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 1vpm_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXIQSYPVER SRTIQTRLVL PPDTNHLGTI FGGKVLAYID EIAALTAXKH DATA SEQUENCE ANSAVVTASI DSVDFKSSAT VGDALELEGF VTHTGRTSXE VYVRVHSNNL DATA SEQUENCE LTGERTLTTE SFLTXVAVDE SGKPKPVPQV EPQTEEEKRL YETAPARKEN DATA SEQUENCE RKKR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.306 175.328 -0.037 0.000 0.993 0 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 0 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 3 Q N 3.181 122.881 119.800 -0.166 0.000 2.395 3 Q HA 0.349 4.689 4.340 0.000 0.000 0.271 3 Q C -0.243 175.647 176.000 -0.184 0.000 1.026 3 Q CA 0.172 55.899 55.803 -0.127 0.000 0.900 3 Q CB 0.765 29.454 28.738 -0.082 0.000 1.266 3 Q HN 0.162 nan 8.270 nan 0.000 0.430 4 S N 0.964 116.607 115.700 -0.096 0.000 2.624 4 S HA 0.310 4.780 4.470 0.000 0.000 0.263 4 S C -0.839 173.771 174.600 0.015 0.000 1.287 4 S CA -0.490 57.670 58.200 -0.066 0.000 0.990 4 S CB 0.278 63.489 63.200 0.019 0.000 0.950 4 S HN 0.441 nan 8.310 nan 0.000 0.561 5 Y N 1.690 122.023 120.300 0.055 0.000 2.377 5 Y HA 0.424 4.975 4.550 0.000 0.000 0.339 5 Y C -2.138 173.831 175.900 0.116 0.000 1.011 5 Y CA -3.080 55.055 58.100 0.057 0.000 1.093 5 Y CB 0.578 39.034 38.460 -0.006 0.000 1.201 5 Y HN 0.382 nan 8.280 nan 0.000 0.455 6 P HA 0.029 nan 4.420 nan 0.000 0.272 6 P C 0.932 178.327 177.300 0.158 0.000 1.223 6 P CA 0.012 63.194 63.100 0.135 0.000 0.784 6 P CB 1.448 33.187 31.700 0.065 0.000 0.923 7 V N 1.326 121.308 119.914 0.113 0.000 2.380 7 V HA -0.249 3.871 4.120 0.000 0.000 0.251 7 V C 2.538 178.676 176.094 0.074 0.000 1.063 7 V CA 2.370 64.736 62.300 0.110 0.000 1.055 7 V CB -1.315 30.535 31.823 0.046 0.000 0.657 7 V HN 0.600 nan 8.190 nan 0.000 0.455 8 E N 0.351 120.563 120.200 0.020 0.000 2.209 8 E HA -0.229 4.121 4.350 0.000 0.000 0.196 8 E C 2.280 178.889 176.600 0.015 0.000 0.993 8 E CA 1.232 57.630 56.400 -0.003 0.000 0.819 8 E CB -0.383 29.303 29.700 -0.023 0.000 0.745 8 E HN 0.491 nan 8.360 nan 0.000 0.477 9 R N -0.223 120.290 120.500 0.022 0.000 2.103 9 R HA -0.152 4.188 4.340 0.000 0.000 0.242 9 R C 1.687 177.998 176.300 0.018 0.000 1.142 9 R CA 1.963 58.050 56.100 -0.022 0.000 0.960 9 R CB -0.239 30.008 30.300 -0.089 0.000 0.858 9 R HN 0.309 nan 8.270 nan 0.000 0.439 10 S N -0.864 114.892 115.700 0.093 0.000 2.603 10 S HA 0.129 4.599 4.470 0.000 0.000 0.232 10 S C 0.538 175.215 174.600 0.127 0.000 1.016 10 S CA -0.683 57.589 58.200 0.119 0.000 0.976 10 S CB 0.113 63.435 63.200 0.203 0.000 0.921 10 S HN 0.270 nan 8.310 nan 0.000 0.516 11 R N 1.741 122.315 120.500 0.124 0.000 2.538 11 R HA 0.213 4.553 4.340 0.000 0.000 0.282 11 R C -1.051 175.314 176.300 0.107 0.000 1.009 11 R CA 0.863 57.053 56.100 0.151 0.000 1.063 11 R CB 0.062 30.414 30.300 0.088 0.000 0.945 11 R HN 0.200 nan 8.270 nan 0.000 0.414 12 T N 5.640 120.267 114.554 0.121 0.000 2.893 12 T HA 0.485 4.835 4.350 0.000 0.000 0.293 12 T C -0.787 173.952 174.700 0.066 0.000 1.027 12 T CA -0.670 61.474 62.100 0.074 0.000 0.988 12 T CB 1.296 70.202 68.868 0.063 0.000 1.043 12 T HN 0.341 nan 8.240 nan 0.000 0.461 13 I N 2.763 123.356 120.570 0.040 0.000 2.509 13 I HA 0.475 4.645 4.170 0.000 0.000 0.293 13 I C -0.087 176.033 176.117 0.005 0.000 1.020 13 I CA -0.812 60.504 61.300 0.026 0.000 1.088 13 I CB 1.904 39.916 38.000 0.020 0.000 1.267 13 I HN 0.635 nan 8.210 nan 0.000 0.430 14 Q N 3.287 123.082 119.800 -0.009 0.000 2.397 14 Q HA 0.721 5.061 4.340 0.000 0.000 0.275 14 Q C -1.152 174.820 176.000 -0.048 0.000 1.090 14 Q CA -0.774 55.007 55.803 -0.036 0.000 0.809 14 Q CB 3.215 31.920 28.738 -0.055 0.000 1.362 14 Q HN 0.609 nan 8.270 nan 0.000 0.431 15 T N 1.921 116.437 114.554 -0.064 0.000 2.921 15 T HA 0.653 5.003 4.350 0.000 0.000 0.297 15 T C -1.197 173.445 174.700 -0.098 0.000 1.013 15 T CA -0.954 61.106 62.100 -0.067 0.000 0.990 15 T CB 1.032 69.875 68.868 -0.042 0.000 1.023 15 T HN 0.619 nan 8.240 nan 0.000 0.447 16 R N 1.532 121.959 120.500 -0.122 0.000 2.584 16 R HA 0.680 5.020 4.340 0.000 0.000 0.276 16 R C -1.624 174.619 176.300 -0.096 0.000 1.046 16 R CA -1.126 54.889 56.100 -0.143 0.000 0.906 16 R CB 1.093 31.223 30.300 -0.284 0.000 1.215 16 R HN 0.351 nan 8.270 nan 0.000 0.449 17 L N 2.182 123.369 121.223 -0.061 0.000 2.416 17 L HA 0.190 4.530 4.340 0.000 0.000 0.272 17 L C -0.384 176.477 176.870 -0.014 0.000 1.161 17 L CA -0.149 54.673 54.840 -0.030 0.000 0.845 17 L CB 1.507 43.555 42.059 -0.019 0.000 1.119 17 L HN 0.527 nan 8.230 nan 0.000 0.464 18 V N 6.719 126.635 119.914 0.002 0.000 2.427 18 V HA 0.221 4.341 4.120 0.000 0.000 0.268 18 V C 0.474 176.582 176.094 0.023 0.000 1.046 18 V CA -0.207 62.110 62.300 0.029 0.000 0.970 18 V CB 0.451 32.286 31.823 0.020 0.000 1.001 18 V HN 0.557 nan 8.190 nan 0.000 0.476 19 L N 6.447 127.696 121.223 0.043 0.000 2.304 19 L HA 0.471 4.811 4.340 0.000 0.000 0.268 19 