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 1tn3_1_A DATA FIRST_RESID 45 DATA SEQUENCE ALQTVcLKGT KVHMKcFLAF TQTKTFHEAS EDcISRGGTL STPQTGSEND DATA SEQUENCE ALYEYLRQSV GNEAEIWLGL NDMAAEGTWV DMTGARIAYK NWETEITAQP DATA SEQUENCE DGGKTENcAV LSGAANGKWF DKRcRDQLPY IcQFGIV 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 45 A HA 0.000 nan 4.320 nan 0.000 0.244 45 A C 0.000 177.562 177.584 -0.036 0.000 1.274 45 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 45 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 46 L N 1.452 122.643 121.223 -0.054 0.000 2.456 46 L HA 0.232 4.573 4.340 0.002 0.000 0.272 46 L C 0.758 177.631 176.870 0.006 0.000 1.189 46 L CA 0.209 55.026 54.840 -0.038 0.000 0.846 46 L CB 0.539 42.541 42.059 -0.095 0.000 1.111 46 L HN 0.825 nan 8.230 nan 0.000 0.475 47 Q N 0.642 120.487 119.800 0.074 0.000 2.169 47 Q HA 0.454 4.795 4.340 0.002 0.000 0.234 47 Q C -0.226 175.822 176.000 0.081 0.000 0.980 47 Q CA -0.746 55.093 55.803 0.060 0.000 0.941 47 Q CB 1.598 30.374 28.738 0.063 0.000 1.199 47 Q HN 0.682 nan 8.270 nan 0.000 0.496 48 T N -2.335 112.207 114.554 -0.019 0.000 2.895 48 T HA 0.653 5.005 4.350 0.002 0.000 0.283 48 T C -0.390 174.202 174.700 -0.181 0.000 1.014 48 T CA -0.896 61.148 62.100 -0.093 0.000 1.037 48 T CB 1.147 69.973 68.868 -0.069 0.000 1.006 48 T HN 0.486 nan 8.240 nan 0.000 0.468 49 V N -0.517 119.199 119.914 -0.329 0.000 2.531 49 V HA 0.776 4.897 4.120 0.002 0.000 0.301 49 V C -0.496 175.438 176.094 -0.268 0.000 1.034 49 V CA -0.967 61.156 62.300 -0.294 0.000 0.865 49 V CB 0.435 32.014 31.823 -0.408 0.000 0.995 49 V HN 1.199 nan 8.190 nan 0.000 0.424 50 c N 6.062 124.533 118.600 -0.215 0.000 2.493 50 c HA 0.936 5.507 4.570 0.002 0.000 0.326 50 c C -0.006 173.948 174.090 -0.228 0.000 1.200 50 c CA -0.674 55.503 56.329 -0.253 0.000 1.739 50 c CB 0.698 43.091 42.510 -0.196 0.000 2.300 50 c HN 1.133 nan 8.230 nan 0.000 0.500 51 L N -0.237 120.820 121.223 -0.277 0.000 2.403 51 L HA 0.754 5.095 4.340 0.002 0.000 0.253 51 L C -0.785 175.947 176.870 -0.231 0.000 1.045 51 L CA -0.946 53.769 54.840 -0.208 0.000 0.845 51 L CB 1.147 43.119 42.059 -0.144 0.000 1.447 51 L HN 0.407 nan 8.230 nan 0.000 0.411 52 K N 1.095 121.391 120.400 -0.174 0.000 2.383 52 K HA 0.475 4.797 4.320 0.002 0.000 0.286 52 K C 0.084 176.608 176.600 -0.125 0.000 1.051 52 K CA 0.392 56.578 56.287 -0.168 0.000 0.974 52 K CB 0.708 33.150 32.500 -0.097 0.000 0.968 52 K HN 0.809 nan 8.250 nan 0.000 0.475 53 G N 2.757 111.478 108.800 -0.132 0.000 2.527 53 G HA2 0.111 4.073 3.960 0.002 0.000 0.248 53 G HA3 0.111 4.073 3.960 0.002 0.000 0.248 53 G C 0.459 175.339 174.900 -0.034 0.000 1.231 53 G CA -0.349 44.702 45.100 -0.081 0.000 0.838 53 G HN 0.775 nan 8.290 nan 0.000 0.570 54 T N 0.982 115.524 114.554 -0.020 0.000 2.732 54 T HA 0.016 4.368 4.350 0.002 0.000 0.261 54 T C 2.684 177.391 174.700 0.011 0.000 1.040 54 T CA 1.974 64.072 62.100 -0.003 0.000 1.145 54 T CB -0.330 68.539 68.868 0.002 0.000 0.866 54 T HN 0.664 nan 8.240 nan 0.000 0.427 55 K N 2.083 122.491 120.400 0.013 0.000 2.102 55 K HA 0.476 4.797 4.320 0.002 0.000 0.206 55 K C 1.546 178.162 176.600 0.026 0.000 1.031 55 K CA 0.782 57.082 56.287 0.022 0.000 0.962 55 K CB -1.196 31.319 32.500 0.025 0.000 0.811 55 K HN 0.446 nan 8.250 nan 0.000 0.453 56 V N -0.622 119.302 119.914 0.017 0.000 3.185 56 V HA 0.106 4.227 4.120 0.002 0.000 0.305 56 V C 1.520 177.640 176.094 0.044 0.000 1.090 56 V CA 0.253 62.571 62.300 0.030 0.000 1.107 56 V CB 0.787 32.617 31.823 0.011 0.000 1.061 56 V HN 0.657 nan 8.190 nan 0.000 0.480 57 H N 2.059 121.117 119.070 -0.020 0.000 2.319 57 H HA -0.028 4.529 4.556 0.002 0.000 0.299 57 H C 0.677 175.981 175.328 -0.040 0.000 1.092 57 H CA 2.013 58.047 56.048 -0.025 0.000 1.302 57 H CB 0.369 30.118 29.762 -0.021 0.000 1.373 57 H HN 0.649 nan 8.280 nan 0.000 0.497 58 M N 1.058 120.494 119.600 -0.273 0.000 2.324 58 M HA 0.300 4.781 4.480 0.002 0.000 0.288 58 M C -1.698 174.469 176.300 -0.222 0.000 1.097 58 M CA -0.491 54.591 55.300 -0.362 0.000 0.928 58 M CB 2.236 34.544 32.600 -0.487 0.000 1.648 58 M HN -0.079 nan 8.290 nan 0.000 0.460 59 K N 3.597 123.831 120.400 -0.276 0.000 2.206 59 K HA 0.678 4.999 4.320 0.002 0.000 0.264 59 K C -1.483 174.798 176.600 -0.531 0.000 0.967 59 K CA -0.746 55.327 56.287 -0.356 0.000 0.844 59 K CB 1.541 33.776 32.500 -0.442 0.000 1.099 59 K HN 0.629 nan 8.250 nan 0.000 0.441 60 c N 3.105 121.460 118.600 -0.409 0.000 2.379 60 c HA 0.576 5.147 4.570 0.002 0.000 0.323 60 c C -0.806 173.183 174.090 -0.169 0.000 1.262 60 c CA -0.906 55.232 56.329 -0.319 0.000 1.581 60 c CB -0.381 42.089 42.510 -0.068 0.000 2.221 60 c HN 0.640 nan 8.230 nan 0.000 0.497 61 F N 3.010 122.947 119.950 -0.021 0.000 2.508 61 F HA 0.794 5.322 4.527 0.002 0.000 0.325 61 