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 3lxt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLKLIGMLDS PYVRRVAISL KSLGLPFEHH SLSVFSTFEQ FKAINPVVKA DATA SEQUENCE PTLVCEGGEV LMDSSLIIDY LETLAGPQRS LMPTALPQRL RELRLVGLAL DATA SEQUENCE AACEKSVQIV YERNLRPAEK QHGPWLERVG GQLQAAYGEL EQELQKQPLP DATA SEQUENCE RDGSLGQAGI SLAVAWSFSQ MMVADQFNPG QFPAVRGFAE YAEQLPVFLA DATA SEQUENCE TPATE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.233 58.200 0.056 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 L N 1.415 122.706 121.223 0.114 0.000 2.601 3 L HA 0.177 4.516 4.340 -0.001 0.000 0.277 3 L C 0.070 177.052 176.870 0.186 0.000 1.219 3 L CA 0.597 55.527 54.840 0.150 0.000 0.915 3 L CB 0.165 42.335 42.059 0.184 0.000 1.160 3 L HN 0.602 nan 8.230 nan 0.000 0.494 4 K N 4.201 124.692 120.400 0.153 0.000 2.443 4 K HA 0.524 4.843 4.320 -0.001 0.000 0.252 4 K C -1.292 175.407 176.600 0.164 0.000 0.933 4 K CA -0.922 55.474 56.287 0.180 0.000 0.792 4 K CB 2.634 35.197 32.500 0.106 0.000 1.185 4 K HN 0.207 nan 8.250 nan 0.000 0.425 5 L N 4.532 125.914 121.223 0.264 0.000 2.287 5 L HA 0.453 4.792 4.340 -0.001 0.000 0.287 5 L C -1.182 175.834 176.870 0.243 0.000 1.022 5 L CA -0.546 54.409 54.840 0.190 0.000 0.814 5 L CB 0.843 42.983 42.059 0.135 0.000 1.217 5 L HN 0.495 nan 8.230 nan 0.000 0.420 6 I N 5.234 125.863 120.570 0.098 0.000 2.339 6 I HA 0.845 5.014 4.170 -0.001 0.000 0.290 6 I C 0.598 176.771 176.117 0.092 0.000 0.994 6 I CA -0.397 60.875 61.300 -0.046 0.000 1.191 6 I CB 0.414 38.196 38.000 -0.364 0.000 1.343 6 I HN 0.761 nan 8.210 nan 0.000 0.458 7 G N 5.829 114.712 108.800 0.137 0.000 2.321 7 G HA2 0.135 4.094 3.960 -0.001 0.000 0.339 7 G HA3 0.135 4.094 3.960 -0.001 0.000 0.339 7 G C -1.291 173.784 174.900 0.292 0.000 1.518 7 G CA -1.074 44.188 45.100 0.270 0.000 0.994 7 G HN 0.344 nan 8.290 nan 0.000 0.668 8 M N 1.150 120.892 119.600 0.237 0.000 2.216 8 M HA 0.333 4.813 4.480 -0.001 0.000 0.356 8 M C 1.496 177.924 176.300 0.212 0.000 1.205 8 M CA -0.490 54.950 55.300 0.233 0.000 1.122 8 M CB 1.258 33.971 32.600 0.188 0.000 1.571 8 M HN 0.453 nan 8.290 nan 0.000 0.464 9 L N 1.628 122.980 121.223 0.215 0.000 2.549 9 L HA -0.169 4.171 4.340 -0.001 0.000 0.229 9 L C 1.623 178.561 176.870 0.113 0.000 1.158 9 L CA 0.436 55.351 54.840 0.125 0.000 0.842 9 L CB -0.702 41.419 42.059 0.104 0.000 0.952 9 L HN 0.765 nan 8.230 nan 0.000 0.452 10 D N -1.497 118.994 120.400 0.152 0.000 2.363 10 D HA -0.081 4.559 4.640 -0.001 0.000 0.226 10 D C 0.970 177.376 176.300 0.177 0.000 1.020 10 D CA 0.135 54.250 54.000 0.190 0.000 0.892 10 D CB 0.047 40.973 40.800 0.210 0.000 0.900 10 D HN 0.091 nan 8.370 nan 0.000 0.531 11 S N 1.309 117.050 115.700 0.069 0.000 2.457 11 S HA 0.292 4.761 4.470 -0.001 0.000 0.289 11 S C -1.509 172.956 174.600 -0.225 0.000 1.163 11 S CA -1.426 56.721 58.200 -0.087 0.000 1.078 11 S CB 1.775 65.007 63.200 0.054 0.000 0.987 11 S HN -0.156 nan 8.310 nan 0.000 0.482 12 P HA -0.107 nan 4.420 nan 0.000 0.220 12 P C 0.546 177.618 177.300 -0.379 0.000 1.148 12 P CA 1.138 63.942 63.100 -0.494 0.000 0.803 12 P CB -0.071 31.174 31.700 -0.758 0.000 0.782 13 Y N -0.118 120.088 120.300 -0.157 0.000 2.263 13 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 13 Y C 2.676 178.537 175.900 -0.065 0.000 1.130 13 Y CA 0.717 58.761 58.100 -0.093 0.000 1.179 13 Y CB -1.495 36.914 38.460 -0.086 0.000 0.998 13 Y HN -0.248 nan 8.280 nan 0.000 0.532 14 V N -0.038 119.925 119.914 0.082 0.000 2.379 14 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 14 V C 2.453 178.530 176.094 -0.028 0.000 1.044 14 V CA 1.863 64.192 62.300 0.048 0.000 1.036 14 V CB -0.534 31.342 31.823 0.089 0.000 0.664 14 V HN 0.251 nan 8.190 nan 0.000 0.453 15 R N 0.723 121.195 120.500 -0.048 0.000 2.081 15 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 15 R C 2.598 178.824 176.300 -0.122 0.000 1.131 15 R CA 1.816 57.862 56.100 -0.089 0.000 0.960 15 R CB -0.232 30.028 30.300 -0.068 0.000 0.856 15 R HN 0.658 nan 8.270 nan 0.000 0.436 16 R N -0.458 119.989 120.500 -0.088 0.000 2.120 16 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 16 R C 1.789 178.040 176.300 -0.082 0.000 1.123 16 R CA 1.488 57.545 56.100 -0.072 0.000 0.975 16 R CB -0.492 29.794 30.300 -0.023 0.000 0.866 16 R HN 0.074 nan 8.270 nan 0.000 0.446 17 V N 1.578 121.442 119.914 -0.083 0.000 2.379 17 V HA -0.116 4.003 4.120 -0.001 0.000 0.245 17 V C 2.731 178.692 176.094 -0.220 0.000 1.044 17 V CA 1.732 63.961 62.300 -0.119 0.000 1.036 17 V CB -0.448 31.317 31.823 -0.096 0.000 0.664 17 V HN 0.551 nan 8.190 nan 0.000 0.453 18 A N 0.177 122.860 122.820 -0.228 0.000 1.877 18 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 18 A C 2.160 179.638 177.584 -0.175 0.000 1.186 18 A CA 1.960 53.840 52.037 -0.262 0.000 0.620 18 A CB -0.552 18.348 19.000 -0.166 0.000 0.822 18 A HN 0.495 nan 8.150 nan 0.000 0.443 19 I N -0.377 120.080 120.570 -0.189 0.000 2.394 19 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 19 I C 2.581 178.626 176.117 -0.121 0.000 1.136 19 I CA 1.226 62.404 61.300 -0.203 0.000 1.425 19 I CB -0.233 37.523 38.000 -0.407 0.000 1.079 19 I HN 0.219 nan 8.210 nan 0.000 0.425 20 S N 0.888 116.518 115.700 -0.116 0.000 2.368 20 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 20 S C 2.008 176.556 174.600 -0.086 0.000 1.029 20 S CA 1.135 59.289 58.200 -0.077 0.000 0.988 20 S CB -0.255 62.904 63.200 -0.069 0.000 0.838 20 S HN 0.310 nan 8.310 nan 0.000 0.462 21 L N 1.205 122.332 121.223 -0.161 0.000 2.012 21 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 21 L C 2.432 179.301 176.870 -0.002 0.000 1.073 21 L CA 1.391 56.125 54.840 -0.176 0.000 0.748 21 L CB -0.381 41.332 42.059 -0.577 0.000 0.891 21 L HN 0.240 nan 8.230 nan 0.000 0.431 22 K N -0.785 119.648 120.400 0.055 0.000 2.097 22 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 22 K C 2.187 178.814 176.600 0.046 0.000 1.050 22 K CA 1.479 57.827 56.287 0.102 0.000 0.938 22 K CB -0.148 32.409 32.500 0.095 0.000 0.718 22 K HN 0.159 nan 8.250 nan 0.000 0.442 23 S N 1.371 117.082 115.700 0.018 0.000 2.423 23 S HA -0.019 4.450 4.470 -0.001 0.000 0.231 23 S C 1.729 176.341 174.600 0.019 0.000 1.014 23 S CA 0.857 59.071 58.200 0.023 0.000 0.965 23 S CB -0.057 63.158 63.200 0.025 0.000 0.785 23 S HN 0.205 nan 8.310 nan 0.000 0.495 24 L N 0.462 121.688 121.223 0.006 0.000 2.558 24 L HA 0.206 4.545 4.340 -0.001 0.000 0.225 24 L C 1.561 178.436 176.870 0.008 0.000 1.128 24 L CA 0.345 55.184 54.840 -0.002 0.000 0.868 24 L CB -0.393 41.651 42.059 -0.026 0.000 1.006 24 L HN 0.474 nan 8.230 nan 0.000 0.454 25 G N 0.989 109.805 108.800 0.027 0.000 2.160 25 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 25 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 25 G C -0.030 174.898 174.900 0.046 0.000 1.022 25 G CA -0.214 44.908 45.100 0.037 0.000 0.741 25 G HN 0.224 nan 8.290 nan 0.000 0.508 26 L N 1.797 123.059 121.223 0.065 0.000 2.272 26 L HA 0.448 4.787 4.340 -0.001 0.000 0.289 26 L C -1.385 175.601 176.870 0.194 0.000 1.032 26 L CA -2.174 52.717 54.840 0.085 0.000 0.810 26 L CB 1.451 43.532 42.059 0.038 0.000 1.205 26 L HN -0.002 nan 8.230 nan 0.000 0.422 27 P HA 0.312 nan 4.420 nan 