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 1rx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 2.590 123.230 120.570 0.117 0.000 2.412 2 I HA 0.506 4.677 4.170 0.002 0.000 0.296 2 I C -0.245 175.974 176.117 0.170 0.000 0.987 2 I CA -0.417 60.965 61.300 0.136 0.000 1.180 2 I CB 2.255 40.374 38.000 0.199 0.000 1.340 2 I HN 0.606 nan 8.210 nan 0.000 0.455 3 S N 5.891 121.683 115.700 0.153 0.000 2.566 3 S HA 0.714 5.185 4.470 0.002 0.000 0.298 3 S C -0.817 173.904 174.600 0.201 0.000 1.083 3 S CA -0.596 57.737 58.200 0.223 0.000 0.978 3 S CB 2.122 65.526 63.200 0.340 0.000 1.073 3 S HN 0.215 nan 8.310 nan 0.000 0.491 4 L N 2.030 123.397 121.223 0.240 0.000 2.342 4 L HA 0.672 5.013 4.340 0.002 0.000 0.271 4 L C -0.636 176.378 176.870 0.240 0.000 1.008 4 L CA -0.416 54.569 54.840 0.243 0.000 0.818 4 L CB 1.509 43.707 42.059 0.231 0.000 1.296 4 L HN 0.696 nan 8.230 nan 0.000 0.427 5 I N 1.968 122.688 120.570 0.251 0.000 2.499 5 I HA 0.843 5.014 4.170 0.002 0.000 0.288 5 I C -1.129 175.150 176.117 0.270 0.000 1.048 5 I CA -0.100 61.336 61.300 0.228 0.000 1.062 5 I CB 1.458 39.523 38.000 0.109 0.000 1.238 5 I HN 0.708 nan 8.210 nan 0.000 0.426 6 A N 5.325 128.211 122.820 0.110 0.000 2.609 6 A HA 0.924 5.246 4.320 0.002 0.000 0.291 6 A C -1.658 175.941 177.584 0.024 0.000 1.096 6 A CA -0.438 51.649 52.037 0.084 0.000 0.684 6 A CB 1.633 20.456 19.000 -0.295 0.000 1.282 6 A HN 0.962 nan 8.150 nan 0.000 0.412 7 A N 0.614 123.497 122.820 0.103 0.000 2.318 7 A HA 0.731 5.052 4.320 0.002 0.000 0.317 7 A C -1.328 176.247 177.584 -0.014 0.000 1.159 7 A CA -0.265 51.790 52.037 0.030 0.000 0.799 7 A CB 0.353 19.473 19.000 0.200 0.000 1.194 7 A HN 0.842 nan 8.150 nan 0.000 0.479 8 L N 1.702 122.808 121.223 -0.194 0.000 2.365 8 L HA 0.776 5.117 4.340 0.002 0.000 0.273 8 L C 0.675 177.427 176.870 -0.197 0.000 1.000 8 L CA 0.148 54.919 54.840 -0.114 0.000 0.819 8 L CB 1.707 43.682 42.059 -0.140 0.000 1.284 8 L HN 0.881 nan 8.230 nan 0.000 0.418 9 A N 2.404 125.158 122.820 -0.110 0.000 2.717 9 A HA 0.748 5.069 4.320 0.002 0.000 0.262 9 A C -0.371 177.198 177.584 -0.026 0.000 1.483 9 A CA -0.576 51.368 52.037 -0.155 0.000 0.889 9 A CB 0.254 19.222 19.000 -0.054 0.000 1.604 9 A HN 0.351 nan 8.150 nan 0.000 0.523 10 V N 1.529 121.432 119.914 -0.018 0.000 2.673 10 V HA 0.146 4.267 4.120 0.002 0.000 0.303 10 V C 0.034 176.169 176.094 0.068 0.000 1.046 10 V CA 1.526 63.839 62.300 0.021 0.000 1.126 10 V CB 0.168 32.000 31.823 0.015 0.000 0.934 10 V HN 0.914 nan 8.190 nan 0.000 0.487 11 D N 3.000 123.454 120.400 0.089 0.000 3.068 11 D HA -0.183 4.458 4.640 0.002 0.000 0.218 11 D C 0.984 177.423 176.300 0.232 0.000 1.145 11 D CA 0.998 55.088 54.000 0.150 0.000 0.896 11 D CB -0.850 40.053 40.800 0.171 0.000 1.105 11 D HN 0.861 nan 8.370 nan 0.000 0.423 12 R N -2.329 118.276 120.500 0.175 0.000 3.951 12 R HA -0.218 4.124 4.340 0.002 0.000 0.352 12 R C -0.058 176.350 176.300 0.181 0.000 1.178 12 R CA 0.881 57.114 56.100 0.222 0.000 0.949 12 R CB -1.975 28.517 30.300 0.320 0.000 1.452 12 R HN 0.216 nan 8.270 nan 0.000 0.540 13 V N 2.425 122.374 119.914 0.058 0.000 2.599 13 V HA -0.042 4.079 4.120 0.002 0.000 0.300 13 V C 1.919 178.074 176.094 0.101 0.000 1.034 13 V CA 1.224 63.461 62.300 -0.104 0.000 1.115 13 V CB 0.779 32.568 31.823 -0.057 0.000 0.934 13 V HN 0.310 nan 8.190 nan 0.000 0.485 14 I N 1.778 122.414 120.570 0.110 0.000 4.139 14 I HA 0.627 4.798 4.170 0.002 0.000 0.320 14 I C 0.807 177.034 176.117 0.183 0.000 1.290 14 I CA 0.404 61.861 61.300 0.262 0.000 1.253 14 I CB 0.664 38.875 38.000 0.353 0.000 1.122 14 I HN 0.637 nan 8.210 nan 0.000 0.421 15 G N 1.776 110.606 108.800 0.050 0.000 2.632 15 G HA2 0.567 4.528 3.960 0.002 0.000 0.292 15 G HA3 0.567 4.528 3.960 0.002 0.000 0.292 15 G C -1.840 173.017 174.900 -0.072 0.000 1.465 15 G CA -0.551 44.520 45.100 -0.048 0.000 0.824 15 G HN 0.025 nan 8.290 nan 0.000 0.509 16 M N 1.208 120.744 119.600 -0.107 0.000 2.106 16 M HA 0.588 5.069 4.480 0.002 0.000 0.288 16 M C -0.108 176.141 176.300 -0.085 0.000 0.941 16 M CA -0.440 54.810 55.300 -0.083 0.000 0.934 16 M CB 0.613 33.168 32.600 -0.075 0.000 1.551 16 M HN 0.787 nan 8.290 nan 0.000 0.437 17 E N 3.487 123.648 120.200 -0.066 0.000 2.240 17 E HA -0.340 4.011 4.350 0.002 0.000 0.194 17 E C -0.113 176.438 176.600 -0.080 0.000 1.385 17 E CA 1.014 57.374 56.400 -0.067 0.000 0.686 17 E CB -1.346 28.320 29.700 -0.057 0.000 1.125 17 E HN 1.029 nan 8.360 nan 0.000 0.359 18 N N -1.694 116.956 118.700 -0.084 0.000 2.661 18 N HA -0.341 4.400 4.740 0.002 0.000 0.249 18 N C -0.560 174.892 175.510 -0.098 0.000 1.142 18 N CA 0.705 53.708 53.050 -0.078 0.000 0.727 18 N CB -0.266 38.184 38.487 -0.061 0.000 1.099 18 N HN 0.436 nan 8.380 nan 0.000 0.558 19 A N 0.260 123.001 122.820 -0.131 0.000 2.454 19 A HA 0.697 5.018 4.320 0.002 0.000 0.302 19 A C -0.243 177.162 177.584 -0.299 0.000 1.079 19 A CA -0.532 51.393 52.037 -0.187 0.000 0.731 19 A CB 1.341 20.241 19.000 -0.168 0.000 1.299 19 A HN 0.228 nan 8.150 nan 0.000 0.413 20 M N 2.808 122.147 119.600 -0.436 0.000 2.080 20 M HA 0.231 4.712 4.480 0.002 0.000 0.350 20 M C -1.550 174.214 176.300 -0.895 0.000 1.143 20 M CA -1.714 53.058 55.300 -0.879 0.000 1.064 20 M CB 1.166 33.249 32.600 -0.861 0.000 1.429 20 M HN 0.536 nan 8.290 nan 0.000 0.418 21 P HA -0.160 nan 4.420 nan 0.000 0.215 21 P C -0.027 177.139 177.300 -0.223 