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 2f55_1_C DATA FIRST_RESID 190 DATA SEQUENCE PPAVPQTFQV AHLHAPTGSG KSTKVPAAYA AQGYKVLVLN PSVAATLGFG DATA SEQUENCE AYMSKAHGID PNIRTGVRTI TTGGSITYST YGKFLADGGC SGGAYDIIIC DATA SEQUENCE DECHSTDSTT ILGIGTVLDQ AETAGARLVV LATATPPGSV TVPHPNIEEI DATA SEQUENCE GLSNNGEIPF YGKAIPIEAI KGGRHLIFCH SKKKCDELAA KLTGLGLNAV DATA SEQUENCE AYYRGLDVSV IPPIGDVVVV ATDALXXXFT GDFDSVIDCN TCVTQTVDFS DATA SEQUENCE LDPTFTIETT TVPQDAVSRS QRRGRTGRGR SGIYRFVTPG ERPSGMFDSS DATA SEQUENCE VLCECYDAGC AWYELTPAET SVRLRAYLNT PGLPVCQDHL EFWESVFTGL DATA SEQUENCE THIDAHFLSQ TKQAGDNFPY LVAYQATVCA RAQAPPPSWD QMWKCLIRLK DATA SEQUENCE PTLHGPTPLL YRLGAVQNEV ILTHPITKYI MACMS 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 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P C 0.000 177.232 177.300 -0.114 0.000 1.155 190 P CA 0.000 62.997 63.100 -0.171 0.000 0.800 190 P CB 0.000 31.463 31.700 -0.395 0.000 0.726 191 P HA 0.436 nan 4.420 nan 0.000 0.267 191 P C -0.383 176.909 177.300 -0.013 0.000 1.200 191 P CA -0.111 62.971 63.100 -0.030 0.000 0.772 191 P CB 0.068 31.752 31.700 -0.028 0.000 0.855 192 A N 2.567 125.372 122.820 -0.024 0.000 2.520 192 A HA 0.160 4.480 4.320 0.000 0.000 0.245 192 A C 0.256 177.845 177.584 0.009 0.000 1.072 192 A CA -0.492 51.539 52.037 -0.010 0.000 0.761 192 A CB -0.374 18.619 19.000 -0.012 0.000 1.004 192 A HN 0.459 nan 8.150 nan 0.000 0.499 193 V N 5.482 125.416 119.914 0.035 0.000 2.611 193 V HA -0.025 4.095 4.120 0.000 0.000 0.296 193 V C -1.673 174.395 176.094 -0.042 0.000 1.006 193 V CA -0.391 61.887 62.300 -0.037 0.000 1.194 193 V CB -0.927 30.821 31.823 -0.126 0.000 0.871 193 V HN 0.796 nan 8.190 nan 0.000 0.470 194 P HA 0.073 nan 4.420 nan 0.000 0.269 194 P C 0.634 177.925 177.300 -0.015 0.000 1.217 194 P CA -0.076 62.993 63.100 -0.052 0.000 0.783 194 P CB 0.553 32.197 31.700 -0.094 0.000 0.898 195 Q N -0.269 119.535 119.800 0.007 0.000 2.398 195 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 195 Q C 0.831 176.857 176.000 0.043 0.000 0.932 195 Q CA 0.820 56.643 55.803 0.033 0.000 0.916 195 Q CB 0.270 29.026 28.738 0.030 0.000 1.024 195 Q HN 0.714 nan 8.270 nan 0.000 0.504 196 T N -3.260 111.317 114.554 0.038 0.000 2.619 196 T HA 0.344 4.694 4.350 0.000 0.000 0.244 196 T C -0.695 174.069 174.700 0.106 0.000 0.893 196 T CA -0.812 61.333 62.100 0.075 0.000 1.093 196 T CB 0.336 69.246 68.868 0.070 0.000 1.567 196 T HN 0.055 nan 8.240 nan 0.000 0.549 197 F N 1.660 121.597 119.950 -0.021 0.000 2.408 197 F HA 0.725 5.252 4.527 0.000 0.000 0.344 197 F C -0.236 175.538 175.800 -0.044 0.000 1.112 197 F CA -0.553 57.427 58.000 -0.034 0.000 1.096 197 F CB 1.459 40.444 39.000 -0.024 0.000 1.129 197 F HN 0.622 nan 8.300 nan 0.000 0.486 198 Q N 3.839 123.185 119.800 -0.756 0.000 2.284 198 Q HA 0.467 4.807 4.340 0.000 0.000 0.269 198 Q C -1.697 173.853 176.000 -0.749 0.000 1.026 198 Q CA -0.590 54.858 55.803 -0.592 0.000 0.831 198 Q CB 2.261 30.821 28.738 -0.297 0.000 1.322 198 Q HN 0.526 nan 8.270 nan 0.000 0.419 199 V N 3.024 122.585 119.914 -0.588 0.000 2.184 199 V HA 0.651 4.771 4.120 0.000 0.000 0.262 199 V C 0.097 175.896 176.094 -0.493 0.000 1.209 199 V CA -0.275 61.727 62.300 -0.497 0.000 1.070 199 V CB 0.123 31.747 31.823 -0.333 0.000 1.244 199 V HN 0.822 nan 8.190 nan 0.000 0.477 200 A N 3.850 126.399 122.820 -0.452 0.000 2.313 200 A HA 0.628 4.948 4.320 0.000 0.000 0.261 200 A C -0.020 177.219 177.584 -0.575 0.000 1.090 200 A CA -0.286 51.490 52.037 -0.436 0.000 0.807 200 A CB 0.354 19.199 19.000 -0.257 0.000 1.055 200 A HN 0.748 nan 8.150 nan 0.000 0.492 201 H N -0.220 118.724 119.070 -0.210 0.000 2.569 201 H HA 0.588 5.144 4.556 0.000 0.000 0.357 201 H C -1.431 173.698 175.328 -0.331 0.000 1.153 201 H CA -0.551 55.314 56.048 -0.304 0.000 1.193 201 H CB 1.740 31.216 29.762 -0.476 0.000 1.602 201 H HN 0.448 nan 8.280 nan 0.000 0.523 202 L N 2.635 123.760 121.223 -0.164 0.000 2.409 202 L HA 0.283 4.623 4.340 0.000 0.000 0.272 202 L C -1.002 175.883 176.870 0.026 0.000 0.980 202 L CA -0.337 54.449 54.840 -0.089 0.000 0.826 202 L CB 0.956 43.002 42.059 -0.021 0.000 1.268 202 L HN 0.680 nan 8.230 nan 0.000 0.407 203 H N 4.777 123.849 119.070 0.004 0.000 2.380 203 H HA 0.708 5.264 4.556 0.000 0.000 0.231 203 H C -0.555 174.756 175.328 -0.027 0.000 1.415 203 H CA -0.570 55.468 56.048 -0.017 0.000 1.433 203 H CB 1.213 30.957 29.762 -0.029 0.000 1.544 203 H HN 0.777 nan 8.280 nan 0.000 0.503 204 A N 2.812 125.683 122.820 0.085 0.000 2.325 204 A HA 0.497 4.817 4.320 0.000 0.000 0.333 204 A C -2.366 175.221 177.584 0.006 0.000 1.155 204 A CA -1.850 50.205 52.037 0.030 0.000 0.814 204 A CB 0.809 19.817 19.000 0.013 0.000 1.206 204 A HN 0.273 nan 8.150 nan 0.000 0.482 205 P HA 0.052 nan 4.420 nan 0.000 0.266 205 P C -0.027 177.262 177.300 -0.018 0.000 1.193 205 P CA 0.325 63.414 63.100 -0.018 0.000 0.770 205 P CB -0.049 31.644 31.700 -0.012 0.000 0.836 206 T N 0.470 115.009 114.554 -0.026 0.000 2.933 206 T HA 0.263 4.613 4.350 0.000 0.000 0.306 206 T C 1.159 175.853 174.700 -0.010 0.000 1.045 206 T CA 1.006 63.095 62.100 -0.018 0.000 1.143 206 T CB -0.711 68.142 68.868 -0.024 0.000 1.003 206 T HN 0.878 nan 8.240 nan 0.000 0.540 207 G N 2.060 110.857 108.800 -0.005 0.000 2.370 207 G HA2 -0.105 3.855 3.960 0.000 0.000 0.295 207 G HA3 -0.105 3.855 3.960 0.000 0.000 0.295 207 G C 0.296 175.184 174.900 -0.020 0.000 1.045 207 G CA 0.068 45.160 45.100 -0.013 0.000 1.199 207 G HN 1.622 nan 8.290 nan 0.000 0.513 208 S N -0.928 114.755 115.700 -0.029 0.000 3.041 208 S HA 0.544 5.014 4.470 0.000 0.000 0.250 208 S C 1.552 176.132 174.600 -0.033 0.000 0.898 208 S CA 0.829 59.016 58.200 -0.022 0.000 1.100 208 S CB 0.648 63.839 63.200 -0.014 0.000 1.149 208 S HN 2.403 nan 8.310 nan 0.000 0.540 209 G N 2.257 111.022 108.800 -0.060 0.000 2.199 209 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 209 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 209 G C 0.950 175.796 174.900 -0.090 0.000 0.982 209 G CA 0.521 45.580 45.100 -0.069 0.000 0.632 209 G HN 0.546 nan 8.290 nan 0.000 0.529 210 K N 0.758 121.111 120.400 -0.079 0.000 2.000 210 K HA -0.120 4.200 4.320 0.000 0.000 0.218 210 K C 2.252 178.794 176.600 -0.096 0.000 1.053 210 K CA 1.994 58.244 56.287 -0.061 0.000 0.946 210 K CB -0.393 32.091 32.500 -0.027 0.000 0.723 210 K HN 0.847 nan 8.250 nan 0.000 0.446 211 S N -0.626 114.956 115.700 -0.196 0.000 2.481 211 S HA 0.146 4.616 4.470 0.000 0.000 0.243 211 S C 0.527 174.835 174.600 -0.486 0.000 1.152 211 S CA 0.097 58.130 58.200 -0.278 0.000 1.168 211 S CB 0.914 63.946 63.200 -0.279 0.000 0.835 211 S HN 0.365 nan 8.310 nan 0.000 0.474 212 T N -0.418 113.951 114.554 -0.309 0.000 3.466 212 T HA 0.258 4.608 4.350 0.000 0.000 0.281 212 T C 0.975 175.588 174.700 -0.145 0.000 0.857 212 T CA 0.159 62.090 62.100 -0.281 0.000 0.961 212 T CB -0.214 68.370 68.868 -0.472 0.000 1.211 212 T HN 0.290 nan 8.240 nan 0.000 0.559 213 K N 0.546 120.895 120.400 -0.085 0.000 2.365 213 K HA 0.372 4.692 4.320 0.000 0.000 0.195 213 K C 1.672 178.259 176.600 -0.021 0.000 1.079 213 K CA 0.714 57.005 56.287 0.007 0.000 0.979 213 K CB 0.556 33.086 32.500 0.050 0.000 0.929 213 K HN 0.219 nan 8.250 nan 0.000 0.523 214 V N 2.481 122.366 119.914 -0.049 0.000 2.649 214 V HA -0.039 4.081 4.120 0.000 0.000 0.248 214 V C -1.249 174.850 176.094 0.009 0.000 1.054 214 V CA 1.147 63.408 62.300 -0.064 0.000 1.073 214 V CB -0.378 31.430 31.823 -0.025 0.000 0.699 214 V HN 0.277 nan 8.190 nan 0.000 0.463 215 P HA -0.052 nan 4.420 nan 0.000 0.215 215 P C 1.588 178.945 177.300 0.095 0.000 1.160 215 P CA 1.863 65.022 63.100 0.098 0.000 0.869 215 P CB 0.031 31.715 31.700 -0.026 0.000 0.782 216 A N 0.212 123.051 122.820 0.031 0.000 2.178 216 A HA 0.043 4.363 4.320 0.000 0.000 0.218 216 A C 2.343 179.960 177.584 0.056 0.000 1.157 216 A CA 1.560 53.630 52.037 0.055 0.000 0.689 216 A CB -1.337 17.690 19.000 0.044 0.000 0.787 216 A HN 0.246 nan 8.150 nan 0.000 0.465 217 A N -1.338 121.468 122.820 -0.023 0.000 1.929 217 A HA 0.051 4.371 4.320 0.000 0.000 0.216 217 A C 1.981 179.480 177.584 -0.141 0.000 1.176 217 A CA 1.279 53.232 52.037 -0.139 0.000 0.628 217 A CB -0.530 18.276 19.000 -0.323 0.000 0.816 217 A HN 0.607 nan 8.150 nan 0.000 0.444 218 Y N -0.652 119.660 120.300 0.019 0.000 2.262 218 Y HA 0.149 4.699 4.550 0.000 0.000 0.295 218 Y C 2.901 178.872 175.900 0.118 0.000 1.121 218 Y CA 0.471 58.606 58.100 0.058 0.000 1.144 218 Y CB -0.431 38.018 38.460 -0.018 0.000 1.043 218 Y HN 0.281 nan 8.280 nan 0.000 0.528 219 A N 0.918 123.885 122.820 0.245 0.000 1.985 219 A HA -0.252 4.068 4.320 0.000 0.000 0.223 219 A C 1.726 179.389 177.584 0.132 0.000 1.189 219 A CA 1.875 54.006 52.037 0.156 0.000 0.658 219 A CB -1.214 17.844 19.000 0.096 0.000 0.820 219 A HN 0.339 nan 8.150 nan 0.000 0.464 220 A N -1.536 121.356 122.820 0.121 0.000 3.157 220 A HA 0.578 4.898 4.320 0.000 0.000 0.276 220 A C 0.424 178.067 177.584 0.099 0.000 1.524 220 A CA 0.480 52.571 52.037 0.089 0.000 1.236 220 A CB -0.296 18.746 19.000 0.069 0.000 1.173 220 A HN 0.569 nan 8.150 nan 0.000 0.595 221 Q N 0.320 120.191 119.800 0.119 0.000 1.406 221 Q HA 0.169 4.509 4.340 0.000 0.000 0.136 221 Q C 0.449 176.459 176.000 0.017 0.000 0.771 221 Q CA 0.610 56.484 55.803 0.119 0.000 0.654 221 Q CB -0.090 28.796 28.738 0.247 0.000 1.160 221 Q HN 1.702 nan 8.270 nan 0.000 0.330 222 G N 1.395 110.194 108.800 -0.002 0.000 2.324 222 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 222 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 222 G C -1.016 173.729 174.900 -0.259 0.000 1.079 222 G CA 0.550 45.577 45.100 -0.122 0.000 1.026 222 G HN 0.212 nan 8.290 nan 0.000 0.506 223 Y N -1.170 119.158 120.300 0.046 0.000 2.492 223 Y HA 0.531 5.081 4.550 0.000 0.000 0.346 223 Y C 0.484 176.398 175.900 0.022 0.000 0.997 223 Y CA -1.190 56.926 58.100 0.027 0.000 1.025 223 Y CB 1.791 40.268 38.460 0.028 0.000 1.263 223 Y HN 0.104 nan 8.280 nan 0.000 0.454 224 K N 3.318 123.838 120.400 0.201 0.000 2.250 224 K HA 0.437 4.757 4.320 0.000 0.000 0.280 224 K C -0.678 176.016 176.600 0.156 0.000 1.098 224 K CA -0.511 55.877 56.287 0.170 0.000 0.916 224 K CB 0.465 33.061 32.500 0.159 0.000 1.209 224 K HN 0.460 nan 8.250 nan 0.000 0.461 225 V N 1.353 121.310 119.914 0.072 0.000 2.716 225 V HA 0.591 4.711 4.120 0.000 0.000 0.304 225 V C -0.603 175.395 176.094 -0.160 0.000 1.053 225 V CA -1.087 61.170 62.300 -0.071 0.000 0.984 225 V CB 1.253 33.021 31.823 -0.090 0.000 1.021 225 V HN 0.526 nan 8.190 nan 0.000 0.467 226 L N 4.520 125.535 121.223 -0.347 0.000 2.409 226 L HA 0.801 5.141 4.340 0.000 0.000 0.272 226 L C -0.846 175.784 176.870 -0.400 0.000 0.980 226 L CA -0.308 54.204 54.840 -0.547 0.000 0.826 226 L CB 2.048 43.503 42.059 -1.006 0.000 1.268 226 L HN 0.606 nan 8.230 nan 0.000 0.407 227 V N 6.479 126.193 119.914 -0.334 0.000 2.349 227 V HA 0.435 4.555 4.120 0.000 0.000 0.284 227 V C -0.101 175.920 176.094 -0.123 0.000 1.014 227 V CA -0.455 61.738 62.300 -0.178 0.000 0.826 227 V CB 1.267 33.067 31.823 -0.039 0.000 1.009 227 V HN 0.646 nan 8.190 nan 0.000 0.431 228 L N 4.890 125.940 121.223 -0.289 0.000 2.292 228 L HA 0.556 4.896 4.340 0.000 0.000 0.284 228 L C 0.252 176.971 176.870 -0.252 0.000 1.065 228 L CA 0.002 54.546 54.840 -0.493 0.000 0.806 228 L CB 0.986 42.347 42.059 -1.162 0.000 1.175 228 L HN 0.566 nan 8.230 nan 0.000 0.431 229 N N 3.977 122.634 118.700 -0.071 0.000 2.292 229 N HA 0.414 5.154 4.740 0.000 0.000 0.303 229 N C -2.136 173.565 175.510 0.318 0.000 1.140 229 N CA -1.558 51.606 53.050 0.191 0.000 0.788 229 N CB 3.130 41.702 38.487 0.142 0.000 1.361 229 N HN 0.260 nan 8.380 nan 0.000 0.489 230 P HA 0.020 nan 4.420 nan 0.000 0.245 230 P C 0.295 177.653 177.300 0.097 0.000 1.206 230 P CA 0.383 63.628 63.100 0.240 0.000 0.781 230 P CB 0.593 32.301 31.700 0.012 0.000 0.994 231 S N -1.007 114.726 115.700 0.055 0.000 2.651 231 S HA 0.374 4.844 4.470 0.000 0.000 0.291 231 S C 1.107 175.696 174.600 -0.020 0.000 1.141 231 S CA -0.778 57.420 58.200 -0.003 0.000 1.027 231 S CB 1.300 64.477 63.200 -0.039 0.000 1.043 231 S HN -0.244 nan 8.310 nan 0.000 0.530 232 V N 3.599 123.495 119.914 -0.029 0.000 2.326 232 V HA 0.104 4.224 4.120 0.000 0.000 0.238 232 V C 2.737 178.790 176.094 -0.069 0.000 1.038 232 V CA 1.640 63.921 62.300 -0.031 0.000 1.032 232 V CB -1.471 30.342 31.823 -0.017 0.000 0.675 232 V HN 0.985 nan 8.190 nan 0.000 0.467 233 A N 0.586 123.366 122.820 -0.066 0.000 1.884 233 A HA -0.296 4.024 4.320 0.000 0.000 0.219 233 A C 2.401 179.882 177.584 -0.173 0.000 1.197 233 A CA 2.898 54.884 52.037 -0.086 0.000 0.637 233 A CB -1.144 17.823 19.000 -0.055 0.000 0.827 233 A HN 0.670 nan 8.150 nan 0.000 0.450 234 A N -1.725 120.964 122.820 -0.218 0.000 1.948 234 A HA -0.145 4.175 4.320 0.000 0.000 0.220 234 A C 2.307 179.491 177.584 -0.667 0.000 1.177 234 A CA 2.514 54.293 52.037 -0.430 0.000 0.636 234 A CB -1.215 17.573 19.000 -0.354 0.000 0.815 234 A HN 0.479 nan 8.150 nan 0.000 0.449 235 T N 0.003 114.334 114.554 -0.372 0.000 2.812 235 T HA 0.019 4.369 4.350 0.000 0.000 0.264 235 T C 1.719 176.300 174.700 -0.199 0.000 1.042 235 T CA 1.243 63.184 62.100 -0.264 0.000 1.140 235 T CB -0.316 68.515 68.868 -0.062 0.000 0.870 235 T HN 0.384 nan 8.240 nan 0.000 0.445 236 L N 0.699 121.841 121.223 -0.134 0.000 2.265 236 L HA 0.021 4.361 4.340 0.000 0.000 0.215 236 L C 2.706 179.522 176.870 -0.091 0.000 1.117 236 L CA 0.858 55.656 54.840 -0.069 0.000 0.782 236 L CB -0.753 41.282 42.059 -0.040 0.000 0.914 236 L HN 0.322 nan 8.230 nan 0.000 0.441 237 G N 0.004 108.689 108.800 -0.192 0.000 2.505 237 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 237 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 237 G C 1.214 176.073 174.900 -0.069 0.000 1.237 237 G CA 0.302 45.307 45.100 -0.159 0.000 0.802 237 G HN 0.089 nan 8.290 nan 0.000 0.549 238 F N 2.098 121.878 119.950 -0.282 0.000 2.063 238 F HA -0.133 4.394 4.527 0.000 0.000 0.298 238 F C 2.885 178.441 175.800 -0.406 0.000 1.105 238 F CA 0.657 58.363 58.000 -0.490 0.000 1.215 238 F CB -1.317 37.082 39.000 -1.002 0.000 0.972 238 F HN 0.201 nan 8.300 nan 0.000 0.483 239 G N -0.414 108.253 108.800 -0.221 0.000 2.739 239 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 239 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 239 G C 1.946 176.910 174.900 0.106 0.000 1.298 239 G CA 1.936 47.055 45.100 0.032 0.000 0.804 239 G HN 0.552 nan 8.290 nan 0.000 0.623 240 A N 0.007 122.875 122.820 0.080 0.000 1.915 240 A HA -0.244 4.076 4.320 0.000 0.000 0.220 240 A C 2.268 179.918 177.584 0.110 0.000 1.198 240 A CA 2.440 54.527 52.037 0.083 0.000 0.647 240 A CB -1.013 18.025 19.000 0.063 0.000 0.825 240 A HN 0.744 nan 8.150 nan 0.000 0.456 241 Y N -0.096 120.216 120.300 0.020 0.000 2.097 241 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 241 Y C 2.329 178.261 175.900 0.054 0.000 1.152 241 Y CA 2.369 60.494 58.100 0.041 0.000 1.136 241 Y CB -0.363 38.130 38.460 0.055 0.000 0.975 