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 1b33_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN SSDVQGKYLD TAALEKLKSY FSTGELRVRA ATTIAANAAA DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPISATVQAI QAMKEVTASL VGPDAGKEMG DATA SEQUENCE VYFDYICSGL S 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 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 Q N -0.095 119.652 119.800 -0.087 0.000 2.418 2 Q HA 0.728 5.068 4.340 0.000 0.000 0.282 2 Q C -2.139 173.777 176.000 -0.140 0.000 1.044 2 Q CA -0.961 54.780 55.803 -0.103 0.000 0.813 2 Q CB 2.622 31.305 28.738 -0.092 0.000 1.428 2 Q HN 0.738 nan 8.270 nan 0.000 0.402 3 D N 0.931 121.228 120.400 -0.172 0.000 2.487 3 D HA 0.494 5.134 4.640 0.000 0.000 0.262 3 D C 0.734 176.826 176.300 -0.345 0.000 1.130 3 D CA -0.293 53.554 54.000 -0.256 0.000 1.038 3 D CB 0.538 41.185 40.800 -0.255 0.000 1.142 3 D HN 0.614 nan 8.370 nan 0.000 0.575 4 A N -0.274 122.198 122.820 -0.580 0.000 1.940 4 A HA -0.142 4.178 4.320 0.000 0.000 0.219 4 A C 2.138 179.431 177.584 -0.485 0.000 1.176 4 A CA 1.331 53.009 52.037 -0.597 0.000 0.631 4 A CB -1.097 17.338 19.000 -0.940 0.000 0.814 4 A HN 0.609 nan 8.150 nan 0.000 0.446 5 I N -0.830 119.423 120.570 -0.529 0.000 2.110 5 I HA -0.214 3.956 4.170 0.000 0.000 0.236 5 I C 2.622 178.631 176.117 -0.180 0.000 1.068 5 I CA 1.827 62.941 61.300 -0.310 0.000 1.333 5 I CB -0.916 36.949 38.000 -0.225 0.000 1.054 5 I HN 0.225 nan 8.210 nan 0.000 0.402 6 T N 0.975 115.432 114.554 -0.161 0.000 2.759 6 T HA -0.195 4.155 4.350 0.000 0.000 0.269 6 T C 2.033 176.670 174.700 -0.104 0.000 1.042 6 T CA 1.439 63.474 62.100 -0.108 0.000 1.140 6 T CB -0.415 68.395 68.868 -0.098 0.000 0.864 6 T HN 0.486 nan 8.240 nan 0.000 0.455 7 A N 0.909 123.649 122.820 -0.133 0.000 1.940 7 A HA -0.081 4.240 4.320 0.000 0.000 0.219 7 A C 2.582 180.115 177.584 -0.085 0.000 1.176 7 A CA 1.543 53.515 52.037 -0.107 0.000 0.631 7 A CB -0.949 17.976 19.000 -0.125 0.000 0.814 7 A HN 0.389 nan 8.150 nan 0.000 0.446 8 V N -0.018 119.839 119.914 -0.095 0.000 2.379 8 V HA -0.211 3.909 4.120 0.000 0.000 0.245 8 V C 2.396 178.463 176.094 -0.045 0.000 1.044 8 V CA 1.729 63.991 62.300 -0.064 0.000 1.036 8 V CB -0.651 31.132 31.823 -0.066 0.000 0.664 8 V HN 0.563 nan 8.190 nan 0.000 0.453 9 I N 0.759 121.298 120.570 -0.050 0.000 2.163 9 I HA -0.316 3.854 4.170 0.000 0.000 0.243 9 I C 2.234 178.326 176.117 -0.042 0.000 1.085 9 I CA 2.159 63.435 61.300 -0.039 0.000 1.347 9 I CB -0.572 37.405 38.000 -0.039 0.000 1.044 9 I HN 0.444 nan 8.210 nan 0.000 0.408 10 N N 0.139 118.811 118.700 -0.046 0.000 2.188 10 N HA -0.159 4.581 4.740 0.000 0.000 0.184 10 N C 1.943 177.433 175.510 -0.034 0.000 1.018 10 N CA 1.406 54.431 53.050 -0.041 0.000 0.858 10 N CB -0.044 38.417 38.487 -0.044 0.000 0.989 10 N HN 0.375 nan 8.380 nan 0.000 0.426 11 S N -0.038 115.642 115.700 -0.032 0.000 2.402 11 S HA -0.010 4.460 4.470 0.000 0.000 0.229 11 S C 1.972 176.562 174.600 -0.017 0.000 1.021 11 S CA 0.865 59.051 58.200 -0.023 0.000 0.974 11 S CB -0.122 63.065 63.200 -0.021 0.000 0.800 11 S HN 0.089 nan 8.310 nan 0.000 0.484 12 S N 1.844 117.533 115.700 -0.018 0.000 2.395 12 S HA -0.009 4.461 4.470 0.000 0.000 0.225 12 S C 1.606 176.191 174.600 -0.025 0.000 1.027 12 S CA 1.058 59.251 58.200 -0.012 0.000 0.965 12 S CB -0.530 62.666 63.200 -0.005 0.000 0.812 12 S HN 0.705 nan 8.310 nan 0.000 0.482 13 D N 1.335 121.712 120.400 -0.038 0.000 2.144 13 D HA -0.075 4.565 4.640 0.000 0.000 0.200 13 D C 1.786 178.064 176.300 -0.036 0.000 0.978 13 D CA 0.735 54.706 54.000 -0.049 0.000 0.833 13 D CB -0.225 40.543 40.800 -0.053 0.000 0.961 13 D HN 0.138 nan 8.370 nan 0.000 0.470 14 V N -0.048 119.850 119.914 -0.027 0.000 2.720 14 V HA -0.165 3.955 4.120 0.000 0.000 0.256 14 V C 1.550 177.635 176.094 -0.014 0.000 1.082 14 V CA 1.776 64.064 62.300 -0.020 0.000 1.101 14 V CB -0.321 31.492 31.823 -0.017 0.000 0.693 14 V HN 0.306 nan 8.190 nan 0.000 0.479 15 Q N -0.416 119.377 119.800 -0.012 0.000 2.356 15 Q HA 0.271 4.611 4.340 0.000 0.000 0.205 15 Q C 1.524 177.523 176.000 -0.002 0.000 0.901 15 Q CA 0.542 56.343 55.803 -0.003 0.000 0.938 15 Q CB 0.641 29.382 28.738 0.004 0.000 1.081 15 Q HN 0.725 nan 8.270 nan 0.000 0.517 16 G N 1.960 110.750 108.800 -0.017 0.000 2.160 16 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 16 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 16 G C -0.216 174.675 174.900 -0.014 0.000 1.008 16 G CA 0.302 45.387 45.100 -0.025 0.000 0.724 16 G HN 0.176 nan 8.290 nan 0.000 0.514 17 K N -0.782 119.616 120.400 -0.003 0.000 2.156 17 K HA 0.573 4.893 4.320 0.000 0.000 0.254 17 K C -0.099 176.524 176.600 0.038 0.000 0.950 17 K CA -0.937 55.383 56.287 0.055 0.000 0.849 17 K CB 1.148 33.687 32.500 0.064 0.000 1.100 17 K HN 0.126 nan 8.250 nan 0.000 0.434 18 Y N 1.220 121.523 120.300 0.005 0.000 2.379 18 Y HA 0.049 4.599 4.550 0.000 0.000 0.337 18 Y C 0.621 176.526 175.900 0.009 0.000 1.238 18 Y CA -0.194 57.910 58.100 0.007 0.000 1.405 18 Y CB 0.414 38.879 38.460 0.008 0.000 1.310 18 Y HN 0.291 nan 8.280 nan 0.000 0.569 19 L N 3.953 125.272 121.223 0.161 0.000 2.513 19 L HA 0.011 4.351 4.340 0.000 0.000 0.272 19 L C 0.124 177.054 176.870 0.101 0.000 1.187 19 L CA -0.158 54.742 54.840 0.100 0.000 0.895 19 L CB -0.225 41.883 42.059 0.083 0.000 1.147 19 L HN 0.694 nan 8.230 nan 0.000 0.483 20 D N 0.676 121.119 120.400 0.072 0.000 2.539 20 D HA 0.179 4.819 4.640 0.000 0.000 0.280 20 D C 0.987 177.314 176.300 0.046 