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 3kqk_1_A DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMS 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 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.552 174.600 -0.080 0.000 1.055 189 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 189 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 190 P HA 0.465 nan 4.420 nan 0.000 0.278 190 P C -2.967 174.298 177.300 -0.059 0.000 1.238 190 P CA -0.717 62.285 63.100 -0.163 0.000 0.794 190 P CB -0.284 31.139 31.700 -0.461 0.000 0.955 191 P HA 0.034 nan 4.420 nan 0.000 0.255 191 P C 0.034 177.405 177.300 0.119 0.000 1.161 191 P CA 0.459 63.591 63.100 0.054 0.000 0.768 191 P CB -0.150 31.568 31.700 0.030 0.000 0.746 192 A N 3.873 126.729 122.820 0.062 0.000 2.507 192 A HA 0.113 4.422 4.320 -0.019 0.000 0.235 192 A C 0.222 177.833 177.584 0.045 0.000 1.070 192 A CA -0.188 51.899 52.037 0.084 0.000 0.768 192 A CB 0.106 19.133 19.000 0.045 0.000 1.011 192 A HN 0.398 nan 8.150 nan 0.000 0.502 193 V N 5.499 125.441 119.914 0.046 0.000 2.372 193 V HA 0.239 4.348 4.120 -0.019 0.000 0.261 193 V C -1.364 174.708 176.094 -0.036 0.000 1.055 193 V CA -0.945 61.298 62.300 -0.095 0.000 0.930 193 V CB 0.258 31.914 31.823 -0.278 0.000 1.031 193 V HN 0.929 nan 8.190 nan 0.000 0.479 194 P HA 0.162 nan 4.420 nan 0.000 0.273 194 P C 0.412 177.701 177.300 -0.019 0.000 1.250 194 P CA -0.337 62.737 63.100 -0.044 0.000 0.793 194 P CB 1.073 32.725 31.700 -0.080 0.000 1.011 195 Q N -0.016 119.784 119.800 0.001 0.000 1.965 195 Q HA -0.033 4.296 4.340 -0.019 0.000 0.200 195 Q C 1.085 177.099 176.000 0.023 0.000 0.981 195 Q CA 1.612 57.427 55.803 0.020 0.000 0.834 195 Q CB -1.475 27.275 28.738 0.020 0.000 0.900 195 Q HN 0.723 nan 8.270 nan 0.000 0.426 196 T N -1.460 113.105 114.554 0.018 0.000 2.874 196 T HA 0.333 4.672 4.350 -0.019 0.000 0.281 196 T C 0.064 174.791 174.700 0.044 0.000 0.994 196 T CA -0.906 61.222 62.100 0.048 0.000 1.015 196 T CB 0.653 69.550 68.868 0.047 0.000 1.028 196 T HN 0.080 nan 8.240 nan 0.000 0.523 197 F N 2.425 122.355 119.950 -0.033 0.000 2.602 197 F HA 0.285 4.800 4.527 -0.019 0.000 0.385 197 F C 0.122 175.891 175.800 -0.052 0.000 1.063 197 F CA 0.186 58.157 58.000 -0.048 0.000 1.233 197 F CB 0.125 39.100 39.000 -0.040 0.000 1.067 197 F HN 0.433 nan 8.300 nan 0.000 0.564 198 Q N 4.750 123.962 119.800 -0.980 0.000 2.456 198 Q HA 0.507 4.836 4.340 -0.019 0.000 0.284 198 Q C -1.408 174.069 176.000 -0.873 0.000 1.061 198 Q CA -0.964 54.391 55.803 -0.747 0.000 0.799 198 Q CB 2.160 30.686 28.738 -0.353 0.000 1.445 198 Q HN 0.469 nan 8.270 nan 0.000 0.411 199 V N 0.859 120.446 119.914 -0.544 0.000 2.357 199 V HA 0.799 4.908 4.120 -0.019 0.000 0.284 199 V C -0.510 175.389 176.094 -0.325 0.000 1.018 199 V CA -0.575 61.477 62.300 -0.413 0.000 0.841 199 V CB 1.225 32.886 31.823 -0.270 0.000 0.991 199 V HN 0.816 nan 8.190 nan 0.000 0.437 200 A N 4.380 127.004 122.820 -0.327 0.000 2.355 200 A HA 0.807 5.115 4.320 -0.019 0.000 0.324 200 A C -0.482 176.898 177.584 -0.340 0.000 1.117 200 A CA -0.642 51.238 52.037 -0.262 0.000 0.785 200 A CB 1.011 19.904 19.000 -0.179 0.000 1.254 200 A HN 0.841 nan 8.150 nan 0.000 0.453 201 H N -0.026 118.950 119.070 -0.157 0.000 2.499 201 H HA 0.608 5.153 4.556 -0.020 0.000 0.352 201 H C -1.324 173.852 175.328 -0.253 0.000 1.237 201 H CA -0.260 55.671 56.048 -0.195 0.000 1.343 201 H CB 1.829 31.425 29.762 -0.276 0.000 1.578 201 H HN 0.459 nan 8.280 nan 0.000 0.577 202 L N 1.921 123.073 121.223 -0.118 0.000 2.620 202 L HA 0.189 4.517 4.340 -0.019 0.000 0.261 202 L C -1.444 175.446 176.870 0.033 0.000 0.978 202 L CA -0.130 54.652 54.840 -0.096 0.000 0.897 202 L CB 0.470 42.516 42.059 -0.021 0.000 1.207 202 L HN 0.612 nan 8.230 nan 0.000 0.425 203 H N 4.263 123.352 119.070 0.032 0.000 2.581 203 H HA 0.872 5.417 4.556 -0.019 0.000 0.308 203 H C -0.332 174.995 175.328 -0.001 0.000 1.040 203 H CA -0.450 55.606 56.048 0.013 0.000 1.231 203 H CB 1.452 31.212 29.762 -0.003 0.000 1.396 203 H HN 0.766 nan 8.280 nan 0.000 0.467 204 A N 4.753 127.642 122.820 0.115 0.000 2.488 204 A HA 0.448 4.757 4.320 -0.019 0.000 0.298 204 A C -2.661 174.940 177.584 0.027 0.000 1.044 204 A CA -1.621 50.448 52.037 0.053 0.000 0.693 204 A CB 1.483 20.504 19.000 0.036 0.000 1.272 204 A HN 0.448 nan 8.150 nan 0.000 0.402 205 P HA 0.301 nan 4.420 nan 0.000 0.275 205 P C -0.323 176.977 177.300 -0.001 0.000 1.266 205 P CA 0.469 63.564 63.100 -0.009 0.000 0.793 205 P CB 0.104 31.791 31.700 -0.022 0.000 1.074 206 T N -1.313 113.238 114.554 -0.004 0.000 3.357 206 T HA -0.143 4.196 4.350 -0.019 0.000 0.422 206 T C 0.843 175.556 174.700 0.022 0.000 0.768 206 T CA 0.793 62.899 62.100 0.010 0.000 2.153 206 T CB -2.152 66.720 68.868 0.007 0.000 1.688 206 T HN 0.906 nan 8.240 nan 0.000 0.659 207 G N 0.885 109.702 108.800 0.028 0.000 2.138 207 G HA2 0.344 4.293 3.960 -0.019 0.000 0.263 207 G HA3 0.344 4.293 3.960 -0.019 0.000 0.263 207 G C 0.824 175.764 174.900 0.066 0.000 1.103 207 G CA 0.237 45.367 45.100 0.051 0.000 1.014 207 G HN 1.375 nan 8.290 nan 0.000 0.418 208 S N 0.316 116.051 115.700 0.057 0.000 3.327 208 S HA 0.015 4.474 4.470 -0.019 0.000 0.175 208 S C 1.969 176.589 174.600 0.034 0.000 0.888 208 S CA 0.918 59.158 58.200 0.066 0.000 1.332 208 S CB -0.487 62.731 63.200 0.031 0.000 1.191 208 S HN 1.075 nan 8.310 nan 0.000 0.367 209 G N 3.346 112.162 108.800 0.027 0.000 2.430 209 G HA2 -0.030 3.919 3.960 -0.019 0.000 0.216 209 G HA3 -0.030 3.919 3.960 -0.019 0.000 0.216 209 G C 1.351 176.254 174.900 0.005 0.000 1.146 209 G CA 0.924 46.043 45.100 0.032 0.000 0.793 209 G HN 0.784 nan 8.290 nan 0.000 0.537 210 K N 0.975 121.371 120.400 -0.007 0.000 2.211 210 K HA -0.069 4.240 4.320 -0.019 0.000 0.204 210 K C 1.957 178.514 176.600 -0.072 0.000 1.047 210 K CA 1.746 58.020 56.287 -0.022 0.000 0.935 210 K CB -0.258 32.241 32.500 -0.003 0.000 0.728 210 K HN 0.351 nan 8.250 nan 0.000 0.452 211 S N -0.373 115.243 115.700 -0.141 0.000 2.540 211 S HA 0.061 4.520 4.470 -0.019 0.000 0.218 211 S C 1.330 175.790 174.600 -0.233 0.000 0.977 211 S CA 0.172 58.186 58.200 -0.309 0.000 0.918 211 S CB 0.438 63.212 63.200 -0.710 0.000 0.806 211 S HN 0.531 nan 8.310 nan 0.000 0.496 212 T N 0.004 114.516 114.554 -0.069 0.000 3.280 212 T HA 0.314 4.652 4.350 -0.019 0.000 0.256 212 T C 1.513 176.233 174.700 0.033 0.000 0.995 212 T CA -0.195 61.952 62.100 0.078 0.000 1.144 212 T CB -0.216 68.786 68.868 0.223 0.000 1.140 212 T HN 0.103 nan 8.240 nan 0.000 0.423 213 K N 1.206 121.648 120.400 0.069 0.000 1.984 213 K HA 0.040 4.349 4.320 -0.019 0.000 0.209 213 K C 2.355 178.935 176.600 -0.033 0.000 1.046 213 K CA 1.474 57.794 56.287 0.056 0.000 0.934 213 K CB -0.762 31.788 32.500 0.083 0.000 0.717 213 K HN 0.117 nan 8.250 nan 0.000 0.438 214 V N 2.364 122.252 119.914 -0.042 0.000 2.231 214 V HA -0.248 3.861 4.120 -0.019 0.000 0.250 214 V C -0.829 175.240 176.094 -0.042 0.000 1.058 214 V CA 2.220 64.468 62.300 -0.087 0.000 1.022 214 V CB -1.462 30.348 31.823 -0.022 0.000 0.640 214 V HN 0.329 nan 8.190 nan 0.000 0.445 215 P HA -0.176 nan 4.420 nan 0.000 0.218 215 P C 1.526 178.847 177.300 0.035 0.000 1.148 215 P CA 2.273 65.416 63.100 0.071 0.000 0.822 215 P CB -0.053 31.596 31.700 -0.085 0.000 0.784 216 A N 0.573 123.348 122.820 -0.075 0.000 1.898 216 A HA 0.011 4.320 4.320 -0.019 0.000 0.216 216 A C 2.525 180.088 177.584 -0.035 0.000 1.181 216 A CA 1.922 53.877 52.037 -0.136 0.000 0.620 216 A CB -1.477 17.249 19.000 -0.457 0.000 0.819 216 A HN 0.233 nan 8.150 nan 0.000 0.442 217 A N -0.743 122.034 122.820 -0.073 0.000 1.851 217 A HA -0.119 4.189 4.320 -0.019 0.000 0.216 217 A C 2.050 179.617 177.584 -0.028 0.000 1.195 217 A CA 1.750 53.727 52.037 -0.101 0.000 0.622 217 A CB -1.089 17.760 19.000 -0.252 0.000 0.831 217 A HN 0.548 nan 8.150 nan 0.000 0.444 218 Y N -0.050 120.294 120.300 0.073 0.000 2.069 218 Y HA -0.224 4.314 4.550 -0.020 0.000 0.278 218 Y C 2.990 179.009 175.900 0.198 0.000 1.175 218 Y CA 1.084 59.298 58.100 0.190 0.000 1.134 218 Y CB -1.048 37.471 38.460 0.099 0.000 0.965 218 Y HN 0.328 nan 8.280 nan 0.000 0.498 219 A N -0.035 122.944 122.820 0.263 0.000 2.024 219 A HA -0.129 4.180 4.320 -0.019 0.000 0.220 219 A C 2.423 180.060 177.584 0.089 0.000 1.164 219 A CA 1.688 53.821 52.037 0.159 0.000 0.643 219 A CB -1.184 17.875 19.000 0.097 0.000 0.806 219 A HN 0.435 nan 8.150 nan 0.000 0.451 220 A N -0.588 122.276 122.820 0.074 0.000 2.015 220 A HA -0.129 4.180 4.320 -0.019 0.000 0.219 220 A C 1.780 179.361 177.584 -0.005 0.000 1.163 220 A CA 1.283 53.340 52.037 0.033 0.000 0.646 220 A CB -0.349 18.669 19.000 0.031 0.000 0.806 220 A HN 0.683 nan 8.150 nan 0.000 0.448 221 Q N -0.844 118.947 119.800 -0.014 0.000 2.212 221 Q HA 0.348 4.676 4.340 -0.019 0.000 0.213 221 Q C 0.669 176.466 176.000 -0.339 0.000 0.874 221 Q CA 0.103 55.813 55.803 -0.155 0.000 0.965 221 Q CB 0.000 28.656 28.738 -0.137 0.000 1.074 221 Q HN 0.725 nan 8.270 nan 0.000 0.473 222 G N 1.045 109.743 108.800 -0.170 0.000 2.295 222 G HA2 -0.288 3.661 3.960 -0.019 0.000 0.287 222 G HA3 -0.288 3.661 3.960 -0.019 0.000 0.287 222 G C -0.676 174.119 174.900 -0.174 0.000 1.055 222 G CA 0.002 45.008 45.100 -0.158 0.000 0.922 222 G HN 0.295 nan 8.290 nan 0.000 0.503 223 Y N -0.454 119.871 120.300 0.042 0.000 2.420 223 Y HA 0.580 5.118 4.550 -0.019 0.000 0.334 223 Y C 0.842 176.755 175.900 0.022 0.000 1.094 223 Y CA -1.373 56.745 58.100 0.031 0.000 1.126 223 Y CB 1.450 39.943 38.460 0.054 0.000 1.217 223 Y HN 0.093 nan 8.280 nan 0.000 0.462 224 K N 2.284 122.813 120.400 0.215 0.000 2.234 224 K HA 0.603 4.912 4.320 -0.019 0.000 0.277 224 K C -1.301 175.399 176.600 0.167 0.000 1.038 224 K CA -0.493 55.871 56.287 0.128 0.000 0.888 224 K CB 1.123 33.637 32.500 0.023 0.000 1.091 224 K HN 0.312 nan 8.250 nan 0.000 0.467 225 V N 3.990 124.007 119.914 0.173 0.000 2.680 225 V HA 0.413 4.522 4.120 -0.019 0.000 0.309 225 V C -1.050 175.006 176.094 -0.063 0.000 1.052 225 V CA -1.099 61.221 62.300 0.032 0.000 0.908 225 V CB 1.746 33.528 31.823 -0.068 0.000 1.001 225 V HN 0.531 nan 8.190 nan 0.000 0.431 226 L N 5.328 126.317 121.223 -0.391 0.000 2.343 226 L HA 0.718 5.047 4.340 -0.019 0.000 0.278 226 L C -0.727 175.807 176.870 -0.560 0.000 0.996 226 L CA -0.100 54.314 54.840 -0.711 0.000 0.831 226 L CB 1.794 43.075 42.059 -1.298 0.000 1.232 226 L HN 0.467 nan 8.230 nan 0.000 0.413 227 V N 6.623 126.191 119.914 -0.576 0.000 2.313 227 V HA 0.406 4.514 4.120 -0.019 0.000 0.278 227 V C 0.114 175.945 176.094 -0.439 0.000 1.017 227 V CA -0.542 61.447 62.300 -0.519 0.000 0.823 227 V CB 1.089 32.505 31.823 -0.678 0.000 1.010 227 V HN 0.593 nan 8.190 nan 0.000 0.443 228 L N 4.959 125.882 121.223 -0.500 0.000 2.292 228 L HA 0.568 4.897 4.340 -0.019 0.000 0.284 228 L C 0.174 176.612 176.870 -0.720 0.000 1.065 228 L CA -0.022 54.375 54.840 -0.738 0.000 0.806 228 L CB 0.979 42.390 42.059 -1.081 0.000 1.175 228 L HN 0.585 nan 8.230 nan 0.000 0.431 229 N N 3.660 121.991 118.700 -0.615 0.000 2.235 229 N HA 0.349 5.078 4.740 -0.019 0.000 0.293 229 N C -2.143 173.276 175.510 -0.152 0.000 1.083 229 N CA -1.381 51.521 53.050 -0.247 0.000 0.801 229 N CB 3.335 41.862 38.487 0.067 0.000 1.559 229 N HN 0.193 nan 8.380 nan 0.000 0.472 230 P HA -0.078 nan 4.420 nan 0.000 0.216 230 P C 0.647 178.004 177.300 0.094 0.000 1.153 230 P CA 0.792 64.026 63.100 0.223 0.000 0.844 230 P CB 0.240 32.052 31.700 0.187 0.000 0.787 231 S N -0.752 114.993 115.700 0.074 0.000 2.564 231 S HA 0.135 4.594 4.470 -0.019 0.000 0.278 231 S C 1.345 175.963 174.600 0.029 0.000 1.333 231 S CA -0.617 57.609 58.200 0.044 0.000 1.048 231 S CB 0.443 63.665 63.200 0.037 0.000 0.900 231 S HN -0.187 nan 8.310 nan 0.000 0.505 232 V N 5.261 125.183 119.914 0.014 0.000 2.535 232 V HA 0.003 4.112 4.120 -0.019 0.000 0.246 232 V C 2.646 178.733 176.094 -0.013 0.000 1.045 232 V CA 1.774 64.079 62.300 0.008 0.000 1.058 232 V CB -1.352 30.474 31.823 0.005 0.000 0.689 232 V HN 0.966 nan 8.190 nan 0.000 0.461 233 A N 0.405 123.210 122.820 -0.026 0.000 1.877 233 A HA -0.135 4.174 4.320 -0.019 0.000 0.216 233 A C 2.423 179.920 177.584 -0.145 0.000 1.186 233 A CA 2.211 54.211 52.037 -0.062 0.000 0.620 233 A CB -0.783 18.190 19.000 -0.046 0.000 0.822 233 A HN 0.538 nan 8.150 nan 0.000 0.443 234 A N -1.008 121.718 122.820 -0.157 0.000 1.845 234 A HA -0.094 4.215 4.320 -0.019 0.000 0.215 234 A C 2.293 179.698 177.584 -0.299 0.000 1.195 234 A CA 2.355 54.172 52.037 -0.367 0.000 0.616 234 A CB -1.525 17.390 19.000 -0.141 0.000 0.832 234 A HN 0.421 nan 8.150 nan 0.000 0.443 235 T N 0.649 115.223 114.554 0.033 0.000 2.721 235 T HA -0.188 4.151 4.350 -0.019 0.000 0.268 235 T C 1.749 176.473 174.700 0.039 0.000 1.038 235 T CA 1.720 63.918 62.100 0.163 0.000 1.145 235 T CB -0.442 68.497 68.868 0.118 0.000 0.858 235 T HN 0.361 nan 8.240 nan 0.000 0.459 236 L N 0.208 121.404 121.223 -0.045 0.000 2.095 236 L HA 0.073 4.402 4.340 -0.019 0.000 0.204 236 L C 3.069 179.864 176.870 -0.124 0.000 1.080 236 L CA 1.162 55.969 54.840 -0.055 0.000 0.759 236 L CB -1.080 40.954 42.059 -0.042 0.000 0.914 236 L HN 0.350 nan 8.230 nan 0.000 0.439 237 G N 0.381 109.033 108.800 -0.247 0.000 2.491 237 G HA2 -0.303 3.646 3.960 -0.019 0.000 0.218 237 G HA3 -0.303 3.646 3.960 -0.019 0.000 0.218 237 G C 1.317 176.049 174.900 -0.280 0.000 1.180 237 G CA 0.787 45.694 45.100 -0.321 0.000 0.774 237 G HN 0.180 nan 8.290 nan 0.000 0.562 238 F N 1.815 121.631 119.950 -0.223 0.000 2.161 238 F HA 0.018 4.548 4.527 0.005 0.000 0.300 238 F C 2.885 178.435 175.800 -0.416 0.000 1.089 238 F CA 0.596 58.361 58.000 -0.393 0.000 1.282 238 F CB -1.010 37.503 39.000 -0.811 0.000 1.010 238 F HN 0.187 nan 8.300 nan 0.000 0.485 239 G N -0.302 108.383 108.800 -0.192 0.000 2.446 239 G HA2 -0.221 3.728 3.960 -0.019 0.000 0.217 239 G HA3 -0.221 3.728 3.960 -0.019 0.000 0.217 239 G C 1.925 176.826 174.900 0.002 0.000 1.168 239 G CA 1.088 46.135 45.100 -0.087 0.000 0.771 239 G HN 0.479 nan 8.290 nan 0.000 0.551 240 A N -0.326 122.501 122.820 0.011 0.000 1.930 240 A HA 0.035 4.344 4.320 -0.019 0.000 0.217 240 A C 2.200 179.828 177.584 0.074 0.000 1.175 240 A CA 1.625 53.683 52.037 0.034 0.000 0.627 240 A CB -0.642 18.371 19.000 0.021 0.000 0.815 240 A HN 0.500 nan 8.150 nan 0.000 0.443 241 Y N -0.101 120.190 120.300 -0.015 0.000 2.145 241 Y HA -0.240 4.306 4.550 -0.005 0.000 0.286 241 Y C 2.332 178.283 175.900 0.086 0.000 1.145 241 Y CA 2.144 60.263 58.100 0.032 0.000 1.148 241 Y CB -0.178 38.312 38.460 0.050 0.000 0.981 241 Y HN 0.199 nan 8.280 nan 0.000 0.507 242 M N -0.156 119.528 119.600 0.140 0.000 2.149 242 M HA -0.239 4.229 4.480 -0.019 0.000 0.261 242 M C 2.207 178.536 176.300 0.047 0.000 1.064 242 M CA 1.656 57.025 55.300 0.114 0.000 1.102 242 M CB -1.357 31.338 32.600 0.159 0.000 1.369 242 M HN 0.275 nan 8.290 nan 0.000 0.408 243 S N 0.546 116.259 115.700 0.022 0.000 2.354 243 S HA -0.136 4.323 4.470 -0.019 0.000 0.219 243 S C 1.861 176.438 174.600 -0.038 0.000 1.035 243 S CA 1.264 59.470 58.200 0.010 0.000 1.037 243 S CB -0.242 62.966 63.200 0.013 0.000 0.956 243 S HN 0.475 nan 8.310 nan 0.000 0.428 