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 2w3e_1_B DATA FIRST_RESID 63 DATA SEQUENCE DLEATLRAIV HSATSLVDAR YGAMEVHDRQ HRVLHFVYEG IDEETVRRIG DATA SEQUENCE HLPKGLGVIG LLIEDPKPLR LDDVSAHPAS IGFPPYHPPM RTFLGVPVRV DATA SEQUENCE RDESFGTLYL TDKTNGQPFS DDDEVLVQAL AAAAGIAVAN ARLYQ 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.258 176.300 -0.070 0.000 2.045 63 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 63 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 64 L N 3.811 124.980 121.223 -0.092 0.000 2.042 64 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 64 L C 1.961 178.718 176.870 -0.188 0.000 1.076 64 L CA 2.179 56.926 54.840 -0.156 0.000 0.749 64 L CB -0.363 41.563 42.059 -0.221 0.000 0.893 64 L HN 0.715 nan 8.230 nan 0.000 0.432 65 E N -0.584 119.518 120.200 -0.164 0.000 2.085 65 E HA -0.279 4.070 4.350 -0.000 0.000 0.194 65 E C 2.059 178.594 176.600 -0.109 0.000 0.994 65 E CA 1.269 57.589 56.400 -0.133 0.000 0.801 65 E CB -0.195 29.483 29.700 -0.037 0.000 0.743 65 E HN 0.630 nan 8.360 nan 0.000 0.453 66 A N 0.338 123.105 122.820 -0.088 0.000 1.877 66 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 66 A C 2.433 179.971 177.584 -0.077 0.000 1.186 66 A CA 2.143 54.133 52.037 -0.078 0.000 0.620 66 A CB -1.102 17.860 19.000 -0.063 0.000 0.822 66 A HN 0.368 nan 8.150 nan 0.000 0.443 67 T N 0.719 115.225 114.554 -0.079 0.000 2.684 67 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 67 T C 1.813 176.471 174.700 -0.070 0.000 1.036 67 T CA 1.595 63.653 62.100 -0.069 0.000 1.148 67 T CB -0.455 68.368 68.868 -0.075 0.000 0.863 67 T HN 0.380 nan 8.240 nan 0.000 0.436 68 L N 0.254 121.420 121.223 -0.096 0.000 2.046 68 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 68 L C 2.905 179.731 176.870 -0.072 0.000 1.077 68 L CA 1.401 56.189 54.840 -0.086 0.000 0.747 68 L CB -0.555 41.435 42.059 -0.114 0.000 0.896 68 L HN 0.164 nan 8.230 nan 0.000 0.432 69 R N 0.022 120.470 120.500 -0.088 0.000 2.096 69 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 69 R C 2.468 178.745 176.300 -0.037 0.000 1.127 69 R CA 1.247 57.293 56.100 -0.090 0.000 0.968 69 R CB -0.429 29.800 30.300 -0.118 0.000 0.861 69 R HN 0.363 nan 8.270 nan 0.000 0.440 70 A N 1.468 124.270 122.820 -0.030 0.000 1.877 70 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 70 A C 2.074 179.676 177.584 0.032 0.000 1.186 70 A CA 1.132 53.177 52.037 0.013 0.000 0.620 70 A CB -0.367 18.629 19.000 -0.006 0.000 0.822 70 A HN 0.088 nan 8.150 nan 0.000 0.443 71 I N -0.022 120.546 120.570 -0.004 0.000 2.208 71 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 71 I C 2.534 178.644 176.117 -0.013 0.000 1.097 71 I CA 1.238 62.532 61.300 -0.010 0.000 1.363 71 I CB -1.261 36.728 38.000 -0.019 0.000 1.051 71 I HN 0.140 nan 8.210 nan 0.000 0.413 72 V N 0.462 120.366 119.914 -0.016 0.000 2.332 72 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 72 V C 2.590 178.690 176.094 0.011 0.000 1.055 72 V CA 2.176 64.462 62.300 -0.024 0.000 1.038 72 V CB -1.002 30.790 31.823 -0.052 0.000 0.651 72 V HN 0.453 nan 8.190 nan 0.000 0.450 73 H N 0.345 119.381 119.070 -0.057 0.000 2.353 73 H HA -0.118 4.438 4.556 0.000 0.000 0.300 73 H C 2.438 177.747 175.328 -0.031 0.000 1.090 73 H CA 1.992 58.013 56.048 -0.044 0.000 1.327 73 H CB -0.187 29.546 29.762 -0.049 0.000 1.383 73 H HN 0.361 nan 8.280 nan 0.000 0.508 74 S N -0.071 115.556 115.700 -0.121 0.000 2.356 74 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 74 S C 2.418 176.934 174.600 -0.139 0.000 1.032 74 S CA 0.964 59.069 58.200 -0.159 0.000 1.005 74 S CB -0.621 62.543 63.200 -0.060 0.000 0.867 74 S HN 0.670 nan 8.310 nan 0.000 0.449 75 A N 1.307 124.075 122.820 -0.087 0.000 1.877 75 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 75 A C 2.348 179.895 177.584 -0.061 0.000 1.186 75 A CA 2.113 54.111 52.037 -0.064 0.000 0.620 75 A CB -1.363 17.602 19.000 -0.057 0.000 0.822 75 A HN 0.494 nan 8.150 nan 0.000 0.443 76 T N 0.501 115.010 114.554 -0.074 0.000 2.737 76 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 76 T C 2.395 177.045 174.700 -0.083 0.000 1.038 76 T CA 2.098 64.173 62.100 -0.041 0.000 1.144 76 T CB -0.502 68.359 68.868 -0.012 0.000 0.866 76 T HN 0.779 nan 8.240 nan 0.000 0.434 77 S N 1.794 117.364 115.700 -0.217 0.000 2.383 77 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 77 S C 2.136 176.662 174.600 -0.124 