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 2o3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEVYVLRLGH RPXXDKRIST HVALTARAFG AKGIYFDTED KSVFESVRDV DATA SEQUENCE VERWGGDFFI KAVSWKKLLR EFDGLKVHLT MYGIPLPQKL EEIKRADKVL DATA SEQUENCE VVVGXXXXPP EVYELCDLNI SIGTQPHSEV AALAVFLDRV LGKVFDISFD DATA SEQUENCE DAKIKVIPSE RGKRVVS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1 L CB 0.000 42.089 42.059 0.049 0.000 0.961 2 E N 3.271 123.526 120.200 0.092 0.000 2.195 2 E HA 0.806 5.155 4.350 -0.002 0.000 0.271 2 E C -1.355 175.268 176.600 0.038 0.000 0.923 2 E CA -0.899 55.520 56.400 0.031 0.000 0.790 2 E CB 2.674 32.423 29.700 0.082 0.000 1.155 2 E HN 0.434 nan 8.360 nan 0.000 0.402 3 V N 3.318 123.154 119.914 -0.131 0.000 2.735 3 V HA 0.432 4.551 4.120 -0.002 0.000 0.310 3 V C -1.368 174.564 176.094 -0.271 0.000 1.061 3 V CA -0.745 61.541 62.300 -0.024 0.000 0.913 3 V CB 1.143 33.021 31.823 0.093 0.000 1.005 3 V HN 0.590 nan 8.190 nan 0.000 0.428 4 Y N 1.971 122.343 120.300 0.120 0.000 2.477 4 Y HA 0.705 5.254 4.550 -0.002 0.000 0.347 4 Y C -0.194 175.711 175.900 0.009 0.000 0.981 4 Y CA -0.932 57.202 58.100 0.058 0.000 1.033 4 Y CB 2.325 40.900 38.460 0.191 0.000 1.245 4 Y HN 0.350 nan 8.280 nan 0.000 0.455 5 V N 4.025 124.014 119.914 0.124 0.000 2.513 5 V HA 0.418 4.537 4.120 -0.002 0.000 0.299 5 V C -0.981 175.146 176.094 0.055 0.000 1.035 5 V CA -0.811 61.511 62.300 0.038 0.000 0.889 5 V CB 1.827 33.649 31.823 -0.001 0.000 0.988 5 V HN 0.518 nan 8.190 nan 0.000 0.440 6 L N 5.333 126.547 121.223 -0.015 0.000 2.298 6 L HA 0.579 4.917 4.340 -0.002 0.000 0.284 6 L C -0.049 176.714 176.870 -0.179 0.000 1.013 6 L CA -0.154 54.665 54.840 -0.034 0.000 0.824 6 L CB 1.064 43.105 42.059 -0.029 0.000 1.221 6 L HN 0.514 nan 8.230 nan 0.000 0.418 7 R N 6.235 126.532 120.500 -0.338 0.000 2.280 7 R HA 0.412 4.751 4.340 -0.002 0.000 0.326 7 R C -1.375 174.689 176.300 -0.394 0.000 1.080 7 R CA -0.446 55.339 56.100 -0.526 0.000 1.002 7 R CB -0.050 29.543 30.300 -1.179 0.000 1.136 7 R HN 0.702 nan 8.270 nan 0.000 0.509 8 L N 2.106 123.158 121.223 -0.285 0.000 2.334 8 L HA 0.375 4.714 4.340 -0.002 0.000 0.277 8 L C 1.365 178.111 176.870 -0.207 0.000 1.075 8 L CA 0.032 54.693 54.840 -0.299 0.000 0.804 8 L CB 1.530 43.323 42.059 -0.443 0.000 1.174 8 L HN 0.873 nan 8.230 nan 0.000 0.438 9 G N 0.792 109.500 108.800 -0.155 0.000 2.157 9 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.239 9 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.239 9 G C 0.119 175.029 174.900 0.017 0.000 0.982 9 G CA 0.104 45.150 45.100 -0.090 0.000 0.650 9 G HN 0.864 nan 8.290 nan 0.000 0.527 10 H N 1.285 120.364 119.070 0.014 0.000 3.001 10 H HA 0.496 5.050 4.556 -0.002 0.000 0.334 10 H C 0.773 176.145 175.328 0.073 0.000 1.034 10 H CA 1.017 57.122 56.048 0.094 0.000 1.420 10 H CB 0.360 30.280 29.762 0.265 0.000 1.405 10 H HN 0.747 nan 8.280 nan 0.000 0.593 11 R N 4.225 124.392 120.500 -0.556 0.000 2.510 11 R HA 0.450 4.789 4.340 -0.002 0.000 0.287 11 R C -3.275 172.768 176.300 -0.429 0.000 1.084 11 R CA -1.987 53.839 56.100 -0.456 0.000 0.934 11 R CB 1.450 31.642 30.300 -0.179 0.000 1.201 11 R HN 0.421 nan 8.270 nan 0.000 0.431 16 K N 0.660 121.229 120.400 0.282 0.000 2.097 16 K HA -0.041 4.277 4.320 -0.002 0.000 0.206 16 K C 1.990 178.676 176.600 0.144 0.000 1.049 16 K CA 1.030 57.475 56.287 0.264 0.000 0.933 16 K CB 0.302 32.904 32.500 0.170 0.000 0.717 16 K HN -0.077 nan 8.250 nan 0.000 0.442 17 R N 0.411 120.966 120.500 0.092 0.000 2.140 17 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 17 R C 1.937 178.233 176.300 -0.006 0.000 1.059 17 R CA 0.469 56.598 56.100 0.049 0.000 1.000 17 R CB 0.240 30.531 30.300 -0.015 0.000 0.910 17 R HN 0.057 nan 8.270 nan 0.000 0.455 18 I N 0.138 120.694 120.570 -0.023 0.000 2.353 18 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 18 I C 1.701 177.876 176.117 0.096 0.000 1.119 18 I CA 1.027 62.310 61.300 -0.029 0.000 1.417 18 I CB -0.844 37.149 38.000 -0.012 0.000 1.078 18 I HN 0.093 nan 8.210 nan 0.000 0.421 19 S N 0.817 116.600 115.700 0.138 0.000 2.387 19 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 19 S C 2.068 176.790 174.600 0.203 0.000 1.026 19 S CA 1.663 59.972 58.200 0.182 0.000 0.972 19 S CB -0.267 63.001 63.200 0.113 0.000 0.814 19 S HN 0.479 nan 8.310 nan 0.000 0.477 20 T N 1.089 115.732 114.554 0.150 0.000 2.737 20 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 20 T C 1.568 176.338 174.700 0.116 0.000 1.038 20 T CA 1.479 63.649 62.100 0.117 0.000 1.144 20 T CB -0.485 68.443 68.868 0.101 0.000 0.866 20 T HN 0.392 nan 8.240 nan 0.000 0.434 21 H N 0.591 119.662 119.070 0.001 0.000 2.321 21 H HA -0.061 4.494 4.556 -0.002 0.000 0.295 21 H C 2.312 177.618 175.328 -0.035 0.000 1.102 21 H CA 1.362 57.396 56.048 -0.023 0.000 1.266 21 H CB -0.870 28.884 29.762 -0.015 0.000 1.363 21 H HN 0.102 nan 8.280 nan 0.000 0.492 22 V N 0.231 120.214 119.914 0.115 0.000 2.295 22 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 22 V C 2.552 178.654 176.094 0.014 0.000 1.049 22 V CA 1.816 64.135 62.300 0.031 0.000 1.024 22 V CB -1.028 30.801 31.823 0.010 0.000 0.648 22 V HN 0.611 nan 8.190 nan 0.000 0.447 23 A N -0.524 122.342 122.820 0.077 0.000 1.898 23 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 23 A C 2.161 179.660 177.584 -0.142 0.000 1.181 23 A CA 1.572 53.665 52.037 0.093 0.000 0.620 23 A CB -0.469 18.656 19.000 0.208 0.000 0.819 23 A HN 0.509 nan 8.150 nan 0.000 0.442 24 L N -0.827 120.299 