REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w92_1_A DATA FIRST_RESID 173 DATA SEQUENCE TLKPKEIKFN SWEELLKWEP GAREDDAINR GSVVLASRRT GHLVNEKASK DATA SEQUENCE EAKVQALSNT NSKAKDHASV GGEEFKAYAF DYWQYLDSMV FWEGLVPTPD DATA SEQUENCE VIDAGHRNGV PVYGTLFFNW SNSIADQERF AEALKQDADG SFPIARKLVD DATA SEQUENCE MAKYYGYDGY FINQETTGDL VKPLGEKMRQ FMLYSKEYAA KVNHPIKYSW DATA SEQUENCE YDAMTYNYGR YHQDGLGEYN YQFMQPEGDK VPADNFFANF NWDKAKNDYT DATA SEQUENCE IATANWIGRN PYDVFAGLEL QQGGSYKTKV KWNDILDENG KLRLSLGLFA DATA SEQUENCE PDTITSLGKT GEDYHKNEDI FFTGYQGDPT GQKPGDKDWY GIANLVADRT DATA SEQUENCE PAVGNTFTTS FNTGHGKKWF VDGKVSKDSE WNYRSVSGVL PTWRWWQTST DATA SEQUENCE GEKLRAEYDF TDAYNGGNSL KFSGDVAGKT DQDVRLYSTK LEVTEKTKLR DATA SEQUENCE VAHKGGKGSK VYMAFSTTPD YKFDDADAWK ELTLSDNWTN EEFDLSSLAG DATA SEQUENCE KTIYAVKLFF EHEGAVKDYQ FNLGQLTISD NHQEPQSPTS FSVVKQSLKN DATA SEQUENCE AQEAEAVVQF KGNKDADFYE VYEKDGDSWK LLTGSSSTTI YLPKVSRSAS DATA SEQUENCE AQGTTQELKV VAVGKNGVRS EAATTTFDWG MTVKDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 173 T HA 0.000 nan 4.350 nan 0.000 0.228 173 T C 0.000 174.693 174.700 -0.012 0.000 1.109 173 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 173 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 174 L N 1.148 122.372 121.223 0.001 0.000 2.357 174 L HA 0.377 4.636 4.340 -0.135 0.000 0.211 174 L C 1.349 178.078 176.870 -0.234 0.000 1.075 174 L CA 0.985 55.830 54.840 0.009 0.000 0.830 174 L CB -0.124 42.047 42.059 0.188 0.000 0.996 174 L HN 0.570 nan 8.230 nan 0.000 0.467 175 K N 2.703 122.880 120.400 -0.372 0.000 2.416 175 K HA 0.085 4.324 4.320 -0.135 0.000 0.283 175 K C -2.276 174.049 176.600 -0.458 0.000 1.037 175 K CA -1.536 54.269 56.287 -0.803 0.000 0.995 175 K CB 0.577 32.821 32.500 -0.425 0.000 0.938 175 K HN -0.080 nan 8.250 nan 0.000 0.475 176 P HA 0.140 nan 4.420 nan 0.000 0.275 176 P C -1.208 175.997 177.300 -0.158 0.000 1.227 176 P CA -0.169 62.813 63.100 -0.197 0.000 0.781 176 P CB 1.059 32.693 31.700 -0.110 0.000 0.906 177 K N 1.973 122.298 120.400 -0.125 0.000 2.385 177 K HA 0.327 4.566 4.320 -0.135 0.000 0.248 177 K C 0.128 176.653 176.600 -0.125 0.000 0.955 177 K CA -0.910 55.289 56.287 -0.146 0.000 0.816 177 K CB 2.064 34.475 32.500 -0.147 0.000 1.250 177 K HN 0.477 nan 8.250 nan 0.000 0.434 178 E N 1.411 121.534 120.200 -0.129 0.000 2.437 178 E HA 0.015 4.283 4.350 -0.135 0.000 0.263 178 E C -0.112 176.400 176.600 -0.147 0.000 1.030 178 E CA 0.300 56.643 56.400 -0.095 0.000 0.934 178 E CB 0.450 30.152 29.700 0.004 0.000 0.943 178 E HN 0.300 nan 8.360 nan 0.000 0.444 179 I N 3.182 123.636 120.570 -0.194 0.000 2.325 179 I HA 0.182 4.270 4.170 -0.135 0.000 0.291 179 I C 0.090 176.009 176.117 -0.331 0.000 1.019 179 I CA -0.022 61.102 61.300 -0.293 0.000 1.302 179 I CB 0.490 38.303 38.000 -0.313 0.000 1.401 179 I HN 0.221 nan 8.210 nan 0.000 0.485 180 K N 6.331 126.450 120.400 -0.468 0.000 2.501 180 K HA 0.554 4.792 4.320 -0.135 0.000 0.252 180 K C -1.503 174.777 176.600 -0.533 0.000 0.934 180 K CA -0.670 55.401 56.287 -0.359 0.000 0.797 180 K CB 2.523 34.922 32.500 -0.168 0.000 1.270 180 K HN 0.206 nan 8.250 nan 0.000 0.431 181 F N 1.215 121.136 119.950 -0.048 0.000 2.469 181 F HA 0.329 4.775 4.527 -0.134 0.000 0.332 181 F C 1.313 177.042 175.800 -0.118 0.000 1.103 181 F CA -0.817 57.149 58.000 -0.056 0.000 0.979 181 F CB 1.256 40.223 39.000 -0.054 0.000 1.137 181 F HN 0.451 nan 8.300 nan 0.000 0.463 182 N N 0.439 119.188 118.700 0.083 0.000 2.422 182 N HA 0.002 4.661 4.740 -0.135 0.000 0.181 182 N C -0.167 175.305 175.510 -0.063 0.000 1.080 182 N CA 0.424 53.468 53.050 -0.009 0.000 0.893 182 N CB 0.347 38.837 38.487 0.006 0.000 0.973 182 N HN 0.613 nan 8.380 nan 0.000 0.456 183 S N -2.203 113.464 115.700 -0.056 0.000 2.587 183 S HA 0.267 4.656 4.470 -0.135 0.000 0.269 183 S C -0.107 174.432 174.600 -0.102 0.000 1.154 183 S CA -0.971 57.157 58.200 -0.119 0.000 0.824 183 S CB 0.039 63.246 63.200 0.011 0.000 1.118 183 S HN 0.178 nan 8.310 nan 0.000 0.462 184 W N 0.809 122.137 121.300 0.046 0.000 2.388 184 W HA 0.037 4.618 4.660 -0.131 0.000 0.294 184 W C 2.052 178.576 176.519 0.010 0.000 1.212 184 W CA 1.032 58.384 57.345 0.013 0.000 1.271 184 W CB -0.191 29.285 29.460 0.026 0.000 1.126 184 W HN 0.807 nan 8.180 nan 0.000 0.535 185 E N 0.435 120.781 120.200 0.243 0.000 2.085 185 E HA -0.260 4.009 4.350 -0.135 0.000 0.194 185 E C 1.755 178.445 176.600 0.150 0.000 0.994 185 E CA 1.653 58.151 56.400 0.163 0.000 0.801 185 E CB -0.408 29.366 29.700 0.123 0.000 0.743 185 E HN 0.342 nan 8.360 nan 0.000 0.453 186 E N 0.099 120.395 120.200 0.160 0.000 2.051 186 E HA -0.205 4.064 4.350 -0.135 0.000 0.192 186 E C 1.959 178.675 176.600 0.194 0.000 0.991 186 E CA 0.787 57.320 56.400 0.221 0.000 0.799 186 E CB -0.042 29.839 29.700 0.302 0.000 0.748 186 E HN 0.162 nan 8.360 nan 0.000 0.449 187 L N 0.951 122.154 121.223 -0.032 0.000 2.046 187 L HA -0.150 4.109 4.340 -0.135 0.000 0.208 187 L C 2.092 178.964 176.870 0.004 0.000 1.077 187 L CA 1.504 56.119 54.840 -0.374 0.000 0.747 187 L CB -0.382 41.447 42.059 -0.383 0.000 0.896 187 L HN 0.206 nan 8.230 nan 0.000 0.432 188 L N -0.801 120.480 121.223 0.097 0.000 2.265 188 L HA -0.190 4.069 4.340 -0.135 0.000 0.215 188 L C 2.240 179.193 176.870 0.139 0.000 1.117 188 L CA 1.106 56.014 54.840 0.114 0.000 0.782 188 L CB -0.486 41.632 42.059 0.098 0.000 0.914 188 L HN 0.255 nan 8.230 nan 0.000 0.441 189 K N -1.156 119.339 120.400 0.158 0.000 2.426 189 K HA -0.084 4.155 4.320 -0.135 0.000 0.193 189 K C 0.346 177.062 176.600 0.193 0.000 1.028 189 K CA -0.238 56.138 56.287 0.149 0.000 1.047 189 K CB 0.075 32.656 32.500 0.135 0.000 0.821 189 K HN 0.140 nan 8.250 nan 0.000 0.513 190 W N 3.260 124.608 121.300 0.079 0.000 2.257 190 W HA -0.083 4.497 4.660 -0.133 0.000 0.337 190 W C -0.241 176.308 176.519 0.051 0.000 1.321 190 W CA 0.771 58.190 57.345 0.123 0.000 1.267 190 W CB 0.549 30.096 29.460 0.145 0.000 1.187 190 W HN -0.065 nan 8.180 nan 0.000 0.565 191 E N 6.328 125.953 120.200 -0.958 0.000 2.356 191 E HA 0.267 4.536 4.350 -0.135 0.000 0.275 191 E C -2.451 173.093 176.600 -1.760 0.000 0.904 191 E CA -2.163 53.588 56.400 -1.082 0.000 0.757 191 E CB 1.306 30.712 29.700 -0.490 0.000 1.232 191 E HN 0.158 nan 8.360 nan 0.000 0.442 192 P HA 0.055 nan 4.420 nan 0.000 0.264 192 P C 0.799 177.528 177.300 -0.952 0.000 1.193 192 P CA 0.839 62.988 63.100 -1.585 0.000 0.763 192 P CB 0.298 31.352 31.700 -1.077 0.000 0.810 193 G N 2.699 111.036 108.800 -0.773 0.000 2.184 193 G HA2 -0.297 3.582 3.960 -0.135 0.000 0.264 193 G HA3 -0.297 3.582 3.960 -0.135 0.000 0.264 193 G C 0.847 175.640 174.900 -0.177 0.000 0.975 193 G CA 0.254 45.222 45.100 -0.219 0.000 0.642 193 G HN 0.760 nan 8.290 nan 0.000 0.536 194 A N -0.421 122.227 122.820 -0.286 0.000 2.307 194 A HA 0.598 4.836 4.320 -0.135 0.000 0.218 194 A C 1.200 178.741 177.584 -0.071 0.000 1.228 194 A CA 0.571 52.497 52.037 -0.184 0.000 0.857 194 A CB 0.104 18.954 19.000 -0.250 0.000 0.897 194 A HN 0.504 nan 8.150 nan 0.000 0.495 195 R N 0.047 120.544 120.500 -0.004 0.000 2.589 195 R HA 0.315 4.574 4.340 -0.135 0.000 0.293 195 R C 0.739 177.079 176.300 0.066 0.000 0.963 195 R CA -0.112 56.025 56.100 0.062 0.000 0.905 195 R CB 1.104 31.493 30.300 0.148 0.000 1.144 195 R HN 0.547 nan 8.270 nan 0.000 0.459 196 E N 1.220 121.445 120.200 0.042 0.000 2.204 196 E HA -0.220 4.049 4.350 -0.135 0.000 0.195 196 E C 0.076 176.703 176.600 0.046 0.000 0.990 196 E CA 1.534 57.954 56.400 0.034 0.000 0.821 196 E CB 0.033 29.743 29.700 0.016 0.000 0.750 196 E HN 0.619 nan 8.360 nan 0.000 0.477 197 D N 0.238 120.673 120.400 0.059 0.000 2.363 197 D HA -0.032 4.527 4.640 -0.135 0.000 0.214 197 D C 0.768 177.152 176.300 0.139 0.000 1.093 197 D CA -0.160 53.877 54.000 0.062 0.000 0.837 197 D CB 0.058 40.862 40.800 0.008 0.000 0.948 197 D HN -0.025 nan 8.370 nan 0.000 0.507 198 D N 1.672 122.199 120.400 0.213 0.000 2.133 198 D HA -0.170 4.389 4.640 -0.135 0.000 0.195 198 D C 2.097 178.552 176.300 0.259 0.000 0.997 198 D CA 1.989 56.210 54.000 0.368 0.000 0.840 198 D CB -0.275 40.782 40.800 0.428 0.000 0.947 198 D HN 0.370 nan 8.370 nan 0.000 0.452 199 A N 0.347 123.257 122.820 0.150 0.000 1.978 199 A HA -0.143 4.096 4.320 -0.135 0.000 0.220 199 A C 2.363 179.984 177.584 0.062 0.000 1.170 199 A CA 0.960 53.044 52.037 0.077 0.000 0.636 199 A CB -0.543 18.478 19.000 0.035 0.000 0.810 199 A HN 0.245 nan 8.150 nan 0.000 0.448 200 I N -0.918 119.702 120.570 0.083 0.000 2.480 200 I HA -0.154 3.935 4.170 -0.135 0.000 0.251 200 I C 1.975 178.153 176.117 0.102 0.000 1.124 200 I CA 1.023 62.371 61.300 0.080 0.000 1.444 200 I CB -0.400 37.644 38.000 0.074 0.000 1.098 200 I HN 0.366 nan 8.210 nan 0.000 0.428 201 N N 0.569 119.353 118.700 0.140 0.000 2.453 201 N HA -0.042 4.617 4.740 -0.135 0.000 0.183 201 N C 0.312 175.958 175.510 0.225 0.000 1.041 201 N CA 0.113 53.245 53.050 0.136 0.000 0.900 201 N CB 0.099 38.644 38.487 0.097 0.000 0.961 201 N HN 0.223 nan 8.380 nan 0.000 0.443 202 R N 1.141 121.796 120.500 0.258 0.000 2.570 202 R HA 0.097 4.355 4.340 -0.135 0.000 0.277 202 R C 0.695 177.060 176.300 0.108 0.000 1.039 202 R CA -0.332 55.880 56.100 0.187 0.000 1.065 202 R CB 0.379 30.627 30.300 -0.087 0.000 0.964 202 R HN 0.057 nan 8.270 nan 0.000 0.428 203 G N 0.728 109.595 108.800 0.111 0.000 2.484 203 G HA2 0.007 3.886 3.960 -0.135 0.000 0.235 203 G HA3 0.007 3.886 3.960 -0.135 0.000 0.235 203 G C 0.184 175.118 174.900 0.057 0.000 1.282 203 G CA -0.416 44.720 45.100 0.060 0.000 0.857 203 G HN 0.592 nan 8.290 nan 0.000 0.571 204 S N -0.340 115.404 115.700 0.072 0.000 2.604 204 S HA 0.152 4.541 4.470 -0.135 0.000 0.235 204 S C 0.387 175.052 174.600 0.108 0.000 1.043 204 S CA -0.162 58.089 58.200 0.086 0.000 0.997 204 S CB 0.851 64.117 63.200 0.109 0.000 0.956 204 S HN 0.368 nan 8.310 nan 0.000 0.535 205 V N 3.905 123.894 119.914 0.124 0.000 2.370 205 V HA 0.422 4.461 4.120 -0.135 0.000 0.283 205 V C 0.216 176.440 176.094 0.216 0.000 1.023 205 V CA -1.089 61.293 62.300 0.137 0.000 0.857 205 V CB 1.360 33.252 31.823 0.114 0.000 0.985 205 V HN 0.298 nan 8.190 nan 0.000 0.443 206 V N 4.343 124.332 119.914 0.124 0.000 2.843 206 V HA 0.374 4.413 4.120 -0.135 0.000 0.305 206 V C 0.163 176.206 176.094 -0.084 0.000 1.065 206 V CA -0.527 61.809 62.300 0.060 0.000 1.116 206 V CB 0.965 32.799 31.823 0.019 0.000 0.968 206 V HN 0.720 nan 8.190 nan 0.000 0.487 207 L N 5.519 126.499 121.223 -0.404 0.000 2.562 207 L HA 0.496 4.755 4.340 -0.135 0.000 0.271 207 L C 0.799 177.546 176.870 -0.206 0.000 1.167 207 L CA 0.936 55.442 54.840 -0.556 0.000 0.917 207 L CB -0.461 41.187 42.059 -0.686 0.000 1.187 207 L HN 1.129 nan 8.230 nan 0.000 0.482 208 A N 4.269 127.015 122.820 -0.124 0.000 2.407 208 A HA 0.484 4.723 4.320 -0.135 0.000 0.248 208 A C 0.598 178.156 177.584 -0.043 0.000 1.082 208 A CA -0.236 51.767 52.037 -0.057 0.000 0.785 208 A CB -0.019 18.964 19.000 -0.028 0.000 1.020 208 A HN 0.837 nan 8.150 nan 0.000 0.489 209 S N 0.710 116.397 115.700 -0.022 0.000 2.603 209 S HA 0.491 4.880 4.470 -0.135 0.000 0.268 209 S C 0.263 174.869 174.600 0.010 0.000 1.317 209 S CA -0.338 57.860 58.200 -0.004 0.000 1.012 209 S CB 0.525 63.724 63.200 -0.001 0.000 0.926 209 S HN 0.661 nan 8.310 nan 0.000 0.539 210 R N 0.473 120.988 120.500 0.024 0.000 2.744 210 R HA 0.476 4.735 4.340 -0.135 0.000 0.279 210 R C -0.533 175.793 176.300 0.044 0.000 0.977 210 R CA -0.858 55.263 56.100 0.034 0.000 0.906 210 R CB 2.068 32.398 30.300 0.051 0.000 1.197 210 R HN 0.580 nan 8.270 nan 0.000 0.463 211 R N 0.572 121.101 120.500 0.048 0.000 2.486 211 R HA 0.323 4.582 4.340 -0.135 0.000 0.286 211 R C -0.971 175.383 176.300 0.089 0.000 0.999 211 R CA -0.245 55.897 56.100 0.070 0.000 0.993 211 R CB 1.430 31.779 30.300 0.082 0.000 1.084 211 R HN 0.482 nan 8.270 nan 0.000 0.487 212 T N 2.889 117.502 114.554 0.098 0.000 2.781 212 T HA 0.309 4.578 4.350 -0.135 0.000 0.305 212 T C 0.269 175.057 174.700 0.146 0.000 1.001 212 T CA -0.518 61.651 62.100 0.114 0.000 0.950 212 T CB 1.324 70.245 68.868 0.089 0.000 0.955 212 T HN 0.773 nan 8.240 nan 0.000 0.471 213 G N 1.033 109.965 108.800 0.220 0.000 2.651 213 G HA2 0.240 4.119 3.960 -0.135 0.000 0.260 213 G HA3 0.240 4.119 3.960 -0.135 0.000 0.260 213 G C -0.201 174.855 174.900 0.260 0.000 1.216 213 G CA -0.561 44.729 45.100 0.317 0.000 0.913 213 G HN 0.858 nan 8.290 nan 0.000 0.535 214 H N -0.836 118.272 119.070 0.064 0.000 3.064 214 H HA 0.054 4.529 4.556 -0.135 0.000 0.329 214 H C 0.861 176.298 175.328 0.181 0.000 1.020 214 H CA -0.217 55.825 56.048 -0.010 0.000 1.402 214 H CB 0.208 29.782 29.762 -0.314 0.000 1.379 214 H HN 0.212 nan 8.280 nan 0.000 0.594 215 L N 5.603 126.858 121.223 0.054 0.000 2.490 215 L HA -0.070 4.189 4.340 -0.135 0.000 0.274 215 L C 1.358 178.407 176.870 0.299 0.000 1.201 215 L CA -0.014 54.920 54.840 0.158 0.000 0.869 215 L CB 0.695 42.760 42.059 0.010 0.000 1.123 215 L HN 0.710 nan 8.230 nan 0.000 0.484 216 V N -1.165 118.839 119.914 0.151 0.000 3.661 216 V HA 0.246 4.285 4.120 -0.135 0.000 0.271 216 V C 0.501 176.464 176.094 -0.219 0.000 1.315 216 V CA -0.016 62.203 62.300 -0.135 0.000 1.072 216 V CB 0.227 31.730 31.823 -0.532 0.000 0.830 216 V HN 0.822 nan 8.190 nan 0.000 0.443 217 N N 1.760 120.408 118.700 -0.086 0.000 2.354 217 N HA 0.200 4.859 4.740 -0.135 0.000 0.287 217 N C 1.001 176.485 175.510 -0.044 0.000 1.016 217 N CA 0.300 53.297 53.050 -0.089 0.000 0.871 217 N CB 2.425 40.867 38.487 -0.074 0.000 1.299 217 N HN 0.593 nan 8.380 nan 0.000 0.482 218 E N 2.320 122.494 120.200 -0.044 0.000 2.267 218 E HA -0.133 4.136 4.350 -0.135 0.000 0.197 218 E C 0.216 176.794 176.600 -0.037 0.000 0.998 218 E CA 1.050 57.434 56.400 -0.028 0.000 0.830 218 E CB 0.139 29.826 29.700 -0.022 0.000 0.751 218 E HN 0.303 nan 8.360 nan 0.000 0.491 219 K N 0.533 120.902 120.400 -0.051 0.000 2.374 219 K HA 0.296 4.535 4.320 -0.135 0.000 0.196 219 K C 0.440 176.993 176.600 -0.079 0.000 1.023 219 K CA 0.400 56.645 56.287 -0.071 0.000 1.103 219 K CB 0.742 33.187 32.500 -0.091 0.000 0.848 219 K HN 0.196 nan 8.250 nan 0.000 0.528 220 A N 1.267 124.056 122.820 -0.053 0.000 2.351 220 A HA 0.308 4.547 4.320 -0.135 0.000 0.257 220 A C 0.083 177.645 177.584 -0.036 0.000 1.087 220 A CA -0.112 51.905 52.037 -0.033 0.000 0.798 220 A CB 0.541 19.552 19.000 0.018 0.000 1.033 220 A HN 0.088 nan 8.150 nan 0.000 0.488 221 S N 0.070 115.747 115.700 -0.038 0.000 2.482 221 S HA 0.399 4.788 4.470 -0.135 0.000 0.303 221 S C 0.546 175.108 174.600 -0.063 0.000 1.091 221 S CA -0.697 57.458 58.200 -0.075 0.000 1.057 221 S CB 1.038 64.166 63.200 -0.121 0.000 1.031 221 S HN 0.631 nan 8.310 nan 0.000 0.485 222 K N 2.372 122.722 120.400 -0.084 0.000 2.400 222 K HA 0.078 4.317 4.320 -0.135 0.000 0.194 222 K C 1.077 177.595 176.600 -0.137 0.000 1.033 222 K CA 0.697 56.947 56.287 -0.062 0.000 1.021 222 K CB 0.204 32.678 32.500 -0.044 0.000 0.808 222 K HN 0.625 nan 8.250 nan 0.000 0.505 223 E N 0.866 120.886 120.200 -0.301 0.000 2.140 223 E HA 0.041 4.310 4.350 -0.135 0.000 0.191 223 E C 0.293 176.478 176.600 -0.692 0.000 0.973 223 E CA 0.174 56.236 56.400 -0.563 0.000 0.829 223 E CB 0.184 29.319 29.700 -0.943 0.000 0.781 223 E HN 0.179 nan 8.360 nan 0.000 0.466 224 A N 1.573 124.048 122.820 -0.575 0.000 2.477 224 A HA 0.212 4.451 4.320 -0.135 0.000 0.246 224 A C -0.122 177.445 177.584 -0.028 0.000 1.078 224 A CA 0.143 52.046 52.037 -0.222 0.000 0.770 224 A CB 0.244 19.215 19.000 -0.050 0.000 1.011 224 A HN -0.009 nan 8.150 nan 0.000 0.494 225 K N 0.708 121.126 120.400 0.030 0.000 2.350 225 K HA 0.703 4.942 4.320 -0.135 0.000 0.241 225 K C -1.430 175.386 176.600 0.360 0.000 0.994 225 K CA -0.808 55.601 56.287 0.203 0.000 0.839 225 K CB 2.388 35.048 32.500 0.266 0.000 1.244 225 K HN 0.370 nan 8.250 nan 0.000 0.443 226 V N 1.555 121.799 119.914 0.550 0.000 2.483 226 V HA 0.276 4.315 4.120 -0.135 0.000 0.297 226 V C -0.850 175.613 176.094 0.616 0.000 1.027 226 V CA -0.831 61.832 62.300 0.605 0.000 0.855 226 V CB 1.448 33.590 31.823 0.532 0.000 0.995 226 V HN 0.693 nan 8.190 nan 0.000 0.424 227 Q N 2.969 123.105 119.800 0.560 0.000 2.316 227 Q HA 0.782 5.041 4.340 -0.135 0.000 0.264 227 Q C -0.563 175.625 176.000 0.314 0.000 0.987 227 Q CA -0.594 55.391 55.803 0.303 0.000 0.852 227 Q CB 1.957 30.668 28.738 -0.046 0.000 1.287 227 Q HN 0.940 nan 8.270 nan 0.000 0.448 228 A N 4.187 127.138 122.820 0.219 0.000 2.276 228 A HA 0.537 4.776 4.320 -0.135 0.000 0.316 228 A C -1.291 176.285 177.584 -0.013 0.000 1.229 228 A CA -0.572 51.527 52.037 0.104 0.000 0.851 228 A CB 0.514 19.507 19.000 -0.012 0.000 1.165 228 A HN 0.636 nan 8.150 nan 0.000 0.513 229 L N 2.805 123.936 121.223 -0.152 0.000 2.297 229 L HA 0.432 4.691 4.340 -0.135 0.000 0.277 229 L C 0.083 176.626 176.870 -0.545 0.000 1.040 229 L CA 0.555 55.151 54.840 -0.405 0.000 0.867 229 L CB 0.686 42.264 42.059 -0.803 0.000 1.244 229 L HN 0.581 nan 8.230 nan 0.000 0.433 230 S N 1.778 117.253 115.700 -0.376 0.000 2.513 230 S HA 0.445 4.834 4.470 -0.135 0.000 0.299 230 S C -0.079 174.252 174.600 -0.448 0.000 1.087 230 S CA -0.822 57.071 58.200 -0.512 0.000 1.012 230 S CB 1.342 64.216 63.200 -0.543 0.000 1.044 230 S HN 0.504 nan 8.310 nan 0.000 0.485 231 N N 1.718 120.098 118.700 -0.534 0.000 2.448 231 N HA 0.119 4.778 4.740 -0.135 0.000 0.250 231 N C 1.203 176.396 175.510 -0.527 0.000 1.136 231 N CA -0.210 52.567 53.050 -0.456 0.000 0.953 231 N CB 0.635 38.899 38.487 -0.371 0.000 1.251 231 N HN 0.694 nan 8.380 nan 0.000 0.502 232 T N -1.454 112.840 114.554 -0.434 0.000 3.067 232 T HA 0.073 4.342 4.350 -0.135 0.000 0.261 232 T C 0.622 175.262 174.700 -0.101 0.000 1.110 232 T CA 0.485 62.470 62.100 -0.192 0.000 1.113 232 T CB 0.137 69.061 68.868 0.092 0.000 0.917 232 T HN 0.210 nan 8.240 nan 0.000 0.499 233 N N 1.204 119.790 118.700 -0.189 0.000 2.402 233 N HA 0.480 5.139 4.740 -0.135 0.000 0.294 233 N C -0.802 174.513 175.510 -0.325 0.000 1.203 233 N CA -0.607 52.340 53.050 -0.172 0.000 0.838 233 N CB 1.755 40.204 38.487 -0.063 0.000 1.306 233 N HN 0.191 nan 8.380 nan 0.000 0.510 234 S N 0.105 115.545 115.700 -0.433 0.000 2.563 234 S HA 0.007 4.396 4.470 -0.135 0.000 0.284 234 S C 0.860 175.069 174.600 -0.651 0.000 1.331 234 S CA 0.162 58.067 58.200 -0.492 0.000 1.047 234 S CB 0.237 63.181 63.200 -0.427 0.000 0.859 234 S HN 0.292 nan 8.310 nan 0.000 0.514 235 K N 2.328 122.537 120.400 -0.319 0.000 2.367 235 K HA 0.224 4.463 4.320 -0.135 0.000 0.194 235 K C 0.754 177.353 176.600 -0.001 0.000 1.027 235 K CA 0.277 56.472 56.287 -0.153 0.000 1.075 235 K CB -0.371 32.063 32.500 -0.110 0.000 0.845 235 K HN 0.692 nan 8.250 nan 0.000 0.529 236 A N 3.121 125.937 122.820 -0.008 0.000 2.567 236 A HA -0.049 4.190 4.320 -0.135 0.000 0.240 236 A C 0.316 178.015 177.584 0.191 0.000 1.053 236 A CA 0.033 52.117 52.037 0.078 0.000 0.755 236 A CB -0.289 18.746 19.000 0.059 0.000 0.978 236 A HN 0.342 nan 8.150 nan 0.000 0.507 237 K N 1.929 122.388 120.400 0.098 0.000 2.469 237 K HA 0.144 4.383 4.320 -0.135 0.000 0.274 237 K C -0.097 176.536 176.600 0.055 0.000 0.983 237 K CA 0.422 56.749 56.287 0.066 0.000 0.974 237 K CB 0.213 32.731 32.500 0.030 0.000 0.913 237 K HN 0.612 nan 8.250 nan 0.000 0.493 238 D N 0.815 121.209 120.400 -0.010 0.000 2.911 238 D HA -0.200 4.359 4.640 -0.135 0.000 0.227 238 D C -0.355 175.946 176.300 0.002 0.000 1.164 238 D CA 1.229 55.209 54.000 -0.033 0.000 0.782 238 D CB -1.221 39.583 40.800 0.007 0.000 1.094 238 D HN 0.839 nan 8.370 nan 0.000 0.425 239 H N -1.395 117.687 119.070 0.019 0.000 2.707 239 H HA 0.576 5.051 4.556 -0.135 0.000 0.359 239 H C 0.313 175.662 175.328 0.036 0.000 1.113 239 H CA 0.095 56.164 56.048 0.035 0.000 1.422 239 H CB 0.785 30.561 29.762 0.023 0.000 1.443 239 H HN 0.130 nan 8.280 nan 0.000 0.591 240 A N 2.352 125.254 122.820 0.137 0.000 2.322 240 A HA 0.185 4.424 4.320 -0.135 0.000 0.269 240 A C 1.367 179.045 177.584 0.157 0.000 1.094 240 A CA -0.119 51.966 52.037 0.080 0.000 0.807 240 A CB 0.217 19.330 19.000 0.188 0.000 1.047 240 A HN 0.887 nan 8.150 nan 0.000 0.487 241 S N 0.554 116.296 115.700 0.069 0.000 2.515 241 S HA -0.083 4.305 4.470 -0.135 0.000 0.231 241 S C 1.179 175.876 174.600 0.161 0.000 0.987 241 S CA 1.175 59.440 58.200 0.108 0.000 0.936 241 S CB -0.785 62.424 63.200 0.015 0.000 0.766 241 S HN 1.495 nan 8.310 nan 0.000 0.528 242 V N -2.628 117.418 119.914 0.219 0.000 3.590 242 V HA 0.691 4.730 4.120 -0.135 0.000 0.265 242 V C 1.144 177.473 176.094 0.392 0.000 1.239 242 V CA 0.220 62.703 62.300 0.304 0.000 1.117 242 V CB -0.807 31.223 31.823 0.345 0.000 0.818 242 V HN 0.787 nan 8.190 nan 0.000 0.451 243 G N -0.744 108.234 108.800 0.297 0.000 2.250 243 G HA2 0.483 4.361 3.960 -0.135 0.000 0.196 243 G HA3 0.483 4.361 3.960 -0.135 0.000 0.196 243 G C -0.087 174.871 174.900 0.096 0.000 1.308 243 G CA -0.241 44.930 45.100 0.119 0.000 1.207 243 G HN 1.707 nan 8.290 nan 0.000 0.505 244 G N -1.791 106.888 108.800 -0.202 0.000 2.430 244 G HA2 0.529 4.408 3.960 -0.135 0.000 0.300 244 G HA3 0.529 4.408 3.960 -0.135 0.000 0.300 244 G C -1.126 173.747 174.900 -0.046 0.000 1.330 244 G CA 0.100 45.209 45.100 0.015 0.000 0.813 244 G HN 0.670 nan 8.290 nan 0.000 0.487 245 E N 1.353 121.641 120.200 0.148 0.000 2.392 245 E HA 0.177 4.446 4.350 -0.135 0.000 0.307 245 E C -0.052 176.627 176.600 0.132 0.000 1.505 245 E CA 0.195 56.710 56.400 0.191 0.000 1.716 245 E CB -0.116 29.708 29.700 0.206 0.000 1.450 245 E HN 0.639 nan 8.360 nan 0.000 0.484 246 E N -0.768 119.481 120.200 0.082 0.000 2.321 246 E HA 0.163 4.432 4.350 -0.135 0.000 0.278 246 E C -0.178 176.455 176.600 0.055 0.000 0.902 246 E CA -0.746 55.693 56.400 0.066 0.000 0.758 246 E CB 0.593 30.309 29.700 0.027 0.000 1.213 246 E HN -0.061 nan 8.360 nan 0.000 0.426 247 F N 2.915 122.793 119.950 -0.120 0.000 2.128 247 F HA 0.205 4.651 4.527 -0.135 0.000 0.295 247 F C 0.590 176.326 175.800 -0.107 0.000 1.100 247 F CA 0.902 58.768 58.000 -0.224 0.000 1.260 247 F CB 0.061 38.893 39.000 -0.281 0.000 1.009 247 F HN 0.366 nan 8.300 nan 0.000 0.476 248 K N 1.538 121.789 120.400 -0.247 0.000 2.453 248 K HA 0.401 4.640 4.320 -0.135 0.000 0.280 248 K C -0.529 175.900 176.600 -0.284 0.000 1.045 248 K CA 0.514 56.586 56.287 -0.358 0.000 1.059 248 K CB -0.003 32.361 32.500 -0.226 0.000 0.901 248 K HN 0.340 nan 8.250 nan 0.000 0.475 249 A N 3.059 125.647 122.820 -0.387 0.000 2.597 249 A HA 0.165 4.404 4.320 -0.135 0.000 0.292 249 A C -1.897 175.327 177.584 -0.600 0.000 1.057 249 A CA -0.818 50.987 52.037 -0.386 0.000 0.674 249 A CB 0.439 19.241 19.000 -0.330 0.000 1.278 249 A HN 0.648 nan 8.150 nan 0.000 0.416 250 Y N 2.020 121.970 120.300 -0.583 0.000 2.532 250 Y HA 0.447 4.915 4.550 -0.135 0.000 0.337 250 Y C 0.860 176.464 175.900 -0.493 0.000 1.274 250 Y CA -0.271 57.433 58.100 -0.661 0.000 1.817 250 Y CB -0.238 38.010 38.460 -0.353 0.000 1.769 250 Y HN 0.793 nan 8.280 nan 0.000 0.447 251 A N 6.181 128.475 122.820 -0.876 0.000 3.118 251 A HA 0.140 4.379 4.320 -0.135 0.000 0.256 251 A C -0.348 177.129 177.584 -0.178 0.000 1.667 251 A CA -0.503 51.208 52.037 -0.544 0.000 1.338 251 A CB -1.480 16.863 19.000 -1.094 0.000 1.127 251 A HN 0.629 nan 8.150 nan 0.000 0.634 252 F N 2.364 122.018 119.950 -0.493 0.000 2.578 252 F HA 0.240 4.687 4.527 -0.134 0.000 0.376 252 F C 0.661 176.219 175.800 -0.403 0.000 1.085 252 F CA 0.510 58.150 58.000 -0.601 0.000 1.260 252 F CB 0.854 39.224 39.000 -1.051 0.000 1.095 252 F HN 0.582 nan 8.300 nan 0.000 0.573 253 D N 2.875 122.588 120.400 -1.145 0.000 2.602 253 D HA -0.011 4.548 4.640 -0.135 0.000 0.265 253 D C -0.372 175.284 176.300 -1.074 0.000 1.454 253 D CA 0.057 53.587 54.000 -0.782 0.000 0.795 253 D CB -1.408 39.267 40.800 -0.208 0.000 1.140 253 D HN 0.545 nan 8.370 nan 0.000 0.486 254 Y N 0.383 119.525 120.300 -1.929 0.000 2.801 254 Y HA 0.247 4.716 4.550 -0.135 0.000 0.340 254 Y C 0.496 176.027 175.900 -0.614 0.000 1.088 254 Y CA -0.818 56.570 58.100 -1.187 0.000 1.444 254 Y CB -0.183 37.376 38.460 -1.502 0.000 1.251 254 Y HN -0.047 nan 8.280 nan 0.000 0.522 255 W N 0.333 121.584 121.300 -0.082 0.000 2.364 255 W HA -0.264 4.314 4.660 -0.136 0.000 0.281 255 W C 2.420 178.998 176.519 0.098 0.000 1.219 255 W CA 1.122 58.594 57.345 0.213 0.000 1.220 255 W CB -0.191 29.355 29.460 0.143 0.000 1.127 255 W HN 0.328 nan 8.180 nan 0.000 0.556 256 Q N -0.067 119.795 119.800 0.104 0.000 2.297 256 Q HA -0.223 4.036 4.340 -0.135 0.000 0.208 256 Q C 0.923 176.804 176.000 -0.199 0.000 0.981 256 Q CA 1.572 57.295 55.803 -0.133 0.000 0.876 256 Q CB -1.191 27.309 28.738 -0.395 0.000 0.921 256 Q HN 0.449 nan 8.270 nan 0.000 0.446 257 Y N 0.327 120.793 120.300 0.276 0.000 2.458 257 Y HA 0.387 4.856 4.550 -0.136 0.000 0.256 257 Y C 0.766 176.894 175.900 0.381 0.000 1.159 257 Y CA -0.369 57.927 58.100 0.326 0.000 1.261 257 Y CB 0.652 39.356 38.460 0.406 0.000 1.119 257 Y HN -0.071 nan 8.280 nan 0.000 0.524 258 L N 0.936 122.449 121.223 0.483 0.000 2.307 258 L HA 0.169 4.427 4.340 -0.135 0.000 0.282 258 L C 1.285 178.395 176.870 0.399 0.000 1.051 258 L CA -0.232 54.891 54.840 0.472 0.000 0.804 258 L CB 1.304 43.643 42.059 0.466 0.000 1.197 258 L HN 0.159 nan 8.230 nan 0.000 0.431 259 D N 1.214 121.860 120.400 0.409 0.000 2.149 259 D HA -0.078 4.481 4.640 -0.135 0.000 0.201 259 D C 0.172 176.665 176.300 0.322 0.000 0.972 259 D CA 0.952 55.181 54.000 0.381 0.000 0.835 259 D CB 0.660 41.761 40.800 0.502 0.000 0.966 259 D HN 0.586 nan 8.370 nan 0.000 0.476 260 S N -1.099 114.787 115.700 0.309 0.000 2.578 260 S HA 0.455 4.844 4.470 -0.135 0.000 0.272 260 S C -0.933 173.782 174.600 0.191 0.000 1.145 260 S CA -1.052 57.260 58.200 0.186 0.000 0.835 260 S CB 1.818 65.123 63.200 0.175 0.000 1.104 260 S HN 0.153 nan 8.310 nan 0.000 0.458 261 M N 2.408 122.078 119.600 0.118 0.000 2.253 261 M HA 0.612 5.011 4.480 -0.135 0.000 0.314 261 M C -1.901 174.485 176.300 0.143 0.000 1.019 261 M CA -0.665 54.716 55.300 0.134 0.000 0.932 261 M CB 1.561 34.287 32.600 0.211 0.000 1.606 261 M HN 0.650 nan 8.290 nan 0.000 0.430 262 V N 5.670 125.695 119.914 0.186 0.000 2.364 262 V HA 0.236 4.275 4.120 -0.135 0.000 0.272 262 V C -0.521 175.705 176.094 0.221 0.000 1.036 262 V CA -0.437 62.030 62.300 0.277 0.000 0.880 262 V CB 0.943 32.922 31.823 0.260 0.000 0.991 262 V HN 0.755 nan 8.190 nan 0.000 0.460 263 F N 5.573 125.591 119.950 0.115 0.000 2.556 263 F HA 0.117 4.562 4.527 -0.136 0.000 0.344 263 F C 0.977 176.835 175.800 0.097 0.000 1.255 263 F CA 0.090 58.127 58.000 0.061 0.000 1.091 263 F CB 0.050 39.044 39.000 -0.009 0.000 1.325 263 F HN 0.758 nan 8.300 nan 0.000 0.627 264 W N 4.598 125.631 121.300 -0.445 0.000 2.467 264 W HA -0.130 4.447 4.660 -0.138 0.000 0.275 264 W C 1.119 177.402 176.519 -0.394 0.000 1.239 264 W CA 1.176 58.286 57.345 -0.392 0.000 1.266 264 W CB 0.305 29.496 29.460 -0.449 0.000 1.112 264 W HN 0.567 nan 8.180 nan 0.000 0.576 265 E N -0.367 119.485 120.200 -0.580 0.000 2.358 265 E HA 0.084 4.353 4.350 -0.135 0.000 0.195 265 E C 0.880 177.337 176.600 -0.238 0.000 1.010 265 E CA 0.580 56.700 56.400 -0.468 0.000 0.856 265 E CB 0.086 29.482 29.700 -0.508 0.000 0.795 265 E HN 0.160 nan 8.360 nan 0.000 0.504 266 G N -0.649 108.130 108.800 -0.035 0.000 2.550 266 G HA2 0.200 4.078 3.960 -0.135 0.000 0.293 266 G HA3 0.200 4.078 3.960 -0.135 0.000 0.293 266 G C -0.458 174.605 174.900 0.273 0.000 1.402 266 G CA -0.827 44.375 45.100 0.169 0.000 0.784 266 G HN -0.006 nan 8.290 nan 0.000 0.482 267 L N -0.446 120.901 121.223 0.206 0.000 2.156 267 L HA 0.326 4.585 4.340 -0.135 0.000 0.208 267 L C 0.709 177.700 176.870 0.201 0.000 1.095 267 L CA 1.344 56.355 54.840 0.286 0.000 0.770 267 L CB 0.127 42.369 42.059 0.306 0.000 0.914 267 L HN 0.254 nan 8.230 nan 0.000 0.439 268 V N 1.201 121.084 119.914 -0.051 0.000 2.349 268 V HA 0.371 4.409 4.120 -0.135 0.000 0.284 268 V C -2.284 173.285 176.094 -0.876 0.000 1.014 268 V CA -1.678 60.361 62.300 -0.435 0.000 0.826 268 V CB 1.037 32.687 31.823 -0.289 0.000 1.009 268 V HN 0.049 nan 8.190 nan 0.000 0.431 269 P HA 0.177 nan 4.420 nan 0.000 0.269 269 P C 0.285 176.976 177.300 -1.015 0.000 1.209 269 P CA 0.087 62.189 63.100 -1.663 0.000 0.776 269 P CB 0.293 31.435 31.700 -0.929 0.000 0.876 270 T N 0.543 114.568 114.554 -0.882 0.000 2.899 270 T HA 0.193 4.462 4.350 -0.135 0.000 0.295 270 T C -1.574 173.032 174.700 -0.155 0.000 1.033 270 T CA -1.528 60.381 62.100 -0.319 0.000 1.084 270 T CB 0.142 68.975 68.868 -0.058 0.000 0.979 270 T HN 0.276 nan 8.240 nan 0.000 0.532 271 P HA -0.113 nan 4.420 nan 0.000 0.218 271 P C 1.094 178.420 177.300 0.043 0.000 1.149 271 P CA 1.198 64.300 63.100 0.004 0.000 0.817 271 P CB 0.003 31.736 31.700 0.055 0.000 0.785 272 D N 0.390 120.846 120.400 0.094 0.000 2.123 272 D HA -0.129 4.430 4.640 -0.135 0.000 0.196 272 D C 1.854 178.236 176.300 0.135 0.000 0.992 272 D CA 1.092 55.179 54.000 0.145 0.000 0.833 272 D CB -1.450 39.468 40.800 0.197 0.000 0.954 272 D HN 0.084 nan 8.370 nan 0.000 0.455 273 V N 0.801 120.792 119.914 0.128 0.000 2.407 273 V HA -0.116 3.923 4.120 -0.135 0.000 0.245 273 V C 2.759 178.880 176.094 0.045 0.000 1.041 273 V CA 0.960 63.366 62.300 0.177 0.000 1.040 273 V CB -0.438 31.537 31.823 0.252 0.000 0.671 273 V HN 0.165 nan 8.190 nan 0.000 0.455 274 I N 0.426 120.951 120.570 -0.076 0.000 2.163 274 I HA -0.249 3.840 4.170 -0.135 0.000 0.243 274 I C 2.306 178.253 176.117 -0.283 0.000 1.085 274 I CA 1.736 62.879 61.300 -0.261 0.000 1.347 274 I CB -0.546 37.302 38.000 -0.253 0.000 1.044 274 I HN 0.305 nan 8.210 nan 0.000 0.408 275 D N 1.073 121.407 120.400 -0.110 0.000 2.117 275 D HA -0.132 4.427 4.640 -0.135 0.000 0.197 275 D C 2.265 178.519 176.300 -0.077 0.000 0.987 275 D CA 1.613 55.586 54.000 -0.045 0.000 0.829 275 D CB -0.230 40.589 40.800 0.032 0.000 0.961 275 D HN 0.353 nan 8.370 nan 0.000 0.460 276 A N 0.755 123.527 122.820 -0.081 0.000 1.877 276 A HA -0.012 4.227 4.320 -0.135 0.000 0.216 276 A C 2.374 179.557 177.584 -0.668 0.000 1.186 276 A CA 2.133 54.075 52.037 -0.158 0.000 0.620 276 A CB -1.094 17.994 19.000 0.146 0.000 0.822 276 A HN 0.304 nan 8.150 nan 0.000 0.443 277 G N -1.358 106.996 108.800 -0.744 0.000 2.404 277 G HA2 -0.217 3.662 3.960 -0.135 0.000 0.215 277 G HA3 -0.217 3.662 3.960 -0.135 0.000 0.215 277 G C 1.461 176.098 174.900 -0.439 0.000 1.174 277 G CA 1.067 45.520 45.100 -1.079 0.000 0.780 277 G HN 0.767 nan 8.290 nan 0.000 0.537 278 H N -0.232 118.656 119.070 -0.303 0.000 2.353 278 H HA -0.051 4.423 4.556 -0.136 0.000 0.300 278 H C 2.735 177.966 175.328 -0.161 0.000 1.090 278 H CA 1.058 57.008 56.048 -0.163 0.000 1.327 278 H CB 0.152 29.873 29.762 -0.069 0.000 1.383 278 H HN 0.247 nan 8.280 nan 0.000 0.508 279 R N 1.035 121.498 120.500 -0.061 0.000 2.120 279 R HA -0.092 4.167 4.340 -0.135 0.000 0.234 279 R C 1.275 177.510 176.300 -0.108 0.000 1.123 279 R CA 1.239 57.299 56.100 -0.066 0.000 0.975 279 R CB 0.064 30.329 30.300 -0.059 0.000 0.866 279 R HN 0.350 nan 8.270 nan 0.000 0.446 280 N N -0.325 118.217 118.700 -0.264 0.000 2.383 280 N HA 0.013 4.672 4.740 -0.135 0.000 0.192 280 N C 0.363 175.815 175.510 -0.097 0.000 1.141 280 N CA 0.924 53.839 53.050 -0.226 0.000 0.851 280 N CB 1.019 39.193 38.487 -0.522 0.000 0.976 280 N HN 0.498 nan 8.380 nan 0.000 0.465 281 G N 0.566 109.313 108.800 -0.088 0.000 2.147 281 G HA2 -0.247 3.632 3.960 -0.135 0.000 0.244 281 G HA3 -0.247 3.632 3.960 -0.135 0.000 0.244 281 G C -0.153 174.758 174.900 0.018 0.000 1.005 281 G CA 0.021 45.104 45.100 -0.028 0.000 0.713 281 G HN 0.178 nan 8.290 nan 0.000 0.515 282 V N 2.276 122.197 119.914 0.012 0.000 2.384 282 V HA 0.535 4.574 4.120 -0.135 0.000 0.287 282 V C -1.537 174.618 176.094 0.103 0.000 1.020 282 V CA -1.730 60.639 62.300 0.114 0.000 0.850 282 V CB 2.030 34.038 31.823 0.308 0.000 0.987 282 V HN 0.184 nan 8.190 nan 0.000 0.436 283 P HA 0.239 nan 4.420 nan 0.000 0.272 283 P C -0.920 176.262 177.300 -0.197 0.000 1.223 283 P CA -0.049 63.036 63.100 -0.026 0.000 0.784 283 P CB 1.340 32.967 31.700 -0.122 0.000 0.923 284 V N 3.492 123.314 119.914 -0.154 0.000 2.531 284 V HA 0.329 4.367 4.120 -0.135 0.000 0.301 284 V C -0.716 175.329 176.094 -0.081 0.000 1.034 284 V CA -0.452 61.767 62.300 -0.135 0.000 0.865 284 V CB 1.155 32.969 31.823 -0.015 0.000 0.995 284 V HN 0.370 nan 8.190 nan 0.000 0.424 285 Y N 2.009 122.428 120.300 0.198 0.000 2.429 285 Y HA 0.765 5.236 4.550 -0.131 0.000 0.342 285 Y C 0.839 176.810 175.900 0.119 0.000 1.004 285 Y CA -0.992 57.206 58.100 0.164 0.000 1.075 285 Y CB 1.734 40.347 38.460 0.254 0.000 1.214 285 Y HN 0.732 nan 8.280 nan 0.000 0.455 286 G N 0.438 109.314 108.800 0.126 0.000 2.580 286 G HA2 0.489 4.368 3.960 -0.135 0.000 0.278 286 G HA3 0.489 4.368 3.960 -0.135 0.000 0.278 286 G C -0.849 174.324 174.900 0.455 0.000 1.212 286 G CA -0.536 44.674 45.100 0.184 0.000 0.939 286 G HN 0.489 nan 8.290 nan 0.000 0.513 287 T N 0.392 115.188 114.554 0.402 0.000 2.812 287 T HA 0.372 4.640 4.350 -0.135 0.000 0.282 287 T C -0.843 174.003 174.700 0.244 0.000 0.990 287 T CA -0.305 61.974 62.100 0.299 0.000 0.960 287 T CB 1.574 70.387 68.868 -0.091 0.000 0.948 287 T HN 0.371 nan 8.240 nan 0.000 0.438 288 L N 5.055 126.439 121.223 0.268 0.000 2.272 288 L HA 0.635 4.894 4.340 -0.135 0.000 0.284 288 L C -1.412 175.436 176.870 -0.037 0.000 1.045 288 L CA -0.809 54.079 54.840 0.080 0.000 0.842 288 L CB -0.110 42.026 42.059 0.127 0.000 1.224 288 L HN 0.562 nan 8.230 nan 0.000 0.430 289 F N 6.034 125.757 119.950 -0.378 0.000 2.388 289 F HA 0.589 5.034 4.527 -0.137 0.000 0.358 289 F C -1.349 174.185 175.800 -0.445 0.000 1.122 289 F CA -1.414 56.368 58.000 -0.362 0.000 1.056 289 F CB 0.765 39.524 39.000 -0.402 0.000 1.155 289 F HN 0.277 nan 8.300 nan 0.000 0.461 290 F N 4.823 124.529 119.950 -0.406 0.000 2.404 290 F HA 0.363 4.810 4.527 -0.133 0.000 0.354 290 F C 0.591 175.878 175.800 -0.855 0.000 1.122 290 F CA -0.921 56.778 58.000 -0.503 0.000 1.080 290 F CB 0.576 39.447 39.000 -0.215 0.000 1.131 290 F HN 0.357 nan 8.300 nan 0.000 0.471 291 N N 1.613 119.919 118.700 -0.657 0.000 2.395 291 N HA -0.155 4.504 4.740 -0.135 0.000 0.246 291 N C -0.633 174.828 175.510 -0.081 0.000 1.246 291 N CA -0.155 52.589 53.050 -0.509 0.000 0.879 291 N CB 0.422 38.781 38.487 -0.214 0.000 1.098 291 N HN 0.753 nan 8.380 nan 0.000 0.444 292 W N 2.359 123.651 121.300 -0.015 0.000 2.659 292 W HA 0.204 4.784 4.660 -0.134 0.000 0.342 292 W C 0.236 176.765 176.519 0.017 0.000 1.287 292 W CA 0.447 57.827 57.345 0.058 0.000 1.460 292 W CB 0.047 29.594 29.460 0.146 0.000 1.503 292 W HN 0.330 nan 8.180 nan 0.000 0.483 293 S N 3.873 119.490 115.700 -0.139 0.000 2.597 293 S HA 0.148 4.537 4.470 -0.135 0.000 0.274 293 S C -0.357 174.125 174.600 -0.196 0.000 1.132 293 S CA -0.661 57.486 58.200 -0.089 0.000 0.835 293 S CB 0.511 63.708 63.200 -0.004 0.000 1.092 293 S HN 0.577 nan 8.310 nan 0.000 0.457 294 N N 1.058 119.677 118.700 -0.135 0.000 2.238 294 N HA 0.147 4.806 4.740 -0.135 0.000 0.235 294 N C 0.010 175.488 175.510 -0.053 0.000 1.209 294 N CA 0.225 53.206 53.050 -0.115 0.000 0.879 294 N CB 0.278 38.689 38.487 -0.127 0.000 1.136 294 N HN 0.609 nan 8.380 nan 0.000 0.517 295 S N 0.320 116.003 115.700 -0.028 0.000 2.558 295 S HA 0.105 4.494 4.470 -0.135 0.000 0.288 295 S C 1.583 176.182 174.600 -0.001 0.000 1.318 295 S CA -0.655 57.542 58.200 -0.005 0.000 1.056 295 S CB 0.580 63.785 63.200 0.009 0.000 0.853 295 S HN 0.063 nan 8.310 nan 0.000 0.505 296 I N 2.479 123.052 120.570 0.005 0.000 2.194 296 I HA -0.223 3.866 4.170 -0.135 0.000 0.246 296 I C 2.856 178.989 176.117 0.027 0.000 1.093 296 I CA 1.866 63.174 61.300 0.013 0.000 1.355 296 I CB -2.382 35.625 38.000 0.011 0.000 1.046 296 I HN 0.906 nan 8.210 nan 0.000 0.413 297 A N 0.667 123.503 122.820 0.026 0.000 1.892 297 A HA -0.251 3.988 4.320 -0.135 0.000 0.218 297 A C 2.055 179.670 177.584 0.053 0.000 1.188 297 A CA 2.244 54.302 52.037 0.036 0.000 0.631 297 A CB -0.644 18.371 19.000 0.025 0.000 0.822 297 A HN 0.391 nan 8.150 nan 0.000 0.447 298 D N -0.741 119.684 120.400 0.041 0.000 2.123 298 D HA -0.106 4.453 4.640 -0.135 0.000 0.200 298 D C 2.255 178.612 176.300 0.094 0.000 0.976 298 D CA 1.218 55.253 54.000 0.059 0.000 0.831 298 D CB -0.435 40.373 40.800 0.014 0.000 0.974 298 D HN 0.605 nan 8.370 nan 0.000 0.469 299 Q N 0.450 120.283 119.800 0.055 0.000 2.112 299 Q HA -0.165 4.094 4.340 -0.135 0.000 0.206 299 Q C 1.940 178.011 176.000 0.117 0.000 0.987 299 Q CA 0.924 56.772 55.803 0.074 0.000 0.858 299 Q CB 0.016 28.771 28.738 0.029 0.000 0.905 299 Q HN 0.317 nan 8.270 nan 0.000 0.420 300 E N 0.509 120.765 120.200 0.094 0.000 2.106 300 E HA -0.153 4.116 4.350 -0.135 0.000 0.192 300 E C 1.909 178.606 176.600 0.161 0.000 0.984 300 E CA 0.626 57.082 56.400 0.094 0.000 0.806 300 E CB -0.173 29.571 29.700 0.074 0.000 0.750 300 E HN 0.272 nan 8.360 nan 0.000 0.458 301 R N -0.051 120.583 120.500 0.223 0.000 2.091 301 R HA -0.171 4.088 4.340 -0.135 0.000 0.238 301 R C 2.282 178.919 176.300 0.562 0.000 1.136 301 R CA 1.281 57.619 56.100 0.396 0.000 0.959 301 R CB -0.330 30.151 30.300 0.302 0.000 0.856 301 R HN 0.113 nan 8.270 nan 0.000 0.437 302 F N 0.854 120.903 119.950 0.166 0.000 2.084 302 F HA -0.021 4.421 4.527 -0.142 0.000 0.296 302 F C 2.127 177.812 175.800 -0.191 0.000 1.111 302 F CA 1.404 59.285 58.000 -0.198 0.000 1.224 302 F CB -0.795 37.933 39.000 -0.453 0.000 0.991 302 F HN 0.085 nan 8.300 nan 0.000 0.471 303 A N 0.004 122.651 122.820 -0.288 0.000 1.917 303 A HA -0.291 3.948 4.320 -0.135 0.000 0.219 303 A C 2.259 179.675 177.584 -0.279 0.000 1.182 303 A CA 1.988 53.823 52.037 -0.337 0.000 0.633 303 A CB -1.178 17.753 19.000 -0.115 0.000 0.819 303 A HN 0.623 nan 8.150 nan 0.000 0.448 304 E N -0.231 119.894 120.200 -0.126 0.000 2.153 304 E HA -0.105 4.164 4.350 -0.135 0.000 0.194 304 E C 2.054 178.426 176.600 -0.380 0.000 0.988 304 E CA 0.905 57.242 56.400 -0.105 0.000 0.811 304 E CB -0.253 29.535 29.700 0.146 0.000 0.746 304 E HN 0.563 nan 8.360 nan 0.000 0.466 305 A N 0.815 123.280 122.820 -0.590 0.000 1.972 305 A HA -0.106 4.133 4.320 -0.135 0.000 0.219 305 A C 1.948 179.260 177.584 -0.454 0.000 1.169 305 A CA 0.942 52.435 52.037 -0.906 0.000 0.635 305 A CB -0.360 18.206 19.000 -0.724 0.000 0.810 305 A HN 0.317 nan 8.150 nan 0.000 0.446 306 L N -0.553 120.438 121.223 -0.386 0.000 2.629 306 L HA 0.115 4.373 4.340 -0.135 0.000 0.230 306 L C 0.635 177.584 176.870 0.130 0.000 1.151 306 L CA -0.382 54.423 54.840 -0.059 0.000 0.924 306 L CB -0.431 41.460 42.059 -0.281 0.000 1.137 306 L HN 0.170 nan 8.230 nan 0.000 0.457 307 K N 2.083 122.464 120.400 -0.031 0.000 2.530 307 K HA -0.019 4.220 4.320 -0.135 0.000 0.280 307 K C -0.271 176.249 176.600 -0.134 0.000 1.004 307 K CA 0.831 57.072 56.287 -0.077 0.000 1.071 307 K CB 0.333 32.777 32.500 -0.095 0.000 0.876 307 K HN 0.162 nan 8.250 nan 0.000 0.487 308 Q N 2.846 122.475 119.800 -0.285 0.000 2.306 308 Q HA 0.269 4.528 4.340 -0.135 0.000 0.265 308 Q C -0.800 175.006 176.000 -0.323 0.000 1.022 308 Q CA -1.167 54.344 55.803 -0.487 0.000 0.853 308 Q CB 1.606 29.935 28.738 -0.682 0.000 1.327 308 Q HN 0.644 nan 8.270 nan 0.000 0.449 309 D N 0.427 120.626 120.400 -0.335 0.000 2.363 309 D HA 0.063 4.622 4.640 -0.135 0.000 0.240 309 D C 0.858 177.026 176.300 -0.219 0.000 1.236 309 D CA 0.145 54.007 54.000 -0.231 0.000 0.927 309 D CB 0.766 41.442 40.800 -0.206 0.000 1.150 309 D HN 0.710 nan 8.370 nan 0.000 0.458 310 A N 1.091 123.820 122.820 -0.151 0.000 1.948 310 A HA -0.231 4.008 4.320 -0.135 0.000 0.220 310 A C 1.383 178.887 177.584 -0.134 0.000 1.177 310 A CA 2.128 54.090 52.037 -0.126 0.000 0.636 310 A CB -0.495 18.454 19.000 -0.086 0.000 0.815 310 A HN 0.649 nan 8.150 nan 0.000 0.449 311 D N -2.244 118.072 120.400 -0.140 0.000 2.363 311 D HA 0.263 4.822 4.640 -0.135 0.000 0.226 311 D C 1.185 177.377 176.300 -0.181 0.000 1.020 311 D CA 1.027 54.953 54.000 -0.124 0.000 0.892 311 D CB -0.639 40.110 40.800 -0.084 0.000 0.900 311 D HN 0.864 nan 8.370 nan 0.000 0.531 312 G N 0.054 108.685 108.800 -0.281 0.000 2.176 312 G HA2 -0.296 3.583 3.960 -0.135 0.000 0.253 312 G HA3 -0.296 3.583 3.960 -0.135 0.000 0.253 312 G C 0.458 174.949 174.900 -0.682 0.000 0.979 312 G CA 0.439 45.298 45.100 -0.402 0.000 0.641 312 G HN 0.832 nan 8.290 nan 0.000 0.530 313 S N -0.373 114.937 115.700 -0.651 0.000 2.600 313 S HA 0.676 5.065 4.470 -0.135 0.000 0.265 313 S C -0.182 173.771 174.600 -1.078 0.000 1.325 313 S CA -0.278 57.279 58.200 -1.071 0.000 1.002 313 S CB 0.951 63.729 63.200 -0.704 0.000 0.921 313 S HN 0.525 nan 8.310 nan 0.000 0.554 314 F N 1.230 120.596 119.950 -0.974 0.000 2.347 314 F HA 0.409 4.850 4.527 -0.143 0.000 0.366 314 F C -1.850 173.759 175.800 -0.317 0.000 1.107 314 F CA -2.137 55.583 58.000 -0.467 0.000 1.058 314 F CB 1.644 40.419 39.000 -0.375 0.000 1.236 314 F HN 0.400 nan 8.300 nan 0.000 0.456 315 P HA -0.209 nan 4.420 nan 0.000 0.216 315 P C 1.843 179.110 177.300 -0.055 0.000 1.150 315 P CA 1.302 64.352 63.100 -0.084 0.000 0.837 315 P CB 0.330 31.987 31.700 -0.072 0.000 0.786 316 I N -0.486 120.065 120.570 -0.032 0.000 2.252 316 I HA -0.171 3.918 4.170 -0.135 0.000 0.245 316 I C 2.230 178.323 176.117 -0.041 0.000 1.102 316 I CA 1.406 62.678 61.300 -0.046 0.000 1.385 316 I CB -1.823 36.069 38.000 -0.181 0.000 1.064 316 I HN -0.089 nan 8.210 nan 0.000 0.414 317 A N 1.068 123.769 122.820 -0.198 0.000 1.892 317 A HA -0.241 3.998 4.320 -0.135 0.000 0.218 317 A C 2.475 179.979 177.584 -0.134 0.000 1.188 317 A CA 1.604 53.394 52.037 -0.411 0.000 0.631 317 A CB -0.624 17.949 19.000 -0.712 0.000 0.822 317 A HN 0.342 nan 8.150 nan 0.000 0.447 318 R N -0.602 119.795 120.500 -0.171 0.000 2.083 318 R HA -0.128 4.131 4.340 -0.135 0.000 0.237 318 R C 2.144 178.421 176.300 -0.038 0.000 1.137 318 R CA 1.485 57.358 56.100 -0.378 0.000 0.951 318 R CB -0.311 29.629 30.300 -0.601 0.000 0.851 318 R HN 0.345 nan 8.270 nan 0.000 0.434 319 K N 0.942 121.333 120.400 -0.015 0.000 2.057 319 K HA -0.086 4.153 4.320 -0.135 0.000 0.207 319 K C 2.209 178.799 176.600 -0.016 0.000 1.049 319 K CA 1.039 57.338 56.287 0.021 0.000 0.931 319 K CB -0.376 32.129 32.500 0.007 0.000 0.714 319 K HN 0.238 nan 8.250 nan 0.000 0.440 320 L N 0.605 121.838 121.223 0.016 0.000 2.012 320 L HA -0.200 4.059 4.340 -0.135 0.000 0.210 320 L C 2.470 179.497 176.870 0.262 0.000 1.073 320 L CA 1.084 55.971 54.840 0.079 0.000 0.748 320 L CB -0.733 41.246 42.059 -0.134 0.000 0.891 320 L HN -0.092 nan 8.230 nan 0.000 0.431 321 V N -0.235 119.815 119.914 0.227 0.000 2.307 321 V HA -0.270 3.769 4.120 -0.135 0.000 0.245 321 V C 2.160 178.358 176.094 0.173 0.000 1.045 321 V CA 1.866 64.321 62.300 0.258 0.000 1.024 321 V CB -0.547 31.494 31.823 0.362 0.000 0.651 321 V HN 0.419 nan 8.190 nan 0.000 0.449 322 D N -0.188 120.341 120.400 0.215 0.000 2.123 322 D HA -0.197 4.362 4.640 -0.135 0.000 0.196 322 D C 2.200 178.529 176.300 0.049 0.000 0.992 322 D CA 1.558 55.673 54.000 0.193 0.000 0.833 322 D CB -0.269 40.729 40.800 0.331 0.000 0.954 322 D HN 0.359 nan 8.370 nan 0.000 0.455 323 M N 0.381 119.882 119.600 -0.165 0.000 2.086 323 M HA -0.107 4.292 4.480 -0.135 0.000 0.261 323 M C 2.399 178.686 176.300 -0.022 0.000 1.067 323 M CA 1.271 56.487 55.300 -0.140 0.000 1.116 323 M CB -0.298 32.248 32.600 -0.090 0.000 1.348 323 M HN -0.023 nan 8.290 nan 0.000 0.407 324 A N 0.549 123.198 122.820 -0.286 0.000 1.908 324 A HA -0.235 4.004 4.320 -0.135 0.000 0.218 324 A C 2.169 179.330 177.584 -0.705 0.000 1.181 324 A CA 2.173 53.654 52.037 -0.926 0.000 0.627 324 A CB -0.696 18.014 19.000 -0.483 0.000 0.818 324 A HN 0.473 nan 8.150 nan 0.000 0.445 325 K N -2.068 117.963 120.400 -0.615 0.000 2.025 325 K HA -0.175 4.063 4.320 -0.135 0.000 0.207 325 K C 1.992 178.382 176.600 -0.350 0.000 1.049 325 K CA 1.613 57.373 56.287 -0.878 0.000 0.933 325 K CB -0.390 31.871 32.500 -0.399 0.000 0.714 325 K HN 0.490 nan 8.250 nan 0.000 0.438 326 Y N 0.126 120.286 120.300 -0.234 0.000 2.133 326 Y HA -0.229 4.240 4.550 -0.136 0.000 0.287 326 Y C 1.512 177.287 175.900 -0.208 0.000 1.134 326 Y CA 1.724 59.713 58.100 -0.185 0.000 1.133 326 Y CB -0.224 38.170 38.460 -0.111 0.000 0.987 326 Y HN 0.103 nan 8.280 nan 0.000 0.502 327 Y N -0.128 120.231 120.300 0.097 0.000 2.544 327 Y HA 0.242 4.710 4.550 -0.136 0.000 0.286 327 Y C 1.792 177.735 175.900 0.071 0.000 1.141 327 Y CA 0.466 58.623 58.100 0.094 0.000 1.299 327 Y CB -0.335 38.340 38.460 0.358 0.000 1.030 327 Y HN 0.221 nan 8.280 nan 0.000 0.543 328 G N 0.221 109.065 108.800 0.074 0.000 2.291 328 G HA2 -0.274 3.605 3.960 -0.135 0.000 0.271 328 G HA3 -0.274 3.605 3.960 -0.135 0.000 0.271 328 G C -0.416 174.648 174.900 0.273 0.000 1.099 328 G CA 0.157 45.334 45.100 0.129 0.000 0.919 328 G HN 0.534 nan 8.290 nan 0.000 0.496 329 Y N -2.883 117.539 120.300 0.204 0.000 2.693 329 Y HA 0.809 5.278 4.550 -0.136 0.000 0.331 329 Y C 0.390 176.470 175.900 0.300 0.000 1.092 329 Y CA -1.134 57.074 58.100 0.180 0.000 1.131 329 Y CB 1.044 39.509 38.460 0.009 0.000 1.318 329 Y HN -0.069 nan 8.280 nan 0.000 0.510 330 D N -0.284 120.354 120.400 0.397 0.000 2.398 330 D HA 0.397 4.956 4.640 -0.135 0.000 0.210 330 D C 0.569 177.105 176.300 0.393 0.000 1.094 330 D CA 0.968 55.180 54.000 0.352 0.000 0.839 330 D CB 1.181 42.179 40.800 0.329 0.000 0.963 330 D HN 0.982 nan 8.370 nan 0.000 0.506 331 G N 0.116 109.088 108.800 0.288 0.000 2.278 331 G HA2 0.066 3.945 3.960 -0.135 0.000 0.265 331 G HA3 0.066 3.945 3.960 -0.135 0.000 0.265 331 G C -1.985 172.792 174.900 -0.205 0.000 1.329 331 G CA -1.035 44.051 45.100 -0.022 0.000 1.017 331 G HN 0.072 nan 8.290 nan 0.000 0.472 332 Y N -1.198 119.164 120.300 0.104 0.000 2.524 332 Y HA 0.663 5.132 4.550 -0.136 0.000 0.347 332 Y C -0.531 175.566 175.900 0.329 0.000 1.005 332 Y CA -0.720 57.591 58.100 0.351 0.000 1.025 332 Y CB 2.293 41.058 38.460 0.509 0.000 1.275 332 Y HN 0.639 nan 8.280 nan 0.000 0.460 333 F N 3.936 124.148 119.950 0.437 0.000 2.410 333 F HA 0.614 5.064 4.527 -0.128 0.000 0.349 333 F C -0.651 175.356 175.800 0.344 0.000 1.117 333 F CA -0.631 57.587 58.000 0.363 0.000 1.104 333 F CB 0.398 39.608 39.000 0.350 0.000 1.122 333 F HN 0.285 nan 8.300 nan 0.000 0.483 334 I N 5.759 126.379 120.570 0.084 0.000 2.330 334 I HA 0.195 4.284 4.170 -0.135 0.000 0.289 334 I C -0.586 175.515 176.117 -0.027 0.000 1.001 334 I CA -0.670 60.716 61.300 0.144 0.000 1.193 334 I CB 1.183 39.292 38.000 0.182 0.000 1.345 334 I HN 0.510 nan 8.210 nan 0.000 0.461 335 N N 5.945 124.782 118.700 0.228 0.000 2.707 335 N HA 0.079 4.738 4.740 -0.135 0.000 0.235 335 N C -0.573 175.065 175.510 0.215 0.000 1.028 335 N CA -0.292 52.909 53.050 0.252 0.000 0.906 335 N CB 0.720 39.416 38.487 0.347 0.000 1.131 335 N HN 0.386 nan 8.380 nan 0.000 0.509 336 Q N 2.424 122.170 119.800 -0.090 0.000 2.673 336 Q HA 0.166 4.425 4.340 -0.135 0.000 0.224 336 Q C -0.342 175.560 176.000 -0.163 0.000 1.226 336 Q CA -0.027 55.685 55.803 -0.151 0.000 1.019 336 Q CB 0.371 28.833 28.738 -0.460 0.000 1.312 336 Q HN 0.500 nan 8.270 nan 0.000 0.566 337 E N 0.863 121.058 120.200 -0.009 0.000 2.474 337 E HA 0.089 4.358 4.350 -0.135 0.000 0.195 337 E C -0.203 176.270 176.600 -0.212 0.000 1.039 337 E CA 0.080 56.482 56.400 0.002 0.000 0.881 337 E CB 0.627 30.513 29.700 0.310 0.000 0.970 337 E HN 0.347 nan 8.360 nan 0.000 0.486 338 T N 1.110 115.498 114.554 -0.276 0.000 2.884 338 T HA 0.253 4.522 4.350 -0.135 0.000 0.298 338 T C 0.227 174.707 174.700 -0.366 0.000 0.998 338 T CA 0.390 62.304 62.100 -0.311 0.000 1.124 338 T CB 1.608 70.314 68.868 -0.268 0.000 0.931 338 T HN -0.084 nan 8.240 nan 0.000 0.531 339 T N 0.704 115.077 114.554 -0.302 0.000 2.838 339 T HA 0.783 5.051 4.350 -0.135 0.000 0.292 339 T C -0.206 174.393 174.700 -0.169 0.000 1.113 339 T CA 0.566 62.516 62.100 -0.251 0.000 1.008 339 T CB 1.281 69.981 68.868 -0.279 0.000 1.259 339 T HN 1.140 nan 8.240 nan 0.000 0.520 340 G N 1.318 110.043 108.800 -0.124 0.000 2.343 340 G HA2 0.017 3.896 3.960 -0.135 0.000 0.562 340 G HA3 0.017 3.896 3.960 -0.135 0.000 0.562 340 G C -0.202 174.669 174.900 -0.049 0.000 1.269 340 G CA 0.209 45.262 45.100 -0.079 0.000 1.011 340 G HN 0.594 nan 8.290 nan 0.000 0.498 341 D N -0.272 120.108 120.400 -0.034 0.000 2.178 341 D HA -0.027 4.532 4.640 -0.135 0.000 0.201 341 D C 2.638 178.928 176.300 -0.017 0.000 0.980 341 D CA 1.146 55.132 54.000 -0.022 0.000 0.842 341 D CB 0.039 40.828 40.800 -0.018 0.000 0.948 341 D HN 0.334 nan 8.370 nan 0.000 0.472 342 L N -0.060 121.157 121.223 -0.010 0.000 2.341 342 L HA -0.028 4.231 4.340 -0.135 0.000 0.214 342 L C 2.273 179.159 176.870 0.027 0.000 1.115 342 L CA 0.206 55.048 54.840 0.003 0.000 0.820 342 L CB 0.024 42.090 42.059 0.011 0.000 0.944 342 L HN -0.076 nan 8.230 nan 0.000 0.452 343 V N -0.123 119.806 119.914 0.024 0.000 2.407 343 V HA -0.199 3.840 4.120 -0.135 0.000 0.245 343 V C 2.408 178.516 176.094 0.022 0.000 1.041 343 V CA 1.386 63.718 62.300 0.053 0.000 1.040 343 V CB -0.403 31.370 31.823 -0.083 0.000 0.671 343 V HN 0.370 nan 8.190 nan 0.000 0.455 344 K N 0.489 120.874 120.400 -0.024 0.000 2.059 344 K HA -0.183 4.056 4.320 -0.135 0.000 0.212 344 K C -0.497 176.050 176.600 -0.088 0.000 1.050 344 K CA 2.071 58.328 56.287 -0.050 0.000 0.927 344 K CB -1.256 31.217 32.500 -0.044 0.000 0.714 344 K HN 0.480 nan 8.250 nan 0.000 0.447 345 P HA 0.011 nan 4.420 nan 0.000 0.249 345 P C 0.481 177.709 177.300 -0.120 0.000 1.229 345 P CA 0.720 63.752 63.100 -0.114 0.000 0.788 345 P CB 0.097 31.750 31.700 -0.079 0.000 1.072 346 L N -1.281 119.908 121.223 -0.056 0.000 2.628 346 L HA 0.249 4.508 4.340 -0.135 0.000 0.229 346 L C 2.259 179.119 176.870 -0.016 0.000 1.137 346 L CA 0.155 54.983 54.840 -0.020 0.000 0.909 346 L CB -0.641 41.461 42.059 0.072 0.000 1.137 346 L HN 0.022 nan 8.230 nan 0.000 0.470 347 G N 0.253 108.957 108.800 -0.161 0.000 2.446 347 G HA2 -0.307 3.572 3.960 -0.135 0.000 0.217 347 G HA3 -0.307 3.572 3.960 -0.135 0.000 0.217 347 G C 1.359 176.088 174.900 -0.284 0.000 1.168 347 G CA 0.774 45.731 45.100 -0.238 0.000 0.771 347 G HN 0.444 nan 8.290 nan 0.000 0.551 348 E N 0.324 120.257 120.200 -0.445 0.000 2.051 348 E HA -0.143 4.126 4.350 -0.135 0.000 0.192 348 E C 2.459 179.086 176.600 0.046 0.000 0.991 348 E CA 1.141 57.480 56.400 -0.103 0.000 0.799 348 E CB -0.100 29.553 29.700 -0.079 0.000 0.748 348 E HN 0.392 nan 8.360 nan 0.000 0.449 349 K N -0.123 120.299 120.400 0.036 0.000 2.097 349 K HA -0.184 4.055 4.320 -0.135 0.000 0.206 349 K C 2.135 178.761 176.600 0.044 0.000 1.049 349 K CA 1.547 57.917 56.287 0.138 0.000 0.933 349 K CB -0.171 32.403 32.500 0.124 0.000 0.717 349 K HN 0.152 nan 8.250 nan 0.000 0.442 350 M N 1.117 120.730 119.600 0.022 0.000 2.086 350 M HA -0.155 4.244 4.480 -0.135 0.000 0.261 350 M C 2.057 178.391 176.300 0.056 0.000 1.067 350 M CA 1.577 56.872 55.300 -0.008 0.000 1.116 350 M CB -0.140 32.576 32.600 0.193 0.000 1.348 350 M HN -0.047 nan 8.290 nan 0.000 0.407 351 R N -0.631 119.982 120.500 0.189 0.000 2.083 351 R HA -0.184 4.074 4.340 -0.135 0.000 0.237 351 R C 2.141 178.500 176.300 0.099 0.000 1.137 351 R CA 1.823 58.011 56.100 0.146 0.000 0.951 351 R CB -0.240 30.112 30.300 0.087 0.000 0.851 351 R HN 0.443 nan 8.270 nan 0.000 0.434 352 Q N -0.264 119.610 119.800 0.123 0.000 2.124 352 Q HA -0.194 4.065 4.340 -0.135 0.000 0.202 352 Q C 1.864 177.925 176.000 0.102 0.000 0.977 352 Q CA 1.406 57.328 55.803 0.198 0.000 0.850 352 Q CB -0.398 28.539 28.738 0.332 0.000 0.901 352 Q HN 0.401 nan 8.270 nan 0.000 0.429 353 F N 0.883 120.492 119.950 -0.569 0.000 2.095 353 F HA -0.249 4.192 4.527 -0.143 0.000 0.298 353 F C 2.178 177.815 175.800 -0.272 0.000 1.104 353 F CA 1.427 58.833 58.000 -0.989 0.000 1.232 353 F CB -0.012 38.336 39.000 -1.085 0.000 0.987 353 F HN 0.017 nan 8.300 nan 0.000 0.475 354 M N -0.257 119.404 119.600 0.102 0.000 2.099 354 M HA -0.183 4.216 4.480 -0.135 0.000 0.262 354 M C 2.218 178.660 176.300 0.237 0.000 1.067 354 M CA 1.548 56.922 55.300 0.123 0.000 1.124 354 M CB -0.605 31.986 32.600 -0.014 0.000 1.353 354 M HN 0.227 nan 8.290 nan 0.000 0.410 355 L N -1.121 120.208 121.223 0.177 0.000 2.017 355 L HA -0.243 4.016 4.340 -0.135 0.000 0.208 355 L C 2.640 179.620 176.870 0.184 0.000 1.073 355 L CA 1.488 56.432 54.840 0.173 0.000 0.745 355 L CB -0.901 41.249 42.059 0.153 0.000 0.894 355 L HN 0.245 nan 8.230 nan 0.000 0.432 356 Y N 0.535 120.905 120.300 0.116 0.000 2.165 356 Y HA -0.289 4.176 4.550 -0.141 0.000 0.286 356 Y C 2.736 178.705 175.900 0.115 0.000 1.155 356 Y CA 1.689 59.869 58.100 0.134 0.000 1.164 356 Y CB -0.332 38.268 38.460 0.233 0.000 0.978 356 Y HN 0.069 nan 8.280 nan 0.000 0.513 357 S N 0.512 116.189 115.700 -0.038 0.000 2.374 357 S HA -0.221 4.168 4.470 -0.135 0.000 0.227 357 S C 1.884 176.465 174.600 -0.032 0.000 1.037 357 S CA 1.569 59.741 58.200 -0.048 0.000 1.024 357 S CB -0.251 63.103 63.200 0.258 0.000 0.861 357 S HN 0.384 nan 8.310 nan 0.000 0.456 358 K N 1.524 121.946 120.400 0.036 0.000 2.026 358 K HA -0.072 4.167 4.320 -0.135 0.000 0.208 358 K C 2.000 178.578 176.600 -0.036 0.000 1.048 358 K CA 1.310 57.610 56.287 0.021 0.000 0.929 358 K CB -0.665 31.876 32.500 0.068 0.000 0.713 358 K HN 0.556 nan 8.250 nan 0.000 0.439 359 E N -0.227 119.932 120.200 -0.068 0.000 2.038 359 E HA -0.222 4.047 4.350 -0.135 0.000 0.195 359 E C 2.079 178.609 176.600 -0.118 0.000 1.000 359 E CA 1.313 57.669 56.400 -0.073 0.000 0.803 359 E CB -0.380 29.295 29.700 -0.042 0.000 0.750 359 E HN 0.285 nan 8.360 nan 0.000 0.448 360 Y N 1.342 121.407 120.300 -0.393 0.000 2.145 360 Y HA -0.208 4.260 4.550 -0.138 0.000 0.286 360 Y C 2.288 178.106 175.900 -0.137 0.000 1.145 360 Y CA 1.375 59.283 58.100 -0.321 0.000 1.148 360 Y CB -0.465 37.675 38.460 -0.533 0.000 0.981 360 Y HN 0.004 nan 8.280 nan 0.000 0.507 361 A N 0.436 123.160 122.820 -0.161 0.000 1.940 361 A HA -0.143 4.096 4.320 -0.135 0.000 0.219 361 A C 2.429 179.926 177.584 -0.145 0.000 1.176 361 A CA 1.967 53.924 52.037 -0.134 0.000 0.631 361 A CB -1.481 17.511 19.000 -0.014 0.000 0.814 361 A HN 0.609 nan 8.150 nan 0.000 0.446 362 A N -0.194 122.554 122.820 -0.120 0.000 1.877 362 A HA -0.172 4.067 4.320 -0.135 0.000 0.216 362 A C 2.145 179.659 177.584 -0.116 0.000 1.186 362 A CA 1.962 53.946 52.037 -0.088 0.000 0.620 362 A CB -0.500 18.467 19.000 -0.055 0.000 0.822 362 A HN 0.544 nan 8.150 nan 0.000 0.443 363 K N 0.102 120.402 120.400 -0.168 0.000 2.063 363 K HA -0.134 4.105 4.320 -0.135 0.000 0.208 363 K C 1.460 177.936 176.600 -0.207 0.000 1.048 363 K CA 1.959 58.142 56.287 -0.172 0.000 0.928 363 K CB -0.272 32.123 32.500 -0.174 0.000 0.713 363 K HN 0.503 nan 8.250 nan 0.000 0.442 364 V N -1.317 118.406 119.914 -0.318 0.000 3.514 364 V HA 0.134 4.173 4.120 -0.135 0.000 0.301 364 V C -0.372 175.666 176.094 -0.093 0.000 1.346 364 V CA -0.127 62.031 62.300 -0.238 0.000 1.156 364 V CB -0.742 30.859 31.823 -0.370 0.000 1.029 364 V HN 0.342 nan 8.190 nan 0.000 0.428 365 N N 1.715 120.372 118.700 -0.073 0.000 2.740 365 N HA -0.266 4.393 4.740 -0.135 0.000 0.248 365 N C -0.177 175.358 175.510 0.042 0.000 1.062 365 N CA 1.536 54.574 53.050 -0.020 0.000 0.704 365 N CB -1.812 36.670 38.487 -0.008 0.000 0.968 365 N HN 0.984 nan 8.380 nan 0.000 0.547 366 H N -1.039 117.985 119.070 -0.076 0.000 2.596 366 H HA 0.327 4.802 4.556 -0.136 0.000 0.240 366 H C -2.664 172.636 175.328 -0.047 0.000 1.406 366 H CA -1.050 54.967 56.048 -0.051 0.000 1.504 366 H CB 0.870 30.605 29.762 -0.046 0.000 1.688 366 H HN -0.043 nan 8.280 nan 0.000 0.546 367 P HA 0.074 nan 4.420 nan 0.000 0.267 367 P C -0.301 176.938 177.300 -0.102 0.000 1.200 367 P CA 0.116 63.153 63.100 -0.105 0.000 0.772 367 P CB 0.813 32.460 31.700 -0.088 0.000 0.855 368 I N -1.915 118.632 120.570 -0.038 0.000 3.002 368 I HA 0.633 4.722 4.170 -0.135 0.000 0.310 368 I C -0.725 175.348 176.117 -0.075 0.000 1.087 368 I CA -1.234 60.046 61.300 -0.033 0.000 1.017 368 I CB 2.647 40.624 38.000 -0.038 0.000 1.226 368 I HN 0.026 nan 8.210 nan 0.000 0.443 369 K N 2.250 122.595 120.400 -0.092 0.000 2.208 369 K HA 0.537 4.776 4.320 -0.135 0.000 0.247 369 K C -1.828 174.573 176.600 -0.332 0.000 0.953 369 K CA -0.756 55.450 56.287 -0.136 0.000 0.837 369 K CB 1.988 34.478 32.500 -0.015 0.000 1.131 369 K HN 0.442 nan 8.250 nan 0.000 0.431 370 Y N 0.127 120.445 120.300 0.031 0.000 2.377 370 Y HA 0.268 4.738 4.550 -0.134 0.000 0.339 370 Y C -0.005 175.910 175.900 0.025 0.000 1.011 370 Y CA -0.520 57.618 58.100 0.063 0.000 1.093 370 Y CB 2.192 40.758 38.460 0.177 0.000 1.201 370 Y HN 0.436 nan 8.280 nan 0.000 0.455 371 S N 3.732 119.523 115.700 0.152 0.000 2.501 371 S HA 0.383 4.772 4.470 -0.135 0.000 0.301 371 S C -1.550 172.915 174.600 -0.225 0.000 1.096 371 S CA -0.824 57.389 58.200 0.022 0.000 1.063 371 S CB 1.219 64.459 63.200 0.066 0.000 1.042 371 S HN 0.691 nan 8.310 nan 0.000 0.494 372 W N 4.253 125.332 121.300 -0.369 0.000 2.683 372 W HA 0.403 5.003 4.660 -0.099 0.000 0.329 372 W C -2.045 174.213 176.519 -0.435 0.000 1.037 372 W CA -0.846 56.270 57.345 -0.382 0.000 1.232 372 W CB 0.963 30.352 29.460 -0.119 0.000 1.390 372 W HN 0.706 nan 8.180 nan 0.000 0.465 373 Y N 5.248 124.898 120.300 -1.083 0.000 2.359 373 Y HA 0.087 4.558 4.550 -0.133 0.000 0.330 373 Y C 0.599 175.963 175.900 -0.894 0.000 1.143 373 Y CA 0.399 58.079 58.100 -0.699 0.000 1.318 373 Y CB 0.615 38.903 38.460 -0.287 0.000 1.234 373 Y HN 0.435 nan 8.280 nan 0.000 0.522 374 D N 4.939 124.582 120.400 -1.263 0.000 2.422 374 D HA 0.286 4.845 4.640 -0.135 0.000 0.263 374 D C -0.179 175.751 176.300 -0.616 0.000 1.334 374 D CA 0.947 54.505 54.000 -0.737 0.000 1.105 374 D CB -0.191 40.324 40.800 -0.476 0.000 1.107 374 D HN 0.706 nan 8.370 nan 0.000 0.522 375 A N 4.421 127.044 122.820 -0.328 0.000 1.677 375 A HA 0.213 4.452 4.320 -0.135 0.000 0.149 375 A C 0.547 178.092 177.584 -0.066 0.000 1.624 375 A CA -0.372 51.585 52.037 -0.133 0.000 1.596 375 A CB -0.296 18.728 19.000 0.039 0.000 1.396 375 A HN 0.471 nan 8.150 nan 0.000 1.088 376 M N 3.507 123.054 119.600 -0.089 0.000 2.227 376 M HA 0.289 4.688 4.480 -0.135 0.000 0.349 376 M C 0.537 177.061 176.300 0.374 0.000 1.443 376 M CA 0.278 55.612 55.300 0.057 0.000 1.110 376 M CB 0.344 32.922 32.600 -0.036 0.000 1.773 376 M HN 0.750 nan 8.290 nan 0.000 0.463 377 T N 2.712 117.493 114.554 0.378 0.000 2.754 377 T HA 0.062 4.331 4.350 -0.135 0.000 0.286 377 T C 0.663 175.705 174.700 0.571 0.000 0.997 377 T CA -0.333 62.096 62.100 0.549 0.000 0.982 377 T CB 0.558 69.713 68.868 0.477 0.000 1.027 377 T HN 0.717 nan 8.240 nan 0.000 0.529 378 Y N 1.557 122.036 120.300 0.298 0.000 2.200 378 Y HA -0.001 4.525 4.550 -0.041 0.000 0.290 378 Y C 1.979 177.839 175.900 -0.066 0.000 1.137 378 Y CA 1.765 59.856 58.100 -0.015 0.000 1.163 378 Y CB -0.321 37.961 38.460 -0.297 0.000 0.988 378 Y HN 0.771 nan 8.280 nan 0.000 0.518 379 N N -3.474 115.129 118.700 -0.162 0.000 2.193 379 N HA 0.050 4.709 4.740 -0.135 0.000 0.210 379 N C -0.419 174.732 175.510 -0.599 0.000 1.215 379 N CA 0.077 52.810 53.050 -0.528 0.000 0.901 379 N CB 0.476 38.455 38.487 -0.847 0.000 1.060 379 N HN 0.125 nan 8.380 nan 0.000 0.508 380 Y N 0.441 120.759 120.300 0.030 0.000 2.682 380 Y HA 0.434 4.908 4.550 -0.128 0.000 0.251 380 Y C 1.328 177.204 175.900 -0.039 0.000 1.172 380 Y CA -0.392 57.685 58.100 -0.038 0.000 1.186 380 Y CB 0.375 38.761 38.460 -0.124 0.000 1.216 380 Y HN 0.004 nan 8.280 nan 0.000 0.540 381 G N 1.372 110.214 108.800 0.070 0.000 2.569 381 G HA2 -0.344 3.535 3.960 -0.135 0.000 0.259 381 G HA3 -0.344 3.535 3.960 -0.135 0.000 0.259 381 G C -0.114 174.795 174.900 0.014 0.000 1.263 381 G CA -0.326 44.774 45.100 -0.001 0.000 0.928 381 G HN 0.398 nan 8.290 nan 0.000 0.572 382 R N -0.135 120.312 120.500 -0.087 0.000 2.401 382 R HA 0.478 4.737 4.340 -0.135 0.000 0.299 382 R C -0.966 175.312 176.300 -0.036 0.000 1.064 382 R CA -0.096 55.926 56.100 -0.129 0.000 1.000 382 R CB -0.074 30.059 30.300 -0.279 0.000 0.973 382 R HN 1.036 nan 8.270 nan 0.000 0.438 383 Y N 4.990 125.186 120.300 -0.173 0.000 2.275 383 Y HA 0.172 4.638 4.550 -0.140 0.000 0.319 383 Y C -1.446 174.414 175.900 -0.067 0.000 1.204 383 Y CA -0.941 57.077 58.100 -0.136 0.000 1.136 383 Y CB 0.676 39.106 38.460 -0.049 0.000 1.228 383 Y HN 0.654 nan 8.280 nan 0.000 0.413 384 H N 6.168 124.980 119.070 -0.430 0.000 2.819 384 H HA 0.171 4.645 4.556 -0.136 0.000 0.303 384 H C 0.396 175.311 175.328 -0.688 0.000 1.058 384 H CA 0.282 56.088 56.048 -0.404 0.000 1.471 384 H CB 1.331 30.971 29.762 -0.203 0.000 1.480 384 H HN 0.823 nan 8.280 nan 0.000 0.517 385 Q N 1.478 121.141 119.800 -0.229 0.000 2.432 385 Q HA -0.045 4.214 4.340 -0.135 0.000 0.205 385 Q C -0.252 175.767 176.000 0.031 0.000 0.945 385 Q CA 0.089 55.837 55.803 -0.093 0.000 0.924 385 Q CB 0.443 29.273 28.738 0.154 0.000 1.016 385 Q HN 0.670 nan 8.270 nan 0.000 0.503 386 D N 0.348 120.783 120.400 0.059 0.000 2.708 386 D HA -0.166 4.393 4.640 -0.135 0.000 0.236 386 D C 0.276 176.707 176.300 0.217 0.000 1.146 386 D CA 1.259 55.343 54.000 0.139 0.000 0.662 386 D CB -1.310 39.572 40.800 0.138 0.000 1.059 386 D HN 0.517 nan 8.370 nan 0.000 0.428 387 G N -1.176 107.779 108.800 0.258 0.000 2.341 387 G HA2 0.327 4.206 3.960 -0.135 0.000 0.293 387 G HA3 0.327 4.206 3.960 -0.135 0.000 0.293 387 G C -1.828 173.227 174.900 0.258 0.000 1.298 387 G CA -0.793 44.460 45.100 0.255 0.000 0.868 387 G HN 0.201 nan 8.290 nan 0.000 0.540 388 L N 1.090 122.329 121.223 0.027 0.000 2.275 388 L HA 0.848 5.106 4.340 -0.135 0.000 0.288 388 L C 0.736 177.671 176.870 0.108 0.000 1.046 388 L CA 1.163 55.898 54.840 -0.176 0.000 0.805 388 L CB 1.002 42.818 42.059 -0.404 0.000 1.193 388 L HN 1.464 nan 8.230 nan 0.000 0.426 389 G N 3.277 112.189 108.800 0.187 0.000 2.731 389 G HA2 0.230 4.109 3.960 -0.135 0.000 0.309 389 G HA3 0.230 4.109 3.960 -0.135 0.000 0.309 389 G C -0.067 174.989 174.900 0.260 0.000 1.273 389 G CA 0.218 45.494 45.100 0.292 0.000 0.798 389 G HN 0.523 nan 8.290 nan 0.000 0.509 390 E N -0.474 119.779 120.200 0.089 0.000 2.338 390 E HA -0.079 4.190 4.350 -0.135 0.000 0.197 390 E C 0.897 177.511 176.600 0.024 0.000 1.007 390 E CA 1.279 57.640 56.400 -0.064 0.000 0.849 390 E CB -0.123 29.350 29.700 -0.378 0.000 0.774 390 E HN 0.503 nan 8.360 nan 0.000 0.506 391 Y N 1.334 121.864 120.300 0.383 0.000 2.449 391 Y HA 0.153 4.620 4.550 -0.138 0.000 0.254 391 Y C 1.159 177.273 175.900 0.356 0.000 1.140 391 Y CA 0.542 58.873 58.100 0.384 0.000 1.272 391 Y CB 0.243 38.963 38.460 0.433 0.000 1.114 391 Y HN 0.251 nan 8.280 nan 0.000 0.525 392 N N -1.863 117.109 118.700 0.454 0.000 2.118 392 N HA -0.068 4.591 4.740 -0.135 0.000 0.226 392 N C 1.009 176.655 175.510 0.227 0.000 1.305 392 N CA -0.180 53.152 53.050 0.469 0.000 0.890 392 N CB -1.335 37.575 38.487 0.706 0.000 1.118 392 N HN 0.335 nan 8.380 nan 0.000 0.511 393 Y N 0.414 120.745 120.300 0.052 0.000 2.333 393 Y HA 0.003 4.468 4.550 -0.141 0.000 0.290 393 Y C 1.651 177.464 175.900 -0.146 0.000 1.144 393 Y CA 0.968 59.040 58.100 -0.047 0.000 1.228 393 Y CB -0.531 37.908 38.460 -0.036 0.000 0.985 393 Y HN -0.069 nan 8.280 nan 0.000 0.542 394 Q N 0.409 119.577 119.800 -1.053 0.000 2.181 394 Q HA -0.118 4.141 4.340 -0.135 0.000 0.205 394 Q C 1.569 177.168 176.000 -0.669 0.000 0.980 394 Q CA 2.060 57.221 55.803 -1.070 0.000 0.862 394 Q CB -0.635 27.055 28.738 -1.747 0.000 0.905 394 Q HN 0.625 nan 8.270 nan 0.000 0.429 395 F N -1.010 118.761 119.950 -0.299 0.000 2.451 395 F HA -0.053 4.431 4.527 -0.070 0.000 0.299 395 F C 1.697 177.394 175.800 -0.172 0.000 1.101 395 F CA 0.777 58.572 58.000 -0.342 0.000 1.436 395 F CB -0.029 38.544 39.000 -0.712 0.000 1.074 395 F HN 0.132 nan 8.300 nan 0.000 0.553 396 M N -0.896 118.738 119.600 0.057 0.000 2.382 396 M HA 0.082 4.481 4.480 -0.135 0.000 0.247 396 M C 0.539 176.869 176.300 0.049 0.000 1.104 396 M CA 0.255 55.608 55.300 0.089 0.000 1.030 396 M CB -0.693 31.958 32.600 0.085 0.000 1.424 396 M HN 0.055 nan 8.290 nan 0.000 0.486 397 Q N 3.654 123.452 119.800 -0.004 0.000 2.255 397 Q HA 0.090 4.349 4.340 -0.135 0.000 0.280 397 Q C -2.156 173.844 176.000 -0.000 0.000 1.068 397 Q CA -1.350 54.457 55.803 0.007 0.000 0.911 397 Q CB 0.889 29.605 28.738 -0.037 0.000 1.157 397 Q HN 0.051 nan 8.270 nan 0.000 0.380 398 P HA 0.084 nan 4.420 nan 0.000 0.274 398 P C -1.049 176.254 177.300 0.005 0.000 1.237 398 P CA -0.067 63.042 63.100 0.016 0.000 0.793 398 P CB 0.723 32.430 31.700 0.012 0.000 0.977 399 E N 0.942 121.153 120.200 0.018 0.000 2.376 399 E HA 0.315 4.584 4.350 -0.135 0.000 0.236 399 E C 1.270 177.879 176.600 0.016 0.000 0.962 399 E CA -0.298 56.111 56.400 0.016 0.000 0.768 399 E CB 0.346 30.064 29.700 0.030 0.000 1.236 399 E HN 0.726 nan 8.360 nan 0.000 0.431 400 G N 4.434 113.236 108.800 0.003 0.000 2.879 400 G HA2 -0.515 3.364 3.960 -0.135 0.000 0.353 400 G HA3 -0.515 3.364 3.960 -0.135 0.000 0.353 400 G C 1.132 176.038 174.900 0.010 0.000 1.182 400 G CA 1.165 46.265 45.100 -0.000 0.000 0.957 400 G HN 0.541 nan 8.290 nan 0.000 0.587 401 D N 0.745 121.156 120.400 0.017 0.000 2.123 401 D HA 0.028 4.587 4.640 -0.135 0.000 0.200 401 D C 1.180 177.503 176.300 0.038 0.000 0.976 401 D CA 1.331 55.346 54.000 0.025 0.000 0.831 401 D CB -0.034 40.780 40.800 0.023 0.000 0.974 401 D HN 0.378 nan 8.370 nan 0.000 0.469 402 K N 0.193 120.619 120.400 0.042 0.000 2.087 402 K HA 0.430 4.669 4.320 -0.135 0.000 0.255 402 K C -0.008 176.632 176.600 0.067 0.000 0.988 402 K CA -0.811 55.510 56.287 0.058 0.000 0.915 402 K CB 2.172 34.708 32.500 0.061 0.000 1.043 402 K HN 0.045 nan 8.250 nan 0.000 0.457 403 V N -1.681 118.287 119.914 0.090 0.000 3.040 403 V HA 0.445 4.484 4.120 -0.135 0.000 0.312 403 V C -2.407 173.766 176.094 0.132 0.000 1.115 403 V CA -2.016 60.344 62.300 0.101 0.000 0.998 403 V CB 1.888 33.780 31.823 0.116 0.000 1.042 403 V HN 0.426 nan 8.190 nan 0.000 0.433 404 P HA 0.218 nan 4.420 nan 0.000 0.207 404 P C 0.396 177.822 177.300 0.210 0.000 1.212 404 P CA 1.449 64.635 63.100 0.143 0.000 0.914 404 P CB -0.003 31.744 31.700 0.077 0.000 0.750 405 A N 0.583 123.509 122.820 0.177 0.000 2.409 405 A HA 0.097 4.336 4.320 -0.135 0.000 0.267 405 A C 1.018 178.766 177.584 0.273 0.000 1.127 405 A CA -0.148 52.046 52.037 0.262 0.000 0.795 405 A CB -0.481 18.690 19.000 0.285 0.000 1.061 405 A HN 0.137 nan 8.150 nan 0.000 0.502 406 D N 1.511 122.082 120.400 0.284 0.000 2.103 406 D HA -0.060 4.499 4.640 -0.135 0.000 0.199 406 D C -0.067 176.438 176.300 0.341 0.000 0.978 406 D CA 1.170 55.329 54.000 0.266 0.000 0.829 406 D CB 0.160 41.093 40.800 0.222 0.000 0.981 406 D HN 0.583 nan 8.370 nan 0.000 0.464 407 N N -0.281 118.644 118.700 0.375 0.000 2.319 407 N HA 0.327 4.986 4.740 -0.135 0.000 0.305 407 N C -1.306 174.526 175.510 0.537 0.000 1.103 407 N CA -0.485 52.869 53.050 0.507 0.000 0.815 407 N CB 2.234 40.939 38.487 0.363 0.000 1.288 407 N HN -0.035 nan 8.380 nan 0.000 0.493 408 F N 1.206 121.449 119.950 0.488 0.000 2.493 408 F HA 0.486 4.932 4.527 -0.135 0.000 0.329 408 F C -1.228 174.879 175.800 0.513 0.000 1.126 408 F CA -1.082 57.190 58.000 0.453 0.000 0.937 408 F CB 1.062 40.286 39.000 0.374 0.000 1.146 408 F HN 0.359 nan 8.300 nan 0.000 0.442 409 F N 6.075 125.981 119.950 -0.072 0.000 2.308 409 F HA 0.689 5.133 4.527 -0.138 0.000 0.370 409 F C -0.007 175.691 175.800 -0.169 0.000 1.100 409 F CA -0.672 57.403 58.000 0.126 0.000 1.108 409 F CB 0.408 39.647 39.000 0.397 0.000 1.293 409 F HN 0.633 nan 8.300 nan 0.000 0.478 410 A N 5.001 127.817 122.820 -0.006 0.000 2.440 410 A HA 0.160 4.398 4.320 -0.135 