0.000 1.026 77 S CA 0.697 58.767 58.200 -0.217 0.000 0.981 77 S CB -0.794 62.147 63.200 -0.432 0.000 0.818 77 S HN 0.398 nan 8.310 nan 0.000 0.472 78 L N 1.048 122.202 121.223 -0.114 0.000 2.072 78 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 78 L C 2.597 179.456 176.870 -0.020 0.000 1.079 78 L CA 0.796 55.600 54.840 -0.061 0.000 0.752 78 L CB -0.538 41.488 42.059 -0.055 0.000 0.906 78 L HN 0.239 nan 8.230 nan 0.000 0.436 79 V N -1.300 118.619 119.914 0.008 0.000 2.809 79 V HA -0.167 3.952 4.120 -0.000 0.000 0.256 79 V C 0.577 176.699 176.094 0.047 0.000 1.080 79 V CA 0.848 63.188 62.300 0.067 0.000 1.102 79 V CB -0.616 31.305 31.823 0.164 0.000 0.705 79 V HN 0.563 nan 8.190 nan 0.000 0.475 80 D N 0.099 120.507 120.400 0.013 0.000 2.760 80 D HA -0.146 4.494 4.640 -0.000 0.000 0.244 80 D C -0.043 176.257 176.300 0.000 0.000 1.123 80 D CA 0.827 54.820 54.000 -0.011 0.000 0.719 80 D CB -0.950 39.833 40.800 -0.029 0.000 1.045 80 D HN 0.604 nan 8.370 nan 0.000 0.426 81 A N 0.852 123.704 122.820 0.054 0.000 2.295 81 A HA 0.625 4.945 4.320 -0.000 0.000 0.318 81 A C 1.335 178.918 177.584 -0.002 0.000 1.134 81 A CA 0.028 52.124 52.037 0.099 0.000 0.827 81 A CB 1.176 20.355 19.000 0.299 0.000 1.136 81 A HN 0.298 nan 8.150 nan 0.000 0.493 82 R N -0.264 120.190 120.500 -0.076 0.000 2.090 82 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 82 R C -0.762 175.276 176.300 -0.437 0.000 1.110 82 R CA 1.349 57.239 56.100 -0.350 0.000 0.973 82 R CB -0.096 29.846 30.300 -0.596 0.000 0.869 82 R HN 0.720 nan 8.270 nan 0.000 0.440 83 Y N -1.768 118.594 120.300 0.104 0.000 2.512 83 Y HA 0.631 5.181 4.550 0.000 0.000 0.348 83 Y C 0.210 176.155 175.900 0.076 0.000 0.990 83 Y CA -0.908 57.246 58.100 0.091 0.000 1.033 83 Y CB 2.399 40.925 38.460 0.110 0.000 1.259 83 Y HN 0.012 nan 8.280 nan 0.000 0.461 84 G N 0.220 109.134 108.800 0.191 0.000 2.706 84 G HA2 0.803 4.763 3.960 -0.000 0.000 0.297 84 G HA3 0.803 4.763 3.960 -0.000 0.000 0.297 84 G C -1.889 172.971 174.900 -0.067 0.000 1.403 84 G CA -0.681 44.437 45.100 0.030 0.000 0.954 84 G HN 0.868 nan 8.290 nan 0.000 0.500 85 A N 1.248 123.883 122.820 -0.308 0.000 2.609 85 A HA 0.887 5.207 4.320 -0.000 0.000 0.291 85 A C -1.137 176.192 177.584 -0.426 0.000 1.096 85 A CA -0.635 51.164 52.037 -0.396 0.000 0.684 85 A CB 2.047 20.792 19.000 -0.426 0.000 1.282 85 A HN 1.083 nan 8.150 nan 0.000 0.412 86 M N 1.230 120.749 119.600 -0.135 0.000 2.267 86 M HA 0.427 4.907 4.480 -0.000 0.000 0.289 86 M C -1.590 174.919 176.300 0.347 0.000 1.043 86 M CA -0.068 55.283 55.300 0.085 0.000 0.928 86 M CB 1.866 34.498 32.600 0.052 0.000 1.613 86 M HN 0.818 nan 8.290 nan 0.000 0.450 87 E N 3.061 123.556 120.200 0.493 0.000 2.166 87 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 87 E C -1.349 175.464 176.600 0.356 0.000 0.941 87 E CA -0.833 55.868 56.400 0.502 0.000 0.784 87 E CB 2.813 32.805 29.700 0.486 0.000 1.115 87 E HN 0.415 nan 8.360 nan 0.000 0.399 88 V N 4.301 124.406 119.914 0.318 0.000 2.540 88 V HA 0.274 4.394 4.120 -0.000 0.000 0.302 88 V C -0.179 176.040 176.094 0.209 0.000 1.035 88 V CA -0.782 61.642 62.300 0.207 0.000 0.873 88 V CB 1.265 33.240 31.823 0.254 0.000 0.992 88 V HN 0.697 nan 8.190 nan 0.000 0.428 89 H N 1.679 120.893 119.070 0.240 0.000 2.771 89 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 89 H C -1.139 174.313 175.328 0.207 0.000 1.172 89 H CA -0.990 55.179 56.048 0.202 0.000 1.186 89 H CB 2.172 32.062 29.762 0.214 0.000 1.790 89 H HN 0.655 nan 8.280 nan 0.000 0.556 90 D N -0.089 120.494 120.400 0.306 0.000 2.506 90 D HA 0.128 4.768 4.640 -0.000 0.000 0.272 90 D C 0.968 177.428 176.300 0.267 0.000 1.214 90 D CA -0.888 53.245 54.000 0.220 0.000 1.067 90 D CB 1.134 42.006 40.800 0.120 0.000 1.117 90 D HN 0.560 nan 8.370 nan 0.000 0.578 91 R N -1.066 119.518 120.500 0.141 0.000 2.237 91 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 91 R C 1.148 177.338 176.300 -0.182 0.000 1.080 91 R CA 0.860 56.984 56.100 0.040 0.000 0.995 91 R CB -0.093 30.226 30.300 0.031 0.000 0.875 91 R HN 0.507 nan 8.270 nan 0.000 0.462 92 Q N -0.358 119.368 119.800 -0.122 0.000 2.246 92 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 92 Q C -0.428 175.487 176.000 -0.142 0.000 0.883 92 Q CA 0.086 55.770 55.803 -0.197 0.000 0.952 92 Q CB 0.085 28.779 28.738 -0.074 0.000 1.078 92 Q HN 0.340 nan 8.270 nan 0.000 0.493 93 H N -0.454 