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 3gkm_1_A DATA FIRST_RESID 3 DATA SEQUENCE DAVLELPAAT FDLPLSLSGG TQTTLRAHAG HWLVIYFYPK DSTPGSTTEG DATA SEQUENCE LDFNALLPEF DKAGAKILGV SRDSVKSHDN FSAKQGFAFP LVSDGDEALC DATA SEQUENCE RAFDVIKEKN MYGKQVLGIE RSTFLLSPEG QVVQAWRKVK VAGHADAVLA DATA SEQUENCE ALKAHAK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.350 176.300 0.083 0.000 2.045 3 D CA 0.000 54.045 54.000 0.074 0.000 0.868 3 D CB 0.000 40.831 40.800 0.052 0.000 0.688 4 A N 0.418 123.275 122.820 0.061 0.000 2.363 4 A HA 0.459 6.548 4.320 2.948 0.000 0.270 4 A C 1.188 178.808 177.584 0.060 0.000 1.121 4 A CA -0.153 51.922 52.037 0.064 0.000 0.800 4 A CB 0.416 19.444 19.000 0.046 0.000 1.052 4 A HN 0.492 nan 8.150 nan 0.000 0.493 5 V N 0.309 120.268 119.914 0.076 0.000 3.660 5 V HA 0.474 6.362 4.120 2.948 0.000 0.276 5 V C 0.130 176.264 176.094 0.066 0.000 1.317 5 V CA 0.307 62.647 62.300 0.068 0.000 1.097 5 V CB -0.740 31.127 31.823 0.074 0.000 0.863 5 V HN 0.709 nan 8.190 nan 0.000 0.438 6 L N 0.729 121.985 121.223 0.054 0.000 2.526 6 L HA 0.688 6.797 4.340 2.948 0.000 0.263 6 L C -1.345 175.497 176.870 -0.046 0.000 0.943 6 L CA -0.293 54.548 54.840 0.001 0.000 0.859 6 L CB 2.281 44.340 42.059 -0.000 0.000 1.313 6 L HN 0.031 nan 8.230 nan 0.000 0.406 7 E N 5.448 125.607 120.200 -0.067 0.000 2.109 7 E HA 0.450 6.569 4.350 2.948 0.000 0.278 7 E C -0.996 175.520 176.600 -0.140 0.000 0.954 7 E CA -0.329 56.033 56.400 -0.062 0.000 0.779 7 E CB 1.826 31.506 29.700 -0.032 0.000 1.093 7 E HN 0.580 nan 8.360 nan 0.000 0.401 8 L N 4.012 125.134 121.223 -0.169 0.000 2.357 8 L HA 0.385 6.493 4.340 2.948 0.000 0.273 8 L C -1.977 174.792 176.870 -0.170 0.000 1.080 8 L CA -2.016 52.633 54.840 -0.319 0.000 0.803 8 L CB 0.533 42.221 42.059 -0.619 0.000 1.174 8 L HN 0.151 nan 8.230 nan 0.000 0.443 9 P HA 0.037 nan 4.420 nan 0.000 0.268 9 P C 0.209 177.486 177.300 -0.037 0.000 1.205 9 P CA -0.055 62.988 63.100 -0.094 0.000 0.771 9 P CB 1.004 32.639 31.700 -0.108 0.000 0.858 10 A N 3.878 126.738 122.820 0.066 0.000 1.948 10 A HA -0.243 5.845 4.320 2.948 0.000 0.220 10 A C 2.098 179.783 177.584 0.169 0.000 1.177 10 A CA 2.257 54.405 52.037 0.185 0.000 0.636 10 A CB -1.573 17.489 19.000 0.104 0.000 0.815 10 A HN 0.576 nan 8.150 nan 0.000 0.449 11 A N -1.138 121.711 122.820 0.049 0.000 2.070 11 A HA -0.048 6.041 4.320 2.948 0.000 0.220 11 A C 2.188 179.761 177.584 -0.017 0.000 1.159 11 A CA 2.105 54.158 52.037 0.026 0.000 0.656 11 A CB -1.191 17.808 19.000 -0.001 0.000 0.800 11 A HN 0.472 nan 8.150 nan 0.000 0.453 12 T N -0.093 114.379 114.554 -0.135 0.000 2.699 12 T HA -0.181 5.938 4.350 2.948 0.000 0.268 12 T C 1.313 175.860 174.700 -0.255 0.000 1.036 12 T CA 1.767 63.702 62.100 -0.276 0.000 1.147 12 T CB -0.513 68.021 68.868 -0.557 0.000 0.862 12 T HN 0.505 nan 8.240 nan 0.000 0.446 13 F N 1.548 121.493 119.950 -0.008 0.000 2.451 13 F HA 0.025 6.322 4.527 2.951 0.000 0.299 13 F C 1.729 177.539 175.800 0.016 0.000 1.101 13 F CA 0.483 58.487 58.000 0.007 0.000 1.436 13 F CB -0.206 38.788 39.000 -0.010 0.000 1.074 13 F HN 0.137 nan 8.300 nan 0.000 0.553 14 D N -0.261 120.227 120.400 0.146 0.000 2.433 14 D HA 0.162 6.571 4.640 2.948 0.000 0.211 14 D C 0.491 176.825 176.300 0.058 0.000 1.114 14 D CA 0.120 54.178 54.000 0.097 0.000 0.837 14 D CB 0.195 41.043 40.800 0.080 0.000 0.984 14 D HN 0.142 nan 8.370 nan 0.000 0.505 15 L N 3.335 124.581 121.223 0.038 0.000 2.499 15 L HA 0.125 6.234 4.340 2.948 0.000 0.273 15 L C -1.916 174.975 176.870 0.035 0.000 1.195 15 L CA -1.105 53.750 54.840 0.024 0.000 0.882 15 L CB 0.174 42.238 42.059 0.008 0.000 1.133 15 L HN -0.238 nan 8.230 nan 0.000 0.483 16 P HA 0.159 nan 4.420 nan 0.000 0.281 16 P C -1.001 176.318 177.300 0.031 0.000 1.286 16 P CA -0.111 63.009 63.100 0.035 0.000 0.772 16 P CB 0.609 32.326 31.700 0.028 0.000 0.862 17 L N 2.759 124.004 121.223 0.038 0.000 2.262 17 L HA 0.261 6.369 4.340 2.948 0.000 0.288 17 L C 0.717 177.610 176.870 0.037 0.000 1.035 17 L CA -0.529 54.329 54.840 0.030 0.000 0.820 17 L CB 0.947 43.018 42.059 0.020 0.000 1.204 17 L HN 0.262 nan 8.230 nan 0.000 0.424 18 S N 4.680 120.400 115.700 0.034 0.000 2.516 18 S HA 0.425 6.664 4.470 2.948 0.000 0.282 18 S C 0.041 174.680 174.600 0.065 0.000 1.286 18 S CA -0.332 57.892 58.200 0.040 0.000 1.066 18 S CB 0.352 63.568 63.200 0.025 0.000 0.884 18 S HN 0.339 nan 8.310 nan 0.000 0.491 19 L N 2.322 123.587 121.223 0.070 0.000 2.322 19 L HA 0.477 6.586 4.340 2.948 0.000 0.269 19 L C 0.644 177.577 176.870 0.104 0.000 1.012 19 L CA -0.959 53.935 54.840 0.091 0.000 0.815 19 L CB 1.533 43.635 42.059 0.071 0.000 1.295 19 L HN 0.643 nan 8.230 nan 0.000 0.438 20 S N -0.106 115.672 115.700 0.131 0.000 2.558 20 S HA 0.378 6.617 4.470 2.948 0.000 0.288 20 S C 0.979 175.620 174.600 0.068 0.000 1.318 20 S CA 0.132 58.406 58.200 0.123 0.000 1.056 20 S CB 1.052 64.318 63.200 0.109 0.000 0.853 20 S HN 1.091 nan 8.310 nan 0.000 0.505 21 G N 1.445 110.278 108.800 0.055 0.000 2.232 21 G HA2 0.154 5.882 3.960 2.948 0.000 0.226 21 G HA3 0.154 5.882 3.960 2.948 0.000 0.226 21 G C 1.096 176.016 174.900 0.033 0.000 0.996 21 G CA 0.413 45.534 45.100 0.035 0.000 0.626 21 G HN 2.363 nan 8.290 nan 0.000 0.509 22 G N -1.444 107.379 108.800 0.039 0.000 2.176 22 G HA2 0.137 5.866 3.960 2.948 0.000 0.232 22 G HA3 0.137 5.866 3.960 2.948 0.000 0.232 22 G C 0.897 175.816 174.900 0.031 0.000 