244 K N 1.062 121.409 120.400 -0.089 0.000 2.288 244 K HA 0.132 4.441 4.320 -0.019 0.000 0.201 244 K C 2.102 178.574 176.600 -0.212 0.000 1.048 244 K CA 0.886 57.099 56.287 -0.124 0.000 0.956 244 K CB -0.159 32.277 32.500 -0.105 0.000 0.746 244 K HN 0.341 nan 8.250 nan 0.000 0.461 245 A N 0.340 122.955 122.820 -0.341 0.000 2.030 245 A HA -0.031 4.278 4.320 -0.019 0.000 0.215 245 A C 1.075 178.394 177.584 -0.442 0.000 1.164 245 A CA 0.694 52.452 52.037 -0.465 0.000 0.697 245 A CB -0.007 18.457 19.000 -0.893 0.000 0.827 245 A HN 0.273 nan 8.150 nan 0.000 0.457 246 H N -1.855 117.132 119.070 -0.138 0.000 2.750 246 H HA 0.246 4.790 4.556 -0.021 0.000 0.252 246 H C 1.250 176.559 175.328 -0.031 0.000 1.176 246 H CA 0.126 56.142 56.048 -0.054 0.000 0.987 246 H CB 0.279 30.035 29.762 -0.010 0.000 1.810 246 H HN 0.564 nan 8.280 nan 0.000 0.630 247 G N 2.573 111.391 108.800 0.030 0.000 2.269 247 G HA2 -0.302 3.647 3.960 -0.019 0.000 0.277 247 G HA3 -0.302 3.647 3.960 -0.019 0.000 0.277 247 G C 0.422 175.351 174.900 0.048 0.000 1.008 247 G CA 1.052 46.166 45.100 0.022 0.000 0.774 247 G HN 0.606 nan 8.290 nan 0.000 0.511 248 I N -3.453 117.161 120.570 0.074 0.000 2.498 248 I HA 0.679 4.838 4.170 -0.019 0.000 0.290 248 I C -1.136 175.029 176.117 0.079 0.000 1.032 248 I CA -1.383 59.962 61.300 0.075 0.000 1.073 248 I CB 2.070 40.124 38.000 0.090 0.000 1.251 248 I HN -0.173 nan 8.210 nan 0.000 0.426 249 D N 9.022 129.464 120.400 0.070 0.000 2.422 249 D HA 0.324 4.953 4.640 -0.019 0.000 0.227 249 D C -2.199 174.161 176.300 0.101 0.000 1.190 249 D CA -0.931 53.114 54.000 0.074 0.000 0.905 249 D CB 0.937 41.771 40.800 0.056 0.000 1.034 249 D HN 0.444 nan 8.370 nan 0.000 0.507 250 P HA 0.038 nan 4.420 nan 0.000 0.274 250 P C -0.423 176.983 177.300 0.177 0.000 1.246 250 P CA -0.547 62.675 63.100 0.204 0.000 0.795 250 P CB 0.959 32.888 31.700 0.383 0.000 1.006 251 N N 0.992 119.798 118.700 0.176 0.000 2.514 251 N HA 0.243 4.971 4.740 -0.019 0.000 0.277 251 N C -0.241 175.374 175.510 0.175 0.000 1.126 251 N CA -0.108 53.028 53.050 0.145 0.000 0.978 251 N CB 0.573 39.139 38.487 0.131 0.000 1.106 251 N HN 0.304 nan 8.380 nan 0.000 0.461 252 I N 2.207 122.858 120.570 0.135 0.000 2.406 252 I HA 0.338 4.497 4.170 -0.019 0.000 0.290 252 I C 0.215 176.392 176.117 0.101 0.000 0.999 252 I CA -0.425 60.954 61.300 0.132 0.000 1.124 252 I CB 1.269 39.328 38.000 0.098 0.000 1.289 252 I HN 0.268 nan 8.210 nan 0.000 0.441 253 R N 4.236 124.795 120.500 0.099 0.000 2.468 253 R HA 0.577 4.906 4.340 -0.019 0.000 0.302 253 R C -0.404 175.935 176.300 0.065 0.000 1.041 253 R CA -0.465 55.682 56.100 0.079 0.000 0.899 253 R CB 2.221 32.572 30.300 0.086 0.000 1.167 253 R HN 0.802 nan 8.270 nan 0.000 0.483 254 T N -2.433 112.154 114.554 0.054 0.000 2.838 254 T HA 0.395 4.733 4.350 -0.019 0.000 0.292 254 T C 1.172 175.893 174.700 0.036 0.000 1.113 254 T CA -0.408 61.717 62.100 0.041 0.000 1.008 254 T CB 1.783 70.671 68.868 0.034 0.000 1.259 254 T HN 0.365 nan 8.240 nan 0.000 0.520 255 G N 0.311 109.125 108.800 0.023 0.000 2.480 255 G HA2 -0.155 3.794 3.960 -0.019 0.000 0.216 255 G HA3 -0.155 3.794 3.960 -0.019 0.000 0.216 255 G C 1.456 176.370 174.900 0.024 0.000 1.200 255 G CA 1.834 46.944 45.100 0.018 0.000 0.782 255 G HN 1.181 nan 8.290 nan 0.000 0.554 256 V N -0.649 119.277 119.914 0.021 0.000 2.227 256 V HA 0.161 4.270 4.120 -0.019 0.000 0.238 256 V C 1.463 177.574 176.094 0.029 0.000 1.039 256 V CA 1.428 63.742 62.300 0.024 0.000 0.990 256 V CB -0.684 31.151 31.823 0.020 0.000 0.635 256 V HN 0.253 nan 8.190 nan 0.000 0.453 257 R N 0.165 120.683 120.500 0.029 0.000 2.474 257 R HA 0.557 4.886 4.340 -0.019 0.000 0.295 257 R C -1.114 175.210 176.300 0.040 0.000 0.980 257 R CA -0.190 55.930 56.100 0.033 0.000 0.934 257 R CB 1.518 31.836 30.300 0.029 0.000 1.101 257 R HN 0.606 nan 8.270 nan 0.000 0.469 258 T N 4.897 119.477 114.554 0.042 0.000 2.848 258 T HA 0.496 4.835 4.350 -0.019 0.000 0.285 258 T C -0.528 174.201 174.700 0.049 0.000 0.995 258 T CA -0.477 61.653 62.100 0.050 0.000 0.970 258 T CB 1.051 69.948 68.868 0.050 0.000 0.976 258 T HN 0.422 nan 8.240 nan 0.000 0.441 259 I N 2.637 123.242 120.570 0.058 0.000 2.478 259 I HA 0.361 4.520 4.170 -0.019 0.000 0.287 259 I C -0.284 175.871 176.117 0.064 0.000 1.042 259 I CA -0.708 60.626 61.300 0.057 0.000 1.067 259 I CB 2.241 40.275 38.000 0.057 0.000 1.233 259 I HN 0.511 nan 8.210 nan 0.000 0.431 260 T N 2.821 117.408 114.554 0.055 0.000 2.770 260 T HA 0.295 4.633 4.350 -0.019 0.000 0.283 260 T C 0.805 175.534 174.700 0.048 0.000 0.988 260 T CA -0.523 61.610 62.100 0.055 0.000 0.957 260 T CB 1.474 70.369 68.868 0.045 0.000 0.930 260 T HN 0.805 nan 8.240 nan 0.000 0.443 261 T N -0.846 113.740 114.554 0.053 0.000 2.978 261 T HA 0.426 4.765 4.350 -0.019 0.000 0.248 261 T C 1.734 176.456 174.700 0.037 0.000 1.018 261 T CA 0.617 62.745 62.100 0.046 0.000 1.026 261 T CB 0.098 68.999 68.868 0.056 0.000 1.032 261 T HN 1.014 nan 8.240 nan 0.000 0.485 262 G N 1.573 110.396 108.800 0.038 0.000 2.176 262 G HA2 0.048 3.997 3.960 -0.019 0.000 0.232 262 G HA3 0.048 3.997 3.960 -0.019 0.000 0.232 262 G C 0.352 175.268 174.900 0.026 0.000 0.986 262 G CA -0.046 45.068 45.100 0.023 0.000 0.643 262 G HN 1.145 nan 8.290 nan 0.000 0.522 263 A N 0.899 123.745 122.820 0.044 0.000 2.406 263 A HA 0.670 4.979 4.320 -0.019 0.000 0.243 263 A C 0.056 177.670 177.584 0.050 0.000 1.082 263 A CA -0.149 51.918 52.037 0.050 0.000 0.786 263 A CB 0.425 19.467 19.000 0.071 0.000 1.029 263 A HN 0.188 nan 8.150 nan 0.000 0.495 264 P HA 0.060 nan 4.420 nan 0.000 0.242 264 P C -0.167 177.179 177.300 0.077 0.000 1.197 264 P CA 0.991 64.122 63.100 0.052 0.000 0.765 264 P CB -0.015 31.717 31.700 0.054 0.000 0.936 265 I N -0.488 120.126 120.570 0.073 0.000 2.474 265 I HA 0.295 4.454 4.170 -0.019 0.000 0.294 265 I C -0.273 175.872 176.117 0.046 0.000 1.005 265 I CA -0.459 60.859 61.300 0.029 0.000 1.113 265 I CB 2.396 40.401 38.000 0.008 0.000 1.289 265 I HN -0.338 nan 8.210 nan 0.000 0.436 266 T N 4.703 119.230 114.554 -0.044 0.000 2.879 266 T HA 0.471 4.809 4.350 -0.019 0.000 0.290 266 T C -1.062 173.507 174.700 -0.219 0.000 0.993 266 T CA -0.516 61.584 62.100 0.001 0.000 0.975 266 T CB 0.761 69.731 68.868 0.169 0.000 0.981 266 T HN 0.157 nan 8.240 nan 0.000 0.439 267 Y N 1.745 122.043 120.300 -0.003 0.000 2.330 267 Y HA 0.643 5.184 4.550 -0.014 0.000 0.336 267 Y C 0.740 176.621 175.900 -0.031 0.000 1.036 267 Y CA -0.263 57.818 58.100 -0.032 0.000 1.125 267 Y CB 1.834 40.322 38.460 0.048 0.000 1.194 267 Y HN 0.643 nan 8.280 nan 0.000 0.469 268 S N 1.344 117.059 115.700 0.025 0.000 2.596 268 S HA 0.605 5.064 4.470 -0.019 0.000 0.270 268 S C -0.752 173.785 174.600 -0.106 0.000 1.155 268 S CA -0.718 57.475 58.200 -0.012 0.000 0.827 268 S CB 1.041 64.227 63.200 -0.023 0.000 1.130 268 S HN 0.689 nan 8.310 nan 0.000 0.467 269 T N 1.182 115.700 114.554 -0.060 0.000 2.918 269 T HA 0.484 4.823 4.350 -0.019 0.000 0.283 269 T C 0.701 175.352 174.700 -0.081 0.000 1.001 269 T CA -0.305 61.737 62.100 -0.096 0.000 1.041 269 T CB 0.448 69.318 68.868 0.003 0.000 1.028 269 T HN 0.606 nan 8.240 nan 0.000 0.511 270 Y N 1.732 122.029 120.300 -0.004 0.000 2.181 270 Y HA 0.048 4.585 4.550 -0.022 0.000 0.288 270 Y C 2.838 178.763 175.900 0.041 0.000 1.146 270 Y CA 1.847 59.955 58.100 0.013 0.000 1.164 270 Y CB -1.158 37.271 38.460 -0.050 0.000 0.982 270 Y HN 0.899 nan 8.280 nan 0.000 0.515 271 G N -0.155 108.743 108.800 0.164 0.000 2.491 271 G HA2 -0.375 3.574 3.960 -0.019 0.000 0.218 271 G HA3 -0.375 3.574 3.960 -0.019 0.000 0.218 271 G C 1.698 176.651 174.900 0.090 0.000 1.180 271 G CA 1.535 46.695 45.100 0.099 0.000 0.774 271 G HN 0.264 nan 8.290 nan 0.000 0.562 272 K N 0.148 120.597 120.400 0.082 0.000 2.148 272 K HA -0.013 4.296 4.320 -0.019 0.000 0.204 272 K C 2.019 178.667 176.600 0.080 0.000 1.050 272 K CA 0.861 57.193 56.287 0.075 0.000 0.942 272 K CB -0.637 31.901 32.500 0.064 0.000 0.724 272 K HN 0.267 nan 8.250 nan 0.000 0.446 273 F N 0.788 120.707 119.950 -0.052 0.000 2.102 273 F HA -0.104 4.412 4.527 -0.018 0.000 0.298 273 F C 1.495 177.237 175.800 -0.097 0.000 1.105 273 F CA 1.532 59.490 58.000 -0.070 0.000 1.239 273 F CB -0.335 38.618 39.000 -0.079 0.000 0.991 273 F HN -0.013 nan 8.300 nan 0.000 0.474 274 L N 0.149 121.199 121.223 -0.289 0.000 2.046 274 L HA -0.178 4.151 4.340 -0.019 0.000 0.208 274 L C 2.787 179.425 176.870 -0.387 0.000 1.077 274 L CA 1.251 55.743 54.840 -0.580 0.000 0.747 274 L CB -1.249 40.207 42.059 -1.006 0.000 0.896 274 L HN 0.244 nan 8.230 nan 0.000 0.432 275 A N -0.719 122.033 122.820 -0.113 0.000 2.070 275 A HA -0.200 4.109 4.320 -0.019 0.000 0.220 275 A C 1.676 179.260 177.584 -0.000 0.000 1.159 275 A CA 1.706 53.801 52.037 0.098 0.000 0.656 275 A CB -0.384 18.711 19.000 0.158 0.000 0.800 275 A HN 0.371 nan 8.150 nan 0.000 0.453 276 D N -1.638 118.699 120.400 -0.104 0.000 2.339 276 D HA 0.259 4.887 4.640 -0.019 0.000 0.217 276 D C 1.383 177.593 176.300 -0.150 0.000 1.050 276 D CA 1.095 55.038 54.000 -0.095 0.000 0.856 276 D CB 0.332 41.087 40.800 -0.075 0.000 0.922 276 D HN 0.576 nan 8.370 nan 0.000 0.518 277 G N -0.128 108.537 108.800 -0.226 0.000 2.179 277 G HA2 -0.084 3.864 3.960 -0.019 0.000 0.220 277 G HA3 -0.084 3.864 3.960 -0.019 0.000 0.220 277 G C 0.852 175.540 174.900 -0.354 0.000 0.990 277 G CA 0.083 45.054 45.100 -0.216 0.000 0.646 277 G HN 0.818 nan 8.290 nan 0.000 0.517 278 G N -1.393 106.989 108.800 -0.697 0.000 2.484 278 G HA2 0.040 3.989 3.960 -0.019 0.000 0.225 278 G HA3 0.040 3.989 3.960 -0.019 0.000 0.225 278 G C 0.428 175.030 174.900 -0.496 0.000 1.250 278 G CA 0.199 44.679 45.100 -1.032 0.000 0.926 278 G HN 1.545 nan 8.290 nan 0.000 0.581 279 C N 2.084 121.367 119.300 -0.029 0.000 2.651 279 C HA 0.534 4.983 4.460 -0.019 0.000 0.410 279 C C 1.455 176.490 174.990 0.075 0.000 1.372 279 C CA 0.378 59.496 59.018 0.167 0.000 1.707 279 C CB -1.027 26.813 27.740 0.167 0.000 2.501 279 C HN 1.183 nan 8.230 nan 0.000 0.598 280 S N 3.168 118.940 115.700 0.121 0.000 2.489 280 S HA 0.490 4.949 4.470 -0.019 0.000 0.277 280 S C 0.437 175.066 174.600 0.049 0.000 1.230 280 S CA -0.368 57.870 58.200 0.064 0.000 1.053 280 S CB 1.048 64.291 63.200 0.072 0.000 0.955 280 S HN 1.097 nan 8.310 nan 0.000 0.488 281 G N 1.810 110.619 108.800 0.015 0.000 2.109 281 G HA2 0.388 4.337 3.960 -0.019 0.000 0.249 281 G HA3 0.388 4.337 3.960 -0.019 0.000 0.249 281 G C 0.981 175.876 174.900 -0.007 0.000 1.126 281 G CA -0.156 44.945 45.100 0.002 0.000 0.923 281 G HN 1.988 nan 8.290 nan 0.000 0.439 282 G N 1.038 109.834 108.800 -0.006 0.000 2.296 282 G HA2 0.199 4.147 3.960 -0.019 0.000 0.263 282 G HA3 0.199 4.147 3.960 -0.019 0.000 0.263 282 G C 0.800 175.658 174.900 -0.070 0.000 0.887 282 G CA 0.606 45.692 45.100 -0.024 0.000 1.318 282 G HN 2.008 nan 8.290 nan 0.000 0.403 283 A N 1.170 123.927 122.820 -0.104 0.000 2.334 283 A HA 0.636 4.944 4.320 -0.019 0.000 0.184 283 A C 0.134 177.321 177.584 -0.661 0.000 1.594 283 A CA 0.611 52.436 52.037 -0.353 0.000 1.162 283 A CB 0.867 19.679 19.000 -0.313 0.000 1.426 283 A HN 0.989 nan 8.150 nan 0.000 0.494 284 Y N -0.360 119.937 120.300 -0.005 0.000 2.513 284 Y HA 0.415 4.955 4.550 -0.017 0.000 0.340 284 Y C -0.051 175.828 175.900 -0.035 0.000 1.055 284 Y CA -1.044 57.040 58.100 -0.027 0.000 1.020 284 Y CB 1.626 40.056 38.460 -0.051 0.000 1.301 284 Y HN 0.058 nan 8.280 nan 0.000 0.453 285 D N 1.598 122.054 120.400 0.094 0.000 2.277 285 D HA 0.196 4.825 4.640 -0.019 0.000 0.209 285 D C -0.019 176.200 176.300 -0.135 0.000 0.970 285 D CA 1.257 55.253 54.000 -0.007 0.000 0.874 285 D CB 1.142 41.947 40.800 0.008 0.000 0.982 285 D HN 0.348 nan 8.370 nan 0.000 0.504 286 I N 1.262 121.729 120.570 -0.173 0.000 2.499 286 I HA 0.308 4.467 4.170 -0.019 0.000 0.288 286 I C -0.786 175.173 176.117 -0.263 0.000 1.048 286 I CA -0.569 60.535 61.300 -0.328 0.000 1.062 286 I CB 2.838 40.446 38.000 -0.654 0.000 1.238 286 I HN -0.333 nan 8.210 nan 0.000 0.426 287 I N 6.904 127.322 120.570 -0.253 0.000 2.382 287 I HA 0.431 4.590 4.170 -0.019 0.000 0.285 287 I C -0.433 175.518 176.117 -0.276 0.000 1.007 287 I CA -0.435 60.693 61.300 -0.287 0.000 1.142 287 I CB 1.455 39.311 38.000 -0.240 0.000 1.289 287 I HN 0.353 nan 8.210 nan 0.000 0.453 288 I N 5.445 125.835 120.570 -0.300 0.000 2.331 288 I HA 0.244 4.402 4.170 -0.019 0.000 0.292 288 I C -0.329 175.659 176.117 -0.216 0.000 0.998 288 I CA -0.373 60.786 61.300 -0.234 0.000 1.267 288 I CB 1.325 39.197 38.000 -0.215 0.000 1.386 288 I HN 0.560 nan 8.210 nan 0.000 0.476 289 C N 5.090 124.318 119.300 -0.120 0.000 2.176 289 C HA 0.243 4.692 4.460 -0.019 0.000 0.329 289 C C 0.411 175.428 174.990 0.045 0.000 1.113 289 C CA -0.582 58.437 59.018 0.001 0.000 1.562 289 C CB -0.837 26.935 27.740 0.053 0.000 2.040 289 C HN 0.601 nan 8.230 nan 0.000 0.460 290 D N 2.048 122.454 120.400 0.009 0.000 2.339 290 D HA 0.113 4.742 4.640 -0.019 0.000 0.245 290 D C 0.736 177.116 176.300 0.134 0.000 1.115 290 D CA 0.696 54.719 54.000 0.039 0.000 0.917 290 D CB 0.700 41.480 40.800 -0.034 0.000 1.192 290 D HN 0.581 nan 8.370 nan 0.000 0.428 291 E N 1.077 121.367 120.200 0.149 0.000 2.440 291 E HA -0.238 4.101 4.350 -0.019 0.000 0.246 291 E C 1.272 177.848 176.600 -0.041 0.000 1.165 291 E CA 0.684 57.162 56.400 0.130 0.000 0.726 291 E CB -2.466 27.277 29.700 0.073 0.000 1.271 291 E HN 0.606 nan 8.360 nan 0.000 0.397 292 C N -0.404 118.948 119.300 0.087 0.000 2.460 292 C HA -0.047 4.402 4.460 -0.019 0.000 0.291 292 C C 2.082 177.087 174.990 0.025 0.000 1.493 292 C CA 0.648 59.688 59.018 0.038 0.000 1.748 292 C CB -1.409 26.376 27.740 0.075 0.000 1.656 292 C HN 0.566 nan 8.230 nan 0.000 0.576 293 H N -0.605 118.495 119.070 0.051 0.000 2.551 293 H HA 0.179 4.719 4.556 -0.025 0.000 0.266 293 H C 0.596 175.943 175.328 0.032 0.000 0.964 293 H CA 0.433 56.508 56.048 0.045 0.000 1.180 293 H CB -0.678 29.100 29.762 0.027 0.000 1.408 293 H HN 0.424 nan 8.280 nan 0.000 0.563 294 S N 2.414 117.776 115.700 -0.564 0.000 2.546 294 S HA 0.029 4.488 4.470 -0.019 0.000 0.290 294 S C 0.947 175.405 174.600 -0.236 0.000 1.262 294 S CA 0.511 58.490 58.200 -0.370 0.000 1.083 294 S CB 0.548 63.546 63.200 -0.336 0.000 0.859 294 S HN 0.649 nan 8.310 nan 0.000 0.495 295 T N -0.617 113.826 114.554 -0.185 0.000 3.260 295 T HA 0.136 4.475 4.350 -0.019 0.000 0.254 295 T C -0.045 174.431 174.700 -0.373 0.000 0.951 295 T CA -0.868 61.048 62.100 -0.307 0.000 0.918 295 T CB -0.550 68.260 68.868 -0.097 0.000 1.098 295 T HN 0.679 nan 8.240 nan 0.000 0.563 296 D N 0.757 120.966 120.400 -0.318 0.000 2.193 296 D HA 0.178 4.806 4.640 -0.019 0.000 0.249 296 D C 1.298 177.388 176.300 -0.351 0.000 1.034 296 D CA -0.294 53.541 54.000 -0.276 0.000 0.902 296 D CB 1.950 42.636 40.800 -0.190 0.000 1.182 296 D HN 0.215 nan 8.370 nan 0.000 0.436 297 S N 2.324 117.838 115.700 -0.310 0.000 2.368 297 S HA -0.294 4.164 4.470 -0.019 0.000 0.226 297 S C 1.773 176.202 174.600 -0.285 0.000 1.044 297 S CA 2.014 60.024 58.200 -0.316 0.000 1.062 297 S CB -1.329 61.717 63.200 -0.257 0.000 0.931 297 S HN 0.662 nan 8.310 nan 0.000 0.440 298 T N 1.856 