118.645 119.070 0.049 0.000 3.022 93 H HA -0.122 4.434 4.556 -0.000 0.000 0.258 93 H C -0.524 174.826 175.328 0.036 0.000 1.212 93 H CA 0.847 56.886 56.048 -0.015 0.000 1.126 93 H CB -1.825 27.860 29.762 -0.128 0.000 1.267 93 H HN 0.369 nan 8.280 nan 0.000 0.345 94 R N 0.373 120.970 120.500 0.162 0.000 2.490 94 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 94 R C 0.372 176.764 176.300 0.153 0.000 1.077 94 R CA -0.558 55.612 56.100 0.117 0.000 1.065 94 R CB 1.319 31.662 30.300 0.071 0.000 1.003 94 R HN -0.093 nan 8.270 nan 0.000 0.470 95 V N 5.506 125.491 119.914 0.118 0.000 2.470 95 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 95 V C 1.306 177.443 176.094 0.071 0.000 1.040 95 V CA 0.417 62.796 62.300 0.132 0.000 1.008 95 V CB 0.686 32.572 31.823 0.105 0.000 0.990 95 V HN 0.728 nan 8.190 nan 0.000 0.477 96 L N 4.605 125.853 121.223 0.042 0.000 2.316 96 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 96 L C 0.511 177.105 176.870 -0.459 0.000 1.070 96 L CA 0.574 55.298 54.840 -0.194 0.000 0.820 96 L CB 0.058 42.007 42.059 -0.184 0.000 0.992 96 L HN 0.648 nan 8.230 nan 0.000 0.466 97 H N -1.355 117.809 119.070 0.155 0.000 2.865 97 H HA 0.343 4.899 4.556 -0.000 0.000 0.362 97 H C -1.791 173.716 175.328 0.298 0.000 1.114 97 H CA -0.639 55.510 56.048 0.167 0.000 1.208 97 H CB 2.677 32.498 29.762 0.097 0.000 1.727 97 H HN -0.200 nan 8.280 nan 0.000 0.534 98 F N 3.844 123.928 119.950 0.223 0.000 2.745 98 F HA 0.379 4.905 4.527 -0.000 0.000 0.343 98 F C -1.341 174.586 175.800 0.211 0.000 1.196 98 F CA -0.810 57.331 58.000 0.235 0.000 1.021 98 F CB 0.734 39.886 39.000 0.253 0.000 1.297 98 F HN 0.299 nan 8.300 nan 0.000 0.486 99 V N 4.465 124.233 119.914 -0.244 0.000 2.769 99 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 99 V C -1.656 174.152 176.094 -0.477 0.000 1.061 99 V CA -0.856 61.186 62.300 -0.430 0.000 0.931 99 V CB 1.540 33.222 31.823 -0.234 0.000 1.010 99 V HN 0.860 nan 8.190 nan 0.000 0.433 100 Y N 0.821 120.875 120.300 -0.409 0.000 2.713 100 Y HA 0.889 5.439 4.550 -0.000 0.000 0.335 100 Y C -0.842 174.960 175.900 -0.164 0.000 1.222 100 Y CA -0.775 57.123 58.100 -0.337 0.000 1.061 100 Y CB 1.370 39.542 38.460 -0.479 0.000 1.314 100 Y HN 0.981 nan 8.280 nan 0.000 0.453 101 E N -0.233 120.050 120.200 0.140 0.000 2.430 101 E HA 0.617 4.967 4.350 -0.000 0.000 0.279 101 E C 0.080 176.807 176.600 0.212 0.000 1.003 101 E CA -1.195 55.287 56.400 0.137 0.000 0.801 101 E CB 1.756 31.489 29.700 0.054 0.000 1.313 101 E HN 1.644 nan 8.360 nan 0.000 0.459 102 G N 0.663 109.563 108.800 0.167 0.000 2.195 102 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.224 102 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.224 102 G C -0.097 174.949 174.900 0.244 0.000 0.990 102 G CA 0.052 45.228 45.100 0.127 0.000 0.639 102 G HN 0.459 nan 8.290 nan 0.000 0.514 103 I N 2.796 123.526 120.570 0.267 0.000 2.433 103 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 103 I C -0.004 176.191 176.117 0.131 0.000 1.001 103 I CA -1.042 60.375 61.300 0.195 0.000 1.119 103 I CB 1.467 39.496 38.000 0.048 0.000 1.289 103 I HN 0.298 nan 8.210 nan 0.000 0.438 104 D N 4.867 125.319 120.400 0.088 0.000 2.382 104 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 104 D C 0.624 176.957 176.300 0.055 0.000 1.146 104 D CA -0.216 53.820 54.000 0.061 0.000 0.897 104 D CB 1.769 42.593 40.800 0.041 0.000 1.197 104 D HN 0.527 nan 8.370 nan 0.000 0.432 105 E N 1.100 121.330 120.200 0.050 0.000 2.153 105 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 105 E C 1.654 178.268 176.600 0.023 0.000 0.988 105 E CA 1.478 57.907 56.400 0.048 0.000 0.811 105 E CB -0.029 29.692 29.700 0.036 0.000 0.746 105 E HN 0.618 nan 8.360 nan 0.000 0.466 106 E N -0.946 119.261 120.200 0.012 0.000 2.077 106 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 106 E C 1.961 178.551 176.600 -0.017 0.000 0.989 106 E CA 1.723 58.121 56.400 -0.004 0.000 0.800 106 E CB -0.076 29.622 29.700 -0.003 0.000 0.746 106 E HN 0.255 nan 8.360 nan 0.000 0.452 107 T N 0.555 115.105 114.554 -0.007 0.000 2.746 107 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 107 T C 2.068 176.741 174.700 -0.046 0.000 1.039 107 T CA 1.010 63.099 62.100 -0.019 0.000 1.142 107 T CB -0.294 68.566 68.868 -0.014 0.000 0.866 107 T HN -0.030 nan 8.240 nan 0.000 0.444 108 V N 1.685 121.576 119.914 -0.038 0.000 2.278 108 