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 1v8p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVLSSFKV LEDPPLDEVL RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 A N 0.516 123.355 122.820 0.033 0.000 2.434 2 A HA 0.437 4.757 4.320 0.000 0.000 0.686 2 A C -0.435 177.169 177.584 0.033 0.000 0.139 2 A CA -0.053 52.000 52.037 0.025 0.000 0.030 2 A CB -1.961 17.047 19.000 0.013 0.000 3.972 2 A HN 2.793 nan 8.150 nan 0.000 0.548 3 V N 3.836 123.769 119.914 0.033 0.000 2.655 3 V HA 0.211 4.332 4.120 0.000 0.000 0.300 3 V C 1.369 177.460 176.094 -0.005 0.000 1.044 3 V CA 1.447 63.773 62.300 0.044 0.000 1.095 3 V CB 1.203 33.056 31.823 0.050 0.000 0.952 3 V HN 1.002 nan 8.190 nan 0.000 0.485 4 E N 2.247 122.437 120.200 -0.016 0.000 2.414 4 E HA 0.185 4.535 4.350 0.000 0.000 0.208 4 E C -0.923 175.446 176.600 -0.385 0.000 0.820 4 E CA 0.155 56.411 56.400 -0.240 0.000 1.143 4 E CB 0.870 30.345 29.700 -0.376 0.000 1.150 4 E HN 0.722 nan 8.360 nan 0.000 0.540 5 Y N 0.426 120.740 120.300 0.023 0.000 2.446 5 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 5 Y C -0.602 175.325 175.900 0.045 0.000 0.984 5 Y CA -1.267 56.846 58.100 0.022 0.000 1.058 5 Y CB 1.480 39.947 38.460 0.013 0.000 1.220 5 Y HN -0.100 nan 8.280 nan 0.000 0.455 6 L N 3.638 124.972 121.223 0.185 0.000 2.280 6 L HA 0.704 5.044 4.340 0.000 0.000 0.287 6 L C -1.295 175.639 176.870 0.107 0.000 1.023 6 L CA -0.641 54.284 54.840 0.141 0.000 0.819 6 L CB 0.926 43.061 42.059 0.126 0.000 1.212 6 L HN 0.465 nan 8.230 nan 0.000 0.420 7 V N 5.211 125.150 119.914 0.040 0.000 2.394 7 V HA 0.392 4.512 4.120 0.000 0.000 0.282 7 V C -0.103 175.887 176.094 -0.173 0.000 1.031 7 V CA -0.668 61.569 62.300 -0.104 0.000 0.881 7 V CB 1.308 32.987 31.823 -0.240 0.000 0.982 7 V HN 0.897 nan 8.190 nan 0.000 0.451 8 D N 4.540 124.747 120.400 -0.322 0.000 2.506 8 D HA 0.429 5.069 4.640 0.000 0.000 0.272 8 D C 1.161 177.246 176.300 -0.358 0.000 1.214 8 D CA -0.058 53.564 54.000 -0.630 0.000 1.067 8 D CB 1.447 41.523 40.800 -1.206 0.000 1.117 8 D HN 0.414 nan 8.370 nan 0.000 0.578 9 A N 0.071 122.707 122.820 -0.306 0.000 1.908 9 A HA -0.166 4.154 4.320 0.000 0.000 0.218 9 A C 2.136 179.663 177.584 -0.095 0.000 1.181 9 A CA 2.751 54.706 52.037 -0.136 0.000 0.627 9 A CB -1.210 17.739 19.000 -0.085 0.000 0.818 9 A HN 0.672 nan 8.150 nan 0.000 0.445 10 S N -0.388 115.230 115.700 -0.137 0.000 2.428 10 S HA 0.214 4.684 4.470 0.000 0.000 0.230 10 S C 1.963 176.550 174.600 -0.022 0.000 1.014 10 S CA 1.090 59.246 58.200 -0.073 0.000 0.957 10 S CB -0.372 62.772 63.200 -0.093 0.000 0.784 10 S HN 0.811 nan 8.310 nan 0.000 0.499 11 A N 2.221 124.985 122.820 -0.093 0.000 1.898 11 A HA 0.234 4.554 4.320 0.000 0.000 0.214 11 A C 2.217 179.748 177.584 -0.089 0.000 1.183 11 A CA 1.050 53.029 52.037 -0.096 0.000 0.622 11 A CB -0.766 18.142 19.000 -0.153 0.000 0.824 11 A HN 0.491 nan 8.150 nan 0.000 0.444 12 L N -1.459 119.689 121.223 -0.126 0.000 2.017 12 L HA -0.176 4.164 4.340 0.000 0.000 0.208 12 L C 2.278 179.166 176.870 0.030 0.000 1.073 12 L CA 2.284 57.036 54.840 -0.146 0.000 0.745 12 L CB -1.230 40.698 42.059 -0.220 0.000 0.894 12 L HN 0.492 nan 8.230 nan 0.000 0.432 13 Y N 0.633 120.900 120.300 -0.056 0.000 2.128 13 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 13 Y C 2.693 178.623 175.900 0.050 0.000 1.154 13 Y CA 2.140 60.244 58.100 0.007 0.000 1.149 13 Y CB -0.551 37.908 38.460 -0.001 0.000 0.976 13 Y HN 0.326 nan 8.280 nan 0.000 0.505 14 A N -0.305 122.625 122.820 0.184 0.000 1.877 14 A HA -0.177 4.144 4.320 0.000 0.000 0.216 14 A C 2.296 180.007 177.584 0.213 0.000 1.186 14 A CA 1.719 53.855 52.037 0.166 0.000 0.620 14 A CB -1.171 17.902 19.000 0.122 0.000 0.822 14 A HN 0.488 nan 8.150 nan 0.000 0.443 15 L N -0.593 120.714 121.223 0.141 0.000 2.127 15 L HA -0.227 4.113 4.340 0.000 0.000 0.211 15 L C 2.952 180.094 176.870 0.453 0.000 1.089 15 L CA 0.861 55.814 54.840 0.188 0.000 0.757 15 L CB -0.472 41.433 42.059 -0.255 0.000 0.899 15 L HN 0.462 nan 8.230 nan 0.000 0.434 16 A N -0.157 122.836 122.820 0.288 0.000 2.131 16 A HA -0.122 4.198 4.320 0.000 0.000 0.220 16 A C 2.167 179.938 177.584 0.312 0.000 1.158 16 A CA 1.631 53.846 52.037 0.297 0.000 0.665 16 A CB -0.481 18.527 19.000 0.014 0.000 0.795 16 A HN 0.423 nan 8.150 nan 0.000 0.460 17 A N -2.117 120.808 122.820 0.175 0.000 2.345 17 A HA 0.245 4.565 4.320 0.000 0.000 0.225 17 A C 0.962 178.379 177.584 -0.279 0.000 1.243 17 A CA 0.075 52.073 52.037 -0.064 0.000 0.875 17 A CB -0.170 18.698 19.000 -0.220 0.000 0.929 17 A HN 0.583 nan 8.150 nan 0.000 0.502 