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 3lhb_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 I N 2.115 122.696 120.570 0.019 0.000 2.378 2 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 2 I C -0.115 176.000 176.117 -0.003 0.000 0.992 2 I CA -1.160 60.143 61.300 0.005 0.000 1.154 2 I CB 1.974 39.983 38.000 0.015 0.000 1.315 2 I HN -0.216 nan 8.210 nan 0.000 0.448 3 V N 2.131 122.034 119.914 -0.018 0.000 2.881 3 V HA 0.626 4.746 4.120 -0.000 0.000 0.316 3 V C -0.344 175.732 176.094 -0.030 0.000 1.070 3 V CA -0.536 61.751 62.300 -0.021 0.000 0.976 3 V CB 1.938 33.747 31.823 -0.023 0.000 1.038 3 V HN 0.837 nan 8.190 nan 0.000 0.446 4 D N -0.116 120.266 120.400 -0.029 0.000 2.599 4 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 4 D C 0.302 176.582 176.300 -0.034 0.000 1.313 4 D CA 0.482 54.463 54.000 -0.031 0.000 0.815 4 D CB 0.255 41.046 40.800 -0.015 0.000 1.077 4 D HN 0.937 nan 8.370 nan 0.000 0.492 5 T N -4.419 110.116 114.554 -0.033 0.000 2.843 5 T HA 0.666 5.016 4.350 -0.000 0.000 0.302 5 T C 0.703 175.386 174.700 -0.028 0.000 1.232 5 T CA -0.288 61.794 62.100 -0.029 0.000 1.009 5 T CB 2.052 70.904 68.868 -0.027 0.000 1.254 5 T HN 0.569 nan 8.240 nan 0.000 0.504 6 G N 1.018 109.803 108.800 -0.025 0.000 2.514 6 G HA2 0.126 4.086 3.960 -0.000 0.000 0.265 6 G HA3 0.126 4.086 3.960 -0.000 0.000 0.265 6 G C -0.025 174.858 174.900 -0.028 0.000 1.150 6 G CA 0.336 45.421 45.100 -0.024 0.000 0.959 6 G HN 1.887 nan 8.290 nan 0.000 0.556 7 S N -1.513 114.170 115.700 -0.029 0.000 2.550 7 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 7 S C -0.643 173.938 174.600 -0.033 0.000 1.145 7 S CA 0.576 58.756 58.200 -0.033 0.000 0.852 7 S CB 1.538 64.721 63.200 -0.029 0.000 1.119 7 S HN 2.192 nan 8.310 nan 0.000 0.465 8 V N 1.196 121.087 119.914 -0.039 0.000 2.914 8 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 8 V C 0.346 176.418 176.094 -0.036 0.000 1.084 8 V CA -0.686 61.592 62.300 -0.038 0.000 0.963 8 V CB 0.946 32.742 31.823 -0.046 0.000 1.025 8 V HN 1.281 nan 8.190 nan 0.000 0.432 9 A N 3.718 126.520 122.820 -0.030 0.000 2.466 9 A HA 0.644 4.964 4.320 -0.000 0.000 0.238 9 A C -2.066 175.498 177.584 -0.034 0.000 1.074 9 A CA -0.750 51.270 52.037 -0.028 0.000 0.774 9 A CB -0.897 18.090 19.000 -0.021 0.000 1.015 9 A HN 0.885 nan 8.150 nan 0.000 0.498 10 P HA 0.223 nan 4.420 nan 0.000 0.271 10 P C -0.727 176.553 177.300 -0.034 0.000 1.233 10 P CA -0.109 62.970 63.100 -0.036 0.000 0.789 10 P CB 0.312 31.994 31.700 -0.030 0.000 0.951 11 L N 0.976 122.176 121.223 -0.040 0.000 2.331 11 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 11 L C 0.946 177.802 176.870 -0.023 0.000 1.106 11 L CA -0.266 54.553 54.840 -0.034 0.000 0.824 11 L CB 0.532 42.563 42.059 -0.047 0.000 1.142 11 L HN 0.459 nan 8.230 nan 0.000 0.443 12 S N 1.965 117.657 115.700 -0.013 0.000 2.601 12 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 12 S C 1.147 175.745 174.600 -0.003 0.000 1.305 12 S CA -0.246 57.950 58.200 -0.007 0.000 1.022 12 S CB 1.722 64.921 63.200 -0.002 0.000 0.940 12 S HN 0.704 nan 8.310 nan 0.000 0.525 13 A N 2.363 125.182 122.820 -0.002 0.000 1.958 13 A HA -0.015 4.305 4.320 -0.000 0.000 0.221 13 A C 2.383 179.972 177.584 0.009 0.000 1.178 13 A CA 2.158 54.196 52.037 0.002 0.000 0.642 13 A CB -1.700 17.302 19.000 0.002 0.000 0.816 13 A HN 1.394 nan 8.150 nan 0.000 0.453 14 A N -0.401 122.425 122.820 0.011 0.000 1.902 14 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 14 A C 1.924 179.522 177.584 0.024 0.000 1.181 14 A CA 1.670 53.718 52.037 0.017 0.000 0.623 14 A CB -0.543 18.466 19.000 0.016 0.000 0.818 14 A HN 0.654 nan 8.150 nan 0.000 0.443 15 E N -0.100 120.113 120.200 0.022 0.000 2.110 15 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 15 E C 2.054 178.676 176.600 0.038 0.000 0.988 15 E CA 1.350 57.769 56.400 0.031 0.000 0.804 15 E CB -0.150 29.561 29.700 0.019 0.000 0.745 15 E HN 0.596 nan 8.360 nan 0.000 0.458 16 K N 0.193 120.605 120.400 0.020 0.000 2.026 16 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 16 K C 2.310 178.935 176.600 0.040 0.000 1.048 16 K CA 1.660 57.958 56.287 0.018 0.000 0.929 16 K CB -0.218 32.282 32.500 -0.000 0.000 0.713 16 K HN 0.059 nan 8.250 nan 0.000 0.439 17 T N 1.552 116.129 114.554 0.038 0.000 2.708 17 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 17 T C 1.809 176.547 174.700 0.063 0.000 1.037 17 T CA 1.062 63.190 62.100 0.046 0.000 1.146 17 T CB -0.044 68.845 68.868 0.035 0.000 0.865 17 T HN 0.081 nan 8.240 nan 0.000 0.435 18 K N 1.067 121.505 120.400 0.064 0.000 2.063 18 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 18 K C 2.227 178.894 176.600 0.111 0.000 1.048 18 K CA 1.196 57.528 56.287 0.074 0.000 0.928 18 K CB -0.644 31.898 32.500 0.069 0.000 0.713 18 K HN 0.396 nan 8.250 nan 0.000 0.442 19 I N 0.518 121.174 120.570 0.144 0.000 2.142 19 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 19 I C 2.514 178.773 176.117 0.236 0.000 1.078 19 I CA 1.210 62.651 61.300 0.236 0.000 1.343 19 I CB -0.229 37.901 38.000 0.216 0.000 1.046 19 I HN 0.145 nan 8.210 nan 0.000 0.405 20 R N 0.410 121.010 120.500 0.166 0.000 2.096 20 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 20 R C 2.492 178.909 176.300 0.194 0.000 1.139 20 R CA 1.887 58.097 