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 108 V C 2.666 178.741 176.094 -0.031 0.000 1.062 108 V CA 1.841 64.115 62.300 -0.043 0.000 1.038 108 V CB -0.572 31.274 31.823 0.038 0.000 0.646 108 V HN 0.420 nan 8.190 nan 0.000 0.447 109 R N -0.672 119.815 120.500 -0.022 0.000 2.096 109 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 109 R C 2.527 178.779 176.300 -0.081 0.000 1.127 109 R CA 1.371 57.451 56.100 -0.034 0.000 0.968 109 R CB -0.320 29.964 30.300 -0.027 0.000 0.861 109 R HN 0.515 nan 8.270 nan 0.000 0.440 110 R N 0.384 120.814 120.500 -0.116 0.000 2.075 110 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 110 R C 2.318 178.525 176.300 -0.155 0.000 1.126 110 R CA 1.211 57.166 56.100 -0.241 0.000 0.963 110 R CB -0.341 29.785 30.300 -0.290 0.000 0.858 110 R HN 0.231 nan 8.270 nan 0.000 0.435 111 I N -0.004 120.539 120.570 -0.046 0.000 2.208 111 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 111 I C 1.904 177.936 176.117 -0.141 0.000 1.097 111 I CA 1.474 62.752 61.300 -0.036 0.000 1.363 111 I CB -0.630 37.315 38.000 -0.091 0.000 1.051 111 I HN 0.465 nan 8.210 nan 0.000 0.413 112 G N 0.881 109.620 108.800 -0.102 0.000 3.127 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 112 G C 0.348 175.216 174.900 -0.052 0.000 1.491 112 G CA 0.252 45.326 45.100 -0.043 0.000 1.029 112 G HN 0.611 nan 8.290 nan 0.000 0.582 113 H N 2.025 121.126 119.070 0.051 0.000 2.790 113 H HA 0.539 5.095 4.556 -0.000 0.000 0.358 113 H C 0.869 176.220 175.328 0.038 0.000 1.103 113 H CA 0.063 56.137 56.048 0.043 0.000 1.426 113 H CB 0.459 30.239 29.762 0.031 0.000 1.424 113 H HN 0.565 nan 8.280 nan 0.000 0.599 114 L N 2.897 124.194 121.223 0.123 0.000 2.464 114 L HA 0.183 4.523 4.340 -0.000 0.000 0.264 114 L C -1.556 175.297 176.870 -0.028 0.000 1.199 114 L CA -1.901 52.950 54.840 0.018 0.000 0.818 114 L CB 0.259 42.349 42.059 0.050 0.000 1.102 114 L HN 0.548 nan 8.230 nan 0.000 0.473 115 P HA 0.075 nan 4.420 nan 0.000 0.269 115 P C -0.706 176.517 177.300 -0.129 0.000 1.215 115 P CA -0.200 62.786 63.100 -0.190 0.000 0.780 115 P CB 0.822 32.299 31.700 -0.371 0.000 0.898 116 K N 0.239 120.600 120.400 -0.065 0.000 2.358 116 K HA 0.257 4.577 4.320 -0.000 0.000 0.200 116 K C 0.812 177.377 176.600 -0.057 0.000 1.030 116 K CA 0.372 56.633 56.287 -0.043 0.000 1.097 116 K CB 0.100 32.582 32.500 -0.030 0.000 0.862 116 K HN 0.820 nan 8.250 nan 0.000 0.534 117 G N 2.149 110.899 108.800 -0.083 0.000 2.370 117 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.268 117 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.268 117 G C -0.251 174.563 174.900 -0.144 0.000 1.122 117 G CA -0.172 44.866 45.100 -0.103 0.000 0.963 117 G HN 0.087 nan 8.290 nan 0.000 0.500 118 L N -0.734 120.403 121.223 -0.143 0.000 2.391 118 L HA 0.852 5.192 4.340 -0.000 0.000 0.266 118 L C 1.908 178.659 176.870 -0.198 0.000 1.035 118 L CA -0.331 54.417 54.840 -0.152 0.000 0.877 118 L CB 0.551 42.538 42.059 -0.120 0.000 1.504 118 L HN 1.081 nan 8.230 nan 0.000 0.503 119 G N 0.131 108.814 108.800 -0.194 0.000 2.634 119 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.309 119 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.309 119 G C 0.895 175.618 174.900 -0.295 0.000 1.265 119 G CA 1.173 46.129 45.100 -0.240 0.000 0.998 119 G HN 0.945 nan 8.290 nan 0.000 0.551 120 V N -1.030 118.636 119.914 -0.413 0.000 2.515 120 V HA -0.012 4.108 4.120 -0.000 0.000 0.250 120 V C 2.795 178.642 176.094 -0.411 0.000 1.058 120 V CA 2.278 64.260 62.300 -0.529 0.000 1.064 120 V CB -0.661 30.661 31.823 -0.835 0.000 0.675 120 V HN 0.650 nan 8.190 nan 0.000 0.461 121 I N 2.439 122.785 120.570 -0.374 0.000 2.252 121 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 121 I C 2.857 178.847 176.117 -0.212 0.000 1.102 121 I CA 1.727 62.858 61.300 -0.282 0.000 1.385 121 I CB -2.109 35.695 38.000 -0.326 0.000 1.064 121 I HN 0.414 nan 8.210 nan 0.000 0.414 122 G N 1.222 109.888 108.800 -0.223 0.000 2.469 122 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 122 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 122 G C 1.852 176.634 174.900 -0.197 0.000 1.150 122 G CA 0.597 45.567 45.100 -0.217 0.000 0.763 122 G HN 0.351 nan 8.290 nan 0.000 0.561 123 L N -0.252 120.858 121.223 -0.188 0.000 2.017 123 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 123 L C 2.859 179.660 176.870 -0.116 0.000 1.073 123 L CA 1.094 