0.000 0.274 27 P C -1.076 176.390 177.300 0.277 0.000 1.231 27 P CA -0.042 63.151 63.100 0.154 0.000 0.790 27 P CB 0.955 32.689 31.700 0.057 0.000 0.951 28 F N -2.067 117.893 119.950 0.017 0.000 2.741 28 F HA 0.564 5.090 4.527 -0.001 0.000 0.311 28 F C -1.394 174.430 175.800 0.040 0.000 1.149 28 F CA -1.168 56.850 58.000 0.029 0.000 0.930 28 F CB 1.279 40.298 39.000 0.032 0.000 1.312 28 F HN 0.164 nan 8.300 nan 0.000 0.450 29 E N 0.791 121.066 120.200 0.124 0.000 2.183 29 E HA 0.230 4.580 4.350 -0.001 0.000 0.271 29 E C -1.601 175.145 176.600 0.243 0.000 0.919 29 E CA -0.891 55.522 56.400 0.023 0.000 0.781 29 E CB 1.919 31.637 29.700 0.031 0.000 1.140 29 E HN 0.676 nan 8.360 nan 0.000 0.402 30 H N 2.517 121.610 119.070 0.038 0.000 2.476 30 H HA 0.191 4.747 4.556 -0.001 0.000 0.328 30 H C -1.284 174.134 175.328 0.149 0.000 1.073 30 H CA -0.552 55.599 56.048 0.172 0.000 1.229 30 H CB 0.923 30.784 29.762 0.165 0.000 1.432 30 H HN 0.623 nan 8.280 nan 0.000 0.477 31 H N 3.912 122.875 119.070 -0.177 0.000 2.673 31 H HA 0.118 4.673 4.556 -0.001 0.000 0.293 31 H C -0.709 174.379 175.328 -0.400 0.000 1.065 31 H CA -0.578 55.306 56.048 -0.274 0.000 1.236 31 H CB 0.877 30.547 29.762 -0.154 0.000 1.389 31 H HN 0.456 nan 8.280 nan 0.000 0.481 32 S N 6.312 121.805 115.700 -0.345 0.000 2.700 32 S HA 0.144 4.613 4.470 -0.001 0.000 0.321 32 S C -0.615 173.936 174.600 -0.083 0.000 1.161 32 S CA -0.704 57.355 58.200 -0.235 0.000 1.078 32 S CB -0.663 62.447 63.200 -0.150 0.000 1.302 32 S HN 0.500 nan 8.310 nan 0.000 0.540 33 L N 4.823 125.946 121.223 -0.166 0.000 2.341 33 L HA 0.585 4.924 4.340 -0.001 0.000 0.278 33 L C 0.089 177.027 176.870 0.112 0.000 1.005 33 L CA -0.003 54.740 54.840 -0.162 0.000 0.818 33 L CB 1.899 43.574 42.059 -0.639 0.000 1.259 33 L HN 0.541 nan 8.230 nan 0.000 0.418 34 S N 2.404 118.183 115.700 0.132 0.000 2.592 34 S HA 0.309 4.779 4.470 -0.001 0.000 0.271 34 S C 1.017 175.672 174.600 0.091 0.000 1.326 34 S CA -0.153 58.134 58.200 0.145 0.000 1.024 34 S CB 1.040 64.346 63.200 0.178 0.000 0.921 34 S HN 0.716 nan 8.310 nan 0.000 0.527 35 V N 2.359 122.144 119.914 -0.214 0.000 3.649 35 V HA 0.311 4.430 4.120 -0.001 0.000 0.275 35 V C 0.867 176.707 176.094 -0.423 0.000 1.281 35 V CA 0.484 62.481 62.300 -0.504 0.000 1.143 35 V CB -1.235 30.073 31.823 -0.859 0.000 0.892 35 V HN 0.734 nan 8.190 nan 0.000 0.441 36 F N 2.061 122.071 119.950 0.098 0.000 2.414 36 F HA 0.195 4.721 4.527 -0.001 0.000 0.255 36 F C 2.890 178.754 175.800 0.106 0.000 1.032 36 F CA 1.311 59.358 58.000 0.078 0.000 1.049 36 F CB -1.182 37.824 39.000 0.009 0.000 1.140 36 F HN 0.119 nan 8.300 nan 0.000 0.643 37 S N -0.479 115.396 115.700 0.292 0.000 2.399 37 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 37 S C 1.311 176.013 174.600 0.171 0.000 1.022 37 S CA 1.514 59.825 58.200 0.186 0.000 0.983 37 S CB -1.548 61.739 63.200 0.144 0.000 0.803 37 S HN 0.435 nan 8.310 nan 0.000 0.480 38 T N -1.638 113.021 114.554 0.174 0.000 3.258 38 T HA 0.397 4.747 4.350 -0.001 0.000 0.259 38 T C 0.546 175.348 174.700 0.170 0.000 0.963 38 T CA -0.643 61.547 62.100 0.149 0.000 0.919 38 T CB -0.645 68.290 68.868 0.111 0.000 1.110 38 T HN 0.234 nan 8.240 nan 0.000 0.550 39 F N 2.868 122.847 119.950 0.048 0.000 2.091 39 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 39 F C 2.086 177.920 175.800 0.057 0.000 1.103 39 F CA 1.672 59.682 58.000 0.017 0.000 1.228 39 F CB -0.000 38.995 39.000 -0.007 0.000 0.984 39 F HN 0.162 nan 8.300 nan 0.000 0.477 40 E N 0.216 120.501 120.200 0.141 0.000 2.110 40 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 40 E C 2.238 178.825 176.600 -0.021 0.000 0.988 40 E CA 1.320 57.743 56.400 0.038 0.000 0.804 40 E CB -0.574 29.193 29.700 0.111 0.000 0.745 40 E HN 0.635 nan 8.360 nan 0.000 0.458 41 Q N -0.611 119.200 119.800 0.018 0.000 2.084 41 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 41 Q C 2.081 178.053 176.000 -0.047 0.000 0.978 41 Q CA 1.012 56.815 55.803 -0.000 0.000 0.844 41 Q CB -0.189 28.563 28.738 0.024 0.000 0.898 41 Q HN 0.241 nan 8.270 nan 0.000 0.426 42 F N 1.340 121.175 119.950 -0.191 0.000 2.113 42 F HA -0.197 4.330 4.527 -0.001 0.000 0.297 42 F C 2.464 178.103 175.800 -0.268 0.000 1.103 42 F CA 1.272 59.129 58.000 -0.240 0.000 1.248 42 F CB 0.118 38.947 39.000 -0.286 0.000 0.999 42 F HN -0.092 nan 8.300 nan 0.000 0.475 43 K N 0.426 120.751 120.400 -0.125 0.000 2.152 43 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 43 K C 1.953 178.500 176.600 -0.088 0.000 1.048 43 K CA 1.160 57.328 56.287 -0.198 0.000 0.933 43 K CB -0.263 32.015 32.500 -0.370 0.000 0.721 43 K HN 0.306 nan 8.250 nan 0.000 0.447 44 A N 0.594 123.372 122.820 -0.070 0.000 2.066 44 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 44 A C 1.858 179.410 177.584 -0.053 0.000 1.157 44 A CA 0.913 52.921 52.037 -0.048 0.000 0.670 44 A CB -0.234 18.745 19.000 -0.035 0.000 0.804 44 A HN 0.328 nan 8.150 nan 0.000 0.453 45 I N -1.433 119.090 120.570 -0.079 0.000 2.556 45 I HA 0.037 4.206 4.170 -0.001 0.000 0.251 45 I C 0.490 176.574 176.117 -0.055 0.000 1.105 45 I CA 0.469 61.711 61.300 -0.098 0.000 1.436 45 I CB 0.171 38.038 38.000 -0.222 0.000 1.139 45 I HN 0.304 nan 8.210 nan 0.000 0.438 46 N N 1.013 119.712 118.700 -0.002 0.000 2.581 46 N HA 0.186 4.925 4.740 -0.001 0.000 0.279 46 N C -2.145 173.376 175.510 0.019 0.000 1.124 46 N CA -2.122 50.950 53.050 0.038 0.000 0.833 46 N CB 1.451 40.009 38.487 0.119 0.000 1.338 46 N HN -0.191 nan 8.380 nan 0.000 0.533 47 P HA -0.139 nan 4.420 nan 0.000 0.222 47 P C 0.986 178.251 177.300 -0.058 0.000 1.142 47 P CA 0.780 63.849 63.100 -0.051 0.000 0.788 47 P CB 0.546 32.229 31.700 -0.029 0.000 0.767 48 V N -0.520 119.370 119.914 -0.041 0.000 3.041 48 V HA -0.098 4.022 4.120 -0.001 0.000 0.260 48 V C 1.294 177.331 176.094 -0.095 0.000 1.105 48 V CA 0.538 62.811 62.300 -0.044 0.000 1.125 48 V CB -0.986 30.817 31.823 -0.033 0.000 0.730 48 V HN -0.116 nan 8.190 nan 0.000 0.479 49 V N 0.612 120.438 119.914 -0.146 0.000 6.029 49 V HA -0.252 3.868 4.120 -0.001 0.000 0.242 49 V C 0.093 175.908 176.094 -0.465 0.000 0.637 49 V CA 1.087 63.162 62.300 -0.376 0.000 0.603 49 V CB -1.954 29.560 31.823 -0.515 0.000 0.423 49 V HN 0.667 nan 8.190 nan 0.000 0.520 50 K N 1.290 121.480 120.400 -0.350 0.000 2.378 50 K HA 0.840 5.159 4.320 -0.001 0.000 0.252 50 K C -0.048 176.431 176.600 -0.202 0.000 0.931 50 K CA 0.086 56.212 56.287 -0.269 0.000 0.794 50 K CB 2.400 34.825 32.500 -0.124 0.000 1.181 50 K HN 0.657 nan 8.250 nan 0.000 0.425 51 A N 3.950 126.658 122.820 -0.186 0.000 2.331 51 A HA 0.608 4.927 4.320 -0.001 0.000 0.320 51 A C -2.493 175.119 177.584 0.047 0.000 1.138 51 A CA -1.577 50.484 52.037 0.041 0.000 0.790 51 A CB 0.659 19.683 19.000 0.040 0.000 1.206 51 A HN 0.463 nan 8.150 nan 0.000 0.470 52 P HA 0.423 nan 4.420 nan 0.000 0.277 52 P C -0.563 176.806 177.300 0.115 0.000 1.240 52 P CA 0.020 63.196 63.100 0.126 0.000 0.798 52 P CB 1.317 33.065 31.700 0.081 0.000 0.979 53 T N 2.024 116.666 114.554 0.147 0.000 2.861 53 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 53 T C -0.632 174.087 174.700 0.032 0.000 1.003 53 T CA -0.351 61.804 62.100 0.092 0.000 0.977 53 T CB 0.894 