0.000 1.163 21 P CA 1.366 64.241 63.100 -0.374 0.000 0.894 21 P CB -0.264 31.343 31.700 -0.155 0.000 0.791 22 W N 0.678 121.980 121.300 0.004 0.000 1.979 22 W HA 0.266 4.927 4.660 0.002 0.000 0.359 22 W C 0.047 176.579 176.519 0.021 0.000 1.354 22 W CA -0.523 56.848 57.345 0.042 0.000 1.359 22 W CB -0.886 28.583 29.460 0.015 0.000 1.248 22 W HN -0.161 nan 8.180 nan 0.000 0.641 23 N N 1.154 120.073 118.700 0.365 0.000 2.716 23 N HA 0.282 5.023 4.740 0.002 0.000 0.253 23 N C -1.954 173.655 175.510 0.165 0.000 1.170 23 N CA -0.437 52.732 53.050 0.199 0.000 0.807 23 N CB 0.090 38.630 38.487 0.089 0.000 1.183 23 N HN 0.594 nan 8.380 nan 0.000 0.524 24 L N 4.391 125.726 121.223 0.186 0.000 2.408 24 L HA 0.447 4.788 4.340 0.002 0.000 0.257 24 L C -1.468 175.384 176.870 -0.031 0.000 1.053 24 L CA -1.796 53.042 54.840 -0.005 0.000 0.922 24 L CB 1.808 43.780 42.059 -0.145 0.000 1.261 24 L HN 0.284 nan 8.230 nan 0.000 0.458 25 P HA -0.231 nan 4.420 nan 0.000 0.216 25 P C 1.496 178.797 177.300 0.001 0.000 1.150 25 P CA 1.351 64.451 63.100 0.000 0.000 0.843 25 P CB 0.373 32.075 31.700 0.003 0.000 0.787 26 A N -0.360 122.417 122.820 -0.072 0.000 1.933 26 A HA -0.237 4.084 4.320 0.002 0.000 0.218 26 A C 2.190 179.847 177.584 0.122 0.000 1.175 26 A CA 2.182 54.215 52.037 -0.007 0.000 0.628 26 A CB -1.592 17.335 19.000 -0.122 0.000 0.814 26 A HN 0.167 nan 8.150 nan 0.000 0.444 27 D N -0.157 120.243 120.400 0.001 0.000 2.117 27 D HA -0.099 4.543 4.640 0.002 0.000 0.198 27 D C 1.845 178.292 176.300 0.244 0.000 0.982 27 D CA 1.150 55.261 54.000 0.185 0.000 0.828 27 D CB -0.188 40.650 40.800 0.062 0.000 0.967 27 D HN 0.428 nan 8.370 nan 0.000 0.464 28 L N 0.037 121.346 121.223 0.144 0.000 2.083 28 L HA -0.120 4.221 4.340 0.002 0.000 0.209 28 L C 2.599 179.580 176.870 0.185 0.000 1.083 28 L CA 1.176 56.103 54.840 0.144 0.000 0.752 28 L CB -0.621 41.481 42.059 0.072 0.000 0.899 28 L HN 0.069 nan 8.230 nan 0.000 0.433 29 A N -0.290 122.615 122.820 0.142 0.000 1.930 29 A HA -0.249 4.072 4.320 0.002 0.000 0.217 29 A C 2.175 179.825 177.584 0.111 0.000 1.175 29 A CA 1.301 53.402 52.037 0.107 0.000 0.627 29 A CB -0.932 18.121 19.000 0.088 0.000 0.815 29 A HN 0.707 nan 8.150 nan 0.000 0.443 30 W N -0.267 120.982 121.300 -0.084 0.000 2.379 30 W HA -0.226 4.435 4.660 0.001 0.000 0.307 30 W C 1.843 178.298 176.519 -0.107 0.000 1.200 30 W CA 1.723 58.920 57.345 -0.246 0.000 1.297 30 W CB -0.575 28.543 29.460 -0.570 0.000 1.140 30 W HN 0.388 nan 8.180 nan 0.000 0.507 31 F N 2.339 122.284 119.950 -0.009 0.000 2.069 31 F HA -0.246 4.283 4.527 0.002 0.000 0.298 31 F C 2.726 178.399 175.800 -0.210 0.000 1.113 31 F CA 3.127 61.045 58.000 -0.137 0.000 1.214 31 F CB -0.830 38.178 39.000 0.013 0.000 0.978 31 F HN -0.198 nan 8.300 nan 0.000 0.474 32 K N 0.462 120.896 120.400 0.056 0.000 2.032 32 K HA -0.289 4.033 4.320 0.002 0.000 0.209 32 K C 2.486 178.934 176.600 -0.253 0.000 1.048 32 K CA 1.866 58.103 56.287 -0.084 0.000 0.927 32 K CB -0.443 32.081 32.500 0.041 0.000 0.712 32 K HN 0.319 nan 8.250 nan 0.000 0.441 33 R N 0.353 120.708 120.500 -0.241 0.000 2.096 33 R HA -0.094 4.247 4.340 0.002 0.000 0.235 33 R C 1.637 177.675 176.300 -0.436 0.000 1.127 33 R CA 1.742 57.668 56.100 -0.290 0.000 0.968 33 R CB -0.123 30.025 30.300 -0.252 0.000 0.861 33 R HN 0.302 nan 8.270 nan 0.000 0.440 34 N N -0.487 117.827 118.700 -0.643 0.000 2.446 34 N HA -0.070 4.671 4.740 0.002 0.000 0.179 34 N C 1.211 176.298 175.510 -0.705 0.000 1.054 34 N CA 1.621 54.199 53.050 -0.787 0.000 0.905 34 N CB 0.438 38.217 38.487 -1.181 0.000 0.973 34 N HN 0.461 nan 8.380 nan 0.000 0.448 35 T N -2.054 112.086 114.554 -0.690 0.000 3.014 35 T HA 0.145 4.496 4.350 0.002 0.000 0.250 35 T C 0.811 175.284 174.700 -0.378 0.000 1.060 35 T CA -0.394 61.347 62.100 -0.598 0.000 1.040 35 T CB -0.029 68.322 68.868 -0.862 0.000 0.971 35 T HN -0.130 nan 8.240 nan 0.000 0.497 36 L N 3.605 124.639 121.223 -0.315 0.000 2.640 36 L HA 0.119 4.460 4.340 0.002 0.000 0.280 36 L C -0.058 176.709 176.870 -0.171 0.000 1.229 36 L CA 0.982 55.700 54.840 -0.203 0.000 0.919 36 L CB -0.806 41.155 42.059 -0.164 0.000 1.168 36 L HN 0.367 nan 8.230 nan 0.000 0.496 37 D N 2.330 122.651 120.400 -0.132 0.000 2.981 37 D HA -0.202 4.440 4.640 0.002 0.000 0.223 37 D C -0.245 175.985 176.300 -0.117 0.000 1.151 37 D CA 0.927 54.862 54.000 -0.109 0.000 0.827 37 D CB -0.874 39.870 40.800 -0.092 0.000 1.101 37 D HN 0.665 nan 8.370 nan 0.000 0.426 38 K N -0.521 119.794 120.400 -0.141 0.000 2.482 38 K HA 0.584 4.906 4.320 0.002 0.000 0.257 38 K C -2.871 173.649 176.600 -0.133 0.000 0.969 38 K CA -1.843 54.362 56.287 -0.138 0.000 0.842 38 K CB 2.558 34.956 32.500 -0.170 0.000 1.359 38 K HN -0.243 nan 8.250 nan 0.000 0.441 39 P HA 0.083 nan 4.420 nan 0.000 0.275 39 P C -0.891 176.327 177.300 -0.136 0.000 1.227 39 P CA -0.581 62.450 63.100 -0.115 0.000 0.781 39 P CB 0.756 32.399 31.700 -0.096 0.000 0.906 40 V N 1.101 120.933 119.914 -0.136 0.000 2.604 40 V HA 0.617 4.738 4.120 0.002 0.000 0.305 40 V C -0.350 175.651 176.094 -0.155 0.000 1.043 40 V CA -0.846 61.372 62.300 -0.137 0.000 0.888 40 V CB 1.726 33.492 31.823 -0.095 0.000 0.995 40 V HN 0.293 nan 8.190 nan 0.000 0.429 41 I N 5.935 126.390 120.570 -0.192 0.000 2.441 41 I HA 0.724 4.895 4.170 0.002 0.000 0.295 41 I C 0.009 176.005 176.117 -0.202 0.000 0.994 41 I CA -0.520 60.637 61.300 -0.238 0.000 1.144 41 I