F C -0.161 175.651 175.800 0.019 0.000 1.090 61 F CA -1.274 56.734 58.000 0.014 0.000 0.945 61 F CB 1.517 40.439 39.000 -0.130 0.000 1.156 61 F HN 0.288 nan 8.300 nan 0.000 0.463 62 L N 2.593 124.091 121.223 0.460 0.000 2.476 62 L HA 0.845 5.186 4.340 0.002 0.000 0.269 62 L C -0.833 176.124 176.870 0.144 0.000 0.965 62 L CA -0.559 54.458 54.840 0.296 0.000 0.845 62 L CB 1.335 43.537 42.059 0.238 0.000 1.259 62 L HN 0.680 nan 8.230 nan 0.000 0.403 63 A N 4.015 126.841 122.820 0.011 0.000 2.340 63 A HA 0.731 5.052 4.320 0.002 0.000 0.268 63 A C -1.130 175.999 177.584 -0.757 0.000 1.100 63 A CA -0.021 51.870 52.037 -0.244 0.000 0.803 63 A CB 0.100 18.913 19.000 -0.311 0.000 1.043 63 A HN 0.559 nan 8.150 nan 0.000 0.488 64 F N 0.390 120.100 119.950 -0.400 0.000 2.518 64 F HA 0.343 4.871 4.527 0.002 0.000 0.323 64 F C 1.500 177.079 175.800 -0.368 0.000 1.129 64 F CA -0.056 57.676 58.000 -0.447 0.000 0.920 64 F CB 2.324 40.829 39.000 -0.825 0.000 1.160 64 F HN 0.651 nan 8.300 nan 0.000 0.440 65 T N -1.670 112.836 114.554 -0.081 0.000 3.088 65 T HA 0.041 4.392 4.350 0.002 0.000 0.259 65 T C 0.458 175.185 174.700 0.045 0.000 1.122 65 T CA 0.106 62.179 62.100 -0.045 0.000 1.095 65 T CB -0.311 68.520 68.868 -0.062 0.000 0.930 65 T HN 0.565 nan 8.240 nan 0.000 0.508 66 Q N 3.287 123.162 119.800 0.124 0.000 2.297 66 Q HA 0.355 4.696 4.340 0.002 0.000 0.267 66 Q C 0.144 176.308 176.000 0.273 0.000 1.006 66 Q CA -0.352 55.561 55.803 0.184 0.000 0.896 66 Q CB 0.595 29.464 28.738 0.219 0.000 1.186 66 Q HN 0.477 nan 8.270 nan 0.000 0.392 67 T N 0.819 115.490 114.554 0.196 0.000 2.913 67 T HA 0.462 4.813 4.350 0.002 0.000 0.297 67 T C -0.147 174.693 174.700 0.234 0.000 1.029 67 T CA -0.690 61.540 62.100 0.218 0.000 1.104 67 T CB 0.977 69.920 68.868 0.126 0.000 0.964 67 T HN 0.484 nan 8.240 nan 0.000 0.532 68 K N 0.445 121.013 120.400 0.279 0.000 2.548 68 K HA 0.509 4.830 4.320 0.002 0.000 0.282 68 K C -0.120 176.700 176.600 0.366 0.000 1.006 68 K CA -1.072 55.336 56.287 0.202 0.000 0.892 68 K CB 1.848 34.349 32.500 0.003 0.000 1.499 68 K HN 0.842 nan 8.250 nan 0.000 0.433 69 T N -1.889 112.796 114.554 0.218 0.000 2.788 69 T HA 0.140 4.491 4.350 0.002 0.000 0.287 69 T C 1.057 175.640 174.700 -0.195 0.000 1.007 69 T CA -0.457 61.778 62.100 0.225 0.000 1.005 69 T CB 0.282 69.216 68.868 0.111 0.000 1.012 69 T HN 0.533 nan 8.240 nan 0.000 0.530 70 F N 1.027 120.398 119.950 -0.965 0.000 2.120 70 F HA -0.129 4.399 4.527 0.002 0.000 0.300 70 F C 2.309 177.601 175.800 -0.847 0.000 1.095 70 F CA 1.907 58.992 58.000 -1.525 0.000 1.249 70 F CB -0.653 37.356 39.000 -1.651 0.000 0.995 70 F HN 0.795 nan 8.300 nan 0.000 0.480 71 H N -0.009 118.929 119.070 -0.221 0.000 2.293 71 H HA -0.138 4.419 4.556 0.002 0.000 0.300 71 H C 2.126 177.280 175.328 -0.290 0.000 1.082 71 H CA 2.222 58.152 56.048 -0.196 0.000 1.308 71 H CB -0.325 29.396 29.762 -0.067 0.000 1.375 71 H HN 0.406 nan 8.280 nan 0.000 0.495 72 E N 0.243 120.355 120.200 -0.147 0.000 2.150 72 E HA -0.132 4.219 4.350 0.002 0.000 0.193 72 E C 2.370 178.751 176.600 -0.365 0.000 0.985 72 E CA 0.660 56.951 56.400 -0.183 0.000 0.814 72 E CB -0.072 29.560 29.700 -0.112 0.000 0.752 72 E HN 0.503 nan 8.360 nan 0.000 0.466 73 A N 1.301 123.790 122.820 -0.552 0.000 1.858 73 A HA -0.206 4.116 4.320 0.002 0.000 0.216 73 A C 2.344 179.526 177.584 -0.670 0.000 1.190 73 A CA 1.707 53.209 52.037 -0.892 0.000 0.617 73 A CB -0.769 17.741 19.000 -0.817 0.000 0.827 73 A HN 0.212 nan 8.150 nan 0.000 0.443 74 S N -0.451 114.848 115.700 -0.669 0.000 2.365 74 S HA -0.235 4.236 4.470 0.002 0.000 0.225 74 S C 1.918 176.324 174.600 -0.323 0.000 1.039 74 S CA 1.937 59.813 58.200 -0.540 0.000 1.033 74 S CB -0.394 62.406 63.200 -0.666 0.000 0.887 74 S HN 0.660 nan 8.310 nan 0.000 0.447 75 E N 0.130 120.170 120.200 -0.268 0.000 2.077 75 E HA -0.169 4.182 4.350 0.002 0.000 0.193 75 E C 1.841 178.348 176.600 -0.154 0.000 0.989 75 E CA 1.311 57.614 56.400 -0.163 0.000 0.800 75 E CB -0.227 29.405 29.700 -0.112 0.000 0.746 75 E HN 0.542 nan 8.360 nan 0.000 0.452 76 D N 0.146 120.419 120.400 -0.211 0.000 2.117 76 D HA -0.146 4.495 4.640 0.002 0.000 0.197 76 D C 1.790 178.010 176.300 -0.134 0.000 0.987 76 D CA 0.996 54.893 54.000 -0.172 0.000 0.829 76 D CB -0.115 40.551 40.800 -0.223 0.000 0.961 76 D HN 0.142 nan 8.370 nan 0.000 0.460 77 c N -0.097 118.409 118.600 -0.157 0.000 2.436 77 c HA -0.067 4.504 4.570 0.002 0.000 0.277 77 c C 2.825 176.875 174.090 -0.068 0.000 1.241 77 c CA 0.289 56.552 56.329 -0.110 0.000 1.721 77 c CB -1.114 41.302 42.510 -0.157 0.000 2.043 77 c HN 0.424 nan 8.230 nan 0.000 0.472 78 I N 1.980 122.496 120.570 -0.089 0.000 2.163 78 I HA -0.240 3.931 4.170 0.002 0.000 0.243 78 I C 2.673 178.791 176.117 0.002 0.000 1.085 78 I CA 2.168 63.440 61.300 -0.047 