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 3pg8_1_B DATA FIRST_RESID 67 DATA SEQUENCE GSFTLVSREF HPEDTVIDLG DVKIGNGYFT IIAGPXSVEG REMLMETAHF DATA SEQUENCE LSELGVKVLR GGAYKXXXXX XXXXXLGEKG LEYLREAADK YGMYVVTEAL DATA SEQUENCE GEDDLPKVAE YADIIQIGAR NAQNFRLLSK AGSYNKPVLL KRGFMNTIEE DATA SEQUENCE FLLSAEYIAN SGNTKIILCE RGIRTFEKAT RNTLDISAVP IIRKESHLPI DATA SEQUENCE LVDPSHSGGR RDLVIPLSRA AIAVGAHGII VEVHPEPEKA LSDGKQSLDF DATA SEQUENCE ELFKELVQEM KKLADALGVK VN 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 67 G C 0.000 174.860 174.900 -0.066 0.000 0.946 67 G CA 0.000 45.138 45.100 0.063 0.000 0.502 68 S N 0.044 115.610 115.700 -0.223 0.000 2.486 68 S HA 0.290 4.762 4.470 0.003 0.000 0.220 68 S C 0.611 174.687 174.600 -0.873 0.000 1.011 68 S CA 0.297 58.068 58.200 -0.715 0.000 0.921 68 S CB -0.115 62.349 63.200 -1.226 0.000 0.785 68 S HN 0.344 nan 8.310 nan 0.000 0.517 69 F N 0.847 120.829 119.950 0.053 0.000 2.841 69 F HA 0.333 4.861 4.527 0.002 0.000 0.358 69 F C 1.462 177.309 175.800 0.078 0.000 1.261 69 F CA -0.563 57.466 58.000 0.047 0.000 1.233 69 F CB -0.714 38.304 39.000 0.031 0.000 1.008 69 F HN -0.149 nan 8.300 nan 0.000 0.507 70 T N 0.744 115.405 114.554 0.179 0.000 2.624 70 T HA -0.242 4.110 4.350 0.003 0.000 0.268 70 T C 2.129 176.956 174.700 0.212 0.000 1.041 70 T CA 1.825 64.043 62.100 0.197 0.000 1.159 70 T CB -0.216 68.673 68.868 0.035 0.000 0.863 70 T HN 0.381 nan 8.240 nan 0.000 0.434 71 L N 1.086 122.390 121.223 0.135 0.000 2.093 71 L HA -0.023 4.319 4.340 0.003 0.000 0.208 71 L C 2.629 179.642 176.870 0.239 0.000 1.085 71 L CA 0.985 55.913 54.840 0.147 0.000 0.755 71 L CB -0.651 41.450 42.059 0.071 0.000 0.904 71 L HN 0.293 nan 8.230 nan 0.000 0.435 72 V N -4.139 115.869 119.914 0.156 0.000 3.650 72 V HA 0.154 4.276 4.120 0.003 0.000 0.271 72 V C 1.245 177.314 176.094 -0.042 0.000 1.281 72 V CA -0.047 62.228 62.300 -0.042 0.000 1.120 72 V CB -0.292 31.451 31.823 -0.133 0.000 0.856 72 V HN 0.349 nan 8.190 nan 0.000 0.443 73 S N 0.549 116.360 115.700 0.186 0.000 2.603 73 S HA 0.364 4.836 4.470 0.003 0.000 0.268 73 S C 0.840 175.623 174.600 0.305 0.000 1.317 73 S CA -0.447 57.865 58.200 0.186 0.000 1.012 73 S CB 1.076 64.404 63.200 0.213 0.000 0.926 73 S HN 0.458 nan 8.310 nan 0.000 0.539 74 R N 0.639 121.261 120.500 0.202 0.000 2.307 74 R HA 0.020 4.361 4.340 0.003 0.000 0.199 74 R C 2.564 178.921 176.300 0.096 0.000 1.000 74 R CA 0.942 57.159 56.100 0.195 0.000 1.023 74 R CB -0.917 29.454 30.300 0.119 0.000 0.908 74 R HN 0.945 nan 8.270 nan 0.000 0.473 75 E N 0.712 120.942 120.200 0.051 0.000 2.058 75 E HA -0.182 4.170 4.350 0.003 0.000 0.194 75 E C 1.239 177.619 176.600 -0.366 0.000 0.997 75 E CA 1.464 57.758 56.400 -0.176 0.000 0.801 75 E CB -0.485 29.105 29.700 -0.183 0.000 0.746 75 E HN 0.385 nan 8.360 nan 0.000 0.450 76 F N -1.555 118.455 119.950 0.100 0.000 2.661 76 F HA 0.280 4.810 4.527 0.005 0.000 0.306 76 F C 1.088 176.933 175.800 0.076 0.000 1.094 76 F CA -0.151 57.891 58.000 0.071 0.000 1.254 76 F CB 1.032 40.072 39.000 0.067 0.000 1.040 76 F HN 0.317 nan 8.300 nan 0.000 0.562 77 H N 0.355 119.472 119.070 0.077 0.000 2.562 77 H HA 0.265 4.823 4.556 0.002 0.000 0.230 77 H C -2.415 172.869 175.328 -0.072 0.000 1.415 77 H CA -1.760 54.237 56.048 -0.085 0.000 1.454 77 H CB 1.110 30.660 29.762 -0.354 0.000 1.716 77 H HN -0.060 nan 8.280 nan 0.000 0.538 78 P HA -0.112 nan 4.420 nan 0.000 0.218 78 P C 0.082 177.411 177.300 0.050 0.000 1.148 78 P CA 1.161 64.277 63.100 0.025 0.000 0.822 78 P CB 0.491 32.172 31.700 -0.032 0.000 0.784 79 E N 0.387 120.565 120.200 -0.037 0.000 2.343 79 E HA 0.075 4.427 4.350 0.003 0.000 0.269 79 E C -0.205 176.498 176.600 0.172 0.000 1.047 79 E CA -0.636 55.771 56.400 0.011 0.000 0.874 79 E CB 0.234 29.884 29.700 -0.085 0.000 1.033 79 E HN 0.124 nan 8.360 nan 0.000 0.409 80 D N 2.011 122.499 120.400 0.147 0.000 2.455 80 D HA -0.003 4.639 4.640 0.003 0.000 0.241 80 D C -0.351 176.061 176.300 0.186 0.000 1.138 80 D CA 0.540 54.639 54.000 0.165 0.000 0.877 80 D CB 0.674 41.529 40.800 0.092 0.000 1.187 80 D HN 0.186 nan 8.370 nan 0.000 0.451 81 T N 1.668 116.343 114.554 0.201 0.000 2.814 81 T HA 0.283 4.635 4.350 0.003 0.000 0.297 81 T C 0.161 174.879 174.700 0.030 0.000 0.956 81 T CA -0.390 61.792 62.100 0.137 0.000 1.123 81 T CB 0.677 69.634 68.868 0.148 0.000 0.902 81 T HN -0.002 nan 8.240 nan 0.000 0.528 82 V N 5.570 125.503 119.914 0.031 0.000 2.487 82 V HA 0.377 4.498 4.120 0.003 0.000 0.298 82 V C -0.125 175.954 176.094 -0.026 0.000 1.028 82 V CA -1.010 61.290 62.300 -0.000 0.000 0.860 82 V CB 1.663 33.517 31.823 0.053 0.000 0.991 82 V HN 0.718 nan 8.190 nan 0.000 0.427 83 I N 3.807 124.339 120.570 -0.063 0.000 2.337 83 I HA 0.305 4.477 4.170 0.003 0.000 0.291 83 I C 0.044 176.087 176.117 -0.123 0.000 1.046 83 I CA 0.052 61.302 61.300 -0.082 0.000 1.324 83 I CB 1.045 38.990 38.000 -0.092 0.000 1.409 83 I HN 0.594 nan 8.210 nan 0.000 0.494 84 D N 7.125 127.458 120.400 -0.112 0.000 2.373 84 D HA 0.258 4.900 4.640 0.003 0.000 0.227 84 D C 0.796 176.987 176.300 -0.182 0.000 1.091 84 D CA -0.344 53.571 54.000 -0.142 0.000 0.840 84 D CB 1.239 41.986 40.800 -0.088 0.000 1.060 84 D HN 0.402 nan 8.370 nan 0.000 0.502 85 L N 2.719 123.761 121.223 -0.302 0.000 2.554 85 L HA 0.235 4.577 4.340 0.003 0.000 0.226 85 L C 1.766 178.451 176.870 -0.307 0.000 1.137 85 L CA 0.493 55.041 54.840 -0.486 0.000 0.863 85 L CB -0.103 41.299 42.059 -1.094 0.000 0.985 85 L HN 0.712 nan 8.230 nan 0.000 0.451 86 G N -0.191 108.530 108.800 -0.131 0.000 2.698 86 G HA2 -0.232 3.729 3.960 0.003 0.000 0.200 86 G HA3 -0.232 3.729 3.960 0.003 0.000 0.200 86 G C 0.386 175.320 174.900 0.057 0.000 2.083 86 G CA 0.069 45.185 45.100 0.027 0.000 1.629 86 G HN 0.196 nan 8.290 nan 0.000 0.565 87 D N 0.813 121.319 120.400 0.178 0.000 2.369 87 D HA 0.435 5.077 4.640 0.003 0.000 0.211 87 D C 0.290 176.643 176.300 0.088 0.000 1.077 87 D CA 0.568 54.653 54.000 0.142 0.000 0.842 87 D CB 1.735 42.641 40.800 0.176 0.000 0.947 87 D HN 0.367 nan 8.370 nan 0.000 0.509 88 V N 0.726 120.635 119.914 -0.007 0.000 2.709 88 V HA 0.333 4.455 4.120 0.003 0.000 0.308 88 V C -0.226 175.708 176.094 -0.266 0.000 1.062 88 V CA -0.914 61.313 62.300 -0.122 0.000 0.901 88 V CB 3.077 34.860 31.823 -0.066 0.000 1.003 88 V HN -0.247 nan 8.190 nan 0.000 0.425 89 K N 4.407 124.561 120.400 -0.409 0.000 2.292 89 K HA 0.697 5.019 4.320 0.003 0.000 0.257 89 K C -1.315 175.054 176.600 -0.385 0.000 0.940 89 K CA -0.559 55.443 56.287 -0.475 0.000 0.811 89 K CB 2.455 34.490 32.500 -0.775 0.000 1.120 89 K HN 0.532 nan 8.250 nan 0.000 0.428 90 I N 2.398 122.846 120.570 -0.203 0.000 2.355 90 I HA 0.498 4.670 4.170 0.003 0.000 0.288 90 I C 0.412 176.486 176.117 -0.071 0.000 0.999 90 I CA -0.187 61.052 61.300 -0.101 0.000 1.163 90 I CB 1.513 39.455 38.000 -0.098 0.000 1.316 90 I HN 0.871 nan 8.210 nan 0.000 0.454 91 G N 4.667 113.454 108.800 -0.021 0.000 2.346 91 G HA2 -0.119 3.843 3.960 0.003 0.000 0.294 91 G HA3 -0.119 3.843 3.960 0.003 0.000 0.294 91 G C -1.107 173.792 174.900 -0.001 0.000 1.294 91 G CA -1.118 43.835 45.100 -0.245 0.000 0.962 91 G HN 0.650 nan 8.290 nan 0.000 0.508 92 N N 0.450 119.084 118.700 -0.109 0.000 2.292 92 N HA 0.374 5.115 4.740 0.003 0.000 0.258 92 N C 1.545 177.116 175.510 0.100 0.000 1.261 92 N CA 2.925 56.073 53.050 0.163 0.000 0.845 92 N CB 0.352 38.923 38.487 0.139 0.000 1.064 92 N HN 2.225 nan 8.380 nan 0.000 0.471 93 G N 1.326 110.163 108.800 0.061 0.000 2.254 93 G HA2 -0.259 3.703 3.960 0.003 0.000 0.225 93 G HA3 -0.259 3.703 3.960 0.003 0.000 0.225 93 G C -0.545 174.179 174.900 -0.293 0.000 1.003 93 G CA 0.164 45.143 45.100 -0.201 0.000 0.622 93 G HN 0.567 nan 8.290 nan 0.000 0.507 94 Y N -0.687 119.710 120.300 0.162 0.000 2.528 94 Y HA 0.745 5.296 4.550 0.003 0.000 0.335 94 Y C -0.332 175.717 175.900 0.248 0.000 1.093 94 Y CA -1.468 56.728 58.100 0.161 0.000 1.134 94 Y CB 1.569 40.086 38.460 0.096 0.000 1.253 94 Y HN 0.148 nan 8.280 nan 0.000 0.478 95 F N 1.379 121.473 119.950 0.240 0.000 2.500 95 F HA 0.495 5.024 4.527 0.002 0.000 0.349 95 F C -0.728 175.156 175.800 0.140 0.000 1.127 95 F CA -0.560 57.535 58.000 0.158 0.000 0.998 95 F CB 0.955 40.008 39.000 0.088 0.000 1.237 95 F HN 0.368 nan 8.300 nan 0.000 0.439 96 T N 7.392 121.765 114.554 -0.301 0.000 2.767 96 T HA 0.516 4.867 4.350 0.003 0.000 0.284 96 T C 0.053 174.575 174.700 -0.296 0.000 0.973 96 T CA -0.326 61.665 62.100 -0.182 0.000 0.996 96 T CB 0.831 69.635 68.868 -0.107 0.000 0.927 96 T HN 0.374 nan 8.240 nan 0.000 0.456 97 I N 4.366 124.880 120.570 -0.092 0.000 2.315 97 I HA 0.401 4.572 4.170 0.003 0.000 0.291 97 I C -0.159 175.991 176.117 0.056 0.000 1.006 97 I CA -0.546 60.753 61.300 -0.001 0.000 1.265 97 I CB 0.824 38.910 38.000 0.142 0.000 1.387 97 I HN 0.436 nan 8.210 nan 0.000 0.475 98 I N 6.107 126.708 120.570 0.052 0.000 2.378 98 I HA 0.695 4.867 4.170 0.003 0.000 0.291 98 I C 0.002 176.173 176.117 0.090 0.000 0.992 98 I CA -0.304 61.033 