CB 1.842 39.612 38.000 -0.384 0.000 1.314 41 I HN 0.903 nan 8.210 nan 0.000 0.445 42 M N 3.786 123.286 119.600 -0.166 0.000 2.622 42 M HA 0.735 5.217 4.480 0.002 0.000 0.276 42 M C -0.762 175.486 176.300 -0.085 0.000 1.265 42 M CA -0.707 54.524 55.300 -0.114 0.000 0.850 42 M CB 2.002 34.572 32.600 -0.051 0.000 1.720 42 M HN 0.484 nan 8.290 nan 0.000 0.465 43 G N 0.609 109.383 108.800 -0.043 0.000 2.476 43 G HA2 0.369 4.330 3.960 0.002 0.000 0.286 43 G HA3 0.369 4.330 3.960 0.002 0.000 0.286 43 G C 0.211 175.123 174.900 0.020 0.000 1.177 43 G CA -0.654 44.445 45.100 -0.001 0.000 0.870 43 G HN 1.012 nan 8.290 nan 0.000 0.528 44 R N -0.670 119.829 120.500 -0.001 0.000 2.117 44 R HA -0.163 4.178 4.340 0.002 0.000 0.243 44 R C 1.911 178.212 176.300 0.001 0.000 1.143 44 R CA 1.620 57.744 56.100 0.041 0.000 0.968 44 R CB -0.246 30.060 30.300 0.010 0.000 0.863 44 R HN 0.730 nan 8.270 nan 0.000 0.444 45 H N -1.009 118.130 119.070 0.116 0.000 2.457 45 H HA -0.030 4.527 4.556 0.002 0.000 0.294 45 H C 1.874 177.233 175.328 0.051 0.000 1.064 45 H CA 1.671 57.763 56.048 0.074 0.000 1.330 45 H CB -0.006 29.779 29.762 0.039 0.000 1.395 45 H HN 0.250 nan 8.280 nan 0.000 0.541 46 T N 1.011 115.662 114.554 0.162 0.000 2.812 46 T HA -0.144 4.207 4.350 0.002 0.000 0.264 46 T C 1.816 176.588 174.700 0.119 0.000 1.042 46 T CA 0.758 62.917 62.100 0.099 0.000 1.140 46 T CB -0.275 68.622 68.868 0.049 0.000 0.870 46 T HN 0.586 nan 8.240 nan 0.000 0.445 47 W N 2.320 123.589 121.300 -0.051 0.000 2.335 47 W HA -0.185 4.476 4.660 0.002 0.000 0.311 47 W C 1.736 178.242 176.519 -0.022 0.000 1.213 47 W CA 1.268 58.571 57.345 -0.069 0.000 1.274 47 W CB -0.127 29.258 29.460 -0.125 0.000 1.148 47 W HN 0.384 nan 8.180 nan 0.000 0.498 48 E N 0.274 120.387 120.200 -0.145 0.000 2.085 48 E HA -0.284 4.067 4.350 0.002 0.000 0.194 48 E C 2.326 178.764 176.600 -0.270 0.000 0.994 48 E CA 1.963 58.182 56.400 -0.302 0.000 0.801 48 E CB -0.627 29.035 29.700 -0.064 0.000 0.743 48 E HN 0.168 nan 8.360 nan 0.000 0.453 49 S N 0.608 116.228 115.700 -0.134 0.000 2.382 49 S HA -0.108 4.363 4.470 0.002 0.000 0.228 49 S C 1.991 176.491 174.600 -0.167 0.000 1.027 49 S CA 0.691 58.817 58.200 -0.123 0.000 0.991 49 S CB -0.185 62.974 63.200 -0.069 0.000 0.823 49 S HN 0.196 nan 8.310 nan 0.000 0.469 50 I N 0.731 121.194 120.570 -0.180 0.000 2.439 50 I HA 0.040 4.212 4.170 0.002 0.000 0.251 50 I C 2.455 178.419 176.117 -0.256 0.000 1.139 50 I CA 0.971 62.175 61.300 -0.161 0.000 1.438 50 I CB -1.150 36.823 38.000 -0.045 0.000 1.085 50 I HN 0.615 nan 8.210 nan 0.000 0.427 51 G N 1.638 110.144 108.800 -0.489 0.000 2.708 51 G HA2 -0.348 3.613 3.960 0.002 0.000 0.229 51 G HA3 -0.348 3.613 3.960 0.002 0.000 0.229 51 G C 0.513 175.136 174.900 -0.462 0.000 1.236 51 G CA 0.697 45.509 45.100 -0.480 0.000 0.749 51 G HN 0.534 nan 8.290 nan 0.000 0.515 52 R N 0.115 120.477 120.500 -0.230 0.000 2.808 52 R HA 0.733 5.075 4.340 0.002 0.000 0.272 52 R C -3.295 173.133 176.300 0.214 0.000 0.995 52 R CA -2.069 54.036 56.100 0.010 0.000 0.917 52 R CB 0.112 30.423 30.300 0.018 0.000 1.217 52 R HN 0.177 nan 8.270 nan 0.000 0.471 53 P HA 0.078 nan 4.420 nan 0.000 0.267 53 P C -0.599 176.781 177.300 0.133 0.000 1.200 53 P CA -0.158 63.092 63.100 0.250 0.000 0.772 53 P CB 0.398 32.181 31.700 0.138 0.000 0.855 54 L N 4.803 126.092 121.223 0.110 0.000 2.367 54 L HA 0.297 4.638 4.340 0.002 0.000 0.275 54 L C -1.898 174.996 176.870 0.040 0.000 1.129 54 L CA -1.898 52.992 54.840 0.083 0.000 0.839 54 L CB 0.245 42.366 42.059 0.104 0.000 1.133 54 L HN 0.218 nan 8.230 nan 0.000 0.453 55 P HA 0.179 nan 4.420 nan 0.000 0.282 55 P C 0.592 177.885 177.300 -0.011 0.000 1.249 55 P CA 0.017 63.123 63.100 0.010 0.000 0.806 55 P CB 1.368 33.075 31.700 0.012 0.000 0.984 56 G N 1.450 110.237 108.800 -0.022 0.000 2.147 56 G HA2 -0.240 3.721 3.960 0.002 0.000 0.244 56 G HA3 -0.240 3.721 3.960 0.002 0.000 0.244 56 G C 0.028 174.892 174.900 -0.059 0.000 1.005 56 G CA -0.180 44.896 45.100 -0.040 0.000 0.713 56 G HN 0.656 nan 8.290 nan 0.000 0.515 57 R N -1.073 119.394 120.500 -0.056 0.000 2.663 57 R HA 0.486 4.827 4.340 0.002 0.000 0.267 57 R C -0.393 175.862 176.300 -0.074 0.000 1.038 57 R CA -0.962 55.093 56.100 -0.076 0.000 0.886 57 R CB 1.329 31.575 30.300 -0.090 0.000 1.249 57 R HN 0.139 nan 8.270 nan 0.000 0.463 58 K N 1.928 122.276 120.400 -0.086 0.000 2.349 58 K HA 0.171 4.493 4.320 0.002 0.000 0.289 58 K C -0.816 175.712 176.600 -0.121 0.000 1.064 58 K CA -0.032 56.200 56.287 -0.093 0.000 0.947 58 K CB 0.429 32.877 32.500 -0.087 0.000 1.007 58 K HN 0.505 nan 8.250 nan 0.000 0.478 59 N N 5.737 124.348 118.700 -0.148 0.000 2.414 59 N HA 0.199 4.940 4.740 0.002 0.000 0.256 59 N C -0.806 174.519 175.510 -0.308 0.000 1.029 59 N CA -0.334 52.589 53.050 -0.212 0.000 0.948 59 N CB 0.994 39.341 38.487 -0.234 0.000 1.102 59 N HN 0.388 nan 8.380 nan 0.000 0.496 60 I N 3.930 124.326 120.570 -0.289 0.000 2.362 60 I HA 0.343 4.514 4.170 0.002 0.000 0.289 60 I C -0.281 175.605 176.117 -0.385 0.000 0.994 60 I CA -0.633 60.481 61.300 -0.309 0.000 1.158 60 I CB 1.299 39.186 38.000 -0.189 0.000 1.315 60 I HN 0.282 nan 8.210 nan 0.000 0.451 61 I N 6.941 127.173 120.570 -0.563 0.000 2.378 61 I HA 0.312 4.484 4.170 0.002 0.000 0.291 61 I C -0.474 175.463 176.117 -0.301 0.000 0.992 61 I CA -0.857 60.081 61.300 -0.603 0.000 1.154 61 I CB 1.626 38.836 38.000 -1.316 