56.100 0.183 0.000 0.952 20 R CB -0.552 29.816 30.300 0.114 0.000 0.854 20 R HN 0.316 nan 8.270 nan 0.000 0.436 21 S N 0.818 116.598 115.700 0.134 0.000 2.356 21 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 21 S C 2.126 176.783 174.600 0.096 0.000 1.032 21 S CA 1.319 59.579 58.200 0.099 0.000 1.005 21 S CB -0.212 63.028 63.200 0.067 0.000 0.867 21 S HN 0.501 nan 8.310 nan 0.000 0.449 22 A N 0.778 123.659 122.820 0.102 0.000 1.969 22 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 22 A C 1.841 179.480 177.584 0.093 0.000 1.169 22 A CA 0.854 52.921 52.037 0.050 0.000 0.635 22 A CB -0.775 18.214 19.000 -0.019 0.000 0.810 22 A HN 0.778 nan 8.150 nan 0.000 0.445 23 W N 0.714 122.018 121.300 0.006 0.000 2.407 23 W HA -0.110 4.550 4.660 -0.000 0.000 0.305 23 W C 2.328 178.911 176.519 0.106 0.000 1.196 23 W CA 1.509 58.892 57.345 0.064 0.000 1.311 23 W CB -0.324 29.217 29.460 0.134 0.000 1.135 23 W HN 0.435 nan 8.180 nan 0.000 0.514 24 A N 1.766 124.653 122.820 0.112 0.000 1.894 24 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 24 A C -0.217 177.330 177.584 -0.063 0.000 1.237 24 A CA 2.915 54.976 52.037 0.041 0.000 0.660 24 A CB -2.334 16.722 19.000 0.094 0.000 0.835 24 A HN 0.269 nan 8.150 nan 0.000 0.461 25 P HA -0.109 nan 4.420 nan 0.000 0.215 25 P C 1.628 178.836 177.300 -0.153 0.000 1.153 25 P CA 1.576 64.625 63.100 -0.085 0.000 0.853 25 P CB -0.162 31.500 31.700 -0.063 0.000 0.788 26 V N -1.521 118.247 119.914 -0.243 0.000 2.358 26 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 26 V C 2.312 178.180 176.094 -0.376 0.000 1.047 26 V CA 1.698 63.805 62.300 -0.321 0.000 1.035 26 V CB -1.385 30.186 31.823 -0.420 0.000 0.658 26 V HN 0.046 nan 8.190 nan 0.000 0.452 27 Y N 1.319 121.203 120.300 -0.694 0.000 2.293 27 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 27 Y C 2.715 178.576 175.900 -0.064 0.000 1.137 27 Y CA 1.245 59.079 58.100 -0.444 0.000 1.202 27 Y CB -0.362 37.779 38.460 -0.531 0.000 0.990 27 Y HN 0.208 nan 8.280 nan 0.000 0.537 28 S N -0.761 114.832 115.700 -0.178 0.000 2.392 28 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 28 S C 1.308 175.771 174.600 -0.229 0.000 1.041 28 S CA 1.848 59.952 58.200 -0.160 0.000 1.026 28 S CB -0.743 62.404 63.200 -0.089 0.000 0.845 28 S HN 0.667 nan 8.310 nan 0.000 0.465 29 T N -0.770 113.645 114.554 -0.230 0.000 3.393 29 T HA 0.334 4.684 4.350 -0.000 0.000 0.255 29 T C 0.909 175.451 174.700 -0.263 0.000 1.008 29 T CA -0.663 61.281 62.100 -0.260 0.000 1.053 29 T CB -0.548 68.216 68.868 -0.173 0.000 1.120 29 T HN 0.469 nan 8.240 nan 0.000 0.538 30 Y N 2.132 122.255 120.300 -0.295 0.000 2.193 30 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 30 Y C 2.070 177.926 175.900 -0.074 0.000 1.166 30 Y CA 1.599 59.579 58.100 -0.199 0.000 1.181 30 Y CB -0.637 37.669 38.460 -0.257 0.000 0.976 30 Y HN 0.402 nan 8.280 nan 0.000 0.520 31 E N 0.001 119.917 120.200 -0.474 0.000 2.268 31 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 31 E C 1.467 178.015 176.600 -0.086 0.000 0.995 31 E CA 1.560 57.841 56.400 -0.198 0.000 0.836 31 E CB -0.849 28.680 29.700 -0.284 0.000 0.763 31 E HN 0.620 nan 8.360 nan 0.000 0.491 32 T N 1.040 115.525 114.554 -0.116 0.000 2.866 32 T HA -0.006 4.344 4.350 -0.000 0.000 0.250 32 T C 2.190 176.873 174.700 -0.028 0.000 1.033 32 T CA 1.039 63.097 62.100 -0.069 0.000 1.145 32 T CB -0.140 68.676 68.868 -0.087 0.000 0.866 32 T HN 0.151 nan 8.240 nan 0.000 0.434 33 S N 1.611 117.293 115.700 -0.031 0.000 2.359 33 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 33 S C 2.455 177.087 174.600 0.054 0.000 1.039 33 S CA 1.373 59.573 58.200 -0.001 0.000 1.042 33 S CB -1.111 62.070 63.200 -0.032 0.000 0.915 33 S HN 0.620 nan 8.310 nan 0.000 0.439 34 G N 1.465 110.322 108.800 0.095 0.000 2.440 34 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 34 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 34 G C 1.462 176.423 174.900 0.102 0.000 1.154 34 G CA 1.174 46.358 45.100 0.140 0.000 0.767 34 G HN 0.435 nan 8.290 nan 0.000 0.552 35 V N 1.222 121.178 119.914 0.069 0.000 2.358 35 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 35 V C 2.579 178.693 176.094 0.032 0.000 1.047 35 V CA 2.097 64.420 62.300 0.038 0.000 1.035 35 V CB -0.413 31.415 31.823 0.009 0.000 0.658 35 V HN 0.264 nan 8.190 nan 0.000 0.452 36 D N 0.157 120.577 120.400 0.033 0.000 2.104 36 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 36 D C 2.096 178.439 176.300 0.070 0.000 0.994 36 D CA 1.453 55.475 54.000 0.036 0.000 0.830 36 D CB -0.198 40.617 40.800 0.025 0.000 0.959 36 D HN 0.394 nan 8.370 nan 0.000 0.452 37 I N 0.328 120.952 120.570 0.090 0.000 2.179 37 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 37 I C 2.395 178.610 176.117 0.164 0.000 1.088 37 I CA 0.583 61.960 61.300 0.127 0.000 1.357 37 I CB -0.154 37.929 38.000 0.138 0.000 1.051 37 I HN 0.015 nan 8.210 nan 0.000 0.409 38 L N 0.387 121.694 121.223 0.139 0.000 2.056 38 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 38 L C 2.361 179.346 176.870 0.192 0.000 1.078 38 L CA 1.677 56.620 54.840 0.170 0.000 0.749 38 L CB -0.413 41.700 42.059 0.090 0.000 0.901 38 L HN -0.038 nan 8.230 nan 0.000 0.433 39 V N -0.137 119.836 119.914 0.097 0.000 2.295 39 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 