116.287 114.554 -0.205 0.000 2.699 298 T HA -0.119 4.220 4.350 -0.019 0.000 0.268 298 T C 2.033 176.577 174.700 -0.259 0.000 1.036 298 T CA 2.047 64.057 62.100 -0.149 0.000 1.147 298 T CB -1.168 67.659 68.868 -0.069 0.000 0.862 298 T HN 0.624 nan 8.240 nan 0.000 0.446 299 T N 1.938 116.269 114.554 -0.372 0.000 2.737 299 T HA 0.074 4.413 4.350 -0.019 0.000 0.265 299 T C 2.018 176.322 174.700 -0.661 0.000 1.038 299 T CA 0.851 62.522 62.100 -0.716 0.000 1.144 299 T CB -0.390 68.143 68.868 -0.559 0.000 0.866 299 T HN 0.323 nan 8.240 nan 0.000 0.434 300 I N 0.721 120.953 120.570 -0.563 0.000 2.163 300 I HA -0.140 4.019 4.170 -0.019 0.000 0.243 300 I C 2.394 178.201 176.117 -0.517 0.000 1.085 300 I CA 1.212 62.087 61.300 -0.708 0.000 1.347 300 I CB -0.361 37.061 38.000 -0.964 0.000 1.044 300 I HN 0.200 nan 8.210 nan 0.000 0.408 301 L N 0.459 121.443 121.223 -0.399 0.000 2.141 301 L HA -0.128 4.201 4.340 -0.019 0.000 0.209 301 L C 2.507 179.270 176.870 -0.178 0.000 1.094 301 L CA 1.504 56.177 54.840 -0.277 0.000 0.763 301 L CB -0.718 41.194 42.059 -0.245 0.000 0.908 301 L HN 0.306 nan 8.230 nan 0.000 0.437 302 G N 0.109 108.790 108.800 -0.198 0.000 2.414 302 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.215 302 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.215 302 G C 1.530 176.434 174.900 0.007 0.000 1.188 302 G CA 0.627 45.727 45.100 0.001 0.000 0.783 302 G HN 0.291 nan 8.290 nan 0.000 0.537 303 I N 1.336 121.809 120.570 -0.162 0.000 2.208 303 I HA -0.127 4.032 4.170 -0.019 0.000 0.245 303 I C 3.049 179.226 176.117 0.101 0.000 1.097 303 I CA 1.078 62.371 61.300 -0.013 0.000 1.363 303 I CB -0.439 37.584 38.000 0.039 0.000 1.051 303 I HN 0.273 nan 8.210 nan 0.000 0.413 304 G N -0.124 108.756 108.800 0.134 0.000 2.448 304 G HA2 -0.201 3.748 3.960 -0.019 0.000 0.219 304 G HA3 -0.201 3.748 3.960 -0.019 0.000 0.219 304 G C 1.621 176.564 174.900 0.073 0.000 1.127 304 G CA 1.277 46.460 45.100 0.137 0.000 0.766 304 G HN 0.295 nan 8.290 nan 0.000 0.552 305 T N 0.665 115.263 114.554 0.074 0.000 2.812 305 T HA -0.057 4.282 4.350 -0.019 0.000 0.264 305 T C 2.584 177.375 174.700 0.151 0.000 1.042 305 T CA 1.034 63.196 62.100 0.103 0.000 1.140 305 T CB -0.138 68.820 68.868 0.149 0.000 0.870 305 T HN 0.076 nan 8.240 nan 0.000 0.445 306 V N 1.886 121.900 119.914 0.167 0.000 2.343 306 V HA -0.079 4.030 4.120 -0.019 0.000 0.247 306 V C 2.370 178.506 176.094 0.069 0.000 1.051 306 V CA 1.386 63.746 62.300 0.100 0.000 1.036 306 V CB -0.713 31.090 31.823 -0.033 0.000 0.654 306 V HN 0.462 nan 8.190 nan 0.000 0.451 307 L N 0.087 121.349 121.223 0.066 0.000 2.456 307 L HA -0.106 4.222 4.340 -0.019 0.000 0.224 307 L C 1.931 178.823 176.870 0.037 0.000 1.148 307 L CA 1.473 56.356 54.840 0.072 0.000 0.825 307 L CB -0.407 41.685 42.059 0.055 0.000 0.937 307 L HN 0.429 nan 8.230 nan 0.000 0.450 308 D N -1.143 119.269 120.400 0.019 0.000 2.423 308 D HA -0.059 4.569 4.640 -0.019 0.000 0.212 308 D C 1.828 178.098 176.300 -0.050 0.000 1.060 308 D CA 0.471 54.463 54.000 -0.013 0.000 0.872 308 D CB 0.480 41.283 40.800 0.004 0.000 1.012 308 D HN 0.216 nan 8.370 nan 0.000 0.503 309 Q N -0.554 119.225 119.800 -0.034 0.000 2.214 309 Q HA 0.388 4.717 4.340 -0.019 0.000 0.229 309 Q C 1.745 177.695 176.000 -0.084 0.000 0.835 309 Q CA 0.287 56.062 55.803 -0.047 0.000 0.953 309 Q CB 0.967 29.710 28.738 0.009 0.000 1.131 309 Q HN 0.178 nan 8.270 nan 0.000 0.501 310 A N 2.235 124.989 122.820 -0.110 0.000 1.849 310 A HA -0.304 4.005 4.320 -0.019 0.000 0.217 310 A C 1.980 179.351 177.584 -0.356 0.000 1.202 310 A CA 2.009 53.968 52.037 -0.131 0.000 0.629 310 A CB -0.568 18.446 19.000 0.023 0.000 0.834 310 A HN 0.421 nan 8.150 nan 0.000 0.447 311 E N -1.055 118.594 120.200 -0.918 0.000 2.058 311 E HA -0.178 4.160 4.350 -0.019 0.000 0.194 311 E C 1.982 178.370 176.600 -0.352 0.000 0.997 311 E CA 1.831 57.682 56.400 -0.915 0.000 0.801 311 E CB -0.240 28.742 29.700 -1.196 0.000 0.746 311 E HN 0.574 nan 8.360 nan 0.000 0.450 312 T N 0.374 114.767 114.554 -0.269 0.000 2.881 312 T HA -0.087 4.252 4.350 -0.019 0.000 0.270 312 T C 1.724 176.371 174.700 -0.089 0.000 1.068 312 T CA 1.018 63.034 62.100 -0.140 0.000 1.131 312 T CB -0.174 68.630 68.868 -0.107 0.000 0.871 312 T HN 0.317 nan 8.240 nan 0.000 0.479 313 A N 0.354 123.124 122.820 -0.082 0.000 2.119 313 A HA 0.474 4.783 4.320 -0.019 0.000 0.216 313 A C 2.150 179.730 177.584 -0.007 0.000 1.152 313 A CA 1.264 53.288 52.037 -0.021 0.000 0.708 313 A CB -0.567 18.447 19.000 0.023 0.000 0.805 313 A HN 0.706 nan 8.150 nan 0.000 0.460 314 G N -2.338 106.448 108.800 -0.024 0.000 2.231 314 G HA2 0.173 4.122 3.960 -0.019 0.000 0.206 314 G HA3 0.173 4.122 3.960 -0.019 0.000 0.206 314 G C 0.513 175.440 174.900 0.045 0.000 0.996 314 G CA 0.106 45.210 45.100 0.007 0.000 0.645 314 G HN 1.524 nan 8.290 nan 0.000 0.498 315 A N 0.447 123.307 122.820 0.066 0.000 2.531 315 A HA 0.567 4.876 4.320 -0.019 0.000 0.236 315 A C 1.401 179.119 177.584 0.224 0.000 1.062 315 A CA 0.808 52.919 52.037 0.123 0.000 0.760 315 A CB 0.238 19.328 19.000 0.150 0.000 0.995 315 A HN 0.297 nan 8.150 nan 0.000 0.501 316 R N -0.058 120.505 120.500 0.104 0.000 2.334 316 R HA 0.296 4.625 4.340 -0.019 0.000 0.212 316 R C -0.695 175.534 176.300 -0.118 0.000 0.897 316 R CA 0.168 56.304 56.100 0.059 0.000 1.056 316 R CB -0.292 29.994 30.300 -0.023 0.000 1.046 316 R HN 0.638 nan 8.270 nan 0.000 0.513 317 L N -0.880 120.241 121.223 -0.170 0.000 2.612 317 L HA 0.415 4.743 4.340 -0.019 0.000 0.256 317 L C -1.821 174.882 176.870 -0.280 0.000 0.949 317 L CA -0.741 53.887 54.840 -0.353 0.000 0.867 317 L CB 2.413 44.244 42.059 -0.380 0.000 1.417 317 L HN -0.269 nan 8.230 nan 0.000 0.414 318 V N 4.394 124.111 119.914 -0.329 0.000 2.525 318 V HA 0.629 4.738 4.120 -0.019 0.000 0.299 318 V C -0.849 175.093 176.094 -0.253 0.000 1.034 318 V CA -0.633 61.534 62.300 -0.221 0.000 0.863 318 V CB 2.051 33.812 31.823 -0.103 0.000 0.999 318 V HN 0.532 nan 8.190 nan 0.000 0.423 319 V N 6.379 126.160 119.914 -0.221 0.000 2.398 319 V HA 0.443 4.552 4.120 -0.019 0.000 0.286 319 V C -0.038 175.964 176.094 -0.153 0.000 1.026 319 V CA -0.497 61.688 62.300 -0.190 0.000 0.868 319 V CB 1.741 33.480 31.823 -0.140 0.000 0.982 319 V HN 0.669 nan 8.190 nan 0.000 0.443 320 L N 5.094 126.213 121.223 -0.174 0.000 2.397 320 L HA 0.574 4.903 4.340 -0.019 0.000 0.263 320 L C 0.713 177.598 176.870 0.026 0.000 1.136 320 L CA -0.175 54.609 54.840 -0.093 0.000 1.019 320 L CB 0.552 42.503 42.059 -0.180 0.000 1.352 320 L HN 0.725 nan 8.230 nan 0.000 0.420 321 A N 1.938 124.778 122.820 0.033 0.000 2.366 321 A HA 0.673 4.982 4.320 -0.019 0.000 0.272 321 A C 0.146 177.816 177.584 0.142 0.000 1.135 321 A CA -0.065 52.020 52.037 0.079 0.000 0.804 321 A CB 1.025 20.043 19.000 0.030 0.000 1.064 321 A HN 0.494 nan 8.150 nan 0.000 0.499 322 T N 0.196 114.860 114.554 0.184 0.000 2.886 322 T HA 0.512 4.851 4.350 -0.019 0.000 0.330 322 T C 0.248 175.010 174.700 0.104 0.000 1.488 322 T CA 0.362 62.578 62.100 0.194 0.000 1.054 322 T CB 1.203 70.216 68.868 0.241 0.000 1.348 322 T HN 1.386 nan 8.240 nan 0.000 0.489 323 A N 1.597 124.421 122.820 0.006 0.000 2.303 323 A HA 0.403 4.711 4.320 -0.019 0.000 0.217 323 A C 0.805 178.308 177.584 -0.135 0.000 1.205 323 A CA 0.768 52.777 52.037 -0.046 0.000 0.875 323 A CB 0.054 19.027 19.000 -0.043 0.000 0.910 323 A HN 0.995 nan 8.150 nan 0.000 0.501 324 T N -0.394 114.022 114.554 -0.229 0.000 3.317 324 T HA 0.489 4.828 4.350 -0.019 0.000 0.361 324 T C -3.088 171.492 174.700 -0.199 0.000 1.499 324 T CA -1.758 60.192 62.100 -0.250 0.000 1.529 324 T CB 0.980 69.638 68.868 -0.350 0.000 0.997 324 T HN -0.065 nan 8.240 nan 0.000 0.624 325 P HA 0.203 nan 4.420 nan 0.000 0.269 325 P C -2.531 174.678 177.300 -0.153 0.000 1.217 325 P CA -1.010 61.913 63.100 -0.295 0.000 0.783 325 P CB -0.399 30.918 31.700 -0.640 0.000 0.898 326 P HA 0.039 nan 4.420 nan 0.000 0.262 326 P C 0.798 178.061 177.300 -0.061 0.000 1.182 326 P CA 1.565 64.642 63.100 -0.039 0.000 0.761 326 P CB -0.064 31.626 31.700 -0.016 0.000 0.795 327 G N 1.482 110.258 108.800 -0.041 0.000 2.141 327 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.231 327 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.231 327 G C 0.390 175.256 174.900 -0.057 0.000 0.984 327 G CA -0.184 44.889 45.100 -0.045 0.000 0.660 327 G HN 0.547 nan 8.290 nan 0.000 0.525 328 S N -0.825 114.834 115.700 -0.068 0.000 2.600 328 S HA 0.648 5.106 4.470 -0.019 0.000 0.265 328 S C 0.444 175.006 174.600 -0.063 0.000 1.325 328 S CA 0.333 58.486 58.200 -0.078 0.000 1.002 328 S CB 1.931 65.070 63.200 -0.102 0.000 0.921 328 S HN 1.562 nan 8.310 nan 0.000 0.554 329 V N -0.781 119.093 119.914 -0.065 0.000 2.777 329 V HA 0.481 4.589 4.120 -0.019 0.000 0.306 329 V C -0.063 175.989 176.094 -0.069 0.000 1.112 329 V CA -1.110 61.154 62.300 -0.061 0.000 0.917 329 V CB 0.922 32.715 31.823 -0.050 0.000 1.018 329 V HN 0.740 nan 8.190 nan 0.000 0.426 330 T N 3.629 118.136 114.554 -0.078 0.000 2.903 330 T HA 0.319 4.658 4.350 -0.019 0.000 0.299 330 T C 0.082 174.735 174.700 -0.077 0.000 1.041 330 T CA 0.546 62.591 62.100 -0.091 0.000 1.138 330 T CB 0.346 69.141 68.868 -0.120 0.000 1.040 330 T HN 0.831 nan 8.240 nan 0.000 0.524 331 V N 5.922 125.795 119.914 -0.068 0.000 2.680 331 V HA 0.385 4.494 4.120 -0.019 0.000 0.309 331 V C -2.096 173.976 176.094 -0.037 0.000 1.052 331 V CA -2.195 60.074 62.300 -0.051 0.000 0.908 331 V CB 1.418 33.211 31.823 -0.050 0.000 1.001 331 V HN 0.685 nan 8.190 nan 0.000 0.431 332 P HA 0.055 nan 4.420 nan 0.000 0.264 332 P C -0.745 176.576 177.300 0.035 0.000 1.179 332 P CA 0.334 63.439 63.100 0.009 0.000 0.763 332 P CB 0.136 31.842 31.700 0.010 0.000 0.806 333 H N 3.668 122.717 119.070 -0.035 0.000 2.469 333 H HA 0.252 4.798 4.556 -0.018 0.000 0.342 333 H C -1.858 173.466 175.328 -0.007 0.000 1.115 333 H CA -2.260 53.771 56.048 -0.028 0.000 1.204 333 H CB 1.564 31.302 29.762 -0.041 0.000 1.492 333 H HN 0.204 nan 8.280 nan 0.000 0.499 334 P HA -0.163 nan 4.420 nan 0.000 0.214 334 P C 0.628 178.060 177.300 0.220 0.000 1.169 334 P CA 1.302 64.445 63.100 0.072 0.000 0.908 334 P CB 0.404 32.063 31.700 -0.070 0.000 0.791 335 N N -0.449 118.496 118.700 0.408 0.000 2.413 335 N HA 0.116 4.844 4.740 -0.019 0.000 0.207 335 N C 0.046 175.616 175.510 0.101 0.000 1.206 335 N CA 0.499 53.672 53.050 0.205 0.000 0.832 335 N CB -0.107 38.480 38.487 0.167 0.000 1.037 335 N HN 0.281 nan 8.380 nan 0.000 0.467 336 I N 0.164 120.815 120.570 0.135 0.000 2.569 336 I HA 0.198 4.357 4.170 -0.019 0.000 0.290 336 I C -0.492 175.690 176.117 0.108 0.000 1.088 336 I CA -0.799 60.537 61.300 0.060 0.000 1.047 336 I CB 2.614 40.586 38.000 -0.048 0.000 1.237 336 I HN -0.216 nan 8.210 nan 0.000 0.421 337 E N 5.346 125.620 120.200 0.122 0.000 2.145 337 E HA 0.315 4.653 4.350 -0.019 0.000 0.262 337 E C -1.130 175.589 176.600 0.197 0.000 0.883 337 E CA -0.421 56.060 56.400 0.135 0.000 0.748 337 E CB 1.095 30.859 29.700 0.106 0.000 1.140 337 E HN 0.422 nan 8.360 nan 0.000 0.417 338 E N 2.539 122.886 120.200 0.244 0.000 2.229 338 E HA 0.338 4.677 4.350 -0.019 0.000 0.283 338 E C -0.899 175.929 176.600 0.381 0.000 1.030 338 E CA -0.547 56.096 56.400 0.405 0.000 0.836 338 E CB 1.515 31.474 29.700 0.430 0.000 1.068 338 E HN 0.206 nan 8.360 nan 0.000 0.401 339 V N 2.499 122.590 119.914 0.295 0.000 2.531 339 V HA 0.494 4.603 4.120 -0.019 0.000 0.301 339 V C 0.250 176.128 176.094 -0.359 0.000 1.034 339 V CA -0.909 61.420 62.300 0.049 0.000 0.865 339 V CB 1.548 33.363 31.823 -0.013 0.000 0.995 339 V HN 0.823 nan 8.190 nan 0.000 0.424 340 A N 5.318 127.769 122.820 -0.616 0.000 2.310 340 A HA 0.794 5.103 4.320 -0.019 0.000 0.260 340 A C -0.381 176.856 177.584 -0.578 0.000 1.112 340 A CA -0.290 51.052 52.037 -1.158 0.000 0.804 340 A CB 0.352 18.926 19.000 -0.710 0.000 1.081 340 A HN 0.784 nan 8.150 nan 0.000 0.499 341 L N 0.550 121.489 121.223 -0.473 0.000 2.334 341 L HA 0.546 4.875 4.340 -0.019 0.000 0.273 341 L C 0.517 177.299 176.870 -0.147 0.000 1.013 341 L CA -0.463 54.228 54.840 -0.249 0.000 0.816 341 L CB 2.032 43.980 42.059 -0.185 0.000 1.278 341 L HN 0.944 nan 8.230 nan 0.000 0.431 342 S N -0.263 115.377 115.700 -0.100 0.000 2.806 342 S HA 0.388 4.846 4.470 -0.019 0.000 0.315 342 S C 0.756 175.336 174.600 -0.033 0.000 1.127 342 S CA -0.522 57.643 58.200 -0.058 0.000 0.918 342 S CB 1.574 64.741 63.200 -0.054 0.000 1.240 342 S HN 0.489 nan 8.310 nan 0.000 0.552 343 S N 0.867 116.556 115.700 -0.019 0.000 2.382 343 S HA -0.005 4.454 4.470 -0.019 0.000 0.228 343 S C 0.711 175.302 174.600 -0.014 0.000 1.027 343 S CA 1.180 59.375 58.200 -0.008 0.000 0.991 343 S CB -0.796 62.400 63.200 -0.005 0.000 0.823 343 S HN 0.849 nan 8.310 nan 0.000 0.469 344 T N 2.340 116.880 114.554 -0.023 0.000 2.871 344 T HA 0.465 4.803 4.350 -0.019 0.000 0.296 344 T C 0.411 175.090 174.700 -0.035 0.000 0.998 344 T CA 0.566 62.650 62.100 -0.027 0.000 1.162 344 T CB 0.448 69.297 68.868 -0.032 0.000 0.947 344 T HN 0.550 nan 8.240 nan 0.000 0.536 345 G N 2.387 111.169 108.800 -0.030 0.000 2.318 345 G HA2 0.240 4.189 3.960 -0.019 0.000 0.302 345 G HA3 0.240 4.189 3.960 -0.019 0.000 0.302 345 G C -0.043 174.843 174.900 -0.024 0.000 1.633 345 G CA -0.739 44.339 45.100 -0.037 0.000 0.965 345 G HN 0.480 nan 8.290 nan 0.000 0.698 346 E N 0.382 120.566 120.200 -0.026 0.000 2.474 346 E HA 0.139 4.478 4.350 -0.019 0.000 0.195 346 E C 0.516 177.111 176.600 -0.008 0.000 1.039 346 E CA 0.215 56.606 56.400 -0.015 0.000 0.881 346 E CB 0.823 30.514 29.700 -0.016 0.000 0.970 346 E HN 0.341 nan 8.360 nan 0.000 0.486 347 I N 2.869 123.433 120.570 -0.010 0.000 2.420 347 I HA 0.330 4.488 4.170 -0.019 0.000 0.282 347 I C -2.662 173.485 176.117 0.049 0.000 1.019 347 I CA -2.901 58.406 61.300 0.012 0.000 1.130 347 I CB 1.396 39.391 38.000 -0.008 0.000 1.262 347 I HN -0.294 nan 8.210 nan 0.000 0.454 348 P HA 0.166 nan 4.420 nan 0.000 0.268 348 P C -0.460 176.963 177.300 0.206 0.000 1.204 348 P CA 0.333 63.488 63.100 0.092 0.000 0.768 348 P CB 0.949 32.672 31.700 0.039 0.000 0.842 349 F N 2.217 122.164 119.950 -0.004 0.000 3.114 349 F HA 0.402 4.916 4.527 -0.022 0.000 0.195 349 F C 0.129 175.920 175.800 -0.015 0.000 1.540 349 F CA -0.468 57.562 58.000 0.051 0.000 0.910 349 F CB -0.045 39.038 39.000 0.138 0.000 1.972 349 F HN 0.126 nan 8.300 nan 0.000 0.385 350 Y N 1.239 121.409 120.300 -0.217 0.000 2.845 350 Y HA 0.453 4.993 4.550 -0.017 0.000 0.385 350 Y C 0.841 176.706 175.900 -0.057 0.000 1.133 350 Y CA -0.137 57.824 58.100 -0.231 0.000 1.660 350 Y CB 0.377 38.611 38.460 -0.376 0.000 1.683 350 Y HN 0.612 nan 8.280 nan 0.000 0.503 351 G N -0.176 108.671 108.800 0.079 0.000 2.231 351 G HA2 -0.213 3.736 3.960 -0.019 0.000 0.206 351 G HA3 -0.213 3.736 3.960 -0.019 0.000 0.206 351 G C 0.240 175.190 174.900 0.083 0.000 0.996 351 G CA -0.346 44.795 45.100 0.068 0.000 0.645 351 G HN 0.330 nan 8.290 nan 0.000 0.498 352 K N -0.247 120.237 120.400 0.141 0.000 2.126 352 K HA 0.966 5.275 4.320 -0.019 0.000 0.245 352 K C -0.046 176.632 176.600 0.130 0.000 1.068 352 K CA 0.261 56.615 56.287 0.112 0.000 0.877 352 K CB 1.406 33.965 32.500 0.098 