0.000 1.315 61 I HN 0.303 nan 8.210 nan 0.000 0.448 62 L N 5.934 127.086 121.223 -0.119 0.000 2.264 62 L HA 0.551 4.892 4.340 0.002 0.000 0.289 62 L C 0.083 177.002 176.870 0.082 0.000 1.044 62 L CA 0.402 55.256 54.840 0.024 0.000 0.807 62 L CB 0.844 42.948 42.059 0.074 0.000 1.192 62 L HN 0.787 nan 8.230 nan 0.000 0.425 63 S N 1.736 117.527 115.700 0.152 0.000 2.547 63 S HA 0.436 4.907 4.470 0.002 0.000 0.270 63 S C 0.614 175.287 174.600 0.121 0.000 1.150 63 S CA 0.063 58.363 58.200 0.166 0.000 0.850 63 S CB 1.271 64.649 63.200 0.296 0.000 1.118 63 S HN 0.680 nan 8.310 nan 0.000 0.461 64 S N 2.092 117.837 115.700 0.075 0.000 2.470 64 S HA 0.151 4.622 4.470 0.002 0.000 0.225 64 S C 0.515 175.129 174.600 0.022 0.000 1.006 64 S CA 0.089 58.317 58.200 0.046 0.000 0.934 64 S CB -0.439 62.782 63.200 0.034 0.000 0.778 64 S HN 0.733 nan 8.310 nan 0.000 0.517 65 Q N 2.309 122.114 119.800 0.009 0.000 2.256 65 Q HA 0.520 4.861 4.340 0.002 0.000 0.232 65 Q C -2.696 173.226 176.000 -0.129 0.000 0.965 65 Q CA -2.140 53.632 55.803 -0.053 0.000 0.908 65 Q CB -0.211 28.489 28.738 -0.064 0.000 1.209 65 Q HN 0.175 nan 8.270 nan 0.000 0.489 66 P HA 0.061 nan 4.420 nan 0.000 0.269 66 P C -0.211 176.722 177.300 -0.612 0.000 1.215 66 P CA -0.125 62.811 63.100 -0.273 0.000 0.780 66 P CB 0.378 31.960 31.700 -0.198 0.000 0.898 67 G N 0.323 108.540 108.800 -0.973 0.000 2.634 67 G HA2 0.415 4.376 3.960 0.002 0.000 0.255 67 G HA3 0.415 4.376 3.960 0.002 0.000 0.255 67 G C 0.110 174.287 174.900 -1.206 0.000 1.205 67 G CA -0.248 43.453 45.100 -2.331 0.000 0.884 67 G HN 0.579 nan 8.290 nan 0.000 0.549 68 T N -2.435 111.542 114.554 -0.963 0.000 3.487 68 T HA 0.368 4.719 4.350 0.002 0.000 0.287 68 T C -0.494 174.261 174.700 0.092 0.000 1.004 68 T CA -0.370 61.583 62.100 -0.246 0.000 0.977 68 T CB 0.304 69.093 68.868 -0.133 0.000 1.180 68 T HN 0.504 nan 8.240 nan 0.000 0.490 69 D N 0.229 120.754 120.400 0.209 0.000 2.633 69 D HA 0.137 4.778 4.640 0.002 0.000 0.198 69 D C -0.835 175.670 176.300 0.342 0.000 1.273 69 D CA -0.285 53.919 54.000 0.340 0.000 0.830 69 D CB 1.727 42.866 40.800 0.564 0.000 1.771 69 D HN -0.096 nan 8.370 nan 0.000 0.547 70 D N 2.173 122.688 120.400 0.191 0.000 2.349 70 D HA 0.044 4.685 4.640 0.002 0.000 0.224 70 D C 1.525 177.886 176.300 0.100 0.000 1.029 70 D CA 0.309 54.394 54.000 0.141 0.000 0.879 70 D CB 0.343 41.192 40.800 0.081 0.000 0.906 70 D HN 0.352 nan 8.370 nan 0.000 0.528 71 R N -0.053 120.512 120.500 0.108 0.000 2.276 71 R HA 0.053 4.394 4.340 0.002 0.000 0.203 71 R C 0.967 177.237 176.300 -0.050 0.000 1.017 71 R CA 0.232 56.363 56.100 0.053 0.000 1.010 71 R CB 0.274 30.634 30.300 0.100 0.000 0.900 71 R HN 0.098 nan 8.270 nan 0.000 0.469 72 V N -3.941 115.881 119.914 -0.153 0.000 3.126 72 V HA 0.535 4.657 4.120 0.002 0.000 0.314 72 V C -0.259 175.621 176.094 -0.358 0.000 1.138 72 V CA -1.020 61.046 62.300 -0.390 0.000 1.034 72 V CB 2.218 33.521 31.823 -0.866 0.000 1.075 72 V HN -0.166 nan 8.190 nan 0.000 0.442 73 T N 2.151 116.470 114.554 -0.392 0.000 2.767 73 T HA 0.469 4.820 4.350 0.002 0.000 0.288 73 T C -0.959 173.521 174.700 -0.366 0.000 0.963 73 T CA 0.330 62.290 62.100 -0.233 0.000 1.019 73 T CB 0.371 69.143 68.868 -0.160 0.000 0.923 73 T HN 0.679 nan 8.240 nan 0.000 0.468 74 W N 3.337 124.554 121.300 -0.138 0.000 2.417 74 W HA 0.584 5.245 4.660 0.002 0.000 0.317 74 W C -0.101 176.373 176.519 -0.075 0.000 1.121 74 W CA -0.626 56.645 57.345 -0.123 0.000 1.208 74 W CB 1.014 30.407 29.460 -0.110 0.000 1.253 74 W HN 0.526 nan 8.180 nan 0.000 0.533 75 V N -0.071 119.933 119.914 0.151 0.000 3.114 75 V HA 0.573 4.694 4.120 0.002 0.000 0.308 75 V C -0.275 175.883 176.094 0.107 0.000 1.168 75 V CA -1.592 60.766 62.300 0.096 0.000 1.015 75 V CB 2.401 34.254 31.823 0.050 0.000 1.050 75 V HN 0.656 nan 8.190 nan 0.000 0.433 76 K N 1.231 121.678 120.400 0.079 0.000 2.469 76 K HA 0.454 4.775 4.320 0.002 0.000 0.204 76 K C 0.189 176.821 176.600 0.053 0.000 1.047 76 K CA 0.492 56.821 56.287 0.070 0.000 1.072 76 K CB 1.037 33.568 32.500 0.053 0.000 0.863 76 K HN 0.975 nan 8.250 nan 0.000 0.530 77 S N -1.853 113.879 115.700 0.054 0.000 2.570 77 S HA 0.247 4.718 4.470 0.002 0.000 0.270 77 S C 0.802 175.430 174.600 0.047 0.000 1.149 77 S CA -0.867 57.354 58.200 0.036 0.000 0.837 77 S CB 1.651 64.862 63.200 0.019 0.000 1.124 77 S HN -0.193 nan 8.310 nan 0.000 0.465 78 V N 1.524 121.436 119.914 -0.003 0.000 2.295 78 V HA -0.126 3.996 4.120 0.002 0.000 0.246 78 V C 2.118 178.224 176.094 0.020 0.000 1.049 78 V CA 2.369 64.639 62.300 -0.049 0.000 1.024 78 V CB -0.763 30.861 31.823 -0.332 0.000 0.648 78 V HN 0.937 nan 8.190 nan 0.000 0.447 79 D N -0.657 119.738 120.400 -0.008 0.000 2.178 79 D HA -0.198 4.443 4.640 0.002 0.000 0.201 79 D C 2.124 178.451 176.300 0.044 0.000 0.980 79 D CA 1.409 55.419 54.000 0.017 0.000 0.842 79 D CB -0.044 40.756 40.800 0.000 0.000 0.948 79 D HN 0.617 nan 8.370 nan 0.000 0.472 80 E N 0.762 120.988 120.200 0.044 0.000 2.047 80 E HA -0.135 4.216 4.350 0.002 0.000 0.191 80 E C 2.012 178.647 176.600 0.058 0.000 0.987 80 E CA 0.937 57.364 56.400 0.044 0.000 0.799 80 E CB 0.045 29.770 29.700 0.041 0.000 0.752 80 E HN 0.128 nan 8.360 nan 0.000 0.449 81 A N 0.810 123.685 122.820 0.091 0.000 2.019 81 A HA -0.120 4.201 4.320 0.002 0.000 0.219 81 A C 2.091 179.732 177.584 0.096 0.000 1.164 81 A CA 0.974 53.067 52.037 0.094 0.000 0.644 