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 1is8_1_F DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 49 P HA 0.184 nan 4.420 nan 0.000 0.271 49 P C -0.623 176.688 177.300 0.017 0.000 1.218 49 P CA -0.502 62.610 63.100 0.021 0.000 0.780 49 P CB 0.800 32.508 31.700 0.012 0.000 0.901 50 R N 1.123 121.643 120.500 0.032 0.000 2.679 50 R HA 0.248 4.588 4.340 -0.000 0.000 0.268 50 R C 0.254 176.565 176.300 0.019 0.000 1.044 50 R CA 0.186 56.300 56.100 0.024 0.000 1.105 50 R CB 0.278 30.607 30.300 0.048 0.000 0.989 50 R HN 0.765 nan 8.270 nan 0.000 0.447 51 S N 1.288 116.996 115.700 0.013 0.000 2.638 51 S HA 0.232 4.702 4.470 -0.000 0.000 0.302 51 S C 0.412 175.021 174.600 0.015 0.000 1.096 51 S CA -1.041 57.166 58.200 0.011 0.000 0.953 51 S CB 1.861 65.066 63.200 0.007 0.000 1.107 51 S HN 0.636 nan 8.310 nan 0.000 0.503 52 E N 0.999 121.207 120.200 0.014 0.000 2.209 52 E HA -0.185 4.164 4.350 -0.000 0.000 0.196 52 E C 1.636 178.248 176.600 0.019 0.000 0.993 52 E CA 1.304 57.715 56.400 0.018 0.000 0.819 52 E CB -0.178 29.531 29.700 0.016 0.000 0.745 52 E HN 0.894 nan 8.360 nan 0.000 0.477 53 E N 0.698 120.907 120.200 0.015 0.000 2.047 53 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 53 E C 1.256 177.866 176.600 0.016 0.000 0.987 53 E CA 1.196 57.605 56.400 0.015 0.000 0.799 53 E CB 0.132 29.838 29.700 0.010 0.000 0.752 53 E HN 0.084 nan 8.360 nan 0.000 0.449 54 D N 0.789 121.198 120.400 0.013 0.000 2.116 54 D HA -0.192 4.447 4.640 -0.000 0.000 0.193 54 D C 1.694 178.005 176.300 0.019 0.000 0.998 54 D CA 1.069 55.075 54.000 0.011 0.000 0.836 54 D CB -0.551 40.253 40.800 0.006 0.000 0.951 54 D HN 0.213 nan 8.370 nan 0.000 0.449 55 N N 0.921 119.637 118.700 0.026 0.000 2.069 55 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 55 N C 1.675 177.212 175.510 0.044 0.000 1.031 55 N CA 0.897 53.969 53.050 0.037 0.000 0.852 55 N CB -0.321 38.190 38.487 0.041 0.000 1.018 55 N HN 0.462 nan 8.380 nan 0.000 0.423 56 E N 0.651 120.875 120.200 0.041 0.000 2.077 56 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 56 E C 2.033 178.662 176.600 0.049 0.000 0.989 56 E CA 0.622 57.051 56.400 0.048 0.000 0.800 56 E CB -0.141 29.581 29.700 0.036 0.000 0.746 56 E HN 0.324 nan 8.360 nan 0.000 0.452 57 L N 0.998 122.242 121.223 0.035 0.000 2.156 57 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 57 L C 1.899 178.786 176.870 0.029 0.000 1.095 57 L CA 0.641 55.499 54.840 0.030 0.000 0.770 57 L CB -0.282 41.788 42.059 0.018 0.000 0.914 57 L HN 0.134 nan 8.230 nan 0.000 0.439 58 N N -0.244 118.473 118.700 0.028 0.000 2.392 58 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 58 N C 1.801 177.327 175.510 0.028 0.000 1.066 58 N CA 0.270 53.331 53.050 0.019 0.000 0.895 58 N CB 0.352 38.845 38.487 0.009 0.000 0.988 58 N HN 0.140 nan 8.380 nan 0.000 0.457 59 L N 2.613 123.869 121.223 0.055 0.000 2.021 59 L HA -0.103 4.236 4.340 -0.000 0.000 0.215 59 L C -0.922 175.975 176.870 0.045 0.000 1.074 59 L CA 2.248 57.135 54.840 0.077 0.000 0.760 59 L CB -1.355 40.790 42.059 0.144 0.000 0.889 59 L HN 0.024 nan 8.230 nan 0.000 0.433 60 P HA -0.118 nan 4.420 nan 0.000 0.215 60 P C 1.156 178.431 177.300 -0.042 0.000 1.153 60 P CA 1.519 64.653 63.100 0.057 0.000 0.853 60 P CB -0.183 31.580 31.700 0.105 0.000 0.788 61 N N -0.651 118.032 118.700 -0.029 0.000 2.120 61 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 61 N C 1.804 177.257 175.510 -0.095 0.000 1.024 61 N CA 1.105 54.121 53.050 -0.055 0.000 0.852 61 N CB -0.733 37.730 38.487 -0.039 0.000 1.003 61 N HN 0.192 nan 8.380 nan 0.000 0.424 62 L N 1.145 122.324 121.223 -0.074 0.000 1.994 62 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 62 L C 2.635 179.455 176.870 -0.083 0.000 1.071 62 L CA 1.210 56.010 54.840 -0.066 0.000 0.745 62 L CB -0.650 41.434 42.059 0.041 0.000 0.892 62 L HN 0.104 nan 8.230 nan 0.000 0.431 63 A N 0.061 122.758 122.820 -0.205 0.000 1.917 63 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 63 A C 2.501 179.862 177.584 -0.372 0.000 1.182 63 A CA 2.132 53.873 52.037 -0.493 0.000 0.633 63 A CB -0.816 17.448 19.000 -1.226 0.000 0.819 63 A HN 0.460 nan 8.150 nan 0.000 0.448 64 A N -0.325 122.335 122.820 -0.267 0.000 1.877 64 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 64 A C 2.541 180.036 177.584 -0.148 0.000 1.186 64 A CA 2.186 54.117 52.037 -0.177 0.000 0.620 64 A CB -1.100 17.833 19.000 -0.112 0.000 0.822 64 A HN 1.147 nan 8.150 nan 0.000 0.443 65 A N -1.505 121.207 122.820 -0.181 0.000 1.902 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 65 A C 2.109 179.543 177.584 -0.250 0.000 1.181 65 A CA 1.583 53.481 52.037 -0.232 0.000 0.623 65 A CB -0.830 17.975 19.000 -0.324 0.000 0.818 65 A HN 0.636 nan 8.150 nan 0.000 0.443 66 Y N -0.645 119.583 120.300 -0.119 0.000 2.242 66 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 66 Y C 3.166 179.007 175.900 -0.098 0.000 1.137 66 Y CA 1.300 59.339 58.100 -0.101 0.000 1.181 66 Y CB -0.116 38.271 38.460 -0.122 0.000 0.989 66 Y HN 0.372 nan 8.280 nan 0.000 0.527 67 S N -0.882 114.817 115.700 -0.001 0.000 2.382 67 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 67 S C 2.378 176.972 174.600 -0.010 0.000 1.027 67 S CA 1.438 59.623 58.200 -0.024 0.000 0.991 67 S CB -0.592 62.561 63.200 -0.079 0.000 0.823 67 S HN 0.479 nan 8.310 nan 0.000 0.469 68 S N 0.792 116.472 115.700 -0.033 0.000 2.356 68 S HA -0.034 4.435 4.470 -0.000 0.000 0.223 68 S C 1.819 176.412 174.600 -0.011 0.000 1.032 68 S CA 1.378 59.562 58.200 -0.028 0.000 1.005 68 S CB -0.582 62.587 63.200 -0.051 0.000 0.867 68 S HN 0.602 nan 8.310 nan 0.000 0.449 69 I N 1.016 121.581 120.570 -0.008 0.000 2.208 69 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 69 I C 2.251 178.394 176.117 0.043 0.000 1.097 69 I CA 0.778 62.090 61.300 0.021 0.000 1.363 69 I CB -0.402 37.627 38.000 0.049 0.000 1.051 69 I HN 0.305 nan 8.210 nan 0.000 0.413 70 L N 0.640 121.895 121.223 0.054 0.000 2.013 70 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 70 L C 2.636 179.525 176.870 0.031 0.000 1.073 70 L CA 1.889 56.757 54.840 0.047 0.000 0.753 70 L CB -0.872 41.214 42.059 0.044 0.000 0.890 70 L HN 0.151 nan 8.230 nan 0.000 0.432 71 R N -1.393 119.120 120.500 0.022 0.000 2.073 71 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 71 R C 2.189 178.498 176.300 0.015 0.000 1.134 71 R CA 1.521 57.630 56.100 0.017 0.000 0.952 71 R CB -0.550 29.756 30.300 0.010 0.000 0.850 71 R HN 0.296 nan 8.270 nan 0.000 0.433 72 S N 1.138 116.846 115.700 0.013 0.000 2.469 72 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 72 S C 1.782 176.393 174.600 0.018 0.000 0.998 72 S CA 0.872 59.079 58.200 0.012 0.000 0.957 72 S CB -0.085 63.119 63.200 0.008 