0.000 1.208 20 D CA -0.609 53.424 54.000 0.056 0.000 1.088 20 D CB 0.243 41.070 40.800 0.045 0.000 1.149 20 D HN 0.346 nan 8.370 nan 0.000 0.596 21 T N -0.719 113.856 114.554 0.036 0.000 2.684 21 T HA -0.117 4.234 4.350 0.000 0.000 0.267 21 T C 1.889 176.610 174.700 0.034 0.000 1.036 21 T CA 2.183 64.303 62.100 0.033 0.000 1.148 21 T CB -0.693 68.190 68.868 0.025 0.000 0.863 21 T HN 0.552 nan 8.240 nan 0.000 0.436 22 A N 1.441 124.278 122.820 0.029 0.000 1.877 22 A HA 0.146 4.466 4.320 0.000 0.000 0.216 22 A C 2.662 180.263 177.584 0.028 0.000 1.186 22 A CA 1.925 53.977 52.037 0.026 0.000 0.620 22 A CB -1.195 17.817 19.000 0.020 0.000 0.822 22 A HN 0.510 nan 8.150 nan 0.000 0.443 23 A N -0.601 122.236 122.820 0.029 0.000 1.883 23 A HA -0.077 4.243 4.320 0.000 0.000 0.217 23 A C 1.993 179.601 177.584 0.038 0.000 1.186 23 A CA 1.820 53.873 52.037 0.026 0.000 0.624 23 A CB -0.633 18.384 19.000 0.029 0.000 0.822 23 A HN 0.407 nan 8.150 nan 0.000 0.444 24 L N 0.019 121.274 121.223 0.053 0.000 2.131 24 L HA -0.161 4.180 4.340 0.000 0.000 0.210 24 L C 2.376 179.292 176.870 0.078 0.000 1.092 24 L CA 2.187 57.071 54.840 0.074 0.000 0.759 24 L CB -0.868 41.234 42.059 0.071 0.000 0.903 24 L HN 0.674 nan 8.230 nan 0.000 0.435 25 E N -0.467 119.767 120.200 0.057 0.000 2.047 25 E HA -0.227 4.124 4.350 0.000 0.000 0.191 25 E C 2.135 178.768 176.600 0.055 0.000 0.987 25 E CA 1.031 57.464 56.400 0.055 0.000 0.799 25 E CB 0.092 29.816 29.700 0.040 0.000 0.752 25 E HN 0.403 nan 8.360 nan 0.000 0.449 26 K N 0.340 120.763 120.400 0.038 0.000 2.032 26 K HA -0.149 4.171 4.320 0.000 0.000 0.209 26 K C 2.353 178.967 176.600 0.024 0.000 1.048 26 K CA 1.325 57.626 56.287 0.024 0.000 0.927 26 K CB -0.180 32.321 32.500 0.000 0.000 0.712 26 K HN 0.222 nan 8.250 nan 0.000 0.441 27 L N 1.068 122.305 121.223 0.024 0.000 2.012 27 L HA -0.253 4.087 4.340 0.000 0.000 0.210 27 L C 2.382 179.309 176.870 0.094 0.000 1.073 27 L CA 1.518 56.353 54.840 -0.008 0.000 0.748 27 L CB -0.400 41.713 42.059 0.090 0.000 0.891 27 L HN 0.178 nan 8.230 nan 0.000 0.431 28 K N -0.315 120.206 120.400 0.202 0.000 2.032 28 K HA -0.149 4.171 4.320 0.000 0.000 0.209 28 K C 2.254 178.957 176.600 0.171 0.000 1.048 28 K CA 1.756 58.194 56.287 0.252 0.000 0.927 28 K CB -0.225 32.370 32.500 0.159 0.000 0.712 28 K HN 0.185 nan 8.250 nan 0.000 0.441 29 S N 0.505 116.268 115.700 0.105 0.000 2.387 29 S HA -0.219 4.251 4.470 0.000 0.000 0.230 29 S C 1.731 176.378 174.600 0.077 0.000 1.035 29 S CA 1.507 59.754 58.200 0.078 0.000 1.014 29 S CB -0.433 62.806 63.200 0.064 0.000 0.836 29 S HN 0.339 nan 8.310 nan 0.000 0.466 30 Y N 1.537 121.794 120.300 -0.072 0.000 2.109 30 Y HA -0.093 4.457 4.550 0.000 0.000 0.285 30 Y C 1.849 177.707 175.900 -0.069 0.000 1.131 30 Y CA 1.079 59.099 58.100 -0.134 0.000 1.121 30 Y CB -0.785 37.498 38.460 -0.294 0.000 0.987 30 Y HN 0.155 nan 8.280 nan 0.000 0.495 31 F N 0.711 120.617 119.950 -0.072 0.000 2.147 31 F HA -0.275 4.252 4.527 0.000 0.000 0.301 31 F C 2.858 178.561 175.800 -0.161 0.000 1.084 31 F CA 1.798 59.710 58.000 -0.147 0.000 1.268 31 F CB -1.379 37.615 39.000 -0.010 0.000 1.009 31 F HN 0.220 nan 8.300 nan 0.000 0.486 32 S N -1.431 114.321 115.700 0.088 0.000 2.481 32 S HA -0.106 4.365 4.470 0.000 0.000 0.231 32 S C 1.677 176.258 174.600 -0.031 0.000 0.996 32 S CA 1.133 59.351 58.200 0.030 0.000 0.942 32 S CB -1.116 62.112 63.200 0.045 0.000 0.768 32 S HN 0.482 nan 8.310 nan 0.000 0.520 33 T N -2.451 112.044 114.554 -0.099 0.000 3.086 33 T HA 0.395 4.745 4.350 0.000 0.000 0.250 33 T C 1.839 176.440 174.700 -0.165 0.000 1.074 33 T CA 0.332 62.369 62.100 -0.105 0.000 0.988 33 T CB -0.152 68.672 68.868 -0.074 0.000 0.988 33 T HN 0.348 nan 8.240 nan 0.000 0.530 34 G N 2.222 110.876 108.800 -0.243 0.000 2.553 34 G HA2 -0.322 3.639 3.960 0.000 0.000 0.218 34 G HA3 -0.322 3.639 3.960 0.000 0.000 0.218 34 G C 1.320 176.159 174.900 -0.101 0.000 1.195 34 G CA 1.149 46.110 45.100 -0.231 0.000 0.779 34 G HN 0.624 nan 8.290 nan 0.000 0.577 35 E N -0.490 119.676 120.200 -0.058 0.000 2.110 35 E HA -0.087 4.264 4.350 0.000 0.000 0.193 35 E C 2.487 179.073 176.600 -0.022 0.000 0.988 35 E CA 0.446 56.828 56.400 -0.030 0.000 0.804 35 E CB -0.126 29.564 29.700 -0.018 0.000 0.745 35 E HN 0.265 nan 8.360 nan 0.000 0.458 36 L N 1.053 122.261 121.223 -0.026 0.000 2.046 36 L HA -0.132 4.208 4.340 0.000 0.000 0.208 36 L C 2.363 179.230 176.870 -0.006 0.000 1.077 36 L CA 1.625 56.458 54.840 -0.011 0.000 0.747 36 L CB -0.677 41.377 42.059 -0.009 0.000 0.896 36 L HN 0.092 nan 8.230 nan 0.000 0.432 37 R N -1.449 119.039 120.500 -0.019 0.000 2.073 37 R HA -0.106 4.235 4.340 0.000 0.000 0.234 37 R C 2.204 178.508 176.300 0.006 0.000 1.134 37 R CA 1.254 57.354 56.100 -0.001 0.000 0.952 37 R CB -0.561 29.732 30.300 -0.011 0.000 0.850 37 R HN 0.179 nan 8.270 nan 0.000 0.433 38 V N 1.091 121.003 119.914 -0.003 0.000 2.343 38 V HA -0.265 3.856 4.120 0.000 0.000 0.247 38 V C 2.320 178.420 176.094 0.010 0.000 1.051 38 V CA 1.754 64.058 62.300 0.007 0.000 1.036 38 V CB -0.493 31.332 31.823 0.003 0.000 0.654 38 V HN 0.302 nan 8.190 nan 0.000 0.451 39 R N 0.118 120.622 120.500 0.007 0.000 2.082 39 R HA -0.164 4.176 4.340 0.000 0.000 0.234 39 R C 2.506 178.816 176.300 0.016 0.000 1.136 39 R CA 1.642 57.749 56.100 0.011 0.000 0.935 39 R CB -0.791 29.514 30.300 0.009 0.000 0.842 39 R HN 0.520 nan 8.270 nan 0.000 0.430 40 A N 1.284 124.115 122.820 0.019 0.000 1.917 40 A HA -0.226 4.094 4.320 0.000 0.000 