81 A CB -0.453 18.635 19.000 0.147 0.000 0.805 81 A HN 0.331 nan 8.150 nan 0.000 0.449 82 I N -0.597 120.053 120.570 0.134 0.000 2.286 82 I HA -0.193 3.978 4.170 0.002 0.000 0.245 82 I C 2.930 179.082 176.117 0.058 0.000 1.104 82 I CA 0.887 62.257 61.300 0.117 0.000 1.397 82 I CB -0.297 37.790 38.000 0.144 0.000 1.072 82 I HN 0.334 nan 8.210 nan 0.000 0.417 83 A N 0.817 123.665 122.820 0.047 0.000 1.978 83 A HA -0.163 4.158 4.320 0.002 0.000 0.220 83 A C 2.438 180.031 177.584 0.015 0.000 1.170 83 A CA 1.758 53.811 52.037 0.027 0.000 0.636 83 A CB -0.714 18.300 19.000 0.024 0.000 0.810 83 A HN 0.437 nan 8.150 nan 0.000 0.448 84 A N -1.573 121.254 122.820 0.012 0.000 2.172 84 A HA -0.053 4.269 4.320 0.002 0.000 0.216 84 A C 1.957 179.530 177.584 -0.018 0.000 1.154 84 A CA 1.381 53.415 52.037 -0.005 0.000 0.701 84 A CB -0.954 18.038 19.000 -0.013 0.000 0.789 84 A HN 0.598 nan 8.150 nan 0.000 0.465 85 C N -1.684 117.609 119.300 -0.012 0.000 2.563 85 C HA 0.460 4.921 4.460 0.002 0.000 0.268 85 C C 1.835 176.814 174.990 -0.018 0.000 1.365 85 C CA 0.124 59.128 59.018 -0.024 0.000 1.754 85 C CB -1.513 26.215 27.740 -0.021 0.000 1.932 85 C HN 1.031 nan 8.230 nan 0.000 0.536 86 G N 1.149 109.945 108.800 -0.008 0.000 2.598 86 G HA2 -0.266 3.695 3.960 0.002 0.000 0.244 86 G HA3 -0.266 3.695 3.960 0.002 0.000 0.244 86 G C -0.420 174.477 174.900 -0.004 0.000 1.302 86 G CA 0.334 45.431 45.100 -0.007 0.000 0.903 86 G HN 0.424 nan 8.290 nan 0.000 0.575 87 D N 0.563 120.959 120.400 -0.006 0.000 2.767 87 D HA 0.446 5.087 4.640 0.002 0.000 0.241 87 D C 0.949 177.243 176.300 -0.009 0.000 1.187 87 D CA 0.361 54.358 54.000 -0.004 0.000 0.999 87 D CB -0.164 40.634 40.800 -0.003 0.000 1.042 87 D HN 0.940 nan 8.370 nan 0.000 0.510 88 V N 0.141 120.047 119.914 -0.012 0.000 2.966 88 V HA 0.599 4.720 4.120 0.002 0.000 0.317 88 V C -1.368 174.718 176.094 -0.013 0.000 1.070 88 V CA -1.359 60.929 62.300 -0.020 0.000 1.008 88 V CB 1.088 32.892 31.823 -0.032 0.000 1.070 88 V HN 0.041 nan 8.190 nan 0.000 0.457 89 P HA 0.114 nan 4.420 nan 0.000 0.220 89 P C 0.107 177.404 177.300 -0.004 0.000 1.152 89 P CA 0.881 63.975 63.100 -0.010 0.000 0.812 89 P CB 0.325 32.016 31.700 -0.015 0.000 0.792 90 E N -0.431 119.758 120.200 -0.018 0.000 2.321 90 E HA 0.406 4.757 4.350 0.002 0.000 0.281 90 E C -1.428 175.149 176.600 -0.037 0.000 0.910 90 E CA -0.657 55.736 56.400 -0.011 0.000 0.770 90 E CB 1.529 31.228 29.700 -0.002 0.000 1.225 90 E HN -0.139 nan 8.360 nan 0.000 0.417 91 I N 4.120 124.677 120.570 -0.022 0.000 2.377 91 I HA 0.326 4.497 4.170 0.002 0.000 0.293 91 I C -0.256 175.818 176.117 -0.072 0.000 0.987 91 I CA -0.864 60.404 61.300 -0.054 0.000 1.185 91 I CB 1.422 39.405 38.000 -0.029 0.000 1.341 91 I HN 0.425 nan 8.210 nan 0.000 0.455 92 M N 6.548 126.074 119.600 -0.124 0.000 2.149 92 M HA 0.387 4.868 4.480 0.002 0.000 0.342 92 M C -0.642 175.579 176.300 -0.133 0.000 1.068 92 M CA -0.765 54.456 55.300 -0.132 0.000 0.991 92 M CB 1.445 33.911 32.600 -0.224 0.000 1.596 92 M HN 0.138 nan 8.290 nan 0.000 0.439 93 V N 5.536 125.400 119.914 -0.084 0.000 2.407 93 V HA 0.329 4.450 4.120 0.002 0.000 0.278 93 V C 1.199 177.350 176.094 0.094 0.000 1.037 93 V CA -0.349 61.870 62.300 -0.135 0.000 0.900 93 V CB 1.293 32.977 31.823 -0.232 0.000 0.983 93 V HN 0.889 nan 8.190 nan 0.000 0.459 94 I N 1.965 122.558 120.570 0.038 0.000 3.904 94 I HA 0.711 4.882 4.170 0.002 0.000 0.333 94 I C 0.682 176.792 176.117 -0.011 0.000 1.361 94 I CA 0.289 61.698 61.300 0.181 0.000 1.116 94 I CB 0.007 38.157 38.000 0.249 0.000 1.028 94 I HN 0.771 nan 8.210 nan 0.000 0.398 95 G N 0.503 108.967 108.800 -0.560 0.000 2.462 95 G HA2 0.113 4.074 3.960 0.002 0.000 0.685 95 G HA3 0.113 4.074 3.960 0.002 0.000 0.685 95 G C -0.166 174.477 174.900 -0.428 0.000 1.295 95 G CA -0.590 43.880 45.100 -1.050 0.000 0.941 95 G HN 0.560 nan 8.290 nan 0.000 0.554 96 G N -0.990 107.654 108.800 -0.261 0.000 2.582 96 G HA2 0.604 4.566 3.960 0.002 0.000 0.232 96 G HA3 0.604 4.566 3.960 0.002 0.000 0.232 96 G C 1.639 176.386 174.900 -0.256 0.000 1.458 96 G CA 0.929 45.886 45.100 -0.238 0.000 1.062 96 G HN 1.915 nan 8.290 nan 0.000 0.566 97 G N -0.593 108.228 108.800 0.034 0.000 2.491 97 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 97 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 97 G C 1.785 176.752 174.900 0.111 0.000 1.180 97 G CA 1.297 46.493 45.100 0.161 0.000 0.774 97 G HN 0.575 nan 8.290 nan 0.000 0.562 98 R N -0.110 120.440 120.500 0.083 0.000 2.120 98 R HA -0.025 4.316 4.340 0.002 0.000 0.234 98 R C 2.504 178.861 176.300 0.094 0.000 1.123 98 R CA 1.455 57.608 56.100 0.088 0.000 0.975 98 R CB -0.315 30.041 30.300 0.094 0.000 0.866 98 R HN 0.284 nan 8.270 nan 0.000 0.446 99 V N 0.319 120.269 119.914 0.060 0.000 2.379 99 V HA -0.203 3.918 4.120 0.002 0.000 0.245 99 V C 1.826 178.079 176.094 0.264 0.000 1.044 99 V CA 1.440 63.825 62.300 0.141 0.000 1.036 99 V CB -0.605 31.233 31.823 0.026 0.000 0.664 99 V HN 0.302 nan 8.190 nan 0.000 0.453 100 Y N 0.555 120.942 120.300 0.145 0.000 2.181 100 Y HA -0.174 4.378 4.550 0.002 0.000 0.288 100 Y C 2.591 178.502 175.900 0.018 0.000 1.146 100 Y CA 1.246 59.391 58.100 0.074 0.000 1.164 100 Y CB -0.569 37.830 38.460 -0.102 0.000 0.982 100 Y HN 0.312 nan 8.280 nan 0.000 0.515 101 E N 0.062 120.356 120.200 0.157 0.000 2.085 101 E HA -0.273 4.078 4.350 0.002 0.000 0.194 101 E C 