0.000 0.764 72 S HN 0.241 nan 8.310 nan 0.000 0.514 73 L N 0.001 121.239 121.223 0.024 0.000 2.446 73 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 73 L C 1.811 178.694 176.870 0.023 0.000 1.116 73 L CA 0.580 55.436 54.840 0.027 0.000 0.844 73 L CB -0.229 41.851 42.059 0.035 0.000 0.970 73 L HN 0.508 nan 8.230 nan 0.000 0.457 74 G N -0.726 108.087 108.800 0.021 0.000 2.184 74 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.206 74 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.206 74 G C 0.133 175.044 174.900 0.019 0.000 0.995 74 G CA -0.497 44.614 45.100 0.018 0.000 0.651 74 G HN 0.179 nan 8.290 nan 0.000 0.511 75 E N 0.388 120.601 120.200 0.022 0.000 2.280 75 E HA 0.418 4.768 4.350 -0.000 0.000 0.261 75 E C -0.919 175.694 176.600 0.022 0.000 1.088 75 E CA -0.489 55.925 56.400 0.023 0.000 0.915 75 E CB 1.227 30.943 29.700 0.026 0.000 1.141 75 E HN 0.150 nan 8.360 nan 0.000 0.433 76 D N 1.500 121.913 120.400 0.023 0.000 2.443 76 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 76 D C -2.060 174.257 176.300 0.029 0.000 1.097 76 D CA -2.313 51.702 54.000 0.024 0.000 0.865 76 D CB 1.167 41.980 40.800 0.021 0.000 1.034 76 D HN -0.079 nan 8.370 nan 0.000 0.511 77 P HA -0.092 nan 4.420 nan 0.000 0.234 77 P C 0.704 178.034 177.300 0.050 0.000 1.162 77 P CA 0.762 63.886 63.100 0.041 0.000 0.759 77 P CB 0.404 32.127 31.700 0.038 0.000 0.813 78 Q N -1.440 118.385 119.800 0.041 0.000 2.402 78 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 78 Q C 0.549 176.570 176.000 0.035 0.000 0.919 78 Q CA 0.242 56.070 55.803 0.041 0.000 0.923 78 Q CB -0.147 28.611 28.738 0.033 0.000 1.048 78 Q HN 0.237 nan 8.270 nan 0.000 0.515 79 R N 0.838 121.357 120.500 0.031 0.000 2.619 79 R HA -0.093 4.247 4.340 -0.000 0.000 0.268 79 R C 1.000 177.316 176.300 0.028 0.000 0.990 79 R CA 0.300 56.415 56.100 0.025 0.000 1.092 79 R CB 0.226 30.540 30.300 0.023 0.000 0.935 79 R HN 0.379 nan 8.270 nan 0.000 0.415 80 Q N 1.383 121.195 119.800 0.021 0.000 2.112 80 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 80 Q C 2.087 178.100 176.000 0.022 0.000 0.987 80 Q CA 1.888 57.703 55.803 0.020 0.000 0.858 80 Q CB -0.194 28.551 28.738 0.012 0.000 0.905 80 Q HN 0.919 nan 8.270 nan 0.000 0.420 81 G N -0.116 108.695 108.800 0.019 0.000 2.509 81 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 81 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 81 G C 1.107 176.022 174.900 0.024 0.000 1.124 81 G CA 0.372 45.483 45.100 0.018 0.000 0.776 81 G HN 0.131 nan 8.290 nan 0.000 0.547 82 L N -0.261 120.982 121.223 0.033 0.000 2.701 82 L HA 0.446 4.785 4.340 -0.000 0.000 0.238 82 L C 2.424 179.335 176.870 0.068 0.000 1.106 82 L CA 0.183 55.048 54.840 0.042 0.000 0.898 82 L CB -0.147 41.934 42.059 0.037 0.000 1.188 82 L HN 0.093 nan 8.230 nan 0.000 0.508 83 L N -0.259 121.007 121.223 0.073 0.000 1.991 83 L HA -0.322 4.018 4.340 -0.000 0.000 0.221 83 L C 1.811 178.790 176.870 0.181 0.000 1.079 83 L CA 1.695 56.599 54.840 0.108 0.000 0.778 83 L CB -0.348 41.755 42.059 0.073 0.000 0.893 83 L HN 0.181 nan 8.230 nan 0.000 0.437 84 K N -1.089 119.400 120.400 0.147 0.000 2.444 84 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 84 K C 1.755 178.485 176.600 0.216 0.000 1.024 84 K CA 0.349 56.767 56.287 0.218 0.000 1.077 84 K CB -0.032 32.529 32.500 0.102 0.000 0.833 84 K HN 0.183 nan 8.250 nan 0.000 0.517 85 T N 1.406 116.033 114.554 0.121 0.000 2.684 85 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 85 T C -1.013 173.679 174.700 -0.013 0.000 1.036 85 T CA 1.261 63.383 62.100 0.037 0.000 1.148 85 T CB -0.768 68.106 68.868 0.010 0.000 0.863 85 T HN 0.132 nan 8.240 nan 0.000 0.436 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 1.199 178.330 177.300 -0.281 0.000 1.150 86 P CA 0.986 63.974 63.100 -0.187 0.000 0.843 86 P CB -0.093 31.380 31.700 -0.378 0.000 0.787 87 W N -0.590 120.706 121.300 -0.007 0.000 2.443 87 W HA 0.078 4.737 4.660 -0.001 0.000 0.296 87 W C 2.309 178.788 176.519 -0.066 0.000 1.202 87 W CA 0.781 58.116 57.345 -0.017 0.000 1.312 87 W CB -0.763 28.688 29.460 -0.015 0.000 1.120 87 W HN -0.028 nan 8.180 nan 0.000 0.536 88 R N 0.309 120.879 120.500 0.117 0.000 2.096 88 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 88 R C 2.396 178.616 176.300 -0.134 0.000 1.127 88 R CA 1.597 57.693 56.100 -0.007 0.000 0.968 88 R CB -0.650 29.642 30.300 -0.012 0.000 0.861 88 R HN -0.001 nan 8.270 nan 0.000 0.440 89 A N 1.124 123.797 122.820 -0.245 0.000 1.898 89 A HA -0.051 4.268 4.320 -0.000 0.000 0.216 89 A C 2.357 179.655 177.584 -0.477 0.000 1.181 89 A CA 1.484 53.212 52.037 -0.515 0.000 0.620 89 A CB -0.586 17.838 19.000 -0.961 0.000 0.819 89 A HN 0.375 nan 8.150 nan 0.000 0.442 90 A N -0.793 121.871 122.820 -0.260 0.000 1.877 90 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 90 A C 2.317 179.890 177.584 -0.018 0.000 1.186 90 A CA 2.378 54.422 52.037 0.012 0.000 0.620 90 A CB -1.327 17.692 19.000 0.032 0.000 0.822 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 T N 0.354 114.884 114.554 -0.040 0.000 2.708 91 T HA -0.016 4.333 4.350 -0.000 0.000 0.266 91 T C 2.251 176.863 174.700 -0.146 0.000 1.037 91 T CA 1.634 63.709 62.100 -0.042 0.000 1.146 91 T CB -0.532 68.322 68.868 -0.023 0.000 0.865 91 T HN 0.609 nan 8.240 nan 0.000 0.435 92 A N 1.573 124.231 122.820 -0.269 0.000 1.883 92 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 92 A C 2.261 179.346 177.584 -0.831 0.000 1.186 92 A CA 2.113 53.804 52.037 -0.577 0.000 0.624 92 A CB -0.747 17.965 19.000 -0.480 0.000 0.822 92 A HN 0.418 nan 8.150 nan 0.000 0.444 93 M N -0.093 119.284 119.600 -0.371 0.000 2.279 93 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 93 M C 1.975 178.268 176.300 -0.011 0.000 1.062 93 M CA 1.676 56.924 55.300 -0.086 0.000 1.099 93 M CB -0.592 32.108 32.600 0.166 0.000 1.394 93 M HN 0.535 nan 8.290 nan 0.000 0.426 94 Q N -1.711 118.073 119.800 -0.027 0.000 2.172 94 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 94 Q C 1.948 177.965 176.000 0.028 0.000 0.964 94 Q CA 1.388 57.213 55.803 0.037 0.000 0.855 94 Q CB -0.305 28.460 28.738 0.045 0.000 0.918 94 Q HN 0.586 nan 8.270 nan 0.000 0.444 95 F N 0.498 120.334 119.950 -0.190 0.000 2.113 95 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 95 F C 1.621 177.424 175.800 0.005 0.000 1.103 95 F CA 1.330 59.242 58.000 -0.146 0.000 1.248 95 F CB -0.243 38.597 39.000 -0.266 0.000 0.999 95 F HN -0.034 nan 8.300 nan 0.000 0.475 96 F N -0.080 119.929 119.950 0.099 0.000 2.333 96 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 96 F C 1.948 177.696 175.800 -0.087 0.000 1.083 96 F CA 0.927 58.928 58.000 0.002 0.000 1.395 96 F CB -0.633 38.417 39.000 0.084 0.000 1.056 