0.000 1.406 352 K HN 0.934 nan 8.250 nan 0.000 0.490 353 A N 0.146 123.001 122.820 0.058 0.000 2.479 353 A HA 0.815 5.124 4.320 -0.019 0.000 0.296 353 A C -1.348 176.199 177.584 -0.063 0.000 1.121 353 A CA -0.658 51.395 52.037 0.026 0.000 0.743 353 A CB 0.808 19.810 19.000 0.004 0.000 1.323 353 A HN 0.493 nan 8.150 nan 0.000 0.415 354 I N 1.336 121.846 120.570 -0.100 0.000 2.411 354 I HA 0.307 4.466 4.170 -0.019 0.000 0.284 354 I C -2.562 173.479 176.117 -0.127 0.000 1.012 354 I CA -2.076 59.117 61.300 -0.179 0.000 1.119 354 I CB 2.149 39.978 38.000 -0.285 0.000 1.261 354 I HN 0.302 nan 8.210 nan 0.000 0.448 355 P HA 0.014 nan 4.420 nan 0.000 0.263 355 P C 0.871 178.113 177.300 -0.097 0.000 1.195 355 P CA 0.046 63.091 63.100 -0.091 0.000 0.762 355 P CB 0.735 32.383 31.700 -0.087 0.000 0.799 356 I N 4.983 125.511 120.570 -0.069 0.000 2.194 356 I HA -0.313 3.845 4.170 -0.019 0.000 0.246 356 I C 1.644 177.722 176.117 -0.065 0.000 1.093 356 I CA 1.972 63.235 61.300 -0.061 0.000 1.355 356 I CB -0.436 37.543 38.000 -0.036 0.000 1.046 356 I HN 0.353 nan 8.210 nan 0.000 0.413 357 E N -1.258 118.908 120.200 -0.056 0.000 2.347 357 E HA -0.124 4.215 4.350 -0.019 0.000 0.196 357 E C 1.867 178.425 176.600 -0.070 0.000 1.008 357 E CA 1.387 57.759 56.400 -0.046 0.000 0.852 357 E CB -1.273 28.409 29.700 -0.031 0.000 0.783 357 E HN 0.368 nan 8.360 nan 0.000 0.505 358 T N 1.011 115.497 114.554 -0.113 0.000 2.867 358 T HA -0.008 4.331 4.350 -0.019 0.000 0.268 358 T C 1.490 175.999 174.700 -0.318 0.000 1.057 358 T CA 1.442 63.441 62.100 -0.168 0.000 1.136 358 T CB -0.250 68.507 68.868 -0.185 0.000 0.874 358 T HN 0.529 nan 8.240 nan 0.000 0.466 359 I N -2.148 118.231 120.570 -0.319 0.000 4.050 359 I HA 0.463 4.622 4.170 -0.019 0.000 0.327 359 I C 1.682 177.749 176.117 -0.084 0.000 1.473 359 I CA -0.344 60.664 61.300 -0.486 0.000 1.124 359 I CB 0.051 37.819 38.000 -0.386 0.000 1.129 359 I HN -0.070 nan 8.210 nan 0.000 0.428 360 K N 2.375 122.752 120.400 -0.039 0.000 2.044 360 K HA -0.030 4.279 4.320 -0.019 0.000 0.210 360 K C 0.990 177.636 176.600 0.077 0.000 1.049 360 K CA 1.729 58.027 56.287 0.018 0.000 0.927 360 K CB -0.072 32.432 32.500 0.006 0.000 0.713 360 K HN 0.572 nan 8.250 nan 0.000 0.443 361 G N -1.138 107.740 108.800 0.130 0.000 2.519 361 G HA2 0.544 4.493 3.960 -0.019 0.000 0.307 361 G HA3 0.544 4.493 3.960 -0.019 0.000 0.307 361 G C -0.681 174.333 174.900 0.191 0.000 1.266 361 G CA -0.220 44.958 45.100 0.129 0.000 0.970 361 G HN 0.548 nan 8.290 nan 0.000 0.481 362 G N 0.006 108.834 108.800 0.048 0.000 2.655 362 G HA2 -0.033 3.915 3.960 -0.019 0.000 0.680 362 G HA3 -0.033 3.915 3.960 -0.019 0.000 0.680 362 G C -0.552 174.181 174.900 -0.279 0.000 1.302 362 G CA -0.903 44.126 45.100 -0.119 0.000 0.872 362 G HN 0.785 nan 8.290 nan 0.000 0.540 363 R N 0.839 121.111 120.500 -0.380 0.000 2.229 363 R HA 0.587 4.915 4.340 -0.019 0.000 0.328 363 R C -0.237 175.867 176.300 -0.326 0.000 1.009 363 R CA -0.626 55.332 56.100 -0.238 0.000 0.864 363 R CB 0.887 31.084 30.300 -0.173 0.000 1.085 363 R HN 0.599 nan 8.270 nan 0.000 0.453 364 H N 1.946 121.177 119.070 0.270 0.000 2.865 364 H HA 0.367 4.912 4.556 -0.018 0.000 0.372 364 H C -1.148 174.212 175.328 0.053 0.000 1.173 364 H CA -0.997 55.168 56.048 0.194 0.000 1.147 364 H CB 2.340 32.134 29.762 0.054 0.000 1.805 364 H HN 0.188 nan 8.280 nan 0.000 0.553 365 L N 2.982 124.125 121.223 -0.133 0.000 2.349 365 L HA 0.376 4.705 4.340 -0.019 0.000 0.278 365 L C -1.238 175.412 176.870 -0.366 0.000 0.996 365 L CA -0.595 53.922 54.840 -0.539 0.000 0.825 365 L CB 0.868 42.195 42.059 -1.220 0.000 1.243 365 L HN 0.405 nan 8.230 nan 0.000 0.412 366 I N 5.541 125.922 120.570 -0.314 0.000 2.355 366 I HA 0.296 4.455 4.170 -0.019 0.000 0.288 366 I C -0.621 175.413 176.117 -0.138 0.000 0.999 366 I CA -0.286 60.934 61.300 -0.133 0.000 1.163 366 I CB 0.871 38.884 38.000 0.021 0.000 1.316 366 I HN 0.461 nan 8.210 nan 0.000 0.454 367 F N 4.693 124.735 119.950 0.154 0.000 2.405 367 F HA 0.383 4.883 4.527 -0.046 0.000 0.355 367 F C 0.546 176.442 175.800 0.159 0.000 1.121 367 F CA -0.242 57.843 58.000 0.142 0.000 1.112 367 F CB 1.234 40.297 39.000 0.104 0.000 1.126 367 F HN 0.392 nan 8.300 nan 0.000 0.481 368 C N 3.384 122.901 119.300 0.362 0.000 2.562 368 C HA 0.257 4.706 4.460 -0.019 0.000 0.332 368 C C 1.639 176.783 174.990 0.258 0.000 1.201 368 C CA -0.571 58.633 59.018 0.309 0.000 1.803 368 C CB 1.299 29.245 27.740 0.343 0.000 2.328 368 C HN 0.917 nan 8.230 nan 0.000 0.500 369 H N 0.834 119.966 119.070 0.102 0.000 2.363 369 H HA 0.003 4.548 4.556 -0.020 0.000 0.301 369 H C 0.839 176.215 175.328 0.080 0.000 1.074 369 H CA 1.540 57.630 56.048 0.071 0.000 1.354 369 H CB -0.575 29.224 29.762 0.061 0.000 1.397 369 H HN 0.600 nan 8.280 nan 0.000 0.516 370 S N -0.174 115.034 115.700 -0.819 0.000 2.690 370 S HA 0.270 4.729 4.470 -0.019 0.000 0.291 370 S C 0.991 175.440 174.600 -0.251 0.000 1.138 370 S CA -0.775 57.098 58.200 -0.546 0.000 1.013 370 S CB 2.912 65.710 63.200 -0.671 0.000 1.053 370 S HN 0.405 nan 8.310 nan 0.000 0.539 371 K N 0.538 120.786 120.400 -0.254 0.000 2.365 371 K HA 0.016 4.325 4.320 -0.019 0.000 0.197 371 K C 1.916 178.354 176.600 -0.269 0.000 1.042 371 K CA 0.489 56.569 56.287 -0.345 0.000 0.987 371 K CB -0.064 32.074 32.500 -0.603 0.000 0.779 371 K HN 0.667 nan 8.250 nan 0.000 0.484 372 K N 1.295 121.584 120.400 -0.186 0.000 2.137 372 K HA -0.079 4.230 4.320 -0.019 0.000 0.202 372 K C 1.330 177.912 176.600 -0.030 0.000 1.052 372 K CA 1.223 57.450 56.287 -0.099 0.000 0.961 372 K CB 0.013 32.462 32.500 -0.085 0.000 0.741 372 K HN -0.037 nan 8.250 nan 0.000 0.452 373 K N 0.545 120.927 120.400 -0.030 0.000 2.439 373 K HA -0.006 4.303 4.320 -0.019 0.000 0.197 373 K C 2.029 178.685 176.600 0.093 0.000 1.041 373 K CA 0.694 57.003 56.287 0.036 0.000 0.970 373 K CB -0.107 32.439 32.500 0.077 0.000 0.773 373 K HN 0.194 nan 8.250 nan 0.000 0.479 374 C N 1.159 120.521 119.300 0.103 0.000 2.453 374 C HA -0.087 4.362 4.460 -0.019 0.000 0.277 374 C C 2.097 177.183 174.990 0.160 0.000 1.262 374 C CA 0.704 59.825 59.018 0.172 0.000 1.718 374 C CB -0.472 27.421 27.740 0.255 0.000 2.031 374 C HN 0.497 nan 8.230 nan 0.000 0.480 375 D N 0.634 121.124 120.400 0.149 0.000 2.097 375 D HA -0.105 4.524 4.640 -0.019 0.000 0.197 375 D C 2.069 178.419 176.300 0.083 0.000 0.984 375 D CA 1.125 55.199 54.000 0.124 0.000 0.826 375 D CB -0.571 40.297 40.800 0.114 0.000 0.973 375 D HN 0.596 nan 8.370 nan 0.000 0.460 376 E N 0.184 120.423 120.200 0.066 0.000 2.049 376 E HA -0.193 4.146 4.350 -0.019 0.000 0.198 376 E C 2.083 178.721 176.600 0.062 0.000 1.007 376 E CA 0.620 57.049 56.400 0.050 0.000 0.809 376 E CB -0.148 29.571 29.700 0.032 0.000 0.749 376 E HN 0.105 nan 8.360 nan 0.000 0.450 377 L N 0.952 122.227 121.223 0.087 0.000 2.056 377 L HA -0.076 4.253 4.340 -0.019 0.000 0.207 377 L C 2.201 179.126 176.870 0.091 0.000 1.078 377 L CA 2.022 56.927 54.840 0.109 0.000 0.749 377 L CB -0.718 41.447 42.059 0.176 0.000 0.901 377 L HN 0.047 nan 8.230 nan 0.000 0.433 378 A N -0.391 122.483 122.820 0.090 0.000 1.978 378 A HA -0.116 4.192 4.320 -0.019 0.000 0.220 378 A C 2.436 180.052 177.584 0.054 0.000 1.170 378 A CA 1.868 53.948 52.037 0.071 0.000 0.636 378 A CB -1.115 17.929 19.000 0.073 0.000 0.810 378 A HN 0.616 nan 8.150 nan 0.000 0.448 379 A N 0.044 122.895 122.820 0.052 0.000 1.835 379 A HA -0.162 4.147 4.320 -0.019 0.000 0.215 379 A C 2.002 179.606 177.584 0.034 0.000 1.199 379 A CA 2.229 54.289 52.037 0.039 0.000 0.615 379 A CB -0.563 18.459 19.000 0.037 0.000 0.838 379 A HN 0.380 nan 8.150 nan 0.000 0.444 380 K N -0.345 120.077 120.400 0.037 0.000 2.520 380 K HA -0.048 4.260 4.320 -0.019 0.000 0.197 380 K C 1.350 177.966 176.600 0.027 0.000 1.044 380 K CA 1.129 57.434 56.287 0.031 0.000 0.938 380 K CB -0.403 32.119 32.500 0.036 0.000 0.767 380 K HN 0.587 nan 8.250 nan 0.000 0.481 381 L N -2.312 118.930 121.223 0.031 0.000 2.435 381 L HA 0.089 4.417 4.340 -0.019 0.000 0.195 381 L C 2.178 179.062 176.870 0.023 0.000 1.072 381 L CA 0.466 55.321 54.840 0.025 0.000 0.833 381 L CB -0.710 41.367 42.059 0.031 0.000 1.081 381 L HN 0.062 nan 8.230 nan 0.000 0.485 382 S N 0.406 116.122 115.700 0.026 0.000 2.359 382 S HA -0.125 4.333 4.470 -0.019 0.000 0.224 382 S C 1.596 176.207 174.600 0.018 0.000 1.035 382 S CA 1.510 59.723 58.200 0.022 0.000 1.018 382 S CB -0.417 62.797 63.200 0.023 0.000 0.876 382 S HN 0.492 nan 8.310 nan 0.000 0.448 383 G N 0.349 109.160 108.800 0.018 0.000 3.340 383 G HA2 0.333 4.282 3.960 -0.019 0.000 0.240 383 G HA3 0.333 4.282 3.960 -0.019 0.000 0.240 383 G C 0.254 175.161 174.900 0.013 0.000 1.327 383 G CA -0.050 45.059 45.100 0.015 0.000 1.170 383 G HN 0.462 nan 8.290 nan 0.000 0.520 384 L N -1.125 120.105 121.223 0.013 0.000 3.519 384 L HA 0.435 4.763 4.340 -0.019 0.000 0.323 384 L C 1.409 178.285 176.870 0.009 0.000 1.289 384 L CA 0.933 55.779 54.840 0.010 0.000 1.039 384 L CB 0.312 42.377 42.059 0.009 0.000 1.438 384 L HN 0.334 nan 8.230 nan 0.000 0.619 385 G N 0.007 108.813 108.800 0.010 0.000 2.420 385 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.221 385 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.221 385 G C 0.314 175.222 174.900 0.013 0.000 1.117 385 G CA 0.116 45.222 45.100 0.010 0.000 0.657 385 G HN 0.206 nan 8.290 nan 0.000 0.512 386 L N 1.555 122.787 121.223 0.015 0.000 2.485 386 L HA 0.198 4.527 4.340 -0.019 0.000 0.275 386 L C 1.008 177.893 176.870 0.024 0.000 1.207 386 L CA 0.096 54.949 54.840 0.022 0.000 0.855 386 L CB 0.409 42.482 42.059 0.023 0.000 1.114 386 L HN 0.456 nan 8.230 nan 0.000 0.485 387 N N 2.263 120.980 118.700 0.027 0.000 2.719 387 N HA 0.379 5.108 4.740 -0.019 0.000 0.243 387 N C -0.830 174.697 175.510 0.028 0.000 1.104 387 N CA -0.414 52.650 53.050 0.022 0.000 0.981 387 N CB 0.514 39.010 38.487 0.016 0.000 1.290 387 N HN 0.709 nan 8.380 nan 0.000 0.513 388 A N 2.682 125.519 122.820 0.028 0.000 2.330 388 A HA 0.569 4.877 4.320 -0.019 0.000 0.327 388 A C -0.356 177.243 177.584 0.024 0.000 1.155 388 A CA -0.625 51.432 52.037 0.033 0.000 0.803 388 A CB 1.248 20.273 19.000 0.040 0.000 1.208 388 A HN 0.417 nan 8.150 nan 0.000 0.477 389 V N -0.112 119.814 119.914 0.020 0.000 2.525 389 V HA 0.837 4.946 4.120 -0.019 0.000 0.299 389 V C 0.156 176.259 176.094 0.015 0.000 1.034 389 V CA -0.457 61.847 62.300 0.007 0.000 0.863 389 V CB 0.699 32.512 31.823 -0.016 0.000 0.999 389 V HN 1.597 nan 8.190 nan 0.000 0.423 390 A N 4.461 127.290 122.820 0.015 0.000 2.371 390 A HA 0.780 5.089 4.320 -0.019 0.000 0.257 390 A C -0.901 176.628 177.584 -0.092 0.000 1.089 390 A CA -0.241 51.808 52.037 0.020 0.000 0.794 390 A CB 0.612 19.666 19.000 0.090 0.000 1.029 390 A HN 1.592 nan 8.150 nan 0.000 0.488 391 Y N 1.118 121.273 120.300 -0.241 0.000 2.534 391 Y HA 0.612 5.158 4.550 -0.007 0.000 0.345 391 Y C -1.236 174.526 175.900 -0.230 0.000 1.031 391 Y CA -0.866 57.014 58.100 -0.367 0.000 1.022 391 Y CB 1.724 40.084 38.460 -0.168 0.000 1.292 391 Y HN 0.957 nan 8.280 nan 0.000 0.459 392 Y N 1.266 121.066 120.300 -0.833 0.000 2.810 392 Y HA 0.377 4.915 4.550 -0.019 0.000 0.355 392 Y C -1.127 174.426 175.900 -0.578 0.000 1.211 392 Y CA -1.922 55.865 58.100 -0.522 0.000 1.112 392 Y CB 0.443 38.788 38.460 -0.192 0.000 1.383 392 Y HN 0.755 nan 8.280 nan 0.000 0.458 393 R N 1.061 121.541 120.500 -0.032 0.000 2.504 393 R HA 0.365 4.694 4.340 -0.019 0.000 0.291 393 R C 0.973 177.291 176.300 0.030 0.000 0.974 393 R CA 2.156 58.237 56.100 -0.032 0.000 1.077 393 R CB -0.501 29.808 30.300 0.015 0.000 0.926 393 R HN 1.476 nan 8.270 nan 0.000 0.407 394 G N 3.500 112.287 108.800 -0.022 0.000 2.428 394 G HA2 -0.198 3.751 3.960 -0.019 0.000 0.199 394 G HA3 -0.198 3.751 3.960 -0.019 0.000 0.199 394 G C -0.050 174.835 174.900 -0.025 0.000 1.005 394 G CA -0.259 44.850 45.100 0.015 0.000 0.671 394 G HN 0.469 nan 8.290 nan 0.000 0.485 395 L N 1.881 123.018 121.223 -0.143 0.000 2.416 395 L HA 0.567 4.896 4.340 -0.019 0.000 0.262 395 L C 0.137 176.997 176.870 -0.016 0.000 1.093 395 L CA -0.631 54.119 54.840 -0.150 0.000 0.801 395 L CB 0.857 42.700 42.059 -0.361 0.000 1.191 395 L HN 0.457 nan 8.230 nan 0.000 0.459 396 D N -0.731 119.701 120.400 0.053 0.000 2.210 396 D HA 0.249 4.878 4.640 -0.019 0.000 0.249 396 D C 0.791 177.197 176.300 0.176 0.000 1.062 396 D CA -0.792 53.271 54.000 0.105 0.000 0.891 396 D CB 1.613 42.440 40.800 0.045 0.000 1.186 396 D HN 0.165 nan 8.370 nan 0.000 0.432 397 V N 1.854 121.858 119.914 0.149 0.000 2.568 397 V HA -0.300 3.808 4.120 -0.019 0.000 0.253 397 V C 2.352 178.359 176.094 -0.145 0.000 1.072 397 V CA 2.005 64.282 62.300 -0.039 0.000 1.084 397 V CB -1.151 30.648 31.823 -0.040 0.000 0.676 397 V HN 0.815 nan 8.190 nan 0.000 0.469 398 S N 0.181 115.845 115.700 -0.061 0.000 2.440 398 S HA -0.176 4.283 4.470 -0.019 0.000 0.238 398 S C 1.882 176.424 174.600 -0.096 0.000 1.010 398 S CA 1.445 59.599 58.200 -0.075 0.000 0.972 398 S CB -0.795 62.386 63.200 -0.031 0.000 0.774 398 S HN 0.389 nan 8.310 nan 0.000 0.501 399 V N 1.962 121.832 119.914 -0.073 0.000 2.453 399 V HA -0.085 4.024 4.120 -0.019 0.000 0.252 399 V C 1.323 177.343 176.094 -0.123 0.000 1.068 399 V CA 1.226 63.486 62.300 -0.067 0.000 1.070 399 V CB -0.918 30.895 31.823 -0.016 0.000 0.664 399 V HN 0.563 nan 8.190 nan 0.000 0.461 400 I N 2.875 123.305 120.570 -0.234 0.000 2.371 400 I HA 0.223 4.382 4.170 -0.019 0.000 0.290 400 I C -1.904 174.046 176.117 -0.278 0.000 1.028 400 I CA -1.790 59.322 61.300 -0.313 0.000 1.345 400 I CB 0.998 38.634 38.000 -0.608 0.000 1.407 400 I HN 0.131 nan 8.210 nan 0.000 0.501 401 P HA 0.073 nan 4.420 nan 0.000 0.271 401 P C 0.476 177.715 177.300 -0.102 0.000 1.220 401 P CA -0.132 62.900 63.100 -0.113 0.000 0.768 401 P CB 0.979 32.636 31.700 -0.072 0.000 0.848 402 T N 0.923 115.445 114.554 -0.054 0.000 2.849 402 T HA -0.071 4.268 4.350 -0.019 0.000 0.270 402 T C 1.183 175.884 174.700 0.001 0.000 1.066 402 T CA 1.789 63.898 62.100 0.015 0.000 1.130 402 T CB -0.146 68.732 68.868 0.016 0.000 0.864 402 T HN 0.748 nan 8.240 nan 0.000 0.481 403 S N -1.252 114.430 115.700 -0.029 0.000 3.144 403 S HA 0.682 5.141 4.470 -0.019 0.000 0.325 403 S C 0.270 174.843 174.600 -0.045 0.000 1.161 403 S CA -0.282 57.894 58.200 -0.041 0.000 0.920 403 S CB 1.218 64.398 63.200 -0.034 0.000 1.340 403 S HN 0.888 nan 8.310 nan 0.000 0.681 404 G N 0.489 109.265 108.800 -0.041 0.000 2.880 404 G HA2 -0.008 3.941 3.960 -0.019 0.000 0.617 404 G HA3 -0.008 3.941 3.960 -0.019 0.000 0.617 404 G C -1.400 173.477 174.900 -0.037 0.000 1.493 404 G CA -0.161 44.919 45.100 -0.033 0.000 0.916 404 G HN 0.896 nan 8.290 nan 0.000 0.553 405 D N -0.580 119.806 120.400 -0.022 0.000 2.390 405 D HA 0.510 5.139 4.640 -0.019 0.000 0.249 405 D C 0.440 176.743 176.300 0.005 0.000 1.144 405 D CA 0.697 54.690 54.000 -0.012 0.000 0.880 405 D CB 1.727 42.533 40.800 0.011 0.000 1.182 405 D HN 1.003 nan 8.370 nan 0.000 0.451 406 V N 2.701 122.627 119.914 0.021 0.000 3.098 406 V HA 0.373 4.482 4.120 -0.019 0.000 0.294 406 V C -1.603 174.555 176.094 0.107 0.000 1.351 406 V CA -0.740 61.589 62.300 0.047 0.000 0.999 406 V CB 