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 3e1x_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QPR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 17 T N 2.996 117.562 114.554 0.021 0.000 2.824 17 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 17 T C 0.887 175.597 174.700 0.016 0.000 0.995 17 T CA 0.915 63.030 62.100 0.025 0.000 1.009 17 T CB 1.258 70.147 68.868 0.035 0.000 0.955 17 T HN 1.277 nan 8.240 nan 0.000 0.452 18 G N 2.734 111.543 108.800 0.015 0.000 2.143 18 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 18 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 18 G C 0.539 175.445 174.900 0.011 0.000 0.991 18 G CA 0.320 45.429 45.100 0.014 0.000 0.689 18 G HN 1.143 nan 8.290 nan 0.000 0.522 19 G N -0.645 108.157 108.800 0.004 0.000 2.782 19 G HA2 0.891 4.851 3.960 -0.000 0.000 0.201 19 G HA3 0.891 4.851 3.960 -0.000 0.000 0.201 19 G C 0.284 175.188 174.900 0.008 0.000 1.374 19 G CA 0.706 45.805 45.100 -0.001 0.000 1.039 19 G HN 1.707 nan 8.290 nan 0.000 0.576 20 S N -2.005 113.701 115.700 0.009 0.000 2.661 20 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 20 S C -0.616 173.999 174.600 0.024 0.000 1.138 20 S CA -0.590 57.623 58.200 0.023 0.000 0.855 20 S CB 1.537 64.760 63.200 0.039 0.000 1.136 20 S HN 0.538 nan 8.310 nan 0.000 0.484 21 S N 1.317 117.043 115.700 0.043 0.000 2.510 21 S HA 0.582 5.052 4.470 -0.000 0.000 0.279 21 S C 0.673 175.338 174.600 0.109 0.000 1.284 21 S CA -0.284 57.959 58.200 0.072 0.000 1.059 21 S CB 0.261 63.518 63.200 0.094 0.000 0.901 21 S HN 1.044 nan 8.310 nan 0.000 0.491 22 A N 3.165 126.072 122.820 0.146 0.000 2.327 22 A HA 0.549 4.869 4.320 -0.000 0.000 0.255 22 A C 0.446 178.090 177.584 0.100 0.000 1.099 22 A CA -0.612 51.523 52.037 0.163 0.000 0.801 22 A CB 0.029 19.182 19.000 0.255 0.000 1.062 22 A HN 0.923 nan 8.150 nan 0.000 0.496 23 V N -1.870 117.978 119.914 -0.110 0.000 2.713 23 V HA 0.761 4.881 4.120 -0.000 0.000 0.307 23 V C 0.661 176.418 176.094 -0.561 0.000 1.052 23 V CA -0.719 61.376 62.300 -0.342 0.000 0.967 23 V CB 0.611 32.313 31.823 -0.203 0.000 1.019 23 V HN 1.733 nan 8.190 nan 0.000 0.459 24 A N 2.502 124.814 122.820 -0.846 0.000 2.587 24 A HA 0.447 4.767 4.320 -0.000 0.000 0.235 24 A C 1.667 179.221 177.584 -0.050 0.000 1.044 24 A CA 0.845 52.652 52.037 -0.382 0.000 0.754 24 A CB -1.002 17.879 19.000 -0.199 0.000 0.968 24 A HN 2.840 nan 8.150 nan 0.000 0.509 25 G N 1.046 109.902 108.800 0.094 0.000 2.205 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 25 G C 1.000 175.697 174.900 -0.338 0.000 0.980 25 G CA 1.039 46.099 45.100 -0.065 0.000 0.632 25 G HN 1.003 nan 8.290 nan 0.000 0.533 26 Q N -1.202 118.349 119.800 -0.415 0.000 2.123 26 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 26 Q C 0.601 175.853 176.000 -1.247 0.000 0.966 26 Q CA 1.147 56.481 55.803 -0.780 0.000 0.845 26 Q CB 0.029 28.316 28.738 -0.752 0.000 0.907 26 Q HN 0.711 nan 8.270 nan 0.000 0.439 27 W N 0.619 121.534 121.300 -0.641 0.000 2.148 27 W HA 0.336 5.002 4.660 0.010 0.000 0.288 27 W C -1.960 173.912 176.519 -1.078 0.000 0.920 27 W CA -1.541 55.133 57.345 -1.120 0.000 1.904 27 W CB 1.324 30.301 29.460 -0.804 0.000 2.083 27 W HN 0.128 nan 8.180 nan 0.000 0.398 28 P HA -0.124 nan 4.420 nan 0.000 0.242 28 P C 0.624 177.862 177.300 -0.103 0.000 1.197 28 P CA 1.081 63.989 63.100 -0.318 0.000 0.765 28 P CB -0.032 31.532 31.700 -0.226 0.000 0.936 29 W N -0.665 120.680 121.300 0.075 0.000 3.077 29 W HA 0.372 5.026 4.660 -0.009 0.000 0.266 29 W C 0.679 177.269 176.519 0.118 0.000 1.300 29 W CA -0.494 56.896 57.345 0.075 0.000 1.586 29 W CB -1.255 28.236 29.460 0.052 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.652 30 Q N 3.057 122.882 119.800 0.041 0.000 2.313 30 Q HA 0.324 4.663 4.340 -0.000 0.000 0.266 30 Q C -0.195 175.968 176.000 0.271 0.000 0.989 30 Q CA -0.214 55.668 55.803 0.132 0.000 0.890 30 Q CB 1.120 29.818 28.738 -0.066 0.000 1.200 30 Q HN 0.237 nan 8.270 nan 0.000 0.396 31 V N 0.833 120.943 119.914 0.327 0.000 3.046 31 V HA 0.827 4.947 4.120 -0.000 0.000 0.316 31 V C -0.615 175.766 176.094 0.479 0.000 1.104 31 V CA -0.717 61.797 62.300 0.356 0.000 1.006 31 V CB 1.957 33.919 31.823 0.232 0.000 1.058 31 V HN 0.750 nan 8.190 nan 0.000 0.440 32 S N 2.207 118.101 115.700 0.323 0.000 2.437 32 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 32 S C -0.620 174.065 174.600 0.141 0.000 1.109 32 S CA -0.713 57.652 58.200 0.275 0.000 1.099 32 S CB 0.410 63.575 63.200 -0.058 0.000 1.004 32 S HN 0.700 nan 8.310 nan 0.000 0.475 33 I N 4.782 125.396 120.570 0.074 0.000 2.336 33 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 33 I C 0.488 176.603 176.117 -0.004 0.000 0.991 33 I CA -0.491 60.839 61.300 0.050 0.000 1.227 33 I CB 1.854 39.883 38.000 0.047 0.000 1.366 33 I HN 0.725 nan 8.210 nan 0.000 0.466 34 T N 2.633 117.234 114.554 0.078 0.000 2.918 34 T HA 0.500 4.850 4.350 -0.000 0.000 0.286 34 T C -1.017 173.731 174.700 0.079 0.000 1.026 34 T CA -0.715 61.413 62.100 0.046 0.000 1.031 34 T CB 1.918 70.793 68.868 0.011 0.000 1.046 34 T HN 0.384 nan 8.240 nan 0.000 0.479 35 Y N 1.361 121.568 120.300 -0.155 0.000 2.338 35 Y HA 0.470 5.019 4.550 -0.001 0.000 0.333 35 Y C 0.293 176.063 175.900 -0.216 0.000 0.968 35 Y CA -0.495 57.392 58.100 -0.356 0.000 1.123 35 Y CB 0.723 38.902 38.460 -0.468 0.000 1.165 35 Y HN 1.128 nan 8.280 nan 0.000 0.452 39 V N 2.509 122.407 119.914 -0.027 0.000 2.398 39 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 39 V C 0.223 176.353 176.094 0.060 0.000 1.026 39 V CA -1.175 61.142 62.300 0.027 0.000 0.868 39 V CB 1.450 33.297 31.823 0.040 0.000 0.982 39 V HN 0.399 nan 8.190 nan 0.000 0.443 40 H N 4.386 123.454 119.070 -0.004 0.000 3.107 40 H HA 0.083 4.638 4.556 -0.001 0.000 0.301 40 H C 0.574 175.937 175.328 0.057 0.000 0.981 40 H CA 1.025 57.081 56.048 0.014 0.000 1.443 40 H CB 1.563 31.314 29.762 -0.018 0.000 1.479 40 H HN 0.613 nan 8.280 nan 0.000 0.564 41 V N 3.166 122.837 119.914 -0.405 0.000 3.484 41 V HA 0.179 4.298 4.120 -0.000 0.000 0.252 41 V C 0.772 176.706 176.094 -0.268 0.000 1.282 41 V CA 0.573 62.753 62.300 -0.200 0.000 1.104 41 V CB -0.499 31.305 31.823 -0.030 0.000 0.868 41 V HN 0.805 nan 8.190 nan 0.000 0.457 42 C N -1.292 117.711 119.300 -0.495 0.000 3.306 42 C HA 0.897 5.357 4.460 -0.000 0.000 0.335 42 C C 0.452 175.404 174.990 -0.064 0.000 1.382 42 C CA -0.214 58.692 59.018 -0.187 0.000 1.254 42 C CB 0.945 28.635 27.740 -0.083 0.000 1.555 42 C HN 0.733 nan 8.230 nan 0.000 0.463 43 G N -0.566 108.320 108.800 0.144 0.000 2.535 43 G HA2 0.839 4.799 3.960 -0.000 0.000 0.303 43 G HA3 0.839 4.799 3.960 -0.000 0.000 0.303 43 G C -0.078 174.908 174.900 0.143 0.000 1.237 43 G CA -0.107 45.142 45.100 0.248 0.000 0.986 43 G HN 2.055 nan 8.290 nan 0.000 0.494 44 G N -1.776 107.130 108.800 0.177 0.000 2.608 44 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 44 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 44 G C -1.362 173.652 174.900 0.190 0.000 1.425 44 G CA -0.337 44.847 45.100 0.141 0.000 