69.844 68.868 0.137 0.000 0.996 53 T HN 0.276 nan 8.240 nan 0.000 0.448 54 L N 4.567 125.791 121.223 0.001 0.000 2.313 54 L HA 0.730 5.070 4.340 -0.001 0.000 0.283 54 L C -1.057 175.796 176.870 -0.028 0.000 1.013 54 L CA -0.511 54.325 54.840 -0.006 0.000 0.816 54 L CB 1.339 43.393 42.059 -0.008 0.000 1.236 54 L HN 0.424 nan 8.230 nan 0.000 0.419 55 V N 4.746 124.656 119.914 -0.006 0.000 2.350 55 V HA 0.337 4.457 4.120 -0.001 0.000 0.276 55 V C 0.113 176.209 176.094 0.003 0.000 1.028 55 V CA -0.632 61.657 62.300 -0.018 0.000 0.860 55 V CB 0.985 32.803 31.823 -0.009 0.000 0.990 55 V HN 0.898 nan 8.190 nan 0.000 0.453 56 C N 4.160 123.441 119.300 -0.031 0.000 2.580 56 C HA 0.179 4.638 4.460 -0.001 0.000 0.371 56 C C 2.202 177.215 174.990 0.038 0.000 1.308 56 C CA -0.599 58.427 59.018 0.012 0.000 2.428 56 C CB 0.656 28.351 27.740 -0.075 0.000 2.529 56 C HN 0.978 nan 8.230 nan 0.000 0.657 57 E N 1.165 121.411 120.200 0.076 0.000 2.233 57 E HA -0.179 4.170 4.350 -0.001 0.000 0.199 57 E C 1.719 178.339 176.600 0.035 0.000 1.004 57 E CA 1.936 58.371 56.400 0.059 0.000 0.819 57 E CB -0.565 29.177 29.700 0.070 0.000 0.738 57 E HN 0.941 nan 8.360 nan 0.000 0.478 58 G N -0.138 108.679 108.800 0.028 0.000 3.042 58 G HA2 0.276 4.235 3.960 -0.001 0.000 0.212 58 G HA3 0.276 4.235 3.960 -0.001 0.000 0.212 58 G C 1.114 176.011 174.900 -0.004 0.000 1.166 58 G CA 0.277 45.384 45.100 0.012 0.000 0.767 58 G HN 0.583 nan 8.290 nan 0.000 0.546 59 G N -0.243 108.552 108.800 -0.010 0.000 2.195 59 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.224 59 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.224 59 G C 0.107 174.984 174.900 -0.038 0.000 0.990 59 G CA 0.056 45.144 45.100 -0.020 0.000 0.639 59 G HN 0.514 nan 8.290 nan 0.000 0.514 60 E N 0.090 120.257 120.200 -0.056 0.000 2.392 60 E HA 0.476 4.826 4.350 -0.001 0.000 0.264 60 E C 0.306 176.847 176.600 -0.098 0.000 1.024 60 E CA -0.072 56.278 56.400 -0.082 0.000 0.903 60 E CB 1.598 31.229 29.700 -0.114 0.000 0.963 60 E HN 0.234 nan 8.360 nan 0.000 0.432 61 V N 4.476 124.339 119.914 -0.086 0.000 2.370 61 V HA 0.335 4.455 4.120 -0.001 0.000 0.283 61 V C -0.161 175.880 176.094 -0.089 0.000 1.023 61 V CA -0.592 61.663 62.300 -0.076 0.000 0.857 61 V CB 0.516 32.311 31.823 -0.047 0.000 0.985 61 V HN 0.477 nan 8.190 nan 0.000 0.443 62 L N 6.117 127.283 121.223 -0.095 0.000 2.341 62 L HA 0.764 5.103 4.340 -0.001 0.000 0.267 62 L C -0.153 176.690 176.870 -0.044 0.000 1.009 62 L CA -0.560 54.225 54.840 -0.091 0.000 0.819 62 L CB 2.069 44.041 42.059 -0.144 0.000 1.323 62 L HN 0.695 nan 8.230 nan 0.000 0.425 63 M N 0.177 119.755 119.600 -0.037 0.000 2.704 63 M HA 0.606 5.085 4.480 -0.001 0.000 0.284 63 M C -1.491 174.786 176.300 -0.038 0.000 1.275 63 M CA -0.680 54.604 55.300 -0.026 0.000 0.811 63 M CB 2.349 34.934 32.600 -0.026 0.000 1.741 63 M HN 0.592 nan 8.290 nan 0.000 0.458 64 D N 1.482 121.849 120.400 -0.055 0.000 5.896 64 D HA -0.126 4.513 4.640 -0.001 0.000 0.234 64 D C 0.531 176.808 176.300 -0.038 0.000 1.700 64 D CA 0.942 54.897 54.000 -0.076 0.000 1.455 64 D CB 0.269 41.031 40.800 -0.064 0.000 0.624 64 D HN 0.984 nan 8.370 nan 0.000 0.340 65 S N 2.163 117.844 115.700 -0.030 0.000 2.374 65 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 65 S C 1.939 176.556 174.600 0.028 0.000 1.037 65 S CA 1.864 60.081 58.200 0.028 0.000 1.024 65 S CB -0.124 63.145 63.200 0.116 0.000 0.861 65 S HN 0.420 nan 8.310 nan 0.000 0.456 66 S N 1.994 117.707 115.700 0.022 0.000 2.383 66 S HA 0.166 4.635 4.470 -0.001 0.000 0.227 66 S C 1.823 176.435 174.600 0.021 0.000 1.026 66 S CA 1.303 59.517 58.200 0.023 0.000 0.981 66 S CB -0.526 62.686 63.200 0.019 0.000 0.818 66 S HN 0.487 nan 8.310 nan 0.000 0.472 67 L N 0.777 122.007 121.223 0.012 0.000 2.109 67 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 67 L C 2.156 179.055 176.870 0.049 0.000 1.086 67 L CA 0.942 55.795 54.840 0.021 0.000 0.760 67 L CB -0.573 41.487 42.059 0.001 0.000 0.910 67 L HN 0.283 nan 8.230 nan 0.000 0.437 68 I N 0.150 120.743 120.570 0.038 0.000 2.179 68 I HA -0.322 3.848 4.170 -0.001 0.000 0.242 68 I C 2.424 178.597 176.117 0.095 0.000 1.088 68 I CA 1.602 62.943 61.300 0.069 0.000 1.357 68 I CB -0.179 37.838 38.000 0.028 0.000 1.051 68 I HN 0.171 nan 8.210 nan 0.000 0.409 69 I N 0.289 120.885 120.570 0.044 0.000 2.361 69 I HA -0.304 3.865 4.170 -0.001 0.000 0.251 69 I C 2.328 178.460 176.117 0.024 0.000 1.133 69 I CA 1.276 62.588 61.300 0.020 0.000 1.413 69 I CB -0.508 37.497 38.000 0.008 0.000 1.073 69 I HN 0.387 nan 8.210 nan 0.000 0.424 70 D N 0.583 121.011 120.400 0.047 0.000 2.097 70 D HA -0.268 4.371 4.640 -0.001 0.000 0.197 70 D C 2.158 178.495 176.300 0.061 0.000 0.984 70 D CA 1.345 55.371 54.000 0.043 0.000 0.826 70 D CB -0.019 40.810 40.800 0.049 0.000 0.973 70 D HN 0.363 nan 8.370 nan 0.000 0.460 71 Y N 1.711 122.001 120.300 -0.017 0.000 2.145 71 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 71 Y C 2.283 178.172 175.900 -0.018 0.000 1.145 71 Y CA 1.385 59.475 58.100 -0.016 0.000 1.148 71 Y CB -0.580 37.869 38.460 -0.018 0.000 0.981 71 Y HN -0.047 nan 8.280 nan 0.000 0.507 72 L N 0.027 121.156 121.223 -0.157 0.000 2.083 72 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 72 L C 2.503 179.255 176.870 -0.198 0.000 1.083 72 L CA 1.517 56.210 54.840 -0.246 0.000 0.752 72 L CB -0.593 41.408 42.059 -0.097 0.000 0.899 72 L HN 0.260 nan 8.230 nan 0.000 0.433 73 E N -0.223 119.907 120.200 -0.115 0.000 2.106 73 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 73 E C 2.160 178.700 176.600 -0.101 0.000 0.984 73 E CA 1.766 58.117 56.400 -0.081 0.000 0.806 73 E CB -0.175 29.501 29.700 -0.041 0.000 0.750 73 E HN 0.487 nan 8.360 nan 0.000 0.458 74 T N 1.868 116.347 114.554 -0.125 0.000 2.777 74 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 74 T C 1.911 176.510 174.700 -0.169 0.000 1.040 74 T CA 0.686 62.717 62.100 -0.115 0.000 1.141 74 T CB -0.210 68.608 68.868 -0.083 0.000 0.868 74 T HN 0.021 nan 8.240 nan 0.000 0.444 75 L N 1.309 122.345 121.223 -0.312 0.000 2.093 75 L HA 0.165 4.505 4.340 -0.001 0.000 0.208 75 L C 2.543 179.312 176.870 -0.168 0.000 1.085 75 L CA 1.588 56.243 54.840 -0.308 0.000 0.755 75 L CB -0.886 40.850 42.059 -0.539 0.000 0.904 75 L HN 0.214 nan 8.230 nan 0.000 0.435 76 A N -0.887 121.847 122.820 -0.145 0.000 1.929 76 A HA 0.415 4.734 4.320 -0.001 0.000 0.216 76 A C 1.295 178.845 177.584 -0.057 0.000 1.176 76 A CA 0.952 52.939 52.037 -0.083 0.000 0.628 76 A CB -0.991 17.968 19.000 -0.068 0.000 0.816 76 A HN 0.793 nan 8.150 nan 0.000 0.444 77 G N -2.175 106.590 108.800 -0.059 0.000 2.587 77 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 77 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 77 G C -1.497 173.386 174.900 -0.028 0.000 1.236 77 G CA -0.219 44.858 45.100 -0.038 0.000 0.820 77 G HN 0.121 nan 8.290 nan 0.000 0.645 78 P HA -0.141 nan 4.420 nan 0.000 0.220 78 P C 1.459 178.754 177.300 -0.009 0.000 1.148 78 P CA 1.537 64.629 63.100 -0.014 0.000 0.803 78 P CB 0.231 31.925 31.700 -0.010 0.000 0.782 79 Q N 0.696 120.491 119.800 -0.009 0.000 2.226 79 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 79 Q C 2.010 178.008 176.000 -0.002 0.000 