39 V C 2.643 178.816 176.094 0.130 0.000 1.049 39 V CA 2.118 64.462 62.300 0.073 0.000 1.024 39 V CB -0.685 31.143 31.823 0.007 0.000 0.648 39 V HN 0.507 nan 8.190 nan 0.000 0.447 40 K N -0.498 119.977 120.400 0.125 0.000 2.032 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 40 K C 2.148 178.833 176.600 0.142 0.000 1.048 40 K CA 2.199 58.555 56.287 0.116 0.000 0.927 40 K CB -0.347 32.222 32.500 0.115 0.000 0.712 40 K HN 0.407 nan 8.250 nan 0.000 0.441 41 F N 0.741 120.741 119.950 0.083 0.000 2.075 41 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 41 F C 1.922 177.765 175.800 0.071 0.000 1.113 41 F CA 1.578 59.629 58.000 0.086 0.000 1.218 41 F CB -0.771 38.297 39.000 0.113 0.000 0.984 41 F HN 0.077 nan 8.300 nan 0.000 0.472 42 F N 1.633 121.429 119.950 -0.257 0.000 2.065 42 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 42 F C 2.825 178.438 175.800 -0.312 0.000 1.112 42 F CA 2.890 60.650 58.000 -0.400 0.000 1.212 42 F CB -1.017 37.848 39.000 -0.224 0.000 0.975 42 F HN 0.187 nan 8.300 nan 0.000 0.476 43 T N -2.436 112.090 114.554 -0.046 0.000 2.821 43 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 43 T C 1.958 176.551 174.700 -0.179 0.000 1.046 43 T CA 1.244 63.285 62.100 -0.098 0.000 1.139 43 T CB -1.087 67.793 68.868 0.019 0.000 0.871 43 T HN 0.362 nan 8.240 nan 0.000 0.454 44 S N 0.422 116.023 115.700 -0.165 0.000 2.593 44 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 44 S C 0.488 174.963 174.600 -0.209 0.000 0.966 44 S CA -0.365 57.751 58.200 -0.139 0.000 0.914 44 S CB -0.315 62.852 63.200 -0.054 0.000 0.776 44 S HN 0.476 nan 8.310 nan 0.000 0.523 45 T N 3.034 117.357 114.554 -0.385 0.000 3.418 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.315 45 T C -2.452 171.971 174.700 -0.462 0.000 1.447 45 T CA -0.992 60.865 62.100 -0.405 0.000 1.641 45 T CB 1.429 69.953 68.868 -0.573 0.000 0.904 45 T HN -0.033 nan 8.240 nan 0.000 0.640 46 P HA -0.165 nan 4.420 nan 0.000 0.217 46 P C 1.719 178.867 177.300 -0.253 0.000 1.151 46 P CA 1.007 63.920 63.100 -0.312 0.000 0.849 46 P CB 0.168 31.755 31.700 -0.188 0.000 0.787 47 A N -0.184 122.539 122.820 -0.161 0.000 1.940 47 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 47 A C 2.267 179.770 177.584 -0.136 0.000 1.176 47 A CA 2.143 54.144 52.037 -0.060 0.000 0.631 47 A CB -1.523 17.549 19.000 0.119 0.000 0.814 47 A HN 0.235 nan 8.150 nan 0.000 0.446 48 A N -1.036 121.553 122.820 -0.385 0.000 2.072 48 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 48 A C 1.946 179.581 177.584 0.085 0.000 1.156 48 A CA 1.043 52.865 52.037 -0.360 0.000 0.701 48 A CB -0.409 18.216 19.000 -0.625 0.000 0.816 48 A HN 0.643 nan 8.150 nan 0.000 0.458 49 Q N 0.256 119.956 119.800 -0.167 0.000 2.197 49 Q HA -0.267 4.073 4.340 -0.000 0.000 0.207 49 Q C 1.804 177.915 176.000 0.184 0.000 0.984 49 Q CA 1.784 57.534 55.803 -0.089 0.000 0.869 49 Q CB -0.347 28.084 28.738 -0.512 0.000 0.906 49 Q HN 0.981 nan 8.270 nan 0.000 0.426 50 E N -0.095 120.065 120.200 -0.067 0.000 2.338 50 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 50 E C 0.860 177.292 176.600 -0.280 0.000 1.007 50 E CA 0.690 56.968 56.400 -0.204 0.000 0.849 50 E CB -0.198 29.266 29.700 -0.393 0.000 0.774 50 E HN 0.344 nan 8.360 nan 0.000 0.506 51 F N 0.077 120.062 119.950 0.058 0.000 2.797 51 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 51 F C 0.066 175.672 175.800 -0.323 0.000 1.130 51 F CA 0.026 57.950 58.000 -0.126 0.000 1.387 51 F CB 0.179 39.045 39.000 -0.224 0.000 1.107 51 F HN -0.088 nan 8.300 nan 0.000 0.577 52 F N 0.273 120.252 119.950 0.048 0.000 2.449 52 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 52 F C -1.766 173.956 175.800 -0.131 0.000 1.180 52 F CA -2.630 55.242 58.000 -0.213 0.000 1.209 52 F CB 0.298 38.943 39.000 -0.592 0.000 1.440 52 F HN -0.172 nan 8.300 nan 0.000 0.526 53 P HA -0.217 nan 4.420 nan 0.000 0.216 53 P C 1.130 178.510 177.300 0.134 0.000 1.153 53 P CA 1.701 64.850 63.100 0.081 0.000 0.858 53 P CB 0.184 31.911 31.700 0.045 0.000 0.789 54 K N -1.953 118.532 120.400 0.143 0.000 2.515 54 K HA -0.024 4.296 4.320 -0.000 0.000 0.196 54 K C 0.936 177.820 176.600 0.474 0.000 1.038 54 K CA 0.725 57.167 56.287 0.259 0.000 0.967 54 K CB -0.302 32.359 32.500 0.269 0.000 0.780 54 K HN 0.180 nan 8.250 nan 0.000 0.483 55 F N 1.530 121.540 119.950 0.099 0.000 2.727 55 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 55 F C 0.384 176.219 175.800 0.059 0.000 1.097 55 F CA -0.701 57.298 58.000 -0.001 0.000 1.330 55 F CB -0.323 38.557 39.000 -0.200 0.000 1.084 55 F HN -0.257 nan 8.300 nan 0.000 0.578 56 K N 0.562 121.127 120.400 0.275 0.000 2.466 56 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 56 K C 1.237 177.916 176.600 0.132 0.000 1.048 56 K CA 1.065 57.464 56.287 0.187 0.000 1.088 56 K CB -0.075 32.504 32.500 0.132 0.000 0.884 56 K HN 0.400 nan 8.250 nan 0.000 0.478 57 G N 2.081 110.950 108.800 0.116 0.000 2.424 57 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.207 57 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.207 57 G C -0.273 174.663 174.900 0.062 0.000 1.061 57 G CA -0.728 44.415 45.100 0.073 0.000 0.657 57 G HN 0.365 nan 8.290 nan 0.000 0.508 58 L N 2.925 124.183 121.223 0.057 0.000 2.410 58 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 