0.986 22 G CA 1.550 46.668 45.100 0.031 0.000 0.643 22 G HN 2.385 nan 8.290 nan 0.000 0.522 23 T N -2.003 112.573 114.554 0.036 0.000 2.884 23 T HA 0.775 6.894 4.350 2.948 0.000 0.277 23 T C -0.183 174.543 174.700 0.043 0.000 0.976 23 T CA -0.221 61.900 62.100 0.036 0.000 0.956 23 T CB 2.261 71.151 68.868 0.036 0.000 1.113 23 T HN 0.265 nan 8.240 nan 0.000 0.554 24 Q N -0.510 119.317 119.800 0.044 0.000 2.458 24 Q HA 0.777 6.886 4.340 2.948 0.000 0.282 24 Q C -0.440 175.599 176.000 0.065 0.000 1.106 24 Q CA -0.702 55.131 55.803 0.050 0.000 0.814 24 Q CB 2.356 31.119 28.738 0.041 0.000 1.425 24 Q HN 0.922 nan 8.270 nan 0.000 0.437 25 T N -0.753 113.850 114.554 0.081 0.000 2.754 25 T HA 0.853 6.971 4.350 2.948 0.000 0.296 25 T C -1.500 173.269 174.700 0.115 0.000 1.205 25 T CA -0.162 62.010 62.100 0.120 0.000 1.009 25 T CB 1.398 70.390 68.868 0.208 0.000 1.368 25 T HN 0.771 nan 8.240 nan 0.000 0.509 26 T N 0.055 114.703 114.554 0.157 0.000 2.883 26 T HA 0.511 6.630 4.350 2.948 0.000 0.301 26 T C 1.251 176.074 174.700 0.205 0.000 1.158 26 T CA -0.905 61.278 62.100 0.139 0.000 1.007 26 T CB 0.964 69.902 68.868 0.117 0.000 1.186 26 T HN 0.442 nan 8.240 nan 0.000 0.499 27 L N 0.074 121.403 121.223 0.178 0.000 2.083 27 L HA -0.002 6.107 4.340 2.948 0.000 0.209 27 L C 2.929 179.960 176.870 0.269 0.000 1.083 27 L CA 1.211 56.185 54.840 0.223 0.000 0.752 27 L CB -0.539 41.675 42.059 0.258 0.000 0.899 27 L HN 0.672 nan 8.230 nan 0.000 0.433 28 R N 1.156 121.804 120.500 0.247 0.000 2.120 28 R HA -0.113 5.996 4.340 2.948 0.000 0.234 28 R C 2.150 178.494 176.300 0.074 0.000 1.123 28 R CA 1.551 57.725 56.100 0.124 0.000 0.975 28 R CB -0.610 29.747 30.300 0.096 0.000 0.866 28 R HN 0.299 nan 8.270 nan 0.000 0.446 29 A N -0.839 122.048 122.820 0.112 0.000 2.070 29 A HA -0.126 5.962 4.320 2.948 0.000 0.220 29 A C 1.143 178.715 177.584 -0.019 0.000 1.159 29 A CA 1.506 53.574 52.037 0.051 0.000 0.656 29 A CB -0.632 18.406 19.000 0.062 0.000 0.800 29 A HN 0.530 nan 8.150 nan 0.000 0.453 30 H N -0.442 118.617 119.070 -0.019 0.000 2.524 30 H HA 0.508 6.835 4.556 2.951 0.000 0.280 30 H C 1.030 176.079 175.328 -0.465 0.000 1.018 30 H CA 0.059 56.011 56.048 -0.159 0.000 1.165 30 H CB -0.158 29.562 29.762 -0.071 0.000 1.411 30 H HN 0.507 nan 8.280 nan 0.000 0.569 31 A N 0.124 122.841 122.820 -0.171 0.000 2.540 31 A HA 0.393 6.482 4.320 2.948 0.000 0.239 31 A C 1.630 179.075 177.584 -0.231 0.000 1.061 31 A CA 0.888 52.804 52.037 -0.201 0.000 0.758 31 A CB -0.416 18.509 19.000 -0.125 0.000 0.991 31 A HN 0.659 nan 8.150 nan 0.000 0.502 32 G N 1.061 109.729 108.800 -0.221 0.000 2.218 32 G HA2 -0.065 5.664 3.960 2.948 0.000 0.216 32 G HA3 -0.065 5.664 3.960 2.948 0.000 0.216 32 G C -0.010 174.871 174.900 -0.032 0.000 0.994 32 G CA 0.874 45.911 45.100 -0.105 0.000 0.637 32 G HN 2.379 nan 8.290 nan 0.000 0.505 33 H N -2.860 116.189 119.070 -0.035 0.000 3.008 33 H HA 0.647 6.971 4.556 2.946 0.000 0.354 33 H C -0.712 174.613 175.328 -0.006 0.000 1.252 33 H CA -1.830 54.231 56.048 0.021 0.000 1.117 33 H CB 0.161 29.991 29.762 0.114 0.000 1.857 33 H HN 0.179 nan 8.280 nan 0.000 0.547 34 W N 0.995 122.461 121.300 0.277 0.000 2.190 34 W HA 0.399 6.826 4.660 2.944 0.000 0.330 34 W C -0.648 176.033 176.519 0.270 0.000 1.299 34 W CA -0.226 57.247 57.345 0.213 0.000 1.215 34 W CB 0.779 30.354 29.460 0.192 0.000 1.147 34 W HN 0.522 nan 8.180 nan 0.000 0.563 35 L N 3.957 125.413 121.223 0.389 0.000 2.409 35 L HA 0.597 6.706 4.340 2.948 0.000 0.272 35 L C -1.233 175.730 176.870 0.156 0.000 0.980 35 L CA -0.822 54.152 54.840 0.223 0.000 0.826 35 L CB 1.602 43.714 42.059 0.088 0.000 1.268 35 L HN 0.141 nan 8.230 nan 0.000 0.407 36 V N 6.636 126.552 119.914 0.004 0.000 2.370 36 V HA 0.471 6.360 4.120 2.948 0.000 0.279 36 V C 0.073 176.047 176.094 -0.201 0.000 1.029 36 V CA -0.239 62.013 62.300 -0.080 0.000 0.870 36 V CB 1.348 32.978 31.823 -0.322 0.000 0.984 36 V HN 0.590 nan 8.190 nan 0.000 0.451 37 I N 6.678 127.185 120.570 -0.104 0.000 2.382 37 I HA 0.385 6.324 4.170 2.948 0.000 0.285 37 I C -0.846 175.171 176.117 -0.166 0.000 1.007 37 I CA -0.701 60.433 61.300 -0.276 0.000 1.142 37 I CB 1.017 38.798 38.000 -0.365 0.000 1.289 37 I HN 0.732 nan 8.210 nan 0.000 0.453 38 Y N 5.135 125.185 120.300 -0.417 0.000 2.335 38 Y HA 0.695 7.000 4.550 2.924 0.000 0.338 38 Y C -1.481 174.330 175.900 -0.149 0.000 0.977 38 Y CA -1.313 56.676 58.100 -0.185 0.000 1.114 38 Y CB 0.766 39.072 38.460 -0.256 0.000 1.182 38 Y HN 0.240 nan 8.280 nan 0.000 0.463 39 F N 5.627 125.653 119.950 0.126 0.000 2.408 39 F HA 0.482 6.771 4.527 2.937 0.000 0.344 39 F C -0.513 175.418 175.800 0.219 0.000 1.112 39 F CA -0.772 57.254 58.000 0.043 0.000 1.096 39 F CB 0.981 40.015 39.000 0.057 0.000 1.129 39 F HN 0.623 nan 8.300 nan 0.000 0.486 40 Y N 1.606 122.047 120.300 0.234 0.000 2.545 40 Y HA 0.582 5.254 4.550 0.203 0.000 0.348 40 Y C -2.716 173.296 175.900 0.187 0.000 1.002 40 Y CA -3.278 54.963 58.100 0.235 0.000 1.039 40 Y CB 0.741 39.375 38.460 0.290 0.000 1.271 40 Y HN 0.214 nan 8.280 nan 0.000 0.467 41 P HA -0.049 nan 4.420 nan 0.000 0.215 41 P C -0.600 176.756 177.300 0.092 0.000 1.157 41 P CA 1.672 64.842 63.100 0.118 0.000 0.863 41 P CB 0.276 32.057 31.700 0.135 0.000 0.787 42 K N -1.095 119.443 120.400 0.229 0.000 2.542 42 K HA 0.289 6.377 4.320 2.948 0.000 0.259 42 K C -1.539 175.214 176.600 0.254 0.000 0.932 42 K CA -0.653 