0.975 79 Q CA 1.481 57.282 55.803 -0.004 0.000 0.866 79 Q CB -0.368 28.367 28.738 -0.003 0.000 0.915 79 Q HN 0.233 nan 8.270 nan 0.000 0.440 80 R N -0.432 120.064 120.500 -0.007 0.000 2.393 80 R HA 0.233 4.573 4.340 -0.001 0.000 0.244 80 R C 0.371 176.669 176.300 -0.004 0.000 0.920 80 R CA 0.112 56.209 56.100 -0.004 0.000 1.076 80 R CB 0.348 30.642 30.300 -0.009 0.000 1.119 80 R HN 0.022 nan 8.270 nan 0.000 0.524 81 S N 0.875 116.571 115.700 -0.005 0.000 2.554 81 S HA -0.012 4.458 4.470 -0.001 0.000 0.290 81 S C 1.099 175.703 174.600 0.007 0.000 1.309 81 S CA 0.004 58.202 58.200 -0.004 0.000 1.047 81 S CB 0.469 63.667 63.200 -0.004 0.000 0.828 81 S HN 0.284 nan 8.310 nan 0.000 0.509 82 L N 3.305 124.533 121.223 0.008 0.000 2.640 82 L HA 0.272 4.612 4.340 -0.001 0.000 0.230 82 L C 0.166 177.049 176.870 0.020 0.000 1.123 82 L CA -0.131 54.722 54.840 0.021 0.000 0.900 82 L CB -0.040 42.033 42.059 0.024 0.000 1.146 82 L HN 0.469 nan 8.230 nan 0.000 0.484 83 M N 0.281 119.887 119.600 0.012 0.000 2.508 83 M HA 0.490 4.970 4.480 -0.001 0.000 0.327 83 M C -2.521 173.782 176.300 0.006 0.000 1.160 83 M CA -1.967 53.338 55.300 0.009 0.000 0.980 83 M CB 1.328 33.931 32.600 0.006 0.000 1.693 83 M HN -0.314 nan 8.290 nan 0.000 0.452 84 P HA 0.334 nan 4.420 nan 0.000 0.277 84 P C 0.514 177.815 177.300 0.000 0.000 1.240 84 P CA -0.184 62.917 63.100 0.002 0.000 0.798 84 P CB 0.613 32.312 31.700 -0.001 0.000 0.979 85 T N -2.075 112.479 114.554 0.000 0.000 3.040 85 T HA 0.282 4.631 4.350 -0.001 0.000 0.252 85 T C 0.919 175.619 174.700 -0.001 0.000 1.064 85 T CA -0.043 62.057 62.100 -0.000 0.000 1.110 85 T CB -0.332 68.536 68.868 -0.000 0.000 0.921 85 T HN 0.431 nan 8.240 nan 0.000 0.480 86 A N 1.568 124.387 122.820 -0.002 0.000 2.462 86 A HA 0.686 5.005 4.320 -0.001 0.000 0.243 86 A C 2.093 179.675 177.584 -0.003 0.000 1.076 86 A CA 0.174 52.210 52.037 -0.002 0.000 0.773 86 A CB -0.219 18.779 19.000 -0.003 0.000 1.010 86 A HN 0.884 nan 8.150 nan 0.000 0.493 87 L N 2.703 123.924 121.223 -0.003 0.000 1.990 87 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 87 L C 0.405 177.272 176.870 -0.004 0.000 1.072 87 L CA 2.946 57.784 54.840 -0.003 0.000 0.755 87 L CB -3.043 39.015 42.059 -0.002 0.000 0.889 87 L HN 0.725 nan 8.230 nan 0.000 0.432 88 P HA -0.164 nan 4.420 nan 0.000 0.215 88 P C 1.667 178.961 177.300 -0.009 0.000 1.157 88 P CA 1.440 64.536 63.100 -0.007 0.000 0.868 88 P CB -0.078 31.617 31.700 -0.007 0.000 0.788 89 Q N -0.965 118.829 119.800 -0.009 0.000 2.079 89 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 89 Q C 2.309 178.303 176.000 -0.010 0.000 0.974 89 Q CA 1.371 57.167 55.803 -0.011 0.000 0.840 89 Q CB -0.774 27.959 28.738 -0.009 0.000 0.898 89 Q HN 0.169 nan 8.270 nan 0.000 0.430 90 R N -0.087 120.409 120.500 -0.007 0.000 2.092 90 R HA -0.097 4.243 4.340 -0.001 0.000 0.231 90 R C 1.941 178.238 176.300 -0.006 0.000 1.119 90 R CA 0.725 56.822 56.100 -0.005 0.000 0.970 90 R CB -0.234 30.065 30.300 -0.002 0.000 0.864 90 R HN 0.271 nan 8.270 nan 0.000 0.440 91 L N 1.281 122.500 121.223 -0.006 0.000 1.994 91 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 91 L C 2.444 179.308 176.870 -0.010 0.000 1.071 91 L CA 1.916 56.752 54.840 -0.007 0.000 0.745 91 L CB -0.610 41.445 42.059 -0.006 0.000 0.892 91 L HN 0.084 nan 8.230 nan 0.000 0.431 92 R N -0.648 119.844 120.500 -0.014 0.000 2.083 92 R HA -0.244 4.095 4.340 -0.001 0.000 0.237 92 R C 2.298 178.585 176.300 -0.022 0.000 1.137 92 R CA 1.785 57.874 56.100 -0.020 0.000 0.951 92 R CB -0.300 29.985 30.300 -0.025 0.000 0.851 92 R HN 0.478 nan 8.270 nan 0.000 0.434 93 E N 0.357 120.546 120.200 -0.019 0.000 2.058 93 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 93 E C 1.903 178.498 176.600 -0.010 0.000 0.997 93 E CA 1.585 57.975 56.400 -0.017 0.000 0.801 93 E CB -0.203 29.491 29.700 -0.009 0.000 0.746 93 E HN 0.407 nan 8.360 nan 0.000 0.450 94 L N -0.043 121.177 121.223 -0.006 0.000 2.083 94 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 94 L C 2.766 179.633 176.870 -0.005 0.000 1.083 94 L CA 1.485 56.324 54.840 -0.002 0.000 0.752 94 L CB -0.398 41.661 42.059 -0.001 0.000 0.899 94 L HN 0.137 nan 8.230 nan 0.000 0.433 95 R N 0.608 121.102 120.500 -0.010 0.000 2.081 95 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 95 R C 2.305 178.595 176.300 -0.016 0.000 1.131 95 R CA 1.361 57.454 56.100 -0.012 0.000 0.960 95 R CB -0.212 30.080 30.300 -0.014 0.000 0.856 95 R HN 0.283 nan 8.270 nan 0.000 0.436 96 L N 0.196 121.407 121.223 -0.020 0.000 2.017 96 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 96 L C 2.482 179.346 176.870 -0.010 0.000 1.073 96 L CA 1.104 55.930 54.840 -0.024 0.000 0.745 96 L CB -0.484 41.551 42.059 -0.039 0.000 0.894 96 L HN 0.094 nan 8.230 nan 0.000 0.432 97 V N 0.364 120.277 119.914 -0.001 0.000 2.332 97 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 97 V C 2.636 178.736 176.094 0.010 0.000 1.055 97 V CA 2.005 64.313 62.300 0.014 0.000 1.038 97 V CB -1.316 30.518 31.823 0.019 0.000 0.651 97 V HN 0.588 nan 8.190 nan 0.000 0.450 98 G N -0.262 108.538 108.800 0.002 0.000 2.421 98 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 98 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 98 G C 1.593 176.482 174.900 -0.018 0.000 1.171 98 G CA 0.930 46.029 45.100 -0.001 0.000 0.775 98 G HN 0.468 nan 8.290 nan 0.000 0.543 99 L N 0.628 121.831 121.223 -0.033 0.000 2.083 99 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 99 L C 3.391 180.199 176.870 -0.103 0.000 1.083 99 L CA 0.997 55.795 54.840 -0.069 0.000 0.752 99 L CB -0.335 41.685 42.059 -0.065 0.000 0.899 99 L HN 0.311 nan 8.230 nan 0.000 0.433 100 A N -0.077 122.711 122.820 -0.054 0.000 1.898 100 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 100 A C 2.234 179.792 177.584 -0.043 0.000 1.181 100 A CA 1.224 53.239 52.037 -0.038 0.000 0.620 100 A CB -0.603 18.418 19.000 0.037 0.000 0.819 100 A HN 0.350 nan 8.150 nan 0.000 0.442 101 L N -0.867 120.351 121.223 -0.008 0.000 2.141 101 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 101 L C 3.043 179.930 176.870 0.027 0.000 1.094 101 L CA 0.869 55.732 54.840 0.037 0.000 0.763 101 L CB -0.474 41.637 42.059 0.087 0.000 0.908 101 L HN 0.458 nan 8.230 nan 0.000 0.437 102 A N 0.061 122.866 122.820 -0.024 0.000 1.898 102 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 102 A C 2.535 180.069 177.584 -0.083 0.000 1.181 102 A CA 1.559 53.571 52.037 -0.042 0.000 0.620 102 A CB -0.584 18.376 19.000 -0.066 0.000 0.819 102 A HN 0.379 nan 8.150 nan 0.000 0.442 103 A N -0.935 121.779 122.820 -0.177 0.000 1.933 103 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 103 A C 2.303 179.861 177.584 -0.044 0.000 1.175 103 A CA 1.663 53.547 52.037 -0.255 0.000 0.628 103 A CB -1.249 17.356 19.000 -0.658 0.000 0.814 103 A HN 0.591 nan 8.150 nan 0.000 0.444 104 C N -0.925 118.350 119.300 -0.041 0.000 2.432 104 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 104 C C 2.678 177.683 174.990 0.025 0.000 1.249 104 C CA 1.209 60.181 59.018 -0.076 0.000 1.725 104 C CB -1.146 26.355 27.740 -0.398 0.000 2.028 104 C HN 0.804 nan 8.230 nan 0.000 0.477 105 E N 0.960 121.219 120.200 0.098 0.000 2.049 105 E