121.223 -0.161 0.000 2.156 24 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 24 L C 2.657 179.391 176.870 -0.227 0.000 1.095 24 L CA 1.444 56.122 54.840 -0.271 0.000 0.770 24 L CB -0.838 41.074 42.059 -0.244 0.000 0.914 24 L HN 0.320 nan 8.230 nan 0.000 0.439 25 T N 0.179 114.647 114.554 -0.144 0.000 2.708 25 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 25 T C 2.097 176.763 174.700 -0.056 0.000 1.037 25 T CA 1.353 63.402 62.100 -0.085 0.000 1.146 25 T CB -0.195 68.574 68.868 -0.165 0.000 0.865 25 T HN 0.433 nan 8.240 nan 0.000 0.435 26 A N 1.969 124.725 122.820 -0.106 0.000 1.859 26 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 26 A C 2.283 179.795 177.584 -0.120 0.000 1.198 26 A CA 2.152 54.168 52.037 -0.035 0.000 0.629 26 A CB -0.759 18.296 19.000 0.091 0.000 0.830 26 A HN 0.443 nan 8.150 nan 0.000 0.446 27 R N -0.420 119.691 120.500 -0.647 0.000 2.097 27 R HA -0.183 4.156 4.340 -0.002 0.000 0.236 27 R C 2.300 178.458 176.300 -0.237 0.000 1.135 27 R CA 1.876 57.458 56.100 -0.863 0.000 0.934 27 R CB -0.561 28.856 30.300 -1.472 0.000 0.846 27 R HN 0.444 nan 8.270 nan 0.000 0.431 28 A N -0.418 122.305 122.820 -0.161 0.000 2.024 28 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 28 A C 1.736 179.255 177.584 -0.109 0.000 1.164 28 A CA 1.242 53.229 52.037 -0.084 0.000 0.643 28 A CB -0.464 18.484 19.000 -0.086 0.000 0.806 28 A HN 0.474 nan 8.150 nan 0.000 0.451 29 F N -1.758 118.103 119.950 -0.148 0.000 2.695 29 F HA 0.374 4.899 4.527 -0.002 0.000 0.303 29 F C 1.706 177.453 175.800 -0.088 0.000 1.091 29 F CA 0.793 58.715 58.000 -0.129 0.000 1.300 29 F CB 0.837 39.770 39.000 -0.111 0.000 1.071 29 F HN 0.367 nan 8.300 nan 0.000 0.578 30 G N 0.088 108.931 108.800 0.072 0.000 2.205 30 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.180 30 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.180 30 G C 0.315 175.251 174.900 0.060 0.000 1.004 30 G CA -0.365 44.761 45.100 0.042 0.000 0.670 30 G HN 0.486 nan 8.290 nan 0.000 0.496 31 A N 0.314 123.192 122.820 0.097 0.000 2.466 31 A HA 0.611 4.930 4.320 -0.002 0.000 0.238 31 A C 1.481 179.103 177.584 0.064 0.000 1.074 31 A CA 0.916 52.996 52.037 0.073 0.000 0.774 31 A CB 0.453 19.554 19.000 0.168 0.000 1.015 31 A HN 0.131 nan 8.150 nan 0.000 0.498 32 K N 0.709 120.964 120.400 -0.242 0.000 2.243 32 K HA 0.190 4.509 4.320 -0.002 0.000 0.201 32 K C 0.942 177.167 176.600 -0.625 0.000 1.051 32 K CA 1.202 57.321 56.287 -0.280 0.000 0.970 32 K CB -0.136 32.119 32.500 -0.408 0.000 0.755 32 K HN 0.982 nan 8.250 nan 0.000 0.465 33 G N 0.123 108.291 108.800 -1.055 0.000 2.430 33 G HA2 0.475 4.433 3.960 -0.002 0.000 0.300 33 G HA3 0.475 4.433 3.960 -0.002 0.000 0.300 33 G C -1.847 172.268 174.900 -1.308 0.000 1.330 33 G CA -0.698 43.017 45.100 -2.309 0.000 0.813 33 G HN 0.037 nan 8.290 nan 0.000 0.487 34 I N -0.443 119.404 120.570 -1.206 0.000 2.619 34 I HA 0.650 4.819 4.170 -0.002 0.000 0.292 34 I C -1.531 174.424 176.117 -0.270 0.000 1.100 34 I CA -1.115 59.937 61.300 -0.413 0.000 1.043 34 I CB 1.801 39.805 38.000 0.007 0.000 1.239 34 I HN 0.515 nan 8.210 nan 0.000 0.420 35 Y N 6.346 126.710 120.300 0.107 0.000 2.342 35 Y HA 0.527 5.076 4.550 -0.002 0.000 0.334 35 Y C -0.680 175.325 175.900 0.175 0.000 1.067 35 Y CA -0.311 57.911 58.100 0.204 0.000 1.128 35 Y CB 1.408 39.960 38.460 0.154 0.000 1.200 35 Y HN 0.336 nan 8.280 nan 0.000 0.464 36 F N 1.522 121.651 119.950 0.298 0.000 2.522 36 F HA 0.208 4.733 4.527 -0.002 0.000 0.324 36 F C 0.545 176.513 175.800 0.279 0.000 1.077 36 F CA -0.953 57.207 58.000 0.266 0.000 0.944 36 F CB 1.625 40.839 39.000 0.357 0.000 1.175 36 F HN 0.576 nan 8.300 nan 0.000 0.468 37 D N -0.186 120.428 120.400 0.357 0.000 2.319 37 D HA 0.085 4.724 4.640 -0.002 0.000 0.230 37 D C -0.014 176.480 176.300 0.323 0.000 1.094 37 D CA 0.302 54.504 54.000 0.337 0.000 0.856 37 D CB 0.304 41.239 40.800 0.226 0.000 0.915 37 D HN 0.355 nan 8.370 nan 0.000 0.517 38 T N -0.599 114.179 114.554 0.374 0.000 3.610 38 T HA 0.207 4.555 4.350 -0.002 0.000 0.419 38 T C -1.997 172.828 174.700 0.208 0.000 1.582 38 T CA -0.875 61.381 62.100 0.260 0.000 1.146 38 T CB 0.826 69.821 68.868 0.213 0.000 1.460 38 T HN 0.283 nan 8.240 nan 0.000 0.465 39 E N 3.415 123.575 120.200 -0.067 0.000 2.248 39 E HA 0.642 4.990 4.350 -0.002 0.000 0.272 39 E C -0.754 175.717 176.600 -0.215 0.000 1.008 39 E CA -0.801 55.309 56.400 -0.483 0.000 0.856 39 E CB 0.929 30.030 29.700 -0.998 0.000 1.120 39 E HN 0.513 nan 8.360 nan 0.000 0.397 40 D N 1.455 121.752 120.400 -0.172 0.000 4.353 40 D HA -0.145 4.494 4.640 -0.002 0.000 0.242 40 D C -0.199 175.831 176.300 -0.451 0.000 1.063 40 D CA 0.546 54.424 54.000 -0.204 0.000 1.224 40 D CB -0.010 40.814 40.800 0.039 0.000 0.831 40 D HN 0.732 nan 8.370 nan 0.000 0.405 41 K N 0.586 120.836 120.400 -0.250 0.000 2.323 41 K HA 0.067 4.385 4.320 -0.002 0.000 0.197 41 K C 2.068 178.651 176.600 -0.028 0.000 1.043 41 K CA 0.106 56.287 56.287 -0.176 0.000 0.997 41 K CB 0.167 32.598 32.500 -0.115 0.000 0.807 41 K HN 0.097 nan 8.250 nan 0.000 0.497 42 S N 1.087 116.781 115.700 -0.010 0.000 2.353 42 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 42 S C 2.047 176.678 174.600 0.051 0.000 1.035 42 S CA 1.318 59.536 58.200 0.029 0.000 1.025 42 S CB -0.111 63.113 63.200 0.040 0.000 0.902 42 S HN 0.046 nan 8.310 nan 0.000 0.440 43 V N 0.961 120.905 119.914 0.050 0.000 2.379 43 V HA -0.097 4.022 4.120 -0.002 0.000 0.245 43 V C 1.988 178.146 176.094 0.106 0.000 1.044 43 V CA 1.475 