241 Y HN 0.257 nan 8.280 nan 0.000 0.498 242 M N 0.035 119.748 119.600 0.188 0.000 2.143 242 M HA -0.265 4.215 4.480 0.000 0.000 0.258 242 M C 2.252 178.557 176.300 0.008 0.000 1.071 242 M CA 1.884 57.229 55.300 0.075 0.000 1.088 242 M CB -1.572 31.168 32.600 0.234 0.000 1.360 242 M HN 0.315 nan 8.290 nan 0.000 0.404 243 S N 0.051 115.769 115.700 0.030 0.000 2.338 243 S HA -0.111 4.359 4.470 0.000 0.000 0.218 243 S C 1.959 176.542 174.600 -0.028 0.000 1.032 243 S CA 1.086 59.299 58.200 0.023 0.000 0.999 243 S CB -0.171 63.052 63.200 0.039 0.000 0.905 243 S HN 0.364 nan 8.310 nan 0.000 0.439 244 K N 1.824 122.184 120.400 -0.066 0.000 1.991 244 K HA -0.092 4.228 4.320 0.000 0.000 0.212 244 K C 2.231 178.741 176.600 -0.150 0.000 1.049 244 K CA 1.688 57.922 56.287 -0.090 0.000 0.932 244 K CB -0.701 31.752 32.500 -0.078 0.000 0.717 244 K HN 0.272 nan 8.250 nan 0.000 0.441 245 A N 1.494 124.114 122.820 -0.334 0.000 1.858 245 A HA -0.112 4.208 4.320 0.000 0.000 0.216 245 A C 1.542 179.071 177.584 -0.092 0.000 1.190 245 A CA 1.119 52.943 52.037 -0.355 0.000 0.617 245 A CB -0.552 17.825 19.000 -1.039 0.000 0.827 245 A HN 0.503 nan 8.150 nan 0.000 0.443 246 H N -2.702 116.233 119.070 -0.225 0.000 3.348 246 H HA 0.460 5.016 4.556 0.000 0.000 0.199 246 H C 0.608 175.905 175.328 -0.052 0.000 1.596 246 H CA -0.283 55.715 56.048 -0.085 0.000 1.703 246 H CB 0.689 30.440 29.762 -0.018 0.000 1.296 246 H HN 0.326 nan 8.280 nan 0.000 0.970 247 G N 0.787 109.672 108.800 0.141 0.000 4.864 247 G HA2 0.324 4.284 3.960 0.000 0.000 0.280 247 G HA3 0.324 4.284 3.960 0.000 0.000 0.280 247 G C -0.664 174.286 174.900 0.084 0.000 1.239 247 G CA 0.039 45.182 45.100 0.072 0.000 0.951 247 G HN 0.322 nan 8.290 nan 0.000 0.583 248 I N -0.483 120.149 120.570 0.103 0.000 2.646 248 I HA 0.509 4.679 4.170 0.000 0.000 0.299 248 I C -1.505 174.668 176.117 0.093 0.000 1.036 248 I CA -1.065 60.292 61.300 0.095 0.000 1.074 248 I CB 2.844 40.909 38.000 0.107 0.000 1.258 248 I HN -0.166 nan 8.210 nan 0.000 0.430 249 D N 8.209 128.659 120.400 0.085 0.000 2.464 249 D HA 0.358 4.998 4.640 0.000 0.000 0.243 249 D C -2.405 173.957 176.300 0.103 0.000 1.104 249 D CA -1.165 52.887 54.000 0.087 0.000 0.883 249 D CB 1.315 42.154 40.800 0.064 0.000 1.050 249 D HN 0.270 nan 8.370 nan 0.000 0.524 250 P HA 0.103 nan 4.420 nan 0.000 0.276 250 P C -0.415 176.978 177.300 0.155 0.000 1.230 250 P CA -0.330 62.879 63.100 0.182 0.000 0.776 250 P CB 1.059 33.010 31.700 0.417 0.000 0.888 251 N N 3.028 121.796 118.700 0.114 0.000 2.448 251 N HA 0.194 4.934 4.740 0.000 0.000 0.250 251 N C 0.031 175.625 175.510 0.140 0.000 1.136 251 N CA -0.412 52.704 53.050 0.110 0.000 0.953 251 N CB 0.048 38.594 38.487 0.097 0.000 1.251 251 N HN 0.375 nan 8.380 nan 0.000 0.502 252 I N 2.473 123.133 120.570 0.150 0.000 2.428 252 I HA 0.263 4.433 4.170 0.000 0.000 0.289 252 I C 0.516 176.702 176.117 0.116 0.000 1.019 252 I CA -0.200 61.195 61.300 0.160 0.000 1.351 252 I CB 0.755 38.840 38.000 0.142 0.000 1.412 252 I HN 0.268 nan 8.210 nan 0.000 0.513 253 R N 4.205 124.772 120.500 0.113 0.000 2.518 253 R HA 0.392 4.732 4.340 0.000 0.000 0.296 253 R C -0.631 175.716 176.300 0.078 0.000 1.080 253 R CA -0.435 55.719 56.100 0.092 0.000 0.922 253 R CB 2.189 32.550 30.300 0.101 0.000 1.184 253 R HN 0.846 nan 8.270 nan 0.000 0.445 254 T N -2.175 112.417 114.554 0.063 0.000 2.598 254 T HA 0.506 4.856 4.350 0.000 0.000 0.254 254 T C 0.977 175.705 174.700 0.046 0.000 0.889 254 T CA -0.039 62.090 62.100 0.049 0.000 1.091 254 T CB 1.568 70.457 68.868 0.034 0.000 1.437 254 T HN 0.419 nan 8.240 nan 0.000 0.542 255 G N -0.321 108.499 108.800 0.033 0.000 2.743 255 G HA2 0.188 4.148 3.960 0.000 0.000 0.206 255 G HA3 0.188 4.148 3.960 0.000 0.000 0.206 255 G C 1.372 176.289 174.900 0.029 0.000 1.115 255 G CA 0.708 45.827 45.100 0.031 0.000 0.782 255 G HN 1.152 nan 8.290 nan 0.000 0.524 256 V N -2.571 117.357 119.914 0.023 0.000 3.541 256 V HA 0.532 4.652 4.120 0.000 0.000 0.267 256 V C 0.658 176.768 176.094 0.027 0.000 1.213 256 V CA -0.046 62.268 62.300 0.023 0.000 1.149 256 V CB -0.532 31.301 31.823 0.017 0.000 0.822 256 V HN 0.176 nan 8.190 nan 0.000 0.462 257 R N -1.415 119.104 120.500 0.031 0.000 2.728 257 R HA 0.615 4.955 4.340 0.000 0.000 0.274 257 R C -1.310 175.016 176.300 0.043 0.000 1.032 257 R CA -0.272 55.849 56.100 0.035 0.000 0.866 257 R CB 2.079 32.399 30.300 0.032 0.000 1.263 257 R HN 0.273 nan 8.270 nan 0.000 0.475 258 T N 1.230 115.811 114.554 0.045 0.000 2.903 258 T HA 0.668 5.018 4.350 0.000 0.000 0.299 258 T C -1.216 173.516 174.700 0.053 0.000 1.093 258 T CA -0.535 61.596 62.100 0.053 0.000 1.002 258 T CB 1.600 70.499 68.868 0.051 0.000 1.127 258 T HN 0.346 nan 8.240 nan 0.000 0.488 259 I N 1.849 122.456 120.570 0.061 0.000 2.602 259 I HA 0.214 4.384 4.170 0.000 0.000 0.274 259 I C -0.172 175.984 176.117 0.066 0.000 1.191 259 I CA -0.290 61.046 61.300 0.060 0.000 1.068 259 I CB 1.674 39.713 38.000 0.065 0.000 1.274 259 I HN 0.500 nan 8.210 nan 0.000 0.485 260 T N 2.756 117.344 114.554 0.056 0.000 2.817 260 T HA 0.442 4.792 4.350 0.000 0.000 0.293 260 T C 1.003 175.732 174.700 0.048 0.000 0.964 260 T CA -0.103 62.029 62.100 0.054 0.000 1.085 260 T CB 0.882 69.776 68.868 0.044 0.000 0.921 260 T HN 0.708 nan 8.240 nan 0.000 0.502 261 T N -1.233 113.352 114.554 0.051 0.000 3.087 261 T HA 0.399 4.749 4.350 0.000 0.000 0.283 261 T C 1.145 175.868 174.700 0.039 0.000 0.956 261 T CA 0.079 62.206 62.100 0.045 0.000 0.894 261 T CB 0.007 68.908 68.868 0.054 0.000 1.160 261 T HN 0.987 nan 8.240 nan 0.000 0.532 262 G N 0.731 109.554 108.800 0.038 0.000 2.354 262 G HA2 0.236 4.196 3.960 0.000 0.000 0.278 262 G HA3 0.236 4.196 3.960 0.000 0.000 0.278 262 G C 0.213 175.130 174.900 0.029 0.000 0.953 262 G CA -0.156 44.960 45.100 0.027 0.000 1.346 262 G HN 1.102 nan 8.290 nan 0.000 0.467 263 G N -0.506 108.318 108.800 0.039 0.000 2.533 263 G HA2 0.792 4.752 3.960 0.000 0.000 0.304 263 G HA3 0.792 4.752 3.960 0.000 0.000 0.304 263 G C 1.012 175.938 174.900 0.044 0.000 1.263 263 G CA 0.512 45.636 45.100 0.040 0.000 0.964 263 G HN 1.386 nan 8.290 nan 0.000 0.479 264 S N -0.198 115.529 115.700 0.044 0.000 2.440 264 S HA -0.015 4.455 4.470 0.000 0.000 0.238 264 S C 1.038 175.679 174.600 0.068 0.000 1.010 264 S CA 0.556 58.793 58.200 0.061 0.000 0.972 264 S CB -0.327 62.912 63.200 0.064 0.000 0.774 264 S HN 0.411 nan 8.310 nan 0.000 0.501 265 I N 1.576 122.153 120.570 0.011 0.000 2.498 265 I HA 0.360 4.530 4.170 0.000 0.000 0.301 265 I C -0.546 175.523 176.117 -0.081 0.000 0.984 265 I CA -0.311 60.924 61.300 -0.107 0.000 1.204 265 I CB 1.685 39.559 38.000 -0.211 0.000 1.362 265 I HN 0.054 nan 8.210 nan 0.000 0.471 266 T N 4.546 118.998 114.554 -0.171 0.000 3.223 266 T HA 0.272 4.622 4.350 0.000 0.000 0.334 266 T C -0.668 173.959 174.700 -0.122 0.000 0.940 266 T CA -0.507 61.566 62.100 -0.045 0.000 1.272 266 T CB -0.140 68.811 68.868 0.138 0.000 0.982 266 T HN 0.158 nan 8.240 nan 0.000 0.512 267 Y N 1.958 122.280 120.300 0.037 0.000 2.511 267 Y HA 0.486 5.036 4.550 0.000 0.000 0.332 267 Y C 1.126 177.032 175.900 0.009 0.000 1.177 267 Y CA 0.337 58.455 58.100 0.029 0.000 1.422 267 Y CB 0.767 39.288 38.460 0.103 0.000 1.271 267 Y HN 0.545 nan 8.280 nan 0.000 0.550 268 S N 1.076 116.839 115.700 0.105 0.000 2.596 268 S HA 0.604 5.074 4.470 0.000 0.000 0.270 268 S C -0.770 173.816 174.600 -0.023 0.000 1.155 268 S CA -0.707 57.520 58.200 0.044 0.000 0.827 268 S CB 1.006 64.225 63.200 0.032 0.000 1.130 268 S HN 0.708 nan 8.310 nan 0.000 0.467 269 T N 1.299 115.861 114.554 0.014 0.000 2.907 269 T HA 0.483 4.833 4.350 0.000 0.000 0.284 269 T C 0.719 175.440 174.700 0.034 0.000 1.004 269 T CA -0.346 61.764 62.100 0.016 0.000 1.063 269 T CB 0.609 69.510 68.868 0.056 0.000 0.992 269 T HN 0.606 nan 8.240 nan 0.000 0.483 270 Y N 2.273 122.601 120.300 0.047 0.000 2.128 270 Y HA -0.003 4.547 4.550 0.000 0.000 0.284 270 Y C 2.840 178.801 175.900 0.102 0.000 1.154 270 Y CA 2.154 60.299 58.100 0.076 0.000 1.149 270 Y CB -0.953 37.505 38.460 -0.002 0.000 0.976 270 Y HN 0.902 nan 8.280 nan 0.000 0.505 271 G N -0.626 108.294 108.800 0.201 0.000 2.442 271 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 271 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 271 G C 1.649 176.631 174.900 0.136 0.000 1.141 271 G CA 1.430 46.601 45.100 0.118 0.000 0.763 271 G HN 0.279 nan 8.290 nan 0.000 0.554 272 K N 0.200 120.673 120.400 0.121 0.000 2.044 272 K HA 0.052 4.372 4.320 0.000 0.000 0.204 272 K C 2.034 178.694 176.600 0.100 0.000 1.049 272 K CA 0.705 57.057 56.287 0.108 0.000 0.945 272 K CB -0.729 31.826 32.500 0.090 0.000 0.724 272 K HN 0.187 nan 8.250 nan 0.000 0.440 273 F N 0.884 120.827 119.950 -0.012 0.000 2.236 273 F HA -0.157 4.370 4.527 0.000 0.000 0.302 273 F C 1.226 177.005 175.800 -0.033 0.000 1.073 273 F CA 1.413 59.390 58.000 -0.038 0.000 1.336 273 F CB -0.015 38.916 39.000 -0.114 0.000 1.040 273 F HN 0.038 nan 8.300 nan 0.000 0.507 274 L N -0.418 120.667 121.223 -0.230 0.000 2.102 274 L HA 0.043 4.383 4.340 0.000 0.000 0.202 274 L C 2.833 179.583 176.870 -0.201 0.000 1.076 274 L CA 1.008 55.596 54.840 -0.419 0.000 0.761 274 L CB -1.192 40.482 42.059 -0.641 0.000 0.921 274 L HN 0.122 nan 8.230 nan 0.000 0.444 275 A N -0.090 122.783 122.820 0.089 0.000 1.892 275 A HA -0.281 4.039 4.320 0.000 0.000 0.218 275 A C 1.953 179.577 177.584 0.067 0.000 1.188 275 A CA 2.126 54.310 52.037 0.246 0.000 0.631 275 A CB -0.776 18.366 19.000 0.235 0.000 0.822 275 A HN 0.422 nan 8.150 nan 0.000 0.447 276 D N -1.222 119.168 120.400 -0.017 0.000 2.280 276 D HA -0.055 4.585 4.640 0.000 0.000 0.206 276 D C 1.355 177.605 176.300 -0.084 0.000 0.988 276 D CA 1.805 55.779 54.000 -0.043 0.000 0.886 276 D CB -0.228 40.538 40.800 -0.057 0.000 0.914 276 D HN 0.782 nan 8.370 nan 0.000 0.473 277 G N -0.723 107.983 108.800 -0.156 0.000 2.147 277 G HA2 0.073 4.033 3.960 0.000 0.000 0.128 277 G HA3 0.073 4.033 3.960 0.000 0.000 0.128 277 G C 0.698 175.446 174.900 -0.253 0.000 1.026 277 G CA 0.100 45.116 45.100 -0.140 0.000 0.693 277 G HN 0.738 nan 8.290 nan 0.000 0.499 278 G N -1.249 107.218 108.800 -0.555 0.000 2.598 278 G HA2 -0.020 3.940 3.960 0.000 0.000 0.244 278 G HA3 -0.020 3.940 3.960 0.000 0.000 0.244 278 G C 0.677 175.309 174.900 -0.446 0.000 1.302 278 G CA 0.417 45.057 45.100 -0.766 0.000 0.903 278 G HN 1.835 nan 8.290 nan 0.000 0.575 279 C N 1.596 120.900 119.300 0.007 0.000 2.281 279 C HA 0.742 5.202 4.460 0.000 0.000 0.336 279 C C 1.460 176.516 174.990 0.109 0.000 1.217 279 C CA 1.347 60.503 59.018 0.230 0.000 1.730 279 C CB -0.537 27.400 27.740 0.329 0.000 2.338 279 C HN 2.009 nan 8.230 nan 0.000 0.521 280 S N 2.912 118.671 115.700 0.098 0.000 6.009 280 S HA 0.077 4.547 4.470 0.000 0.000 0.104 280 S C 0.768 175.389 174.600 0.035 0.000 1.171 280 S CA 0.549 58.779 58.200 0.050 0.000 1.364 280 S CB -0.809 62.401 63.200 0.017 0.000 1.747 280 S HN 1.065 nan 8.310 nan 0.000 0.498 281 G N 0.940 109.757 108.800 0.028 0.000 3.209 281 G HA2 0.532 4.492 3.960 0.000 0.000 0.274 281 G HA3 0.532 4.492 3.960 0.000 0.000 0.274 281 G C 0.726 175.629 174.900 0.005 0.000 0.850 281 G CA 0.134 45.238 45.100 0.007 0.000 1.907 281 G HN 1.618 nan 8.290 nan 0.000 0.591 282 G N -0.430 108.332 108.800 -0.063 0.000 4.362 282 G HA2 0.394 4.354 3.960 0.000 0.000 0.220 282 G HA3 0.394 4.354 3.960 0.000 0.000 0.220 282 G C 0.995 175.624 174.900 -0.452 0.000 0.795 282 G CA 1.316 46.224 45.100 -0.321 0.000 0.920 282 G HN 1.601 nan 8.290 nan 0.000 0.715 283 A N -0.241 122.510 122.820 -0.114 0.000 1.620 283 A HA -0.229 4.091 4.320 0.000 0.000 0.371 283 A C 1.028 178.669 177.584 0.096 0.000 2.153 283 A CA 2.280 54.299 52.037 -0.030 0.000 1.078 283 A CB -1.640 17.315 19.000 -0.076 0.000 1.472 283 A HN 2.098 nan 8.150 nan 0.000 0.715 284 Y N -1.252 119.062 120.300 0.023 0.000 2.564 284 Y HA -0.143 4.407 4.550 0.000 0.000 0.026 284 Y C 0.819 176.726 175.900 0.012 0.000 1.760 284 Y CA 0.538 58.645 58.100 0.011 0.000 1.378 284 Y CB -1.072 37.390 38.460 0.003 0.000 2.026 284 Y HN 0.605 nan 8.280 nan 0.000 0.263 285 D N 1.568 122.083 120.400 0.193 0.000 2.085 285 D HA -0.010 4.630 4.640 0.000 0.000 0.199 285 D C 0.595 176.896 176.300 0.002 0.000 0.981 285 D CA 1.618 55.696 54.000 0.130 0.000 0.834 285 D CB 0.259 41.197 40.800 0.230 0.000 0.992 285 D HN 0.185 nan 8.370 nan 0.000 0.457 286 I N 0.901 121.417 120.570 -0.090 0.000 2.465 286 I HA 0.236 4.406 4.170 0.000 0.000 0.291 286 I C -0.551 175.436 176.117 -0.215 0.000 1.014 286 I CA -1.089 60.062 61.300 -0.248 0.000 1.093 286 I CB 1.739 39.414 38.000 -0.543 0.000 1.267 286 I HN -0.201 nan 8.210 nan 0.000 0.431 287 I N 7.365 127.809 120.570 -0.210 0.000 2.460 287 I HA 0.323 4.493 4.170 0.000 0.000 0.277 287 I C -0.150 175.830 176.117 -0.228 0.000 1.057 287 I CA -0.194 60.959 61.300 -0.245 0.000 1.179 287 I CB 0.327 38.206 38.000 -0.202 0.000 1.329 287 I HN 0.218 nan 8.210 nan 0.000 0.478 288 I N 5.055 125.492 120.570 -0.223 0.000 2.416 288 I HA 0.130 4.300 4.170 0.000 0.000 0.288 288 I C -0.036 175.999 176.117 -0.136 0.000 1.051 288 I CA 0.249 61.459 61.300 -0.151 0.000 1.375 288 I CB 0.466 38.402 38.000 -0.106 0.000 1.407 288 I HN 0.484 nan 8.210 nan 0.000 0.516 289 C N 5.399 124.666 119.300 -0.056 0.000 2.170 289 C HA 0.279 4.739 4.460 0.000 0.000 0.339 289 C C 0.606 175.685 174.990 0.148 0.000 1.056 289 C CA -0.807 58.245 59.018 0.056 0.000 1.535 289 C CB -1.257 26.551 27.740 0.113 0.000 1.785 289 C HN 0.681 nan 8.230 nan 0.000 0.440 290 D N 1.578 122.069 120.400 0.152 0.000 2.352 290 D HA -0.013 4.627 4.640 0.000 0.000 0.238 290 D C 0.948 177.398 176.300 0.250 0.000 1.286 290 D CA 0.789 54.903 54.000 0.191 0.000 0.923 290 D CB 0.601 41.531 40.800 0.217 0.000 1.146 290 D HN 0.555 nan 8.370 nan 0.000 0.471 291 E N -0.047 120.308 120.200 0.259 0.000 2.216 291 E HA -0.243 4.107 4.350 0.000 0.000 0.219 291 E C 1.004 177.731 176.600 0.212 0.000 1.317 291 E CA 0.609 57.206 56.400 0.329 0.000 0.716 291 E CB -2.327 27.494 29.700 0.201 0.000 1.135 291 E HN 0.510 nan 8.360 nan 0.000 0.359 292 C N 0.090 119.527 119.300 0.228 0.000 2.458 292 C HA 0.033 4.493 4.460 0.000 0.000 0.343 292 C C 1.795 176.867 174.990 0.137 0.000 1.384 292 C CA 0.330 59.428 59.018 0.132 0.000 1.555 292 C CB -1.390 26.432 27.740 0.136 0.000 1.599 292 C HN 0.549 nan 8.230 nan 0.000 0.600 293 H N -1.668 117.415 119.070 0.022 0.000 2.695 293 H HA 0.217 4.774 4.556 0.000 0.000 0.267 293 H C 0.812 176.162 175.328 0.037 0.000 0.973 293 H CA 0.302 56.359 56.048 0.015 0.000 1.223 293 H CB -1.087 28.668 29.762 -0.012 0.000 1.442 293 H HN 0.416 nan 8.280 nan 0.000 0.478 294 S N 2.176 117.486 115.700 -0.650 0.000 2.561 294 S HA 0.055 4.525 4.470 0.000 0.000 0.294 294 S C 0.768 175.284 174.600 -0.140 0.000 1.294 294 S CA 0.860 58.810 58.200 -0.416 0.000 1.055 294 S CB 0.453 63.401 63.200 -0.422 0.000 0.819 294 S HN 0.692 nan 8.310 nan 0.000 0.503 295 T N -0.632 113.877 114.554 -0.074 0.000 3.327 295 T HA 0.286 4.636 4.350 0.000 