96 F HN 0.077 nan 8.300 nan 0.000 0.529 97 T N -2.577 112.047 114.554 0.117 0.000 3.174 97 T HA 0.090 4.440 4.350 -0.000 0.000 0.269 97 T C 1.130 175.832 174.700 0.003 0.000 1.017 97 T CA -0.539 61.604 62.100 0.071 0.000 0.899 97 T CB -0.273 68.786 68.868 0.318 0.000 1.077 97 T HN 0.351 nan 8.240 nan 0.000 0.552 98 K N 0.973 121.304 120.400 -0.114 0.000 2.574 98 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 98 K C 2.009 178.514 176.600 -0.158 0.000 1.035 98 K CA 0.822 57.033 56.287 -0.127 0.000 0.982 98 K CB -0.538 31.822 32.500 -0.233 0.000 0.795 98 K HN 0.318 nan 8.250 nan 0.000 0.491 99 G N 0.250 108.898 108.800 -0.254 0.000 2.572 99 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 99 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 99 G C 0.811 175.559 174.900 -0.254 0.000 1.133 99 G CA 0.026 44.945 45.100 -0.301 0.000 0.791 99 G HN 0.362 nan 8.290 nan 0.000 0.538 100 Y N 0.977 121.225 120.300 -0.086 0.000 2.373 100 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 100 Y C 2.882 178.744 175.900 -0.062 0.000 1.129 100 Y CA 1.147 59.211 58.100 -0.061 0.000 1.226 100 Y CB 0.203 38.645 38.460 -0.029 0.000 1.000 100 Y HN 0.351 nan 8.280 nan 0.000 0.549 101 Q N 0.766 120.614 119.800 0.080 0.000 2.253 101 Q HA 0.159 4.499 4.340 -0.000 0.000 0.210 101 Q C -0.596 175.394 176.000 -0.018 0.000 0.907 101 Q CA 0.295 56.116 55.803 0.029 0.000 0.948 101 Q CB -0.038 28.713 28.738 0.021 0.000 1.033 101 Q HN 0.455 nan 8.270 nan 0.000 0.471 102 E N 0.670 120.840 120.200 -0.050 0.000 2.446 102 E HA 0.490 4.840 4.350 -0.000 0.000 0.276 102 E C -1.054 175.485 176.600 -0.102 0.000 0.969 102 E CA -0.795 55.556 56.400 -0.082 0.000 0.800 102 E CB 2.151 31.779 29.700 -0.120 0.000 1.341 102 E HN 0.284 nan 8.360 nan 0.000 0.460 103 T N -2.421 112.075 114.554 -0.097 0.000 2.894 103 T HA 0.336 4.686 4.350 -0.000 0.000 0.309 103 T C 0.732 175.386 174.700 -0.076 0.000 1.208 103 T CA -0.801 61.248 62.100 -0.085 0.000 1.016 103 T CB 1.007 69.856 68.868 -0.031 0.000 1.192 103 T HN 0.623 nan 8.240 nan 0.000 0.491 104 I N 1.234 121.779 120.570 -0.042 0.000 2.399 104 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 104 I C 2.094 178.204 176.117 -0.011 0.000 1.146 104 I CA 1.655 62.953 61.300 -0.004 0.000 1.412 104 I CB -0.220 37.822 38.000 0.071 0.000 1.076 104 I HN 0.786 nan 8.210 nan 0.000 0.432 105 S N 1.002 116.696 115.700 -0.011 0.000 2.359 105 S HA -0.226 4.243 4.470 -0.000 0.000 0.224 105 S C 1.472 176.059 174.600 -0.021 0.000 1.035 105 S CA 1.746 59.938 58.200 -0.013 0.000 1.018 105 S CB -0.501 62.693 63.200 -0.010 0.000 0.876 105 S HN 0.576 nan 8.310 nan 0.000 0.448 106 D N 0.832 121.216 120.400 -0.027 0.000 2.265 106 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 106 D C 1.766 178.050 176.300 -0.027 0.000 0.977 106 D CA 0.866 54.849 54.000 -0.028 0.000 0.871 106 D CB -0.139 40.640 40.800 -0.034 0.000 0.925 106 D HN 0.341 nan 8.370 nan 0.000 0.485 107 V N 0.252 120.150 119.914 -0.028 0.000 2.788 107 V HA -0.061 4.059 4.120 -0.000 0.000 0.241 107 V C 2.201 178.280 176.094 -0.025 0.000 1.083 107 V CA 0.039 62.325 62.300 -0.024 0.000 1.103 107 V CB -0.343 31.467 31.823 -0.023 0.000 0.800 107 V HN 0.027 nan 8.190 nan 0.000 0.476 108 L N 2.554 123.763 121.223 -0.024 0.000 2.071 108 L HA -0.365 3.975 4.340 -0.000 0.000 0.244 108 L C 2.682 179.527 176.870 -0.041 0.000 1.107 108 L CA 3.046 57.868 54.840 -0.029 0.000 0.838 108 L CB -1.049 40.995 42.059 -0.024 0.000 0.936 108 L HN 0.697 nan 8.230 nan 0.000 0.445 109 N N -0.740 117.934 118.700 -0.043 0.000 2.023 109 N HA -0.261 4.479 4.740 -0.000 0.000 0.200 109 N C 1.224 176.686 175.510 -0.080 0.000 1.048 109 N CA 2.023 55.039 53.050 -0.056 0.000 0.872 109 N CB -1.602 36.856 38.487 -0.047 0.000 1.070 109 N HN 0.545 nan 8.380 nan 0.000 0.441 110 D N 1.840 122.199 120.400 -0.068 0.000 1.592 110 D HA -0.228 4.412 4.640 -0.000 0.000 0.613 110 D C 0.514 176.727 176.300 -0.144 0.000 0.869 110 D CA 2.231 56.184 54.000 -0.078 0.000 1.669 110 D CB -0.861 39.916 40.800 -0.038 0.000 1.095 110 D HN 0.655 nan 8.370 nan 0.000 0.363 111 A N 0.530 123.288 122.820 -0.103 0.000 2.506 111 A HA 0.504 4.824 4.320 -0.000 0.000 0.320 111 A C 0.123 177.637 177.584 -0.117 0.000 1.424 111 A CA -0.129 51.813 52.037 -0.157 0.000 1.044 111 A CB -0.317 18.775 19.000 0.154 0.000 1.140 111 A HN 0.334 nan 8.150 nan 0.000 0.538 112 I N 3.787 124.166 120.570 -0.318 0.000 2.714 112 I HA 0.207 4.377 4.170 -0.000 0.000 0.274 112 I C -1.164 174.848 176.117 -0.176 0.000 1.261 112 I CA -0.230 61.002 61.300 -0.113 0.000 1.008 112 I CB 0.548 38.498 38.000 -0.084 0.000 1.289 112 I HN 0.462 nan 8.210 nan 0.000 0.529 113 F N 2.510 122.471 119.950 0.019 0.000 2.380 113 F HA 0.272 4.800 4.527 0.002 0.000 0.325 113 F C 1.011 176.832 175.800 0.035 0.000 1.136 113 F CA -0.414 57.600 58.000 0.023 0.000 1.171 113 F CB 0.508 39.521 39.000 0.022 0.000 1.230 113 F HN 0.272 nan 8.300 nan 0.000 0.554 114 D N 1.831 122.354 120.400 0.206 0.000 2.477 114 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 114 D C -0.000 176.383 176.300 0.139 0.000 1.102 114 D CA -0.031 54.055 54.000 0.143 0.000 0.901 114 D CB 0.618 41.470 40.800 0.088 0.000 1.026 114 D HN 0.477 nan 8.370 nan 0.000 0.515 115 E N 1.850 122.137 120.200 0.145 0.000 2.403 115 E HA -0.010 4.340 4.350 -0.000 0.000 0.188 115 E C -0.013 176.666 176.600 0.133 0.000 1.056 115 E CA -0.117 56.351 56.400 0.114 0.000 0.892 115 E CB -0.140 29.603 29.700 0.071 0.000 1.049 115 E HN 0.612 nan 8.360 nan 0.000 0.465 116 D N 0.576 121.053 120.400 0.128 0.000 2.701 116 D HA -0.258 4.382 4.640 -0.000 0.000 0.235 116 D C -0.519 175.867 176.300 0.144 0.000 1.155 116 D CA 0.636 54.702 54.000 0.110 0.000 0.649 116 D CB -1.262 39.585 40.800 0.078 0.000 1.050 116 D HN 0.253 nan 8.370 nan 0.000 0.425 117 H N 0.280 119.386 119.070 0.060 0.000 2.548 117 H HA 0.451 5.008 4.556 0.001 0.000 0.331 117 H C 0.450 175.812 175.328 0.056 0.000 1.093 117 H CA 0.092 56.171 56.048 0.052 0.000 1.367 117 H CB 1.014 30.810 29.762 0.058 0.000 1.455 117 H HN 0.268 nan 8.280 nan 0.000 0.519 118 D N 1.396 121.565 120.400 -0.385 0.000 2.692 118 D HA 0.164 4.804 4.640 -0.000 0.000 0.290 118 D C -0.472 175.657 176.300 -0.285 0.000 1.455 118 D CA -0.402 53.465 54.000 -0.221 0.000 0.796 118 D CB 0.238 40.976 40.800 -0.103 0.000 1.131 118 D HN 0.434 nan 8.370 nan 0.000 0.467 119 E N 0.150 120.036 120.200 -0.524 0.000 2.336 119 E HA 0.302 4.652 4.350 -0.000 0.000 0.267 119 E C -0.537 175.993 176.600 -0.117 0.000 0.906 119 E CA -1.316 54.916 56.400 -0.280 0.000 0.781 119 E CB 2.294 31.838 29.700 -0.260 0.000 1.261 119 E HN 0.125 nan 8.360 nan 0.000 0.436 120 M N 2.315 121.883 119.600 -0.054 0.000 2.286 120 M HA -0.014 