0.000 1.347 78 I CB -0.586 37.377 38.000 -0.062 0.000 1.044 78 I HN 0.455 nan 8.210 nan 0.000 0.408 79 S N 1.103 116.798 115.700 -0.009 0.000 2.440 79 S HA -0.189 4.282 4.470 0.002 0.000 0.238 79 S C 1.870 176.505 174.600 0.058 0.000 1.010 79 S CA 1.023 59.231 58.200 0.013 0.000 0.972 79 S CB -0.452 62.744 63.200 -0.007 0.000 0.774 79 S HN 0.466 nan 8.310 nan 0.000 0.501 80 R N 0.470 121.036 120.500 0.110 0.000 2.359 80 R HA 0.330 4.671 4.340 0.002 0.000 0.231 80 R C 1.332 177.813 176.300 0.302 0.000 0.913 80 R CA 0.352 56.581 56.100 0.214 0.000 1.075 80 R CB 0.021 30.538 30.300 0.362 0.000 1.087 80 R HN 0.548 nan 8.270 nan 0.000 0.515 81 G N 0.204 109.126 108.800 0.204 0.000 2.137 81 G HA2 -0.228 3.733 3.960 0.002 0.000 0.237 81 G HA3 -0.228 3.733 3.960 0.002 0.000 0.237 81 G C 0.202 175.249 174.900 0.245 0.000 1.002 81 G CA -0.042 45.178 45.100 0.199 0.000 0.702 81 G HN 0.575 nan 8.290 nan 0.000 0.515 82 G N -2.187 106.677 108.800 0.107 0.000 3.247 82 G HA2 0.897 4.858 3.960 0.002 0.000 0.226 82 G HA3 0.897 4.858 3.960 0.002 0.000 0.226 82 G C -0.522 174.252 174.900 -0.211 0.000 1.220 82 G CA 0.580 45.545 45.100 -0.225 0.000 0.875 82 G HN 1.055 nan 8.290 nan 0.000 0.606 83 T N -1.129 113.248 114.554 -0.295 0.000 2.821 83 T HA 0.514 4.865 4.350 0.002 0.000 0.306 83 T C -0.912 173.688 174.700 -0.167 0.000 1.313 83 T CA -0.564 61.429 62.100 -0.178 0.000 1.012 83 T CB 1.171 69.978 68.868 -0.102 0.000 1.298 83 T HN 0.385 nan 8.240 nan 0.000 0.502 84 L N 3.103 124.242 121.223 -0.141 0.000 2.456 84 L HA 0.284 4.625 4.340 0.002 0.000 0.272 84 L C 1.001 177.853 176.870 -0.029 0.000 1.189 84 L CA -0.406 54.379 54.840 -0.091 0.000 0.846 84 L CB 0.884 42.843 42.059 -0.166 0.000 1.111 84 L HN 0.880 nan 8.230 nan 0.000 0.475 85 S N 1.328 117.026 115.700 -0.003 0.000 2.575 85 S HA 0.088 4.559 4.470 0.002 0.000 0.295 85 S C 0.009 174.581 174.600 -0.047 0.000 1.267 85 S CA -0.599 57.583 58.200 -0.030 0.000 1.074 85 S CB 0.283 63.313 63.200 -0.284 0.000 0.829 85 S HN 0.626 nan 8.310 nan 0.000 0.497 86 T N 5.313 119.880 114.554 0.022 0.000 3.089 86 T HA 0.411 4.762 4.350 0.002 0.000 0.340 86 T C -2.892 171.849 174.700 0.068 0.000 1.008 86 T CA -0.989 61.113 62.100 0.004 0.000 1.096 86 T CB 1.337 70.229 68.868 0.040 0.000 1.024 86 T HN 0.493 nan 8.240 nan 0.000 0.477 87 P HA 0.274 nan 4.420 nan 0.000 0.271 87 P C 0.090 177.457 177.300 0.110 0.000 1.216 87 P CA -0.110 63.058 63.100 0.113 0.000 0.771 87 P CB 1.045 32.839 31.700 0.157 0.000 0.864 88 Q N 0.123 119.906 119.800 -0.029 0.000 2.246 88 Q HA 0.127 4.468 4.340 0.002 0.000 0.222 88 Q C 0.450 176.238 176.000 -0.353 0.000 0.851 88 Q CA 0.356 56.127 55.803 -0.053 0.000 0.945 88 Q CB 0.635 29.388 28.738 0.025 0.000 1.122 88 Q HN 0.643 nan 8.270 nan 0.000 0.508 89 T N -5.519 108.632 114.554 -0.672 0.000 2.843 89 T HA 0.445 4.796 4.350 0.002 0.000 0.302 89 T C 0.854 175.047 174.700 -0.844 0.000 1.232 89 T CA -0.280 61.381 62.100 -0.732 0.000 1.009 89 T CB 1.319 70.034 68.868 -0.255 0.000 1.254 89 T HN -0.003 nan 8.240 nan 0.000 0.504 90 G N 0.723 109.252 108.800 -0.451 0.000 2.432 90 G HA2 -0.115 3.846 3.960 0.002 0.000 0.219 90 G HA3 -0.115 3.846 3.960 0.002 0.000 0.219 90 G C 1.509 176.380 174.900 -0.049 0.000 1.135 90 G CA 1.094 46.143 45.100 -0.085 0.000 0.767 90 G HN 0.971 nan 8.290 nan 0.000 0.550 91 S N 0.833 116.494 115.700 -0.065 0.000 2.383 91 S HA -0.061 4.411 4.470 0.002 0.000 0.227 91 S C 1.912 176.524 174.600 0.019 0.000 1.026 91 S CA 1.260 59.455 58.200 -0.007 0.000 0.981 91 S CB -0.225 62.969 63.200 -0.010 0.000 0.818 91 S HN 0.579 nan 8.310 nan 0.000 0.472 92 E N 1.554 121.741 120.200 -0.021 0.000 2.072 92 E HA -0.131 4.220 4.350 0.002 0.000 0.191 92 E C 2.020 178.685 176.600 0.109 0.000 0.985 92 E CA 0.987 57.427 56.400 0.067 0.000 0.801 92 E CB -0.273 29.451 29.700 0.040 0.000 0.750 92 E HN 0.602 nan 8.360 nan 0.000 0.452 93 N N 0.712 119.439 118.700 0.044 0.000 2.120 93 N HA -0.170 4.571 4.740 0.002 0.000 0.188 93 N C 1.452 177.075 175.510 0.188 0.000 1.024 93 N CA 1.514 54.663 53.050 0.166 0.000 0.852 93 N CB 0.147 38.809 38.487 0.292 0.000 1.003 93 N HN 0.003 nan 8.380 nan 0.000 0.424 94 D N -0.017 120.471 120.400 0.146 0.000 2.097 94 D HA -0.095 4.546 4.640 0.002 0.000 0.195 94 D C 1.861 178.291 176.300 0.218 0.000 0.989 94 D CA 1.334 55.444 54.000 0.184 0.000 0.827 94 D CB -0.634 40.242 40.800 0.125 0.000 0.966 94 D HN 0.415 nan 8.370 nan 0.000 0.456 95 A N 0.536 123.461 122.820 0.175 0.000 1.940 95 A HA -0.152 4.169 4.320 0.002 0.000 0.219 95 A C 2.133 179.851 177.584 0.223 0.000 1.176 95 A CA 1.015 53.165 52.037 0.187 0.000 0.631 95 A CB -0.691 18.419 19.000 0.184 0.000 0.814 95 A HN 0.239 nan 8.150 nan 0.000 0.446 96 L N -1.552 119.791 121.223 0.200 0.000 2.046 96 L HA -0.135 4.206 4.340 0.002 0.000 