L C -1.490 175.398 176.870 0.031 0.000 1.010 19 L CA -1.923 52.937 54.840 0.033 0.000 0.813 19 L CB 1.691 43.774 42.059 0.040 0.000 1.315 19 L HN 0.303 nan 8.230 nan 0.000 0.445 20 P HA -0.070 nan 4.420 nan 0.000 0.218 20 P C -1.598 175.734 177.300 0.053 0.000 1.148 20 P CA 1.171 64.283 63.100 0.020 0.000 0.822 20 P CB -0.762 30.952 31.700 0.022 0.000 0.784 21 P HA -0.132 nan 4.420 nan 0.000 0.219 21 P C 0.776 178.187 177.300 0.185 0.000 1.146 21 P CA 1.390 64.558 63.100 0.114 0.000 0.808 21 P CB -0.425 31.328 31.700 0.090 0.000 0.779 22 D N -1.755 118.731 120.400 0.143 0.000 2.349 22 D HA 0.035 4.675 4.640 0.000 0.000 0.224 22 D C 0.365 176.687 176.300 0.035 0.000 1.029 22 D CA 0.875 54.977 54.000 0.170 0.000 0.879 22 D CB -0.013 40.867 40.800 0.134 0.000 0.906 22 D HN 0.144 nan 8.370 nan 0.000 0.528 23 T N 0.868 115.324 114.554 -0.165 0.000 2.893 23 T HA 0.253 4.603 4.350 0.000 0.000 0.291 23 T C -0.049 174.083 174.700 -0.947 0.000 1.028 23 T CA -0.957 60.802 62.100 -0.568 0.000 0.995 23 T CB 1.972 70.698 68.868 -0.237 0.000 1.051 23 T HN 0.062 nan 8.240 nan 0.000 0.470 24 N N 0.840 118.822 118.700 -1.198 0.000 2.381 24 N HA 0.079 4.819 4.740 0.000 0.000 0.254 24 N C 0.960 176.281 175.510 -0.315 0.000 1.264 24 N CA -0.178 52.463 53.050 -0.681 0.000 0.942 24 N CB 0.136 38.277 38.487 -0.576 0.000 1.190 24 N HN 0.843 nan 8.380 nan 0.000 0.495 25 H N -0.801 118.228 119.070 -0.069 0.000 2.543 25 H HA 0.027 4.583 4.556 0.000 0.000 0.286 25 H C 0.886 176.181 175.328 -0.056 0.000 1.037 25 H CA 1.217 57.243 56.048 -0.038 0.000 1.250 25 H CB -0.400 29.362 29.762 0.001 0.000 1.373 25 H HN 0.479 nan 8.280 nan 0.000 0.580 26 L N 0.030 121.096 121.223 -0.261 0.000 2.611 26 L HA 0.317 4.657 4.340 0.000 0.000 0.229 26 L C 1.554 178.349 176.870 -0.125 0.000 1.137 26 L CA 0.326 55.093 54.840 -0.121 0.000 0.901 26 L CB 0.043 42.002 42.059 -0.168 0.000 1.098 26 L HN 0.699 nan 8.230 nan 0.000 0.456 27 G N 0.005 108.712 108.800 -0.155 0.000 2.159 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 27 G C 0.370 175.162 174.900 -0.180 0.000 0.977 27 G CA 0.379 45.393 45.100 -0.143 0.000 0.652 27 G HN 0.299 nan 8.290 nan 0.000 0.531 28 T N 0.784 115.192 114.554 -0.244 0.000 2.856 28 T HA 0.517 4.867 4.350 0.000 0.000 0.292 28 T C 0.834 175.317 174.700 -0.361 0.000 0.980 28 T CA -0.241 61.711 62.100 -0.247 0.000 1.091 28 T CB 1.441 70.174 68.868 -0.225 0.000 0.936 28 T HN 0.457 nan 8.240 nan 0.000 0.503 29 I N 3.552 123.963 120.570 -0.265 0.000 2.752 29 I HA 0.158 4.328 4.170 0.000 0.000 0.287 29 I C -0.351 175.573 176.117 -0.322 0.000 1.188 29 I CA -0.408 60.731 61.300 -0.267 0.000 1.427 29 I CB 0.270 38.211 38.000 -0.097 0.000 1.365 29 I HN 0.459 nan 8.210 nan 0.000 0.585 30 F N 5.953 125.820 119.950 -0.138 0.000 2.529 30 F HA 0.176 4.703 4.527 -0.000 0.000 0.365 30 F C 1.652 177.300 175.800 -0.253 0.000 1.102 30 F CA 0.296 58.187 58.000 -0.182 0.000 1.271 30 F CB 0.581 39.499 39.000 -0.136 0.000 1.120 30 F HN 0.601 nan 8.300 nan 0.000 0.579 31 G N 2.187 110.886 108.800 -0.167 0.000 2.469 31 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 31 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 31 G C 1.806 176.668 174.900 -0.064 0.000 1.136 31 G CA 0.887 45.729 45.100 -0.430 0.000 0.759 31 G HN 0.911 nan 8.290 nan 0.000 0.562 32 G N 0.489 109.280 108.800 -0.016 0.000 2.432 32 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 32 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 32 G C 1.865 176.716 174.900 -0.081 0.000 1.135 32 G CA 1.029 46.107 45.100 -0.036 0.000 0.767 32 G HN 0.336 nan 8.290 nan 0.000 0.550 33 K N 0.359 120.715 120.400 -0.074 0.000 2.057 33 K HA 0.001 4.321 4.320 0.000 0.000 0.206 33 K C 2.649 179.047 176.600 -0.337 0.000 1.050 33 K CA 0.822 56.958 56.287 -0.252 0.000 0.935 33 K CB -0.804 31.633 32.500 -0.105 0.000 0.715 33 K HN 0.278 nan 8.250 nan 0.000 0.439 34 V N 2.217 122.104 119.914 -0.047 0.000 2.343 34 V HA -0.227 3.893 4.120 0.000 0.000 0.247 34 V C 2.486 178.643 176.094 0.105 0.000 1.051 34 V CA 1.469 63.841 62.300 0.119 0.000 1.036 34 V CB -0.544 31.432 31.823 0.255 0.000 0.654 34 V HN 0.192 nan 8.190 nan 0.000 0.451 35 L N 0.161 121.444 121.223 0.100 0.000 2.046 35 L HA -0.169 4.171 4.340 0.000 0.000 0.208 35 L C 2.766 179.632 176.870 -0.006 0.000 1.077 35 L CA 1.613 56.495 54.840 0.069 0.000 0.747 35 L CB -0.842 41.271 42.059 0.089 0.000 0.896 35 L HN 0.364 nan 8.230 nan 0.000 0.432 36 A N -0.609 122.152 122.820 -0.098 0.000 1.902 36 A HA -0.231 4.089 4.320 0.000 0.000 0.217 36 A C 2.036 179.592 177.584 -0.047 0.000 1.181 36 A CA 1.532 53.494 52.037 -0.126 0.000 0.623 36 A CB -0.777 18.080 19.000 -0.237 0.000 0.818 36 A HN 0.366 nan 8.150 nan 0.000 0.443 37 Y N -0.216 120.101 120.300 0.029 0.000 2.242 37 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 37 Y C 2.174 178.074 175.900 0.001 0.000 1.137 37 Y CA 0.345 58.456 58.100 0.017 