1.955 178.605 176.600 0.083 0.000 0.994 101 E CA 1.500 57.943 56.400 0.072 0.000 0.801 101 E CB -0.029 29.707 29.700 0.059 0.000 0.743 101 E HN 0.599 nan 8.360 nan 0.000 0.453 102 Q N -0.968 118.889 119.800 0.094 0.000 2.167 102 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 102 Q C 1.739 177.671 176.000 -0.112 0.000 0.970 102 Q CA 1.120 56.908 55.803 -0.024 0.000 0.855 102 Q CB 0.016 28.691 28.738 -0.105 0.000 0.911 102 Q HN 0.269 nan 8.270 nan 0.000 0.438 103 F N -0.363 119.641 119.950 0.090 0.000 2.569 103 F HA -0.048 4.480 4.527 0.002 0.000 0.295 103 F C 1.801 177.678 175.800 0.128 0.000 1.115 103 F CA -0.004 58.061 58.000 0.108 0.000 1.450 103 F CB -0.046 39.032 39.000 0.130 0.000 1.107 103 F HN 0.061 nan 8.300 nan 0.000 0.563 104 L N 1.948 123.325 121.223 0.257 0.000 2.010 104 L HA -0.214 4.127 4.340 0.002 0.000 0.219 104 L C -0.663 176.361 176.870 0.256 0.000 1.077 104 L CA 2.454 57.431 54.840 0.228 0.000 0.773 104 L CB -1.881 40.260 42.059 0.137 0.000 0.892 104 L HN -0.041 nan 8.230 nan 0.000 0.436 105 P HA -0.170 nan 4.420 nan 0.000 0.221 105 P C 0.923 178.298 177.300 0.124 0.000 1.145 105 P CA 1.655 64.838 63.100 0.137 0.000 0.795 105 P CB -0.118 31.624 31.700 0.070 0.000 0.775 106 K N -1.344 119.142 120.400 0.143 0.000 2.361 106 K HA 0.311 4.632 4.320 0.002 0.000 0.194 106 K C 0.956 177.670 176.600 0.189 0.000 1.032 106 K CA -0.120 56.248 56.287 0.136 0.000 1.048 106 K CB 0.275 32.851 32.500 0.128 0.000 0.842 106 K HN 0.040 nan 8.250 nan 0.000 0.526 107 A N 1.435 124.417 122.820 0.269 0.000 2.407 107 A HA 0.083 4.404 4.320 0.002 0.000 0.248 107 A C 0.719 178.492 177.584 0.315 0.000 1.082 107 A CA -0.134 52.093 52.037 0.317 0.000 0.785 107 A CB 0.501 19.727 19.000 0.377 0.000 1.020 107 A HN 0.095 nan 8.150 nan 0.000 0.489 108 Q N 0.088 120.047 119.800 0.265 0.000 2.280 108 Q HA 0.202 4.543 4.340 0.002 0.000 0.228 108 Q C -0.346 175.852 176.000 0.330 0.000 0.857 108 Q CA 0.725 56.636 55.803 0.180 0.000 0.939 108 Q CB 0.738 29.529 28.738 0.089 0.000 1.114 108 Q HN 0.703 nan 8.270 nan 0.000 0.514 109 K N 0.579 121.203 120.400 0.375 0.000 2.527 109 K HA 0.560 4.881 4.320 0.002 0.000 0.260 109 K C -1.321 175.349 176.600 0.117 0.000 0.937 109 K CA -0.474 55.961 56.287 0.246 0.000 0.826 109 K CB 2.180 34.714 32.500 0.056 0.000 1.359 109 K HN -0.077 nan 8.250 nan 0.000 0.434 110 L N 2.658 123.823 121.223 -0.096 0.000 2.381 110 L HA 0.477 4.818 4.340 0.002 0.000 0.274 110 L C -1.301 175.485 176.870 -0.140 0.000 0.988 110 L CA -1.001 53.734 54.840 -0.175 0.000 0.824 110 L CB 1.218 42.966 42.059 -0.519 0.000 1.263 110 L HN 0.526 nan 8.230 nan 0.000 0.410 111 Y N 4.120 124.415 120.300 -0.009 0.000 2.402 111 Y HA 0.573 5.124 4.550 0.002 0.000 0.332 111 Y C -0.200 175.767 175.900 0.111 0.000 0.960 111 Y CA -0.385 57.807 58.100 0.153 0.000 1.228 111 Y CB 1.186 39.728 38.460 0.137 0.000 1.120 111 Y HN 0.334 nan 8.280 nan 0.000 0.491 112 L N 2.774 124.081 121.223 0.140 0.000 2.346 112 L HA 0.660 5.002 4.340 0.002 0.000 0.274 112 L C -0.243 176.549 176.870 -0.131 0.000 1.007 112 L CA -0.845 53.911 54.840 -0.140 0.000 0.818 112 L CB 2.194 43.939 42.059 -0.523 0.000 1.284 112 L HN 0.383 nan 8.230 nan 0.000 0.424 113 T N 0.895 115.342 114.554 -0.177 0.000 2.788 113 T HA 0.357 4.708 4.350 0.002 0.000 0.296 113 T C -0.496 174.007 174.700 -0.327 0.000 1.009 113 T CA -0.481 61.519 62.100 -0.165 0.000 0.949 113 T CB 0.094 68.945 68.868 -0.029 0.000 0.946 113 T HN 0.314 nan 8.240 nan 0.000 0.453 114 H N 3.688 122.668 119.070 -0.150 0.000 2.594 114 H HA 0.392 4.949 4.556 0.002 0.000 0.304 114 H C -0.018 175.196 175.328 -0.189 0.000 1.068 114 H CA -0.368 55.585 56.048 -0.158 0.000 1.308 114 H CB 1.035 30.737 29.762 -0.100 0.000 1.409 114 H HN 0.481 nan 8.280 nan 0.000 0.460 115 I N 3.010 123.462 120.570 -0.197 0.000 2.359 115 I HA 0.036 4.207 4.170 0.002 0.000 0.294 115 I C 0.168 176.157 176.117 -0.213 0.000 0.987 115 I CA -0.677 60.447 61.300 -0.293 0.000 1.225 115 I CB 1.435 39.006 38.000 -0.714 0.000 1.366 115 I HN 0.388 nan 8.210 nan 0.000 0.466 116 D N 7.189 127.527 120.400 -0.104 0.000 2.551 116 D HA 0.424 5.066 4.640 0.002 0.000 0.223 116 D C -0.118 176.115 176.300 -0.111 0.000 1.144 116 D CA 0.312 54.288 54.000 -0.039 0.000 1.025 116 D CB 0.661 41.505 40.800 0.074 0.000 1.085 116 D HN 0.600 nan 8.370 nan 0.000 0.506 117 A N 1.411 124.086 122.820 -0.242 0.000 2.549 117 A HA 0.440 4.762 4.320 0.002 0.000 0.297 117 A C -0.691 176.831 177.584 -0.104 0.000 1.061 117 A CA -0.799 51.051 52.037 -0.311 0.000 0.690 117 A CB 2.108 20.626 19.000 -0.804 0.000 1.287 117 A HN 0.186 nan 8.150 nan 0.000 0.402 118 E N 1.123 121.316 120.200 -0.012 0.000 2.113 118 E HA 0.557 4.908 4.350 0.002 0.000 0.273 118 E C -0.969 175.669 176.600 0.063 0.000 0.924 118 E CA -0.475 55.945 56.400 0.033 0.000 0.764 118 E CB 1.295 31.021 29.700 0.044 0.000 1.104 118 E HN 1.008 nan 8.360 nan 0.000 0.406 119 V N 1.041 121.000 119.914 0.076 0.000 3.114 119 V HA 0.568 4.689 4.120 0.002 0.000 0.308 119 V C -0.828 175.304 176.094 0.063 0.000 1.168 119 V CA -0.990 61.360 62.300 0.084 0.000 1.015 119 V CB 1.972 33.871 31.823 0.127 0.000 1.050 119 V HN 0.623 nan 8.190 nan 0.000 0.433 120 E N 0.840 121.067 120.200 0.045 0.000 2.191 120 E HA 0.737 5.088 4.350 0.002 0.000 0.278 120 E C -0.259 176.348 176.600 0.011 0.000 0.972 120 E CA 0.117 56.539 56.400 0.038 0.000 0.804 120 E CB 1.757 31.482 