1.970 33.804 31.823 0.018 0.000 1.104 406 V HN 0.453 nan 8.190 nan 0.000 0.438 407 I N 6.253 126.886 120.570 0.104 0.000 2.428 407 I HA 0.408 4.566 4.170 -0.019 0.000 0.279 407 I C -0.467 175.694 176.117 0.075 0.000 1.040 407 I CA -0.771 60.602 61.300 0.122 0.000 1.171 407 I CB 1.671 39.728 38.000 0.096 0.000 1.312 407 I HN 0.313 nan 8.210 nan 0.000 0.470 408 V N 7.190 127.148 119.914 0.073 0.000 2.385 408 V HA 0.211 4.320 4.120 -0.019 0.000 0.269 408 V C 0.270 176.335 176.094 -0.049 0.000 1.043 408 V CA -0.516 61.794 62.300 0.016 0.000 0.906 408 V CB 1.574 33.415 31.823 0.030 0.000 0.995 408 V HN 0.356 nan 8.190 nan 0.000 0.467 409 V N 5.452 125.371 119.914 0.009 0.000 2.318 409 V HA 0.804 4.913 4.120 -0.019 0.000 0.271 409 V C 0.432 176.576 176.094 0.082 0.000 1.030 409 V CA -0.022 62.300 62.300 0.037 0.000 0.844 409 V CB 0.818 32.704 31.823 0.105 0.000 1.015 409 V HN 1.013 nan 8.190 nan 0.000 0.460 410 A N 4.018 126.866 122.820 0.046 0.000 2.524 410 A HA 0.975 5.284 4.320 -0.019 0.000 0.286 410 A C 0.151 177.915 177.584 0.300 0.000 1.203 410 A CA -0.186 51.968 52.037 0.196 0.000 0.736 410 A CB 1.842 21.003 19.000 0.267 0.000 1.322 410 A HN 0.715 nan 8.150 nan 0.000 0.424 411 T N -2.228 112.543 114.554 0.362 0.000 2.902 411 T HA 0.378 4.717 4.350 -0.019 0.000 0.287 411 T C -0.070 174.899 174.700 0.449 0.000 1.048 411 T CA -0.037 62.276 62.100 0.355 0.000 0.941 411 T CB 0.294 69.288 68.868 0.210 0.000 1.432 411 T HN 0.377 nan 8.240 nan 0.000 0.586 412 D N 0.801 121.359 120.400 0.264 0.000 2.371 412 D HA 0.201 4.830 4.640 -0.019 0.000 0.234 412 D C 0.854 177.284 176.300 0.216 0.000 1.049 412 D CA 0.169 54.275 54.000 0.178 0.000 0.907 412 D CB -0.620 40.187 40.800 0.012 0.000 0.891 412 D HN 0.761 nan 8.370 nan 0.000 0.531 413 A N 0.956 123.929 122.820 0.255 0.000 2.548 413 A HA 0.060 4.369 4.320 -0.019 0.000 0.247 413 A C 0.472 178.262 177.584 0.343 0.000 1.067 413 A CA -0.089 52.092 52.037 0.239 0.000 0.757 413 A CB 0.079 19.182 19.000 0.171 0.000 0.996 413 A HN 0.330 nan 8.150 nan 0.000 0.504 414 L N 2.573 123.950 121.223 0.257 0.000 2.456 414 L HA 0.187 4.516 4.340 -0.019 0.000 0.272 414 L C 0.757 177.815 176.870 0.312 0.000 1.189 414 L CA 0.014 55.000 54.840 0.243 0.000 0.846 414 L CB 0.621 42.772 42.059 0.153 0.000 1.111 414 L HN 0.832 nan 8.230 nan 0.000 0.475 415 M N 3.352 123.100 119.600 0.246 0.000 3.179 415 M HA 0.122 4.591 4.480 -0.019 0.000 0.267 415 M C 0.012 176.417 176.300 0.174 0.000 1.212 415 M CA -0.310 55.090 55.300 0.166 0.000 1.105 415 M CB -0.035 32.668 32.600 0.171 0.000 1.211 415 M HN 0.557 nan 8.290 nan 0.000 0.541 416 T N 1.091 115.736 114.554 0.151 0.000 2.819 416 T HA 0.117 4.456 4.350 -0.019 0.000 0.282 416 T C 1.289 176.048 174.700 0.097 0.000 1.013 416 T CA 1.354 63.513 62.100 0.098 0.000 1.159 416 T CB 0.180 69.095 68.868 0.078 0.000 1.007 416 T HN 0.895 nan 8.240 nan 0.000 0.514 417 G N 1.971 110.814 108.800 0.072 0.000 2.141 417 G HA2 -0.198 3.751 3.960 -0.019 0.000 0.231 417 G HA3 -0.198 3.751 3.960 -0.019 0.000 0.231 417 G C -0.233 174.752 174.900 0.141 0.000 0.984 417 G CA -0.118 45.026 45.100 0.073 0.000 0.660 417 G HN 0.806 nan 8.290 nan 0.000 0.525 418 F N 1.800 121.725 119.950 -0.042 0.000 2.561 418 F HA 0.663 5.207 4.527 0.029 0.000 0.313 418 F C 0.019 175.791 175.800 -0.046 0.000 1.126 418 F CA -0.721 57.244 58.000 -0.059 0.000 0.918 418 F CB 1.764 40.711 39.000 -0.089 0.000 1.199 418 F HN 0.006 nan 8.300 nan 0.000 0.444 419 T N 5.727 119.770 114.554 -0.853 0.000 2.729 419 T HA 0.426 4.765 4.350 -0.019 0.000 0.296 419 T C 1.015 174.945 174.700 -1.284 0.000 0.928 419 T CA 0.115 61.754 62.100 -0.769 0.000 1.045 419 T CB 0.970 69.574 68.868 -0.440 0.000 0.902 419 T HN 0.878 nan 8.240 nan 0.000 0.500 420 G N 2.078 110.442 108.800 -0.728 0.000 2.474 420 G HA2 0.059 4.008 3.960 -0.019 0.000 0.157 420 G HA3 0.059 4.008 3.960 -0.019 0.000 0.157 420 G C 0.066 174.707 174.900 -0.431 0.000 1.720 420 G CA 0.223 45.094 45.100 -0.382 0.000 0.931 420 G HN 0.814 nan 8.290 nan 0.000 0.376 421 D N -1.495 118.852 120.400 -0.090 0.000 4.353 421 D HA -0.122 4.507 4.640 -0.019 0.000 0.242 421 D C -0.891 175.262 176.300 -0.246 0.000 1.063 421 D CA 0.503 54.440 54.000 -0.105 0.000 1.224 421 D CB -1.255 39.436 40.800 -0.182 0.000 0.831 421 D HN 0.137 nan 8.370 nan 0.000 0.405 422 F N 1.183 121.113 119.950 -0.032 0.000 2.579 422 F HA 0.367 4.856 4.527 -0.063 0.000 0.324 422 F C 1.764 177.541 175.800 -0.037 0.000 1.058 422 F CA -1.006 56.974 58.000 -0.035 0.000 0.944 422 F CB 1.172 40.173 39.000 0.001 0.000 1.245 422 F HN -0.062 nan 8.300 nan 0.000 0.477 423 D N 0.036 120.485 120.400 0.082 0.000 2.144 423 D HA -0.046 4.583 4.640 -0.019 0.000 0.200 423 D C 0.538 176.942 176.300 0.173 0.000 0.978 423 D CA 1.349 55.382 54.000 0.055 0.000 0.833 423 D CB 0.041 40.803 40.800 -0.064 0.000 0.961 423 D HN 0.386 nan 8.370 nan 0.000 0.470 424 S N -1.197 114.672 115.700 0.282 0.000 2.607 424 S HA 0.609 5.068 4.470 -0.019 0.000 0.273 424 S C -1.037 173.693 174.600 0.217 0.000 1.148 424 S CA -0.909 57.453 58.200 0.270 0.000 0.833 424 S CB 2.597 65.961 63.200 0.274 0.000 1.130 424 S HN -0.166 nan 8.310 nan 0.000 0.470 425 V N 1.822 121.838 119.914 0.171 0.000 2.525 425 V HA 0.482 4.591 4.120 -0.019 0.000 0.299 425 V C -0.960 175.166 176.094 0.053 0.000 1.034 425 V CA -0.547 61.829 62.300 0.128 0.000 0.863 425 V CB 1.439 33.431 31.823 0.282 0.000 0.999 425 V HN 0.892 nan 8.190 nan 0.000 0.423 426 I N 4.076 124.631 120.570 -0.025 0.000 2.330 426 I HA 0.421 4.580 4.170 -0.019 0.000 0.289 426 I C -0.634 175.541 176.117 0.096 0.000 1.001 426 I CA -0.202 61.039 61.300 -0.099 0.000 1.193 426 I CB 1.485 39.336 38.000 -0.249 0.000 1.345 426 I HN 0.509 nan 8.210 nan 0.000 0.461 427 D N 5.043 125.500 120.400 0.096 0.000 2.192 427 D HA 0.225 4.854 4.640 -0.019 0.000 0.246 427 D C 0.757 177.211 176.300 0.256 0.000 1.042 427 D CA -0.726 53.435 54.000 0.269 0.000 0.847 427 D CB 1.894 42.866 40.800 0.288 0.000 1.186 427 D HN 0.689 nan 8.370 nan 0.000 0.461 428 C N 1.912 121.279 119.300 0.112 0.000 2.539 428 C HA 0.254 4.703 4.460 -0.019 0.000 0.268 428 C C 0.758 175.608 174.990 -0.233 0.000 1.395 428 C CA -0.208 58.603 59.018 -0.345 0.000 1.757 428 C CB -1.661 25.339 27.740 -1.233 0.000 1.851 428 C HN 0.839 nan 8.230 nan 0.000 0.545 429 N N 1.533 120.202 118.700 -0.052 0.000 2.754 429 N HA -0.148 4.581 4.740 -0.019 0.000 0.248 429 N C -0.329 175.142 175.510 -0.065 0.000 1.093 429 N CA 0.715 53.760 53.050 -0.009 0.000 0.699 429 N CB -1.600 36.921 38.487 0.056 0.000 1.016 429 N HN 0.925 nan 8.380 nan 0.000 0.552 430 T N -3.183 111.309 114.554 -0.103 0.000 2.923 430 T HA 0.702 5.040 4.350 -0.019 0.000 0.311 430 T C -0.490 174.200 174.700 -0.015 0.000 1.183 430 T CA -0.707 61.349 62.100 -0.075 0.000 1.020 430 T CB 2.086 70.870 68.868 -0.140 0.000 1.165 430 T HN 0.135 nan 8.240 nan 0.000 0.482 431 C N 1.570 120.880 119.300 0.017 0.000 2.707 431 C HA 0.810 5.259 4.460 -0.019 0.000 0.313 431 C C -0.012 175.021 174.990 0.072 0.000 1.209 431 C CA -0.728 58.315 59.018 0.041 0.000 1.635 431 C CB 1.708 29.459 27.740 0.018 0.000 2.206 431 C HN 0.890 nan 8.230 nan 0.000 0.485 432 V N 2.223 122.183 119.914 0.077 0.000 2.370 432 V HA 0.663 4.771 4.120 -0.019 0.000 0.279 432 V C 0.348 176.477 176.094 0.057 0.000 1.029 432 V CA 0.368 62.716 62.300 0.079 0.000 0.870 432 V CB 1.311 33.175 31.823 0.069 0.000 0.984 432 V HN 1.034 nan 8.190 nan 0.000 0.451 433 T N 4.111 118.702 114.554 0.062 0.000 2.838 433 T HA 0.496 4.835 4.350 -0.019 0.000 0.292 433 T C -1.253 173.494 174.700 0.077 0.000 1.113 433 T CA -0.535 61.603 62.100 0.063 0.000 1.008 433 T CB 2.106 71.011 68.868 0.062 0.000 1.259 433 T HN 0.665 nan 8.240 nan 0.000 0.520 434 Q N 1.560 121.419 119.800 0.097 0.000 2.316 434 Q HA 0.569 4.898 4.340 -0.019 0.000 0.264 434 Q C -0.758 175.312 176.000 0.116 0.000 0.987 434 Q CA -0.817 55.059 55.803 0.123 0.000 0.852 434 Q CB 1.961 30.821 28.738 0.204 0.000 1.287 434 Q HN 0.789 nan 8.270 nan 0.000 0.448 435 T N -1.577 113.028 114.554 0.086 0.000 2.893 435 T HA 0.579 4.918 4.350 -0.019 0.000 0.291 435 T C -0.647 174.075 174.700 0.037 0.000 1.028 435 T CA -0.731 61.410 62.100 0.067 0.000 0.995 435 T CB 1.657 70.551 68.868 0.043 0.000 1.051 435 T HN 0.338 nan 8.240 nan 0.000 0.470 436 V N 1.468 121.389 119.914 0.011 0.000 2.743 436 V HA 0.676 4.785 4.120 -0.019 0.000 0.301 436 V C -1.012 174.944 176.094 -0.230 0.000 1.057 436 V CA -0.301 61.962 62.300 -0.062 0.000 1.006 436 V CB 1.549 33.358 31.823 -0.025 0.000 1.024 436 V HN 1.154 nan 8.190 nan 0.000 0.473 437 D N 3.816 124.072 120.400 -0.240 0.000 2.602 437 D HA 0.310 4.939 4.640 -0.019 0.000 0.245 437 D C -0.980 175.210 176.300 -0.184 0.000 1.325 437 D CA -0.382 53.468 54.000 -0.250 0.000 0.952 437 D CB 0.864 41.626 40.800 -0.064 0.000 1.317 437 D HN 0.287 nan 8.370 nan 0.000 0.577 438 F N 2.612 122.584 119.950 0.037 0.000 2.659 438 F HA 0.144 4.660 4.527 -0.018 0.000 0.360 438 F C 1.942 177.749 175.800 0.013 0.000 1.218 438 F CA -0.408 57.595 58.000 0.005 0.000 1.317 438 F CB -0.342 38.556 39.000 -0.169 0.000 1.697 438 F HN 0.325 nan 8.300 nan 0.000 0.637 439 S N -0.134 115.663 115.700 0.162 0.000 2.603 439 S HA -0.042 4.417 4.470 -0.019 0.000 0.229 439 S C 0.941 175.592 174.600 0.085 0.000 0.972 439 S CA -0.142 58.116 58.200 0.096 0.000 0.935 439 S CB -0.747 62.492 63.200 0.066 0.000 0.769 439 S HN 0.592 nan 8.310 nan 0.000 0.536 440 L N 1.952 123.243 121.223 0.114 0.000 3.854 440 L HA -0.179 4.150 4.340 -0.019 0.000 0.460 440 L C -0.857 176.037 176.870 0.040 0.000 1.228 440 L CA 0.794 55.676 54.840 0.071 0.000 0.760 440 L CB -1.953 40.131 42.059 0.041 0.000 1.597 440 L HN 0.624 nan 8.230 nan 0.000 0.852 441 D N -1.202 119.219 120.400 0.034 0.000 2.846 441 D HA 0.261 4.889 4.640 -0.019 0.000 0.279 441 D C -1.614 174.676 176.300 -0.015 0.000 1.222 441 D CA -1.190 52.815 54.000 0.008 0.000 0.769 441 D CB 0.753 41.559 40.800 0.010 0.000 1.299 441 D HN 0.140 nan 8.370 nan 0.000 0.537 442 P HA 0.006 nan 4.420 nan 0.000 0.245 442 P C 0.687 177.999 177.300 0.019 0.000 1.203 442 P CA 0.588 63.683 63.100 -0.009 0.000 0.792 442 P CB 0.987 32.673 31.700 -0.024 0.000 0.997 443 T N -2.157 112.410 114.554 0.021 0.000 2.614 443 T HA 0.380 4.719 4.350 -0.019 0.000 0.163 443 T C 0.454 175.291 174.700 0.229 0.000 0.806 443 T CA -0.221 61.945 62.100 0.110 0.000 1.020 443 T CB -0.342 68.571 68.868 0.073 0.000 2.539 443 T HN 0.024 nan 8.240 nan 0.000 0.380 444 F N 0.646 120.749 119.950 0.255 0.000 2.661 444 F HA 0.914 5.430 4.527 -0.019 0.000 0.347 444 F C -1.043 174.863 175.800 0.176 0.000 1.086 444 F CA -1.081 57.073 58.000 0.256 0.000 1.016 444 F CB 1.408 40.660 39.000 0.419 0.000 1.368 444 F HN 0.361 nan 8.300 nan 0.000 0.505 445 T N 1.610 116.391 114.554 0.378 0.000 2.971 445 T HA 0.535 4.874 4.350 -0.019 0.000 0.304 445 T C -1.002 173.823 174.700 0.209 0.000 1.038 445 T CA -0.371 61.844 62.100 0.192 0.000 1.007 445 T CB 1.501 70.424 68.868 0.091 0.000 1.055 445 T HN 0.576 nan 8.240 nan 0.000 0.451 446 I N 3.874 124.520 120.570 0.125 0.000 2.371 446 I HA 0.306 4.465 4.170 -0.019 0.000 0.282 446 I C 0.363 176.492 176.117 0.020 0.000 1.031 446 I CA -0.628 60.686 61.300 0.024 0.000 1.180 446 I CB 0.900 38.782 38.000 -0.197 0.000 1.336 446 I HN 0.659 nan 8.210 nan 0.000 0.467 447 E N 4.282 124.505 120.200 0.039 0.000 2.202 447 E HA 0.498 4.836 4.350 -0.019 0.000 0.272 447 E C -0.586 176.048 176.600 0.057 0.000 0.951 447 E CA -0.795 55.632 56.400 0.045 0.000 0.813 447 E CB 2.078 31.802 29.700 0.040 0.000 1.151 447 E HN 0.421 nan 8.360 nan 0.000 0.398 448 T N 0.402 114.992 114.554 0.060 0.000 2.767 448 T HA 0.519 4.858 4.350 -0.019 0.000 0.284 448 T C -0.012 174.725 174.700 0.061 0.000 0.973 448 T CA -0.162 61.979 62.100 0.068 0.000 0.996 448 T CB 1.238 70.146 68.868 0.068 0.000 0.927 448 T HN 0.696 nan 8.240 nan 0.000 0.456 449 T N -0.115 114.478 114.554 0.065 0.000 2.696 449 T HA 0.772 5.111 4.350 -0.019 0.000 0.291 449 T C -0.077 174.669 174.700 0.078 0.000 1.095 449 T CA -0.486 61.654 62.100 0.067 0.000 1.026 449 T CB 1.290 70.190 68.868 0.052 0.000 1.390 449 T HN 0.952 nan 8.240 nan 0.000 0.513 450 T N -1.493 113.108 114.554 0.078 0.000 2.888 450 T HA 0.762 5.101 4.350 -0.019 0.000 0.284 450 T C -0.719 174.006 174.700 0.041 0.000 1.017 450 T CA -0.743 61.403 62.100 0.078 0.000 1.022 450 T CB 1.422 70.340 68.868 0.083 0.000 1.013 450 T HN 1.132 nan 8.240 nan 0.000 0.465 451 V N 2.910 122.843 119.914 0.032 0.000 3.012 451 V HA 0.640 4.749 4.120 -0.019 0.000 0.307 451 V C -2.682 173.418 176.094 0.009 0.000 1.166 451 V CA -2.505 59.807 62.300 0.020 0.000 0.974 451 V CB 2.585 34.425 31.823 0.029 0.000 1.040 451 V HN 0.965 nan 8.190 nan 0.000 0.428 452 P HA 0.084 nan 4.420 nan 0.000 0.263 452 P C -0.514 176.787 177.300 0.002 0.000 1.195 452 P CA 0.140 63.240 63.100 -0.000 0.000 0.762 452 P CB 0.288 31.991 31.700 0.006 0.000 0.799 453 Q N 2.658 122.455 119.800 -0.005 0.000 2.539 453 Q HA 0.039 4.368 4.340 -0.019 0.000 0.268 453 Q C -0.193 175.804 176.000 -0.005 0.000 1.109 453 Q CA 0.045 55.844 55.803 -0.007 0.000 0.968 453 Q CB 0.035 28.762 28.738 -0.019 0.000 1.309 453 Q HN 0.515 nan 8.270 nan 0.000 0.497 454 D N -0.400 119.997 120.400 -0.006 0.000 2.494 454 D HA 0.477 5.106 4.640 -0.019 0.000 0.259 454 D C 0.510 176.796 176.300 -0.024 0.000 1.109 454 D CA -0.198 53.799 54.000 -0.006 0.000 1.040 454 D CB 0.646 41.453 40.800 0.011 0.000 1.175 454 D HN 0.557 nan 8.370 nan 0.000 0.584 455 A N -0.126 122.676 122.820 -0.030 0.000 1.873 455 A HA -0.183 4.126 4.320 -0.019 0.000 0.218 455 A C 2.221 179.768 177.584 -0.062 0.000 1.193 455 A CA 2.223 54.228 52.037 -0.052 0.000 0.629 455 A CB -1.395 17.571 19.000 -0.056 0.000 0.826 455 A HN 0.432 nan 8.150 nan 0.000 0.447 456 V N -0.405 119.482 119.914 -0.044 0.000 2.392 456 V HA -0.221 3.888 4.120 -0.019 0.000 0.249 456 V C 2.774 178.842 176.094 -0.042 0.000 1.059 456 V CA 2.338 64.612 62.300 -0.045 0.000 1.051 456 V CB -0.877 30.959 31.823 0.023 0.000 0.658 456 V HN 0.687 nan 8.190 nan 0.000 0.455 457 S N -0.206 115.470 115.700 -0.040 0.000 2.338 457 S HA -0.221 4.238 4.470 -0.019 0.000 0.218 457 S C 2.242 176.783 174.600 -0.098 0.000 1.032 457 S CA 1.656 59.815 58.200 -0.068 0.000 0.999 457 S CB -0.327 62.841 63.200 -0.053 0.000 0.905 457 S HN 0.524 nan 8.310 nan 0.000 0.439 458 R N 0.306 120.760 120.500 -0.076 0.000 2.139 458 R HA -0.067 4.262 4.340 -0.019 0.000 0.243 458 R C 2.241 178.442 176.300 -0.164 0.000 1.145 458 R CA 1.803 57.855 56.100 -0.080 0.000 0.976 458 R CB -0.362 29.898 30.300 -0.067 0.000 0.866 458 R HN 0.424 nan 8.270 nan 0.000 0.449 459 S N 0.288 115.904 115.700 -0.140 0.000 2.348 459 S HA -0.101 4.357 4.470 -0.019 0.000 0.219 459 S C 1.762 176.290 174.600 -0.121 0.000 1.033 459 S CA 0.816 58.929 58.200 -0.145 0.000 0.974 459 S CB -0.139 62.996 63.200 -0.109 0.000 0.868 459 S HN 0.413 nan 8.310 nan 0.000 0.459 460 Q N 0.827 120.572 119.800 -0.093 0.000 2.096 460 Q HA -0.115 4.214 4.340 -0.019 0.000 0.204 460 Q C 2.455 178.413 176.000 -0.071 0.000 0.982 460 Q CA 1.346 57.110 55.803 -0.065 0.000 0.850 460 Q CB -0.129 28.575 28.738 -0.057 0.000 0.901 