0.000 0.251 410 A C 0.144 177.689 177.584 -0.064 0.000 1.089 410 A CA -0.447 51.629 52.037 0.065 0.000 0.779 410 A CB 0.083 19.189 19.000 0.176 0.000 1.022 410 A HN 0.843 nan 8.150 nan 0.000 0.492 411 N N 0.572 119.186 118.700 -0.144 0.000 2.307 411 N HA 0.105 4.764 4.740 -0.135 0.000 0.230 411 N C 0.350 175.784 175.510 -0.127 0.000 1.297 411 N CA 0.234 53.093 53.050 -0.319 0.000 0.884 411 N CB -0.075 38.187 38.487 -0.375 0.000 1.115 411 N HN 0.465 nan 8.380 nan 0.000 0.436 412 F N -0.038 119.979 119.950 0.111 0.000 2.407 412 F HA 0.047 4.495 4.527 -0.131 0.000 0.299 412 F C 1.064 176.711 175.800 -0.254 0.000 1.097 412 F CA 0.709 58.721 58.000 0.020 0.000 1.422 412 F CB -0.524 38.455 39.000 -0.035 0.000 1.067 412 F HN 0.532 nan 8.300 nan 0.000 0.539 413 N N 0.651 119.345 118.700 -0.010 0.000 2.466 413 N HA -0.010 4.649 4.740 -0.135 0.000 0.251 413 N C -0.030 175.436 175.510 -0.074 0.000 1.164 413 N CA -0.401 52.582 53.050 -0.111 0.000 0.888 413 N CB -0.106 38.371 38.487 -0.016 0.000 1.177 413 N HN 0.280 nan 8.380 nan 0.000 0.498 414 W N 1.476 122.793 121.300 0.027 0.000 2.079 414 W HA 0.299 4.878 4.660 -0.135 0.000 0.354 414 W C -0.031 176.497 176.519 0.014 0.000 1.302 414 W CA -0.345 57.011 57.345 0.017 0.000 1.281 414 W CB 0.076 29.541 29.460 0.009 0.000 1.165 414 W HN 0.066 nan 8.180 nan 0.000 0.603 415 D N -1.704 118.936 120.400 0.400 0.000 2.838 415 D HA 0.146 4.705 4.640 -0.135 0.000 0.334 415 D C 0.608 177.070 176.300 0.270 0.000 1.315 415 D CA -0.853 53.312 54.000 0.275 0.000 0.917 415 D CB 1.040 41.903 40.800 0.105 0.000 1.435 415 D HN 0.298 nan 8.370 nan 0.000 0.517 416 K N -0.436 120.073 120.400 0.182 0.000 2.009 416 K HA -0.142 4.096 4.320 -0.135 0.000 0.210 416 K C 1.934 178.602 176.600 0.114 0.000 1.049 416 K CA 1.879 58.248 56.287 0.136 0.000 0.929 416 K CB -0.584 31.976 32.500 0.099 0.000 0.714 416 K HN 0.437 nan 8.250 nan 0.000 0.440 417 A N 1.308 124.192 122.820 0.107 0.000 1.877 417 A HA -0.197 4.042 4.320 -0.135 0.000 0.216 417 A C 1.950 179.616 177.584 0.136 0.000 1.186 417 A CA 1.885 53.985 52.037 0.105 0.000 0.620 417 A CB -0.417 18.634 19.000 0.085 0.000 0.822 417 A HN 0.338 nan 8.150 nan 0.000 0.443 418 K N -0.269 120.214 120.400 0.139 0.000 2.057 418 K HA -0.142 4.096 4.320 -0.135 0.000 0.207 418 K C 1.826 178.522 176.600 0.159 0.000 1.049 418 K CA 1.509 57.887 56.287 0.153 0.000 0.931 418 K CB -0.237 32.364 32.500 0.168 0.000 0.714 418 K HN 0.399 nan 8.250 nan 0.000 0.440 419 N N 1.241 120.018 118.700 0.129 0.000 2.120 419 N HA -0.149 4.510 4.740 -0.135 0.000 0.188 419 N C 1.247 176.768 175.510 0.019 0.000 1.024 419 N CA 1.335 54.405 53.050 0.034 0.000 0.852 419 N CB -0.415 38.061 38.487 -0.018 0.000 1.003 419 N HN 0.159 nan 8.380 nan 0.000 0.424 420 D N -0.192 120.239 120.400 0.052 0.000 2.104 420 D HA -0.170 4.389 4.640 -0.135 0.000 0.194 420 D C 1.837 178.151 176.300 0.024 0.000 0.994 420 D CA 0.853 54.869 54.000 0.027 0.000 0.830 420 D CB -0.514 40.315 40.800 0.048 0.000 0.959 420 D HN 0.326 nan 8.370 nan 0.000 0.452 421 Y N 1.318 121.601 120.300 -0.028 0.000 2.181 421 Y HA -0.240 4.226 4.550 -0.140 0.000 0.288 421 Y C 2.506 178.371 175.900 -0.059 0.000 1.146 421 Y CA 1.800 59.875 58.100 -0.041 0.000 1.164 421 Y CB -0.303 38.146 38.460 -0.018 0.000 0.982 421 Y HN -0.080 nan 8.280 nan 0.000 0.515 422 T N 0.788 115.420 114.554 0.131 0.000 2.684 422 T HA -0.227 4.042 4.350 -0.135 0.000 0.267 422 T C 1.922 176.578 174.700 -0.073 0.000 1.036 422 T CA 2.076 64.190 62.100 0.024 0.000 1.148 422 T CB -0.474 68.392 68.868 -0.003 0.000 0.863 422 T HN 0.304 nan 8.240 nan 0.000 0.436 423 I N 1.228 121.741 120.570 -0.096 0.000 2.179 423 I HA -0.182 3.907 4.170 -0.135 0.000 0.242 423 I C 2.912 178.960 176.117 -0.116 0.000 1.088 423 I CA 1.131 62.356 61.300 -0.126 0.000 1.357 423 I CB -0.514 37.407 38.000 -0.132 0.000 1.051 423 I HN 0.188 nan 8.210 nan 0.000 0.409 424 A N 0.403 123.133 122.820 -0.150 0.000 1.908 424 A HA -0.221 4.017 4.320 -0.135 0.000 0.218 424 A C 2.398 179.881 177.584 -0.169 0.000 1.181 424 A CA 2.606 54.530 52.037 -0.188 0.000 0.627 424 A CB -1.130 17.674 19.000 -0.325 0.000 0.818 424 A HN 0.400 nan 8.150 nan 0.000 0.445 425 T N 0.127 114.551 114.554 -0.217 0.000 2.737 425 T HA 0.048 4.317 4.350 -0.135 0.000 0.265 425 T C 2.278 176.965 174.700 -0.022 0.000 1.038 425 T CA 1.534 63.547 62.100 -0.146 0.000 1.144 425 T CB -0.510 68.287 68.868 -0.117 0.000 0.866 425 T HN 0.603 nan 8.240 nan 0.000 0.434 426 A N 2.259 125.051 122.820 -0.047 0.000 1.865 426 A HA -0.212 4.027 4.320 -0.135 0.000 0.217 426 A C 2.133 179.716 177.584 -0.000 0.000 1.191 426 A CA 2.137 54.158 52.037 -0.026 0.000 0.623 426 A CB -1.096 17.869 19.000 -0.059 0.000 0.826 426 A HN 0.631 nan 8.150 nan 0.000 0.444 427 N N -1.971 116.724 118.700 -0.009 0.000 2.094 427 N HA -0.257 4.402 4.740 -0.135 0.000 0.191 427 N C 1.563 177.097 175.510 0.039 0.000 1.023 427 N CA 1.651 54.704 53.050 0.005 0.000 0.857 427 N CB -0.263 38.223 38.487 -0.003 0.000 1.013 427 N HN 0.745 nan 8.380 nan 0.000 0.426 428 W N 2.430 123.655 121.300 -0.125 0.000 2.381 428 W HA -0.006 4.558 4.660 -0.160 0.000 0.301 428 W C 1.852 178.306 176.519 -0.108 0.000 1.205 428 W CA 0.976 58.243 57.345 -0.131 0.000 1.285 428 W CB -0.136 29.214 29.460 -0.184 0.000 1.133 428 W HN 0.062 nan 8.180 nan 0.000 0.521 429 I N -1.337 119.259 120.570 0.044 0.000 3.564 429 I HA 0.375 4.464 4.170 -0.135 0.000 0.294 429 I C 1.390 177.452 176.117 -0.091 0.000 1.289 429 I CA 0.913 62.181 61.300 -0.054 0.000 1.325 429 I CB -0.856 37.203 38.000 0.098 0.000 1.039 429 I HN 0.163 nan 8.210 nan 0.000 0.474 430 G N 1.949 110.699 108.800 -0.083 0.000 2.204 430 G HA2 -0.183 3.695 3.960 -0.135 0.000 0.244 430 G HA3 -0.183 3.695 3.960 -0.135 0.000 0.244 430 G C -0.210 174.681 174.900 -0.015 0.000 1.062 430 G CA -0.434 44.627 45.100 -0.065 0.000 0.798 430 G HN 0.383 nan 8.290 nan 0.000 0.496 431 R N -0.396 120.106 120.500 0.004 0.000 2.778 431 R HA 0.437 4.696 4.340 -0.135 0.000 0.277 431 R C -0.140 176.177 176.300 0.027 0.000 0.977 431 R CA -1.365 54.754 56.100 0.030 0.000 0.950 431 R CB 0.859 31.186 30.300 0.045 0.000 1.165 431 R HN 0.211 nan 8.270 nan 0.000 0.474 432 N N 2.663 121.395 118.700 0.055 0.000 2.452 432 N HA 0.064 4.723 4.740 -0.135 0.000 0.266 432 N C -1.740 173.781 175.510 0.018 0.000 1.175 432 N CA -1.514 51.574 53.050 0.063 0.000 0.945 432 N CB 0.951 39.509 38.487 0.118 0.000 1.063 432 N HN 0.169 nan 8.380 nan 0.000 0.472 433 P HA -0.132 nan 4.420 nan 0.000 0.217 433 P C 0.417 177.533 177.300 -0.306 0.000 1.148 433 P CA 1.366 64.333 63.100 -0.223 0.000 0.828 433 P CB -0.035 31.448 31.700 -0.361 0.000 0.783 434 Y N -0.708 119.545 120.300 -0.077 0.000 2.632 434 Y HA -0.079 4.391 4.550 -0.134 0.000 0.301 434 Y C 1.551 177.326 175.900 -0.209 0.000 1.172 434 Y CA 0.775 58.781 58.100 -0.156 0.000 1.328 434 Y CB -0.983 37.410 38.460 -0.113 0.000 1.016 434 Y HN -0.012 nan 8.280 nan 0.000 0.529 435 D N -0.769 119.670 120.400 0.065 0.000 2.363 435 D HA 0.007 4.565 4.640 -0.135 0.000 0.220 435 D C -0.018 176.456 176.300 0.290 0.000 0.994 435 D CA 0.478 54.602 54.000 0.207 0.000 0.890 435 D CB 0.172 41.129 40.800 0.261 0.000 0.906 435 D HN -0.027 nan 8.370 nan 0.000 0.530 436 V N 1.456 121.419 119.914 0.081 0.000 2.383 436 V HA 0.237 4.276 4.120 -0.135 0.000 0.275 436 V C -0.239 175.848 176.094 -0.012 0.000 1.036 436 V CA -0.555 61.862 62.300 0.196 0.000 0.889 436 V CB 0.748 32.615 31.823 0.074 0.000 0.985 436 V HN -0.099 nan 8.190 nan 0.000 0.459 437 F N 3.446 123.469 119.950 0.122 0.000 2.332 437 F HA 0.615 5.058 4.527 -0.139 0.000 0.368 437 F C 0.796 176.428 175.800 -0.279 0.000 1.110 437 F CA -0.613 57.371 58.000 -0.028 0.000 1.087 437 F CB 1.251 40.287 39.000 0.060 0.000 1.235 437 F HN 0.546 nan 8.300 nan 0.000 0.470 438 A N 3.202 125.893 122.820 -0.216 0.000 2.444 438 A HA 0.472 4.711 4.320 -0.135 0.000 0.273 438 A C 0.770 178.239 177.584 -0.192 0.000 1.136 438 A CA -0.062 51.710 52.037 -0.441 0.000 0.799 438 A CB -0.398 18.001 19.000 -1.002 0.000 1.081 438 A HN 0.890 nan 8.150 nan 0.000 0.509 439 G N 1.871 110.589 108.800 -0.136 0.000 2.398 439 G HA2 0.465 4.344 3.960 -0.135 0.000 0.246 439 G HA3 0.465 4.344 3.960 -0.135 0.000 0.246 439 G C -0.260 175.052 174.900 0.686 0.000 1.289 439 G CA -0.402 44.713 45.100 0.025 0.000 0.869 439 G HN 0.730 nan 8.290 nan 0.000 0.543 440 L N 2.082 123.699 121.223 0.657 0.000 2.305 440 L HA 0.341 4.599 4.340 -0.135 0.000 0.284 440 L C 0.121 177.224 176.870 0.388 0.000 1.013 440 L CA -0.837 54.306 54.840 0.504 0.000 0.819 440 L CB 2.072 44.370 42.059 0.399 0.000 1.227 440 L HN 0.384 nan 8.230 nan 0.000 0.417 441 E N 4.222 124.374 120.200 -0.080 0.000 1.924 441 E HA 0.167 4.436 4.350 -0.135 0.000 0.261 441 E C 0.522 177.016 176.600 -0.176 0.000 1.088 441 E CA -0.088 56.010 56.400 -0.503 0.000 0.909 441 E CB 0.755 29.826 29.700 -1.048 0.000 1.112 441 E HN 0.611 nan 8.360 nan 0.000 0.425 442 L N 2.376 123.561 121.223 -0.062 0.000 2.558 442 L HA 0.021 4.280 4.340 -0.135 0.000 0.225 442 L C 2.246 179.003 176.870 -0.188 0.000 1.128 442 L CA 0.247 55.032 54.840 -0.091 0.000 0.868 442 L CB 0.014 42.043 42.059 -0.049 0.000 1.006 442 L HN 0.397 nan 8.230 nan 0.000 0.454 443 Q N -0.069 119.603 119.800 -0.213 0.000 2.036 443 Q HA -0.149 4.109 4.340 -0.135 0.000 0.195 443 Q C 2.167 178.060 176.000 -0.179 0.000 0.971 443 Q CA 0.935 56.599 55.803 -0.232 0.000 0.826 443 Q CB 0.222 28.812 28.738 -0.246 0.000 0.896 443 Q HN 0.287 nan 8.270 nan 0.000 0.449 444 Q N -0.313 119.389 119.800 -0.163 0.000 2.167 444 Q HA -0.037 4.221 4.340 -0.135 0.000 0.202 444 Q C 1.898 177.812 176.000 -0.144 0.000 0.970 444 Q CA 1.475 57.189 55.803 -0.149 0.000 0.855 444 Q CB -0.458 28.187 28.738 -0.155 0.000 0.911 444 Q HN 0.546 nan 8.270 nan 0.000 0.438 445 G N -0.360 108.349 108.800 -0.152 0.000 2.511 445 G HA2 0.156 4.035 3.960 -0.135 0.000 0.217 445 G HA3 0.156 4.035 3.960 -0.135 0.000 0.217 445 G C 0.722 175.538 174.900 -0.140 0.000 1.133 445 G CA 0.432 45.457 45.100 -0.126 0.000 0.792 445 G HN 0.493 nan 8.290 nan 0.000 0.539 446 G N -0.395 108.298 108.800 -0.177 0.000 2.370 446 G HA2 0.077 3.956 3.960 -0.135 0.000 0.268 446 G HA3 0.077 3.956 3.960 -0.135 0.000 0.268 446 G C 0.480 175.181 174.900 -0.333 0.000 1.122 446 G CA 1.081 46.042 45.100 -0.233 0.000 0.963 446 G HN 1.602 nan 8.290 nan 0.000 0.500 447 S N -1.268 114.261 115.700 -0.284 0.000 4.059 447 S HA -0.399 3.990 4.470 -0.135 0.000 0.624 447 S C 1.603 175.968 174.600 -0.392 0.000 2.019 447 S CA 2.473 60.499 58.200 -0.291 0.000 4.197 447 S CB -1.438 61.492 63.200 -0.450 0.000 0.215 447 S HN 2.119 nan 8.310 nan 0.000 0.609 448 Y N 1.180 121.201 120.300 -0.465 0.000 2.632 448 Y HA 0.397 4.866 4.550 -0.135 0.000 0.301 448 Y C 1.738 177.274 175.900 -0.606 0.000 1.172 448 Y CA 0.775 58.120 58.100 -1.259 0.000 1.328 448 Y CB -0.434 37.167 38.460 -1.431 0.000 1.016 448 Y HN 0.350 nan 8.280 nan 0.000 0.529 449 K N 0.437 120.656 120.400 -0.301 0.000 2.444 449 K HA 0.093 4.332 4.320 -0.135 0.000 0.193 449 K C 0.200 176.794 176.600 -0.010 0.000 1.024 449 K CA 0.220 56.477 56.287 -0.051 0.000 1.077 449 K CB 0.050 32.484 32.500 -0.109 0.000 0.833 449 K HN 0.157 nan 8.250 nan 0.000 0.517 450 T N 3.150 117.679 114.554 -0.041 0.000 2.902 450 T HA 0.027 4.296 4.350 -0.135 0.000 0.301 450 T C 0.138 174.913 174.700 0.124 0.000 1.012 450 T CA 0.009 62.122 62.100 0.021 0.000 1.151 450 T CB 0.503 69.394 68.868 0.038 0.000 0.946 450 T HN -0.039 nan 8.240 nan 0.000 0.542 451 K N 3.590 124.015 120.400 0.041 0.000 2.378 451 K HA 0.304 4.543 4.320 -0.135 0.000 0.288 451 K C -0.410 176.148 176.600 -0.071 0.000 1.057 451 K CA -0.186 56.118 56.287 0.028 0.000 0.971 451 K CB 0.548 33.036 32.500 -0.020 0.000 0.975 451 K HN 0.301 nan 8.250 nan 0.000 0.475 452 V N 3.259 123.083 119.914 -0.150 0.000 2.628 452 V HA 0.229 4.268 4.120 -0.135 0.000 0.306 452 V C 0.452 176.271 176.094 -0.458 0.000 1.045 452 V CA -1.031 60.974 62.300 -0.492 0.000 0.905 452 V CB 1.868 33.010 31.823 -1.136 0.000 0.997 452 V HN 0.567 nan 8.190 nan 0.000 0.436 453 K N 3.544 123.700 120.400 -0.407 0.000 2.480 453 K HA 0.083 4.322 4.320 -0.135 0.000 0.241 453 K C 0.449 177.113 176.600 0.106 0.000 1.261 453 K CA 0.150 56.346 56.287 -0.152 0.000 1.193 453 K CB -0.084 32.281 32.500 -0.224 0.000 1.598 453 K HN 0.701 nan 8.250 nan 0.000 0.278 454 W N 1.352 122.773 121.300 0.201 0.000 2.321 454 W HA -0.274 4.305 4.660 -0.135 0.000 0.306 454 W C 1.758 178.348 176.519 0.119 0.000 1.217 454 W CA 1.450 58.897 57.345 0.168 0.000 1.257 454 W CB -0.472 29.098 29.460 0.183 0.000 1.145 454 W HN 0.585 nan 8.180 nan 0.000 0.509 455 N N -0.323 118.578 118.700 0.334 0.000 2.348 455 N HA -0.184 4.475 4.740 -0.135 0.000 0.185 455 N C 0.808 176.425 175.510 0.178 0.000 1.019 455 N CA 1.454 54.630 53.050 0.211 0.000 0.880 455 N CB -0.479 38.106 38.487 0.163 0.000 0.965 455 N HN 0.083 nan 8.380 nan 0.000 0.437 456 D N 0.198 120.738 120.400 0.234 0.000 2.348 456 D HA 0.099 4.658 4.640 -0.135 0.000 0.211 456 D C 1.301 177.718 176.300 0.194 0.000 0.998 456 D CA 0.336 54.483 54.000 0.245 0.000 0.873 456 D CB 0.437 41.449 40.800 0.353 0.000 0.925 456 D HN 0.442 nan 8.370 nan 0.000 0.524 457 I N -0.381 120.286 120.570 0.162 0.000 4.327 457 I HA 0.128 4.217 4.170 -0.135 0.000 0.331 457 I C -0.549 175.574 176.117 0.011 0.000 1.348 457 I CA 0.058 61.349 61.300 -0.015 0.000 1.152 457 I CB 0.787 38.655 38.000 -0.220 0.000 1.151 457 I HN -0.258 nan 8.210 nan 0.000 0.410 458 L N 2.277 123.534 121.223 0.057 0.000 2.307 458 L HA 0.313 4.571 4.340 -0.135 0.000 0.282 458 L C -0.285 176.591 176.870 0.010 0.000 1.051 458 L CA -0.864 53.978 54.840 0.003 0.000 0.804 458 L CB 1.025 43.060 42.059 -0.039 0.000 1.197 458 L HN 0.165 nan 8.230 nan 0.000 0.431 459 D N 0.616 121.013 120.400 -0.005 0.000 2.478 459 D HA -0.004 4.555 4.640 -0.135 0.000 0.274 459 D C 0.888 177.189 176.300 0.003 0.000 1.234 459 D CA -0.480 53.522 54.000 0.003 0.000 1.069 459 D CB 0.353 41.156 40.800 0.004 0.000 1.113 459 D HN 0.667 nan 8.370 nan 0.000 0.571 460 E N -0.889 119.315 120.200 0.005 0.000 2.265 460 E HA -0.205 4.063 4.350 -0.135 0.000 0.196 460 E C 0.680 177.280 176.600 0.001 0.000 0.996 460 E CA 0.871 57.275 56.400 0.007 0.000 0.832 460 E CB -0.412 29.292 29.700 0.007 0.000 0.756 460 E HN 0.278 nan 8.360 nan 0.000 0.491 461 N N 0.392 119.088 118.700 -0.007 0.000 2.280 461 N HA 0.063 4.722 4.740 -0.135 0.000 0.192 461 N C 0.776 176.267 175.510 -0.031 0.000 1.109 461 N CA 0.838 53.879 53.050 -0.015 0.000 0.855 461 N CB 1.223 39.701 38.487 -0.015 0.000 0.974 461 N HN 0.424 nan 8.380 nan 0.000 0.482 462 G N 1.161 109.936 108.800 -0.041 0.000 2.147 462 G HA2 -0.278 3.601 3.960 -0.135 0.000 0.244 462 G HA3 -0.278 3.601 3.960 -0.135 0.000 0.244 462 G C -0.115 174.705 174.900 -0.134 0.000 1.005 462 G CA 0.050 45.099 45.100 -0.086 0.000 0.713 462 G HN 0.290 nan 8.290 nan 0.000 0.515 463 K N -0.321 120.029 120.400 -0.083 0.000 2.164 463 K HA 0.622 4.860 4.320 -0.135 0.000 0.258 463 K C 0.761 177.336 176.600 -0.042 0.000 0.951 463 K CA -0.979 55.262 56.287 -0.077 0.000 0.844 463 K CB 1.713 34.188 32.500 -0.042 0.000 1.099 463 K HN 0.138 nan 8.250 nan 0.000 0.435 464 L N 3.667 124.870 121.223 -0.033 0.000 2.525 464 L HA 0.004 4.263 4.340 -0.135 0.000 0.278 464 L C 1.742 178.691 176.870 0.131 0.000 1.218 464 L CA 0.429 55.286 54.840 0.029 0.000 0.878 464 L CB 0.208 42.297 42.059 0.051 0.000 1.127 464 L HN 0.692 nan 8.230 nan 0.000 0.492 465 R N 3.455 123.981 120.500 0.043 0.000 2.362 465 R HA 0.336 4.595 4.340 -0.135 0.000 0.227 465 R C -0.070 176.032 176.300 -0.331 0.000 0.905 465 R CA -0.092 55.985 56.100 -0.037 0.000 1.067 465 R CB 0.289 30.540 30.300 -0.082 0.000 1.078 465 R HN 0.460 nan 8.270 nan 0.000 0.516 466 L N 0.066 121.160 121.223 -0.216 0.000 2.322 466 L HA 0.411 4.670 4.340 -0.135 0.000 0.252 466 L C -0.294 176.540 176.870 -0.059 0.000 1.055 466 L CA -1.235 53.405 54.840 -0.334 0.000 0.849 466 L CB 2.379 44.220 42.059 -0.364 0.000 1.446 466 L HN -0.039 nan 8.230 nan 0.000 0.416 467 S N 0.331 115.943 115.700 -0.147 0.000 2.641 467 S HA 0.586 4.975 4.470 -0.135 0.000 0.261 467 S C -0.528 174.009 174.600 -0.105 0.000 1.257 467 S CA -0.479 57.603 58.200 -0.196 0.000 0.983 467 S CB 0.680 63.422 63.200 -0.763 0.000 0.990 467 S HN 0.254 nan 8.310 nan 0.000 0.572 468 L N 1.109 122.399 121.223 0.112 0.000 2.349 468 L HA 0.552 4.811 4.340 -0.135 0.000 0.278 468 L C 0.382 177.509 176.870 0.429 0.000 0.996 468 L CA -0.657 54.314 54.840 0.217 0.000 0.825 468 L CB 1.571 43.776 42.059 0.245 0.000 1.243 468 L HN 0.739 nan 8.230 nan 0.000 0.412 469 G N 4.582 113.528 108.800 0.243 0.000 2.377 469 G HA2 0.560 4.439 3.960 -0.135 0.000 0.316 469 G HA3 0.560 4.439 3.960 -0.135 0.000 0.316 469 G C -0.465 174.698 174.900 0.437 0.000 1.115 469 G CA -0.459 44.781 45.100 0.233 0.000 0.952 469 G HN 0.444 nan 8.290 nan 0.000 0.441 470 L N 3.231 124.756 121.223 0.503 0.000 2.282 470 L HA 0.290 4.549 4.340 -0.135 0.000 0.287 470 L C -0.353 176.712 176.870 0.325 0.000 1.075 470 L CA -0.803 54.291 54.840 0.423 0.000 0.839 470 L CB 0.623 42.893 42.059 0.352 0.000 1.219 470 L HN 0.438 nan 8.230 nan 0.000 0.434 471 F N 4.660 124.758 119.950 0.245 0.000 2.438 471 F HA 0.461 4.907 4.527 -0.134 0.000 0.360 471 F C 0.954 176.608 175.800 -0.243 0.000 1.118 471 F CA -0.350 57.615 58.000 -0.058 0.000 1.164 471 F CB 0.562 39.638 39.000 0.126 0.000 1.131 471 F HN 0.690 nan 8.300 nan 0.000 0.527 472 A N 6.076 128.210 122.820 -1.144 0.000 2.800 472 A HA -0.164 4.074 4.320 -0.135 0.000 0.292 472 A C -1.854 175.366 177.584 -0.606 0.000 1.474 472 A CA 0.517 51.921 52.037 -1.055 0.000 0.744 472 A CB -2.189 16.027 19.000 -1.306 0.000 1.044 472 A HN 0.615 nan 8.150 nan 0.000 0.489 473 P HA -0.138 nan 4.420 nan 0.000 0.226 473 P C 1.072 178.165 177.300 -0.345 0.000 1.153 473 P CA 1.202 64.069 63.100 -0.389 0.000 0.777 473 P CB -0.229 31.265 31.700 -0.343 0.000 0.794 474 D N 0.269 120.350 120.400 -0.531 0.000 2.311 474 D HA -0.159 4.400 4.640 -0.135 0.000 0.212 474 D C 1.450 177.544 176.300 -0.343 0.000 0.972 474 D CA 1.746 55.368 54.000 -0.631 0.000 0.887 474 D CB -1.226 38.963 40.800 -1.018 0.000 0.915 474 D HN 0.240 nan 8.370 nan 0.000 0.497 475 T N 0.042 114.386 114.554 -0.350 0.000 2.778 475 T HA -0.241 4.028 4.350 -0.135 0.000 0.269 475 T C 2.213 176.791 174.700 -0.204 0.000 1.050 475 T CA 0.842 62.774 62.100 -0.280 0.000 1.137 475 T CB -0.920 67.769 68.868 -0.298 0.000 0.860 475 T HN 0.274 nan 8.240 nan 0.000 0.468 476 I N 2.531 122.997 120.570 -0.174 0.000 2.300 476 I HA -0.264 3.825 4.170 -0.135 0.000 0.252 476 I C 2.748 178.864 176.117 -0.001 0.000 1.119 476 I CA 1.974 63.209 61.300 -0.108 0.000 1.384 476 I CB -0.501 37.461 38.000 -0.062 0.000 1.062 476 I HN 0.606 nan 8.210 nan 0.000 0.426 477 T N -2.077 112.505 114.554 0.047 0.000 2.849 477 T HA -0.195 4.074 4.350 -0.135 0.000 0.270 477 T C 1.938 176.610 174.700 -0.046 0.000 1.066 477 T CA 1.443 63.562 62.100 0.031 0.000 1.130 477 T CB -0.850 67.975 68.868 -0.072 0.000 0.864 477 T HN 0.562 nan 8.240 nan 0.000 0.481 478 S N 1.180 116.826 115.700 -0.090 0.000 2.447 478 S HA 0.062 4.451 4.470 -0.135 0.000 0.233 478 S C 1.786 176.337 174.600 -0.083 0.000 1.006 478 S CA 0.306 58.448 58.200 -0.097 0.000 0.957 478 S CB -0.656 62.470 63.200 -0.123 0.000 0.773 478 S HN 0.339 nan 8.310 nan 0.000 0.507 479 L N 1.445 122.616 121.223 -0.086 0.000 2.395 479 L HA 0.382 4.641 4.340 -0.135 0.000 0.218 479 L C 1.344 178.200 176.870 -0.023 0.000 1.130 479 L CA 0.711 55.503 54.840 -0.080 0.000 0.826 479 L CB -0.900 41.076 42.059 -0.138 0.000 0.941 479 L HN 0.537 nan 8.230 nan 0.000 0.451 480 G N -2.049 106.747 108.800 -0.007 0.000 2.630 480 G HA2 0.435 4.313 3.960 -0.135 0.000 0.296 480 G HA3 0.435 4.313 3.960 -0.135 0.000 0.296 480 G C 0.272 175.170 174.900 -0.003 0.000 1.285 480 G CA -0.444 44.663 45.100 0.011 0.000 0.958 480 G HN -0.044 nan 8.290 nan 0.000 0.479 481 K N -0.982 119.421 120.400 0.005 0.000 2.334 481 K HA 0.132 4.371 4.320 -0.135 0.000 0.195 481 K C 1.037 177.635 176.600 -0.003 0.000 1.045 481 K CA 0.655 56.940 56.287 -0.003 0.000 1.004 481 K CB 0.563 33.066 32.500 0.005 0.000 0.837 481 K HN 0.600 nan 8.250 nan 0.000 0.510 482 T N -3.328 111.233 114.554 0.012 0.000 2.942 482 T HA 0.379 4.648 4.350 -0.135 0.000 0.289 482 T C 1.259 175.936 174.700 -0.038 0.000 1.044 482 T CA -0.594 61.517 62.100 0.018 0.000 1.023 482 T CB 1.899 70.810 68.868 0.072 0.000 1.123 482 T HN 0.052 nan 8.240 nan 0.000 0.512 483 G N 0.206 108.913 108.800 -0.155 0.000 2.432 483 G HA2 -0.101 3.778 3.960 -0.135 0.000 0.219 483 G HA3 -0.101 3.778 3.960 -0.135 0.000 0.219 483 G C 1.067 175.909 174.900 -0.098 0.000 1.135 483 G CA 0.630 45.439 45.100 -0.486 0.000 0.767 483 G HN 0.820 nan 8.290 nan 0.000 0.550 484 E N 0.989 121.247 120.200 0.097 0.000 2.077 484 E HA -0.069 4.200 4.350 -0.135 0.000 0.193 484 E C 2.123 178.847 176.600 0.206 0.000 0.989 484 E CA 1.263 57.812 56.400 0.248 0.000 0.800 484 E CB -0.085 29.762 29.700 0.244 0.000 0.746 484 E HN 0.274 nan 8.360 nan 0.000 0.452 485 D N -0.209 120.262 120.400 0.119 0.000 2.149 485 D HA -0.192 4.367 4.640 -0.135 0.000 0.198 485 D C 1.729 178.065 176.300 0.060 0.000 0.990 485 D CA 0.863 54.914 54.000 0.086 0.000 0.839 485 D CB -0.412 40.425 40.800 0.062 0.000 0.948 485 D HN 0.224 nan 8.370 nan 0.000 0.460 486 Y N 1.958 122.217 120.300 -0.069 0.000 2.069 486 Y HA -0.319 4.150 4.550 -0.136 0.000 0.278 486 Y C 2.392 178.227 175.900 -0.110 0.000 1.175 486 Y CA 1.926 59.935 58.100 -0.152 0.000 1.134 486 Y CB -0.538 37.732 38.460 -0.317 0.000 0.965 486 Y HN 0.141 nan 8.280 nan 0.000 0.498 487 H N 0.203 119.190 119.070 -0.139 0.000 2.389 487 H HA -0.082 4.393 4.556 -0.135 0.000 0.299 487 H C 2.136 177.383 175.328 -0.136 0.000 1.081 487 H CA 1.718 57.651 56.048 -0.191 0.000 1.345 487 H CB -0.127 29.683 29.762 0.080 0.000 1.393 487 H HN 0.435 nan 8.280 nan 0.000 0.520 488 K N 0.441 120.870 120.400 0.048 0.000 2.097 488 K HA -0.097 4.142 4.320 -0.135 0.000 0.206 488 K C 1.931 178.535 176.600 0.007 0.000 1.049 488 K CA 0.799 57.109 56.287 0.038 0.000 0.933 488 K CB 0.165 32.700 32.500 0.059 0.000 0.717 488 K HN 0.206 nan 8.250 nan 0.000 0.442 489 N N 1.018 119.718 118.700 0.000 0.000 2.142 489 N HA -0.124 4.535 4.740 -0.135 0.000 0.186 489 N C 1.581 177.133 175.510 0.071 0.000 1.023 489 N CA 0.961 54.062 53.050 0.085 0.000 0.852 489 N CB -0.034 38.529 38.487 0.127 0.000 0.998 489 N HN 0.185 nan 8.380 nan 0.000 0.424 490 