55.739 56.287 0.176 0.000 0.820 42 K CB 0.925 33.475 32.500 0.083 0.000 1.345 42 K HN -0.339 nan 8.250 nan 0.000 0.432 43 D N 1.351 121.841 120.400 0.150 0.000 2.423 43 D HA 0.108 6.516 4.640 2.948 0.000 0.238 43 D C -0.171 175.772 176.300 -0.594 0.000 1.142 43 D CA 0.989 54.823 54.000 -0.276 0.000 0.884 43 D CB 0.613 41.319 40.800 -0.158 0.000 1.199 43 D HN 0.640 nan 8.370 nan 0.000 0.438 44 S N -0.975 113.916 115.700 -1.348 0.000 3.521 44 S HA -0.171 6.067 4.470 2.948 0.000 0.328 44 S C 0.557 175.039 174.600 -0.197 0.000 1.165 44 S CA 1.150 58.969 58.200 -0.636 0.000 0.941 44 S CB -2.039 60.934 63.200 -0.378 0.000 0.951 44 S HN 0.731 nan 8.310 nan 0.000 0.539 45 T N -1.873 112.614 114.554 -0.112 0.000 2.927 45 T HA 0.592 6.710 4.350 2.948 0.000 0.281 45 T C -1.533 173.198 174.700 0.051 0.000 0.998 45 T CA -2.066 60.034 62.100 -0.001 0.000 1.019 45 T CB 1.443 70.334 68.868 0.039 0.000 1.061 45 T HN -0.131 nan 8.240 nan 0.000 0.518 46 P HA -0.022 nan 4.420 nan 0.000 0.214 46 P C 1.852 179.201 177.300 0.083 0.000 1.163 46 P CA 1.496 64.635 63.100 0.066 0.000 0.889 46 P CB -0.450 31.278 31.700 0.048 0.000 0.790 47 G N -0.995 107.854 108.800 0.081 0.000 2.421 47 G HA2 -0.227 5.502 3.960 2.948 0.000 0.216 47 G HA3 -0.227 5.502 3.960 2.948 0.000 0.216 47 G C 1.660 176.629 174.900 0.116 0.000 1.171 47 G CA 0.992 46.144 45.100 0.086 0.000 0.775 47 G HN 0.209 nan 8.290 nan 0.000 0.543 48 S N 0.082 115.872 115.700 0.150 0.000 2.428 48 S HA -0.047 6.192 4.470 2.948 0.000 0.230 48 S C 2.469 177.223 174.600 0.256 0.000 1.014 48 S CA 1.420 59.718 58.200 0.163 0.000 0.957 48 S CB -0.183 63.122 63.200 0.175 0.000 0.784 48 S HN 0.421 nan 8.310 nan 0.000 0.499 49 T N 1.887 116.626 114.554 0.307 0.000 2.812 49 T HA -0.057 6.062 4.350 2.948 0.000 0.264 49 T C 2.082 176.938 174.700 0.261 0.000 1.042 49 T CA 1.512 63.869 62.100 0.428 0.000 1.140 49 T CB -0.565 68.499 68.868 0.327 0.000 0.870 49 T HN 0.388 nan 8.240 nan 0.000 0.445 50 T N 1.728 116.373 114.554 0.152 0.000 2.708 50 T HA -0.126 5.993 4.350 2.948 0.000 0.266 50 T C 1.914 176.632 174.700 0.030 0.000 1.037 50 T CA 1.463 63.611 62.100 0.078 0.000 1.146 50 T CB -0.256 68.638 68.868 0.043 0.000 0.865 50 T HN 0.525 nan 8.240 nan 0.000 0.435 51 E N 0.445 120.659 120.200 0.023 0.000 2.051 51 E HA -0.118 6.001 4.350 2.948 0.000 0.192 51 E C 2.480 179.019 176.600 -0.100 0.000 0.991 51 E CA 1.220 57.575 56.400 -0.074 0.000 0.799 51 E CB -0.487 29.208 29.700 -0.007 0.000 0.748 51 E HN 0.503 nan 8.360 nan 0.000 0.449 52 G N 1.093 109.891 108.800 -0.003 0.000 2.418 52 G HA2 -0.241 5.488 3.960 2.948 0.000 0.217 52 G HA3 -0.241 5.488 3.960 2.948 0.000 0.217 52 G C 1.581 176.460 174.900 -0.036 0.000 1.158 52 G CA 0.729 45.742 45.100 -0.144 0.000 0.771 52 G HN 0.216 nan 8.290 nan 0.000 0.545 53 L N 0.311 121.649 121.223 0.192 0.000 2.141 53 L HA -0.038 6.071 4.340 2.948 0.000 0.209 53 L C 2.489 179.401 176.870 0.070 0.000 1.094 53 L CA 0.926 55.895 54.840 0.216 0.000 0.763 53 L CB -0.303 41.864 42.059 0.179 0.000 0.908 53 L HN 0.091 nan 8.230 nan 0.000 0.437 54 D N -0.133 120.238 120.400 -0.048 0.000 2.097 54 D HA -0.174 6.235 4.640 2.948 0.000 0.195 54 D C 2.076 178.256 176.300 -0.201 0.000 0.989 54 D CA 1.410 55.307 54.000 -0.171 0.000 0.827 54 D CB -0.183 40.424 40.800 -0.322 0.000 0.966 54 D HN 0.141 nan 8.370 nan 0.000 0.456 55 F N 0.904 120.722 119.950 -0.220 0.000 2.171 55 F HA -0.112 6.175 4.527 2.933 0.000 0.300 55 F C 2.232 177.973 175.800 -0.099 0.000 1.090 55 F CA 0.820 58.645 58.000 -0.292 0.000 1.293 55 F CB -0.627 37.931 39.000 -0.737 0.000 1.013 55 F HN -0.078 nan 8.300 nan 0.000 0.486 56 N N 0.304 119.148 118.700 0.240 0.000 2.120 56 N HA -0.150 6.359 4.740 2.948 0.000 0.188 56 N C 1.799 177.422 175.510 0.188 0.000 1.024 56 N CA 1.329 54.565 53.050 0.310 0.000 0.852 56 N CB -0.340 38.350 38.487 0.337 0.000 1.003 56 N HN 0.178 nan 8.380 nan 0.000 0.424 57 A N -0.258 122.634 122.820 0.119 0.000 2.067 57 A HA 0.029 6.118 4.320 2.948 0.000 0.219 57 A C 1.847 179.472 177.584 0.067 0.000 1.158 57 A CA 0.764 52.844 52.037 0.072 0.000 0.661 57 A CB -0.363 18.654 19.000 0.028 0.000 0.801 57 A HN 0.350 nan 8.150 nan 0.000 0.452 58 L N -0.805 120.480 121.223 0.103 0.000 2.607 58 L HA 0.111 6.220 4.340 2.948 0.000 0.228 58 L C 1.876 178.897 176.870 0.252 0.000 1.123 58 L CA -0.324 54.584 54.840 0.114 0.000 0.890 58 L CB -0.037 42.085 42.059 0.106 0.000 1.103 58 L HN 0.255 nan 8.230 nan 0.000 0.468 59 L N 1.424 122.807 121.223 0.266 0.000 2.021 59 L HA -0.163 5.946 4.340 2.948 0.000 0.215 59 L C -0.375 176.620 176.870 0.207 0.000 1.074 59 L CA 2.420 57.428 54.840 0.280 0.000 0.760 59 L CB -1.277 40.905 42.059 0.205 0.000 0.889 59 L HN 0.132 nan 8.230 nan 0.000 0.433 60 P HA -0.145 nan 4.420 nan 0.000 0.218 60 P C 1.345 178.661 177.300 0.028 0.000 1.148 60 P CA 1.181 64.320 63.100 0.064 0.000 0.822 60 P CB -0.019 31.703 31.700 0.035 0.000 0.784 61 E N -1.312 118.872 120.200 -0.027 0.000 2.106 61 E HA -0.112 6.007 4.350 2.948 0.000 0.192 61 E C 1.881 178.366 176.600 -0.192 0.000 0.984 61 E CA 1.109 57.415 56.400 -0.157 0.000 0.806 61 E CB -0.870 28.655 29.700 -0.293 0.000 0.750 61 E HN 0.344 nan 8.360 nan 0.000 0.458 62 F N 1.932 121.876 119.950 -0.009 0.000 2.186 62 F HA -0.110 6.191 4.527 2.956 0.000 0.299 62 F C 2.056 177.865 175.800 0.015 0.000 1.090 62 F CA 1.018 59.017 58.000 -0.001 0.000 1.307 62 F CB -0.173 38.826 39.000 -0.002 0.000 1.019 62 F HN -0.067 nan 8.300 nan 0.000 0.489 63 D N 0.362 120.867 120.400 0.176 0.000 2.117 63 D HA -0.149 6.259 4.640 2.948 0.000 0.197 63 D C 2.057 178.400 176.300 0.071 0.000 0.987 63 D CA 1.096 55.161 54.000 0.108 0.000 0.829 63 D CB -0.362 40.486 40.800 0.080 0.000 0.961 63 D HN 0.263 nan 8.370 nan 0.000 0.460 64 K N 0.503 120.925 120.400 0.038 0.000 2.160 64 K HA -0.073 6.016 4.320 2.948 0.000 0.206 64 K C 1.750 178.367 176.600 0.029 0.000 1.047 64 K CA 1.166 57.462 56.287 0.016 0.000 0.930 64 K CB 0.019 32.506 32.500 -0.022 0.000 0.720 64 K HN 0.034 nan 8.250 nan 0.000 0.450 65 A N -0.022 122.822 122.820 0.041 0.000 2.275 65 A HA 0.262 6.351 4.320 2.948 0.000 0.212 65 A C 1.385 179.065 177.584 0.161 0.000 1.201 65 A CA 0.616 52.694 52.037 0.067 0.000 0.843 65 A CB -0.076 18.929 19.000 0.008 0.000 0.873 65 A HN 0.374 nan 8.150 nan 0.000 0.492 66 G N -1.416 107.468 108.800 0.141 0.000 2.168 66 G HA2 -0.002 5.726 3.960 2.948 0.000 0.263 66 G HA3 -0.002 5.726 3.960 2.948 0.000 0.263 66 G C 0.541 175.550 174.900 0.183 0.000 0.977 66 G CA 0.533 45.720 45.100 0.144 0.000 0.659 66 G HN 1.593 nan 8.290 nan 0.000 0.533 67 A N -0.475 122.498 122.820 0.255 0.000 2.351 67 A HA 0.689 6.777 4.320 2.948 0.000 0.257 67 A C 0.492 178.184 177.584 0.181 0.000 1.087 67 A CA 0.242 52.473 52.037 0.324 0.000 0.798 67 A CB 0.630 19.875 19.000 0.409 0.000 1.033 67 A HN 0.209 nan 8.150 nan 0.000 0.488 68 K N 0.496 120.998 120.400 0.170 0.000 2.328 68 K HA 0.681 6.770 4.320 2.948 0.000 0.246 68 K C -1.108 175.442 176.600 -0.084 0.000 0.955 68 K CA -0.298 56.025 56.287 0.060 0.000 0.817 68 K CB 1.883 34.487 32.500 0.173 0.000 1.208 68 K HN 0.630 nan 8.250 nan 0.000 0.432 69 I N 2.294 122.731 120.570 -0.222 0.000 2.569 69 I HA 0.441 6.380 4.170 2.948 0.000 0.296 69 I C -0.623 175.285 176.117 -0.347 0.000 1.028 69 I CA -0.948 60.064 61.300 -0.481 0.000 1.082 69 I CB 1.554 38.991 38.000 -0.938 0.000 1.264 69 I HN 0.180 nan 8.210 nan 0.000 0.429 70 L N 4.496 125.475 121.223 -0.407 0.000 2.438 70 L HA 0.588 6.697 4.340 2.948 0.000 0.270 70 L C 0.057 176.596 176.870 -0.551 0.000 0.972 70 L CA -0.555 54.089 54.840 -0.328 0.000 0.831 70 L CB 2.077 43.941 42.059 -0.324 0.000 1.273 70 L HN 0.686 nan 8.230 nan 0.000 0.405 71 G N 2.297 110.790 108.800 -0.512 0.000 2.389 71 G HA2 0.640 6.369 3.960 2.948 0.000 0.317 71 G HA3 0.640 6.369 3.960 2.948 0.000 0.317 71 G C -0.932 173.631 174.900 -0.562 0.000 1.137 71 G CA -0.327 44.167 45.100 -1.010 0.000 0.870 71 G HN 0.283 nan 8.290 nan 0.000 0.496 72 V N 0.845 120.378 119.914 -0.635 0.000 2.686 72 V HA 0.791 6.679 4.120 2.948 0.000 0.306 72 V C -0.038 175.683 176.094 -0.620 0.000 1.065 72 V CA -0.514 61.458 62.300 -0.548 0.000 0.894 72 V CB 1.412 32.716 31.823 -0.865 0.000 1.004 72 V HN 1.261 nan 8.190 nan 0.000 0.424 73 S N 3.635 119.099 115.700 -0.393 0.000 2.688 73 S HA 0.568 6.807 4.470 2.948 0.000 0.275 73 S C 0.075 174.627 174.600 -0.081 0.000 1.175 73 S CA -0.549 57.421 58.200 -0.383 0.000 0.818 73 S CB 1.978 64.759 63.200 -0.699 0.000 1.157 73 S HN 0.894 nan 8.310 nan 0.000 0.482 74 R N 0.006 120.467 120.500 -0.065 0.000 2.388 74 R HA 0.322 6.431 4.340 2.948 0.000 0.247 74 R C -0.690 175.558 176.300 -0.087 0.000 0.931 74 R CA -0.361 55.710 56.100 -0.047 0.000 1.082 74 R CB -0.465 29.820 30.300 -0.025 0.000 1.135 74 R HN 0.509 nan 8.270 nan 0.000 0.525 75 D N 1.986 122.319 120.400 -0.111 0.000 2.357 75 D HA -0.014 6.394 4.640 2.948 0.000 0.242 75 D C 0.216 176.286 176.300 -0.384 0.000 1.153 75 D CA 0.423 54.315 54.000 -0.179 0.000 0.918 75 D CB 1.310 42.073 40.800 -0.062 0.000 1.181 75 D HN 0.346 nan 8.370 nan 0.000 0.435 76 S N -0.355 115.190 115.700 -0.259 0.000 2.596 76 S HA 0.054 6.293 4.470 2.948 0.000 0.260 76 S C 1.417 175.840 174.600 -0.294 0.000 1.336 76 S CA -0.855 57.212 58.200 -0.222 0.000 0.993 76 S CB 0.937 64.074 63.200 -0.105 0.000 0.923 76 S HN 0.257 nan 8.310 nan 0.000 0.567 77 V N 1.757 121.583 119.914 -0.147 0.000 2.343 77 V HA -0.149 5.740 4.120 2.948 0.000 0.247 77 V C 2.729 178.837 176.094 0.022 0.000 1.051 77 V CA 2.260 64.535 62.300 -0.041 0.000 1.036 77 V CB -1.071 30.754 31.823 0.003 0.000 0.654 77 V HN 1.017 nan 8.190 nan 0.000 0.451 78 K N 0.030 120.430 120.400 0.000 0.000 2.032 78 K HA -0.224 5.865 4.320 2.948 0.000 0.209 78 K C 2.502 179.135 176.600 0.056 0.000 1.048 78 K CA 1.864 58.166 56.287 0.025 0.000 0.927 78 K CB -0.341 32.163 32.500 0.007 0.000 0.712 78 K HN 0.406 nan 8.250 nan 0.000 0.441 79 S N -0.112 115.609 115.700 0.035 0.000 2.356 79 S HA -0.183 6.056 4.470 2.948 0.000 0.223 79 S C 1.889 176.642 174.600 0.256 0.000 1.032 79 S CA 1.250 59.503 58.200 0.088 0.000 1.005 79 S CB -0.396 62.822 63.200 0.030 0.000 0.867 79 S HN 0.457 nan 8.310 nan 0.000 0.449 80 H N 1.501 120.662 119.070 0.153 0.000 2.353 80 H HA 0.007 6.305 4.556 2.904 0.000 0.300 80 H C 1.996 177.419 175.328 0.158 0.000 1.090 80 H CA 1.605 57.786 56.048 0.223 0.000 1.327 80 H CB -0.807 29.055 29.762 0.166 0.000 1.383 80 H HN 0.444 nan 8.280 nan 0.000 0.508 81 D N 0.201 120.733 120.400 0.221 0.000 2.097 81 D HA -0.119 6.290 4.640 2.948 0.000 0.195 81 D C 1.897 178.246 176.300 0.081 0.000 0.989 81 D CA 0.770 54.836 54.000 0.111 0.000 0.827 81 D CB -0.184 40.660 40.800 0.073 0.000 0.966 81 D HN 0.327 nan 8.370 nan 0.000 0.456 82 N N 0.188 118.952 118.700 0.107 0.000 2.142 82 N HA -0.134 6.375 4.740 2.948 0.000 0.186 82 