0.000 1.181 37 Y CB -0.741 37.732 38.460 0.022 0.000 0.989 37 Y HN 0.228 nan 8.280 nan 0.000 0.527 38 I N -0.072 120.576 120.570 0.130 0.000 2.179 38 I HA -0.318 3.852 4.170 0.000 0.000 0.242 38 I C 2.172 178.301 176.117 0.020 0.000 1.088 38 I CA 2.020 63.342 61.300 0.037 0.000 1.357 38 I CB -0.326 37.671 38.000 -0.005 0.000 1.051 38 I HN 0.134 nan 8.210 nan 0.000 0.409 39 D N 0.575 120.991 120.400 0.027 0.000 2.117 39 D HA -0.265 4.375 4.640 0.000 0.000 0.197 39 D C 2.129 178.452 176.300 0.038 0.000 0.987 39 D CA 1.301 55.315 54.000 0.022 0.000 0.829 39 D CB 0.035 40.845 40.800 0.016 0.000 0.961 39 D HN 0.306 nan 8.370 nan 0.000 0.460 40 E N -0.090 120.149 120.200 0.065 0.000 2.058 40 E HA -0.201 4.149 4.350 0.000 0.000 0.194 40 E C 2.265 178.899 176.600 0.058 0.000 0.997 40 E CA 0.864 57.309 56.400 0.076 0.000 0.801 40 E CB -0.249 29.529 29.700 0.130 0.000 0.746 40 E HN 0.450 nan 8.360 nan 0.000 0.450 41 I N 0.286 120.888 120.570 0.053 0.000 2.315 41 I HA -0.212 3.958 4.170 0.000 0.000 0.248 41 I C 2.293 178.422 176.117 0.021 0.000 1.117 41 I CA 1.138 62.456 61.300 0.030 0.000 1.404 41 I CB -0.130 37.878 38.000 0.013 0.000 1.071 41 I HN 0.223 nan 8.210 nan 0.000 0.419 42 A N 0.645 123.471 122.820 0.009 0.000 1.902 42 A HA -0.177 4.144 4.320 0.000 0.000 0.217 42 A C 2.469 180.074 177.584 0.034 0.000 1.181 42 A CA 1.725 53.767 52.037 0.009 0.000 0.623 42 A CB -0.975 18.022 19.000 -0.005 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 A N -0.263 122.579 122.820 0.037 0.000 1.877 43 A HA -0.076 4.244 4.320 0.000 0.000 0.216 43 A C 2.188 179.803 177.584 0.051 0.000 1.186 43 A CA 1.561 53.625 52.037 0.044 0.000 0.620 43 A CB -0.686 18.338 19.000 0.040 0.000 0.822 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -0.686 120.566 121.223 0.048 0.000 2.042 44 L HA -0.203 4.137 4.340 0.000 0.000 0.210 44 L C 2.858 179.767 176.870 0.064 0.000 1.076 44 L CA 1.927 56.796 54.840 0.049 0.000 0.749 44 L CB -0.759 41.325 42.059 0.042 0.000 0.893 44 L HN 0.385 nan 8.230 nan 0.000 0.432 45 T N -0.313 114.282 114.554 0.070 0.000 2.708 45 T HA -0.052 4.298 4.350 0.000 0.000 0.266 45 T C 1.074 175.849 174.700 0.125 0.000 1.037 45 T CA 0.843 63.000 62.100 0.095 0.000 1.146 45 T CB -0.247 68.673 68.868 0.088 0.000 0.865 45 T HN 0.416 nan 8.240 nan 0.000 0.435 49 H N 1.088 120.207 119.070 0.082 0.000 2.343 49 H HA 0.198 4.754 4.556 0.000 0.000 0.303 49 H C 1.607 177.057 175.328 0.203 0.000 1.068 49 H CA 2.084 58.219 56.048 0.145 0.000 1.359 49 H CB 0.307 30.159 29.762 0.150 0.000 1.402 49 H HN 0.233 nan 8.280 nan 0.000 0.515 50 A N -0.312 122.590 122.820 0.138 0.000 2.195 50 A HA 0.091 4.412 4.320 0.000 0.000 0.210 50 A C 0.505 178.129 177.584 0.066 0.000 1.165 50 A CA 0.431 52.520 52.037 0.087 0.000 0.806 50 A CB -0.383 18.700 19.000 0.139 0.000 0.847 50 A HN 0.730 nan 8.150 nan 0.000 0.482 51 N N -0.289 118.449 118.700 0.063 0.000 2.705 51 N HA -0.139 4.601 4.740 0.000 0.000 0.255 51 N C -0.637 174.899 175.510 0.043 0.000 1.008 51 N CA 0.733 53.811 53.050 0.046 0.000 0.742 51 N CB -0.941 37.573 38.487 0.045 0.000 0.906 51 N HN 0.340 nan 8.380 nan 0.000 0.541 52 S N -1.058 114.671 115.700 0.049 0.000 2.596 52 S HA 0.775 5.245 4.470 0.000 0.000 0.270 52 S C -0.220 174.407 174.600 0.044 0.000 1.155 52 S CA -0.406 57.821 58.200 0.044 0.000 0.827 52 S CB 1.739 64.968 63.200 0.048 0.000 1.130 52 S HN 0.463 nan 8.310 nan 0.000 0.467 53 A N 1.160 124.002 122.820 0.037 0.000 2.507 53 A HA 0.575 4.895 4.320 0.000 0.000 0.235 53 A C 0.188 177.797 177.584 0.042 0.000 1.070 53 A CA -0.055 52.004 52.037 0.036 0.000 0.768 53 A CB -0.295 18.722 19.000 0.029 0.000 1.011 53 A HN 1.413 nan 8.150 nan 0.000 0.502 54 V N -0.374 119.565 119.914 0.041 0.000 3.078 54 V HA 0.872 4.992 4.120 0.000 0.000 0.311 54 V C -0.270 175.846 176.094 0.036 0.000 1.138 54 V CA -0.276 62.051 62.300 0.044 0.000 1.007 54 V CB 1.176 33.031 31.823 0.054 0.000 1.045 54 V HN 1.708 nan 8.190 nan 0.000 0.432 55 V N -1.297 118.638 119.914 0.034 0.000 2.914 55 V HA 0.761 4.881 4.120 0.000 0.000 0.314 55 V C -0.049 176.062 176.094 0.028 0.000 1.084 55 V CA -0.395 61.922 62.300 0.028 0.000 0.963 55 V CB 1.702 33.539 31.823 0.023 0.000 1.025 55 V HN 1.000 nan 8.190 nan 0.000 0.432 56 T N 3.141 117.709 114.554 0.024 0.000 2.727 56 T HA 0.535 4.885 4.350 0.000 0.000 0.295 56 T C 1.149 175.861 174.700 0.020 0.000 0.915 56 T CA 0.500 62.614 62.100 0.023 0.000 1.066 56 T CB 1.201 70.081 68.868 0.019 0.000 0.891 56 T HN 1.194 nan 8.240 nan 0.000 0.516 57 A N 3.787 126.620 122.820 0.022 0.000 1.935 57 A HA 0.346 4.666 4.320 0.000 0.000 0.214 57 A C 1.246 178.839 177.584 0.015 0.000 1.178 57 A CA 0.603 52.651 52.037 0.018 0.000 0.640 57 A CB 0.019 19.031 19.000 0.020 0.000 0.825 57 A HN 0.896 nan 8.150 nan 0.000 0.447 58 S N -2.393 113.318 115.700 0.018 0.000 2.595 58 S HA 0.591 5.061 4.470 0.000 0.000 0.270 58 S C -1.091 173.521 174.600 0.021 