0.208 96 L C 2.310 179.271 176.870 0.152 0.000 1.077 96 L CA 2.331 57.224 54.840 0.089 0.000 0.747 96 L CB -0.944 41.066 42.059 -0.083 0.000 0.896 96 L HN 0.563 nan 8.230 nan 0.000 0.432 97 Y N 0.119 120.462 120.300 0.072 0.000 2.181 97 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 97 Y C 2.347 178.283 175.900 0.061 0.000 1.146 97 Y CA 1.933 60.071 58.100 0.063 0.000 1.164 97 Y CB -0.066 38.444 38.460 0.082 0.000 0.982 97 Y HN 0.256 nan 8.280 nan 0.000 0.515 98 E N -0.546 119.621 120.200 -0.054 0.000 2.072 98 E HA -0.231 4.120 4.350 0.002 0.000 0.191 98 E C 2.039 178.598 176.600 -0.068 0.000 0.985 98 E CA 1.404 57.722 56.400 -0.138 0.000 0.801 98 E CB -1.008 28.716 29.700 0.040 0.000 0.750 98 E HN 0.661 nan 8.360 nan 0.000 0.452 99 Y N 1.566 121.819 120.300 -0.078 0.000 2.181 99 Y HA -0.199 4.353 4.550 0.002 0.000 0.288 99 Y C 2.279 178.117 175.900 -0.104 0.000 1.146 99 Y CA 1.290 59.356 58.100 -0.057 0.000 1.164 99 Y CB -0.459 38.010 38.460 0.014 0.000 0.982 99 Y HN 0.062 nan 8.280 nan 0.000 0.515 100 L N 0.707 121.800 121.223 -0.216 0.000 1.989 100 L HA -0.212 4.130 4.340 0.002 0.000 0.211 100 L C 2.474 179.160 176.870 -0.306 0.000 1.071 100 L CA 1.927 56.593 54.840 -0.291 0.000 0.749 100 L CB -0.704 41.265 42.059 -0.149 0.000 0.890 100 L HN 0.092 nan 8.230 nan 0.000 0.431 101 R N -0.697 119.609 120.500 -0.323 0.000 2.103 101 R HA -0.205 4.136 4.340 0.002 0.000 0.242 101 R C 2.244 178.410 176.300 -0.223 0.000 1.142 101 R CA 2.242 58.165 56.100 -0.294 0.000 0.960 101 R CB -0.395 29.678 30.300 -0.378 0.000 0.858 101 R HN 0.622 nan 8.270 nan 0.000 0.439 102 Q N -0.734 118.936 119.800 -0.216 0.000 2.331 102 Q HA -0.029 4.312 4.340 0.002 0.000 0.203 102 Q C 1.932 177.805 176.000 -0.212 0.000 0.944 102 Q CA 1.399 57.103 55.803 -0.165 0.000 0.892 102 Q CB 0.458 29.143 28.738 -0.088 0.000 0.983 102 Q HN 0.341 nan 8.270 nan 0.000 0.482 103 S N -0.782 114.711 115.700 -0.345 0.000 2.517 103 S HA 0.003 4.474 4.470 0.002 0.000 0.228 103 S C 1.916 176.351 174.600 -0.275 0.000 1.060 103 S CA 0.500 58.479 58.200 -0.368 0.000 0.937 103 S CB -0.228 62.577 63.200 -0.658 0.000 0.840 103 S HN 0.178 nan 8.310 nan 0.000 0.546 104 V N -0.340 119.407 119.914 -0.278 0.000 3.431 104 V HA 0.636 4.757 4.120 0.002 0.000 0.253 104 V C 1.118 177.124 176.094 -0.147 0.000 1.184 104 V CA 0.091 62.273 62.300 -0.197 0.000 1.104 104 V CB -0.791 30.917 31.823 -0.193 0.000 0.799 104 V HN 0.907 nan 8.190 nan 0.000 0.462 105 G N 0.490 109.199 108.800 -0.152 0.000 2.351 105 G HA2 -0.057 3.904 3.960 0.002 0.000 0.472 105 G HA3 -0.057 3.904 3.960 0.002 0.000 0.472 105 G C -0.357 174.476 174.900 -0.111 0.000 1.570 105 G CA -0.078 44.954 45.100 -0.113 0.000 0.921 105 G HN 0.046 nan 8.290 nan 0.000 0.674 106 N N -0.232 118.414 118.700 -0.090 0.000 2.364 106 N HA -0.098 4.643 4.740 0.002 0.000 0.183 106 N C 1.051 176.548 175.510 -0.023 0.000 1.022 106 N CA 1.007 54.013 53.050 -0.074 0.000 0.883 106 N CB 0.306 38.766 38.487 -0.046 0.000 0.965 106 N HN 0.482 nan 8.380 nan 0.000 0.438 107 E N 0.409 120.590 120.200 -0.031 0.000 2.489 107 E HA 0.183 4.534 4.350 0.002 0.000 0.204 107 E C 0.388 176.965 176.600 -0.038 0.000 1.006 107 E CA -0.162 56.226 56.400 -0.020 0.000 0.936 107 E CB 0.343 30.024 29.700 -0.032 0.000 1.002 107 E HN 0.221 nan 8.360 nan 0.000 0.488 108 A N 2.309 125.096 122.820 -0.055 0.000 2.429 108 A HA 0.152 4.473 4.320 0.002 0.000 0.242 108 A C 0.422 177.966 177.584 -0.066 0.000 1.088 108 A CA 0.018 52.010 52.037 -0.074 0.000 0.784 108 A CB 0.159 19.103 19.000 -0.094 0.000 1.038 108 A HN 0.129 nan 8.150 nan 0.000 0.501 109 E N 0.377 120.514 120.200 -0.106 0.000 2.272 109 E HA 0.643 4.994 4.350 0.002 0.000 0.269 109 E C -0.974 175.515 176.600 -0.185 0.000 0.877 109 E CA -0.656 55.672 56.400 -0.119 0.000 0.755 109 E CB 1.470 31.085 29.700 -0.141 0.000 1.192 109 E HN 0.720 nan 8.360 nan 0.000 0.422 110 I N -1.825 118.653 120.570 -0.154 0.000 2.785 110 I HA 0.583 4.754 4.170 0.002 0.000 0.302 110 I C -0.764 175.278 176.117 -0.125 0.000 1.069 110 I CA -1.444 59.757 61.300 -0.166 0.000 1.045 110 I CB 1.265 39.235 38.000 -0.051 0.000 1.236 110 I HN 0.592 nan 8.210 nan 0.000 0.429 111 W N 3.699 125.045 121.300 0.076 0.000 2.158 111 W HA 0.484 5.145 4.660 0.002 0.000 0.339 111 W C -0.398 176.116 176.519 -0.008 0.000 1.294 111 W CA -0.418 56.976 57.345 0.082 0.000 1.231 111 W CB 0.442 29.960 29.460 0.098 0.000 1.143 111 W HN 0.263 nan 8.180 nan 0.000 0.571 112 L N 1.792 123.179 121.223 0.272 0.000 2.333 112 L HA 0.517 4.858 4.340 0.002 0.000 0.269 112 L C 0.972 177.928 176.870 0.144 0.000 1.010 112 L CA -1.057 53.786 54.840 0.005 0.000 0.818 112 L CB 1.640 43.487 42.059 -0.352 0.000 1.306 112 L HN 0.640 nan 8.230 nan 0.000 0.430 113 G N 3.288 112.119 108.800 0.052 0.000 3.316 113 G HA2 0.437 