0.787 44 G HN 0.864 nan 8.290 nan 0.000 0.484 45 S N -0.478 115.334 115.700 0.187 0.000 2.594 45 S HA 0.495 4.965 4.470 -0.000 0.000 0.296 45 S C -0.718 174.019 174.600 0.228 0.000 1.124 45 S CA -0.499 57.850 58.200 0.248 0.000 1.011 45 S CB 1.714 65.040 63.200 0.211 0.000 1.016 45 S HN 0.759 nan 8.310 nan 0.000 0.485 46 L N 4.692 126.079 121.223 0.272 0.000 2.410 46 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 46 L C 0.753 177.745 176.870 0.203 0.000 1.152 46 L CA 0.522 55.509 54.840 0.245 0.000 0.855 46 L CB 0.880 43.096 42.059 0.262 0.000 1.129 46 L HN 0.625 nan 8.230 nan 0.000 0.463 47 V N 0.778 120.818 119.914 0.211 0.000 3.502 47 V HA 0.516 4.636 4.120 -0.000 0.000 0.288 47 V C 0.361 176.576 176.094 0.201 0.000 1.461 47 V CA 0.716 63.109 62.300 0.155 0.000 1.029 47 V CB -0.597 31.304 31.823 0.129 0.000 0.843 47 V HN 0.879 nan 8.190 nan 0.000 0.438 48 S N -0.726 115.167 115.700 0.322 0.000 2.724 48 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 48 S C 0.168 175.074 174.600 0.510 0.000 1.190 48 S CA 0.109 58.562 58.200 0.422 0.000 0.860 48 S CB 1.406 64.805 63.200 0.332 0.000 1.206 48 S HN 0.025 nan 8.310 nan 0.000 0.507 49 E N 0.255 120.656 120.200 0.336 0.000 2.268 49 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 49 E C 1.398 178.047 176.600 0.082 0.000 0.995 49 E CA 1.186 57.606 56.400 0.032 0.000 0.836 49 E CB -0.031 29.535 29.700 -0.224 0.000 0.763 49 E HN 0.603 nan 8.360 nan 0.000 0.491 50 Q N -1.576 118.309 119.800 0.143 0.000 2.103 50 Q HA 0.149 4.489 4.340 -0.000 0.000 0.219 50 Q C -1.206 174.629 176.000 -0.276 0.000 0.784 50 Q CA -0.283 55.478 55.803 -0.070 0.000 1.014 50 Q CB 0.666 29.314 28.738 -0.151 0.000 1.183 50 Q HN 0.102 nan 8.270 nan 0.000 0.469 51 W N -0.066 121.279 121.300 0.076 0.000 2.785 51 W HA 0.613 5.272 4.660 -0.002 0.000 0.333 51 W C -0.895 175.673 176.519 0.082 0.000 1.062 51 W CA -0.646 56.734 57.345 0.059 0.000 1.233 51 W CB 1.607 31.089 29.460 0.037 0.000 1.413 51 W HN -0.302 nan 8.180 nan 0.000 0.489 52 V N 4.129 124.207 119.914 0.273 0.000 2.735 52 V HA 0.490 4.609 4.120 -0.000 0.000 0.310 52 V C -0.408 175.808 176.094 0.203 0.000 1.061 52 V CA -1.152 61.272 62.300 0.205 0.000 0.913 52 V CB 1.899 33.800 31.823 0.130 0.000 1.005 52 V HN 0.385 nan 8.190 nan 0.000 0.428 53 L N 3.027 124.352 121.223 0.170 0.000 2.317 53 L HA 0.741 5.080 4.340 -0.000 0.000 0.281 53 L C 0.203 177.126 176.870 0.087 0.000 1.024 53 L CA 0.260 55.183 54.840 0.138 0.000 0.810 53 L CB 1.864 44.004 42.059 0.134 0.000 1.240 53 L HN 0.808 nan 8.230 nan 0.000 0.427 54 S N 1.738 117.459 115.700 0.035 0.000 2.973 54 S HA 0.837 5.307 4.470 -0.000 0.000 0.317 54 S C -1.249 173.286 174.600 -0.108 0.000 1.196 54 S CA -0.184 58.000 58.200 -0.027 0.000 0.894 54 S CB 1.603 64.773 63.200 -0.050 0.000 1.292 54 S HN 0.630 nan 8.310 nan 0.000 0.614 55 A N 0.453 123.137 122.820 -0.226 0.000 2.303 55 A HA 0.781 5.101 4.320 -0.000 0.000 0.317 55 A C 1.092 178.405 177.584 -0.452 0.000 1.149 55 A CA 0.098 51.916 52.037 -0.365 0.000 0.822 55 A CB 0.621 19.287 19.000 -0.556 0.000 1.131 55 A HN 1.337 nan 8.150 nan 0.000 0.493 56 A N 1.180 123.702 122.820 -0.497 0.000 1.972 56 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 56 A C 1.370 178.665 177.584 -0.482 0.000 1.169 56 A CA 1.475 53.214 52.037 -0.498 0.000 0.635 56 A CB -1.026 17.595 19.000 -0.632 0.000 0.810 56 A HN 1.054 nan 8.150 nan 0.000 0.446 57 H N 1.421 120.178 119.070 -0.522 0.000 4.160 57 H HA 0.095 4.651 4.556 -0.000 0.000 0.191 57 H C -0.016 175.269 175.328 -0.071 0.000 1.546 57 H CA 0.226 56.157 56.048 -0.195 0.000 1.415 57 H CB -0.792 28.931 29.762 -0.064 0.000 1.703 57 H HN 0.639 nan 8.280 nan 0.000 0.771 64 Y N 1.436 121.745 120.300 0.016 0.000 2.335 64 Y HA 0.641 5.191 4.550 -0.000 0.000 0.323 64 Y C 0.751 176.652 175.900 0.002 0.000 1.224 64 Y CA 0.177 58.315 58.100 0.063 0.000 1.241 64 Y CB 0.796 39.318 38.460 0.104 0.000 1.235 64 Y HN 0.306 nan 8.280 nan 0.000 0.492 65 E N 0.340 120.647 120.200 0.178 0.000 2.429 65 E HA 0.622 4.972 4.350 -0.000 0.000 0.276 65 E C -1.716 174.944 176.600 0.100 0.000 0.953 65 E CA -1.028 55.431 56.400 0.097 0.000 0.787 65 E CB 2.821 32.542 29.700 0.034 0.000 1.307 65 E HN 0.212 nan 8.360 nan 0.000 0.458 66 V N 1.742 121.695 119.914 0.065 0.000 2.487 66 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 66 V C -0.590 175.533 176.094 0.048 0.000 1.028 66 V CA -0.730 61.609 62.300 0.064 0.000 0.860 66 V CB 1.720 33.578 31.823 0.058 0.000 0.991 66 V HN 0.509 nan 8.190 nan 0.000 0.427 67 K N 4.587 125.013 120.400 0.043 0.000 2.274 67 K HA 0.794 5.114 4.320 -0.000 0.000 0.262 67 K C -1.563 175.073 176.600 0.061 0.000 0.961 67 K CA -0.451 55.845 56.287 0.015 0.000 0.833 67 K CB 1.240 33.702 32.500 -0.063 0.000 1.102 67 K HN 0.532 nan 8.250 nan 0.000 0.436 68 L N 2.547 123.814 121.223 0.075 0.000 2.341 68 L HA 0.591 4.931 4.340 -0.000 0.000 0.267 68 L C 0.980 177.915 176.870 0.109 0.000 1.009 68 L CA -0.188 54.727 54.840 0.126 0.000 0.819 68 L CB 2.089 44.229 42.059 0.135 0.000 1.323 68 L HN 0.880 nan 8.230 nan 0.000 0.425 69 G N 0.797 109.688 108.800 0.150 0.000 2.148 69 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.254 69 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.254 69 G C 0.225 175.176 174.900 0.085 0.000 0.981 69 G CA 0.107 45.290 45.100 0.139 0.000 0.670 69 G HN 0.962 nan 8.290 nan 0.000 0.528 70 A N -0.651 122.247 122.820 0.129 0.000 2.331 70 A HA 0.754 5.074 4.320 -0.000 0.000 0.283 70 A C 0.643 178.431 177.584 0.341 0.000 1.142 70 A CA 0.856 52.960 52.037 0.112 0.000 0.812 70 A CB 0.798 19.774 19.000 -0.040 0.000 1.074 70 A HN 0.924 nan 8.150 nan 0.000 0.497 71 H N 1.339 120.501 119.070 0.154 0.000 2.348 71 H HA 0.230 4.788 4.556 0.002 0.000 0.306 71 H C 0.200 175.733 175.328 0.341 0.000 1.034 71 H CA 1.239 57.428 56.048 0.235 0.000 1.395 71 H CB 0.160 29.970 29.762 0.080 0.000 1.495 71 H HN 0.639 nan 8.280 nan 0.000 0.616 72 Q N 1.347 121.103 119.800 -0.075 0.000 2.340 72 Q HA 0.217 4.557 4.340 -0.000 0.000 0.259 72 Q C 0.847 176.759 176.000 -0.147 0.000 0.964 72 Q CA -0.337 55.387 55.803 -0.130 0.000 0.900 72 Q CB 2.074 30.728 28.738 -0.139 0.000 1.228 72 Q HN 0.448 nan 8.270 nan 0.000 0.449 73 L N 1.699 122.745 121.223 -0.296 0.000 2.131 73 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 73 L C 0.736 177.462 176.870 -0.239 0.000 1.092 73 L CA 1.111 55.676 54.840 -0.458 0.000 0.759 73 L CB 0.066 41.705 42.059 -0.700 0.000 0.903 73 L HN 0.669 nan 8.230 nan 0.000 0.435 74 D N -0.939 119.368 120.400 -0.155 0.000 2.339 74 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 74 D C 0.530 176.803 176.300 -0.045 0.000 1.050 74 D CA 0.289 54.238 54.000 -0.086 0.000 0.856 74 D CB 0.392 41.155 40.800 -0.062 0.000 0.922 74 D HN 0.053 nan 8.370 nan 0.000 0.518 75 S N 0.140 115.808 115.700 -0.053 0.000 2.541 75 S HA 0.221 4.690 4.470 -0.000 0.000 0.283 75 S C -0.427 174.176 174.600 0.004 0.000 1.196 75 S CA -0.675 57.518 58.200 -0.013 0.000 1.062 75 S CB 1.313 64.497 63.200 -0.026 0.000 1.009 75 S HN 