63.798 62.300 0.040 0.000 1.036 43 V CB -0.808 30.962 31.823 -0.088 0.000 0.664 43 V HN 0.382 nan 8.190 nan 0.000 0.453 44 F N 0.874 120.711 119.950 -0.189 0.000 2.161 44 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 44 F C 2.415 178.181 175.800 -0.057 0.000 1.089 44 F CA 1.407 59.324 58.000 -0.138 0.000 1.282 44 F CB -0.721 38.204 39.000 -0.125 0.000 1.010 44 F HN 0.263 nan 8.300 nan 0.000 0.485 45 E N -0.448 119.842 120.200 0.149 0.000 2.016 45 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 45 E C 2.388 179.022 176.600 0.056 0.000 0.985 45 E CA 1.359 57.810 56.400 0.085 0.000 0.802 45 E CB -0.334 29.404 29.700 0.064 0.000 0.762 45 E HN 0.165 nan 8.360 nan 0.000 0.448 46 S N 0.566 116.295 115.700 0.049 0.000 2.381 46 S HA -0.197 4.271 4.470 -0.002 0.000 0.230 46 S C 2.139 176.748 174.600 0.015 0.000 1.052 46 S CA 1.367 59.586 58.200 0.032 0.000 1.068 46 S CB -0.282 62.936 63.200 0.030 0.000 0.918 46 S HN 0.069 nan 8.310 nan 0.000 0.448 47 V N 1.036 120.953 119.914 0.005 0.000 2.488 47 V HA -0.056 4.062 4.120 -0.002 0.000 0.246 47 V C 2.338 178.441 176.094 0.014 0.000 1.046 47 V CA 1.449 63.743 62.300 -0.010 0.000 1.053 47 V CB -0.533 31.276 31.823 -0.023 0.000 0.679 47 V HN 0.330 nan 8.190 nan 0.000 0.458 48 R N -0.112 120.404 120.500 0.026 0.000 2.115 48 R HA -0.114 4.224 4.340 -0.002 0.000 0.230 48 R C 2.085 178.410 176.300 0.042 0.000 1.111 48 R CA 1.340 57.464 56.100 0.039 0.000 0.976 48 R CB -0.313 30.015 30.300 0.047 0.000 0.870 48 R HN 0.522 nan 8.270 nan 0.000 0.445 49 D N 0.068 120.494 120.400 0.045 0.000 2.104 49 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 49 D C 1.895 178.247 176.300 0.088 0.000 0.994 49 D CA 1.355 55.389 54.000 0.057 0.000 0.830 49 D CB -0.007 40.828 40.800 0.058 0.000 0.959 49 D HN 0.028 nan 8.370 nan 0.000 0.452 50 V N 0.971 120.933 119.914 0.080 0.000 2.307 50 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 50 V C 2.746 178.906 176.094 0.110 0.000 1.045 50 V CA 0.924 63.301 62.300 0.130 0.000 1.024 50 V CB -0.475 31.314 31.823 -0.057 0.000 0.651 50 V HN 0.034 nan 8.190 nan 0.000 0.449 51 V N -0.201 119.721 119.914 0.012 0.000 2.324 51 V HA -0.262 3.857 4.120 -0.002 0.000 0.250 51 V C 2.616 178.700 176.094 -0.015 0.000 1.060 51 V CA 1.997 64.276 62.300 -0.034 0.000 1.042 51 V CB -0.644 31.183 31.823 0.008 0.000 0.650 51 V HN 0.551 nan 8.190 nan 0.000 0.450 52 E N 0.180 120.393 120.200 0.022 0.000 2.028 52 E HA -0.151 4.197 4.350 -0.002 0.000 0.191 52 E C 2.468 179.065 176.600 -0.005 0.000 0.988 52 E CA 1.192 57.598 56.400 0.010 0.000 0.799 52 E CB -0.269 29.441 29.700 0.016 0.000 0.755 52 E HN 0.576 nan 8.360 nan 0.000 0.447 53 R N -0.656 119.853 120.500 0.015 0.000 2.073 53 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 53 R C 2.007 178.182 176.300 -0.208 0.000 1.134 53 R CA 1.559 57.593 56.100 -0.110 0.000 0.952 53 R CB -0.235 29.991 30.300 -0.122 0.000 0.850 53 R HN 0.238 nan 8.270 nan 0.000 0.433 54 W N -0.150 121.095 121.300 -0.092 0.000 3.177 54 W HA 0.344 5.002 4.660 -0.002 0.000 0.309 54 W C 0.585 176.989 176.519 -0.193 0.000 1.224 54 W CA 0.727 58.012 57.345 -0.100 0.000 1.718 54 W CB 0.597 29.992 29.460 -0.108 0.000 1.078 54 W HN 0.268 nan 8.180 nan 0.000 0.618 55 G N 0.143 108.891 108.800 -0.087 0.000 2.663 55 G HA2 0.401 4.359 3.960 -0.002 0.000 0.686 55 G HA3 0.401 4.359 3.960 -0.002 0.000 0.686 55 G C 0.122 174.672 174.900 -0.583 0.000 1.288 55 G CA -0.641 44.342 45.100 -0.195 0.000 0.836 55 G HN 1.048 nan 8.290 nan 0.000 0.584 56 G N -0.461 108.198 108.800 -0.234 0.000 2.760 56 G HA2 0.412 4.371 3.960 -0.002 0.000 0.246 56 G HA3 0.412 4.371 3.960 -0.002 0.000 0.246 56 G C -0.012 174.876 174.900 -0.021 0.000 1.359 56 G CA 0.754 45.796 45.100 -0.096 0.000 0.861 56 G HN 2.549 nan 8.290 nan 0.000 0.541 57 D N -1.849 118.605 120.400 0.089 0.000 2.720 57 D HA 0.398 5.037 4.640 -0.002 0.000 0.285 57 D C 0.251 176.648 176.300 0.162 0.000 1.359 57 D CA -0.563 53.506 54.000 0.115 0.000 0.818 57 D CB -0.174 40.700 40.800 0.125 0.000 1.108 57 D HN 0.552 nan 8.370 nan 0.000 0.474 58 F N 2.628 122.563 119.950 -0.025 0.000 2.612 58 F HA 0.221 4.747 4.527 -0.002 0.000 0.389 58 F C -0.151 175.615 175.800 -0.058 0.000 1.055 58 F CA -0.498 57.442 58.000 -0.099 0.000 1.232 58 F CB 0.189 39.096 39.000 -0.155 0.000 1.044 58 F HN 0.060 nan 8.300 nan 0.000 0.560 59 F N 6.096 125.660 119.950 -0.643 0.000 2.509 59 F HA 0.767 5.293 4.527 -0.002 0.000 0.334 59 F C -1.165 174.223 175.800 -0.687 0.000 1.060 59 F CA -1.609 56.099 58.000 -0.486 0.000 0.997 59 F CB 1.052 39.865 39.000 -0.312 0.000 1.271 59 F HN 0.398 nan 8.300 nan 0.000 0.488 60 I N 2.197 122.655 120.570 -0.187 0.000 2.571 60 I HA 0.473 4.642 4.170 -0.002 0.000 0.289 60 I C -1.759 174.161 176.117 -0.328 0.000 1.115 60 I CA -0.500 60.579 61.300 -0.368 0.000 1.045 60 I CB 1.697 39.367 38.000 -0.549 0.000 1.238 60 I HN 0.949 nan 8.210 nan 0.000 0.424 61 K N 6.099 126.425 120.400 -0.123 0.000 2.546 61 K HA 0.852 5.170 4.320 -0.002 0.000 0.264 61 K C -1.772 175.107 176.600 0.466 0.000 0.937 61 K CA -0.821 55.582 56.287 0.193 0.000 0.833 61 K CB 1.826 34.455 32.500 0.216 0.000 1.378 61 K HN 0.530 nan 8.250 nan 0.000 0.432 62 A N 1.929 125.117 122.820 0.612 0.000 2.363 62 A HA 0.618 4.937 4.320 -0.002 0.000 0.270 62 A C 0.065 177.857 177.584 0.347 0.000 1.121 62 A CA -0.138 52.200 52.037 0.501 0.000 0.800 62 A CB 0.244 19.450 19.000 0.342 0.000 1.052 62 A HN 0.989 nan 8.150 nan 0.000 0.493 63 V N -0.243 119.863 119.914 0.320 0.000 3.182 