460 Q HN 0.424 nan 8.270 nan 0.000 0.422 461 R N 0.042 120.452 120.500 -0.149 0.000 2.061 461 R HA -0.073 4.256 4.340 -0.019 0.000 0.230 461 R C 2.367 178.729 176.300 0.103 0.000 1.140 461 R CA 1.165 57.194 56.100 -0.119 0.000 0.940 461 R CB -0.360 29.732 30.300 -0.346 0.000 0.839 461 R HN 0.128 nan 8.270 nan 0.000 0.429 462 R N 0.689 121.139 120.500 -0.083 0.000 2.170 462 R HA -0.128 4.200 4.340 -0.019 0.000 0.242 462 R C 1.801 178.019 176.300 -0.136 0.000 1.145 462 R CA 1.667 57.588 56.100 -0.298 0.000 0.984 462 R CB -0.412 29.345 30.300 -0.906 0.000 0.869 462 R HN 0.345 nan 8.270 nan 0.000 0.455 463 G N -0.108 108.639 108.800 -0.088 0.000 2.848 463 G HA2 -0.116 3.833 3.960 -0.019 0.000 0.208 463 G HA3 -0.116 3.833 3.960 -0.019 0.000 0.208 463 G C 0.941 175.847 174.900 0.010 0.000 1.152 463 G CA -0.268 44.794 45.100 -0.063 0.000 0.789 463 G HN 0.168 nan 8.290 nan 0.000 0.531 464 R N 0.022 120.576 120.500 0.091 0.000 2.313 464 R HA 0.104 4.432 4.340 -0.019 0.000 0.199 464 R C 0.414 176.835 176.300 0.201 0.000 0.958 464 R CA 0.161 56.361 56.100 0.165 0.000 1.047 464 R CB -0.479 29.943 30.300 0.204 0.000 0.955 464 R HN 0.256 nan 8.270 nan 0.000 0.481 465 T N -1.690 112.928 114.554 0.107 0.000 2.912 465 T HA 0.489 4.828 4.350 -0.019 0.000 0.299 465 T C 0.065 174.746 174.700 -0.031 0.000 1.052 465 T CA 0.197 62.360 62.100 0.104 0.000 0.996 465 T CB 1.535 70.497 68.868 0.156 0.000 1.070 465 T HN 0.354 nan 8.240 nan 0.000 0.465 466 G N 3.461 112.245 108.800 -0.027 0.000 2.145 466 G HA2 -0.130 3.819 3.960 -0.019 0.000 0.176 466 G HA3 -0.130 3.819 3.960 -0.019 0.000 0.176 466 G C -0.216 174.649 174.900 -0.058 0.000 1.013 466 G CA -0.491 44.558 45.100 -0.085 0.000 0.689 466 G HN 0.808 nan 8.290 nan 0.000 0.506 467 R N 0.091 120.578 120.500 -0.023 0.000 2.215 467 R HA 0.517 4.846 4.340 -0.019 0.000 0.337 467 R C 1.309 177.608 176.300 -0.002 0.000 1.010 467 R CA 0.074 56.172 56.100 -0.004 0.000 0.871 467 R CB 1.193 31.481 30.300 -0.020 0.000 1.134 467 R HN 1.225 nan 8.270 nan 0.000 0.477 468 G N 3.011 111.823 108.800 0.019 0.000 2.153 468 G HA2 -0.342 3.607 3.960 -0.019 0.000 0.252 468 G HA3 -0.342 3.607 3.960 -0.019 0.000 0.252 468 G C -0.044 174.861 174.900 0.009 0.000 0.994 468 G CA 0.749 45.856 45.100 0.010 0.000 0.698 468 G HN 0.710 nan 8.290 nan 0.000 0.521 469 R N -3.223 117.288 120.500 0.019 0.000 2.829 469 R HA 0.569 4.898 4.340 -0.019 0.000 0.283 469 R C -1.049 175.269 176.300 0.030 0.000 1.013 469 R CA -1.210 54.901 56.100 0.018 0.000 0.848 469 R CB 0.151 30.453 30.300 0.003 0.000 1.291 469 R HN 0.261 nan 8.270 nan 0.000 0.496 470 M N 1.502 121.122 119.600 0.033 0.000 2.188 470 M HA 0.427 4.895 4.480 -0.019 0.000 0.354 470 M C 0.034 176.361 176.300 0.046 0.000 1.342 470 M CA 0.608 55.934 55.300 0.044 0.000 1.117 470 M CB 1.256 33.882 32.600 0.044 0.000 1.670 470 M HN 0.757 nan 8.290 nan 0.000 0.466 471 G N 4.616 113.447 108.800 0.051 0.000 2.816 471 G HA2 0.869 4.818 3.960 -0.019 0.000 0.288 471 G HA3 0.869 4.818 3.960 -0.019 0.000 0.288 471 G C -1.276 173.682 174.900 0.096 0.000 1.334 471 G CA -0.771 44.371 45.100 0.069 0.000 0.978 471 G HN 0.726 nan 8.290 nan 0.000 0.493 472 I N -1.169 119.481 120.570 0.133 0.000 3.042 472 I HA 0.475 4.634 4.170 -0.019 0.000 0.310 472 I C -1.744 174.521 176.117 0.247 0.000 1.117 472 I CA -1.028 60.368 61.300 0.161 0.000 1.003 472 I CB 2.825 40.901 38.000 0.126 0.000 1.228 472 I HN 0.446 nan 8.210 nan 0.000 0.443 473 Y N 3.205 123.570 120.300 0.108 0.000 2.315 473 Y HA 0.513 5.051 4.550 -0.020 0.000 0.324 473 Y C -1.149 174.878 175.900 0.211 0.000 1.062 473 Y CA -0.784 57.403 58.100 0.146 0.000 1.159 473 Y CB 1.181 39.725 38.460 0.140 0.000 1.145 473 Y HN 0.437 nan 8.280 nan 0.000 0.442 474 R N 6.398 126.727 120.500 -0.285 0.000 2.255 474 R HA 0.549 4.878 4.340 -0.019 0.000 0.326 474 R C -1.259 174.803 176.300 -0.397 0.000 0.986 474 R CA -0.615 55.303 56.100 -0.302 0.000 0.847 474 R CB 1.037 31.184 30.300 -0.254 0.000 1.111 474 R HN 0.522 nan 8.270 nan 0.000 0.452 475 F N -0.961 118.763 119.950 -0.377 0.000 2.594 475 F HA 0.552 5.066 4.527 -0.020 0.000 0.335 475 F C 0.512 176.287 175.800 -0.043 0.000 1.058 475 F CA -1.320 56.535 58.000 -0.242 0.000 0.981 475 F CB 0.436 39.338 39.000 -0.164 0.000 1.289 475 F HN 0.054 nan 8.300 nan 0.000 0.490 476 V N -0.813 119.227 119.914 0.210 0.000 3.431 476 V HA 0.213 4.322 4.120 -0.019 0.000 0.253 476 V C 0.033 176.244 176.094 0.195 0.000 1.184 476 V CA 0.850 63.245 62.300 0.158 0.000 1.104 476 V CB 0.194 32.129 31.823 0.186 0.000 0.799 476 V HN 0.912 nan 8.190 nan 0.000 0.462 477 T N 1.554 116.313 114.554 0.341 0.000 2.971 477 T HA 0.321 4.659 4.350 -0.019 0.000 0.304 477 T C -1.991 172.921 174.700 0.353 0.000 1.038 477 T CA -0.662 61.617 62.100 0.298 0.000 1.007 477 T CB 2.961 71.916 68.868 0.145 0.000 1.055 477 T HN -0.032 nan 8.240 nan 0.000 0.451 478 P HA 0.020 nan 4.420 nan 0.000 0.213 478 P C 1.084 178.355 177.300 -0.048 0.000 1.170 478 P CA 0.574 63.693 63.100 0.032 0.000 0.889 478 P CB -0.291 31.512 31.700 0.171 0.000 0.782 479 G N 0.947 109.758 108.800 0.018 0.000 2.902 479 G HA2 0.125 4.073 3.960 -0.019 0.000 0.240 479 G HA3 0.125 4.073 3.960 -0.019 0.000 0.240 479 G C -0.239 174.652 174.900 -0.015 0.000 1.244 479 G CA 0.065 45.165 45.100 -0.000 0.000 0.862 479 G HN 0.551 nan 8.290 nan 0.000 0.603 480 E N -1.221 118.969 120.200 -0.017 0.000 2.400 480 E HA 0.357 4.696 4.350 -0.019 0.000 0.285 480 E C -0.774 175.817 176.600 -0.015 0.000 1.005 480 E CA -1.032 55.356 56.400 -0.020 0.000 0.816 480 E CB 1.160 30.836 29.700 -0.040 0.000 1.220 480 E HN 0.569 nan 8.360 nan 0.000 0.426 481 R N 2.689 123.184 120.500 -0.009 0.000 2.298 481 R HA 0.332 4.661 4.340 -0.019 0.000 0.310 481 R C -2.284 174.011 176.300 -0.008 0.000 1.068 481 R CA -1.483 54.614 56.100 -0.005 0.000 0.957 481 R CB 0.499 30.802 30.300 0.004 0.000 1.003 481 R HN 0.306 nan 8.270 nan 0.000 0.454 482 P HA -0.054 nan 4.420 nan 0.000 0.264 482 P C -0.626 176.672 177.300 -0.003 0.000 1.193 482 P CA 0.185 63.276 63.100 -0.015 0.000 0.763 482 P CB 0.992 32.682 31.700 -0.017 0.000 0.810 483 S N 2.373 118.070 115.700 -0.006 0.000 2.589 483 S HA 0.437 4.896 4.470 -0.019 0.000 0.265 483 S C 1.070 175.690 174.600 0.033 0.000 1.342 483 S CA 0.329 58.541 58.200 0.020 0.000 1.005 483 S CB -0.052 63.154 63.200 0.009 0.000 0.909 483 S HN 0.922 nan 8.310 nan 0.000 0.555 484 G N 0.326 109.172 108.800 0.078 0.000 2.141 484 G HA2 -0.107 3.842 3.960 -0.019 0.000 0.164 484 G HA3 -0.107 3.842 3.960 -0.019 0.000 0.164 484 G C -0.380 174.577 174.900 0.095 0.000 1.009 484 G CA -0.058 45.097 45.100 0.093 0.000 0.677 484 G HN 0.755 nan 8.290 nan 0.000 0.508 485 M N -0.182 119.485 119.600 0.111 0.000 2.277 485 M HA 0.601 5.069 4.480 -0.019 0.000 0.282 485 M C -0.638 175.737 176.300 0.125 0.000 1.074 485 M CA -0.818 54.507 55.300 0.041 0.000 0.954 485 M CB 2.063 34.657 32.600 -0.010 0.000 1.672 485 M HN 0.372 nan 8.290 nan 0.000 0.471 486 F N -0.698 119.277 119.950 0.042 0.000 2.593 486 F HA 0.809 5.325 4.527 -0.018 0.000 0.320 486 F C -0.560 175.269 175.800 0.049 0.000 1.060 486 F CA -1.117 56.904 58.000 0.034 0.000 0.940 486 F CB 0.835 39.844 39.000 0.015 0.000 1.268 486 F HN 0.459 nan 8.300 nan 0.000 0.475 487 D N 0.492 121.032 120.400 0.234 0.000 2.344 487 D HA 0.164 4.793 4.640 -0.019 0.000 0.244 487 D C 1.204 177.661 176.300 0.261 0.000 1.134 487 D CA 0.161 54.257 54.000 0.161 0.000 0.930 487 D CB 1.851 42.741 40.800 0.150 0.000 1.175 487 D HN 0.687 nan 8.370 nan 0.000 0.437 488 S N 0.906 116.766 115.700 0.267 0.000 2.419 488 S HA -0.195 4.264 4.470 -0.019 0.000 0.233 488 S C 1.952 176.804 174.600 0.421 0.000 1.016 488 S CA 1.708 60.201 58.200 0.488 0.000 0.974 488 S CB -0.520 63.141 63.200 0.769 0.000 0.786 488 S HN 0.546 nan 8.310 nan 0.000 0.492 489 S N 0.541 116.402 115.700 0.267 0.000 2.440 489 S HA -0.060 4.399 4.470 -0.019 0.000 0.238 489 S C 1.712 176.371 174.600 0.098 0.000 1.010 489 S CA 1.252 59.528 58.200 0.127 0.000 0.972 489 S CB -0.709 62.592 63.200 0.167 0.000 0.774 489 S HN 0.383 nan 8.310 nan 0.000 0.501 490 V N 1.785 121.789 119.914 0.149 0.000 2.427 490 V HA -0.065 4.044 4.120 -0.019 0.000 0.248 490 V C 2.540 178.603 176.094 -0.052 0.000 1.051 490 V CA 1.624 63.949 62.300 0.042 0.000 1.048 490 V CB -0.832 31.040 31.823 0.082 0.000 0.666 490 V HN 0.477 nan 8.190 nan 0.000 0.456 491 L N -0.529 120.726 121.223 0.054 0.000 2.046 491 L HA -0.235 4.094 4.340 -0.019 0.000 0.208 491 L C 2.684 179.415 176.870 -0.231 0.000 1.077 491 L CA 1.699 56.537 54.840 -0.002 0.000 0.747 491 L CB -0.750 41.497 42.059 0.313 0.000 0.896 491 L HN 0.480 nan 8.230 nan 0.000 0.432 492 C N 0.482 119.394 119.300 -0.648 0.000 2.413 492 C HA -0.162 4.287 4.460 -0.019 0.000 0.277 492 C C 2.615 177.494 174.990 -0.184 0.000 1.265 492 C CA 1.111 59.642 59.018 -0.811 0.000 1.752 492 C CB -0.661 26.263 27.740 -1.360 0.000 1.998 492 C HN 0.511 nan 8.230 nan 0.000 0.489 493 E N -0.667 119.464 120.200 -0.115 0.000 2.106 493 E HA -0.192 4.147 4.350 -0.019 0.000 0.192 493 E C 2.243 178.699 176.600 -0.240 0.000 0.984 493 E CA 1.691 57.947 56.400 -0.240 0.000 0.806 493 E CB -0.196 29.279 29.700 -0.375 0.000 0.750 493 E HN 0.747 nan 8.360 nan 0.000 0.458 494 C N 0.230 119.364 119.300 -0.277 0.000 2.429 494 C HA -0.138 4.311 4.460 -0.019 0.000 0.277 494 C C 2.396 177.153 174.990 -0.388 0.000 1.262 494 C CA 0.470 59.294 59.018 -0.323 0.000 1.733 494 C CB -0.991 26.501 27.740 -0.414 0.000 2.010 494 C HN 0.450 nan 8.230 nan 0.000 0.483 495 Y N 0.828 120.849 120.300 -0.465 0.000 2.200 495 Y HA -0.161 4.378 4.550 -0.018 0.000 0.290 495 Y C 2.449 177.857 175.900 -0.820 0.000 1.137 495 Y CA 1.906 59.559 58.100 -0.745 0.000 1.163 495 Y CB -0.649 37.065 38.460 -1.243 0.000 0.988 495 Y HN 0.399 nan 8.280 nan 0.000 0.518 496 D N -0.034 120.062 120.400 -0.506 0.000 2.097 496 D HA -0.199 4.430 4.640 -0.019 0.000 0.195 496 D C 2.233 178.506 176.300 -0.046 0.000 0.989 496 D CA 1.445 55.389 54.000 -0.092 0.000 0.827 496 D CB 0.001 40.930 40.800 0.214 0.000 0.966 496 D HN 0.327 nan 8.370 nan 0.000 0.456 497 A N 0.552 123.354 122.820 -0.030 0.000 1.933 497 A HA -0.015 4.294 4.320 -0.019 0.000 0.218 497 A C 2.386 179.998 177.584 0.048 0.000 1.175 497 A CA 1.988 54.080 52.037 0.092 0.000 0.628 497 A CB -1.024 18.033 19.000 0.096 0.000 0.814 497 A HN 0.387 nan 8.150 nan 0.000 0.444 498 G N -1.203 107.606 108.800 0.015 0.000 2.432 498 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.219 498 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.219 498 G C 1.480 176.370 174.900 -0.016 0.000 1.135 498 G CA 1.354 46.491 45.100 0.061 0.000 0.767 498 G HN 0.527 nan 8.290 nan 0.000 0.550 499 C N 0.212 119.425 119.300 -0.144 0.000 2.505 499 C HA 0.438 4.887 4.460 -0.019 0.000 0.279 499 C C 3.406 178.370 174.990 -0.042 0.000 1.316 499 C CA 0.694 59.581 59.018 -0.218 0.000 1.720 499 C CB -0.423 26.846 27.740 -0.786 0.000 2.050 499 C HN 0.529 nan 8.230 nan 0.000 0.493 500 A N -1.430 121.378 122.820 -0.020 0.000 1.984 500 A HA 0.036 4.344 4.320 -0.019 0.000 0.214 500 A C 1.669 179.018 177.584 -0.392 0.000 1.173 500 A CA 0.797 52.760 52.037 -0.124 0.000 0.673 500 A CB -0.405 18.467 19.000 -0.214 0.000 0.830 500 A HN 0.762 nan 8.150 nan 0.000 0.453 501 W N -2.932 118.218 121.300 -0.250 0.000 2.952 501 W HA 0.223 4.875 4.660 -0.014 0.000 0.251 501 W C 1.010 177.279 176.519 -0.417 0.000 1.144 501 W CA 0.057 57.121 57.345 -0.468 0.000 1.551 501 W CB 0.202 29.102 29.460 -0.933 0.000 0.978 501 W HN 0.271 nan 8.180 nan 0.000 0.648 502 Y N 1.027 121.452 120.300 0.208 0.000 2.571 502 Y HA 0.226 4.764 4.550 -0.020 0.000 0.275 502 Y C 0.298 176.222 175.900 0.041 0.000 1.179 502 Y CA -0.752 57.403 58.100 0.091 0.000 1.242 502 Y CB -1.064 37.415 38.460 0.032 0.000 1.126 502 Y HN -0.003 nan 8.280 nan 0.000 0.524 503 E N 0.744 121.027 120.200 0.138 0.000 2.328 503 E HA -0.230 4.109 4.350 -0.019 0.000 0.233 503 E C -0.866 175.776 176.600 0.071 0.000 1.219 503 E CA 0.267 56.719 56.400 0.087 0.000 0.717 503 E CB -1.500 28.248 29.700 0.080 0.000 1.210 503 E HN 0.465 nan 8.360 nan 0.000 0.381 504 L N 1.225 122.487 121.223 0.066 0.000 2.272 504 L HA 0.267 4.595 4.340 -0.019 0.000 0.289 504 L C 1.219 178.098 176.870 0.015 0.000 1.032 504 L CA -0.689 54.172 54.840 0.035 0.000 0.810 504 L CB 1.246 43.321 42.059 0.026 0.000 1.205 504 L HN 0.078 nan 8.230 nan 0.000 0.422 505 T N -0.019 114.548 114.554 0.022 0.000 2.855 505 T HA 0.117 4.455 4.350 -0.019 0.000 0.314 505 T C -1.829 172.903 174.700 0.053 0.000 1.077 505 T CA -1.228 60.889 62.100 0.028 0.000 1.095 505 T CB 0.918 69.806 68.868 0.032 0.000 0.987 505 T HN 0.327 nan 8.240 nan 0.000 0.546 506 P HA -0.128 nan 4.420 nan 0.000 0.215 506 P C 1.772 179.195 177.300 0.205 0.000 1.157 506 P CA 1.846 65.053 63.100 0.178 0.000 0.874 506 P CB -0.352 31.412 31.700 0.107 0.000 0.790 507 A N -0.010 122.880 122.820 0.117 0.000 1.865 507 A HA -0.289 4.019 4.320 -0.019 0.000 0.217 507 A C 2.149 179.785 177.584 0.086 0.000 1.191 507 A CA 2.088 54.186 52.037 0.102 0.000 0.623 507 A CB -1.424 17.614 19.000 0.064 0.000 0.826 507 A HN 0.200 nan 8.150 nan 0.000 0.444 508 E N -0.891 119.341 120.200 0.054 0.000 2.070 508 E HA -0.178 4.161 4.350 -0.019 0.000 0.197 508 E C 2.103 178.704 176.600 0.001 0.000 1.004 508 E CA 1.795 58.209 56.400 0.023 0.000 0.805 508 E CB -0.472 29.235 29.700 0.011 0.000 0.744 508 E HN 0.652 nan 8.360 nan 0.000 0.451 509 T N 0.532 115.081 114.554 -0.008 0.000 2.788 509 T HA -0.125 4.214 4.350 -0.019 0.000 0.268 509 T C 2.098 176.720 174.700 -0.129 0.000 1.044 509 T CA 1.255 63.277 62.100 -0.130 0.000 1.139 509 T CB -0.176 68.532 68.868 -0.266 0.000 0.867 509 T HN 0.035 nan 8.240 nan 0.000 0.454 510 S N 0.759 116.492 115.700 0.056 0.000 2.399 510 S HA -0.066 4.393 4.470 -0.019 0.000 0.231 510 S C 2.296 176.933 174.600 0.061 0.000 1.022 510 S CA 0.587 58.859 58.200 0.119 0.000 0.983 510 S CB -0.429 62.909 63.200 0.230 0.000 0.803 510 S HN 0.316 nan 8.310 nan 0.000 0.480 511 V N 2.321 122.258 119.914 0.038 0.000 2.261 511 V HA -0.220 3.889 4.120 -0.019 0.000 0.246 511 V C 2.386 178.491 176.094 0.019 0.000 1.047 511 V CA 1.779 64.097 62.300 0.030 0.000 1.015 511 V CB -0.646 31.187 31.823 0.017 0.000 0.642 511 V HN 0.436 nan 8.190 nan 0.000 0.446 512 R N -0.155 120.339 120.500 -0.011 0.000 2.092 512 R HA -0.049 4.279 4.340 -0.019 0.000 0.231 512 R C 2.291 178.594 176.300 0.005 0.000 1.119 512 R CA 1.249 57.342 56.100 -0.011 0.000 0.970 512 R CB -0.470 29.800 30.300 -0.050 0.000 0.864 512 R HN 0.409 nan 8.270 nan 0.000 0.440 513 L N 0.290 121.490 121.223 -0.038 0.000 2.027 513 L HA -0.111 4.218 4.340 -0.019 0.000 0.206 513 L C 2.839 179.772 176.870 0.106 0.000 1.074 513 L CA 1.177 56.008 54.840 -0.014 0.000 0.745 513 L CB -0.450 41.555 42.059 -0.089 0.000 0.898 513 L HN 0.181 nan 8.230 nan 0.000 0.433 514 R N 0.265 120.821 120.500 0.094 0.000 2.096 514 R HA -0.237 4.092 4.340 -0.019 0.000 0.240 514 R C 2.325 178.691 176.300 0.111 0.000 1.139 514 R CA 1.767 57.933 56.100 0.109 0.000 0.952 514 R CB -0.301 30.052 30.300 0.088 0.000 0.854 514 R HN 0.378 nan 8.270 nan 0.000 0.436 515 A N -0.091 122.787 122.820 