4.398 3.960 0.002 0.000 0.255 113 G HA3 0.437 4.398 3.960 0.002 0.000 0.255 113 G C -0.366 174.644 174.900 0.184 0.000 0.880 113 G CA -0.000 45.165 45.100 0.109 0.000 1.956 113 G HN 0.267 nan 8.290 nan 0.000 0.634 114 L N 0.970 122.362 121.223 0.281 0.000 2.422 114 L HA 0.579 4.920 4.340 0.002 0.000 0.264 114 L C -0.636 176.456 176.870 0.370 0.000 0.984 114 L CA -1.144 53.881 54.840 0.308 0.000 0.819 114 L CB 2.671 44.868 42.059 0.230 0.000 1.330 114 L HN 0.526 nan 8.230 nan 0.000 0.410 115 N N -0.420 118.468 118.700 0.313 0.000 2.823 115 N HA 0.432 5.173 4.740 0.002 0.000 0.251 115 N C -1.433 173.758 175.510 -0.532 0.000 1.392 115 N CA -0.737 52.257 53.050 -0.093 0.000 0.864 115 N CB 1.646 39.933 38.487 -0.334 0.000 1.481 115 N HN 0.507 nan 8.380 nan 0.000 0.508 116 D N 0.191 119.974 120.400 -1.029 0.000 2.692 116 D HA 0.037 4.678 4.640 0.002 0.000 0.290 116 D C 0.983 176.942 176.300 -0.567 0.000 1.455 116 D CA -0.301 53.105 54.000 -0.989 0.000 0.796 116 D CB -0.486 39.266 40.800 -1.747 0.000 1.131 116 D HN 0.736 nan 8.370 nan 0.000 0.467 117 M N -1.015 118.337 119.600 -0.413 0.000 2.279 117 M HA 0.093 4.574 4.480 0.002 0.000 0.264 117 M C 1.728 177.919 176.300 -0.181 0.000 1.062 117 M CA 1.679 56.825 55.300 -0.256 0.000 1.099 117 M CB -0.249 32.236 32.600 -0.191 0.000 1.394 117 M HN 0.020 nan 8.290 nan 0.000 0.426 118 A N 0.977 123.696 122.820 -0.169 0.000 1.930 118 A HA 0.505 4.826 4.320 0.002 0.000 0.215 118 A C 1.302 178.818 177.584 -0.113 0.000 1.176 118 A CA 1.067 53.037 52.037 -0.112 0.000 0.632 118 A CB -0.254 18.700 19.000 -0.076 0.000 0.819 118 A HN 0.693 nan 8.150 nan 0.000 0.445 119 A N 0.182 122.911 122.820 -0.151 0.000 2.530 119 A HA 0.522 4.843 4.320 0.002 0.000 0.279 119 A C -0.781 176.700 177.584 -0.171 0.000 1.109 119 A CA -0.611 51.351 52.037 -0.125 0.000 0.763 119 A CB 0.601 19.550 19.000 -0.084 0.000 1.257 119 A HN 0.089 nan 8.150 nan 0.000 0.424 120 E N 0.850 120.961 120.200 -0.148 0.000 2.829 120 E HA 0.169 4.521 4.350 0.002 0.000 0.264 120 E C 1.508 178.035 176.600 -0.121 0.000 0.922 120 E CA 2.006 58.316 56.400 -0.150 0.000 0.960 120 E CB 0.360 30.012 29.700 -0.080 0.000 0.918 120 E HN 1.764 nan 8.360 nan 0.000 0.497 121 G N 3.368 112.088 108.800 -0.134 0.000 2.234 121 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 121 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 121 G C 0.433 175.355 174.900 0.037 0.000 0.987 121 G CA 0.648 45.767 45.100 0.032 0.000 0.625 121 G HN 0.520 nan 8.290 nan 0.000 0.532 122 T N 0.873 115.343 114.554 -0.141 0.000 2.770 122 T HA 0.471 4.822 4.350 0.002 0.000 0.297 122 T C -0.519 174.073 174.700 -0.180 0.000 0.997 122 T CA -0.276 61.797 62.100 -0.045 0.000 0.949 122 T CB 0.596 69.444 68.868 -0.033 0.000 0.941 122 T HN 0.306 nan 8.240 nan 0.000 0.457 123 W N 4.217 125.593 121.300 0.126 0.000 2.332 123 W HA 0.522 5.183 4.660 0.002 0.000 0.306 123 W C 0.216 176.820 176.519 0.141 0.000 1.149 123 W CA -0.759 56.691 57.345 0.174 0.000 1.271 123 W CB 0.612 30.270 29.460 0.329 0.000 1.243 123 W HN 0.495 nan 8.180 nan 0.000 0.459 124 V N 0.999 121.047 119.914 0.223 0.000 2.815 124 V HA 0.647 4.768 4.120 0.002 0.000 0.314 124 V C -0.064 176.137 176.094 0.179 0.000 1.064 124 V CA -1.073 61.326 62.300 0.165 0.000 0.952 124 V CB 1.568 33.437 31.823 0.077 0.000 1.020 124 V HN 0.527 nan 8.190 nan 0.000 0.439 125 D N 3.147 123.635 120.400 0.147 0.000 2.478 125 D HA 0.231 4.872 4.640 0.002 0.000 0.274 125 D C 1.008 177.368 176.300 0.101 0.000 1.234 125 D CA -0.728 53.350 54.000 0.130 0.000 1.069 125 D CB 0.268 41.137 40.800 0.115 0.000 1.113 125 D HN 0.340 nan 8.370 nan 0.000 0.571 126 M N -0.441 119.206 119.600 0.079 0.000 2.632 126 M HA -0.041 4.440 4.480 0.002 0.000 0.256 126 M C 1.485 177.810 176.300 0.042 0.000 1.080 126 M CA 1.078 56.410 55.300 0.054 0.000 1.084 126 M CB -1.475 31.132 32.600 0.013 0.000 1.439 126 M HN 0.699 nan 8.290 nan 0.000 0.509 127 T N -3.752 110.830 114.554 0.048 0.000 3.086 127 T HA 0.396 4.747 4.350 0.002 0.000 0.250 127 T C 1.454 176.178 174.700 0.040 0.000 1.074 127 T CA 0.703 62.827 62.100 0.039 0.000 0.988 127 T CB 0.086 68.978 68.868 0.039 0.000 0.988 127 T HN 0.545 nan 8.240 nan 0.000 0.530 128 G N 1.068 109.897 108.800 0.047 0.000 2.176 128 G HA2 -0.069 3.893 3.960 0.002 0.000 0.253 128 G HA3 -0.069 3.893 3.960 0.002 0.000 0.253 128 G C 0.310 175.240 174.900 0.050 0.000 0.979 128 G CA -0.092 45.032 45.100 0.041 0.000 0.641 128 G HN 1.198 nan 8.290 nan 0.000 0.530 129 A N -0.119 122.739 122.820 0.063 0.000 2.302 129 A HA 0.813 5.134 4.320 0.002 0.000 0.285 129 A C 0.594 178.238 177.584 0.100 0.000 1.105 129 A CA -0.248 51.832 52.037 0.072 0.000 0.816 129 A CB 0.441 19.483 19.000 0.071 0.000 1.067 129 A HN 0.488 nan 8.150 nan 0.000 0.489 130 R N 1.027 121.588 120.500 0.102 0.000 