18 H N -2.839 116.460 119.070 0.381 0.000 2.750 18 H HA 0.073 4.629 4.556 0.000 0.000 0.252 18 H C 0.777 176.254 175.328 0.248 0.000 1.176 18 H CA -0.434 55.815 56.048 0.335 0.000 0.987 18 H CB -0.237 29.745 29.762 0.368 0.000 1.810 18 H HN 0.478 nan 8.280 nan 0.000 0.630 19 Y N 3.143 123.500 120.300 0.095 0.000 2.012 19 Y HA -0.449 4.101 4.550 0.000 0.000 0.243 19 Y C 1.906 177.332 175.900 -0.789 0.000 1.237 19 Y CA 2.490 60.278 58.100 -0.521 0.000 1.057 19 Y CB -0.229 38.096 38.460 -0.225 0.000 0.866 19 Y HN 0.208 nan 8.280 nan 0.000 0.511 20 D N -0.133 120.103 120.400 -0.274 0.000 2.149 20 D HA -0.225 4.415 4.640 0.000 0.000 0.194 20 D C 1.944 178.079 176.300 -0.275 0.000 1.001 20 D CA 2.107 55.945 54.000 -0.270 0.000 0.849 20 D CB -0.356 40.406 40.800 -0.064 0.000 0.939 20 D HN 0.536 nan 8.370 nan 0.000 0.449 21 K N 0.110 120.440 120.400 -0.118 0.000 2.360 21 K HA -0.107 4.213 4.320 0.000 0.000 0.201 21 K C 1.865 178.534 176.600 0.115 0.000 1.046 21 K CA 0.883 57.196 56.287 0.042 0.000 0.945 21 K CB 0.013 32.630 32.500 0.194 0.000 0.750 21 K HN 0.517 nan 8.250 nan 0.000 0.464 22 W N 0.023 121.296 121.300 -0.045 0.000 2.520 22 W HA 0.164 4.824 4.660 0.000 0.000 0.272 22 W C 1.239 177.646 176.519 -0.188 0.000 0.984 22 W CA -0.264 57.063 57.345 -0.029 0.000 1.314 22 W CB -0.612 28.826 29.460 -0.036 0.000 0.945 22 W HN -0.138 nan 8.180 nan 0.000 0.596 23 I N 2.310 122.362 120.570 -0.864 0.000 2.236 23 I HA -0.348 3.822 4.170 0.000 0.000 0.249 23 I C 2.186 178.070 176.117 -0.390 0.000 1.102 23 I CA 2.483 63.309 61.300 -0.790 0.000 1.365 23 I CB -0.964 36.359 38.000 -1.128 0.000 1.051 23 I HN -0.106 nan 8.210 nan 0.000 0.420 24 K N 0.211 120.373 120.400 -0.397 0.000 2.360 24 K HA -0.111 4.210 4.320 0.000 0.000 0.201 24 K C 1.281 177.668 176.600 -0.355 0.000 1.046 24 K CA 1.338 57.400 56.287 -0.376 0.000 0.945 24 K CB -0.518 31.713 32.500 -0.448 0.000 0.750 24 K HN 0.538 nan 8.250 nan 0.000 0.464 25 H N 1.048 120.095 119.070 -0.038 0.000 2.549 25 H HA 0.143 4.699 4.556 0.000 0.000 0.279 25 H C 1.523 176.867 175.328 0.027 0.000 1.018 25 H CA 0.278 56.336 56.048 0.017 0.000 1.175 25 H CB 0.345 30.137 29.762 0.049 0.000 1.485 25 H HN 0.361 nan 8.280 nan 0.000 0.543 26 R N 1.130 121.668 120.500 0.063 0.000 2.226 26 R HA -0.134 4.206 4.340 0.000 0.000 0.246 26 R C 1.056 177.366 176.300 0.018 0.000 1.161 26 R CA 1.338 57.437 56.100 -0.001 0.000 0.997 26 R CB -0.104 30.140 30.300 -0.092 0.000 0.870 26 R HN 0.063 nan 8.270 nan 0.000 0.465 27 E N 1.340 121.570 120.200 0.050 0.000 2.274 27 E HA -0.098 4.252 4.350 0.000 0.000 0.194 27 E C 1.142 177.799 176.600 0.095 0.000 0.996 27 E CA 1.073 57.509 56.400 0.060 0.000 0.840 27 E CB 0.099 29.830 29.700 0.051 0.000 0.772 27 E HN 0.591 nan 8.360 nan 0.000 0.491 28 K N 0.042 120.525 120.400 0.140 0.000 2.404 28 K HA 0.082 4.402 4.320 0.000 0.000 0.194 28 K C 0.093 176.846 176.600 0.254 0.000 1.023 28 K CA -0.016 56.386 56.287 0.193 0.000 1.094 28 K CB 0.567 33.232 32.500 0.276 0.000 0.841 28 K HN -0.097 nan 8.250 nan 0.000 0.523 29 L N 0.705 122.046 121.223 0.196 0.000 2.322 29 L HA 0.574 4.914 4.340 0.000 0.000 0.279 29 L C -0.083 176.977 176.870 0.316 0.000 1.036 29 L CA -0.848 54.148 54.840 0.260 0.000 0.807 29 L CB 1.245 43.401 42.059 0.163 0.000 1.226 29 L HN -0.001 nan 8.230 nan 0.000 0.433 30 A N 3.191 126.222 122.820 0.352 0.000 2.593 30 A HA 0.951 5.271 4.320 0.000 0.000 0.290 30 A C -0.885 176.793 177.584 0.156 0.000 1.126 30 A CA -0.432 51.763 52.037 0.264 0.000 0.695 30 A CB 1.903 20.992 19.000 0.147 0.000 1.290 30 A HN 0.666 nan 8.150 nan 0.000 0.414 31 I N -2.493 118.122 120.570 0.074 0.000 3.467 31 I HA 0.763 4.933 4.170 0.000 0.000 0.314 31 I C -1.323 174.797 176.117 0.004 0.000 1.177 31 I CA -1.178 60.127 61.300 0.008 0.000 0.943 31 I CB 1.627 39.558 38.000 -0.114 0.000 1.338 31 I HN 0.553 nan 8.210 nan 0.000 0.482 32 L N 0.625 121.861 121.223 0.021 0.000 2.304 32 L HA 0.485 4.826 4.340 0.000 0.000 0.268 32 L C 1.234 178.083 176.870 -0.035 0.000 1.010 32 L CA -0.945 53.861 54.840 -0.057 0.000 0.813 32 L CB 1.140 43.122 42.059 -0.129 0.000 1.315 32 L HN 0.589 nan 8.230 nan 0.000 0.445 33 H N 0.461 119.588 119.070 0.095 0.000 2.387 33 H HA -0.126 4.430 4.556 0.000 0.000 0.299 33 H C 1.952 177.436 175.328 0.259 0.000 1.099 33 H CA 1.450 57.595 56.048 0.162 0.000 1.315 33 H CB 0.364 30.233 29.762 0.179 0.000 1.380 33 H HN 0.462 nan 8.280 nan 0.000 0.513 34 L N 0.787 122.200 121.223 0.317 0.000 2.043 34 L HA -0.217 4.123 4.340 0.000 0.000 0.212 34 L C 2.133 179.189 176.870 0.310 0.000 1.075 34 L CA 1.803 56.836 