61.300 0.061 0.000 1.154 98 I CB 1.751 39.773 38.000 0.036 0.000 1.315 98 I HN 0.642 nan 8.210 nan 0.000 0.448 99 A N 4.381 127.232 122.820 0.053 0.000 2.572 99 A HA 1.006 5.327 4.320 0.003 0.000 0.295 99 A C -0.470 177.082 177.584 -0.054 0.000 1.072 99 A CA -0.317 51.711 52.037 -0.015 0.000 0.691 99 A CB 2.033 20.935 19.000 -0.165 0.000 1.291 99 A HN 0.960 nan 8.150 nan 0.000 0.404 100 G N 0.285 109.054 108.800 -0.053 0.000 2.336 100 G HA2 0.527 4.489 3.960 0.003 0.000 0.300 100 G HA3 0.527 4.489 3.960 0.003 0.000 0.300 100 G C -3.553 171.368 174.900 0.034 0.000 1.375 100 G CA -0.144 44.945 45.100 -0.019 0.000 0.885 100 G HN 0.685 nan 8.290 nan 0.000 0.599 104 V N 3.635 123.600 119.914 0.085 0.000 2.421 104 V HA 0.178 4.300 4.120 0.003 0.000 0.271 104 V C 1.188 177.345 176.094 0.106 0.000 1.031 104 V CA 0.400 62.758 62.300 0.096 0.000 1.032 104 V CB 0.099 31.994 31.823 0.120 0.000 1.009 104 V HN 1.028 nan 8.190 nan 0.000 0.477 105 E N 3.455 123.708 120.200 0.088 0.000 2.307 105 E HA 0.347 4.699 4.350 0.003 0.000 0.195 105 E C 0.943 177.593 176.600 0.083 0.000 0.975 105 E CA 0.614 57.066 56.400 0.086 0.000 0.878 105 E CB 0.748 30.502 29.700 0.089 0.000 0.845 105 E HN 0.832 nan 8.360 nan 0.000 0.488 106 G N 0.081 108.914 108.800 0.055 0.000 2.466 106 G HA2 0.122 4.083 3.960 0.003 0.000 0.291 106 G HA3 0.122 4.083 3.960 0.003 0.000 0.291 106 G C -0.450 174.308 174.900 -0.238 0.000 1.460 106 G CA -0.702 44.381 45.100 -0.030 0.000 0.791 106 G HN -0.067 nan 8.290 nan 0.000 0.505 107 R N -0.268 119.840 120.500 -0.654 0.000 2.081 107 R HA -0.066 4.276 4.340 0.003 0.000 0.235 107 R C 2.117 178.241 176.300 -0.293 0.000 1.131 107 R CA 2.388 58.024 56.100 -0.773 0.000 0.960 107 R CB -0.148 29.559 30.300 -0.988 0.000 0.856 107 R HN 0.567 nan 8.270 nan 0.000 0.436 108 E N 0.613 120.691 120.200 -0.203 0.000 2.051 108 E HA -0.232 4.120 4.350 0.003 0.000 0.192 108 E C 1.887 178.449 176.600 -0.063 0.000 0.991 108 E CA 2.090 58.431 56.400 -0.097 0.000 0.799 108 E CB -0.322 29.334 29.700 -0.073 0.000 0.748 108 E HN 0.496 nan 8.360 nan 0.000 0.449 109 M N -0.461 119.089 119.600 -0.083 0.000 2.159 109 M HA -0.038 4.443 4.480 0.003 0.000 0.263 109 M C 1.833 178.095 176.300 -0.063 0.000 1.063 109 M CA 1.513 56.755 55.300 -0.096 0.000 1.110 109 M CB -0.458 32.050 32.600 -0.154 0.000 1.374 109 M HN 0.082 nan 8.290 nan 0.000 0.411 110 L N 0.164 121.358 121.223 -0.047 0.000 2.027 110 L HA -0.022 4.319 4.340 0.003 0.000 0.206 110 L C 2.460 179.348 176.870 0.030 0.000 1.074 110 L CA 1.832 56.671 54.840 -0.002 0.000 0.745 110 L CB -0.776 41.298 42.059 0.026 0.000 0.898 110 L HN 0.429 nan 8.230 nan 0.000 0.433 111 M N -0.708 118.914 119.600 0.036 0.000 2.073 111 M HA -0.268 4.213 4.480 0.003 0.000 0.258 111 M C 2.157 178.508 176.300 0.086 0.000 1.070 111 M CA 1.819 57.184 55.300 0.108 0.000 1.103 111 M CB -1.017 31.643 32.600 0.101 0.000 1.321 111 M HN 0.338 nan 8.290 nan 0.000 0.405 112 E N -0.873 119.379 120.200 0.087 0.000 2.118 112 E HA -0.162 4.190 4.350 0.003 0.000 0.195 112 E C 1.907 178.584 176.600 0.129 0.000 0.992 112 E CA 1.821 58.302 56.400 0.135 0.000 0.804 112 E CB -0.182 29.604 29.700 0.143 0.000 0.741 112 E HN 0.516 nan 8.360 nan 0.000 0.458 113 T N 0.752 115.380 114.554 0.124 0.000 2.737 113 T HA -0.119 4.233 4.350 0.003 0.000 0.265 113 T C 2.021 176.668 174.700 -0.089 0.000 1.038 113 T CA 1.178 63.324 62.100 0.076 0.000 1.144 113 T CB -0.220 68.697 68.868 0.081 0.000 0.866 113 T HN 0.258 nan 8.240 nan 0.000 0.434 114 A N 0.951 123.712 122.820 -0.097 0.000 1.902 114 A HA -0.174 4.148 4.320 0.003 0.000 0.217 114 A C 2.043 179.340 177.584 -0.478 0.000 1.181 114 A CA 1.975 53.905 52.037 -0.177 0.000 0.623 114 A CB -1.061 17.934 19.000 -0.009 0.000 0.818 114 A HN 0.756 nan 8.150 nan 0.000 0.443 115 H N -2.203 116.315 119.070 -0.920 0.000 2.290 115 H HA -0.217 4.341 4.556 0.003 0.000 0.298 115 H C 1.987 177.029 175.328 -0.477 0.000 1.087 115 H CA 1.865 57.226 56.048 -1.146 0.000 1.291 115 H CB -0.261 29.086 29.762 -0.691 0.000 1.369 115 H HN 0.495 nan 8.280 nan 0.000 0.492 116 F N 1.409 121.058 119.950 -0.502 0.000 2.069 116 F HA -0.231 4.297 4.527 0.003 0.000 0.298 116 F C 2.216 177.774 175.800 -0.403 0.000 1.113 116 F CA 1.578 59.231 58.000 -0.578 0.000 1.214 116 F CB -0.676 37.709 39.000 -1.025 0.000 0.978 116 F HN 0.106 nan 8.300 nan 0.000 0.474 117 L N 0.145 121.043 121.223 -0.542 0.000 2.046 117 L HA -0.229 4.112 4.340 0.003 0.000 0.208 117 L C 2.789 179.488 176.870 -0.284 0.000 1.077 117 L CA 1.592 56.155 54.840 -0.460 0.000 0.747 117 L CB -1.119 40.778 42.059 -0.270 0.000 0.896 117 L HN 0.368 nan 8.230 nan 0.000 0.432 118 S N -0.893 114.680 115.700 -0.212 0.000 2.383 118 S HA -0.181 4.291 4.470 0.003 0.000 0.227 118 S C 1.844 176.395 174.600 -0.081 0.000 1.026 118 S CA 1.268 59.416 58.200 -0.088 0.000 0.981 118 S CB -0.405 62.798 63.200 0.006 0.000 0.818 118 S HN 0.349 nan 8.310 nan 0.000 0.472 119 E N 1.233 121.353 120.200 -0.133 0.000 2.204 119 E HA 0.086 4.437 4.350 0.003 0.000 0.195 119 E C 1.853 178.362 176.600 -0.151 0.000 0.990 119 E CA 1.065 57.399 56.400 -0.110 0.000 0.821 119 E CB -0.735 28.883 29.700 -0.137 0.000 0.750 119 E HN 0.730 nan 8.360 nan 0.000 0.477 120 L N -1.126 119.950 121.223 -0.244 0.000 2.554 120 L HA 0.244 4.586 4.340 0.003 0.000 0.226 120 L C 1.960 178.777 176.870 -0.088 0.000 1.137 120 L CA 0.661 55.385 54.840 -0.194 0.000 0.863 120 L CB 0.048 41.940 42.059 -0.279 0.000 0.985 120 L HN 0.504 nan 8.230 nan 0.000 0.451 121 G N -0.338 108.427 108.800 -0.059 0.000 2.176 121 G HA2 -0.233 3.729 3.960 0.003 0.000 0.232 121 G HA3 -0.233 3.729 3.960 0.003 0.000 0.232 121 G C 0.231 175.142 174.900 0.017 0.000 0.986 121 G CA -0.098 44.997 45.100 -0.009 0.000 0.643 121 G HN 0.060 nan 8.290 nan 0.000 0.522 122 V N 0.947 120.868 119.914 0.010 0.000 2.572 122 V HA 0.358 4.480 4.120 0.003 0.000 0.291 122 V C 1.271 177.386 176.094 0.036 0.000 1.039 122 V CA 0.888 63.217 62.300 0.049 0.000 1.055 122 V CB 1.488 33.358 31.823 0.078 0.000 0.969 122 V HN 0.326 nan 8.190 nan 0.000 0.482 123 K N 2.815 123.255 120.400 0.067 0.000 2.438 123 K HA 0.307 4.629 4.320 0.003 0.000 0.206 123 K C -0.693 175.993 176.600 0.143 0.000 1.081 123 K CA 0.078 56.417 56.287 0.088 0.000 1.053 123 K CB 1.359 33.932 32.500 0.121 0.000 0.908 123 K HN 0.509 nan 8.250 nan 0.000 0.556 124 V N 2.569 122.552 119.914 0.115 0.000 2.376 124 V HA 0.265 4.386 4.120 0.003 0.000 0.287 124 V C -0.781 175.358 176.094 0.075 0.000 1.015 124 V CA -0.975 61.400 62.300 0.125 0.000 0.834 124 V CB 1.431 33.313 31.823 0.099 0.000 1.001 124 V HN 0.059 nan 8.190 nan 0.000 0.428 125 L N 6.612 127.878 121.223 0.071 0.000 2.312 125 L HA 0.713 5.054 4.340 0.003 0.000 0.281 125 L C 0.265 177.166 176.870 0.052 0.000 1.070 125 L CA 0.072 54.938 54.840 0.044 0.000 0.805 125 L CB 1.096 43.181 42.059 0.043 0.000 1.174 125 L HN 0.836 nan 8.230 nan 0.000 0.434 126 R N 2.988 123.513 120.500 0.042 0.000 2.832 126 R HA 0.937 5.279 4.340 0.003 0.000 0.271 126 R C -0.844 175.486 176.300 0.051 0.000 0.996 126 R CA -0.834 55.296 56.100 0.050 0.000 0.977 126 R CB 1.733 32.066 30.300 0.056 0.000 1.168 126 R HN 0.766 nan 8.270 nan 0.000 0.482 127 G N 0.698 109.531 108.800 0.055 0.000 2.618 127 G HA2 0.473 4.435 3.960 0.003 0.000 0.280 127 G HA3 0.473 4.435 3.960 0.003 0.000 0.280 127 G C 0.275 175.212 174.900 0.061 0.000 1.458 127 G CA -0.363 44.773 45.100 0.059 0.000 1.224 127 G HN 0.895 nan 8.290 nan 0.000 0.576 128 G N 1.393 110.235 108.800 0.070 0.000 2.514 128 G HA2 0.268 4.230 3.960 0.003 0.000 0.799 128 G HA3 0.268 4.230 3.960 0.003 0.000 0.799 128 G C 0.702 175.631 174.900 0.049 0.000 1.372 128 G CA 0.826 45.963 45.100 0.062 0.000 0.906 128 G HN 2.092 nan 8.290 nan 0.000 0.525 129 A N -1.774 121.074 122.820 0.046 0.000 2.330 129 A HA 0.597 4.919 4.320 0.003 0.000 0.313 129 A C -0.444 177.189 177.584 0.081 0.000 1.124 129 A CA -0.271 51.797 52.037 0.052 0.000 0.774 129 A CB 0.966 19.976 19.000 0.017 0.000 1.198 129 A HN 1.414 nan 8.150 nan 0.000 0.465 130 Y N 2.241 122.524 120.300 -0.029 0.000 2.865 130 Y HA 0.283 4.834 4.550 0.003 0.000 0.338 130 Y C 0.567 176.447 175.900 -0.034 0.000 1.269 130 Y CA 1.419 59.494 58.100 -0.043 0.000 1.585 130 Y CB 0.135 38.564 38.460 -0.051 0.000 1.224 130 Y HN 0.920 nan 8.280 nan 0.000 0.554 143 G N -0.364 108.451 108.800 0.024 0.000 2.561 143 G HA2 -0.191 3.770 3.960 0.003 0.000 0.289 143 G HA3 -0.191 3.770 3.960 0.003 0.000 0.289 143 G C 0.915 175.885 174.900 0.117 0.000 1.169 143 G CA 1.622 46.808 45.100 0.143 0.000 0.980 143 G HN 2.664 nan 8.290 nan 0.000 0.550 144 E N 0.376 120.588 120.200 0.020 0.000 2.204 144 E HA -0.060 4.292 4.350 0.003 0.000 0.194 144 E C 2.160 178.532 176.600 -0.380 0.000 0.989 144 E CA 1.615 57.862 56.400 -0.254 0.000 0.824 144 E CB -0.109 29.503 29.700 -0.147 0.000 0.756 144 E HN 0.398 nan 8.360 nan 0.000 0.477 145 K N 1.254 121.476 120.400 -0.298 0.000 2.097 145 K HA -0.036 4.286 4.320 0.003 0.000 0.205 145 K C 2.093 178.262 176.600 -0.717 0.000 1.050 145 K CA 1.637 57.625 56.287 -0.497 0.000 0.938 145 K CB -0.885 31.366 32.500 -0.415 0.000 0.718 145 K HN 0.261 nan 8.250 nan 0.000 0.442 146 G N 0.707 109.273 108.800 -0.390 0.000 2.440 146 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 146 G HA3 -0.219 3.743 3.960 0.003 0.000 0.218 146 G C 1.516 176.282 174.900 -0.224 0.000 1.154 146 G CA 0.979 45.953 45.100 -0.210 0.000 0.767 146 G HN 0.304 nan 8.290 nan 0.000 0.552 147 L N 0.175 121.166 121.223 -0.387 0.000 2.083 147 L HA -0.046 4.295 4.340 0.003 0.000 0.209 147 L C 2.790 179.352 176.870 -0.514 0.000 1.083 147 L CA 1.486 55.992 54.840 -0.557 0.000 0.752 147 L CB -0.279 41.133 42.059 -1.078 0.000 0.899 147 L HN 0.304 nan 8.230 nan 0.000 0.433 148 E N -0.134 119.750 120.200 -0.527 0.000 2.072 148 E HA -0.240 4.111 4.350 0.003 0.000 0.191 148 E C 2.092 178.724 176.600 0.054 0.000 0.985 148 E CA 1.589 57.903 56.400 -0.143 0.000 0.801 148 E CB -0.284 29.330 29.700 -0.143 0.000 0.750 148 E HN 0.339 nan 8.360 nan 0.000 0.452 149 Y N 0.095 120.375 120.300 -0.033 0.000 2.165 149 Y HA -0.132 4.419 4.550 0.003 0.000 0.286 149 Y C 2.230 178.140 175.900 0.016 0.000 1.155 149 Y CA 1.041 59.141 58.100 0.000 0.000 1.164 149 Y CB -1.106 37.350 38.460 -0.005 0.000 0.978 149 Y HN 0.166 nan 8.280 nan 0.000 0.513 150 L N 0.190 121.508 121.223 0.158 0.000 2.017 150 L HA -0.179 4.162 4.340 0.003 0.000 0.208 150 L C 2.585 179.521 176.870 0.110 0.000 1.073 150 L CA 1.752 56.656 54.840 0.106 0.000 0.745 150 L CB -0.691 41.400 42.059 0.054 0.000 0.894 150 L HN 0.019 nan 8.230 nan 0.000 0.432 151 R N -0.214 120.364 120.500 0.130 0.000 2.096 151 R HA -0.185 4.156 4.340 0.003 0.000 0.235 151 R C 2.310 178.671 176.300 0.102 0.000 1.127 151 R CA 1.863 58.048 56.100 0.141 0.000 0.968 151 R CB -0.388 30.059 30.300 0.244 0.000 0.861 151 R HN 0.595 nan 8.270 nan 0.000 0.440 152 E N -0.725 119.546 120.200 0.120 0.000 2.072 152 E HA -0.137 4.215 4.350 0.003 0.000 0.190 152 E C 1.735 178.378 176.600 0.073 0.000 0.982 152 E CA 1.002 57.455 56.400 0.088 0.000 0.803 152 E CB -0.143 29.629 29.700 0.119 0.000 0.755 152 E HN 0.420 nan 8.360 nan 0.000 0.453 153 A N 1.419 124.309 122.820 0.116 0.000 1.877 153 A HA -0.134 4.187 4.320 0.003 0.000 0.216 153 A C 2.419 180.113 177.584 0.183 0.000 1.186 153 A CA 1.974 54.112 52.037 0.170 0.000 0.620 153 A CB -0.869 18.224 19.000 0.155 0.000 0.822 153 A HN 0.415 nan 8.150 nan 0.000 0.443 154 A N -0.103 122.783 122.820 0.109 0.000 1.902 154 A HA -0.177 4.145 4.320 0.003 0.000 0.217 154 A C 1.778 179.366 177.584 0.006 0.000 1.181 154 A CA 1.979 54.055 52.037 0.065 0.000 0.623 154 A CB -0.649 18.374 19.000 0.039 0.000 0.818 154 A HN 0.453 nan 8.150 nan 0.000 0.443 155 D N -0.571 119.821 120.400 -0.014 0.000 2.117 155 D HA -0.139 4.503 4.640 0.003 0.000 0.197 155 D C 1.888 178.121 176.300 -0.111 0.000 0.987 155 D CA 1.536 55.498 54.000 -0.063 0.000 0.829 155 D CB -0.233 40.540 40.800 -0.044 0.000 0.961 155 D HN 0.593 nan 8.370 nan 0.000 0.460 156 K N -0.514 119.797 120.400 -0.148 0.000 2.063 156 K HA -0.156 4.166 4.320 0.003 0.000 0.208 156 K C 0.852 177.157 176.600 -0.491 0.000 1.048 156 K CA 1.129 57.192 56.287 -0.374 0.000 0.928 156 K CB -0.047 32.124 32.500 -0.549 0.000 0.713 156 K HN 0.192 nan 8.250 nan 0.000 0.442 157 Y N -0.402 119.862 120.300 -0.060 0.000 2.607 157 Y HA 0.286 4.838 4.550 0.003 0.000 0.266 157 Y C 0.726 176.582 175.900 -0.073 0.000 1.178 157 Y CA 0.007 58.074 58.100 -0.056 0.000 1.226 157 Y CB 1.079 39.523 38.460 -0.028 0.000 1.144 157 Y HN 0.263 nan 8.280 nan 0.000 0.528 158 G N 1.126 109.910 108.800 -0.027 0.000 2.272 158 G HA2 -0.295 3.666 3.960 0.003 0.000 0.280 158 G HA3 -0.295 3.666 3.960 0.003 0.000 0.280 158 G C -0.168 174.627 174.900 -0.176 0.000 1.067 158 G CA 0.180 45.216 45.100 -0.106 0.000 0.902 158 G HN 0.300 nan 8.290 nan 0.000 0.500 159 M N -1.239 118.261 119.600 -0.168 0.000 2.664 159 M HA 0.674 5.155 4.480 0.003 0.000 0.314 159 M C -0.059 176.059 176.300 -0.304 0.000 1.200 159 M CA -1.083 54.111 55.300 -0.177 0.000 0.916 159 M CB 1.531 34.123 32.600 -0.014 0.000 1.717 159 M HN 0.076 nan 8.290 nan 0.000 0.470 160 Y N -0.138 120.174 120.300 0.019 0.000 2.374 160 Y HA 0.577 5.129 4.550 0.003 0.000 0.322 160 Y C -0.030 175.882 175.900 0.020 0.000 1.275 160 Y CA -0.811 57.297 58.100 0.013 0.000 1.307 160 Y CB 1.018 39.478 38.460 0.000 0.000 1.282 160 Y HN 0.268 nan 8.280 nan 0.000 0.509 161 V N 2.715 122.742 119.914 0.188 0.000 2.448 161 V HA 0.448 4.570 4.120 0.003 0.000 0.295 161 V C -0.771 175.377 176.094 0.091 0.000 1.025 161 V CA -0.884 61.484 62.300 0.113 0.000 0.859 161 V CB 1.565 33.444 31.823 0.094 0.000 0.988 161 V HN 0.492 nan 8.190 nan 0.000 0.431 162 V N 4.141 124.097 119.914 0.070 0.000 2.459 162 V HA 0.806 4.928 4.120 0.003 0.000 0.295 162 V C 0.127 176.246 176.094 0.043 0.000 1.029 162 V CA -0.217 62.112 62.300 0.049 0.000 0.874 162 V CB 1.938 33.787 31.823 0.043 0.000 0.985 162 V HN 1.024 nan 8.190 nan 0.000 0.438 163 T N 1.701 116.274 114.554 0.033 0.000 2.894 163 T HA 0.530 4.881 4.350 0.003 0.000 0.309 163 T C -0.969 173.749 174.700 0.031 0.000 1.208 163 T CA -0.677 61.442 62.100 0.033 0.000 1.016 163 T CB 2.059 70.942 68.868 0.025 0.000 1.192 163 T HN 0.779 nan 8.240 nan 0.000 0.491 164 E N 1.673 121.897 120.200 0.040 0.000 2.283 164 E HA 0.601 4.952 4.350 0.003 0.000 0.278 164 E C -0.390 176.249 176.600 0.065 0.000 1.027 164 E CA -0.909 55.512 56.400 0.035 0.000 0.843 164 E CB 1.064 30.773 29.700 0.015 0.000 1.062 164 E HN 0.884 nan 8.360 nan 0.000 0.401 165 A N 5.466 128.319 122.820 0.055 0.000 2.276 165 A HA 0.264 4.585 4.320 0.003 0.000 0.300 165 A C 0.629 178.242 177.584 0.048 0.000 1.235 165 A CA -0.468 51.617 52.037 0.080 0.000 0.867 165 A CB 0.369 19.409 19.000 0.067 0.000 1.137 165 A HN 0.885 nan 8.150 nan 0.000 0.527 166 L N 2.420 123.666 121.223 0.038 0.000 2.270 166 L HA 0.226 4.568 4.340 0.003 0.000 0.210 166 L C 1.327 178.197 176.870 0.000 0.000 1.104 166 L CA 0.972 55.812 54.840 -0.000 0.000 0.804 166 L CB -0.091 41.948 42.059 -0.034 0.000 0.937 166 L HN 0.796 nan 8.230 nan 0.000 0.450 167 G N -1.564 107.247 108.800 0.018 0.000 2.660 167 G HA2 0.253 4.214 3.960 0.003 0.000 0.290 167 G HA3 0.253 4.214 3.960 0.003 0.000 0.290 167 G C -0.221 174.710 174.900 0.052 0.000 1.432 167 G CA -0.451 44.662 45.100 0.022 0.000 0.807 167 G HN -0.039 nan 8.290 nan 0.000 0.485 168 E N -0.073 120.160 120.200 0.055 0.000 2.118 168 E HA -0.162 4.189 4.350 0.003 0.000 0.195 168 E C 1.837 178.493 176.600 0.093 0.000 0.992 168 E CA 1.525 57.973 56.400 0.080 0.000 0.804 168 E CB 0.135 29.878 29.700 0.071 0.000 0.741 168 E HN 0.651 nan 8.360 nan 0.000 0.458 169 D N 0.881 121.325 120.400 0.073 0.000 2.312 169 D HA -0.165 4.476 4.640 0.003 0.000 0.211 169 D C 0.883 177.255 176.300 0.121 0.000 0.964 169 D CA 0.832 54.880 54.000 0.080 0.000 0.877 169 D CB -0.086 40.743 40.800 0.049 0.000 0.924 169 D HN 0.087 nan 8.370 nan 0.000 0.515 170 D N 0.485 120.968 120.400 0.139 0.000 2.305 170 D HA 0.048 4.689 4.640 0.003 0.000 0.206 170 D C 2.362 178.798 176.300 0.226 0.000 0.974 170 D CA -0.018 54.153 54.000 0.285 0.000 0.871 170 D CB 0.018 40.975 40.800 0.261 0.000 0.947 170 D HN 0.264 nan 8.370 nan 0.000 0.516 171 L N 0.993 122.293 121.223 0.129 0.000 2.012 171 L HA -0.147 4.195 4.340 0.003 0.000 0.210 171 L C -0.450 176.364 176.870 -0.092 0.000 1.073 171 L CA 1.579 56.437 54.840 0.030 0.000 0.748 171 L CB -1.409 40.731 42.059 0.136 0.000 0.891 171 L HN 0.039 nan 8.230 nan 0.000 0.431 172 P HA -0.213 nan 4.420 nan 0.000 0.216 172 P C 1.357 178.621 177.300 -0.059 0.000 1.157 172 P CA 1.412 64.532 63.100 0.034 0.000 0.880 172 P CB -0.019 31.748 31.700 0.111 0.000 0.791 173 K N -0.534 119.847 120.400 -0.032 0.000 2.025 173 K HA -0.047 4.274 4.320 0.003 0.000 0.207 173 K C 2.121 178.642 176.600 -0.132 0.000 1.049 173 K CA 0.982 57.224 56.287 -0.074 0.000 0.933 173 K CB -1.364 31.028 32.500 -0.180 0.000 0.714 173 K HN 0.043 nan 8.250 nan 0.000 0.438 174 V N 1.925 121.690 119.914 -0.249 0.000 2.317 174 V HA -0.290 3.831 4.120 0.003 0.000 0.251 174 V C 2.464 178.466 176.094 -0.154 0.000 1.065 174 V CA 2.175 64.352 62.300 -0.205 0.000 1.049 174 V CB -0.856 30.897 31.823 -0.118 0.000 0.651 174 V HN 0.337 nan 8.190 nan 0.000 0.450 175 A N -0.680 121.959 122.820 -0.300 0.000 2.067 175 A HA -0.207 4.115 4.320 0.003 0.000 0.219 175 A C 2.113 179.566 177.584 -0.219 0.000 1.158 175 A CA 1.625 53.419 52.037 -0.405 0.000 0.661 175 A CB -0.412 17.943 19.000 -1.076 0.000 0.801 175 A HN 0.683 nan 8.150 nan 0.000 0.452 176 E N -1.819 118.281 120.200 -0.167 0.000 2.152 176 E HA -0.137 4.215 4.350 0.003 0.000 0.192 176 E C 1.209 177.614 176.600 -0.324 0.000 0.983 176 E CA 1.251 57.505 56.400 -0.243 0.000 0.818 176 E CB -0.162 29.339 29.700 -0.331 0.000 0.758 176 E HN 0.870 nan 8.360 nan 0.000 0.467 177 Y N -0.062 120.160 120.300 -0.130 0.000 2.535 177 Y HA 0.309 4.861 4.550 0.003 0.000 0.266 177 Y C 0.893 176.754 175.900 -0.066 0.000 1.088 