63 V HA 0.796 4.915 4.120 -0.002 0.000 0.308 63 V C 0.133 176.327 176.094 0.167 0.000 1.240 63 V CA -0.367 62.052 62.300 0.198 0.000 1.063 63 V CB 1.340 33.243 31.823 0.132 0.000 1.076 63 V HN 1.087 nan 8.190 nan 0.000 0.446 64 S N 2.511 118.253 115.700 0.071 0.000 2.430 64 S HA 0.165 4.634 4.470 -0.002 0.000 0.282 64 S C 0.949 175.534 174.600 -0.025 0.000 1.186 64 S CA -0.051 58.151 58.200 0.004 0.000 1.060 64 S CB -0.123 63.027 63.200 -0.083 0.000 0.966 64 S HN 1.074 nan 8.310 nan 0.000 0.501 65 W N 5.267 126.565 121.300 -0.005 0.000 2.363 65 W HA -0.090 4.570 4.660 -0.001 0.000 0.296 65 W C 1.331 177.816 176.519 -0.058 0.000 1.212 65 W CA 0.919 58.244 57.345 -0.034 0.000 1.260 65 W CB -0.728 28.717 29.460 -0.024 0.000 1.131 65 W HN 0.656 nan 8.180 nan 0.000 0.530 66 K N 1.297 121.194 120.400 -0.838 0.000 2.097 66 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 66 K C 2.401 178.802 176.600 -0.332 0.000 1.050 66 K CA 1.705 57.542 56.287 -0.750 0.000 0.938 66 K CB -0.262 31.617 32.500 -1.035 0.000 0.718 66 K HN -0.001 nan 8.250 nan 0.000 0.442 67 K N 0.660 120.894 120.400 -0.275 0.000 2.009 67 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 67 K C 2.127 178.658 176.600 -0.116 0.000 1.049 67 K CA 1.433 57.622 56.287 -0.163 0.000 0.929 67 K CB -0.191 32.228 32.500 -0.134 0.000 0.714 67 K HN 0.079 nan 8.250 nan 0.000 0.440 68 L N 1.211 122.364 121.223 -0.117 0.000 1.989 68 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 68 L C 2.067 178.900 176.870 -0.060 0.000 1.071 68 L CA 1.493 56.257 54.840 -0.128 0.000 0.749 68 L CB -0.662 41.270 42.059 -0.211 0.000 0.890 68 L HN 0.202 nan 8.230 nan 0.000 0.431 69 L N -0.312 120.886 121.223 -0.041 0.000 2.187 69 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 69 L C 2.711 179.587 176.870 0.011 0.000 1.100 69 L CA 1.683 56.520 54.840 -0.005 0.000 0.765 69 L CB -0.803 41.273 42.059 0.030 0.000 0.904 69 L HN 0.312 nan 8.230 nan 0.000 0.437 70 R N -0.939 119.546 120.500 -0.026 0.000 2.161 70 R HA -0.042 4.296 4.340 -0.002 0.000 0.213 70 R C 1.828 178.128 176.300 -0.001 0.000 1.055 70 R CA 1.065 57.152 56.100 -0.022 0.000 0.996 70 R CB 0.123 30.386 30.300 -0.063 0.000 0.901 70 R HN 0.585 nan 8.270 nan 0.000 0.456 71 E N -0.475 119.728 120.200 0.005 0.000 2.340 71 E HA -0.012 4.336 4.350 -0.002 0.000 0.198 71 E C 0.057 176.676 176.600 0.031 0.000 0.961 71 E CA -0.319 56.083 56.400 0.002 0.000 0.905 71 E CB -0.133 29.548 29.700 -0.030 0.000 0.884 71 E HN 0.041 nan 8.360 nan 0.000 0.491 72 F N 3.067 122.972 119.950 -0.077 0.000 2.590 72 F HA -0.018 4.508 4.527 -0.002 0.000 0.389 72 F C 0.346 176.134 175.800 -0.021 0.000 1.049 72 F CA 1.364 59.330 58.000 -0.057 0.000 1.199 72 F CB 0.409 39.372 39.000 -0.062 0.000 1.058 72 F HN 0.043 nan 8.300 nan 0.000 0.556 73 D N 2.635 122.949 120.400 -0.144 0.000 2.880 73 D HA -0.045 4.594 4.640 -0.002 0.000 0.190 73 D C -0.264 175.640 176.300 -0.660 0.000 0.883 73 D CA 1.026 54.745 54.000 -0.469 0.000 0.962 73 D CB -1.361 39.084 40.800 -0.593 0.000 1.050 73 D HN 1.031 nan 8.370 nan 0.000 0.459 74 G N -1.068 107.530 108.800 -0.336 0.000 2.325 74 G HA2 0.422 4.381 3.960 -0.002 0.000 0.295 74 G HA3 0.422 4.381 3.960 -0.002 0.000 0.295 74 G C -1.791 173.293 174.900 0.306 0.000 1.274 74 G CA -0.391 44.691 45.100 -0.030 0.000 0.857 74 G HN 0.503 nan 8.290 nan 0.000 0.499 75 L N 0.452 121.880 121.223 0.340 0.000 2.380 75 L HA 0.650 4.989 4.340 -0.002 0.000 0.273 75 L C 0.122 177.163 176.870 0.286 0.000 1.138 75 L CA -0.100 54.901 54.840 0.269 0.000 0.832 75 L CB 0.541 42.721 42.059 0.201 0.000 1.124 75 L HN 0.439 nan 8.230 nan 0.000 0.454 76 K N 4.573 125.080 120.400 0.178 0.000 2.265 76 K HA 0.597 4.916 4.320 -0.002 0.000 0.267 76 K C -1.384 175.236 176.600 0.034 0.000 0.994 76 K CA -0.704 55.621 56.287 0.064 0.000 0.860 76 K CB 1.922 34.451 32.500 0.048 0.000 1.099 76 K HN 0.406 nan 8.250 nan 0.000 0.448 77 V N 2.893 122.794 119.914 -0.022 0.000 2.540 77 V HA 0.213 4.332 4.120 -0.002 0.000 0.302 77 V C -0.578 175.454 176.094 -0.102 0.000 1.035 77 V CA -0.840 61.428 62.300 -0.054 0.000 0.873 77 V CB 1.543 33.314 31.823 -0.086 0.000 0.992 77 V HN 0.787 nan 8.190 nan 0.000 0.428 78 H N 5.426 124.371 119.070 -0.209 0.000 2.638 78 H HA 0.500 5.055 4.556 -0.002 0.000 0.317 78 H C -1.140 174.031 175.328 -0.262 0.000 1.006 78 H CA -0.883 55.008 56.048 -0.261 0.000 1.222 78 H CB 1.279 30.864 29.762 -0.294 0.000 1.419 78 H HN 0.532 nan 8.280 nan 0.000 0.489 79 L N 5.457 126.417 121.223 -0.437 0.000 2.325 79 L HA 0.171 4.510 4.340 -0.002 0.000 0.284 79 L C 0.372 176.894 176.870 -0.580 0.000 1.089 79 L CA 0.106 54.681 54.840 -0.443 0.000 0.836 79 L CB 1.132 42.987 42.059 -0.339 0.000 1.184 79 L HN 0.565 nan 8.230 nan 0.000 0.444 80 T N 2.926 117.178 114.554 -0.503 0.000 2.993 80 T HA 0.190 4.538 4.350 -0.002 0.000 0.312 80 T C 0.598 175.184 174.700 -0.190 0.000 1.115 80 T CA -0.645 61.220 62.100 -0.391 0.000 1.027 80 T CB 1.460 70.029 68.868 -0.498 0.000 1.116 80 T HN 0.662 nan 8.240 nan 0.000 0.464 81 M N 3.715 123.188 119.600 -0.211 0.000 2.195 81 M HA -0.098 4.380 4.480 -0.002 0.000 0.260 81 M C 0.245 176.383 176.300 -0.270 0.000 1.066 81 M CA 1.982 57.103 55.300 -0.297 0.000 1.089 81 M CB -0.154 32.160 32.600 -0.478 0.000 1.377 81 M HN 0.840 nan 8.290 nan 0.000 0.411 82 Y N 0.033 120.344 120.300 0.019 0.000 2.471 82 Y HA 0.340 4.889 4.550 -0.002 0.000 0.286 82 Y C 1.440 177.379 175.900 0.066 0.000 1.188 82 Y CA -0.060 58.072 58.100 0.053 0.000 1.286 82 Y CB -0.672 37.839 