54.840 0.321 0.000 0.752 34 L CB -0.533 41.632 42.059 0.177 0.000 0.891 34 L HN 0.308 nan 8.230 nan 0.000 0.432 35 T N 0.207 114.907 114.554 0.244 0.000 2.699 35 T HA -0.265 4.085 4.350 0.000 0.000 0.268 35 T C 1.827 176.575 174.700 0.080 0.000 1.036 35 T CA 1.854 64.059 62.100 0.176 0.000 1.147 35 T CB -0.447 68.482 68.868 0.101 0.000 0.862 35 T HN 0.311 nan 8.240 nan 0.000 0.446 36 I N 0.006 120.595 120.570 0.030 0.000 2.118 36 I HA -0.256 3.914 4.170 0.000 0.000 0.241 36 I C 2.295 178.318 176.117 -0.158 0.000 1.070 36 I CA 1.802 63.034 61.300 -0.113 0.000 1.327 36 I CB -0.495 37.350 38.000 -0.258 0.000 1.034 36 I HN 0.241 nan 8.210 nan 0.000 0.405 37 Y N 0.805 121.132 120.300 0.046 0.000 2.181 37 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 37 Y C 2.592 178.485 175.900 -0.011 0.000 1.146 37 Y CA 1.321 59.428 58.100 0.012 0.000 1.164 37 Y CB -0.543 37.916 38.460 -0.002 0.000 0.982 37 Y HN 0.175 nan 8.280 nan 0.000 0.515 38 E N -0.010 120.266 120.200 0.126 0.000 2.110 38 E HA -0.198 4.152 4.350 0.000 0.000 0.193 38 E C 2.401 179.012 176.600 0.019 0.000 0.988 38 E CA 0.897 57.309 56.400 0.020 0.000 0.804 38 E CB -0.276 29.421 29.700 -0.005 0.000 0.745 38 E HN 0.487 nan 8.360 nan 0.000 0.458 39 A N 1.256 124.109 122.820 0.054 0.000 1.898 39 A HA -0.067 4.253 4.320 0.000 0.000 0.216 39 A C 2.426 180.106 177.584 0.159 0.000 1.181 39 A CA 1.591 53.701 52.037 0.123 0.000 0.620 39 A CB -1.061 18.027 19.000 0.147 0.000 0.819 39 A HN 0.350 nan 8.150 nan 0.000 0.442 40 G N -0.089 108.775 108.800 0.107 0.000 2.421 40 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 40 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 40 G C 1.567 176.571 174.900 0.173 0.000 1.171 40 G CA 1.037 46.211 45.100 0.123 0.000 0.775 40 G HN 0.582 nan 8.290 nan 0.000 0.543 41 N N 1.118 119.903 118.700 0.141 0.000 2.223 41 N HA -0.094 4.646 4.740 0.000 0.000 0.185 41 N C 2.473 178.127 175.510 0.241 0.000 1.016 41 N CA 1.201 54.383 53.050 0.220 0.000 0.863 41 N CB -0.115 38.449 38.487 0.127 0.000 0.983 41 N HN 0.269 nan 8.380 nan 0.000 0.429 42 A N 1.452 124.319 122.820 0.079 0.000 1.897 42 A HA -0.041 4.279 4.320 0.000 0.000 0.215 42 A C 2.308 179.930 177.584 0.063 0.000 1.181 42 A CA 0.514 52.517 52.037 -0.057 0.000 0.620 42 A CB -0.645 18.116 19.000 -0.397 0.000 0.821 42 A HN 0.359 nan 8.150 nan 0.000 0.443 43 L N -1.741 119.614 121.223 0.220 0.000 2.093 43 L HA -0.162 4.178 4.340 0.000 0.000 0.208 43 L C 2.410 179.403 176.870 0.206 0.000 1.085 43 L CA 1.744 56.759 54.840 0.291 0.000 0.755 43 L CB -0.294 41.955 42.059 0.317 0.000 0.904 43 L HN 0.765 nan 8.230 nan 0.000 0.435 44 W N 1.343 122.659 121.300 0.028 0.000 2.335 44 W HA -0.252 4.408 4.660 0.000 0.000 0.311 44 W C 2.379 178.864 176.519 -0.057 0.000 1.213 44 W CA 1.722 59.042 57.345 -0.042 0.000 1.274 44 W CB -0.199 29.235 29.460 -0.044 0.000 1.148 44 W HN -0.082 nan 8.180 nan 0.000 0.498 45 K N 0.020 120.244 120.400 -0.293 0.000 2.152 45 K HA -0.197 4.123 4.320 0.000 0.000 0.206 45 K C 1.914 178.310 176.600 -0.340 0.000 1.048 45 K CA 1.873 57.852 56.287 -0.513 0.000 0.933 45 K CB -0.300 32.048 32.500 -0.252 0.000 0.721 45 K HN 0.324 nan 8.250 nan 0.000 0.447 46 E N 0.377 120.483 120.200 -0.157 0.000 2.072 46 E HA -0.149 4.202 4.350 0.000 0.000 0.191 46 E C 2.054 178.593 176.600 -0.100 0.000 0.985 46 E CA 0.961 57.319 56.400 -0.070 0.000 0.801 46 E CB -0.070 29.664 29.700 0.058 0.000 0.750 46 E HN 0.314 nan 8.360 nan 0.000 0.452 47 A N 1.396 124.132 122.820 -0.140 0.000 2.019 47 A HA -0.140 4.180 4.320 0.000 0.000 0.219 47 A C 2.059 179.459 177.584 -0.306 0.000 1.164 47 A CA 0.902 52.810 52.037 -0.215 0.000 0.644 47 A CB -0.218 18.523 19.000 -0.431 0.000 0.805 47 A HN -0.012 nan 8.150 nan 0.000 0.449 48 R N -0.503 119.745 120.500 -0.421 0.000 2.115 48 R HA 0.092 4.432 4.340 0.000 0.000 0.226 48 R C 1.219 177.365 176.300 -0.256 0.000 1.100 48 R CA 0.894 56.739 56.100 -0.425 0.000 0.980 48 R CB -0.516 29.362 30.300 -0.703 0.000 0.875 48 R HN 0.572 nan 8.270 nan 0.000 0.445 49 L N -0.654 120.443 121.223 -0.209 0.000 2.685 49 L HA 0.224 4.564 4.340 0.000 0.000 0.233 49 L C 0.955 177.783 176.870 -0.070 0.000 1.173 49 L CA 0.434 55.197 54.840 -0.127 0.000 0.961 49 L CB 0.500 42.490 42.059 -0.115 0.000 1.217 49 L HN 0.354 nan 8.230 nan 0.000 0.478 50 G N 0.348 109.114 108.800 -0.057 0.000 2.211 50 G HA2 -0.264 3.696 3.960 0.000 0.000 0.201 50 G HA3 -0.264 3.696 3.960 0.000 0.000 0.201 50 G C 0.447 175.377 174.900 0.051 0.000 0.997 50 G CA -0.367 44.733 45.100 -0.001 0.000 0.652 50 G HN 0.329 nan 8.290 nan 0.000 0.500 51 R N 1.303 