177 Y CA -0.167 57.874 58.100 -0.099 0.000 1.285 177 Y CB 0.633 39.015 38.460 -0.130 0.000 1.166 177 Y HN -0.111 nan 8.280 nan 0.000 0.525 178 A N 0.337 123.193 122.820 0.061 0.000 2.310 178 A HA 0.236 4.558 4.320 0.003 0.000 0.299 178 A C 0.377 177.980 177.584 0.031 0.000 1.147 178 A CA -0.367 51.695 52.037 0.041 0.000 0.818 178 A CB 0.388 19.392 19.000 0.008 0.000 1.096 178 A HN 0.298 nan 8.150 nan 0.000 0.495 179 D N 0.831 121.269 120.400 0.063 0.000 2.240 179 D HA 0.106 4.748 4.640 0.003 0.000 0.206 179 D C 0.100 176.412 176.300 0.020 0.000 0.963 179 D CA 1.326 55.364 54.000 0.062 0.000 0.863 179 D CB 0.297 41.185 40.800 0.146 0.000 0.973 179 D HN 0.531 nan 8.370 nan 0.000 0.501 180 I N 1.616 122.199 120.570 0.022 0.000 2.436 180 I HA 0.283 4.455 4.170 0.003 0.000 0.289 180 I C -0.384 175.740 176.117 0.012 0.000 1.010 180 I CA -0.664 60.640 61.300 0.007 0.000 1.098 180 I CB 2.627 40.627 38.000 0.000 0.000 1.266 180 I HN -0.319 nan 8.210 nan 0.000 0.434 181 I N 5.795 126.372 120.570 0.010 0.000 2.304 181 I HA 0.225 4.397 4.170 0.003 0.000 0.291 181 I C 0.114 176.243 176.117 0.020 0.000 1.018 181 I CA -0.264 61.042 61.300 0.011 0.000 1.260 181 I CB 1.198 39.204 38.000 0.010 0.000 1.390 181 I HN 0.608 nan 8.210 nan 0.000 0.475 182 Q N 6.700 126.511 119.800 0.018 0.000 2.243 182 Q HA 0.445 4.786 4.340 0.003 0.000 0.252 182 Q C -1.190 174.817 176.000 0.012 0.000 0.909 182 Q CA -0.694 55.119 55.803 0.016 0.000 0.922 182 Q CB 1.430 30.174 28.738 0.011 0.000 1.215 182 Q HN 0.483 nan 8.270 nan 0.000 0.427 183 I N 3.601 124.175 120.570 0.007 0.000 2.362 183 I HA 0.350 4.522 4.170 0.003 0.000 0.289 183 I C 0.724 176.817 176.117 -0.041 0.000 0.994 183 I CA -0.302 60.992 61.300 -0.010 0.000 1.158 183 I CB 0.599 38.596 38.000 -0.004 0.000 1.315 183 I HN 0.766 nan 8.210 nan 0.000 0.451 184 G N 3.725 112.489 108.800 -0.059 0.000 2.606 184 G HA2 0.359 4.321 3.960 0.003 0.000 0.252 184 G HA3 0.359 4.321 3.960 0.003 0.000 0.252 184 G C 0.967 175.770 174.900 -0.162 0.000 1.206 184 G CA 0.157 45.197 45.100 -0.100 0.000 0.861 184 G HN 0.763 nan 8.290 nan 0.000 0.561 185 A N 0.825 123.479 122.820 -0.278 0.000 1.940 185 A HA -0.119 4.202 4.320 0.003 0.000 0.219 185 A C 2.401 179.746 177.584 -0.399 0.000 1.176 185 A CA 1.633 53.367 52.037 -0.505 0.000 0.631 185 A CB -0.346 18.020 19.000 -1.057 0.000 0.814 185 A HN 0.683 nan 8.150 nan 0.000 0.446 186 R N -0.728 119.660 120.500 -0.186 0.000 2.200 186 R HA -0.095 4.246 4.340 0.003 0.000 0.234 186 R C 0.722 176.980 176.300 -0.070 0.000 1.127 186 R CA 1.518 57.611 56.100 -0.012 0.000 0.989 186 R CB -0.293 30.058 30.300 0.086 0.000 0.869 186 R HN 0.684 nan 8.270 nan 0.000 0.459 187 N N -0.685 117.949 118.700 -0.110 0.000 2.214 187 N HA 0.130 4.872 4.740 0.003 0.000 0.214 187 N C 0.801 176.201 175.510 -0.184 0.000 1.132 187 N CA -0.025 52.949 53.050 -0.127 0.000 0.856 187 N CB 0.876 39.309 38.487 -0.089 0.000 1.020 187 N HN 0.119 nan 8.380 nan 0.000 0.509 188 A N 0.440 123.149 122.820 -0.184 0.000 1.986 188 A HA -0.170 4.151 4.320 0.003 0.000 0.220 188 A C 1.683 179.083 177.584 -0.307 0.000 1.171 188 A CA 1.522 53.457 52.037 -0.169 0.000 0.640 188 A CB 0.011 18.930 19.000 -0.133 0.000 0.811 188 A HN 0.217 nan 8.150 nan 0.000 0.451 189 Q N -0.442 119.105 119.800 -0.421 0.000 2.186 189 Q HA 0.190 4.532 4.340 0.003 0.000 0.241 189 Q C -0.210 175.181 176.000 -1.014 0.000 0.849 189 Q CA -0.193 55.084 55.803 -0.878 0.000 1.053 189 Q CB 0.217 28.702 28.738 -0.421 0.000 1.146 189 Q HN 0.499 nan 8.270 nan 0.000 0.475 190 N N 0.350 118.665 118.700 -0.642 0.000 2.663 190 N HA 0.061 4.803 4.740 0.003 0.000 0.250 190 N C -0.329 174.938 175.510 -0.405 0.000 1.129 190 N CA 0.041 52.855 53.050 -0.392 0.000 0.995 190 N CB 0.030 38.402 38.487 -0.192 0.000 1.324 190 N HN 0.087 nan 8.380 nan 0.000 0.512 191 F N 1.484 121.319 119.950 -0.192 0.000 2.259 191 F HA 0.088 4.616 4.527 0.002 0.000 0.298 191 F C 2.403 178.127 175.800 -0.126 0.000 1.088 191 F CA 0.525 58.300 58.000 -0.376 0.000 1.358 191 F CB -0.076 38.561 39.000 -0.606 0.000 1.040 191 F HN 0.415 nan 8.300 nan 0.000 0.505 192 R N 0.421 120.988 120.500 0.112 0.000 2.081 192 R HA -0.182 4.160 4.340 0.003 0.000 0.235 192 R C 2.212 178.572 176.300 0.101 0.000 1.131 192 R CA 1.352 57.524 56.100 0.119 0.000 0.960 192 R CB -0.581 29.769 30.300 0.084 0.000 0.856 192 R HN 0.296 nan 8.270 nan 0.000 0.436 193 L N 0.960 122.211 121.223 0.048 0.000 2.017 193 L HA -0.125 4.216 4.340 0.003 0.000 0.208 193 L C 1.948 178.868 176.870 0.083 0.000 1.073 193 L CA 1.638 56.509 54.840 0.051 0.000 0.745 193 L CB -0.400 41.662 42.059 0.005 0.000 0.894 193 L HN 0.239 nan 8.230 nan 0.000 0.432 194 L N -1.223 120.040 121.223 0.067 0.000 2.042 194 L HA -0.239 4.103 4.340 0.003 0.000 0.210 194 L C 2.539 179.559 176.870 0.250 0.000 1.076 194 L CA 1.479 56.406 54.840 0.144 0.000 0.749 194 L CB -0.877 41.263 42.059 0.135 0.000 0.893 194 L HN 0.273 nan 8.230 nan 0.000 0.432 195 S N -0.126 115.769 115.700 0.325 0.000 2.351 195 S HA -0.253 4.219 4.470 0.003 0.000 0.220 195 S C 2.473 177.158 174.600 0.142 0.000 1.035 195 S CA 2.048 60.404 58.200 0.261 0.000 1.031 195 S CB -0.372 62.980 63.200 0.253 0.000 0.928 195 S HN 0.514 nan 8.310 nan 0.000 0.433 196 K N 1.214 121.695 120.400 0.136 0.000 2.057 196 K HA 0.186 4.507 4.320 0.003 0.000 0.207 196 K C 2.261 178.976 176.600 0.191 0.000 1.049 196 K CA 1.616 57.972 56.287 0.116 0.000 0.931 196 K CB -1.395 31.187 32.500 0.137 0.000 0.714 196 K HN 0.452 nan 8.250 nan 0.000 0.440 197 A N 0.814 123.759 122.820 0.209 0.000 1.933 197 A HA 0.171 4.492 4.320 0.003 0.000 0.218 197 A C 2.748 180.479 177.584 0.245 0.000 1.175 197 A CA 1.757 53.942 52.037 0.248 0.000 0.628 197 A CB -0.902 18.187 19.000 0.149 0.000 0.814 197 A HN 0.667 nan 8.150 nan 0.000 0.444 198 G N -0.358 108.538 108.800 0.160 0.000 2.650 198 G HA2 -0.005 3.956 3.960 0.003 0.000 0.214 198 G HA3 -0.005 3.956 3.960 0.003 0.000 0.214 198 G C 1.665 176.606 174.900 0.069 0.000 1.136 198 G CA 1.253 46.421 45.100 0.113 0.000 0.789 198 G HN 0.807 nan 8.290 nan 0.000 0.536 199 S N -0.493 115.216 115.700 0.015 0.000 2.515 199 S HA 0.010 4.482 4.470 0.003 0.000 0.231 199 S C 1.682 176.149 174.600 -0.222 0.000 0.987 199 S CA 0.197 58.318 58.200 -0.132 0.000 0.936 199 S CB -0.479 62.587 63.200 -0.223 0.000 0.766 199 S HN 0.399 nan 8.310 nan 0.000 0.528 200 Y N 1.701 122.011 120.300 0.017 0.000 2.529 200 Y HA 0.282 4.833 4.550 0.002 0.000 0.290 200 Y C 1.274 177.177 175.900 0.004 0.000 1.177 200 Y CA -0.209 57.897 58.100 0.010 0.000 1.305 200 Y CB -0.610 37.858 38.460 0.013 0.000 1.047 200 Y HN 0.300 nan 8.280 nan 0.000 0.522 201 N N 0.589 119.349 118.700 0.099 0.000 2.693 201 N HA -0.251 4.491 4.740 0.003 0.000 0.249 201 N C -0.799 174.749 175.510 0.065 0.000 1.119 201 N CA 0.739 53.824 53.050 0.059 0.000 0.717 201 N CB -0.833 37.672 38.487 0.030 0.000 1.071 201 N HN 0.344 nan 8.380 nan 0.000 0.555 202 K N -0.077 120.377 120.400 0.090 0.000 2.123 202 K HA 0.522 4.844 4.320 0.003 0.000 0.248 202 K C -2.390 174.231 176.600 0.035 0.000 0.969 202 K CA -1.980 54.339 56.287 0.052 0.000 0.882 202 K CB 0.833 33.365 32.500 0.052 0.000 1.080 202 K HN -0.051 nan 8.250 nan 0.000 0.441 203 P HA -0.025 nan 4.420 nan 0.000 0.266 203 P C -1.054 176.254 177.300 0.013 0.000 1.195 203 P CA -0.137 62.961 63.100 -0.003 0.000 0.768 203 P CB 0.505 32.186 31.700 -0.032 0.000 0.838 204 V N 4.600 124.525 119.914 0.018 0.000 2.448 204 V HA 0.300 4.421 4.120 0.003 0.000 0.295 204 V C 0.146 176.253 176.094 0.021 0.000 1.025 204 V CA -0.643 61.675 62.300 0.029 0.000 0.859 204 V CB 1.590 33.441 31.823 0.047 0.000 0.988 204 V HN 0.424 nan 8.190 nan 0.000 0.431 205 L N 5.886 127.124 121.223 0.024 0.000 2.259 205 L HA 0.546 4.888 4.340 0.003 0.000 0.288 205 L C -0.781 176.115 176.870 0.044 0.000 1.051 205 L CA -0.580 54.278 54.840 0.029 0.000 0.824 205 L CB 1.025 43.097 42.059 0.022 0.000 1.206 205 L HN 0.609 nan 8.230 nan 0.000 0.429 206 L N 5.937 127.205 121.223 0.074 0.000 2.265 206 L HA 0.380 4.722 4.340 0.003 0.000 0.289 206 L C -0.450 176.545 176.870 0.208 0.000 1.033 206 L CA -0.062 54.852 54.840 0.123 0.000 0.814 206 L CB 0.846 42.983 42.059 0.131 0.000 1.203 206 L HN 0.456 nan 8.230 nan 0.000 0.423 207 K N 4.890 125.333 120.400 0.072 0.000 2.205 207 K HA 0.300 4.622 4.320 0.003 0.000 0.279 207 K C -0.147 176.311 176.600 -0.236 0.000 1.027 207 K CA -0.644 55.607 56.287 -0.061 0.000 0.932 207 K CB 1.046 33.458 32.500 -0.148 0.000 1.032 207 K HN 0.546 nan 8.250 nan 0.000 0.466 208 R N 1.595 121.670 120.500 -0.708 0.000 2.522 208 R HA 0.003 4.345 4.340 0.003 0.000 0.284 208 R C 0.100 176.006 176.300 -0.656 0.000 1.032 208 R CA 0.013 55.398 56.100 -1.191 0.000 1.049 208 R CB 0.305 29.687 30.300 -1.530 0.000 0.956 208 R HN 0.830 nan 8.270 nan 0.000 0.422 209 G N 3.039 111.555 108.800 -0.474 0.000 2.491 209 G HA2 -0.001 3.960 3.960 0.003 0.000 0.238 209 G HA3 -0.001 3.960 3.960 0.003 0.000 0.238 209 G C 0.392 175.076 174.900 -0.360 0.000 1.277 