4.466 4.480 -0.000 0.000 0.365 120 M C -1.236 175.032 176.300 -0.053 0.000 1.443 120 M CA 0.449 55.728 55.300 -0.035 0.000 0.951 120 M CB 0.133 32.729 32.600 -0.006 0.000 1.961 120 M HN 0.180 nan 8.290 nan 0.000 0.468 121 V N 7.759 127.517 119.914 -0.260 0.000 2.448 121 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 121 V C -0.168 175.774 176.094 -0.255 0.000 1.025 121 V CA -0.601 61.512 62.300 -0.311 0.000 0.859 121 V CB 1.771 33.242 31.823 -0.588 0.000 0.988 121 V HN 0.755 nan 8.190 nan 0.000 0.431 122 I N 4.503 125.058 120.570 -0.024 0.000 2.569 122 I HA 0.603 4.772 4.170 -0.000 0.000 0.296 122 I C -0.997 175.197 176.117 0.128 0.000 1.028 122 I CA -0.929 60.445 61.300 0.124 0.000 1.082 122 I CB 2.469 40.602 38.000 0.222 0.000 1.264 122 I HN 0.258 nan 8.210 nan 0.000 0.429 123 V N 6.110 126.134 119.914 0.183 0.000 2.447 123 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 123 V C -0.304 175.906 176.094 0.193 0.000 1.021 123 V CA -0.692 61.701 62.300 0.155 0.000 0.850 123 V CB 1.600 33.510 31.823 0.145 0.000 1.005 123 V HN 0.774 nan 8.190 nan 0.000 0.426 124 K N 1.935 122.446 120.400 0.184 0.000 2.306 124 K HA 0.674 4.994 4.320 -0.000 0.000 0.236 124 K C -0.578 176.158 176.600 0.227 0.000 1.013 124 K CA -0.737 55.730 56.287 0.300 0.000 0.857 124 K CB 1.536 34.172 32.500 0.227 0.000 1.214 124 K HN 0.351 nan 8.250 nan 0.000 0.449 125 D N 0.408 120.998 120.400 0.317 0.000 2.699 125 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 125 D C -0.742 175.558 176.300 -0.001 0.000 1.136 125 D CA 0.879 54.957 54.000 0.130 0.000 0.668 125 D CB -1.144 39.734 40.800 0.130 0.000 1.060 125 D HN 0.496 nan 8.370 nan 0.000 0.429 126 I N 1.247 121.769 120.570 -0.081 0.000 2.322 126 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 126 I C 0.936 176.951 176.117 -0.171 0.000 1.060 126 I CA -0.401 60.848 61.300 -0.084 0.000 1.309 126 I CB 0.691 38.651 38.000 -0.067 0.000 1.415 126 I HN -0.185 nan 8.210 nan 0.000 0.492 127 D N 7.819 128.122 120.400 -0.161 0.000 2.455 127 D HA 0.275 4.915 4.640 -0.000 0.000 0.241 127 D C -0.154 175.805 176.300 -0.568 0.000 1.138 127 D CA 0.404 54.203 54.000 -0.334 0.000 0.877 127 D CB 1.198 41.879 40.800 -0.200 0.000 1.187 127 D HN 0.359 nan 8.370 nan 0.000 0.451 128 M N 0.666 119.751 119.600 -0.858 0.000 2.433 128 M HA 0.631 5.111 4.480 -0.000 0.000 0.290 128 M C -2.043 173.572 176.300 -1.142 0.000 1.173 128 M CA -0.702 54.100 55.300 -0.829 0.000 0.905 128 M CB 1.742 34.099 32.600 -0.405 0.000 1.692 128 M HN 0.026 nan 8.290 nan 0.000 0.462 129 F N 0.638 120.464 119.950 -0.207 0.000 2.529 129 F HA 0.879 5.405 4.527 -0.001 0.000 0.320 129 F C 0.203 175.759 175.800 -0.406 0.000 1.118 129 F CA -0.603 57.221 58.000 -0.293 0.000 0.915 129 F CB 2.105 40.984 39.000 -0.202 0.000 1.161 129 F HN 0.892 nan 8.300 nan 0.000 0.445 130 S N 2.487 117.869 115.700 -0.530 0.000 2.794 130 S HA 0.801 5.271 4.470 -0.000 0.000 0.299 130 S C -1.432 172.830 174.600 -0.563 0.000 1.179 130 S CA -0.739 57.073 58.200 -0.646 0.000 0.838 130 S CB 1.462 64.023 63.200 -1.064 0.000 1.206 130 S HN 0.494 nan 8.310 nan 0.000 0.523 131 M N 2.054 121.489 119.600 -0.276 0.000 2.321 131 M HA 0.336 4.816 4.480 -0.000 0.000 0.315 131 M C -0.555 175.920 176.300 0.291 0.000 1.052 131 M CA -0.439 54.869 55.300 0.014 0.000 0.936 131 M CB 0.891 33.533 32.600 0.070 0.000 1.639 131 M HN 0.823 nan 8.290 nan 0.000 0.433 132 C N 4.723 124.269 119.300 0.411 0.000 2.651 132 C HA 0.084 4.544 4.460 -0.000 0.000 0.410 132 C C 1.696 176.784 174.990 0.162 0.000 1.372 132 C CA 0.041 59.273 59.018 0.356 0.000 1.707 132 C CB -0.607 27.356 27.740 0.372 0.000 2.501 132 C HN 1.034 nan 8.230 nan 0.000 0.598 133 E N 2.368 122.564 120.200 -0.006 0.000 2.418 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 133 E C 0.925 177.493 176.600 -0.052 0.000 1.026 133 E CA 1.243 57.620 56.400 -0.038 0.000 0.862 133 E CB -0.198 29.463 29.700 -0.065 0.000 0.799 133 E HN 0.973 nan 8.360 nan 0.000 0.518 134 H N -0.671 118.412 119.070 0.020 0.000 2.431 134 H HA 0.100 4.656 4.556 -0.000 0.000 0.295 134 H C 0.892 176.007 175.328 -0.355 0.000 1.038 134 H CA 1.301 57.236 56.048 -0.189 0.000 1.360 134 H CB 0.246 29.841 29.762 -0.277 0.000 1.433 134 H HN 0.323 nan 8.280 nan 0.000 0.536 135 H N -0.709 118.474 119.070 0.189 0.000 2.986 135 H HA 0.270 4.826 4.556 -0.000 0.000 0.267 135 H C 0.127 175.533 175.328 0.131 0.000 1.072 135 H CA -0.056 56.077 56.048 0.142 0.000 1.202 135 H CB 0.877 30.717 29.762 0.131 0.000 1.535 135 H HN 0.008 nan 8.280 nan 0.000 0.522 136 L N 0.745 122.105 121.223 0.229 0.000 3.717 136 L HA -0.185 4.155 4.340 -0.000 0.000 0.411 136 L C -1.061 175.929 176.870 0.200 0.000 1.233 136 L CA -0.048 54.912 54.840 0.200 0.000 0.917 136 L CB -1.797 40.370 42.059 0.179 0.000 1.902 136 L HN 0.074 nan 8.230 nan 0.000 0.894 137 V N -0.026 120.015 119.914 0.211 0.000 2.555 137 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 137 V C -1.708 174.471 176.094 0.142 0.000 1.038 137 V CA -1.307 61.087 62.300 0.156 0.000 0.887 137 V CB 2.165 34.077 31.823 0.147 0.000 0.991 137 V HN -0.029 nan 8.190 nan 0.000 0.434 138 P HA 0.272 nan 4.420 nan 0.000 0.275 138 P C -1.169 176.166 177.300 0.058 0.000 1.228 138 P CA -0.086 62.995 63.100 -0.033 0.000 0.786 138 P CB 0.634 32.214 31.700 -0.200 0.000 0.927 139 F N 0.971 120.840 119.950 -0.135 0.000 2.493 139 F HA 0.673 5.200 4.527 -0.000 0.000 0.329 139 F C -1.106 174.568 175.800 -0.211 0.000 1.126 139 F CA -1.390 56.448 58.000 -0.269 0.000 0.937 139 F CB 1.037 39.627 39.000 -0.683 0.000 1.146 139 F HN -0.008 nan 8.300 nan 0.000 0.442 140 V N 3.133 122.998 119.914 -0.082 0.000 2.815 140 V HA 1.018 5.138 4.120 -0.000 0.000 0.314 140 V C 0.215 176.242 176.094 -0.111 0.000 1.064 140 V CA -0.003 62.219 62.300 -0.130 0.000 0.952 140 V CB 1.182 33.010 31.823 0.009 0.000 1.020 140 V HN 1.334 nan 8.190 nan 0.000 0.439 141 G N 2.891 111.562 108.800 -0.216 0.000 2.435 141 G HA2 0.450 4.410 3.960 -0.000 0.000 0.228 141 G HA3 0.450 4.410 3.960 -0.000 0.000 0.228 141 G C -1.556 173.201 174.900 -0.238 0.000 1.198 141 G CA -0.837 44.169 45.100 -0.157 0.000 0.948 141 G HN 0.540 nan 8.290 nan 0.000 0.487 142 R N -1.148 119.232 120.500 -0.201 0.000 2.795 142 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 142 R C -1.356 174.709 176.300 -0.392 0.000 0.981 142 R CA -0.733 55.192 56.100 -0.291 0.000 0.917 142 R CB 2.728 32.878 30.300 -0.249 0.000 1.202 142 R HN 0.365 nan 8.270 nan 0.000 0.469 143 V N 2.398 122.052 119.914 -0.434 0.000 2.555 143 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 143 V C -0.651 175.168 176.094 -0.458 0.000 1.038 143 V CA -0.873 61.216 62.300 -0.351 0.000 0.887 143 V CB 1.814 33.541 31.823 -0.160 0.000 