0.000 0.244 295 T C -0.617 173.943 174.700 -0.232 0.000 1.074 295 T CA -0.957 61.125 62.100 -0.031 0.000 1.156 295 T CB -0.497 68.510 68.868 0.232 0.000 1.087 295 T HN 0.630 nan 8.240 nan 0.000 0.575 296 D N 0.340 120.582 120.400 -0.264 0.000 2.299 296 D HA 0.287 4.927 4.640 0.000 0.000 0.243 296 D C 1.285 177.376 176.300 -0.349 0.000 0.982 296 D CA -0.496 53.332 54.000 -0.288 0.000 0.924 296 D CB 1.804 42.472 40.800 -0.219 0.000 1.238 296 D HN 0.235 nan 8.370 nan 0.000 0.484 297 S N 1.741 117.235 115.700 -0.342 0.000 2.389 297 S HA -0.313 4.157 4.470 0.000 0.000 0.229 297 S C 1.772 176.198 174.600 -0.291 0.000 1.048 297 S CA 2.198 60.193 58.200 -0.341 0.000 1.117 297 S CB -1.481 61.551 63.200 -0.280 0.000 1.020 297 S HN 0.654 nan 8.310 nan 0.000 0.430 298 T N 1.480 115.902 114.554 -0.219 0.000 2.570 298 T HA -0.192 4.158 4.350 0.000 0.000 0.266 298 T C 2.089 176.661 174.700 -0.214 0.000 1.071 298 T CA 2.308 64.310 62.100 -0.164 0.000 1.172 298 T CB -1.431 67.375 68.868 -0.103 0.000 0.864 298 T HN 0.711 nan 8.240 nan 0.000 0.421 299 T N 1.248 115.603 114.554 -0.331 0.000 2.652 299 T HA -0.081 4.269 4.350 0.000 0.000 0.267 299 T C 1.996 176.444 174.700 -0.420 0.000 1.039 299 T CA 1.359 63.082 62.100 -0.629 0.000 1.153 299 T CB -0.641 67.872 68.868 -0.592 0.000 0.863 299 T HN 0.337 nan 8.240 nan 0.000 0.428 300 I N 0.837 121.206 120.570 -0.334 0.000 2.091 300 I HA -0.177 3.993 4.170 0.000 0.000 0.239 300 I C 2.433 178.339 176.117 -0.352 0.000 1.061 300 I CA 1.523 62.583 61.300 -0.400 0.000 1.317 300 I CB -0.538 37.066 38.000 -0.659 0.000 1.031 300 I HN 0.302 nan 8.210 nan 0.000 0.401 301 L N 1.319 122.345 121.223 -0.328 0.000 2.083 301 L HA -0.069 4.271 4.340 0.000 0.000 0.209 301 L C 2.277 179.106 176.870 -0.067 0.000 1.083 301 L CA 2.238 56.940 54.840 -0.230 0.000 0.752 301 L CB -1.357 40.544 42.059 -0.264 0.000 0.899 301 L HN 0.208 nan 8.230 nan 0.000 0.433 302 G N -0.038 108.752 108.800 -0.016 0.000 2.440 302 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 302 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 302 G C 1.630 176.701 174.900 0.285 0.000 1.154 302 G CA 1.289 46.533 45.100 0.241 0.000 0.767 302 G HN 0.503 nan 8.290 nan 0.000 0.552 303 I N 1.208 121.898 120.570 0.200 0.000 2.439 303 I HA -0.002 4.168 4.170 0.000 0.000 0.251 303 I C 3.007 179.268 176.117 0.240 0.000 1.139 303 I CA 0.690 62.132 61.300 0.237 0.000 1.438 303 I CB -0.276 37.860 38.000 0.227 0.000 1.085 303 I HN 0.235 nan 8.210 nan 0.000 0.427 304 G N 0.283 109.236 108.800 0.255 0.000 2.418 304 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 304 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 304 G C 1.599 176.588 174.900 0.149 0.000 1.158 304 G CA 1.314 46.545 45.100 0.219 0.000 0.771 304 G HN 0.238 nan 8.290 nan 0.000 0.545 305 T N 0.997 115.637 114.554 0.144 0.000 2.520 305 T HA -0.205 4.145 4.350 0.000 0.000 0.258 305 T C 2.617 177.429 174.700 0.187 0.000 1.125 305 T CA 2.732 64.928 62.100 0.160 0.000 1.206 305 T CB -0.834 68.172 68.868 0.229 0.000 0.864 305 T HN 0.452 nan 8.240 nan 0.000 0.400 306 V N 0.454 120.512 119.914 0.241 0.000 2.876 306 V HA -0.063 4.057 4.120 0.000 0.000 0.265 306 V C 1.545 177.717 176.094 0.129 0.000 1.135 306 V CA 1.620 64.022 62.300 0.169 0.000 1.152 306 V CB -1.071 30.757 31.823 0.009 0.000 0.727 306 V HN 0.490 nan 8.190 nan 0.000 0.511 307 L N 0.339 121.640 121.223 0.129 0.000 2.848 307 L HA 0.399 4.739 4.340 0.000 0.000 0.240 307 L C 1.129 178.066 176.870 0.112 0.000 1.232 307 L CA 0.855 55.771 54.840 0.126 0.000 1.031 307 L CB -0.054 42.072 42.059 0.112 0.000 1.338 307 L HN 0.520 nan 8.230 nan 0.000 0.509 308 D N -1.357 119.101 120.400 0.096 0.000 2.475 308 D HA -0.006 4.634 4.640 0.000 0.000 0.306 308 D C 0.617 176.941 176.300 0.041 0.000 1.304 308 D CA 0.171 54.208 54.000 0.063 0.000 0.862 308 D CB 0.580 41.420 40.800 0.066 0.000 1.306 308 D HN 0.105 nan 8.370 nan 0.000 0.494 309 Q N -0.052 119.785 119.800 0.061 0.000 2.141 309 Q HA 0.534 4.874 4.340 0.000 0.000 0.295 309 Q C 0.212 176.247 176.000 0.059 0.000 0.870 309 Q CA 0.133 55.966 55.803 0.050 0.000 1.096 309 Q CB 1.705 30.489 28.738 0.077 0.000 1.288 309 Q HN 0.209 nan 8.270 nan 0.000 0.418 310 A N 0.092 122.932 122.820 0.033 0.000 1.999 310 A HA 0.025 4.345 4.320 0.000 0.000 0.200 310 A C 1.667 179.196 177.584 -0.092 0.000 1.363 310 A CA 0.521 52.603 52.037 0.076 0.000 0.844 310 A CB 0.145 19.300 19.000 0.258 0.000 0.954 310 A HN 0.316 nan 8.150 nan 0.000 0.481 311 E N 0.432 120.372 120.200 -0.433 0.000 2.208 311 E HA -0.125 4.225 4.350 0.000 0.000 0.193 311 E C 1.904 178.334 176.600 -0.284 0.000 0.988 311 E CA 1.788 57.778 56.400 -0.683 0.000 0.828 311 E CB -0.096 28.990 29.700 -1.024 0.000 0.763 311 E HN 0.682 nan 8.360 nan 0.000 0.478 312 T N -1.337 113.114 114.554 -0.172 0.000 2.770 312 T HA 0.042 4.392 4.350 0.000 0.000 0.263 312 T C 1.854 176.527 174.700 -0.045 0.000 1.039 312 T CA 0.778 62.825 62.100 -0.089 0.000 1.142 312 T CB -0.323 68.511 68.868 -0.056 0.000 0.868 312 T HN 0.164 nan 8.240 nan 0.000 0.435 313 A N 0.805 123.615 122.820 -0.017 0.000 2.265 313 A HA 0.588 4.908 4.320 0.000 0.000 0.213 313 A C 2.042 179.640 177.584 0.024 0.000 1.255 313 A CA 0.627 52.674 52.037 0.016 0.000 0.862 313 A CB -1.484 17.547 19.000 0.052 0.000 0.852 313 A HN 1.270 nan 8.150 nan 0.000 0.484 314 G N -1.416 107.386 108.800 0.004 0.000 2.253 314 G HA2 -0.009 3.951 3.960 0.000 0.000 0.251 314 G HA3 -0.009 3.951 3.960 0.000 0.000 0.251 314 G C 0.661 175.605 174.900 0.073 0.000 0.998 314 G CA 0.233 45.348 45.100 0.026 0.000 0.621 314 G HN 1.824 nan 8.290 nan 0.000 0.524 315 A N 0.909 123.790 122.820 0.102 0.000 2.573 315 A HA 0.453 4.773 4.320 0.000 0.000 0.250 315 A C 1.601 179.330 177.584 0.241 0.000 1.049 315 A CA 1.295 53.425 52.037 0.155 0.000 0.767 315 A CB 0.115 19.217 19.000 0.170 0.000 0.965 315 A HN 0.439 nan 8.150 nan 0.000 0.514 316 R N 1.045 121.636 120.500 0.152 0.000 2.056 316 R HA 0.010 4.350 4.340 0.000 0.000 0.227 316 R C 0.127 176.426 176.300 -0.002 0.000 1.149 316 R CA 0.990 57.169 56.100 0.133 0.000 0.937 316 R CB -0.444 29.874 30.300 0.029 0.000 0.835 316 R HN 0.615 nan 8.270 nan 0.000 0.430 317 L N 0.873 122.004 121.223 -0.152 0.000 2.322 317 L HA 0.346 4.686 4.340 0.000 0.000 0.281 317 L C -1.137 175.578 176.870 -0.259 0.000 1.014 317 L CA -0.516 54.147 54.840 -0.295 0.000 0.815 317 L CB 2.147 43.999 42.059 -0.345 0.000 1.247 317 L HN -0.236 nan 8.230 nan 0.000 0.421 318 V N 5.973 125.697 119.914 -0.316 0.000 2.350 318 V HA 0.452 4.572 4.120 0.000 0.000 0.285 318 V C -0.342 175.602 176.094 -0.251 0.000 1.014 318 V CA -0.663 61.504 62.300 -0.223 0.000 0.831 318 V CB 1.752 33.482 31.823 -0.156 0.000 1.000 318 V HN 0.507 nan 8.190 nan 0.000 0.433 319 V N 6.583 126.376 119.914 -0.200 0.000 2.481 319 V HA 0.436 4.556 4.120 0.000 0.000 0.286 319 V C -0.310 175.714 176.094 -0.117 0.000 1.042 319 V CA -0.547 61.648 62.300 -0.175 0.000 0.928 319 V CB 1.743 33.490 31.823 -0.127 0.000 0.986 319 V HN 0.588 nan 8.190 nan 0.000 0.462 320 L N 5.052 126.207 121.223 -0.114 0.000 2.387 320 L HA 0.609 4.949 4.340 0.000 0.000 0.259 320 L C 0.547 177.477 176.870 0.100 0.000 1.050 320 L CA 0.103 54.949 54.840 0.010 0.000 0.922 320 L CB 0.763 42.854 42.059 0.053 0.000 1.280 320 L HN 0.747 nan 8.230 nan 0.000 0.449 321 A N 1.431 124.308 122.820 0.095 0.000 2.304 321 A HA 0.855 5.175 4.320 0.000 0.000 0.271 321 A C 0.222 177.917 177.584 0.184 0.000 1.091 321 A CA -0.115 52.000 52.037 0.130 0.000 0.812 321 A CB 1.012 20.060 19.000 0.081 0.000 1.056 321 A HN 0.504 nan 8.150 nan 0.000 0.489 322 T N -1.190 113.468 114.554 0.173 0.000 3.094 322 T HA 0.452 4.802 4.350 0.000 0.000 0.373 322 T C -0.273 174.414 174.700 -0.021 0.000 1.806 322 T CA 0.319 62.467 62.100 0.080 0.000 1.107 322 T CB 0.569 69.469 68.868 0.053 0.000 1.632 322 T HN 1.723 nan 8.240 nan 0.000 0.488 323 A N 2.158 124.890 122.820 -0.147 0.000 2.430 323 A HA 0.516 4.836 4.320 0.000 0.000 0.243 323 A C 0.866 178.323 177.584 -0.212 0.000 1.254 323 A CA 0.748 52.703 52.037 -0.136 0.000 0.914 323 A CB -0.089 18.846 19.000 -0.109 0.000 0.998 323 A HN 1.319 nan 8.150 nan 0.000 0.515 324 T N -0.969 113.403 114.554 -0.303 0.000 3.583 324 T HA 0.365 4.715 4.350 0.000 0.000 0.266 324 T C -3.089 171.437 174.700 -0.291 0.000 1.296 324 T CA -1.566 60.359 62.100 -0.291 0.000 1.668 324 T CB 0.733 69.393 68.868 -0.347 0.000 0.832 324 T HN 0.104 nan 8.240 nan 0.000 0.649 325 P HA 0.145 nan 4.420 nan 0.000 0.264 325 P C -2.564 174.567 177.300 -0.281 0.000 1.179 325 P CA -0.660 62.106 63.100 -0.556 0.000 0.763 325 P CB -0.306 30.863 31.700 -0.884 0.000 0.806 326 P HA -0.024 nan 4.420 nan 0.000 0.266 326 P C 1.120 178.346 177.300 -0.122 0.000 1.186 326 P CA 1.474 64.503 63.100 -0.118 0.000 0.767 326 P CB -0.181 31.459 31.700 -0.099 0.000 0.820 327 G N 1.044 109.786 108.800 -0.097 0.000 2.155 327 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 327 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 327 G C 0.340 175.186 174.900 -0.090 0.000 0.983 327 G CA 0.381 45.428 45.100 -0.089 0.000 0.676 327 G HN 0.816 nan 8.290 nan 0.000 0.528 328 S N -1.170 114.469 115.700 -0.102 0.000 2.730 328 S HA 0.889 5.359 4.470 0.000 0.000 0.284 328 S C 0.785 175.333 174.600 -0.087 0.000 1.153 328 S CA 0.201 58.340 58.200 -0.101 0.000 0.995 328 S CB 2.591 65.715 63.200 -0.127 0.000 1.058 328 S HN 1.750 nan 8.310 nan 0.000 0.552 329 V N -1.924 117.939 119.914 -0.084 0.000 4.665 329 V HA 0.805 4.925 4.120 0.000 0.000 0.293 329 V C -0.314 175.726 176.094 -0.090 0.000 1.444 329 V CA -0.709 61.543 62.300 -0.081 0.000 0.868 329 V CB 0.703 32.483 31.823 -0.072 0.000 1.311 329 V HN 0.967 nan 8.190 nan 0.000 0.455 330 T N -0.018 114.481 114.554 -0.092 0.000 2.908 330 T HA 0.816 5.166 4.350 0.000 0.000 0.290 330 T C -1.048 173.598 174.700 -0.089 0.000 1.034 330 T CA -0.450 61.588 62.100 -0.103 0.000 1.010 330 T CB 1.793 70.582 68.868 -0.132 0.000 1.068 330 T HN 0.822 nan 8.240 nan 0.000 0.481 331 V N 2.783 122.648 119.914 -0.081 0.000 2.653 331 V HA 0.309 4.429 4.120 0.000 0.000 0.298 331 V C -2.494 173.570 176.094 -0.050 0.000 1.097 331 V CA -1.683 60.578 62.300 -0.064 0.000 0.908 331 V CB 1.760 33.548 31.823 -0.058 0.000 1.024 331 V HN 0.812 nan 8.190 nan 0.000 0.435 332 P HA -0.130 nan 4.420 nan 0.000 0.247 332 P C -0.521 176.775 177.300 -0.007 0.000 1.103 332 P CA 0.849 63.937 63.100 -0.019 0.000 0.797 332 P CB -0.205 31.484 31.700 -0.019 0.000 0.710 333 H N 5.116 124.153 119.070 -0.055 0.000 2.467 333 H HA 0.198 4.754 4.556 0.000 0.000 0.331 333 H C -1.639 173.673 175.328 -0.025 0.000 1.120 333 H CA -2.239 53.783 56.048 -0.044 0.000 1.270 333 H CB 1.434 31.163 29.762 -0.055 0.000 1.466 333 H HN 0.186 nan 8.280 nan 0.000 0.504 334 P HA -0.054 nan 4.420 nan 0.000 0.219 334 P C 0.409 177.852 177.300 0.238 0.000 1.146 334 P CA 1.311 64.441 63.100 0.051 0.000 0.808 334 P CB 0.290 31.935 31.700 -0.091 0.000 0.779 335 N N -1.057 117.993 118.700 0.583 0.000 2.398 335 N HA 0.126 4.866 4.740 0.000 0.000 0.188 335 N C -0.034 175.521 175.510 0.075 0.000 1.122 335 N CA 0.031 53.197 53.050 0.193 0.000 0.866 335 N CB 0.114 38.590 38.487 -0.018 0.000 0.970 335 N HN 0.179 nan 8.380 nan 0.000 0.462 336 I N 0.181 120.819 120.570 0.114 0.000 2.571 336 I HA 0.166 4.336 4.170 0.000 0.000 0.289 336 I C -0.760 175.412 176.117 0.091 0.000 1.115 336 I CA -0.687 60.651 61.300 0.063 0.000 1.045 336 I CB 2.514 40.509 38.000 -0.008 0.000 1.238 336 I HN -0.084 nan 8.210 nan 0.000 0.424 337 E N 6.880 127.145 120.200 0.107 0.000 2.134 337 E HA 0.245 4.595 4.350 0.000 0.000 0.278 337 E C -0.806 175.913 176.600 0.198 0.000 0.959 337 E CA -0.554 55.920 56.400 0.124 0.000 0.783 337 E CB 1.051 30.810 29.700 0.097 0.000 1.095 337 E HN 0.531 nan 8.360 nan 0.000 0.399 338 E N 6.398 126.743 120.200 0.241 0.000 1.986 338 E HA 0.230 4.580 4.350 0.000 0.000 0.264 338 E C -0.104 176.786 176.600 0.483 0.000 1.023 338 E CA -0.266 56.396 56.400 0.436 0.000 0.834 338 E CB 0.321 30.235 29.700 0.356 0.000 1.111 338 E HN 0.462 nan 8.360 nan 0.000 0.417 339 I N 2.436 123.188 120.570 0.303 0.000 2.297 339 I HA 0.177 4.347 4.170 0.000 0.000 0.291 339 I C 1.154 177.157 176.117 -0.191 0.000 1.033 339 I CA -0.646 60.715 61.300 0.103 0.000 1.253 339 I CB 1.092 39.111 38.000 0.032 0.000 1.396 339 I HN 0.484 nan 8.210 nan 0.000 0.476 340 G N 6.711 115.210 108.800 -0.501 0.000 2.855 340 G HA2 0.138 4.098 3.960 0.000 0.000 0.248 340 G HA3 0.138 4.098 3.960 0.000 0.000 0.248 340 G C -0.208 174.384 174.900 -0.513 0.000 1.243 340 G CA -0.427 44.055 45.100 -1.030 0.000 0.881 340 G HN 0.507 nan 8.290 nan 0.000 0.598 341 L N 0.602 121.560 121.223 -0.442 0.000 2.295 341 L HA 0.336 4.676 4.340 0.000 0.000 0.285 341 L C 0.920 177.711 176.870 -0.132 0.000 1.035 341 L CA -0.705 54.012 54.840 -0.205 0.000 0.806 341 L CB 1.739 43.733 42.059 -0.109 0.000 1.214 341 L HN 0.693 nan 8.230 nan 0.000 0.426 342 S N 0.524 116.174 115.700 -0.083 0.000 2.592 342 S HA 0.079 4.549 4.470 0.000 0.000 0.271 342 S C 0.579 175.164 174.600 -0.024 0.000 1.326 342 S CA -0.734 57.435 58.200 -0.051 0.000 1.024 342 S CB 0.472 63.649 63.200 -0.038 0.000 0.921 342 S HN 0.769 nan 8.310 nan 0.000 0.527 343 N N 1.080 119.770 118.700 -0.016 0.000 2.523 343 N HA 0.004 4.744 4.740 0.000 0.000 0.208 343 N C 0.496 176.008 175.510 0.003 0.000 1.313 343 N CA 0.128 53.177 53.050 -0.002 0.000 0.853 343 N CB -0.707 37.779 38.487 -0.001 0.000 1.090 343 N HN 0.876 nan 8.380 nan 0.000 0.463 344 N N -1.044 117.657 118.700 0.001 0.000 3.192 344 N HA 0.305 5.045 4.740 0.000 0.000 0.177 344 N C 0.871 176.385 175.510 0.007 0.000 1.460 344 N CA -0.336 52.717 53.050 0.004 0.000 1.146 344 N CB -0.169 38.318 38.487 -0.001 0.000 1.095 344 N HN 0.005 nan 8.380 nan 0.000 0.559 345 G N 1.025 109.825 108.800 0.001 0.000 2.581 345 G HA2 -0.310 3.650 3.960 0.000 0.000 0.289 345 G HA3 -0.310 3.650 3.960 0.000 0.000 0.289 345 G C 0.191 175.095 174.900 0.007 0.000 1.303 345 G CA 0.944 46.045 45.100 0.001 0.000 0.931 345 G HN 0.821 nan 8.290 nan 0.000 0.555 346 E N -1.410 118.795 120.200 0.008 0.000 2.603 346 E HA 0.190 4.540 4.350 0.000 0.000 0.224 346 E C 0.827 177.437 176.600 0.017 0.000 0.896 346 E CA 0.201 56.607 56.400 0.011 0.000 1.224 346 E CB 0.643 30.347 29.700 0.006 0.000 1.206 346 E HN 0.642 nan 8.360 nan 0.000 0.576 347 I N 3.385 123.966 120.570 0.019 0.000 2.382 347 I HA 0.329 4.499 4.170 0.000 0.000 0.285 347 I C -2.558 173.603 176.117 0.073 0.000 1.007 347 I CA -2.404 58.916 61.300 0.032 0.000 1.142 347 I CB 1.597 39.600 38.000 0.006 0.000 1.289 347 I HN -0.325 nan 8.210 nan 0.000 0.453 348 P HA 0.044 nan 4.420 nan 0.000 0.266 348 P C -0.909 176.539 177.300 0.248 0.000 1.195 348 P CA 0.255 63.426 63.100 0.118 0.000 0.768 348 P CB 0.275 32.013 31.700 0.063 0.000 0.838 349 F N 4.545 124.522 119.950 0.045 0.000 3.287 349 F HA 0.246 4.773 4.527 0.000 0.000 0.379 349 F C -0.814 175.129 175.800 0.238 0.000 1.268 349 F CA -0.574 57.506 58.000 0.133 0.000 1.220 349 F CB 0.167 