209 G CA -0.617 44.224 45.100 -0.433 0.000 0.851 209 G HN 0.691 nan 8.290 nan 0.000 0.573 210 F N 0.512 120.402 119.950 -0.100 0.000 2.250 210 F HA -0.053 4.476 4.527 0.003 0.000 0.301 210 F C 2.464 178.227 175.800 -0.063 0.000 1.077 210 F CA 1.172 59.124 58.000 -0.081 0.000 1.348 210 F CB -0.112 38.853 39.000 -0.058 0.000 1.040 210 F HN 0.284 nan 8.300 nan 0.000 0.509 211 M N -0.847 118.823 119.600 0.117 0.000 2.496 211 M HA 0.135 4.616 4.480 0.003 0.000 0.330 211 M C -0.447 175.874 176.300 0.035 0.000 1.133 211 M CA 0.042 55.385 55.300 0.072 0.000 0.964 211 M CB -0.294 32.355 32.600 0.082 0.000 1.401 211 M HN -0.062 nan 8.290 nan 0.000 0.520 212 N N 2.496 121.191 118.700 -0.008 0.000 2.470 212 N HA 0.110 4.851 4.740 0.003 0.000 0.268 212 N C 0.384 175.908 175.510 0.024 0.000 1.136 212 N CA -0.071 52.984 53.050 0.008 0.000 0.961 212 N CB 1.085 39.550 38.487 -0.038 0.000 1.067 212 N HN 0.203 nan 8.380 nan 0.000 0.468 213 T N -0.217 114.376 114.554 0.065 0.000 2.795 213 T HA 0.095 4.446 4.350 0.003 0.000 0.314 213 T C 1.662 176.428 174.700 0.110 0.000 1.069 213 T CA -0.446 61.698 62.100 0.074 0.000 1.071 213 T CB 0.615 69.533 68.868 0.084 0.000 0.988 213 T HN 0.326 nan 8.240 nan 0.000 0.543 214 I N 1.408 122.035 120.570 0.096 0.000 2.208 214 I HA -0.164 4.008 4.170 0.003 0.000 0.245 214 I C 3.310 179.491 176.117 0.107 0.000 1.097 214 I CA 2.200 63.577 61.300 0.128 0.000 1.363 214 I CB -1.101 36.932 38.000 0.056 0.000 1.051 214 I HN 0.987 nan 8.210 nan 0.000 0.413 215 E N 1.049 121.294 120.200 0.076 0.000 2.077 215 E HA -0.281 4.070 4.350 0.003 0.000 0.193 215 E C 1.924 178.710 176.600 0.312 0.000 0.989 215 E CA 1.693 58.171 56.400 0.129 0.000 0.800 215 E CB -0.834 29.001 29.700 0.225 0.000 0.746 215 E HN 0.662 nan 8.360 nan 0.000 0.452 216 E N -1.082 119.267 120.200 0.248 0.000 2.110 216 E HA -0.061 4.290 4.350 0.003 0.000 0.193 216 E C 1.949 178.730 176.600 0.301 0.000 0.988 216 E CA 1.022 57.572 56.400 0.251 0.000 0.804 216 E CB -0.241 29.566 29.700 0.178 0.000 0.745 216 E HN 0.531 nan 8.360 nan 0.000 0.458 217 F N 1.467 121.467 119.950 0.083 0.000 2.069 217 F HA -0.158 4.371 4.527 0.002 0.000 0.298 217 F C 1.833 177.687 175.800 0.091 0.000 1.113 217 F CA 1.336 59.365 58.000 0.048 0.000 1.214 217 F CB -0.447 38.555 39.000 0.003 0.000 0.978 217 F HN -0.062 nan 8.300 nan 0.000 0.474 218 L N -0.544 120.715 121.223 0.060 0.000 2.201 218 L HA -0.203 4.139 4.340 0.003 0.000 0.212 218 L C 2.496 179.541 176.870 0.291 0.000 1.105 218 L CA 0.638 55.468 54.840 -0.018 0.000 0.775 218 L CB -0.620 41.327 42.059 -0.188 0.000 0.913 218 L HN 0.205 nan 8.230 nan 0.000 0.440 219 L N -1.117 120.348 121.223 0.404 0.000 2.093 219 L HA -0.181 4.161 4.340 0.003 0.000 0.208 219 L C 2.673 179.712 176.870 0.282 0.000 1.085 219 L CA 0.948 55.971 54.840 0.306 0.000 0.755 219 L CB -0.317 41.886 42.059 0.240 0.000 0.904 219 L HN 0.185 nan 8.230 nan 0.000 0.435 220 S N -0.265 115.605 115.700 0.285 0.000 2.368 220 S HA -0.130 4.341 4.470 0.003 0.000 0.224 220 S C 2.173 176.902 174.600 0.216 0.000 1.029 220 S CA 1.112 59.491 58.200 0.298 0.000 0.988 220 S CB -0.185 63.129 63.200 0.190 0.000 0.838 220 S HN 0.498 nan 8.310 nan 0.000 0.462 221 A N 1.453 124.312 122.820 0.065 0.000 1.902 221 A HA -0.153 4.169 4.320 0.003 0.000 0.217 221 A C 2.008 179.632 177.584 0.067 0.000 1.181 221 A CA 1.950 53.981 52.037 -0.010 0.000 0.623 221 A CB -0.679 18.209 19.000 -0.188 0.000 0.818 221 A HN 0.468 nan 8.150 nan 0.000 0.443 222 E N -1.050 119.220 120.200 0.116 0.000 2.085 222 E HA -0.237 4.115 4.350 0.003 0.000 0.194 222 E C 1.733 178.397 176.600 0.107 0.000 0.994 222 E CA 1.756 58.221 56.400 0.107 0.000 0.801 222 E CB -0.558 29.212 29.700 0.118 0.000 0.743 222 E HN 0.691 nan 8.360 nan 0.000 0.453 223 Y N 0.317 120.655 120.300 0.064 0.000 2.145 223 Y HA -0.178 4.374 4.550 0.002 0.000 0.286 223 Y C 1.939 177.879 175.900 0.068 0.000 1.145 223 Y CA 2.101 60.243 58.100 0.070 0.000 1.148 223 Y CB -0.128 38.441 38.460 0.182 0.000 0.981 223 Y HN 0.068 nan 8.280 nan 0.000 0.507 224 I N -0.007 120.716 120.570 0.255 0.000 2.179 224 I HA -0.329 3.842 4.170 0.003 0.000 0.242 224 I C 2.712 178.838 176.117 0.016 0.000 1.088 224 I CA 1.182 62.566 61.300 0.140 0.000 1.357 224 I CB -0.822 37.260 38.000 0.137 0.000 1.051 224 I HN 0.330 nan 8.210 nan 0.000 0.409 225 A N 0.941 123.768 122.820 0.013 0.000 1.883 225 A HA -0.298 4.023 4.320 0.003 0.000 0.217 225 A C 2.085 179.641 177.584 -0.046 0.000 1.186 225 A CA 2.500 54.532 52.037 -0.009 0.000 0.624 225 A CB -0.917 18.088 19.000 0.008 0.000 0.822 225 A HN 0.470 nan 8.150 nan 0.000 0.444 226 N N 0.242 118.890 118.700 -0.087 0.000 2.289 226 N HA -0.125 4.617 4.740 0.003 0.000 0.184 226 N C 1.718 177.124 175.510 -0.174 0.000 1.016 226 N CA 1.720 54.690 53.050 -0.133 0.000 0.872 226 N CB -0.271 38.112 38.487 -0.174 0.000 0.973 226 N HN 0.511 nan 8.380 nan 0.000 0.433 227 S N -2.036 113.537 115.700 -0.211 0.000 2.562 227 S HA 0.238 4.709 4.470 0.003 0.000 0.221 227 S C 1.365 175.906 174.600 -0.097 0.000 0.975 227 S CA 0.707 58.793 58.200 -0.191 0.000 0.918 227 S CB 0.068 63.142 63.200 -0.210 0.000 0.772 227 S HN 0.455 nan 8.310 nan 0.000 0.531 228 G N 0.784 109.541 108.800 -0.071 0.000 2.229 228 G HA2 -0.174 3.787 3.960 0.003 0.000 0.189 228 G HA3 -0.174 3.787 3.960 0.003 0.000 0.189 228 G C -0.260 174.627 174.900 -0.022 0.000 1.000 228 G CA -0.135 44.939 45.100 -0.044 0.000 0.663 228 G HN 0.552 nan 8.290 nan 0.000 0.493 229 N N 1.214 119.906 118.700 -0.012 0.000 2.476 229 N HA 0.487 5.228 4.740 0.003 0.000 0.257 229 N C 1.184 176.698 175.510 0.006 0.000 0.970 229 N CA 0.454 53.507 53.050 0.005 0.000 0.938 229 N CB 1.421 39.921 38.487 0.022 0.000 1.144 229 N HN 0.270 nan 8.380 nan 0.000 0.500 230 T N -0.367 114.191 114.554 0.007 0.000 3.105 230 T HA 0.204 4.555 4.350 0.003 0.000 0.253 230 T C 0.362 175.064 174.700 0.003 0.000 1.047 230 T CA 0.082 62.188 62.100 0.009 0.000 0.944 230 T CB -0.151 68.730 68.868 0.022 0.000 1.016 230 T HN 0.315 nan 8.240 nan 0.000 0.544 231 K N 1.999 122.399 120.400 0.001 0.000 2.480 231 K HA 0.395 4.716 4.320 0.003 0.000 0.241 231 K C -0.711 175.880 176.600 -0.015 0.000 1.261 231 K CA -0.069 56.212 56.287 -0.009 0.000 1.193 231 K CB -0.355 32.141 32.500 -0.008 0.000 1.598 231 K HN 0.477 nan 8.250 nan 0.000 0.278 232 I N 2.455 123.007 120.570 -0.030 0.000 2.354 232 I HA 0.312 4.484 4.170 0.003 0.000 0.292 232 I C -0.119 175.966 176.117 -0.053 0.000 0.989 232 I CA -0.799 60.477 61.300 -0.039 0.000 1.188 232 I CB 1.333 39.297 38.000 -0.060 0.000 1.342 232 I HN 0.186 nan 8.210 nan 0.000 0.457 233 I N 7.073 127.625 120.570 -0.030 0.000 2.362 233 I HA 0.366 4.537 4.170 0.003 0.000 0.289 233 I C -0.280 175.846 176.117 0.014 0.000 0.994 233 I CA -0.483 60.807 61.300 -0.017 0.000 1.158 233 I CB 1.113 39.108 38.000 -0.008 0.000 1.315 233 I HN 0.330 nan 8.210 nan 0.000 0.451 234 L N 5.565 126.801 121.223 0.022 0.000 2.379 234 L HA 0.536 4.878 4.340 0.003 0.000 0.269 234 L C -0.333 176.662 176.870 0.208 0.000 1.084 234 L CA -0.534 54.374 54.840 0.113 0.000 0.802 234 L CB 1.680 43.728 42.059 -0.018 0.000 1.175 234 L HN 0.625 nan 8.230 nan 0.000 0.448 235 C N 2.151 121.646 119.300 0.325 0.000 2.505 235 C HA 0.385 4.847 4.460 0.003 0.000 0.342 235 C C -0.288 174.733 174.990 0.052 0.000 1.121 235 C CA -0.652 58.459 59.018 0.155 0.000 1.306 235 C CB 1.036 28.823 27.740 0.077 0.000 1.897 235 C HN 0.862 nan 8.230 nan 0.000 0.446 236 E N 3.700 123.922 120.200 0.037 0.000 2.259 236 E HA 0.493 4.845 4.350 0.003 0.000 0.281 236 E C 0.557 177.127 176.600 -0.050 0.000 1.037 236 E CA 0.101 56.465 56.400 -0.059 0.000 0.854 236 E CB 0.520 30.223 29.700 0.005 0.000 1.051 236 E HN 0.712 nan 8.360 nan 0.000 0.409 237 R N 2.973 123.413 120.500 -0.099 0.000 2.590 237 R HA 0.483 4.824 4.340 0.003 0.000 0.410 237 R C 0.101 176.401 176.300 0.001 0.000 1.010 237 R CA -0.180 55.901 56.100 -0.032 0.000 1.155 237 R CB 0.159 30.425 30.300 -0.057 0.000 1.455 237 R HN 0.642 nan 8.270 nan 0.000 0.567 238 G N 1.050 109.836 108.800 -0.024 0.000 2.675 238 G HA2 -0.008 3.954 3.960 0.003 0.000 0.686 238 G HA3 -0.008 3.954 3.960 0.003 0.000 0.686 238 G C -0.503 174.413 174.900 0.027 0.000 1.215 238 G CA -0.449 44.658 45.100 0.011 0.000 0.777 238 G HN 0.473 nan 8.290 nan 0.000 0.638 239 I N -2.327 118.256 120.570 0.022 0.000 3.067 239 I HA 1.007 5.178 4.170 0.003 0.000 0.312 239 I C 0.557 176.700 176.117 0.043 0.000 1.073 239 I CA -1.133 60.194 61.300 0.045 0.000 1.016 239 I CB 1.781 39.782 38.000 0.002 0.000 1.227 239 I HN 1.143 nan 8.210 nan 0.000 0.456 240 R N 1.532 122.069 120.500 0.061 0.000 2.316 240 R HA 0.643 4.984 4.340 0.003 0.000 0.314 240 R C -0.015 176.275 176.300 -0.017 0.000 1.069 240 R CA 0.248 56.355 56.100 0.013 0.000 0.959 240 R CB -0.351 29.964 30.300 0.024 0.000 0.987 240 R HN 0.926 nan 8.270 nan 0.000 0.446 241 T N -1.981 112.531 114.554 -0.069 0.000 2.696 241 T HA 0.529 4.881 4.350 0.003 0.000 0.291 241 T C 0.844 175.481 174.700 -0.104 0.000 