E N 1.229 121.396 120.200 -0.055 0.000 2.118 490 E HA -0.151 4.118 4.350 -0.135 0.000 0.195 490 E C 1.130 177.836 176.600 0.176 0.000 0.992 490 E CA 0.820 57.272 56.400 0.087 0.000 0.804 490 E CB -0.241 29.455 29.700 -0.006 0.000 0.741 490 E HN 0.374 nan 8.360 nan 0.000 0.458 491 D N 0.728 121.226 120.400 0.164 0.000 2.104 491 D HA -0.143 4.416 4.640 -0.135 0.000 0.194 491 D C 2.161 178.426 176.300 -0.058 0.000 0.994 491 D CA 0.771 54.849 54.000 0.130 0.000 0.830 491 D CB -0.347 40.528 40.800 0.124 0.000 0.959 491 D HN 0.235 nan 8.370 nan 0.000 0.452 492 I N 0.007 120.452 120.570 -0.208 0.000 2.208 492 I HA -0.263 3.826 4.170 -0.135 0.000 0.245 492 I C 2.277 178.181 176.117 -0.354 0.000 1.097 492 I CA 0.769 61.732 61.300 -0.562 0.000 1.363 492 I CB -0.215 37.046 38.000 -1.231 0.000 1.051 492 I HN -0.096 nan 8.210 nan 0.000 0.413 493 F N 0.981 120.761 119.950 -0.282 0.000 2.084 493 F HA -0.200 4.245 4.527 -0.136 0.000 0.296 493 F C 2.085 177.811 175.800 -0.123 0.000 1.111 493 F CA 1.765 59.691 58.000 -0.124 0.000 1.224 493 F CB -0.288 38.577 39.000 -0.224 0.000 0.991 493 F HN -0.138 nan 8.300 nan 0.000 0.471 494 F N -0.774 119.177 119.950 0.002 0.000 2.387 494 F HA -0.010 4.435 4.527 -0.136 0.000 0.294 494 F C 2.391 177.897 175.800 -0.490 0.000 1.093 494 F CA 1.424 59.203 58.000 -0.368 0.000 1.420 494 F CB -0.800 37.556 39.000 -1.074 0.000 1.086 494 F HN -0.157 nan 8.300 nan 0.000 0.531 495 T N -1.391 113.055 114.554 -0.180 0.000 3.021 495 T HA 0.469 4.738 4.350 -0.135 0.000 0.245 495 T C 0.771 175.409 174.700 -0.104 0.000 1.028 495 T CA 0.934 62.977 62.100 -0.096 0.000 1.139 495 T CB -0.078 68.822 68.868 0.053 0.000 0.884 495 T HN 0.360 nan 8.240 nan 0.000 0.457 496 G N -0.435 108.302 108.800 -0.104 0.000 2.459 496 G HA2 -0.059 3.819 3.960 -0.135 0.000 0.685 496 G HA3 -0.059 3.819 3.960 -0.135 0.000 0.685 496 G C -0.233 174.603 174.900 -0.106 0.000 1.303 496 G CA -0.661 44.382 45.100 -0.094 0.000 0.907 496 G HN 0.097 nan 8.290 nan 0.000 0.632 497 Y N 0.852 121.122 120.300 -0.051 0.000 2.333 497 Y HA -0.162 4.307 4.550 -0.135 0.000 0.290 497 Y C 3.107 178.979 175.900 -0.046 0.000 1.144 497 Y CA 2.366 60.422 58.100 -0.073 0.000 1.228 497 Y CB 0.154 38.567 38.460 -0.079 0.000 0.985 497 Y HN 0.669 nan 8.280 nan 0.000 0.542 498 Q N 0.099 119.960 119.800 0.101 0.000 2.436 498 Q HA 0.049 4.308 4.340 -0.135 0.000 0.209 498 Q C 1.712 177.754 176.000 0.070 0.000 0.965 498 Q CA 1.126 56.965 55.803 0.060 0.000 0.910 498 Q CB -0.533 28.215 28.738 0.017 0.000 0.980 498 Q HN 0.507 nan 8.270 nan 0.000 0.491 499 G N 1.049 109.893 108.800 0.074 0.000 2.162 499 G HA2 -0.262 3.617 3.960 -0.135 0.000 0.260 499 G HA3 -0.262 3.617 3.960 -0.135 0.000 0.260 499 G C -0.484 174.520 174.900 0.173 0.000 0.976 499 G CA 0.453 45.628 45.100 0.126 0.000 0.655 499 G HN 0.580 nan 8.290 nan 0.000 0.533 500 D N -0.826 119.643 120.400 0.114 0.000 2.890 500 D HA 0.398 4.957 4.640 -0.135 0.000 0.233 500 D C -1.553 174.761 176.300 0.022 0.000 1.306 500 D CA -1.371 52.700 54.000 0.119 0.000 0.929 500 D CB 2.012 42.885 40.800 0.122 0.000 1.512 500 D HN -0.014 nan 8.370 nan 0.000 0.568 501 P HA -0.069 nan 4.420 nan 0.000 0.230 501 P C 1.067 178.264 177.300 -0.173 0.000 1.158 501 P CA 0.847 63.940 63.100 -0.012 0.000 0.769 501 P CB -0.004 31.809 31.700 0.189 0.000 0.807 502 T N -4.105 110.243 114.554 -0.343 0.000 3.100 502 T HA 0.216 4.485 4.350 -0.135 0.000 0.253 502 T C 1.097 175.672 174.700 -0.207 0.000 1.118 502 T CA 0.093 61.938 62.100 -0.426 0.000 1.058 502 T CB -0.530 67.873 68.868 -0.774 0.000 0.953 502 T HN 0.021 nan 8.240 nan 0.000 0.515 503 G N 0.567 109.292 108.800 -0.126 0.000 2.488 503 G HA2 0.578 4.457 3.960 -0.135 0.000 0.318 503 G HA3 0.578 4.457 3.960 -0.135 0.000 0.318 503 G C -0.825 174.038 174.900 -0.062 0.000 1.188 503 G CA -0.726 44.333 45.100 -0.068 0.000 0.944 503 G HN 0.198 nan 8.290 nan 0.000 0.495 504 Q N 0.029 119.800 119.800 -0.049 0.000 2.214 504 Q HA 0.231 4.490 4.340 -0.135 0.000 0.251 504 Q C 0.172 176.124 176.000 -0.079 0.000 0.936 504 Q CA -0.707 55.065 55.803 -0.052 0.000 0.894 504 Q CB 1.813 30.528 28.738 -0.038 0.000 1.252 504 Q HN 0.660 nan 8.270 nan 0.000 0.448 505 K N 2.440 122.758 120.400 -0.137 0.000 2.504 505 K HA -0.013 4.226 4.320 -0.135 0.000 0.278 505 K C -2.111 174.385 176.600 -0.172 0.000 1.025 505 K CA -0.745 55.396 56.287 -0.244 0.000 1.093 505 K CB -0.003 32.121 32.500 -0.627 0.000 0.873 505 K HN 0.221 nan 8.250 nan 0.000 0.483 506 P HA -0.022 nan 4.420 nan 0.000 0.267 506 P C 0.494 177.715 177.300 -0.132 0.000 1.200 506 P CA -0.005 63.033 63.100 -0.104 0.000 0.772 506 P CB 0.765 32.411 31.700 -0.090 0.000 0.855 507 G N 1.940 110.681 108.800 -0.098 0.000 2.470 507 G HA2 -0.208 3.671 3.960 -0.135 0.000 0.220 507 G HA3 -0.208 3.671 3.960 -0.135 0.000 0.220 507 G C 0.672 175.515 174.900 -0.095 0.000 1.121 507 G CA 0.599 45.645 45.100 -0.089 0.000 0.766 507 G HN 0.633 nan 8.290 nan 0.000 0.553 508 D N -0.784 119.549 120.400 -0.111 0.000 2.368 508 D HA 0.128 4.687 4.640 -0.135 0.000 0.218 508 D C 0.444 176.647 176.300 -0.162 0.000 1.112 508 D CA -0.007 53.923 54.000 -0.117 0.000 0.834 508 D CB 0.294 41.029 40.800 -0.109 0.000 0.953 508 D HN -0.011 nan 8.370 nan 0.000 0.505 509 K N 0.256 120.544 120.400 -0.186 0.000 2.340 509 K HA 0.283 4.522 4.320 -0.135 0.000 0.244 509 K C -0.007 176.519 176.600 -0.125 0.000 0.973 509 K CA -0.595 55.570 56.287 -0.203 0.000 0.828 509 K CB 2.114 34.442 32.500 -0.287 0.000 1.226 509 K HN -0.252 nan 8.250 nan 0.000 0.437 510 D N -0.321 120.079 120.400 -0.000 0.000 2.324 510 D HA -0.041 4.518 4.640 -0.135 0.000 0.212 510 D C 0.099 176.477 176.300 0.129 0.000 0.984 510 D CA 0.329 54.381 54.000 0.086 0.000 0.885 510 D CB 0.261 41.189 40.800 0.213 0.000 0.996 510 D HN 0.449 nan 8.370 nan 0.000 0.505 511 W N 1.818 123.160 121.300 0.070 0.000 2.253 511 W HA 0.090 4.669 4.660 -0.136 0.000 0.322 511 W C -0.984 175.360 176.519 -0.292 0.000 1.342 511 W CA -0.115 57.296 57.345 0.111 0.000 1.218 511 W CB 0.211 29.813 29.460 0.237 0.000 1.205 511 W HN -0.117 nan 8.180 nan 0.000 0.551 512 Y N 4.085 123.601 120.300 -1.307 0.000 2.341 512 Y HA 0.309 4.778 4.550 -0.134 0.000 0.340 512 Y C 1.274 176.314 175.900 -1.433 0.000 0.997 512 Y CA -0.011 57.325 58.100 -1.273 0.000 1.149 512 Y CB 0.906 38.435 38.460 -1.552 0.000 1.171 512 Y HN 0.504 nan 8.280 nan 0.000 0.494 513 G N 3.569 112.017 108.800 -0.586 0.000 2.414 513 G HA2 0.008 3.887 3.960 -0.135 0.000 0.236 513 G HA3 0.008 3.887 3.960 -0.135 0.000 0.236 513 G C 1.060 175.699 174.900 -0.435 0.000 1.293 513 G CA -0.431 44.444 45.100 -0.376 0.000 0.869 513 G HN 0.715 nan 8.290 nan 0.000 0.556 514 I N 2.445 122.784 120.570 -0.387 0.000 2.194 514 I HA -0.289 3.800 4.170 -0.135 0.000 0.246 514 I C 3.049 178.949 176.117 -0.361 0.000 1.093 514 I CA 1.911 63.027 61.300 -0.307 0.000 1.355 514 I CB -1.438 36.501 38.000 -0.103 0.000 1.046 514 I HN 0.579 nan 8.210 nan 0.000 0.413 515 A N 0.766 123.254 122.820 -0.554 0.000 2.024 515 A HA -0.245 3.994 4.320 -0.135 0.000 0.220 515 A C 2.108 179.598 177.584 -0.157 0.000 1.164 515 A CA 1.849 53.631 52.037 -0.425 0.000 0.643 515 A CB -0.832 17.979 19.000 -0.314 0.000 0.806 515 A HN 0.461 nan 8.150 nan 0.000 0.451 516 N N -0.233 118.353 118.700 -0.191 0.000 2.289 516 N HA -0.048 4.611 4.740 -0.135 0.000 0.184 516 N C 1.229 176.647 175.510 -0.154 0.000 1.016 516 N CA 1.308 54.272 53.050 -0.144 0.000 0.872 516 N CB -0.171 38.242 38.487 -0.124 0.000 0.973 516 N HN 0.554 nan 8.380 nan 0.000 0.433 517 L N -1.152 119.964 121.223 -0.179 0.000 2.840 517 L HA 0.302 4.561 4.340 -0.135 0.000 0.249 517 L C -0.382 176.451 176.870 -0.062 0.000 1.119 517 L CA -0.036 54.702 54.840 -0.170 0.000 0.930 517 L CB 1.098 42.999 42.059 -0.263 0.000 1.295 517 L HN -0.215 nan 8.230 nan 0.000 0.534 518 V N 0.483 120.399 119.914 0.003 0.000 2.577 518 V HA 0.581 4.620 4.120 -0.135 0.000 0.303 518 V C 0.167 176.405 176.094 0.240 0.000 1.042 518 V CA -1.035 61.334 62.300 0.116 0.000 0.872 518 V CB 1.730 33.670 31.823 0.194 0.000 0.998 518 V HN 0.130 nan 8.190 nan 0.000 0.423 519 A N 3.339 126.280 122.820 0.201 0.000 2.498 519 A HA 0.453 4.692 4.320 -0.135 0.000 0.239 519 A C 0.203 177.972 177.584 0.308 0.000 1.068 519 A CA -0.110 52.066 52.037 0.232 0.000 0.766 519 A CB -0.108 18.976 19.000 0.140 0.000 1.003 519 A HN 1.067 nan 8.150 nan 0.000 0.497 520 D N 1.098 121.677 120.400 0.298 0.000 2.344 520 D HA 0.538 5.097 4.640 -0.135 0.000 0.244 520 D C 0.176 176.519 176.300 0.073 0.000 1.134 520 D CA -0.250 53.786 54.000 0.061 0.000 0.930 520 D CB 0.630 41.404 40.800 -0.045 0.000 1.175 520 D HN 0.542 nan 8.370 nan 0.000 0.437 521 R N -0.579 119.917 120.500 -0.005 0.000 2.912 521 R HA 0.773 5.032 4.340 -0.135 0.000 0.262 521 R C -0.992 175.297 176.300 -0.018 0.000 1.057 521 R CA -1.128 54.993 56.100 0.035 0.000 0.981 521 R CB 2.267 32.612 30.300 0.074 0.000 1.201 521 R HN 0.576 nan 8.270 nan 0.000 0.484 522 T N 0.818 115.375 114.554 0.006 0.000 3.032 522 T HA 0.351 4.620 4.350 -0.135 0.000 0.312 522 T C -2.416 172.279 174.700 -0.008 0.000 1.078 522 T CA -1.776 60.308 62.100 -0.026 0.000 1.028 522 T CB 1.692 70.522 68.868 -0.065 0.000 1.091 522 T HN 0.354 nan 8.240 nan 0.000 0.457 523 P HA 0.281 nan 4.420 nan 0.000 0.255 523 P C 0.226 177.523 177.300 -0.005 0.000 1.248 523 P CA -0.116 62.993 63.100 0.014 0.000 0.807 523 P CB 0.046 31.773 31.700 0.046 0.000 1.150 524 A N 0.773 123.518 122.820 -0.124 0.000 3.037 524 A HA 0.415 4.654 4.320 -0.135 0.000 0.272 524 A C 0.047 177.519 177.584 -0.188 0.000 1.723 524 A CA -0.025 51.817 52.037 -0.325 0.000 1.413 524 A CB -0.902 17.518 19.000 -0.967 0.000 1.112 524 A HN 0.018 nan 8.150 nan 0.000 0.606 525 V N 0.372 120.247 119.914 -0.064 0.000 2.789 525 V HA 0.893 4.932 4.120 -0.135 0.000 0.311 525 V C 0.655 176.733 176.094 -0.027 0.000 1.073 525 V CA 0.293 62.561 62.300 -0.054 0.000 0.921 525 V CB 1.296 33.101 31.823 -0.030 0.000 1.009 525 V HN 1.593 nan 8.190 nan 0.000 0.426 526 G N 3.243 112.017 108.800 -0.043 0.000 2.341 526 G HA2 -0.149 3.730 3.960 -0.135 0.000 0.196 526 G HA3 -0.149 3.730 3.960 -0.135 0.000 0.196 526 G C 0.066 174.944 174.900 -0.037 0.000 1.231 526 G CA 0.177 45.259 45.100 -0.030 0.000 1.155 526 G HN 0.575 nan 8.290 nan 0.000 0.529 527 N N 0.094 118.778 118.700 -0.026 0.000 2.254 527 N HA 0.191 4.850 4.740 -0.135 0.000 0.190 527 N C -0.291 175.208 175.510 -0.018 0.000 1.107 527 N CA 0.894 53.925 53.050 -0.031 0.000 0.869 527 N CB 0.741 39.210 38.487 -0.030 0.000 0.983 527 N HN 0.457 nan 8.380 nan 0.000 0.487 528 T N 0.593 115.149 114.554 0.004 0.000 2.921 528 T HA 0.414 4.683 4.350 -0.135 0.000 0.297 528 T C -1.623 173.133 174.700 0.094 0.000 1.013 528 T CA -0.425 61.686 62.100 0.018 0.000 0.990 528 T CB 1.826 70.686 68.868 -0.014 0.000 1.023 528 T HN -0.012 nan 8.240 nan 0.000 0.447 529 F N 1.998 121.894 119.950 -0.090 0.000 2.581 529 F HA 0.710 5.156 4.527 -0.135 0.000 0.311 529 F C -0.734 174.994 175.800 -0.119 0.000 1.113 529 F CA -0.329 57.605 58.000 -0.111 0.000 0.935 529 F CB 2.234 41.151 39.000 -0.137 0.000 1.232 529 F HN 0.521 nan 8.300 nan 0.000 0.445 530 T N 3.767 117.693 114.554 -1.047 0.000 2.916 530 T HA 0.675 4.944 4.350 -0.135 0.000 0.305 530 T C -1.570 172.489 174.700 -1.068 0.000 1.119 530 T CA -0.300 61.276 62.100 -0.873 0.000 1.008 530 T CB 1.650 70.283 68.868 -0.393 0.000 1.129 530 T HN 0.916 nan 8.240 nan 0.000 0.480 531 T N 0.698 114.767 114.554 -0.810 0.000 3.012 531 T HA 0.518 4.787 4.350 -0.135 0.000 0.330 531 T C 0.050 174.311 174.700 -0.731 0.000 1.321 531 T CA -0.046 61.642 62.100 -0.686 0.000 1.067 531 T CB 1.163 69.632 68.868 -0.665 0.000 1.235 531 T HN 0.672 nan 8.240 nan 0.000 0.479 532 S N 2.618 117.960 115.700 -0.597 0.000 2.663 532 S HA 0.316 4.705 4.470 -0.135 0.000 0.243 532 S C 0.183 174.502 174.600 -0.469 0.000 1.009 532 S CA -0.387 57.488 58.200 -0.542 0.000 0.988 532 S CB -0.746 62.353 63.200 -0.168 0.000 0.896 532 S HN 0.903 nan 8.310 nan 0.000 0.502 533 F N 0.294 120.224 119.950 -0.033 0.000 3.043 533 F HA -0.155 4.291 4.527 -0.135 0.000 0.290 533 F C 0.348 176.032 175.800 -0.193 0.000 0.844 533 F CA 0.009 57.945 58.000 -0.106 0.000 1.184 533 F CB -2.693 36.223 39.000 -0.141 0.000 1.246 533 F HN 0.449 nan 8.300 nan 0.000 0.536 534 N N 1.606 120.259 118.700 -0.078 0.000 2.416 534 N HA 0.095 4.753 4.740 -0.135 0.000 0.265 534 N C 1.161 176.670 175.510 -0.002 0.000 1.195 534 N CA 1.069 54.082 53.050 -0.062 0.000 0.943 534 N CB 0.924 39.336 38.487 -0.125 0.000 1.115 534 N HN 0.374 nan 8.380 nan 0.000 0.481 535 T N 0.357 114.936 114.554 0.041 0.000 3.144 535 T HA 0.227 4.496 4.350 -0.135 0.000 0.249 535 T C 1.215 176.016 174.700 0.168 0.000 1.089 535 T CA 0.197 62.367 62.100 0.117 0.000 0.989 535 T CB -0.099 68.877 68.868 0.180 0.000 0.992 535 T HN 0.583 nan 8.240 nan 0.000 0.540 536 G N 1.862 110.764 108.800 0.169 0.000 2.159 536 G HA2 -0.218 3.661 3.960 -0.135 0.000 0.256 536 G HA3 -0.218 3.661 3.960 -0.135 0.000 0.256 536 G C -0.028 174.857 174.900 -0.026 0.000 0.977 536 G CA 0.366 45.576 45.100 0.183 0.000 0.652 536 G HN 1.202 nan 8.290 nan 0.000 0.531 537 H N -2.838 115.914 119.070 -0.529 0.000 3.017 537 H HA 0.732 5.207 4.556 -0.135 0.000 0.346 537 H C 0.079 174.796 175.328 -1.019 0.000 1.286 537 H CA -0.816 54.586 56.048 -1.078 0.000 1.120 537 H CB 1.754 31.249 29.762 -0.445 0.000 1.860 537 H HN 1.100 nan 8.280 nan 0.000 0.542 538 G N 0.045 108.095 108.800 -1.249 0.000 2.576 538 G HA2 0.233 4.112 3.960 -0.135 0.000 0.290 538 G HA3 0.233 4.112 3.960 -0.135 0.000 0.290 538 G C -0.640 173.882 174.900 -0.630 0.000 1.442 538 G CA -0.971 43.779 45.100 -0.582 0.000 0.792 538 G HN 0.566 nan 8.290 nan 0.000 0.491 539 K N -0.574 119.482 120.400 -0.573 0.000 2.243 539 K HA 0.168 4.407 4.320 -0.135 0.000 0.201 539 K C 0.638 177.265 176.600 0.046 0.000 1.051 539 K CA 0.895 56.959 56.287 -0.373 0.000 0.970 539 K CB 0.117 32.376 32.500 -0.401 0.000 0.755 539 K HN 0.320 nan 8.250 nan 0.000 0.465 540 K N -1.106 119.436 120.400 0.237 0.000 2.522 540 K HA 0.236 4.475 4.320 -0.135 0.000 0.275 540 K C -1.691 175.241 176.600 0.553 0.000 1.006 540 K CA -0.880 55.567 56.287 0.267 0.000 0.890 540 K CB 1.870 34.327 32.500 -0.073 0.000 1.475 540 K HN -0.108 nan 8.250 nan 0.000 0.441 541 W N 2.920 124.261 121.300 0.069 0.000 2.538 541 W HA 0.422 5.001 4.660 -0.135 0.000 0.322 541 W C -1.729 174.692 176.519 -0.163 0.000 1.028 541 W CA -1.200 56.163 57.345 0.031 0.000 1.228 541 W CB 0.468 29.733 29.460 -0.327 0.000 1.356 541 W HN 0.435 nan 8.180 nan 0.000 0.452 542 F N 4.437 124.568 119.950 0.302 0.000 2.394 542 F HA 0.420 4.866 4.527 -0.135 0.000 0.340 542 F C 0.359 176.245 175.800 0.143 0.000 1.105 542 F CA -0.647 57.434 58.000 0.135 0.000 1.124 542 F CB 1.226 40.205 39.000 -0.036 0.000 1.145 542 F HN -0.191 nan 8.300 nan 0.000 0.505 543 V N 2.764 122.768 119.914 0.151 0.000 2.376 543 V HA 0.193 4.232 4.120 -0.135 0.000 0.287 543 V C -0.816 175.154 176.094 -0.207 0.000 1.015 543 V CA -1.066 61.240 62.300 0.010 0.000 0.834 543 V CB 1.150 33.015 31.823 0.069 0.000 1.001 543 V HN 0.790 nan 8.190 nan 0.000 0.428 544 D N 4.513 124.576 120.400 -0.561 0.000 2.692 544 D HA -0.199 4.360 4.640 -0.135 0.000 0.233 544 D C 1.363 177.261 176.300 -0.671 0.000 1.172 544 D CA 1.815 55.194 54.000 -1.035 0.000 0.636 544 D CB -1.033 39.509 40.800 -0.429 0.000 1.028 544 D HN 1.395 nan 8.370 nan 0.000 0.419 545 G N -1.296 107.091 108.800 -0.688 0.000 2.159 545 G HA2 -0.338 3.541 3.960 -0.135 0.000 0.256 545 G HA3 -0.338 3.541 3.960 -0.135 0.000 0.256 545 G C 0.197 175.191 174.900 0.158 0.000 0.977 545 G CA 0.512 45.369 45.100 -0.405 0.000 0.652 545 G HN 0.371 nan 8.290 nan 0.000 0.531 546 K N 0.452 120.934 120.400 0.138 0.000 2.221 546 K HA 0.611 4.850 4.320 -0.135 0.000 0.258 546 K C 0.438 177.086 176.600 0.080 0.000 0.944 546 K CA -0.860 55.530 56.287 0.171 0.000 0.823 546 K CB 2.388 34.939 32.500 0.085 0.000 1.113 546 K HN 0.088 nan 8.250 nan 0.000 0.431 547 V N 2.189 122.064 119.914 -0.065 0.000 2.599 547 V HA -0.049 3.990 4.120 -0.135 0.000 0.300 547 V C 1.483 177.498 176.094 -0.132 0.000 1.034 547 V CA 0.716 62.802 62.300 -0.356 0.000 1.115 547 V CB 1.019 32.651 31.823 -0.319 0.000 0.934 547 V HN 0.947 nan 8.190 nan 0.000 0.485 548 S N 3.532 119.160 115.700 -0.120 0.000 2.979 548 S HA 0.181 4.570 4.470 -0.135 0.000 0.243 548 S C 0.925 175.483 174.600 -0.070 0.000 1.036 548 S CA -0.016 58.161 58.200 -0.038 0.000 0.846 548 S CB 0.161 63.357 63.200 -0.005 0.000 0.806 548 S HN 0.693 nan 8.310 nan 0.000 0.568 549 K N 2.108 122.451 120.400 -0.096 0.000 2.262 549 K HA 0.184 4.423 4.320 -0.135 0.000 0.282 549 K C -1.064 175.530 176.600 -0.010 0.000 1.066 549 K CA -0.058 56.197 56.287 -0.053 0.000 0.901 549 K CB 0.965 33.431 32.500 -0.057 0.000 1.089 549 K HN 0.104 nan 8.250 nan 0.000 0.476 550 D N 2.588 122.984 120.400 -0.005 0.000 2.434 550 D HA 0.034 4.593 4.640 -0.135 0.000 0.232 550 D C -0.838 175.487 176.300 0.042 0.000 1.166 550 D CA 0.045 54.040 54.000 -0.008 0.000 0.830 550 D CB 0.249 41.041 40.800 -0.014 0.000 0.960 550 D HN 0.507 nan 8.370 nan 0.000 0.497 551 S N -1.567 114.196 115.700 0.105 0.000 2.625 551 S HA 0.392 4.781 4.470 -0.135 0.000 0.271 551 S C -0.467 174.288 174.600 0.259 0.000 1.161 551 S CA -1.198 57.084 58.200 0.136 0.000 0.820 551 S CB 1.361 64.630 63.200 0.115 0.000 1.137 551 S HN 0.177 nan 8.310 nan 0.000 0.470 552 E N 1.115 121.439 120.200 0.207 0.000 2.392 552 E HA 0.480 4.749 4.350 -0.135 0.000 0.259 552 E C -0.634 176.197 176.600 0.385 0.000 1.108 552 E CA -0.822 55.705 56.400 0.213 0.000 0.916 552 E CB 0.593 30.357 29.700 0.106 0.000 0.989 552 E HN 0.813 nan 8.360 nan 0.000 0.432 553 W N 1.341 122.748 121.300 0.179 0.000 3.275 553 W HA 0.337 4.915 4.660 -0.135 0.000 0.306 553 W C -1.936 174.636 176.519 0.089 0.000 1.259 553 W CA -0.942 56.486 57.345 0.138 0.000 1.194 553 W CB 0.529 30.201 29.460 0.353 0.000 1.375 553 W HN 0.719 nan 8.180 nan 0.000 0.564 554 N N 1.632 120.265 118.700 -0.112 0.000 2.430 554 N HA 0.387 5.046 4.740 -0.135 0.000 0.290 554 N C -2.325 173.006 175.510 -0.299 0.000 1.063 554 N CA -0.545 52.413 53.050 -0.153 0.000 0.883 554 N CB 1.830 40.222 38.487 -0.159 0.000 1.465 554 N HN 0.436 nan 8.380 nan 0.000 0.493 555 Y N 1.363 122.022 120.300 0.599 0.000 2.517 555 Y HA 0.365 4.834 4.550 -0.135 0.000 0.346 555 Y C 1.054 177.176 175.900 0.370 0.000 1.113 555 Y CA -0.714 57.671 58.100 0.474 0.000 1.295 555 Y CB 1.076 39.840 38.460 0.506 0.000 1.094 555 Y HN 0.506 nan 8.280 nan 0.000 0.608 556 R N -0.498 120.197 120.500 0.326 0.000 2.328 556 R HA -0.102 4.157 4.340 -0.135 0.000 0.207 556 R C 2.256 178.676 176.300 0.201 0.000 1.056 556 R CA 0.957 57.199 56.100 0.235 0.000 1.016 556 R CB 0.206 30.612 30.300 0.178 0.000 0.872 556 R HN 0.441 nan 8.270 nan 0.000 0.471 557 S N 0.760 116.592 115.700 0.220 0.000 2.402 557 S HA -0.112 4.277 4.470 -0.135 0.000 0.233 557 S C 1.830 176.469 174.600 0.065 0.000 1.030 557 S CA 1.510 59.800 58.200 0.149 0.000 1.003 557 S CB -0.050 63.257 63.200 0.178 0.000 0.813 557 S HN 0.339 nan 8.310 nan 0.000 0.477 558 V N -0.071 119.860 119.914 0.029 0.000 3.646 558 V HA 0.373 4.412 4.120 -0.135 0.000 0.277 558 V C 0.543 176.507 176.094 -0.217 0.000 1.274 558 V CA -0.165 61.958 62.300 -0.294 0.000 1.164 558 V CB -0.711 30.812 31.823 -0.499 0.000 0.926 558 V HN 0.282 nan 8.190 nan 0.000 0.442 559 S N 1.721 117.414 115.700 -0.013 0.000 2.546 559 S HA 0.486 4.875 4.470 -0.135 0.000 0.290 559 S C 0.852 175.448 174.600 -0.008 0.000 1.290 559 S CA 0.420 58.648 58.200 0.046 0.000 1.069 559 S CB 0.839 64.139 63.200 0.167 0.000 0.846 559 S HN 0.872 nan 8.310 nan 0.000 0.495 560 G N 1.459 110.257 108.800 -0.002 0.000 2.782 560 G HA2 0.542 4.421 3.960 -0.135 0.000 0.201 560 G HA3 0.542 4.421 3.960 -0.135 0.000 0.201 560 G C -0.830 174.111 174.900 0.068 0.000 1.374 560 G CA -0.601 44.494 45.100 -0.009 0.000 1.039 560 G HN 0.596 nan 8.290 nan 0.000 0.576 561 V N 1.657 121.630 119.914 0.099 0.000 2.311 561 V HA 0.323 4.362 4.120 -0.135 0.000 0.275 561 V C -0.066 176.262 176.094 0.390 0.000 1.022 561 V CA -0.682 61.773 62.300 0.258 0.000 0.830 561 V CB 0.739 32.805 31.823 0.405 0.000 1.012 561 V HN 0.327 nan 8.190 nan 0.000 0.452 562 L N 5.969 127.366 121.223 0.291 0.000 2.454 562 L HA 0.498 4.757 4.340 -0.135 0.000 0.256 562 L C -2.105 174.805 176.870 0.066 0.000 1.136 562 L CA -1.815 53.176 54.840 0.251 0.000 0.804 562 L CB 0.937 43.022 42.059 0.044 0.000 1.181 562 L HN 0.352 nan 8.230 nan 0.000 0.469 563 P HA 0.025 nan 4.420 nan 0.000 0.264 563 P C 0.687 177.604 177.300 -0.639 0.000 1.183 563 P CA 0.264 62.863 63.100 -0.836 0.000 0.763 563 P CB 0.422 31.798 31.700 -0.540 0.000 0.807 564 T N 1.033 115.105 114.554 -0.804 0.000 2.699 564 T HA -0.113 4.155 4.350 -0.135 0.000 0.268 564 T C 0.197 174.545 174.700 -0.587 0.000 1.036 564 T CA 1.301 62.923 62.100 -0.796 0.000 1.147 564 T CB -0.214 67.844 68.868 -1.351 0.000 0.862 564 T HN 0.425 nan 8.240 nan 0.000 0.446 565 W N 1.346 122.558 121.300 -0.147 0.000 2.600 565 W HA 0.582 5.161 4.660 -0.135 0.000 0.325 565 W C -0.214 176.129 176.519 -0.292 0.000 1.034 565 W CA -1.157 56.169 57.345 -0.031 0.000 1.226 565 W CB 0.639 30.213 29.460 0.189 0.000 1.379 565 W HN -0.097 nan 8.180 nan 0.000 0.466 566 R N 2.523 122.917 120.500 -0.177 0.000 2.639 566 R HA 0.286 4.545 4.340 -0.135 0.000 0.273 566 R C -1.646 174.442 176.300 -0.352 0.000 1.732 566 R CA -0.329 55.145 56.100 -1.043 0.000 1.586 566 R CB 0.777 30.371 30.300 -1.176 0.000 1.263 566 R HN 0.335 nan 8.270 nan 0.000 0.615 567 W N 1.904 123.351 121.300 0.245 0.000 3.211 567 W HA 0.211 4.790 4.660 -0.134 0.000 0.335 567 W C -0.831 175.879 176.519 0.318 0.000 1.113 567 W CA -0.634 56.881 57.345 0.284 0.000 1.235 567 W CB 1.058 30.650 29.460 0.220 0.000 1.365 567 W HN 0.299 nan 8.180 nan 0.000 0.476 568 W N 5.998 127.482 121.300 0.307 0.000 2.367 568 W HA 0.517 5.096 4.660 -0.135 0.000 0.329 568 W C -0.749 175.840 176.519 0.117 0.000 1.066 568 W CA -1.103 56.307 57.345 0.108 0.000 1.435 568 W CB 0.339 29.735 29.460 -0.107 0.000 1.296 568 W HN 0.403 nan 8.180 nan 0.000 0.401 569 Q N 3.489 123.536 119.800 0.411 0.000 2.365 569 Q HA 0.570 4.829 4.340 -0.135 0.000 0.269 569 Q C -0.181 175.906 176.000 0.145 0.000 1.061 569 Q CA -0.697 55.218 55.803 0.186 0.000 0.816 569 Q CB 2.703 31.540 28.738 0.165 0.000 1.325 569 Q HN 0.392 nan 8.270 nan 0.000 0.446 570 T N -1.895 112.681 114.554 0.038 0.000 2.906 570 T HA 0.775 5.044 4.350 -0.135 0.000 