0.991 143 V HN 0.676 nan 8.190 nan 0.000 0.434 144 H N 4.645 123.758 119.070 0.072 0.000 2.547 144 H HA 0.642 5.197 4.556 -0.001 0.000 0.342 144 H C -0.824 174.665 175.328 0.268 0.000 1.048 144 H CA -0.428 55.696 56.048 0.126 0.000 1.204 144 H CB 2.182 31.971 29.762 0.046 0.000 1.493 144 H HN 0.468 nan 8.280 nan 0.000 0.511 145 I N 1.349 122.147 120.570 0.379 0.000 2.646 145 I HA 0.588 4.758 4.170 -0.000 0.000 0.299 145 I C 0.287 176.592 176.117 0.313 0.000 1.036 145 I CA -0.731 60.743 61.300 0.290 0.000 1.074 145 I CB 2.625 40.725 38.000 0.167 0.000 1.258 145 I HN 0.636 nan 8.210 nan 0.000 0.430 146 G N 3.948 112.722 108.800 -0.043 0.000 2.733 146 G HA2 0.698 4.658 3.960 -0.000 0.000 0.297 146 G HA3 0.698 4.658 3.960 -0.000 0.000 0.297 146 G C -2.050 172.653 174.900 -0.330 0.000 1.422 146 G CA -0.421 44.581 45.100 -0.163 0.000 0.942 146 G HN 0.603 nan 8.290 nan 0.000 0.510 147 Y N -0.907 119.327 120.300 -0.111 0.000 2.592 147 Y HA 0.703 5.252 4.550 -0.001 0.000 0.334 147 Y C -1.573 174.428 175.900 0.169 0.000 1.136 147 Y CA -1.698 56.339 58.100 -0.105 0.000 1.042 147 Y CB 1.532 39.913 38.460 -0.133 0.000 1.325 147 Y HN 0.466 nan 8.280 nan 0.000 0.457 148 L N 5.494 126.932 121.223 0.358 0.000 2.287 148 L HA 0.433 4.772 4.340 -0.000 0.000 0.280 148 L C -2.289 174.718 176.870 0.229 0.000 1.055 148 L CA -2.049 52.920 54.840 0.215 0.000 0.863 148 L CB 1.463 43.637 42.059 0.191 0.000 1.245 148 L HN 0.478 nan 8.230 nan 0.000 0.432 149 P HA -0.068 nan 4.420 nan 0.000 0.267 149 P C -0.796 176.584 177.300 0.133 0.000 1.200 149 P CA 0.020 63.284 63.100 0.274 0.000 0.772 149 P CB 0.775 32.680 31.700 0.342 0.000 0.855 150 N N 2.131 120.898 118.700 0.111 0.000 2.914 150 N HA 0.044 4.784 4.740 -0.000 0.000 0.304 150 N C 0.058 175.608 175.510 0.067 0.000 1.727 150 N CA -0.528 52.562 53.050 0.066 0.000 0.986 150 N CB -0.054 38.462 38.487 0.049 0.000 1.297 150 N HN 0.203 nan 8.380 nan 0.000 0.490 151 K N -1.064 119.386 120.400 0.084 0.000 3.695 151 K HA -0.235 4.084 4.320 -0.000 0.000 0.416 151 K C -0.186 176.487 176.600 0.122 0.000 0.459 151 K CA 1.381 57.724 56.287 0.093 0.000 1.825 151 K CB -0.973 31.565 32.500 0.063 0.000 0.891 151 K HN 0.507 nan 8.250 nan 0.000 0.469 152 Q N 1.661 121.524 119.800 0.105 0.000 2.288 152 Q HA 0.437 4.777 4.340 -0.000 0.000 0.258 152 Q C -0.302 175.790 176.000 0.153 0.000 0.957 152 Q CA -0.240 55.624 55.803 0.102 0.000 0.919 152 Q CB 1.368 30.133 28.738 0.044 0.000 1.185 152 Q HN 0.053 nan 8.270 nan 0.000 0.408 153 V N 3.615 123.639 119.914 0.185 0.000 2.881 153 V HA 0.442 4.562 4.120 -0.000 0.000 0.316 153 V C -0.287 175.905 176.094 0.163 0.000 1.070 153 V CA -0.860 61.593 62.300 0.254 0.000 0.976 153 V CB 1.948 33.928 31.823 0.262 0.000 1.038 153 V HN 0.652 nan 8.190 nan 0.000 0.446 154 L N 1.982 123.288 121.223 0.139 0.000 2.322 154 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 154 L C 0.646 177.606 176.870 0.149 0.000 1.014 154 L CA -0.369 54.509 54.840 0.064 0.000 0.815 154 L CB 1.554 43.538 42.059 -0.125 0.000 1.247 154 L HN 0.836 nan 8.230 nan 0.000 0.421 155 G N 3.162 112.061 108.800 0.164 0.000 2.483 155 G HA2 0.255 4.215 3.960 -0.000 0.000 0.248 155 G HA3 0.255 4.215 3.960 -0.000 0.000 0.248 155 G C 0.887 175.849 174.900 0.104 0.000 1.248 155 G CA -0.524 44.669 45.100 0.155 0.000 0.838 155 G HN 0.762 nan 8.290 nan 0.000 0.566 156 L N 1.442 122.714 121.223 0.082 0.000 2.042 156 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 156 L C 3.144 180.050 176.870 0.060 0.000 1.076 156 L CA 1.687 56.569 54.840 0.069 0.000 0.749 156 L CB -0.421 41.670 42.059 0.052 0.000 0.893 156 L HN 0.647 nan 8.230 nan 0.000 0.432 157 S N -0.023 115.714 115.700 0.062 0.000 2.359 157 S HA -0.222 4.247 4.470 -0.000 0.000 0.224 157 S C 2.017 176.644 174.600 0.045 0.000 1.035 157 S CA 1.698 59.930 58.200 0.053 0.000 1.018 157 S CB 0.025 63.263 63.200 0.062 0.000 0.876 157 S HN 0.240 nan 8.310 nan 0.000 0.448 158 K N 0.957 121.387 120.400 0.050 0.000 2.057 158 K HA 0.126 4.446 4.320 -0.000 0.000 0.206 158 K C 1.928 178.542 176.600 0.022 0.000 1.050 158 K CA 0.846 57.151 56.287 0.030 0.000 0.935 158 K CB -0.884 31.633 32.500 0.028 0.000 0.715 158 K HN 0.318 nan 8.250 nan 0.000 0.439 159 L N 0.672 121.915 121.223 0.033 0.000 2.013 159 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 159 L C 2.026 178.913 176.870 0.029 0.000 1.073 159 L CA 2.147 57.005 54.840 0.031 0.000 0.753 159 L CB -0.888 41.206 42.059 0.057 0.000 0.890 159 L HN 0.210 nan 8.230 nan 0.000 0.432 160 A N -0.697 122.142 122.820 0.031 0.000 1.883 160 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 160 A C 2.527 180.118 177.584 0.012 0.000 1.186 160 A CA 2.032 54.083 52.037 0.024 0.000 0.624 160 A CB -0.698 18.321 19.000 0.032 0.000 0.822 160 A HN 0.492 nan 8.150 nan 0.000 0.444 161 R N -0.475 120.029 120.500 0.007 0.000 2.081 161 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 161 R C 2.009 178.293 176.300 -0.027 0.000 1.131 161 R CA 1.631 57.721 56.100 -0.016 0.000 0.960 161 R CB -0.403 29.888 30.300 -0.016 0.000 0.856 161 R HN 0.606 nan 8.270 nan 0.000 0.436 162 I N 0.004 120.577 120.570 0.005 0.000 2.163 162 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 162 I C 2.179 178.351 176.117 0.091 0.000 1.085 162 I CA 1.262 62.593 61.300 0.052 0.000 1.347 162 I CB -0.246 37.799 38.000 0.075 0.000 1.044 162 I HN 0.056 nan 8.210 nan 0.000 0.408 163 V N 0.563 120.509 119.914 0.054 0.000 2.407 163 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 163 V C 2.458 178.554 176.094 0.002 0.000 1.055 163 V CA 2.033 64.358 62.300 0.041 0.000 1.049 163 V CB -0.625 31.196 31.823 -0.004 0.000 0.662 163 V HN 0.411 nan 8.190 nan 0.000 0.455 164 E N 0.518 120.701 120.200 -0.030 0.000 2.047 164 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 164 E C 2.004 178.520 176.600 -0.140 0.000 0.987 164 E CA 1.486 57.845 56.400 -0.069 0.000 0.799 164 E CB -0.322 29.343 29.700 -0.059 0.000 0.752 164 E HN 0.580 nan 8.360 nan 0.000 0.449 165 I N -0.380 120.074 120.570 -0.194 0.000 2.151 165 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 165 I C 1.714 177.554 176.117 -0.462 0.000 1.080 165 I CA 1.505 62.581 61.300 -0.374 0.000 1.339 165 I CB -0.303 37.372 38.000 -0.542 0.000 1.039 165 I HN 0.232 nan 8.210 nan 0.000 0.409 166 Y N 0.087 120.318 120.300 -0.115 0.000 2.448 166 Y HA -0.097 4.453 4.550 -0.001 0.000 0.289 166 Y C 2.859 178.675 175.900 -0.139 0.000 1.114 166 Y CA 0.851 58.879 58.100 -0.120 0.000 1.235 166 Y CB -0.258 38.158 38.460 -0.073 0.000 1.045 166 Y HN 0.185 nan 8.280 nan 0.000 0.554 167 S N 0.356 116.048 115.700 -0.013 0.000 2.436 167 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 167 S C 1.150 175.658 174.600 -0.154 