0.146 nan 8.310 nan 0.000 0.502 76 Y N 2.533 122.806 120.300 -0.045 0.000 2.411 76 Y HA 0.418 4.968 4.550 0.001 0.000 0.333 76 Y C 0.299 176.171 175.900 -0.046 0.000 1.186 76 Y CA 0.171 58.245 58.100 -0.045 0.000 1.381 76 Y CB 0.616 39.054 38.460 -0.036 0.000 1.273 76 Y HN 0.552 nan 8.280 nan 0.000 0.546 77 S N 4.051 119.077 115.700 -1.123 0.000 2.575 77 S HA 0.281 4.751 4.470 -0.000 0.000 0.278 77 S C -0.037 173.927 174.600 -1.060 0.000 1.139 77 S CA -0.709 57.002 58.200 -0.815 0.000 0.954 77 S CB 1.395 64.331 63.200 -0.439 0.000 1.054 77 S HN 0.872 nan 8.310 nan 0.000 0.483 78 E N 1.846 121.697 120.200 -0.581 0.000 2.482 78 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 78 E C 0.359 176.848 176.600 -0.185 0.000 1.047 78 E CA 0.608 56.845 56.400 -0.271 0.000 0.869 78 E CB 0.220 29.904 29.700 -0.025 0.000 0.836 78 E HN 0.613 nan 8.360 nan 0.000 0.520 79 D N 0.197 120.446 120.400 -0.251 0.000 2.333 79 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 79 D C 0.486 176.728 176.300 -0.098 0.000 0.984 79 D CA 0.187 54.091 54.000 -0.161 0.000 0.873 79 D CB 0.263 40.837 40.800 -0.376 0.000 0.935 79 D HN 0.067 nan 8.370 nan 0.000 0.521 80 A N 1.135 123.856 122.820 -0.164 0.000 2.371 80 A HA 0.366 4.686 4.320 -0.000 0.000 0.257 80 A C 0.331 177.889 177.584 -0.044 0.000 1.089 80 A CA -0.068 51.914 52.037 -0.092 0.000 0.794 80 A CB 0.795 19.714 19.000 -0.136 0.000 1.029 80 A HN -0.203 nan 8.150 nan 0.000 0.488 81 K N 1.047 121.450 120.400 0.004 0.000 2.378 81 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 81 K C -1.437 175.175 176.600 0.021 0.000 0.931 81 K CA -0.534 55.766 56.287 0.021 0.000 0.794 81 K CB 2.065 34.592 32.500 0.044 0.000 1.181 81 K HN 0.389 nan 8.250 nan 0.000 0.425 82 V N 0.866 120.791 119.914 0.018 0.000 2.555 82 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 82 V C -0.078 176.025 176.094 0.015 0.000 1.038 82 V CA -0.687 61.622 62.300 0.015 0.000 0.887 82 V CB 1.821 33.649 31.823 0.008 0.000 0.991 82 V HN 0.810 nan 8.190 nan 0.000 0.434 83 S N 2.348 118.057 115.700 0.016 0.000 2.549 83 S HA 0.742 5.211 4.470 -0.000 0.000 0.280 83 S C -0.147 174.458 174.600 0.010 0.000 1.109 83 S CA -0.255 57.949 58.200 0.007 0.000 0.905 83 S CB 2.036 65.237 63.200 0.001 0.000 1.081 83 S HN 1.003 nan 8.310 nan 0.000 0.477 84 T N 1.781 116.336 114.554 0.001 0.000 2.810 84 T HA 0.641 4.990 4.350 -0.000 0.000 0.277 84 T C -0.109 174.584 174.700 -0.012 0.000 0.973 84 T CA -0.810 61.297 62.100 0.012 0.000 0.949 84 T CB 0.211 69.084 68.868 0.008 0.000 1.075 84 T HN 0.529 nan 8.240 nan 0.000 0.537 85 L N 0.998 122.219 121.223 -0.004 0.000 2.307 85 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 85 L C 1.525 178.357 176.870 -0.064 0.000 1.023 85 L CA -0.874 53.932 54.840 -0.057 0.000 0.810 85 L CB 1.803 43.827 42.059 -0.058 0.000 1.231 85 L HN 0.846 nan 8.230 nan 0.000 0.423 86 K N 0.792 121.121 120.400 -0.118 0.000 2.186 86 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 86 K C -0.102 176.442 176.600 -0.093 0.000 1.052 86 K CA 0.950 57.174 56.287 -0.105 0.000 0.965 86 K CB 0.428 32.837 32.500 -0.151 0.000 0.746 86 K HN 0.583 nan 8.250 nan 0.000 0.457 87 D N -0.679 119.641 120.400 -0.133 0.000 2.837 87 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 87 D C -1.648 174.609 176.300 -0.071 0.000 1.236 87 D CA -0.503 53.450 54.000 -0.077 0.000 0.838 87 D CB 1.529 42.295 40.800 -0.056 0.000 1.647 87 D HN 0.041 nan 8.370 nan 0.000 0.486 88 I N 3.323 123.879 120.570 -0.023 0.000 2.447 88 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 88 I C -0.442 175.706 176.117 0.052 0.000 1.023 88 I CA -0.600 60.683 61.300 -0.028 0.000 1.083 88 I CB 1.781 39.717 38.000 -0.107 0.000 1.245 88 I HN 0.280 nan 8.210 nan 0.000 0.434 89 I N 8.400 129.043 120.570 0.123 0.000 2.537 89 I HA 0.308 4.478 4.170 -0.000 0.000 0.276 89 I C -2.372 173.909 176.117 0.272 0.000 1.063 89 I CA -1.768 59.655 61.300 0.205 0.000 1.144 89 I CB 1.211 39.358 38.000 0.245 0.000 1.252 89 I HN 0.228 nan 8.210 nan 0.000 0.480 90 P HA 0.025 nan 4.420 nan 0.000 0.274 90 P C -0.421 176.958 177.300 0.130 0.000 1.231 90 P CA 0.009 63.178 63.100 0.117 0.000 0.790 90 P CB 0.704 32.447 31.700 0.071 0.000 0.951 91 H N 3.646 122.599 119.070 -0.195 0.000 2.848 91 H HA 0.044 4.599 4.556 -0.000 0.000 0.341 91 H C -1.374 173.855 175.328 -0.166 0.000 1.060 91 H CA -0.952 54.782 56.048 -0.524 0.000 1.444 91 H CB 0.603 29.817 29.762 -0.913 0.000 1.446 91 H HN 0.201 nan 8.280 nan 0.000 0.583 92 P HA -0.137 nan 4.420 nan 0.000 0.222 92 P C 1.327 178.671 177.300 0.073 0.000 1.147 92 P CA 1.405 64.465 63.100 -0.066 0.000 0.790 92 P CB 0.107 31.735 31.700 -0.121 0.000 0.780 93 S N -2.739 113.114 115.700 0.254 0.000 2.522 93 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 93 S C 0.689 175.378 174.600 0.149 0.000 0.986 93 S CA -0.283 58.037 58.200 0.200 0.000 0.929 93 S CB -1.235 62.097 63.200 0.221 0.000 0.769 93 S HN 0.049 nan 8.310 nan 0.000 0.529 94 Y N 2.447 122.778 120.300 0.051 0.000 2.637 94 Y HA 0.384 4.934 4.550 0.000 0.000 0.350 94 Y C 0.637 176.553 175.900 0.027 0.000 1.069 94 Y CA -0.889 57.224 58.100 0.022 0.000 1.397 94 Y CB 0.104 38.566 38.460 0.003 0.000 1.163 94 Y HN 0.122 nan 8.280 nan 0.000 0.527 95 L N 4.863 125.821 121.223 -0.441 0.000 2.575 95 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 95 L C 0.013 176.646 176.870 -0.395 0.000 1.075 95 L CA 0.174 54.837 54.840 -0.296 0.000 0.867 95 L CB 0.117 42.083 42.059 -0.154 0.000 1.097 95 L HN 0.670 nan 8.230 nan 0.000 0.485 96 Q N -1.240 118.142 119.800 -0.696 0.000 3.011 96 Q HA 0.161 4.500 4.340 -0.000 0.000 0.299 96 Q C -1.101 174.643 176.000 -0.427 0.000 0.891 96 Q CA -0.839 54.700 55.803 -0.439 0.000 0.792 96 Q CB 1.137 29.741 28.738 -0.222 0.000 1.601 96 Q HN -0.001 nan 8.270 nan 0.000 0.462 97 E N -0.276 119.825 120.200 -0.165 0.000 2.442 97 E HA 0.265 4.615 4.350 -0.000 0.000 0.262 97 E C 0.923 177.466 176.600 -0.095 0.000 1.004 97 E CA 1.918 58.283 56.400 -0.058 0.000 0.928 97 E CB -0.104 29.540 29.700 -0.093 0.000 0.937 97 E HN 0.928 nan 8.360 nan 0.000 0.446 98 G N 2.897 111.676 108.800 -0.034 0.000 2.245 98 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 98 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 98 G C 0.441 175.476 174.900 0.226 0.000 0.985 98 G CA 0.488 45.591 45.100 0.005 0.000 0.625 98 G HN 0.733 nan 8.290 nan 0.000 0.536 99 S N 0.553 116.326 115.700 0.122 0.000 2.580 99 S HA 0.450 4.919 4.470 -0.000 0.000 0.266 99 S C 1.045 175.792 174.600 0.245 0.000 1.354 99 S CA 0.695 58.934 58.200 0.066 0.000 1.008 99 S CB 0.470 63.517 63.200 -0.255 0.000 0.898 99 S HN 0.964 nan 8.310 nan 0.000 0.555 100 Q N 1.673 121.572 119.800 0.166 0.000 2.407 100 Q HA 0.491 4.831 4.340 -0.000 0.000 0.214 100 Q C 0.916 177.029 176.000 0.188 0.000 1.043 100 Q CA -0.126 55.780 55.803 0.170 0.000 0.983 100 Q CB -0.153 28.652 28.738 0.111 0.000 1.211 100 Q HN 1.235 nan 8.270 nan 0.000 0.564 101 G N 0.960 109.807 108.800 0.078 0.000 2.176 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 101 G