0.295 570 T C -0.689 174.009 174.700 -0.003 0.000 1.061 570 T CA -0.783 61.340 62.100 0.038 0.000 1.000 570 T CB 2.012 70.901 68.868 0.035 0.000 1.103 570 T HN 0.426 nan 8.240 nan 0.000 0.486 571 S N -0.105 115.594 115.700 -0.002 0.000 2.550 571 S HA 0.513 4.902 4.470 -0.135 0.000 0.270 571 S C 1.069 175.658 174.600 -0.019 0.000 1.145 571 S CA 0.017 58.197 58.200 -0.034 0.000 0.852 571 S CB 1.525 64.692 63.200 -0.056 0.000 1.119 571 S HN 1.232 nan 8.310 nan 0.000 0.465 572 T N 0.709 115.245 114.554 -0.030 0.000 3.035 572 T HA 0.351 4.620 4.350 -0.135 0.000 0.268 572 T C 1.046 175.729 174.700 -0.028 0.000 1.109 572 T CA 1.089 63.178 62.100 -0.019 0.000 1.119 572 T CB -0.234 68.625 68.868 -0.016 0.000 0.900 572 T HN 0.875 nan 8.240 nan 0.000 0.503 573 G N 0.236 109.010 108.800 -0.045 0.000 3.321 573 G HA2 0.495 4.374 3.960 -0.135 0.000 0.169 573 G HA3 0.495 4.374 3.960 -0.135 0.000 0.169 573 G C -1.263 173.603 174.900 -0.057 0.000 1.153 573 G CA -0.808 44.261 45.100 -0.050 0.000 1.007 573 G HN 0.404 nan 8.290 nan 0.000 0.668 574 E N 0.496 120.649 120.200 -0.078 0.000 2.374 574 E HA 0.415 4.684 4.350 -0.135 0.000 0.260 574 E C -0.739 175.800 176.600 -0.101 0.000 1.101 574 E CA 0.080 56.431 56.400 -0.081 0.000 0.907 574 E CB 1.035 30.681 29.700 -0.089 0.000 1.014 574 E HN 0.164 nan 8.360 nan 0.000 0.427 575 K N 1.544 121.894 120.400 -0.083 0.000 2.206 575 K HA 0.334 4.573 4.320 -0.135 0.000 0.264 575 K C -0.420 176.113 176.600 -0.113 0.000 0.967 575 K CA -0.545 55.687 56.287 -0.092 0.000 0.844 575 K CB 1.152 33.630 32.500 -0.037 0.000 1.099 575 K HN 0.282 nan 8.250 nan 0.000 0.441 576 L N 2.331 123.455 121.223 -0.164 0.000 2.499 576 L HA 0.105 4.364 4.340 -0.135 0.000 0.281 576 L C 0.825 177.632 176.870 -0.105 0.000 1.234 576 L CA 0.039 54.790 54.840 -0.149 0.000 0.839 576 L CB 0.113 42.041 42.059 -0.217 0.000 1.104 576 L HN 0.506 nan 8.230 nan 0.000 0.500 577 R N 2.071 122.508 120.500 -0.106 0.000 2.265 577 R HA 0.509 4.768 4.340 -0.135 0.000 0.314 577 R C -0.679 175.455 176.300 -0.275 0.000 1.053 577 R CA -0.440 55.569 56.100 -0.152 0.000 0.931 577 R CB 0.937 31.165 30.300 -0.120 0.000 1.024 577 R HN 0.720 nan 8.270 nan 0.000 0.457 578 A N 5.040 127.561 122.820 -0.499 0.000 2.292 578 A HA 0.397 4.636 4.320 -0.135 0.000 0.319 578 A C -0.767 176.244 177.584 -0.956 0.000 1.206 578 A CA -0.542 50.875 52.037 -1.033 0.000 0.835 578 A CB 0.650 18.622 19.000 -1.713 0.000 1.164 578 A HN 0.911 nan 8.150 nan 0.000 0.505 579 E N 1.493 121.235 120.200 -0.763 0.000 2.430 579 E HA 0.421 4.690 4.350 -0.135 0.000 0.279 579 E C -1.628 174.879 176.600 -0.155 0.000 1.003 579 E CA -0.898 55.300 56.400 -0.337 0.000 0.801 579 E CB 0.484 30.077 29.700 -0.177 0.000 1.313 579 E HN 0.414 nan 8.360 nan 0.000 0.459 580 Y N 0.666 120.908 120.300 -0.096 0.000 2.480 580 Y HA 0.240 4.709 4.550 -0.135 0.000 0.338 580 Y C 0.382 176.144 175.900 -0.231 0.000 1.220 580 Y CA -0.405 57.564 58.100 -0.219 0.000 1.430 580 Y CB 0.387 38.708 38.460 -0.232 0.000 1.311 580 Y HN 0.524 nan 8.280 nan 0.000 0.575 581 D N 2.044 122.326 120.400 -0.197 0.000 2.454 581 D HA 0.198 4.757 4.640 -0.135 0.000 0.247 581 D C -0.419 175.728 176.300 -0.255 0.000 1.129 581 D CA -0.403 53.511 54.000 -0.143 0.000 0.877 581 D CB 0.007 40.726 40.800 -0.134 0.000 1.082 581 D HN 0.302 nan 8.370 nan 0.000 0.537 582 F N 1.078 121.039 119.950 0.018 0.000 2.811 582 F HA 0.013 4.459 4.527 -0.135 0.000 0.301 582 F C 2.507 178.317 175.800 0.017 0.000 1.151 582 F CA 0.531 58.519 58.000 -0.021 0.000 1.412 582 F CB 0.196 39.131 39.000 -0.108 0.000 1.113 582 F HN 0.359 nan 8.300 nan 0.000 0.579 583 T N -4.091 110.545 114.554 0.137 0.000 3.051 583 T HA 0.047 4.315 4.350 -0.135 0.000 0.255 583 T C 0.230 175.008 174.700 0.131 0.000 1.085 583 T CA 0.374 62.564 62.100 0.150 0.000 1.109 583 T CB 0.122 69.049 68.868 0.099 0.000 0.921 583 T HN 0.009 nan 8.240 nan 0.000 0.488 584 D N -0.051 120.287 120.400 -0.103 0.000 2.977 584 D HA 0.676 5.235 4.640 -0.135 0.000 0.220 584 D C -1.444 174.571 176.300 -0.476 0.000 1.267 584 D CA -0.298 53.503 54.000 -0.332 0.000 0.884 584 D CB 1.966 42.769 40.800 0.006 0.000 1.667 584 D HN 0.451 nan 8.370 nan 0.000 0.536 585 A N 2.581 124.739 122.820 -1.104 0.000 2.594 585 A HA 0.479 4.717 4.320 -0.135 0.000 0.291 585 A C -1.023 176.010 177.584 -0.918 0.000 1.105 585 A CA -0.622 50.989 52.037 -0.710 0.000 0.694 585 A CB 0.957 19.628 19.000 -0.548 0.000 1.291 585 A HN 0.538 nan 8.150 nan 0.000 0.410 586 Y N 0.995 120.669 120.300 -1.043 0.000 2.230 586 Y HA 0.262 4.730 4.550 -0.135 0.000 0.294 586 Y C 0.418 176.090 175.900 -0.380 0.000 1.120 586 Y CA 1.560 59.020 58.100 -1.068 0.000 1.129 586 Y CB 0.238 38.076 38.460 -1.037 0.000 1.040 586 Y HN 0.713 nan 8.280 nan 0.000 0.519 587 N N -0.197 118.384 118.700 -0.197 0.000 2.371 587 N HA 0.479 5.138 4.740 -0.135 0.000 0.291 587 N C -0.543 174.927 175.510 -0.067 0.000 1.053 587 N CA 0.076 53.084 53.050 -0.069 0.000 0.870 587 N CB 2.159 40.640 38.487 -0.010 0.000 1.503 587 N HN 0.547 nan 8.380 nan 0.000 0.485 588 G N 0.819 109.515 108.800 -0.174 0.000 2.482 588 G HA2 -0.176 3.703 3.960 -0.135 0.000 0.214 588 G HA3 -0.176 3.703 3.960 -0.135 0.000 0.214 588 G C 0.589 175.391 174.900 -0.163 0.000 1.271 588 G CA -0.188 44.489 45.100 -0.704 0.000 0.944 588 G HN 0.742 nan 8.290 nan 0.000 0.568 589 G N 0.632 109.489 108.800 0.094 0.000 2.744 589 G HA2 0.436 4.315 3.960 -0.135 0.000 0.211 589 G HA3 0.436 4.315 3.960 -0.135 0.000 0.211 589 G C 0.528 175.486 174.900 0.097 0.000 1.146 589 G CA 1.298 46.605 45.100 0.345 0.000 0.787 589 G HN 1.589 nan 8.290 nan 0.000 0.534 590 N N -0.461 118.140 118.700 -0.164 0.000 2.710 590 N HA 0.325 4.984 4.740 -0.135 0.000 0.257 590 N C -0.810 174.548 175.510 -0.252 0.000 1.327 590 N CA -0.251 52.535 53.050 -0.440 0.000 0.861 590 N CB 1.504 39.290 38.487 -1.169 0.000 1.532 590 N HN 0.042 nan 8.380 nan 0.000 0.499 591 S N 0.222 115.793 115.700 -0.215 0.000 2.776 591 S HA 0.680 5.069 4.470 -0.135 0.000 0.306 591 S C -0.166 174.299 174.600 -0.224 0.000 1.114 591 S CA -0.902 57.277 58.200 -0.036 0.000 0.973 591 S CB 0.943 64.241 63.200 0.164 0.000 1.250 591 S HN 0.503 nan 8.310 nan 0.000 0.549 592 L N 1.023 122.066 121.223 -0.299 0.000 2.295 592 L HA 0.587 4.846 4.340 -0.135 0.000 0.285 592 L C -0.047 176.534 176.870 -0.481 0.000 1.035 592 L CA -0.588 53.996 54.840 -0.426 0.000 0.806 592 L CB 1.446 43.227 42.059 -0.464 0.000 1.214 592 L HN 0.740 nan 8.230 nan 0.000 0.426 593 K N 2.926 122.929 120.400 -0.662 0.000 2.259 593 K HA 0.628 4.867 4.320 -0.135 0.000 0.252 593 K C -1.706 174.347 176.600 -0.913 0.000 0.936 593 K CA -0.485 55.479 56.287 -0.538 0.000 0.810 593 K CB 1.429 33.745 32.500 -0.307 0.000 1.143 593 K HN 0.305 nan 8.250 nan 0.000 0.427 594 F N 2.113 122.024 119.950 -0.066 0.000 2.499 594 F HA 0.333 4.779 4.527 -0.135 0.000 0.333 594 F C -0.202 175.563 175.800 -0.059 0.000 1.138 594 F CA -0.523 57.425 58.000 -0.088 0.000 0.945 594 F CB 2.125 41.136 39.000 0.017 0.000 1.181 594 F HN 0.596 nan 8.300 nan 0.000 0.435 595 S N 1.737 117.453 115.700 0.025 0.000 2.607 595 S HA 1.025 5.414 4.470 -0.135 0.000 0.273 595 S C -0.618 173.993 174.600 0.019 0.000 1.148 595 S CA -0.423 57.793 58.200 0.027 0.000 0.833 595 S CB 2.230 65.399 63.200 -0.052 0.000 1.130 595 S HN 1.453 nan 8.310 nan 0.000 0.470 596 G N 0.497 109.324 108.800 0.046 0.000 2.336 596 G HA2 0.375 4.254 3.960 -0.135 0.000 0.300 596 G HA3 0.375 4.254 3.960 -0.135 0.000 0.300 596 G C -2.476 172.424 174.900 0.001 0.000 1.375 596 G CA -0.900 44.197 45.100 -0.006 0.000 0.885 596 G HN 0.690 nan 8.290 nan 0.000 0.599 597 D N 0.293 120.672 120.400 -0.035 0.000 2.317 597 D HA 0.432 4.991 4.640 -0.135 0.000 0.252 597 D C 0.324 176.557 176.300 -0.112 0.000 1.174 597 D CA 0.050 54.022 54.000 -0.047 0.000 0.866 597 D CB 1.838 42.615 40.800 -0.038 0.000 1.127 597 D HN 0.255 nan 8.370 nan 0.000 0.467 598 V N 2.630 122.445 119.914 -0.165 0.000 2.406 598 V HA 0.305 4.344 4.120 -0.135 0.000 0.272 598 V C 1.262 177.251 176.094 -0.175 0.000 1.043 598 V CA -0.328 61.802 62.300 -0.283 0.000 0.915 598 V CB 1.233 32.684 31.823 -0.619 0.000 0.988 598 V HN 0.708 nan 8.190 nan 0.000 0.466 599 A N 3.961 126.694 122.820 -0.145 0.000 2.072 599 A HA 0.587 4.826 4.320 -0.135 0.000 0.216 599 A C 1.113 178.651 177.584 -0.076 0.000 1.156 599 A CA 1.115 53.097 52.037 -0.091 0.000 0.701 599 A CB -0.059 18.896 19.000 -0.074 0.000 0.816 599 A HN 1.177 nan 8.150 nan 0.000 0.458 600 G N -1.195 107.550 108.800 -0.092 0.000 2.427 600 G HA2 0.382 4.261 3.960 -0.135 0.000 0.306 600 G HA3 0.382 4.261 3.960 -0.135 0.000 0.306 600 G C -1.049 173.815 174.900 -0.061 0.000 1.280 600 G CA -0.374 44.690 45.100 -0.061 0.000 0.837 600 G HN 0.270 nan 8.290 nan 0.000 0.482 601 K N 0.297 120.678 120.400 -0.032 0.000 2.466 601 K HA 0.414 4.653 4.320 -0.135 0.000 0.278 601 K C -0.793 175.789 176.600 -0.030 0.000 1.048 601 K CA 0.806 57.083 56.287 -0.016 0.000 1.088 601 K CB -0.098 32.396 32.500 -0.010 0.000 0.884 601 K HN 0.454 nan 8.250 nan 0.000 0.478 602 T N 3.944 118.485 114.554 -0.022 0.000 2.956 602 T HA 0.257 4.525 4.350 -0.135 0.000 0.312 602 T C -1.670 173.004 174.700 -0.044 0.000 1.151 602 T CA -1.021 61.051 62.100 -0.047 0.000 1.024 602 T CB 1.431 70.237 68.868 -0.103 0.000 1.140 602 T HN 0.529 nan 8.240 nan 0.000 0.473 603 D N 2.562 122.910 120.400 -0.087 0.000 2.481 603 D HA 0.543 5.102 4.640 -0.135 0.000 0.244 603 D C -0.322 175.818 176.300 -0.267 0.000 1.057 603 D CA -0.452 53.420 54.000 -0.213 0.000 0.848 603 D CB 2.291 43.051 40.800 -0.066 0.000 1.388 603 D HN 0.696 nan 8.370 nan 0.000 0.475 604 Q N 0.080 119.586 119.800 -0.489 0.000 2.633 604 Q HA 0.540 4.798 4.340 -0.135 0.000 0.289 604 Q C -2.144 173.668 176.000 -0.313 0.000 0.940 604 Q CA -0.927 54.701 55.803 -0.291 0.000 0.785 604 Q CB 2.299 30.932 28.738 -0.175 0.000 1.467 604 Q HN 0.295 nan 8.270 nan 0.000 0.401 605 D N -0.573 119.764 120.400 -0.105 0.000 2.559 605 D HA 0.661 5.220 4.640 -0.135 0.000 0.250 605 D C -1.100 175.174 176.300 -0.043 0.000 1.135 605 D CA -0.906 53.069 54.000 -0.041 0.000 0.955 605 D CB 2.071 42.867 40.800 -0.008 0.000 1.442 605 D HN 0.394 nan 8.370 nan 0.000 0.471 606 V N 0.336 120.216 119.914 -0.056 0.000 2.532 606 V HA 0.441 4.480 4.120 -0.135 0.000 0.294 606 V C -0.652 175.430 176.094 -0.019 0.000 1.036 606 V CA -0.871 61.448 62.300 0.033 0.000 0.876 606 V CB 1.199 33.091 31.823 0.115 0.000 1.012 606 V HN 0.418 nan 8.190 nan 0.000 0.432 607 R N 3.823 124.271 120.500 -0.087 0.000 2.216 607 R HA 0.568 4.827 4.340 -0.135 0.000 0.332 607 R C 0.539 177.103 176.300 0.441 0.000 1.056 607 R CA -0.114 55.947 56.100 -0.066 0.000 0.901 607 R CB 0.946 30.841 30.300 -0.674 0.000 1.039 607 R HN 0.680 nan 8.270 nan 0.000 0.456 608 L N 1.841 123.319 121.223 0.426 0.000 2.347 608 L HA 0.269 4.528 4.340 -0.135 0.000 0.196 608 L C -0.188 176.587 176.870 -0.158 0.000 1.072 608 L CA 0.469 55.476 54.840 0.279 0.000 0.817 608 L CB 0.235 42.501 42.059 0.346 0.000 1.029 608 L HN 0.515 nan 8.230 nan 0.000 0.478 609 Y N -0.817 119.529 120.300 0.077 0.000 2.425 609 Y HA 0.350 4.819 4.550 -0.135 0.000 0.344 609 Y C 0.135 175.787 175.900 -0.414 0.000 0.969 609 Y CA -0.686 57.254 58.100 -0.267 0.000 1.052 609 Y CB 2.045 40.432 38.460 -0.123 0.000 1.215 609 Y HN -0.230 nan 8.280 nan 0.000 0.451 610 S N 2.096 117.424 115.700 -0.620 0.000 2.525 610 S HA 0.751 5.140 4.470 -0.135 0.000 0.278 610 S C -0.301 174.277 174.600 -0.037 0.000 1.234 610 S CA -0.116 57.976 58.200 -0.181 0.000 1.058 610 S CB 0.237 63.346 63.200 -0.152 0.000 0.983 610 S HN 0.800 nan 8.310 nan 0.000 0.495 611 T N 1.174 115.783 114.554 0.091 0.000 2.787 611 T HA 0.578 4.847 4.350 -0.135 0.000 0.297 611 T C -1.221 173.457 174.700 -0.037 0.000 1.221 611 T CA -0.959 61.105 62.100 -0.061 0.000 1.006 611 T CB 1.614 70.400 68.868 -0.136 0.000 1.328 611 T HN 0.565 nan 8.240 nan 0.000 0.509 612 K N 1.429 121.739 120.400 -0.150 0.000 2.803 612 K HA 0.499 4.738 4.320 -0.135 0.000 0.229 612 K C -1.754 174.702 176.600 -0.240 0.000 1.084 612 K CA -0.524 55.595 56.287 -0.280 0.000 1.063 612 K CB 0.327 32.736 32.500 -0.151 0.000 1.254 612 K HN 0.620 nan 8.250 nan 0.000 0.551 613 L N 3.417 124.479 121.223 -0.268 0.000 2.325 613 L HA 0.401 4.660 4.340 -0.135 0.000 0.281 613 L C -0.213 176.550 176.870 -0.178 0.000 1.004 613 L CA -0.948 53.785 54.840 -0.178 0.000 0.823 613 L CB 1.637 43.607 42.059 -0.148 0.000 1.236 613 L HN 0.344 nan 8.230 nan 0.000 0.415 614 E N 3.426 123.550 120.200 -0.126 0.000 2.259 614 E HA 0.284 4.553 4.350 -0.135 0.000 0.281 614 E C -0.526 176.024 176.600 -0.082 0.000 1.037 614 E CA -0.346 55.995 56.400 -0.099 0.000 0.854 614 E CB 1.949 31.609 29.700 -0.067 0.000 1.051 614 E HN 0.151 nan 8.360 nan 0.000 0.409 615 V N 3.163 123.030 119.914 -0.077 0.000 2.481 615 V HA 0.418 4.457 4.120 -0.135 0.000 0.286 615 V C 0.756 176.827 176.094 -0.039 0.000 1.042 615 V CA -0.502 61.758 62.300 -0.066 0.000 0.928 615 V CB 1.413 33.191 31.823 -0.075 0.000 0.986 615 V HN 0.852 nan 8.190 nan 0.000 0.462 616 T N 0.246 114.782 114.554 -0.030 0.000 2.883 616 T HA 0.408 4.677 4.350 -0.135 0.000 0.284 616 T C 0.657 175.353 174.700 -0.007 0.000 1.041 616 T CA -0.658 61.433 62.100 -0.016 0.000 1.007 616 T CB 1.810 70.669 68.868 -0.015 0.000 1.220 616 T HN 0.459 nan 8.240 nan 0.000 0.552 617 E N 0.186 120.387 120.200 0.001 0.000 2.265 617 E HA -0.055 4.214 4.350 -0.135 0.000 0.196 617 E C 1.258 177.868 176.600 0.016 0.000 0.996 617 E CA 0.948 57.353 56.400 0.009 0.000 0.832 617 E CB -0.089 29.618 29.700 0.011 0.000 0.756 617 E HN 0.494 nan 8.360 nan 0.000 0.491 618 K N -0.037 120.371 120.400 0.013 0.000 2.367 618 K HA 0.087 4.326 4.320 -0.135 0.000 0.194 618 K C 0.187 176.803 176.600 0.028 0.000 1.027 618 K CA 0.130 56.433 56.287 0.027 0.000 1.075 618 K CB 0.493 33.003 32.500 0.016 0.000 0.845 618 K HN -0.103 nan 8.250 nan 0.000 0.529 619 T N 2.423 116.981 114.554 0.008 0.000 2.888 619 T HA 0.151 4.420 4.350 -0.135 0.000 0.301 619 T C -0.046 174.661 174.700 0.011 0.000 1.001 619 T CA 0.039 62.136 62.100 -0.005 0.000 1.147 619 T CB 0.571 69.415 68.868 -0.039 0.000 0.931 619 T HN -0.068 nan 8.240 nan 0.000 0.541 620 K N 1.984 122.397 120.400 0.021 0.000 2.395 620 K HA 0.566 4.805 4.320 -0.135 0.000 0.247 620 K C -0.997 175.632 176.600 0.049 0.000 0.973 620 K CA -1.076 55.242 56.287 0.051 0.000 0.828 620 K CB 2.610 35.149 32.500 0.065 0.000 1.272 620 K HN 0.357 nan 8.250 nan 0.000 0.439 621 L N 1.356 122.652 121.223 0.121 0.000 2.307 621 L HA 0.449 4.708 4.340 -0.135 0.000 0.284 621 L C -0.866 176.151 176.870 0.245 0.000 1.023 621 L CA -0.111 54.834 54.840 0.174 0.000 0.810 621 L CB 1.092 43.297 42.059 0.242 0.000 1.231 621 L HN 0.471 nan 8.230 nan 0.000 0.423 622 R N 4.280 124.892 120.500 0.186 0.000 2.480 622 R HA 0.785 5.044 4.340 -0.135 0.000 0.306 622 R C -1.618 174.798 176.300 0.193 0.000 0.958 622 R CA -0.870 55.329 56.100 0.165 0.000 0.861 622 R CB 2.270 32.616 30.300 0.076 0.000 1.171 622 R HN 0.495 nan 8.270 nan 0.000 0.445 623 V N 1.899 121.961 119.914 0.247 0.000 2.569 623 V HA 0.540 4.579 4.120 -0.135 0.000 0.301 623 V C -0.494 175.735 176.094 0.225 0.000 1.044 623 V CA -0.945 61.529 62.300 0.290 0.000 0.874 623 V CB 1.776 33.849 31.823 0.416 0.000 1.002 623 V HN 0.908 nan 8.190 nan 0.000 0.424 624 A N 4.242 127.101 122.820 0.064 0.000 2.292 624 A HA 0.959 5.198 4.320 -0.135 0.000 0.319 624 A C -0.504 177.183 177.584 0.172 0.000 1.206 624 A CA -0.214 51.692 52.037 -0.219 0.000 0.835 624 A CB 0.476 18.816 19.000 -1.100 0.000 1.164 624 A HN 1.401 nan 8.150 nan 0.000 0.505 625 H N -0.445 118.742 119.070 0.194 0.000 2.948 625 H HA 0.853 5.327 4.556 -0.135 0.000 0.315 625 H C -0.995 174.209 175.328 -0.207 0.000 1.360 625 H CA -0.909 55.172 56.048 0.055 0.000 1.125 625 H CB 1.289 31.101 29.762 0.083 0.000 1.844 625 H HN 0.620 nan 8.280 nan 0.000 0.529 626 K N 0.717 120.818 120.400 -0.498 0.000 2.557 626 K HA 0.486 4.725 4.320 -0.135 0.000 0.261 626 K C -0.053 176.289 176.600 -0.431 0.000 0.932 626 K CA 0.114 56.007 56.287 -0.657 0.000 0.829 626 K CB 1.954 33.558 32.500 -1.494 0.000 1.358 626 K HN 1.426 nan 8.250 nan 0.000 0.430 627 G N 1.303 109.977 108.800 -0.209 0.000 2.553 627 G HA2 0.086 3.964 3.960 -0.135 0.000 0.242 627 G HA3 0.086 3.964 3.960 -0.135 0.000 0.242 627 G C 0.591 175.581 174.900 0.150 0.000 1.277 627 G CA 0.343 45.387 45.100 -0.093 0.000 0.910 627 G HN 1.845 nan 8.290 nan 0.000 0.576 628 G N -1.093 107.781 108.800 0.124 0.000 2.141 628 G HA2 -0.101 3.777 3.960 -0.135 0.000 0.242 628 G HA3 -0.101 3.777 3.960 -0.135 0.000 0.242 628 G C 0.421 175.469 174.900 0.247 0.000 0.982 628 G CA 1.355 46.605 45.100 0.250 0.000 0.662 628 G HN 1.503 nan 8.290 nan 0.000 0.527 629 K N 0.439 120.913 120.400 0.123 0.000 2.511 629 K HA 0.365 4.604 4.320 -0.135 0.000 0.280 629 K C 1.580 178.340 176.600 0.265 0.000 1.008 629 K CA 1.497 57.867 56.287 0.138 0.000 1.050 629 K CB -0.315 32.229 32.500 0.073 0.000 0.889 629 K HN 1.565 nan 8.250 nan 0.000 0.484 630 G N 2.019 110.934 108.800 0.192 0.000 2.141 630 G HA2 -0.249 3.630 3.960 -0.135 0.000 0.231 630 G HA3 -0.249 3.630 3.960 -0.135 0.000 0.231 630 G C -0.286 174.680 174.900 0.110 0.000 0.984 630 G CA 0.270 45.484 45.100 0.190 0.000 0.660 630 G HN 0.991 nan 8.290 nan 0.000 0.525 631 S N -1.641 114.081 115.700 0.038 0.000 2.671 631 S HA 0.804 5.193 4.470 -0.135 0.000 0.277 631 S C -0.939 173.562 174.600 -0.165 0.000 1.165 631 S CA -0.867 57.197 58.200 -0.226 0.000 0.822 631 S CB 2.149 65.076 63.200 -0.456 0.000 1.150 631 S HN 0.382 nan 8.310 nan 0.000 0.479 632 K N 0.827 121.081 120.400 -0.243 0.000 2.244 632 K HA 0.745 4.984 4.320 -0.135 0.000 0.260 632 K C -1.447 174.878 176.600 -0.458 0.000 0.951 632 K CA -0.799 55.297 56.287 -0.317 0.000 0.826 632 K CB 2.026 34.384 32.500 -0.237 0.000 1.108 632 K HN 0.487 nan 8.250 nan 0.000 0.433 633 V N 3.396 122.899 119.914 -0.686 0.000 2.680 633 V HA 0.489 4.528 4.120 -0.135 0.000 0.309 633 V C -1.219 174.371 176.094 -0.840 0.000 1.052 633 V CA -0.954 60.860 62.300 -0.810 0.000 0.908 633 V CB 1.108 32.258 31.823 -1.121 0.000 1.001 633 V HN 0.641 nan 8.190 nan 0.000 0.431 634 Y N 2.675 122.745 120.300 -0.384 0.000 2.545 634 Y HA 0.746 5.215 4.550 -0.135 0.000 0.348 634 Y C -0.143 175.532 175.900 -0.375 0.000 1.002 634 Y CA -0.974 56.983 58.100 -0.238 0.000 1.039 634 Y CB 2.245 40.731 38.460 0.044 0.000 1.271 634 Y HN 0.585 nan 8.280 nan 0.000 0.467 635 M N 2.385 121.829 119.600 -0.259 0.000 2.268 635 M HA 0.820 5.219 4.480 -0.135 0.000 0.344 635 M C -1.115 174.721 176.300 -0.773 0.000 1.106 635 M CA -0.323 54.694 55.300 -0.471 0.000 1.010 635 M CB 1.247 33.623 32.600 -0.372 0.000 1.649 635 M HN 0.731 nan 8.290 nan 0.000 0.443 636 A N 3.778 125.956 122.820 -1.070 0.000 2.454 636 A HA 0.906 5.144 4.320 -0.135 0.000 0.302 636 A C -1.832 175.098 177.584 -1.091 0.000 1.079 636 A CA -0.529 50.712 52.037 -1.327 0.000 0.731 636 A CB 1.005 18.775 19.000 -2.050 0.000 1.299 636 A HN 0.699 nan 8.150 nan 0.000 0.413 637 F N 0.318 120.185 119.950 -0.137 0.000 2.532 637 F HA 0.660 5.105 4.527 -0.135 0.000 0.321 637 F C 0.742 176.454 175.800 -0.147 0.000 1.089 637 F CA -0.609 57.392 58.000 0.002 0.000 0.926 637 F CB 2.418 41.396 39.000 -0.036 0.000 1.168 637 F HN 0.458 nan 8.300 nan 0.000 0.459 638 S N 0.121 115.671 115.700 -0.249 0.000 2.480 638 S HA 0.426 4.815 4.470 -0.135 0.000 0.286 638 S C 0.476 175.075 174.600 -0.001 0.000 1.180 638 S CA -0.242 57.660 58.200 -0.497 0.000 1.075 638 S CB 0.615 63.320 63.200 -0.826 0.000 0.996 638 S HN 0.800 nan 8.310 nan 0.000 0.487 639 T N 0.457 115.035 114.554 0.040 0.000 3.176 639 T HA 0.288 4.557 4.350 -0.135 0.000 0.263 639 T C 0.419 175.254 174.700 0.225 0.000 1.021 639 T CA -0.075 62.133 62.100 0.182 0.000 0.905 639 T CB -0.518 68.416 68.868 0.110 0.000 1.057 639 T HN 0.685 nan 8.240 nan 0.000 0.558 640 T N -1.309 113.283 114.554 0.062 0.000 2.893 640 T HA 0.556 4.825 4.350 -0.135 0.000 0.291 640 T C -2.472 171.854 174.700 -0.623 0.000 1.028 640 T CA -2.030 59.937 62.100 -0.223 0.000 0.995 640 T CB 2.311 71.078 68.868 -0.168 0.000 1.051 640 T HN -0.286 nan 8.240 nan 0.000 0.470 641 P HA -0.031 nan 4.420 nan 0.000 0.222 641 P C 0.798 177.656 177.300 -0.736 0.000 1.147 641 P CA 0.997 63.465 63.100 -1.054 0.000 0.790 641 P CB -0.046 31.211 31.700 -0.737 0.000 0.780 642 D N -2.543 117.528 120.400 -0.547 0.000 2.325 642 D HA -0.121 4.438 4.640 -0.135 0.000 0.225 642 D C -0.220 175.850 176.300 -0.383 0.000 1.096 642 D CA -0.756 52.865 54.000 -0.631 0.000 0.844 642 D CB -0.930 39.612 40.800 -0.429 0.000 0.925 642 D HN 0.083 nan 8.370 nan 0.000 0.513 643 Y N -0.655 119.547 120.300 -0.163 0.000 3.790 643 Y HA -0.229 4.240 4.550 -0.135 0.000 0.226 643 Y C -0.088 175.668 175.900 -0.239 0.000 1.257 643 Y CA -0.379 57.623 58.100 -0.163 0.000 1.765 643 Y CB -2.454 36.055 38.460 0.081 0.000 1.552 643 Y HN 0.045 nan 8.280 nan 0.000 0.650 644 K N 0.509 120.840 120.400 -0.115 0.000 2.218 644 K HA 0.435 4.674 4.320 -0.135 0.000 0.276 644 K C 0.147 176.616 176.600 -0.218 0.000 1.022 644 K CA -0.439 55.822 56.287 -0.044 0.000 0.946 644 K CB 0.255 32.748 32.500 -0.011 0.000 1.000 644 K HN 0.180 nan 8.250 nan 0.000 0.468 645 F N 1.670 121.655 119.950 0.059 0.000 2.942 645 F HA 0.090 4.536 4.527 -0.135 0.000 0.324 645 F C 0.546 176.492 175.800 0.243 0.000 1.265 645 F CA -0.610 57.437 58.000 0.078 0.000 1.255 645 F CB 0.277 39.254 39.000 -0.038 0.000 1.048 645 F HN 0.441 nan 8.300 nan 0.000 0.512 646 D N -2.231 118.317 120.400 0.246 0.000 2.340 646 D HA -0.022 4.537 4.640 -0.135 0.000 0.217 646 D C 0.099 176.499 176.300 0.167 0.000 1.081 646 D CA 0.133 54.241 54.000 0.179 0.000 0.842 646 D CB -0.090 40.761 40.800 0.085 0.000 0.934 646 D HN 0.071 nan 8.370 nan 0.000 0.511 647 D N 0.586 121.126 120.400 0.234 0.000 2.396 647 D HA 0.370 4.929 4.640 -0.135 0.000 0.225 647 D C 1.118 177.583 176.300 0.274 0.000 1.121 647 D CA -0.509 53.602 54.000 0.186 0.000 0.853 647 D CB 1.507 42.392 40.800 0.143 0.000 1.043 647 D HN 0.001 nan 8.370 nan 0.000 0.500 648 A N 3.993 126.904 122.820 0.152 0.000 2.024 648 A HA -0.166 4.073 4.320 -0.135 0.000 0.220 648 A C 1.500 179.192 177.584 0.181 0.000 1.164 648 A CA 1.090 53.195 52.037 0.113 0.000 0.643 648 A CB -0.019 18.981 19.000 -0.000 0.000 0.806 648 A HN 0.549 nan 8.150 nan 0.000 0.451 649 D N -0.561 119.938 120.400 0.165 0.000 2.349 649 D HA 0.201 4.760 4.640 -0.135 0.000 0.224 649 D C 1.221 177.640 176.300 0.199 0.000 1.029 649 D CA 0.952 55.044 