0.095 0.000 1.908 515 A HA -0.244 4.065 4.320 -0.019 0.000 0.218 515 A C 2.012 179.660 177.584 0.106 0.000 1.181 515 A CA 1.528 53.616 52.037 0.085 0.000 0.627 515 A CB -0.915 18.125 19.000 0.067 0.000 0.818 515 A HN 0.617 nan 8.150 nan 0.000 0.445 516 Y N -0.138 120.173 120.300 0.018 0.000 2.181 516 Y HA -0.138 4.399 4.550 -0.020 0.000 0.288 516 Y C 1.780 177.714 175.900 0.057 0.000 1.146 516 Y CA 1.755 59.868 58.100 0.022 0.000 1.164 516 Y CB -0.234 38.222 38.460 -0.006 0.000 0.982 516 Y HN 0.190 nan 8.280 nan 0.000 0.515 517 L N 0.532 121.940 121.223 0.308 0.000 2.478 517 L HA -0.072 4.257 4.340 -0.019 0.000 0.223 517 L C 1.722 178.651 176.870 0.098 0.000 1.140 517 L CA 1.285 56.259 54.840 0.225 0.000 0.842 517 L CB -0.875 41.314 42.059 0.217 0.000 0.953 517 L HN 0.372 nan 8.230 nan 0.000 0.452 518 N N -1.441 117.302 118.700 0.072 0.000 2.270 518 N HA 0.029 4.757 4.740 -0.019 0.000 0.198 518 N C -0.394 175.128 175.510 0.020 0.000 1.117 518 N CA 0.038 53.115 53.050 0.044 0.000 0.845 518 N CB 0.476 38.993 38.487 0.049 0.000 0.980 518 N HN 0.147 nan 8.380 nan 0.000 0.486 519 T N 2.299 116.845 114.554 -0.013 0.000 2.772 519 T HA 0.371 4.709 4.350 -0.019 0.000 0.288 519 T C -2.531 172.158 174.700 -0.019 0.000 0.994 519 T CA -1.117 60.966 62.100 -0.027 0.000 0.951 519 T CB 1.956 70.773 68.868 -0.084 0.000 0.933 519 T HN 0.044 nan 8.240 nan 0.000 0.447 520 P HA 0.367 nan 4.420 nan 0.000 0.270 520 P C 1.018 178.365 177.300 0.078 0.000 1.223 520 P CA 0.406 63.526 63.100 0.035 0.000 0.785 520 P CB 0.374 32.092 31.700 0.029 0.000 0.923 521 G N -0.181 108.609 108.800 -0.017 0.000 2.141 521 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.242 521 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.242 521 G C -0.262 174.677 174.900 0.066 0.000 0.982 521 G CA -0.263 44.792 45.100 -0.076 0.000 0.662 521 G HN 0.416 nan 8.290 nan 0.000 0.527 522 L N -0.444 120.790 121.223 0.018 0.000 2.301 522 L HA 0.576 4.905 4.340 -0.019 0.000 0.264 522 L C -2.130 174.780 176.870 0.066 0.000 1.016 522 L CA -2.676 52.153 54.840 -0.019 0.000 0.821 522 L CB 1.832 43.706 42.059 -0.309 0.000 1.346 522 L HN -0.187 nan 8.230 nan 0.000 0.429 523 P HA 0.021 nan 4.420 nan 0.000 0.265 523 P C -0.903 176.617 177.300 0.367 0.000 1.193 523 P CA -0.105 63.182 63.100 0.311 0.000 0.765 523 P CB 0.574 32.545 31.700 0.452 0.000 0.823 524 V N 1.653 121.643 119.914 0.126 0.000 2.834 524 V HA 0.838 4.946 4.120 -0.019 0.000 0.313 524 V C -0.335 175.512 176.094 -0.412 0.000 1.060 524 V CA -0.837 61.439 62.300 -0.040 0.000 0.989 524 V CB 1.642 33.441 31.823 -0.040 0.000 1.041 524 V HN 0.871 nan 8.190 nan 0.000 0.459 525 C N 2.739 121.780 119.300 -0.431 0.000 3.241 525 C HA 0.457 4.906 4.460 -0.019 0.000 0.348 525 C C -0.448 174.365 174.990 -0.295 0.000 1.180 525 C CA -0.386 58.276 59.018 -0.594 0.000 1.273 525 C CB 1.268 28.198 27.740 -1.349 0.000 1.620 525 C HN 1.141 nan 8.230 nan 0.000 0.510 526 Q N 2.652 122.288 119.800 -0.273 0.000 2.269 526 Q HA 0.057 4.386 4.340 -0.019 0.000 0.300 526 Q C 0.001 175.771 176.000 -0.384 0.000 1.070 526 Q CA 0.922 56.521 55.803 -0.339 0.000 0.957 526 Q CB 0.491 28.951 28.738 -0.463 0.000 1.131 526 Q HN 0.660 nan 8.270 nan 0.000 0.377 527 D N 2.547 122.798 120.400 -0.249 0.000 2.348 527 D HA -0.039 4.590 4.640 -0.019 0.000 0.259 527 D C -0.399 175.882 176.300 -0.032 0.000 1.296 527 D CA 0.457 54.415 54.000 -0.071 0.000 0.931 527 D CB 0.174 40.974 40.800 0.000 0.000 1.067 527 D HN 0.596 nan 8.370 nan 0.000 0.503 528 H N 3.268 122.472 119.070 0.224 0.000 2.567 528 H HA 0.172 4.717 4.556 -0.019 0.000 0.267 528 H C 1.602 177.121 175.328 0.319 0.000 1.148 528 H CA -0.361 55.806 56.048 0.200 0.000 1.031 528 H CB 0.810 30.691 29.762 0.197 0.000 1.691 528 H HN 0.296 nan 8.280 nan 0.000 0.588 529 L N 0.295 121.775 121.223 0.428 0.000 2.042 529 L HA -0.200 4.128 4.340 -0.019 0.000 0.210 529 L C 2.460 179.503 176.870 0.288 0.000 1.076 529 L CA 1.656 56.769 54.840 0.455 0.000 0.749 529 L CB -0.225 42.041 42.059 0.344 0.000 0.893 529 L HN 0.476 nan 8.230 nan 0.000 0.432 530 E N -0.002 120.314 120.200 0.193 0.000 2.077 530 E HA -0.257 4.082 4.350 -0.019 0.000 0.193 530 E C 2.107 178.730 176.600 0.038 0.000 0.989 530 E CA 1.331 57.793 56.400 0.103 0.000 0.800 530 E CB -0.073 29.678 29.700 0.084 0.000 0.746 530 E HN 0.360 nan 8.360 nan 0.000 0.452 531 F N -0.077 119.790 119.950 -0.137 0.000 2.039 531 F HA -0.156 4.359 4.527 -0.019 0.000 0.294 531 F C 1.722 177.357 175.800 -0.276 0.000 1.130 531 F CA 1.768 59.573 58.000 -0.325 0.000 1.189 531 F CB -0.879 37.738 39.000 -0.638 0.000 0.983 531 F HN 0.086 nan 8.300 nan 0.000 0.471 532 W N 1.014 122.142 121.300 -0.287 0.000 2.321 532 W HA -0.205 4.445 4.660 -0.017 0.000 0.306 532 W C 2.670 178.781 176.519 -0.680 0.000 1.217 532 W CA 1.331 58.383 57.345 -0.488 0.000 1.257 532 W CB -0.546 28.794 29.460 -0.200 0.000 1.145 532 W HN 0.181 nan 8.180 nan 0.000 0.509 533 E N 0.639 120.538 120.200 -0.502 0.000 2.077 533 E HA -0.245 4.094 4.350 -0.019 0.000 0.193 533 E C 2.320 178.837 176.600 -0.138 0.000 0.989 533 E CA 1.939 58.079 56.400 -0.434 0.000 0.800 533 E CB -0.247 29.388 29.700 -0.108 0.000 0.746 533 E HN 0.251 nan 8.360 nan 0.000 0.452 534 S N -0.149 115.475 115.700 -0.127 0.000 2.382 534 S HA -0.124 4.335 4.470 -0.019 0.000 0.228 534 S C 2.138 176.760 174.600 0.036 0.000 1.027 534 S CA 1.271 59.455 58.200 -0.027 0.000 0.991 534 S CB -0.590 62.565 63.200 -0.075 0.000 0.823 534 S HN 0.143 nan 8.310 nan 0.000 0.469 535 V N 1.030 120.841 119.914 -0.171 0.000 2.261 535 V HA -0.121 3.988 4.120 -0.019 0.000 0.246 535 V C 2.313 178.384 176.094 -0.038 0.000 1.047 535 V CA 2.057 64.292 62.300 -0.108 0.000 1.015 535 V CB -1.100 30.536 31.823 -0.313 0.000 0.642 535 V HN 0.478 nan 8.190 nan 0.000 0.446 536 F N 0.637 120.528 119.950 -0.099 0.000 2.269 536 F HA -0.139 4.377 4.527 -0.018 0.000 0.301 536 F C 2.518 178.259 175.800 -0.098 0.000 1.082 536 F CA 1.636 59.578 58.000 -0.096 0.000 1.360 536 F CB -1.173 37.736 39.000 -0.152 0.000 1.041 536 F HN 0.100 nan 8.300 nan 0.000 0.512 537 T N -1.013 113.586 114.554 0.074 0.000 2.881 537 T HA -0.123 4.216 4.350 -0.019 0.000 0.270 537 T C 2.262 176.883 174.700 -0.132 0.000 1.068 537 T CA 1.361 63.460 62.100 -0.003 0.000 1.131 537 T CB -0.695 68.188 68.868 0.025 0.000 0.871 537 T HN 0.443 nan 8.240 nan 0.000 0.479 538 G N 0.705 109.384 108.800 -0.202 0.000 2.777 538 G HA2 0.177 4.125 3.960 -0.019 0.000 0.211 538 G HA3 0.177 4.125 3.960 -0.019 0.000 0.211 538 G C 0.625 175.336 174.900 -0.316 0.000 1.149 538 G CA -0.233 44.584 45.100 -0.471 0.000 0.785 538 G HN 0.451 nan 8.290 nan 0.000 0.536 539 L N 3.365 124.391 121.223 -0.328 0.000 2.480 539 L HA 0.234 4.563 4.340 -0.019 0.000 0.243 539 L C 0.618 177.292 176.870 -0.327 0.000 1.315 539 L CA -0.407 53.987 54.840 -0.743 0.000 1.231 539 L CB -0.756 40.825 42.059 -0.797 0.000 1.444 539 L HN 0.086 nan 8.230 nan 0.000 0.409 540 T N -3.752 110.744 114.554 -0.097 0.000 2.934 540 T HA 0.301 4.640 4.350 -0.019 0.000 0.283 540 T C 0.591 175.408 174.700 0.196 0.000 1.005 540 T CA -0.521 61.560 62.100 -0.031 0.000 1.041 540 T CB 1.173 69.862 68.868 -0.298 0.000 1.042 540 T HN 0.497 nan 8.240 nan 0.000 0.505 541 H N -1.188 118.023 119.070 0.236 0.000 2.839 541 H HA -0.130 4.414 4.556 -0.019 0.000 0.298 541 H C 0.300 175.721 175.328 0.155 0.000 1.224 541 H CA 0.338 56.485 56.048 0.166 0.000 1.144 541 H CB -1.913 27.916 29.762 0.112 0.000 1.372 541 H HN 0.827 nan 8.280 nan 0.000 0.408 542 I N 0.799 121.562 120.570 0.321 0.000 3.112 542 I HA -0.050 4.109 4.170 -0.019 0.000 0.284 542 I C 0.910 177.042 176.117 0.024 0.000 1.227 542 I CA 0.276 61.658 61.300 0.136 0.000 1.369 542 I CB 0.508 38.554 38.000 0.077 0.000 1.376 542 I HN 0.214 nan 8.210 nan 0.000 0.608 543 D N 4.350 124.711 120.400 -0.065 0.000 2.325 543 D HA 0.295 4.923 4.640 -0.019 0.000 0.251 543 D C 0.882 177.120 176.300 -0.104 0.000 1.196 543 D CA 0.424 54.323 54.000 -0.169 0.000 0.866 543 D CB 1.541 42.047 40.800 -0.490 0.000 1.101 543 D HN 0.595 nan 8.370 nan 0.000 0.476 544 A N 3.978 126.757 122.820 -0.068 0.000 1.892 544 A HA -0.290 4.019 4.320 -0.019 0.000 0.218 544 A C 1.936 179.540 177.584 0.032 0.000 1.188 544 A CA 1.764 53.794 52.037 -0.012 0.000 0.631 544 A CB -0.873 18.122 19.000 -0.008 0.000 0.822 544 A HN 0.848 nan 8.150 nan 0.000 0.447 545 H N -0.955 118.030 119.070 -0.142 0.000 2.293 545 H HA -0.089 4.456 4.556 -0.019 0.000 0.300 545 H C 1.795 177.162 175.328 0.065 0.000 1.082 545 H CA 1.851 57.850 56.048 -0.081 0.000 1.308 545 H CB -0.680 28.991 29.762 -0.151 0.000 1.375 545 H HN 0.555 nan 8.280 nan 0.000 0.495 546 F N -0.217 119.701 119.950 -0.054 0.000 2.091 546 F HA -0.246 4.270 4.527 -0.019 0.000 0.299 546 F C 2.841 178.569 175.800 -0.119 0.000 1.103 546 F CA 0.498 58.423 58.000 -0.124 0.000 1.228 546 F CB -0.311 38.644 39.000 -0.074 0.000 0.984 546 F HN 0.175 nan 8.300 nan 0.000 0.477 547 L N -0.265 121.013 121.223 0.092 0.000 2.012 547 L HA -0.288 4.041 4.340 -0.019 0.000 0.210 547 L C 2.787 179.613 176.870 -0.074 0.000 1.073 547 L CA 1.739 56.562 54.840 -0.027 0.000 0.748 547 L CB -0.506 41.519 42.059 -0.057 0.000 0.891 547 L HN 0.189 nan 8.230 nan 0.000 0.431 548 S N -0.691 114.986 115.700 -0.039 0.000 2.359 548 S HA -0.274 4.185 4.470 -0.019 0.000 0.224 548 S C 1.830 176.397 174.600 -0.055 0.000 1.035 548 S CA 1.737 59.907 58.200 -0.050 0.000 1.018 548 S CB -0.141 63.085 63.200 0.043 0.000 0.876 548 S HN 0.557 nan 8.310 nan 0.000 0.448 549 Q N 0.022 119.789 119.800 -0.055 0.000 2.079 549 Q HA -0.088 4.241 4.340 -0.019 0.000 0.200 549 Q C 2.552 178.524 176.000 -0.046 0.000 0.974 549 Q CA 1.869 57.636 55.803 -0.059 0.000 0.840 549 Q CB -0.715 27.962 28.738 -0.100 0.000 0.898 549 Q HN 0.882 nan 8.270 nan 0.000 0.430 550 T N -0.433 114.089 114.554 -0.054 0.000 2.821 550 T HA -0.077 4.262 4.350 -0.019 0.000 0.267 550 T C 1.717 176.393 174.700 -0.040 0.000 1.046 550 T CA 0.842 62.909 62.100 -0.055 0.000 1.139 550 T CB -0.050 68.784 68.868 -0.056 0.000 0.871 550 T HN 0.148 nan 8.240 nan 0.000 0.454 551 K N 0.962 121.300 120.400 -0.102 0.000 2.025 551 K HA -0.092 4.217 4.320 -0.019 0.000 0.207 551 K C 2.638 179.272 176.600 0.057 0.000 1.049 551 K CA 1.339 57.544 56.287 -0.136 0.000 0.933 551 K CB -0.297 31.863 32.500 -0.566 0.000 0.714 551 K HN 0.450 nan 8.250 nan 0.000 0.438 552 Q N 0.713 120.525 119.800 0.020 0.000 2.170 552 Q HA -0.108 4.221 4.340 -0.019 0.000 0.203 552 Q C 1.763 177.805 176.000 0.070 0.000 0.976 552 Q CA 1.274 57.121 55.803 0.073 0.000 0.858 552 Q CB -0.011 28.754 28.738 0.044 0.000 0.907 552 Q HN 0.314 nan 8.270 nan 0.000 0.433 553 A N -0.229 122.614 122.820 0.039 0.000 2.167 553 A HA 0.169 4.478 4.320 -0.019 0.000 0.214 553 A C 1.514 179.123 177.584 0.040 0.000 1.151 553 A CA 0.958 53.011 52.037 0.027 0.000 0.735 553 A CB -0.530 18.467 19.000 -0.006 0.000 0.802 553 A HN 0.605 nan 8.150 nan 0.000 0.467 554 G N -0.301 108.548 108.800 0.082 0.000 2.179 554 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.257 554 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.257 554 G C -0.213 174.718 174.900 0.052 0.000 1.010 554 G CA 0.403 45.559 45.100 0.093 0.000 0.736 554 G HN 0.516 nan 8.290 nan 0.000 0.513 555 D N 0.219 120.639 120.400 0.034 0.000 2.382 555 D HA 0.316 4.945 4.640 -0.019 0.000 0.245 555 D C 0.968 177.282 176.300 0.023 0.000 1.120 555 D CA -0.127 53.875 54.000 0.003 0.000 0.890 555 D CB 0.312 41.084 40.800 -0.047 0.000 1.201 555 D HN 0.433 nan 8.370 nan 0.000 0.433 556 N N 1.463 120.174 118.700 0.018 0.000 2.508 556 N HA 0.106 4.835 4.740 -0.019 0.000 0.264 556 N C -0.324 175.256 175.510 0.116 0.000 1.216 556 N CA -0.266 52.766 53.050 -0.029 0.000 0.943 556 N CB 0.355 38.846 38.487 0.007 0.000 1.113 556 N HN 0.403 nan 8.380 nan 0.000 0.447 557 F N -0.708 119.274 119.950 0.054 0.000 3.039 557 F HA -0.173 4.344 4.527 -0.017 0.000 0.287 557 F C -1.260 174.597 175.800 0.095 0.000 0.956 557 F CA -0.442 57.610 58.000 0.087 0.000 0.971 557 F CB -1.366 37.672 39.000 0.062 0.000 0.943 557 F HN 0.583 nan 8.300 nan 0.000 0.766 558 P HA -0.286 nan 4.420 nan 0.000 0.216 558 P C 1.554 178.944 177.300 0.150 0.000 1.150 558 P CA 1.958 65.117 63.100 0.099 0.000 0.843 558 P CB -0.028 31.683 31.700 0.019 0.000 0.787 559 Y N 0.566 120.951 120.300 0.141 0.000 2.163 559 Y HA -0.120 4.419 4.550 -0.019 0.000 0.288 559 Y C 2.651 178.727 175.900 0.293 0.000 1.136 559 Y CA 1.390 59.615 58.100 0.209 0.000 1.147 559 Y CB -0.882 37.739 38.460 0.269 0.000 0.987 559 Y HN -0.256 nan 8.280 nan 0.000 0.509 560 L N -1.354 120.166 121.223 0.494 0.000 2.046 560 L HA -0.240 4.089 4.340 -0.019 0.000 0.208 560 L C 2.288 179.406 176.870 0.413 0.000 1.077 560 L CA 1.151 56.225 54.840 0.390 0.000 0.747 560 L CB -0.733 41.413 42.059 0.145 0.000 0.896 560 L HN 0.129 nan 8.230 nan 0.000 0.432 561 V N 0.043 120.110 119.914 0.255 0.000 2.261 561 V HA -0.292 3.817 4.120 -0.019 0.000 0.246 561 V C 2.731 178.924 176.094 0.164 0.000 1.047 561 V CA 1.885 64.249 62.300 0.108 0.000 1.015 561 V CB -0.820 30.901 31.823 -0.170 0.000 0.642 561 V HN 0.489 nan 8.190 nan 0.000 0.446 562 A N -1.431 121.441 122.820 0.087 0.000 1.972 562 A HA -0.270 4.039 4.320 -0.019 0.000 0.219 562 A C 2.137 179.770 177.584 0.081 0.000 1.169 562 A CA 2.028 54.102 52.037 0.062 0.000 0.635 562 A CB -0.744 18.259 19.000 0.005 0.000 0.810 562 A HN 0.632 nan 8.150 nan 0.000 0.446 563 Y N 0.035 120.332 120.300 -0.004 0.000 2.200 563 Y HA -0.210 4.329 4.550 -0.019 0.000 0.290 563 Y C 2.655 178.590 175.900 0.058 0.000 1.137 563 Y CA 2.244 60.349 58.100 0.008 0.000 1.163 563 Y CB -0.277 38.197 38.460 0.023 0.000 0.988 563 Y HN 0.433 nan 8.280 nan 0.000 0.518 564 Q N 0.532 120.449 119.800 0.194 0.000 2.061 564 Q HA -0.173 4.155 4.340 -0.019 0.000 0.204 564 Q C 2.283 178.218 176.000 -0.108 0.000 0.984 564 Q CA 2.213 58.023 55.803 0.012 0.000 0.846 564 Q CB -0.777 28.073 28.738 0.187 0.000 0.902 564 Q HN 0.471 nan 8.270 nan 0.000 0.421 565 A N -0.706 122.128 122.820 0.024 0.000 1.940 565 A HA -0.189 4.120 4.320 -0.019 0.000 0.219 565 A C 2.292 179.820 177.584 -0.092 0.000 1.176 565 A CA 2.002 53.937 52.037 -0.169 0.000 0.631 565 A CB -1.047 17.752 19.000 -0.335 0.000 0.814 565 A HN 0.526 nan 8.150 nan 0.000 0.446 566 T N -0.450 114.121 114.554 0.029 0.000 2.746 566 T HA -0.107 4.232 4.350 -0.019 0.000 0.267 566 T C 1.884 176.517 174.700 -0.113 0.000 1.039 566 T CA 1.578 63.721 62.100 0.071 0.000 1.142 566 T CB -0.382 68.350 68.868 -0.227 0.000 0.866 566 T HN 0.180 nan 8.240 nan 0.000 0.444 567 V N 1.039 120.780 119.914 -0.288 0.000 2.270 567 V HA -0.196 3.913 4.120 -0.019 0.000 0.245 567 V C 2.871 178.857 176.094 -0.181 0.000 1.043 567 V CA 1.390 63.527 62.300 -0.272 0.000 1.014 567 V CB -0.883 30.680 31.823 -0.433 0.000 0.645 567 V HN 0.601 nan 8.190 nan 0.000 0.447 568 C N 0.559 119.727 119.300 -0.219 0.000 2.367 568 C HA -0.228 4.221 4.460 -0.019 0.000 0.276 568 C C 3.134 178.068 174.990 -0.092 0.000 1.195 568 C CA 1.109 60.005 59.018 -0.203 0.000 1.756 568 C CB -1.536 26.020 27.740 -0.306 0.000 2.046 568 C HN 0.641 nan 8.230 nan 0.000 0.453 569 A N 0.189 123.000 122.820 -0.015 0.000 1.917 