C -0.372 174.417 174.900 -0.185 0.000 1.024 101 G CA 0.301 45.283 45.100 -0.195 0.000 0.755 101 G HN 0.808 nan 8.290 nan 0.000 0.507 102 D N 0.276 120.610 120.400 -0.111 0.000 2.600 102 D HA 0.465 5.105 4.640 -0.000 0.000 0.226 102 D C 0.431 176.520 176.300 -0.352 0.000 1.119 102 D CA 0.058 53.878 54.000 -0.300 0.000 1.051 102 D CB -0.479 40.288 40.800 -0.054 0.000 1.106 102 D HN 0.578 nan 8.370 nan 0.000 0.491 103 I N 0.402 120.721 120.570 -0.418 0.000 2.841 103 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 103 I C -1.959 174.048 176.117 -0.183 0.000 1.304 103 I CA -0.726 60.382 61.300 -0.320 0.000 1.019 103 I CB 1.870 39.579 38.000 -0.485 0.000 1.282 103 I HN 0.165 nan 8.210 nan 0.000 0.432 104 A N 7.128 129.928 122.820 -0.034 0.000 2.455 104 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 104 A C -1.799 175.902 177.584 0.194 0.000 1.040 104 A CA -0.492 51.602 52.037 0.095 0.000 0.697 104 A CB 1.549 20.533 19.000 -0.027 0.000 1.265 104 A HN 0.650 nan 8.150 nan 0.000 0.407 105 L N 2.507 123.918 121.223 0.314 0.000 2.290 105 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 105 L C -0.779 176.260 176.870 0.283 0.000 1.078 105 L CA -0.211 54.819 54.840 0.316 0.000 0.815 105 L CB 0.958 43.174 42.059 0.262 0.000 1.162 105 L HN 0.603 nan 8.230 nan 0.000 0.435 106 L N 4.227 125.584 121.223 0.223 0.000 2.341 106 L HA 0.484 4.823 4.340 -0.000 0.000 0.278 106 L C -0.368 176.383 176.870 -0.198 0.000 1.005 106 L CA -0.489 54.360 54.840 0.015 0.000 0.818 106 L CB 1.753 43.789 42.059 -0.039 0.000 1.259 106 L HN 0.572 nan 8.230 nan 0.000 0.418 107 Q N 3.545 123.022 119.800 -0.538 0.000 2.314 107 Q HA 0.501 4.841 4.340 -0.000 0.000 0.259 107 Q C -0.907 174.771 176.000 -0.537 0.000 0.951 107 Q CA -0.689 54.464 55.803 -1.084 0.000 0.909 107 Q CB 1.456 29.307 28.738 -1.477 0.000 1.236 107 Q HN 0.585 nan 8.270 nan 0.000 0.444 108 L N 2.202 123.167 121.223 -0.430 0.000 2.473 108 L HA 0.042 4.381 4.340 -0.000 0.000 0.268 108 L C 1.483 178.228 176.870 -0.208 0.000 1.215 108 L CA -0.201 54.505 54.840 -0.224 0.000 0.823 108 L CB 0.509 42.483 42.059 -0.142 0.000 1.099 108 L HN 0.781 nan 8.230 nan 0.000 0.483 109 S N 0.281 115.907 115.700 -0.124 0.000 2.400 109 S HA -0.026 4.444 4.470 -0.000 0.000 0.232 109 S C 0.633 175.179 174.600 -0.089 0.000 1.025 109 S CA 1.143 59.286 58.200 -0.095 0.000 0.993 109 S CB -0.111 63.056 63.200 -0.055 0.000 0.808 109 S HN 0.443 nan 8.310 nan 0.000 0.478 110 R N 0.119 120.570 120.500 -0.082 0.000 2.740 110 R HA 0.404 4.744 4.340 -0.000 0.000 0.273 110 R C -3.165 173.092 176.300 -0.071 0.000 0.998 110 R CA -2.272 53.788 56.100 -0.066 0.000 0.900 110 R CB 0.729 31.004 30.300 -0.042 0.000 1.223 110 R HN 0.016 nan 8.270 nan 0.000 0.466 111 P HA 0.167 nan 4.420 nan 0.000 0.271 111 P C -0.266 176.998 177.300 -0.059 0.000 1.218 111 P CA -0.383 62.678 63.100 -0.066 0.000 0.780 111 P CB 0.462 32.122 31.700 -0.066 0.000 0.901 112 I N -0.982 119.556 120.570 -0.053 0.000 2.924 112 I HA 0.570 4.740 4.170 -0.000 0.000 0.316 112 I C 0.028 176.072 176.117 -0.122 0.000 1.014 112 I CA -0.715 60.565 61.300 -0.035 0.000 1.106 112 I CB -0.002 38.025 38.000 0.045 0.000 1.311 112 I HN 0.087 nan 8.210 nan 0.000 0.502 113 T N 3.776 118.290 114.554 -0.067 0.000 2.795 113 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 113 T C -0.267 174.462 174.700 0.048 0.000 0.980 113 T CA -0.005 62.032 62.100 -0.106 0.000 1.012 113 T CB 0.122 68.971 68.868 -0.030 0.000 0.936 113 T HN 0.245 nan 8.240 nan 0.000 0.457 114 F N 2.654 122.635 119.950 0.052 0.000 2.496 114 F HA 0.463 4.990 4.527 0.001 0.000 0.344 114 F C 1.383 177.210 175.800 0.044 0.000 1.155 114 F CA -0.758 57.276 58.000 0.056 0.000 1.302 114 F CB 0.273 39.307 39.000 0.055 0.000 1.159 114 F HN 0.672 nan 8.300 nan 0.000 0.595 115 S N 1.856 117.706 115.700 0.250 0.000 2.819 115 S HA 0.509 4.979 4.470 -0.000 0.000 0.299 115 S C 0.603 175.214 174.600 0.019 0.000 1.192 115 S CA -1.028 57.249 58.200 0.129 0.000 0.847 115 S CB 1.620 64.911 63.200 0.152 0.000 1.224 115 S HN 0.514 nan 8.310 nan 0.000 0.537 116 R N -0.780 119.665 120.500 -0.093 0.000 2.189 116 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 116 R C 0.603 176.574 176.300 -0.549 0.000 1.092 116 R CA 1.458 57.340 56.100 -0.363 0.000 0.989 116 R CB -0.380 29.587 30.300 -0.554 0.000 0.876 116 R HN 0.666 nan 8.270 nan 0.000 0.457 117 Y N -0.828 119.464 120.300 -0.013 0.000 2.481 117 Y HA 0.344 4.899 4.550 0.008 0.000 0.247 117 Y C 0.349 176.248 175.900 -0.001 0.000 1.151 117 Y CA -0.172 57.911 58.100 -0.030 0.000 1.238 117 Y CB 0.956 39.406 38.460 -0.018 0.000 1.179 117 Y HN -0.159 nan 8.280 nan 0.000 0.524 118 I N 1.294 121.943 120.570 0.132 0.000 2.503 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.282 118 I C -0.825 175.346 176.117 0.090 0.000 1.059 118 I CA -0.522 60.871 61.300 0.156 0.000 1.081 118 I CB 1.539 39.676 38.000 0.229 0.000 1.210 118 I HN -0.105 nan 8.210 nan 0.000 0.450 119 R N 6.137 126.635 120.500 -0.003 0.000 2.668 119 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 119 R C -2.918 173.310 176.300 -0.119 0.000 1.019 119 R CA -1.601 54.351 56.100 -0.246 0.000 0.894 119 R CB 3.072 33.310 30.300 -0.103 0.000 1.228 119 R HN 0.210 nan 8.270 nan 0.000 0.460 120 P HA 0.283 nan 4.420 nan 0.000 0.278 120 P C -0.807 176.446 177.300 -0.078 0.000 1.258 120 P CA -0.501 62.535 63.100 -0.107 0.000 0.811 120 P CB 1.109 32.715 31.700 -0.156 0.000 1.063 121 I N 0.274 120.736 120.570 -0.182 0.000 2.392 121 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 121 I C -0.021 175.879 176.117 -0.362 0.000 0.985 121 I CA -0.596 60.348 61.300 -0.594 0.000 1.221 121 I CB 1.247 38.549 38.000 -1.163 0.000 1.366 121 I HN 0.219 nan 8.210 nan 0.000 0.467 122 S N 7.253 122.698 115.700 -0.424 0.000 2.549 122 S HA 0.321 4.790 4.470 -0.000 0.000 0.283 122 S C -0.189 174.342 174.600 -0.116 0.000 1.320 122 S CA -0.427 57.592 58.200 -0.303 0.000 1.058 122 S CB 0.417 63.278 63.200 -0.566 0.000 0.882 122 S HN 0.389 nan 8.310 nan 0.000 0.498 123 L N 4.780 126.033 121.223 0.051 0.000 2.357 123 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 123 L C -1.899 175.159 176.870 0.314 0.000 1.080 123 L CA -2.047 52.889 54.840 0.161 0.000 0.803 123 L CB 0.483 42.606 42.059 0.108 0.000 1.174 123 L HN 0.394 nan 8.230 nan 0.000 0.443 124 P HA 0.219 nan 4.420 nan 0.000 0.276 124 P C -0.767 176.603 177.300 0.117 0.000 1.244 124 P CA -0.534 62.704 63.100 0.230 0.000 0.801 124 P CB 0.868 32.769 31.700 0.335 0.000 1.006 125 A N 1.643 124.477 122.820 0.023 0.000 2.406 125 A HA 0.396 4.715 4.320 -0.000 0.000 0.243 125 A C 1.757 179.343 177.584 0.004 0.000 1.082 125 A CA 0.305 52.344 52.037 0.003 0.000 0.786 125 A CB -0.549 18.424 19.000 -0.045 0.000 1.029 125 A HN 0.591 nan 8.150 nan 0.000 0.495 126 A N -0.004 122.817 122.820 0.002 0.000 1.958 126 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 126 A C 1.537 179.101 177.584 -0.033 0.000 1.178 126 A CA 1.951 53.981 52.037 -0.011 0.000 0.642 126 A CB -0.293 18.697 19.000 -0.017 0.000 0.816 126 A