55.844 54.840 -0.149 0.000 0.745 123 L CB -0.197 41.747 42.059 -0.193 0.000 0.894 123 L HN 0.230 nan 8.230 nan 0.000 0.432 124 L N -0.418 120.738 121.223 -0.112 0.000 2.191 124 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 124 L C 2.318 179.163 176.870 -0.041 0.000 1.103 124 L CA 1.128 55.942 54.840 -0.044 0.000 0.769 124 L CB -0.147 41.915 42.059 0.004 0.000 0.908 124 L HN 0.302 nan 8.230 nan 0.000 0.438 125 I N -1.192 119.313 120.570 -0.109 0.000 2.400 125 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 125 I C 2.446 178.477 176.117 -0.144 0.000 1.109 125 I CA 0.612 61.815 61.300 -0.162 0.000 1.425 125 I CB -0.065 37.681 38.000 -0.424 0.000 1.094 125 I HN 0.151 nan 8.210 nan 0.000 0.425 126 E N 1.012 121.125 120.200 -0.144 0.000 2.106 126 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 126 E C 0.447 177.024 176.600 -0.038 0.000 0.984 126 E CA 1.140 57.490 56.400 -0.083 0.000 0.806 126 E CB 0.114 29.767 29.700 -0.078 0.000 0.750 126 E HN 0.213 nan 8.360 nan 0.000 0.458 127 D N -0.245 120.134 120.400 -0.036 0.000 2.443 127 D HA 0.157 4.796 4.640 -0.000 0.000 0.281 127 D C -2.643 173.653 176.300 -0.007 0.000 1.210 127 D CA -2.301 51.690 54.000 -0.014 0.000 0.875 127 D CB 0.944 41.738 40.800 -0.010 0.000 1.125 127 D HN -0.048 nan 8.370 nan 0.000 0.503 128 P HA 0.115 nan 4.420 nan 0.000 0.266 128 P C -0.697 176.610 177.300 0.011 0.000 1.419 128 P CA 0.046 63.152 63.100 0.010 0.000 1.112 128 P CB -0.244 31.463 31.700 0.010 0.000 1.438 129 K N 2.806 123.216 120.400 0.017 0.000 2.555 129 K HA 0.668 4.988 4.320 -0.000 0.000 0.279 129 K C -3.392 173.224 176.600 0.026 0.000 0.986 129 K CA -2.684 53.615 56.287 0.019 0.000 0.880 129 K CB 0.807 33.319 32.500 0.018 0.000 1.474 129 K HN -0.113 nan 8.250 nan 0.000 0.433 130 P HA 0.088 nan 4.420 nan 0.000 0.269 130 P C -1.282 176.045 177.300 0.045 0.000 1.209 130 P CA -0.429 62.683 63.100 0.020 0.000 0.776 130 P CB 0.370 32.074 31.700 0.006 0.000 0.876 131 L N 2.989 124.252 121.223 0.067 0.000 2.439 131 L HA 0.470 4.809 4.340 -0.000 0.000 0.270 131 L C -0.712 176.252 176.870 0.158 0.000 0.972 131 L CA -0.335 54.586 54.840 0.134 0.000 0.836 131 L CB 1.497 43.664 42.059 0.180 0.000 1.255 131 L HN 0.218 nan 8.230 nan 0.000 0.404 132 R N 5.289 125.881 120.500 0.155 0.000 2.494 132 R HA 0.800 5.139 4.340 -0.000 0.000 0.305 132 R C -1.577 174.875 176.300 0.253 0.000 0.959 132 R CA -0.701 55.504 56.100 0.175 0.000 0.864 132 R CB 1.573 31.954 30.300 0.136 0.000 1.159 132 R HN 0.608 nan 8.270 nan 0.000 0.446 133 L N 2.238 123.669 121.223 0.347 0.000 2.408 133 L HA 0.328 4.668 4.340 -0.000 0.000 0.268 133 L C 0.158 177.200 176.870 0.287 0.000 0.986 133 L CA -0.815 54.204 54.840 0.297 0.000 0.820 133 L CB 2.211 44.444 42.059 0.289 0.000 1.303 133 L HN 0.505 nan 8.230 nan 0.000 0.411 134 D N 0.455 120.973 120.400 0.198 0.000 2.178 134 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 134 D C 0.095 176.492 176.300 0.163 0.000 0.974 134 D CA 1.533 55.630 54.000 0.162 0.000 0.841 134 D CB 0.287 41.151 40.800 0.106 0.000 0.953 134 D HN 0.436 nan 8.370 nan 0.000 0.478 135 D N -0.558 119.936 120.400 0.157 0.000 2.375 135 D HA 0.014 4.654 4.640 -0.000 0.000 0.241 135 D C 0.791 177.158 176.300 0.112 0.000 1.361 135 D CA -0.394 53.688 54.000 0.136 0.000 0.995 135 D CB 1.159 42.014 40.800 0.092 0.000 1.312 135 D HN -0.217 nan 8.370 nan 0.000 0.576 136 V N 3.549 123.537 119.914 0.123 0.000 2.392 136 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 136 V C 2.025 178.059 176.094 -0.100 0.000 1.059 136 V CA 3.129 65.414 62.300 -0.026 0.000 1.051 136 V CB -0.323 31.456 31.823 -0.074 0.000 0.658 136 V HN 0.675 nan 8.190 nan 0.000 0.455 137 S N 0.182 115.843 115.700 -0.064 0.000 2.474 137 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 137 S C 1.863 176.428 174.600 -0.058 0.000 0.997 137 S CA 1.144 59.278 58.200 -0.110 0.000 0.949 137 S CB -0.393 62.770 63.200 -0.061 0.000 0.766 137 S HN 0.832 nan 8.310 nan 0.000 0.517 138 A N 0.715 123.528 122.820 -0.011 0.000 2.178 138 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 138 A C 0.996 178.570 177.584 -0.017 0.000 1.157 138 A CA -0.059 51.972 52.037 -0.010 0.000 0.780 138 A CB -0.681 18.323 19.000 0.007 0.000 0.828 138 A HN 0.701 nan 8.150 nan 0.000 0.476 139 H N 0.721 119.737 119.070 -0.090 0.000 2.886 139 H HA 0.121 4.677 4.556 -0.000 0.000 0.329 139 H C -1.734 173.531 175.328 -0.106 0.000 1.044 139 H CA -1.325 54.664 56.048 -0.098 0.000 1.456 139 H CB 1.195 30.875 29.762 -0.138 0.000 1.464 139 H HN 0.022 nan 8.280 nan 0.000 0.573 140 P HA -0.115 nan 4.420 nan 0.000 0.218 140 P C 0.665 177.978 177.300 0.023 0.000 1.146 140 P CA 1.675 64.700 63.100 -0.124 0.000 0.813 140 P CB 0.192 31.765 31.700 -0.212 0.000 0.778 141 A N -1.358 121.622 122.820 0.265 0.000 2.275 141 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 141 A C 1.195 178.744 177.584 -0.059 0.000 1.201 141 A CA 0.021 52.111 52.037 0.089 0.000 0.843 141 A CB -0.759 18.276 19.000 0.058 0.000 0.873 141 A HN 0.158 nan 8.150 nan 0.000 0.492 142 S N -0.120 115.543 115.700 -0.062 0.000 2.546 142 S HA 0.150 4.620 4.470 -0.000 0.000 0.290 142 S C 0.959 175.440 174.600 -0.198 0.000 1.290 142 S CA -0.067 58.014 58.200 -0.198 0.000 1.069 142 S CB 0.102 63.185 63.200 -0.195 0.000 0.846 142 S HN 0.441 nan 8.310 nan 0.000 0.495 143 I N 4.415 124.833 120.570 -0.253 0.000 3.462 143 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 143 I C 0.892 176.866 176.117 -0.238 0.000 1.236 143 I CA 1.005 62.180 61.300 -0.208 0.000 1.418 143 I CB -0.361 37.528 38.000 -0.186 0.000 1.102 143 I HN 0.966 nan 8.210 nan 0.000 0.441 144 G N 0.415 108.988 108.800 -0.378 0.000 2.662 144 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 144 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 144 G C -0.670 173.930 174.900 -0.499 0.000 1.271 144 G CA -0.736 44.098 45.100 -0.444 0.000 0.816 144 G HN 0.064 nan 8.290 nan 0.000 0.608 145 F N 1.833 121.672 119.950 -0.185 0.000 2.371 145 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 145 F C -0.397 175.327 175.800 -0.127 0.000 1.107 145 F CA -1.380 56.457 58.000 -0.272 0.000 1.137 145 F CB 0.484 39.288 39.000 -0.327 0.000 1.214 145 F HN 0.464 nan 8.300 nan 0.000 0.536 146 P HA 0.253 nan 4.420 nan 0.000 0.274 146 P C -2.756 174.625 177.300 0.135 0.000 1.246 146 P CA -1.420 61.776 63.100 0.159 0.000 0.795 146 P CB -0.058 31.761 31.700 0.198 0.000 1.006 147 P HA -0.045 nan 4.420 nan 0.000 0.266 147 P C -0.359 176.940 177.300 -0.001 0.000 1.193 147 P CA 0.578 63.618 63.100 -0.099 0.000 0.770 147 P CB -0.230 31.407 31.700 -0.105 0.000 0.836 148 Y N -2.593 117.734 120.300 0.045 0.000 4.543 148 Y HA -0.317 4.233 4.550 -0.000 0.000 0.303 148 Y C 1.178 177.072 175.900 -0.010 0.000 1.054 148 Y CA 0.915 59.021 58.100 0.010 0.000 1.902 148 Y CB -2.262 36.194 38.460 -0.007 0.000 1.052 148 Y HN 0.536 nan 8.280 nan 0.000 0.448 149 H N 4.202 123.265 119.070 -0.011 0.000 2.928 149 H HA 0.116 4.672 4.556 -0.000 0.000 0.338 149 H C -2.172 173.000 175.328 -0.260 0.000 1.047 149 H CA -0.893 55.075 56.048 -0.133 0.000 1.435 149 H CB 0.861 30.554 29.762 -0.115 0.000 1.428 149 H HN -0.008 nan 8.280 nan 0.000 0.590 150 P HA 0.047 nan 4.420 nan 0.000 0.266 150 P C -2.501 174.591 177.300 -0.347 0.000 1.195 150 P CA -0.781 62.172 63.100 -0.245 0.000 0.768 150 P CB -0.032 31.448 31.700 -0.368 0.000 0.838 151 P HA 0.187 nan 4.420 nan 0.000 0.268 151 P C -0.522 176.653 177.300 -0.208 0.000 1.205 151 P CA 0.679 63.624 63.100 -0.258 0.000 0.771 151 P CB 0.423 32.097 31.700 -0.042 0.000 0.858 152 M N 1.880 121.383 119.600 -0.162 0.000 2.421 152 M HA 0.414 4.894 4.480 -0.000 0.000 0.287 152 M C 0.652 177.146 176.300 0.323 0.000 1.183 152 M CA -0.517 54.866 55.300 0.138 0.000 0.916 152 M CB 3.636 36.330 32.600 0.156 0.000 1.701 152 M HN 0.271 nan 8.290 nan 0.000 0.470 153 R N 0.346 121.026 120.500 0.299 0.000 2.580 153 R HA 0.295 4.635 4.340 -0.000 0.000 0.161 153 R C 0.165 176.648 176.300 0.305 0.000 1.659 153 R CA 0.716 56.972 56.100 0.261 0.000 1.325 153 R CB 0.210 30.617 30.300 0.178 0.000 1.254 153 R HN 0.830 nan 8.270 nan 0.000 0.474 154 T N -0.765 113.968 114.554 0.299 0.000 2.926 154 T HA 0.315 4.665 4.350 -0.000 0.000 0.307 154 T C -0.381 174.727 174.700 0.680 0.000 1.059 154 T CA -0.297 62.037 62.100 0.390 0.000 1.122 154 T CB 0.980 69.958 68.868 0.183 0.000 0.972 154 T HN 0.200 nan 8.240 nan 0.000 0.545 155 F N 2.758 123.007 119.950 0.497 0.000 2.588 155 F HA 0.626 5.153 4.527 0.000 0.000 0.314 155 F C -2.017 173.781 175.800 -0.004 0.000 1.134 155 F CA -1.567 56.592 58.000 0.264 0.000 0.961 155 F CB 1.838 40.932 39.000 0.158 0.000 1.239 155 F HN 0.741 nan 8.300 nan 0.000 0.448 156 L N 5.621 126.082 121.223 -1.270 0.000 2.439 156 L HA 0.964 5.304 4.340 -0.000 0.000 0.270 156 