121.840 120.500 0.061 0.000 2.473 51 R HA 0.326 4.666 4.340 0.000 0.000 0.315 51 R C 2.060 178.501 176.300 0.235 0.000 0.972 51 R CA 0.642 56.819 56.100 0.127 0.000 1.047 51 R CB 0.535 30.922 30.300 0.144 0.000 0.932 51 R HN 0.577 nan 8.270 nan 0.000 0.411 52 V N 1.059 121.071 119.914 0.162 0.000 2.283 52 V HA -0.133 3.987 4.120 0.000 0.000 0.243 52 V C 1.221 177.360 176.094 0.076 0.000 1.039 52 V CA 1.603 63.992 62.300 0.148 0.000 1.016 52 V CB -0.541 31.320 31.823 0.063 0.000 0.650 52 V HN 0.869 nan 8.190 nan 0.000 0.449 53 D N 0.733 121.152 120.400 0.031 0.000 2.504 53 D HA -0.112 4.528 4.640 0.000 0.000 0.243 53 D C 1.700 177.983 176.300 -0.028 0.000 1.203 53 D CA -0.094 53.866 54.000 -0.067 0.000 0.847 53 D CB -1.102 39.672 40.800 -0.045 0.000 0.973 53 D HN 0.837 nan 8.370 nan 0.000 0.490 54 W N 0.306 121.621 121.300 0.026 0.000 2.325 54 W HA -0.188 4.472 4.660 0.000 0.000 0.299 54 W C 1.406 177.954 176.519 0.049 0.000 1.215 54 W CA 1.076 58.447 57.345 0.044 0.000 1.244 54 W CB -1.235 28.257 29.460 0.053 0.000 1.140 54 W HN 0.139 nan 8.180 nan 0.000 0.523 55 A N 2.070 124.543 122.820 -0.578 0.000 1.858 55 A HA -0.016 4.304 4.320 0.000 0.000 0.216 55 A C 2.423 179.897 177.584 -0.184 0.000 1.190 55 A CA 3.130 54.843 52.037 -0.540 0.000 0.617 55 A CB -1.342 17.090 19.000 -0.946 0.000 0.827 55 A HN 0.367 nan 8.150 nan 0.000 0.443 56 A N -0.213 122.494 122.820 -0.188 0.000 1.877 56 A HA 0.131 4.451 4.320 0.000 0.000 0.216 56 A C 2.526 180.104 177.584 -0.011 0.000 1.186 56 A CA 2.305 54.285 52.037 -0.095 0.000 0.620 56 A CB -1.120 17.815 19.000 -0.108 0.000 0.822 56 A HN 1.155 nan 8.150 nan 0.000 0.443 57 A N 0.246 123.078 122.820 0.021 0.000 1.940 57 A HA -0.125 4.196 4.320 0.000 0.000 0.219 57 A C 2.519 180.177 177.584 0.123 0.000 1.176 57 A CA 2.443 54.533 52.037 0.088 0.000 0.631 57 A CB -0.994 18.070 19.000 0.107 0.000 0.814 57 A HN 1.081 nan 8.150 nan 0.000 0.446 58 S N -0.394 115.389 115.700 0.138 0.000 2.399 58 S HA -0.179 4.292 4.470 0.000 0.000 0.231 58 S C 2.032 176.691 174.600 0.098 0.000 1.022 58 S CA 1.294 59.587 58.200 0.155 0.000 0.983 58 S CB -0.406 62.934 63.200 0.233 0.000 0.803 58 S HN 0.611 nan 8.310 nan 0.000 0.480 59 R N -0.327 120.215 120.500 0.070 0.000 2.073 59 R HA -0.017 4.323 4.340 0.000 0.000 0.229 59 R C 2.506 178.844 176.300 0.063 0.000 1.120 59 R CA 1.479 57.608 56.100 0.049 0.000 0.967 59 R CB -0.538 29.774 30.300 0.020 0.000 0.862 59 R HN 0.638 nan 8.270 nan 0.000 0.436 60 H N 0.747 119.798 119.070 -0.032 0.000 2.389 60 H HA -0.041 4.515 4.556 0.000 0.000 0.299 60 H C 1.847 177.163 175.328 -0.020 0.000 1.081 60 H CA 1.367 57.380 56.048 -0.058 0.000 1.345 60 H CB -0.126 29.587 29.762 -0.080 0.000 1.393 60 H HN 0.087 nan 8.280 nan 0.000 0.520 61 L N 0.080 121.251 121.223 -0.088 0.000 2.093 61 L HA -0.152 4.188 4.340 0.000 0.000 0.208 61 L C 2.516 179.361 176.870 -0.042 0.000 1.085 61 L CA 1.587 56.362 54.840 -0.109 0.000 0.755 61 L CB -0.368 41.690 42.059 -0.003 0.000 0.904 61 L HN 0.307 nan 8.230 nan 0.000 0.435 62 K N 0.375 120.774 120.400 -0.002 0.000 2.057 62 K HA -0.291 4.030 4.320 0.000 0.000 0.207 62 K C 2.220 178.838 176.600 0.031 0.000 1.049 62 K CA 1.927 58.228 56.287 0.023 0.000 0.931 62 K CB -0.044 32.475 32.500 0.030 0.000 0.714 62 K HN 0.206 nan 8.250 nan 0.000 0.440 63 K N 0.342 120.738 120.400 -0.007 0.000 2.057 63 K HA -0.096 4.224 4.320 0.000 0.000 0.206 63 K C 1.878 178.521 176.600 0.071 0.000 1.050 63 K CA 1.227 57.515 56.287 0.002 0.000 0.935 63 K CB 0.040 32.502 32.500 -0.063 0.000 0.715 63 K HN -0.011 nan 8.250 nan 0.000 0.439 64 V N 1.670 121.597 119.914 0.022 0.000 2.295 64 V HA -0.241 3.879 4.120 0.000 0.000 0.246 64 V C 2.292 178.674 176.094 0.479 0.000 1.049 64 V CA 1.654 64.127 62.300 0.289 0.000 1.024 64 V CB -0.328 31.598 31.823 0.173 0.000 0.648 64 V HN 0.341 nan 8.190 nan 0.000 0.447 65 L N 0.756 122.149 121.223 0.284 0.000 2.275 65 L HA -0.126 4.214 4.340 0.000 0.000 0.215 65 L C 2.564 179.627 176.870 0.322 0.000 1.119 65 L CA 1.565 56.574 54.840 0.282 0.000 0.790 65 L CB -0.507 41.611 42.059 0.099 0.000 0.919 65 L HN 0.557 nan 8.230 nan 0.000 0.443 66 S N -2.180 113.663 115.700 0.239 0.000 2.481 66 S HA -0.082 4.388 4.470 0.000 0.000 0.231 66 S C 1.922 176.643 174.600 0.201 0.000 0.996 66 S CA 0.909 59.219 58.200 0.183 0.000 0.942 66 S CB -0.124 63.148 63.200 0.121 0.000 0.768 66 S HN 0.308 nan 8.310 nan 0.000 0.520 67 S N 0.881 116.738 115.700 0.261 0.000 2.481 67 S HA 0.273 4.743 4.470 0.000 0.000 0.231 67 S C 0.040 174.640 174.600 0.001 0.000 0.996 67 S CA 0.265 58.535 58.200 0.118 0.000 