58 L C 1.735 178.661 176.870 0.093 0.000 1.152 58 L CA 1.767 56.613 54.840 0.010 0.000 0.855 58 L CB 0.381 42.366 42.059 -0.123 0.000 1.129 58 L HN 0.642 nan 8.230 nan 0.000 0.463 59 T N -2.613 111.983 114.554 0.069 0.000 3.057 59 T HA 0.072 4.422 4.350 -0.000 0.000 0.254 59 T C 0.767 175.511 174.700 0.073 0.000 0.965 59 T CA 0.285 62.445 62.100 0.101 0.000 0.978 59 T CB 0.299 69.202 68.868 0.059 0.000 1.169 59 T HN 0.540 nan 8.240 nan 0.000 0.489 60 T N -0.054 114.517 114.554 0.028 0.000 2.934 60 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 60 T C 1.681 176.378 174.700 -0.006 0.000 1.005 60 T CA -0.177 61.931 62.100 0.012 0.000 1.041 60 T CB 1.535 70.402 68.868 -0.001 0.000 1.042 60 T HN 0.254 nan 8.240 nan 0.000 0.505 61 A N 1.513 124.330 122.820 -0.005 0.000 1.948 61 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 61 A C 1.920 179.477 177.584 -0.045 0.000 1.177 61 A CA 2.036 54.060 52.037 -0.021 0.000 0.636 61 A CB -1.125 17.869 19.000 -0.010 0.000 0.815 61 A HN 0.907 nan 8.150 nan 0.000 0.449 62 D N -0.419 119.960 120.400 -0.036 0.000 2.117 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 62 D C 2.011 178.277 176.300 -0.058 0.000 0.987 62 D CA 1.494 55.469 54.000 -0.041 0.000 0.829 62 D CB -0.350 40.432 40.800 -0.029 0.000 0.961 62 D HN 0.671 nan 8.370 nan 0.000 0.460 63 E N 0.094 120.258 120.200 -0.059 0.000 2.051 63 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 63 E C 2.336 178.858 176.600 -0.130 0.000 0.991 63 E CA 0.522 56.877 56.400 -0.075 0.000 0.799 63 E CB -0.108 29.557 29.700 -0.058 0.000 0.748 63 E HN 0.257 nan 8.360 nan 0.000 0.449 64 L N 1.034 122.156 121.223 -0.168 0.000 1.994 64 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 64 L C 2.385 179.115 176.870 -0.233 0.000 1.071 64 L CA 1.405 56.072 54.840 -0.288 0.000 0.745 64 L CB -0.390 41.481 42.059 -0.312 0.000 0.892 64 L HN 0.025 nan 8.230 nan 0.000 0.431 65 K N 0.135 120.447 120.400 -0.146 0.000 2.281 65 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 65 K C 1.845 178.393 176.600 -0.087 0.000 1.046 65 K CA 1.117 57.342 56.287 -0.103 0.000 0.938 65 K CB -0.047 32.412 32.500 -0.068 0.000 0.737 65 K HN 0.316 nan 8.250 nan 0.000 0.458 66 K N 0.385 120.730 120.400 -0.091 0.000 2.393 66 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 66 K C 0.575 177.132 176.600 -0.073 0.000 1.026 66 K CA -0.072 56.173 56.287 -0.069 0.000 1.064 66 K CB 0.608 33.074 32.500 -0.057 0.000 0.833 66 K HN -0.108 nan 8.250 nan 0.000 0.521 67 S N 0.535 116.168 115.700 -0.112 0.000 2.474 67 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 67 S C 1.072 175.635 174.600 -0.062 0.000 1.227 67 S CA -0.457 57.677 58.200 -0.110 0.000 1.050 67 S CB 1.193 64.269 63.200 -0.206 0.000 0.939 67 S HN 0.308 nan 8.310 nan 0.000 0.490 68 A N 4.664 127.476 122.820 -0.012 0.000 1.972 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 68 A C 1.776 179.430 177.584 0.117 0.000 1.169 68 A CA 1.646 53.705 52.037 0.037 0.000 0.635 68 A CB -0.538 18.472 19.000 0.017 0.000 0.810 68 A HN 0.846 nan 8.150 nan 0.000 0.446 69 D N -0.168 120.295 120.400 0.106 0.000 2.097 69 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 69 D C 2.100 178.559 176.300 0.264 0.000 0.989 69 D CA 1.502 55.638 54.000 0.227 0.000 0.827 69 D CB -0.452 40.483 40.800 0.225 0.000 0.966 69 D HN 0.235 nan 8.370 nan 0.000 0.456 70 V N 0.983 120.871 119.914 -0.044 0.000 2.343 70 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 70 V C 2.517 178.652 176.094 0.068 0.000 1.051 70 V CA 1.505 63.676 62.300 -0.215 0.000 1.036 70 V CB -0.384 31.070 31.823 -0.615 0.000 0.654 70 V HN 0.107 nan 8.190 nan 0.000 0.451 71 R N -1.236 119.314 120.500 0.083 0.000 2.081 71 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 71 R C 2.260 178.749 176.300 0.314 0.000 1.131 71 R CA 2.093 58.286 56.100 0.154 0.000 0.960 71 R CB -0.373 29.995 30.300 0.114 0.000 0.856 71 R HN 0.734 nan 8.270 nan 0.000 0.436 72 W N 0.658 122.033 121.300 0.125 0.000 2.358 72 W HA -0.245 4.415 4.660 -0.000 0.000 0.303 72 W C 1.921 178.576 176.519 0.227 0.000 1.208 72 W CA 1.476 58.911 57.345 0.150 0.000 1.274 72 W CB -0.246 29.281 29.460 0.112 0.000 1.138 72 W HN 0.299 nan 8.180 nan 0.000 0.515 73 H N -0.077 119.047 119.070 0.091 0.000 2.321 73 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 73 H C 2.366 177.709 175.328 0.025 0.000 1.087 73 H CA 1.665 57.705 56.048 -0.015 0.000 1.319 73 H CB -0.073 29.828 29.762 0.230 0.000 1.379 73 H HN 0.137 nan 8.280 nan 0.000 0.501 74 A N 0.831 123.786 122.820 0.225 0.000 1.902 74 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 74 A C 2.142 179.825 177.584 0.165 0.000 1.181 74 A CA 1.849 53.975 52.037 0.149 0.000 0.623 74 A CB -0.413 18.663 19.000 0.127 0.000 0.818 74 A HN 0.610 nan 8.150 nan 0.000 0.443 75 E N -0.734 119.578 120.200 0.186 0.000 2.150 75 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 75 E C 2.295 178.931 176.600 0.059 0.000 0.985 75 E CA 1.092 57.635 56.400 0.239 0.000 0.814 75 E CB -0.094 29.849 29.700 0.404 0.000 0.752 75 E HN 0.541 nan 8.360 nan 0.000 0.466 76 R N 0.340 120.752 120.500 -0.146 0.000 2.073 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 76 R C 2.306 178.593 176.300 -0.023 0.000 1.120 76 R CA 0.981 56.950 56.100 -0.219 0.000 0.967 76 R CB -0.176 