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 1rx5_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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 3.007 123.639 120.570 0.103 0.000 2.395 2 I HA 0.423 4.595 4.170 0.002 0.000 0.289 2 I C 0.005 176.215 176.117 0.156 0.000 1.023 2 I CA -0.167 61.208 61.300 0.125 0.000 1.350 2 I CB 1.734 39.844 38.000 0.183 0.000 1.409 2 I HN 0.586 nan 8.210 nan 0.000 0.507 3 S N 5.949 121.730 115.700 0.135 0.000 2.548 3 S HA 0.703 5.174 4.470 0.002 0.000 0.286 3 S C -0.781 173.932 174.600 0.188 0.000 1.098 3 S CA -0.543 57.781 58.200 0.207 0.000 0.930 3 S CB 2.013 65.382 63.200 0.283 0.000 1.070 3 S HN 0.238 nan 8.310 nan 0.000 0.480 4 L N 2.517 123.896 121.223 0.261 0.000 2.342 4 L HA 0.702 5.043 4.340 0.002 0.000 0.271 4 L C -0.646 176.406 176.870 0.304 0.000 1.008 4 L CA -0.345 54.669 54.840 0.291 0.000 0.818 4 L CB 1.612 43.868 42.059 0.330 0.000 1.296 4 L HN 0.675 nan 8.230 nan 0.000 0.427 5 I N 2.042 122.809 120.570 0.328 0.000 2.610 5 I HA 0.834 5.005 4.170 0.002 0.000 0.289 5 I C -1.302 174.993 176.117 0.296 0.000 1.163 5 I CA -0.056 61.400 61.300 0.260 0.000 1.044 5 I CB 1.502 39.575 38.000 0.121 0.000 1.251 5 I HN 0.730 nan 8.210 nan 0.000 0.424 6 A N 5.119 128.012 122.820 0.122 0.000 2.581 6 A HA 0.923 5.245 4.320 0.002 0.000 0.290 6 A C -1.807 175.769 177.584 -0.013 0.000 1.119 6 A CA -0.329 51.753 52.037 0.074 0.000 0.670 6 A CB 1.480 20.325 19.000 -0.258 0.000 1.280 6 A HN 1.041 nan 8.150 nan 0.000 0.425 7 A N 0.344 123.177 122.820 0.022 0.000 2.304 7 A HA 0.718 5.039 4.320 0.002 0.000 0.314 7 A C -1.256 176.289 177.584 -0.065 0.000 1.187 7 A CA -0.234 51.771 52.037 -0.053 0.000 0.810 7 A CB 0.121 19.145 19.000 0.041 0.000 1.183 7 A HN 0.883 nan 8.150 nan 0.000 0.487 8 L N 1.757 122.865 121.223 -0.191 0.000 2.362 8 L HA 0.795 5.136 4.340 0.002 0.000 0.271 8 L C 0.684 177.503 176.870 -0.085 0.000 1.002 8 L CA -0.022 54.769 54.840 -0.082 0.000 0.818 8 L CB 1.800 43.815 42.059 -0.074 0.000 1.298 8 L HN 0.815 nan 8.230 nan 0.000 0.420 9 A N 1.825 124.666 122.820 0.034 0.000 2.517 9 A HA 0.768 5.090 4.320 0.002 0.000 0.280 9 A C -0.261 177.373 177.584 0.083 0.000 1.353 9 A CA -0.645 51.428 52.037 0.059 0.000 0.907 9 A CB 0.326 19.443 19.000 0.195 0.000 1.495 9 A HN 0.396 nan 8.150 nan 0.000 0.506 10 V N 1.467 121.434 119.914 0.088 0.000 2.694 10 V HA 0.102 4.223 4.120 0.002 0.000 0.306 10 V C -0.142 176.020 176.094 0.114 0.000 1.054 10 V CA 1.056 63.410 62.300 0.089 0.000 1.161 10 V CB -0.234 31.636 31.823 0.079 0.000 0.916 10 V HN 0.884 nan 8.190 nan 0.000 0.490 11 D N 3.358 123.827 120.400 0.116 0.000 2.716 11 D HA -0.192 4.449 4.640 0.002 0.000 0.239 11 D C 0.991 177.437 176.300 0.242 0.000 1.125 11 D CA 0.987 55.082 54.000 0.158 0.000 0.681 11 D CB -0.828 40.075 40.800 0.173 0.000 1.070 11 D HN 0.875 nan 8.370 nan 0.000 0.432 12 R N -2.976 117.655 120.500 0.218 0.000 3.932 12 R HA -0.241 4.100 4.340 0.002 0.000 0.318 12 R C 0.144 176.596 176.300 0.253 0.000 1.219 12 R CA 0.932 57.200 56.100 0.280 0.000 0.889 12 R CB -1.744 28.762 30.300 0.342 0.000 1.309 12 R HN 0.262 nan 8.270 nan 0.000 0.537 13 V N 2.497 122.486 119.914 0.125 0.000 2.614 13 V HA 0.322 4.443 4.120 0.002 0.000 0.291 13 V C 0.804 176.932 176.094 0.058 0.000 1.049 13 V CA 0.268 62.529 62.300 -0.066 0.000 1.038 13 V CB 1.134 32.916 31.823 -0.069 0.000 0.980 13 V HN 0.238 nan 8.190 nan 0.000 0.481 14 I N 1.951 122.544 120.570 0.039 0.000 2.730 14 I HA 1.059 5.230 4.170 0.002 0.000 0.298 14 I C -0.096 176.066 176.117 0.075 0.000 1.089 14 I CA -0.544 60.839 61.300 0.137 0.000 1.041 14 I CB 2.478 40.614 38.000 0.226 0.000 1.235 14 I HN 0.693 nan 8.210 nan 0.000 0.423 15 G N 4.253 113.095 108.800 0.069 0.000 2.559 15 G HA2 0.473 4.434 3.960 0.002 0.000 0.291 15 G HA3 0.473 4.434 3.960 0.002 0.000 0.291 15 G C -1.093 173.770 174.900 -0.061 0.000 1.424 15 G CA -0.962 44.127 45.100 -0.019 0.000 0.786 15 G HN 0.423 nan 8.290 nan 0.000 0.485 16 M N 0.795 120.346 119.600 -0.080 0.000 2.207 16 M HA 0.171 4.652 4.480 0.002 0.000 0.311 16 M C 1.937 178.126 176.300 -0.184 0.000 1.127 16 M CA -0.247 54.993 55.300 -0.100 0.000 1.181 16 M CB 0.686 33.245 32.600 -0.069 0.000 1.409 16 M HN 0.942 nan 8.290 nan 0.000 0.461 17 E N 1.570 121.671 120.200 -0.165 0.000 2.055 17 E HA -0.289 4.062 4.350 0.002 0.000 0.209 17 E C 0.904 177.363 176.600 -0.235 0.000 1.036 17 E CA 2.257 58.535 56.400 -0.203 0.000 0.849 17 E CB -0.391 29.222 29.700 -0.146 0.000 0.767 17 E HN 0.636 nan 8.360 nan 0.000 0.461 18 N N 0.628 119.225 118.700 -0.171 0.000 2.459 18 N HA 0.015 4.757 4.740 0.002 0.000 0.181 18 N C 1.571 176.980 175.510 -0.169 0.000 1.046 18 N CA 1.130 54.087 53.050 -0.155 0.000 0.904 18 N CB -0.073 38.348 38.487 -0.109 0.000 0.964 18 N HN 0.407 nan 8.380 nan 0.000 0.444 19 A N 0.934 123.642 122.820 -0.186 0.000 1.968 19 A HA 0.041 4.362 4.320 0.002 0.000 0.217 19 A C 0.924 178.346 177.584 -0.269 0.000 1.169 19 A CA 0.541 52.471 52.037 -0.179 0.000 0.638 19 A CB -0.118 18.794 19.000 -0.147 0.000 0.812 19 A HN 0.067 nan 8.150 nan 0.000 0.446 20 M N 0.481 119.824 119.600 -0.428 0.000 2.219 20 M HA 0.208 4.689 4.480 0.002 0.000 0.353 20 M C -1.951 173.996 176.300 -0.589 0.000 1.304 20 M CA -2.609 52.234 55.300 -0.762 0.000 1.115 20 M CB -0.402 31.263 32.600 -1.559 0.000 1.664 20 M HN 0.028 nan 8.290 nan 0.000 0.459 21 P HA 0.067 nan 4.420 nan 0.000 