0.000 1.145 58 S CA -0.476 57.734 58.200 0.016 0.000 0.825 58 S CB 0.598 63.805 63.200 0.013 0.000 1.107 58 S HN 0.759 nan 8.310 nan 0.000 0.461 59 I N 1.239 121.820 120.570 0.017 0.000 2.509 59 I HA 0.548 4.718 4.170 0.000 0.000 0.293 59 I C -1.157 174.973 176.117 0.022 0.000 1.020 59 I CA -0.564 60.748 61.300 0.020 0.000 1.088 59 I CB 1.644 39.646 38.000 0.004 0.000 1.267 59 I HN 0.748 nan 8.210 nan 0.000 0.430 60 D N 3.972 124.399 120.400 0.044 0.000 2.414 60 D HA 0.174 4.814 4.640 0.000 0.000 0.251 60 D C -0.007 176.299 176.300 0.010 0.000 1.252 60 D CA 0.041 54.066 54.000 0.042 0.000 0.999 60 D CB 0.806 41.666 40.800 0.101 0.000 1.093 60 D HN 0.572 nan 8.370 nan 0.000 0.515 61 S N -0.894 114.807 115.700 0.002 0.000 2.568 61 S HA 0.247 4.717 4.470 0.000 0.000 0.282 61 S C -0.187 174.368 174.600 -0.074 0.000 1.338 61 S CA -0.722 57.460 58.200 -0.029 0.000 1.045 61 S CB 0.414 63.602 63.200 -0.021 0.000 0.873 61 S HN 0.193 nan 8.310 nan 0.000 0.516 62 V N 2.926 122.751 119.914 -0.149 0.000 2.407 62 V HA 0.419 4.539 4.120 0.000 0.000 0.291 62 V C -0.573 175.271 176.094 -0.416 0.000 1.018 62 V CA -0.751 61.358 62.300 -0.319 0.000 0.842 62 V CB 1.476 33.036 31.823 -0.439 0.000 0.996 62 V HN 1.000 nan 8.190 nan 0.000 0.426 63 D N 3.859 124.040 120.400 -0.364 0.000 2.349 63 D HA 0.420 5.060 4.640 0.000 0.000 0.232 63 D C -0.784 175.324 176.300 -0.319 0.000 1.071 63 D CA -0.412 53.438 54.000 -0.249 0.000 0.832 63 D CB 0.968 41.706 40.800 -0.102 0.000 1.086 63 D HN 0.238 nan 8.370 nan 0.000 0.504 64 F N 3.551 123.490 119.950 -0.017 0.000 2.444 64 F HA 0.235 4.763 4.527 0.000 0.000 0.360 64 F C 1.737 177.523 175.800 -0.023 0.000 1.106 64 F CA -0.428 57.559 58.000 -0.023 0.000 1.170 64 F CB 1.158 40.148 39.000 -0.017 0.000 1.113 64 F HN 0.212 nan 8.300 nan 0.000 0.521 65 K N 1.109 121.575 120.400 0.110 0.000 2.314 65 K HA 0.120 4.440 4.320 0.000 0.000 0.198 65 K C 0.363 177.000 176.600 0.061 0.000 1.045 65 K CA 0.428 56.749 56.287 0.056 0.000 0.988 65 K CB 0.077 32.581 32.500 0.007 0.000 0.783 65 K HN 0.648 nan 8.250 nan 0.000 0.484 66 S N -1.268 114.481 115.700 0.083 0.000 2.643 66 S HA 0.542 5.012 4.470 0.000 0.000 0.270 66 S C -0.938 173.692 174.600 0.051 0.000 1.166 66 S CA -0.885 57.346 58.200 0.052 0.000 0.815 66 S CB 2.042 65.261 63.200 0.033 0.000 1.139 66 S HN -0.113 nan 8.310 nan 0.000 0.472 67 S N 0.327 116.030 115.700 0.006 0.000 2.557 67 S HA 0.824 5.294 4.470 0.000 0.000 0.291 67 S C -0.047 174.536 174.600 -0.029 0.000 1.116 67 S CA -0.419 57.762 58.200 -0.032 0.000 0.992 67 S CB 1.459 64.606 63.200 -0.087 0.000 1.028 67 S HN 1.184 nan 8.310 nan 0.000 0.484 68 A N 2.489 125.295 122.820 -0.024 0.000 2.366 68 A HA 0.662 4.982 4.320 0.000 0.000 0.249 68 A C 0.531 178.087 177.584 -0.047 0.000 1.084 68 A CA -0.375 51.651 52.037 -0.018 0.000 0.794 68 A CB -0.023 18.981 19.000 0.006 0.000 1.034 68 A HN 0.775 nan 8.150 nan 0.000 0.491 69 T N -0.921 113.611 114.554 -0.038 0.000 2.855 69 T HA 0.486 4.836 4.350 0.000 0.000 0.281 69 T C 0.040 174.716 174.700 -0.040 0.000 1.007 69 T CA -0.539 61.530 62.100 -0.052 0.000 1.009 69 T CB 1.190 70.033 68.868 -0.043 0.000 0.983 69 T HN 1.355 nan 8.240 nan 0.000 0.455 70 V N 3.224 123.107 119.914 -0.052 0.000 2.742 70 V HA 0.283 4.403 4.120 0.000 0.000 0.302 70 V C 1.510 177.592 176.094 -0.020 0.000 1.133 70 V CA 2.543 64.822 62.300 -0.035 0.000 1.284 70 V CB -0.239 31.561 31.823 -0.039 0.000 0.850 70 V HN 1.666 nan 8.190 nan 0.000 0.494 71 G N 4.217 113.011 108.800 -0.011 0.000 2.284 71 G HA2 -0.208 3.752 3.960 0.000 0.000 0.230 71 G HA3 -0.208 3.752 3.960 0.000 0.000 0.230 71 G C 0.078 174.974 174.900 -0.007 0.000 1.021 71 G CA 0.196 45.292 45.100 -0.008 0.000 0.619 71 G HN 0.824 nan 8.290 nan 0.000 0.510 72 D N 1.206 121.602 120.400 -0.007 0.000 2.346 72 D HA 0.521 5.161 4.640 0.000 0.000 0.236 72 D C 0.814 177.113 176.300 -0.003 0.000 1.259 72 D CA 1.042 55.040 54.000 -0.002 0.000 0.898 72 D CB 0.611 41.412 40.800 0.002 0.000 1.178 72 D HN 0.909 nan 8.370 nan 0.000 0.457 73 A N 0.780 123.599 122.820 -0.002 0.000 2.292 73 A HA 0.466 4.786 4.320 0.000 0.000 0.319 73 A C -0.716 176.869 177.584 0.002 0.000 1.206 73 A CA -0.539 51.493 52.037 -0.009 0.000 0.835 73 A CB 0.633 19.625 19.000 -0.013 0.000 1.164 73 A HN 0.370 nan 8.150 nan 0.000 0.505 74 L N 1.986 123.202 121.223 -0.011 0.000 2.292 74 L HA 0.420 4.760 4.340 0.000 0.000 0.284 74 L C -0.060 176.803 176.870 -0.012 0.000 1.065 74 L CA 0.486 55.328 54.840 0.004 0.000 0.806 74 L CB 0.975 43.036 42.059 0.003 0.000 1.175 74 L HN 0.753 nan 8.230 nan 0.000 0.431 75 E N 5.345 125.563 120.200 0.031 0.000 2.191 75 E HA 0.535 4.885 4.350 0.000 0.000 0.263 75 E C -1.438 175.192 176.600 0.051 0.000 0.881 75 E CA -0.634 55.784 56.400 0.029 0.000 0.757 75 E CB 1.922 31.648 29.700 0.044 0.000 1.147 75 E HN 0.341 nan 8.360 nan 0.000 0.414 76 L N 2.231 123.464 121.223 0.016 0.000 2.362 76 