29.857 30.300 -0.445 0.000 0.862 76 R HN 0.153 nan 8.270 nan 0.000 0.436 77 I N 0.160 120.771 120.570 0.069 0.000 2.142 77 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 77 I C 2.218 178.410 176.117 0.124 0.000 1.078 77 I CA 1.103 62.470 61.300 0.111 0.000 1.343 77 I CB -0.284 37.794 38.000 0.130 0.000 1.046 77 I HN 0.129 nan 8.210 nan 0.000 0.405 78 I N 1.262 121.937 120.570 0.176 0.000 2.264 78 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 78 I C 2.151 178.435 176.117 0.279 0.000 1.111 78 I CA 1.768 63.241 61.300 0.287 0.000 1.382 78 I CB -0.592 37.606 38.000 0.330 0.000 1.060 78 I HN 0.233 nan 8.210 nan 0.000 0.418 79 N N 0.202 118.983 118.700 0.136 0.000 2.331 79 N HA -0.032 4.708 4.740 -0.000 0.000 0.180 79 N C 1.821 177.336 175.510 0.009 0.000 1.019 79 N CA 1.092 54.179 53.050 0.061 0.000 0.881 79 N CB -0.002 38.470 38.487 -0.024 0.000 0.972 79 N HN 0.470 nan 8.380 nan 0.000 0.435 80 A N 0.707 123.534 122.820 0.011 0.000 1.930 80 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 80 A C 2.435 179.969 177.584 -0.083 0.000 1.175 80 A CA 0.951 52.971 52.037 -0.029 0.000 0.627 80 A CB -0.537 18.458 19.000 -0.007 0.000 0.815 80 A HN 0.076 nan 8.150 nan 0.000 0.443 81 V N 0.534 120.409 119.914 -0.065 0.000 2.358 81 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 81 V C 2.311 178.185 176.094 -0.367 0.000 1.047 81 V CA 2.375 64.552 62.300 -0.205 0.000 1.035 81 V CB -0.814 30.931 31.823 -0.130 0.000 0.658 81 V HN 0.722 nan 8.190 nan 0.000 0.452 82 D N 0.270 120.569 120.400 -0.167 0.000 2.123 82 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 82 D C 1.753 177.885 176.300 -0.281 0.000 0.992 82 D CA 1.467 55.324 54.000 -0.239 0.000 0.833 82 D CB -0.122 40.515 40.800 -0.271 0.000 0.954 82 D HN 0.386 nan 8.370 nan 0.000 0.455 83 D N -0.254 120.030 120.400 -0.194 0.000 2.144 83 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 83 D C 1.988 178.179 176.300 -0.181 0.000 0.984 83 D CA 1.318 55.225 54.000 -0.154 0.000 0.834 83 D CB -0.466 40.272 40.800 -0.103 0.000 0.955 83 D HN 0.349 nan 8.370 nan 0.000 0.465 84 A N 0.591 123.274 122.820 -0.228 0.000 1.873 84 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 84 A C 2.553 179.972 177.584 -0.274 0.000 1.186 84 A CA 1.182 53.074 52.037 -0.242 0.000 0.616 84 A CB -0.757 18.076 19.000 -0.277 0.000 0.823 84 A HN 0.137 nan 8.150 nan 0.000 0.442 85 V N -0.039 119.643 119.914 -0.387 0.000 2.287 85 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 85 V C 3.002 178.966 176.094 -0.216 0.000 1.053 85 V CA 2.012 64.084 62.300 -0.379 0.000 1.027 85 V CB -1.208 30.223 31.823 -0.653 0.000 0.646 85 V HN 0.606 nan 8.190 nan 0.000 0.447 86 A N -0.864 121.843 122.820 -0.188 0.000 2.067 86 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 86 A C 2.180 179.711 177.584 -0.090 0.000 1.158 86 A CA 1.763 53.735 52.037 -0.108 0.000 0.661 86 A CB -0.313 18.631 19.000 -0.093 0.000 0.801 86 A HN 0.512 nan 8.150 nan 0.000 0.452 87 S N -0.656 114.977 115.700 -0.111 0.000 2.572 87 S HA 0.203 4.673 4.470 -0.000 0.000 0.228 87 S C 1.354 175.899 174.600 -0.091 0.000 0.963 87 S CA -0.202 57.944 58.200 -0.090 0.000 0.939 87 S CB -0.170 62.975 63.200 -0.091 0.000 0.804 87 S HN 0.552 nan 8.310 nan 0.000 0.480 88 M N 1.345 120.885 119.600 -0.101 0.000 2.195 88 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 88 M C 0.965 177.225 176.300 -0.066 0.000 1.066 88 M CA 1.332 56.576 55.300 -0.093 0.000 1.089 88 M CB -0.344 32.200 32.600 -0.092 0.000 1.377 88 M HN 0.179 nan 8.290 nan 0.000 0.411 89 D N -0.412 119.956 120.400 -0.052 0.000 2.347 89 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 89 D C 0.226 176.502 176.300 -0.039 0.000 0.985 89 D CA 0.839 54.816 54.000 -0.039 0.000 0.879 89 D CB 0.015 40.798 40.800 -0.028 0.000 0.919 89 D HN 0.230 nan 8.370 nan 0.000 0.526 90 D N 0.256 120.629 120.400 -0.046 0.000 2.456 90 D HA 0.043 4.683 4.640 -0.000 0.000 0.287 90 D C 1.021 177.289 176.300 -0.052 0.000 1.186 90 D CA -0.149 53.825 54.000 -0.043 0.000 0.916 90 D CB 0.626 41.403 40.800 -0.039 0.000 1.029 90 D HN -0.272 nan 8.370 nan 0.000 0.498 91 T N 0.979 115.501 114.554 -0.053 0.000 2.849 91 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 91 T C 1.454 176.120 174.700 -0.056 0.000 1.066 91 T CA 1.688 63.753 62.100 -0.060 0.000 1.130 91 T CB 0.117 68.951 68.868 -0.056 0.000 0.864 91 T HN 0.501 nan 8.240 nan 0.000 0.481 92 E N 0.171 120.344 120.200 -0.046 0.000 2.047 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 92 E C 2.296 178.869 176.600 -0.045 0.000 0.987 92 E CA 1.152 57.527 56.400 -0.042 0.000 0.799 92 E CB -0.166 29.514 29.700 -0.034 0.000 0.752 92 E HN 0.447 nan 8.360 nan 0.000 0.449 93 K N 0.341 120.714 120.400 -0.045 0.000 2.057 93 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 93 K C 2.339 178.905 176.600 -0.057 0.000 1.049 93 K CA 1.434 57.694 56.287 -0.046 0.000 0.931 93 K CB -0.179 32.296 32.500 -0.042 0.000 0.714 93 K HN 0.210 nan 8.250 nan 0.000 0.440 94 M N 0.597 120.155 119.600 -0.069 0.000 2.108 94 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 94 M C 1.867 178.117 176.300 -0.084 0.000 1.066 94 M CA 1.839 57.087 55.300 -0.086 0.000 1.107 94 M CB -0.046 32.493 32.600 -0.101 0.000 1.356 94 M HN 0.119 nan 8.290 nan 0.000 0.406 95 S N 0.676 116.331 