0.942 67 S CB -0.312 62.957 63.200 0.116 0.000 0.768 67 S HN 0.549 nan 8.310 nan 0.000 0.520 68 F N 1.939 121.979 119.950 0.149 0.000 2.397 68 F HA 0.506 5.033 4.527 0.000 0.000 0.331 68 F C 0.300 176.140 175.800 0.067 0.000 1.090 68 F CA -1.450 56.612 58.000 0.103 0.000 1.065 68 F CB 0.636 39.677 39.000 0.068 0.000 1.184 68 F HN -0.214 nan 8.300 nan 0.000 0.499 69 K N 1.214 121.761 120.400 0.246 0.000 2.237 69 K HA 0.513 4.834 4.320 0.000 0.000 0.270 69 K C -1.486 175.186 176.600 0.121 0.000 1.015 69 K CA -0.213 56.161 56.287 0.145 0.000 0.949 69 K CB 0.899 33.467 32.500 0.112 0.000 0.976 69 K HN 0.418 nan 8.250 nan 0.000 0.472 70 V N 5.999 125.939 119.914 0.042 0.000 2.384 70 V HA 0.329 4.449 4.120 0.000 0.000 0.287 70 V C 0.011 176.048 176.094 -0.095 0.000 1.020 70 V CA -0.879 61.377 62.300 -0.072 0.000 0.850 70 V CB 0.828 32.545 31.823 -0.176 0.000 0.987 70 V HN 0.682 nan 8.190 nan 0.000 0.436 71 L N 2.998 124.167 121.223 -0.089 0.000 2.456 71 L HA 0.452 4.792 4.340 0.000 0.000 0.257 71 L C 0.781 177.634 176.870 -0.029 0.000 1.162 71 L CA -0.563 54.255 54.840 -0.036 0.000 0.808 71 L CB 0.666 42.722 42.059 -0.005 0.000 1.136 71 L HN 0.601 nan 8.230 nan 0.000 0.466 72 E N 0.319 120.546 120.200 0.045 0.000 2.408 72 E HA 0.018 4.368 4.350 0.000 0.000 0.259 72 E C -0.974 175.693 176.600 0.112 0.000 1.110 72 E CA -0.485 55.979 56.400 0.107 0.000 0.929 72 E CB 0.511 30.263 29.700 0.088 0.000 0.971 72 E HN 0.377 nan 8.360 nan 0.000 0.438 73 D N 2.599 123.092 120.400 0.155 0.000 2.382 73 D HA 0.134 4.774 4.640 0.000 0.000 0.245 73 D C -2.052 174.297 176.300 0.082 0.000 1.120 73 D CA -1.074 52.999 54.000 0.122 0.000 0.890 73 D CB 0.381 41.257 40.800 0.126 0.000 1.201 73 D HN 0.151 nan 8.370 nan 0.000 0.433 74 P HA 0.303 nan 4.420 nan 0.000 0.276 74 P C -2.613 174.680 177.300 -0.012 0.000 1.252 74 P CA -1.315 61.826 63.100 0.067 0.000 0.802 74 P CB -0.317 31.423 31.700 0.067 0.000 1.035 75 P HA 0.173 nan 4.420 nan 0.000 0.276 75 P C 0.903 178.145 177.300 -0.096 0.000 1.235 75 P CA -0.300 62.759 63.100 -0.069 0.000 0.772 75 P CB 0.487 32.141 31.700 -0.077 0.000 0.871 76 L N 2.376 123.611 121.223 0.020 0.000 2.089 76 L HA -0.282 4.058 4.340 0.000 0.000 0.213 76 L C 1.799 178.709 176.870 0.067 0.000 1.079 76 L CA 1.935 56.868 54.840 0.154 0.000 0.758 76 L CB -0.416 41.702 42.059 0.098 0.000 0.891 76 L HN 0.349 nan 8.230 nan 0.000 0.433 77 D N -0.122 120.264 120.400 -0.024 0.000 2.205 77 D HA -0.272 4.369 4.640 0.000 0.000 0.190 77 D C 2.021 178.258 176.300 -0.105 0.000 1.002 77 D CA 2.109 56.078 54.000 -0.053 0.000 0.848 77 D CB -0.071 40.693 40.800 -0.060 0.000 0.975 77 D HN 0.443 nan 8.370 nan 0.000 0.449 78 E N -0.040 120.018 120.200 -0.236 0.000 2.047 78 E HA -0.104 4.246 4.350 0.000 0.000 0.191 78 E C 2.557 178.902 176.600 -0.425 0.000 0.987 78 E CA 0.585 56.756 56.400 -0.381 0.000 0.799 78 E CB -0.547 28.711 29.700 -0.736 0.000 0.752 78 E HN 0.249 nan 8.360 nan 0.000 0.449 79 V N 2.611 122.206 119.914 -0.532 0.000 2.324 79 V HA -0.262 3.858 4.120 0.000 0.000 0.250 79 V C 2.561 178.504 176.094 -0.251 0.000 1.060 79 V CA 1.506 63.521 62.300 -0.475 0.000 1.042 79 V CB -0.619 30.764 31.823 -0.733 0.000 0.650 79 V HN 0.265 nan 8.190 nan 0.000 0.450 80 L N -0.284 120.930 121.223 -0.016 0.000 2.042 80 L HA -0.228 4.112 4.340 0.000 0.000 0.210 80 L C 2.786 179.668 176.870 0.020 0.000 1.076 80 L CA 2.092 57.005 54.840 0.122 0.000 0.749 80 L CB -0.498 41.649 42.059 0.148 0.000 0.893 80 L HN 0.333 nan 8.230 nan 0.000 0.432 81 R N -0.705 119.781 120.500 -0.023 0.000 2.083 81 R HA -0.176 4.164 4.340 0.000 0.000 0.237 81 R C 2.131 178.427 176.300 -0.006 0.000 1.137 81 R CA 1.944 58.035 56.100 -0.015 0.000 0.951 81 R CB -0.237 30.049 30.300 -0.024 0.000 0.851 81 R HN 0.252 nan 8.270 nan 0.000 0.434 82 V N 0.886 120.789 119.914 -0.019 0.000 2.407 82 V HA -0.233 3.887 4.120 0.000 0.000 0.248 82 V C 2.440 178.534 176.094 0.001 0.000 1.055 82 V CA 1.875 64.181 62.300 0.010 0.000 1.049 82 V CB -0.618 31.230 31.823 0.042 0.000 0.662 82 V HN 0.525 nan 8.190 nan 0.000 0.455 83 A N -0.169 122.640 122.820 -0.018 0.000 1.898 83 A HA -0.134 4.186 4.320 0.000 0.000 0.216 83 A C 2.346 179.943 177.584 0.021 0.000 1.181 83 A CA 1.966 54.005 52.037 0.004 0.000 0.620 83 A CB -0.596 18.419 19.000 0.024 0.000 0.819 83 A HN 0.352 nan 8.150 nan 0.000 0.442 84 V N 0.056 119.983 119.914 0.021 0.000 2.427 84 V HA -0.231 3.889 4.120 0.000 0.000 0.248 84 V C 2.278 178.381 176.094 0.015 0.000 1.051 84 V CA 2.179 64.490 62.300 0.019 0.000 1.048 84 V CB -0.852 30.980 31.823 0.015 0.000 0.666 84 V HN 0.620 nan 