HN 0.691 nan 8.150 nan 0.000 0.453 127 Q N -0.885 118.883 119.800 -0.052 0.000 2.189 127 Q HA 0.457 4.797 4.340 -0.000 0.000 0.221 127 Q C 0.161 176.086 176.000 -0.124 0.000 0.848 127 Q CA 0.401 56.160 55.803 -0.074 0.000 1.007 127 Q CB -0.193 28.503 28.738 -0.069 0.000 1.116 127 Q HN 0.573 nan 8.270 nan 0.000 0.481 128 A N 0.718 123.447 122.820 -0.151 0.000 2.477 128 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 128 A C 0.092 177.475 177.584 -0.335 0.000 1.078 128 A CA 0.173 52.015 52.037 -0.325 0.000 0.770 128 A CB 0.486 19.246 19.000 -0.401 0.000 1.011 128 A HN 0.084 nan 8.150 nan 0.000 0.494 129 S N 0.687 116.116 115.700 -0.452 0.000 2.473 129 S HA 0.674 5.144 4.470 -0.000 0.000 0.307 129 S C -1.164 173.143 174.600 -0.488 0.000 1.094 129 S CA -0.196 57.825 58.200 -0.299 0.000 1.070 129 S CB 0.365 63.461 63.200 -0.174 0.000 1.019 129 S HN 0.446 nan 8.310 nan 0.000 0.480 130 F N 4.710 124.613 119.950 -0.079 0.000 2.402 130 F HA 0.421 4.946 4.527 -0.003 0.000 0.355 130 F C -1.806 173.961 175.800 -0.055 0.000 1.123 130 F CA -1.936 56.020 58.000 -0.074 0.000 1.021 130 F CB 1.217 40.175 39.000 -0.070 0.000 1.160 130 F HN 0.328 nan 8.300 nan 0.000 0.451 131 P HA 0.104 nan 4.420 nan 0.000 0.274 131 P C -0.619 176.712 177.300 0.052 0.000 1.231 131 P CA -0.500 62.621 63.100 0.035 0.000 0.790 131 P CB 0.659 32.364 31.700 0.008 0.000 0.951 132 N N 0.720 119.439 118.700 0.032 0.000 2.292 132 N HA 0.106 4.846 4.740 -0.000 0.000 0.258 132 N C 1.661 177.196 175.510 0.041 0.000 1.261 132 N CA 1.809 54.875 53.050 0.028 0.000 0.845 132 N CB -0.458 38.040 38.487 0.018 0.000 1.064 132 N HN 0.813 nan 8.380 nan 0.000 0.471 133 G N 0.162 108.988 108.800 0.044 0.000 2.199 133 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 133 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 133 G C 0.093 175.087 174.900 0.156 0.000 0.982 133 G CA 0.171 45.319 45.100 0.080 0.000 0.632 133 G HN 0.584 nan 8.290 nan 0.000 0.529 134 L N 2.605 123.899 121.223 0.119 0.000 2.499 134 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 134 L C 0.779 177.762 176.870 0.189 0.000 1.195 134 L CA -0.152 54.782 54.840 0.156 0.000 0.882 134 L CB -0.045 42.089 42.059 0.124 0.000 1.133 134 L HN 0.337 nan 8.230 nan 0.000 0.483 135 H N 5.430 124.523 119.070 0.037 0.000 3.157 135 H HA 0.159 4.714 4.556 -0.000 0.000 0.260 135 H C -0.129 175.255 175.328 0.093 0.000 1.232 135 H CA -0.705 55.377 56.048 0.057 0.000 1.488 135 H CB 0.162 29.968 29.762 0.073 0.000 1.548 135 H HN 0.703 nan 8.280 nan 0.000 0.487 136 c N 2.272 120.930 118.600 0.097 0.000 2.380 136 c HA 0.437 5.007 4.570 -0.000 0.000 0.393 136 c C 0.791 174.929 174.090 0.080 0.000 1.284 136 c CA -0.539 55.858 56.329 0.114 0.000 2.033 136 c CB 1.605 44.085 42.510 -0.050 0.000 2.165 136 c HN 0.679 nan 8.230 nan 0.000 0.540 137 T N 0.635 115.213 114.554 0.039 0.000 2.848 137 T HA 0.501 4.850 4.350 -0.000 0.000 0.285 137 T C -0.952 173.567 174.700 -0.302 0.000 0.995 137 T CA -0.240 61.767 62.100 -0.154 0.000 0.970 137 T CB 1.582 70.277 68.868 -0.288 0.000 0.976 137 T HN 0.581 nan 8.240 nan 0.000 0.441 138 V N 4.264 124.027 119.914 -0.251 0.000 2.483 138 V HA 0.850 4.970 4.120 -0.000 0.000 0.295 138 V C -0.244 175.653 176.094 -0.329 0.000 1.035 138 V CA -0.172 62.007 62.300 -0.201 0.000 0.896 138 V CB 1.588 33.425 31.823 0.024 0.000 0.986 138 V HN 1.120 nan 8.190 nan 0.000 0.447 139 T N 2.795 117.128 114.554 -0.369 0.000 2.916 139 T HA 0.988 5.338 4.350 -0.000 0.000 0.292 139 T C -0.127 174.375 174.700 -0.331 0.000 1.055 139 T CA -0.260 61.563 62.100 -0.460 0.000 1.009 139 T CB 1.769 70.204 68.868 -0.721 0.000 1.118 139 T HN 1.609 nan 8.240 nan 0.000 0.497 140 G N -0.565 107.982 108.800 -0.422 0.000 2.316 140 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 140 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 140 G C -1.494 173.170 174.900 -0.393 0.000 1.399 140 G CA -0.857 44.039 45.100 -0.338 0.000 0.833 140 G HN 0.672 nan 8.290 nan 0.000 0.565 141 W N 1.230 122.469 121.300 -0.101 0.000 2.862 141 W HA 0.416 5.076 4.660 -0.000 0.000 0.426 141 W C 0.965 177.382 176.519 -0.169 0.000 0.950 141 W CA -0.185 57.033 57.345 -0.211 0.000 2.150 141 W CB 0.993 30.183 29.460 -0.450 0.000 1.161 141 W HN 0.829 nan 8.180 nan 0.000 0.696 142 G N -0.532 108.332 108.800 0.107 0.000 2.588 142 G HA2 0.047 4.007 3.960 -0.000 0.000 0.278 142 G HA3 0.047 4.007 3.960 -0.000 0.000 0.278 142 G C -0.523 174.458 174.900 0.134 0.000 1.307 142 G CA -0.602 44.552 45.100 0.091 0.000 1.016 142 G HN 0.279 nan 8.290 nan 0.000 0.503 143 H N 2.256 121.368 119.070 0.070 0.000 3.440 143 H HA 0.046 4.602 4.556 -0.000 0.000 0.232 143 H C -1.348 173.997 175.328 0.030 0.000 1.130 143 H CA -1.267 54.809 56.048 0.047 0.000 1.459 143 H CB -0.158 29.630 29.762 0.044 0.000 1.607 143 H HN 0.277 nan 8.280 nan 0.000 0.515 154 P HA -0.018 nan 4.420 nan 0.000 0.271 154 P C -0.021 177.241 177.300 -0.064 0.000 1.216 154 P CA -0.602 62.366 63.100 -0.219 0.000 0.771 154 P CB 0.716 32.299 31.700 -0.196 0.000 0.864 155 L N 3.736 124.883 121.223 -0.127 0.000 2.578 155 L HA -0.052 4.288 4.340 -0.000 0.000 0.279 155 L C 0.474 177.171 176.870 -0.288 0.000 1.227 155 L CA 1.121 55.617 54.840 -0.574 0.000 0.900 155 L CB -0.382 41.384 42.059 -0.489 0.000 1.144 155 L HN 0.332 nan 8.230 nan 0.000 0.496 156 Q N 4.623 124.209 119.800 -0.356 0.000 2.214 156 Q HA 0.425 4.764 4.340 -0.000 0.000 0.251 156 Q C -0.836 175.022 176.000 -0.236 0.000 0.936 156 Q CA -0.377 55.312 55.803 -0.191 0.000 0.894 156 Q CB 1.722 30.379 28.738 -0.135 0.000 1.252 156 Q HN 0.770 nan 8.270 nan 0.000 0.448 157 Q N 0.336 120.045 119.800 -0.151 0.000 2.421 157 Q HA 0.788 5.128 4.340 -0.000 0.000 0.280 157 Q C -1.509 174.424 176.000 -0.111 0.000 1.085 157 Q CA -1.074 54.605 55.803 -0.207 0.000 0.807 157 Q CB 2.101 30.774 28.738 -0.108 0.000 1.405 157 Q HN 0.357 nan 8.270 nan 0.000 0.419 158 L N 0.475 121.620 121.223 -0.130 0.000 2.505 158 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 158 L C -1.360 175.480 176.870 -0.050 0.000 0.954 158 L CA -0.220 54.586 54.840 -0.057 0.000 0.852 158 L CB 2.340 44.372 42.059 -0.045 0.000 1.282 158 L HN 0.893 nan 8.230 nan 0.000 0.403 159 E N 3.922 124.125 120.200 0.005 0.000 2.289 159 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 159 E C -1.278 175.292 176.600 -0.049 0.000 1.032 159 E CA -0.576 55.840 56.400 0.026 0.000 0.854 159 E CB 1.110 30.882 29.700 0.121 0.000 1.046 159 E HN 0.578 nan 8.360 nan 0.000 0.409 160 V N 2.080 121.934 119.914 -0.100 0.000 2.668 160 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 160 V C -2.795 173.162 176.094 -0.228 0.000 1.071 160 V CA -2.637 59.573 62.300 -0.149 0.000 0.894 160 V CB 1.371 33.146 31.823 -0.081 0.000 1.008 160 V HN 0.587 nan 8.190 nan 0.000 0.425 161 P HA 0.399 nan 4.420 nan 0.000 0.279 161 P C -0.190 177.038 177.300 -0.120 0.000 1.239 161 P CA -0.312 62.630 63.100 -0.262 0.000 0.789 161 P CB 0.728 32.273 31.700 -0.258 0.000 0.933 162 L N 3.267 124.447 121.223 -0.073 0.000 2.456 162 