0.257 21 P C -0.362 176.886 177.300 -0.087 0.000 1.241 21 P CA 0.439 63.409 63.100 -0.215 0.000 0.816 21 P CB 0.055 31.708 31.700 -0.078 0.000 1.150 22 W N 0.973 122.206 121.300 -0.111 0.000 2.225 22 W HA 0.651 5.313 4.660 0.002 0.000 0.377 22 W C -0.666 175.845 176.519 -0.015 0.000 1.418 22 W CA -1.058 56.227 57.345 -0.099 0.000 1.562 22 W CB -0.527 28.721 29.460 -0.353 0.000 1.297 22 W HN -0.261 nan 8.180 nan 0.000 0.686 23 N N 0.686 119.663 118.700 0.462 0.000 2.664 23 N HA 0.339 5.080 4.740 0.002 0.000 0.268 23 N C -2.246 173.387 175.510 0.205 0.000 1.222 23 N CA -0.394 52.816 53.050 0.267 0.000 0.805 23 N CB 0.422 38.992 38.487 0.139 0.000 1.399 23 N HN 0.589 nan 8.380 nan 0.000 0.547 24 L N 4.444 125.772 121.223 0.176 0.000 2.442 24 L HA 0.524 4.865 4.340 0.002 0.000 0.261 24 L C -1.642 175.197 176.870 -0.051 0.000 1.000 24 L CA -1.493 53.317 54.840 -0.051 0.000 0.882 24 L CB 1.983 43.854 42.059 -0.314 0.000 1.207 24 L HN 0.315 nan 8.230 nan 0.000 0.443 25 P HA -0.143 nan 4.420 nan 0.000 0.218 25 P C 1.486 178.784 177.300 -0.003 0.000 1.149 25 P CA 1.087 64.187 63.100 -0.000 0.000 0.817 25 P CB 0.434 32.139 31.700 0.009 0.000 0.785 26 A N 0.362 123.144 122.820 -0.064 0.000 1.933 26 A HA -0.229 4.092 4.320 0.002 0.000 0.218 26 A C 2.212 179.855 177.584 0.097 0.000 1.175 26 A CA 2.127 54.162 52.037 -0.004 0.000 0.628 26 A CB -1.570 17.411 19.000 -0.032 0.000 0.814 26 A HN 0.146 nan 8.150 nan 0.000 0.444 27 D N -0.005 120.374 120.400 -0.035 0.000 2.123 27 D HA -0.132 4.509 4.640 0.002 0.000 0.196 27 D C 1.756 178.223 176.300 0.277 0.000 0.992 27 D CA 1.306 55.401 54.000 0.159 0.000 0.833 27 D CB -0.240 40.531 40.800 -0.049 0.000 0.954 27 D HN 0.434 nan 8.370 nan 0.000 0.455 28 L N -0.155 121.159 121.223 0.152 0.000 2.141 28 L HA -0.036 4.305 4.340 0.002 0.000 0.209 28 L C 2.576 179.571 176.870 0.208 0.000 1.094 28 L CA 0.975 55.907 54.840 0.153 0.000 0.763 28 L CB -0.438 41.654 42.059 0.056 0.000 0.908 28 L HN 0.059 nan 8.230 nan 0.000 0.437 29 A N -0.161 122.754 122.820 0.158 0.000 1.898 29 A HA -0.251 4.070 4.320 0.002 0.000 0.216 29 A C 2.165 179.812 177.584 0.105 0.000 1.181 29 A CA 1.301 53.405 52.037 0.111 0.000 0.620 29 A CB -0.957 18.101 19.000 0.096 0.000 0.819 29 A HN 0.692 nan 8.150 nan 0.000 0.442 30 W N -0.003 121.249 121.300 -0.080 0.000 2.358 30 W HA -0.231 4.430 4.660 0.002 0.000 0.303 30 W C 1.852 178.295 176.519 -0.127 0.000 1.208 30 W CA 1.821 59.030 57.345 -0.225 0.000 1.274 30 W CB -0.566 28.605 29.460 -0.482 0.000 1.138 30 W HN 0.411 nan 8.180 nan 0.000 0.515 31 F N 2.315 122.202 119.950 -0.104 0.000 2.146 31 F HA -0.129 4.400 4.527 0.002 0.000 0.298 31 F C 2.584 178.220 175.800 -0.275 0.000 1.096 31 F CA 2.648 60.515 58.000 -0.222 0.000 1.275 31 F CB -0.812 38.188 39.000 -0.001 0.000 1.008 31 F HN -0.242 nan 8.300 nan 0.000 0.480 32 K N 0.683 121.075 120.400 -0.014 0.000 2.009 32 K HA -0.281 4.041 4.320 0.002 0.000 0.210 32 K C 2.514 178.927 176.600 -0.312 0.000 1.049 32 K CA 1.871 58.079 56.287 -0.132 0.000 0.929 32 K CB -0.421 32.096 32.500 0.030 0.000 0.714 32 K HN 0.322 nan 8.250 nan 0.000 0.440 33 R N 0.361 120.681 120.500 -0.299 0.000 2.120 33 R HA -0.083 4.258 4.340 0.002 0.000 0.234 33 R C 1.284 177.296 176.300 -0.481 0.000 1.123 33 R CA 1.693 57.592 56.100 -0.335 0.000 0.975 33 R CB -0.070 30.055 30.300 -0.292 0.000 0.866 33 R HN 0.300 nan 8.270 nan 0.000 0.446 34 N N -0.572 117.710 118.700 -0.698 0.000 2.373 34 N HA -0.045 4.697 4.740 0.002 0.000 0.181 34 N C 0.898 175.962 175.510 -0.743 0.000 1.082 34 N CA 1.340 53.898 53.050 -0.820 0.000 0.885 34 N CB 0.891 38.640 38.487 -1.230 0.000 0.977 34 N HN 0.419 nan 8.380 nan 0.000 0.462 35 T N -2.252 111.875 114.554 -0.713 0.000 2.971 35 T HA 0.178 4.529 4.350 0.002 0.000 0.252 35 T C 0.685 175.140 174.700 -0.407 0.000 1.022 35 T CA -0.356 61.370 62.100 -0.623 0.000 0.980 35 T CB 0.044 68.375 68.868 -0.895 0.000 1.044 35 T HN -0.114 nan 8.240 nan 0.000 0.501 36 L N 3.413 124.422 121.223 -0.356 0.000 2.540 36 L HA 0.199 4.540 4.340 0.002 0.000 0.276 36 L C 0.055 176.814 176.870 -0.186 0.000 1.212 36 L CA 1.156 55.858 54.840 -0.229 0.000 0.893 36 L CB -0.496 41.450 42.059 -0.188 0.000 1.138 36 L HN 0.313 nan 8.230 nan 0.000 0.491 37 D N 1.733 122.047 120.400 -0.142 0.000 3.077 37 D HA -0.193 4.448 4.640 0.002 0.000 0.212 37 D C -0.191 176.037 176.300 -0.121 0.000 1.125 37 D CA 1.023 54.954 54.000 -0.115 0.000 0.970 37 D CB -0.761 39.979 40.800 -0.101 0.000 1.110 37 D HN 0.625 nan 8.370 nan 0.000 0.419 38 K N -0.086 120.225 120.400 -0.149 0.000 2.395 38 K HA 0.557 4.878 4.320 0.002 0.000 0.247 38 K C -2.698 173.817 176.600 -0.143 0.000 0.973 38 K CA -1.701 54.498 56.287 -0.147 0.000 0.828 38 K CB 2.589 34.976 32.500 -0.189 0.000 1.272 38 K HN -0.228 nan 8.250 nan 0.000 0.439 39 P HA 0.101 nan 4.420 nan 0.000 0.277 39 P C -1.084 176.128 177.300 -0.146 0.000 1.240 39 P CA -0.551 62.476 63.100 -0.121 0.000 0.798 39 P CB 0.788 32.427 31.700 -0.101 0.000 0.979 40 V N 0.312 120.139 119.914 -0.145 0.000 2.623 40 V HA 0.574 4.695 4.120 0.002 0.000 0.304 40 V C -0.522 175.475 176.094 -0.161 0.000 1.054 40 V CA -0.849 61.359 62.300 -0.154 0.000 0.882 40 V CB 1.395 33.144 31.823 -0.124 0.000 1.002 40 V HN 0.261 nan 8.190 nan 0.000 0.424 41 I N 6.524 126.969 120.570 -0.208 0.000 2.428 41 I HA 0.764 4.936 4.170 0.002 0.000 0.296 41 I C 0.207 176.207 176.117 -0.195 0.000 0.985 