8.190 nan 0.000 0.456 85 E N -0.064 120.144 120.200 0.014 0.000 2.216 85 E HA -0.048 4.302 4.350 0.000 0.000 0.192 85 E C 1.995 178.604 176.600 0.016 0.000 0.988 85 E CA 0.578 56.987 56.400 0.015 0.000 0.834 85 E CB 0.035 29.745 29.700 0.017 0.000 0.772 85 E HN 0.547 nan 8.360 nan 0.000 0.479 86 R N -0.681 119.830 120.500 0.018 0.000 2.472 86 R HA 0.184 4.524 4.340 0.000 0.000 0.279 86 R C 0.685 176.997 176.300 0.020 0.000 0.953 86 R CA 0.421 56.533 56.100 0.019 0.000 1.088 86 R CB 1.134 31.447 30.300 0.022 0.000 1.197 86 R HN 0.134 nan 8.270 nan 0.000 0.536 87 G N 1.858 110.671 108.800 0.020 0.000 2.198 87 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 87 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 87 G C 0.048 174.965 174.900 0.029 0.000 1.025 87 G CA 0.228 45.342 45.100 0.023 0.000 0.769 87 G HN 0.165 nan 8.290 nan 0.000 0.507 88 L N 0.264 121.507 121.223 0.032 0.000 2.358 88 L HA 0.686 5.026 4.340 0.000 0.000 0.268 88 L C 1.483 178.384 176.870 0.052 0.000 1.032 88 L CA -0.528 54.338 54.840 0.043 0.000 0.805 88 L CB 1.270 43.353 42.059 0.040 0.000 1.253 88 L HN 0.338 nan 8.230 nan 0.000 0.452 89 T N -3.006 111.593 114.554 0.075 0.000 2.788 89 T HA 0.098 4.448 4.350 0.000 0.000 0.287 89 T C 0.779 175.527 174.700 0.080 0.000 1.007 89 T CA -0.250 61.906 62.100 0.092 0.000 1.005 89 T CB 0.632 69.593 68.868 0.154 0.000 1.012 89 T HN 0.447 nan 8.240 nan 0.000 0.530 90 F N 0.510 120.379 119.950 -0.135 0.000 2.216 90 F HA -0.017 4.510 4.527 0.000 0.000 0.300 90 F C 1.761 177.471 175.800 -0.149 0.000 1.085 90 F CA 1.114 58.996 58.000 -0.198 0.000 1.326 90 F CB -0.502 38.295 39.000 -0.338 0.000 1.027 90 F HN 0.631 nan 8.300 nan 0.000 0.497 91 Y N 0.731 121.153 120.300 0.203 0.000 2.089 91 Y HA -0.246 4.305 4.550 0.000 0.000 0.282 91 Y C 2.513 178.504 175.900 0.151 0.000 1.139 91 Y CA 1.649 59.843 58.100 0.156 0.000 1.123 91 Y CB -1.279 37.298 38.460 0.194 0.000 0.980 91 Y HN 0.010 nan 8.280 nan 0.000 0.493 92 D N -0.395 120.201 120.400 0.328 0.000 2.123 92 D HA -0.170 4.470 4.640 0.000 0.000 0.196 92 D C 2.271 178.684 176.300 0.189 0.000 0.992 92 D CA 1.482 55.652 54.000 0.285 0.000 0.833 92 D CB -0.625 40.272 40.800 0.160 0.000 0.954 92 D HN 0.318 nan 8.370 nan 0.000 0.455 93 A N 0.531 123.371 122.820 0.033 0.000 1.978 93 A HA -0.177 4.143 4.320 0.000 0.000 0.220 93 A C 2.409 179.924 177.584 -0.115 0.000 1.170 93 A CA 1.829 53.832 52.037 -0.058 0.000 0.636 93 A CB -0.489 18.421 19.000 -0.149 0.000 0.810 93 A HN 0.171 nan 8.150 nan 0.000 0.448 94 S N -1.216 114.332 115.700 -0.252 0.000 2.368 94 S HA -0.166 4.304 4.470 0.000 0.000 0.225 94 S C 1.759 176.247 174.600 -0.187 0.000 1.030 94 S CA 1.636 59.648 58.200 -0.313 0.000 0.999 94 S CB -0.574 62.365 63.200 -0.436 0.000 0.844 94 S HN 0.724 nan 8.310 nan 0.000 0.459 95 Y N 1.677 121.977 120.300 0.001 0.000 2.163 95 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 95 Y C 2.724 178.627 175.900 0.005 0.000 1.136 95 Y CA 0.703 58.809 58.100 0.011 0.000 1.147 95 Y CB -0.752 37.713 38.460 0.009 0.000 0.987 95 Y HN 0.252 nan 8.280 nan 0.000 0.509 96 A N -0.243 122.676 122.820 0.166 0.000 1.865 96 A HA -0.290 4.030 4.320 0.000 0.000 0.217 96 A C 2.060 179.670 177.584 0.043 0.000 1.191 96 A CA 1.930 54.020 52.037 0.088 0.000 0.623 96 A CB -1.484 17.560 19.000 0.074 0.000 0.826 96 A HN 0.594 nan 8.150 nan 0.000 0.444 97 Y N 0.621 120.896 120.300 -0.042 0.000 2.097 97 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 97 Y C 2.405 178.279 175.900 -0.045 0.000 1.152 97 Y CA 2.188 60.253 58.100 -0.058 0.000 1.136 97 Y CB -0.511 37.887 38.460 -0.103 0.000 0.975 97 Y HN 0.057 nan 8.280 nan 0.000 0.498 98 V N 0.460 120.320 119.914 -0.091 0.000 2.343 98 V HA -0.320 3.800 4.120 0.000 0.000 0.247 98 V C 2.643 178.648 176.094 -0.148 0.000 1.051 98 V CA 1.710 63.928 62.300 -0.136 0.000 1.036 98 V CB -1.561 30.256 31.823 -0.009 0.000 0.654 98 V HN 0.600 nan 8.190 nan 0.000 0.451 99 A N -0.280 122.496 122.820 -0.074 0.000 1.845 99 A HA -0.242 4.078 4.320 0.000 0.000 0.215 99 A C 2.187 179.708 177.584 -0.106 0.000 1.195 99 A CA 1.949 53.954 52.037 -0.053 0.000 0.616 99 A CB -0.518 18.485 19.000 0.005 0.000 0.832 99 A HN 0.600 nan 8.150 nan 0.000 0.443 100 E N 0.107 120.227 120.200 -0.133 0.000 2.031 100 E HA -0.160 4.190 4.350 0.000 0.000 0.193 100 E C 2.376 178.859 176.600 -0.195 0.000 0.994 100 E CA 1.613 57.928 56.400 -0.141 0.000 0.800 100 E CB -0.253 29.376 29.700 -0.118 0.000 0.752 100 E HN 0.767 nan 8.360 nan 0.000 0.447 101 S N 0.095 115.590 115.700 -0.343 0.000 2.447 101 S HA -0.032 4.438 4.470 0.000 0.000 