115.700 -0.074 0.000 2.348 95 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 95 S C 1.799 176.361 174.600 -0.063 0.000 1.033 95 S CA 1.710 59.868 58.200 -0.070 0.000 1.010 95 S CB -0.339 62.825 63.200 -0.060 0.000 0.891 95 S HN 0.527 nan 8.310 nan 0.000 0.442 96 M N 1.035 120.603 119.600 -0.053 0.000 2.073 96 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 96 M C 2.362 178.635 176.300 -0.046 0.000 1.070 96 M CA 1.609 56.882 55.300 -0.045 0.000 1.103 96 M CB -0.484 32.093 32.600 -0.038 0.000 1.321 96 M HN 0.188 nan 8.290 nan 0.000 0.405 97 K N 0.597 120.968 120.400 -0.050 0.000 2.057 97 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 97 K C 1.790 178.358 176.600 -0.053 0.000 1.049 97 K CA 1.221 57.480 56.287 -0.046 0.000 0.931 97 K CB -0.108 32.361 32.500 -0.051 0.000 0.714 97 K HN 0.272 nan 8.250 nan 0.000 0.440 98 L N 0.041 121.220 121.223 -0.073 0.000 2.156 98 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 98 L C 2.455 179.275 176.870 -0.084 0.000 1.095 98 L CA 0.849 55.633 54.840 -0.093 0.000 0.770 98 L CB -0.224 41.759 42.059 -0.127 0.000 0.914 98 L HN 0.137 nan 8.230 nan 0.000 0.439 99 R N -0.034 120.424 120.500 -0.069 0.000 2.092 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 99 R C 2.028 178.297 176.300 -0.051 0.000 1.119 99 R CA 1.681 57.746 56.100 -0.059 0.000 0.970 99 R CB -0.374 29.895 30.300 -0.052 0.000 0.864 99 R HN 0.356 nan 8.270 nan 0.000 0.440 100 N N 0.647 119.320 118.700 -0.044 0.000 2.084 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 100 N C 1.657 177.152 175.510 -0.025 0.000 1.030 100 N CA 0.842 53.869 53.050 -0.038 0.000 0.849 100 N CB -0.076 38.393 38.487 -0.030 0.000 1.012 100 N HN 0.018 nan 8.380 nan 0.000 0.423 101 L N 0.197 121.420 121.223 0.001 0.000 2.083 101 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 101 L C 2.395 179.351 176.870 0.142 0.000 1.083 101 L CA 1.474 56.364 54.840 0.083 0.000 0.752 101 L CB -1.280 40.819 42.059 0.067 0.000 0.899 101 L HN 0.224 nan 8.230 nan 0.000 0.433 102 S N -0.763 114.945 115.700 0.014 0.000 2.359 102 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 102 S C 2.110 176.701 174.600 -0.016 0.000 1.035 102 S CA 1.385 59.592 58.200 0.012 0.000 1.018 102 S CB -0.819 62.363 63.200 -0.030 0.000 0.876 102 S HN 0.617 nan 8.310 nan 0.000 0.448 103 G N 1.219 109.974 108.800 -0.075 0.000 2.469 103 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 103 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 103 G C 1.535 176.313 174.900 -0.204 0.000 1.150 103 G CA 1.004 46.017 45.100 -0.144 0.000 0.763 103 G HN 0.574 nan 8.290 nan 0.000 0.561 104 K N -0.529 119.743 120.400 -0.213 0.000 2.057 104 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 104 K C 2.286 178.454 176.600 -0.720 0.000 1.049 104 K CA 1.365 57.334 56.287 -0.530 0.000 0.931 104 K CB -0.278 31.894 32.500 -0.545 0.000 0.714 104 K HN 0.404 nan 8.250 nan 0.000 0.440 105 H N 0.016 118.947 119.070 -0.232 0.000 2.387 105 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 105 H C 1.956 177.283 175.328 -0.002 0.000 1.090 105 H CA 1.614 57.741 56.048 0.132 0.000 1.332 105 H CB -0.054 30.005 29.762 0.494 0.000 1.386 105 H HN 0.279 nan 8.280 nan 0.000 0.516 106 A N 0.784 123.494 122.820 -0.182 0.000 1.874 106 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 106 A C 1.971 179.397 177.584 -0.264 0.000 1.189 106 A CA 1.427 53.156 52.037 -0.514 0.000 0.615 106 A CB -0.036 18.362 19.000 -1.004 0.000 0.830 106 A HN 0.337 nan 8.150 nan 0.000 0.443 107 K N -0.472 119.775 120.400 -0.255 0.000 2.128 107 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 107 K C 2.086 178.578 176.600 -0.179 0.000 1.050 107 K CA 1.397 57.569 56.287 -0.192 0.000 0.966 107 K CB -0.008 32.380 32.500 -0.186 0.000 0.759 107 K HN 0.372 nan 8.250 nan 0.000 0.454 108 S N 0.403 115.918 115.700 -0.308 0.000 2.452 108 S HA 0.086 4.556 4.470 -0.000 0.000 0.225 108 S C 1.594 176.139 174.600 -0.092 0.000 1.057 108 S CA 0.340 58.369 58.200 -0.284 0.000 0.949 108 S CB -0.073 62.833 63.200 -0.490 0.000 0.836 108 S HN 0.085 nan 8.310 nan 0.000 0.518 109 F N 1.610 121.524 119.950 -0.059 0.000 2.416 109 F HA 0.243 4.770 4.527 -0.000 0.000 0.296 109 F C 1.021 176.841 175.800 0.034 0.000 1.099 109 F CA -0.112 57.856 58.000 -0.052 0.000 1.427 109 F CB -1.299 37.612 39.000 -0.148 0.000 1.079 109 F HN 0.146 nan 8.300 nan 0.000 0.536 110 Q N 0.363 120.280 119.800 0.195 0.000 2.463 110 Q HA -0.139 4.201 4.340 -0.000 0.000 0.299 110 Q C -0.392 175.753 176.000 0.242 0.000 1.353 110 Q CA 0.362 56.282 55.803 0.196 0.000 0.828 110 Q CB -2.119 26.724 28.738 0.176 0.000 1.157 110 Q HN 0.340 nan 8.270 nan 0.000 0.436 111 V N -2.761 117.266 119.914 0.189 0.000 2.644 111 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 111 V C 0.411 176.299 176.094 -0.344 0.000 1.053 111 V CA -0.832 61.355 62.300 -0.189 0.000 0.987 111 V CB 2.011 33.758 31.823 -0.128 0.000 1.006 111 V HN 0.191 nan 8.190 nan 0.000 0.472 112 D N 5.716 125.585 120.400 -0.885 0.000 2.401 112 D HA 0.194 4.834 4.640 -0.000 0.000 0.254 112 D C -1.289 174.598 176.300 -0.688 0.000 1.192 112 D CA -1.557 52.110 54.000 -0.556 0.000 0.885 112 D CB 1.950 42.496 40.800 -0.425 0.000 1.147 112 D HN 0.560 nan 8.370 nan 0.000 0.478 113 P HA -0.150 nan 4.420 nan 0.000 0.225 113 P C 