N C 1.830 177.409 175.510 0.115 0.000 1.023 82 N CA 0.382 53.481 53.050 0.083 0.000 0.852 82 N CB -0.635 37.898 38.487 0.076 0.000 0.998 82 N HN 0.291 nan 8.380 nan 0.000 0.424 83 F N 1.237 121.174 119.950 -0.023 0.000 2.075 83 F HA -0.225 6.051 4.527 2.914 0.000 0.297 83 F C 2.745 178.363 175.800 -0.303 0.000 1.113 83 F CA 1.035 58.981 58.000 -0.089 0.000 1.218 83 F CB -0.045 38.990 39.000 0.058 0.000 0.984 83 F HN -0.002 nan 8.300 nan 0.000 0.472 84 S N 0.140 115.695 115.700 -0.241 0.000 2.368 84 S HA -0.191 6.047 4.470 2.948 0.000 0.225 84 S C 2.090 176.452 174.600 -0.397 0.000 1.030 84 S CA 1.179 59.098 58.200 -0.468 0.000 0.999 84 S CB -0.574 62.529 63.200 -0.161 0.000 0.844 84 S HN 0.501 nan 8.310 nan 0.000 0.459 85 A N 1.126 123.827 122.820 -0.198 0.000 1.898 85 A HA -0.013 6.076 4.320 2.948 0.000 0.216 85 A C 2.049 179.532 177.584 -0.169 0.000 1.181 85 A CA 1.973 53.922 52.037 -0.146 0.000 0.620 85 A CB -0.666 18.293 19.000 -0.068 0.000 0.819 85 A HN 0.520 nan 8.150 nan 0.000 0.442 86 K N -0.326 119.977 120.400 -0.162 0.000 2.057 86 K HA -0.098 5.991 4.320 2.948 0.000 0.206 86 K C 1.876 178.343 176.600 -0.221 0.000 1.050 86 K CA 1.639 57.846 56.287 -0.133 0.000 0.935 86 K CB -0.130 32.341 32.500 -0.048 0.000 0.715 86 K HN 0.388 nan 8.250 nan 0.000 0.439 87 Q N -0.907 118.618 119.800 -0.458 0.000 2.424 87 Q HA 0.191 6.299 4.340 2.948 0.000 0.204 87 Q C 0.794 176.514 176.000 -0.467 0.000 0.933 87 Q CA 0.934 56.385 55.803 -0.586 0.000 0.929 87 Q CB 0.547 28.537 28.738 -1.246 0.000 1.037 87 Q HN 0.543 nan 8.270 nan 0.000 0.511 88 G N 1.266 109.818 108.800 -0.413 0.000 2.160 88 G HA2 -0.261 5.468 3.960 2.948 0.000 0.244 88 G HA3 -0.261 5.468 3.960 2.948 0.000 0.244 88 G C -0.092 174.743 174.900 -0.108 0.000 1.022 88 G CA -0.248 44.730 45.100 -0.203 0.000 0.741 88 G HN 0.337 nan 8.290 nan 0.000 0.508 89 F N -0.182 119.573 119.950 -0.324 0.000 2.572 89 F HA 0.309 6.569 4.527 2.889 0.000 0.370 89 F C 1.467 177.019 175.800 -0.414 0.000 1.103 89 F CA 0.037 57.724 58.000 -0.522 0.000 1.286 89 F CB 0.953 39.391 39.000 -0.937 0.000 1.105 89 F HN 0.217 nan 8.300 nan 0.000 0.583 90 A N 4.876 127.630 122.820 -0.110 0.000 2.574 90 A HA 0.325 6.413 4.320 2.948 0.000 0.283 90 A C -0.523 177.085 177.584 0.040 0.000 1.270 90 A CA -0.281 51.746 52.037 -0.015 0.000 0.945 90 A CB -0.522 18.519 19.000 0.069 0.000 1.127 90 A HN 0.647 nan 8.150 nan 0.000 0.522 91 F N -2.808 117.142 119.950 -0.001 0.000 2.603 91 F HA 0.863 7.140 4.527 2.917 0.000 0.317 91 F C -3.354 172.415 175.800 -0.051 0.000 1.066 91 F CA -3.477 54.492 58.000 -0.052 0.000 0.941 91 F CB 0.298 39.222 39.000 -0.127 0.000 1.291 91 F HN -0.219 nan 8.300 nan 0.000 0.472 92 P HA 0.458 nan 4.420 nan 0.000 0.277 92 P C -1.187 176.146 177.300 0.055 0.000 1.240 92 P CA -0.395 62.739 63.100 0.057 0.000 0.798 92 P CB 1.099 32.843 31.700 0.073 0.000 0.979 93 L N 1.402 122.606 121.223 -0.033 0.000 2.333 93 L HA 0.416 6.525 4.340 2.948 0.000 0.280 93 L C -0.450 176.410 176.870 -0.016 0.000 1.004 93 L CA -1.196 53.559 54.840 -0.142 0.000 0.820 93 L CB 1.947 43.760 42.059 -0.410 0.000 1.247 93 L HN 0.052 nan 8.230 nan 0.000 0.416 94 V N 1.904 121.800 119.914 -0.031 0.000 2.461 94 V HA 0.111 6.000 4.120 2.948 0.000 0.275 94 V C 0.610 176.857 176.094 0.256 0.000 1.047 94 V CA -0.188 62.151 62.300 0.064 0.000 0.955 94 V CB 1.502 33.278 31.823 -0.079 0.000 0.988 94 V HN 0.796 nan 8.190 nan 0.000 0.471 95 S N 3.043 118.863 115.700 0.200 0.000 2.642 95 S HA 0.142 6.381 4.470 2.948 0.000 0.309 95 S C 0.140 174.740 174.600 -0.000 0.000 1.125 95 S CA -0.615 57.591 58.200 0.009 0.000 1.055 95 S CB -0.283 62.849 63.200 -0.113 0.000 1.157 95 S HN 0.820 nan 8.310 nan 0.000 0.513 96 D N 3.725 124.131 120.400 0.010 0.000 2.896 96 D HA 0.330 6.739 4.640 2.948 0.000 0.240 96 D C 1.509 177.806 176.300 -0.005 0.000 1.193 96 D CA 0.004 54.011 54.000 0.013 0.000 0.983 96 D CB -0.258 40.568 40.800 0.043 0.000 1.074 96 D HN 0.673 nan 8.370 nan 0.000 0.496 97 G N 1.232 110.016 108.800 -0.026 0.000 2.469 97 G HA2 -0.291 5.438 3.960 2.948 0.000 0.220 97 G HA3 -0.291 5.438 3.960 2.948 0.000 0.220 97 G C 1.173 176.063 174.900 -0.016 0.000 1.136 97 G CA 1.084 46.164 45.100 -0.032 0.000 0.759 97 G HN 0.522 nan 8.290 nan 0.000 0.562 98 D N -0.124 120.272 120.400 -0.007 0.000 2.328 98 D HA 0.041 6.450 4.640 2.948 0.000 0.221 98 D C 0.694 176.996 176.300 0.004 0.000 1.072 98 D CA 0.158 54.156 54.000 -0.003 0.000 0.850 98 D CB -0.476 40.323 40.800 -0.002 0.000 0.922 98 D HN 0.472 nan 8.370 nan 0.000 0.516 99 E N -0.934 119.273 120.200 0.013 0.000 2.722 99 E HA -0.299 5.820 4.350 2.948 0.000 0.265 99 E C 1.037 177.655 176.600 0.029 0.000 1.081 99 E CA 0.389 56.804 56.400 0.026 0.000 0.781 99 E CB -1.357 28.350 29.700 0.013 0.000 1.372 99 E HN 0.496 nan 8.360 nan 0.000 0.423 100 A N 0.404 123.240 122.820 0.028 0.000 1.877 100 A HA -0.136 5.953 4.320 2.948 0.000 0.216 100 A C 2.030 179.642 177.584 0.046 0.000 1.186 100 A CA 1.620 53.669 52.037 0.021 0.000 0.620 100 A CB -0.203 18.805 19.000 0.013 0.000 0.822 100 A HN 0.253 nan 8.150 nan 0.000 0.443 101 L N -0.447 120.834 121.223 0.097 0.000 2.056 101 L HA -0.119 5.990 4.340 2.948 0.000 0.207 101 L C 2.511 179.542 176.870 0.268 0.000 1.078 101 L CA 1.829 56.789 54.840 0.201 0.000 0.749 101 L CB -0.724 41.460 42.059 0.209 0.000 0.901 101 L HN 0.483 nan 8.230 nan 0.000 0.433 102 C N -0.413 119.000 119.300 0.189 