1.095 241 T CA 0.115 62.143 62.100 -0.120 0.000 1.026 241 T CB 0.826 69.504 68.868 -0.317 0.000 1.390 241 T HN 0.976 nan 8.240 nan 0.000 0.513 242 F N -0.458 119.494 119.950 0.002 0.000 2.661 242 F HA 0.414 4.942 4.527 0.002 0.000 0.298 242 F C 0.676 176.474 175.800 -0.003 0.000 1.137 242 F CA -0.458 57.541 58.000 -0.001 0.000 1.454 242 F CB -0.741 38.259 39.000 0.000 0.000 1.103 242 F HN 0.548 nan 8.300 nan 0.000 0.577 243 E N 1.423 121.329 120.200 -0.490 0.000 2.373 243 E HA 0.152 4.504 4.350 0.003 0.000 0.267 243 E C 0.701 177.255 176.600 -0.077 0.000 1.032 243 E CA 0.003 56.245 56.400 -0.264 0.000 0.889 243 E CB 1.228 30.709 29.700 -0.365 0.000 0.984 243 E HN 0.101 nan 8.360 nan 0.000 0.425 244 K N 2.509 122.905 120.400 -0.007 0.000 2.370 244 K HA 0.291 4.612 4.320 0.003 0.000 0.194 244 K C 1.391 177.985 176.600 -0.009 0.000 1.070 244 K CA 0.586 56.874 56.287 0.002 0.000 0.998 244 K CB 0.477 32.995 32.500 0.030 0.000 0.911 244 K HN 0.558 nan 8.250 nan 0.000 0.533 245 A N 1.645 124.457 122.820 -0.012 0.000 2.208 245 A HA 0.091 4.412 4.320 0.003 0.000 0.209 245 A C 1.159 178.732 177.584 -0.019 0.000 1.161 245 A CA 1.063 53.093 52.037 -0.010 0.000 0.782 245 A CB -0.329 18.669 19.000 -0.004 0.000 0.816 245 A HN 0.507 nan 8.150 nan 0.000 0.477 246 T N -5.186 109.350 114.554 -0.031 0.000 2.907 246 T HA 0.414 4.765 4.350 0.003 0.000 0.292 246 T C 0.533 175.214 174.700 -0.032 0.000 1.043 246 T CA -0.107 61.976 62.100 -0.029 0.000 1.003 246 T CB 1.867 70.714 68.868 -0.035 0.000 1.084 246 T HN 0.031 nan 8.240 nan 0.000 0.483 247 R N 1.458 121.947 120.500 -0.019 0.000 2.073 247 R HA 0.073 4.414 4.340 0.003 0.000 0.234 247 R C 0.616 176.900 176.300 -0.027 0.000 1.134 247 R CA 1.418 57.505 56.100 -0.022 0.000 0.952 247 R CB -1.387 28.913 30.300 -0.000 0.000 0.850 247 R HN 0.854 nan 8.270 nan 0.000 0.433 248 N N -1.693 117.004 118.700 -0.004 0.000 2.509 248 N HA 0.279 5.020 4.740 0.003 0.000 0.280 248 N C -1.351 174.147 175.510 -0.020 0.000 1.306 248 N CA -0.491 52.560 53.050 0.003 0.000 0.782 248 N CB 2.070 40.602 38.487 0.076 0.000 1.493 248 N HN 0.094 nan 8.380 nan 0.000 0.498 249 T N 1.469 116.001 114.554 -0.036 0.000 2.781 249 T HA 0.198 4.550 4.350 0.003 0.000 0.305 249 T C 0.294 174.979 174.700 -0.025 0.000 1.001 249 T CA -0.446 61.622 62.100 -0.054 0.000 0.950 249 T CB 0.069 68.875 68.868 -0.104 0.000 0.955 249 T HN 0.229 nan 8.240 nan 0.000 0.471 250 L N 4.067 125.283 121.223 -0.013 0.000 2.584 250 L HA 0.115 4.457 4.340 0.003 0.000 0.272 250 L C 0.327 177.190 176.870 -0.011 0.000 1.195 250 L CA 0.211 55.049 54.840 -0.003 0.000 0.920 250 L CB 0.135 42.199 42.059 0.008 0.000 1.173 250 L HN 0.471 nan 8.230 nan 0.000 0.489 251 D N 4.569 124.961 120.400 -0.012 0.000 2.524 251 D HA 0.034 4.675 4.640 0.003 0.000 0.222 251 D C 1.133 177.434 176.300 0.002 0.000 1.142 251 D CA -0.185 53.809 54.000 -0.009 0.000 0.973 251 D CB 0.210 41.001 40.800 -0.014 0.000 1.025 251 D HN 0.566 nan 8.370 nan 0.000 0.519 252 I N 1.867 122.440 120.570 0.005 0.000 2.361 252 I HA -0.209 3.962 4.170 0.003 0.000 0.251 252 I C 1.914 178.038 176.117 0.012 0.000 1.133 252 I CA 1.219 62.526 61.300 0.011 0.000 1.413 252 I CB -0.011 37.994 38.000 0.009 0.000 1.073 252 I HN 0.224 nan 8.210 nan 0.000 0.424 253 S N 0.499 116.205 115.700 0.010 0.000 2.419 253 S HA -0.130 4.342 4.470 0.003 0.000 0.233 253 S C 2.199 176.809 174.600 0.017 0.000 1.016 253 S CA 0.965 59.172 58.200 0.011 0.000 0.974 253 S CB -0.514 62.692 63.200 0.010 0.000 0.786 253 S HN 0.651 nan 8.310 nan 0.000 0.492 254 A N 1.140 123.974 122.820 0.023 0.000 1.940 254 A HA -0.071 4.251 4.320 0.003 0.000 0.219 254 A C 2.270 179.882 177.584 0.047 0.000 1.176 254 A CA 1.483 53.544 52.037 0.040 0.000 0.631 254 A CB -0.831 18.198 19.000 0.048 0.000 0.814 254 A HN 0.357 nan 8.150 nan 0.000 0.446 255 V N 1.110 121.046 119.914 0.037 0.000 2.220 255 V HA -0.178 3.944 4.120 0.003 0.000 0.246 255 V C 0.015 176.118 176.094 0.014 0.000 1.049 255 V CA 2.506 64.824 62.300 0.030 0.000 1.003 255 V CB -1.649 30.184 31.823 0.016 0.000 0.634 255 V HN 0.458 nan 8.190 nan 0.000 0.444 256 P HA -0.121 nan 4.420 nan 0.000 0.218 256 P C 1.867 179.170 177.300 0.006 0.000 1.149 256 P CA 1.578 64.679 63.100 0.002 0.000 0.817 256 P CB -0.029 31.670 31.700 -0.000 0.000 0.785 257 I N -0.475 120.100 120.570 0.008 0.000 2.179 257 I HA -0.227 3.944 4.170 0.003 0.000 0.242 257 I C 2.614 178.727 176.117 -0.007 0.000 1.088 257 I CA 1.496 62.796 61.300 -0.000 0.000 1.357 257 I CB -0.551 37.450 38.000 0.002 0.000 1.051 257 I HN -0.165 nan 8.210 nan 0.000 0.409 258 I N 0.161 120.734 120.570 0.005 0.000 2.315 258 I HA -0.245 3.926 4.170 0.003 0.000 0.248 258 I C 2.671 178.790 176.117 0.004 0.000 1.117 258 I CA 1.172 62.467 61.300 -0.008 0.000 1.404 258 I CB -0.360 37.654 38.000 0.022 0.000 1.071 258 I HN 0.127 nan 8.210 nan 0.000 0.419 259 R N 0.628 121.147 120.500 0.031 0.000 2.152 259 R HA -0.196 4.145 4.340 0.003 0.000 0.232 259 R C 2.261 178.590 176.300 0.049 0.000 1.117 259 R CA 1.215 57.353 56.100 0.064 0.000 0.981 259 R CB -0.127 30.205 30.300 0.054 0.000 0.870 259 R HN 0.298 nan 8.270 nan 0.000 0.451 260 K N 0.514 120.928 120.400 0.022 0.000 2.076 260 K HA -0.118 4.204 4.320 0.003 0.000 0.204 260 K C 2.218 178.824 176.600 0.009 0.000 1.051 260 K CA 1.632 57.929 56.287 0.017 0.000 0.949 260 K CB 0.153 32.657 32.500 0.005 0.000 0.726 260 K HN 0.156 nan 8.250 nan 0.000 0.443 261 E N 0.215 120.405 120.200 -0.016 0.000 2.250 261 E HA 0.020 4.372 4.350 0.003 0.000 0.192 261 E C 0.743 177.324 176.600 -0.031 0.000 0.986 261 E CA 0.761 57.138 56.400 -0.039 0.000 0.849 261 E CB 0.303 29.942 29.700 -0.100 0.000 0.797 261 E HN 0.278 nan 8.360 nan 0.000 0.482 262 S N -1.266 114.410 115.700 -0.040 0.000 2.568 262 S HA 0.444 4.916 4.470 0.003 0.000 0.293 262 S C 0.442 175.015 174.600 -0.045 0.000 1.089 262 S CA 0.051 58.196 58.200 -0.092 0.000 0.945 262 S CB 1.087 64.174 63.200 -0.188 0.000 1.077 262 S HN 0.604 nan 8.310 nan 0.000 0.485 263 H N 2.647 121.713 119.070 -0.008 0.000 2.539 263 H HA 0.474 5.031 4.556 0.002 0.000 0.269 263 H C 0.142 175.444 175.328 -0.044 0.000 0.980 263 H CA -0.290 55.762 56.048 0.006 0.000 1.152 263 H CB -0.302 29.485 29.762 0.042 0.000 1.407 263 H HN 0.263 nan 8.280 nan 0.000 0.564 264 L N 3.028 124.052 121.223 -0.331 0.000 2.397 264 L HA 0.272 4.614 4.340 0.003 0.000 0.271 264 L C -1.904 174.908 176.870 -0.098 0.000 1.148 264 L CA -2.305 52.398 54.840 -0.228 0.000 0.825 264 L CB 0.681 42.564 42.059 -0.293 0.000 1.117 264 L HN 0.154 nan 8.230 nan 0.000 0.456 265 P HA 0.103 nan 4.420 nan 0.000 0.269 265 P C -0.857 176.519 177.300 0.128 0.000 1.209 265 P CA -0.096 62.946 63.100 -0.096 0.000 0.776 265 P CB 1.310 32.906 31.700 -0.173 0.000 0.876 266 I N 2.780 123.581 120.570 0.385 0.000 2.468 266 I HA 0.286 4.458 4.170 0.003 0.000 0.285 266 I C -1.016 175.204 176.117 0.171 0.000 1.039 266 I CA -0.982 60.447 61.300 0.216 0.000 1.074 266 I CB 0.870 38.969 38.000 0.167 0.000 1.228 266 I HN 0.159 nan 8.210 nan 0.000 0.436 267 L N 6.673 127.965 121.223 0.116 0.000 2.387 267 L HA 0.708 5.049 4.340 0.003 0.000 0.266 267 L C -0.551 176.360 176.870 0.069 0.000 1.059 267 L CA -1.246 53.633 54.840 0.064 0.000 0.801 267 L CB 1.583 43.660 42.059 0.031 0.000 1.223 267 L HN 0.231 nan 8.230 nan 0.000 0.456 268 V N -0.092 119.858 119.914 0.060 0.000 2.513 268 V HA 0.230 4.351 4.120 0.003 0.000 0.299 268 V C -0.726 175.412 176.094 0.072 0.000 1.035 268 V CA -0.484 61.858 62.300 0.069 0.000 0.889 268 V CB 1.927 33.803 31.823 0.087 0.000 0.988 268 V HN 0.649 nan 8.190 nan 0.000 0.440 269 D N 6.378 126.823 120.400 0.075 0.000 2.467 269 D HA 0.324 4.965 4.640 0.003 0.000 0.220 269 D C -1.571 174.788 176.300 0.099 0.000 1.103 269 D CA -2.040 52.024 54.000 0.107 0.000 0.886 269 D CB 1.916 42.796 40.800 0.133 0.000 1.025 269 D HN 0.250 nan 8.370 nan 0.000 0.514 270 P HA 0.012 nan 4.420 nan 0.000 0.240 270 P C 0.879 178.202 177.300 0.039 0.000 1.190 270 P CA 0.209 63.350 63.100 0.069 0.000 0.781 270 P CB 0.683 32.432 31.700 0.082 0.000 0.931 271 S N -0.122 115.586 115.700 0.015 0.000 2.356 271 S HA -0.055 4.417 4.470 0.003 0.000 0.219 271 S C 1.666 176.157 174.600 -0.182 0.000 1.036 271 S CA 0.999 59.129 58.200 -0.117 0.000 0.965 271 S CB -0.946 62.111 63.200 -0.238 0.000 0.864 271 S HN 0.370 nan 8.310 nan 0.000 0.471 272 H N 1.309 120.411 119.070 0.052 0.000 2.544 272 H HA 0.179 4.736 4.556 0.002 0.000 0.269 272 H C 2.421 177.782 175.328 0.055 0.000 0.970 272 H CA 0.910 56.991 56.048 0.055 0.000 1.219 272 H CB 0.022 29.823 29.762 0.065 0.000 1.421 272 H HN 0.382 nan 8.280 nan 0.000 0.555 273 S N -0.218 115.564 115.700 0.136 0.000 2.336 273 S HA -0.124 4.348 4.470 0.003 0.000 0.214 273 S C 2.527 177.158 174.600 0.052 0.000 1.032 273 S CA 0.918 59.171 58.200 0.088 0.000 1.001 273 S CB -1.085 62.149 63.200 0.057 0.000 0.953 273 S HN 0.445 nan 8.310 nan 0.000 0.430 274 G N 1.043 109.860 108.800 0.029 0.000 2.422 274 G HA2 0.265 4.226 3.960 0.003 0.000 0.218 