2.491 130 R HA 0.316 4.658 4.340 0.002 0.000 0.283 130 R C 0.418 176.811 176.300 0.155 0.000 1.072 130 R CA -0.278 55.904 56.100 0.136 0.000 1.048 130 R CB -0.087 30.284 30.300 0.119 0.000 0.983 130 R HN 0.697 nan 8.270 nan 0.000 0.450 131 I N -0.384 120.312 120.570 0.209 0.000 2.648 131 I HA 0.181 4.353 4.170 0.002 0.000 0.284 131 I C 0.582 176.815 176.117 0.193 0.000 1.153 131 I CA 0.012 61.445 61.300 0.221 0.000 1.426 131 I CB 1.380 39.552 38.000 0.287 0.000 1.381 131 I HN 0.656 nan 8.210 nan 0.000 0.571 132 A N 6.053 128.984 122.820 0.186 0.000 1.878 132 A HA -0.007 4.314 4.320 0.002 0.000 0.213 132 A C 0.903 178.597 177.584 0.184 0.000 1.192 132 A CA 0.566 52.701 52.037 0.163 0.000 0.619 132 A CB -0.420 18.665 19.000 0.143 0.000 0.837 132 A HN 0.849 nan 8.150 nan 0.000 0.446 133 Y N 1.341 121.690 120.300 0.082 0.000 2.323 133 Y HA 0.548 5.099 4.550 0.002 0.000 0.331 133 Y C -0.300 175.600 175.900 -0.000 0.000 1.092 133 Y CA -0.633 57.487 58.100 0.034 0.000 1.150 133 Y CB 0.791 39.287 38.460 0.060 0.000 1.200 133 Y HN 0.105 nan 8.280 nan 0.000 0.472 134 K N 4.233 124.113 120.400 -0.866 0.000 2.435 134 K HA 0.295 4.616 4.320 0.002 0.000 0.251 134 K C -1.030 174.507 176.600 -1.771 0.000 0.954 134 K CA -1.108 54.507 56.287 -1.120 0.000 0.820 134 K CB 1.901 34.109 32.500 -0.486 0.000 1.292 134 K HN 0.705 nan 8.250 nan 0.000 0.436 135 N N 1.905 119.161 118.700 -2.406 0.000 2.498 135 N HA 0.071 4.812 4.740 0.002 0.000 0.272 135 N C -1.366 173.265 175.510 -1.466 0.000 1.534 135 N CA -0.324 51.633 53.050 -1.821 0.000 0.873 135 N CB 0.427 37.918 38.487 -1.660 0.000 1.415 135 N HN 0.512 nan 8.380 nan 0.000 0.496 136 W N 1.464 122.215 121.300 -0.915 0.000 2.148 136 W HA 0.141 4.802 4.660 0.002 0.000 0.347 136 W C 1.251 177.452 176.519 -0.532 0.000 1.288 136 W CA -0.171 56.829 57.345 -0.574 0.000 1.252 136 W CB 0.469 29.673 29.460 -0.428 0.000 1.156 136 W HN -0.009 nan 8.180 nan 0.000 0.580 137 E N 1.639 121.649 120.200 -0.317 0.000 2.129 137 E HA 0.025 4.376 4.350 0.002 0.000 0.283 137 E C 0.686 177.155 176.600 -0.219 0.000 1.080 137 E CA 0.318 56.493 56.400 -0.375 0.000 0.867 137 E CB 0.966 30.219 29.700 -0.745 0.000 1.056 137 E HN 0.621 nan 8.360 nan 0.000 0.404 138 T N 0.690 115.154 114.554 -0.151 0.000 2.964 138 T HA 0.109 4.460 4.350 0.002 0.000 0.250 138 T C 0.691 175.346 174.700 -0.075 0.000 0.982 138 T CA -0.355 61.679 62.100 -0.110 0.000 0.959 138 T CB 0.128 68.934 68.868 -0.104 0.000 1.141 138 T HN 0.166 nan 8.240 nan 0.000 0.494 139 E N 1.470 121.627 120.200 -0.071 0.000 2.352 139 E HA 0.290 4.642 4.350 0.002 0.000 0.197 139 E C 0.892 177.479 176.600 -0.022 0.000 1.224 139 E CA 0.029 56.402 56.400 -0.045 0.000 1.118 139 E CB -0.220 29.451 29.700 -0.048 0.000 1.198 139 E HN 0.801 nan 8.360 nan 0.000 0.454 140 I N -2.931 117.631 120.570 -0.014 0.000 3.208 140 I HA -0.038 4.133 4.170 0.002 0.000 0.267 140 I C -0.095 176.032 176.117 0.018 0.000 1.013 140 I CA 0.344 61.652 61.300 0.012 0.000 1.580 140 I CB 0.300 38.320 38.000 0.034 0.000 2.019 140 I HN 0.023 nan 8.210 nan 0.000 0.342 141 T N 0.825 115.399 114.554 0.032 0.000 2.936 141 T HA 0.796 5.147 4.350 0.002 0.000 0.282 141 T C -0.082 174.605 174.700 -0.021 0.000 1.003 141 T CA -0.004 62.118 62.100 0.037 0.000 1.005 141 T CB 1.794 70.733 68.868 0.118 0.000 1.097 141 T HN 0.563 nan 8.240 nan 0.000 0.532 142 A N 2.485 125.280 122.820 -0.042 0.000 2.511 142 A HA 0.512 4.833 4.320 0.002 0.000 0.340 142 A C 0.225 177.723 177.584 -0.144 0.000 1.396 142 A CA -0.776 51.206 52.037 -0.091 0.000 0.887 142 A CB 0.040 18.993 19.000 -0.080 0.000 1.145 142 A HN 0.685 nan 8.150 nan 0.000 0.497 143 Q N 2.164 121.854 119.800 -0.184 0.000 2.340 143 Q HA 0.359 4.701 4.340 0.002 0.000 0.249 143 Q C -2.371 173.270 176.000 -0.598 0.000 0.957 143 Q CA -1.904 53.735 55.803 -0.273 0.000 0.882 143 Q CB 0.767 29.398 28.738 -0.179 0.000 1.235 143 Q HN 0.474 nan 8.270 nan 0.000 0.439 144 P HA 0.190 nan 4.420 nan 0.000 0.281 144 P C -0.574 176.543 177.300 -0.306 0.000 1.249 144 P CA -0.284 62.395 63.100 -0.703 0.000 0.810 144 P CB 0.797 31.904 31.700 -0.987 0.000 1.008 145 D N -1.134 119.197 120.400 -0.115 0.000 2.563 145 D HA 0.114 4.755 4.640 0.002 0.000 0.256 145 D C 1.364 177.668 176.300 0.006 0.000 1.400 145 D CA -0.156 53.810 54.000 -0.056 0.000 0.800 145 D CB -0.826 39.954 40.800 -0.033 0.000 1.145 145 D HN 0.410 nan 8.370 nan 0.000 0.501 146 G N -0.095 108.732 108.800 0.046 0.000 2.985 146 G HA2 0.416 4.377 3.960 0.002 0.000 0.209 146 G HA3 0.416 4.377 3.960 0.002 0.000 0.209 146 G C 1.162 176.095 174.900 0.057 0.000 1.165 146 G CA 0.144 45.284 45.100 0.067 0.000 0.776 146 G HN 0.607 nan 8.290 nan 0.000 0.541 147 G N 1.232 110.061 108.800 0.047 0.000 2.627 147 G HA2 -0.382 3.580 3.960 0.002 0.000 0.312 147 G HA3 -0.382 3.580 