29.700 0.042 0.000 1.110 120 E HN 1.250 nan 8.360 nan 0.000 0.394 121 G N 1.928 110.724 108.800 -0.007 0.000 2.725 121 G HA2 0.300 4.262 3.960 0.002 0.000 0.288 121 G HA3 0.300 4.262 3.960 0.002 0.000 0.288 121 G C -0.507 174.382 174.900 -0.018 0.000 1.399 121 G CA -0.601 44.472 45.100 -0.045 0.000 0.859 121 G HN 0.519 nan 8.290 nan 0.000 0.479 122 D N -1.410 118.982 120.400 -0.014 0.000 2.407 122 D HA 0.200 4.841 4.640 0.002 0.000 0.208 122 D C 0.648 177.008 176.300 0.099 0.000 1.083 122 D CA 0.178 54.210 54.000 0.053 0.000 0.844 122 D CB 0.656 41.470 40.800 0.023 0.000 0.967 122 D HN 0.311 nan 8.370 nan 0.000 0.506 123 T N -0.449 114.102 114.554 -0.005 0.000 2.912 123 T HA 0.420 4.771 4.350 0.002 0.000 0.299 123 T C -0.906 173.708 174.700 -0.143 0.000 1.052 123 T CA -0.755 61.392 62.100 0.078 0.000 0.996 123 T CB 2.097 71.014 68.868 0.082 0.000 1.070 123 T HN 0.061 nan 8.240 nan 0.000 0.465 124 H N 0.508 119.673 119.070 0.158 0.000 2.690 124 H HA 0.419 4.976 4.556 0.002 0.000 0.368 124 H C -0.884 174.590 175.328 0.244 0.000 1.150 124 H CA -0.705 55.462 56.048 0.199 0.000 1.174 124 H CB 2.011 31.860 29.762 0.146 0.000 1.684 124 H HN 0.508 nan 8.280 nan 0.000 0.538 125 F N 3.575 123.675 119.950 0.250 0.000 2.496 125 F HA 0.144 4.672 4.527 0.002 0.000 0.344 125 F C -1.888 174.036 175.800 0.206 0.000 1.155 125 F CA -1.609 56.506 58.000 0.192 0.000 1.302 125 F CB 0.525 39.578 39.000 0.088 0.000 1.159 125 F HN 0.313 nan 8.300 nan 0.000 0.595 126 P HA -0.012 nan 4.420 nan 0.000 0.269 126 P C -1.221 176.140 177.300 0.101 0.000 1.209 126 P CA -0.045 62.982 63.100 -0.122 0.000 0.776 126 P CB 0.436 32.014 31.700 -0.203 0.000 0.876 127 D N 2.171 122.634 120.400 0.104 0.000 2.359 127 D HA 0.080 4.721 4.640 0.002 0.000 0.250 127 D C -0.425 175.936 176.300 0.103 0.000 1.264 127 D CA -0.068 53.980 54.000 0.081 0.000 0.911 127 D CB -0.604 40.213 40.800 0.027 0.000 1.056 127 D HN 0.206 nan 8.370 nan 0.000 0.499 128 Y N 1.024 121.396 120.300 0.119 0.000 2.354 128 Y HA 0.511 5.062 4.550 0.002 0.000 0.322 128 Y C 0.356 176.369 175.900 0.187 0.000 1.253 128 Y CA -1.569 56.621 58.100 0.150 0.000 1.272 128 Y CB 0.442 38.968 38.460 0.110 0.000 1.255 128 Y HN 0.086 nan 8.280 nan 0.000 0.500 129 E N 4.649 125.080 120.200 0.384 0.000 2.159 129 E HA 0.156 4.507 4.350 0.002 0.000 0.272 129 E C -1.977 174.880 176.600 0.428 0.000 1.138 129 E CA -2.803 53.766 56.400 0.281 0.000 0.915 129 E CB 0.601 30.438 29.700 0.228 0.000 1.028 129 E HN 0.487 nan 8.360 nan 0.000 0.423 130 P HA -0.100 nan 4.420 nan 0.000 0.222 130 P C 0.054 177.539 177.300 0.309 0.000 1.147 130 P CA 0.747 64.036 63.100 0.315 0.000 0.790 130 P CB 0.429 32.200 31.700 0.118 0.000 0.780 131 D N -0.173 120.354 120.400 0.210 0.000 2.269 131 D HA -0.092 4.549 4.640 0.002 0.000 0.208 131 D C 1.166 177.539 176.300 0.123 0.000 0.963 131 D CA 0.903 54.988 54.000 0.141 0.000 0.864 131 D CB -0.525 40.324 40.800 0.082 0.000 0.936 131 D HN 0.134 nan 8.370 nan 0.000 0.505 132 D N -1.054 119.440 120.400 0.156 0.000 2.349 132 D HA 0.008 4.650 4.640 0.002 0.000 0.224 132 D C -0.171 175.923 176.300 -0.343 0.000 1.029 132 D CA 0.227 54.162 54.000 -0.108 0.000 0.879 132 D CB 0.111 40.784 40.800 -0.211 0.000 0.906 132 D HN 0.265 nan 8.370 nan 0.000 0.528 133 W N 0.883 122.253 121.300 0.117 0.000 2.819 133 W HA 0.361 5.022 4.660 0.002 0.000 0.337 133 W C 0.108 176.677 176.519 0.084 0.000 1.077 133 W CA -0.972 56.431 57.345 0.095 0.000 1.226 133 W CB 1.441 30.974 29.460 0.122 0.000 1.419 133 W HN -0.360 nan 8.180 nan 0.000 0.502 134 E N 1.422 121.787 120.200 0.276 0.000 2.166 134 E HA 0.334 4.685 4.350 0.002 0.000 0.275 134 E C -0.685 176.031 176.600 0.192 0.000 0.941 134 E CA -0.455 56.055 56.400 0.184 0.000 0.784 134 E CB 1.523 31.289 29.700 0.109 0.000 1.115 134 E HN 0.250 nan 8.360 nan 0.000 0.399 135 S N 3.711 119.505 115.700 0.157 0.000 2.405 135 S HA 0.092 4.563 4.470 0.002 0.000 0.291 135 S C 0.810 175.484 174.600 0.123 0.000 1.137 135 S CA -0.489 57.794 58.200 0.139 0.000 1.061 135 S CB 0.309 63.572 63.200 0.104 0.000 1.001 135 S HN 0.501 nan 8.310 nan 0.000 0.507 136 V N 3.681 123.687 119.914 0.153 0.000 3.590 136 V HA 0.545 4.666 4.120 0.002 0.000 0.265 136 V C -0.059 176.197 176.094 0.269 0.000 1.239 136 V CA 0.046 62.446 62.300 0.167 0.000 1.117 136 V CB -0.838 31.069 31.823 0.140 0.000 0.818 136 V HN 0.722 nan 8.190 nan 0.000 0.451 137 F N 0.245 120.244 119.950 0.081 0.000 2.639 137 F HA 0.692 5.220 4.527 0.001 0.000 0.320 137 F C -0.995 174.875 175.800 0.117 0.000 1.128 137 F CA -0.032 58.031 58.000 0.105 0.000 1.037 137 F CB 1.562 40.645 39.000 0.138 0.000 1.288 137 F HN -0.066 nan 8.300 nan 0.000 0.463 138 S N 4.959 120.150 115.700 -0.850 0.000 2.603 138 S HA 0.475 4.946 4.470 0.002 0.000 0.274 138 S C -1.991 172.213 174.600 -0.660 0.000 1.168 138 S CA -0.397 57.469 58.200 -0.556 0.000 0.963 138 S CB 1.349 64.422 63.200 -0.211 0.000 1.078 138 S HN 0.916 nan 8.310 nan 0.000 0.477 139 E N 5.172 125.112 120.200 -0.434 0.000 2.283 139 E HA 0.367 4.718 4.350 0.002 0.000 0.258 139 E C -1.562 174.880 176.600 -0.263 0.000 0.893 139 E CA -0.684 55.545 56.400 -0.284 0.000 0.798 139 E CB 0.844 30.474 29.700 -0.117 0.000 1.242 139 E HN 0.506 nan 8.360 nan 0.000 0.414 140 F N 4.691 124.353 119.950 -0.481 0.000 2.382 140 F HA 0.397 4.924 4.527 0.002 0.000 0.331 140 F C -0.630 174.647 175.800 -0.872 0.000 1.121 140 F CA 