0.000 2.413 102 C HA -0.163 6.066 4.460 2.948 0.000 0.276 102 C C 2.822 177.771 174.990 -0.069 0.000 1.236 102 C CA 0.916 59.927 59.018 -0.012 0.000 1.735 102 C CB -1.015 26.732 27.740 0.011 0.000 2.031 102 C HN 0.488 nan 8.230 nan 0.000 0.474 103 R N 0.763 121.251 120.500 -0.021 0.000 2.092 103 R HA -0.081 6.028 4.340 2.948 0.000 0.231 103 R C 2.390 178.645 176.300 -0.074 0.000 1.119 103 R CA 1.451 57.524 56.100 -0.044 0.000 0.970 103 R CB -0.488 29.793 30.300 -0.032 0.000 0.864 103 R HN 0.560 nan 8.270 nan 0.000 0.440 104 A N 0.511 123.291 122.820 -0.066 0.000 1.940 104 A HA -0.140 5.949 4.320 2.948 0.000 0.219 104 A C 1.556 178.934 177.584 -0.343 0.000 1.176 104 A CA 1.248 53.172 52.037 -0.187 0.000 0.631 104 A CB -0.422 18.464 19.000 -0.190 0.000 0.814 104 A HN 0.238 nan 8.150 nan 0.000 0.446 105 F N -0.728 119.030 119.950 -0.320 0.000 2.765 105 F HA 0.169 6.473 4.527 2.962 0.000 0.302 105 F C 0.684 176.290 175.800 -0.324 0.000 1.111 105 F CA 0.294 58.000 58.000 -0.490 0.000 1.359 105 F CB -0.084 38.412 39.000 -0.840 0.000 1.097 105 F HN 0.311 nan 8.300 nan 0.000 0.577 106 D N 0.181 120.520 120.400 -0.102 0.000 2.708 106 D HA -0.175 6.233 4.640 2.948 0.000 0.236 106 D C 0.961 177.241 176.300 -0.032 0.000 1.146 106 D CA 0.935 54.900 54.000 -0.058 0.000 0.662 106 D CB -0.848 39.930 40.800 -0.036 0.000 1.059 106 D HN 0.258 nan 8.370 nan 0.000 0.428 107 V N -2.318 117.530 119.914 -0.109 0.000 3.647 107 V HA 0.263 6.151 4.120 2.948 0.000 0.279 107 V C 1.040 177.096 176.094 -0.063 0.000 1.314 107 V CA -0.239 61.998 62.300 -0.106 0.000 1.125 107 V CB 0.048 31.676 31.823 -0.325 0.000 0.907 107 V HN 0.234 nan 8.190 nan 0.000 0.434 108 I N 3.087 123.626 120.570 -0.052 0.000 2.308 108 I HA 0.477 6.415 4.170 2.948 0.000 0.293 108 I C 0.139 176.252 176.117 -0.006 0.000 1.078 108 I CA 0.024 61.311 61.300 -0.022 0.000 1.292 108 I CB 0.405 38.393 38.000 -0.020 0.000 1.423 108 I HN 0.249 nan 8.210 nan 0.000 0.493 109 K N 5.244 125.648 120.400 0.006 0.000 2.118 109 K HA 0.445 6.533 4.320 2.948 0.000 0.254 109 K C -0.125 176.485 176.600 0.017 0.000 0.961 109 K CA -0.659 55.635 56.287 0.013 0.000 0.876 109 K CB 2.136 34.648 32.500 0.020 0.000 1.077 109 K HN 0.487 nan 8.250 nan 0.000 0.440 110 E N 1.788 121.997 120.200 0.015 0.000 2.179 110 E HA 0.288 6.407 4.350 2.948 0.000 0.275 110 E C -1.147 175.464 176.600 0.019 0.000 0.945 110 E CA -0.537 55.873 56.400 0.018 0.000 0.792 110 E CB 0.996 30.704 29.700 0.013 0.000 1.125 110 E HN 0.295 nan 8.360 nan 0.000 0.397 111 K N 2.875 123.289 120.400 0.024 0.000 2.468 111 K HA 0.308 6.397 4.320 2.948 0.000 0.252 111 K C -1.079 175.532 176.600 0.018 0.000 0.932 111 K CA -0.733 55.565 56.287 0.018 0.000 0.794 111 K CB 1.826 34.338 32.500 0.019 0.000 1.241 111 K HN 0.494 nan 8.250 nan 0.000 0.428 112 N N 3.048 121.751 118.700 0.005 0.000 2.399 112 N HA 0.191 6.700 4.740 2.948 0.000 0.259 112 N C -0.796 174.700 175.510 -0.023 0.000 1.160 112 N CA 0.157 53.208 53.050 0.001 0.000 0.946 112 N CB 0.456 38.940 38.487 -0.006 0.000 1.156 112 N HN 0.258 nan 8.380 nan 0.000 0.489 113 M N 2.127 121.721 119.600 -0.009 0.000 2.470 113 M HA 0.146 6.395 4.480 2.948 0.000 0.285 113 M C -1.098 175.204 176.300 0.003 0.000 1.213 113 M CA -0.396 54.844 55.300 -0.101 0.000 0.901 113 M CB 1.398 33.945 32.600 -0.087 0.000 1.718 113 M HN 0.648 nan 8.290 nan 0.000 0.469 114 Y N 1.830 122.133 120.300 0.005 0.000 3.825 114 Y HA -0.210 6.107 4.550 2.945 0.000 0.221 114 Y C 1.066 176.968 175.900 0.004 0.000 1.195 114 Y CA 1.341 59.444 58.100 0.005 0.000 1.699 114 Y CB -2.258 36.205 38.460 0.005 0.000 1.531 114 Y HN 1.163 nan 8.280 nan 0.000 0.640 115 G N -0.269 108.574 108.800 0.071 0.000 2.153 115 G HA2 -0.320 5.409 3.960 2.948 0.000 0.252 115 G HA3 -0.320 5.409 3.960 2.948 0.000 0.252 115 G C 0.172 175.105 174.900 0.055 0.000 0.994 115 G CA 0.874 46.006 45.100 0.053 0.000 0.698 115 G HN 0.819 nan 8.290 nan 0.000 0.521 116 K N -2.398 118.042 120.400 0.068 0.000 2.499 116 K HA 0.647 6.736 4.320 2.948 0.000 0.284 116 K C -1.062 175.571 176.600 0.053 0.000 1.039 116 K CA -1.209 55.111 56.287 0.056 0.000 0.873 116 K CB 0.627 33.163 32.500 0.060 0.000 1.545 116 K HN -0.074 nan 8.250 nan 0.000 0.402 117 Q N 1.344 121.169 119.800 0.042 0.000 2.322 117 Q HA 0.337 6.446 4.340 2.948 0.000 0.256 117 Q C -0.784 175.244 176.000 0.046 0.000 0.960 117 Q CA -0.513 55.312 55.803 0.037 0.000 0.934 117 Q CB 1.589 30.341 28.738 0.024 0.000 1.200 117 Q HN 0.387 nan 8.270 nan 0.000 0.435 118 V N 4.583 124.531 119.914 0.057 0.000 2.417 118 V HA 0.364 6.253 4.120 2.948 0.000 0.291 118 V C -0.242 175.880 176.094 0.047 0.000 1.024 118 V CA -0.769 61.570 62.300 0.065 0.000 0.861 118 V CB 1.475 33.367 31.823 0.114 0.000 0.985 118 V HN 0.552 nan 8.190 nan 0.000 0.436 119 L N 3.964 125.208 121.223 0.035 0.000 2.334 119 L HA 0.989 7.098 4.340 2.948 0.000 0.275 119 L C 0.614 177.501 176.870 0.028 0.000 1.036 119 L CA 0.376 55.231 54.840 0.026 0.000 0.807 119 L CB 1.697 43.765 42.059 0.015 0.000 1.231 119 L HN 0.849 nan 8.230 nan 0.000 0.438 120 G N 1.622 110.437 108.800 0.026 0.000 2.601 120 G HA2 0.476 6.204 3.960 2.948 0.000 0.291 120 G HA3 0.476 6.204 3.960 2.948 0.000 0.291 120 G C -1.418 173.498 174.900 0.026 0.000 1.456 120 G CA -0.758 44.359 45.100 0.029 0.000 0.804 120 G HN 0.404 nan 8.290 nan 0.000 0.499 121 I N 1.003 121.591 120.570 0.030 0.000 2.517 121 I HA 0.143 6.082 4.170 2.948 