L HA 0.479 4.819 4.340 0.000 0.000 0.271 76 L C -0.393 176.484 176.870 0.012 0.000 1.002 76 L CA -0.505 54.339 54.840 0.007 0.000 0.818 76 L CB 1.970 44.023 42.059 -0.010 0.000 1.298 76 L HN 0.513 nan 8.230 nan 0.000 0.420 77 E N 0.827 121.026 120.200 -0.000 0.000 2.275 77 E HA 0.738 5.088 4.350 0.000 0.000 0.270 77 E C -1.153 175.429 176.600 -0.030 0.000 0.882 77 E CA -0.655 55.769 56.400 0.039 0.000 0.758 77 E CB 2.036 31.805 29.700 0.114 0.000 1.195 77 E HN 0.725 nan 8.360 nan 0.000 0.419 78 G N 2.946 111.767 108.800 0.034 0.000 2.571 78 G HA2 0.730 4.690 3.960 0.000 0.000 0.304 78 G HA3 0.730 4.690 3.960 0.000 0.000 0.304 78 G C -1.361 173.640 174.900 0.170 0.000 1.314 78 G CA -0.768 44.307 45.100 -0.041 0.000 0.975 78 G HN 0.445 nan 8.290 nan 0.000 0.485 79 F N -0.681 119.309 119.950 0.066 0.000 2.678 79 F HA 0.628 5.155 4.527 0.000 0.000 0.308 79 F C -0.781 175.085 175.800 0.109 0.000 1.118 79 F CA -1.579 56.476 58.000 0.093 0.000 0.959 79 F CB 1.142 40.206 39.000 0.108 0.000 1.305 79 F HN 0.394 nan 8.300 nan 0.000 0.443 80 V N 1.992 122.087 119.914 0.302 0.000 2.521 80 V HA 0.184 4.304 4.120 0.000 0.000 0.286 80 V C 0.995 177.260 176.094 0.285 0.000 1.034 80 V CA 0.794 63.187 62.300 0.156 0.000 1.045 80 V CB 0.821 32.600 31.823 -0.073 0.000 0.974 80 V HN 1.098 nan 8.190 nan 0.000 0.480 81 T N 0.558 115.265 114.554 0.256 0.000 3.040 81 T HA 0.145 4.495 4.350 0.000 0.000 0.252 81 T C 0.499 175.395 174.700 0.328 0.000 1.064 81 T CA 0.352 62.654 62.100 0.336 0.000 1.110 81 T CB 0.145 69.194 68.868 0.301 0.000 0.921 81 T HN 0.711 nan 8.240 nan 0.000 0.480 82 H N 0.460 119.564 119.070 0.056 0.000 3.024 82 H HA 0.394 4.950 4.556 0.000 0.000 0.324 82 H C -1.659 173.639 175.328 -0.050 0.000 1.347 82 H CA -0.233 55.771 56.048 -0.073 0.000 1.182 82 H CB 1.934 31.546 29.762 -0.251 0.000 1.889 82 H HN 0.338 nan 8.280 nan 0.000 0.528 83 T N 0.547 114.873 114.554 -0.381 0.000 2.900 83 T HA 0.601 4.951 4.350 0.000 0.000 0.295 83 T C 0.488 175.078 174.700 -0.183 0.000 1.044 83 T CA -0.254 61.746 62.100 -0.167 0.000 0.995 83 T CB 2.244 71.070 68.868 -0.071 0.000 1.072 83 T HN 0.614 nan 8.240 nan 0.000 0.473 84 G N 0.593 109.374 108.800 -0.032 0.000 3.075 84 G HA2 0.367 4.327 3.960 0.000 0.000 0.156 84 G HA3 0.367 4.327 3.960 0.000 0.000 0.156 84 G C 0.716 175.618 174.900 0.003 0.000 1.403 84 G CA -0.536 44.562 45.100 -0.004 0.000 1.033 84 G HN 0.806 nan 8.290 nan 0.000 0.589 85 R N -1.170 119.340 120.500 0.018 0.000 2.052 85 R HA 0.027 4.367 4.340 0.000 0.000 0.224 85 R C 2.380 178.700 176.300 0.033 0.000 1.149 85 R CA 1.990 58.104 56.100 0.024 0.000 0.962 85 R CB -0.302 30.011 30.300 0.021 0.000 0.856 85 R HN 0.542 nan 8.270 nan 0.000 0.433 86 T N -2.165 112.409 114.554 0.034 0.000 3.040 86 T HA 0.183 4.533 4.350 0.000 0.000 0.266 86 T C 0.551 175.280 174.700 0.049 0.000 1.005 86 T CA -0.037 62.088 62.100 0.041 0.000 0.906 86 T CB 0.349 69.238 68.868 0.034 0.000 1.082 86 T HN 0.232 nan 8.240 nan 0.000 0.531 90 V N 4.403 124.394 119.914 0.129 0.000 2.487 90 V HA 0.352 4.472 4.120 0.000 0.000 0.298 90 V C -0.844 175.268 176.094 0.030 0.000 1.028 90 V CA -0.752 61.586 62.300 0.063 0.000 0.860 90 V CB 1.255 33.089 31.823 0.018 0.000 0.991 90 V HN 0.619 nan 8.190 nan 0.000 0.427 91 Y N 5.317 125.433 120.300 -0.307 0.000 2.320 91 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 91 Y C -0.503 175.046 175.900 -0.584 0.000 1.055 91 Y CA -0.698 57.024 58.100 -0.631 0.000 1.143 91 Y CB 1.618 39.593 38.460 -0.810 0.000 1.193 91 Y HN 0.391 nan 8.280 nan 0.000 0.477 92 V N 7.532 126.802 119.914 -1.073 0.000 2.638 92 V HA 0.553 4.673 4.120 0.000 0.000 0.306 92 V C -0.748 174.783 176.094 -0.937 0.000 1.052 92 V CA -1.049 60.785 62.300 -0.776 0.000 0.885 92 V CB 1.861 33.449 31.823 -0.391 0.000 0.999 92 V HN 0.755 nan 8.190 nan 0.000 0.424 93 R N 2.677 122.781 120.500 -0.659 0.000 2.534 93 R HA 0.846 5.186 4.340 0.000 0.000 0.301 93 R C -1.813 174.376 176.300 -0.185 0.000 0.961 93 R CA -0.398 55.446 56.100 -0.427 0.000 0.871 93 R CB 2.120 32.264 30.300 -0.260 0.000 1.170 93 R HN 0.563 nan 8.270 nan 0.000 0.446 94 V N 3.779 123.574 119.914 -0.198 0.000 2.588 94 V HA 0.454 4.574 4.120 0.000 0.000 0.304 94 V C -0.976 175.002 176.094 -0.194 0.000 1.042 94 V CA -0.856 61.386 62.300 -0.097 0.000 0.877 94 V CB 1.776 33.566 31.823 -0.055 0.000 0.996 94 V HN 0.844 nan 8.190 nan 0.000 0.425 95 H N 0.865 119.932 119.070 -0.005 0.000 2.865 95 H HA 0.738 5.294 4.556 0.000 0.000 0.372 95 H C -0.193 175.141 175.328 0.011 0.000 1.173 95 H CA -0.488 55.564 56.048 0.007 0.000 1.147 95 H CB 2.063 31.828 29.762 0.004 0.000 1.805 95 H HN 0.741 nan 8.280 nan 0.000 0.553 96 S N 1.380 117.164 115.700 0.139 0.000 2.501 96 S HA 0.466 4.936 4.470 0.000 0.000 0.301 96 S C -0.506 174.138 174.600 0.074 0.000 1.096 96 S CA -0.909 57.340 58.200 0.082 0.000 1.063 96 S CB 1.484 64.715 63.200 0.051 0.000 1.042 96 S HN 0.620 