41 I CA -0.439 60.723 61.300 -0.230 0.000 1.260 41 I CB 1.733 39.530 38.000 -0.338 0.000 1.389 41 I HN 0.948 nan 8.210 nan 0.000 0.484 42 M N 3.431 122.945 119.600 -0.144 0.000 2.644 42 M HA 0.742 5.223 4.480 0.002 0.000 0.273 42 M C -0.726 175.548 176.300 -0.044 0.000 1.253 42 M CA -0.723 54.520 55.300 -0.095 0.000 0.852 42 M CB 1.852 34.426 32.600 -0.044 0.000 1.708 42 M HN 0.505 nan 8.290 nan 0.000 0.471 43 G N 0.461 109.266 108.800 0.008 0.000 2.547 43 G HA2 0.419 4.380 3.960 0.002 0.000 0.291 43 G HA3 0.419 4.380 3.960 0.002 0.000 0.291 43 G C 0.126 175.083 174.900 0.095 0.000 1.211 43 G CA -0.583 44.560 45.100 0.071 0.000 0.950 43 G HN 1.014 nan 8.290 nan 0.000 0.504 44 R N -1.206 119.356 120.500 0.104 0.000 2.083 44 R HA -0.132 4.209 4.340 0.002 0.000 0.237 44 R C 2.202 178.569 176.300 0.113 0.000 1.137 44 R CA 1.767 57.938 56.100 0.118 0.000 0.951 44 R CB -0.459 29.863 30.300 0.036 0.000 0.851 44 R HN 0.750 nan 8.270 nan 0.000 0.434 45 H N -0.670 118.492 119.070 0.153 0.000 2.353 45 H HA -0.101 4.456 4.556 0.002 0.000 0.298 45 H C 1.976 177.349 175.328 0.075 0.000 1.103 45 H CA 2.022 58.129 56.048 0.099 0.000 1.293 45 H CB -0.346 29.457 29.762 0.068 0.000 1.372 45 H HN 0.321 nan 8.280 nan 0.000 0.501 46 T N 1.375 116.038 114.554 0.182 0.000 2.857 46 T HA -0.153 4.198 4.350 0.002 0.000 0.266 46 T C 1.739 176.508 174.700 0.116 0.000 1.048 46 T CA 0.825 62.990 62.100 0.109 0.000 1.139 46 T CB -0.383 68.526 68.868 0.068 0.000 0.874 46 T HN 0.569 nan 8.240 nan 0.000 0.455 47 W N 2.541 123.820 121.300 -0.035 0.000 2.315 47 W HA -0.218 4.443 4.660 0.002 0.000 0.323 47 W C 1.739 178.246 176.519 -0.020 0.000 1.233 47 W CA 1.480 58.791 57.345 -0.058 0.000 1.267 47 W CB -0.234 29.165 29.460 -0.101 0.000 1.160 47 W HN 0.337 nan 8.180 nan 0.000 0.474 48 E N 0.277 120.339 120.200 -0.230 0.000 2.160 48 E HA -0.227 4.124 4.350 0.002 0.000 0.195 48 E C 2.304 178.737 176.600 -0.279 0.000 0.991 48 E CA 1.555 57.716 56.400 -0.399 0.000 0.810 48 E CB -0.493 29.138 29.700 -0.115 0.000 0.742 48 E HN 0.145 nan 8.360 nan 0.000 0.466 49 S N 0.549 116.167 115.700 -0.136 0.000 2.368 49 S HA -0.101 4.370 4.470 0.002 0.000 0.225 49 S C 1.958 176.463 174.600 -0.158 0.000 1.030 49 S CA 0.777 58.911 58.200 -0.110 0.000 0.999 49 S CB -0.063 63.109 63.200 -0.048 0.000 0.844 49 S HN 0.202 nan 8.310 nan 0.000 0.459 50 I N 0.144 120.607 120.570 -0.178 0.000 2.406 50 I HA 0.049 4.220 4.170 0.002 0.000 0.249 50 I C 2.215 178.160 176.117 -0.286 0.000 1.122 50 I CA 0.844 62.039 61.300 -0.175 0.000 1.431 50 I CB -0.900 37.053 38.000 -0.079 0.000 1.087 50 I HN 0.520 nan 8.210 nan 0.000 0.424 51 G N 2.032 110.507 108.800 -0.542 0.000 2.220 51 G HA2 -0.333 3.628 3.960 0.002 0.000 0.269 51 G HA3 -0.333 3.628 3.960 0.002 0.000 0.269 51 G C 0.370 174.966 174.900 -0.506 0.000 0.977 51 G CA 0.885 45.627 45.100 -0.596 0.000 0.634 51 G HN 0.604 nan 8.290 nan 0.000 0.539 52 R N -1.056 119.243 120.500 -0.335 0.000 2.643 52 R HA 0.680 5.022 4.340 0.002 0.000 0.269 52 R C -3.252 173.135 176.300 0.145 0.000 1.037 52 R CA -1.934 54.133 56.100 -0.055 0.000 0.894 52 R CB 0.189 30.472 30.300 -0.027 0.000 1.238 52 R HN 0.069 nan 8.270 nan 0.000 0.459 53 P HA 0.070 nan 4.420 nan 0.000 0.268 53 P C -0.553 176.832 177.300 0.141 0.000 1.208 53 P CA -0.231 63.037 63.100 0.280 0.000 0.777 53 P CB 0.540 32.340 31.700 0.166 0.000 0.875 54 L N 4.295 125.586 121.223 0.114 0.000 2.276 54 L HA 0.300 4.642 4.340 0.002 0.000 0.286 54 L C -1.808 175.086 176.870 0.040 0.000 1.061 54 L CA -2.119 52.770 54.840 0.081 0.000 0.807 54 L CB 0.880 42.996 42.059 0.095 0.000 1.177 54 L HN 0.222 nan 8.230 nan 0.000 0.429 55 P HA 0.048 nan 4.420 nan 0.000 0.268 55 P C 0.697 177.989 177.300 -0.013 0.000 1.204 55 P CA 0.435 63.541 63.100 0.009 0.000 0.768 55 P CB 1.052 32.758 31.700 0.010 0.000 0.842 56 G N 2.144 110.929 108.800 -0.026 0.000 2.157 56 G HA2 -0.231 3.731 3.960 0.002 0.000 0.248 56 G HA3 -0.231 3.731 3.960 0.002 0.000 0.248 56 G C 0.108 174.968 174.900 -0.067 0.000 0.979 56 G CA -0.200 44.872 45.100 -0.046 0.000 0.650 56 G HN 0.653 nan 8.290 nan 0.000 0.529 57 R N -0.579 119.884 120.500 -0.062 0.000 2.698 57 R HA 0.524 4.865 4.340 0.002 0.000 0.275 57 R C -0.267 175.987 176.300 -0.076 0.000 1.001 57 R CA -0.916 55.134 56.100 -0.082 0.000 0.896 57 R CB 1.498 31.741 30.300 -0.096 0.000 1.218 57 R HN 0.128 nan 8.270 nan 0.000 0.462 58 K N 2.126 122.474 120.400 -0.087 0.000 2.349 58 K HA 0.125 4.446 4.320 0.002 0.000 0.288 58 K C -0.799 175.732 176.600 -0.114 0.000 1.058 58 K CA 0.054 56.286 56.287 -0.090 0.000 0.953 58 K CB 0.387 32.835 32.500 -0.086 0.000 0.997 58 K HN 0.532 nan 8.250 nan 0.000 0.477 59 N N 5.805 124.425 118.700 -0.132 0.000 2.414 59 N HA 0.205 4.946 4.740 0.002 0.000 0.256 59 N C -0.736 174.611 175.510 -0.272 0.000 1.029 59 N CA -0.356 52.589 53.050 -0.175 0.000 0.948 59 N CB 0.986 39.377 38.487 -0.159 0.000 1.102 59 N HN 0.389 nan 8.380 nan 0.000 0.496 60 I N 3.362 123.778 120.570 -0.256 0.000 2.378 60 I HA 0.328 4.499 4.170 0.002 0.000 0.291 60 I C -0.413 175.493 176.117 -0.352 0.000 0.992 60 I CA -0.876 60.248 61.300 -0.293 0.000 1.154 60 I CB 1.488 39.382 38.000 -0.176 0.000 1.315 60 I HN 0.261 nan 8.210 nan 0.000 0.448 61 I N 6.947 127.201 120.570 -0.527 0.000 2.312 61 I HA 0.239 4.410 4.170 0.002 0.000 0.290 61 I C -0.257 175.731 176.117 -0.215 0.000 1.008 61 I CA -0.897 60.091 61.300 -0.520 0.000 1.226 61 I CB 1.020 38.358 38.000 -1.103 0.000 1.371 61 I HN 0.375 nan 8.210 nan 0.000 0.468 62 L N 6.787 127.966 121.223 -0.073 0.000 2.283 62 L HA 0.595 4.936 4.340 0.002 0.000 0.287 62 L C 0.095 177.016 176.870 0.085 0.000 1.073 62 L CA 0.858 55.728 54.840 0.049 0.000 0.822 62 L CB 0.675 42.812 42.059 0.131 0.000 1.186 62 L HN 0.706 nan 8.230 nan 0.000 0.436 63 S N 2.386 118.165 115.700 0.131 0.000 2.570 63 S HA 0.402 4.874 4.470 0.002 0.000 0.270 63 S C 0.250 174.933 174.600 0.137 0.000 1.149 63 S CA 0.032 58.330 58.200 0.164 0.000 0.837 63 S CB 1.705 65.067 63.200 0.270 0.000 1.124 63 S HN 0.659 nan 8.310 nan 0.000 0.465 64 S N 0.849 116.613 115.700 0.106 0.000 2.470 64 S HA 0.282 4.754 4.470 0.002 0.000 0.222 64 S C 0.380 175.007 174.600 0.045 0.000 1.024 64 S CA 0.557 58.799 58.200 0.070 0.000 0.931 64 S CB -0.194 63.041 63.200 0.059 0.000 0.791 64 S HN 0.682 nan 8.310 nan 0.000 0.513 65 Q N 1.801 121.624 119.800 0.038 0.000 2.227 65 Q HA 0.456 4.798 4.340 0.002 0.000 0.245 65 Q C -2.571 173.376 176.000 -0.088 0.000 0.926 65 Q CA -2.089 53.702 55.803 -0.020 0.000 0.895 65 Q CB 0.638 29.360 28.738 -0.026 0.000 1.230 65 Q HN 0.183 nan 8.270 nan 0.000 0.450 66 P HA 0.080 nan 4.420 nan 0.000 0.268 66 P C -0.414 176.531 177.300 -0.591 0.000 1.204 66 P CA -0.076 62.856 63.100 -0.280 0.000 0.768 66 P CB 0.552 32.120 31.700 -0.221 0.000 0.842 67 G N 1.102 109.206 108.800 -1.161 0.000 2.503 67 G HA2 0.419 4.381 3.960 0.002 0.000 0.257 67 G HA3 0.419 4.381 3.960 0.002 0.000 0.257 67 G C 0.079 174.191 174.900 -1.313 0.000 1.214 67 G CA -0.426 43.087 45.100 -2.646 0.000 0.839 67 G HN 0.511 nan 8.290 nan 0.000 0.559 68 T N -1.385 112.670 114.554 -0.831 0.000 3.316 68 T HA 0.400 4.751 4.350 0.002 0.000 0.253 68 T C -0.502 174.213 174.700 0.026 0.000 0.995 68 T CA -0.588 61.358 62.100 -0.256 0.000 1.031 68 T CB 0.243 69.051 68.868 -0.101 0.000 1.125 68 T HN 0.480 nan 8.240 nan 0.000 0.539 69 D N 0.342 120.802 120.400 0.101 0.000 2.521 69 D HA 0.109 4.750 4.640 0.002 0.000 0.195 69 D C -0.490 175.995 176.300 0.308 0.000 1.286 69 D CA -0.319 53.852 54.000 0.285 0.000 0.854 69 D CB 1.514 42.617 40.800 0.505 0.000 1.723 69 D HN -0.084 nan 8.370 nan 0.000 0.550 70 D N 2.134 122.638 120.400 0.173 0.000 2.350 70 D HA -0.056 4.585 4.640 0.002 0.000 0.216 70 D C 1.529 177.888 176.300 0.098 0.000 0.968 70 D CA 0.615 54.691 54.000 0.127 0.000 0.894 70 D CB 0.306 41.152 40.800 0.078 0.000 0.909 70 D HN 0.404 nan 8.370 nan 0.000 0.520 71 R N -0.105 120.460 120.500 0.108 0.000 2.276 71 R HA 0.057 4.399 4.340 0.002 0.000 0.203 71 R C 0.883 177.149 176.300 -0.056 0.000 1.017 71 R CA 0.219 56.352 56.100 0.054 0.000 1.010 71 R CB 0.090 30.456 30.300 0.110 0.000 0.900 71 R HN 0.109 nan 8.270 nan 0.000 0.469 72 V N -4.452 115.364 119.914 -0.163 0.000 3.155 72 V HA 0.538 4.660 4.120 0.002 0.000 0.313 72 V C -0.245 175.627 176.094 -0.368 0.000 1.162 72 V CA -1.145 60.915 62.300 -0.400 0.000 1.048 72 V CB 2.138 33.427 31.823 -0.891 0.000 1.092 72 V HN -0.141 nan 8.190 nan 0.000 0.447 73 T N 1.693 115.996 114.554 -0.419 0.000 2.771 73 T HA 0.465 4.816 4.350 0.002 0.000 0.291 73 T C -1.022 173.424 174.700 -0.424 0.000 0.954 73 T CA 0.320 62.263 62.100 -0.262 0.000 1.045 73 T CB 0.343 69.111 68.868 -0.166 0.000 0.917 73 T HN 0.648 nan 8.240 nan 0.000 0.484 74 W N 2.531 123.750 121.300 -0.135 0.000 2.361 74 W HA 0.620 5.281 4.660 0.002 0.000 0.309 74 W C -0.368 176.108 176.519 -0.072 0.000 1.122 74 W CA -0.655 56.617 57.345 -0.122 0.000 1.208 74 W CB 0.756 30.144 29.460 -0.120 0.000 1.246 74 W HN 0.306 nan 8.180 nan 0.000 0.490 75 V N 3.424 123.413 119.914 0.125 0.000 2.769 75 V HA 0.327 4.448 4.120 0.002 0.000 0.312 75 V C 0.484 176.642 176.094 0.107 0.000 1.061 75 V CA -0.940 61.412 62.300 0.086 0.000 0.931 75 V CB 2.332 34.176 31.823 0.035 0.000 1.010 75 V HN 0.640 nan 8.190 nan 0.000 0.433 76 K N 1.539 121.988 120.400 0.080 0.000 2.355 76 K HA 0.300 4.622 4.320 0.002 0.000 0.198 76 K C 0.095 176.726 176.600 0.052 0.000 1.039 76 K CA 0.321 56.650 56.287 0.070 0.000 1.075 76 K CB 0.859 33.389 32.500 0.051 0.000 0.870 76 K HN 0.801 nan 8.250 nan 0.000 0.540 77 S N -2.258 113.471 115.700 0.048 0.000 2.611 77 S HA 0.159 4.630 4.470 0.002 0.000 0.268 77 S C 0.843 175.456 174.600 0.022 0.000 1.156 77 S CA -0.924 57.290 58.200 0.023 0.000 0.817 77 S CB 1.285 64.488 63.200 0.006 0.000 1.122 77 S HN -0.217 nan 8.310 nan 0.000 0.466 78 V N 1.299 121.182 119.914 -0.052 0.000 2.287 78 V HA -0.172 3.949 4.120 0.002 0.000 0.248 78 V C 2.062 178.139 176.094 -0.028 0.000 1.053 78 V CA 2.424 64.637 62.300 -0.145 0.000 1.027 78 V CB -0.851 30.726 31.823 -0.410 0.000 0.646 78 V HN 0.905 nan 8.190 nan 0.000 0.447 79 D N -0.687 119.700 120.400 -0.023 0.000 2.149 79 D HA -0.152 4.489 4.640 0.002 0.000 0.201 79 D C 2.151 178.472 176.300 0.035 0.000 0.972 79 D CA 1.129 55.135 54.000 0.009 0.000 0.835 79 D CB -0.058 40.740 40.800 -0.003 0.000 0.966 79 D HN 0.578 nan 8.370 nan 0.000 0.476 80 E N 0.724 120.945 120.200 0.035 0.000 2.058 80 E HA -0.174 4.177 4.350 0.002 0.000 0.194 80 E C 2.014 178.645 176.600 0.052 0.000 0.997 80 E CA 1.071 57.495 56.400 0.040 0.000 0.801 80 E CB 0.052 29.776 29.700 0.040 0.000 0.746 80 E HN 0.150 nan 8.360 nan 0.000 0.450 81 A N 0.828 123.697 122.820 0.082 0.000 1.972 81 A HA -0.142 4.179 4.320 0.002 0.000 0.219 81 A C 2.099 179.743 177.584 0.099 0.000 