0.000 1.014 167 S CA 0.218 58.362 58.200 -0.094 0.000 0.950 167 S CB -0.233 62.893 63.200 -0.122 0.000 0.784 167 S HN 0.257 nan 8.310 nan 0.000 0.504 168 R N 2.120 122.516 120.500 -0.174 0.000 4.496 168 R HA 0.412 4.752 4.340 -0.000 0.000 0.211 168 R C -0.263 175.855 176.300 -0.303 0.000 1.738 168 R CA 0.097 56.080 56.100 -0.195 0.000 1.528 168 R CB -0.203 29.961 30.300 -0.227 0.000 1.414 168 R HN 0.457 nan 8.270 nan 0.000 0.812 169 R N 0.060 120.394 120.500 -0.276 0.000 2.747 169 R HA 0.381 4.721 4.340 -0.000 0.000 0.272 169 R C -0.777 175.487 176.300 -0.059 0.000 1.032 169 R CA -1.075 54.767 56.100 -0.430 0.000 0.896 169 R CB 1.110 31.019 30.300 -0.651 0.000 1.253 169 R HN 0.088 nan 8.270 nan 0.000 0.461 170 L N 2.599 123.904 121.223 0.136 0.000 2.361 170 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 170 L C 0.172 177.132 176.870 0.149 0.000 1.113 170 L CA 0.069 55.017 54.840 0.181 0.000 0.849 170 L CB 0.318 42.515 42.059 0.230 0.000 1.155 170 L HN 0.352 nan 8.230 nan 0.000 0.452 171 Q N 2.458 122.363 119.800 0.174 0.000 2.668 171 Q HA 0.660 5.000 4.340 -0.000 0.000 0.298 171 Q C -1.285 174.810 176.000 0.159 0.000 1.071 171 Q CA -0.793 55.126 55.803 0.194 0.000 0.789 171 Q CB 3.273 32.163 28.738 0.254 0.000 1.497 171 Q HN 0.319 nan 8.270 nan 0.000 0.460 172 V N 1.397 121.375 119.914 0.106 0.000 2.569 172 V HA 0.098 4.218 4.120 -0.000 0.000 0.301 172 V C 0.992 177.101 176.094 0.025 0.000 1.044 172 V CA -0.275 62.008 62.300 -0.030 0.000 0.874 172 V CB 1.798 33.600 31.823 -0.035 0.000 1.002 172 V HN 0.784 nan 8.190 nan 0.000 0.424 173 Q N 2.473 122.213 119.800 -0.099 0.000 2.118 173 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 173 Q C 1.568 177.597 176.000 0.048 0.000 0.998 173 Q CA 2.857 58.670 55.803 0.018 0.000 0.872 173 Q CB 0.302 29.010 28.738 -0.050 0.000 0.925 173 Q HN 0.918 nan 8.270 nan 0.000 0.414 174 E N -0.154 120.055 120.200 0.014 0.000 2.110 174 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 174 E C 1.858 178.464 176.600 0.010 0.000 0.988 174 E CA 1.200 57.609 56.400 0.015 0.000 0.804 174 E CB -0.251 29.453 29.700 0.008 0.000 0.745 174 E HN 0.276 nan 8.360 nan 0.000 0.458 175 R N 0.478 120.988 120.500 0.016 0.000 2.066 175 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 175 R C 2.229 178.518 176.300 -0.019 0.000 1.131 175 R CA 0.996 57.097 56.100 0.002 0.000 0.955 175 R CB -0.348 29.966 30.300 0.025 0.000 0.851 175 R HN 0.248 nan 8.270 nan 0.000 0.432 176 L N 1.108 122.350 121.223 0.032 0.000 2.013 176 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 176 L C 1.935 178.785 176.870 -0.033 0.000 1.073 176 L CA 2.252 57.108 54.840 0.026 0.000 0.753 176 L CB -0.914 41.216 42.059 0.118 0.000 0.890 176 L HN 0.191 nan 8.230 nan 0.000 0.432 177 T N -0.453 114.099 114.554 -0.004 0.000 2.652 177 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 177 T C 1.916 176.578 174.700 -0.064 0.000 1.039 177 T CA 1.961 64.051 62.100 -0.017 0.000 1.153 177 T CB -0.234 68.643 68.868 0.014 0.000 0.863 177 T HN 0.338 nan 8.240 nan 0.000 0.428 178 K N 0.785 121.142 120.400 -0.071 0.000 2.057 178 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 178 K C 2.700 179.193 176.600 -0.178 0.000 1.049 178 K CA 1.281 57.510 56.287 -0.098 0.000 0.931 178 K CB -0.128 32.329 32.500 -0.072 0.000 0.714 178 K HN 0.447 nan 8.250 nan 0.000 0.440 179 Q N 0.400 120.035 119.800 -0.274 0.000 2.084 179 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 179 Q C 2.155 177.806 176.000 -0.581 0.000 0.978 179 Q CA 1.280 56.750 55.803 -0.556 0.000 0.844 179 Q CB -0.120 28.066 28.738 -0.921 0.000 0.898 179 Q HN 0.340 nan 8.270 nan 0.000 0.426 180 I N 0.728 121.074 120.570 -0.374 0.000 2.179 180 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 180 I C 2.475 178.502 176.117 -0.149 0.000 1.088 180 I CA 0.967 62.153 61.300 -0.189 0.000 1.357 180 I CB -0.483 37.472 38.000 -0.074 0.000 1.051 180 I HN 0.175 nan 8.210 nan 0.000 0.409 181 A N 0.509 123.242 122.820 -0.144 0.000 1.883 181 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 181 A C 2.426 179.927 177.584 -0.137 0.000 1.186 181 A CA 1.940 53.895 52.037 -0.137 0.000 0.624 181 A CB -1.010 17.918 19.000 -0.121 0.000 0.822 181 A HN 0.251 nan 8.150 nan 0.000 0.444 182 V N -0.251 119.576 119.914 -0.144 0.000 2.427 182 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 182 V C 3.038 179.071 176.094 -0.101 0.000 1.051 182 V CA 1.819 64.048 62.300 -0.118 0.000 1.048 182 V CB -1.207 30.544 31.823 -0.120 0.000 0.666 182 V HN 0.629 nan 8.190 nan 0.000 0.456 183 A N 0.086 122.838 122.820 -0.113 0.000 1.877 183 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 183 A C 2.180 179.732 177.584 -0.054 0.000 1.186 183 A CA 1.945 53.961 52.037 -0.035 0.000 0.620 183 A CB -0.541 18.497 19.000 0.062 0.000 0.822 183 A HN 0.500 nan 8.150 nan 0.000 0.443 184 I N -0.305 120.210 120.570 -0.092 0.000 2.226 184 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 184 I C 2.524 178.550 176.117 -0.151 0.000 1.100 184 I CA 1.747 62.961 61.300 -0.144 0.000 1.374 184 I CB -0.723 37.169 38.000 -0.180 0.000 1.057 184 I HN 0.278 nan 8.210 nan 0.000 0.413 185 T N 0.211 114.691 114.554 -0.123 0.000 2.746 185 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 185 T C 1.708 176.364 174.700 -0.073 0.000 1.039 185 T CA 1.372 63.414 62.100 -0.098 0.000 1.142 185 T CB -0.263 68.556 68.868 -0.081 0.000 0.866 185 T HN 0.443 nan 8.240 nan 0.000 0.444 186 E N 1.034 121.197 120.200 -0.061 0.000 2.152 186 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 186 E C 2.343 178.915 176.600 -0.045 0.000 0.983 186 E CA 0.751 57.126 56.400 -0.042 0.000 0.818 186 E CB -0.113 29.572 29.700 -0.026 0.000 0.758 186 E HN 0.472 nan 8.360 nan 0.000 0.467 187 A N 0.315 123.098 122.820 -0.061 0.000 2.169 187 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 187 A C 1.773 179.309 177.584 -0.081 0.000 1.153 187 A CA 0.620 52.617 52.037 -0.065 0.000 0.756 187 A CB 0.107 19.065 19.000 -0.070 0.000 0.813 187 A HN 0.138 nan 8.150 nan 0.000 0.471 188 L N -3.327 117.838 121.223 -0.096 0.000 3.128 188 L HA 0.168 4.508 4.340 -0.000 0.000 0.277 188 L C 0.195 177.037 176.870 -0.047 0.000 1.171 188 L CA -0.180 54.606 54.840 -0.090 0.000 1.008 188 L CB 0.321 42.274 42.059 -0.177 0.000 1.442 188 L HN 0.200 nan 8.230 nan 0.000 0.584 189 Q N 0.995 120.770 119.800 -0.043 0.000 2.439 189 Q HA -0.149 4.191 4.340 -0.000 0.000 0.325 189 Q C -2.258 173.742 176.000 -0.001 0.000 1.372 189 Q CA 0.327 56.118 55.803 -0.019 0.000 0.909 189 Q CB -1.284 27.448 28.738 -0.010 0.000 1.167 189 Q HN 0.303 nan 8.270 nan 0.000 0.418 190 P HA 0.224 nan 4.420 nan 0.000 0.279 190 P C 0.015 177.348 177.300 0.054 0.000 1.276 190 P CA 0.239 63.367 