nan 8.310 nan 0.000 0.494 97 N N 2.096 120.822 118.700 0.042 0.000 2.491 97 N HA 0.246 4.986 4.740 0.000 0.000 0.274 97 N C -1.515 174.002 175.510 0.012 0.000 1.023 97 N CA -0.370 52.695 53.050 0.024 0.000 0.902 97 N CB 1.274 39.767 38.487 0.011 0.000 1.267 97 N HN 0.744 nan 8.380 nan 0.000 0.503 98 N N 4.552 123.259 118.700 0.011 0.000 2.399 98 N HA 0.088 4.828 4.740 0.000 0.000 0.259 98 N C 0.972 176.482 175.510 0.001 0.000 1.160 98 N CA 0.014 53.067 53.050 0.004 0.000 0.946 98 N CB 0.481 38.971 38.487 0.004 0.000 1.156 98 N HN 0.630 nan 8.380 nan 0.000 0.489 99 L N 2.791 124.013 121.223 -0.002 0.000 2.395 99 L HA -0.088 4.252 4.340 0.000 0.000 0.218 99 L C 1.430 178.298 176.870 -0.004 0.000 1.130 99 L CA 0.301 55.138 54.840 -0.004 0.000 0.826 99 L CB -0.034 42.021 42.059 -0.006 0.000 0.941 99 L HN 0.445 nan 8.230 nan 0.000 0.451 100 L N -0.473 120.748 121.223 -0.003 0.000 2.209 100 L HA -0.060 4.280 4.340 0.000 0.000 0.207 100 L C 2.583 179.452 176.870 -0.002 0.000 1.094 100 L CA 2.007 56.845 54.840 -0.003 0.000 0.790 100 L CB -0.885 41.172 42.059 -0.003 0.000 0.932 100 L HN 0.354 nan 8.230 nan 0.000 0.447 101 T N -5.640 108.913 114.554 -0.001 0.000 2.990 101 T HA 0.341 4.691 4.350 0.000 0.000 0.250 101 T C 1.477 176.177 174.700 -0.000 0.000 1.041 101 T CA 0.507 62.607 62.100 -0.000 0.000 1.010 101 T CB 0.503 69.371 68.868 0.001 0.000 1.003 101 T HN 0.309 nan 8.240 nan 0.000 0.499 102 G N 1.522 110.322 108.800 -0.000 0.000 2.159 102 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 102 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 102 G C -0.276 174.626 174.900 0.002 0.000 0.977 102 G CA 0.057 45.156 45.100 -0.001 0.000 0.652 102 G HN 0.665 nan 8.290 nan 0.000 0.531 103 E N 0.274 120.478 120.200 0.006 0.000 2.223 103 E HA 0.448 4.798 4.350 0.000 0.000 0.282 103 E C 0.434 177.046 176.600 0.020 0.000 1.046 103 E CA -0.348 56.060 56.400 0.012 0.000 0.857 103 E CB 0.843 30.551 29.700 0.013 0.000 1.055 103 E HN 0.383 nan 8.360 nan 0.000 0.409 104 R N 2.303 122.819 120.500 0.026 0.000 2.437 104 R HA 0.338 4.678 4.340 0.000 0.000 0.310 104 R C -1.008 175.344 176.300 0.088 0.000 0.955 104 R CA -0.328 55.800 56.100 0.046 0.000 0.851 104 R CB 1.170 31.477 30.300 0.011 0.000 1.161 104 R HN 0.603 nan 8.270 nan 0.000 0.446 105 T N 1.825 116.454 114.554 0.125 0.000 2.893 105 T HA 0.314 4.664 4.350 0.000 0.000 0.293 105 T C -0.704 174.081 174.700 0.142 0.000 1.027 105 T CA -0.930 61.244 62.100 0.124 0.000 0.988 105 T CB 1.393 70.299 68.868 0.062 0.000 1.043 105 T HN 0.417 nan 8.240 nan 0.000 0.461 106 L N 3.104 124.364 121.223 0.062 0.000 2.462 106 L HA 0.377 4.717 4.340 0.000 0.000 0.272 106 L C 1.170 177.964 176.870 -0.127 0.000 1.166 106 L CA 0.891 55.606 54.840 -0.207 0.000 0.880 106 L CB 0.439 42.389 42.059 -0.182 0.000 1.142 106 L HN 0.988 nan 8.230 nan 0.000 0.473 107 T N 2.082 116.535 114.554 -0.169 0.000 2.904 107 T HA 0.149 4.499 4.350 0.000 0.000 0.243 107 T C 0.439 175.112 174.700 -0.046 0.000 1.024 107 T CA 0.933 63.014 62.100 -0.032 0.000 1.158 107 T CB 0.076 68.957 68.868 0.021 0.000 0.867 107 T HN 0.727 nan 8.240 nan 0.000 0.429 108 T N 0.757 115.224 114.554 -0.144 0.000 2.733 108 T HA 0.413 4.763 4.350 0.000 0.000 0.312 108 T C -2.382 172.175 174.700 -0.237 0.000 1.590 108 T CA -0.930 61.055 62.100 -0.191 0.000 1.005 108 T CB 1.678 70.380 68.868 -0.276 0.000 1.528 108 T HN 0.407 nan 8.240 nan 0.000 0.496 109 E N 0.454 120.516 120.200 -0.231 0.000 2.367 109 E HA 0.751 5.101 4.350 0.000 0.000 0.273 109 E C -1.275 175.160 176.600 -0.276 0.000 0.903 109 E CA -0.952 55.275 56.400 -0.288 0.000 0.764 109 E CB 2.180 31.791 29.700 -0.150 0.000 1.252 109 E HN 0.514 nan 8.360 nan 0.000 0.446 110 S N 1.551 117.003 115.700 -0.415 0.000 2.547 110 S HA 0.650 5.120 4.470 0.000 0.000 0.270 110 S C -1.993 172.361 174.600 -0.411 0.000 1.150 110 S CA -0.734 57.292 58.200 -0.290 0.000 0.850 110 S CB 0.869 63.929 63.200 -0.233 0.000 1.118 110 S HN 0.441 nan 8.310 nan 0.000 0.461 111 F N 2.186 122.127 119.950 -0.016 0.000 2.520 111 F HA 0.739 5.266 4.527 0.000 0.000 0.322 111 F C -0.511 175.273 175.800 -0.026 0.000 1.103 111 F CA -0.617 57.387 58.000 0.005 0.000 0.926 111 F CB 1.821 40.834 39.000 0.022 0.000 1.154 111 F HN 0.419 nan 8.300 nan 0.000 0.453 112 L N 1.711 123.020 121.223 0.143 0.000 2.341 112 L HA 0.740 5.080 4.340 0.000 0.000 0.267 112 L C 0.033 176.954 176.870 0.085 0.000 1.009 112 L CA -0.306 54.580 54.840 0.077 0.000 0.819 112 L CB 2.421 44.496 42.059 0.026 0.000 1.323 112 L HN 0.573 nan 8.230 nan 0.000 0.425 116 A N 4.014 126.869 122.820 0.059 0.000 2.440 116 A HA 0.789 5.109 4.320 0.000 0.000 0.251 116 A C -0.029 177.581 177.584 0.043 0.000 1.089 116 A CA 0.173 52.244 52.037 0.057 0.000 0.779 116 A CB 0.778 19.819 19.000 0.068 0.000 1.022 116 A HN 1.893 nan 8.150 nan 0.000 0.492 117 V N 0.586 120.522 119.914 0.038 0.000 2.914 117 V HA 0.718 4.838 4.120 