0.073 57.755 58.000 -0.529 0.000 1.183 140 F CB 0.750 39.532 39.000 -0.365 0.000 1.207 140 F HN 0.487 nan 8.300 nan 0.000 0.555 141 H N 3.592 121.630 119.070 -1.721 0.000 2.856 141 H HA 0.208 4.765 4.556 0.002 0.000 0.355 141 H C -1.087 173.306 175.328 -1.557 0.000 1.079 141 H CA -0.933 54.243 56.048 -1.454 0.000 1.240 141 H CB 1.686 30.581 29.762 -1.446 0.000 1.701 141 H HN 0.551 nan 8.280 nan 0.000 0.527 142 D N 1.075 121.020 120.400 -0.757 0.000 2.344 142 D HA 0.293 4.934 4.640 0.002 0.000 0.244 142 D C 0.509 176.685 176.300 -0.208 0.000 1.134 142 D CA -0.281 53.475 54.000 -0.406 0.000 0.930 142 D CB 1.563 42.278 40.800 -0.143 0.000 1.175 142 D HN 0.610 nan 8.370 nan 0.000 0.437 143 A N 1.424 124.193 122.820 -0.086 0.000 2.429 143 A HA 0.326 4.647 4.320 0.002 0.000 0.242 143 A C 0.110 177.694 177.584 -0.001 0.000 1.088 143 A CA 0.071 52.108 52.037 0.001 0.000 0.784 143 A CB 0.249 19.244 19.000 -0.009 0.000 1.038 143 A HN 0.680 nan 8.150 nan 0.000 0.501 144 D N -2.147 118.266 120.400 0.021 0.000 2.752 144 D HA 0.506 5.147 4.640 0.002 0.000 0.313 144 D C 0.410 176.715 176.300 0.009 0.000 1.225 144 D CA 0.038 54.048 54.000 0.016 0.000 0.976 144 D CB 0.702 41.520 40.800 0.031 0.000 1.443 144 D HN 0.518 nan 8.370 nan 0.000 0.515 145 A N -0.856 121.969 122.820 0.009 0.000 2.125 145 A HA -0.153 4.168 4.320 0.002 0.000 0.219 145 A C 1.623 179.210 177.584 0.004 0.000 1.156 145 A CA 1.415 53.454 52.037 0.003 0.000 0.671 145 A CB -0.621 18.383 19.000 0.006 0.000 0.794 145 A HN 0.487 nan 8.150 nan 0.000 0.459 146 Q N -0.485 119.322 119.800 0.012 0.000 2.373 146 Q HA 0.080 4.421 4.340 0.002 0.000 0.210 146 Q C -0.387 175.616 176.000 0.005 0.000 0.913 146 Q CA 0.246 56.055 55.803 0.010 0.000 0.911 146 Q CB 0.140 28.887 28.738 0.015 0.000 1.040 146 Q HN 0.584 nan 8.270 nan 0.000 0.521 147 N N 1.355 120.061 118.700 0.011 0.000 2.511 147 N HA 0.093 4.834 4.740 0.002 0.000 0.249 147 N C 0.329 175.840 175.510 0.002 0.000 0.971 147 N CA 0.056 53.110 53.050 0.008 0.000 0.938 147 N CB 1.772 40.284 38.487 0.042 0.000 1.131 147 N HN 0.062 nan 8.380 nan 0.000 0.505 148 S N 0.365 116.040 115.700 -0.041 0.000 2.474 148 S HA -0.038 4.433 4.470 0.002 0.000 0.235 148 S C 0.587 174.972 174.600 -0.358 0.000 0.997 148 S CA 0.804 58.895 58.200 -0.182 0.000 0.949 148 S CB -0.089 62.976 63.200 -0.225 0.000 0.766 148 S HN 0.561 nan 8.310 nan 0.000 0.517 149 H N 0.672 119.763 119.070 0.035 0.000 2.907 149 H HA 0.537 5.094 4.556 0.002 0.000 0.361 149 H C -0.427 174.946 175.328 0.075 0.000 1.194 149 H CA -0.585 55.484 56.048 0.034 0.000 1.152 149 H CB 1.787 31.546 29.762 -0.004 0.000 1.867 149 H HN 0.278 nan 8.280 nan 0.000 0.561 150 S N 0.766 116.573 115.700 0.178 0.000 2.632 150 S HA 0.568 5.039 4.470 0.002 0.000 0.271 150 S C -0.748 173.881 174.600 0.049 0.000 1.260 150 S CA -0.609 57.589 58.200 -0.003 0.000 1.010 150 S CB 0.812 63.992 63.200 -0.032 0.000 0.965 150 S HN 0.594 nan 8.310 nan 0.000 0.534 151 Y N -2.561 117.560 120.300 -0.299 0.000 2.670 151 Y HA 0.775 5.326 4.550 0.002 0.000 0.334 151 Y C -1.015 174.675 175.900 -0.350 0.000 1.185 151 Y CA -1.778 56.137 58.100 -0.308 0.000 1.053 151 Y CB 0.686 38.875 38.460 -0.451 0.000 1.298 151 Y HN 0.893 nan 8.280 nan 0.000 0.459 152 C N 2.419 121.585 119.300 -0.223 0.000 2.535 152 C HA 0.774 5.235 4.460 0.002 0.000 0.319 152 C C -1.457 173.377 174.990 -0.259 0.000 1.171 152 C CA -0.793 58.093 59.018 -0.219 0.000 1.394 152 C CB -0.426 27.350 27.740 0.060 0.000 1.990 152 C HN 0.629 nan 8.230 nan 0.000 0.466 153 F N 3.725 123.626 119.950 -0.083 0.000 2.394 153 F HA 0.625 5.153 4.527 0.002 0.000 0.340 153 F C 0.466 176.226 175.800 -0.066 0.000 1.105 153 F CA -0.044 57.760 58.000 -0.326 0.000 1.124 153 F CB 0.930 39.423 39.000 -0.844 0.000 1.145 153 F HN 0.609 nan 8.300 nan 0.000 0.505 154 E N 3.328 123.679 120.200 0.253 0.000 2.331 154 E HA 0.615 4.966 4.350 0.002 0.000 0.275 154 E C -1.714 175.103 176.600 0.361 0.000 0.895 154 E CA -0.569 56.018 56.400 0.312 0.000 0.753 154 E CB 1.972 31.832 29.700 0.267 0.000 1.216 154 E HN 0.574 nan 8.360 nan 0.000 0.434 155 I N 4.833 125.627 120.570 0.372 0.000 2.436 155 I HA 0.379 4.550 4.170 0.002 0.000 0.289 155 I C -0.668 175.513 176.117 0.106 0.000 1.010 155 I CA -0.789 60.605 61.300 0.156 0.000 1.098 155 I CB 1.311 39.365 38.000 0.091 0.000 1.266 155 I HN 0.347 nan 8.210 nan 0.000 0.434 156 L N 5.554 126.791 121.223 0.023 0.000 2.354 156 L HA 0.635 4.976 4.340 0.002 0.000 0.269 156 L C -0.603 176.412 176.870 0.241 0.000 1.005 156 L CA -0.756 54.166 54.840 0.137 0.000 0.819 156 L CB 2.181 44.292 42.059 0.088 0.000 1.311 156 L HN 0.584 nan 8.230 nan 0.000 0.423 157 E N 1.375 121.776 120.200 0.334 0.000 2.272 157 E HA 0.351 4.702 4.350 0.002 0.000 0.269 157 E C -1.018 175.686 176.600 0.174 0.000 0.877 157 E CA -0.940 55.626 56.400 0.277 0.000 0.755 157 E CB 3.163 32.928 29.700 0.109 0.000 1.192 157 E HN 0.384 nan 8.360 nan 0.000 0.422 158 R N 3.020 123.420 120.500 -0.168 0.000 2.484 158 R HA 0.071 4.412 4.340 0.002 0.000 0.293 158 R C 0.273 176.374 176.300 -0.332 0.000 1.023 158 R CA 0.107 55.772 56.100 -0.726 0.000 1.037 158 R CB 0.387 30.168 30.300 -0.866 0.000 0.951 158 R HN 0.465 nan 8.270 nan 0.000 0.418 159 R N 0.000 120.317 120.500 -0.305 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.008 56.100 -0.153 0.000 0.921 159 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535