0.219 40 A C 2.389 179.989 177.584 0.026 0.000 1.182 40 A CA 2.034 54.088 52.037 0.027 0.000 0.633 40 A CB -0.827 18.192 19.000 0.031 0.000 0.819 40 A HN 0.468 nan 8.150 nan 0.000 0.448 41 A N -1.128 121.706 122.820 0.022 0.000 1.877 41 A HA -0.102 4.218 4.320 0.000 0.000 0.216 41 A C 2.321 179.916 177.584 0.018 0.000 1.186 41 A CA 2.379 54.428 52.037 0.019 0.000 0.620 41 A CB -1.419 17.596 19.000 0.025 0.000 0.822 41 A HN 0.455 nan 8.150 nan 0.000 0.443 42 T N -0.172 114.393 114.554 0.018 0.000 2.720 42 T HA -0.143 4.207 4.350 0.000 0.000 0.268 42 T C 1.992 176.702 174.700 0.017 0.000 1.037 42 T CA 1.982 64.092 62.100 0.016 0.000 1.144 42 T CB -0.588 68.288 68.868 0.014 0.000 0.864 42 T HN 0.568 nan 8.240 nan 0.000 0.444 43 T N 2.080 116.646 114.554 0.020 0.000 2.614 43 T HA 0.028 4.378 4.350 0.000 0.000 0.263 43 T C 2.006 176.722 174.700 0.027 0.000 1.055 43 T CA 1.033 63.147 62.100 0.023 0.000 1.162 43 T CB -0.508 68.376 68.868 0.028 0.000 0.863 43 T HN 0.292 nan 8.240 nan 0.000 0.414 44 I N 1.483 122.073 120.570 0.033 0.000 2.185 44 I HA -0.292 3.878 4.170 0.000 0.000 0.246 44 I C 2.862 178.993 176.117 0.025 0.000 1.088 44 I CA 1.367 62.691 61.300 0.040 0.000 1.347 44 I CB -0.498 37.529 38.000 0.045 0.000 1.041 44 I HN 0.222 nan 8.210 nan 0.000 0.415 45 A N 0.551 123.378 122.820 0.011 0.000 1.908 45 A HA -0.192 4.128 4.320 0.000 0.000 0.218 45 A C 2.547 180.134 177.584 0.006 0.000 1.181 45 A CA 1.992 54.029 52.037 0.001 0.000 0.627 45 A CB -0.876 18.124 19.000 -0.000 0.000 0.818 45 A HN 0.458 nan 8.150 nan 0.000 0.445 46 A N 0.170 122.997 122.820 0.011 0.000 1.877 46 A HA -0.193 4.127 4.320 0.000 0.000 0.216 46 A C 1.740 179.333 177.584 0.014 0.000 1.186 46 A CA 1.720 53.764 52.037 0.012 0.000 0.620 46 A CB -0.740 18.268 19.000 0.013 0.000 0.822 46 A HN 0.668 nan 8.150 nan 0.000 0.443 47 N N -0.186 118.526 118.700 0.021 0.000 2.449 47 N HA 0.300 5.040 4.740 0.000 0.000 0.191 47 N C 1.454 176.980 175.510 0.027 0.000 1.161 47 N CA 0.346 53.411 53.050 0.025 0.000 0.863 47 N CB -0.001 38.506 38.487 0.033 0.000 0.980 47 N HN 0.508 nan 8.380 nan 0.000 0.458 48 A N 1.356 124.188 122.820 0.021 0.000 1.869 48 A HA -0.265 4.055 4.320 0.000 0.000 0.218 48 A C 2.364 179.958 177.584 0.017 0.000 1.203 48 A CA 2.151 54.199 52.037 0.019 0.000 0.638 48 A CB -1.122 17.879 19.000 0.001 0.000 0.831 48 A HN 0.375 nan 8.150 nan 0.000 0.450 49 A N -0.738 122.088 122.820 0.010 0.000 1.933 49 A HA 0.188 4.508 4.320 0.000 0.000 0.218 49 A C 2.500 180.095 177.584 0.018 0.000 1.175 49 A CA 2.192 54.235 52.037 0.010 0.000 0.628 49 A CB -0.987 18.016 19.000 0.006 0.000 0.814 49 A HN 1.207 nan 8.150 nan 0.000 0.444 50 A N -0.249 122.583 122.820 0.020 0.000 1.930 50 A HA -0.015 4.305 4.320 0.000 0.000 0.217 50 A C 2.094 179.693 177.584 0.025 0.000 1.175 50 A CA 1.365 53.416 52.037 0.023 0.000 0.627 50 A CB -0.531 18.483 19.000 0.022 0.000 0.815 50 A HN 0.489 nan 8.150 nan 0.000 0.443 51 I N -0.599 119.988 120.570 0.028 0.000 2.142 51 I HA -0.216 3.954 4.170 0.000 0.000 0.240 51 I C 2.381 178.507 176.117 0.015 0.000 1.078 51 I CA 1.237 62.554 61.300 0.029 0.000 1.343 51 I CB -0.313 37.718 38.000 0.052 0.000 1.046 51 I HN 0.154 nan 8.210 nan 0.000 0.405 52 V N 0.968 120.893 119.914 0.018 0.000 2.295 52 V HA -0.332 3.788 4.120 0.000 0.000 0.246 52 V C 2.513 178.613 176.094 0.010 0.000 1.049 52 V CA 2.049 64.355 62.300 0.009 0.000 1.024 52 V CB -0.748 31.080 31.823 0.008 0.000 0.648 52 V HN 0.423 nan 8.190 nan 0.000 0.447 53 K N 0.185 120.599 120.400 0.023 0.000 2.020 53 K HA -0.303 4.017 4.320 0.000 0.000 0.212 53 K C 2.250 178.870 176.600 0.034 0.000 1.050 53 K CA 2.393 58.702 56.287 0.036 0.000 0.929 53 K CB -0.217 32.306 32.500 0.038 0.000 0.714 53 K HN 0.577 nan 8.250 nan 0.000 0.443 54 E N -0.446 119.769 120.200 0.026 0.000 2.106 54 E HA -0.163 4.187 4.350 0.000 0.000 0.192 54 E C 1.766 178.374 176.600 0.013 0.000 0.984 54 E CA 0.957 57.371 56.400 0.024 0.000 0.806 54 E CB -0.110 29.602 29.700 0.019 0.000 0.750 54 E HN 0.457 nan 8.360 nan 0.000 0.458 55 A N 0.334 123.152 122.820 -0.003 0.000 1.933 55 A HA -0.125 4.195 4.320 0.000 0.000 0.218 55 A C 2.363 179.937 177.584 -0.016 0.000 1.175 55 A CA 1.324 53.347 52.037 -0.022 0.000 0.628 55 A CB -0.541 18.431 19.000 -0.047 0.000 0.814 55 A HN 0.225 nan 8.150 nan 0.000 0.444 56 V N -0.259 119.647 119.914 -0.012 0.000 2.358 56 V HA -0.206 3.914 4.120 0.000 0.000 0.246 56 V C 3.047 179.148 176.094 0.011 0.000 1.047 56 V CA 1.829 64.115 62.300 -0.024 0.000 1.035 56 V CB -1.115 30.684 31.823 -0.040 0.000 0.658 56 V HN 0.604 nan 8.190 nan 0.000 0.452 57 A N -0.692 122.154 122.820 0.042 0.000 1.933 57 A HA -0.188 4.133 4.320 0.000 0.000 0.218 57 A C 2.281 179.911 177.584 0.076 0.000 1.175 57 A CA 1.544 53.630 52.037 0.082 0.000 0.628 57 A CB -0.356 18.699 19.000 0.091 0.000 0.814 57 A HN 0.370 nan 8.150 nan 0.000 0.444 58 K N 0.057 120.482 120.400 0.042 0.000 2.155 58 K HA -0.040 4.280 4.320 0.000 0.000 0.203 58 K C 2.022 178.636 176.600 0.023 0.000 1.052 58 K CA 1.605 57.910 56.287 0.031 0.000 0.948 58 K CB -0.149 32.359 32.500 0.013 0.000 0.728 58 K HN 0.671 nan 8.250 nan 0.000 0.448 59 S N -1.419 114.288 115.700 0.011 0.000 2.549 59 S HA 0.199 4.669 4.470 0.000 0.000 0.225 59 S C 1.715 176.314 174.600 -0.002 0.000 1.039 59 S CA -0.354 57.846 58.200 0.001 0.000 0.942 59 S CB 0.220 63.411 63.200 -0.016 0.000 0.881 59 S HN 0.090 nan 8.310 nan 0.000 0.503 60 L N 0.475 121.694 121.223 -0.007 0.000 2.624 60 L HA 0.486 