0.000 0.000 0.314 117 V C -0.413 175.698 176.094 0.028 0.000 1.084 117 V CA -0.856 61.462 62.300 0.030 0.000 0.963 117 V CB 1.750 33.589 31.823 0.026 0.000 1.025 117 V HN 0.955 nan 8.190 nan 0.000 0.432 118 D N 1.156 121.571 120.400 0.024 0.000 2.447 118 D HA 0.233 4.873 4.640 0.000 0.000 0.265 118 D C 0.959 177.271 176.300 0.019 0.000 1.250 118 D CA 0.098 54.111 54.000 0.021 0.000 1.046 118 D CB 0.647 41.459 40.800 0.019 0.000 1.095 118 D HN 0.419 nan 8.370 nan 0.000 0.555 119 E N -1.309 118.901 120.200 0.017 0.000 2.265 119 E HA -0.151 4.199 4.350 0.000 0.000 0.196 119 E C 1.907 178.515 176.600 0.013 0.000 0.996 119 E CA 1.119 57.528 56.400 0.015 0.000 0.832 119 E CB -0.529 29.179 29.700 0.014 0.000 0.756 119 E HN 0.564 nan 8.360 nan 0.000 0.491 120 S N -0.975 114.733 115.700 0.013 0.000 2.522 120 S HA 0.141 4.611 4.470 0.000 0.000 0.227 120 S C 1.745 176.352 174.600 0.012 0.000 0.986 120 S CA 1.144 59.351 58.200 0.012 0.000 0.929 120 S CB -0.037 63.170 63.200 0.011 0.000 0.769 120 S HN 0.681 nan 8.310 nan 0.000 0.529 121 G N -0.068 108.741 108.800 0.014 0.000 2.157 121 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 121 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 121 G C -0.015 174.894 174.900 0.015 0.000 0.982 121 G CA 0.349 45.458 45.100 0.015 0.000 0.650 121 G HN 0.718 nan 8.290 nan 0.000 0.527 122 K N 0.817 121.226 120.400 0.015 0.000 2.172 122 K HA 0.641 4.961 4.320 0.000 0.000 0.276 122 K C -2.222 174.389 176.600 0.019 0.000 1.013 122 K CA -1.451 54.845 56.287 0.015 0.000 0.913 122 K CB 1.040 33.548 32.500 0.013 0.000 1.055 122 K HN 0.161 nan 8.250 nan 0.000 0.461 123 P HA 0.097 nan 4.420 nan 0.000 0.267 123 P C -1.005 176.309 177.300 0.024 0.000 1.200 123 P CA 0.207 63.321 63.100 0.023 0.000 0.772 123 P CB 0.363 32.077 31.700 0.022 0.000 0.855 124 K N 3.270 123.688 120.400 0.029 0.000 2.464 124 K HA 0.519 4.839 4.320 0.000 0.000 0.253 124 K C -2.957 173.665 176.600 0.035 0.000 0.933 124 K CA -2.418 53.887 56.287 0.030 0.000 0.801 124 K CB 1.630 34.148 32.500 0.031 0.000 1.271 124 K HN 0.124 nan 8.250 nan 0.000 0.430 125 P HA -0.020 nan 4.420 nan 0.000 0.269 125 P C -0.944 176.379 177.300 0.037 0.000 1.209 125 P CA -0.564 62.559 63.100 0.038 0.000 0.776 125 P CB 0.770 32.496 31.700 0.042 0.000 0.876 126 V N 0.015 119.957 119.914 0.046 0.000 2.919 126 V HA 0.731 4.851 4.120 0.000 0.000 0.316 126 V C -2.626 173.484 176.094 0.026 0.000 1.077 126 V CA -2.994 59.343 62.300 0.062 0.000 0.977 126 V CB 1.125 33.035 31.823 0.145 0.000 1.039 126 V HN 0.313 nan 8.190 nan 0.000 0.441 127 P HA 0.259 nan 4.420 nan 0.000 0.272 127 P C -0.769 176.592 177.300 0.100 0.000 1.223 127 P CA -0.148 62.864 63.100 -0.146 0.000 0.784 127 P CB 0.298 31.681 31.700 -0.529 0.000 0.923 128 Q N 0.456 120.269 119.800 0.022 0.000 2.354 128 Q HA 0.270 4.610 4.340 0.000 0.000 0.244 128 Q C -0.263 175.851 176.000 0.189 0.000 0.969 128 Q CA -0.326 55.531 55.803 0.089 0.000 0.885 128 Q CB 0.966 29.723 28.738 0.030 0.000 1.241 128 Q HN 0.225 nan 8.270 nan 0.000 0.461 129 V N 1.423 121.450 119.914 0.189 0.000 2.612 129 V HA 0.251 4.371 4.120 0.000 0.000 0.301 129 V C -0.690 175.493 176.094 0.149 0.000 1.046 129 V CA -0.495 61.939 62.300 0.224 0.000 0.946 129 V CB 1.873 33.752 31.823 0.094 0.000 1.003 129 V HN 0.769 nan 8.190 nan 0.000 0.459 130 E N 7.844 128.110 120.200 0.109 0.000 2.114 130 E HA 0.523 4.873 4.350 0.000 0.000 0.266 130 E C -2.698 173.888 176.600 -0.025 0.000 0.896 130 E CA -2.511 53.883 56.400 -0.010 0.000 0.750 130 E CB 1.648 31.353 29.700 0.008 0.000 1.121 130 E HN 0.496 nan 8.360 nan 0.000 0.413 131 P HA 0.108 nan 4.420 nan 0.000 0.276 131 P C -0.518 176.735 177.300 -0.078 0.000 1.230 131 P CA 0.141 63.198 63.100 -0.070 0.000 0.776 131 P CB 1.526 33.161 31.700 -0.109 0.000 0.888 132 Q N 0.407 120.175 119.800 -0.054 0.000 2.534 132 Q HA 0.072 4.412 4.340 0.000 0.000 0.252 132 Q C 0.796 176.767 176.000 -0.048 0.000 0.850 132 Q CA 0.420 56.192 55.803 -0.051 0.000 0.974 132 Q CB 0.138 28.851 28.738 -0.042 0.000 1.205 132 Q HN 0.592 nan 8.270 nan 0.000 0.593 133 T N -0.880 113.640 114.554 -0.058 0.000 2.849 133 T HA 0.136 4.486 4.350 0.000 0.000 0.284 133 T C 1.006 175.687 174.700 -0.030 0.000 1.004 133 T CA -0.567 61.502 62.100 -0.050 0.000 1.021 133 T CB 1.173 69.996 68.868 -0.074 0.000 1.013 133 T HN -0.088 nan 8.240 nan 0.000 0.527 134 E N 0.450 120.640 120.200 -0.018 0.000 2.110 134 E HA -0.163 4.187 4.350 0.000 0.000 0.193 134 E C 1.902 178.510 176.600 0.015 0.000 0.988 134 E CA 1.358 57.758 56.400 -0.001 0.000 0.804 134 E CB -0.323 29.378 29.700 0.002 0.000 0.745 134 E HN 0.942 nan 8.360 nan 0.000 0.458 135 E N 0.992 121.199 120.200 0.013 0.000 2.058 135 E HA -0.221 4.129 4.350 0.000 0.000 0.194 135 E C 1.796 178.440 176.600 0.073 0.000 0.997 135 E CA 1.241 57.666 56.400 0.041 0.000 0.801 135 E CB 0.077 29.802 29.700 0.041 0.000 0.746 135 E HN 0.294 nan 8.360 