HA -0.259 4.090 4.350 -0.001 0.000 0.198 105 E C 2.003 178.639 176.600 0.059 0.000 1.007 105 E CA 1.404 57.880 56.400 0.127 0.000 0.809 105 E CB -0.021 29.738 29.700 0.098 0.000 0.749 105 E HN 0.429 nan 8.360 nan 0.000 0.450 106 K N 0.410 120.823 120.400 0.023 0.000 2.097 106 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 106 K C 2.374 178.993 176.600 0.032 0.000 1.049 106 K CA 1.157 57.435 56.287 -0.016 0.000 0.933 106 K CB -0.516 31.951 32.500 -0.056 0.000 0.717 106 K HN 0.063 nan 8.250 nan 0.000 0.442 107 S N 1.051 116.821 115.700 0.116 0.000 2.356 107 S HA -0.091 4.379 4.470 -0.001 0.000 0.223 107 S C 2.200 176.953 174.600 0.256 0.000 1.032 107 S CA 1.183 59.507 58.200 0.206 0.000 1.005 107 S CB -0.254 63.162 63.200 0.361 0.000 0.867 107 S HN 0.013 nan 8.310 nan 0.000 0.449 108 V N 1.897 121.963 119.914 0.254 0.000 2.490 108 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 108 V C 2.417 178.489 176.094 -0.036 0.000 1.061 108 V CA 1.550 63.931 62.300 0.135 0.000 1.064 108 V CB -0.715 31.090 31.823 -0.030 0.000 0.670 108 V HN 0.490 nan 8.190 nan 0.000 0.461 109 Q N -0.552 119.247 119.800 -0.001 0.000 2.119 109 Q HA -0.130 4.210 4.340 -0.001 0.000 0.201 109 Q C 2.265 178.354 176.000 0.148 0.000 0.972 109 Q CA 1.607 57.456 55.803 0.076 0.000 0.847 109 Q CB -0.174 28.621 28.738 0.096 0.000 0.903 109 Q HN 0.584 nan 8.270 nan 0.000 0.433 110 I N -0.162 120.453 120.570 0.075 0.000 2.252 110 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 110 I C 2.158 178.359 176.117 0.139 0.000 1.102 110 I CA 0.720 62.059 61.300 0.065 0.000 1.385 110 I CB -0.190 37.815 38.000 0.008 0.000 1.064 110 I HN 0.035 nan 8.210 nan 0.000 0.414 111 V N 0.199 120.223 119.914 0.183 0.000 2.295 111 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 111 V C 2.332 178.627 176.094 0.335 0.000 1.049 111 V CA 1.902 64.344 62.300 0.238 0.000 1.024 111 V CB -0.777 31.239 31.823 0.321 0.000 0.648 111 V HN 0.289 nan 8.190 nan 0.000 0.447 112 Y N 0.594 120.984 120.300 0.150 0.000 2.181 112 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 112 Y C 2.577 178.550 175.900 0.123 0.000 1.146 112 Y CA 1.562 59.744 58.100 0.136 0.000 1.164 112 Y CB -0.727 37.843 38.460 0.183 0.000 0.982 112 Y HN 0.347 nan 8.280 nan 0.000 0.515 113 E N 0.369 120.773 120.200 0.340 0.000 2.110 113 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 113 E C 2.129 178.829 176.600 0.167 0.000 0.988 113 E CA 1.446 58.010 56.400 0.273 0.000 0.804 113 E CB -0.041 29.864 29.700 0.341 0.000 0.745 113 E HN 0.343 nan 8.360 nan 0.000 0.458 114 R N -0.655 119.928 120.500 0.138 0.000 2.100 114 R HA 0.109 4.449 4.340 -0.001 0.000 0.220 114 R C 1.401 177.726 176.300 0.040 0.000 1.091 114 R CA 1.248 57.395 56.100 0.079 0.000 0.986 114 R CB 0.025 30.362 30.300 0.063 0.000 0.888 114 R HN 0.126 nan 8.270 nan 0.000 0.444 115 N N -0.208 118.513 118.700 0.034 0.000 2.322 115 N HA 0.094 4.834 4.740 -0.001 0.000 0.181 115 N C 0.937 176.372 175.510 -0.126 0.000 1.088 115 N CA 0.547 53.570 53.050 -0.045 0.000 0.885 115 N CB 0.573 39.027 38.487 -0.055 0.000 1.013 115 N HN 0.104 nan 8.380 nan 0.000 0.472 116 L N 0.625 121.783 121.223 -0.109 0.000 2.667 116 L HA 0.325 4.664 4.340 -0.001 0.000 0.232 116 L C 0.076 176.898 176.870 -0.080 0.000 1.138 116 L CA -0.044 54.697 54.840 -0.165 0.000 0.921 116 L CB -0.004 41.921 42.059 -0.224 0.000 1.180 116 L HN 0.092 nan 8.230 nan 0.000 0.487 117 R N -0.919 119.560 120.500 -0.034 0.000 2.707 117 R HA 0.598 4.938 4.340 -0.001 0.000 0.272 117 R C -3.088 173.207 176.300 -0.008 0.000 1.011 117 R CA -1.913 54.178 56.100 -0.016 0.000 0.893 117 R CB 0.373 30.679 30.300 0.010 0.000 1.233 117 R HN -0.299 nan 8.270 nan 0.000 0.464 118 P HA -0.005 nan 4.420 nan 0.000 0.267 118 P C 0.438 177.744 177.300 0.010 0.000 1.200 118 P CA 0.345 63.441 63.100 -0.005 0.000 0.772 118 P CB 0.718 32.414 31.700 -0.007 0.000 0.855 119 A N 3.194 126.020 122.820 0.010 0.000 1.948 119 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 119 A C 1.866 179.467 177.584 0.028 0.000 1.177 119 A CA 2.062 54.111 52.037 0.020 0.000 0.636 119 A CB -1.157 17.851 19.000 0.014 0.000 0.815 119 A HN 0.764 nan 8.150 nan 0.000 0.449 120 E N -0.776 119.436 120.200 0.020 0.000 2.265 120 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 120 E C 1.040 177.658 176.600 0.030 0.000 0.996 120 E CA 1.088 57.502 56.400 0.023 0.000 0.832 120 E CB -0.093 29.614 29.700 0.012 0.000 0.756 120 E HN 0.335 nan 8.360 nan 0.000 0.491 121 K N 0.770 121.187 120.400 0.028 0.000 2.374 121 K HA 0.155 4.475 4.320 -0.001 0.000 0.196 121 K C 0.068 176.705 176.600 0.063 0.000 1.023 121 K CA 0.134 56.438 56.287 0.028 0.000 1.103 121 K CB 0.450 32.955 32.500 0.009 0.000 0.848 121 K HN 0.294 nan 8.250 nan 0.000 0.528 122 Q N 0.510 120.362 119.800 0.087 0.000 2.288 122 Q HA 0.087 4.427 4.340 -0.001 0.000 0.254 122 Q C -0.738 175.382 176.000 0.200 0.000 0.932 122 Q CA -0.125 55.759 55.803 0.136 0.000 0.902 122 Q CB 0.817 29.619 28.738 0.107 0.000 1.203 122 Q HN 0.052 nan 8.270 nan 0.000 0.415 123 H N 0.928 120.072 119.070 0.123 0.000 2.638 123 H HA 0.281 4.837 4.556 -0.001 0.000 0.303 123 H C 0.929 176.352 175.328 0.157 0.000 1.034 123 H CA -0.167 55.957 56.048 0.127 0.000 1.225 123 H CB 0.974 30.811 29.762 0.125 0.000 1.394 123 H HN 0.797 nan 8.280 nan 0.000 0.477 124 G N 4.940 113.676 108.800 -0.106 0.000 2.476 124 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 124 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 124 G C -0.794 173.989 174.900 -0.195 0.000 1.164 124 G CA 0.513 45.536 45.100 -0.128 0.000 0.768 124 G HN 0.504 nan 8.290 nan 0.000 0.560 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 1.527 178.817 177.300 -0.017 0.000 1.148 125 P CA 0.974 63.946 63.100 -0.214 0.000 0.822 125 P CB -0.149 31.392 31.700 -0.265 0.000 0.784 126 W N 0.258 121.476 121.300 -0.137 0.000 2.379 126 W HA -0.121 4.539 4.660 -0.000 0.000 0.307 126 W C 1.526 178.044 176.519 -0.002 0.000 1.200 126 W CA 0.823 58.179 57.345 0.019 0.000 1.297 126 W CB -0.761 28.775 29.460 0.127 0.000 1.140 126 W HN -0.161 nan 8.180 nan 0.000 0.507 127 L N 0.994 122.144 121.223 -0.122 0.000 2.083 127 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 127 L C 2.562 179.296 176.870 -0.226 0.000 1.083 127 L CA 1.734 56.435 54.840 -0.232 0.000 0.752 127 L CB -0.803 41.213 42.059 -0.071 0.000 0.899 127 L HN 0.005 nan 8.230 nan 0.000 0.433 128 E N -0.408 119.700 120.200 -0.152 0.000 2.077 128 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 128 E C 2.239 178.750 176.600 -0.147 0.000 0.989 128 E CA 0.908 57.233 56.400 -0.125 0.000 0.800 128 E CB -0.116 29.533 29.700 -0.086 0.000 0.746 128 E HN 0.359 nan 8.360 nan 0.000 0.452 129 R N 0.986 121.382 120.500 -0.173 0.000 2.070 129 R HA -0.138 4.201 4.340 -0.001 0.000 0.233 129 R C 2.320 178.460 176.300 -0.267 0.000 1.137 129 R CA 1.437 57.432 56.100 -0.175 0.000 0.945 129 R CB -0.238 29.988 30.300 -0.124 0.000 0.845 129 R HN 0.022 nan 8.270 nan 0.000 0.430 130 V N 0.585 120.214 119.914 -0.475 0.000 2.407 130 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 130 V C 2.437 178.380 176.094 -0.252 0.000 1.055 130 V CA 2.011 64.042 62.300 -0.448 0.000 1.049 130 V CB -0.994 