0.233 101 S C 1.841 176.315 174.600 -0.211 0.000 1.006 101 S CA 0.930 58.926 58.200 -0.340 0.000 0.957 101 S CB 0.134 62.947 63.200 -0.646 0.000 0.773 101 S HN -0.056 nan 8.310 nan 0.000 0.507 102 S N 0.436 116.027 115.700 -0.182 0.000 2.557 102 S HA 0.484 4.954 4.470 0.000 0.000 0.223 102 S C 1.059 175.606 174.600 -0.089 0.000 0.969 102 S CA 0.106 58.240 58.200 -0.109 0.000 0.927 102 S CB 0.132 63.281 63.200 -0.085 0.000 0.806 102 S HN 1.009 nan 8.310 nan 0.000 0.489 103 G N 2.087 110.828 108.800 -0.098 0.000 2.366 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.299 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.299 103 G C -0.215 174.631 174.900 -0.091 0.000 1.020 103 G CA 0.298 45.348 45.100 -0.085 0.000 1.026 103 G HN 0.467 nan 8.290 nan 0.000 0.512 104 L N -1.172 119.997 121.223 -0.089 0.000 2.303 104 L HA 0.643 4.983 4.340 0.000 0.000 0.266 104 L C 0.556 177.371 176.870 -0.092 0.000 1.011 104 L CA -1.464 53.316 54.840 -0.100 0.000 0.818 104 L CB 2.114 44.137 42.059 -0.059 0.000 1.326 104 L HN -0.074 nan 8.230 nan 0.000 0.435 105 V N 2.893 122.726 119.914 -0.136 0.000 2.385 105 V HA 0.168 4.288 4.120 0.000 0.000 0.269 105 V C 0.207 176.337 176.094 0.060 0.000 1.043 105 V CA -0.336 61.927 62.300 -0.061 0.000 0.906 105 V CB 1.403 33.151 31.823 -0.125 0.000 0.995 105 V HN 0.435 nan 8.190 nan 0.000 0.467 106 L N 7.196 128.449 121.223 0.051 0.000 2.342 106 L HA 0.344 4.684 4.340 0.000 0.000 0.285 106 L C -0.400 176.501 176.870 0.051 0.000 1.095 106 L CA -0.057 54.819 54.840 0.061 0.000 0.843 106 L CB 1.163 43.248 42.059 0.043 0.000 1.201 106 L HN 0.425 nan 8.230 nan 0.000 0.445 107 V N 4.870 124.814 119.914 0.049 0.000 2.385 107 V HA 0.325 4.445 4.120 0.000 0.000 0.269 107 V C 0.461 176.508 176.094 -0.079 0.000 1.043 107 V CA -0.118 62.176 62.300 -0.010 0.000 0.906 107 V CB 1.049 32.846 31.823 -0.043 0.000 0.995 107 V HN 0.854 nan 8.190 nan 0.000 0.467 108 T N 3.319 117.826 114.554 -0.078 0.000 2.865 108 T HA 0.450 4.800 4.350 0.000 0.000 0.294 108 T C 0.017 174.671 174.700 -0.076 0.000 1.119 108 T CA -0.343 61.690 62.100 -0.111 0.000 1.007 108 T CB 2.295 71.094 68.868 -0.115 0.000 1.225 108 T HN 0.495 nan 8.240 nan 0.000 0.515 109 Q N 0.766 120.521 119.800 -0.076 0.000 2.217 109 Q HA 0.317 4.657 4.340 0.000 0.000 0.217 109 Q C -0.108 175.870 176.000 -0.038 0.000 0.844 109 Q CA -0.090 55.686 55.803 -0.045 0.000 0.957 109 Q CB 0.402 29.122 28.738 -0.031 0.000 1.127 109 Q HN 0.664 nan 8.270 nan 0.000 0.503 110 D N -0.538 119.833 120.400 -0.049 0.000 2.345 110 D HA 0.063 4.703 4.640 0.000 0.000 0.247 110 D C 0.497 176.785 176.300 -0.021 0.000 1.108 110 D CA 0.025 54.005 54.000 -0.034 0.000 0.894 110 D CB 1.171 41.948 40.800 -0.039 0.000 1.203 110 D HN -0.087 nan 8.370 nan 0.000 0.430 111 R N 1.961 122.455 120.500 -0.011 0.000 2.161 111 R HA 0.003 4.343 4.340 0.000 0.000 0.213 111 R C 1.547 177.846 176.300 -0.001 0.000 1.055 111 R CA 0.640 56.736 56.100 -0.005 0.000 0.996 111 R CB -0.198 30.101 30.300 -0.002 0.000 0.901 111 R HN 0.443 nan 8.270 nan 0.000 0.456 112 E N 0.381 120.582 120.200 0.002 0.000 2.047 112 E HA -0.046 4.304 4.350 0.000 0.000 0.191 112 E C 1.678 178.284 176.600 0.009 0.000 0.987 112 E CA 1.083 57.488 56.400 0.008 0.000 0.799 112 E CB -0.174 29.535 29.700 0.015 0.000 0.752 112 E HN 0.179 nan 8.360 nan 0.000 0.449 113 L N -0.084 121.142 121.223 0.006 0.000 1.994 113 L HA -0.178 4.163 4.340 0.000 0.000 0.208 113 L C 2.470 179.342 176.870 0.004 0.000 1.071 113 L CA 1.026 55.870 54.840 0.008 0.000 0.745 113 L CB -0.413 41.642 42.059 -0.005 0.000 0.892 113 L HN 0.242 nan 8.230 nan 0.000 0.431 114 L N -0.453 120.767 121.223 -0.004 0.000 2.081 114 L HA -0.265 4.075 4.340 0.000 0.000 0.212 114 L C 2.675 179.546 176.870 0.002 0.000 1.080 114 L CA 1.436 56.274 54.840 -0.003 0.000 0.754 114 L CB -0.622 41.433 42.059 -0.006 0.000 0.893 114 L HN 0.290 nan 8.230 nan 0.000 0.433 115 A N -0.749 122.073 122.820 0.003 0.000 2.067 115 A HA -0.085 4.235 4.320 0.000 0.000 0.217 115 A C 2.044 179.632 177.584 0.007 0.000 1.156 115 A CA 0.940 52.980 52.037 0.004 0.000 0.683 115 A CB -0.067 18.936 19.000 0.005 0.000 0.808 115 A HN 0.328 nan 8.150 nan 0.000 0.455 116 K N -0.387 120.019 120.400 0.010 0.000 2.358 116 K HA 0.132 4.452 4.320 0.000 0.000 0.200 116 K C -0.691 175.917 176.600 0.014 0.000 1.030 116 K CA 0.175 56.470 56.287 0.013 0.000 1.097 116 K CB 0.684 33.194 32.500 0.018 0.000 0.862 116 K HN 0.216 nan 8.250 nan 0.000 0.534 117 T N 1.734 116.295 114.554 0.011 0.000 2.815 117 T HA 0.229 4.579 4.350 0.000 0.000 0.289 117 T C -0.628 174.073 174.700 