4.826 4.340 0.000 0.000 0.222 60 L C 0.424 177.289 176.870 -0.008 0.000 1.046 60 L CA -0.043 54.782 54.840 -0.025 0.000 0.872 60 L CB -0.111 41.900 42.059 -0.081 0.000 1.190 60 L HN 0.148 nan 8.230 nan 0.000 0.487 61 L N 0.110 121.338 121.223 0.008 0.000 2.482 61 L HA -0.011 4.329 4.340 0.000 0.000 0.273 61 L C 0.214 177.121 176.870 0.062 0.000 1.228 61 L CA -0.067 54.752 54.840 -0.035 0.000 0.827 61 L CB -0.195 41.821 42.059 -0.072 0.000 1.099 61 L HN 0.221 nan 8.230 nan 0.000 0.494 62 Y N -0.822 119.512 120.300 0.057 0.000 4.079 62 Y HA -0.288 4.262 4.550 0.000 0.000 0.223 62 Y C 0.868 176.784 175.900 0.027 0.000 1.155 62 Y CA 0.691 58.815 58.100 0.040 0.000 1.805 62 Y CB -2.133 36.345 38.460 0.029 0.000 1.571 62 Y HN 0.746 nan 8.280 nan 0.000 0.654 63 S N -1.471 114.287 115.700 0.097 0.000 2.795 63 S HA 0.406 4.876 4.470 0.000 0.000 0.308 63 S C 1.110 175.734 174.600 0.040 0.000 1.098 63 S CA -0.261 57.979 58.200 0.067 0.000 0.934 63 S CB 1.535 64.762 63.200 0.045 0.000 1.300 63 S HN 0.238 nan 8.310 nan 0.000 0.566 64 D N 0.393 120.807 120.400 0.024 0.000 2.219 64 D HA -0.095 4.545 4.640 0.000 0.000 0.205 64 D C 1.892 178.196 176.300 0.008 0.000 0.970 64 D CA 0.759 54.764 54.000 0.008 0.000 0.851 64 D CB -0.436 40.365 40.800 0.000 0.000 0.943 64 D HN 0.520 nan 8.370 nan 0.000 0.488 65 I N 1.717 122.293 120.570 0.009 0.000 2.264 65 I HA -0.234 3.936 4.170 0.000 0.000 0.248 65 I C 2.499 178.641 176.117 0.041 0.000 1.111 65 I CA 1.836 63.141 61.300 0.009 0.000 1.382 65 I CB -0.406 37.584 38.000 -0.015 0.000 1.060 65 I HN 0.176 nan 8.210 nan 0.000 0.418 66 T N -2.421 112.165 114.554 0.054 0.000 3.037 66 T HA 0.156 4.506 4.350 0.000 0.000 0.251 66 T C 1.115 175.917 174.700 0.170 0.000 1.079 66 T CA -0.223 61.948 62.100 0.119 0.000 1.067 66 T CB 0.048 68.968 68.868 0.087 0.000 0.948 66 T HN 0.128 nan 8.240 nan 0.000 0.496 67 R N 1.826 122.367 120.500 0.068 0.000 2.577 67 R HA 0.366 4.706 4.340 0.000 0.000 0.269 67 R C -2.705 173.458 176.300 -0.228 0.000 1.084 67 R CA -2.251 53.837 56.100 -0.020 0.000 1.163 67 R CB -0.182 30.093 30.300 -0.041 0.000 1.100 67 R HN 0.100 nan 8.270 nan 0.000 0.547 68 P HA -0.109 nan 4.420 nan 0.000 0.260 68 P C 0.378 177.428 177.300 -0.416 0.000 1.172 68 P CA 1.418 63.887 63.100 -1.052 0.000 0.760 68 P CB 0.372 31.606 31.700 -0.775 0.000 0.773 69 G N 1.886 110.526 108.800 -0.268 0.000 2.213 69 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 69 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 69 G C 0.596 175.484 174.900 -0.019 0.000 0.992 69 G CA -0.221 44.825 45.100 -0.089 0.000 0.632 69 G HN 0.871 nan 8.290 nan 0.000 0.511 73 Y N 2.759 123.077 120.300 0.031 0.000 2.301 73 Y HA 0.548 5.098 4.550 0.000 0.000 0.328 73 Y C 0.612 176.535 175.900 0.038 0.000 1.242 73 Y CA 1.320 59.443 58.100 0.039 0.000 1.323 73 Y CB 0.792 39.262 38.460 0.016 0.000 1.266 73 Y HN 0.366 nan 8.280 nan 0.000 0.527 74 T N 0.584 114.580 114.554 -0.928 0.000 0.545 74 T HA -0.186 4.164 4.350 0.000 0.000 0.773 74 T C 0.500 175.036 174.700 -0.275 0.000 0.992 74 T CA 0.186 61.905 62.100 -0.635 0.000 4.074 74 T CB -1.982 66.692 68.868 -0.323 0.000 2.302 74 T HN 1.354 nan 8.240 nan 0.000 0.398 75 T N 0.462 114.881 114.554 -0.226 0.000 2.803 75 T HA -0.196 4.154 4.350 0.000 0.000 0.269 75 T C 1.820 176.493 174.700 -0.044 0.000 1.052 75 T CA 1.576 63.602 62.100 -0.124 0.000 1.136 75 T CB -0.290 68.498 68.868 -0.133 0.000 0.864 75 T HN 0.930 nan 8.240 nan 0.000 0.467 76 R N 0.948 121.413 120.500 -0.058 0.000 2.073 76 R HA -0.010 4.330 4.340 0.000 0.000 0.234 76 R C 2.830 179.130 176.300 0.000 0.000 1.134 76 R CA 1.254 57.339 56.100 -0.025 0.000 0.952 76 R CB -0.122 30.160 30.300 -0.031 0.000 0.850 76 R HN 0.395 nan 8.270 nan 0.000 0.433 77 R N -1.213 119.285 120.500 -0.003 0.000 2.093 77 R HA -0.128 4.212 4.340 0.000 0.000 0.224 77 R C 2.141 178.457 176.300 0.027 0.000 1.101 77 R CA 1.252 57.356 56.100 0.007 0.000 0.979 77 R CB -0.352 29.950 30.300 0.002 0.000 0.877 77 R HN 0.279 nan 8.270 nan 0.000 0.441 78 Y N 1.347 121.604 120.300 -0.071 0.000 2.114 78 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 78 Y C 2.286 178.151 175.900 -0.058 0.000 1.143 78 Y CA 1.524 59.586 58.100 -0.064 0.000 1.135 78 Y CB -0.424 37.989 38.460 -0.079 0.000 0.980 78 Y HN 0.046 nan 8.280 nan 0.000 0.499 79 A N 0.296 123.244 122.820 0.212 0.000 1.908 79 A HA -0.161 4.159 4.320 0.000 0.000 0.218 79 A C 2.426 180.017 177.584 0.011 0.000 1.181 79 A CA 2.083 54.185 52.037 0.108 0.000 0.627 79 A CB -1.534 17.498 19.000 0.053 0.000 0.818 79 A HN 0.601 nan 8.150 nan 0.000 0.445 80 A N -1.120 121.701 122.820 0.000 0.000 1.902 80 A HA -0.210 4.110 4.320 0.000 0.000 0.217 80 A C 2.422 179.984 177.584 -0.037 0.000 1.181 80 A CA 1.732 53.761 52.037 -0.013 0.000 0.623 80 A CB -1.434 17.572 19.000 0.011 0.000 0.818 80 A HN 0.836 nan 8.150 nan 0.000 0.443 81 C N 0.517 119.775 119.300 -0.070 0.000 2.436 81 C HA -0.102 4.358 4.460 0.000 0.000 0.277 81 C C 2.704 177.623 174.990 -0.118 0.000 1.241 81 C CA 1.076 60.031 59.018 -0.106 0.000 1.721 81 C CB -1.445 26.177 27.740 -0.197 0.000 2.043 81 C HN 0.678 nan 8.230 nan 0.000 0.472 82 I N 0.085 120.566 120.570 -0.147 0.000 2.394 82 I HA -0.110 4.060 4.170 0.000 0.000 0.251 82 I C 2.698 178.743 176.117 -0.121 0.000 1.136 82 I CA 1.832 63.064 61.300 -0.114 0.000 1.425 82 I CB -0.929 37.036 38.000 -0.059 0.000 1.079 82 I HN 0.349 nan 8.210 nan 0.000 0.425 83 R N 1.498 121.908 120.500 -0.150 0.000 2.081 83 R HA -0.193 4.147 