30.429 31.823 -0.666 0.000 0.662 130 V HN 0.688 nan 8.190 nan 0.000 0.455 131 G N 0.149 108.814 108.800 -0.225 0.000 2.442 131 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.219 131 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.219 131 G C 1.609 176.441 174.900 -0.113 0.000 1.141 131 G CA 0.975 45.982 45.100 -0.154 0.000 0.763 131 G HN 0.587 nan 8.290 nan 0.000 0.554 132 G N 0.113 108.850 108.800 -0.105 0.000 2.402 132 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.216 132 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.216 132 G C 1.791 176.662 174.900 -0.049 0.000 1.162 132 G CA 0.983 46.046 45.100 -0.062 0.000 0.777 132 G HN 0.509 nan 8.290 nan 0.000 0.539 133 Q N -0.647 119.107 119.800 -0.077 0.000 2.124 133 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 133 Q C 2.455 178.416 176.000 -0.064 0.000 0.977 133 Q CA 0.960 56.722 55.803 -0.068 0.000 0.850 133 Q CB -0.237 28.447 28.738 -0.089 0.000 0.901 133 Q HN 0.419 nan 8.270 nan 0.000 0.429 134 L N 0.813 121.997 121.223 -0.065 0.000 2.046 134 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 134 L C 2.118 179.007 176.870 0.032 0.000 1.077 134 L CA 1.799 56.619 54.840 -0.035 0.000 0.747 134 L CB -0.407 41.651 42.059 -0.001 0.000 0.896 134 L HN 0.132 nan 8.230 nan 0.000 0.432 135 Q N -0.280 119.553 119.800 0.055 0.000 2.119 135 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 135 Q C 2.295 178.380 176.000 0.142 0.000 0.972 135 Q CA 1.591 57.498 55.803 0.173 0.000 0.847 135 Q CB -0.599 28.223 28.738 0.140 0.000 0.903 135 Q HN 0.675 nan 8.270 nan 0.000 0.433 136 A N 1.138 123.990 122.820 0.053 0.000 1.873 136 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 136 A C 2.364 179.939 177.584 -0.015 0.000 1.186 136 A CA 1.836 53.893 52.037 0.034 0.000 0.616 136 A CB -0.729 18.275 19.000 0.007 0.000 0.823 136 A HN 0.354 nan 8.150 nan 0.000 0.442 137 A N -1.183 121.585 122.820 -0.087 0.000 1.865 137 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 137 A C 2.091 179.545 177.584 -0.217 0.000 1.191 137 A CA 1.815 53.745 52.037 -0.177 0.000 0.623 137 A CB -0.922 17.905 19.000 -0.287 0.000 0.826 137 A HN 0.569 nan 8.150 nan 0.000 0.444 138 Y N 0.241 120.421 120.300 -0.199 0.000 2.352 138 Y HA 0.008 4.558 4.550 -0.001 0.000 0.292 138 Y C 2.702 178.328 175.900 -0.458 0.000 1.136 138 Y CA 0.385 58.199 58.100 -0.475 0.000 1.227 138 Y CB -0.964 36.914 38.460 -0.971 0.000 0.991 138 Y HN 0.319 nan 8.280 nan 0.000 0.545 139 G N -0.308 108.473 108.800 -0.032 0.000 2.402 139 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 139 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 139 G C 1.637 176.607 174.900 0.117 0.000 1.162 139 G CA 0.733 45.962 45.100 0.215 0.000 0.777 139 G HN 0.244 nan 8.290 nan 0.000 0.539 140 E N 0.483 120.710 120.200 0.046 0.000 2.051 140 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 140 E C 2.705 179.316 176.600 0.020 0.000 0.991 140 E CA 0.464 56.879 56.400 0.025 0.000 0.799 140 E CB -0.376 29.322 29.700 -0.003 0.000 0.748 140 E HN 0.414 nan 8.360 nan 0.000 0.449 141 L N 0.831 122.058 121.223 0.008 0.000 2.042 141 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 141 L C 2.635 179.524 176.870 0.031 0.000 1.076 141 L CA 1.326 56.174 54.840 0.014 0.000 0.749 141 L CB -0.338 41.747 42.059 0.044 0.000 0.893 141 L HN 0.092 nan 8.230 nan 0.000 0.432 142 E N -0.219 120.025 120.200 0.074 0.000 2.058 142 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 142 E C 2.213 178.854 176.600 0.067 0.000 0.997 142 E CA 1.396 57.860 56.400 0.106 0.000 0.801 142 E CB -0.007 29.851 29.700 0.264 0.000 0.746 142 E HN 0.318 nan 8.360 nan 0.000 0.450 143 Q N 0.364 120.204 119.800 0.067 0.000 2.084 143 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 143 Q C 2.064 178.073 176.000 0.015 0.000 0.978 143 Q CA 1.223 57.051 55.803 0.041 0.000 0.844 143 Q CB -0.336 28.427 28.738 0.042 0.000 0.898 143 Q HN 0.373 nan 8.270 nan 0.000 0.426 144 E N 0.325 120.528 120.200 0.006 0.000 2.051 144 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 144 E C 2.068 178.649 176.600 -0.030 0.000 0.991 144 E CA 0.736 57.127 56.400 -0.015 0.000 0.799 144 E CB -0.072 29.614 29.700 -0.023 0.000 0.748 144 E HN 0.200 nan 8.360 nan 0.000 0.449 145 L N 1.312 122.515 121.223 -0.034 0.000 2.141 145 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 145 L C 2.386 179.233 176.870 -0.038 0.000 1.094 145 L CA 1.270 56.077 54.840 -0.055 0.000 0.763 145 L CB -0.604 41.417 42.059 -0.064 0.000 0.908 145 L HN 0.037 nan 8.230 nan 0.000 0.437 146 Q N -0.364 119.426 119.800 -0.017 0.000 2.079 146 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 146 Q C 2.271 178.262 176.000 -0.016 0.000 0.974 146 Q CA 1.339 57.135 55.803 -0.012 0.000 0.840 146 Q CB -0.224 28.516 28.738 0.004 0.000 0.898 146 Q HN 0.500 nan 8.270 nan 0.000 0.430 147 K N 0.339 120.730 120.400 -0.015 0.000 2.026 147 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 147 K C 0.720 177.305 176.600 -0.025 0.000 1.048 147 K CA 0.948 57.225 56.287 -0.016 0.000 0.929 147 K CB 0.215 32.707 32.500 -0.013 0.000 0.713 147 K HN 0.031 nan 8.250 nan 0.000 0.439 148 Q N 0.895 120.674 119.800 -0.034 0.000 2.444 148 Q HA 0.307 4.647 4.340 -0.001 0.000 0.251 148 Q C -2.670 173.293 176.000 -0.062 0.000 0.939 148 Q CA -2.277 53.501 55.803 -0.043 0.000 0.740 148 Q CB 2.115 30.829 28.738 -0.041 0.000 1.308 148 Q HN 0.002 nan 8.270 nan 0.000 0.461 149 P HA 0.024 nan 4.420 nan 0.000 0.269 149 P C -0.704 176.528 177.300 -0.113 0.000 1.209 149 P CA 0.089 63.139 63.100 -0.083 0.000 0.776 149 P CB 0.625 32.288 31.700 -0.063 0.000 0.876 150 L N 4.287 125.402 121.223 -0.181 0.000 2.371 150 L HA 0.320 4.660 4.340 -0.001 0.000 0.272 150 L C -1.534 175.267 176.870 -0.115 0.000 1.124 150 L CA -1.907 52.785 54.840 -0.247 0.000 0.816 150 L CB 0.062 41.728 42.059 -0.654 0.000 1.129 150 L HN 0.294 nan 8.230 nan 0.000 0.448 151 P HA 0.113 nan 4.420 nan 0.000 0.271 151 P C -0.962 176.377 177.300 0.064 0.000 1.218 151 P CA -0.295 62.804 63.100 -0.003 0.000 0.780 151 P CB 0.644 32.351 31.700 0.013 0.000 0.901 152 R N 1.995 122.470 120.500 -0.041 0.000 2.724 152 R HA 0.229 4.569 4.340 -0.001 0.000 0.284 152 R C -0.532 175.777 176.300 0.015 0.000 1.481 152 R CA -0.257 55.730 56.100 -0.188 0.000 1.652 152 R CB 0.521 30.375 30.300 -0.744 0.000 1.175 152 R HN 0.401 nan 8.270 nan 0.000 0.613 153 D N 0.319 120.801 120.400 0.136 0.000 2.501 153 D HA 0.155 4.795 4.640 -0.001 0.000 0.224 153 D C 1.339 177.725 176.300 0.143 0.000 1.202 153 D CA 0.359 54.429 54.000 0.116 0.000 0.829 153 D CB 1.494 42.337 40.800 0.071 0.000 1.023 153 D HN 0.673 nan 8.370 nan 0.000 0.499 154 G N 1.306 110.234 108.800 0.212 0.000 2.279 154 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 154 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 154 G C 0.616 175.587 174.900 0.118 0.000 1.015 154 G CA 0.349 45.532 45.100 0.139 0.000 0.621 154 G HN 0.474 nan 8.290 nan 0.000 0.506 155 S N 0.110 115.888 115.700 0.129 0.000 2.722 155 S HA 0.884 5.354 4.470 -0.001 0.000 0.292 155 S C -0.323 174.373 174.600 0.159 0.000 1.135 155 S CA -0.700 57.570 58.200 0.117 0.000 1.003 155 S CB 2.420 65.673 63.200 0.088 0.000 1.067 155 S HN 