39.258 39.000 0.151 0.000 1.687 349 F HN 0.271 nan 8.300 nan 0.000 0.648 350 Y N 3.829 123.995 120.300 -0.223 0.000 3.054 350 Y HA -0.120 4.430 4.550 0.000 0.000 0.210 350 Y C 1.430 177.277 175.900 -0.089 0.000 1.212 350 Y CA 1.475 59.451 58.100 -0.207 0.000 1.118 350 Y CB -1.309 36.937 38.460 -0.356 0.000 1.292 350 Y HN 1.069 nan 8.280 nan 0.000 0.533 351 G N -2.443 106.392 108.800 0.059 0.000 2.349 351 G HA2 -0.274 3.686 3.960 0.000 0.000 0.213 351 G HA3 -0.274 3.686 3.960 0.000 0.000 0.213 351 G C 0.917 175.854 174.900 0.060 0.000 1.044 351 G CA 0.145 45.275 45.100 0.050 0.000 0.633 351 G HN 0.262 nan 8.290 nan 0.000 0.506 352 K N 0.580 121.038 120.400 0.096 0.000 2.727 352 K HA 0.923 5.243 4.320 0.000 0.000 0.299 352 K C 0.276 176.951 176.600 0.124 0.000 0.996 352 K CA 0.288 56.628 56.287 0.089 0.000 1.212 352 K CB 0.498 33.047 32.500 0.081 0.000 1.529 352 K HN 1.366 nan 8.250 nan 0.000 0.646 353 A N 0.440 123.327 122.820 0.112 0.000 2.577 353 A HA 0.515 4.835 4.320 0.000 0.000 0.297 353 A C -1.429 176.180 177.584 0.042 0.000 1.060 353 A CA -0.692 51.405 52.037 0.099 0.000 0.697 353 A CB 0.901 19.933 19.000 0.053 0.000 1.281 353 A HN 0.358 nan 8.150 nan 0.000 0.402 354 I N 2.041 122.613 120.570 0.003 0.000 2.312 354 I HA 0.344 4.514 4.170 0.000 0.000 0.290 354 I C -2.540 173.550 176.117 -0.044 0.000 1.008 354 I CA -2.411 58.845 61.300 -0.073 0.000 1.226 354 I CB 0.947 38.830 38.000 -0.196 0.000 1.371 354 I HN 0.238 nan 8.210 nan 0.000 0.468 355 P HA 0.287 nan 4.420 nan 0.000 0.276 355 P C 1.227 178.521 177.300 -0.011 0.000 1.243 355 P CA -0.147 62.942 63.100 -0.018 0.000 0.768 355 P CB 0.835 32.525 31.700 -0.017 0.000 0.856 356 I N 2.189 122.757 120.570 -0.004 0.000 2.800 356 I HA -0.247 3.923 4.170 0.000 0.000 0.266 356 I C 1.061 177.187 176.117 0.015 0.000 1.249 356 I CA 1.504 62.806 61.300 0.004 0.000 1.458 356 I CB -0.466 37.535 38.000 0.002 0.000 1.093 356 I HN 0.425 nan 8.210 nan 0.000 0.466 357 E N 0.585 120.793 120.200 0.013 0.000 2.489 357 E HA 0.088 4.438 4.350 0.000 0.000 0.193 357 E C 1.523 178.144 176.600 0.034 0.000 1.057 357 E CA 0.489 56.901 56.400 0.021 0.000 0.866 357 E CB 0.187 29.895 29.700 0.012 0.000 0.916 357 E HN 0.438 nan 8.360 nan 0.000 0.500 358 A N 0.065 122.906 122.820 0.035 0.000 2.419 358 A HA 0.244 4.564 4.320 0.000 0.000 0.233 358 A C 1.647 179.297 177.584 0.111 0.000 1.217 358 A CA -0.089 51.969 52.037 0.035 0.000 0.944 358 A CB -0.057 18.929 19.000 -0.024 0.000 1.025 358 A HN 0.298 nan 8.150 nan 0.000 0.524 359 I N -4.123 116.556 120.570 0.181 0.000 3.971 359 I HA 0.329 4.499 4.170 0.000 0.000 0.303 359 I C 0.832 177.033 176.117 0.139 0.000 1.233 359 I CA -0.131 61.419 61.300 0.418 0.000 1.346 359 I CB -0.106 37.995 38.000 0.169 0.000 1.273 359 I HN -0.025 nan 8.210 nan 0.000 0.448 360 K N 2.952 123.385 120.400 0.055 0.000 2.382 360 K HA 0.327 4.647 4.320 0.000 0.000 0.286 360 K C 0.496 177.086 176.600 -0.016 0.000 1.062 360 K CA 0.982 57.260 56.287 -0.015 0.000 1.000 360 K CB -0.080 32.420 32.500 0.001 0.000 0.954 360 K HN 0.653 nan 8.250 nan 0.000 0.470 361 G N 2.281 111.023 108.800 -0.097 0.000 2.215 361 G HA2 0.115 4.075 3.960 0.000 0.000 0.187 361 G HA3 0.115 4.075 3.960 0.000 0.000 0.187 361 G C -0.014 174.821 174.900 -0.108 0.000 1.039 361 G CA -0.501 44.565 45.100 -0.057 0.000 0.771 361 G HN 1.114 nan 8.290 nan 0.000 0.507 362 G N -0.752 107.866 108.800 -0.304 0.000 2.327 362 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 362 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 362 G C -1.191 173.462 174.900 -0.410 0.000 1.290 362 G CA -0.980 43.955 45.100 -0.275 0.000 0.857 362 G HN 0.485 nan 8.290 nan 0.000 0.520 363 R N 1.112 121.563 120.500 -0.080 0.000 2.248 363 R HA 0.307 4.647 4.340 0.000 0.000 0.337 363 R C -0.754 175.817 176.300 0.452 0.000 1.106 363 R CA -0.098 56.081 56.100 0.132 0.000 0.959 363 R CB -0.112 30.270 30.300 0.137 0.000 1.075 363 R HN 0.639 nan 8.270 nan 0.000 0.480 364 H N 1.823 121.019 119.070 0.211 0.000 2.505 364 H HA 0.274 4.830 4.556 0.000 0.000 0.338 364 H C -0.626 174.603 175.328 -0.164 0.000 1.057 364 H CA -1.121 54.974 56.048 0.079 0.000 1.202 364 H CB 2.326 32.096 29.762 0.014 0.000 1.466 364 H HN 0.196 nan 8.280 nan 0.000 0.499 365 L N 4.029 125.072 121.223 -0.300 0.000 2.289 365 L HA 0.395 4.735 4.340 0.000 0.000 0.285 365 L C -1.311 175.388 176.870 -0.285 0.000 1.049 365 L CA -0.466 53.987 54.840 -0.646 0.000 0.804 365 L CB 0.583 41.924 42.059 -1.196 0.000 1.195 365 L HN 0.481 nan 8.230 nan 0.000 0.428 366 I N 5.829 126.245 120.570 -0.257 0.000 2.410 366 I HA 0.326 4.496 4.170 0.000 0.000 0.286 366 I C -0.717 175.381 176.117 -0.033 0.000 1.009 366 I CA -0.027 61.215 61.300 -0.098 0.000 1.111 366 I CB 1.166 39.092 38.000 -0.125 0.000 1.262 366 I HN 0.348 nan 8.210 nan 0.000 0.443 367 F N 5.033 125.069 119.950 0.142 0.000 2.438 367 F HA 0.390 4.917 4.527 0.000 0.000 0.356 367 F C 0.334 176.277 175.800 0.239 0.000 1.099 367 F CA 0.214 58.314 58.000 0.167 0.000 1.185 367 F CB 0.772 39.851 39.000 0.132 0.000 1.115 367 F HN 0.347 nan 8.300 nan 0.000 0.526 368 C N 4.560 124.089 119.300 0.380 0.000 2.498 368 C HA 0.240 4.700 4.460 0.000 0.000 0.316 368 C C 1.516 176.664 174.990 0.264 0.000 1.209 368 C CA -0.675 58.545 59.018 0.338 0.000 1.518 368 C CB 1.126 29.033 27.740 0.279 0.000 2.147 368 C HN 0.950 nan 8.230 nan 0.000 0.483 369 H N 1.102 120.288 119.070 0.193 0.000 2.423 369 H HA -0.015 4.541 4.556 0.000 0.000 0.297 369 H C 0.550 175.947 175.328 0.116 0.000 1.075 369 H CA 1.512 57.643 56.048 0.138 0.000 1.342 369 H CB 0.038 29.861 29.762 0.101 0.000 1.395 369 H HN 0.589 nan 8.280 nan 0.000 0.530 370 S N -0.163 115.135 115.700 -0.669 0.000 2.538 370 S HA 0.370 4.840 4.470 0.000 0.000 0.288 370 S C 0.429 174.868 174.600 -0.269 0.000 1.108 370 S CA -0.924 57.015 58.200 -0.435 0.000 0.971 370 S CB 3.025 65.914 63.200 -0.520 0.000 1.041 370 S HN 0.149 nan 8.310 nan 0.000 0.483 371 K N 2.043 122.300 120.400 -0.239 0.000 2.097 371 K HA -0.219 4.101 4.320 0.000 0.000 0.214 371 K C 2.023 178.506 176.600 -0.195 0.000 1.052 371 K CA 1.754 57.856 56.287 -0.309 0.000 0.932 371 K CB -0.237 31.904 32.500 -0.600 0.000 0.716 371 K HN 0.541 nan 8.250 nan 0.000 0.455 372 K N 1.556 121.850 120.400 -0.177 0.000 2.034 372 K HA -0.234 4.086 4.320 0.000 0.000 0.214 372 K C 1.987 178.543 176.600 -0.073 0.000 1.051 372 K CA 1.920 58.141 56.287 -0.110 0.000 0.931 372 K CB -0.109 32.337 32.500 -0.091 0.000 0.715 372 K HN -0.022 nan 8.250 nan 0.000 0.446 373 K N 0.035 120.379 120.400 -0.093 0.000 2.228 373 K HA 0.024 4.345 4.320 0.000 0.000 0.202 373 K C 2.178 178.799 176.600 0.035 0.000 1.051 373 K CA 0.649 56.915 56.287 -0.035 0.000 0.960 373 K CB -0.404 32.068 32.500 -0.047 0.000 0.743 373 K HN 0.166 nan 8.250 nan 0.000 0.458 374 C N 0.795 120.108 119.300 0.022 0.000 2.413 374 C HA -0.129 4.331 4.460 0.000 0.000 0.276 374 C C 1.858 176.906 174.990 0.096 0.000 1.236 374 C CA 1.391 60.461 59.018 0.086 0.000 1.735 374 C CB -0.660 27.141 27.740 0.102 0.000 2.031 374 C HN 0.558 nan 8.230 nan 0.000 0.474 375 D N -0.370 120.072 120.400 0.070 0.000 2.183 375 D HA -0.087 4.553 4.640 0.000 0.000 0.203 375 D C 2.237 178.569 176.300 0.053 0.000 0.969 375 D CA 0.811 54.858 54.000 0.079 0.000 0.842 375 D CB -0.142 40.696 40.800 0.062 0.000 0.957 375 D HN 0.580 nan 8.370 nan 0.000 0.484 376 E N -0.117 120.105 120.200 0.036 0.000 2.047 376 E HA -0.150 4.200 4.350 0.000 0.000 0.191 376 E C 1.924 178.552 176.600 0.047 0.000 0.987 376 E CA 0.398 56.816 56.400 0.031 0.000 0.799 376 E CB -0.023 29.686 29.700 0.015 0.000 0.752 376 E HN 0.151 nan 8.360 nan 0.000 0.449 377 L N 1.064 122.329 121.223 0.069 0.000 1.989 377 L HA -0.204 4.136 4.340 0.000 0.000 0.211 377 L C 2.317 179.220 176.870 0.055 0.000 1.071 377 L CA 2.054 56.943 54.840 0.081 0.000 0.749 377 L CB -0.668 41.469 42.059 0.130 0.000 0.890 377 L HN 0.063 nan 8.230 nan 0.000 0.431 378 A N -0.918 121.936 122.820 0.057 0.000 1.986 378 A HA -0.227 4.093 4.320 0.000 0.000 0.220 378 A C 2.371 179.975 177.584 0.034 0.000 1.171 378 A CA 2.032 54.095 52.037 0.043 0.000 0.640 378 A CB -1.103 17.929 19.000 0.052 0.000 0.811 378 A HN 0.580 nan 8.150 nan 0.000 0.451 379 A N 0.082 122.924 122.820 0.036 0.000 1.824 379 A HA -0.153 4.167 4.320 0.000 0.000 0.215 379 A C 2.084 179.682 177.584 0.023 0.000 1.209 379 A CA 1.822 53.876 52.037 0.028 0.000 0.614 379 A CB -0.561 18.456 19.000 0.028 0.000 0.852 379 A HN 0.360 nan 8.150 nan 0.000 0.447 380 K N -0.055 120.359 120.400 0.025 0.000 2.077 380 K HA -0.200 4.120 4.320 0.000 0.000 0.213 380 K C 1.990 178.600 176.600 0.016 0.000 1.051 380 K CA 1.633 57.932 56.287 0.021 0.000 0.929 380 K CB -1.092 31.424 32.500 0.027 0.000 0.715 380 K HN 0.573 nan 8.250 nan 0.000 0.451 381 L N 0.744 121.976 121.223 0.015 0.000 1.948 381 L HA -0.175 4.165 4.340 0.000 0.000 0.212 381 L C 2.766 179.640 176.870 0.006 0.000 1.074 381 L CA 2.113 56.957 54.840 0.007 0.000 0.753 381 L CB -1.411 40.649 42.059 0.002 0.000 0.888 381 L HN 0.352 nan 8.230 nan 0.000 0.432 382 T N -2.446 112.114 114.554 0.010 0.000 2.896 382 T HA -0.150 4.200 4.350 0.000 0.000 0.270 382 T C 1.650 176.354 174.700 0.008 0.000 1.104 382 T CA 1.219 63.324 62.100 0.008 0.000 1.115 382 T CB -0.722 68.153 68.868 0.012 0.000 0.843 382 T HN 0.483 nan 8.240 nan 0.000 0.523 383 G N 1.259 110.064 108.800 0.010 0.000 2.411 383 G HA2 0.156 4.116 3.960 0.000 0.000 0.213 383 G HA3 0.156 4.116 3.960 0.000 0.000 0.213 383 G C 1.337 176.241 174.900 0.006 0.000 1.166 383 G CA 0.101 45.206 45.100 0.009 0.000 0.802 383 G HN 0.557 nan 8.290 nan 0.000 0.533 384 L N 1.002 122.228 121.223 0.006 0.000 2.675 384 L HA 0.216 4.556 4.340 0.000 0.000 0.238 384 L C 1.797 178.668 176.870 0.001 0.000 1.155 384 L CA 0.426 55.268 54.840 0.004 0.000 0.881 384 L CB -0.339 41.722 42.059 0.003 0.000 1.008 384 L HN 0.379 nan 8.230 nan 0.000 0.443 385 G N 0.530 109.331 108.800 0.001 0.000 2.149 385 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 385 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 385 G C -0.057 174.841 174.900 -0.004 0.000 1.018 385 G CA -0.345 44.754 45.100 -0.001 0.000 0.728 385 G HN 0.245 nan 8.290 nan 0.000 0.508 386 L N 0.330 121.550 121.223 -0.004 0.000 2.296 386 L HA 0.343 4.683 4.340 0.000 0.000 0.286 386 L C 0.841 177.706 176.870 -0.008 0.000 1.023 386 L CA -0.718 54.116 54.840 -0.010 0.000 0.812 386 L CB 1.588 43.640 42.059 -0.012 0.000 1.223 386 L HN 0.294 nan 8.230 nan 0.000 0.421 387 N N 2.929 121.622 118.700 -0.011 0.000 2.410 387 N HA 0.253 4.993 4.740 0.000 0.000 0.281 387 N C -0.656 174.854 175.510 -0.000 0.000 1.241 387 N CA -0.259 52.788 53.050 -0.005 0.000 0.998 387 N CB 0.394 38.877 38.487 -0.007 0.000 1.376 387 N HN 0.695 nan 8.380 nan 0.000 0.490 388 A N 3.258 126.081 122.820 0.005 0.000 2.343 388 A HA 0.507 4.827 4.320 0.000 0.000 0.308 388 A C 0.340 177.934 177.584 0.017 0.000 1.092 388 A CA -0.743 51.300 52.037 0.010 0.000 0.751 388 A CB 1.001 20.005 19.000 0.006 0.000 1.203 388 A HN 0.397 nan 8.150 nan 0.000 0.452 389 V N -0.553 119.374 119.914 0.023 0.000 5.444 389 V HA 0.999 5.119 4.120 0.000 0.000 0.274 389 V C 0.470 176.585 176.094 0.035 0.000 1.471 389 V CA -0.421 61.894 62.300 0.025 0.000 0.701 389 V CB 0.450 32.288 31.823 0.025 0.000 1.362 389 V HN 2.349 nan 8.190 nan 0.000 0.406 390 A N -0.653 122.190 122.820 0.039 0.000 2.540 390 A HA 0.608 4.928 4.320 0.000 0.000 0.315 390 A C -1.558 176.032 177.584 0.010 0.000 1.037 390 A CA -0.312 51.760 52.037 0.058 0.000 0.940 390 A CB 0.098 19.154 19.000 0.094 0.000 1.262 390 A HN 1.621 nan 8.150 nan 0.000 0.377 391 Y N 2.850 123.066 120.300 -0.141 0.000 2.633 391 Y HA 0.910 5.460 4.550 0.000 0.000 0.339 391 Y C -0.589 175.188 175.900 -0.205 0.000 1.045 391 Y CA -0.916 56.995 58.100 -0.315 0.000 1.098 391 Y CB 1.528 39.867 38.460 -0.201 0.000 1.296 391 Y HN 1.467 nan 8.280 nan 0.000 0.494 392 Y N -0.590 119.011 120.300 -1.165 0.000 2.981 392 Y HA 0.419 4.969 4.550 0.000 0.000 0.359 392 Y C -1.446 173.952 175.900 -0.837 0.000 1.359 392 Y CA -1.820 55.802 58.100 -0.797 0.000 1.105 392 Y CB -0.075 38.192 38.460 -0.322 0.000 1.840 392 Y HN 0.570 nan 8.280 nan 0.000 0.426 393 R N 1.480 121.954 120.500 -0.043 0.000 2.484 393 R HA 0.469 4.809 4.340 0.000 0.000 0.293 393 R C 0.872 177.226 176.300 0.090 0.000 1.023 393 R CA 1.692 57.781 56.100 -0.018 0.000 1.037 393 R CB -0.053 30.258 30.300 0.019 0.000 0.951 393 R HN 1.442 nan 8.270 nan 0.000 0.418 394 G N 3.489 112.305 108.800 0.027 0.000 3.047 394 G HA2 -0.249 3.711 3.960 0.000 0.000 0.203 394 G HA3 -0.249 3.711 3.960 0.000 0.000 0.203 394 G C -0.069 174.852 174.900 0.035 0.000 1.444 394 G CA -0.128 45.011 45.100 0.065 0.000 1.020 394 G HN 0.522 nan 8.290 nan 0.000 0.563 395 L N 1.995 123.187 121.223 -0.051 0.000 2.456 395 L HA 0.253 4.593 4.340 0.000 0.000 0.266 395 L C 0.205 177.140 176.870 0.108 0.000 1.258 395 L CA -0.085 54.727 54.840 -0.048 0.000 0.823 395 L CB 0.063 41.966 42.059 -0.259 0.000 1.100 395 L HN 0.301 nan 8.230 nan 0.000 0.531 396 D N 0.499 120.932 120.400 0.054 0.000 2.371 396 D HA -0.009 4.631 4.640 0.000 0.000 0.256 396 D C 0.818 177.048 176.300 -0.118 0.000 1.193 396 D CA 0.057 54.056 54.000 -0.001 0.000 0.881 396 D CB 1.916 42.688 40.800 -0.046 0.000 1.143 396 D HN 0.274 nan 8.370 nan 0.000 0.473 397 V N 2.931 122.717 119.914 -0.212 0.000 3.186 397 V HA -0.185 3.935 4.120 0.000 0.000 0.270 397 V C 1.388 177.046 176.094 -0.727 0.000 1.149 397 V CA 1.625 63.497 62.300 -0.714 0.000 1.160 397 V CB -0.160 31.377 31.823 -0.478 0.000 0.758 397 V HN 0.412 nan 8.190 nan 0.000 0.516 398 S N -0.725 114.745 115.700 -0.384 0.000 2.554 398 S HA 0.096 4.566 4.470 0.000 0.000 0.226 398 S C 1.302 175.783 174.600 -0.198 0.000 0.980 398 S CA 0.535 58.577 58.200 -0.263 0.000 0.939 398 S CB 0.888 64.003 63.200 -0.141 0.000 0.832 398 S HN 0.635 nan 8.310 nan 0.000 0.486 399 V N -0.298 119.479 119.914 -0.227 0.000 3.590 399 V HA 0.282 4.402 4.120 0.000 0.000 0.272 399 V C -0.040 175.986 176.094 -0.114 0.000 1.233 399 V CA 0.222 62.440 62.300 -0.135 0.000 1.182 399 V CB -1.376 30.386 31.823 -0.102 0.000 0.901 399 V HN 0.232 nan 8.190 nan 0.000 0.485 400 I N 2.216 122.706 120.570 -0.134 0.000 2.433 400 I HA 0.567 4.738 4.170 0.000 0.000 0.292 400 I C -1.928 174.182 176.117 -0.011 0.000 1.001 400 I CA -2.311 58.958 61.300 -0.051 0.000 1.119 400 I CB 1.553 39.539 38.000 -0.024 0.000 1.289 400 I HN 0.056 nan 8.210 nan 0.000 0.438 401 P HA 0.273 nan 4.420 nan 0.000 0.274 401 P C -2.302 174.995 177.300 -0.005 0.000 1.231 401 P CA -1.086 62.014 63.100 -0.001 0.000 0.790 401 P CB 0.795 32.496 31.700 0.002 0.000 0.951 402 P HA 0.128 nan 4.420 nan 0.000 0.216 402 P C 0.405 177.672 177.300 -0.056 0.000 1.154 402 P CA 1.040 64.115 63.100 -0.042 0.000 0.857 402 P CB 0.629 32.308 31.700 -0.035 0.000 0.787 403 I N -1.498 119.050 120.570 -0.037 0.000 2.785 403 I HA 0.639 4.809 4.170 0.000 0.000 0.302 403 I C -0.295 175.808 176.117 -0.023 0.000 1.069 403 I CA -0.551 60.728 61.300 -0.035 0.000 1.045 403 I CB 2.117 40.099 38.000 -0.031 0.000 1.236 403 I HN 0.158 nan 8.210 nan 0.000 0.429 404 G N 3.059 111.845 108.800 -0.023 0.000 2.697 404 G HA2 -0.064 3.896 3.960 0.000 0.000 0.684 404 G HA3 -0.064 3.896 3.960 0.000 0.000 0.684 404 G C -1.285 173.601 174.900 -0.023 0.000 1.274 404 G CA -1.164 43.923 45.100 -0.020 0.000 0.806 404 G HN 0.582 nan 8.290 nan 0.000 0.644 405 D N -0.760 119.618 120.400 -0.037 0.000 2.629 405 D HA 0.328 4.968 4.640 0.000 0.000 0.228 405 D C 0.645 176.924 176.300 -0.034 0.000 1.127 405 D CA 1.499 55.462 54.000 -0.062 0.000 0.855 405 D CB 1.601 42.359 40.800 -0.070 0.000 1.180 405 D HN 1.314 nan 8.370 nan 0.000 0.484 406 V N 1.620 121.515 119.914 -0.031 0.000 3.098 406 V HA 0.308 4.428 4.120 0.000 0.000 0.294 406 V C -1.046 175.072 176.094 0.040 0.000 1.351 406 V CA -0.663 61.654 62.300 0.027 0.000 0.999 406 V CB 2.331 34.208 31.823 0.090 0.000 1.104 406 V HN 0.224 nan 8.190 nan 0.000 0.438 407 V N 5.661 125.593 119.914 0.030 0.000 2.727 407 V HA 0.247 4.367 4.120 0.000 0.000 0.336 407 V C 0.330 176.410 176.094 -0.023 0.000 1.228 407 V CA -0.338 61.967 62.300 0.008 0.000 1.270 407 V CB 0.919 32.736 31.823 -0.010 0.000 1.486 407 V HN 0.741 nan 8.190 nan 0.000 0.638 408 V N 2.085 121.996 119.914 -0.005 0.000 2.938 408 V HA -0.146 3.975 4.120 0.000 0.000 0.284 408 V C 0.578 176.598 176.094 -0.124 0.000 1.027 408 V CA 0.937 63.212 62.300 -0.040 0.000 1.208 408 V CB -0.101 31.700 31.823 -0.036 0.000 0.806 408 V HN 0.452 nan 8.190 nan 0.000 0.445 409 V N 6.259 126.148 119.914 -0.042 0.000 2.288 409 V HA 0.737 4.857 4.120 0.000 0.000 0.266 409 V C 0.516 176.615 176.094 0.008 0.000 1.048 409 V CA 0.448 62.733 62.300 -0.025 0.000 0.842 409 V CB 0.595 32.438 31.823 0.033 0.000 1.064 409 V HN 0.991 nan 8.190 nan 0.000 0.472 410 A N 3.762 126.542 122.820 -0.067 0.000 2.504 410 A HA 0.997 5.317 4.320 0.000 0.000 0.285 410 A C 0.078 177.634 177.584 -0.048 0.000 1.261 410 A CA -0.143 51.889 52.037 -0.009 0.000 0.741 410 A CB 1.918 20.961 19.000 0.071 0.000 1.327 410 A HN 0.661 nan 8.150 nan 0.000 0.441 411 T N -2.741 111.843 114.554 0.051 0.000 2.937 411 T HA 0.465 4.815 4.350 0.000 0.000 0.283 411 T C -0.169 174.720 174.700 0.315 0.000 1.012 411 T CA 0.048 62.256 62.100 0.179 0.000 0.997 411 T CB 0.779 69.730 68.868 0.138 0.000 1.136 411 T HN 0.364 nan 8.240 nan 0.000 0.551 412 D N 0.770 121.462 120.400 0.486 0.000 2.429 412 D HA 0.112 4.752 4.640 0.000 0.000 0.237 412 D C 1.174 177.664 176.300 0.316 0.000 1.045 412 D CA 0.747 55.042 54.000 0.491 0.000 0.974 412 D CB -0.568 40.379 40.800 0.245 0.000 0.871 412 D HN 0.740 nan 8.370 nan 0.000 0.525 413 A N 0.170 123.137 122.820 0.245 0.000 2.728 413 A HA 0.289 4.609 4.320 0.000 0.000 0.258 413 A C 0.051 177.837 177.584 0.337 0.000 1.454 413 A CA -0.086 52.064 52.037 0.188 0.000 1.146 413 A CB -0.450 18.555 19.000 0.009 0.000 0.985 413 A HN 0.072 nan 8.150 nan 0.000 0.603 419 T N 1.827 116.103 114.554 -0.463 0.000 2.856 419 T HA 0.674 5.024 4.350 0.000 0.000 0.306 419 T C 0.631 174.730 174.700 -1.001 0.000 1.062 419 T CA 0.519 62.302 62.100 -0.528 0.000 1.083 419 T CB 1.523 70.242 68.868 -0.248 0.000 0.984 419 T HN 1.633 nan 8.240 nan 0.000 0.542 420 G N 0.505 108.939 108.800 -0.611 0.000 4.432 420 G HA2 0.239 4.199 3.960 0.000 0.000 0.158 420 G HA3 0.239 4.199 3.960 0.000 0.000 0.158 420 G C -0.871 173.757 174.900 -0.453 0.000 1.637 420 G CA 0.123 44.865 45.100 -0.597 0.000 0.900 420 G HN 0.959 nan 8.290 nan 0.000 0.292 421 D N -0.371 119.826 120.400 -0.337 0.000 10.737 421 D HA -0.071 4.569 4.640 0.000 0.000 0.342 421 D C -0.958 175.111 176.300 -0.386 0.000 3.138 421 D CA 1.233 55.127 54.000 -0.178 0.000 2.684 421 D CB -0.700 40.013 40.800 -0.144 0.000 1.221 421 D HN 0.331 nan 8.370 nan 0.000 0.944 422 F N -0.308 119.656 119.950 0.022 0.000 2.675 422 F HA 0.272 4.799 4.527 0.000 0.000 0.324 422 F C 1.350 177.197 175.800 0.078 0.000 1.106 422 F CA -0.784 57.254 58.000 0.062 0.000 0.970 422 F CB 0.926 39.980 39.000 0.090 0.000 1.385 422 F HN 0.082 nan 8.300 nan 0.000 0.489 423 D N -0.185 120.434 120.400 0.365 0.000 2.289 423 D HA 0.090 4.730 4.640 0.000 0.000 0.207 423 D C -0.163 176.208 176.300 0.118 0.000 0.966 423 D CA 1.017 55.164 54.000 0.245 0.000 0.868 423 D CB 0.293 41.305 40.800 0.353 0.000 0.943 423 D HN 0.355 nan 8.370 nan 0.000 0.514 424 S N -1.225 114.530 115.700 0.090 0.000 2.542 424 S HA 0.525 4.995 4.470 0.000 0.000 0.276 424 S C -1.139 173.483 174.600 0.037 0.000 1.148 424 S CA -0.984 57.193 58.200 -0.039 0.000 0.886 424 S CB 1.782 64.767 63.200 -0.358 0.000 1.109 424 S HN -0.199 nan 8.310 nan 0.000 0.458 425 V N 2.539 122.528 119.914 0.126 0.000 2.448 425 V HA 0.544 4.664 4.120 0.000 0.000 0.295 425 V C -0.993 175.134 176.094 0.054 0.000 1.025 425 V CA -0.588 61.824 62.300 0.187 0.000 0.859 425 V CB 1.208 33.297 31.823 0.442 0.000 0.988 425 V HN 0.853 nan 8.190 nan 0.000 0.431 426 I N 4.033 124.612 120.570 0.015 0.000 2.442 426 I HA 0.320 4.490 4.170 0.000 0.000 0.279 426 I C -0.077 176.130 176.117 0.151 0.000 1.081 426 I CA -0.051 61.215 61.300 -0.056 0.000 1.197 426 I CB 0.916 38.792 38.000 -0.205 0.000 1.394 426 I HN 0.580 nan 8.210 nan 0.000 0.488 427 D N 3.382 123.832 120.400 0.082 0.000 2.255 427 D HA 0.207 4.847 4.640 0.000 0.000 0.249 427 D C 1.028 177.417 176.300 0.149 0.000 1.078 427 D CA -0.503 53.624 54.000 0.212 0.000 0.896 427 D CB 1.265 42.221 40.800 0.261 0.000 1.194 427 D HN 0.620 nan 8.370 nan 0.000 0.429 428 C N 2.298 121.617 119.300 0.031 0.000 2.791 428 C HA 0.338 4.798 4.460 0.000 0.000 0.270 428 C C 0.032 174.877 174.990 -0.243 0.000 1.257 428 C CA -0.754 58.085 59.018 -0.299 0.000 1.699 428 C CB -1.517 25.629 27.740 -0.989 0.000 1.904 428 C HN 0.703 nan 8.230 nan 0.000 0.603 429 N N 1.760 120.405 118.700 -0.091 0.000 2.686 429 N HA -0.154 4.586 4.740 0.000 0.000 0.261 429 N C -0.642 174.798 175.510 -0.116 0.000 1.001 429 N CA 1.752 54.762 53.050 -0.066 0.000 0.764 429 N CB -1.480 37.004 38.487 -0.006 0.000 0.898 429 N HN 0.779 nan 8.380 nan 0.000 0.544 430 T N 0.137 114.607 114.554 -0.140 0.000 3.395 430 T HA 0.345 4.695 4.350 0.000 0.000 0.330 430 T C -0.113 174.544 174.700 -0.071 0.000 1.076 430 T CA -0.425 61.590 62.100 -0.142 0.000 1.070 430 T CB 1.564 70.274 68.868 -0.263 0.000 1.119 430 T HN 0.326 nan 8.240 nan 0.000 0.462 431 C N 2.274 121.552 119.300 -0.036 0.000 2.656 431 C HA 0.986 5.446 4.460 0.000 0.000 0.404 431 C C -0.110 174.903 174.990 0.038 0.000 1.423 431 C CA -0.670 58.359 59.018 0.019 0.000 1.784 431 C CB 1.194 28.941 27.740 0.012 0.000 2.093 431 C HN 0.829 nan 8.230 nan 0.000 0.492 432 V N -0.699 119.257 119.914 0.070 0.000 2.777 432 V HA 0.866 4.986 4.120 0.000 0.000 0.306 432 V C -0.750 175.384 176.094 0.068 0.000 1.112 432 V CA -0.093 62.256 62.300 0.083 0.000 0.917 432 V CB 0.970 32.877 31.823 0.141 0.000 1.018 432 V HN 1.032 nan 8.190 nan 0.000 0.426 433 T N 2.096 116.689 114.554 0.064 0.000 2.840 433 T HA 0.424 4.774 4.350 0.000 0.000 0.317 433 T C -1.296 173.449 174.700 0.075 0.000 1.401 433 T CA -0.511 61.624 62.100 0.058 0.000 1.028 433 T CB 2.246 71.143 68.868 0.047 0.000 1.317 433 T HN 0.887 nan 8.240 nan 0.000 0.495 434 Q N 2.135 121.982 119.800 0.077 0.000 2.395 434 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 434 Q C 0.534 176.611 176.000 0.128 0.000 1.026 434 Q CA 0.166 56.041 55.803 0.119 0.000 0.900 434 Q CB 0.934 29.758 28.738 0.144 0.000 1.266 434 Q HN 0.937 nan 8.270 nan 0.000 0.430 435 T N -3.084 111.564 114.554 0.157 0.000 2.787 435 T HA 0.625 4.975 4.350 0.000 0.000 0.297 435 T C -0.998 173.819 174.700 0.195 0.000 1.221 435 T CA -0.908 61.291 62.100 0.164 0.000 1.006 435 T CB 1.445 70.394 68.868 0.135 0.000 1.328 435 T HN 0.338 nan 8.240 nan 0.000 0.509 436 V N 1.248 121.294 119.914 0.221 0.000 2.483 436 V HA 0.689 4.809 4.120 0.000 0.000 0.297 436 V C -1.756 174.515 176.094 0.295 0.000 1.027 436 V CA -0.475 61.975 62.300 0.250 0.000 0.855 436 V CB 1.244 33.258 31.823 0.318 0.000 0.995 436 V HN 1.148 nan 8.190 nan 0.000 0.424 437 D N 5.486 126.057 120.400 0.285 0.000 2.492 437 D HA 0.366 5.006 4.640 0.000 0.000 0.248 437 D C -0.677 175.863 176.300 0.399 0.000 1.101 437 D CA -0.307 53.881 54.000 0.313 0.000 0.840 437 D CB 1.114 42.033 40.800 0.199 0.000 1.209 437 D HN 0.452 nan 8.370 nan 0.000 0.524 438 F N 2.903 122.882 119.950 0.050 0.000 2.541 438 F HA 0.122 4.649 4.527 0.000 0.000 0.347 438 F C 1.479 177.312 175.800 0.054 0.000 1.242 438 F CA -0.458 57.572 58.000 0.051 0.000 1.123 438 F CB 0.506 39.475 39.000 -0.051 0.000 1.354 438 F HN 0.426 nan 8.300 nan 0.000 0.621 439 S N 1.438 117.259 115.700 0.201 0.000 2.556 439 S HA 0.099 4.569 4.470 0.000 0.000 0.216 439 S C 0.593 175.239 174.600 0.077 0.000 0.970 439 S CA -0.408 57.866 58.200 0.124 0.000 0.912 439 S CB -0.243 63.022 63.200 0.107 0.000 0.790 439 S HN 0.493 nan 8.310 nan 0.000 0.504 440 L N 3.126 124.390 121.223 0.069 0.000 4.060 440 L HA -0.164 4.176 4.340 0.000 0.000 0.467 440 L C -0.522 176.352 176.870 0.007 0.000 1.157 440 L CA 1.073 55.929 54.840 0.028 0.000 0.719 440 L CB -2.072 40.009 42.059 0.038 0.000 1.606 440 L HN 0.643 nan 8.230 nan 0.000 0.822 441 D N -1.818 118.579 120.400 -0.006 0.000 2.735 441 D HA 0.276 4.916 4.640 0.000 0.000 0.291 441 D C -1.879 174.394 176.300 -0.046 0.000 1.205 441 D CA -1.253 52.737 54.000 -0.017 0.000 0.777 441 D CB 0.891 41.692 40.800 0.002 0.000 1.234 441 D HN 0.210 nan 8.370 nan 0.000 0.520 442 P HA -0.051 nan 4.420 nan 0.000 0.224 442 P C 0.984 178.243 177.300 -0.068 0.000 1.159 442 P CA 0.911 63.973 63.100 -0.063 0.000 0.824 442 P CB 0.735 32.392 31.700 -0.072 0.000 0.833 443 T N -1.911 112.567 114.554 -0.126 0.000 3.587 443 T HA 0.310 4.660 4.350 0.000 0.000 0.221 443 T C 0.801 175.445 174.700 -0.093 0.000 0.921 443 T CA 0.143 62.151 62.100 -0.154 0.000 1.426 443 T CB -0.648 68.037 68.868 -0.305 0.000 1.340 443 T HN 0.096 nan 8.240 nan 0.000 0.423 444 F N 0.114 120.016 119.950 -0.080 0.000 2.824 444 F HA 0.856 5.383 4.527 0.000 0.000 0.330 444 F C -1.402 174.394 175.800 -0.008 0.000 1.175 444 F CA -1.342 56.589 58.000 -0.116 0.000 0.974 444 F CB 1.327 40.125 39.000 -0.336 0.000 1.430 444 F HN 0.098 nan 8.300 nan 0.000 0.507 445 T N 1.512 116.318 114.554 0.420 0.000 3.011 445 T HA 0.482 4.832 4.350 0.000 0.000 0.303 445 T C -0.681 174.170 174.700 0.252 0.000 0.997 445 T CA -0.278 61.991 62.100 0.282 0.000 1.007 445 T CB 1.178 70.151 68.868 0.174 0.000 1.017 445 T HN 0.601 nan 8.240 nan 0.000 0.443 446 I N 4.139 124.827 120.570 0.197 0.000 2.261 446 I HA 0.170 4.340 4.170 0.000 0.000 0.285 446 I C 1.228 177.435 176.117 0.150 0.000 1.113 446 I CA -0.499 60.885 61.300 0.140 0.000 1.377 446 I CB -0.146 37.844 38.000 -0.016 0.000 1.530 446 I HN 0.655 nan 8.210 nan 0.000 0.607 447 E N 1.706 121.995 120.200 0.149 0.000 2.605 447 E HA 0.195 4.545 4.350 0.000 0.000 0.255 447 E C 0.077 176.756 176.600 0.133 0.000 1.369 447 E CA -0.597 55.882 56.400 0.132 0.000 1.017 447 E CB 0.752 30.521 29.700 0.115 0.000 1.086 447 E HN 0.131 nan 8.360 nan 0.000 0.605 448 T N 0.683 115.306 114.554 0.114 0.000 3.077 448 T HA 0.233 4.583 4.350 0.000 0.000 0.359 448 T C -0.773 173.981 174.700 0.091 0.000 1.108 448 T CA -0.411 61.752 62.100 0.106 0.000 1.170 448 T CB -0.024 68.906 68.868 0.104 0.000 1.045 448 T HN 0.610 nan 8.240 nan 0.000 0.505 449 T N 1.064 115.668 114.554 0.083 0.000 2.897 449 T HA 0.686 5.036 4.350 0.000 0.000 0.278 449 T C 0.565 175.298 174.700 0.055 0.000 0.981 449 T CA -0.607 61.534 62.100 0.067 0.000 0.973 449 T CB 1.207 70.110 68.868 0.058 0.000 1.092 449 T HN 0.609 nan 8.240 nan 0.000 0.543 450 T N -0.450 114.121 114.554 0.029 0.000 2.817 450 T HA 0.568 4.918 4.350 0.000 0.000 0.293 450 T C 0.194 174.886 174.700 -0.013 0.000 0.964 450 T CA -0.551 61.544 62.100 -0.008 0.000 1.085 450 T CB 0.307 69.114 68.868 -0.102 0.000 0.921 450 T HN 1.170 nan 8.240 nan 0.000 0.502 451 V N 0.362 120.270 119.914 -0.010 0.000 3.046 451 V HA 0.830 4.950 4.120 0.000 0.000 0.316 451 V C -3.125 172.954 176.094 -0.024 0.000 1.104 451 V CA -3.350 58.946 62.300 -0.007 0.000 1.006 451 V CB 1.515 33.346 31.823 0.014 0.000 1.058 451 V HN 0.667 nan 8.190 nan 0.000 0.440 452 P HA 0.277 nan 4.420 nan 0.000 0.276 452 P C -0.867 176.418 177.300 -0.026 0.000 1.243 452 P CA -0.041 63.041 63.100 -0.030 0.000 0.768 452 P CB 0.306 31.993 31.700 -0.021 0.000 0.856 453 Q N 2.291 122.069 119.800 -0.037 0.000 2.361 453 Q HA 0.159 4.499 4.340 0.000 0.000 0.276 453 Q C -0.011 175.969 176.000 -0.034 0.000 1.022 453 Q CA -0.334 55.447 55.803 -0.035 0.000 0.898 453 Q CB 0.204 28.911 28.738 -0.051 0.000 1.246 453 Q HN 0.390 nan 8.270 nan 0.000 0.410 454 D N 2.317 122.701 120.400 -0.028 0.000 2.425 454 D HA 0.216 4.856 4.640 0.000 0.000 0.274 454 D C 0.347 176.619 176.300 -0.047 0.000 1.242 454 D CA -0.202 53.779 54.000 -0.032 0.000 1.060 454 D CB 0.016 40.805 40.800 -0.018 0.000 1.112 454 D HN 0.623 nan 8.370 nan 0.000 0.561 455 A N -0.713 122.075 122.820 -0.053 0.000 2.208 455 A HA 0.135 4.455 4.320 0.000 0.000 0.209 455 A C 2.009 179.550 177.584 -0.072 0.000 1.161 455 A CA 0.293 52.286 52.037 -0.072 0.000 0.782 455 A CB -0.642 18.310 19.000 -0.080 0.000 0.816 455 A HN 0.317 nan 8.150 nan 0.000 0.477 456 V N -0.663 119.224 119.914 -0.044 0.000 2.488 456 V HA -0.140 3.980 4.120 0.000 0.000 0.246 456 V C 2.666 178.737 176.094 -0.038 0.000 1.046 456 V CA 2.032 64.317 62.300 -0.025 0.000 1.053 456 V CB -0.727 31.126 31.823 0.050 0.000 0.679 456 V HN 0.618 nan 8.190 nan 0.000 0.458 457 S N 0.015 115.685 115.700 -0.048 0.000 2.355 457 S HA -0.212 4.258 4.470 0.000 0.000 0.222 457 S C 2.229 176.753 174.600 -0.127 0.000 1.031 457 S CA 1.745 59.896 58.200 -0.081 0.000 0.993 457 S CB -0.205 62.950 63.200 -0.075 0.000 0.859 457 S HN 0.541 nan 8.310 nan 0.000 0.453 458 R N 0.637 121.069 120.500 -0.114 0.000 2.070 458 R HA -0.067 4.273 4.340 0.000 0.000 0.232 458 R C 2.623 178.820 176.300 -0.172 0.000 1.138 458 R CA 1.820 57.838 56.100 -0.137 0.000 0.936 458 R CB -0.932 29.292 30.300 -0.127 0.000 0.839 458 R HN 0.502 nan 8.270 nan 0.000 0.429 459 S N -0.068 115.544 115.700 -0.148 0.000 2.400 459 S HA -0.256 4.214 4.470 0.000 0.000 0.234 459 S C 1.857 176.384 174.600 -0.122 0.000 1.049 459 S CA 1.636 59.752 58.200 -0.140 0.000 1.039 459 S CB -0.192 62.940 63.200 -0.114 0.000 0.856 459 S HN 0.410 nan 8.310 nan 0.000 0.465 460 Q N 0.700 120.435 119.800 -0.108 0.000 1.946 460 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 460 Q C 2.551 178.494 176.000 -0.094 0.000 0.979 460 Q CA 1.255 57.011 55.803 -0.078 0.000 0.834 460 Q CB -0.586 28.111 28.738 -0.068 0.000 0.899 460 Q HN 0.624 nan 8.270 nan 0.000 0.431 461 R N 0.831 121.192 120.500 -0.231 0.000 2.200 461 R HA -0.143 4.197 4.340 0.000 0.000 0.234 461 R C 2.218 178.518 176.300 0.000 0.000 1.127 461 R CA 1.495 57.386 56.100 -0.349 0.000 0.989 461 R CB -0.233 29.592 30.300 -0.791 0.000 0.869 461 R HN 0.246 nan 8.270 nan 0.000 0.459 462 R N -0.459 119.978 120.500 -0.105 0.000 2.300 462 R HA 