4.340 0.000 0.000 0.235 83 R C 1.706 177.761 176.300 -0.408 0.000 1.131 83 R CA 2.364 58.292 56.100 -0.286 0.000 0.960 83 R CB -0.332 29.799 30.300 -0.281 0.000 0.856 83 R HN 0.395 nan 8.270 nan 0.000 0.436 84 D N 0.702 120.967 120.400 -0.225 0.000 2.117 84 D HA -0.149 4.491 4.640 0.000 0.000 0.197 84 D C 1.889 177.932 176.300 -0.428 0.000 0.987 84 D CA 0.730 54.597 54.000 -0.222 0.000 0.829 84 D CB -0.179 40.586 40.800 -0.058 0.000 0.961 84 D HN 0.125 nan 8.370 nan 0.000 0.460 85 L N 1.258 122.385 121.223 -0.161 0.000 2.042 85 L HA -0.160 4.180 4.340 0.000 0.000 0.210 85 L C 1.696 178.572 176.870 0.010 0.000 1.076 85 L CA 1.622 56.473 54.840 0.018 0.000 0.749 85 L CB -0.968 41.109 42.059 0.031 0.000 0.893 85 L HN -0.005 nan 8.230 nan 0.000 0.432 86 D N -1.613 118.735 120.400 -0.088 0.000 2.104 86 D HA -0.234 4.406 4.640 0.000 0.000 0.194 86 D C 2.206 178.508 176.300 0.004 0.000 0.994 86 D CA 1.265 55.219 54.000 -0.076 0.000 0.830 86 D CB -0.249 40.441 40.800 -0.182 0.000 0.959 86 D HN 0.248 nan 8.370 nan 0.000 0.452 87 Y N 0.409 120.664 120.300 -0.075 0.000 2.097 87 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 87 Y C 2.463 178.482 175.900 0.198 0.000 1.152 87 Y CA 0.782 58.903 58.100 0.035 0.000 1.136 87 Y CB -1.140 37.268 38.460 -0.087 0.000 0.975 87 Y HN 0.076 nan 8.280 nan 0.000 0.498 88 Y N -1.001 119.534 120.300 0.391 0.000 2.151 88 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 88 Y C 2.431 178.531 175.900 0.333 0.000 1.166 88 Y CA 0.841 59.141 58.100 0.332 0.000 1.163 88 Y CB -1.372 37.261 38.460 0.288 0.000 0.974 88 Y HN 0.131 nan 8.280 nan 0.000 0.511 89 L N 0.273 121.749 121.223 0.422 0.000 1.994 89 L HA -0.156 4.185 4.340 0.000 0.000 0.208 89 L C 2.655 179.581 176.870 0.093 0.000 1.071 89 L CA 1.828 56.868 54.840 0.332 0.000 0.745 89 L CB -0.738 41.453 42.059 0.219 0.000 0.892 89 L HN 0.089 nan 8.230 nan 0.000 0.431 90 R N -1.970 118.509 120.500 -0.034 0.000 2.080 90 R HA -0.249 4.091 4.340 0.000 0.000 0.236 90 R C 2.359 178.255 176.300 -0.674 0.000 1.137 90 R CA 2.220 58.091 56.100 -0.382 0.000 0.943 90 R CB -0.606 29.442 30.300 -0.421 0.000 0.846 90 R HN 0.404 nan 8.270 nan 0.000 0.431 91 Y N -0.062 120.083 120.300 -0.258 0.000 2.224 91 Y HA -0.119 4.432 4.550 0.000 0.000 0.289 91 Y C 2.382 178.231 175.900 -0.085 0.000 1.146 91 Y CA 1.401 59.429 58.100 -0.120 0.000 1.182 91 Y CB -0.369 38.144 38.460 0.088 0.000 0.983 91 Y HN 0.270 nan 8.280 nan 0.000 0.524 92 A N -0.796 122.064 122.820 0.066 0.000 1.930 92 A HA -0.168 4.152 4.320 0.000 0.000 0.217 92 A C 2.263 179.732 177.584 -0.192 0.000 1.175 92 A CA 2.116 54.095 52.037 -0.097 0.000 0.627 92 A CB -1.120 17.710 19.000 -0.284 0.000 0.815 92 A HN 0.402 nan 8.150 nan 0.000 0.443 93 T N -0.943 113.508 114.554 -0.172 0.000 2.746 93 T HA -0.133 4.218 4.350 0.000 0.000 0.267 93 T C 1.742 176.404 174.700 -0.064 0.000 1.039 93 T CA 1.582 63.601 62.100 -0.135 0.000 1.142 93 T CB -0.422 68.359 68.868 -0.145 0.000 0.866 93 T HN 0.495 nan 8.240 nan 0.000 0.444 94 Y N 1.729 121.950 120.300 -0.132 0.000 2.097 94 Y HA -0.031 4.519 4.550 0.000 0.000 0.282 94 Y C 2.831 178.601 175.900 -0.217 0.000 1.152 94 Y CA 0.198 58.212 58.100 -0.142 0.000 1.136 94 Y CB -1.454 36.933 38.460 -0.122 0.000 0.975 94 Y HN 0.207 nan 8.280 nan 0.000 0.498 95 A N -0.067 122.658 122.820 -0.158 0.000 1.908 95 A HA -0.241 4.079 4.320 0.000 0.000 0.218 95 A C 2.430 179.542 177.584 -0.787 0.000 1.181 95 A CA 2.019 53.705 52.037 -0.585 0.000 0.627 95 A CB -0.785 17.654 19.000 -0.935 0.000 0.818 95 A HN 0.440 nan 8.150 nan 0.000 0.445 96 M N -0.920 118.339 119.600 -0.570 0.000 2.132 96 M HA -0.091 4.390 4.480 0.000 0.000 0.263 96 M C 1.967 178.267 176.300 0.001 0.000 1.065 96 M CA 1.742 56.963 55.300 -0.132 0.000 1.122 96 M CB -0.737 31.890 32.600 0.045 0.000 1.365 96 M HN 0.325 nan 8.290 nan 0.000 0.411 97 L N 1.166 122.385 121.223 -0.006 0.000 2.042 97 L HA -0.088 4.253 4.340 0.000 0.000 0.210 97 L C 2.598 179.539 176.870 0.118 0.000 1.076 97 L CA 2.317 57.193 54.840 0.060 0.000 0.749 97 L CB -1.354 40.744 42.059 0.065 0.000 0.893 97 L HN 0.418 nan 8.230 nan 0.000 0.432 98 A N -1.584 121.247 122.820 0.017 0.000 2.123 98 A HA 0.309 4.629 4.320 0.000 0.000 0.214 98 A C 1.700 179.236 177.584 -0.080 0.000 1.152 98 A CA 0.798 52.816 52.037 -0.033 0.000 0.728 98 A CB -0.726 18.197 19.000 -0.127 0.000 0.814 98 A HN 0.675 nan 8.150 nan 0.000 0.464 99 G N -0.842 107.968 108.800 0.016 0.000 2.198 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 99 G C -0.230 174.668 174.900 -0.003 0.000 1.025 99 G CA 0.556 45.716 45.100 0.100 0.000 0.769 99 G HN 0.721 nan 8.290 nan 0.000 0.507 100 D N -1.042 119.292 120.400 -0.110 0.000 2.886 100 D HA 0.321 4.961 4.640 0.000 0.000 0.216 100 D C -2.237 173.936 176.300 -0.213 0.000 1.256 100 D CA -1.031 52.903 54.000 -0.111 0.000 0.844 100 D CB 2.124 42.829 40.800 -0.158 0.000 1.669 100 D HN -0.035 nan 8.370 nan 0.000 0.513 101 P HA -0.012 nan 4.420 nan 0.000 0.249 101 P C 1.189 178.317 177.300 -0.287 0.000 1.229 101 P CA 0.192 63.059 63.100 -0.388 0.000 0.788 101 P CB 0.254 31.422 31.700 -0.886 0.000 1.072 102 S N 0.500 116.102 115.700 -0.163 0.000 2.387 102 S HA -0.201 4.269 4.470 0.000 0.000 0.230 102 S C 2.001 176.570 174.600 -0.053 0.000 1.035 102 S CA 0.808 58.960 58.200 -0.079 0.000 1.014 102 S CB -1.675 61.485 63.200 -0.067 0.000 0.836 102 S HN 0.139 nan 8.310 nan 0.000 0.466 103 I N 1.040 121.573 120.570 -0.062 0.000 2.454 103 I HA -0.119 4.051 4.170 0.000 0.000 