0.919 177.796 177.300 -0.705 0.000 1.148 113 P CA 0.819 63.330 63.100 -0.983 0.000 0.779 113 P CB 0.123 31.179 31.700 -1.073 0.000 0.780 114 E N -0.484 119.344 120.200 -0.619 0.000 2.204 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 114 E C 1.119 177.409 176.600 -0.518 0.000 0.989 114 E CA 0.899 56.976 56.400 -0.538 0.000 0.824 114 E CB -0.993 28.345 29.700 -0.604 0.000 0.756 114 E HN 0.236 nan 8.360 nan 0.000 0.477 115 Y N -0.413 119.693 120.300 -0.324 0.000 2.546 115 Y HA 0.072 4.622 4.550 -0.000 0.000 0.287 115 Y C 1.387 177.194 175.900 -0.155 0.000 1.158 115 Y CA 0.069 58.077 58.100 -0.153 0.000 1.307 115 Y CB -0.191 38.241 38.460 -0.047 0.000 1.036 115 Y HN -0.000 nan 8.280 nan 0.000 0.532 116 F N 1.219 121.150 119.950 -0.031 0.000 2.069 116 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 116 F C 2.322 178.074 175.800 -0.079 0.000 1.113 116 F CA 1.647 59.587 58.000 -0.099 0.000 1.214 116 F CB -0.955 37.953 39.000 -0.153 0.000 0.978 116 F HN 0.104 nan 8.300 nan 0.000 0.474 117 K N 0.003 120.481 120.400 0.131 0.000 2.211 117 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 117 K C 1.763 178.416 176.600 0.088 0.000 1.050 117 K CA 1.554 57.885 56.287 0.072 0.000 0.945 117 K CB -0.846 31.676 32.500 0.036 0.000 0.732 117 K HN 0.186 nan 8.250 nan 0.000 0.451 118 V N 1.615 121.610 119.914 0.135 0.000 2.307 118 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 118 V C 2.269 178.477 176.094 0.189 0.000 1.045 118 V CA 1.363 63.800 62.300 0.228 0.000 1.024 118 V CB -0.502 31.583 31.823 0.436 0.000 0.651 118 V HN 0.293 nan 8.190 nan 0.000 0.449 119 L N 1.116 122.314 121.223 -0.042 0.000 2.056 119 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 119 L C 2.435 179.287 176.870 -0.029 0.000 1.078 119 L CA 2.249 56.919 54.840 -0.283 0.000 0.749 119 L CB -1.036 40.616 42.059 -0.677 0.000 0.901 119 L HN 0.206 nan 8.230 nan 0.000 0.433 120 A N -0.315 122.512 122.820 0.011 0.000 1.940 120 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 120 A C 2.470 180.114 177.584 0.099 0.000 1.176 120 A CA 1.840 53.904 52.037 0.044 0.000 0.631 120 A CB -1.147 17.860 19.000 0.011 0.000 0.814 120 A HN 0.591 nan 8.150 nan 0.000 0.446 121 A N -0.487 122.395 122.820 0.105 0.000 1.877 121 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 121 A C 2.225 179.897 177.584 0.147 0.000 1.186 121 A CA 1.881 53.993 52.037 0.125 0.000 0.620 121 A CB -0.981 18.092 19.000 0.121 0.000 0.822 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 V N 0.381 120.390 119.914 0.157 0.000 2.343 122 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 122 V C 2.418 178.612 176.094 0.165 0.000 1.051 122 V CA 2.009 64.407 62.300 0.164 0.000 1.036 122 V CB -0.784 31.161 31.823 0.203 0.000 0.654 122 V HN 0.573 nan 8.190 nan 0.000 0.451 123 I N 0.615 121.296 120.570 0.186 0.000 2.179 123 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 123 I C 2.721 179.026 176.117 0.313 0.000 1.088 123 I CA 1.561 63.015 61.300 0.257 0.000 1.357 123 I CB -0.691 37.485 38.000 0.293 0.000 1.051 123 I HN 0.292 nan 8.210 nan 0.000 0.409 124 A N 0.503 123.535 122.820 0.353 0.000 1.877 124 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 124 A C 1.993 179.663 177.584 0.143 0.000 1.186 124 A CA 2.401 54.674 52.037 0.394 0.000 0.620 124 A CB -0.884 18.345 19.000 0.382 0.000 0.822 124 A HN 0.436 nan 8.150 nan 0.000 0.443 125 D N -1.305 119.172 120.400 0.129 0.000 2.123 125 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 125 D C 1.952 178.276 176.300 0.041 0.000 0.992 125 D CA 1.958 56.004 54.000 0.078 0.000 0.833 125 D CB 0.019 40.871 40.800 0.087 0.000 0.954 125 D HN 0.414 nan 8.370 nan 0.000 0.455 126 T N -1.045 113.541 114.554 0.053 0.000 2.770 126 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 126 T C 2.046 176.727 174.700 -0.033 0.000 1.039 126 T CA 0.909 63.024 62.100 0.025 0.000 1.142 126 T CB -0.214 68.688 68.868 0.057 0.000 0.868 126 T HN -0.028 nan 8.240 nan 0.000 0.435 127 V N 0.900 120.763 119.914 -0.084 0.000 2.270 127 V HA 0.206 4.326 4.120 -0.000 0.000 0.245 127 V C 1.283 177.217 176.094 -0.268 0.000 1.043 127 V CA 1.354 63.518 62.300 -0.227 0.000 1.014 127 V CB -0.557 30.978 31.823 -0.481 0.000 0.645 127 V HN 0.550 nan 8.190 nan 0.000 0.447 128 A N -0.531 122.110 122.820 -0.299 0.000 3.044 128 A HA 0.708 5.028 4.320 -0.000 0.000 0.289 128 A C -0.107 177.437 177.584 -0.067 0.000 1.236 128 A CA 0.077 52.011 52.037 -0.173 0.000 0.871 128 A CB -0.093 18.786 19.000 -0.202 0.000 1.424 128 A HN 0.595 nan 8.150 nan 0.000 0.564 129 A N 0.289 123.095 122.820 -0.023 0.000 2.566 129 A HA 0.485 4.805 4.320 -0.000 0.000 0.245 129 A C 1.751 179.353 177.584 0.031 0.000 1.056 129 A CA 1.300 53.350 52.037 0.023 0.000 0.757 129 A CB -0.303 18.711 19.000 0.023 0.000 0.979 129 A HN 2.635 nan 8.150 nan 0.000 0.508 130 G N 1.954 110.785 108.800 0.052 0.000 2.268 130 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 130 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 130 G C 0.176 175.111 174.900 0.058 0.000 1.010 130 G CA 0.579 45.708 45.100 0.048 0.000 0.618 130 G HN 1.134 nan 8.290 nan 0.000 0.516 131 D N 1.134 121.575 120.400 0.070 0.000 2.382 131 D HA 0.615 5.255 4.640 -0.000 0.000 0.259 131 D C 1.557 177.924 176.300 0.111 0.000 1.224 131 D CA 1.002 55.053 54.000 