54.000 0.153 0.000 0.879 649 D CB 0.171 41.035 40.800 0.107 0.000 0.906 649 D HN 0.445 nan 8.370 nan 0.000 0.528 650 A N -0.311 122.668 122.820 0.264 0.000 2.535 650 A HA 0.239 4.478 4.320 -0.135 0.000 0.273 650 A C -0.485 177.159 177.584 0.101 0.000 1.267 650 A CA -0.528 51.667 52.037 0.263 0.000 0.940 650 A CB -0.010 19.121 19.000 0.218 0.000 1.101 650 A HN 0.012 nan 8.150 nan 0.000 0.521 651 W N 0.689 122.005 121.300 0.026 0.000 2.587 651 W HA 0.589 5.168 4.660 -0.135 0.000 0.324 651 W C -0.374 176.106 176.519 -0.065 0.000 1.040 651 W CA -0.523 56.773 57.345 -0.082 0.000 1.222 651 W CB 1.478 30.846 29.460 -0.153 0.000 1.381 651 W HN -0.157 nan 8.180 nan 0.000 0.483 652 K N 2.698 123.112 120.400 0.023 0.000 2.463 652 K HA 0.229 4.468 4.320 -0.135 0.000 0.255 652 K C -0.750 175.794 176.600 -0.092 0.000 0.942 652 K CA -1.005 55.172 56.287 -0.184 0.000 0.814 652 K CB 2.274 34.311 32.500 -0.770 0.000 1.122 652 K HN 0.591 nan 8.250 nan 0.000 0.425 653 E N 3.875 124.115 120.200 0.067 0.000 2.316 653 E HA 0.175 4.444 4.350 -0.135 0.000 0.275 653 E C -0.523 176.045 176.600 -0.052 0.000 1.029 653 E CA -0.411 55.945 56.400 -0.073 0.000 0.871 653 E CB 0.656 30.317 29.700 -0.065 0.000 1.022 653 E HN 0.378 nan 8.360 nan 0.000 0.418 654 L N 3.566 124.664 121.223 -0.210 0.000 2.349 654 L HA 0.201 4.460 4.340 -0.135 0.000 0.275 654 L C 0.290 177.145 176.870 -0.024 0.000 1.115 654 L CA -0.368 54.425 54.840 -0.078 0.000 0.820 654 L CB 1.211 43.018 42.059 -0.419 0.000 1.135 654 L HN 0.529 nan 8.230 nan 0.000 0.445 655 T N 4.736 119.387 114.554 0.161 0.000 2.747 655 T HA 0.406 4.675 4.350 -0.135 0.000 0.301 655 T C 0.179 175.019 174.700 0.233 0.000 0.952 655 T CA -0.401 61.784 62.100 0.142 0.000 0.983 655 T CB 0.028 68.970 68.868 0.123 0.000 0.930 655 T HN 0.265 nan 8.240 nan 0.000 0.494 656 L N 3.493 124.805 121.223 0.147 0.000 2.371 656 L HA 0.630 4.889 4.340 -0.135 0.000 0.272 656 L C 0.792 177.741 176.870 0.132 0.000 1.124 656 L CA -0.432 54.526 54.840 0.196 0.000 0.816 656 L CB 0.934 43.063 42.059 0.118 0.000 1.129 656 L HN 0.703 nan 8.230 nan 0.000 0.448 657 S N -0.537 115.233 115.700 0.116 0.000 2.671 657 S HA 0.330 4.719 4.470 -0.135 0.000 0.277 657 S C -0.155 174.440 174.600 -0.008 0.000 1.165 657 S CA -0.831 57.394 58.200 0.042 0.000 0.822 657 S CB 1.776 64.991 63.200 0.025 0.000 1.150 657 S HN 0.544 nan 8.310 nan 0.000 0.479 658 D N 0.993 121.376 120.400 -0.027 0.000 2.348 658 D HA 0.160 4.719 4.640 -0.135 0.000 0.216 658 D C -0.068 176.157 176.300 -0.125 0.000 0.970 658 D CA 0.849 54.808 54.000 -0.069 0.000 0.889 658 D CB -0.231 40.546 40.800 -0.039 0.000 0.912 658 D HN 0.418 nan 8.370 nan 0.000 0.524 659 N N -0.267 118.374 118.700 -0.098 0.000 2.459 659 N HA 0.136 4.795 4.740 -0.135 0.000 0.288 659 N C -0.374 175.058 175.510 -0.130 0.000 1.186 659 N CA -0.592 52.405 53.050 -0.087 0.000 0.917 659 N CB 0.471 38.971 38.487 0.021 0.000 1.219 659 N HN -0.026 nan 8.380 nan 0.000 0.525 660 W N 1.077 122.381 121.300 0.007 0.000 2.295 660 W HA 0.075 4.654 4.660 -0.135 0.000 0.335 660 W C 1.021 177.503 176.519 -0.062 0.000 1.351 660 W CA 0.075 57.413 57.345 -0.012 0.000 1.273 660 W CB 0.176 29.745 29.460 0.182 0.000 1.214 660 W HN 0.347 nan 8.180 nan 0.000 0.563 661 T N 0.792 115.355 114.554 0.015 0.000 2.906 661 T HA 0.440 4.709 4.350 -0.135 0.000 0.295 661 T C -1.087 173.471 174.700 -0.236 0.000 1.061 661 T CA -1.148 60.889 62.100 -0.104 0.000 1.000 661 T CB 1.924 70.690 68.868 -0.171 0.000 1.103 661 T HN 0.243 nan 8.240 nan 0.000 0.486 662 N N 0.993 119.613 118.700 -0.134 0.000 2.491 662 N HA 0.332 4.991 4.740 -0.135 0.000 0.274 662 N C -1.234 174.245 175.510 -0.052 0.000 1.023 662 N CA -0.455 52.514 53.050 -0.136 0.000 0.902 662 N CB 1.568 39.998 38.487 -0.094 0.000 1.267 662 N HN 0.726 nan 8.380 nan 0.000 0.503 663 E N 1.088 121.289 120.200 0.003 0.000 2.195 663 E HA 0.268 4.537 4.350 -0.135 0.000 0.271 663 E C -0.955 175.586 176.600 -0.099 0.000 0.923 663 E CA -0.677 55.679 56.400 -0.072 0.000 0.790 663 E CB 2.369 32.055 29.700 -0.024 0.000 1.155 663 E HN 0.478 nan 8.360 nan 0.000 0.402 664 E N 2.499 122.547 120.200 -0.253 0.000 2.183 664 E HA 0.398 4.667 4.350 -0.135 0.000 0.271 664 E C -1.508 174.872 176.600 -0.367 0.000 0.919 664 E CA -0.529 55.779 56.400 -0.154 0.000 0.781 664 E CB 0.861 30.507 29.700 -0.090 0.000 1.140 664 E HN 0.262 nan 8.360 nan 0.000 0.402 665 F N 1.931 121.919 119.950 0.064 0.000 2.532 665 F HA 0.234 4.680 4.527 -0.135 0.000 0.321 665 F C 0.132 175.961 175.800 0.049 0.000 1.089 665 F CA -1.097 56.946 58.000 0.070 0.000 0.926 665 F CB 1.526 40.592 39.000 0.111 0.000 1.168 665 F HN 0.334 nan 8.300 nan 0.000 0.459 666 D N 2.951 123.477 120.400 0.211 0.000 2.317 666 D HA 0.202 4.761 4.640 -0.135 0.000 0.252 666 D C 0.242 176.618 176.300 0.127 0.000 1.174 666 D CA 0.194 54.270 54.000 0.126 0.000 0.866 666 D CB 1.021 41.874 40.800 0.088 0.000 1.127 666 D HN 0.557 nan 8.370 nan 0.000 0.467 667 L N 3.028 124.295 121.223 0.073 0.000 2.700 667 L HA 0.020 4.279 4.340 -0.135 0.000 0.234 667 L C 2.110 178.992 176.870 0.021 0.000 1.156 667 L CA -0.083 54.776 54.840 0.031 0.000 0.946 667 L CB -0.111 41.917 42.059 -0.052 0.000 1.216 667 L HN 0.370 nan 8.230 nan 0.000 0.493 668 S N -0.655 115.066 115.700 0.034 0.000 2.419 668 S HA -0.205 4.184 4.470 -0.135 0.000 0.235 668 S C 2.161 176.778 174.600 0.028 0.000 1.019 668 S CA 1.327 59.543 58.200 0.026 0.000 0.982 668 S CB -0.426 62.792 63.200 0.030 0.000 0.789 668 S HN 0.570 nan 8.310 nan 0.000 0.490 669 S N 1.549 117.274 115.700 0.040 0.000 2.469 669 S HA 0.125 4.514 4.470 -0.135 0.000 0.238 669 S C 1.494 176.116 174.600 0.037 0.000 0.998 669 S CA 0.649 58.875 58.200 0.042 0.000 0.957 669 S CB -0.712 62.523 63.200 0.057 0.000 0.764 669 S HN 0.585 nan 8.310 nan 0.000 0.514 670 L N 1.229 122.469 121.223 0.028 0.000 2.607 670 L HA 0.406 4.665 4.340 -0.135 0.000 0.228 670 L C 1.227 178.099 176.870 0.003 0.000 1.123 670 L CA -0.207 54.643 54.840 0.018 0.000 0.890 670 L CB -0.481 41.580 42.059 0.002 0.000 1.103 670 L HN 0.324 nan 8.230 nan 0.000 0.468 671 A N 0.244 123.066 122.820 0.004 0.000 2.587 671 A HA 0.307 4.546 4.320 -0.135 0.000 0.235 671 A C 1.508 179.093 177.584 0.002 0.000 1.044 671 A CA 0.996 53.032 52.037 -0.001 0.000 0.754 671 A CB -0.277 18.725 19.000 0.005 0.000 0.968 671 A HN 0.632 nan 8.150 nan 0.000 0.509 672 G N 1.800 110.598 108.800 -0.004 0.000 2.253 672 G HA2 -0.244 3.635 3.960 -0.135 0.000 0.251 672 G HA3 -0.244 3.635 3.960 -0.135 0.000 0.251 672 G C 0.436 175.338 174.900 0.004 0.000 0.998 672 G CA 0.819 45.919 45.100 0.001 0.000 0.621 672 G HN 0.892 nan 8.290 nan 0.000 0.524 673 K N 0.315 120.717 120.400 0.003 0.000 2.127 673 K HA 0.633 4.872 4.320 -0.135 0.000 0.240 673 K C -0.281 176.305 176.600 -0.023 0.000 1.024 673 K CA 0.033 56.327 56.287 0.013 0.000 0.918 673 K CB 0.778 33.294 32.500 0.026 0.000 1.108 673 K HN 0.090 nan 8.250 nan 0.000 0.485 674 T N 1.096 115.638 114.554 -0.020 0.000 2.824 674 T HA 0.409 4.678 4.350 -0.135 0.000 0.282 674 T C -0.168 174.408 174.700 -0.207 0.000 0.993 674 T CA -0.655 61.342 62.100 -0.172 0.000 0.967 674 T CB 0.661 69.368 68.868 -0.270 0.000 0.960 674 T HN 0.303 nan 8.240 nan 0.000 0.441 675 I N 3.311 123.731 120.570 -0.251 0.000 2.352 675 I HA 0.216 4.305 4.170 -0.135 0.000 0.290 675 I C 0.096 176.069 176.117 -0.241 0.000 1.036 675 I CA -0.239 60.978 61.300 -0.138 0.000 1.336 675 I CB 0.881 38.806 38.000 -0.125 0.000 1.407 675 I HN 0.788 nan 8.210 nan 0.000 0.497 676 Y N 4.860 125.218 120.300 0.097 0.000 2.462 676 Y HA 0.513 4.982 4.550 -0.136 0.000 0.253 676 Y C 0.924 177.019 175.900 0.325 0.000 1.095 676 Y CA -0.059 58.158 58.100 0.196 0.000 1.283 676 Y CB 0.584 39.160 38.460 0.194 0.000 1.138 676 Y HN 0.620 nan 8.280 nan 0.000 0.522 677 A N -0.530 122.512 122.820 0.370 0.000 2.609 677 A HA 0.755 4.994 4.320 -0.135 0.000 0.291 677 A C -1.895 175.936 177.584 0.411 0.000 1.096 677 A CA -0.611 51.646 52.037 0.367 0.000 0.684 677 A CB 1.072 20.288 19.000 0.360 0.000 1.282 677 A HN -0.198 nan 8.150 nan 0.000 0.412 678 V N 1.560 121.737 119.914 0.438 0.000 2.638 678 V HA 0.660 4.699 4.120 -0.135 0.000 0.306 678 V C -0.295 175.930 176.094 0.218 0.000 1.052 678 V CA -0.506 62.004 62.300 0.350 0.000 0.885 678 V CB 1.670 33.746 31.823 0.423 0.000 0.999 678 V HN 1.119 nan 8.190 nan 0.000 0.424 679 K N 4.462 124.808 120.400 -0.090 0.000 2.482 679 K HA 0.832 5.071 4.320 -0.135 0.000 0.257 679 K C -1.743 174.655 176.600 -0.337 0.000 0.969 679 K CA -0.955 55.175 56.287 -0.260 0.000 0.842 679 K CB 2.549 34.657 32.500 -0.653 0.000 1.359 679 K HN 0.467 nan 8.250 nan 0.000 0.441 680 L N 1.675 122.735 121.223 -0.271 0.000 2.343 680 L HA 0.564 4.823 4.340 -0.135 0.000 0.275 680 L C -0.970 175.720 176.870 -0.300 0.000 1.056 680 L CA -0.998 53.618 54.840 -0.374 0.000 0.804 680 L CB 1.019 42.795 42.059 -0.471 0.000 1.203 680 L HN 0.617 nan 8.230 nan 0.000 0.440 681 F N 2.129 121.776 119.950 -0.506 0.000 2.547 681 F HA 0.572 5.018 4.527 -0.135 0.000 0.316 681 F C -1.226 174.363 175.800 -0.351 0.000 1.121 681 F CA -0.659 57.195 58.000 -0.243 0.000 0.911 681 F CB 1.383 40.385 39.000 0.002 0.000 1.179 681 F HN 0.090 nan 8.300 nan 0.000 0.443 682 F N 3.500 123.090 119.950 -0.601 0.000 2.482 682 F HA 0.495 4.941 4.527 -0.135 0.000 0.331 682 F C -0.479 174.981 175.800 -0.567 0.000 1.115 682 F CA -0.678 57.030 58.000 -0.487 0.000 0.955 682 F CB 1.890 40.653 39.000 -0.394 0.000 1.136 682 F HN 0.347 nan 8.300 nan 0.000 0.452 683 E N 1.911 121.985 120.200 -0.210 0.000 2.176 683 E HA 0.390 4.659 4.350 -0.135 0.000 0.267 683 E C -1.505 174.884 176.600 -0.351 0.000 0.893 683 E CA -0.916 55.391 56.400 -0.156 0.000 0.761 683 E CB 1.574 31.309 29.700 0.058 0.000 1.133 683 E HN 0.556 nan 8.360 nan 0.000 0.409 684 H N 1.355 120.344 119.070 -0.136 0.000 2.505 684 H HA 0.181 4.656 4.556 -0.135 0.000 0.338 684 H C 0.209 175.485 175.328 -0.085 0.000 1.057 684 H CA -0.582 55.380 56.048 -0.143 0.000 1.202 684 H CB 1.446 31.071 29.762 -0.229 0.000 1.466 684 H HN 0.441 nan 8.280 nan 0.000 0.499 685 E N 1.860 122.083 120.200 0.038 0.000 2.385 685 E HA 0.167 4.435 4.350 -0.135 0.000 0.194 685 E C 0.895 177.506 176.600 0.018 0.000 1.013 685 E CA 0.378 56.791 56.400 0.020 0.000 0.866 685 E CB 0.772 30.479 29.700 0.011 0.000 0.832 685 E HN 0.839 nan 8.360 nan 0.000 0.500 686 G N -0.153 108.663 108.800 0.026 0.000 2.634 686 G HA2 0.512 4.391 3.960 -0.135 0.000 0.309 686 G HA3 0.512 4.391 3.960 -0.135 0.000 0.309 686 G C -1.248 173.648 174.900 -0.008 0.000 1.299 686 G CA -0.273 44.830 45.100 0.005 0.000 0.798 686 G HN 0.111 nan 8.290 nan 0.000 0.490 687 A N -1.046 121.762 122.820 -0.020 0.000 2.498 687 A HA 0.531 4.770 4.320 -0.135 0.000 0.239 687 A C -0.197 177.379 177.584 -0.014 0.000 1.068 687 A CA 0.204 52.219 52.037 -0.037 0.000 0.766 687 A CB 0.297 19.280 19.000 -0.029 0.000 1.003 687 A HN 1.458 nan 8.150 nan 0.000 0.497 688 V N 3.428 123.322 119.914 -0.034 0.000 2.509 688 V HA 0.224 4.263 4.120 -0.135 0.000 0.289 688 V C -0.131 175.980 176.094 0.028 0.000 1.026 688 V CA -0.896 61.423 62.300 0.032 0.000 0.872 688 V CB 1.382 33.274 31.823 0.115 0.000 1.017 688 V HN 0.987 nan 8.190 nan 0.000 0.436 689 K N 3.529 123.949 120.400 0.034 0.000 2.412 689 K HA 0.158 4.397 4.320 -0.135 0.000 0.281 689 K C 0.491 177.123 176.600 0.053 0.000 1.027 689 K CA 0.601 56.904 56.287 0.027 0.000 0.989 689 K CB 0.024 32.535 32.500 0.019 0.000 0.935 689 K HN 0.703 nan 8.250 nan 0.000 0.475 690 D N 2.858 123.283 120.400 0.042 0.000 2.704 690 D HA -0.303 4.256 4.640 -0.135 0.000 0.232 690 D C -0.798 175.541 176.300 0.065 0.000 1.183 690 D CA 0.678 54.701 54.000 0.039 0.000 0.647 690 D CB -1.061 39.745 40.800 0.011 0.000 1.013 690 D HN 0.533 nan 8.370 nan 0.000 0.415 691 Y N 0.977 121.270 120.300 -0.012 0.000 2.712 691 Y HA 0.125 4.594 4.550 -0.135 0.000 0.333 691 Y C 0.533 176.458 175.900 0.041 0.000 1.225 691 Y CA 0.628 58.747 58.100 0.031 0.000 1.499 691 Y CB 0.577 39.049 38.460 0.021 0.000 1.288 691 Y HN 0.210 nan 8.280 nan 0.000 0.575 692 Q N 6.291 125.650 119.800 -0.735 0.000 2.320 692 Q HA 0.404 4.663 4.340 -0.135 0.000 0.272 692 Q C -2.374 173.321 176.000 -0.509 0.000 1.023 692 Q CA -0.817 54.682 55.803 -0.507 0.000 0.855 692 Q CB 1.629 30.225 28.738 -0.237 0.000 1.367 692 Q HN 0.691 nan 8.270 nan 0.000 0.406 693 F N 3.225 122.973 119.950 -0.338 0.000 2.556 693 F HA 0.565 5.010 4.527 -0.135 0.000 0.314 693 F C -1.450 174.416 175.800 0.110 0.000 1.106 693 F CA -0.486 57.480 58.000 -0.056 0.000 0.911 693 F CB 1.731 40.884 39.000 0.255 0.000 1.190 693 F HN 0.522 nan 8.300 nan 0.000 0.448 694 N N 5.616 123.836 118.700 -0.800 0.000 2.342 694 N HA 0.435 5.094 4.740 -0.135 0.000 0.293 694 N C -1.913 173.201 175.510 -0.659 0.000 1.026 694 N CA -0.692 52.028 53.050 -0.550 0.000 0.857 694 N CB 2.577 40.802 38.487 -0.436 0.000 1.256 694 N HN 0.504 nan 8.380 nan 0.000 0.484 695 L N 1.726 122.908 121.223 -0.067 0.000 2.272 695 L HA 0.513 4.772 4.340 -0.135 0.000 0.289 695 L C 0.918 178.045 176.870 0.428 0.000 1.032 695 L CA 0.159 55.141 54.840 0.236 0.000 0.810 695 L CB 1.240 43.556 42.059 0.429 0.000 1.205 695 L HN 0.732 nan 8.230 nan 0.000 0.422 696 G N 3.476 112.634 108.800 0.597 0.000 2.748 696 G HA2 0.154 4.033 3.960 -0.135 0.000 0.204 696 G HA3 0.154 4.033 3.960 -0.135 0.000 0.204 696 G C 0.069 175.186 174.900 0.362 0.000 1.095 696 G CA 0.103 45.483 45.100 0.467 0.000 0.775 696 G HN 0.536 nan 8.290 nan 0.000 0.531 697 Q N -0.645 119.329 119.800 0.290 0.000 2.438 697 Q HA 0.547 4.806 4.340 -0.135 0.000 0.272 697 Q C -2.498 173.557 176.000 0.091 0.000 0.994 697 Q CA -0.783 55.024 55.803 0.007 0.000 0.887 697 Q CB 2.330 31.064 28.738 -0.007 0.000 1.432 697 Q HN 0.134 nan 8.270 nan 0.000 0.392 698 L N 1.953 123.150 121.223 -0.044 0.000 2.439 698 L HA 0.739 4.998 4.340 -0.135 0.000 0.270 698 L C -1.779 175.046 176.870 -0.075 0.000 0.972 698 L CA 0.303 55.186 54.840 0.070 0.000 0.836 698 L CB 2.487 44.677 42.059 0.218 0.000 1.255 698 L HN 0.616 nan 8.230 nan 0.000 0.404 699 T N 6.273 120.830 114.554 0.006 0.000 2.881 699 T HA 0.663 4.932 4.350 -0.135 0.000 0.290 699 T C -0.588 174.132 174.700 0.035 0.000 1.000 699 T CA -0.140 61.933 62.100 -0.045 0.000 0.978 699 T CB 1.273 70.109 68.868 -0.054 0.000 0.997 699 T HN 0.464 nan 8.240 nan 0.000 0.443 700 I N 2.567 123.157 120.570 0.034 0.000 2.410 700 I HA 0.656 4.745 4.170 -0.135 0.000 0.286 700 I C -0.146 175.969 176.117 -0.004 0.000 1.009 700 I CA -0.359 60.941 61.300 0.001 0.000 1.111 700 I CB 1.695 39.672 38.000 -0.038 0.000 1.262 700 I HN 0.580 nan 8.210 nan 0.000 0.443 701 S N 3.356 119.048 115.700 -0.014 0.000 2.552 701 S HA 0.257 4.646 4.470 -0.135 0.000 0.272 701 S C -0.677 173.918 174.600 -0.008 0.000 1.150 701 S CA -0.719 57.472 58.200 -0.014 0.000 0.849 701 S CB 1.378 64.567 63.200 -0.019 0.000 1.113 701 S HN 0.722 nan 8.310 nan 0.000 0.458 702 D N 1.668 122.058 120.400 -0.017 0.000 2.325 702 D HA 0.157 4.715 4.640 -0.135 0.000 0.225 702 D C 0.061 176.345 176.300 -0.027 0.000 1.096 702 D CA -0.013 53.980 54.000 -0.012 0.000 0.844 702 D CB -0.329 40.459 40.800 -0.020 0.000 0.925 702 D HN 0.253 nan 8.370 nan 0.000 0.513 703 N N 0.652 119.331 118.700 -0.035 0.000 2.442 703 N HA 0.086 4.745 4.740 -0.135 0.000 0.274 703 N C -0.308 175.175 175.510 -0.045 0.000 1.002 703 N CA -0.528 52.472 53.050 -0.083 0.000 0.910 703 N CB 0.890 39.328 38.487 -0.083 0.000 1.244 703 N HN 0.192 nan 8.380 nan 0.000 0.492 704 H N 0.942 119.993 119.070 -0.030 0.000 2.652 704 H HA 0.345 4.820 4.556 -0.135 0.000 0.274 704 H C -0.401 174.904 175.328 -0.037 0.000 1.021 704 H CA -0.174 55.856 56.048 -0.031 0.000 1.187 704 H CB 0.047 29.796 29.762 -0.022 0.000 1.505 704 H HN 0.392 nan 8.280 nan 0.000 0.530 705 Q N 1.423 121.108 119.800 -0.191 0.000 2.327 705 Q HA 0.097 4.356 4.340 -0.135 0.000 0.254 705 Q C -0.346 175.621 176.000 -0.055 0.000 0.952 705 Q CA -0.240 55.492 55.803 -0.119 0.000 0.884 705 Q CB 1.320 29.950 28.738 -0.180 0.000 1.224 705 Q HN 0.546 nan 8.270 nan 0.000 0.422 706 E N 3.773 123.952 120.200 -0.035 0.000 2.415 706 E HA 0.025 4.294 4.350 -0.135 0.000 0.263 706 E C -2.060 174.495 176.600 -0.075 0.000 0.995 706 E CA -1.337 55.028 56.400 -0.059 0.000 0.915 706 E CB 0.091 29.756 29.700 -0.059 0.000 0.951 706 E HN 0.307 nan 8.360 nan 0.000 0.449 707 P HA -0.070 nan 4.420 nan 0.000 0.270 707 P C -0.388 176.869 177.300 -0.071 0.000 1.223 707 P CA -0.092 62.958 63.100 -0.084 0.000 0.785 707 P CB 0.549 32.184 31.700 -0.108 0.000 0.923 708 Q N 0.375 120.146 119.800 -0.049 0.000 2.395 708 Q HA 0.064 4.323 4.340 -0.135 0.000 0.271 708 Q C 0.528 176.500 176.000 -0.047 0.000 1.026 708 Q CA 0.455 56.234 55.803 -0.041 0.000 0.900 708 Q CB 0.352 29.078 28.738 -0.021 0.000 1.266 708 Q HN 0.407 nan 8.270 nan 0.000 0.430 709 S N 2.791 118.452 115.700 -0.065 0.000 2.560 709 S HA 0.154 4.543 4.470 -0.135 0.000 0.284 709 S C -2.146 172.412 174.600 -0.070 0.000 1.327 709 S CA -1.074 57.069 58.200 -0.096 0.000 1.055 709 S CB 0.259 63.392 63.200 -0.113 0.000 0.868 709 S HN 0.267 nan 8.310 nan 0.000 0.506 710 P HA 0.145 nan 4.420 nan 0.000 0.267 710 P C -0.466 176.802 177.300 -0.054 0.000 1.201 710 P CA -0.086 62.950 63.100 -0.106 0.000 0.775 710 P CB 0.382 31.824 31.700 -0.430 0.000 0.854 711 T N -3.089 111.491 114.554 0.043 0.000 2.907 711 T HA 0.480 4.749 4.350 -0.135 0.000 0.290 711 T C -0.248 174.536 174.700 0.140 0.000 1.066 711 T CA -0.783 61.359 62.100 0.069 0.000 1.012 711 T CB 0.539 69.437 68.868 0.050 0.000 1.184 711 T HN 0.239 nan 8.240 nan 0.000 0.522 712 S N -0.145 115.631 115.700 0.126 0.000 3.559 712 S HA -0.166 4.223 4.470 -0.135 0.000 0.369 712 S C -0.407 174.328 174.600 0.226 0.000 0.987 712 S CA 0.142 58.420 58.200 0.131 0.000 1.187 712 S CB -2.039 61.212 63.200 0.086 0.000 0.914 712 S HN 0.786 nan 8.310 nan 0.000 0.480 713 F N 3.018 123.009 119.950 0.067 0.000 2.424 713 F HA 0.602 5.048 4.527 -0.135 0.000 0.356 713 F C 0.488 176.327 175.800 0.065 0.000 1.110 713 F CA -0.280 57.777 58.000 0.095 0.000 1.161 713 F CB 0.893 39.902 39.000 0.016 0.000 1.115 713 F HN 0.323 nan 8.300 nan 0.000 0.507 714 S N 4.270 119.843 115.700 -0.212 0.000 2.596 714 S HA 0.675 5.064 4.470 -0.135 0.000 0.270 714 S C -1.573 172.846 174.600 -0.300 0.000 1.155 714 S CA -1.048 56.956 58.200 -0.327 0.000 0.827 714 S CB 1.221 64.344 63.200 -0.127 0.000 1.130 714 S HN 0.416 nan 8.310 nan 0.000 0.467 715 V N 3.116 122.884 119.914 -0.245 0.000 2.427 715 V HA 0.219 4.258 4.120 -0.135 0.000 0.268 715 V C 1.447 177.493 176.094 -0.079 0.000 1.046 715 V CA 0.169 62.398 62.300 -0.118 0.000 0.970 715 V CB 0.556 32.334 31.823 -0.075 0.000 1.001 715 V HN 1.001 nan 8.190 nan 0.000 0.476 716 V N 2.136 122.031 119.914 -0.031 0.000 3.307 716 V HA 0.352 4.390 4.120 -0.135 0.000 0.253 716 V C 0.592 176.677 176.094 -0.015 0.000 1.149 716 V CA 0.621 62.907 62.300 -0.024 0.000 1.112 716 V CB -0.539 31.280 31.823 -0.007 0.000 0.777 716 V HN 0.795 nan 8.190 nan 0.000 0.464 717 K N 1.150 121.554 120.400 0.006 0.000 2.532 717 K HA 0.680 4.919 4.320 -0.135 0.000 0.265 717 K C -1.487 175.136 176.600 0.039 0.000 0.948 717 K CA -0.609 55.687 56.287 0.016 0.000 0.842 717 K CB 2.264 34.788 32.500 0.041 0.000 1.392 717 K HN 0.528 nan 8.250 nan 0.000 0.436 718 Q N -0.384 119.430 119.800 0.023 0.000 2.482 718 Q HA 0.603 4.862 4.340 -0.135 0.000 0.286 718 Q C -1.567 174.462 176.000 0.049 0.000 1.007 718 Q CA -0.996 54.845 55.803 0.063 0.000 0.801 718 Q CB 2.336 31.092 28.738 0.030 0.000 1.455 718 Q HN 0.392 nan 8.270 nan 0.000 0.398 719 S N 1.618 117.367 115.700 0.082 0.000 2.737 719 S HA 0.423 4.811 4.470 -0.135 0.000 0.269 719 S C -1.522 173.135 174.600 0.096 0.000 1.150 719 S CA -0.505 57.741 58.200 0.076 0.000 1.077 719 S CB 0.667 63.915 63.200 0.081 0.000 1.075 719 S HN 0.509 nan 8.310 nan 0.000 0.476 720 L N 4.876 126.163 121.223 0.106 0.000 2.367 720 L HA 0.481 4.740 4.340 -0.135 0.000 0.275 720 L C 1.470 178.430 176.870 0.150 0.000 1.129 720 L CA 0.369 55.310 54.840 0.167 0.000 0.839 720 L CB 0.832 43.021 42.059 0.217 0.000 1.133 720 L HN 0.727 nan 8.230 nan 0.000 0.453 721 K N 1.994 122.495 120.400 0.168 0.000 2.076 721 K HA -0.006 4.233 4.320 -0.135 0.000 0.204 721 K C 0.128 176.807 176.600 0.133 0.000 1.051 721 K CA 1.112 57.478 56.287 0.132 0.000 0.949 721 K CB 0.305 32.877 32.500 0.120 0.000 0.726 721 K HN 0.930 nan 8.250 nan 0.000 0.443 722 N N -3.176 115.631 118.700 0.178 0.000 3.364 722 N HA 0.195 4.854 4.740 -0.135 0.000 0.294 722 N C -0.234 175.400 175.510 0.206 0.000 1.562 722 N CA -0.214 52.921 53.050 0.142 0.000 0.862 722 N CB 0.464 38.998 38.487 0.077 0.000 1.691 722 N HN -0.131 nan 8.380 nan 0.000 0.572 723 A N -1.234 121.634 122.820 0.081 0.000 2.216 723 A HA -0.050 4.189 4.320 -0.135 0.000 0.214 723 A C 1.206 178.512 177.584 -0.464 0.000 1.160 723 A CA 1.124 53.136 52.037 -0.041 0.000 0.725 723 A CB -0.654 18.290 19.000 -0.094 0.000 0.784 723 A HN 0.611 nan 8.150 nan 0.000 0.472 724 Q N -0.991 118.641 119.800 -0.279 0.000 2.214 724 Q HA 0.151 4.410 4.340 -0.135 0.000 0.229 724 Q C -0.805 175.166 176.000 -0.048 0.000 0.835 724 Q CA 0.150 55.726 55.803 -0.379 0.000 0.953 724 Q CB 0.855 29.479 28.738 -0.190 0.000 1.131 724 Q HN 0.699 nan 8.270 nan 0.000 0.501 725 E N 0.123 120.487 120.200 0.273 0.000 2.278 725 E HA 0.682 4.951 4.350 -0.135 0.000 0.272 725 E C -1.549 175.278 176.600 0.379 0.000 0.890 725 E CA -0.566 56.033 56.400 0.333 0.000 0.770 725 E CB 2.281 32.075 29.700 0.157 0.000 1.212 725 E HN 0.108 nan 8.360 nan 0.000 0.415 726 A N 2.770 125.707 122.820 0.194 0.000 2.587 726 A HA 0.581 4.820 4.320 -0.135 0.000 0.293 726 A C -1.025 176.521 177.584 -0.063 0.000 1.087 726 A CA -0.779 51.273 52.037 0.024 0.000 0.692 726 A CB 1.419 20.305 19.000 -0.190 0.000 1.291 726 A HN 0.571 nan 8.150 nan 0.000 0.407 727 E N -0.197 120.002 120.200 -0.002 0.000 2.250 727 E HA 0.681 4.949 4.350 -0.135 0.000 0.269 727 E C -0.175 176.426 176.600 0.002 0.000 1.018 727 E CA -0.423 55.964 56.400 -0.022 0.000 0.873 727 E CB 1.963 31.745 29.700 0.136 0.000 1.134 727 E HN 0.979 nan 8.360 nan 0.000 0.403 728 A N 1.215 124.015 122.820 -0.033 0.000 2.609 728 A HA 0.613 4.851 4.320 -0.135 0.000 0.291 728 A C -1.513 176.129 177.584 0.097 0.000 1.096 728 A CA -0.624 51.447 52.037 0.057 0.000 0.684 728 A CB 1.578 20.604 19.000 0.042 0.000 1.282 728 A HN 0.303 nan 8.150 nan 0.000 0.412 729 V N 1.232 121.223 119.914 0.128 0.000 2.531 729 V HA 0.638 4.676 4.120 -0.135 0.000 0.301 729 V C -0.080 176.072 