0.254 103 I C 2.069 178.198 176.117 0.019 0.000 1.156 103 I CA 1.106 62.407 61.300 0.001 0.000 1.433 103 I CB -0.106 37.923 38.000 0.047 0.000 1.082 103 I HN 0.335 nan 8.210 nan 0.000 0.432 104 L N 0.052 121.274 121.223 -0.002 0.000 2.072 104 L HA -0.192 4.148 4.340 0.000 0.000 0.205 104 L C 2.157 179.056 176.870 0.048 0.000 1.079 104 L CA 1.174 56.035 54.840 0.035 0.000 0.752 104 L CB -0.837 41.278 42.059 0.092 0.000 0.906 104 L HN 0.236 nan 8.230 nan 0.000 0.436 105 D N 0.161 120.615 120.400 0.090 0.000 2.117 105 D HA -0.162 4.478 4.640 0.000 0.000 0.198 105 D C 2.066 178.367 176.300 0.001 0.000 0.982 105 D CA 1.201 55.251 54.000 0.083 0.000 0.828 105 D CB 0.006 40.874 40.800 0.114 0.000 0.967 105 D HN 0.423 nan 8.370 nan 0.000 0.464 106 E N 0.157 120.348 120.200 -0.015 0.000 2.106 106 E HA -0.050 4.300 4.350 0.000 0.000 0.192 106 E C 1.857 178.413 176.600 -0.073 0.000 0.984 106 E CA 0.653 57.032 56.400 -0.035 0.000 0.806 106 E CB 0.278 29.963 29.700 -0.025 0.000 0.750 106 E HN 0.124 nan 8.360 nan 0.000 0.458 107 R N -0.305 120.123 120.500 -0.121 0.000 2.419 107 R HA 0.155 4.495 4.340 0.000 0.000 0.235 107 R C 1.613 177.641 176.300 -0.452 0.000 0.899 107 R CA 0.262 56.212 56.100 -0.250 0.000 1.048 107 R CB 1.069 31.243 30.300 -0.209 0.000 1.182 107 R HN 0.047 nan 8.270 nan 0.000 0.544 108 V N 0.292 120.002 119.914 -0.339 0.000 3.001 108 V HA 0.059 4.179 4.120 0.000 0.000 0.228 108 V C 1.929 177.933 176.094 -0.150 0.000 1.204 108 V CA 0.355 62.478 62.300 -0.295 0.000 1.247 108 V CB -0.130 31.591 31.823 -0.171 0.000 1.093 108 V HN 0.020 nan 8.190 nan 0.000 0.504 109 L N 1.049 122.222 121.223 -0.084 0.000 2.551 109 L HA 0.058 4.398 4.340 0.000 0.000 0.228 109 L C 1.027 177.849 176.870 -0.080 0.000 1.153 109 L CA 0.425 55.224 54.840 -0.069 0.000 0.851 109 L CB -0.477 41.569 42.059 -0.022 0.000 0.959 109 L HN 0.307 nan 8.230 nan 0.000 0.451 110 N N 1.450 120.096 118.700 -0.089 0.000 2.434 110 N HA 0.088 4.828 4.740 0.000 0.000 0.273 110 N C 1.009 176.467 175.510 -0.086 0.000 1.210 110 N CA 0.941 53.944 53.050 -0.078 0.000 0.992 110 N CB 0.189 38.631 38.487 -0.076 0.000 1.355 110 N HN 0.332 nan 8.380 nan 0.000 0.495 111 G N 2.378 111.132 108.800 -0.075 0.000 2.141 111 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 111 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 111 G C 0.764 175.605 174.900 -0.098 0.000 0.982 111 G CA 0.364 45.422 45.100 -0.071 0.000 0.662 111 G HN 0.530 nan 8.290 nan 0.000 0.527 112 L N 0.730 121.868 121.223 -0.141 0.000 2.068 112 L HA 0.361 4.701 4.340 0.000 0.000 0.204 112 L C 2.591 179.318 176.870 -0.239 0.000 1.076 112 L CA 2.959 57.651 54.840 -0.245 0.000 0.753 112 L CB -0.544 41.341 42.059 -0.289 0.000 0.910 112 L HN 0.291 nan 8.230 nan 0.000 0.439 113 K N -0.675 119.647 120.400 -0.130 0.000 2.103 113 K HA -0.233 4.087 4.320 0.000 0.000 0.207 113 K C 1.866 178.477 176.600 0.017 0.000 1.048 113 K CA 1.771 58.036 56.287 -0.036 0.000 0.930 113 K CB 0.072 32.559 32.500 -0.023 0.000 0.716 113 K HN 0.320 nan 8.250 nan 0.000 0.444 114 E N -0.346 119.849 120.200 -0.008 0.000 2.051 114 E HA -0.123 4.227 4.350 0.000 0.000 0.192 114 E C 1.966 178.591 176.600 0.041 0.000 0.991 114 E CA 1.814 58.222 56.400 0.014 0.000 0.799 114 E CB -0.499 29.198 29.700 -0.004 0.000 0.748 114 E HN 0.257 nan 8.360 nan 0.000 0.449 115 T N 0.547 115.115 114.554 0.024 0.000 2.684 115 T HA -0.161 4.189 4.350 0.000 0.000 0.267 115 T C 1.434 176.258 174.700 0.207 0.000 1.036 115 T CA 1.267 63.411 62.100 0.073 0.000 1.148 115 T CB -0.415 68.467 68.868 0.024 0.000 0.863 115 T HN 0.110 nan 8.240 nan 0.000 0.436 116 Y N 1.956 122.273 120.300 0.028 0.000 2.114 116 Y HA -0.065 4.485 4.550 0.000 0.000 0.284 116 Y C 2.376 178.289 175.900 0.022 0.000 1.143 116 Y CA 0.337 58.456 58.100 0.032 0.000 1.135 116 Y CB -1.225 37.259 38.460 0.040 0.000 0.980 116 Y HN 0.329 nan 8.280 nan 0.000 0.499 117 N N -0.817 117.996 118.700 0.188 0.000 2.149 117 N HA -0.188 4.552 4.740 0.000 0.000 0.188 117 N C 2.127 177.680 175.510 0.071 0.000 1.019 117 N CA 1.300 54.408 53.050 0.097 0.000 0.857 117 N CB -0.211 38.318 38.487 0.070 0.000 0.997 117 N HN 0.150 nan 8.380 nan 0.000 0.426 118 S N 0.700 116.446 115.700 0.077 0.000 2.355 118 S HA 0.019 4.489 4.470 0.000 0.000 0.222 118 S C 1.737 176.370 174.600 0.055 0.000 1.031 118 S CA 0.750 58.984 58.200 0.057 0.000 0.993 118 S CB -0.199 63.033 63.200 0.053 0.000 0.859 118 S HN 0.218 nan 8.310 nan 0.000 0.453 119 L N 0.527 121.795 121.223 0.075 0.000 2.395 119 L HA 0.218 4.558 4.340 0.000 0.000 0.218 119 L C 1.827 178.714 176.870 0.029 0.000 1.130 119 L CA 0.619 55.493 54.840 0.057 0.000 0.826 119 L CB -0.480 41.627 42.059 0.080 0.000 0.941 119 L HN 0.644 nan 8.230 nan 0.000 0.451 120 G N -0.224 108.591 108.800 0.024 0.000 2.131 120 G HA2 -0.225 3.735 3.960 0.000 0.000 0.223 120 G HA3 -0.225 3.735 3.960 0.000 0.000 0.223 120 G C 0.153 175.024 174.900 -0.048 0.000 0.990 120 G CA -0.115 44.983 45.100 -0.003 0.000 0.671 120 G HN 0.059 nan 8.290 nan 0.000 0.521 121 V N 3.084 122.937 119.914 -0.102 0.000 2.446 121 V HA 0.298 4.418 4.120 0.000 0.000 0.276 121 V C -0.943 175.017 176.094 -0.223 0.000 1.030 121 V CA -0.756 61.386 62.300 -0.263 0.000 1.033 121 V CB 0.891 32.316 31.823 -0.664 0.000 0.993 121 V HN 0.323 nan 8.190 nan 0.000 0.477 122 P HA 0.082 nan 4.420 nan 0.000 0.264 122 P C 1.036 178.279 177.300 -0.094 0.000 1.236 122 P CA 0.029 63.073 63.100 -0.095 0.000 0.811 122 P CB 0.746 32.403 31.700 -0.071 0.000 0.840 