L C -1.133 175.024 176.870 -1.188 0.000 0.972 156 L CA -0.150 54.017 54.840 -1.122 0.000 0.836 156 L CB 1.926 43.263 42.059 -1.203 0.000 1.255 156 L HN 0.766 nan 8.230 nan 0.000 0.404 157 G N 3.909 112.241 108.800 -0.781 0.000 2.638 157 G HA2 0.683 4.643 3.960 -0.000 0.000 0.302 157 G HA3 0.683 4.643 3.960 -0.000 0.000 0.302 157 G C -1.626 173.221 174.900 -0.087 0.000 1.365 157 G CA -0.180 44.716 45.100 -0.339 0.000 0.987 157 G HN 1.182 nan 8.290 nan 0.000 0.495 158 V N -0.893 119.014 119.914 -0.012 0.000 3.049 158 V HA 0.891 5.011 4.120 -0.000 0.000 0.309 158 V C -2.775 173.354 176.094 0.059 0.000 1.148 158 V CA -2.774 59.535 62.300 0.014 0.000 0.990 158 V CB 2.543 34.359 31.823 -0.012 0.000 1.039 158 V HN 0.621 nan 8.190 nan 0.000 0.430 159 P HA 0.253 nan 4.420 nan 0.000 0.271 159 P C -0.524 176.815 177.300 0.065 0.000 1.216 159 P CA 0.022 63.162 63.100 0.066 0.000 0.776 159 P CB 1.340 33.062 31.700 0.036 0.000 0.881 160 V N 5.245 125.215 119.914 0.093 0.000 2.364 160 V HA 0.436 4.556 4.120 -0.000 0.000 0.272 160 V C 0.832 177.001 176.094 0.125 0.000 1.036 160 V CA 0.045 62.413 62.300 0.114 0.000 0.880 160 V CB -0.011 31.897 31.823 0.143 0.000 0.991 160 V HN 0.745 nan 8.190 nan 0.000 0.460 161 R N 3.798 124.361 120.500 0.105 0.000 2.728 161 R HA 0.861 5.200 4.340 -0.000 0.000 0.274 161 R C -1.563 174.775 176.300 0.063 0.000 1.030 161 R CA -0.850 55.239 56.100 -0.019 0.000 0.876 161 R CB 2.073 32.309 30.300 -0.106 0.000 1.259 161 R HN 0.424 nan 8.270 nan 0.000 0.468 162 V N -2.017 117.897 119.914 -0.000 0.000 3.164 162 V HA 0.535 4.655 4.120 -0.000 0.000 0.313 162 V C 1.239 177.322 176.094 -0.019 0.000 1.188 162 V CA -1.030 61.301 62.300 0.052 0.000 1.058 162 V CB 1.885 33.797 31.823 0.148 0.000 1.110 162 V HN 0.953 nan 8.190 nan 0.000 0.453 163 R N -0.474 120.030 120.500 0.007 0.000 2.103 163 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 163 R C 1.605 177.891 176.300 -0.024 0.000 1.142 163 R CA 2.550 58.646 56.100 -0.007 0.000 0.960 163 R CB -0.294 30.011 30.300 0.008 0.000 0.858 163 R HN 0.929 nan 8.270 nan 0.000 0.439 164 D N -0.281 120.111 120.400 -0.012 0.000 2.269 164 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 164 D C 0.081 176.338 176.300 -0.071 0.000 0.963 164 D CA 0.994 54.985 54.000 -0.015 0.000 0.864 164 D CB 0.257 41.074 40.800 0.029 0.000 0.936 164 D HN 0.344 nan 8.370 nan 0.000 0.505 165 E N -0.952 119.139 120.200 -0.182 0.000 2.400 165 E HA 0.212 4.562 4.350 -0.000 0.000 0.285 165 E C -1.716 174.450 176.600 -0.723 0.000 1.005 165 E CA -0.315 55.861 56.400 -0.373 0.000 0.816 165 E CB 1.584 31.070 29.700 -0.357 0.000 1.220 165 E HN -0.183 nan 8.360 nan 0.000 0.426 166 S N 2.542 117.911 115.700 -0.552 0.000 2.489 166 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 166 S C -0.383 173.893 174.600 -0.540 0.000 1.151 166 S CA -0.379 57.517 58.200 -0.507 0.000 1.082 166 S CB 0.402 63.517 63.200 -0.142 0.000 1.019 166 S HN 0.462 nan 8.310 nan 0.000 0.492 167 F N 2.443 122.362 119.950 -0.052 0.000 2.752 167 F HA 0.511 5.038 4.527 -0.000 0.000 0.310 167 F C 1.340 176.803 175.800 -0.561 0.000 1.097 167 F CA 0.240 58.091 58.000 -0.249 0.000 1.238 167 F CB 0.447 39.378 39.000 -0.115 0.000 1.061 167 F HN 0.740 nan 8.300 nan 0.000 0.591 168 G N -0.748 108.017 108.800 -0.059 0.000 2.341 168 G HA2 0.475 4.435 3.960 -0.000 0.000 0.299 168 G HA3 0.475 4.435 3.960 -0.000 0.000 0.299 168 G C -1.529 173.499 174.900 0.213 0.000 1.274 168 G CA -0.610 44.548 45.100 0.096 0.000 0.853 168 G HN -0.192 nan 8.290 nan 0.000 0.493 169 T N 0.326 115.039 114.554 0.266 0.000 3.071 169 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 169 T C -1.358 173.547 174.700 0.341 0.000 1.042 169 T CA -0.338 61.932 62.100 0.283 0.000 1.028 169 T CB 1.775 70.821 68.868 0.296 0.000 1.068 169 T HN 0.839 nan 8.240 nan 0.000 0.451 170 L N 5.043 126.402 121.223 0.227 0.000 2.282 170 L HA 0.800 5.140 4.340 -0.000 0.000 0.288 170 L C -1.386 175.569 176.870 0.141 0.000 1.033 170 L CA -0.476 54.441 54.840 0.130 0.000 0.807 170 L CB 0.228 42.311 42.059 0.040 0.000 1.209 170 L HN 0.727 nan 8.230 nan 0.000 0.423 171 Y N 3.523 123.807 120.300 -0.025 0.000 2.544 171 Y HA 0.814 5.364 4.550 -0.000 0.000 0.342 171 Y C -1.815 174.003 175.900 -0.137 0.000 1.062 171 Y CA -1.700 56.296 58.100 -0.173 0.000 1.023 171 Y CB 1.048 39.453 38.460 -0.092 0.000 1.308 171 Y HN 0.472 nan 8.280 nan 