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 162 L C 0.544 177.397 176.870 -0.029 0.000 1.189 162 L CA 0.272 55.076 54.840 -0.061 0.000 0.846 162 L CB -0.204 41.836 42.059 -0.031 0.000 1.111 162 L HN 0.256 nan 8.230 nan 0.000 0.475 163 I N 1.888 122.444 120.570 -0.024 0.000 2.466 163 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 163 I C 0.356 176.469 176.117 -0.006 0.000 1.026 163 I CA -0.459 60.837 61.300 -0.007 0.000 1.078 163 I CB 2.106 40.105 38.000 -0.001 0.000 1.249 163 I HN 0.684 nan 8.210 nan 0.000 0.429 164 S N 5.710 121.409 115.700 -0.001 0.000 2.566 164 S HA 0.060 4.530 4.470 -0.000 0.000 0.280 164 S C 1.384 175.980 174.600 -0.007 0.000 1.343 164 S CA -0.320 57.879 58.200 -0.002 0.000 1.036 164 S CB 0.732 63.933 63.200 0.002 0.000 0.866 164 S HN 0.841 nan 8.310 nan 0.000 0.526 165 R N 1.126 121.620 120.500 -0.011 0.000 2.120 165 R HA -0.118 4.221 4.340 -0.000 0.000 0.234 165 R C 1.384 177.682 176.300 -0.003 0.000 1.123 165 R CA 1.680 57.769 56.100 -0.019 0.000 0.975 165 R CB -0.627 29.659 30.300 -0.024 0.000 0.866 165 R HN 0.687 nan 8.270 nan 0.000 0.446 166 E N 0.905 121.106 120.200 0.002 0.000 2.047 166 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 166 E C 2.023 178.631 176.600 0.013 0.000 0.987 166 E CA 2.017 58.422 56.400 0.009 0.000 0.799 166 E CB -0.340 29.364 29.700 0.007 0.000 0.752 166 E HN 0.291 nan 8.360 nan 0.000 0.449 167 T N -0.079 114.481 114.554 0.010 0.000 2.746 167 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 167 T C 1.998 176.708 174.700 0.017 0.000 1.039 167 T CA 1.221 63.329 62.100 0.013 0.000 1.142 167 T CB -0.575 68.299 68.868 0.011 0.000 0.866 167 T HN 0.322 nan 8.240 nan 0.000 0.444 168 c N 1.613 120.220 118.600 0.013 0.000 2.429 168 c HA -0.070 4.500 4.570 -0.000 0.000 0.277 168 c C 2.567 176.680 174.090 0.038 0.000 1.262 168 c CA 0.836 57.175 56.329 0.017 0.000 1.733 168 c CB -1.604 40.900 42.510 -0.011 0.000 2.010 168 c HN 0.617 nan 8.230 nan 0.000 0.483 169 N N 0.088 118.810 118.700 0.038 0.000 2.166 169 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 169 N C 1.901 177.442 175.510 0.052 0.000 1.019 169 N CA 1.705 54.791 53.050 0.060 0.000 0.856 169 N CB -0.083 38.435 38.487 0.051 0.000 0.993 169 N HN 0.449 nan 8.380 nan 0.000 0.426 170 S N 0.745 116.467 115.700 0.037 0.000 2.368 170 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 170 S C 1.915 176.536 174.600 0.035 0.000 1.030 170 S CA 0.814 59.033 58.200 0.032 0.000 0.999 170 S CB -0.241 62.973 63.200 0.024 0.000 0.844 170 S HN 0.244 nan 8.310 nan 0.000 0.459 171 L N 0.947 122.192 121.223 0.038 0.000 2.017 171 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 171 L C 1.537 178.437 176.870 0.051 0.000 1.073 171 L CA 0.901 55.765 54.840 0.040 0.000 0.745 171 L CB -0.477 41.605 42.059 0.039 0.000 0.894 171 L HN 0.327 nan 8.230 nan 0.000 0.432 179 D N 0.938 121.341 120.400 0.005 0.000 2.358 179 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 179 D C 0.453 176.781 176.300 0.047 0.000 1.123 179 D CA 0.081 54.092 54.000 0.019 0.000 0.833 179 D CB 0.086 40.929 40.800 0.072 0.000 0.946 179 D HN 0.129 nan 8.370 nan 0.000 0.505 180 M N -0.079 119.522 119.600 0.001 0.000 2.662 180 M HA 0.511 4.990 4.480 -0.000 0.000 0.310 180 M C -0.976 175.303 176.300 -0.036 0.000 1.204 180 M CA -1.193 54.085 55.300 -0.036 0.000 0.891 180 M CB 3.423 35.940 32.600 -0.139 0.000 1.732 180 M HN -0.166 nan 8.290 nan 0.000 0.467 181 V N 0.114 120.014 119.914 -0.023 0.000 3.130 181 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 181 V C -1.437 174.669 176.094 0.019 0.000 1.158 181 V CA -0.420 61.871 62.300 -0.016 0.000 1.029 181 V CB 2.426 34.239 31.823 -0.016 0.000 1.057 181 V HN 1.074 nan 8.190 nan 0.000 0.436 182 c N 2.302 120.909 118.600 0.012 0.000 2.531 182 c HA 0.955 5.525 4.570 -0.000 0.000 0.369 182 c C 0.654 174.778 174.090 0.057 0.000 1.258 182 c CA 0.276 56.650 56.329 0.075 0.000 1.876 182 c CB 1.373 43.888 42.510 0.007 0.000 2.256 182 c HN 1.197 nan 8.230 nan 0.000 0.510 183 A N 0.532 123.427 122.820 0.125 0.000 3.019 183 A HA 0.584 4.903 4.320 -0.000 0.000 0.202 183 A C 0.501 178.120 177.584 0.058 0.000 0.924 183 A CA 0.504 52.548 52.037 0.012 0.000 1.156 183 A CB -0.792 18.115 19.000 -0.156 0.000 1.265 183 A HN 1.873 nan 8.150 nan 0.000 0.526 189 D N 0.382 120.795 120.400 0.022 0.000 2.779 189 D HA 0.435 5.075 4.640 -0.000 0.000 0.331 189 D C -1.198 175.115 176.300 0.022 0.000 1.331 189 D CA -0.455 53.562 54.000 0.028 0.000 0.866 189 D CB 2.031 42.851 40.800 0.033 0.000 1.409 189 D HN 0.414 nan 8.370 nan 0.000 0.486 190 A N 0.066 122.898 122.820 0.019 0.000 2.351 190 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 190 A C -0.053 177.538 177.584 0.012 0.000 1.087 190 A CA -0.081 51.960 52.037 0.005 0.000 0.798 190 A CB 0.304 19.291 19.000 -0.020 0.000 1.033 190 A HN 0.571 nan 8.150 nan 0.000 0.488 191 c N -0.496 118.115 118.600 0.018 0.000 3.161 191 c HA 0.541 5.111 4.570 -0.000 0.000 0.330 191 c C 0.281 174.355 174.090 -0.027 0.000 1.396 191 c CA -0.626 55.717 56.329 0.024 0.000 1.536 191 c CB 1.219 43.778 42.510 0.082 0.000 1.978 191 c HN 0.960 nan 8.230 nan 0.000 0.454 192 Q N 0.246 119.990 119.800 -0.094 0.000 2.269 192 Q HA 0.338 4.678 4.340 -0.000 0.000 0.300 192 Q C 1.092 176.947 176.000 -0.241 0.000 1.070 192 Q CA 1.732 57.418 55.803 -0.194 0.000 0.957 192 Q CB -0.094 28.460 28.738 -0.308 0.000 1.131 192 Q HN 1.288 nan 8.270 nan 0.000 0.377 193 G N 3.934 112.706 108.800 -0.046 0.000 2.238 193 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 193 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 193 G C 0.371 175.420 174.900 0.248 0.000 0.996 193 G CA 0.209 45.383 45.100 0.123 0.000 0.632 193 G HN 0.727 nan 8.290 nan 0.000 0.503 194 D N 1.088 121.559 120.400 0.119 0.000 2.305 194 D HA 0.182 4.822 4.640 -0.000 0.000 0.206 194 D C 1.521 177.874 176.300 0.088 0.000 0.974 194 D CA 0.814 54.877 54.000 0.105 0.000 0.871 194 D CB 0.018 40.838 40.800 0.034 0.000 0.947 194 D HN 0.380 nan 8.370 nan 0.000 0.516 195 S N -0.576 115.178 115.700 0.091 0.000 2.554 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.290 195 S C 1.608 176.232 174.600 0.040 0.000 1.309 195 S CA 0.871 59.139 58.200 0.112 0.000 1.047 195 S CB 0.839 64.233 63.200 0.323 0.000 0.828 195 S HN 0.476 nan 8.310 nan 0.000 0.509 196 G N 1.397 110.188 108.800 -0.015 0.000 2.253 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 196 G C 0.405 175.324 174.900 0.032 0.000 0.998 196 G CA 0.100 45.168 45.100 -0.053 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.524 197 G N 0.567 109.406 108.800 0.065 0.000 2.547 197 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 197 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 197 G C -2.268 172.693 174.900 0.103 0.000 1.211 197 G CA -0.544 44.611 45.100 0.091 0.000 0.950 197 G HN 0.311 nan 8.290 nan 0.000 0.504 198 P HA 0.247 nan 4.420 nan 0.000 0.284 198 P C -0.991 176.336 177.300 0.045 0.000 1.253 198 P CA -0.505 62.657 63.100 0.104 0.000 0.800 198 P CB 1.975 33.799 31.700 0.208 0.000 0.961 199 L N 2.884 