63.100 0.046 0.000 0.801 190 P CB 1.039 32.774 31.700 0.059 0.000 1.127 191 A N 0.080 122.951 122.820 0.086 0.000 2.119 191 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 191 A C 1.070 178.721 177.584 0.112 0.000 1.152 191 A CA 1.382 53.467 52.037 0.080 0.000 0.708 191 A CB -1.006 18.038 19.000 0.075 0.000 0.805 191 A HN 0.808 nan 8.150 nan 0.000 0.460 192 G N -2.441 106.448 108.800 0.148 0.000 2.411 192 G HA2 0.508 4.468 3.960 -0.000 0.000 0.295 192 G HA3 0.508 4.468 3.960 -0.000 0.000 0.295 192 G C -1.517 173.374 174.900 -0.015 0.000 1.542 192 G CA 0.206 45.419 45.100 0.188 0.000 0.814 192 G HN 1.292 nan 8.290 nan 0.000 0.557 193 V N -0.418 119.245 119.914 -0.419 0.000 3.048 193 V HA 0.986 5.106 4.120 -0.000 0.000 0.303 193 V C -0.291 175.050 176.094 -1.255 0.000 1.214 193 V CA 0.419 62.166 62.300 -0.921 0.000 0.984 193 V CB 2.020 33.613 31.823 -0.384 0.000 1.054 193 V HN 2.076 nan 8.190 nan 0.000 0.430 194 G N 3.600 111.445 108.800 -1.591 0.000 2.617 194 G HA2 0.692 4.652 3.960 -0.000 0.000 0.306 194 G HA3 0.692 4.652 3.960 -0.000 0.000 0.306 194 G C -1.729 172.942 174.900 -0.383 0.000 1.360 194 G CA -0.621 43.934 45.100 -0.910 0.000 0.983 194 G HN 1.158 nan 8.290 nan 0.000 0.496 195 V N 1.597 121.497 119.914 -0.023 0.000 2.638 195 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 195 V C -0.523 175.700 176.094 0.214 0.000 1.052 195 V CA -0.718 61.652 62.300 0.117 0.000 0.885 195 V CB 1.807 33.637 31.823 0.013 0.000 0.999 195 V HN 0.619 nan 8.190 nan 0.000 0.424 196 V N 5.839 125.917 119.914 0.273 0.000 2.656 196 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 196 V C -0.561 175.608 176.094 0.126 0.000 1.051 196 V CA -0.433 61.996 62.300 0.215 0.000 0.893 196 V CB 2.139 34.108 31.823 0.243 0.000 0.999 196 V HN 0.719 nan 8.190 nan 0.000 0.426 197 I N 4.267 124.888 120.570 0.084 0.000 2.533 197 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 197 I C -0.537 175.612 176.117 0.052 0.000 1.056 197 I CA -0.514 60.801 61.300 0.025 0.000 1.057 197 I CB 2.267 40.287 38.000 0.033 0.000 1.240 197 I HN 0.778 nan 8.210 nan 0.000 0.423 198 E N 5.981 126.198 120.200 0.028 0.000 2.199 198 E HA 0.865 5.214 4.350 -0.000 0.000 0.265 198 E C -1.346 175.276 176.600 0.036 0.000 0.882 198 E CA -0.921 55.512 56.400 0.055 0.000 0.759 198 E CB 2.679 32.425 29.700 0.077 0.000 1.148 198 E HN 0.610 nan 8.360 nan 0.000 0.412 199 A N 2.450 125.311 122.820 0.068 0.000 2.594 199 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 199 A C -0.843 176.789 177.584 0.079 0.000 1.105 199 A CA -0.801 51.272 52.037 0.060 0.000 0.694 199 A CB 2.197 21.270 19.000 0.122 0.000 1.291 199 A HN 0.511 nan 8.150 nan 0.000 0.410 200 T N 1.537 116.120 114.554 0.047 0.000 2.823 200 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 200 T C -0.879 173.851 174.700 0.051 0.000 0.998 200 T CA -0.202 61.951 62.100 0.088 0.000 0.994 200 T CB 0.501 69.407 68.868 0.063 0.000 0.960 200 T HN 0.523 nan 8.240 nan 0.000 0.448 201 H N 3.637 122.754 119.070 0.079 0.000 2.556 201 H HA 0.213 4.769 4.556 -0.000 0.000 0.310 201 H C 0.683 176.050 175.328 0.065 0.000 1.057 201 H CA -0.603 55.502 56.048 0.097 0.000 1.264 201 H CB 1.531 31.300 29.762 0.012 0.000 1.404 201 H HN 0.468 nan 8.280 nan 0.000 0.462 202 M N 2.759 122.447 119.600 0.146 0.000 2.213 202 M HA -0.164 4.315 4.480 -0.000 0.000 0.263 202 M C 2.490 178.828 176.300 0.064 0.000 1.062 202 M CA 1.265 56.617 55.300 0.087 0.000 1.105 202 M CB -0.333 32.305 32.600 0.064 0.000 1.385 202 M HN 0.768 nan 8.290 nan 0.000 0.417 203 C N -1.639 117.706 119.300 0.075 0.000 2.419 203 C HA -0.050 4.410 4.460 -0.000 0.000 0.283 203 C C 2.406 177.336 174.990 -0.100 0.000 1.373 203 C CA 0.589 59.578 59.018 -0.048 0.000 1.781 203 C CB -1.235 26.441 27.740 -0.107 0.000 1.886 203 C HN 0.588 nan 8.230 nan 0.000 0.520 204 M N 0.999 120.591 119.600 -0.013 0.000 2.429 204 M HA 0.211 4.691 4.480 -0.000 0.000 0.265 204 M C 2.176 178.475 176.300 -0.000 0.000 1.120 204 M CA 1.199 56.485 55.300 -0.024 0.000 1.173 204 M CB -0.602 31.996 32.600 -0.002 0.000 1.343 204 M HN 0.176 nan 8.290 nan 0.000 0.464 205 V N 0.597 120.530 119.914 0.030 0.000 2.287 205 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 205 V C 1.815 177.918 176.094 0.015 0.000 1.053 205 V CA 1.585 63.902 62.300 0.028 0.000 1.027 205 V CB -0.664 31.185 31.823 0.042 0.000 0.646 205 V HN 0.468 nan 8.190 nan 0.000 0.447 206 M N 0.104 119.711 119.600 0.011 0.000 3.168 206 M HA 0.163 4.642 4.480 -0.000 0.000 0.202 206 M C 0.416 176.714 176.300 -0.003 0.000 1.310 206 M CA 0.797 56.102 55.300 0.007 0.000 1.302 206 M CB -0.299 32.308 32.600 0.013 0.000 1.484 206 M HN 0.220 nan 8.290 nan 0.000 0.434 207 R N -0.276 120.221 120.500 -0.006 0.000 2.481 207 R HA 0.361 4.701 4.340 -0.000 0.000 0.396 207 R C -0.243 176.053 176.300 -0.006 0.000 0.950 207 R CA -0.410 55.684 56.100 -0.011 0.000 1.095 207 R CB 1.099 31.382 30.300 -0.029 0.000 1.472 207 R HN 0.509 nan 8.270 nan 0.000 0.628 212 M N 3.458 123.075 119.600 0.028 0.000 2.331 212 M HA -0.137 4.342 4.480 -0.000 0.000 0.260 212 M C 1.131 177.451 176.300 0.033 0.000 1.072 212 M CA 2.177 57.496 55.300 0.032 0.000 1.065 212 M CB -0.616 32.000 32.600 0.026 0.000 1.392 212 M HN 0.392 nan 8.290 nan 0.000 0.427 213 N N -2.141 116.575 118.700 0.028 0.000 2.409 213 N HA 0.001 4.741 4.740 -0.000 0.000 0.174 213 N C 0.618 176.146 175.510 0.030 0.000 1.037 213 N CA 0.331 53.396 53.050 0.026 0.000 0.898 213 N CB -0.279 38.220 38.487 0.019 0.000 1.010 213 N HN 0.260 nan 8.380 nan 0.000 0.445 214 S N 0.650 116.369 115.700 0.032 0.000 2.537 214 S HA 0.085 4.555 4.470 -0.000 0.000 0.286 214 S C -0.543 174.089 174.600 0.052 0.000 1.299 214 S CA -0.138 58.082 58.200 0.034 0.000 1.067 214 S CB 0.269 63.485 63.200 0.028 0.000 0.864 214 S HN 0.224 nan 8.310 nan 0.000 0.494 215 K N 2.881 123.311 120.400 0.050 0.000 2.422 215 K HA 0.392 4.712 4.320 -0.000 0.000 0.251 215 K C -1.008 175.633 176.600 0.067 0.000 0.933 215 K CA -0.744 55.584 56.287 0.068 0.000 0.798 215 K CB 2.107 34.640 32.500 0.055 0.000 1.238 215 K HN 0.474 nan 8.250 nan 0.000 0.428 216 T N 1.654 116.267 114.554 0.098 0.000 2.795 216 T HA 0.356 4.706 4.350 -0.000 0.000 0.282 216 T C -0.609 174.136 174.700 0.075 0.000 0.980 216 T CA -0.582 61.565 62.100 0.079 0.000 1.012 216 T CB 1.009 69.940 68.868 0.106 0.000 0.936 216 T HN 0.147 nan 8.240 nan 0.000 0.457 217 V N 4.345 124.292 119.914 0.055 0.000 2.444 217 V HA 0.655 4.775 4.120 -0.000 0.000 0.294 217 V C 0.320 176.446 176.094 0.054 0.000 1.022 217 V CA -0.869 61.466 62.300 0.058 0.000 0.850 217 V CB 1.668 33.522 31.823 0.052 0.000 0.992 217 V HN 1.104 nan 8.190 nan 0.000 0.426 218 T N 0.973 115.564 114.554 0.062 0.000 2.907 