569 A HA -0.243 4.066 4.320 -0.019 0.000 0.219 569 A C 2.096 179.712 177.584 0.053 0.000 1.182 569 A CA 2.204 54.291 52.037 0.083 0.000 0.633 569 A CB -0.580 18.588 19.000 0.280 0.000 0.819 569 A HN 0.524 nan 8.150 nan 0.000 0.448 570 R N -0.612 119.908 120.500 0.033 0.000 2.293 570 R HA 0.059 4.387 4.340 -0.019 0.000 0.219 570 R C 1.304 177.618 176.300 0.023 0.000 1.091 570 R CA 1.104 57.217 56.100 0.023 0.000 1.004 570 R CB -0.445 29.864 30.300 0.016 0.000 0.865 570 R HN 0.461 nan 8.270 nan 0.000 0.469 571 A N -0.826 121.998 122.820 0.006 0.000 2.564 571 A HA 0.184 4.492 4.320 -0.019 0.000 0.279 571 A C -0.165 177.387 177.584 -0.053 0.000 1.232 571 A CA -0.347 51.684 52.037 -0.009 0.000 0.950 571 A CB 0.276 19.280 19.000 0.006 0.000 1.138 571 A HN 0.191 nan 8.150 nan 0.000 0.526 572 Q N -1.200 118.588 119.800 -0.021 0.000 2.407 572 Q HA -0.258 4.071 4.340 -0.019 0.000 0.277 572 Q C 0.295 176.244 176.000 -0.085 0.000 1.161 572 Q CA 1.084 56.885 55.803 -0.005 0.000 0.924 572 Q CB -2.308 26.460 28.738 0.050 0.000 1.318 572 Q HN 1.068 nan 8.270 nan 0.000 0.513 573 A N 1.013 123.766 122.820 -0.112 0.000 2.324 573 A HA 0.756 5.064 4.320 -0.019 0.000 0.330 573 A C -2.084 175.407 177.584 -0.154 0.000 1.165 573 A CA -1.441 50.499 52.037 -0.161 0.000 0.813 573 A CB 1.049 19.941 19.000 -0.180 0.000 1.197 573 A HN -0.035 nan 8.150 nan 0.000 0.484 574 P HA 0.245 nan 4.420 nan 0.000 0.272 574 P C -2.701 174.310 177.300 -0.481 0.000 1.230 574 P CA -1.078 61.897 63.100 -0.207 0.000 0.788 574 P CB 0.143 31.805 31.700 -0.064 0.000 0.949 575 P HA 0.212 nan 4.420 nan 0.000 0.276 575 P C -2.041 174.628 177.300 -1.051 0.000 1.261 575 P CA -1.778 60.650 63.100 -1.119 0.000 0.800 575 P CB -0.560 30.255 31.700 -1.474 0.000 1.066 576 P HA -0.138 nan 4.420 nan 0.000 0.217 576 P C 0.469 177.472 177.300 -0.494 0.000 1.148 576 P CA 1.862 64.580 63.100 -0.638 0.000 0.834 576 P CB -0.015 31.400 31.700 -0.475 0.000 0.783 577 S N -4.447 110.854 115.700 -0.666 0.000 2.636 577 S HA 0.308 4.767 4.470 -0.019 0.000 0.266 577 S C -1.530 172.797 174.600 -0.454 0.000 1.147 577 S CA -0.950 57.032 58.200 -0.363 0.000 0.815 577 S CB -0.104 63.086 63.200 -0.018 0.000 1.119 577 S HN -0.007 nan 8.310 nan 0.000 0.470 578 W N 1.530 122.877 121.300 0.079 0.000 2.817 578 W HA 0.383 5.032 4.660 -0.019 0.000 0.433 578 W C 0.479 177.090 176.519 0.153 0.000 0.838 578 W CA -0.500 56.913 57.345 0.114 0.000 2.356 578 W CB 0.263 29.749 29.460 0.044 0.000 1.216 578 W HN 0.700 nan 8.180 nan 0.000 0.793 579 D N 0.570 121.177 120.400 0.345 0.000 2.357 579 D HA -0.084 4.545 4.640 -0.019 0.000 0.242 579 D C 1.359 177.761 176.300 0.170 0.000 1.153 579 D CA 0.322 54.455 54.000 0.222 0.000 0.918 579 D CB 1.421 42.325 40.800 0.173 0.000 1.181 579 D HN -0.034 nan 8.370 nan 0.000 0.435 580 Q N 1.453 121.299 119.800 0.078 0.000 2.308 580 Q HA -0.197 4.132 4.340 -0.019 0.000 0.209 580 Q C 1.872 177.837 176.000 -0.058 0.000 0.985 580 Q CA 1.641 57.465 55.803 0.035 0.000 0.881 580 Q CB -0.429 28.315 28.738 0.011 0.000 0.917 580 Q HN 0.664 nan 8.270 nan 0.000 0.443 581 M N -3.384 116.090 119.600 -0.210 0.000 2.659 581 M HA 0.074 4.543 4.480 -0.019 0.000 0.243 581 M C 0.028 175.919 176.300 -0.681 0.000 1.111 581 M CA 0.832 55.845 55.300 -0.478 0.000 1.070 581 M CB -0.122 32.080 32.600 -0.662 0.000 1.525 581 M HN 0.125 nan 8.290 nan 0.000 0.517 582 W N 1.293 122.564 121.300 -0.048 0.000 2.684 582 W HA 0.279 4.929 4.660 -0.016 0.000 0.381 582 W C 1.349 177.849 176.519 -0.032 0.000 0.975 582 W CA -0.802 56.474 57.345 -0.115 0.000 1.789 582 W CB 0.443 29.758 29.460 -0.242 0.000 1.161 582 W HN 0.219 nan 8.180 nan 0.000 0.564 583 K N 0.250 120.749 120.400 0.164 0.000 2.442 583 K HA -0.184 4.125 4.320 -0.019 0.000 0.199 583 K C 1.552 178.210 176.600 0.097 0.000 1.044 583 K CA 1.521 57.902 56.287 0.157 0.000 0.941 583 K CB -0.943 31.609 32.500 0.087 0.000 0.759 583 K HN 0.357 nan 8.250 nan 0.000 0.472 584 C N -0.799 118.509 119.300 0.015 0.000 2.576 584 C HA 0.303 4.752 4.460 -0.019 0.000 0.267 584 C C 1.626 176.541 174.990 -0.123 0.000 1.364 584 C CA -0.548 58.425 59.018 -0.075 0.000 1.723 584 C CB -1.109 26.525 27.740 -0.176 0.000 1.778 584 C HN 0.498 nan 8.230 nan 0.000 0.572 585 L N -0.593 120.627 121.223 -0.006 0.000 2.858 585 L HA 0.281 4.610 4.340 -0.019 0.000 0.251 585 L C 2.186 179.228 176.870 0.288 0.000 1.149 585 L CA -0.071 54.807 54.840 0.063 0.000 0.955 585 L CB -0.198 41.853 42.059 -0.012 0.000 1.289 585 L HN 0.178 nan 8.230 nan 0.000 0.542 586 I N 0.849 121.586 120.570 0.278 0.000 2.145 586 I HA -0.329 3.830 4.170 -0.019 0.000 0.244 586 I C 2.468 178.608 176.117 0.039 0.000 1.075 586 I CA 1.888 63.264 61.300 0.127 0.000 1.332 586 I CB -0.107 37.933 38.000 0.067 0.000 1.033 586 I HN 0.169 nan 8.210 nan 0.000 0.410 587 R N -0.463 120.085 120.500 0.080 0.000 2.293 587 R HA -0.042 4.287 4.340 -0.019 0.000 0.219 587 R C 1.705 178.052 176.300 0.078 0.000 1.091 587 R CA 0.793 56.933 56.100 0.067 0.000 1.004 587 R CB -0.241 30.116 30.300 0.095 0.000 0.865 587 R HN 0.412 nan 8.270 nan 0.000 0.469 588 L N -0.439 120.854 121.223 0.118 0.000 2.693 588 L HA 0.087 4.416 4.340 -0.019 0.000 0.235 588 L C 1.978 178.925 176.870 0.128 0.000 1.127 588 L CA -0.008 54.910 54.840 0.132 0.000 0.914 588 L CB 0.079 42.243 42.059 0.175 0.000 1.193 588 L HN 0.028 nan 8.230 nan 0.000 0.502 589 K N 1.370 121.814 120.400 0.074 0.000 2.059 589 K HA -0.208 4.101 4.320 -0.019 0.000 0.212 589 K C -0.543 176.072 176.600 0.026 0.000 1.050 589 K CA 1.863 58.155 56.287 0.008 0.000 0.927 589 K CB -0.644 31.637 32.500 -0.366 0.000 0.714 589 K HN 0.148 nan 8.250 nan 0.000 0.447 590 P HA -0.166 nan 4.420 nan 0.000 0.216 590 P C 0.812 178.134 177.300 0.036 0.000 1.153 590 P CA 1.961 65.062 63.100 0.003 0.000 0.858 590 P CB -0.070 31.626 31.700 -0.007 0.000 0.789 591 T N -4.558 110.036 114.554 0.067 0.000 3.122 591 T HA 0.236 4.575 4.350 -0.019 0.000 0.250 591 T C 0.405 175.210 174.700 0.175 0.000 1.067 591 T CA -0.101 62.055 62.100 0.093 0.000 0.966 591 T CB -0.680 68.235 68.868 0.079 0.000 1.002 591 T HN -0.074 nan 8.240 nan 0.000 0.542 592 L N 4.042 125.373 121.223 0.179 0.000 2.265 592 L HA 0.547 4.876 4.340 -0.019 0.000 0.289 592 L C 0.157 177.161 176.870 0.224 0.000 1.033 592 L CA -1.005 53.946 54.840 0.186 0.000 0.814 592 L CB 0.584 42.746 42.059 0.172 0.000 1.203 592 L HN 0.457 nan 8.230 nan 0.000 0.423 593 H N 1.962 121.050 119.070 0.030 0.000 2.949 593 H HA 0.807 5.352 4.556 -0.019 0.000 0.356 593 H C 0.096 175.423 175.328 -0.001 0.000 1.212 593 H CA -0.346 55.714 56.048 0.020 0.000 1.136 593 H CB 1.662 31.433 29.762 0.015 0.000 1.869 593 H HN 0.663 nan 8.280 nan 0.000 0.556 594 G N 0.371 109.164 108.800 -0.012 0.000 2.725 594 G HA2 -0.180 3.769 3.960 -0.019 0.000 0.220 594 G HA3 -0.180 3.769 3.960 -0.019 0.000 0.220 594 G C -3.048 171.795 174.900 -0.096 0.000 1.357 594 G CA -0.603 44.443 45.100 -0.091 0.000 0.866 594 G HN 0.678 nan 8.290 nan 0.000 0.548 595 P HA 0.403 nan 4.420 nan 0.000 0.274 595 P C 0.132 177.345 177.300 -0.146 0.000 1.237 595 P CA 0.058 63.095 63.100 -0.106 0.000 0.793 595 P CB 0.704 32.354 31.700 -0.083 0.000 0.977 596 T N 3.546 117.996 114.554 -0.174 0.000 2.817 596 T HA 0.300 4.639 4.350 -0.019 0.000 0.293 596 T C -2.287 172.289 174.700 -0.207 0.000 0.964 596 T CA -1.242 60.717 62.100 -0.234 0.000 1.085 596 T CB 0.190 68.871 68.868 -0.311 0.000 0.921 596 T HN 0.203 nan 8.240 nan 0.000 0.502 597 P HA 0.223 nan 4.420 nan 0.000 0.268 597 P C -0.576 176.558 177.300 -0.276 0.000 1.541 597 P CA -0.551 62.434 63.100 -0.190 0.000 1.093 597 P CB 0.013 31.581 31.700 -0.220 0.000 1.551 598 L N 3.984 125.067 121.223 -0.233 0.000 2.361 598 L HA 0.098 4.427 4.340 -0.019 0.000 0.278 598 L C 0.883 177.563 176.870 -0.316 0.000 1.113 598 L CA 0.526 55.198 54.840 -0.279 0.000 0.849 598 L CB 0.095 42.031 42.059 -0.204 0.000 1.155 598 L HN 0.316 nan 8.230 nan 0.000 0.452 599 L N 5.638 126.546 121.223 -0.525 0.000 2.316 599 L HA 0.186 4.514 4.340 -0.019 0.000 0.207 599 L C -0.541 175.952 176.870 -0.629 0.000 1.070 599 L CA -0.005 54.446 54.840 -0.648 0.000 0.820 599 L CB -0.186 41.255 42.059 -1.029 0.000 0.992 599 L HN 0.654 nan 8.230 nan 0.000 0.466 600 Y N -2.667 117.471 120.300 -0.270 0.000 2.818 600 Y HA 0.500 5.040 4.550 -0.018 0.000 0.341 600 Y C -0.944 174.785 175.900 -0.285 0.000 1.283 600 Y CA -2.197 55.601 58.100 -0.503 0.000 1.075 600 Y CB 0.548 38.375 38.460 -1.056 0.000 1.370 600 Y HN -0.222 nan 8.280 nan 0.000 0.448 601 R N 1.493 121.979 120.500 -0.023 0.000 2.288 601 R HA 0.620 4.949 4.340 -0.019 0.000 0.326 601 R C -1.421 174.933 176.300 0.089 0.000 0.959 601 R CA -0.603 55.524 56.100 0.045 0.000 0.834 601 R CB 1.194 31.501 30.300 0.011 0.000 1.157 601 R HN 0.649 nan 8.270 nan 0.000 0.470 602 L N 3.331 124.647 121.223 0.155 0.000 2.599 602 L HA 0.444 4.773 4.340 -0.019 0.000 0.241 602 L C 0.553 177.485 176.870 0.103 0.000 1.207 602 L CA -0.385 54.515 54.840 0.100 0.000 0.987 602 L CB 0.887 43.017 42.059 0.118 0.000 1.318 602 L HN 1.006 nan 8.230 nan 0.000 0.458 603 G N 0.917 109.764 108.800 0.079 0.000 2.466 603 G HA2 0.051 4.000 3.960 -0.019 0.000 0.316 603 G HA3 0.051 4.000 3.960 -0.019 0.000 0.316 603 G C -0.432 174.516 174.900 0.082 0.000 1.270 603 G CA -0.481 44.665 45.100 0.076 0.000 0.982 603 G HN 0.593 nan 8.290 nan 0.000 0.506 604 A N -1.134 121.731 122.820 0.075 0.000 2.462 604 A HA 0.579 4.888 4.320 -0.019 0.000 0.243 604 A C 0.450 178.068 177.584 0.057 0.000 1.076 604 A CA 0.642 52.713 52.037 0.057 0.000 0.773 604 A CB 0.611 19.642 19.000 0.052 0.000 1.010 604 A HN 1.883 nan 8.150 nan 0.000 0.493 605 V N 3.897 123.821 119.914 0.017 0.000 2.326 605 V HA 0.200 4.308 4.120 -0.019 0.000 0.281 605 V C 0.304 176.376 176.094 -0.037 0.000 1.015 605 V CA -0.434 61.849 62.300 -0.029 0.000 0.823 605 V CB 1.064 32.856 31.823 -0.052 0.000 1.009 605 V HN 1.010 nan 8.190 nan 0.000 0.436 606 Q N 1.916 121.689 119.800 -0.046 0.000 2.376 606 Q HA 0.135 4.463 4.340 -0.019 0.000 0.206 606 Q C 0.869 176.841 176.000 -0.047 0.000 0.921 606 Q CA 0.392 56.179 55.803 -0.027 0.000 0.911 606 Q CB 0.259 29.000 28.738 0.006 0.000 1.032 606 Q HN 0.794 nan 8.270 nan 0.000 0.510 607 N N 1.728 120.368 118.700 -0.101 0.000 2.493 607 N HA 0.041 4.770 4.740 -0.019 0.000 0.275 607 N C -0.341 175.113 175.510 -0.095 0.000 1.186 607 N CA -0.191 52.797 53.050 -0.103 0.000 0.978 607 N CB 1.106 39.489 38.487 -0.174 0.000 1.184 607 N HN 0.049 nan 8.380 nan 0.000 0.487 608 E N 0.502 120.658 120.200 -0.074 0.000 2.398 608 E HA 0.148 4.486 4.350 -0.019 0.000 0.263 608 E C -0.819 175.726 176.600 -0.093 0.000 1.046 608 E CA -0.458 55.903 56.400 -0.065 0.000 0.908 608 E CB 0.931 30.604 29.700 -0.045 0.000 0.963 608 E HN 0.082 nan 8.360 nan 0.000 0.431 609 V N 1.999 121.863 119.914 -0.083 0.000 2.715 609 V HA 0.430 4.539 4.120 -0.019 0.000 0.310 609 V C 0.132 176.179 176.094 -0.078 0.000 1.054 609 V CA -0.558 61.684 62.300 -0.097 0.000 0.928 609 V CB 1.881 33.647 31.823 -0.094 0.000 1.007 609 V HN 0.923 nan 8.190 nan 0.000 0.437 610 T N 1.079 115.583 114.554 -0.084 0.000 2.926 610 T HA 0.525 4.864 4.350 -0.019 0.000 0.289 610 T C 0.123 174.791 174.700 -0.052 0.000 1.054 610 T CA -0.063 62.002 62.100 -0.058 0.000 1.015 610 T CB 2.015 70.853 68.868 -0.051 0.000 1.167 610 T HN 0.706 nan 8.240 nan 0.000 0.526 611 T N 0.734 115.271 114.554 -0.029 0.000 3.262 611 T HA 0.135 4.473 4.350 -0.019 0.000 0.300 611 T C 1.524 176.229 174.700 0.009 0.000 0.959 611 T CA 0.362 62.451 62.100 -0.018 0.000 0.936 611 T CB -0.057 68.799 68.868 -0.021 0.000 1.169 611 T HN 0.818 nan 8.240 nan 0.000 0.532 612 T N -1.033 113.528 114.554 0.012 0.000 3.088 612 T HA 0.021 4.360 4.350 -0.019 0.000 0.259 612 T C 0.767 175.484 174.700 0.029 0.000 1.122 612 T CA 0.154 62.261 62.100 0.011 0.000 1.095 612 T CB -0.321 68.541 68.868 -0.009 0.000 0.930 612 T HN 0.385 nan 8.240 nan 0.000 0.508 613 H N 2.970 122.020 119.070 -0.034 0.000 2.964 613 H HA 0.121 4.666 4.556 -0.018 0.000 0.328 613 H C -1.709 173.623 175.328 0.006 0.000 1.030 613 H CA -1.627 54.407 56.048 -0.023 0.000 1.445 613 H CB 1.495 31.231 29.762 -0.043 0.000 1.449 613 H HN 0.011 nan 8.280 nan 0.000 0.581 614 P HA -0.223 nan 4.420 nan 0.000 0.216 614 P C 1.708 179.143 177.300 0.225 0.000 1.154 614 P CA 1.090 64.228 63.100 0.063 0.000 0.865 614 P CB 0.290 31.967 31.700 -0.038 0.000 0.789 615 I N -1.178 119.640 120.570 0.414 0.000 2.361 615 I HA -0.163 3.995 4.170 -0.019 0.000 0.251 615 I C 1.869 178.125 176.117 0.232 0.000 1.133 615 I CA 1.819 63.307 61.300 0.314 0.000 1.413 615 I CB -1.947 36.218 38.000 0.275 0.000 1.073 615 I HN 0.045 nan 8.210 nan 0.000 0.424 616 T N 0.948 115.603 114.554 0.168 0.000 2.821 616 T HA -0.140 4.198 4.350 -0.019 0.000 0.267 616 T C 1.953 176.704 174.700 0.086 0.000 1.046 616 T CA 1.158 63.301 62.100 0.072 0.000 1.139 616 T CB -0.091 68.791 68.868 0.023 0.000 0.871 616 T HN 0.329 nan 8.240 nan 0.000 0.454 617 K N 0.041 120.506 120.400 0.108 0.000 2.148 617 K HA -0.070 4.239 4.320 -0.019 0.000 0.204 617 K C 2.091 178.741 176.600 0.084 0.000 1.050 617 K CA 1.049 57.383 56.287 0.078 0.000 0.942 617 K CB -0.245 32.299 32.500 0.073 0.000 0.724 617 K HN 0.375 nan 8.250 nan 0.000 0.446 618 Y N 1.632 121.959 120.300 0.044 0.000 2.163 618 Y HA -0.157 4.381 4.550 -0.019 0.000 0.288 618 Y C 1.754 177.677 175.900 0.038 0.000 1.136 618 Y CA 1.338 59.459 58.100 0.035 0.000 1.147 618 Y CB -0.156 38.325 38.460 0.035 0.000 0.987 618 Y HN -0.090 nan 8.280 nan 0.000 0.509 619 I N -0.274 120.274 120.570 -0.036 0.000 2.315 619 I HA -0.341 3.818 4.170 -0.019 0.000 0.248 619 I C 2.433 178.526 176.117 -0.040 0.000 1.117 619 I CA 1.506 62.768 61.300 -0.063 0.000 1.404 619 I CB -0.422 37.674 38.000 0.161 0.000 1.071 619 I HN 0.306 nan 8.210 nan 0.000 0.419 620 M N 0.490 120.084 119.600 -0.010 0.000 2.108 620 M HA -0.225 4.244 4.480 -0.019 0.000 0.261 620 M C 2.559 178.825 176.300 -0.057 0.000 1.066 620 M CA 2.113 57.409 55.300 -0.006 0.000 1.107 620 M CB -0.488 32.113 32.600 0.000 0.000 1.356 620 M HN 0.335 nan 8.290 nan 0.000 0.406 621 A N -0.544 122.205 122.820 -0.117 0.000 1.933 621 A HA -0.176 4.133 4.320 -0.019 0.000 0.218 621 A C 2.219 179.698 177.584 -0.176 0.000 1.175 621 A CA 1.648 53.600 52.037 -0.142 0.000 0.628 621 A CB -1.216 17.689 19.000 -0.158 0.000 0.814 621 A HN 0.641 nan 8.150 nan 0.000 0.444 622 C N -0.293 118.851 119.300 -0.260 0.000 2.432 622 C HA -0.077 4.372 4.460 -0.019 0.000 0.280 622 C C 2.537 177.534 174.990 0.011 0.000 1.353 622 C CA 0.924 59.838 59.018 -0.173 0.000 1.766 622 C CB -1.098 26.464 27.740 -0.296 0.000 1.924 622 C HN 0.578 nan 8.230 nan 0.000 0.509 623 M N 1.563 121.168 119.600 0.009 0.000 2.706 623 M HA 0.005 4.474 4.480 -0.019 0.000 0.251 623 M C 0.696 176.885 176.300 -0.185 0.000 1.070 623 M CA 1.026 56.248 55.300 -0.131 0.000 1.073 623 M CB -1.480 31.066 32.600 -0.090 0.000 1.449 623 M HN 0.389 nan 8.290 nan 0.000 0.531 624 S N 0.000 115.627 115.700 -0.122 0.000 2.498 624 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 624 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 624 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517