0.074 4.415 4.340 0.000 0.000 0.199 462 R C 1.761 177.991 176.300 -0.118 0.000 0.920 462 R CA 0.861 56.831 56.100 -0.217 0.000 1.046 462 R CB 0.098 29.929 30.300 -0.783 0.000 0.984 462 R HN 0.103 nan 8.270 nan 0.000 0.493 463 G N 1.250 110.011 108.800 -0.066 0.000 2.572 463 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 463 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 463 G C 1.110 176.026 174.900 0.027 0.000 1.133 463 G CA -0.290 44.782 45.100 -0.046 0.000 0.791 463 G HN 0.133 nan 8.290 nan 0.000 0.538 464 R N 0.100 120.673 120.500 0.122 0.000 2.211 464 R HA -0.046 4.294 4.340 0.000 0.000 0.240 464 R C 0.658 177.069 176.300 0.185 0.000 1.144 464 R CA 0.946 57.175 56.100 0.214 0.000 0.992 464 R CB -1.049 29.468 30.300 0.363 0.000 0.869 464 R HN 0.325 nan 8.270 nan 0.000 0.462 465 T N -1.619 113.009 114.554 0.123 0.000 2.916 465 T HA 0.496 4.846 4.350 0.000 0.000 0.298 465 T C -0.179 174.522 174.700 0.003 0.000 1.031 465 T CA 0.181 62.335 62.100 0.091 0.000 0.993 465 T CB 1.720 70.676 68.868 0.147 0.000 1.045 465 T HN 0.382 nan 8.240 nan 0.000 0.454 466 G N 3.220 112.004 108.800 -0.027 0.000 2.247 466 G HA2 -0.069 3.891 3.960 0.000 0.000 0.111 466 G HA3 -0.069 3.891 3.960 0.000 0.000 0.111 466 G C -0.225 174.587 174.900 -0.147 0.000 1.045 466 G CA -0.405 44.637 45.100 -0.096 0.000 0.715 466 G HN 0.789 nan 8.290 nan 0.000 0.485 467 R N 0.122 120.571 120.500 -0.084 0.000 2.443 467 R HA 0.584 4.924 4.340 0.000 0.000 0.287 467 R C 1.135 177.408 176.300 -0.045 0.000 1.425 467 R CA 0.957 57.010 56.100 -0.077 0.000 1.300 467 R CB 0.385 30.644 30.300 -0.067 0.000 1.129 467 R HN 1.305 nan 8.270 nan 0.000 0.577 468 G N 2.133 110.914 108.800 -0.032 0.000 2.261 468 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 468 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 468 G C -0.430 174.468 174.900 -0.003 0.000 2.090 468 G CA -0.692 44.399 45.100 -0.014 0.000 1.588 468 G HN 0.426 nan 8.290 nan 0.000 0.520 469 R N 1.438 121.937 120.500 -0.001 0.000 2.549 469 R HA 0.637 4.977 4.340 0.000 0.000 0.267 469 R C 1.457 177.766 176.300 0.015 0.000 1.045 469 R CA 0.106 56.213 56.100 0.011 0.000 1.115 469 R CB 1.293 31.601 30.300 0.014 0.000 1.121 469 R HN 0.755 nan 8.270 nan 0.000 0.543 470 S N -0.211 115.505 115.700 0.027 0.000 2.688 470 S HA 0.304 4.774 4.470 0.000 0.000 0.248 470 S C 0.476 175.098 174.600 0.037 0.000 1.361 470 S CA 0.068 58.289 58.200 0.034 0.000 0.979 470 S CB 0.126 63.351 63.200 0.041 0.000 0.947 470 S HN 0.839 nan 8.310 nan 0.000 0.545 471 G N -0.492 108.337 108.800 0.047 0.000 2.050 471 G HA2 0.377 4.338 3.960 0.000 0.000 0.274 471 G HA3 0.377 4.338 3.960 0.000 0.000 0.274 471 G C -0.761 174.184 174.900 0.075 0.000 1.733 471 G CA -0.911 44.224 45.100 0.058 0.000 0.905 471 G HN 0.730 nan 8.290 nan 0.000 0.728 472 I N 0.889 121.493 120.570 0.058 0.000 3.138 472 I HA 0.496 4.666 4.170 0.000 0.000 0.288 472 I C -0.003 176.212 176.117 0.164 0.000 1.148 472 I CA -0.678 60.671 61.300 0.082 0.000 1.315 472 I CB 1.026 39.032 38.000 0.009 0.000 1.426 472 I HN 0.565 nan 8.210 nan 0.000 0.615 473 Y N 2.828 123.163 120.300 0.058 0.000 2.294 473 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 473 Y C -0.777 175.237 175.900 0.190 0.000 1.135 473 Y CA -0.954 57.207 58.100 0.101 0.000 1.213 473 Y CB 0.386 38.906 38.460 0.099 0.000 1.141 473 Y HN 0.435 nan 8.280 nan 0.000 0.446 474 R N 4.325 124.691 120.500 -0.223 0.000 2.528 474 R HA 0.716 5.056 4.340 0.000 0.000 0.271 474 R C -1.269 174.850 176.300 -0.302 0.000 1.056 474 R CA -0.070 55.901 56.100 -0.215 0.000 1.117 474 R CB 0.667 30.858 30.300 -0.182 0.000 1.085 474 R HN 0.599 nan 8.270 nan 0.000 0.530 475 F N -2.433 117.353 119.950 -0.273 0.000 2.713 475 F HA 0.527 5.054 4.527 0.000 0.000 0.311 475 F C -0.553 175.221 175.800 -0.043 0.000 1.141 475 F CA -1.234 56.645 58.000 -0.201 0.000 0.939 475 F CB 0.256 39.128 39.000 -0.213 0.000 1.325 475 F HN 0.142 nan 8.300 nan 0.000 0.453 476 V N -0.330 119.690 119.914 0.177 0.000 3.083 476 V HA 0.155 4.275 4.120 0.000 0.000 0.180 476 V C 0.506 176.739 176.094 0.233 0.000 1.214 476 V CA 0.486 62.844 62.300 0.096 0.000 1.403 476 V CB -0.447 31.401 31.823 0.041 0.000 1.132 476 V HN 0.882 nan 8.190 nan 0.000 0.475 477 T N 3.742 118.403 114.554 0.177 0.000 2.822 477 T HA 0.024 4.374 4.350 0.000 0.000 0.288 477 T C -1.288 173.586 174.700 0.290 0.000 0.991 477 T CA -0.096 62.108 62.100 0.173 0.000 1.176 477 T CB 0.727 69.639 68.868 0.074 0.000 0.951 477 T HN 0.512 nan 8.240 nan 0.000 0.526 478 P HA 0.044 nan 4.420 nan 0.000 0.217 478 P C 0.759 178.048 177.300 -0.018 0.000 1.154 478 P CA 0.618 63.877 63.100 0.265 0.000 0.841 478 P CB 0.228 32.147 31.700 0.366 0.000 0.788 479 G N 0.858 109.671 108.800 0.021 0.000 2.371 479 G HA2 0.452 4.412 3.960 0.000 0.000 0.326 479 G HA3 0.452 4.412 3.960 0.000 0.000 0.326 479 G C -0.306 174.580 174.900 -0.022 0.000 1.127 479 G CA -0.270 44.819 45.100 -0.019 0.000 0.885 479 G HN 0.130 nan 8.290 nan 0.000 0.477 480 E N 1.426 121.600 120.200 -0.042 0.000 2.447 480 E HA 0.455 4.805 4.350 0.000 0.000 0.251 480 E C -0.694 175.884 176.600 -0.038 0.000 0.910 480 E CA -1.029 55.347 56.400 -0.039 0.000 0.841 480 E CB 1.373 31.042 29.700 -0.051 0.000 1.403 480 E HN 0.376 nan 8.360 nan 0.000 0.400 481 R N 0.461 120.939 120.500 -0.036 0.000 2.349 481 R HA 0.421 4.761 4.340 0.000 0.000 0.299 481 R C -2.078 174.197 176.300 -0.042 0.000 1.027 481 R CA -1.721 54.357 56.100 -0.035 0.000 0.958 481 R CB 0.916 31.199 30.300 -0.028 0.000 1.047 481 R HN 0.380 nan 8.270 nan 0.000 0.468 482 P HA -0.112 nan 4.420 nan 0.000 0.272 482 P C -0.318 176.952 177.300 -0.049 0.000 1.243 482 P CA 0.158 63.226 63.100 -0.053 0.000 0.803 482 P CB 0.512 32.178 31.700 -0.056 0.000 0.974 483 S N -1.126 114.541 115.700 -0.055 0.000 2.713 483 S HA 0.579 5.049 4.470 0.000 0.000 0.277 483 S C 0.343 174.918 174.600 -0.042 0.000 1.168 483 S CA -0.068 58.108 58.200 -0.041 0.000 0.994 483 S CB 0.001 63.172 63.200 -0.048 0.000 1.054 483 S HN 0.900 nan 8.310 nan 0.000 0.555 484 G N 0.097 108.887 108.800 -0.016 0.000 2.402 484 G HA2 -0.044 3.916 3.960 0.000 0.000 0.241 484 G HA3 -0.044 3.916 3.960 0.000 0.000 0.241 484 G C -0.606 174.239 174.900 -0.093 0.000 0.871 484 G CA 0.384 45.465 45.100 -0.032 0.000 1.232 484 G HN 1.246 nan 8.290 nan 0.000 0.369 485 M N 1.882 121.425 119.600 -0.096 0.000 2.482 485 M HA 0.482 4.962 4.480 0.000 0.000 0.196 485 M C -1.178 175.084 176.300 -0.063 0.000 0.921 485 M CA -0.834 54.359 55.300 -0.178 0.000 0.774 485 M CB 0.777 33.313 32.600 -0.108 0.000 2.510 485 M HN 1.001 nan 8.290 nan 0.000 0.414 486 F N 0.841 120.794 119.950 0.005 0.000 2.593 486 F HA 0.848 5.375 4.527 0.000 0.000 0.320 486 F C -0.492 175.313 175.800 0.009 0.000 1.060 486 F CA -1.323 56.677 58.000 0.001 0.000 0.940 486 F CB 0.478 39.471 39.000 -0.012 0.000 1.268 486 F HN 0.389 nan 8.300 nan 0.000 0.475 487 D N 0.500 121.114 120.400 0.356 0.000 2.372 487 D HA 0.082 4.722 4.640 0.000 0.000 0.243 487 D C 1.149 177.638 176.300 0.316 0.000 1.121 487 D CA 0.224 54.380 54.000 0.260 0.000 0.898 487 D CB 1.745 42.657 40.800 0.187 0.000 1.202 487 D HN 0.685 nan 8.370 nan 0.000 0.428 488 S N 1.546 117.443 115.700 0.327 0.000 2.571 488 S HA -0.151 4.319 4.470 0.000 0.000 0.245 488 S C 1.831 176.733 174.600 0.504 0.000 0.976 488 S CA 1.296 59.793 58.200 0.494 0.000 0.954 488 S CB -0.200 63.416 63.200 0.692 0.000 0.756 488 S HN 0.432 nan 8.310 nan 0.000 0.535 489 S N 0.045 115.927 115.700 0.303 0.000 2.371 489 S HA -0.024 4.446 4.470 0.000 0.000 0.224 489 S C 1.685 176.287 174.600 0.003 0.000 1.029 489 S CA 1.276 59.599 58.200 0.206 0.000 0.978 489 S CB -0.328 62.991 63.200 0.199 0.000 0.833 489 S HN 0.436 nan 8.310 nan 0.000 0.466 490 V N 2.439 122.285 119.914 -0.114 0.000 2.720 490 V HA -0.073 4.047 4.120 0.000 0.000 0.256 490 V C 2.209 178.061 176.094 -0.403 0.000 1.082 490 V CA 1.256 63.358 62.300 -0.330 0.000 1.101 490 V CB -0.743 30.733 31.823 -0.578 0.000 0.693 490 V HN 0.487 nan 8.190 nan 0.000 0.479 491 L N -0.753 120.283 121.223 -0.312 0.000 2.156 491 L HA -0.167 4.173 4.340 0.000 0.000 0.208 491 L C 2.610 179.018 176.870 -0.770 0.000 1.095 491 L CA 1.438 56.032 54.840 -0.409 0.000 0.770 491 L CB -0.688 41.390 42.059 0.032 0.000 0.914 491 L HN 0.508 nan 8.230 nan 0.000 0.439 492 C N 0.174 118.879 119.300 -0.992 0.000 2.457 492 C HA -0.135 4.325 4.460 0.000 0.000 0.278 492 C C 2.686 177.506 174.990 -0.284 0.000 1.309 492 C CA 0.911 59.288 59.018 -1.068 0.000 1.735 492 C CB -0.361 26.799 27.740 -0.968 0.000 1.992 492 C HN 0.570 nan 8.230 nan 0.000 0.493 493 E N -0.394 119.662 120.200 -0.241 0.000 2.017 493 E HA -0.212 4.138 4.350 0.000 0.000 0.193 493 E C 2.294 178.730 176.600 -0.274 0.000 0.997 493 E CA 2.082 58.309 56.400 -0.288 0.000 0.804 493 E CB -0.295 29.149 29.700 -0.427 0.000 0.757 493 E HN 0.754 nan 8.360 nan 0.000 0.448 494 C N 0.310 119.371 119.300 -0.397 0.000 2.367 494 C HA -0.205 4.255 4.460 0.000 0.000 0.276 494 C C 2.524 177.267 174.990 -0.412 0.000 1.195 494 C CA 1.111 59.873 59.018 -0.426 0.000 1.756 494 C CB -1.331 26.043 27.740 -0.609 0.000 2.046 494 C HN 0.556 nan 8.230 nan 0.000 0.453 495 Y N 0.997 121.007 120.300 -0.484 0.000 2.114 495 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 495 Y C 2.448 177.957 175.900 -0.652 0.000 1.165 495 Y CA 2.071 59.717 58.100 -0.756 0.000 1.148 495 Y CB -0.972 36.658 38.460 -1.384 0.000 0.972 495 Y HN 0.462 nan 8.280 nan 0.000 0.504 496 D N -0.044 120.235 120.400 -0.202 0.000 2.092 496 D HA -0.215 4.425 4.640 0.000 0.000 0.193 496 D C 2.210 178.660 176.300 0.251 0.000 0.994 496 D CA 1.693 55.856 54.000 0.272 0.000 0.828 496 D CB -0.162 40.924 40.800 0.477 0.000 0.963 496 D HN 0.316 nan 8.370 nan 0.000 0.450 497 A N 0.672 123.607 122.820 0.191 0.000 1.855 497 A HA 0.021 4.341 4.320 0.000 0.000 0.215 497 A C 2.517 180.329 177.584 0.379 0.000 1.191 497 A CA 2.149 54.408 52.037 0.369 0.000 0.613 497 A CB -1.354 17.798 19.000 0.254 0.000 0.829 497 A HN 0.399 nan 8.150 nan 0.000 0.442 498 G N -1.422 107.542 108.800 0.274 0.000 2.516 498 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 498 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 498 G C 1.472 176.530 174.900 0.264 0.000 1.107 498 G CA 1.272 46.582 45.100 0.350 0.000 0.747 498 G HN 0.519 nan 8.290 nan 0.000 0.567 499 C N -0.207 119.199 119.300 0.177 0.000 2.544 499 C HA 0.525 4.985 4.460 0.000 0.000 0.280 499 C C 2.517 177.649 174.990 0.237 0.000 1.295 499 C CA 0.853 59.975 59.018 0.174 0.000 1.702 499 C CB -0.351 27.426 27.740 0.062 0.000 2.090 499 C HN 0.464 nan 8.230 nan 0.000 0.493 500 A N -2.574 120.384 122.820 0.230 0.000 3.264 500 A HA 0.480 4.800 4.320 0.000 0.000 0.299 500 A C 0.225 177.572 177.584 -0.396 0.000 1.272 500 A CA -0.258 51.764 52.037 -0.025 0.000 1.030 500 A CB -0.625 18.345 19.000 -0.050 0.000 1.102 500 A HN 0.865 nan 8.150 nan 0.000 0.615 501 W N -2.683 118.489 121.300 -0.212 0.000 1.496 501 W HA 0.140 4.800 4.660 0.000 0.000 0.148 501 W C 0.248 176.263 176.519 -0.840 0.000 0.693 501 W CA -0.041 56.941 57.345 -0.604 0.000 0.751 501 W CB 0.622 29.501 29.460 -0.968 0.000 0.655 501 W HN 0.464 nan 8.180 nan 0.000 0.557 502 Y N 0.422 120.870 120.300 0.247 0.000 2.666 502 Y HA 0.273 4.823 4.550 0.000 0.000 0.260 502 Y C 0.436 176.391 175.900 0.092 0.000 1.089 502 Y CA -0.763 57.421 58.100 0.139 0.000 1.246 502 Y CB -0.029 38.487 38.460 0.093 0.000 1.353 502 Y HN -0.301 nan 8.280 nan 0.000 0.558 503 E N 1.152 121.460 120.200 0.180 0.000 2.291 503 E HA -0.196 4.154 4.350 0.000 0.000 0.181 503 E C -1.215 175.473 176.600 0.146 0.000 1.480 503 E CA 0.429 56.913 56.400 0.140 0.000 0.674 503 E CB -0.942 28.820 29.700 0.104 0.000 1.108 503 E HN 0.294 nan 8.360 nan 0.000 0.357 504 L N 1.667 122.984 121.223 0.157 0.000 2.427 504 L HA 0.214 4.554 4.340 0.000 0.000 0.264 504 L C 0.552 177.476 176.870 0.091 0.000 0.989 504 L CA -0.062 54.849 54.840 0.118 0.000 0.865 504 L CB 1.421 43.555 42.059 0.125 0.000 1.209 504 L HN 0.255 nan 8.230 nan 0.000 0.430 505 T N 2.588 117.189 114.554 0.077 0.000 2.906 505 T HA 0.090 4.440 4.350 0.000 0.000 0.329 505 T C -1.805 172.932 174.700 0.062 0.000 1.091 505 T CA -0.492 61.647 62.100 0.064 0.000 1.127 505 T CB 0.266 69.169 68.868 0.058 0.000 1.035 505 T HN 0.488 nan 8.240 nan 0.000 0.547 506 P HA -0.111 nan 4.420 nan 0.000 0.215 506 P C 1.854 179.209 177.300 0.092 0.000 1.157 506 P CA 1.801 64.921 63.100 0.034 0.000 0.874 506 P CB -0.405 31.235 31.700 -0.100 0.000 0.790 507 A N 0.196 123.048 122.820 0.054 0.000 1.863 507 A HA -0.323 3.997 4.320 0.000 0.000 0.218 507 A C 2.289 179.918 177.584 0.075 0.000 1.233 507 A CA 2.236 54.309 52.037 0.059 0.000 0.655 507 A CB -1.607 17.421 19.000 0.047 0.000 0.839 507 A HN 0.105 nan 8.150 nan 0.000 0.454 508 E N -0.763 119.475 120.200 0.064 0.000 2.033 508 E HA -0.172 4.178 4.350 0.000 0.000 0.199 508 E C 2.249 178.883 176.600 0.056 0.000 1.011 508 E CA 1.826 58.259 56.400 0.054 0.000 0.815 508 E CB -1.030 28.698 29.700 0.046 0.000 0.755 508 E HN 0.662 nan 8.360 nan 0.000 0.451 509 T N 1.304 115.899 114.554 0.067 0.000 2.486 509 T HA -0.217 4.133 4.350 0.000 0.000 0.257 509 T C 2.005 176.736 174.700 0.052 0.000 1.175 509 T CA 2.420 64.533 62.100 0.022 0.000 1.207 509 T CB -0.662 68.221 68.868 0.025 0.000 0.864 509 T HN 0.173 nan 8.240 nan 0.000 0.405 510 S N 0.802 116.634 115.700 0.220 0.000 2.457 510 S HA -0.232 4.238 4.470 0.000 0.000 0.269 510 S C 2.195 176.864 174.600 0.114 0.000 1.139 510 S CA 1.773 60.107 58.200 0.223 0.000 1.176 510 S CB -1.239 62.096 63.200 0.224 0.000 1.088 510 S HN 0.334 nan 8.310 nan 0.000 0.443 511 V N 1.730 121.697 119.914 0.090 0.000 2.282 511 V HA -0.267 3.853 4.120 0.000 0.000 0.249 511 V C 2.529 178.660 176.094 0.062 0.000 1.057 511 V CA 2.214 64.555 62.300 0.070 0.000 1.032 511 V CB -0.694 31.163 31.823 0.057 0.000 0.645 511 V HN 0.401 nan 8.190 nan 0.000 0.447 512 R N -0.478 120.047 120.500 0.041 0.000 2.062 512 R HA 0.006 4.346 4.340 0.000 0.000 0.229 512 R C 2.262 178.591 176.300 0.048 0.000 1.128 512 R CA 1.168 57.293 56.100 0.041 0.000 0.960 512 R CB -0.424 29.882 30.300 0.010 0.000 0.855 512 R HN 0.384 nan 8.270 nan 0.000 0.432 513 L N 0.712 121.931 121.223 -0.007 0.000 2.447 513 L HA -0.174 4.166 4.340 0.000 0.000 0.225 513 L C 2.617 179.543 176.870 0.094 0.000 1.148 513 L CA 0.952 55.782 54.840 -0.017 0.000 0.808 513 L CB -0.365 41.630 42.059 -0.107 0.000 0.928 513 L HN 0.232 nan 8.230 nan 0.000 0.448 514 R N 0.996 121.557 120.500 0.102 0.000 2.062 514 R HA -0.061 4.279 4.340 0.000 0.000 0.231 514 R C 1.384 177.764 176.300 0.133 0.000 1.136 514 R CA 1.247 57.417 56.100 0.116 0.000 0.948 514 R CB -0.118 30.239 30.300 0.095 0.000 0.845 514 R HN 0.246 nan 8.270 nan 0.000 0.430 515 A N -0.267 122.632 122.820 0.132 0.000 3.077 515 A HA 0.091 4.411 4.320 0.000 0.000 0.255 515 A C -0.262 177.437 177.584 0.192 0.000 1.728 515 A CA -0.160 51.956 52.037 0.133 0.000 1.383 515 A CB -0.390 18.675 19.000 0.108 0.000 1.097 515 A HN 0.710 nan 8.150 