1.169 81 A CA 1.033 53.130 52.037 0.100 0.000 0.635 81 A CB -0.418 18.700 19.000 0.196 0.000 0.810 81 A HN 0.300 nan 8.150 nan 0.000 0.446 82 I N -0.781 119.865 120.570 0.127 0.000 2.406 82 I HA -0.157 4.014 4.170 0.002 0.000 0.249 82 I C 2.921 179.071 176.117 0.056 0.000 1.122 82 I CA 1.002 62.369 61.300 0.110 0.000 1.431 82 I CB -0.604 37.474 38.000 0.130 0.000 1.087 82 I HN 0.370 nan 8.210 nan 0.000 0.424 83 A N 1.182 124.029 122.820 0.045 0.000 1.873 83 A HA -0.111 4.210 4.320 0.002 0.000 0.215 83 A C 2.533 180.127 177.584 0.016 0.000 1.186 83 A CA 1.668 53.721 52.037 0.026 0.000 0.616 83 A CB -0.748 18.266 19.000 0.023 0.000 0.823 83 A HN 0.396 nan 8.150 nan 0.000 0.442 84 A N -1.251 121.577 122.820 0.014 0.000 2.131 84 A HA -0.169 4.152 4.320 0.002 0.000 0.220 84 A C 2.045 179.621 177.584 -0.013 0.000 1.158 84 A CA 1.660 53.696 52.037 -0.002 0.000 0.665 84 A CB -1.123 17.871 19.000 -0.011 0.000 0.795 84 A HN 0.614 nan 8.150 nan 0.000 0.460 85 C N -1.785 117.511 119.300 -0.006 0.000 2.514 85 C HA 0.435 4.896 4.460 0.002 0.000 0.271 85 C C 1.920 176.901 174.990 -0.014 0.000 1.399 85 C CA -0.025 58.981 59.018 -0.019 0.000 1.765 85 C CB -1.654 26.076 27.740 -0.017 0.000 1.893 85 C HN 1.045 nan 8.230 nan 0.000 0.531 86 G N 1.291 110.089 108.800 -0.004 0.000 2.601 86 G HA2 -0.199 3.762 3.960 0.002 0.000 0.261 86 G HA3 -0.199 3.762 3.960 0.002 0.000 0.261 86 G C -0.919 173.979 174.900 -0.003 0.000 1.289 86 G CA 0.022 45.120 45.100 -0.003 0.000 0.920 86 G HN 0.456 nan 8.290 nan 0.000 0.571 87 D N 1.567 121.964 120.400 -0.005 0.000 2.422 87 D HA 0.434 5.075 4.640 0.002 0.000 0.227 87 D C 0.752 177.046 176.300 -0.011 0.000 1.190 87 D CA 0.701 54.698 54.000 -0.005 0.000 0.905 87 D CB 0.908 41.706 40.800 -0.003 0.000 1.034 87 D HN 0.971 nan 8.370 nan 0.000 0.507 88 V N 0.167 120.074 119.914 -0.011 0.000 3.102 88 V HA 0.508 4.629 4.120 0.002 0.000 0.312 88 V C -1.989 174.097 176.094 -0.014 0.000 1.135 88 V CA -1.545 60.743 62.300 -0.020 0.000 1.022 88 V CB 1.821 33.625 31.823 -0.032 0.000 1.056 88 V HN 0.058 nan 8.190 nan 0.000 0.436 89 P HA 0.201 nan 4.420 nan 0.000 0.227 89 P C 0.041 177.337 177.300 -0.006 0.000 1.161 89 P CA 0.853 63.946 63.100 -0.011 0.000 0.788 89 P CB 0.522 32.212 31.700 -0.016 0.000 0.822 90 E N -0.416 119.773 120.200 -0.019 0.000 2.321 90 E HA 0.425 4.776 4.350 0.002 0.000 0.281 90 E C -1.365 175.210 176.600 -0.042 0.000 0.910 90 E CA -0.575 55.816 56.400 -0.015 0.000 0.770 90 E CB 1.657 31.345 29.700 -0.019 0.000 1.225 90 E HN -0.152 nan 8.360 nan 0.000 0.417 91 I N 4.160 124.711 120.570 -0.030 0.000 2.441 91 I HA 0.382 4.553 4.170 0.002 0.000 0.295 91 I C -0.311 175.750 176.117 -0.093 0.000 0.994 91 I CA -1.015 60.244 61.300 -0.067 0.000 1.144 91 I CB 1.457 39.429 38.000 -0.047 0.000 1.314 91 I HN 0.427 nan 8.210 nan 0.000 0.445 92 M N 6.080 125.592 119.600 -0.146 0.000 2.268 92 M HA 0.396 4.878 4.480 0.002 0.000 0.344 92 M C -0.632 175.563 176.300 -0.175 0.000 1.106 92 M CA -0.827 54.380 55.300 -0.156 0.000 1.010 92 M CB 1.747 34.203 32.600 -0.240 0.000 1.649 92 M HN 0.150 nan 8.290 nan 0.000 0.443 93 V N 5.400 125.237 119.914 -0.129 0.000 2.350 93 V HA 0.291 4.413 4.120 0.002 0.000 0.276 93 V C 1.104 177.203 176.094 0.009 0.000 1.028 93 V CA -0.308 61.883 62.300 -0.182 0.000 0.860 93 V CB 0.878 32.526 31.823 -0.292 0.000 0.990 93 V HN 0.889 nan 8.190 nan 0.000 0.453 94 I N 2.159 122.684 120.570 -0.074 0.000 3.956 94 I HA 0.724 4.895 4.170 0.002 0.000 0.333 94 I C 0.853 176.844 176.117 -0.209 0.000 1.302 94 I CA 0.402 61.722 61.300 0.033 0.000 1.122 94 I CB -0.047 38.052 38.000 0.164 0.000 1.013 94 I HN 0.742 nan 8.210 nan 0.000 0.405 95 G N 0.682 109.069 108.800 -0.688 0.000 2.526 95 G HA2 0.042 4.003 3.960 0.002 0.000 0.250 95 G HA3 0.042 4.003 3.960 0.002 0.000 0.250 95 G C 0.006 174.703 174.900 -0.338 0.000 1.289 95 G CA -0.576 43.941 45.100 -0.973 0.000 0.947 95 G HN 0.598 nan 8.290 nan 0.000 0.517 96 G N -0.962 107.739 108.800 -0.165 0.000 2.624 96 G HA2 0.570 4.531 3.960 0.002 0.000 0.217 96 G HA3 0.570 4.531 3.960 0.002 0.000 0.217 96 G C 1.749 176.595 174.900 -0.090 0.000 1.506 96 G CA 1.245 46.264 45.100 -0.134 0.000 1.072 96 G HN 2.002 nan 8.290 nan 0.000 0.568 97 G N -0.191 108.722 108.800 0.190 0.000 2.719 97 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 97 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 97 G C 1.910 176.929 174.900 0.199 0.000 1.234 97 G CA 1.254 46.521 45.100 0.278 0.000 0.788 97 G HN 0.394 nan 8.290 nan 0.000 0.619 98 R N -0.051 120.525 120.500 0.127 0.000 2.117 98 R HA -0.050 4.291 4.340 0.002 0.000 0.243 98 R C 2.797 179.177 176.300 0.134 0.000 1.143 98 R CA 1.111 57.277 56.100 0.110 0.000 0.968 98 R CB -1.012 29.345 30.300 0.096 0.000 0.863 98 R HN 0.370 nan 8.270 nan 0.000 0.444 99 V N 0.239 120.231 119.914 0.131 0.000 2.237 99 V HA -0.283 3.838 4.120 0.002 0.000 0.245 99 V C 2.055 178.325 176.094 0.293 0.000 1.046 99 V CA 1.780 64.188 62.300 0.180 0.000 1.007 99 V CB -0.661 31.169 31.823 0.010 0.000 0.638 99 V HN 0.183 nan 8.190 nan 0.000 0.445 100 Y N 0.839 121.254 120.300 0.192 0.000 2.069 100 Y HA -0.294 4.257 4.550 0.002 0.000 0.278 100 Y C 2.648 178.598 175.900 0.084 0.000 1.175 100 Y CA 1.865 60.049 58.100 0.139 0.000 1.134 100 Y CB -0.831 37.657 38.460 0.048 0.000 0.965 100 Y HN 0.379 nan 8.280 nan 0.000 0.498 101 E N -0.370 119.953 120.200 0.205 0.000 2.070 101 