176.094 0.097 0.000 1.034 729 V CA -0.464 61.920 62.300 0.140 0.000 0.865 729 V CB 1.371 33.282 31.823 0.146 0.000 0.995 729 V HN 1.338 nan 8.190 nan 0.000 0.424 730 V N 2.670 122.659 119.914 0.126 0.000 2.769 730 V HA 0.854 4.892 4.120 -0.135 0.000 0.312 730 V C -0.719 175.488 176.094 0.187 0.000 1.058 730 V CA -0.505 61.893 62.300 0.163 0.000 0.952 730 V CB 1.798 33.799 31.823 0.295 0.000 1.019 730 V HN 0.943 nan 8.190 nan 0.000 0.445 731 Q N 1.659 121.582 119.800 0.204 0.000 2.416 731 Q HA 0.812 5.071 4.340 -0.135 0.000 0.281 731 Q C -1.667 174.485 176.000 0.253 0.000 1.067 731 Q CA -0.651 55.176 55.803 0.040 0.000 0.809 731 Q CB 2.770 31.490 28.738 -0.029 0.000 1.418 731 Q HN 0.946 nan 8.270 nan 0.000 0.411 732 F N -1.301 118.680 119.950 0.052 0.000 2.877 732 F HA 0.635 5.082 4.527 -0.135 0.000 0.319 732 F C -1.631 174.128 175.800 -0.068 0.000 1.174 732 F CA -1.316 56.703 58.000 0.032 0.000 0.903 732 F CB 0.906 39.902 39.000 -0.006 0.000 1.357 732 F HN 0.094 nan 8.300 nan 0.000 0.472 733 K N 1.255 121.759 120.400 0.174 0.000 2.235 733 K HA 0.645 4.884 4.320 -0.135 0.000 0.266 733 K C -0.008 176.686 176.600 0.157 0.000 0.980 733 K CA -0.207 56.122 56.287 0.071 0.000 0.849 733 K CB 1.634 34.168 32.500 0.058 0.000 1.098 733 K HN 0.980 nan 8.250 nan 0.000 0.445 734 G N 1.760 110.624 108.800 0.108 0.000 2.782 734 G HA2 0.439 4.318 3.960 -0.135 0.000 0.201 734 G HA3 0.439 4.318 3.960 -0.135 0.000 0.201 734 G C -0.491 174.513 174.900 0.174 0.000 1.374 734 G CA -0.476 44.754 45.100 0.217 0.000 1.039 734 G HN 0.692 nan 8.290 nan 0.000 0.576 735 N N -2.850 115.977 118.700 0.212 0.000 2.823 735 N HA 0.201 4.860 4.740 -0.135 0.000 0.251 735 N C 0.418 175.984 175.510 0.092 0.000 1.392 735 N CA -0.481 52.636 53.050 0.112 0.000 0.864 735 N CB 1.515 40.042 38.487 0.068 0.000 1.481 735 N HN 0.554 nan 8.380 nan 0.000 0.508 736 K N -1.145 119.283 120.400 0.048 0.000 2.360 736 K HA -0.080 4.159 4.320 -0.135 0.000 0.201 736 K C -0.283 176.316 176.600 -0.002 0.000 1.046 736 K CA 1.276 57.578 56.287 0.026 0.000 0.945 736 K CB -0.160 32.349 32.500 0.014 0.000 0.750 736 K HN 0.446 nan 8.250 nan 0.000 0.464 737 D N 1.356 121.745 120.400 -0.018 0.000 2.347 737 D HA 0.065 4.624 4.640 -0.135 0.000 0.213 737 D C 0.220 176.460 176.300 -0.100 0.000 0.985 737 D CA 0.431 54.399 54.000 -0.054 0.000 0.879 737 D CB 0.243 41.007 40.800 -0.059 0.000 0.919 737 D HN 0.374 nan 8.370 nan 0.000 0.526 738 A N 1.112 123.866 122.820 -0.110 0.000 2.409 738 A HA 0.064 4.303 4.320 -0.135 0.000 0.267 738 A C 1.039 178.465 177.584 -0.265 0.000 1.127 738 A CA -0.249 51.624 52.037 -0.273 0.000 0.795 738 A CB 0.728 19.491 19.000 -0.394 0.000 1.061 738 A HN -0.159 nan 8.150 nan 0.000 0.502 739 D N 1.568 121.785 120.400 -0.304 0.000 2.120 739 D HA 0.103 4.662 4.640 -0.135 0.000 0.202 739 D C 0.316 176.594 176.300 -0.037 0.000 0.972 739 D CA 1.911 55.835 54.000 -0.126 0.000 0.837 739 D CB 0.042 40.806 40.800 -0.060 0.000 0.989 739 D HN 0.589 nan 8.370 nan 0.000 0.469 740 F N -2.735 117.001 119.950 -0.357 0.000 2.831 740 F HA 0.569 5.015 4.527 -0.135 0.000 0.318 740 F C -1.754 173.696 175.800 -0.584 0.000 1.174 740 F CA -1.431 56.362 58.000 -0.345 0.000 0.918 740 F CB 0.762 39.732 39.000 -0.051 0.000 1.364 740 F HN -0.313 nan 8.300 nan 0.000 0.475 741 Y N -0.129 120.314 120.300 0.238 0.000 2.499 741 Y HA 0.609 5.078 4.550 -0.135 0.000 0.347 741 Y C -0.906 175.032 175.900 0.064 0.000 0.987 741 Y CA -1.054 57.061 58.100 0.025 0.000 1.044 741 Y CB 2.236 40.749 38.460 0.088 0.000 1.245 741 Y HN 0.514 nan 8.280 nan 0.000 0.461 742 E N 1.459 121.668 120.200 0.014 0.000 2.187 742 E HA 0.636 4.905 4.350 -0.135 0.000 0.268 742 E C -1.463 174.990 176.600 -0.245 0.000 0.896 742 E CA -0.914 55.355 56.400 -0.218 0.000 0.766 742 E CB 2.587 32.083 29.700 -0.341 0.000 1.142 742 E HN 0.272 nan 8.360 nan 0.000 0.408 743 V N 3.575 123.284 119.914 -0.343 0.000 2.459 743 V HA 0.410 4.449 4.120 -0.135 0.000 0.295 743 V C -0.996 174.938 176.094 -0.267 0.000 1.029 743 V CA -0.689 61.501 62.300 -0.183 0.000 0.874 743 V CB 0.548 32.326 31.823 -0.075 0.000 0.985 743 V HN 0.602 nan 8.190 nan 0.000 0.438 744 Y N 2.038 122.266 120.300 -0.121 0.000 2.536 744 Y HA 0.621 5.090 4.550 -0.135 0.000 0.347 744 Y C 0.301 176.317 175.900 0.194 0.000 1.000 744 Y CA -1.066 57.032 58.100 -0.002 0.000 1.051 744 Y CB 1.965 40.444 38.460 0.031 0.000 1.259 744 Y HN 0.734 nan 8.280 nan 0.000 0.468 745 E N 0.713 121.127 120.200 0.357 0.000 2.221 745 E HA 0.492 4.761 4.350 -0.135 0.000 0.268 745 E C -1.511 175.171 176.600 0.137 0.000 0.933 745 E CA -1.432 55.125 56.400 0.262 0.000 0.809 745 E CB 2.104 31.848 29.700 0.073 0.000 1.190 745 E HN 0.351 nan 8.360 nan 0.000 0.406 746 K N 1.715 121.951 120.400 -0.274 0.000 2.267 746 K HA 0.137 4.376 4.320 -0.135 0.000 0.282 746 K C -1.317 175.091 176.600 -0.320 0.000 1.078 746 K CA -0.355 55.489 56.287 -0.738 0.000 0.903 746 K CB 0.819 32.596 32.500 -1.206 0.000 1.111 746 K HN 0.495 nan 8.250 nan 0.000 0.475 747 D N 4.390 124.645 120.400 -0.241 0.000 2.454 747 D HA 0.360 4.919 4.640 -0.135 0.000 0.225 747 D C 0.763 176.971 176.300 -0.154 0.000 1.081 747 D CA 0.702 54.619 54.000 -0.137 0.000 0.864 747 D CB 0.543 41.298 40.800 -0.075 0.000 1.040 747 D HN 0.709 nan 8.370 nan 0.000 0.517 748 G N 5.112 113.823 108.800 -0.149 0.000 2.602 748 G HA2 -0.381 3.498 3.960 -0.135 0.000 0.310 748 G HA3 -0.381 3.498 3.960 -0.135 0.000 0.310 748 G C 0.708 175.503 174.900 -0.174 0.000 1.183 748 G CA 0.775 45.794 45.100 -0.134 0.000 0.979 748 G HN 0.624 nan 8.290 nan 0.000 0.545 749 D N 0.470 120.786 120.400 -0.140 0.000 2.339 749 D HA 0.417 4.976 4.640 -0.135 0.000 0.217 749 D C 0.792 176.995 176.300 -0.162 0.000 1.050 749 D CA 0.884 54.800 54.000 -0.139 0.000 0.856 749 D CB 0.332 41.085 40.800 -0.078 0.000 0.922 749 D HN 0.446 nan 8.370 nan 0.000 0.518 750 S N -0.133 115.452 115.700 -0.192 0.000 2.557 750 S HA 0.358 4.747 4.470 -0.135 0.000 0.291 750 S C -1.047 173.448 174.600 -0.175 0.000 1.116 750 S CA -0.916 57.212 58.200 -0.121 0.000 0.992 750 S CB 0.754 63.931 63.200 -0.039 0.000 1.028 750 S HN 0.186 nan 8.310 nan 0.000 0.484 751 W N 2.903 124.191 121.300 -0.021 0.000 2.253 751 W HA 0.383 4.962 4.660 -0.135 0.000 0.322 751 W C 0.504 177.063 176.519 0.067 0.000 1.342 751 W CA -0.291 57.052 57.345 -0.004 0.000 1.218 751 W CB 0.463 29.855 29.460 -0.112 0.000 1.205 751 W HN 0.318 nan 8.180 nan 0.000 0.551 752 K N 4.115 124.736 120.400 0.367 0.000 2.471 752 K HA 0.343 4.581 4.320 -0.135 0.000 0.252 752 K C -0.939 175.719 176.600 0.095 0.000 0.938 752 K CA -1.174 55.227 56.287 0.191 0.000 0.796 752 K CB 2.179 34.716 32.500 0.061 0.000 1.161 752 K HN 0.393 nan 8.250 nan 0.000 0.425 753 L N 4.534 125.644 121.223 -0.189 0.000 2.499 753 L HA 0.036 4.295 4.340 -0.135 0.000 0.273 753 L C 0.359 176.941 176.870 -0.480 0.000 1.195 753 L CA 0.188 54.582 54.840 -0.744 0.000 0.882 753 L CB 0.375 41.734 42.059 -1.166 0.000 1.133 753 L HN 0.754 nan 8.230 nan 0.000 0.483 754 L N 3.306 124.240 121.223 -0.483 0.000 2.262 754 L HA 0.246 4.504 4.340 -0.135 0.000 0.197 754 L C 0.904 177.537 176.870 -0.396 0.000 1.073 754 L CA 0.519 55.166 54.840 -0.321 0.000 0.800 754 L CB 0.144 42.065 42.059 -0.230 0.000 0.987 754 L HN 0.722 nan 8.230 nan 0.000 0.470 755 T N -1.814 112.398 114.554 -0.569 0.000 2.739 755 T HA 0.622 4.891 4.350 -0.135 0.000 0.303 755 T C -1.464 172.828 174.700 -0.681 0.000 1.389 755 T CA -0.124 61.587 62.100 -0.649 0.000 1.001 755 T CB 1.949 70.384 68.868 -0.723 0.000 1.436 755 T HN 0.212 nan 8.240 nan 0.000 0.500 756 G N 0.401 108.932 108.800 -0.448 0.000 2.612 756 G HA2 0.673 4.552 3.960 -0.135 0.000 0.298 756 G HA3 0.673 4.552 3.960 -0.135 0.000 0.298 756 G C -1.384 173.575 174.900 0.098 0.000 1.336 756 G CA -0.341 44.701 45.100 -0.097 0.000 0.953 756 G HN 0.817 nan 8.290 nan 0.000 0.482 757 S N -0.791 115.057 115.700 0.245 0.000 2.537 757 S HA 0.498 4.887 4.470 -0.135 0.000 0.271 757 S C 0.789 175.622 174.600 0.388 0.000 1.148 757 S CA -0.169 58.188 58.200 0.262 0.000 0.868 757 S CB 1.532 64.859 63.200 0.211 0.000 1.115 757 S HN 0.557 nan 8.310 nan 0.000 0.461 758 S N 1.437 117.317 115.700 0.300 0.000 2.515 758 S HA 0.095 4.484 4.470 -0.135 0.000 0.231 758 S C 0.905 175.726 174.600 0.368 0.000 0.987 758 S CA 0.410 58.798 58.200 0.314 0.000 0.936 758 S CB -0.033 63.285 63.200 0.197 0.000 0.766 758 S HN 0.626 nan 8.310 nan 0.000 0.528 759 S N 1.251 117.128 115.700 0.294 0.000 2.652 759 S HA 0.265 4.653 4.470 -0.135 0.000 0.270 759 S C 1.295 175.894 174.600 -0.002 0.000 1.243 759 S CA -0.260 58.031 58.200 0.152 0.000 0.999 759 S CB 1.016 64.259 63.200 0.072 0.000 0.973 759 S HN 0.412 nan 8.310 nan 0.000 0.544 760 T N -0.387 113.975 114.554 -0.321 0.000 3.086 760 T HA 0.252 4.521 4.350 -0.135 0.000 0.250 760 T C 0.215 174.348 174.700 -0.946 0.000 1.074 760 T CA -0.148 61.307 62.100 -1.074 0.000 0.988 760 T CB -0.233 68.114 68.868 -0.869 0.000 0.988 760 T HN 0.437 nan 8.240 nan 0.000 0.530 761 T N 2.525 116.852 114.554 -0.378 0.000 2.812 761 T HA 0.691 4.959 4.350 -0.135 0.000 0.282 761 T C -0.688 174.001 174.700 -0.018 0.000 0.990 761 T CA -0.554 61.442 62.100 -0.174 0.000 0.960 761 T CB 1.282 70.100 68.868 -0.083 0.000 0.948 761 T HN 0.274 nan 8.240 nan 0.000 0.438 762 I N 2.964 123.577 120.570 0.072 0.000 2.569 762 I HA 0.327 4.416 4.170 -0.135 0.000 0.290 762 I C -1.225 174.990 176.117 0.163 0.000 1.088 762 I CA -1.214 60.166 61.300 0.134 0.000 1.047 762 I CB 2.068 40.172 38.000 0.173 0.000 1.237 762 I HN 0.579 nan 8.210 nan 0.000 0.421 763 Y N 7.159 127.476 120.300 0.029 0.000 2.316 763 Y HA 0.543 5.012 4.550 -0.135 0.000 0.331 763 Y C -1.016 174.880 175.900 -0.006 0.000 1.083 763 Y CA -0.546 57.570 58.100 0.027 0.000 1.206 763 Y CB 0.828 39.318 38.460 0.050 0.000 1.195 763 Y HN 0.365 nan 8.280 nan 0.000 0.497 764 L N 9.880 130.779 121.223 -0.541 0.000 2.301 764 L HA 0.340 4.599 4.340 -0.135 0.000 0.278 764 L C -1.693 174.679 176.870 -0.830 0.000 1.022 764 L CA -1.799 52.719 54.840 -0.536 0.000 0.854 764 L CB 1.688 43.576 42.059 -0.285 0.000 1.226 764 L HN 0.562 nan 8.230 nan 0.000 0.429 765 P HA -0.118 nan 4.420 nan 0.000 0.223 765 P C 0.170 177.357 177.300 -0.188 0.000 1.151 765 P CA 0.961 63.751 63.100 -0.517 0.000 0.787 765 P CB 0.441 32.078 31.700 -0.105 0.000 0.788 766 K N 0.143 120.441 120.400 -0.170 0.000 2.761 766 K HA 0.320 4.558 4.320 -0.135 0.000 0.257 766 K C -1.581 174.954 176.600 -0.108 0.000 1.053 766 K CA -0.419 55.819 56.287 -0.080 0.000 1.035 766 K CB 1.523 34.019 32.500 -0.007 0.000 1.267 766 K HN -0.334 nan 8.250 nan 0.000 0.505 767 V N 3.245 123.059 119.914 -0.168 0.000 2.432 767 V HA 0.466 4.505 4.120 -0.135 0.000 0.275 767 V C -0.106 176.026 176.094 0.064 0.000 1.043 767 V CA -0.332 61.849 62.300 -0.200 0.000 0.925 767 V CB 1.133 32.578 31.823 -0.629 0.000 0.985 767 V HN 0.849 nan 8.190 nan 0.000 0.466 768 S N 5.506 121.285 115.700 0.131 0.000 2.564 768 S HA 0.818 5.207 4.470 -0.135 0.000 0.274 768 S C -0.943 173.707 174.600 0.084 0.000 1.124 768 S CA -1.162 57.135 58.200 0.163 0.000 0.869 768 S CB 2.460 65.696 63.200 0.060 0.000 1.105 768 S HN 0.640 nan 8.310 nan 0.000 0.472 769 R N 0.797 121.249 120.500 -0.080 0.000 2.744 769 R HA 0.674 4.933 4.340 -0.135 0.000 0.279 769 R C -0.129 176.070 176.300 -0.168 0.000 0.977 769 R CA -0.703 55.289 56.100 -0.181 0.000 0.906 769 R CB 2.270 32.306 30.300 -0.441 0.000 1.197 769 R HN 0.935 nan 8.270 nan 0.000 0.463 770 S N 0.651 116.272 115.700 -0.131 0.000 2.661 770 S HA 0.273 4.662 4.470 -0.135 0.000 0.265 770 S C 1.274 175.801 174.600 -0.122 0.000 1.225 770 S CA -0.096 58.041 58.200 -0.104 0.000 0.986 770 S CB 1.320 64.474 63.200 -0.077 0.000 1.008 770 S HN 0.716 nan 8.310 nan 0.000 0.565 771 A N 0.990 123.755 122.820 -0.092 0.000 1.972 771 A HA -0.013 4.226 4.320 -0.135 0.000 0.219 771 A C 2.258 179.791 177.584 -0.085 0.000 1.169 771 A CA 1.793 53.779 52.037 -0.086 0.000 0.635 771 A CB -1.407 17.557 19.000 -0.060 0.000 0.810 771 A HN 1.320 nan 8.150 nan 0.000 0.446 772 S N -0.627 115.025 115.700 -0.079 0.000 2.593 772 S HA 0.533 4.922 4.470 -0.135 0.000 0.217 772 S C 0.862 175.412 174.600 -0.083 0.000 0.966 772 S CA 0.242 58.399 58.200 -0.071 0.000 0.914 772 S CB -0.609 62.557 63.200 -0.057 0.000 0.776 772 S HN 0.852 nan 8.310 nan 0.000 0.523 773 A N 2.220 124.975 122.820 -0.109 0.000 2.540 773 A HA 0.305 4.544 4.320 -0.135 0.000 0.239 773 A C 0.457 177.977 177.584 -0.107 0.000 1.061 773 A CA -0.043 51.922 52.037 -0.121 0.000 0.758 773 A CB 0.134 19.029 19.000 -0.176 0.000 0.991 773 A HN 0.509 nan 8.150 nan 0.000 0.502 774 Q N 0.833 120.584 119.800 -0.083 0.000 2.222 774 Q HA 0.536 4.795 4.340 -0.135 0.000 0.252 774 Q C 0.668 176.639 176.000 -0.048 0.000 0.926 774 Q CA 0.624 56.390 55.803 -0.061 0.000 0.899 774 Q CB 1.661 30.371 28.738 -0.046 0.000 1.250 774 Q HN 1.713 nan 8.270 nan 0.000 0.441 775 G N 0.782 109.561 108.800 -0.035 0.000 2.693 775 G HA2 -0.296 3.583 3.960 -0.135 0.000 0.226 775 G HA3 -0.296 3.583 3.960 -0.135 0.000 0.226 775 G C 0.329 175.232 174.900 0.005 0.000 1.354 775 G CA 0.060 45.155 45.100 -0.008 0.000 0.873 775 G HN 0.716 nan 8.290 nan 0.000 0.562 776 T N -3.049 111.538 114.554 0.055 0.000 3.044 776 T HA 0.554 4.823 4.350 -0.135 0.000 0.260 776 T C 0.973 175.820 174.700 0.246 0.000 1.019 776 T CA 1.556 63.725 62.100 0.114 0.000 0.921 776 T CB 0.080 68.999 68.868 0.084 0.000 1.053 776 T HN 2.070 nan 8.240 nan 0.000 0.533 777 T N -1.222 113.468 114.554 0.227 0.000 2.887 777 T HA 0.693 4.962 4.350 -0.135 0.000 0.292 777 T C -1.437 173.453 174.700 0.317 0.000 1.087 777 T CA -0.786 61.489 62.100 0.291 0.000 1.009 777 T CB 2.670 71.618 68.868 0.134 0.000 1.203 777 T HN 0.277 nan 8.240 nan 0.000 0.518 778 Q N -0.005 119.993 119.800 0.331 0.000 2.320 778 Q HA 0.338 4.597 4.340 -0.135 0.000 0.272 778 Q C -1.532 174.583 176.000 0.191 0.000 1.023 778 Q CA -0.508 55.456 55.803 0.268 0.000 0.855 778 Q CB 2.469 31.484 28.738 0.460 0.000 1.367 778 Q HN 0.855 nan 8.270 nan 0.000 0.406 779 E N 3.475 123.733 120.200 0.097 0.000 2.313 779 E HA 0.390 4.659 4.350 -0.135 0.000 0.276 779 E C -1.047 175.702 176.600 0.249 0.000 1.031 779 E CA -0.167 56.327 56.400 0.156 0.000 0.857 779 E CB 0.740 30.515 29.700 0.124 0.000 1.040 779 E HN 0.484 nan 8.360 nan 0.000 0.408 780 L N 3.726 125.161 121.223 0.352 0.000 2.341 780 L HA 0.575 4.833 4.340 -0.135 0.000 0.267 780 L C -0.402 176.784 176.870 0.527 0.000 1.009 780 L CA -0.930 54.179 54.840 0.449 0.000 0.819 780 L CB 1.791 44.026 42.059 0.293 0.000 1.323 780 L HN 0.533 nan 8.230 nan 0.000 0.425 781 K N 0.443 121.058 120.400 0.358 0.000 2.508 781 K HA 0.798 5.037 4.320 -0.135 0.000 0.260 781 K C -1.898 174.566 176.600 -0.227 0.000 0.949 781 K CA -0.809 55.465 56.287 -0.022 0.000 0.834 781 K CB 2.852 34.995 32.500 -0.596 0.000 1.365 781 K HN 0.317 nan 8.250 nan 0.000 0.437 782 V N 1.900 121.406 119.914 -0.681 0.000 2.735 782 V HA 0.640 4.678 4.120 -0.135 0.000 0.310 782 V C -1.589 174.149 176.094 -0.593 0.000 1.061 782 V CA -0.570 61.261 62.300 -0.781 0.000 0.913 782 V CB 1.980 32.892 31.823 -1.519 0.000 1.005 782 V HN 0.665 nan 8.190 nan 0.000 0.428 783 V N 5.451 125.146 119.914 -0.365 0.000 2.709 783 V HA 0.790 4.829 4.120 -0.135 0.000 0.308 783 V C 0.243 176.230 176.094 -0.180 0.000 1.062 783 V CA -0.355 61.782 62.300 -0.272 0.000 0.901 783 V CB 1.806 33.499 31.823 -0.218 0.000 1.003 783 V HN 1.156 nan 8.190 nan 0.000 0.425 784 A N 3.977 126.700 122.820 -0.162 0.000 2.320 784 A HA 0.717 4.956 4.320 -0.135 0.000 0.287 784 A C -0.420 176.946 177.584 -0.364 0.000 1.181 784 A CA -0.351 51.554 52.037 -0.219 0.000 0.831 784 A CB 0.712 19.652 19.000 -0.100 0.000 1.102 784 A HN 0.746 nan 8.150 nan 0.000 0.513 785 V N 3.318 122.868 119.914 -0.606 0.000 2.364 785 V HA 0.483 4.522 4.120 -0.135 0.000 0.272 785 V C 1.193 176.955 176.094 -0.553 0.000 1.036 785 V CA -0.178 61.738 62.300 -0.641 0.000 0.880 785 V CB 0.851 32.019 31.823 -1.091 0.000 0.991 785 V HN 1.092 nan 8.190 nan 0.000 0.460 786 G N 3.437 112.034 108.800 -0.339 0.000 2.594 786 G HA2 0.190 4.069 3.960 -0.135 0.000 0.243 786 G HA3 0.190 4.069 3.960 -0.135 0.000 0.243 786 G C 0.666 175.439 174.900 -0.212 0.000 1.229 786 G CA -0.444 44.510 45.100 -0.243 0.000 0.843 786 G HN 0.812 nan 8.290 nan 0.000 0.578 787 K N 0.403 120.709 120.400 -0.157 0.000 2.280 787 K HA -0.117 4.122 4.320 -0.135 0.000 0.202 787 K C 1.740 178.267 176.600 -0.121 0.000 1.047 787 K CA 1.320 57.536 56.287 -0.118 0.000 0.942 787 K CB 0.103 32.555 32.500 -0.080 0.000 0.739 787 K HN 0.604 nan 8.250 nan 0.000 0.457 788 N N -0.324 118.307 118.700 -0.114 0.000 2.314 788 N HA 0.016 4.675 4.740 -0.135 0.000 0.200 788 N C 0.896 176.345 175.510 -0.103 0.000 1.135 788 N CA 0.808 53.799 53.050 -0.098 0.000 0.835 788 N CB 0.620 39.064 38.487 -0.072 0.000 0.989 788 N HN 0.203 nan 8.380 nan 0.000 0.478 789 G N -0.821 107.900 108.800 -0.131 0.000 2.199 789 G HA2 -0.261 3.617 3.960 -0.135 0.000 0.254 789 G HA3 -0.261 3.617 3.960 -0.135 0.000 0.254 789 G C -0.319 174.523 174.900 -0.098 0.000 0.982 789 G CA 0.363 45.392 45.100 -0.118 0.000 0.632 789 G HN 0.316 nan 8.290 nan 0.000 0.529 790 V N 1.741 121.594 119.914 -0.101 0.000 2.509 790 V HA 0.503 4.542 4.120 -0.135 0.000 0.284 790 V C 1.058 177.073 176.094 -0.132 0.000 1.047 790 V CA -0.771 61.478 62.300 -0.085 0.000 0.952 790 V CB 1.453 33.243 31.823 -0.054 0.000 0.988 790 V HN 0.367 nan 8.190 nan 0.000 0.469 791 R N 2.432 122.856 120.500 -0.127 0.000 2.490 791 R HA 0.358 4.617 4.340 -0.135 0.000 0.280 791 R C 0.643 176.855 176.300 -0.147 0.000 1.077 791 R CA -0.152 55.851 56.100 -0.162 0.000 1.065 791 R CB 1.045 31.251 30.300 -0.157 0.000 1.003 791 R HN 0.923 nan 8.270 nan 0.000 0.470 792 S N 1.898 117.498 115.700 -0.166 0.000 2.589 792 S HA 0.057 4.446 4.470 -0.135 0.000 0.265 792 S C 0.194 174.692 174.600 -0.171 0.000 1.342 792 S CA -0.862 57.248 58.200 -0.149 0.000 1.005 792 S CB 0.828 63.941 63.200 -0.145 0.000 0.909 792 S HN 0.381 nan 8.310 nan 0.000 0.555 793 E N 0.726 120.834 120.200 -0.153 0.000 2.415 793 E HA 0.337 4.606 4.350 -0.135 0.000 0.262 793 E C 0.451 176.915 176.600 -0.226 0.000 1.038 793 E CA 0.170 56.465 56.400 -0.176 0.000 0.921 793 E CB 0.373 29.994 29.700 -0.131 0.000 0.950 793 E HN 0.814 nan 8.360 nan 0.000 0.438 794 A N 1.482 124.132 122.820 -0.285 0.000 2.371 794 A HA 0.517 4.756 4.320 -0.135 0.000 0.257 794 A C -0.050 177.367 177.584 -0.279 0.000 1.089 794 A CA 0.061 51.883 52.037 -0.359 0.000 0.794 794 A CB 0.509 19.208 19.000 -0.502 0.000 1.029 794 A HN 0.557 nan 8.150 nan 0.000 0.488 795 A N 1.502 124.124 122.820 -0.330 0.000 2.305 795 A HA 0.703 4.942 4.320 -0.135 0.000 0.322 795 A C 0.421 177.954 177.584 -0.084 0.000 1.187 795 A CA 0.142 52.055 52.037 -0.207 0.000 0.825 795 A CB 0.321 19.156 19.000 -0.275 0.000 1.164 795 A HN 1.496 nan 8.150 nan 0.000 0.498 796 T N -0.799 113.830 114.554 0.125 0.000 2.912 796 T HA 0.796 5.065 4.350 -0.135 0.000 0.288 796 T C -0.156 174.733 174.700 0.315 0.000 1.030 796 T CA -0.475 61.779 62.100 0.258 0.000 1.020 796 T CB 1.805 70.772 68.868 0.166 0.000 1.056 796 T HN 0.817 nan 8.240 nan 0.000 0.480 797 T N 0.073 114.764 114.554 0.228 0.000 2.787 797 T HA 0.627 4.896 4.350 -0.135 0.000 0.297 797 T C -1.266 173.458 174.700 0.041 0.000 1.221 797 T CA -0.515 61.580 62.100 -0.008 0.000 1.006 797 T CB 1.832 70.469 68.868 -0.386 0.000 1.328 797 T HN 0.809 nan 8.240 nan 0.000 0.509 798 T N 2.457 117.011 114.554 -0.001 0.000 2.770 798 T HA 0.492 4.761 4.350 -0.135 0.000 0.283 798 T C -1.020 173.692 174.700 0.021 0.000 0.988 798 T CA -0.285 61.842 62.100 0.045 0.000 0.957 798 T CB 0.262 69.148 68.868 0.030 0.000 0.930 798 T HN 0.433 nan 8.240 nan 0.000 0.443 799 F N 3.618 123.515 119.950 -0.089 0.000 2.445 799 F HA 0.338 4.784 4.527 -0.135 0.000 0.359 799 F C 0.298 176.000 175.800 -0.163 0.000 1.101 799 F CA -0.815 57.075 58.000 -0.184 0.000 1.177 799 F CB 0.580 39.423 39.000 -0.262 0.000 1.110 799 F HN 0.367 nan 8.300 nan 0.000 0.522 800 D N 5.969 125.978 120.400 -0.651 0.000 2.428 800 D HA 0.079 4.638 4.640 -0.135 0.000 0.221 800 D C 0.260 176.279 176.300 -0.468 0.000 1.123 800 D CA -0.293 53.490 54.000 -0.361 0.000 0.869 800 D CB 0.333 40.976 40.800 -0.262 0.000 1.032 800 D HN 0.615 nan 8.370 nan 0.000 0.506 801 W N 2.829 124.068 121.300 -0.102 0.000 2.425 801 W HA 0.096 4.675 4.660 -0.135 0.000 0.277 801 W C 2.104 178.602 176.519 -0.034 0.000 1.231 801 W CA 0.798 58.152 57.345 0.016 0.000 1.248 801 W CB 0.081 29.617 29.460 0.128 0.000 1.117 801 W HN 0.699 nan 8.180 nan 0.000 0.568 802 G N 0.561 109.451 108.800 0.151 0.000 2.184 802 G HA2 -0.315 3.564 3.960 -0.135 0.000 0.264 802 G HA3 -0.315 3.564 3.960 -0.135 0.000 0.264 802 G C 0.107 175.063 174.900 0.095 0.000 0.975 802 G CA 0.564 45.711 45.100 0.078 0.000 0.642 802 G HN 0.364 nan 8.290 nan 0.000 0.536 803 M N -1.684 117.999 119.600 0.137 0.000 2.643 803 M HA 0.628 5.027 4.480 -0.135 0.000 0.276 803 M C -0.140 176.186 176.300 0.043 0.000 1.200 803 M CA -0.337 55.011 55.300 0.079 0.000 0.863 803 M CB 1.043 33.690 32.600 0.078 0.000 1.711 803 M HN 0.667 nan 8.290 nan 0.000 0.492 804 T N -0.752 113.798 114.554 -0.008 0.000 2.847 804 T HA 0.457 4.726 4.350 -0.135 0.000 0.279 804 T C 1.136 175.775 174.700 -0.103 0.000 0.984 804 T CA -0.130 61.934 62.100 -0.060 0.000 0.988 804 T CB 1.216 70.057 68.868 -0.045 0.000 1.040 804 T HN 1.139 nan 8.240 nan 0.000 0.528 805 V N -0.908 118.914 119.914 -0.153 0.000 3.041 805 V HA 0.141 4.180 4.120 -0.135 0.000 0.260 805 V C 1.847 177.881 176.094 -0.101 0.000 1.105 805 V CA 0.744 62.942 62.300 -0.170 0.000 1.125 805 V CB -0.935 30.761 31.823 -0.211 0.000 0.730 805 V HN 0.729 nan 8.190 nan 0.000 0.479 806 K N -0.086 120.269 120.400 -0.074 0.000 2.334 806 K HA 0.090 4.329 4.320 -0.135 0.000 0.195 806 K C 1.544 178.123 176.600 -0.034 0.000 1.045 806 K CA 0.661 56.918 56.287 -0.050 0.000 1.004 806 K CB -0.259 32.215 32.500 -0.043 0.000 0.837 806 K HN 0.422 nan 8.250 nan 0.000 0.510 807 D N 1.269 121.651 120.400 -0.030 0.000 2.269 807 D HA -0.175 4.384 4.640 -0.135 0.000 0.191 807 D C 1.183 177.477 176.300 -0.011 0.000 1.007 807 D CA 2.450 56.441 54.000 -0.015 0.000 0.855 807 D CB 0.096 40.892 40.800 -0.006 0.000 0.979 807 D HN 0.479 nan 8.370 nan 0.000 0.452 808 T N 0.000 114.549 114.554 -0.009 0.000 3.816 808 T HA 0.000 4.269 4.350 -0.135 0.000 0.228 808 T CA 0.000 nan 62.100 nan 0.000 1.349 808 T CB 0.000 nan 68.868 nan 0.000 0.612 808 T HN 0.000 nan 8.240 nan 0.000 0.658