124.106 121.223 -0.002 0.000 2.277 199 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 199 L C -0.441 176.357 176.870 -0.120 0.000 1.028 199 L CA 0.044 54.781 54.840 -0.171 0.000 0.835 199 L CB 0.522 42.276 42.059 -0.507 0.000 1.215 199 L HN 0.203 nan 8.230 nan 0.000 0.425 200 S N 4.132 119.819 115.700 -0.022 0.000 2.438 200 S HA 0.530 5.000 4.470 -0.000 0.000 0.293 200 S C -0.514 174.297 174.600 0.352 0.000 1.141 200 S CA -0.543 57.777 58.200 0.200 0.000 1.080 200 S CB 0.622 64.093 63.200 0.452 0.000 0.978 200 S HN 0.690 nan 8.310 nan 0.000 0.479 201 c N 5.347 124.085 118.600 0.230 0.000 2.411 201 c HA 0.657 5.227 4.570 -0.000 0.000 0.330 201 c C -2.357 171.801 174.090 0.113 0.000 1.224 201 c CA -1.677 54.748 56.329 0.159 0.000 1.770 201 c CB 1.322 43.750 42.510 -0.137 0.000 2.297 201 c HN 0.580 nan 8.230 nan 0.000 0.507 202 P HA 0.373 nan 4.420 nan 0.000 0.293 202 P C -1.034 176.148 177.300 -0.196 0.000 1.300 202 P CA 0.071 62.777 63.100 -0.658 0.000 0.792 202 P CB 1.512 32.713 31.700 -0.831 0.000 0.925 203 V N 3.809 123.663 119.914 -0.100 0.000 2.711 203 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 203 V C -0.008 176.079 176.094 -0.012 0.000 1.097 203 V CA -0.434 61.855 62.300 -0.018 0.000 0.906 203 V CB 1.186 33.021 31.823 0.020 0.000 1.015 203 V HN 0.611 nan 8.190 nan 0.000 0.427 204 E N 4.357 124.526 120.200 -0.052 0.000 2.476 204 E HA -0.239 4.111 4.350 -0.000 0.000 0.251 204 E C 1.050 177.627 176.600 -0.039 0.000 1.130 204 E CA 1.186 57.566 56.400 -0.033 0.000 0.736 204 E CB -1.528 28.172 29.700 0.001 0.000 1.298 204 E HN 2.030 nan 8.360 nan 0.000 0.400 205 G N -0.933 107.810 108.800 -0.095 0.000 2.184 205 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 205 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 205 G C 0.411 175.237 174.900 -0.124 0.000 0.975 205 G CA 0.841 45.882 45.100 -0.100 0.000 0.642 205 G HN 0.297 nan 8.290 nan 0.000 0.536 206 L N -2.067 119.069 121.223 -0.145 0.000 2.299 206 L HA 0.852 5.192 4.340 -0.000 0.000 0.268 206 L C -0.060 176.599 176.870 -0.351 0.000 1.012 206 L CA -1.425 53.337 54.840 -0.130 0.000 0.816 206 L CB 1.066 43.077 42.059 -0.080 0.000 1.355 206 L HN 0.115 nan 8.230 nan 0.000 0.457 207 W N -0.549 120.693 121.300 -0.096 0.000 2.632 207 W HA 0.555 5.208 4.660 -0.012 0.000 0.328 207 W C -1.001 175.295 176.519 -0.371 0.000 1.044 207 W CA -0.213 57.090 57.345 -0.070 0.000 1.225 207 W CB 1.077 30.553 29.460 0.026 0.000 1.396 207 W HN 0.098 nan 8.180 nan 0.000 0.499 208 Y N 2.244 122.592 120.300 0.080 0.000 2.485 208 Y HA 0.434 4.984 4.550 0.001 0.000 0.345 208 Y C -0.149 175.669 175.900 -0.136 0.000 0.998 208 Y CA -1.333 56.753 58.100 -0.023 0.000 1.059 208 Y CB 1.659 40.212 38.460 0.155 0.000 1.234 208 Y HN 0.150 nan 8.280 nan 0.000 0.461 209 L N 2.863 124.065 121.223 -0.036 0.000 2.462 209 L HA 0.183 4.523 4.340 -0.000 0.000 0.283 209 L C 0.809 177.612 176.870 -0.112 0.000 1.166 209 L CA 0.907 55.694 54.840 -0.087 0.000 0.964 209 L CB -0.354 41.662 42.059 -0.072 0.000 1.294 209 L HN 0.812 nan 8.230 nan 0.000 0.449 210 T N 2.496 116.864 114.554 -0.310 0.000 2.937 210 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 210 T C 0.660 175.221 174.700 -0.232 0.000 1.051 210 T CA 0.836 62.615 62.100 -0.536 0.000 1.141 210 T CB 0.043 68.350 68.868 -0.935 0.000 0.879 210 T HN 0.687 nan 8.240 nan 0.000 0.459 211 G N -0.108 108.594 108.800 -0.164 0.000 2.690 211 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 211 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 211 G C -1.747 173.217 174.900 0.107 0.000 1.403 211 G CA -0.774 44.315 45.100 -0.019 0.000 0.864 211 G HN 0.260 nan 8.290 nan 0.000 0.480 212 I N 1.017 121.691 120.570 0.175 0.000 2.436 212 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 212 I C 0.077 176.269 176.117 0.125 0.000 1.010 212 I CA -1.021 60.361 61.300 0.136 0.000 1.098 212 I CB 2.241 40.269 38.000 0.048 0.000 1.266 212 I HN 0.134 nan 8.210 nan 0.000 0.434 213 V N 5.364 125.324 119.914 0.077 0.000 2.509 213 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 213 V C 0.986 177.031 176.094 -0.082 0.000 1.014 213 V CA 0.742 62.925 62.300 -0.195 0.000 1.127 213 V CB 0.864 32.606 31.823 -0.136 0.000 0.925 213 V HN 0.971 nan 8.190 nan 0.000 0.480 214 S N 4.602 120.209 115.700 -0.155 0.000 2.655 214 S HA 0.149 4.619 4.470 -0.000 0.000 0.231 214 S C -0.001 174.739 174.600 0.234 0.000 1.044 214 S CA -0.164 58.086 58.200 0.083 0.000 0.910 214 S CB 0.364 63.543 63.200 -0.035 0.000 0.833 214 S HN 0.679 nan 8.310 nan 0.000 0.581 215 W N 2.089 123.297 121.300 -0.155 0.000 2.278 215 W HA 0.714 5.375 4.660 0.001 0.000 0.317 215 W C 0.499 176.906 176.519 -0.186 0.000 1.030 215 W CA -1.593 55.653 57.345 -0.164 0.000 1.334 215 W CB -0.281 29.107 29.460 -0.121 0.000 1.215 215 W HN 0.384 nan 8.180 nan 0.000 0.405 216 G N 1.245 110.073 108.800 0.047 0.000 3.899 216 G HA2 0.044 4.004 3.960 -0.000 0.000 0.293 216 G HA3 0.044 4.004 3.960 -0.000 0.000 0.293 216 G C 0.213 175.115 174.900 0.004 0.000 1.054 216 G CA -0.175 44.912 45.100 -0.020 0.000 0.846 216 G HN 0.235 nan 8.290 nan 0.000 0.525 217 D N 0.414 120.827 120.400 0.022 0.000 2.433 217 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 217 D C 2.238 178.556 176.300 0.031 0.000 1.114 217 D CA 0.366 54.375 54.000 0.014 0.000 0.837 217 D CB 0.947 41.741 40.800 -0.010 0.000 0.984 217 D HN 0.236 nan 8.370 nan 0.000 0.505 218 A N 0.139 122.985 122.820 0.044 0.000 1.908 218 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 218 A C 1.687 179.296 177.584 0.041 0.000 1.181 218 A CA 1.053 53.120 52.037 0.049 0.000 0.627 218 A CB -0.671 18.365 19.000 0.060 0.000 0.818 218 A HN 0.400 nan 8.150 nan 0.000 0.445 219 c N -1.779 116.844 118.600 0.039 0.000 4.114 219 c HA -0.077 4.492 4.570 -0.000 0.000 0.300 219 c C 1.600 175.713 174.090 0.039 0.000 1.423 219 c CA 0.833 57.189 56.329 0.045 0.000 2.034 219 c CB -2.416 40.130 42.510 0.061 0.000 1.299 219 c HN 2.438 nan 8.230 nan 0.000 0.727 220 G N -0.995 107.826 108.800 0.034 0.000 2.175 220 G HA2 0.188 4.148 3.960 -0.000 0.000 0.244 220 G HA3 0.188 4.148 3.960 -0.000 0.000 0.244 220 G C 0.253 175.169 174.900 0.028 0.000 0.982 220 G CA 0.718 45.836 45.100 0.030 0.000 0.641 220 G HN 2.460 nan 8.290 nan 0.000 0.527 221 A N 0.298 123.136 122.820 0.031 0.000 2.498 221 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 221 A C 0.951 178.552 177.584 0.029 0.000 1.068 221 A CA 0.457 52.511 52.037 0.028 0.000 0.766 221 A CB 0.163 19.181 19.000 0.030 0.000 1.003 221 A HN 0.609 nan 8.150 nan 0.000 0.497 222 R N 1.718 122.233 120.500 0.025 0.000 2.734 222 R HA 0.057 4.396 4.340 -0.000 0.000 0.266 222 R C 0.305 176.623 176.300 0.029 0.000 1.044 222 R CA 0.491 56.606 56.100 0.025 0.000 1.128 222 R CB 0.075 30.387 30.300 0.021 0.000 1.010 222 R HN 0.875 nan 8.270 nan 0.000 0.461 223 N N 1.024 119.742 118.700 0.030 0.000 2.708 223 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 223 N C -0.949 174.590 175.510 0.048 0.000 1.123 223 N CA 1.115 54.187 53.050 0.035 0.000 0.739 223 