E HA -0.293 4.058 4.350 0.002 0.000 0.197 101 E C 2.095 178.755 176.600 0.100 0.000 1.004 101 E CA 1.641 58.095 56.400 0.090 0.000 0.805 101 E CB -0.268 29.474 29.700 0.071 0.000 0.744 101 E HN 0.624 nan 8.360 nan 0.000 0.451 102 Q N -0.987 118.875 119.800 0.104 0.000 2.291 102 Q HA -0.113 4.228 4.340 0.002 0.000 0.205 102 Q C 1.374 177.314 176.000 -0.101 0.000 0.970 102 Q CA 0.963 56.745 55.803 -0.035 0.000 0.876 102 Q CB 0.101 28.762 28.738 -0.128 0.000 0.935 102 Q HN 0.274 nan 8.270 nan 0.000 0.455 103 F N -1.444 118.565 119.950 0.097 0.000 2.694 103 F HA 0.038 4.567 4.527 0.002 0.000 0.292 103 F C 1.553 177.440 175.800 0.145 0.000 1.121 103 F CA -0.261 57.807 58.000 0.115 0.000 1.352 103 F CB -0.041 39.032 39.000 0.121 0.000 1.107 103 F HN 0.012 nan 8.300 nan 0.000 0.597 104 L N 2.577 123.987 121.223 0.312 0.000 2.051 104 L HA -0.134 4.207 4.340 0.002 0.000 0.214 104 L C -0.811 176.237 176.870 0.296 0.000 1.076 104 L CA 2.369 57.373 54.840 0.275 0.000 0.758 104 L CB -1.891 40.264 42.059 0.160 0.000 0.890 104 L HN -0.074 nan 8.230 nan 0.000 0.433 105 P HA -0.162 nan 4.420 nan 0.000 0.221 105 P C 1.205 178.598 177.300 0.155 0.000 1.145 105 P CA 1.599 64.798 63.100 0.165 0.000 0.795 105 P CB -0.059 31.697 31.700 0.093 0.000 0.775 106 K N -1.175 119.335 120.400 0.183 0.000 2.308 106 K HA 0.247 4.568 4.320 0.002 0.000 0.197 106 K C 1.093 177.821 176.600 0.213 0.000 1.049 106 K CA -0.014 56.378 56.287 0.174 0.000 0.991 106 K CB 0.020 32.634 32.500 0.191 0.000 0.836 106 K HN 0.035 nan 8.250 nan 0.000 0.500 107 A N 1.505 124.503 122.820 0.297 0.000 2.507 107 A HA -0.043 4.278 4.320 0.002 0.000 0.235 107 A C 0.759 178.542 177.584 0.332 0.000 1.070 107 A CA 0.433 52.674 52.037 0.340 0.000 0.768 107 A CB 0.359 19.606 19.000 0.411 0.000 1.011 107 A HN 0.139 nan 8.150 nan 0.000 0.502 108 Q N -0.399 119.573 119.800 0.285 0.000 2.157 108 Q HA 0.253 4.594 4.340 0.002 0.000 0.235 108 Q C -0.197 175.978 176.000 0.292 0.000 0.803 108 Q CA 0.564 56.462 55.803 0.158 0.000 0.967 108 Q CB 0.713 29.494 28.738 0.073 0.000 1.150 108 Q HN 0.778 nan 8.270 nan 0.000 0.482 109 K N -0.004 120.631 120.400 0.391 0.000 2.536 109 K HA 0.620 4.941 4.320 0.002 0.000 0.269 109 K C -1.655 175.036 176.600 0.152 0.000 0.965 109 K CA -0.442 56.016 56.287 0.286 0.000 0.860 109 K CB 1.655 34.219 32.500 0.107 0.000 1.423 109 K HN -0.099 nan 8.250 nan 0.000 0.438 110 L N 3.511 124.693 121.223 -0.069 0.000 2.439 110 L HA 0.448 4.789 4.340 0.002 0.000 0.270 110 L C -1.510 175.242 176.870 -0.196 0.000 0.972 110 L CA -0.881 53.861 54.840 -0.162 0.000 0.836 110 L CB 1.418 43.232 42.059 -0.408 0.000 1.255 110 L HN 0.600 nan 8.230 nan 0.000 0.404 111 Y N 4.412 124.720 120.300 0.014 0.000 2.369 111 Y HA 0.655 5.207 4.550 0.002 0.000 0.337 111 Y C -0.176 175.787 175.900 0.106 0.000 0.961 111 Y CA -0.581 57.610 58.100 0.151 0.000 1.186 111 Y CB 1.155 39.703 38.460 0.146 0.000 1.139 111 Y HN 0.329 nan 8.280 nan 0.000 0.494 112 L N 2.516 123.857 121.223 0.196 0.000 2.401 112 L HA 0.715 5.056 4.340 0.002 0.000 0.266 112 L C -0.479 176.353 176.870 -0.062 0.000 0.991 112 L CA -0.939 53.856 54.840 -0.074 0.000 0.818 112 L CB 2.399 44.205 42.059 -0.421 0.000 1.321 112 L HN 0.363 nan 8.230 nan 0.000 0.413 113 T N 0.437 114.900 114.554 -0.153 0.000 2.821 113 T HA 0.335 4.687 4.350 0.002 0.000 0.307 113 T C -0.433 174.029 174.700 -0.396 0.000 1.034 113 T CA -0.509 61.485 62.100 -0.177 0.000 0.953 113 T CB -0.021 68.841 68.868 -0.010 0.000 0.968 113 T HN 0.325 nan 8.240 nan 0.000 0.462 114 H N 3.686 122.666 119.070 -0.151 0.000 2.864 114 H HA 0.292 4.849 4.556 0.002 0.000 0.281 114 H C 0.107 175.320 175.328 -0.191 0.000 1.093 114 H CA -0.225 55.736 56.048 -0.144 0.000 1.453 114 H CB 0.386 30.096 29.762 -0.086 0.000 1.462 114 H HN 0.510 nan 8.280 nan 0.000 0.480 115 I N 3.622 124.086 120.570 -0.177 0.000 2.331 115 I HA -0.001 4.170 4.170 0.002 0.000 0.292 115 I C 0.303 176.363 176.117 -0.096 0.000 0.998 115 I CA -0.649 60.493 61.300 -0.262 0.000 1.267 115 I CB 1.151 38.719 38.000 -0.720 0.000 1.386 115 I HN 0.372 nan 8.210 nan 0.000 0.476 116 D N 8.059 128.456 120.400 -0.004 0.000 2.541 116 D HA 0.361 5.002 4.640 0.002 0.000 0.231 116 D C -0.114 176.289 176.300 0.171 0.000 1.163 116 D CA 0.252 54.303 54.000 0.086 0.000 1.077 116 D CB 0.374 41.239 40.800 0.109 0.000 1.110 116 D HN 0.578 nan 8.370 nan 0.000 0.499 117 A N 2.050 124.932 122.820 0.102 0.000 2.512 117 A HA 0.303 4.624 4.320 0.002 0.000 0.294 117 A C -0.501 177.151 177.584 0.114 0.000 1.054 117 A CA -0.887 51.233 52.037 0.138 0.000 0.756 117 A CB 1.228 20.235 19.000 0.011 0.000 1.293 117 A HN 0.177 nan 8.150 nan 0.000 0.395 118 E N 0.797 121.069 120.200 0.120 0.000 2.259 118 E HA 0.480 4.832 4.350 0.002 0.000 0.281 118 E C -0.330 176.329 176.600 0.098 0.000 1.027 118 E CA -0.457 56.002 56.400 0.098 0.000 0.838 118 E CB 2.054 31.804 29.700 0.083 0.000 1.066 118 E HN 1.123 nan 8.360 nan 0.000 0.401 119 V N 0.707 120.672 119.914 0.085 0.000 3.000 119 V HA 0.283 4.404 4.120 0.002 0.000 0.300 119 V C -1.070 175.050 176.094 0.043 0.000 1.251 119 V CA -0.952 61.386 62.300 0.063 0.000 0.972 119 V CB 2.173 34.030 31.823 0.057 0.000 1.065 119 V HN 0.657 nan 8.190 nan 0.000 0.431 120 E N 2.640 122.856 120.200 0.027 0.000 2.105 120 E HA 0.633 4.984 4.350 0.002 0.000 0.285 120 E C -0.087 176.512 176.600 -0.002 0.000 1.055 120 E CA 0.458 56.872 56.400 0.023 