nan 0.000 0.634 516 Y N -0.041 120.293 120.300 0.057 0.000 2.604 516 Y HA 0.129 4.679 4.550 0.000 0.000 0.304 516 Y C 0.725 176.661 175.900 0.059 0.000 0.937 516 Y CA 0.127 58.263 58.100 0.061 0.000 0.999 516 Y CB 0.482 38.978 38.460 0.061 0.000 1.428 516 Y HN 0.278 nan 8.280 nan 0.000 0.586 517 L N 0.356 121.741 121.223 0.270 0.000 2.470 517 L HA 0.282 4.622 4.340 0.000 0.000 0.219 517 L C 0.167 177.094 176.870 0.096 0.000 1.071 517 L CA 0.770 55.719 54.840 0.181 0.000 0.850 517 L CB -0.641 41.518 42.059 0.167 0.000 1.040 517 L HN 0.239 nan 8.230 nan 0.000 0.475 518 N N 0.645 119.400 118.700 0.092 0.000 2.538 518 N HA 0.133 4.873 4.740 0.000 0.000 0.291 518 N C -0.454 175.086 175.510 0.049 0.000 1.323 518 N CA 0.169 53.257 53.050 0.062 0.000 0.934 518 N CB 1.145 39.672 38.487 0.067 0.000 1.255 518 N HN 0.050 nan 8.380 nan 0.000 0.509 519 T N 1.459 116.030 114.554 0.029 0.000 3.066 519 T HA 0.310 4.660 4.350 0.000 0.000 0.318 519 T C -2.642 172.053 174.700 -0.009 0.000 0.979 519 T CA -1.004 61.103 62.100 0.012 0.000 1.025 519 T CB 2.466 71.327 68.868 -0.011 0.000 1.002 519 T HN -0.076 nan 8.240 nan 0.000 0.453 520 P HA 0.384 nan 4.420 nan 0.000 0.268 520 P C 1.001 178.300 177.300 -0.001 0.000 1.205 520 P CA 0.785 63.884 63.100 -0.002 0.000 0.771 520 P CB 0.455 32.163 31.700 0.013 0.000 0.858 521 G N 0.781 109.518 108.800 -0.105 0.000 2.144 521 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 521 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 521 G C -0.320 174.524 174.900 -0.093 0.000 0.988 521 G CA -0.429 44.545 45.100 -0.210 0.000 0.659 521 G HN 0.431 nan 8.290 nan 0.000 0.522 522 L N -0.498 120.654 121.223 -0.119 0.000 2.327 522 L HA 0.607 4.947 4.340 0.000 0.000 0.258 522 L C -2.095 174.688 176.870 -0.145 0.000 1.024 522 L CA -2.648 52.083 54.840 -0.183 0.000 0.825 522 L CB 1.840 43.626 42.059 -0.455 0.000 1.386 522 L HN -0.159 nan 8.230 nan 0.000 0.417 523 P HA 0.034 nan 4.420 nan 0.000 0.269 523 P C -0.777 176.419 177.300 -0.174 0.000 1.211 523 P CA -0.178 62.863 63.100 -0.098 0.000 0.781 523 P CB 0.534 32.252 31.700 0.030 0.000 0.877 524 V N -0.409 119.314 119.914 -0.318 0.000 3.240 524 V HA 0.891 5.011 4.120 0.000 0.000 0.306 524 V C -0.255 175.513 176.094 -0.544 0.000 1.227 524 V CA -0.533 61.594 62.300 -0.289 0.000 1.047 524 V CB 1.601 33.317 31.823 -0.177 0.000 1.203 524 V HN 0.893 nan 8.190 nan 0.000 0.471 525 C N -0.256 118.866 119.300 -0.297 0.000 3.056 525 C HA 0.410 4.870 4.460 0.000 0.000 0.336 525 C C -1.745 173.177 174.990 -0.113 0.000 1.356 525 C CA -0.249 58.632 59.018 -0.228 0.000 1.216 525 C CB 1.127 28.803 27.740 -0.107 0.000 1.391 525 C HN 1.310 nan 8.230 nan 0.000 0.445 526 Q N 1.758 121.468 119.800 -0.149 0.000 2.259 526 Q HA 0.271 4.612 4.340 0.000 0.000 0.246 526 Q C -0.584 175.336 176.000 -0.133 0.000 0.920 526 Q CA -0.159 55.510 55.803 -0.223 0.000 0.895 526 Q CB 0.903 29.347 28.738 -0.491 0.000 1.220 526 Q HN 0.731 nan 8.270 nan 0.000 0.439 527 D N 1.474 121.867 120.400 -0.011 0.000 2.498 527 D HA 0.010 4.650 4.640 0.000 0.000 0.229 527 D C -0.044 176.416 176.300 0.267 0.000 1.188 527 D CA 0.087 54.164 54.000 0.128 0.000 1.028 527 D CB -0.254 40.615 40.800 0.115 0.000 1.087 527 D HN 0.548 nan 8.370 nan 0.000 0.510 528 H N 1.898 121.103 119.070 0.225 0.000 2.551 528 H HA 0.106 4.662 4.556 0.000 0.000 0.271 528 H C 1.966 177.516 175.328 0.371 0.000 0.984 528 H CA -0.295 55.895 56.048 0.237 0.000 1.164 528 H CB 1.024 30.919 29.762 0.222 0.000 1.437 528 H HN 0.303 nan 8.280 nan 0.000 0.550 529 L N 0.710 122.242 121.223 0.516 0.000 1.991 529 L HA -0.287 4.053 4.340 0.000 0.000 0.221 529 L C 2.594 179.655 176.870 0.317 0.000 1.079 529 L CA 1.688 56.828 54.840 0.500 0.000 0.778 529 L CB -0.425 41.842 42.059 0.347 0.000 0.893 529 L HN 0.293 nan 8.230 nan 0.000 0.437 530 E N 0.213 120.547 120.200 0.223 0.000 2.070 530 E HA -0.288 4.062 4.350 0.000 0.000 0.197 530 E C 1.924 178.565 176.600 0.069 0.000 1.004 530 E CA 1.747 58.222 56.400 0.126 0.000 0.805 530 E CB -0.386 29.385 29.700 0.118 0.000 0.744 530 E HN 0.405 nan 8.360 nan 0.000 0.451 531 F N -0.782 119.147 119.950 -0.035 0.000 2.102 531 F HA -0.115 4.412 4.527 0.000 0.000 0.298 531 F C 1.801 177.494 175.800 -0.178 0.000 1.105 531 F CA 1.796 59.685 58.000 -0.185 0.000 1.239 531 F CB -0.858 37.907 39.000 -0.393 0.000 0.991 531 F HN 0.097 nan 8.300 nan 0.000 0.474 532 W N 1.028 122.027 121.300 -0.502 0.000 2.354 532 W HA -0.153 4.507 4.660 0.000 0.000 0.315 532 W C 2.712 178.815 176.519 -0.694 0.000 1.206 532 W CA 1.438 58.381 57.345 -0.671 0.000 1.290 532 W CB -0.726 28.599 29.460 -0.226 0.000 1.152 532 W HN 0.083 nan 8.180 nan 0.000 0.489 533 E N 0.715 120.675 120.200 -0.399 0.000 2.130 533 E HA -0.264 4.086 4.350 0.000 0.000 0.196 533 E C 2.240 178.727 176.600 -0.189 0.000 0.998 533 E CA 1.922 58.104 56.400 -0.364 0.000 0.806 533 E CB -0.180 29.421 29.700 -0.166 0.000 0.738 533 E HN 0.274 nan 8.360 nan 0.000 0.459 534 S N 0.094 115.671 115.700 -0.206 0.000 2.378 534 S HA -0.209 4.261 4.470 0.000 0.000 0.221 534 S C 1.987 176.512 174.600 -0.124 0.000 1.037 534 S CA 1.723 59.825 58.200 -0.163 0.000 1.069 534 S CB -1.111 61.958 63.200 -0.218 0.000 1.006 534 S HN 0.126 nan 8.310 nan 0.000 0.423 535 V N 2.068 121.816 119.914 -0.276 0.000 2.293 535 V HA -0.186 3.934 4.120 0.000 0.000 0.216 535 V C 2.059 178.210 176.094 0.094 0.000 0.956 535 V CA 2.205 64.452 62.300 -0.088 0.000 1.011 535 V CB -1.550 30.170 31.823 -0.172 0.000 0.661 535 V HN 0.455 nan 8.190 nan 0.000 0.489 536 F N 0.665 120.540 119.950 -0.126 0.000 2.056 536 F HA -0.402 4.125 4.527 0.000 0.000 0.274 536 F C 2.563 178.264 175.800 -0.164 0.000 1.061 536 F CA 2.719 60.605 58.000 -0.189 0.000 1.376 536 F CB -1.744 37.083 39.000 -0.289 0.000 0.938 536 F HN 0.280 nan 8.300 nan 0.000 0.486 537 T N -0.674 113.924 114.554 0.073 0.000 2.653 537 T HA -0.255 4.095 4.350 0.000 0.000 0.268 537 T C 2.181 176.826 174.700 -0.093 0.000 1.035 537 T CA 1.728 63.838 62.100 0.017 0.000 1.154 537 T CB -1.257 67.640 68.868 0.048 0.000 0.862 537 T HN 0.545 nan 8.240 nan 0.000 0.441 538 G N 1.694 110.407 108.800 -0.147 0.000 2.475 538 G HA2 -0.074 3.886 3.960 0.000 0.000 0.220 538 G HA3 -0.074 3.886 3.960 0.000 0.000 0.220 538 G C 0.468 175.065 174.900 -0.506 0.000 1.125 538 G CA 0.430 45.113 45.100 -0.695 0.000 0.755 538 G HN 0.490 nan 8.290 nan 0.000 0.565 539 L N 2.180 123.151 121.223 -0.421 0.000 2.278 539 L HA 0.461 4.801 4.340 0.000 0.000 0.287 539 L C 0.433 177.216 176.870 -0.145 0.000 1.072 539 L CA -0.514 53.947 54.840 -0.631 0.000 0.819 539 L CB 0.809 42.087 42.059 -1.302 0.000 1.176 539 L HN 0.167 nan 8.230 nan 0.000 0.435 540 T N -2.363 112.272 114.554 0.135 0.000 2.654 540 T HA 0.355 4.705 4.350 0.000 0.000 0.289 540 T C -0.010 174.805 174.700 0.192 0.000 1.062 540 T CA -0.839 61.350 62.100 0.149 0.000 1.041 540 T CB 0.991 69.756 68.868 -0.172 0.000 1.417 540 T HN 0.766 nan 8.240 nan 0.000 0.510 541 H N -0.860 118.312 119.070 0.170 0.000 2.692 541 H HA -0.130 4.426 4.556 0.000 0.000 0.316 541 H C -0.038 175.287 175.328 -0.005 0.000 1.176 541 H CA 0.227 56.318 56.048 0.072 0.000 1.142 541 H CB -1.401 28.392 29.762 0.052 0.000 1.475 541 H HN 0.677 nan 8.280 nan 0.000 0.423 542 I N 1.036 121.673 120.570 0.112 0.000 2.575 542 I HA 0.022 4.192 4.170 0.000 0.000 0.285 542 I C 0.764 176.845 176.117 -0.059 0.000 1.085 542 I CA -0.250 61.000 61.300 -0.083 0.000 1.403 542 I CB 0.621 38.575 38.000 -0.078 0.000 1.409 542 I HN 0.142 nan 8.210 nan 0.000 0.557 543 D N 6.478 126.839 120.400 -0.064 0.000 2.398 543 D HA 0.112 4.752 4.640 0.000 0.000 0.250 543 D C 1.095 177.346 176.300 -0.081 0.000 1.287 543 D CA 0.394 54.359 54.000 -0.058 0.000 0.992 543 D CB 0.990 41.766 40.800 -0.041 0.000 1.071 543 D HN 0.672 nan 8.370 nan 0.000 0.514 544 A N 3.905 126.684 122.820 -0.068 0.000 2.159 544 A HA -0.282 4.038 4.320 0.000 0.000 0.222 544 A C 1.778 179.322 177.584 -0.066 0.000 1.163 544 A CA 1.866 53.864 52.037 -0.066 0.000 0.664 544 A CB -0.606 18.369 19.000 -0.041 0.000 0.803 544 A HN 0.786 nan 8.150 nan 0.000 0.470 545 H N -1.259 117.685 119.070 -0.210 0.000 2.281 545 H HA -0.011 4.545 4.556 0.000 0.000 0.310 545 H C 1.548 176.777 175.328 -0.165 0.000 1.052 545 H CA 1.777 57.675 56.048 -0.250 0.000 1.331 545 H CB -0.751 28.756 29.762 -0.425 0.000 1.419 545 H HN 0.301 nan 8.280 nan 0.000 0.518 546 F N 0.677 120.413 119.950 -0.357 0.000 2.106 546 F HA -0.293 4.234 4.527 0.000 0.000 0.299 546 F C 2.839 178.453 175.800 -0.310 0.000 1.082 546 F CA 1.541 59.321 58.000 -0.366 0.000 1.244 546 F CB -1.367 37.519 39.000 -0.190 0.000 0.997 546 F HN 0.267 nan 8.300 nan 0.000 0.486 547 L N -0.267 120.909 121.223 -0.078 0.000 1.933 547 L HA -0.318 4.022 4.340 0.000 0.000 0.220 547 L C 2.518 179.268 176.870 -0.200 0.000 1.078 547 L CA 2.130 56.870 54.840 -0.168 0.000 0.773 547 L CB -0.835 41.101 42.059 -0.205 0.000 0.890 547 L HN 0.043 nan 8.230 nan 0.000 0.434 548 S N -0.903 114.679 115.700 -0.197 0.000 2.481 548 S HA -0.312 4.158 4.470 0.000 0.000 0.253 548 S C 1.680 176.178 174.600 -0.170 0.000 0.998 548 S CA 1.733 59.822 58.200 -0.185 0.000 0.972 548 S CB -0.338 62.791 63.200 -0.118 0.000 0.751 548 S HN 0.529 nan 8.310 nan 0.000 0.515 549 Q N 0.054 119.738 119.800 -0.194 0.000 2.324 549 Q HA -0.014 4.326 4.340 0.000 0.000 0.207 549 Q C 1.827 177.762 176.000 -0.108 0.000 0.928 549 Q CA 1.211 56.923 55.803 -0.152 0.000 0.890 549 Q CB 0.114 28.727 28.738 -0.208 0.000 1.001 549 Q HN 0.693 nan 8.270 nan 0.000 0.517 550 T N -2.053 112.427 114.554 -0.122 0.000 3.169 550 T HA 0.140 4.490 4.350 0.000 0.000 0.250 550 T C 1.255 175.890 174.700 -0.108 0.000 1.111 550 T CA 0.196 62.230 62.100 -0.110 0.000 1.010 550 T CB 0.295 69.086 68.868 -0.128 0.000 0.984 550 T HN 0.068 nan 8.240 nan 0.000 0.537 551 K N 0.551 120.854 120.400 -0.162 0.000 2.244 551 K HA 0.200 4.520 4.320 0.000 0.000 0.200 551 K C 2.423 178.974 176.600 -0.081 0.000 1.052 551 K CA 0.180 56.312 56.287 -0.259 0.000 0.980 551 K CB 0.100 32.307 32.500 -0.490 0.000 0.838 551 K HN 0.319 nan 8.250 nan 0.000 0.481 552 Q N -0.253 119.515 119.800 -0.054 0.000 2.123 552 Q HA 0.029 4.369 4.340 0.000 0.000 0.196 552 Q C 1.727 177.753 176.000 0.044 0.000 0.958 552 Q CA 1.087 56.903 55.803 0.021 0.000 0.841 552 Q CB 0.006 28.744 28.738 0.000 0.000 0.915 552 Q HN 0.361 nan 8.270 nan 0.000 0.455 553 A N 0.335 123.162 122.820 0.013 0.000 2.121 553 A HA 0.099 4.419 4.320 0.000 0.000 0.218 553 A C 1.187 178.790 177.584 0.032 0.000 1.154 553 A CA 0.937 52.983 52.037 0.015 0.000 0.679 553 A CB -0.958 18.034 19.000 -0.012 0.000 0.795 553 A HN 0.557 nan 8.150 nan 0.000 0.458 554 G N 0.552 109.389 108.800 0.062 0.000 2.387 554 G HA2 -0.175 3.785 3.960 0.000 0.000 0.270 554 G HA3 -0.175 3.785 3.960 0.000 0.000 0.270 554 G C -0.428 174.501 174.900 0.049 0.000 0.957 554 G CA 0.296 45.454 45.100 0.096 0.000 1.352 554 G HN 0.508 nan 8.290 nan 0.000 0.457 555 D N 0.425 120.845 120.400 0.033 0.000 2.506 555 D HA 0.198 4.838 4.640 0.000 0.000 0.272 555 D C 1.671 178.009 176.300 0.064 0.000 1.214 555 D CA -0.815 53.188 54.000 0.006 0.000 1.067 555 D CB 0.480 41.239 40.800 -0.069 0.000 1.117 555 D HN 0.146 nan 8.370 nan 0.000 0.578 556 N N -0.169 118.597 118.700 0.111 0.000 2.003 556 N HA -0.136 4.604 4.740 0.000 0.000 0.198 556 N C 0.089 175.741 175.510 0.237 0.000 1.073 556 N CA 1.226 54.425 53.050 0.249 0.000 0.875 556 N CB -0.267 38.512 38.487 0.487 0.000 1.074 556 N HN 0.265 nan 8.380 nan 0.000 0.435 557 F N 1.326 121.297 119.950 0.035 0.000 2.359 557 F HA 0.356 4.883 4.527 0.000 0.000 0.370 557 F C -1.380 174.472 175.800 0.087 0.000 1.077 557 F CA -2.693 55.356 58.000 0.082 0.000 1.136 557 F CB 1.183 40.232 39.000 0.081 0.000 1.387 557 F HN 0.095 nan 8.300 nan 0.000 0.468 558 P HA -0.325 nan 4.420 nan 0.000 0.220 558 P C 1.663 179.023 177.300 0.099 0.000 1.155 558 P CA 1.948 65.104 63.100 0.093 0.000 0.880 558 P CB 0.151 31.859 31.700 0.013 0.000 0.790 559 Y N 0.545 120.922 120.300 0.130 0.000 2.133 559 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 559 Y C 2.685 178.686 175.900 0.167 0.000 1.134 559 Y CA 1.455 59.650 58.100 0.159 0.000 1.133 559 Y CB -0.811 37.809 38.460 0.267 0.000 0.987 559 Y HN -0.251 nan 8.280 nan 0.000 0.502 560 L N -1.262 120.208 121.223 0.410 0.000 1.994 560 L HA -0.246 4.094 4.340 0.000 0.000 0.208 560 L C 2.311 179.339 176.870 0.264 0.000 1.071 560 L CA 1.276 56.287 54.840 0.285 0.000 0.745 560 L CB -1.153 40.909 42.059 0.005 0.000 0.892 560 L HN 0.101 nan 8.230 nan 0.000 0.431 561 V N 0.517 120.508 119.914 0.129 0.000 2.317 561 V HA -0.364 3.756 4.120 0.000 0.000 0.251 561 V C 2.765 178.796 176.094 -0.106 0.000 1.065 561 V CA 2.130 64.389 62.300 -0.069 0.000 1.049 561 V CB -1.048 30.680 31.823 -0.160 0.000 0.651 561 V HN 0.527 nan 8.190 nan 0.000 0.450 562 A N -1.593 121.191 122.820 -0.061 0.000 1.874 562 A HA -0.181 4.139 4.320 0.000 0.000 0.214 562 A C 2.134 179.673 177.584 -0.075 0.000 1.189 562 A CA 1.530 53.505 52.037 -0.102 0.000 0.615 562 A CB -0.777 18.148 19.000 -0.125 0.000 0.830 562 A HN 0.558 nan 8.150 nan 0.000 0.443 563 Y N 0.379 120.631 120.300 -0.079 0.000 2.256 563 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 563 Y C 2.615 178.484 175.900 -0.051 0.000 1.155 563 Y CA 2.163 60.242 58.100 -0.034 0.000 1.203 563 Y CB -0.042 38.462 38.460 0.072 0.000 0.980 563 Y HN 0.471 nan 8.280 nan 0.000 0.530 564 Q N 0.269 120.155 119.800 0.145 0.000 2.226 564 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 564 Q C 1.905 177.867 176.000 -0.063 0.000 0.975 564 Q CA 1.694 57.491 55.803 -0.010 0.000 0.866 564 Q CB -0.341 28.442 28.738 0.075 0.000 0.915 564 Q HN 0.473 nan 8.270 nan 0.000 0.440 565 A N -1.136 121.617 122.820 -0.112 0.000 1.901 565 A HA 0.014 4.334 4.320 0.000 0.000 0.210 565 A C 2.197 179.592 177.584 -0.316 0.000 1.208 565 A CA 1.187 53.055 52.037 -0.282 0.000 0.644 565 A CB -0.760 17.918 19.000 -0.536 0.000 0.863 565 A HN 0.398 nan 8.150 nan 0.000 0.454 566 T N 0.132 114.531 114.554 -0.259 0.000 2.896 566 T HA -0.136 4.214 4.350 0.000 0.000 0.270 566 T C 1.595 176.190 174.700 -0.175 0.000 1.104 566 T CA 1.718 63.745 62.100 -0.122 0.000 1.115 566 T CB -0.299 68.367 68.868 -0.336 0.000 0.843 566 T HN 0.173 nan 8.240 nan 0.000 0.523 567 V N -0.486 119.303 119.914 -0.209 0.000 2.949 567 V HA -0.029 4.091 4.120 0.000 0.000 0.245 567 V C 2.621 178.681 176.094 -0.056 0.000 1.086 567 V CA 0.502 62.732 62.300 -0.117 0.000 1.097 567 V CB -0.336 31.381 31.823 -0.176 0.000 0.762 567 V HN 0.550 nan 8.190 nan 0.000 0.470 568 C N 0.886 120.118 119.300 -0.114 0.000 2.436 568 C HA -0.096 4.364 4.460 0.000 0.000 0.277 568 C C 3.132 178.088 174.990 -0.056 0.000 1.241 568 C CA 1.113 60.064 59.018 -0.113 0.000 1.721 568 C CB -1.221 26.407 27.740 -0.186 0.000 2.043 568 C HN 0.606 nan 8.230 nan 0.000 0.472 569 A N 1.082 123.885 122.820 -0.029 0.000 1.859 569 A HA -0.205 4.115 4.320 0.000 0.000 0.217 569 A C 2.222 179.843 177.584 0.062 0.000 1.198 569 A CA 1.750 53.828 52.037 0.068 