0.000 0.285 121 I C 0.629 176.779 176.117 0.054 0.000 1.106 121 I CA 0.106 61.427 61.300 0.034 0.000 1.402 121 I CB 1.192 39.219 38.000 0.046 0.000 1.399 121 I HN 0.546 nan 8.210 nan 0.000 0.535 122 E N 7.619 127.846 120.200 0.046 0.000 2.174 122 E HA 0.179 6.298 4.350 2.948 0.000 0.282 122 E C -0.028 176.628 176.600 0.094 0.000 0.992 122 E CA -0.871 55.566 56.400 0.061 0.000 0.803 122 E CB 0.834 30.561 29.700 0.046 0.000 1.090 122 E HN 0.419 nan 8.360 nan 0.000 0.396 123 R N 2.905 123.474 120.500 0.114 0.000 2.488 123 R HA 0.034 6.142 4.340 2.948 0.000 0.317 123 R C -1.071 175.300 176.300 0.120 0.000 0.941 123 R CA 0.733 56.926 56.100 0.155 0.000 1.076 123 R CB 0.188 30.560 30.300 0.119 0.000 0.917 123 R HN 0.488 nan 8.270 nan 0.000 0.407 124 S N 1.841 117.662 115.700 0.201 0.000 2.556 124 S HA 0.474 6.713 4.470 2.948 0.000 0.271 124 S C -1.243 173.492 174.600 0.225 0.000 1.135 124 S CA -0.795 57.480 58.200 0.124 0.000 0.858 124 S CB 2.486 65.746 63.200 0.100 0.000 1.114 124 S HN 0.583 nan 8.310 nan 0.000 0.468 125 T N 1.884 116.441 114.554 0.005 0.000 2.909 125 T HA 0.765 6.884 4.350 2.948 0.000 0.299 125 T C -1.590 173.051 174.700 -0.100 0.000 1.073 125 T CA -0.413 61.790 62.100 0.172 0.000 0.999 125 T CB 0.684 69.764 68.868 0.355 0.000 1.098 125 T HN 0.404 nan 8.240 nan 0.000 0.477 126 F N 1.246 121.469 119.950 0.455 0.000 2.588 126 F HA 0.704 6.994 4.527 2.939 0.000 0.310 126 F C -0.849 175.185 175.800 0.390 0.000 1.082 126 F CA -1.184 57.089 58.000 0.454 0.000 0.929 126 F CB 1.542 40.781 39.000 0.398 0.000 1.254 126 F HN 0.292 nan 8.300 nan 0.000 0.455 127 L N 3.532 125.102 121.223 0.578 0.000 2.298 127 L HA 0.657 6.766 4.340 2.948 0.000 0.284 127 L C -1.482 175.632 176.870 0.407 0.000 1.013 127 L CA -0.669 54.446 54.840 0.458 0.000 0.824 127 L CB 1.147 43.445 42.059 0.398 0.000 1.221 127 L HN 0.591 nan 8.230 nan 0.000 0.418 128 L N 4.856 126.297 121.223 0.363 0.000 2.282 128 L HA 0.615 6.724 4.340 2.948 0.000 0.288 128 L C 0.330 177.240 176.870 0.066 0.000 1.033 128 L CA 0.170 55.150 54.840 0.233 0.000 0.807 128 L CB 1.541 43.725 42.059 0.208 0.000 1.209 128 L HN 0.828 nan 8.230 nan 0.000 0.423 129 S N 4.292 119.869 115.700 -0.204 0.000 2.608 129 S HA 0.419 6.658 4.470 2.948 0.000 0.261 129 S C -1.888 172.295 174.600 -0.694 0.000 1.314 129 S CA -0.790 56.865 58.200 -0.908 0.000 0.992 129 S CB 0.528 63.322 63.200 -0.677 0.000 0.935 129 S HN 0.621 nan 8.310 nan 0.000 0.564 130 P HA -0.007 nan 4.420 nan 0.000 0.221 130 P C 0.438 177.542 177.300 -0.327 0.000 1.145 130 P CA 1.016 63.813 63.100 -0.505 0.000 0.795 130 P CB -0.027 31.409 31.700 -0.441 0.000 0.775 131 E N -1.629 118.384 120.200 -0.311 0.000 2.479 131 E HA 0.264 6.383 4.350 2.948 0.000 0.193 131 E C 1.313 177.782 176.600 -0.219 0.000 1.049 131 E CA 0.470 56.738 56.400 -0.221 0.000 0.870 131 E CB -0.803 28.793 29.700 -0.174 0.000 0.944 131 E HN 0.097 nan 8.360 nan 0.000 0.492 132 G N 0.925 109.604 108.800 -0.202 0.000 2.137 132 G HA2 -0.309 5.420 3.960 2.948 0.000 0.237 132 G HA3 -0.309 5.420 3.960 2.948 0.000 0.237 132 G C -0.124 174.762 174.900 -0.023 0.000 1.002 132 G CA -0.140 44.879 45.100 -0.135 0.000 0.702 132 G HN 0.266 nan 8.290 nan 0.000 0.515 133 Q N -0.443 119.340 119.800 -0.029 0.000 2.256 133 Q HA 0.549 6.658 4.340 2.948 0.000 0.257 133 Q C 0.034 176.094 176.000 0.101 0.000 0.936 133 Q CA -0.872 54.955 55.803 0.040 0.000 0.903 133 Q CB 2.708 31.448 28.738 0.003 0.000 1.263 133 Q HN 0.140 nan 8.270 nan 0.000 0.440 134 V N 3.665 123.665 119.914 0.142 0.000 2.370 134 V HA -0.011 5.878 4.120 2.948 0.000 0.257 134 V C 1.104 177.299 176.094 0.169 0.000 1.064 134 V CA 0.101 62.525 62.300 0.206 0.000 0.975 134 V CB 0.343 32.284 31.823 0.197 0.000 1.067 134 V HN 0.763 nan 8.190 nan 0.000 0.485 135 V N 1.829 121.838 119.914 0.157 0.000 3.506 135 V HA 0.294 6.182 4.120 2.948 0.000 0.263 135 V C 0.434 176.555 176.094 0.046 0.000 1.203 135 V CA 0.595 62.956 62.300 0.102 0.000 1.133 135 V CB -0.226 31.646 31.823 0.082 0.000 0.802 135 V HN 0.800 nan 8.190 nan 0.000 0.459 136 Q N -0.297 119.525 119.800 0.036 0.000 2.426 136 Q HA 0.744 6.852 4.340 2.948 0.000 0.278 136 Q C -1.568 174.364 176.000 -0.114 0.000 1.007 136 Q CA -0.011 55.711 55.803 -0.134 0.000 0.850 136 Q CB 2.355 30.906 28.738 -0.311 0.000 1.427 136 Q HN 0.559 nan 8.270 nan 0.000 0.391 137 A N 2.675 125.296 122.820 -0.330 0.000 2.475 137 A HA 0.817 6.906 4.320 2.948 0.000 0.301 137 A C -2.032 175.290 177.584 -0.437 0.000 1.059 137 A CA -0.497 51.387 52.037 -0.256 0.000 0.710 137 A CB 1.499 20.534 19.000 0.057 0.000 1.288 137 A HN 0.623 nan 8.150 nan 0.000 0.408 138 W N 1.956 123.111 121.300 -0.241 0.000 2.647 138 W HA 0.490 6.922 4.660 2.953 0.000 0.328 138 W C -0.283 176.127 176.519 -0.181 0.000 1.018 138 W CA -0.437 56.849 57.345 -0.097 0.000 1.245 138 W CB 1.878 31.386 29.460 0.080 0.000 1.356 138 W HN 0.733 nan 8.180 nan 0.000 0.443 139 R N 1.639 122.189 120.500 0.082 0.000 2.832 139 R HA 0.371 6.479 4.340 2.948 0.000 0.271 139 R C 0.176 176.507 176.300 0.053 0.000 0.996 139 R CA -1.092 55.035 56.100 0.045 0.000 0.977 139 R CB 1.814 32.143 30.300 0.049 0.000 1.168 139 R HN 0.340 nan 8.270 nan 0.000 0.482 140 K N 0.058 120.483 120.400 0.040 0.000 3.148 140 K HA -0.151 5.938 4.320 2.948 0.000 0.267 140 K C -0.499 176.107 176.600 0.010 0.000 0.996 140 K CA 0.167 56.473 56.287 0.031 0.000 0.737 140 K CB -1.575 30.945 32.500 0.033 