3.960 0.002 0.000 0.312 147 G C 1.064 175.981 174.900 0.029 0.000 1.299 147 G CA 0.590 45.709 45.100 0.032 0.000 0.989 147 G HN 0.379 nan 8.290 nan 0.000 0.547 148 K N 1.304 121.705 120.400 0.003 0.000 2.555 148 K HA 0.019 4.340 4.320 0.002 0.000 0.193 148 K C 2.474 179.074 176.600 0.001 0.000 1.032 148 K CA 1.442 57.720 56.287 -0.016 0.000 1.004 148 K CB -0.219 32.266 32.500 -0.025 0.000 0.804 148 K HN 0.686 nan 8.250 nan 0.000 0.496 149 T N -2.354 112.216 114.554 0.027 0.000 3.065 149 T HA 0.088 4.439 4.350 0.002 0.000 0.252 149 T C 0.332 175.072 174.700 0.067 0.000 1.099 149 T CA -0.064 62.060 62.100 0.039 0.000 1.063 149 T CB 0.193 69.086 68.868 0.042 0.000 0.948 149 T HN 0.051 nan 8.240 nan 0.000 0.506 150 E N 1.299 121.555 120.200 0.093 0.000 2.283 150 E HA 0.371 4.722 4.350 0.002 0.000 0.258 150 E C -0.753 175.960 176.600 0.187 0.000 0.893 150 E CA -0.624 55.871 56.400 0.158 0.000 0.798 150 E CB 1.273 31.097 29.700 0.207 0.000 1.242 150 E HN 0.117 nan 8.360 nan 0.000 0.414 151 N N 1.246 120.008 118.700 0.103 0.000 2.197 151 N HA 0.140 4.881 4.740 0.002 0.000 0.228 151 N C -0.611 174.877 175.510 -0.036 0.000 1.212 151 N CA -0.006 53.010 53.050 -0.057 0.000 0.883 151 N CB 0.718 39.068 38.487 -0.229 0.000 1.107 151 N HN 0.243 nan 8.380 nan 0.000 0.519 152 c N 0.943 119.651 118.600 0.181 0.000 2.529 152 c HA 0.876 5.447 4.570 0.002 0.000 0.329 152 c C 0.450 174.854 174.090 0.522 0.000 1.194 152 c CA -0.792 55.623 56.329 0.143 0.000 1.779 152 c CB 1.304 43.708 42.510 -0.178 0.000 2.322 152 c HN 0.378 nan 8.230 nan 0.000 0.500 153 A N 1.466 124.579 122.820 0.487 0.000 2.340 153 A HA 0.899 5.220 4.320 0.002 0.000 0.331 153 A C -0.501 177.258 177.584 0.292 0.000 1.140 153 A CA -0.376 51.860 52.037 0.332 0.000 0.801 153 A CB 1.053 20.071 19.000 0.030 0.000 1.234 153 A HN 1.633 nan 8.150 nan 0.000 0.469 154 V N 0.411 120.435 119.914 0.183 0.000 2.962 154 V HA 0.816 4.937 4.120 0.002 0.000 0.313 154 V C -0.720 175.397 176.094 0.038 0.000 1.099 154 V CA -0.863 61.486 62.300 0.082 0.000 0.971 154 V CB 1.508 33.333 31.823 0.003 0.000 1.028 154 V HN 1.133 nan 8.190 nan 0.000 0.430 155 L N 2.880 124.087 121.223 -0.027 0.000 2.295 155 L HA 0.776 5.117 4.340 0.002 0.000 0.285 155 L C 0.071 177.039 176.870 0.163 0.000 1.035 155 L CA -0.061 54.824 54.840 0.076 0.000 0.806 155 L CB 1.892 43.941 42.059 -0.016 0.000 1.214 155 L HN 0.966 nan 8.230 nan 0.000 0.426 156 S N 2.651 118.528 115.700 0.295 0.000 2.433 156 S HA 0.432 4.903 4.470 0.002 0.000 0.310 156 S C 1.023 175.773 174.600 0.249 0.000 1.097 156 S CA -0.073 58.253 58.200 0.210 0.000 1.103 156 S CB 1.434 64.772 63.200 0.229 0.000 0.992 156 S HN 0.919 nan 8.310 nan 0.000 0.469 157 G N 3.483 112.401 108.800 0.198 0.000 2.443 157 G HA2 -0.044 3.917 3.960 0.002 0.000 0.219 157 G HA3 -0.044 3.917 3.960 0.002 0.000 0.219 157 G C 1.414 176.489 174.900 0.293 0.000 1.131 157 G CA 0.737 46.022 45.100 0.309 0.000 0.775 157 G HN 0.869 nan 8.290 nan 0.000 0.547 158 A N 0.716 123.621 122.820 0.142 0.000 1.968 158 A HA 0.468 4.789 4.320 0.002 0.000 0.217 158 A C 2.316 179.974 177.584 0.124 0.000 1.169 158 A CA 1.635 53.731 52.037 0.098 0.000 0.638 158 A CB -0.247 18.763 19.000 0.016 0.000 0.812 158 A HN 0.729 nan 8.150 nan 0.000 0.446 159 A N -0.862 122.061 122.820 0.172 0.000 2.532 159 A HA 0.346 4.667 4.320 0.002 0.000 0.273 159 A C 0.648 178.259 177.584 0.045 0.000 1.342 159 A CA 0.154 52.307 52.037 0.193 0.000 0.929 159 A CB -0.856 18.429 19.000 0.476 0.000 1.051 159 A HN 0.549 nan 8.150 nan 0.000 0.521 160 N N -1.355 117.320 118.700 -0.042 0.000 2.776 160 N HA -0.218 4.523 4.740 0.002 0.000 0.250 160 N C 0.810 175.842 175.510 -0.796 0.000 1.112 160 N CA 0.831 53.637 53.050 -0.407 0.000 0.733 160 N CB -1.086 37.273 38.487 -0.213 0.000 1.097 160 N HN 1.414 nan 8.380 nan 0.000 0.558 161 G N -0.492 108.008 108.800 -0.501 0.000 2.143 161 G HA2 -0.308 3.654 3.960 0.002 0.000 0.248 161 G HA3 -0.308 3.654 3.960 0.002 0.000 0.248 161 G C 0.071 174.994 174.900 0.039 0.000 0.991 161 G CA 0.684 45.663 45.100 -0.202 0.000 0.689 161 G HN 0.309 nan 8.290 nan 0.000 0.522 162 K N -0.568 119.853 120.400 0.035 0.000 2.126 162 K HA 0.420 4.741 4.320 0.002 0.000 0.257 162 K C 0.319 177.020 176.600 0.170 0.000 1.007 162 K CA -0.411 55.842 56.287 -0.055 0.000 0.928 162 K CB 0.635 33.039 32.500 -0.159 0.000 1.013 162 K HN 0.227 nan 8.250 nan 0.000 0.473 163 W N 1.489 122.607 121.300 -0.303 0.000 2.448 163 W HA 0.426 5.087 4.660 0.002 0.000 0.339 163 W C -0.227 176.065 176.519 -0.378 0.000 1.124 163 W CA -0.783 56.402 57.345 -0.268 0.000 1.262 163 W CB -0.268 28.832 29.460 -0.601 0.000 1.251 163 W HN 0.273 nan 8.180 nan 0.000 0.597 164 F N 1.314 121.528 119.950 0.440 0.000 2.581 164 F HA 0.155 4.683 4.527 0.002 0.000 0.311 164 F C 0.317 176.372 175.800 