0.000 0.629 569 A CB -0.610 18.526 19.000 0.226 0.000 0.830 569 A HN 0.560 nan 8.150 nan 0.000 0.446 570 R N -0.319 120.218 120.500 0.062 0.000 2.133 570 R HA -0.182 4.158 4.340 0.000 0.000 0.247 570 R C 1.883 178.204 176.300 0.034 0.000 1.151 570 R CA 1.518 57.649 56.100 0.053 0.000 0.971 570 R CB -1.205 29.131 30.300 0.060 0.000 0.866 570 R HN 0.556 nan 8.270 nan 0.000 0.447 571 A N 0.998 123.832 122.820 0.023 0.000 2.337 571 A HA 0.049 4.369 4.320 0.000 0.000 0.227 571 A C 0.382 177.938 177.584 -0.045 0.000 1.259 571 A CA -0.208 51.824 52.037 -0.008 0.000 0.870 571 A CB 0.157 19.160 19.000 0.006 0.000 0.927 571 A HN 0.202 nan 8.150 nan 0.000 0.497 572 Q N -2.166 117.623 119.800 -0.017 0.000 2.401 572 Q HA -0.278 4.062 4.340 0.000 0.000 0.244 572 Q C 0.430 176.366 176.000 -0.106 0.000 0.941 572 Q CA 1.154 56.944 55.803 -0.021 0.000 1.179 572 Q CB -2.512 26.229 28.738 0.005 0.000 1.665 572 Q HN 1.018 nan 8.270 nan 0.000 0.547 573 A N 1.340 124.092 122.820 -0.115 0.000 2.306 573 A HA 0.728 5.048 4.320 0.000 0.000 0.330 573 A C -2.131 175.375 177.584 -0.129 0.000 1.146 573 A CA -1.365 50.579 52.037 -0.155 0.000 0.827 573 A CB 0.987 19.894 19.000 -0.155 0.000 1.178 573 A HN -0.031 nan 8.150 nan 0.000 0.490 574 P HA 0.321 nan 4.420 nan 0.000 0.282 574 P C -2.822 174.223 177.300 -0.425 0.000 1.249 574 P CA -1.528 61.461 63.100 -0.186 0.000 0.806 574 P CB 1.062 32.754 31.700 -0.014 0.000 0.984 575 P HA 0.199 nan 4.420 nan 0.000 0.272 575 P C -2.353 174.287 177.300 -1.100 0.000 1.240 575 P CA -1.358 61.165 63.100 -0.962 0.000 0.791 575 P CB -0.774 30.226 31.700 -1.166 0.000 0.978 576 P HA -0.079 nan 4.420 nan 0.000 0.286 576 P C 0.093 176.876 177.300 -0.862 0.000 1.394 576 P CA 0.314 62.951 63.100 -0.772 0.000 0.763 576 P CB -0.688 30.650 31.700 -0.602 0.000 1.632 577 S N -1.499 113.853 115.700 -0.581 0.000 2.573 577 S HA -0.108 4.362 4.470 0.000 0.000 0.297 577 S C 0.055 174.324 174.600 -0.553 0.000 1.280 577 S CA -0.160 57.832 58.200 -0.348 0.000 1.061 577 S CB -0.706 62.434 63.200 -0.100 0.000 0.812 577 S HN 0.264 nan 8.310 nan 0.000 0.500 578 W N 1.086 122.288 121.300 -0.163 0.000 3.434 578 W HA 0.193 4.853 4.660 0.000 0.000 0.297 578 W C 0.177 176.827 176.519 0.218 0.000 1.295 578 W CA -0.521 56.794 57.345 -0.049 0.000 1.731 578 W CB -0.583 28.868 29.460 -0.016 0.000 1.070 578 W HN 0.675 nan 8.180 nan 0.000 0.726 579 D N 0.626 121.293 120.400 0.445 0.000 2.438 579 D HA -0.213 4.427 4.640 0.000 0.000 0.230 579 D C 1.958 178.517 176.300 0.432 0.000 1.248 579 D CA 0.713 54.980 54.000 0.446 0.000 0.883 579 D CB 0.605 41.670 40.800 0.443 0.000 1.233 579 D HN 0.248 nan 8.370 nan 0.000 0.500 580 Q N 0.925 120.856 119.800 0.219 0.000 2.376 580 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 580 Q C 1.225 177.234 176.000 0.015 0.000 0.986 580 Q CA 1.186 57.064 55.803 0.126 0.000 0.886 580 Q CB -0.720 28.064 28.738 0.076 0.000 0.927 580 Q HN 0.739 nan 8.270 nan 0.000 0.457 581 M N -3.377 116.134 119.600 -0.148 0.000 2.729 581 M HA 0.319 4.799 4.480 0.000 0.000 0.229 581 M C -0.724 174.941 176.300 -1.058 0.000 1.280 581 M CA 0.053 55.017 55.300 -0.560 0.000 1.012 581 M CB -0.295 31.902 32.600 -0.671 0.000 1.603 581 M HN 0.128 nan 8.290 nan 0.000 0.452 582 W N -0.769 120.537 121.300 0.010 0.000 1.419 582 W HA 0.340 5.000 4.660 0.000 0.000 0.230 582 W C 1.376 177.949 176.519 0.089 0.000 0.820 582 W CA -0.839 56.486 57.345 -0.034 0.000 1.448 582 W CB 0.064 29.436 29.460 -0.146 0.000 0.919 582 W HN 0.187 nan 8.180 nan 0.000 0.431 583 K N 1.029 121.557 120.400 0.213 0.000 2.063 583 K HA -0.218 4.102 4.320 0.000 0.000 0.208 583 K C 1.921 178.647 176.600 0.211 0.000 1.048 583 K CA 2.429 58.842 56.287 0.211 0.000 0.928 583 K CB -0.323 32.251 32.500 0.122 0.000 0.713 583 K HN 0.379 nan 8.250 nan 0.000 0.442 584 C N 0.195 119.588 119.300 0.154 0.000 2.403 584 C HA -0.047 4.413 4.460 0.000 0.000 0.282 584 C C 2.325 177.495 174.990 0.299 0.000 1.297 584 C CA 0.281 59.435 59.018 0.228 0.000 1.785 584 C CB -1.279 26.603 27.740 0.236 0.000 1.963 584 C HN 0.415 nan 8.230 nan 0.000 0.507 585 L N 0.079 121.417 121.223 0.191 0.000 2.416 585 L HA 0.168 4.508 4.340 0.000 0.000 0.216 585 L C 2.732 179.861 176.870 0.433 0.000 1.098 585 L CA 0.582 55.552 54.840 0.217 0.000 0.840 585 L CB -0.434 41.647 42.059 0.036 0.000 0.981 585 L HN 0.268 nan 8.230 nan 0.000 0.462 586 I N -0.184 120.697 120.570 0.519 0.000 2.194 586 I HA -0.301 3.869 4.170 0.000 0.000 0.246 586 I C 2.632 178.846 176.117 0.161 0.000 1.093 586 I CA 0.972 62.490 61.300 0.363 0.000 1.355 586 I CB -0.390 37.761 38.000 0.252 0.000 1.046 586 I HN 0.276 nan 8.210 nan 0.000 0.413 587 R N 1.212 121.823 120.500 0.185 0.000 2.153 587 R HA -0.164 4.176 4.340 0.000 0.000 0.252 587 R C 1.280 177.647 176.300 0.112 0.000 1.158 587 R CA 1.319 57.499 56.100 0.134 0.000 0.975 587 R CB -1.106 29.294 30.300 0.165 0.000 0.871 587 R HN 0.479 nan 8.270 nan 0.000 0.450 588 L N -1.630 119.686 121.223 0.155 0.000 2.892 588 L HA 0.452 4.792 4.340 0.000 0.000 0.251 588 L C 1.083 178.036 176.870 0.139 0.000 1.339 588 L CA -0.195 54.722 54.840 0.128 0.000 0.900 588 L CB 1.042 43.189 42.059 0.147 0.000 1.246 588 L HN -0.230 nan 8.230 nan 0.000 0.524 589 K N 1.265 121.706 120.400 0.069 0.000 2.062 589 K HA 0.138 4.458 4.320 0.000 0.000 0.205 589 K C -1.023 175.588 176.600 0.019 0.000 1.051 589 K CA 0.560 56.852 56.287 0.009 0.000 0.941 589 K CB -0.337 31.952 32.500 -0.353 0.000 0.719 589 K HN 0.418 nan 8.250 nan 0.000 0.440 590 P HA 0.064 nan 4.420 nan 0.000 0.235 590 P C -0.642 176.682 177.300 0.041 0.000 1.725 590 P CA 0.504 63.606 63.100 0.004 0.000 0.894 590 P CB 0.236 31.924 31.700 -0.020 0.000 1.704 591 T N -4.092 110.513 114.554 0.086 0.000 3.252 591 T HA 0.208 4.558 4.350 0.000 0.000 0.295 591 T C -0.099 174.709 174.700 0.180 0.000 0.897 591 T CA -0.135 62.030 62.100 0.108 0.000 0.905 591 T CB -0.521 68.403 68.868 0.093 0.000 1.202 591 T HN -0.052 nan 8.240 nan 0.000 0.592 592 L N 4.215 125.554 121.223 0.194 0.000 2.325 592 L HA 0.693 5.034 4.340 0.000 0.000 0.281 592 L C -0.145 176.856 176.870 0.218 0.000 1.004 592 L CA -1.209 53.746 54.840 0.192 0.000 0.823 592 L CB 1.256 43.417 42.059 0.171 0.000 1.236 592 L HN 0.387 nan 8.230 nan 0.000 0.415 593 H N 1.539 120.634 119.070 0.041 0.000 2.797 593 H HA 0.821 5.377 4.556 0.000 0.000 0.362 593 H C 0.268 175.601 175.328 0.010 0.000 1.183 593 H CA -0.498 55.567 56.048 0.028 0.000 1.197 593 H CB 1.497 31.269 29.762 0.017 0.000 1.835 593 H HN 0.714 nan 8.280 nan 0.000 0.567 594 G N 0.661 109.485 108.800 0.041 0.000 2.750 594 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 594 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 594 G C -2.567 172.291 174.900 -0.070 0.000 1.367 594 G CA -0.364 44.715 45.100 -0.036 0.000 0.871 594 G HN 0.802 nan 8.290 nan 0.000 0.560 595 P HA 0.385 nan 4.420 nan 0.000 0.282 595 P C -0.134 177.088 177.300 -0.129 0.000 1.286 595 P CA 0.151 63.195 63.100 -0.094 0.000 0.777 595 P CB 0.487 32.142 31.700 -0.075 0.000 1.184 596 T N 1.438 115.905 114.554 -0.146 0.000 2.797 596 T HA 0.372 4.723 4.350 0.000 0.000 0.279 596 T C -2.298 172.320 174.700 -0.137 0.000 0.991 596 T CA -1.388 60.607 62.100 -0.175 0.000 0.979 596 T CB 1.235 69.952 68.868 -0.252 0.000 0.943 596 T HN 0.339 nan 8.240 nan 0.000 0.444 597 P HA 0.208 nan 4.420 nan 0.000 0.225 597 P C -0.190 177.032 177.300 -0.130 0.000 1.830 597 P CA -0.627 62.443 63.100 -0.050 0.000 1.051 597 P CB -0.104 31.647 31.700 0.085 0.000 1.929 598 L N 2.653 123.772 121.223 -0.173 0.000 2.540 598 L HA -0.042 4.298 4.340 0.000 0.000 0.276 598 L C 0.963 177.645 176.870 -0.313 0.000 1.212 598 L CA 0.733 55.422 54.840 -0.252 0.000 0.893 598 L CB -0.024 41.907 42.059 -0.214 0.000 1.138 598 L HN 0.215 nan 8.230 nan 0.000 0.491 599 L N 5.301 126.206 121.223 -0.530 0.000 2.408 599 L HA 0.166 4.506 4.340 0.000 0.000 0.215 599 L C -0.687 175.773 176.870 -0.683 0.000 1.081 599 L CA -0.076 54.349 54.840 -0.693 0.000 0.840 599 L CB -0.178 41.252 42.059 -1.047 0.000 1.002 599 L HN 0.792 nan 8.230 nan 0.000 0.468 600 Y N -3.182 116.943 120.300 -0.292 0.000 2.527 600 Y HA 0.337 4.887 4.550 0.000 0.000 0.328 600 Y C -0.778 174.995 175.900 -0.213 0.000 1.216 600 Y CA -1.984 55.858 58.100 -0.429 0.000 1.152 600 Y CB 0.114 38.091 38.460 -0.804 0.000 1.342 600 Y HN -0.155 nan 8.280 nan 0.000 0.465 601 R N 2.446 122.972 120.500 0.043 0.000 2.343 601 R HA 0.383 4.723 4.340 0.000 0.000 0.326 601 R C -0.186 176.209 176.300 0.158 0.000 1.055 601 R CA -0.172 55.979 56.100 0.086 0.000 0.961 601 R CB 0.588 30.925 30.300 0.061 0.000 0.978 601 R HN 0.879 nan 8.270 nan 0.000 0.443 602 L N 1.493 122.826 121.223 0.184 0.000 3.069 602 L HA 0.326 4.666 4.340 0.000 0.000 0.271 602 L C -0.146 176.823 176.870 0.165 0.000 1.201 602 L CA 0.034 54.965 54.840 0.152 0.000 1.015 602 L CB 1.050 43.213 42.059 0.172 0.000 1.371 602 L HN 0.861 nan 8.230 nan 0.000 0.574 603 G N 0.211 109.110 108.800 0.164 0.000 1.873 603 G HA2 0.329 4.289 3.960 0.000 0.000 0.199 603 G HA3 0.329 4.289 3.960 0.000 0.000 0.199 603 G C -0.134 174.839 174.900 0.122 0.000 1.821 603 G CA -0.424 44.772 45.100 0.160 0.000 0.955 603 G HN 0.333 nan 8.290 nan 0.000 0.616 604 A N 0.979 123.850 122.820 0.085 0.000 2.062 604 A HA 0.296 4.616 4.320 0.000 0.000 0.330 604 A C 1.345 178.938 177.584 0.015 0.000 0.781 604 A CA 0.939 53.005 52.037 0.048 0.000 1.457 604 A CB -0.674 18.355 19.000 0.048 0.000 0.630 604 A HN 2.303 nan 8.150 nan 0.000 0.241 605 V N 1.294 121.195 119.914 -0.022 0.000 3.051 605 V HA 0.457 4.577 4.120 0.000 0.000 0.306 605 V C 0.516 176.567 176.094 -0.072 0.000 1.083 605 V CA -0.027 62.223 62.300 -0.084 0.000 1.104 605 V CB 1.015 32.774 31.823 -0.107 0.000 1.027 605 V HN 0.810 nan 8.190 nan 0.000 0.483 606 Q N 2.438 122.173 119.800 -0.108 0.000 2.805 606 Q HA 0.410 4.750 4.340 0.000 0.000 0.360 606 Q C -0.775 175.180 176.000 -0.076 0.000 0.832 606 Q CA -0.100 55.663 55.803 -0.066 0.000 1.020 606 Q CB 0.647 29.364 28.738 -0.036 0.000 1.444 606 Q HN 1.015 nan 8.270 nan 0.000 0.391 607 N N 0.032 118.682 118.700 -0.084 0.000 5.647 607 N HA -0.047 4.693 4.740 0.000 0.000 0.142 607 N C -1.461 173.999 175.510 -0.084 0.000 0.992 607 N CA -0.192 52.811 53.050 -0.078 0.000 1.197 607 N CB 0.903 39.327 38.487 -0.105 0.000 1.481 607 N HN 0.052 nan 8.380 nan 0.000 1.014 608 E N 1.254 121.419 120.200 -0.059 0.000 2.492 608 E HA 0.333 4.683 4.350 0.000 0.000 0.266 608 E C -0.212 176.342 176.600 -0.077 0.000 1.047 608 E CA 0.461 56.827 56.400 -0.057 0.000 0.968 608 E CB 0.499 30.175 29.700 -0.039 0.000 0.960 608 E HN 0.652 nan 8.360 nan 0.000 0.452 609 V N 0.044 119.912 119.914 -0.077 0.000 3.130 609 V HA 0.614 4.734 4.120 0.000 0.000 0.308 609 V C -0.348 175.700 176.094 -0.076 0.000 1.413 609 V CA -1.065 61.179 62.300 -0.093 0.000 1.053 609 V CB 1.354 33.103 31.823 -0.125 0.000 1.075 609 V HN 0.546 nan 8.190 nan 0.000 0.465 610 I N 1.049 121.570 120.570 -0.080 0.000 2.569 610 I HA 0.552 4.722 4.170 0.000 0.000 0.296 610 I C -0.463 175.619 176.117 -0.059 0.000 1.028 610 I CA -0.744 60.521 61.300 -0.060 0.000 1.082 610 I CB 2.005 39.975 38.000 -0.049 0.000 1.264 610 I HN 0.757 nan 8.210 nan 0.000 0.429 611 L N 1.396 122.592 121.223 -0.044 0.000 3.096 611 L HA 0.504 4.844 4.340 0.000 0.000 0.272 611 L C 0.030 176.892 176.870 -0.013 0.000 1.311 611 L CA -0.187 54.629 54.840 -0.041 0.000 0.943 611 L CB 0.136 42.165 42.059 -0.050 0.000 1.348 611 L HN 0.496 nan 8.230 nan 0.000 0.562 612 T N -3.278 111.280 114.554 0.006 0.000 3.058 612 T HA 0.131 4.481 4.350 0.000 0.000 0.278 612 T C 0.461 175.185 174.700 0.041 0.000 0.974 612 T CA -0.194 61.912 62.100 0.011 0.000 0.893 612 T CB -0.192 68.669 68.868 -0.012 0.000 1.138 612 T HN 0.418 nan 8.240 nan 0.000 0.529 613 H N 3.329 122.374 119.070 -0.042 0.000 3.034 613 H HA 0.078 4.634 4.556 0.000 0.000 0.324 613 H C -1.949 173.373 175.328 -0.011 0.000 1.015 613 H CA -1.561 54.467 56.048 -0.033 0.000 1.429 613 H CB 1.316 31.049 29.762 -0.049 0.000 1.429 613 H HN -0.095 nan 8.280 nan 0.000 0.585 614 P HA -0.244 nan 4.420 nan 0.000 0.218 614 P C 1.692 179.144 177.300 0.252 0.000 1.150 614 P CA 1.055 64.266 63.100 0.185 0.000 0.841 614 P CB 0.316 32.067 31.700 0.085 0.000 0.784 615 I N -0.810 119.993 120.570 0.388 0.000 2.060 615 I HA -0.223 3.947 4.170 0.000 0.000 0.233 615 I C 2.133 178.307 176.117 0.094 0.000 1.054 615 I CA 2.014 63.364 61.300 0.083 0.000 1.318 615 I CB -1.960 35.916 38.000 -0.208 0.000 1.054 615 I HN 0.027 nan 8.210 nan 0.000 0.395 616 T N 1.010 115.571 114.554 0.012 0.000 2.564 616 T HA -0.328 4.022 4.350 0.000 0.000 0.264 616 T C 1.925 176.657 174.700 0.053 0.000 1.100 616 T CA 2.563 64.661 62.100 -0.004 0.000 1.171 616 T CB -0.411 68.435 68.868 -0.036 0.000 0.863 616 T HN 0.111 nan 8.240 nan 0.000 0.430 617 K N 0.124 120.571 120.400 0.077 0.000 2.117 617 K HA -0.231 4.089 4.320 0.000 0.000 0.215 617 K C 1.926 178.584 176.600 0.098 0.000 1.053 617 K CA 2.012 58.344 56.287 0.075 0.000 0.935 617 K CB -0.885 31.666 32.500 0.086 0.000 0.719 617 K HN 0.591 nan 8.250 nan 0.000 0.460 618 Y N 0.188 120.490 120.300 0.003 0.000 2.114 618 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 618 Y C 1.750 177.646 175.900 -0.007 0.000 1.143 618 Y CA 2.110 60.207 58.100 -0.005 0.000 1.135 618 Y CB -0.311 38.139 38.460 -0.017 0.000 0.980 618 Y HN 0.062 nan 8.280 nan 0.000 0.499 619 I N 0.073 120.686 120.570 0.072 0.000 2.208 619 I HA -0.334 3.836 4.170 0.000 0.000 0.245 619 I C 2.566 178.655 176.117 -0.046 0.000 1.097 619 I CA 1.778 63.060 61.300 -0.029 0.000 1.363 619 I CB -0.837 37.198 38.000 0.058 0.000 1.051 619 I HN 0.321 nan 8.210 nan 0.000 0.413 620 M N 0.790 120.376 119.600 -0.023 0.000 2.151 620 M HA -0.311 4.169 4.480 0.000 0.000 0.256 620 M C 2.178 178.457 176.300 -0.035 0.000 1.072 620 M CA 2.552 57.838 55.300 -0.023 0.000 1.090 620 M CB -0.393 32.201 32.600 -0.010 0.000 1.294 620 M HN 0.279 nan 8.290 nan 0.000 0.415 621 A N -2.107 120.676 122.820 -0.062 0.000 2.167 621 A HA -0.088 4.232 4.320 0.000 0.000 0.214 621 A C 2.122 179.633 177.584 -0.122 0.000 1.151 621 A CA 1.149 53.141 52.037 -0.075 0.000 0.735 621 A CB -1.211 17.747 19.000 -0.069 0.000 0.802 621 A HN 0.731 nan 8.150 nan 0.000 0.467 622 C N -0.358 118.824 119.300 -0.197 0.000 2.546 622 C HA 0.377 4.837 4.460 0.000 0.000 0.275 622 C C 1.029 176.059 174.990 0.066 0.000 1.393 622 C CA 0.089 58.973 59.018 -0.223 0.000 1.703 622 C CB -1.888 25.581 27.740 -0.452 0.000 1.710 622 C HN 0.538 nan 8.230 nan 0.000 0.581 623 M N 1.309 120.935 119.600 0.043 0.000 2.999 623 M HA 0.296 4.776 4.480 0.000 0.000 0.206 623 M C -0.352 175.945 176.300 -0.005 0.000 1.111 623 M CA 0.300 55.623 55.300 0.039 0.000 0.946 623 M CB 0.286 32.889 32.600 0.005 0.000 1.330 623 M HN 0.205 nan 8.290 nan 0.000 0.533 624 S N 0.000 115.698 115.700 -0.004 0.000 2.498 624 S HA 0.000 4.470 4.470 0.000 0.000 0.327 624 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 624 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517