0.002 0.000 1.000 117 T CA -0.692 61.414 62.100 0.010 0.000 0.958 117 T CB 1.346 70.225 68.868 0.018 0.000 0.944 117 T HN -0.055 nan 8.240 nan 0.000 0.442 118 K N 2.070 122.466 120.400 -0.005 0.000 2.395 118 K HA 0.378 4.698 4.320 0.000 0.000 0.283 118 K C 1.285 177.877 176.600 -0.014 0.000 1.068 118 K CA 0.574 56.854 56.287 -0.011 0.000 1.039 118 K CB 0.122 32.613 32.500 -0.016 0.000 0.924 118 K HN 0.948 nan 8.250 nan 0.000 0.468 119 G N 1.682 110.476 108.800 -0.010 0.000 2.176 119 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 119 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 119 G C 0.208 175.110 174.900 0.003 0.000 0.986 119 G CA -0.196 44.898 45.100 -0.010 0.000 0.643 119 G HN 0.793 nan 8.290 nan 0.000 0.522 120 A N 0.524 123.348 122.820 0.006 0.000 2.477 120 A HA 0.685 5.005 4.320 0.000 0.000 0.246 120 A C 0.708 178.302 177.584 0.016 0.000 1.078 120 A CA 0.640 52.686 52.037 0.015 0.000 0.770 120 A CB -0.001 19.004 19.000 0.008 0.000 1.011 120 A HN 1.701 nan 8.150 nan 0.000 0.494 121 I N -0.993 119.593 120.570 0.026 0.000 3.206 121 I HA 0.814 4.985 4.170 0.000 0.000 0.313 121 I C -0.837 175.277 176.117 -0.005 0.000 1.103 121 I CA -1.254 60.057 61.300 0.018 0.000 0.985 121 I CB 2.301 40.326 38.000 0.041 0.000 1.240 121 I HN 0.615 nan 8.210 nan 0.000 0.464 122 D N 1.092 121.480 120.400 -0.020 0.000 2.442 122 D HA 0.353 4.993 4.640 0.000 0.000 0.254 122 D C 0.871 177.133 176.300 -0.062 0.000 1.069 122 D CA -0.804 53.174 54.000 -0.037 0.000 1.017 122 D CB 1.499 42.281 40.800 -0.029 0.000 1.172 122 D HN 0.289 nan 8.370 nan 0.000 0.561 123 V N -0.007 119.862 119.914 -0.074 0.000 2.282 123 V HA -0.303 3.817 4.120 0.000 0.000 0.249 123 V C 2.437 178.459 176.094 -0.120 0.000 1.057 123 V CA 2.587 64.823 62.300 -0.107 0.000 1.032 123 V CB -0.984 30.793 31.823 -0.077 0.000 0.645 123 V HN 0.806 nan 8.190 nan 0.000 0.447 124 E N 0.049 120.194 120.200 -0.092 0.000 2.038 124 E HA -0.253 4.097 4.350 0.000 0.000 0.195 124 E C 2.199 178.752 176.600 -0.080 0.000 1.000 124 E CA 2.139 58.484 56.400 -0.092 0.000 0.803 124 E CB -0.295 29.370 29.700 -0.058 0.000 0.750 124 E HN 0.628 nan 8.360 nan 0.000 0.448 125 T N 1.610 116.128 114.554 -0.059 0.000 2.720 125 T HA -0.200 4.150 4.350 0.000 0.000 0.268 125 T C 1.798 176.459 174.700 -0.064 0.000 1.037 125 T CA 1.363 63.438 62.100 -0.043 0.000 1.144 125 T CB -0.399 68.457 68.868 -0.019 0.000 0.864 125 T HN 0.212 nan 8.240 nan 0.000 0.444 126 L N 0.962 122.119 121.223 -0.110 0.000 2.042 126 L HA -0.015 4.325 4.340 0.000 0.000 0.210 126 L C 2.120 178.868 176.870 -0.204 0.000 1.076 126 L CA 1.607 56.318 54.840 -0.216 0.000 0.749 126 L CB -0.761 41.101 42.059 -0.328 0.000 0.893 126 L HN 0.256 nan 8.230 nan 0.000 0.432 127 L N -0.873 120.261 121.223 -0.149 0.000 2.017 127 L HA -0.192 4.148 4.340 0.000 0.000 0.208 127 L C 2.703 179.529 176.870 -0.074 0.000 1.073 127 L CA 1.594 56.372 54.840 -0.103 0.000 0.745 127 L CB -0.971 41.023 42.059 -0.109 0.000 0.894 127 L HN 0.444 nan 8.230 nan 0.000 0.432 128 V N -1.793 118.083 119.914 -0.062 0.000 2.332 128 V HA -0.277 3.843 4.120 0.000 0.000 0.248 128 V C 2.517 178.586 176.094 -0.041 0.000 1.055 128 V CA 1.557 63.834 62.300 -0.038 0.000 1.038 128 V CB -0.798 31.009 31.823 -0.027 0.000 0.651 128 V HN 0.387 nan 8.190 nan 0.000 0.450 129 R N 0.094 120.566 120.500 -0.048 0.000 2.105 129 R HA -0.007 4.334 4.340 0.000 0.000 0.239 129 R C 2.425 178.673 176.300 -0.087 0.000 1.135 129 R CA 2.003 58.084 56.100 -0.031 0.000 0.967 129 R CB -0.550 29.766 30.300 0.027 0.000 0.861 129 R HN 0.509 nan 8.270 nan 0.000 0.442 130 L N -0.140 120.978 121.223 -0.175 0.000 2.072 130 L HA -0.048 4.292 4.340 0.000 0.000 0.205 130 L C 2.615 179.353 176.870 -0.219 0.000 1.079 130 L CA 0.930 55.543 54.840 -0.379 0.000 0.752 130 L CB -0.535 41.259 42.059 -0.443 0.000 0.906 130 L HN 0.207 nan 8.230 nan 0.000 0.436 131 A N 0.189 122.978 122.820 -0.053 0.000 2.070 131 A HA -0.029 4.291 4.320 0.000 0.000 0.220 131 A C 2.041 179.640 177.584 0.024 0.000 1.159 131 A CA 1.302 53.359 52.037 0.034 0.000 0.656 131 A CB -0.479 18.537 19.000 0.027 0.000 0.800 131 A HN 0.357 nan 8.150 nan 0.000 0.453 132 A N -0.737 122.078 122.820 -0.007 0.000 2.416 132 A HA 0.413 4.733 4.320 0.000 0.000 0.252 132 A C 0.525 178.116 177.584 0.011 0.000 1.353 132 A CA -0.101 51.939 52.037 0.004 0.000 0.996 132 A CB -0.304 18.695 19.000 -0.002 0.000 0.961 132 A HN 0.655 nan 8.150 nan 0.000 0.523 133 Q N 0.000 119.818 119.800 0.030 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 133 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481