123 I N 2.250 122.801 120.570 -0.031 0.000 2.179 123 I HA -0.212 3.958 4.170 0.000 0.000 0.242 123 I C 2.458 178.584 176.117 0.015 0.000 1.088 123 I CA 1.594 62.913 61.300 0.033 0.000 1.357 123 I CB -1.447 36.595 38.000 0.069 0.000 1.051 123 I HN 0.342 nan 8.210 nan 0.000 0.409 124 S N 0.676 116.376 115.700 -0.001 0.000 2.359 124 S HA -0.168 4.302 4.470 0.000 0.000 0.224 124 S C 2.236 176.829 174.600 -0.012 0.000 1.035 124 S CA 1.640 59.837 58.200 -0.005 0.000 1.018 124 S CB -0.176 63.020 63.200 -0.008 0.000 0.876 124 S HN 0.498 nan 8.310 nan 0.000 0.448 125 A N 0.344 123.150 122.820 -0.023 0.000 1.933 125 A HA -0.076 4.244 4.320 0.000 0.000 0.218 125 A C 2.344 179.914 177.584 -0.022 0.000 1.175 125 A CA 2.277 54.297 52.037 -0.028 0.000 0.628 125 A CB -1.469 17.506 19.000 -0.042 0.000 0.814 125 A HN 0.599 nan 8.150 nan 0.000 0.444 126 T N -0.414 114.131 114.554 -0.015 0.000 2.746 126 T HA -0.109 4.241 4.350 0.000 0.000 0.267 126 T C 1.874 176.589 174.700 0.025 0.000 1.039 126 T CA 1.521 63.641 62.100 0.033 0.000 1.142 126 T CB -0.435 68.490 68.868 0.095 0.000 0.866 126 T HN 0.155 nan 8.240 nan 0.000 0.444 127 V N 1.742 121.660 119.914 0.006 0.000 2.343 127 V HA -0.235 3.885 4.120 0.000 0.000 0.247 127 V C 2.651 178.729 176.094 -0.027 0.000 1.051 127 V CA 1.684 63.973 62.300 -0.018 0.000 1.036 127 V CB -0.717 31.098 31.823 -0.013 0.000 0.654 127 V HN 0.537 nan 8.190 nan 0.000 0.451 128 Q N -0.186 119.602 119.800 -0.021 0.000 2.096 128 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 128 Q C 2.436 178.414 176.000 -0.037 0.000 0.982 128 Q CA 1.870 57.658 55.803 -0.026 0.000 0.850 128 Q CB -0.444 28.283 28.738 -0.019 0.000 0.901 128 Q HN 0.683 nan 8.270 nan 0.000 0.422 129 A N 1.021 123.823 122.820 -0.029 0.000 1.877 129 A HA -0.169 4.151 4.320 0.000 0.000 0.216 129 A C 2.062 179.609 177.584 -0.062 0.000 1.186 129 A CA 1.174 53.192 52.037 -0.032 0.000 0.620 129 A CB -0.649 18.348 19.000 -0.006 0.000 0.822 129 A HN 0.305 nan 8.150 nan 0.000 0.443 130 I N -0.730 119.805 120.570 -0.058 0.000 2.286 130 I HA -0.308 3.862 4.170 0.000 0.000 0.248 130 I C 2.722 178.682 176.117 -0.261 0.000 1.115 130 I CA 1.533 62.751 61.300 -0.137 0.000 1.392 130 I CB -0.375 37.559 38.000 -0.110 0.000 1.065 130 I HN 0.438 nan 8.210 nan 0.000 0.418 131 Q N 0.316 120.027 119.800 -0.149 0.000 2.230 131 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 131 Q C 2.419 178.334 176.000 -0.143 0.000 0.963 131 Q CA 1.308 57.032 55.803 -0.132 0.000 0.866 131 Q CB -0.114 28.590 28.738 -0.057 0.000 0.931 131 Q HN 0.568 nan 8.270 nan 0.000 0.452 132 A N 0.588 123.333 122.820 -0.124 0.000 1.930 132 A HA -0.156 4.165 4.320 0.000 0.000 0.217 132 A C 1.995 179.494 177.584 -0.142 0.000 1.175 132 A CA 1.098 53.078 52.037 -0.096 0.000 0.627 132 A CB -0.379 18.584 19.000 -0.062 0.000 0.815 132 A HN 0.288 nan 8.150 nan 0.000 0.443 133 M N -0.852 118.604 119.600 -0.239 0.000 2.213 133 M HA -0.150 4.331 4.480 0.000 0.000 0.263 133 M C 2.225 178.268 176.300 -0.427 0.000 1.062 133 M CA 1.805 56.913 55.300 -0.322 0.000 1.105 133 M CB -0.329 32.001 32.600 -0.451 0.000 1.385 133 M HN 0.504 nan 8.290 nan 0.000 0.417 134 K N 0.920 121.001 120.400 -0.532 0.000 2.026 134 K HA -0.176 4.144 4.320 0.000 0.000 0.208 134 K C 1.651 178.247 176.600 -0.008 0.000 1.048 134 K CA 1.586 57.738 56.287 -0.225 0.000 0.929 134 K CB 0.043 32.505 32.500 -0.063 0.000 0.713 134 K HN 0.351 nan 8.250 nan 0.000 0.439 135 E N 0.067 120.244 120.200 -0.039 0.000 2.051 135 E HA -0.178 4.172 4.350 0.000 0.000 0.192 135 E C 2.047 178.653 176.600 0.011 0.000 0.991 135 E CA 1.500 57.900 56.400 -0.000 0.000 0.799 135 E CB -0.030 29.664 29.700 -0.011 0.000 0.748 135 E HN 0.106 nan 8.360 nan 0.000 0.449 136 V N 1.335 121.243 119.914 -0.009 0.000 2.295 136 V HA -0.260 3.860 4.120 0.000 0.000 0.246 136 V C 2.359 178.480 176.094 0.045 0.000 1.049 136 V CA 2.249 64.555 62.300 0.010 0.000 1.024 136 V CB -0.818 31.002 31.823 -0.005 0.000 0.648 136 V HN 0.338 nan 8.190 nan 0.000 0.447 137 T N 0.446 115.046 114.554 0.077 0.000 2.746 137 T HA -0.169 4.182 4.350 0.000 0.000 0.267 137 T C 2.076 176.853 174.700 0.128 0.000 1.039 137 T CA 1.604 63.793 62.100 0.148 0.000 1.142 137 T CB -0.487 68.577 68.868 0.326 0.000 0.866 137 T HN 0.570 nan 8.240 nan 0.000 0.444 138 A N 2.126 125.020 122.820 0.123 0.000 1.883 138 A HA -0.139 4.181 4.320 0.000 0.000 0.217 138 A C 2.576 180.198 177.584 0.064 0.000 1.186 138 A CA 2.313 54.406 52.037 0.094 0.000 0.624 138 A CB -1.064 17.987 19.000 0.085 0.000 0.822 138 A HN 0.620 nan 8.150 nan 0.000 0.444 139 S N -0.480 115.251 115.700 0.052 0.000 2.469 139 S HA -0.016 4.454 4.470 0.000 0.000 0.238 139 S C 1.627 176.250 174.600 0.039 0.000 0.998 139 S CA 1.432 59.655 58.200 0.039 0.000 0.957 139 S CB -0.509 62.709 63.200 0.030 0.000 0.764 139 S HN 0.465 nan 8.310 nan 0.000 0.514 140 L N 0.877 122.128 121.223 0.048 0.000 2.316 140 L HA 0.191 4.531 4.340 0.000 0.000 0.207 140 L C 2.392 179.288 176.870 0.044 0.000 1.070 140 L CA 0.632 55.498 54.840 0.044 0.000 0.820 140 L CB -0.230 41.859 42.059 0.050 0.000 0.992 140 L HN 0.398 nan 8.230 nan 0.000 0.466 141 V N -3.033 116.913 119.914 0.053 0.000 3.650 141 V HA 0.558 4.679 4.120 0.000 0.000 0.271 141 V C 0.837 176.955 176.094 0.040 0.000 1.281 141 V CA 0.120 62.449 62.300 0.048 0.000 1.120 141 V CB -0.757 31.100 31.823 0.057 0.000 0.856 141 V HN 0.409 nan 8.190 nan 0.000 0.443 142 G N 1.029 109.853 108.800 0.040 0.000 2.662 142 