38.460 0.084 0.000 1.072 82 Y HN 0.216 nan 8.280 nan 0.000 0.517 83 G N -0.064 108.818 108.800 0.136 0.000 2.557 83 G HA2 0.427 4.386 3.960 -0.002 0.000 0.302 83 G HA3 0.427 4.386 3.960 -0.002 0.000 0.302 83 G C -0.380 174.557 174.900 0.062 0.000 1.311 83 G CA -0.735 44.423 45.100 0.097 0.000 1.030 83 G HN -0.049 nan 8.290 nan 0.000 0.509 84 I N 1.590 122.195 120.570 0.059 0.000 2.496 84 I HA 0.161 4.330 4.170 -0.002 0.000 0.285 84 I C -1.964 174.180 176.117 0.046 0.000 1.080 84 I CA -1.712 59.620 61.300 0.053 0.000 1.404 84 I CB 1.018 39.052 38.000 0.057 0.000 1.403 84 I HN 0.129 nan 8.210 nan 0.000 0.539 85 P HA -0.082 nan 4.420 nan 0.000 0.261 85 P C 0.869 178.202 177.300 0.055 0.000 1.173 85 P CA -0.057 63.068 63.100 0.042 0.000 0.760 85 P CB 0.546 32.266 31.700 0.033 0.000 0.783 86 L N 7.822 129.087 121.223 0.070 0.000 2.034 86 L HA -0.169 4.170 4.340 -0.002 0.000 0.217 86 L C -0.857 176.048 176.870 0.058 0.000 1.077 86 L CA 2.811 57.706 54.840 0.091 0.000 0.769 86 L CB -2.191 39.938 42.059 0.116 0.000 0.890 86 L HN 0.418 nan 8.230 nan 0.000 0.435 87 P HA -0.176 nan 4.420 nan 0.000 0.220 87 P C 1.485 178.802 177.300 0.028 0.000 1.148 87 P CA 1.256 64.371 63.100 0.026 0.000 0.803 87 P CB -0.107 31.605 31.700 0.020 0.000 0.782 88 Q N -0.492 119.329 119.800 0.035 0.000 2.170 88 Q HA -0.119 4.219 4.340 -0.002 0.000 0.203 88 Q C 1.325 177.349 176.000 0.041 0.000 0.976 88 Q CA 1.059 56.883 55.803 0.035 0.000 0.858 88 Q CB -0.019 28.742 28.738 0.038 0.000 0.907 88 Q HN 0.282 nan 8.270 nan 0.000 0.433 89 K N -0.351 120.080 120.400 0.052 0.000 2.374 89 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 89 K C 1.583 178.218 176.600 0.058 0.000 1.040 89 K CA -0.091 56.233 56.287 0.061 0.000 1.085 89 K CB 0.451 32.999 32.500 0.081 0.000 0.873 89 K HN 0.068 nan 8.250 nan 0.000 0.539 90 L N 2.556 123.803 121.223 0.040 0.000 1.990 90 L HA -0.200 4.138 4.340 -0.002 0.000 0.213 90 L C 2.304 179.181 176.870 0.011 0.000 1.072 90 L CA 2.042 56.889 54.840 0.012 0.000 0.755 90 L CB -0.390 41.663 42.059 -0.009 0.000 0.889 90 L HN 0.230 nan 8.230 nan 0.000 0.432 91 E N -0.746 119.463 120.200 0.016 0.000 2.097 91 E HA -0.328 4.021 4.350 -0.002 0.000 0.196 91 E C 2.158 178.774 176.600 0.027 0.000 1.000 91 E CA 1.722 58.132 56.400 0.016 0.000 0.804 91 E CB -0.216 29.494 29.700 0.017 0.000 0.740 91 E HN 0.676 nan 8.360 nan 0.000 0.454 92 E N -0.010 120.212 120.200 0.038 0.000 2.150 92 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 92 E C 2.007 178.646 176.600 0.064 0.000 0.985 92 E CA 1.035 57.465 56.400 0.050 0.000 0.814 92 E CB -0.063 29.670 29.700 0.055 0.000 0.752 92 E HN 0.359 nan 8.360 nan 0.000 0.466 93 I N 0.832 121.443 120.570 0.069 0.000 2.353 93 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 93 I C 2.379 178.531 176.117 0.059 0.000 1.119 93 I CA 0.974 62.328 61.300 0.090 0.000 1.417 93 I CB -0.040 38.027 38.000 0.112 0.000 1.078 93 I HN -0.017 nan 8.210 nan 0.000 0.421 94 K N 0.312 120.726 120.400 0.024 0.000 2.288 94 K HA -0.044 4.275 4.320 -0.002 0.000 0.201 94 K C 2.062 178.680 176.600 0.030 0.000 1.048 94 K CA 0.662 56.956 56.287 0.011 0.000 0.956 94 K CB -0.020 32.477 32.500 -0.006 0.000 0.746 94 K HN 0.219 nan 8.250 nan 0.000 0.461 95 R N 0.571 121.094 120.500 0.039 0.000 2.280 95 R HA 0.063 4.402 4.340 -0.002 0.000 0.207 95 R C 0.575 176.907 176.300 0.053 0.000 1.043 95 R CA 0.026 56.150 56.100 0.041 0.000 1.006 95 R CB 0.071 30.395 30.300 0.040 0.000 0.885 95 R HN 0.068 nan 8.270 nan 0.000 0.467 96 A N 0.781 123.644 122.820 0.071 0.000 2.313 96 A HA 0.058 4.377 4.320 -0.002 0.000 0.261 96 A C 0.381 178.016 177.584 0.086 0.000 1.090 96 A CA -0.307 51.785 52.037 0.091 0.000 0.807 96 A CB 0.456 19.536 19.000 0.133 0.000 1.055 96 A HN 0.134 nan 8.150 nan 0.000 0.492 97 D N -0.358 120.095 120.400 0.088 0.000 2.262 97 D HA 0.089 4.728 4.640 -0.002 0.000 0.212 97 D C 0.161 176.540 176.300 0.133 0.000 0.964 97 D CA 1.027 55.078 54.000 0.085 0.000 0.875 97 D CB 0.385 41.218 40.800 0.056 0.000 0.996 97 D HN 0.458 nan 8.370 nan 0.000 0.497 98 K N 0.814 121.320 120.400 0.176 0.000 2.513 98 K HA 0.434 4.753 4.320 -0.002 0.000 0.251 98 K C -1.649 175.245 176.600 0.490 0.000 0.939 98 K CA -0.417 56.063 56.287 0.322 0.000 0.793 98 K CB 3.115 35.726 32.500 0.185 0.000 1.241 98 K HN -0.268 nan 8.250 nan 0.000 0.431 99 V N 4.280 124.537 119.914 0.571 0.000 2.588 99 V HA 0.434 4.553 4.120 -0.002 0.000 0.304 99 V C -1.016 175.246 176.094 0.280 0.000 1.042 99 V CA -0.986 61.581 62.300 0.445 0.000 0.877 99 V CB 1.613 33.631 31.823 0.325 0.000 0.996 99 V HN 0.609 nan 8.190 nan 0.000 0.425 100 L N 5.610 126.747 121.223 -0.144 0.000 2.280 100 L HA 0.676 5.015 4.340 -0.002 0.000 0.287 100 L C -0.417 176.348 176.870 -0.175 0.000 1.023 100 L CA -0.042 54.545 54.840 -0.421 0.000 0.819 100 L CB 1.557 42.984 42.059 -1.053 0.000 1.212 100 L HN 0.551 nan 8.230 nan 0.000 0.420 101 V N 6.845 126.696 119.914 -0.105 0.000 2.394 101 V HA 0.561 4.680 4.120 -0.002 0.000 0.282 101 V C -0.675 175.313 176.094 -0.178 0.000 1.031 101 V CA -0.396 61.781 62.300 -0.206 0.000 0.881 101 V CB 1.848 33.440 31.823 -0.386 0.000 0.982 101 V HN 0.522 nan 8.190 nan 0.000 0.451 102 V N 7.470 127.282 119.914 -0.170 0.000 2.394 102 V HA 0.573 4.692 4.120 -0.002 0.000 0.282 102 V C -0.174 175.873 176.094 -0.079 0.000 1.031 102 V CA -0.289 61.939 62.300 -0.119 0.000 0.881 102 V CB 1.638 33.385 31.823 -0.128 0.000 0.982 102 V HN 0.904 nan 8.190 nan 0.000 0.451 103 V N 2.094 121.937 119.914 -0.118 0.000 2.525 103 V HA 0.986 5.105 4.120 -0.002 0.000 0.299 103 V C 0.225 176.244 176.094 -0.124 0.000 1.034 103 V CA -0.219 62.012 62.300 -0.115 0.000 0.863 103 V CB 1.157 32.893 31.823 -0.145 0.000 0.999 103 V HN 0.851 nan 8.190 nan 0.000 0.423 110 P HA -0.266 nan 4.420 nan 0.000 0.218 110 P C 1.266 178.673 177.300 0.180 0.000 1.154 110 P CA 1.456 64.630 63.100 0.123 0.000 0.872 110 P CB 0.269 31.995 31.700 0.043 0.000 0.790 111 E N -0.588 119.705 120.200 0.155 0.000 2.427 111 E HA -0.054 4.295 4.350 -0.002 0.000 0.196 111 E C 1.713 178.394 176.600 0.136 0.000 1.028 111 E CA 0.713 57.200 56.400 0.145 0.000 0.864 111 E CB -1.073 28.706 29.700 0.133 0.000 0.813 111 E HN 0.113 nan 8.360 nan 0.000 0.514 112 V N 0.686 120.654 119.914 0.090 0.000 2.490 112 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 112 V C 1.798 177.787 176.094 -0.175 0.000 1.061 112 V CA 1.678 63.904 62.300 -0.124 0.000 1.064 112 V CB -0.913 30.640 31.823 -0.450 0.000 0.670 112 V HN 0.209 nan 8.190 nan 0.000 0.461 113 Y N -0.151 120.120 120.300 -0.048 0.000 2.373 113 Y HA -0.078 4.470 4.550 -0.002 0.000 0.293 113 Y C 2.627 178.550 175.900 0.038 0.000 1.129 113 Y CA 1.103 59.230 58.100 0.044 0.000 1.226 113 Y CB 0.105 38.596 38.460 0.053 0.000 1.000 113 Y HN 0.242 nan 8.280 nan 0.000 0.549 114 E N -0.329 119.970 120.200 0.166 0.000 2.166 114 E HA 0.011 4.360 4.350 -0.002 0.000 0.192 114 E C 2.091 178.734 176.600 0.071 0.000 0.967 114 E CA 0.560 57.024 56.400 0.106 0.000 0.840 114 E CB -0.194 29.557 29.700 0.084 0.000 0.795 114 E HN 0.454 nan 8.360 nan 0.000 0.470 115 L N 0.375 121.632 121.223 0.057 0.000 2.240 115 L HA -0.007 4.332 4.340 -0.002 0.000 0.211 115 L C 1.223 178.115 176.870 0.036 0.000 1.106 115 L CA 0.151 55.016 54.840 0.041 0.000 0.793 115 L CB -0.047 42.037 42.059 0.041 0.000 0.927 115 L HN -0.026 nan 8.230 nan 0.000 0.446 116 C N 0.639 119.953 119.300 0.022 0.000 2.605 116 C HA 0.014 4.472 4.460 -0.002 0.000 0.404 116 C C 1.815 176.837 174.990 0.052 0.000 1.284 116 C CA -0.868 58.164 59.018 0.023 0.000 2.199 116 C CB 0.779 28.516 27.740 -0.004 0.000 2.647 116 C HN 0.416 nan 8.230 nan 0.000 0.604 117 D N 0.747 121.184 120.400 0.063 0.000 2.117 117 D HA 0.009 4.648 4.640 -0.002 0.000 0.198 117 D C 0.143 176.487 176.300 0.073 0.000 0.982 117 D CA 1.478 55.522 54.000 0.073 0.000 0.828 117 D CB 0.152 41.005 40.800 0.088 0.000 0.967 117 D HN 0.459 nan 8.370 nan 0.000 0.464 118 L N 0.427 121.693 121.223 0.070 0.000 2.388 118 L HA 0.372 4.711 4.340 -0.002 0.000 0.264 118 L C -0.491 176.412 176.870 0.054 0.000 0.998 118 L CA -0.826 54.056 54.840 0.070 0.000 0.817 118 L CB 2.324 44.430 42.059 0.078 0.000 1.338 118 L HN -0.283 nan 8.230 nan 0.000 0.414 119 N N 3.423 122.158 118.700 0.059 0.000 2.476 119 N HA 0.528 5.267 4.740 -0.002 0.000 0.257 119 N C -1.235 174.276 175.510 0.002 0.000 0.970 119 N CA -0.425 52.638 53.050 0.021 0.000 0.938 119 N CB 2.343 40.898 38.487 0.113 0.000 1.144 119 N HN 0.303 nan 8.380 nan 0.000 0.500 120 I N 1.295 121.824 120.570 -0.068 0.000 2.530 120 I HA 0.315 4.483 4.170 -0.002 0.000 0.297 120 I C 0.617 176.694 176.117 -0.066 0.000 1.011 120 I CA -0.801 60.484 61.300 -0.025 0.000 1.107 120 I CB 1.630 39.642 38.000 0.021 0.000 1.285 120 I HN 0.368 nan 8.210 nan 0.000 0.436 121 S N 5.867 121.558 115.700 -0.014 0.000 2.532 121 S HA 0.682 5.151 4.470 -0.002 0.000 0.301 121 S C -0.562 174.053 174.600 0.026 0.000 1.083 121 S CA -0.740 57.445 58.200 -0.024 0.000 1.025 121 S CB 2.231 65.415 63.200 -0.026 0.000 1.056 121 S HN 0.332 nan 8.310 nan 0.000 0.494 122 I N 2.589 123.188 120.570 0.048 0.000 2.417 122 I HA 0.460 4.628 4.170 -0.002 0.000 0.283 122 I C 1.171 177.368 176.117 0.133 0.000 1.121 122 I CA 0.439 61.802 61.300 0.106 0.000 1.211 122 I CB -0.842 37.252 38.000 0.156 0.000 1.492 122 I HN 1.203 nan 8.210 nan 0.000 0.522 123 G N 4.176 113.013 108.800 0.062 0.000 2.856 123 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.674 123 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.674 123 G C 0.337 175.255 174.900 0.030 0.000 1.519 123 G CA -0.051 45.075 45.100 0.043 0.000 0.940 123 G HN 0.658 nan 8.290 nan 0.000 0.564 124 T N -1.777 112.778 114.554 0.002 0.000 3.243 124 T HA 0.495 4.844 4.350 -0.002 0.000 0.264 124 T C 0.356 175.026 174.700 -0.050 0.000 1.000 124 T CA 0.097 62.170 62.100 -0.045 0.000 0.901 124 T CB 0.509 69.353 68.868 -0.039 0.000 1.083 124 T HN 0.608 nan 8.240 nan 0.000 0.559 125 Q N 2.583 122.387 119.800 0.006 0.000 2.257 125 Q HA 0.466 4.805 4.340 -0.002 0.000 0.262 125 Q C -2.704 173.309 176.000 0.021 0.000 0.997 125 Q CA -2.608 53.205 55.803 0.015 0.000 0.873 125 Q CB 1.711 30.475 28.738 0.043 0.000 1.312 125 Q HN 0.218 nan 8.270 nan 0.000 0.450 126 P HA 0.085 nan 4.420 nan 0.000 0.271 126 P C -0.768 176.551 177.300 0.031 0.000 1.216 126 P CA 0.486 63.548 63.100 -0.064 0.000 0.771 126 P CB 0.755 32.423 31.700 -0.053 0.000 0.864 127 H N -0.172 118.862 119.070 -0.061 0.000 4.622 127 H HA 0.572 5.127 4.556 -0.002 0.000 0.390 127 H C -0.954 174.345 175.328 -0.048 0.000 1.183 127 H CA -0.624 55.395 56.048 -0.048 0.000 0.474 127 H CB 0.012 29.747 29.762 -0.045 0.000 1.211 127 H HN 0.340 nan 8.280 nan 0.000 0.689 128 S N 0.031 115.786 115.700 0.093 0.000 2.500 128 S HA 0.168 4.637 4.470 -0.002 0.000 0.301 128 S C 0.688 175.259 174.600 -0.049 0.000 1.092 128 S CA -0.255 57.963 58.200 0.029 0.000 1.030 128 S CB 1.331 64.590 63.200 0.098 0.000 1.031 128 S HN 0.728 nan 8.310 nan 0.000 0.483 129 E N 3.754 123.901 120.200 -0.089 0.000 2.268 129 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 129 E C 1.421 177.984 176.600 -0.062 0.000 0.995 129 E CA 1.121 57.462 56.400 -0.098 0.000 0.836 129 E CB -0.407 29.233 29.700 -0.099 0.000 0.763 129 E HN 0.452 nan 8.360 nan 0.000 0.491 130 V N 1.838 121.736 119.914 -0.027 0.000 2.379 130 V HA -0.145 3.973 4.120 -0.002 0.000 0.245 130 V C 2.683 178.748 176.094 -0.049 0.000 1.044 130 V CA 1.737 64.020 62.300 -0.029 0.000 1.036 130 V CB -0.714 31.127 31.823 0.029 0.000 0.664 130 V HN 0.426 nan 8.190 nan 0.000 0.453 131 A N 0.048 122.884 122.820 0.027 0.000 1.929 131 A HA 0.007 4.325 4.320 -0.002 0.000 0.216 131 A C 2.420 180.038 177.584 0.056 0.000 1.176 131 A CA 1.776 53.834 52.037 0.034 0.000 0.628 131 A CB -0.703 18.352 19.000 0.092 0.000 0.816 131 A HN 0.523 nan 8.150 nan 0.000 0.444 132 A N -0.266 122.633 122.820 0.132 0.000 1.865 132 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 132 A C 2.139 179.732 177.584 0.014 0.000 1.191 132 A CA 1.799 53.897 52.037 0.101 0.000 0.623 132 A CB -0.754 18.228 19.000 -0.030 0.000 0.826 132 A HN 0.637 nan 8.150 nan 0.000 0.444 133 L N -0.272 120.915 121.223 -0.060 0.000 2.042 133 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 133 L C 2.736 179.491 176.870 -0.192 0.000 1.076 133 L CA 2.153 56.940 54.840 -0.089 0.000 0.749 133 L CB -0.711 41.270 42.059 -0.130 0.000 0.893 133 L HN 0.377 nan 8.230 nan 0.000 0.432 134 A N -1.362 121.246 122.820 -0.354 0.000 1.908 134 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 134 A C 2.255 179.614 177.584 -0.375 0.000 1.181 134 A CA 2.165 53.752 52.037 -0.750 0.000 0.627 134 A CB -1.036 17.628 19.000 -0.560 0.000 0.818 134 A HN 0.304 nan 8.150 nan 0.000 0.445 135 V N -1.432 118.414 119.914 -0.113 0.000 2.379 135 V HA -0.157 3.961 4.120 -0.002 0.000 0.245 135 V C 2.190 178.312 176.094 0.048 0.000 1.044 135 V CA 1.753 64.056 62.300 0.004 0.000 1.036 135 V CB -0.945 30.891 31.823 0.022 0.000 0.664 135 V HN 0.608 nan 8.190 nan 0.000 0.453 136 F N 1.008 120.921 119.950 -0.062 0.000 2.025 136 F HA -0.259 4.267 4.527 -0.002 0.000 0.297 136 F C 2.094 177.888 175.800 -0.010 0.000 1.132 136 F CA 2.077 60.056 58.000 -0.035 0.000 1.191 136 F CB -0.440 38.531 39.000 -0.049 0.000 0.963 136 F HN 0.018 nan 8.300 nan 0.000 0.481 137 L N -0.044 121.215 121.223 0.059 0.000 2.127 137 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 137 L C 2.123 179.043 176.870 0.082 0.000 1.089 137 L CA 1.683 56.546 54.840 0.037 0.000 0.757 137 L CB -0.923 41.222 42.059 0.144 0.000 0.899 137 L HN 0.262 nan 8.230 nan 0.000 0.434 138 D N 0.223 120.714 120.400 0.152 0.000 2.117 138 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 138 D C 2.333 178.651 176.300 0.030 0.000 0.982 138 D CA 1.231 55.327 54.000 0.160 0.000 0.828 138 D CB 0.148 41.083 40.800 0.224 0.000 0.967 138 D HN 0.090 nan 8.370 nan 0.000 0.464 139 R N -0.454 120.022 120.500 -0.041 0.000 2.193 139 R HA 0.049 4.388 4.340 -0.002 0.000 0.213 139 R C 1.984 178.196 176.300 -0.147 0.000 1.055 139 R CA 0.384 56.438 56.100 -0.077 0.000 0.995 139 R CB 0.269 30.522 30.300 -0.078 0.000 0.893 139 R HN 0.208 nan 8.270 nan 0.000 0.459 140 V N 0.627 120.391 119.914 -0.251 0.000 2.436 140 V HA -0.062 4.057 4.120 -0.002 0.000 0.240 140 V C 2.038 178.044 176.094 -0.147 0.000 1.040 140 V CA 1.148 63.268 62.300 -0.300 0.000 1.052 140 V CB -0.068 31.366 31.823 -0.648 0.000 0.707 140 V HN 0.166 nan 8.190 nan 0.000 0.469 141 L N 0.232 121.394 121.223 -0.100 0.000 2.298 141 L HA 0.339 4.678 4.340 -0.002 0.000 0.209 141 L C 1.777 178.629 176.870 -0.030 0.000 1.084 141 L CA 0.967 55.781 54.840 -0.044 0.000 0.816 141 L CB -0.591 41.458 42.059 -0.017 0.000 0.967 141 L HN 0.547 nan 8.230 nan 0.000 0.460 142 G N 0.944 109.733 108.800 -0.019 0.000 2.249 142 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.273 142 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.273 142 G C 0.812 175.703 174.900 -0.016 0.000 1.036 142 G CA 0.834 45.933 45.100 -0.001 0.000 0.824 142 G HN 0.413 nan 8.290 nan 0.000 0.504 143 K N -1.106 119.253 120.400 -0.068 0.000 2.370 143 K HA 0.326 4.644 4.320 -0.002 0.000 0.194 143 K C 2.380 178.835 176.600 -0.241 0.000 1.070 143 K CA 0.447 56.664 56.287 -0.116 0.000 0.998 143 K CB 0.299 32.734 32.500 -0.109 0.000 0.911 143 K HN 0.239 nan 8.250 nan 0.000 0.533 144 V N 1.310 120.956 119.914 -0.447 0.000 2.313 144 V HA -0.302 3.816 4.120 -0.002 0.000 0.253 144 V C 1.575 177.260 176.094 -0.682 0.000 1.070 144 V CA 2.014 63.816 62.300 -0.830 0.000 1.057 144 V CB -0.338 30.569 31.823 -1.527 0.000 0.653 144 V HN 0.187 nan 8.190 nan 0.000 0.450 145 F N 0.124 119.930 119.950 -0.239 0.000 2.367 145 F HA 0.029 4.554 4.527 -0.002 0.000 0.298 145 F C 2.080 177.793 175.800 -0.144 0.000 1.094 145 F CA 1.347 59.246 58.000 -0.169 0.000 1.409 145 F CB -0.425 38.502 39.000 -0.122 0.000 1.064 145 F HN 0.254 nan 8.300 nan 0.000 0.528 146 D N -0.051 120.344 120.400 -0.008 0.000 2.350 146 D HA 0.121 4.759 4.640 -0.002 0.000 0.213 146 D C 0.763 176.984 176.300 -0.133 0.000 1.031 146 D CA 0.278 54.248 54.000 -0.049 0.000 0.861 146 D CB 0.099 40.874 40.800 -0.040 0.000 0.926 146 D HN 0.131 nan 8.370 nan 0.000 0.520 147 I N 1.841 122.289 120.570 -0.203 0.000 2.587 147 I HA -0.031 4.138 4.170 -0.002 0.000 0.284 147 I C 0.547 176.453 176.117 -0.353 0.000 1.134 147 I CA 0.393 61.498 61.300 -0.324 0.000 1.410 147 I CB 0.217 38.008 38.000 -0.348 0.000 1.392 147 I HN -0.069 nan 8.210 nan 0.000 0.545 148 S N 6.031 121.431 