0.796 nan 8.310 nan 0.000 0.546 156 L N 0.417 121.730 121.223 0.151 0.000 2.371 156 L HA 0.770 5.110 4.340 -0.001 0.000 0.262 156 L C 0.581 177.532 176.870 0.136 0.000 1.006 156 L CA -0.825 54.128 54.840 0.189 0.000 0.818 156 L CB 2.345 44.548 42.059 0.240 0.000 1.354 156 L HN 0.966 nan 8.230 nan 0.000 0.415 157 G N -0.438 108.442 108.800 0.133 0.000 2.667 157 G HA2 0.344 4.304 3.960 -0.001 0.000 0.310 157 G HA3 0.344 4.304 3.960 -0.001 0.000 0.310 157 G C -0.027 174.927 174.900 0.091 0.000 1.259 157 G CA -0.184 44.966 45.100 0.083 0.000 1.019 157 G HN 0.501 nan 8.290 nan 0.000 0.496 158 Q N -0.416 119.420 119.800 0.060 0.000 2.167 158 Q HA 0.029 4.368 4.340 -0.001 0.000 0.202 158 Q C 2.553 178.594 176.000 0.069 0.000 0.970 158 Q CA 2.268 58.107 55.803 0.060 0.000 0.855 158 Q CB -0.459 28.301 28.738 0.036 0.000 0.911 158 Q HN 0.582 nan 8.270 nan 0.000 0.438 159 A N -0.468 122.378 122.820 0.043 0.000 1.898 159 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 159 A C 2.257 179.873 177.584 0.053 0.000 1.181 159 A CA 1.574 53.624 52.037 0.021 0.000 0.620 159 A CB -1.290 17.690 19.000 -0.034 0.000 0.819 159 A HN 0.515 nan 8.150 nan 0.000 0.442 160 G N 0.047 108.894 108.800 0.079 0.000 2.421 160 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 160 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 160 G C 1.539 176.695 174.900 0.425 0.000 1.171 160 G CA 1.124 46.376 45.100 0.253 0.000 0.775 160 G HN 0.467 nan 8.290 nan 0.000 0.543 161 I N 0.917 121.691 120.570 0.341 0.000 2.142 161 I HA -0.180 3.989 4.170 -0.001 0.000 0.240 161 I C 3.037 179.343 176.117 0.316 0.000 1.078 161 I CA 1.295 62.827 61.300 0.387 0.000 1.343 161 I CB -0.269 37.850 38.000 0.199 0.000 1.046 161 I HN 0.098 nan 8.210 nan 0.000 0.405 162 S N 0.715 116.530 115.700 0.192 0.000 2.383 162 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 162 S C 1.871 176.578 174.600 0.177 0.000 1.026 162 S CA 1.131 59.414 58.200 0.139 0.000 0.981 162 S CB -0.373 62.877 63.200 0.083 0.000 0.818 162 S HN 0.299 nan 8.310 nan 0.000 0.472 163 L N 2.066 123.411 121.223 0.203 0.000 2.017 163 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 163 L C 2.333 179.402 176.870 0.331 0.000 1.073 163 L CA 2.018 57.001 54.840 0.237 0.000 0.745 163 L CB -1.177 40.991 42.059 0.180 0.000 0.894 163 L HN 0.227 nan 8.230 nan 0.000 0.432 164 A N -1.096 121.942 122.820 0.364 0.000 1.877 164 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 164 A C 2.285 180.097 177.584 0.378 0.000 1.186 164 A CA 1.968 54.189 52.037 0.307 0.000 0.620 164 A CB -1.178 17.854 19.000 0.052 0.000 0.822 164 A HN 0.310 nan 8.150 nan 0.000 0.443 165 V N -0.138 120.024 119.914 0.412 0.000 2.392 165 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 165 V C 3.024 179.261 176.094 0.240 0.000 1.059 165 V CA 1.980 64.461 62.300 0.302 0.000 1.051 165 V CB -1.147 30.768 31.823 0.153 0.000 0.658 165 V HN 0.638 nan 8.190 nan 0.000 0.455 166 A N -0.425 122.539 122.820 0.241 0.000 1.855 166 A HA -0.257 4.062 4.320 -0.001 0.000 0.215 166 A C 2.179 179.988 177.584 0.375 0.000 1.191 166 A CA 1.776 53.972 52.037 0.265 0.000 0.613 166 A CB -0.917 18.222 19.000 0.232 0.000 0.829 166 A HN 0.735 nan 8.150 nan 0.000 0.442 167 W N 1.374 122.801 121.300 0.211 0.000 2.318 167 W HA -0.206 4.454 4.660 -0.000 0.000 0.313 167 W C 2.101 178.598 176.519 -0.037 0.000 1.221 167 W CA 2.251 59.605 57.345 0.014 0.000 1.266 167 W CB -0.494 28.928 29.460 -0.063 0.000 1.150 167 W HN 0.384 nan 8.180 nan 0.000 0.496 168 S N 0.633 116.400 115.700 0.111 0.000 2.368 168 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 168 S C 1.478 176.049 174.600 -0.048 0.000 1.030 168 S CA 1.648 59.846 58.200 -0.003 0.000 0.999 168 S CB -1.012 62.281 63.200 0.155 0.000 0.844 168 S HN 0.369 nan 8.310 nan 0.000 0.459 169 F N 2.667 122.583 119.950 -0.056 0.000 2.102 169 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 169 F C 2.389 178.133 175.800 -0.093 0.000 1.105 169 F CA 1.402 59.373 58.000 -0.048 0.000 1.239 169 F CB -0.761 38.224 39.000 -0.024 0.000 0.991 169 F HN 0.078 nan 8.300 nan 0.000 0.474 170 S N 0.154 115.713 115.700 -0.235 0.000 2.368 170 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 170 S C 1.828 176.140 174.600 -0.481 0.000 1.030 170 S CA 1.307 59.312 58.200 -0.324 0.000 0.999 170 S CB -0.357 62.737 63.200 -0.176 0.000 0.844 170 S HN 0.453 nan 8.310 nan 0.000 0.459 171 Q N 0.492 119.887 119.800 -0.676 0.000 2.167 171 Q HA 0.102 4.442 4.340 -0.001 0.000 0.202 171 Q C 2.008 177.814 176.000 -0.323 0.000 0.970 171 Q CA 0.826 56.283 55.803 -0.576 0.000 0.855 171 Q CB -0.483 27.859 28.738 -0.660 0.000 0.911 171 Q HN 0.585 nan 8.270 nan 0.000 0.438 172 M N -1.244 118.171 119.600 -0.309 0.000 2.236 172 M HA -0.026 4.453 4.480 -0.001 0.000 0.266 172 M C 1.055 177.208 176.300 -0.244 0.000 1.070 172 M CA 1.117 56.287 55.300 -0.217 0.000 1.137 172 M CB 0.325 32.839 32.600 -0.144 0.000 1.378 172 M HN 0.060 nan 8.290 nan 0.000 0.426 173 M N -0.373 118.979 119.600 -0.413 0.000 2.338 173 M HA 0.204 4.683 4.480 -0.001 0.000 0.276 173 M C 0.571 176.738 176.300 -0.222 0.000 1.057 173 M CA 0.504 55.597 55.300 -0.345 0.000 1.079 173 M CB 0.740 33.016 32.600 -0.540 0.000 1.547 173 M HN 0.240 nan 8.290 nan 0.000 0.549 174 V N -2.194 117.606 119.914 -0.191 0.000 2.656 174 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 174 V C 1.213 177.345 176.094 0.064 0.000 1.181 174 V CA -0.091 62.182 62.300 -0.046 0.000 1.250 174 V CB -0.603 31.222 31.823 0.003 0.000 1.468 174 V HN 0.114 nan 8.190 nan 0.000 0.651 175 A N 1.713 124.537 122.820 0.008 0.000 1.972 175 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 175 A C 1.956 179.602 177.584 0.104 0.000 1.169 175 A CA 1.960 54.036 52.037 0.064 0.000 0.635 175 A CB -0.425 18.561 19.000 -0.023 0.000 0.810 175 A HN 0.860 nan 8.150 nan 0.000 0.446 176 D N -0.644 119.770 120.400 0.023 0.000 2.311 176 D HA -0.193 4.446 4.640 -0.001 0.000 0.212 176 D C 1.089 177.349 176.300 -0.067 0.000 0.972 176 D CA 0.952 54.945 54.000 -0.012 0.000 0.887 176 D CB -0.363 40.419 40.800 -0.028 0.000 0.915 176 D HN 0.436 nan 8.370 nan 0.000 0.497 177 Q N -0.546 119.171 119.800 -0.137 0.000 2.444 177 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 177 Q C -0.262 175.294 176.000 -0.740 0.000 0.948 177 Q CA 0.265 55.804 55.803 -0.440 0.000 0.946 177 Q CB 0.132 28.509 28.738 -0.602 0.000 1.027 177 Q HN 0.370 nan 8.270 nan 0.000 0.513 178 F N 0.376 120.323 119.950 -0.005 0.000 2.563 178 F HA 0.392 4.918 4.527 -0.001 0.000 0.316 178 F C 0.389 176.185 175.800 -0.006 0.000 1.076 178 F CA -1.195 56.817 58.000 0.019 0.000 0.921 178 F CB 1.273 40.270 39.000 -0.006 0.000 1.209 178 F HN -0.228 nan 8.300 nan 0.000 0.462 179 N N 1.886 120.682 118.700 0.159 0.000 2.443 179 N HA 0.358 5.098 4.740 -0.001 0.000 0.293 179 N C -2.103 173.462 175.510 0.092 0.000 1.159 179 N CA -1.704 51.389 53.050 0.072 0.000 0.904 179 N CB 1.365 39.855 38.487 0.006 0.000 1.214 179 N HN 0.200 nan 8.380 nan 0.000 0.513 180 P HA -0.076 nan 4.420 nan 0.000 0.216 180 P C 1.152 178.477 177.300 0.042 0.000 1.150 180 P CA 1.210 64.346 63.100 0.060 0.000 0.843 180 P CB 0.125 31.846 31.700 0.035 0.000 0.787 181 G N -1.359 107.442 108.800 