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 142 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 142 G C -1.348 173.573 174.900 0.036 0.000 1.271 142 G CA -0.202 44.918 45.100 0.033 0.000 0.816 142 G HN 0.261 nan 8.290 nan 0.000 0.608 143 P HA -0.124 nan 4.420 nan 0.000 0.216 143 P C 1.018 178.334 177.300 0.028 0.000 1.153 143 P CA 1.958 65.076 63.100 0.029 0.000 0.858 143 P CB 0.056 31.770 31.700 0.022 0.000 0.789 144 D N 0.395 120.810 120.400 0.024 0.000 2.077 144 D HA -0.105 4.535 4.640 0.000 0.000 0.196 144 D C 2.198 178.514 176.300 0.027 0.000 0.986 144 D CA 1.690 55.703 54.000 0.022 0.000 0.829 144 D CB -0.606 40.205 40.800 0.019 0.000 0.983 144 D HN 0.116 nan 8.370 nan 0.000 0.453 145 A N 1.148 123.987 122.820 0.033 0.000 1.972 145 A HA -0.049 4.271 4.320 0.000 0.000 0.219 145 A C 2.345 179.960 177.584 0.051 0.000 1.169 145 A CA 2.035 54.096 52.037 0.041 0.000 0.635 145 A CB -0.983 18.041 19.000 0.041 0.000 0.810 145 A HN 0.317 nan 8.150 nan 0.000 0.446 146 G N -0.453 108.381 108.800 0.056 0.000 2.422 146 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 146 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 146 G C 1.613 176.553 174.900 0.067 0.000 1.140 146 G CA 1.119 46.266 45.100 0.079 0.000 0.775 146 G HN 0.584 nan 8.290 nan 0.000 0.545 147 K N 0.206 120.628 120.400 0.036 0.000 2.057 147 K HA -0.067 4.253 4.320 0.000 0.000 0.206 147 K C 2.328 178.912 176.600 -0.026 0.000 1.050 147 K CA 1.465 57.759 56.287 0.012 0.000 0.935 147 K CB -0.093 32.409 32.500 0.004 0.000 0.715 147 K HN 0.247 nan 8.250 nan 0.000 0.439 148 E N 0.653 120.842 120.200 -0.019 0.000 2.007 148 E HA -0.184 4.166 4.350 0.000 0.000 0.194 148 E C 1.966 178.517 176.600 -0.081 0.000 0.999 148 E CA 1.705 58.075 56.400 -0.050 0.000 0.811 148 E CB -0.124 29.606 29.700 0.050 0.000 0.762 148 E HN 0.166 nan 8.360 nan 0.000 0.450 149 M N 0.063 119.669 119.600 0.010 0.000 2.108 149 M HA -0.134 4.346 4.480 0.000 0.000 0.257 149 M C 2.298 178.492 176.300 -0.177 0.000 1.071 149 M CA 1.855 57.109 55.300 -0.077 0.000 1.093 149 M CB -1.590 30.967 32.600 -0.070 0.000 1.345 149 M HN 0.364 nan 8.290 nan 0.000 0.403 150 G N 0.059 108.870 108.800 0.018 0.000 2.440 150 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 150 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 150 G C 1.589 176.496 174.900 0.012 0.000 1.154 150 G CA 1.434 46.614 45.100 0.134 0.000 0.767 150 G HN 0.477 nan 8.290 nan 0.000 0.552 151 V N -1.399 118.400 119.914 -0.192 0.000 2.490 151 V HA -0.183 3.937 4.120 0.000 0.000 0.250 151 V C 2.353 178.292 176.094 -0.258 0.000 1.061 151 V CA 1.774 63.905 62.300 -0.283 0.000 1.064 151 V CB -0.827 30.700 31.823 -0.493 0.000 0.670 151 V HN 0.366 nan 8.190 nan 0.000 0.461 152 Y N -0.560 119.724 120.300 -0.025 0.000 2.286 152 Y HA 0.189 4.739 4.550 0.000 0.000 0.293 152 Y C 2.245 178.175 175.900 0.050 0.000 1.124 152 Y CA 0.993 59.064 58.100 -0.048 0.000 1.178 152 Y CB -0.955 37.391 38.460 -0.190 0.000 1.010 152 Y HN 0.249 nan 8.280 nan 0.000 0.536 153 F N 0.663 120.722 119.950 0.182 0.000 2.134 153 F HA -0.176 4.351 4.527 0.000 0.000 0.299 153 F C 1.986 177.827 175.800 0.069 0.000 1.097 153 F CA 1.139 59.206 58.000 0.112 0.000 1.264 153 F CB -0.718 38.330 39.000 0.079 0.000 1.001 153 F HN 0.069 nan 8.300 nan 0.000 0.479 154 D N -1.615 118.937 120.400 0.253 0.000 2.183 154 D HA -0.198 4.442 4.640 0.000 0.000 0.203 154 D C 2.109 178.482 176.300 0.121 0.000 0.969 154 D CA 0.877 54.959 54.000 0.137 0.000 0.842 154 D CB -0.586 40.267 40.800 0.087 0.000 0.957 154 D HN 0.280 nan 8.370 nan 0.000 0.484 155 Y N 1.406 121.736 120.300 0.050 0.000 2.145 155 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 155 Y C 2.269 178.186 175.900 0.029 0.000 1.145 155 Y CA 1.273 59.400 58.100 0.045 0.000 1.148 155 Y CB -0.182 38.337 38.460 0.098 0.000 0.981 155 Y HN -0.113 nan 8.280 nan 0.000 0.507 156 I N -1.404 119.292 120.570 0.210 0.000 2.179 156 I HA -0.393 3.777 4.170 0.000 0.000 0.242 156 I C 2.488 178.567 176.117 -0.063 0.000 1.088 156 I CA 1.219 62.548 61.300 0.049 0.000 1.357 156 I CB -0.762 37.231 38.000 -0.011 0.000 1.051 156 I HN 0.304 nan 8.210 nan 0.000 0.409 157 C N 0.223 119.503 119.300 -0.033 0.000 2.393 157 C HA -0.182 4.278 4.460 0.000 0.000 0.276 157 C C 3.221 178.172 174.990 -0.065 0.000 1.215 157 C CA 1.458 60.445 59.018 -0.052 0.000 1.743 157 C CB -1.049 26.681 27.740 -0.015 0.000 2.044 157 C HN 0.498 nan 8.230 nan 0.000 0.464 158 S N 0.427 116.078 115.700 -0.083 0.000 2.383 158 S HA -0.095 4.375 4.470 0.000 0.000 0.229 158 S C 1.934 176.450 174.600 -0.141 0.000 1.030 158 S CA 1.510 59.639 58.200 -0.117 0.000 1.002 158 S CB -0.595 62.506 63.200 -0.165 0.000 0.829 158 S HN 0.802 nan 8.310 nan 0.000 0.467 159 G N 0.445 109.143 108.800 -0.170 0.000 2.598 159 G HA2 0.037 3.997 3.960 0.000 0.000 0.215 159 G HA3 0.037 3.997 3.960 0.000 0.000 0.215 159 G C 1.176 176.020 174.900 -0.092 0.000 1.131 159 G CA 0.150 45.161 45.100 -0.148 0.000 0.785 159 G HN 0.430 nan 8.290 nan 0.000 0.539 160 L N 0.633 121.812 121.223 -0.073 0.000 2.298 160 L HA 0.178 4.518 4.340 0.000 0.000 0.209 160 L C 1.542 178.406 176.870 -0.010 0.000 1.084 160 L CA 0.374 55.196 54.840 -0.030 0.000 0.816 160 L CB 0.009 42.064 42.059 -0.006 0.000 0.967 160 L HN 0.260 nan 8.230 nan 0.000 0.460 161 S N 0.000 115.684 115.700 -0.027 0.000 2.498 161 S HA 0.000 4.470 4.470 0.000 0.000 0.327 161 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 161 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517