115.700 -0.499 0.000 2.638 148 S HA 0.716 5.185 4.470 -0.002 0.000 0.274 148 S C -1.023 173.179 174.600 -0.663 0.000 1.157 148 S CA -0.896 57.044 58.200 -0.434 0.000 0.826 148 S CB 1.894 65.011 63.200 -0.138 0.000 1.139 148 S HN 0.285 nan 8.310 nan 0.000 0.474 149 F N 1.081 121.053 119.950 0.037 0.000 2.536 149 F HA 0.435 4.961 4.527 -0.002 0.000 0.322 149 F C 0.676 176.494 175.800 0.031 0.000 1.144 149 F CA -0.935 57.089 58.000 0.039 0.000 0.924 149 F CB 1.767 40.801 39.000 0.058 0.000 1.181 149 F HN 0.547 nan 8.300 nan 0.000 0.438 150 D N 1.070 121.569 120.400 0.164 0.000 2.178 150 D HA -0.143 4.496 4.640 -0.002 0.000 0.202 150 D C 1.360 177.720 176.300 0.100 0.000 0.974 150 D CA 1.313 55.374 54.000 0.101 0.000 0.841 150 D CB 0.030 40.870 40.800 0.066 0.000 0.953 150 D HN 0.576 nan 8.370 nan 0.000 0.478 151 D N 0.845 121.323 120.400 0.130 0.000 2.228 151 D HA -0.070 4.569 4.640 -0.002 0.000 0.203 151 D C 0.606 176.942 176.300 0.060 0.000 0.988 151 D CA 0.455 54.508 54.000 0.088 0.000 0.864 151 D CB -0.240 40.614 40.800 0.090 0.000 0.928 151 D HN 0.117 nan 8.370 nan 0.000 0.469 152 A N 0.284 123.160 122.820 0.092 0.000 2.531 152 A HA 0.025 4.344 4.320 -0.002 0.000 0.236 152 A C 1.098 178.662 177.584 -0.034 0.000 1.062 152 A CA 0.240 52.304 52.037 0.045 0.000 0.760 152 A CB 0.368 19.439 19.000 0.119 0.000 0.995 152 A HN 0.097 nan 8.150 nan 0.000 0.501 153 K N 1.149 121.484 120.400 -0.107 0.000 2.354 153 K HA 0.321 4.640 4.320 -0.002 0.000 0.194 153 K C -0.473 175.985 176.600 -0.237 0.000 1.045 153 K CA 0.572 56.775 56.287 -0.140 0.000 1.026 153 K CB 0.406 32.830 32.500 -0.126 0.000 0.866 153 K HN 0.695 nan 8.250 nan 0.000 0.530 154 I N 1.703 122.035 120.570 -0.397 0.000 2.447 154 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 154 I C -0.968 174.847 176.117 -0.504 0.000 1.023 154 I CA -0.709 60.243 61.300 -0.580 0.000 1.083 154 I CB 1.899 39.270 38.000 -1.049 0.000 1.245 154 I HN -0.153 nan 8.210 nan 0.000 0.434 155 K N 4.778 125.031 120.400 -0.245 0.000 2.318 155 K HA 0.686 5.005 4.320 -0.002 0.000 0.249 155 K C -1.159 175.452 176.600 0.017 0.000 0.942 155 K CA -0.838 55.428 56.287 -0.036 0.000 0.808 155 K CB 3.104 35.613 32.500 0.015 0.000 1.189 155 K HN 0.200 nan 8.250 nan 0.000 0.428 156 V N 3.587 123.598 119.914 0.162 0.000 2.509 156 V HA 0.349 4.468 4.120 -0.002 0.000 0.284 156 V C -0.176 175.967 176.094 0.082 0.000 1.047 156 V CA -0.647 61.735 62.300 0.138 0.000 0.952 156 V CB 1.084 33.028 31.823 0.202 0.000 0.988 156 V HN 0.557 nan 8.190 nan 0.000 0.469 157 I N 6.485 127.087 120.570 0.053 0.000 2.339 157 I HA 0.379 4.547 4.170 -0.002 0.000 0.290 157 I C -2.310 173.829 176.117 0.037 0.000 0.994 157 I CA -1.947 59.374 61.300 0.036 0.000 1.191 157 I CB 1.634 39.647 38.000 0.021 0.000 1.343 157 I HN 0.444 nan 8.210 nan 0.000 0.458 158 P HA 0.105 nan 4.420 nan 0.000 0.266 158 P C -0.808 176.504 177.300 0.020 0.000 1.195 158 P CA -0.010 63.108 63.100 0.030 0.000 0.768 158 P CB 0.618 32.334 31.700 0.026 0.000 0.838 159 S N 0.003 115.714 115.700 0.019 0.000 2.579 159 S HA 0.305 4.774 4.470 -0.002 0.000 0.272 159 S C 0.733 175.340 174.600 0.011 0.000 1.141 159 S CA -0.866 57.342 58.200 0.013 0.000 0.843 159 S CB 1.570 64.778 63.200 0.013 0.000 1.122 159 S HN 0.372 nan 8.310 nan 0.000 0.468 160 E N 1.202 121.406 120.200 0.007 0.000 2.097 160 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 160 E C 1.057 177.662 176.600 0.007 0.000 1.000 160 E CA 1.513 57.916 56.400 0.005 0.000 0.804 160 E CB -0.142 29.559 29.700 0.002 0.000 0.740 160 E HN 0.731 nan 8.360 nan 0.000 0.454 161 R N -1.078 119.428 120.500 0.009 0.000 2.486 161 R HA 0.292 4.630 4.340 -0.002 0.000 0.388 161 R C 0.276 176.584 176.300 0.012 0.000 0.810 161 R CA -0.083 56.023 56.100 0.010 0.000 1.057 161 R CB 0.147 30.452 30.300 0.008 0.000 1.670 161 R HN -0.005 nan 8.270 nan 0.000 0.551 162 G N 1.022 109.830 108.800 0.014 0.000 2.705 162 G HA2 0.508 4.467 3.960 -0.002 0.000 0.299 162 G HA3 0.508 4.467 3.960 -0.002 0.000 0.299 162 G C -1.025 173.888 174.900 0.022 0.000 1.315 162 G CA -0.866 44.243 45.100 0.016 0.000 1.045 162 G HN 0.046 nan 8.290 nan 0.000 0.517 163 K N 0.411 120.825 120.400 0.024 0.000 2.562 163 K HA 0.286 4.604 4.320 -0.002 0.000 0.206 163 K C -0.254 176.364 176.600 0.030 0.000 1.033 163 K CA -0.328 55.979 56.287 0.033 0.000 1.029 163 K CB 1.539 34.060 32.500 0.035 0.000 1.393 163 K HN 0.309 nan 8.250 nan 0.000 0.539 164 R N 2.219 122.737 120.500 0.031 0.000 2.207 164 R HA 0.407 4.746 4.340 -0.002 0.000 0.334 164 R C -1.196 175.119 176.300 0.025 0.000 1.013 164 R CA -0.429 55.684 56.100 0.022 0.000 0.858 164 R CB 1.105 31.416 30.300 0.019 0.000 1.094 164 R HN 0.200 nan 8.270 nan 0.000 0.457 165 V N 5.585 125.504 119.914 0.009 0.000 2.735 165 V HA 0.441 4.560 4.120 -0.002 0.000 0.310 165 V C -1.069 175.005 176.094 -0.033 0.000 1.061 165 V CA -0.722 61.572 62.300 -0.010 0.000 0.913 165 V CB 2.224 34.033 31.823 -0.022 0.000 1.005 165 V HN 0.527 nan 8.190 nan 0.000 0.428 166 V N 6.198 126.083 119.914 -0.049 0.000 2.483 166 V HA 0.796 4.915 4.120 -0.002 0.000 0.295 166 V C 0.072 176.110 176.094 -0.093 0.000 1.035 166 V CA 0.294 62.562 62.300 -0.054 0.000 0.896 166 V CB 2.009 33.812 31.823 -0.033 0.000 0.986 166 V HN 1.028 nan 8.190 nan 0.000 0.447 167 S N 0.000 115.651 115.700 -0.082 0.000 2.498 167 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 167 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 167 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517