218 T HA 0.889 5.239 4.350 -0.000 0.000 0.292 218 T C -0.356 174.387 174.700 0.073 0.000 1.043 218 T CA -0.619 61.515 62.100 0.057 0.000 1.003 218 T CB 2.043 70.939 68.868 0.048 0.000 1.084 218 T HN 0.896 nan 8.240 nan 0.000 0.483 219 S N 0.235 115.978 115.700 0.071 0.000 2.579 219 S HA 0.784 5.254 4.470 -0.000 0.000 0.272 219 S C -1.203 173.438 174.600 0.068 0.000 1.141 219 S CA -0.853 57.404 58.200 0.095 0.000 0.843 219 S CB 1.862 65.139 63.200 0.129 0.000 1.122 219 S HN 0.883 nan 8.310 nan 0.000 0.468 220 T N 3.148 117.740 114.554 0.065 0.000 3.031 220 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 220 T C -1.114 173.596 174.700 0.017 0.000 0.985 220 T CA -0.568 61.547 62.100 0.025 0.000 1.008 220 T CB 1.067 69.925 68.868 -0.015 0.000 1.005 220 T HN 0.636 nan 8.240 nan 0.000 0.444 221 M N 4.648 124.272 119.600 0.041 0.000 2.181 221 M HA 0.547 5.027 4.480 -0.000 0.000 0.323 221 M C -0.935 175.390 176.300 0.041 0.000 1.004 221 M CA -0.511 54.827 55.300 0.063 0.000 0.941 221 M CB 1.235 33.932 32.600 0.163 0.000 1.579 221 M HN 0.438 nan 8.290 nan 0.000 0.427 222 L N 1.031 122.253 121.223 -0.002 0.000 2.323 222 L HA 0.925 5.265 4.340 -0.000 0.000 0.265 222 L C 1.079 177.988 176.870 0.065 0.000 1.012 222 L CA -0.627 54.216 54.840 0.006 0.000 0.820 222 L CB 1.839 43.868 42.059 -0.051 0.000 1.334 222 L HN 0.924 nan 8.230 nan 0.000 0.427 223 G N 0.815 109.650 108.800 0.059 0.000 2.574 223 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.286 223 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.286 223 G C 0.890 175.857 174.900 0.113 0.000 1.212 223 G CA 0.778 45.925 45.100 0.079 0.000 0.979 223 G HN 1.022 nan 8.290 nan 0.000 0.557 224 V N -2.304 117.690 119.914 0.133 0.000 2.720 224 V HA 0.043 4.163 4.120 -0.000 0.000 0.256 224 V C 2.481 178.627 176.094 0.087 0.000 1.082 224 V CA 2.869 65.219 62.300 0.084 0.000 1.101 224 V CB -0.925 30.920 31.823 0.036 0.000 0.693 224 V HN 0.620 nan 8.190 nan 0.000 0.479 225 F N 0.694 120.627 119.950 -0.029 0.000 2.293 225 F HA 0.017 4.544 4.527 -0.001 0.000 0.300 225 F C 2.752 178.551 175.800 -0.002 0.000 1.086 225 F CA 1.997 59.977 58.000 -0.032 0.000 1.375 225 F CB -0.116 38.831 39.000 -0.087 0.000 1.045 225 F HN 0.108 nan 8.300 nan 0.000 0.516 226 R N 0.382 120.988 120.500 0.176 0.000 2.064 226 R HA -0.061 4.278 4.340 -0.000 0.000 0.221 226 R C 1.935 178.272 176.300 0.063 0.000 1.136 226 R CA 1.113 57.275 56.100 0.104 0.000 0.980 226 R CB -0.098 30.248 30.300 0.076 0.000 0.876 226 R HN 0.027 nan 8.270 nan 0.000 0.437 227 E N 0.798 121.027 120.200 0.049 0.000 2.208 227 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 227 E C -0.253 176.353 176.600 0.010 0.000 0.988 227 E CA 0.681 57.097 56.400 0.026 0.000 0.828 227 E CB -0.157 29.556 29.700 0.023 0.000 0.763 227 E HN 0.282 nan 8.360 nan 0.000 0.478 228 D N 1.036 121.434 120.400 -0.003 0.000 2.427 228 D HA 0.086 4.725 4.640 -0.000 0.000 0.226 228 D C -1.656 174.621 176.300 -0.038 0.000 1.076 228 D CA -2.507 51.475 54.000 -0.029 0.000 0.849 228 D CB 1.463 42.231 40.800 -0.054 0.000 1.052 228 D HN -0.205 nan 8.370 nan 0.000 0.515 229 P HA -0.182 nan 4.420 nan 0.000 0.219 229 P C 0.885 178.166 177.300 -0.032 0.000 1.146 229 P CA 0.847 63.938 63.100 -0.015 0.000 0.808 229 P CB 0.475 32.172 31.700 -0.006 0.000 0.779 230 K N -0.384 119.988 120.400 -0.047 0.000 2.057 230 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 230 K C 2.182 178.727 176.600 -0.091 0.000 1.050 230 K CA 1.388 57.642 56.287 -0.056 0.000 0.935 230 K CB -1.332 31.137 32.500 -0.053 0.000 0.715 230 K HN 0.171 nan 8.250 nan 0.000 0.439 231 T N 1.449 115.913 114.554 -0.150 0.000 2.708 231 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 231 T C 1.995 176.519 174.700 -0.292 0.000 1.037 231 T CA 1.182 63.108 62.100 -0.290 0.000 1.146 231 T CB -0.106 68.493 68.868 -0.448 0.000 0.865 231 T HN 0.278 nan 8.240 nan 0.000 0.435 232 R N 0.950 121.345 120.500 -0.175 0.000 2.083 232 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 232 R C 2.324 178.668 176.300 0.073 0.000 1.137 232 R CA 1.829 57.936 56.100 0.011 0.000 0.951 232 R CB -0.156 30.179 30.300 0.058 0.000 0.851 232 R HN 0.485 nan 8.270 nan 0.000 0.434 233 E N -0.044 120.162 120.200 0.011 0.000 2.058 233 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 233 E C 1.939 178.540 176.600 0.001 0.000 0.997 233 E CA 1.719 58.121 56.400 0.004 0.000 0.801 233 E CB -0.062 29.630 29.700 -0.013 0.000 0.746 233 E HN 0.444 nan 8.360 nan 0.000 0.450 234 E N 0.046 120.240 120.200 -0.010 0.000 2.085 234 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 234 E C 1.898 178.533 176.600 0.059 0.000 0.994 234 E CA 1.045 57.443 56.400 -0.003 0.000 0.801 234 E CB -0.176 29.505 29.700 -0.032 0.000 0.743 234 E HN 0.212 nan 8.360 nan 0.000 0.453 235 F N 1.489 121.391 119.950 -0.080 0.000 2.069 235 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 235 F C 1.862 177.676 175.800 0.024 0.000 1.113 235 F CA 1.494 59.501 58.000 0.012 0.000 1.214 235 F CB -0.463 38.609 39.000 0.120 0.000 0.978 235 F HN 0.026 nan 8.300 nan 0.000 0.474 236 L N -0.657 120.480 121.223 -0.143 0.000 2.191 236 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 236 L C 2.275 179.022 176.870 -0.204 0.000 1.103 236 L CA 1.564 56.243 54.840 -0.269 0.000 0.769 236 L CB -1.081 40.914 42.059 -0.107 0.000 0.908 236 L HN 0.192 nan 8.230 nan 0.000 0.438 237 T N -0.211 114.273 114.554 -0.117 0.000 2.812 237 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 237 T C 1.728 176.367 174.700 -0.103 0.000 1.042 237 T CA 0.735 62.781 62.100 -0.090 0.000 1.140 237 T CB 0.016 68.855 68.868 -0.049 0.000 0.870 237 T HN 0.022 nan 8.240 nan 0.000 0.445 238 L N 1.433 122.602 121.223 -0.090 0.000 2.465 238 L HA 0.190 4.529 4.340 -0.000 0.000 0.224 238 L C 1.981 178.774 176.870 -0.129 0.000 1.145 238 L CA 1.092 55.891 54.840 -0.068 0.000 0.834 238 L CB -0.831 41.233 42.059 0.009 0.000 0.944 238 L HN 0.476 nan 8.230 nan 0.000 0.451 239 I N -4.939 115.474 120.570 -0.261 0.000 3.616 239 I HA 0.146 4.315 4.170 -0.000 0.000 0.296 239 I C 1.199 177.100 176.117 -0.359 0.000 1.226 239 I CA -0.045 61.035 61.300 -0.365 0.000 1.394 239 I CB -0.062 37.565 38.000 -0.622 0.000 1.171 239 I HN -0.178 nan 8.210 nan 0.000 0.442 240 R N 3.614 123.941 120.500 -0.288 0.000 4.164 240 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 240 R C -0.139 176.079 176.300 -0.136 0.000 1.712 240 R CA 0.132 56.108 56.100 -0.208 0.000 1.457 240 R CB -0.564 29.637 30.300 -0.164 0.000 1.387 240 R HN 0.635 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.624 115.700 -0.127 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 241 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517