0.086 0.000 0.894 131 D CB 0.799 41.657 40.800 0.097 0.000 1.127 131 D HN 0.552 nan 8.370 nan 0.000 0.487 132 A N 3.533 126.399 122.820 0.077 0.000 1.969 132 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 132 A C 2.087 179.708 177.584 0.063 0.000 1.169 132 A CA 1.522 53.596 52.037 0.062 0.000 0.635 132 A CB -0.745 18.279 19.000 0.039 0.000 0.810 132 A HN 0.670 nan 8.150 nan 0.000 0.445 133 G N -1.280 107.567 108.800 0.079 0.000 2.421 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 133 G C 1.429 176.376 174.900 0.079 0.000 1.171 133 G CA 1.102 46.242 45.100 0.068 0.000 0.775 133 G HN 0.437 nan 8.290 nan 0.000 0.543 134 F N 1.442 121.391 119.950 -0.001 0.000 2.171 134 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 134 F C 2.707 178.499 175.800 -0.014 0.000 1.090 134 F CA 1.598 59.594 58.000 -0.006 0.000 1.293 134 F CB 0.018 39.034 39.000 0.027 0.000 1.013 134 F HN 0.208 nan 8.300 nan 0.000 0.486 135 E N -0.176 120.085 120.200 0.101 0.000 2.153 135 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 135 E C 2.179 178.742 176.600 -0.061 0.000 0.988 135 E CA 1.013 57.428 56.400 0.025 0.000 0.811 135 E CB -0.157 29.577 29.700 0.057 0.000 0.746 135 E HN 0.382 nan 8.360 nan 0.000 0.466 136 K N 0.960 121.323 120.400 -0.062 0.000 2.057 136 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 136 K C 2.253 178.764 176.600 -0.148 0.000 1.050 136 K CA 0.597 56.835 56.287 -0.082 0.000 0.935 136 K CB -0.036 32.430 32.500 -0.056 0.000 0.715 136 K HN 0.114 nan 8.250 nan 0.000 0.439 137 L N 0.729 121.815 121.223 -0.228 0.000 2.017 137 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 137 L C 2.304 178.966 176.870 -0.346 0.000 1.073 137 L CA 1.371 56.018 54.840 -0.322 0.000 0.745 137 L CB -0.276 41.493 42.059 -0.483 0.000 0.894 137 L HN 0.376 nan 8.230 nan 0.000 0.432 138 M N -0.827 118.540 119.600 -0.388 0.000 2.159 138 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 138 M C 2.396 178.590 176.300 -0.178 0.000 1.063 138 M CA 1.390 56.518 55.300 -0.287 0.000 1.110 138 M CB -1.272 31.202 32.600 -0.211 0.000 1.374 138 M HN 0.194 nan 8.290 nan 0.000 0.411 139 S N 0.373 115.988 115.700 -0.141 0.000 2.368 139 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 139 S C 1.959 176.490 174.600 -0.115 0.000 1.029 139 S CA 1.114 59.254 58.200 -0.101 0.000 0.988 139 S CB -0.190 62.966 63.200 -0.074 0.000 0.838 139 S HN 0.447 nan 8.310 nan 0.000 0.462 140 M N 0.731 120.249 119.600 -0.136 0.000 2.108 140 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 140 M C 1.977 178.184 176.300 -0.154 0.000 1.066 140 M CA 1.518 56.738 55.300 -0.134 0.000 1.107 140 M CB -0.614 31.900 32.600 -0.143 0.000 1.356 140 M HN 0.271 nan 8.290 nan 0.000 0.406 141 I N -0.508 119.950 120.570 -0.188 0.000 2.179 141 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 141 I C 2.457 178.438 176.117 -0.227 0.000 1.088 141 I CA 1.147 62.320 61.300 -0.212 0.000 1.357 141 I CB -0.441 37.417 38.000 -0.236 0.000 1.051 141 I HN 0.414 nan 8.210 nan 0.000 0.409 142 C N 0.710 119.897 119.300 -0.189 0.000 2.425 142 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 142 C C 2.722 177.621 174.990 -0.152 0.000 1.280 142 C CA 0.479 59.392 59.018 -0.175 0.000 1.744 142 C CB -0.854 26.842 27.740 -0.073 0.000 1.989 142 C HN 0.433 nan 8.230 nan 0.000 0.491 143 I N 0.543 121.042 120.570 -0.117 0.000 2.226 143 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 143 I C 2.381 178.440 176.117 -0.097 0.000 1.100 143 I CA 1.567 62.815 61.300 -0.087 0.000 1.374 143 I CB -0.377 37.579 38.000 -0.073 0.000 1.057 143 I HN 0.326 nan 8.210 nan 0.000 0.413 144 L N 0.003 121.148 121.223 -0.129 0.000 2.093 144 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 144 L C 2.403 179.176 176.870 -0.162 0.000 1.085 144 L CA 1.044 55.808 54.840 -0.127 0.000 0.755 144 L CB -0.344 41.635 42.059 -0.134 0.000 0.904 144 L HN 0.264 nan 8.230 nan 0.000 0.435 145 L N -0.615 120.435 121.223 -0.288 0.000 2.362 145 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 145 L C 2.352 179.088 176.870 -0.224 0.000 1.134 145 L CA 0.919 55.474 54.840 -0.475 0.000 0.807 145 L CB -0.268 41.130 42.059 -1.103 0.000 0.927 145 L HN 0.227 nan 8.230 nan 0.000 0.447 146 R N -1.048 119.417 120.500 -0.059 0.000 2.312 146 R HA 0.019 4.359 4.340 -0.000 0.000 0.205 146 R C 2.399 178.821 176.300 0.204 0.000 0.904 146 R CA 0.738 56.931 56.100 0.156 0.000 1.052 146 R CB 0.147 30.470 30.300 0.039 0.000 1.014 146 R HN 0.368 nan 8.270 nan 0.000 0.503 147 S N 0.852 116.599 115.700 0.079 0.000 2.402 147 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 147 S C 1.970 176.604 174.600 0.057 0.000 1.030 147 S CA 1.260 59.488 58.200 0.047 0.000 1.003 147 S CB -0.045 63.150 63.200 -0.008 0.000 0.813 147 S HN 0.320 nan 8.310 nan 0.000 0.477 148 A N -0.514 122.340 122.820 0.057 0.000 2.251 148 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 148 A C 0.414 177.942 177.584 -0.093 0.000 1.187 148 A CA -0.317 51.691 52.037 -0.048 0.000 0.823 148 A CB -0.377 18.544 19.000 -0.132 0.000 0.846 148 A HN 0.528 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.307 120.300 0.012 0.000 2.660 149 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 149 Y CB 0.000 38.481 38.460 0.036 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758