N CB -0.433 38.073 38.487 0.032 0.000 1.113 223 N HN 0.532 nan 8.380 nan 0.000 0.561 224 R N -0.831 119.700 120.500 0.051 0.000 2.653 224 R HA 0.286 4.625 4.340 -0.000 0.000 0.269 224 R C -2.616 173.724 176.300 0.067 0.000 1.603 224 R CA -1.165 54.977 56.100 0.071 0.000 1.671 224 R CB 1.140 31.480 30.300 0.068 0.000 1.300 224 R HN 0.086 nan 8.270 nan 0.000 0.668 225 P HA 0.066 nan 4.420 nan 0.000 0.272 225 P C 0.669 177.997 177.300 0.047 0.000 1.223 225 P CA -0.044 63.087 63.100 0.052 0.000 0.784 225 P CB 0.707 32.434 31.700 0.045 0.000 0.923 226 G N 0.958 109.787 108.800 0.049 0.000 2.391 226 G HA2 0.301 4.261 3.960 -0.000 0.000 0.234 226 G HA3 0.301 4.261 3.960 -0.000 0.000 0.234 226 G C -0.561 174.249 174.900 -0.150 0.000 1.284 226 G CA -0.166 44.892 45.100 -0.071 0.000 0.873 226 G HN 0.363 nan 8.290 nan 0.000 0.549 227 V N 2.479 122.137 119.914 -0.427 0.000 2.495 227 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 227 V C -0.915 174.783 176.094 -0.660 0.000 1.031 227 V CA -0.603 61.370 62.300 -0.546 0.000 0.871 227 V CB 1.232 32.338 31.823 -1.195 0.000 0.988 227 V HN 0.662 nan 8.190 nan 0.000 0.432 228 Y N 0.933 121.068 120.300 -0.276 0.000 2.425 228 Y HA 0.457 5.007 4.550 0.001 0.000 0.344 228 Y C 0.736 176.551 175.900 -0.141 0.000 0.969 228 Y CA -0.817 57.185 58.100 -0.164 0.000 1.052 228 Y CB 2.102 40.492 38.460 -0.117 0.000 1.215 228 Y HN 0.526 nan 8.280 nan 0.000 0.451 229 T N 4.479 119.059 114.554 0.043 0.000 2.870 229 T HA 0.242 4.592 4.350 -0.000 0.000 0.300 229 T C 0.044 174.811 174.700 0.111 0.000 0.989 229 T CA -0.320 61.816 62.100 0.060 0.000 1.139 229 T CB 0.077 68.951 68.868 0.010 0.000 0.920 229 T HN 0.350 nan 8.240 nan 0.000 0.537 230 L N 3.015 124.314 121.223 0.127 0.000 2.361 230 L HA 0.254 4.593 4.340 -0.000 0.000 0.278 230 L C 1.632 178.614 176.870 0.187 0.000 1.113 230 L CA -0.537 54.370 54.840 0.112 0.000 0.849 230 L CB 0.616 42.720 42.059 0.076 0.000 1.155 230 L HN 0.850 nan 8.230 nan 0.000 0.452 231 A N 2.186 125.093 122.820 0.146 0.000 1.969 231 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 231 A C 2.309 180.005 177.584 0.187 0.000 1.169 231 A CA 1.653 53.806 52.037 0.193 0.000 0.635 231 A CB -0.434 18.646 19.000 0.133 0.000 0.810 231 A HN 0.862 nan 8.150 nan 0.000 0.445 232 S N -0.127 115.657 115.700 0.141 0.000 2.383 232 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 232 S C 1.928 176.527 174.600 -0.001 0.000 1.030 232 S CA 1.645 59.902 58.200 0.094 0.000 1.002 232 S CB -0.798 62.461 63.200 0.098 0.000 0.829 232 S HN 0.426 nan 8.310 nan 0.000 0.467 233 S N 0.601 116.258 115.700 -0.072 0.000 2.442 233 S HA 0.018 4.488 4.470 -0.000 0.000 0.236 233 S C 0.657 174.801 174.600 -0.760 0.000 1.007 233 S CA 1.020 58.986 58.200 -0.389 0.000 0.965 233 S CB -0.376 62.542 63.200 -0.470 0.000 0.773 233 S HN 0.767 nan 8.310 nan 0.000 0.504 234 Y N -0.241 120.093 120.300 0.058 0.000 2.557 234 Y HA 0.507 5.056 4.550 -0.001 0.000 0.247 234 Y C 1.842 177.876 175.900 0.222 0.000 1.164 234 Y CA -0.350 57.842 58.100 0.154 0.000 1.218 234 Y CB -0.420 38.139 38.460 0.165 0.000 1.210 234 Y HN 0.178 nan 8.280 nan 0.000 0.529 235 A N -0.024 122.904 122.820 0.180 0.000 1.892 235 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 235 A C 2.479 180.145 177.584 0.136 0.000 1.188 235 A CA 2.425 54.549 52.037 0.145 0.000 0.631 235 A CB -0.996 18.055 19.000 0.086 0.000 0.822 235 A HN 0.373 nan 8.150 nan 0.000 0.447 236 S N -2.130 113.646 115.700 0.126 0.000 2.368 236 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 236 S C 1.707 176.409 174.600 0.170 0.000 1.029 236 S CA 1.666 59.933 58.200 0.112 0.000 0.988 236 S CB -0.510 62.744 63.200 0.091 0.000 0.838 236 S HN 0.738 nan 8.310 nan 0.000 0.462 237 W N 1.771 123.120 121.300 0.083 0.000 2.355 237 W HA 0.007 4.666 4.660 -0.001 0.000 0.309 237 W C 1.797 178.356 176.519 0.067 0.000 1.206 237 W CA 1.468 58.886 57.345 0.121 0.000 1.284 237 W CB -0.580 29.059 29.460 0.299 0.000 1.145 237 W HN 0.301 nan 8.180 nan 0.000 0.502 238 I N 0.445 121.129 120.570 0.190 0.000 2.127 238 I HA -0.404 3.766 4.170 -0.000 0.000 0.241 238 I C 2.706 178.675 176.117 -0.246 0.000 1.075 238 I CA 2.132 63.355 61.300 -0.129 0.000 1.334 238 I CB -0.908 37.141 38.000 0.082 0.000 1.040 238 I HN 0.145 nan 8.210 nan 0.000 0.405 239 Q N 0.279 120.016 119.800 -0.105 0.000 2.096 239 Q HA -0.257 4.082 4.340 -0.000 0.000 0.204 239 Q C 2.344 178.236 176.000 -0.180 0.000 0.982 239 Q CA 2.292 58.018 55.803 -0.128 0.000 0.850 239 Q CB -0.086 28.622 28.738 -0.050 0.000 0.901 239 Q HN 0.441 nan 8.270 nan 0.000 0.422 240 S N -0.184 115.419 115.700 -0.162 0.000 2.348 240 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 240 S C 1.831 176.261 174.600 -0.283 0.000 1.033 240 S CA 1.251 59.348 58.200 -0.172 0.000 1.010 240 S CB -0.093 63.045 63.200 -0.103 0.000 0.891 240 S HN 0.286 nan 8.310 nan 0.000 0.442 241 K N 0.858 120.972 120.400 -0.478 0.000 2.026 241 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 241 K C 2.233 178.513 176.600 -0.534 0.000 1.048 241 K CA 1.334 57.290 56.287 -0.551 0.000 0.929 241 K CB -1.217 30.758 32.500 -0.875 0.000 0.713 241 K HN 0.399 nan 8.250 nan 0.000 0.439 242 V N 1.458 120.975 119.914 -0.660 0.000 2.427 242 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 242 V C 2.237 178.098 176.094 -0.389 0.000 1.051 242 V CA 1.957 63.799 62.300 -0.764 0.000 1.048 242 V CB -0.773 30.518 31.823 -0.888 0.000 0.666 242 V HN 0.346 nan 8.190 nan 0.000 0.456 243 T N -0.555 113.836 114.554 -0.270 0.000 2.821 243 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 243 T C 1.871 176.503 174.700 -0.114 0.000 1.046 243 T CA 1.674 63.683 62.100 -0.152 0.000 1.139 243 T CB -0.085 68.714 68.868 -0.115 0.000 0.871 243 T HN 0.635 nan 8.240 nan 0.000 0.454 244 E N 0.534 120.655 120.200 -0.132 0.000 2.072 244 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 244 E C 2.001 178.571 176.600 -0.051 0.000 0.982 244 E CA 0.705 57.056 56.400 -0.082 0.000 0.803 244 E CB -0.068 29.579 29.700 -0.088 0.000 0.755 244 E HN 0.409 nan 8.360 nan 0.000 0.453 245 L N -0.422 120.760 121.223 -0.069 0.000 2.270 245 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 245 L C 1.365 178.297 176.870 0.104 0.000 1.104 245 L CA 0.508 55.369 54.840 0.035 0.000 0.804 245 L CB 0.322 42.441 42.059 0.099 0.000 0.937 245 L HN 0.130 nan 8.230 nan 0.000 0.450 246 Q N 0.650 120.484 119.800 0.057 0.000 3.966 246 Q HA 0.224 4.564 4.340 -0.000 0.000 0.198 246 Q C -2.520 173.507 176.000 0.045 0.000 0.872 246 Q CA -1.391 54.486 55.803 0.122 0.000 0.767 246 Q CB 1.248 30.191 28.738 0.341 0.000 1.516 246 Q HN -0.047 nan 8.270 nan 0.000 0.434 247 P HA 0.119 nan 4.420 nan 0.000 0.269 247 P C -0.130 177.178 177.300 0.014 0.000 1.215 247 P CA 0.261 63.357 63.100 -0.006 0.000 0.780 247 P CB 0.545 32.241 31.700 -0.006 0.000 0.898 248 R N 0.000 120.505 120.500 0.008 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.111 56.100 0.018 0.000 0.921 248 R CB 0.000 30.313 30.300 0.021 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535