0.425 0.000 1.113 164 F CA -1.205 57.029 58.000 0.391 0.000 0.935 164 F CB 1.328 40.448 39.000 0.201 0.000 1.232 164 F HN 0.145 nan 8.300 nan 0.000 0.445 165 D N 1.691 122.385 120.400 0.490 0.000 2.344 165 D HA 0.434 5.075 4.640 0.002 0.000 0.244 165 D C -0.648 175.877 176.300 0.375 0.000 1.134 165 D CA -0.393 53.852 54.000 0.409 0.000 0.930 165 D CB 2.015 42.978 40.800 0.272 0.000 1.175 165 D HN 0.618 nan 8.370 nan 0.000 0.437 166 K N -0.431 120.196 120.400 0.379 0.000 2.575 166 K HA 0.291 4.613 4.320 0.002 0.000 0.279 166 K C -1.085 175.706 176.600 0.318 0.000 0.969 166 K CA -0.947 55.529 56.287 0.316 0.000 0.868 166 K CB 1.965 34.647 32.500 0.304 0.000 1.457 166 K HN 0.358 nan 8.250 nan 0.000 0.426 167 R N 2.500 123.157 120.500 0.262 0.000 2.404 167 R HA 0.084 4.425 4.340 0.002 0.000 0.315 167 R C 0.198 176.685 176.300 0.311 0.000 1.032 167 R CA 0.049 56.282 56.100 0.222 0.000 0.992 167 R CB -0.230 30.170 30.300 0.167 0.000 0.959 167 R HN 0.819 nan 8.270 nan 0.000 0.428 168 c N 3.715 122.404 118.600 0.149 0.000 2.403 168 c HA -0.129 4.442 4.570 0.002 0.000 0.279 168 c C 1.880 176.019 174.090 0.083 0.000 1.269 168 c CA 0.843 57.158 56.329 -0.024 0.000 1.774 168 c CB -0.884 41.505 42.510 -0.202 0.000 1.993 168 c HN 0.811 nan 8.230 nan 0.000 0.496 169 R N 0.490 121.087 120.500 0.162 0.000 2.310 169 R HA 0.101 4.442 4.340 0.002 0.000 0.202 169 R C -0.089 176.359 176.300 0.247 0.000 0.933 169 R CA 0.030 56.232 56.100 0.171 0.000 1.054 169 R CB -0.213 30.154 30.300 0.111 0.000 0.985 169 R HN 0.516 nan 8.270 nan 0.000 0.489 170 D N 1.971 122.586 120.400 0.358 0.000 2.361 170 D HA 0.032 4.673 4.640 0.002 0.000 0.239 170 D C -0.006 176.562 176.300 0.445 0.000 1.200 170 D CA 0.487 54.684 54.000 0.328 0.000 0.915 170 D CB 0.632 41.589 40.800 0.261 0.000 1.170 170 D HN -0.017 nan 8.370 nan 0.000 0.444 171 Q N 0.535 120.489 119.800 0.257 0.000 2.322 171 Q HA 0.517 4.858 4.340 0.002 0.000 0.265 171 Q C -0.952 175.111 176.000 0.104 0.000 0.985 171 Q CA -0.745 55.215 55.803 0.260 0.000 0.849 171 Q CB 1.908 30.747 28.738 0.169 0.000 1.274 171 Q HN 0.142 nan 8.270 nan 0.000 0.449 172 L N 3.353 124.628 121.223 0.088 0.000 2.409 172 L HA 0.619 4.960 4.340 0.002 0.000 0.255 172 L C -2.458 174.440 176.870 0.047 0.000 1.027 172 L CA -2.226 52.510 54.840 -0.174 0.000 0.834 172 L CB 2.055 43.618 42.059 -0.827 0.000 1.426 172 L HN 0.433 nan 8.230 nan 0.000 0.411 173 P HA 0.335 nan 4.420 nan 0.000 0.274 173 P C -1.704 175.751 177.300 0.259 0.000 1.256 173 P CA 0.123 63.313 63.100 0.151 0.000 0.795 173 P CB 0.591 32.284 31.700 -0.011 0.000 1.038 174 Y N -2.574 117.802 120.300 0.127 0.000 2.670 174 Y HA 0.722 5.273 4.550 0.002 0.000 0.334 174 Y C -1.266 174.764 175.900 0.216 0.000 1.185 174 Y CA -1.520 56.677 58.100 0.161 0.000 1.053 174 Y CB 0.681 39.297 38.460 0.259 0.000 1.298 174 Y HN 0.097 nan 8.280 nan 0.000 0.459 175 I N 2.152 122.853 120.570 0.219 0.000 2.466 175 I HA 0.445 4.616 4.170 0.002 0.000 0.289 175 I C -0.891 175.386 176.117 0.267 0.000 1.026 175 I CA -0.698 60.717 61.300 0.191 0.000 1.078 175 I CB 1.661 39.695 38.000 0.056 0.000 1.249 175 I HN 0.690 nan 8.210 nan 0.000 0.429 176 c N 4.342 123.175 118.600 0.389 0.000 2.364 176 c HA 0.421 4.992 4.570 0.002 0.000 0.356 176 c C 0.294 174.423 174.090 0.066 0.000 1.201 176 c CA -0.379 56.040 56.329 0.150 0.000 2.227 176 c CB 1.205 43.749 42.510 0.057 0.000 2.387 176 c HN 0.679 nan 8.230 nan 0.000 0.546 177 Q N 0.690 120.383 119.800 -0.178 0.000 2.312 177 Q HA 0.674 5.015 4.340 0.002 0.000 0.263 177 Q C -1.832 173.863 176.000 -0.509 0.000 0.995 177 Q CA -0.279 55.508 55.803 -0.027 0.000 0.853 177 Q CB 0.963 29.794 28.738 0.155 0.000 1.300 177 Q HN 0.671 nan 8.270 nan 0.000 0.448 178 F N 0.770 120.752 119.950 0.054 0.000 2.529 178 F HA 0.543 5.071 4.527 0.002 0.000 0.320 178 F C 0.624 176.399 175.800 -0.042 0.000 1.118 178 F CA -0.848 57.161 58.000 0.016 0.000 0.915 178 F CB 1.978 40.992 39.000 0.023 0.000 1.161 178 F HN 0.581 nan 8.300 nan 0.000 0.445 179 G N 2.541 111.412 108.800 0.118 0.000 2.372 179 G HA2 0.513 4.474 3.960 0.002 0.000 0.283 179 G HA3 0.513 4.474 3.960 0.002 0.000 0.283 179 G C -0.194 174.744 174.900 0.063 0.000 1.177 179 G CA -0.275 44.855 45.100 0.050 0.000 0.842 179 G HN 0.799 nan 8.290 nan 0.000 0.503 180 I N 2.546 123.133 120.570 0.028 0.000 3.491 180 I HA 0.198 4.370 4.170 0.002 0.000 0.332 180 I C -0.006 176.165 176.117 0.090 0.000 1.565 180 I CA 0.107 61.431 61.300 0.041 0.000 1.050 180 I CB -0.257 37.746 38.000 0.004 0.000 1.348 180 I HN 0.360 nan 8.210 nan 0.000 0.506 181 V N 0.000 119.963 119.914 0.081 0.000 2.409 181 V HA 0.000 4.121 4.120 0.002 0.000 0.244 181 V CA 0.000 62.359 62.300 0.099 0.000 1.235 181 V CB 0.000 31.883 31.823 0.100 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556