0.000 0.843 120 E CB 1.129 30.845 29.700 0.027 0.000 1.067 120 E HN 1.234 nan 8.360 nan 0.000 0.398 121 G N 3.356 112.147 108.800 -0.015 0.000 2.706 121 G HA2 0.072 4.033 3.960 0.002 0.000 0.297 121 G HA3 0.072 4.033 3.960 0.002 0.000 0.297 121 G C 0.271 175.138 174.900 -0.055 0.000 1.403 121 G CA -0.577 44.495 45.100 -0.048 0.000 0.954 121 G HN 0.455 nan 8.290 nan 0.000 0.500 122 D N -0.140 120.244 120.400 -0.027 0.000 2.133 122 D HA -0.084 4.558 4.640 0.002 0.000 0.195 122 D C 1.821 178.125 176.300 0.007 0.000 0.997 122 D CA 2.117 56.124 54.000 0.011 0.000 0.840 122 D CB 0.249 41.049 40.800 0.000 0.000 0.947 122 D HN 0.593 nan 8.370 nan 0.000 0.452 123 T N -2.388 112.117 114.554 -0.082 0.000 2.952 123 T HA 0.472 4.824 4.350 0.002 0.000 0.286 123 T C -0.461 174.021 174.700 -0.363 0.000 1.024 123 T CA -0.847 61.213 62.100 -0.066 0.000 1.029 123 T CB 1.636 70.549 68.868 0.074 0.000 1.094 123 T HN 0.113 nan 8.240 nan 0.000 0.515 124 H N 0.509 119.656 119.070 0.128 0.000 2.806 124 H HA 0.367 4.924 4.556 0.002 0.000 0.367 124 H C -1.050 174.385 175.328 0.179 0.000 1.136 124 H CA -0.737 55.405 56.048 0.157 0.000 1.178 124 H CB 1.665 31.499 29.762 0.120 0.000 1.718 124 H HN 0.643 nan 8.280 nan 0.000 0.540 125 F N 4.016 124.077 119.950 0.184 0.000 2.496 125 F HA 0.149 4.677 4.527 0.002 0.000 0.344 125 F C -2.029 173.849 175.800 0.131 0.000 1.155 125 F CA -1.649 56.399 58.000 0.079 0.000 1.302 125 F CB 0.555 39.538 39.000 -0.028 0.000 1.159 125 F HN 0.296 nan 8.300 nan 0.000 0.595 126 P HA 0.014 nan 4.420 nan 0.000 0.271 126 P C -1.175 176.103 177.300 -0.037 0.000 1.216 126 P CA -0.118 62.788 63.100 -0.323 0.000 0.776 126 P CB 0.484 31.974 31.700 -0.350 0.000 0.881 127 D N 2.628 123.045 120.400 0.028 0.000 2.346 127 D HA 0.025 4.666 4.640 0.002 0.000 0.267 127 D C -0.531 175.811 176.300 0.069 0.000 1.320 127 D CA 0.253 54.274 54.000 0.034 0.000 0.951 127 D CB -0.640 40.155 40.800 -0.009 0.000 1.079 127 D HN 0.229 nan 8.370 nan 0.000 0.509 128 Y N 0.378 120.709 120.300 0.052 0.000 2.420 128 Y HA 0.477 5.028 4.550 0.002 0.000 0.334 128 Y C 0.125 176.096 175.900 0.119 0.000 1.094 128 Y CA -1.467 56.677 58.100 0.073 0.000 1.126 128 Y CB 0.745 39.180 38.460 -0.042 0.000 1.217 128 Y HN 0.139 nan 8.280 nan 0.000 0.462 129 E N 5.756 126.101 120.200 0.241 0.000 2.003 129 E HA 0.137 4.488 4.350 0.002 0.000 0.279 129 E C -1.694 175.142 176.600 0.393 0.000 1.132 129 E CA -2.206 54.314 56.400 0.200 0.000 0.888 129 E CB 0.689 30.496 29.700 0.177 0.000 1.056 129 E HN 0.553 nan 8.360 nan 0.000 0.399 130 P HA -0.181 nan 4.420 nan 0.000 0.222 130 P C 0.116 177.571 177.300 0.259 0.000 1.142 130 P CA 1.016 64.281 63.100 0.276 0.000 0.788 130 P CB 0.347 32.099 31.700 0.086 0.000 0.767 131 D N -0.411 120.101 120.400 0.186 0.000 2.323 131 D HA -0.066 4.575 4.640 0.002 0.000 0.209 131 D C 1.134 177.504 176.300 0.116 0.000 0.973 131 D CA 0.752 54.826 54.000 0.124 0.000 0.874 131 D CB -0.361 40.483 40.800 0.074 0.000 0.930 131 D HN 0.162 nan 8.370 nan 0.000 0.521 132 D N -0.871 119.627 120.400 0.164 0.000 2.289 132 D HA 0.004 4.645 4.640 0.002 0.000 0.207 132 D C -0.100 176.094 176.300 -0.177 0.000 0.966 132 D CA 0.391 54.390 54.000 -0.001 0.000 0.868 132 D CB 0.207 41.019 40.800 0.021 0.000 0.943 132 D HN 0.198 nan 8.370 nan 0.000 0.514 133 W N 1.072 122.451 121.300 0.131 0.000 2.702 133 W HA 0.394 5.055 4.660 0.002 0.000 0.331 133 W C 0.014 176.593 176.519 0.101 0.000 1.049 133 W CA -0.951 56.465 57.345 0.118 0.000 1.230 133 W CB 1.146 30.704 29.460 0.164 0.000 1.408 133 W HN -0.350 nan 8.180 nan 0.000 0.492 134 E N 1.635 122.000 120.200 0.276 0.000 2.156 134 E HA 0.289 4.641 4.350 0.002 0.000 0.279 134 E C -0.423 176.290 176.600 0.187 0.000 0.965 134 E CA -0.383 56.126 56.400 0.182 0.000 0.789 134 E CB 1.281 31.044 29.700 0.104 0.000 1.098 134 E HN 0.260 nan 8.360 nan 0.000 0.397 135 S N 3.868 119.661 115.700 0.154 0.000 2.414 135 S HA 0.069 4.541 4.470 0.002 0.000 0.290 135 S C 0.843 175.513 174.600 0.115 0.000 1.160 135 S CA -0.461 57.820 58.200 0.135 0.000 1.069 135 S CB 0.394 63.657 63.200 0.105 0.000 1.012 135 S HN 0.502 nan 8.310 nan 0.000 0.510 136 V N 3.743 123.741 119.914 0.139 0.000 3.471 136 V HA 0.525 4.646 4.120 0.002 0.000 0.258 136 V C 0.045 176.272 176.094 0.221 0.000 1.192 136 V CA 0.041 62.429 62.300 0.146 0.000 1.116 136 V CB -0.821 31.079 31.823 0.127 0.000 0.792 136 V HN 0.723 nan 8.190 nan 0.000 0.459 137 F N 0.676 120.676 119.950 0.083 0.000 2.601 137 F HA 0.780 5.308 4.527 0.002 0.000 0.309 137 F C -0.723 175.146 175.800 0.116 0.000 1.089 137 F CA 0.083 58.149 58.000 0.111 0.000 0.940 137 F CB 2.042 41.138 39.000 0.159 0.000 1.273 137 F HN 0.022 nan 8.300 nan 0.000 0.450 138 S N 4.223 119.357 115.700 -0.944 0.000 2.548 138 S HA 0.500 4.971 4.470 0.002 0.000 0.278 138 S C -2.019 172.062 174.600 -0.864 0.000 1.150 138 S CA -0.450 57.365 58.200 -0.641 0.000 0.907 138 S CB 1.499 64.551 63.200 -0.246 0.000 1.108 138 S HN 1.006 nan 8.310 nan 0.000 0.459 139 E N 4.019 123.930 120.200 -0.482 0.000 2.349 139 E HA 0.353 4.705 4.350 0.002 0.000 0.290 139 E C -1.931 174.415 176.600 -0.422 0.000 0.901 139 E CA -0.611 55.578 56.400 -0.352 0.000 0.800 139 E CB 0.896 30.546 29.700 -0.083 0.000 1.303 139 E HN 0.556 nan 8.360 nan 0.000 0.397 140 F N 4.953 124.519 119.950 -0.641 0.000 2.385 140 F HA 0.484 5.012 4.527 0.002 0.000 0.336 140 F C -0.765 174.436 175.800 -0.998 0.000 1.100 140 F CA -0.053 57.537 58.000 -0.684 0.000 1.116 140 F CB 0.802 39.550 39.000 -0.420 0.000 1.166 140 F HN 0.465 nan 8.300 nan 0.000 0.511 141 H N 3.959 122.097 119.070 -1.554 0.000 2.771 141 H HA 0.230 4.787 4.556 0.002 0.000 0.361 141 H C -0.898 173.566 175.328 -1.440 0.000 1.108 141 H CA -0.851 54.426 56.048 -1.285 0.000 1.201 141 H CB 1.706 30.672 29.762 -1.326 0.000 1.681 141 H HN 0.572 nan 8.280 nan 0.000 0.534 142 D N 0.887 120.890 120.400 -0.662 0.000 2.360 142 D HA 0.280 4.921 4.640 0.002 0.000 0.242 142 D C 0.481 176.632 176.300 -0.248 0.000 1.184 142 D CA -0.209 53.553 54.000 -0.396 0.000 0.930 142 D CB 1.288 42.016 40.800 -0.120 0.000 1.161 142 D HN 0.614 nan 8.370 nan 0.000 0.447 143 A N 1.071 123.818 122.820 -0.122 0.000 2.366 143 A HA 0.411 4.733 4.320 0.002 0.000 0.249 143 A C 0.060 177.647 177.584 0.005 0.000 1.084 143 A CA -0.144 51.886 52.037 -0.012 0.000 0.794 143 A CB 0.369 19.357 19.000 -0.020 0.000 1.034 143 A HN 0.652 nan 8.150 nan 0.000 0.491 144 D N -1.442 118.982 120.400 0.040 0.000 2.867 144 D HA 0.515 5.156 4.640 0.002 0.000 0.308 144 D C 0.610 176.926 176.300 0.027 0.000 1.202 144 D CA 0.099 54.116 54.000 0.028 0.000 1.035 144 D CB 0.517 41.337 40.800 0.032 0.000 1.427 144 D HN 0.483 nan 8.370 nan 0.000 0.570 145 A N -0.979 121.855 122.820 0.023 0.000 2.070 145 A HA -0.144 4.177 4.320 0.002 0.000 0.220 145 A C 1.751 179.351 177.584 0.026 0.000 1.159 145 A CA 1.466 53.515 52.037 0.020 0.000 0.656 145 A CB -0.583 18.427 19.000 0.018 0.000 0.800 145 A HN 0.441 nan 8.150 nan 0.000 0.453 146 Q N -0.053 119.766 119.800 0.033 0.000 2.178 146 Q HA 0.068 4.409 4.340 0.002 0.000 0.195 146 Q C -0.214 175.812 176.000 0.044 0.000 0.960 146 Q CA 0.439 56.262 55.803 0.034 0.000 0.843 146 Q CB -0.172 28.586 28.738 0.033 0.000 0.927 146 Q HN 0.614 nan 8.270 nan 0.000 0.487 147 N N 1.653 120.389 118.700 0.061 0.000 2.426 147 N HA 0.083 4.824 4.740 0.002 0.000 0.257 147 N C 0.835 176.404 175.510 0.099 0.000 1.002 147 N CA 0.140 53.239 53.050 0.083 0.000 0.942 147 N CB 1.744 40.307 38.487 0.127 0.000 1.112 147 N HN 0.104 nan 8.380 nan 0.000 0.499 148 S N 1.984 117.760 115.700 0.128 0.000 2.365 148 S HA -0.168 4.303 4.470 0.002 0.000 0.225 148 S C 0.485 175.060 174.600 -0.042 0.000 1.039 148 S CA 1.136 59.397 58.200 0.100 0.000 1.033 148 S CB -0.384 62.973 63.200 0.262 0.000 0.887 148 S HN 0.644 nan 8.310 nan 0.000 0.447 149 H N 0.984 120.103 119.070 0.082 0.000 2.693 149 H HA 0.687 5.244 4.556 0.002 0.000 0.348 149 H C 0.061 175.442 175.328 0.089 0.000 1.222 149 H CA -0.311 55.776 56.048 0.064 0.000 1.270 149 H CB 1.226 31.016 29.762 0.048 0.000 1.798 149 H HN 0.363 nan 8.280 nan 0.000 0.592 150 S N 0.803 116.573 115.700 0.115 0.000 2.562 150 S HA 0.537 5.008 4.470 0.002 0.000 0.275 150 S C -0.995 173.522 174.600 -0.139 0.000 1.281 150 S CA -0.515 57.581 58.200 -0.175 0.000 1.045 150 S CB 0.088 63.197 63.200 -0.152 0.000 0.962 150 S HN 0.652 nan 8.310 nan 0.000 0.503 151 Y N -1.105 118.925 120.300 -0.450 0.000 2.638 151 Y HA 0.774 5.325 4.550 0.002 0.000 0.335 151 Y C -0.910 174.669 175.900 -0.536 0.000 1.155 151 Y CA -1.603 56.233 58.100 -0.442 0.000 1.046 151 Y CB 0.659 38.805 38.460 -0.523 0.000 1.303 151 Y HN 0.889 nan 8.280 nan 0.000 0.460 152 C N 2.440 121.535 119.300 -0.342 0.000 2.608 152 C HA 0.767 5.228 4.460 0.002 0.000 0.325 152 C C -1.563 173.232 174.990 -0.324 0.000 1.147 152 C CA -0.785 58.022 59.018 -0.352 0.000 1.359 152 C CB -0.304 27.429 27.740 -0.011 0.000 1.912 152 C HN 0.643 nan 8.230 nan 0.000 0.466 153 F N 3.769 123.670 119.950 -0.082 0.000 2.394 153 F HA 0.653 5.181 4.527 0.002 0.000 0.340 153 F C 0.441 176.269 175.800 0.046 0.000 1.105 153 F CA -0.036 57.847 58.000 -0.195 0.000 1.124 153 F CB 1.000 39.746 39.000 -0.422 0.000 1.145 153 F HN 0.669 nan 8.300 nan 0.000 0.505 154 E N 2.978 123.408 120.200 0.383 0.000 2.343 154 E HA 0.666 5.017 4.350 0.002 0.000 0.278 154 E C -1.842 174.988 176.600 0.384 0.000 0.910 154 E CA -0.602 56.013 56.400 0.358 0.000 0.757 154 E CB 1.897 31.761 29.700 0.273 0.000 1.218 154 E HN 0.550 nan 8.360 nan 0.000 0.435 155 I N 4.637 125.421 120.570 0.358 0.000 2.478 155 I HA 0.343 4.515 4.170 0.002 0.000 0.287 155 I C -0.907 175.272 176.117 0.104 0.000 1.042 155 I CA -0.425 60.959 61.300 0.140 0.000 1.067 155 I CB 1.362 39.405 38.000 0.073 0.000 1.233 155 I HN 0.364 nan 8.210 nan 0.000 0.431 156 L N 5.774 127.022 121.223 0.041 0.000 2.330 156 L HA 0.650 4.991 4.340 0.002 0.000 0.271 156 L C -0.469 176.541 176.870 0.233 0.000 1.013 156 L CA -0.708 54.224 54.840 0.154 0.000 0.816 156 L CB 1.906 44.055 42.059 0.151 0.000 1.287 156 L HN 0.519 nan 8.230 nan 0.000 0.435 157 E N 1.033 121.403 120.200 0.283 0.000 2.248 157 E HA 0.362 4.714 4.350 0.002 0.000 0.267 157 E C -1.044 175.624 176.600 0.113 0.000 0.877 157 E CA -0.969 55.561 56.400 0.217 0.000 0.759 157 E CB 2.581 32.332 29.700 0.084 0.000 1.182 157 E HN 0.345 nan 8.360 nan 0.000 0.418 158 R N 2.843 123.218 120.500 -0.210 0.000 2.458 158 R HA 0.058 4.399 4.340 0.002 0.000 0.303 158 R C -0.044 176.064 176.300 -0.321 0.000 1.013 158 R CA 0.397 56.080 56.100 -0.695 0.000 1.026 158 R CB 0.286 30.072 30.300 -0.857 0.000 0.948 158 R HN 0.417 nan 8.270 nan 0.000 0.417 159 R N 0.000 120.337 120.500 -0.271 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 159 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535