274 G HA3 0.265 4.226 3.960 0.003 0.000 0.218 274 G C 1.287 176.189 174.900 0.004 0.000 1.146 274 G CA 0.645 45.751 45.100 0.010 0.000 0.769 274 G HN 1.646 nan 8.290 nan 0.000 0.547 275 G N -0.789 108.012 108.800 0.001 0.000 2.179 275 G HA2 -0.281 3.681 3.960 0.003 0.000 0.257 275 G HA3 -0.281 3.681 3.960 0.003 0.000 0.257 275 G C 0.271 175.160 174.900 -0.019 0.000 1.010 275 G CA 0.512 45.606 45.100 -0.009 0.000 0.736 275 G HN 0.771 nan 8.290 nan 0.000 0.513 276 R N -1.211 119.278 120.500 -0.019 0.000 2.538 276 R HA 0.516 4.857 4.340 0.003 0.000 0.292 276 R C 1.168 177.461 176.300 -0.012 0.000 1.008 276 R CA -0.655 55.436 56.100 -0.015 0.000 0.896 276 R CB 1.167 31.462 30.300 -0.009 0.000 1.187 276 R HN 0.125 nan 8.270 nan 0.000 0.440 277 R N 1.644 122.137 120.500 -0.011 0.000 2.117 277 R HA -0.200 4.142 4.340 0.003 0.000 0.243 277 R C 0.778 177.085 176.300 0.011 0.000 1.143 277 R CA 2.525 58.626 56.100 0.002 0.000 0.968 277 R CB 0.036 30.337 30.300 0.001 0.000 0.863 277 R HN 0.704 nan 8.270 nan 0.000 0.444 278 D N -0.305 120.099 120.400 0.006 0.000 2.371 278 D HA -0.127 4.514 4.640 0.003 0.000 0.221 278 D C 1.630 177.935 176.300 0.009 0.000 0.986 278 D CA 0.710 54.715 54.000 0.008 0.000 0.899 278 D CB -0.103 40.699 40.800 0.003 0.000 0.902 278 D HN 0.386 nan 8.370 nan 0.000 0.530 279 L N -0.118 121.110 121.223 0.008 0.000 2.590 279 L HA 0.131 4.472 4.340 0.003 0.000 0.227 279 L C 2.095 178.976 176.870 0.018 0.000 1.099 279 L CA -0.072 54.774 54.840 0.010 0.000 0.872 279 L CB 0.282 42.344 42.059 0.005 0.000 1.088 279 L HN -0.088 nan 8.230 nan 0.000 0.479 280 V N 0.726 120.655 119.914 0.025 0.000 2.287 280 V HA -0.312 3.810 4.120 0.003 0.000 0.248 280 V C 2.308 178.430 176.094 0.045 0.000 1.053 280 V CA 2.040 64.364 62.300 0.041 0.000 1.027 280 V CB -0.225 31.632 31.823 0.056 0.000 0.646 280 V HN 0.324 nan 8.190 nan 0.000 0.447 281 I N -0.319 120.272 120.570 0.035 0.000 2.233 281 I HA -0.109 4.063 4.170 0.003 0.000 0.243 281 I C -0.163 175.961 176.117 0.012 0.000 1.093 281 I CA 1.371 62.684 61.300 0.022 0.000 1.380 281 I CB -1.351 36.656 38.000 0.011 0.000 1.067 281 I HN 0.355 nan 8.210 nan 0.000 0.413 282 P HA -0.161 nan 4.420 nan 0.000 0.215 282 P C 1.946 179.251 177.300 0.009 0.000 1.153 282 P CA 1.477 64.579 63.100 0.003 0.000 0.853 282 P CB 0.009 31.711 31.700 0.003 0.000 0.788 283 L N -1.188 120.047 121.223 0.020 0.000 2.083 283 L HA -0.152 4.189 4.340 0.003 0.000 0.209 283 L C 2.349 179.247 176.870 0.046 0.000 1.083 283 L CA 1.460 56.317 54.840 0.030 0.000 0.752 283 L CB -0.985 41.094 42.059 0.034 0.000 0.899 283 L HN 0.008 nan 8.230 nan 0.000 0.433 284 S N -0.371 115.363 115.700 0.057 0.000 2.368 284 S HA -0.150 4.322 4.470 0.003 0.000 0.225 284 S C 2.025 176.645 174.600 0.034 0.000 1.030 284 S CA 1.078 59.331 58.200 0.089 0.000 0.999 284 S CB -0.199 63.059 63.200 0.098 0.000 0.844 284 S HN 0.371 nan 8.310 nan 0.000 0.459 285 R N 1.214 121.707 120.500 -0.012 0.000 2.091 285 R HA -0.060 4.282 4.340 0.003 0.000 0.238 285 R C 2.609 178.881 176.300 -0.047 0.000 1.136 285 R CA 1.353 57.419 56.100 -0.056 0.000 0.959 285 R CB -0.591 29.681 30.300 -0.046 0.000 0.856 285 R HN 0.422 nan 8.270 nan 0.000 0.437 286 A N 1.270 124.081 122.820 -0.014 0.000 1.933 286 A HA -0.123 4.199 4.320 0.003 0.000 0.218 286 A C 2.373 179.961 177.584 0.006 0.000 1.175 286 A CA 1.710 53.743 52.037 -0.007 0.000 0.628 286 A CB -0.557 18.446 19.000 0.005 0.000 0.814 286 A HN 0.414 nan 8.150 nan 0.000 0.444 287 A N -0.176 122.669 122.820 0.042 0.000 1.858 287 A HA -0.092 4.229 4.320 0.003 0.000 0.216 287 A C 2.215 179.858 177.584 0.099 0.000 1.190 287 A CA 1.500 53.597 52.037 0.100 0.000 0.617 287 A CB -0.641 18.471 19.000 0.185 0.000 0.827 287 A HN 0.586 nan 8.150 nan 0.000 0.443 288 I N -0.607 119.957 120.570 -0.009 0.000 2.226 288 I HA -0.233 3.938 4.170 0.003 0.000 0.245 288 I C 2.695 178.726 176.117 -0.142 0.000 1.100 288 I CA 1.343 62.495 61.300 -0.247 0.000 1.374 288 I CB -0.187 37.278 38.000 -0.891 0.000 1.057 288 I HN 0.346 nan 8.210 nan 0.000 0.413 289 A N -0.203 122.550 122.820 -0.113 0.000 1.902 289 A HA -0.209 4.112 4.320 0.003 0.000 0.217 289 A C 2.406 179.962 177.584 -0.046 0.000 1.181 289 A CA 1.910 53.901 52.037 -0.078 0.000 0.623 289 A CB -1.194 17.768 19.000 -0.064 0.000 0.818 289 A HN 0.377 nan 8.150 nan 0.000 0.443 290 V N -0.871 119.027 119.914 -0.027 0.000 2.759 290 V HA 0.204 4.325 4.120 0.003 0.000 0.256 290 V C 1.498 177.577 176.094 -0.026 0.000 1.080 290 V CA 2.112 64.401 62.300 -0.018 0.000 1.101 290 V CB -0.066 31.755 31.823 -0.004 0.000 0.698 290 V HN 1.348 nan 8.190 nan 0.000 0.477 291 G N -1.231 107.551 108.800 -0.030 0.000 2.151 291 G HA2 0.014 3.976 3.960 0.003 0.000 0.140 291 G HA3 0.014 3.976 3.960 0.003 0.000 0.140 291 G C 0.152 174.976 174.900 -0.128 0.000 1.020 291 G CA 0.036 45.098 45.100 -0.064 0.000 0.688 291 G HN 1.179 nan 8.290 nan 0.000 0.500 292 A N 0.086 122.896 122.820 -0.017 0.000 2.466 292 A HA 0.527 4.849 4.320 0.003 0.000 0.238 292 A C 1.102 178.679 177.584 -0.011 0.000 1.074 292 A CA 0.432 52.461 52.037 -0.014 0.000 0.774 292 A CB 0.086 19.167 19.000 0.135 0.000 1.015 292 A HN 0.461 nan 8.150 nan 0.000 0.498 293 H N 0.798 119.938 119.070 0.115 0.000 2.547 293 H HA 0.275 4.833 4.556 0.002 0.000 0.266 293 H C 1.071 176.309 175.328 -0.150 0.000 0.988 293 H CA 1.058 57.152 56.048 0.076 0.000 1.147 293 H CB 0.133 29.927 29.762 0.054 0.000 1.365 293 H HN 0.927 nan 8.280 nan 0.000 0.589 294 G N 0.499 109.135 108.800 -0.274 0.000 2.317 294 G HA2 0.347 4.309 3.960 0.003 0.000 0.293 294 G HA3 0.347 4.309 3.960 0.003 0.000 0.293 294 G C -1.552 173.072 174.900 -0.459 0.000 1.287 294 G CA -0.471 44.094 45.100 -0.891 0.000 0.850 294 G HN 0.169 nan 8.290 nan 0.000 0.515 295 I N -2.325 118.017 120.570 -0.380 0.000 2.802 295 I HA 0.772 4.944 4.170 0.003 0.000 0.298 295 I C -1.119 174.997 176.117 -0.002 0.000 1.176 295 I CA -1.445 59.820 61.300 -0.059 0.000 1.025 295 I CB 2.441 40.502 38.000 0.103 0.000 1.243 295 I HN 0.438 nan 8.210 nan 0.000 0.424 296 I N 5.101 125.706 120.570 0.060 0.000 2.355 296 I HA 0.493 4.664 4.170 0.003 0.000 0.288 296 I C -0.706 175.492 176.117 0.134 0.000 0.999 296 I CA -0.929 60.425 61.300 0.090 0.000 1.163 296 I CB 1.805 39.858 38.000 0.089 0.000 1.316 296 I HN 0.298 nan 8.210 nan 0.000 0.454 297 V N 5.471 125.477 119.914 0.154 0.000 2.487 297 V HA 0.281 4.403 4.120 0.003 0.000 0.298 297 V C 0.046 176.216 176.094 0.126 0.000 1.028 297 V CA -0.777 61.629 62.300 0.176 0.000 0.860 297 V CB 1.880 33.897 31.823 0.323 0.000 0.991 297 V HN 0.718 nan 8.190 nan 0.000 0.427 298 E N 3.098 123.350 120.200 0.086 0.000 2.259 298 E HA 0.501 4.852 4.350 0.003 0.000 0.281 298 E C -1.280 175.364 176.600 0.073 0.000 1.037 298 E CA -0.091 56.348 56.400 0.065 0.000 0.854 298 E CB 1.609 31.305 29.700 -0.006 0.000 1.051 298 E HN 0.531 nan 8.360 nan 0.000 0.409 299 V N 5.924 125.870 119.914 0.054 0.000 2.808 299 V HA 0.403 4.524 4.120 0.003 0.000 0.308 299 V C -1.719 174.465 176.094 0.149 0.000 1.099 299 V CA -0.549 61.795 62.300 0.074 0.000 0.920 299 V CB 1.995 33.743 31.823 -0.125 0.000 1.014 299 V HN 0.833 nan 8.190 nan 0.000 0.425 300 H N 7.102 126.210 119.070 0.063 0.000 2.974 300 H HA 0.530 5.088 4.556 0.003 0.000 0.366 300 H C -2.582 172.634 175.328 -0.187 0.000 1.155 300 H CA -1.459 54.589 56.048 -0.001 0.000 1.186 300 H CB 3.294 33.037 29.762 -0.031 0.000 1.799 300 H HN 0.416 nan 8.280 nan 0.000 0.541 301 P HA -0.034 nan 4.420 nan 0.000 0.221 301 P C -0.428 176.671 177.300 -0.335 0.000 1.150 301 P CA 1.034 63.599 63.100 -0.891 0.000 0.800 301 P CB 0.773 31.966 31.700 -0.845 0.000 0.787 302 E N -0.694 119.622 120.200 0.193 0.000 3.386 302 E HA 0.189 4.541 4.350 0.003 0.000 0.236 302 E C -2.234 174.259 176.600 -0.179 0.000 1.227 302 E CA -1.737 54.666 56.400 0.005 0.000 0.970 302 E CB 1.113 30.811 29.700 -0.004 0.000 1.343 302 E HN 0.122 nan 8.360 nan 0.000 0.397 303 P HA -0.176 nan 4.420 nan 0.000 0.221 303 P C 1.036 178.196 177.300 -0.235 0.000 1.145 303 P CA 0.937 63.875 63.100 -0.270 0.000 0.795 303 P CB 0.387 32.023 31.700 -0.106 0.000 0.775 304 E N -0.124 119.977 120.200 -0.165 0.000 2.358 304 E HA -0.102 4.249 4.350 0.003 0.000 0.195 304 E C 1.291 177.817 176.600 -0.124 0.000 1.010 304 E CA 0.907 57.235 56.400 -0.120 0.000 0.856 304 E CB -0.089 29.560 29.700 -0.084 0.000 0.795 304 E HN 0.533 nan 8.360 nan 0.000 0.504 305 K N -1.044 119.259 120.400 -0.162 0.000 2.447 305 K HA 0.451 4.773 4.320 0.003 0.000 0.205 305 K C 0.549 177.048 176.600 -0.169 0.000 1.059 305 K CA -0.086 56.126 56.287 -0.125 0.000 1.065 305 K CB 0.782 33.237 32.500 -0.074 0.000 0.885 305 K HN -0.111 nan 8.250 nan 0.000 0.545 306 A N 1.164 123.774 122.820 -0.350 0.000 2.587 306 A HA 0.302 4.623 4.320 0.003 0.000 0.235 306 A C 1.658 179.164 177.584 -0.130 0.000 1.044 306 A CA 0.565 52.362 52.037 -0.401 0.000 0.754 306 A CB -0.106 18.531 19.000 -0.604 0.000 0.968 306 A HN 0.471 nan 8.150 nan 0.000 0.509 307 L N 2.026 123.233 121.223 -0.028 0.000 2.217 307 L HA 0.290 4.631 4.340 0.003 0.000 0.211 307 L C 1.428 178.299 176.870 0.001 0.000 1.107 307 L CA 2.273 57.114 54.840 0.001 0.000 0.783 307 L CB -1.433 40.646 42.059 0.034 0.000 0.919 307 L HN 1.002 nan 8.230 nan 0.000 0.442 308 S N -1.674 114.032 115.700 0.010 0.000 2.557 308 S HA 0.507 4.978 4.470 0.003 0.000 0.291 308 S C 0.485 175.098 174.600 0.021 0.000 1.116 308 S CA 0.813 59.029 58.200 0.026 0.000 0.992 308 S CB 1.000 64.234 63.200 0.056 0.000 1.028 308 S HN 1.955 nan 8.310 nan 0.000 0.484 309 D N 1.846 122.259 120.400 0.022 0.000 2.733 309 D HA -0.170 4.472 4.640 0.003 0.000 0.232 309 D C 1.273 177.560 176.300 -0.022 0.000 1.161 309 D CA 1.708 55.722 54.000 0.023 0.000 0.653 309 D CB -2.086 38.769 40.800 0.090 0.000 1.052 309 D HN 1.144 nan 8.370 nan 0.000 0.424 310 G N -0.727 108.034 108.800 -0.064 0.000 2.440 310 G HA2 0.048 4.010 3.960 0.003 0.000 0.218 310 G HA3 0.048 4.010 3.960 0.003 0.000 0.218 310 G C 2.068 176.919 174.900 -0.081 0.000 1.154 310 G CA 2.654 47.683 45.100 -0.119 0.000 0.767 310 G HN 1.593 nan 8.290 nan 0.000 0.552 311 K N 0.394 120.759 120.400 -0.058 0.000 2.113 311 K HA -0.160 4.162 4.320 0.003 0.000 0.208 311 K C 2.311 178.887 176.600 -0.040 0.000 1.047 311 K CA 2.099 58.359 56.287 -0.044 0.000 0.928 311 K CB -0.766 31.714 32.500 -0.033 0.000 0.716 311 K HN 0.610 nan 8.250 nan 0.000 0.446 312 Q N 0.034 119.804 119.800 -0.050 0.000 2.425 312 Q HA 0.154 4.496 4.340 0.003 0.000 0.204 312 Q C 0.842 176.809 176.000 -0.055 0.000 0.933 312 Q CA 0.088 55.851 55.803 -0.067 0.000 0.939 312 Q CB 0.513 29.174 28.738 -0.129 0.000 1.044 312 Q HN 0.388 nan 8.270 nan 0.000 0.513 313 S N 0.572 116.252 115.700 -0.033 0.000 2.562 313 S HA 0.351 4.823 4.470 0.003 0.000 0.275 313 S C -0.131 174.496 174.600 0.045 0.000 1.281 313 S CA -0.659 57.547 58.200 0.009 0.000 1.045 313 S CB 0.433 63.646 63.200 0.023 0.000 0.962 313 S HN 0.212 nan 8.310 nan 0.000 0.503 314 L N 3.870 125.155 121.223 0.103 0.000 2.395 314 L HA 0.355 4.697 4.340 0.003 0.000 0.269 314 L C 0.434 177.394 176.870 0.151 0.000 1.133 314 L CA -0.922 54.007 54.840 0.149 0.000 0.812 314 L CB 0.650 42.867 42.059 0.263 0.000 1.125 314 L HN 0.729 nan 8.230 nan 0.000 0.452 315 D N 0.461 120.930 120.400 0.116 0.000 2.478 315 D HA 0.074 4.716 4.640 0.003 0.000 0.269 315 D C 0.876 177.307 176.300 0.218 0.000 1.232 315 D CA -0.376 53.662 54.000 0.063 0.000 1.059 315 D CB 0.440 41.215 40.800 -0.042 0.000 1.104 315 D HN 0.186 nan 8.370 nan 0.000 0.566 316 F N -0.322 119.505 119.950 -0.206 0.000 2.171 316 F HA -0.007 4.522 4.527 0.003 0.000 0.300 316 F C 2.860 178.656 175.800 -0.007 0.000 1.090 316 F CA 1.460 59.187 58.000 -0.455 0.000 1.293 316 F CB -1.654 36.665 39.000 -1.135 0.000 1.013 316 F HN 0.662 nan 8.300 nan 0.000 0.486 317 E N 0.870 121.177 120.200 0.177 0.000 2.051 317 E HA -0.167 4.185 4.350 0.003 0.000 0.192 317 E C 2.293 179.003 176.600 0.184 0.000 0.991 317 E CA 1.541 58.039 56.400 0.163 0.000 0.799 317 E CB -1.089 28.661 29.700 0.083 0.000 0.748 317 E HN 0.432 nan 8.360 nan 0.000 0.449 318 L N -1.399 119.928 121.223 0.174 0.000 2.083 318 L HA -0.028 4.314 4.340 0.003 0.000 0.209 318 L C 2.645 179.641 176.870 0.211 0.000 1.083 318 L CA 1.503 56.437 54.840 0.157 0.000 0.752 318 L CB -0.234 41.907 42.059 0.137 0.000 0.899 318 L HN 0.449 nan 8.230 nan 0.000 0.433 319 F N 0.849 120.919 119.950 0.200 0.000 2.206 319 F HA -0.196 4.332 4.527 0.003 0.000 0.298 319 F C 2.563 178.481 175.800 0.196 0.000 1.090 319 F CA 1.511 59.645 58.000 0.224 0.000 1.323 319 F CB -0.098 39.108 39.000 0.343 0.000 1.028 319 F HN -0.111 nan 8.300 nan 0.000 0.492 320 K N 0.357 120.953 120.400 0.328 0.000 2.032 320 K HA -0.293 4.028 4.320 0.003 0.000 0.209 320 K C 2.152 178.740 176.600 -0.019 0.000 1.048 320 K CA 1.942 58.310 56.287 0.135 0.000 0.927 320 K CB -0.341 32.303 32.500 0.241 0.000 0.712 320 K HN 0.247 nan 8.250 nan 0.000 0.441 321 E N 0.922 121.132 120.200 0.018 0.000 2.058 321 E HA -0.221 4.130 4.350 0.003 0.000 0.194 321 E C 1.890 178.441 176.600 -0.082 0.000 0.997 321 E CA 1.348 57.736 56.400 -0.019 0.000 0.801 321 E CB -0.437 29.270 29.700 0.011 0.000 0.746 321 E HN 0.322 nan 8.360 nan 0.000 0.450 322 L N -0.073 121.070 121.223 -0.133 0.000 1.990 322 L HA -0.162 4.179 4.340 0.003 0.000 0.213 322 L C 2.327 179.049 176.870 -0.247 0.000 1.072 322 L CA 1.808 56.532 54.840 -0.194 0.000 0.755 322 L CB -0.928 40.973 42.059 -0.264 0.000 0.889 322 L HN 0.165 nan 8.230 nan 0.000 0.432 323 V N -0.284 119.400 119.914 -0.384 0.000 2.343 323 V HA -0.340 3.782 4.120 0.003 0.000 0.247 323 V C 2.631 178.637 176.094 -0.147 0.000 1.051 323 V CA 2.086 64.216 62.300 -0.284 0.000 1.036 323 V CB -0.699 30.930 31.823 -0.322 0.000 0.654 323 V HN 0.588 nan 8.190 nan 0.000 0.451 324 Q N -0.357 119.370 119.800 -0.122 0.000 2.061 324 Q HA -0.261 4.080 4.340 0.003 0.000 0.204 324 Q C 2.303 178.258 176.000 -0.074 0.000 0.984 324 Q CA 2.004 57.762 55.803 -0.076 0.000 0.846 324 Q CB -0.223 28.484 28.738 -0.052 0.000 0.902 324 Q HN 0.701 nan 8.270 nan 0.000 0.421 325 E N -0.134 120.016 120.200 -0.082 0.000 2.110 325 E HA -0.165 4.186 4.350 0.003 0.000 0.193 325 E C 2.036 178.572 176.600 -0.107 0.000 0.988 325 E CA 0.834 57.185 56.400 -0.081 0.000 0.804 325 E CB 0.021 29.678 29.700 -0.072 0.000 0.745 325 E HN 0.324 nan 8.360 nan 0.000 0.458 326 M N 0.883 120.410 119.600 -0.121 0.000 2.086 326 M HA -0.153 4.328 4.480 0.003 0.000 0.261 326 M C 1.988 178.199 176.300 -0.148 0.000 1.067 326 M CA 1.598 56.796 55.300 -0.170 0.000 1.116 326 M CB -0.783 31.760 32.600 -0.095 0.000 1.348 326 M HN -0.018 nan 8.290 nan 0.000 0.407 327 K N -0.246 120.103 120.400 -0.084 0.000 2.057 327 K HA -0.152 4.169 4.320 0.003 0.000 0.207 327 K C 2.381 178.943 176.600 -0.063 0.000 1.049 327 K CA 1.505 57.758 56.287 -0.056 0.000 0.931 327 K CB -0.213 32.266 32.500 -0.034 0.000 0.714 327 K HN 0.089 nan 8.250 nan 0.000 0.440 328 K N 1.255 121.614 120.400 -0.067 0.000 2.032 328 K HA -0.072 4.250 4.320 0.003 0.000 0.209 328 K C 2.093 178.648 176.600 -0.074 0.000 1.048 328 K CA 1.164 57.415 56.287 -0.060 0.000 0.927 328 K CB -0.590 31.877 32.500 -0.054 0.000 0.712 328 K HN 0.214 nan 8.250 nan 0.000 0.441 329 L N -0.236 120.925 121.223 -0.104 0.000 2.093 329 L HA -0.043 4.298 4.340 0.003 0.000 0.208 329 L C 2.781 179.573 176.870 -0.130 0.000 1.085 329 L CA 1.386 56.152 54.840 -0.123 0.000 0.755 329 L CB -0.617 41.343 42.059 -0.165 0.000 0.904 329 L HN 0.400 nan 8.230 nan 0.000 0.435 330 A N -0.035 122.697 122.820 -0.148 0.000 1.908 330 A HA -0.252 4.069 4.320 0.003 0.000 0.218 330 A C 1.905 179.449 177.584 -0.067 0.000 1.181 330 A CA 2.068 54.033 52.037 -0.120 0.000 0.627 330 A CB -0.533 18.414 19.000 -0.090 0.000 0.818 330 A HN 0.371 nan 8.150 nan 0.000 0.445 331 D N -0.017 120.351 120.400 -0.055 0.000 2.178 331 D HA -0.045 4.596 4.640 0.003 0.000 0.201 331 D C 2.154 178.430 176.300 -0.040 0.000 0.980 331 D CA 1.453 55.431 54.000 -0.038 0.000 0.842 331 D CB -0.342 40.439 40.800 -0.031 0.000 0.948 331 D HN 0.461 nan 8.370 nan 0.000 0.472 332 A N 0.336 123.126 122.820 -0.050 0.000 1.929 332 A HA -0.017 4.305 4.320 0.003 0.000 0.216 332 A C 2.208 179.764 177.584 -0.046 0.000 1.176 332 A CA 0.608 52.618 52.037 -0.045 0.000 0.628 332 A CB -0.491 18.480 19.000 -0.049 0.000 0.816 332 A HN 0.197 nan 8.150 nan 0.000 0.444 333 L N -0.902 120.287 121.223 -0.057 0.000 2.558 333 L HA 0.213 4.554 4.340 0.003 0.000 0.225 333 L C 1.515 178.360 176.870 -0.042 0.000 1.128 333 L CA 0.478 55.286 54.840 -0.053 0.000 0.868 333 L CB -0.211 41.805 42.059 -0.073 0.000 1.006 333 L HN 0.532 nan 8.230 nan 0.000 0.454 334 G N 1.253 110.030 108.800 -0.039 0.000 2.246 334 G HA2 -0.229 3.733 3.960 0.003 0.000 0.273 334 G HA3 -0.229 3.733 3.960 0.003 0.000 0.273 334 G C 0.114 174.992 174.900 -0.037 0.000 1.055 334 G CA 0.363 45.443 45.100 -0.035 0.000 0.851 334 G HN 0.288 nan 8.290 nan 0.000 0.500 335 V N -3.614 116.282 119.914 -0.031 0.000 2.919 335 V HA 0.885 5.007 4.120 0.003 0.000 0.316 335 V C 0.187 176.290 176.094 0.016 0.000 1.077 335 V CA -1.366 60.926 62.300 -0.013 0.000 0.977 335 V CB 2.090 33.935 31.823 0.036 0.000 1.039 335 V HN 0.427 nan 8.190 nan 0.000 0.441 336 K N 2.353 122.774 120.400 0.035 0.000 2.263 336 K HA 0.606 4.928 4.320 0.003 0.000 0.272 336 K C -0.962 175.784 176.600 0.244 0.000 1.033 336 K CA -0.578 55.778 56.287 0.115 0.000 0.884 336 K CB 1.518 34.086 32.500 0.113 0.000 1.107 336 K HN 0.724 nan 8.250 nan 0.000 0.460 337 V N 5.207 125.242 119.914 0.201 0.000 2.572 337 V HA 0.083 4.205 4.120 0.003 0.000 0.291 337 V C 0.129 176.346 176.094 0.206 0.000 1.039 337 V CA -0.122 62.328 62.300 0.249 0.000 1.055 337 V CB 0.400 32.333 31.823 0.184 0.000 0.969 337 V HN 1.032 nan 8.190 nan 0.000 0.482 338 N N 0.000 118.814 118.700 0.190 0.000 1.763 338 N HA 0.000 4.742 4.740 0.003 0.000 0.220 338 N CA 0.000 53.118 53.050 0.114 0.000 0.885 338 N CB 0.000 38.535 38.487 0.080 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667