0.002 0.000 2.813 181 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.209 181 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.209 181 G C 0.515 175.362 174.900 -0.090 0.000 1.150 181 G CA -0.073 45.007 45.100 -0.033 0.000 0.785 181 G HN 0.318 nan 8.290 nan 0.000 0.535 182 Q N -0.269 119.453 119.800 -0.129 0.000 2.352 182 Q HA 0.299 4.638 4.340 -0.001 0.000 0.260 182 Q C -0.331 175.489 176.000 -0.300 0.000 0.976 182 Q CA -0.662 54.883 55.803 -0.430 0.000 0.881 182 Q CB 0.457 28.820 28.738 -0.625 0.000 1.235 182 Q HN 0.299 nan 8.270 nan 0.000 0.419 183 F N 0.527 120.515 119.950 0.063 0.000 2.866 183 F HA -0.206 4.320 4.527 -0.001 0.000 0.254 183 F C -1.578 174.096 175.800 -0.211 0.000 1.009 183 F CA 0.206 58.173 58.000 -0.056 0.000 0.907 183 F CB -1.525 37.443 39.000 -0.053 0.000 0.859 183 F HN 0.581 nan 8.300 nan 0.000 0.842 184 P HA -0.229 nan 4.420 nan 0.000 0.216 184 P C 1.544 178.770 177.300 -0.123 0.000 1.150 184 P CA 2.336 65.382 63.100 -0.089 0.000 0.837 184 P CB 0.115 31.784 31.700 -0.052 0.000 0.786 185 A N -0.116 122.657 122.820 -0.078 0.000 1.930 185 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 185 A C 2.487 179.993 177.584 -0.130 0.000 1.175 185 A CA 1.558 53.551 52.037 -0.075 0.000 0.627 185 A CB -1.535 17.444 19.000 -0.034 0.000 0.815 185 A HN 0.057 nan 8.150 nan 0.000 0.443 186 V N 0.126 119.913 119.914 -0.210 0.000 2.307 186 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 186 V C 2.637 178.299 176.094 -0.719 0.000 1.045 186 V CA 2.240 64.330 62.300 -0.350 0.000 1.024 186 V CB -0.827 30.763 31.823 -0.388 0.000 0.651 186 V HN 0.678 nan 8.190 nan 0.000 0.449 187 R N 0.365 120.212 120.500 -1.089 0.000 2.091 187 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 187 R C 2.337 178.348 176.300 -0.482 0.000 1.136 187 R CA 1.940 57.331 56.100 -1.183 0.000 0.959 187 R CB -0.818 29.085 30.300 -0.661 0.000 0.856 187 R HN 0.534 nan 8.270 nan 0.000 0.437 188 G N 0.137 108.770 108.800 -0.278 0.000 2.421 188 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.216 188 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.216 188 G C 1.252 176.108 174.900 -0.074 0.000 1.171 188 G CA 0.697 45.721 45.100 -0.128 0.000 0.775 188 G HN 0.413 nan 8.290 nan 0.000 0.543 189 F N 2.357 122.214 119.950 -0.155 0.000 2.146 189 F HA 0.148 4.674 4.527 -0.001 0.000 0.298 189 F C 2.803 178.575 175.800 -0.046 0.000 1.096 189 F CA 1.187 59.151 58.000 -0.060 0.000 1.275 189 F CB -0.334 38.624 39.000 -0.070 0.000 1.008 189 F HN 0.229 nan 8.300 nan 0.000 0.480 190 A N 0.170 122.900 122.820 -0.149 0.000 1.883 190 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 190 A C 2.128 179.563 177.584 -0.249 0.000 1.186 190 A CA 2.027 53.956 52.037 -0.180 0.000 0.624 190 A CB -1.003 17.980 19.000 -0.028 0.000 0.822 190 A HN 0.550 nan 8.150 nan 0.000 0.444 191 E N -1.883 118.217 120.200 -0.167 0.000 2.204 191 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 191 E C 1.779 178.271 176.600 -0.180 0.000 0.990 191 E CA 1.356 57.685 56.400 -0.119 0.000 0.821 191 E CB -0.257 29.412 29.700 -0.052 0.000 0.750 191 E HN 0.856 nan 8.360 nan 0.000 0.477 192 Y N 0.944 121.031 120.300 -0.354 0.000 2.153 192 Y HA -0.090 4.459 4.550 -0.002 0.000 0.289 192 Y C 2.193 177.800 175.900 -0.488 0.000 1.127 192 Y CA 1.331 59.206 58.100 -0.374 0.000 1.131 192 Y CB -0.536 37.676 38.460 -0.414 0.000 0.995 192 Y HN -0.046 nan 8.280 nan 0.000 0.505 193 A N 0.720 122.952 122.820 -0.979 0.000 1.940 193 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 193 A C 2.019 178.929 177.584 -1.123 0.000 1.176 193 A CA 1.855 53.167 52.037 -1.209 0.000 0.631 193 A CB -0.651 17.584 19.000 -1.275 0.000 0.814 193 A HN 0.571 nan 8.150 nan 0.000 0.446 194 E N -0.178 119.568 120.200 -0.757 0.000 2.333 194 E HA -0.135 4.215 4.350 -0.001 0.000 0.198 194 E C 1.338 177.817 176.600 -0.202 0.000 1.007 194 E CA 0.746 56.923 56.400 -0.371 0.000 0.845 194 E CB -0.105 29.507 29.700 -0.147 0.000 0.766 194 E HN 0.599 nan 8.360 nan 0.000 0.507 195 Q N -0.204 119.414 119.800 -0.303 0.000 2.319 195 Q HA 0.187 4.527 4.340 -0.001 0.000 0.202 195 Q C 0.701 176.578 176.000 -0.205 0.000 0.896 195 Q CA -0.064 55.619 55.803 -0.199 0.000 0.942 195 Q CB 0.309 28.939 28.738 -0.181 0.000 1.083 195 Q HN 0.274 nan 8.270 nan 0.000 0.510 196 L N 1.303 122.365 121.223 -0.269 0.000 2.436 196 L HA 0.095 4.435 4.340 -0.001 0.000 0.265 196 L C -1.205 175.659 176.870 -0.011 0.000 1.168 196 L CA -1.580 53.156 54.840 -0.173 0.000 0.815 196 L CB 0.266 42.209 42.059 -0.193 0.000 1.109 196 L HN -0.097 nan 8.230 nan 0.000 0.462 197 P HA -0.217 nan 4.420 nan 0.000 0.216 197 P C 1.666 178.998 177.300 0.054 0.000 1.157 197 P CA 0.955 64.070 63.100 0.026 0.000 0.880 197 P CB 0.228 31.939 31.700 0.019 0.000 0.791 198 V N -1.974 117.986 119.914 0.077 0.000 2.490 198 V HA -0.221 3.899 4.120 -0.001 0.000 0.250 198 V C 1.941 178.049 176.094 0.024 0.000 1.061 198 V CA 1.712 64.043 62.300 0.051 0.000 1.064 198 V CB -1.060 30.790 31.823 0.046 0.000 0.670 198 V HN -0.066 nan 8.190 nan 0.000 0.461 199 F N -0.432 119.497 119.950 -0.035 0.000 2.234 199 F HA 0.027 4.554 4.527 0.000 0.000 0.296 199 F C 2.031 177.818 175.800 -0.021 0.000 1.089 199 F CA 1.467 59.449 58.000 -0.030 0.000 1.343 199 F CB -0.233 38.729 39.000 -0.063 0.000 1.040 199 F HN 0.088 nan 8.300 nan 0.000 0.498 200 L N -0.791 120.520 121.223 0.147 0.000 2.141 200 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 200 L C 2.408 179.307 176.870 0.048 0.000 1.094 200 L CA 1.064 55.950 54.840 0.077 0.000 0.763 200 L CB -0.808 41.277 42.059 0.043 0.000 0.908 200 L HN 0.087 nan 8.230 nan 0.000 0.437 201 A N -1.378 121.462 122.820 0.034 0.000 2.238 201 A HA 0.036 4.356 4.320 -0.001 0.000 0.208 201 A C 0.898 178.486 177.584 0.007 0.000 1.177 201 A CA 0.710 52.757 52.037 0.017 0.000 0.804 201 A CB -0.257 18.749 19.000 0.010 0.000 0.823 201 A HN 0.302 nan 8.150 nan 0.000 0.482 202 T N 2.292 116.843 114.554 -0.006 0.000 3.504 202 T HA 0.298 4.647 4.350 -0.001 0.000 0.286 202 T C -2.982 171.715 174.700 -0.005 0.000 1.530 202 T CA -1.029 61.054 62.100 -0.030 0.000 1.652 202 T CB 1.104 69.906 68.868 -0.110 0.000 0.895 202 T HN 0.235 nan 8.240 nan 0.000 0.674 203 P HA 0.286 nan 4.420 nan 0.000 0.271 203 P C 0.762 178.104 177.300 0.070 0.000 1.218 203 P CA -0.258 62.879 63.100 0.062 0.000 0.780 203 P CB 1.094 32.831 31.700 0.062 0.000 0.901 204 A N 2.791 125.664 122.820 0.088 0.000 2.067 204 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 204 A C 1.074 178.725 177.584 0.112 0.000 1.158 204 A CA 1.648 53.748 52.037 0.105 0.000 0.661 204 A CB -0.885 18.193 19.000 0.130 0.000 0.801 204 A HN 0.737 nan 8.150 nan 0.000 0.452 205 T N -5.177 109.434 114.554 0.096 0.000 2.900 205 T HA 0.697 5.047 4.350 -0.001 0.000 0.303 205 T C -0.674 174.073 174.700 0.078 0.000 1.142 205 T CA 0.138 62.293 62.100 0.092 0.000 1.007 205 T CB 1.654 70.571 68.868 0.081 0.000 1.156 205 T HN 0.612 nan 8.240 nan 0.000 0.490 206 E N 0.000 120.246 120.200 0.076 0.000 2.725 206 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 206 E CA 0.000 56.438 56.400 0.063 0.000 0.976 206 E CB 0.000 29.741 29.700 0.068 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440