0.000 1.308 140 K HN 0.277 nan 8.250 nan 0.000 0.470 141 V N 1.369 121.265 119.914 -0.031 0.000 2.673 141 V HA -0.062 5.827 4.120 2.948 0.000 0.303 141 V C 0.937 176.959 176.094 -0.120 0.000 1.046 141 V CA 0.512 62.722 62.300 -0.150 0.000 1.126 141 V CB 0.710 32.299 31.823 -0.390 0.000 0.934 141 V HN 0.191 nan 8.190 nan 0.000 0.487 142 K N 3.817 124.149 120.400 -0.112 0.000 2.240 142 K HA 0.351 6.440 4.320 2.948 0.000 0.271 142 K C 0.733 177.284 176.600 -0.081 0.000 1.018 142 K CA -0.579 55.675 56.287 -0.055 0.000 0.874 142 K CB 1.758 34.251 32.500 -0.012 0.000 1.098 142 K HN 0.424 nan 8.250 nan 0.000 0.458 143 V N 2.353 122.234 119.914 -0.055 0.000 2.287 143 V HA -0.238 5.651 4.120 2.948 0.000 0.248 143 V C 1.050 177.123 176.094 -0.035 0.000 1.053 143 V CA 1.706 63.980 62.300 -0.044 0.000 1.027 143 V CB -0.506 31.309 31.823 -0.013 0.000 0.646 143 V HN 0.908 nan 8.190 nan 0.000 0.447 144 A N 0.317 123.120 122.820 -0.027 0.000 2.553 144 A HA 0.388 6.476 4.320 2.948 0.000 0.258 144 A C 1.606 179.167 177.584 -0.039 0.000 1.069 144 A CA 0.760 52.777 52.037 -0.034 0.000 0.767 144 A CB -0.966 18.022 19.000 -0.020 0.000 0.997 144 A HN 1.561 nan 8.150 nan 0.000 0.512 145 G N 1.221 109.977 108.800 -0.074 0.000 2.184 145 G HA2 -0.347 5.382 3.960 2.948 0.000 0.264 145 G HA3 -0.347 5.382 3.960 2.948 0.000 0.264 145 G C 0.983 175.809 174.900 -0.123 0.000 0.975 145 G CA 1.028 46.072 45.100 -0.093 0.000 0.642 145 G HN 1.149 nan 8.290 nan 0.000 0.536 146 H N 0.440 119.360 119.070 -0.250 0.000 2.293 146 H HA 0.042 6.364 4.556 2.944 0.000 0.300 146 H C 2.890 177.920 175.328 -0.497 0.000 1.082 146 H CA 1.999 57.843 56.048 -0.339 0.000 1.308 146 H CB -0.113 29.462 29.762 -0.311 0.000 1.375 146 H HN 0.598 nan 8.280 nan 0.000 0.495 147 A N 1.044 123.377 122.820 -0.812 0.000 1.940 147 A HA -0.200 5.889 4.320 2.948 0.000 0.219 147 A C 2.077 179.321 177.584 -0.566 0.000 1.176 147 A CA 1.926 53.277 52.037 -1.143 0.000 0.631 147 A CB -0.415 17.749 19.000 -1.395 0.000 0.814 147 A HN 0.505 nan 8.150 nan 0.000 0.446 148 D N -0.019 120.141 120.400 -0.399 0.000 2.117 148 D HA -0.052 6.357 4.640 2.948 0.000 0.197 148 D C 2.246 178.407 176.300 -0.231 0.000 0.987 148 D CA 1.522 55.365 54.000 -0.262 0.000 0.829 148 D CB -0.417 40.270 40.800 -0.189 0.000 0.961 148 D HN 0.439 nan 8.370 nan 0.000 0.460 149 A N 0.582 123.249 122.820 -0.254 0.000 1.898 149 A HA -0.109 5.980 4.320 2.948 0.000 0.216 149 A C 2.532 180.006 177.584 -0.184 0.000 1.181 149 A CA 1.046 52.987 52.037 -0.160 0.000 0.620 149 A CB -0.666 18.273 19.000 -0.103 0.000 0.819 149 A HN 0.138 nan 8.150 nan 0.000 0.442 150 V N -0.161 119.463 119.914 -0.483 0.000 2.343 150 V HA -0.224 5.665 4.120 2.948 0.000 0.247 150 V C 2.494 178.569 176.094 -0.033 0.000 1.051 150 V CA 1.908 63.936 62.300 -0.453 0.000 1.036 150 V CB -0.791 30.665 31.823 -0.611 0.000 0.654 150 V HN 0.606 nan 8.190 nan 0.000 0.451 151 L N 1.053 122.229 121.223 -0.078 0.000 2.017 151 L HA -0.085 6.024 4.340 2.948 0.000 0.208 151 L C 2.452 179.211 176.870 -0.183 0.000 1.073 151 L CA 2.421 57.101 54.840 -0.267 0.000 0.745 151 L CB -1.006 40.731 42.059 -0.537 0.000 0.894 151 L HN 0.209 nan 8.230 nan 0.000 0.432 152 A N -0.383 122.364 122.820 -0.121 0.000 1.902 152 A HA -0.122 5.967 4.320 2.948 0.000 0.217 152 A C 2.461 180.046 177.584 0.002 0.000 1.181 152 A CA 1.988 53.983 52.037 -0.069 0.000 0.623 152 A CB -1.246 17.728 19.000 -0.043 0.000 0.818 152 A HN 0.605 nan 8.150 nan 0.000 0.443 153 A N -0.476 122.412 122.820 0.114 0.000 1.902 153 A HA -0.012 6.077 4.320 2.948 0.000 0.217 153 A C 2.139 179.845 177.584 0.204 0.000 1.181 153 A CA 1.721 53.904 52.037 0.242 0.000 0.623 153 A CB -0.645 18.684 19.000 0.549 0.000 0.818 153 A HN 0.806 nan 8.150 nan 0.000 0.443 154 L N 0.045 121.330 121.223 0.104 0.000 2.012 154 L HA -0.171 5.937 4.340 2.948 0.000 0.210 154 L C 2.159 178.885 176.870 -0.240 0.000 1.073 154 L CA 2.432 57.212 54.840 -0.100 0.000 0.748 154 L CB -0.592 41.449 42.059 -0.030 0.000 0.891 154 L HN 0.354 nan 8.230 nan 0.000 0.431 155 K N -0.346 119.955 120.400 -0.165 0.000 2.097 155 K HA -0.109 5.980 4.320 2.948 0.000 0.206 155 K C 2.095 178.618 176.600 -0.128 0.000 1.049 155 K CA 1.314 57.503 56.287 -0.163 0.000 0.933 155 K CB -0.435 31.982 32.500 -0.139 0.000 0.717 155 K HN 0.522 nan 8.250 nan 0.000 0.442 156 A N 1.019 123.782 122.820 -0.096 0.000 1.902 156 A HA -0.191 5.897 4.320 2.948 0.000 0.217 156 A C 1.752 179.253 177.584 -0.138 0.000 1.181 156 A CA 1.534 53.506 52.037 -0.108 0.000 0.623 156 A CB -0.713 18.220 19.000 -0.113 0.000 0.818 156 A HN 0.304 nan 8.150 nan 0.000 0.443 157 H N -0.626 118.346 119.070 -0.163 0.000 2.357 157 H HA 0.106 6.432 4.556 2.949 0.000 0.301 157 H C 2.371 177.605 175.328 -0.157 0.000 1.082 157 H CA 1.517 57.469 56.048 -0.160 0.000 1.342 157 H CB -0.075 29.505 29.762 -0.304 0.000 1.389 157 H HN 0.510 nan 8.280 nan 0.000 0.511 158 A N 0.355 123.009 122.820 -0.275 0.000 2.121 158 A HA -0.067 6.022 4.320 2.948 0.000 0.218 158 A C 0.418 178.031 177.584 0.048 0.000 1.154 158 A CA 0.470 52.435 52.037 -0.119 0.000 0.679 158 A CB -0.002 18.806 19.000 -0.319 0.000 0.795 158 A HN 0.282 nan 8.150 nan 0.000 0.458 159 K N 0.000 120.398 120.400 -0.003 0.000 2.780 159 K HA 0.000 6.089 4.320 2.948 0.000 0.191 159 K CA 0.000 56.295 56.287 0.013 0.000 0.838 159 K CB 0.000 32.534 32.500 0.056 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543