nan 0.000 0.450 136 E N 0.379 120.596 120.200 0.028 0.000 2.051 136 E HA -0.194 4.156 4.350 0.000 0.000 0.192 136 E C 2.168 178.846 176.600 0.130 0.000 0.991 136 E CA 1.336 57.785 56.400 0.082 0.000 0.799 136 E CB 0.021 29.708 29.700 -0.023 0.000 0.748 136 E HN 0.185 nan 8.360 nan 0.000 0.449 137 K N 0.517 120.956 120.400 0.065 0.000 2.057 137 K HA -0.119 4.201 4.320 0.000 0.000 0.207 137 K C 2.212 178.885 176.600 0.122 0.000 1.049 137 K CA 1.049 57.378 56.287 0.071 0.000 0.931 137 K CB -0.081 32.427 32.500 0.013 0.000 0.714 137 K HN 0.024 nan 8.250 nan 0.000 0.440 138 R N 0.695 121.248 120.500 0.089 0.000 2.081 138 R HA -0.071 4.269 4.340 0.000 0.000 0.235 138 R C 2.362 178.711 176.300 0.082 0.000 1.131 138 R CA 1.131 57.274 56.100 0.072 0.000 0.960 138 R CB -0.411 29.916 30.300 0.045 0.000 0.856 138 R HN 0.151 nan 8.270 nan 0.000 0.436 139 L N -0.687 120.604 121.223 0.113 0.000 2.093 139 L HA -0.200 4.140 4.340 0.000 0.000 0.208 139 L C 2.359 179.305 176.870 0.127 0.000 1.085 139 L CA 1.155 56.061 54.840 0.109 0.000 0.755 139 L CB -0.447 41.714 42.059 0.170 0.000 0.904 139 L HN 0.165 nan 8.230 nan 0.000 0.435 140 Y N 0.956 121.306 120.300 0.082 0.000 2.181 140 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 140 Y C 2.481 178.401 175.900 0.032 0.000 1.146 140 Y CA 1.751 59.920 58.100 0.114 0.000 1.164 140 Y CB -0.022 38.524 38.460 0.144 0.000 0.982 140 Y HN 0.170 nan 8.280 nan 0.000 0.515 141 E N -1.071 119.261 120.200 0.220 0.000 2.110 141 E HA -0.185 4.165 4.350 0.000 0.000 0.193 141 E C 1.892 178.465 176.600 -0.044 0.000 0.988 141 E CA 1.893 58.358 56.400 0.108 0.000 0.804 141 E CB -0.134 29.619 29.700 0.089 0.000 0.745 141 E HN 0.604 nan 8.360 nan 0.000 0.458 142 T N -2.160 112.345 114.554 -0.081 0.000 3.081 142 T HA 0.308 4.658 4.350 0.000 0.000 0.250 142 T C 1.813 176.351 174.700 -0.269 0.000 1.100 142 T CA 0.355 62.367 62.100 -0.147 0.000 1.038 142 T CB 0.412 69.212 68.868 -0.114 0.000 0.962 142 T HN 0.114 nan 8.240 nan 0.000 0.516 143 A N 3.025 125.623 122.820 -0.370 0.000 1.902 143 A HA 0.104 4.424 4.320 0.000 0.000 0.217 143 A C 0.214 177.471 177.584 -0.545 0.000 1.181 143 A CA 1.055 52.769 52.037 -0.539 0.000 0.623 143 A CB -1.566 16.988 19.000 -0.742 0.000 0.818 143 A HN 0.443 nan 8.150 nan 0.000 0.443 144 P HA -0.142 nan 4.420 nan 0.000 0.215 144 P C 1.747 178.912 177.300 -0.226 0.000 1.153 144 P CA 1.933 64.824 63.100 -0.349 0.000 0.853 144 P CB -0.120 31.432 31.700 -0.247 0.000 0.788 145 A N 0.027 122.725 122.820 -0.204 0.000 1.883 145 A HA -0.238 4.082 4.320 0.000 0.000 0.217 145 A C 2.268 179.748 177.584 -0.174 0.000 1.186 145 A CA 1.620 53.563 52.037 -0.157 0.000 0.624 145 A CB -1.136 17.783 19.000 -0.136 0.000 0.822 145 A HN 0.063 nan 8.150 nan 0.000 0.444 146 R N -0.723 119.633 120.500 -0.241 0.000 2.105 146 R HA -0.134 4.206 4.340 0.000 0.000 0.239 146 R C 2.443 178.623 176.300 -0.199 0.000 1.135 146 R CA 1.670 57.614 56.100 -0.261 0.000 0.967 146 R CB -0.290 29.750 30.300 -0.435 0.000 0.861 146 R HN 0.463 nan 8.270 nan 0.000 0.442 147 K N 0.839 121.120 120.400 -0.198 0.000 2.217 147 K HA -0.117 4.203 4.320 0.000 0.000 0.202 147 K C 2.313 178.856 176.600 -0.096 0.000 1.051 147 K CA 1.627 57.832 56.287 -0.136 0.000 0.952 147 K CB -0.152 32.266 32.500 -0.135 0.000 0.736 147 K HN 0.529 nan 8.250 nan 0.000 0.453 148 E N 1.364 121.504 120.200 -0.100 0.000 2.072 148 E HA -0.193 4.157 4.350 0.000 0.000 0.191 148 E C 1.848 178.411 176.600 -0.062 0.000 0.985 148 E CA 1.775 58.132 56.400 -0.072 0.000 0.801 148 E CB -1.063 28.594 29.700 -0.071 0.000 0.750 148 E HN 0.730 nan 8.360 nan 0.000 0.452 149 N N 0.260 118.917 118.700 -0.072 0.000 2.120 149 N HA -0.115 4.625 4.740 0.000 0.000 0.188 149 N C 1.921 177.403 175.510 -0.047 0.000 1.024 149 N CA 1.452 54.468 53.050 -0.058 0.000 0.852 149 N CB -0.315 38.133 38.487 -0.066 0.000 1.003 149 N HN 0.480 nan 8.380 nan 0.000 0.424 150 R N 0.796 121.264 120.500 -0.053 0.000 2.073 150 R HA -0.028 4.312 4.340 0.000 0.000 0.234 150 R C 2.278 178.561 176.300 -0.028 0.000 1.134 150 R CA 1.064 57.142 56.100 -0.037 0.000 0.952 150 R CB -0.227 30.050 30.300 -0.039 0.000 0.850 150 R HN 0.037 nan 8.270 nan 0.000 0.433 151 K N 1.246 121.626 120.400 -0.032 0.000 2.074 151 K HA -0.189 4.131 4.320 0.000 0.000 0.209 151 K C 2.047 178.634 176.600 -0.021 0.000 1.048 151 K CA 1.783 58.056 56.287 -0.024 0.000 0.926 151 K CB -0.348 32.136 32.500 -0.026 0.000 0.713 151 K HN 0.327 nan 8.250 nan 0.000 0.444 152 K N 1.633 122.017 120.400 -0.025 0.000 2.009 152 K HA -0.183 4.137 4.320 0.000 0.000 0.210 152 K C 1.325 177.915 176.600 -0.017 0.000 1.049 152 K CA 1.504 57.778 56.287 -0.022 0.000 0.929 152 K CB -0.335 32.150 32.500 -0.025 0.000 0.714 152 K HN 0.501 nan 8.250 nan 0.000 0.440 153 R N 0.000 120.490 120.500 -0.017 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 153 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535