0.000 0.457 172 L N 2.778 123.871 121.223 -0.217 0.000 2.371 172 L HA 0.892 5.232 4.340 -0.000 0.000 0.262 172 L C -0.533 176.361 176.870 0.040 0.000 1.006 172 L CA -0.945 53.831 54.840 -0.107 0.000 0.818 172 L CB 2.873 44.792 42.059 -0.234 0.000 1.354 172 L HN 1.007 nan 8.230 nan 0.000 0.415 173 T N -3.699 111.103 114.554 0.413 0.000 2.883 173 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 173 T C -0.841 174.209 174.700 0.583 0.000 1.117 173 T CA -0.685 61.786 62.100 0.618 0.000 1.006 173 T CB 1.879 71.097 68.868 0.584 0.000 1.191 173 T HN 0.566 nan 8.240 nan 0.000 0.508 174 D N 0.376 121.040 120.400 0.439 0.000 2.737 174 D HA -0.130 4.510 4.640 -0.000 0.000 0.238 174 D C -0.005 176.308 176.300 0.022 0.000 1.157 174 D CA 0.895 55.012 54.000 0.195 0.000 0.694 174 D CB -0.751 40.203 40.800 0.256 0.000 1.021 174 D HN 0.849 nan 8.370 nan 0.000 0.420 175 K N 0.676 120.930 120.400 -0.244 0.000 2.550 175 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 175 K C 0.665 177.151 176.600 -0.191 0.000 0.987 175 K CA 0.374 56.443 56.287 -0.365 0.000 1.048 175 K CB 0.480 32.463 32.500 -0.861 0.000 0.879 175 K HN 0.312 nan 8.250 nan 0.000 0.491 176 T N 2.043 116.520 114.554 -0.128 0.000 2.939 176 T HA -0.028 4.322 4.350 -0.000 0.000 0.319 176 T C 0.245 174.895 174.700 -0.084 0.000 1.082 176 T CA 0.491 62.538 62.100 -0.088 0.000 1.133 176 T CB 0.027 68.854 68.868 -0.069 0.000 1.019 176 T HN 0.912 nan 8.240 nan 0.000 0.548 177 N N 0.652 119.316 118.700 -0.059 0.000 2.714 177 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 177 N C 0.940 176.421 175.510 -0.048 0.000 1.117 177 N CA 0.651 53.673 53.050 -0.046 0.000 0.719 177 N CB -1.570 36.892 38.487 -0.042 0.000 1.081 177 N HN 1.431 nan 8.380 nan 0.000 0.557 178 G N -1.368 107.401 108.800 -0.052 0.000 2.168 178 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.263 178 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.263 178 G C 0.008 174.869 174.900 -0.066 0.000 0.977 178 G CA 0.569 45.645 45.100 -0.041 0.000 0.659 178 G HN 0.390 nan 8.290 nan 0.000 0.533 179 Q N 0.674 120.409 119.800 -0.109 0.000 2.340 179 Q HA 0.408 4.748 4.340 -0.000 0.000 0.249 179 Q C -1.916 173.969 176.000 -0.192 0.000 0.957 179 Q CA -1.677 54.054 55.803 -0.120 0.000 0.882 179 Q CB 1.032 29.701 28.738 -0.115 0.000 1.235 179 Q HN 0.371 nan 8.270 nan 0.000 0.439 180 P HA 0.145 nan 4.420 nan 0.000 0.274 180 P C -0.622 176.581 177.300 -0.162 0.000 1.231 180 P CA -0.297 62.742 63.100 -0.101 0.000 0.790 180 P CB 0.402 32.112 31.700 0.016 0.000 0.951 181 F N 0.609 120.585 119.950 0.043 0.000 2.563 181 F HA 0.084 4.611 4.527 -0.000 0.000 0.363 181 F C 1.798 177.611 175.800 0.022 0.000 1.123 181 F CA 0.722 58.736 58.000 0.024 0.000 1.307 181 F CB 0.020 39.027 39.000 0.012 0.000 1.115 181 F HN 0.269 nan 8.300 nan 0.000 0.592 182 S N 0.727 116.545 115.700 0.197 0.000 2.713 182 S HA 0.227 4.697 4.470 -0.000 0.000 0.283 182 S C 0.731 175.392 174.600 0.101 0.000 1.161 182 S CA -0.614 57.654 58.200 0.113 0.000 0.999 182 S CB 1.461 64.702 63.200 0.068 0.000 1.039 182 S HN 0.664 nan 8.310 nan 0.000 0.548 183 D N 0.445 120.885 120.400 0.068 0.000 2.123 183 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 183 D C 1.138 177.463 176.300 0.043 0.000 0.992 183 D CA 1.693 55.723 54.000 0.051 0.000 0.833 183 D CB -0.282 40.541 40.800 0.039 0.000 0.954 183 D HN 0.574 nan 8.370 nan 0.000 0.455 184 D N 0.129 120.554 120.400 0.042 0.000 2.123 184 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 184 D C 1.558 177.882 176.300 0.040 0.000 0.992 184 D CA 0.934 54.955 54.000 0.034 0.000 0.833 184 D CB -0.327 40.491 40.800 0.030 0.000 0.954 184 D HN 0.345 nan 8.370 nan 0.000 0.455 185 D N 0.368 120.808 120.400 0.067 0.000 2.117 185 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 185 D C 1.918 178.237 176.300 0.032 0.000 0.987 185 D CA 0.693 54.743 54.000 0.083 0.000 0.829 185 D CB -0.249 40.672 40.800 0.201 0.000 0.961 185 D HN 0.403 nan 8.370 nan 0.000 0.460 186 E N 0.542 120.759 120.200 0.027 0.000 2.038 186 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 186 E C 2.152 178.747 176.600 -0.007 0.000 1.000 186 E CA 0.979 57.374 56.400 -0.008 0.000 0.803 186 E CB 0.120 29.826 29.700 0.010 0.000 0.750 186 E HN -0.025 nan 8.360 nan 0.000 0.448 187 V N 1.246 121.164 119.914 0.007 0.000 2.332 187 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 187 V C 2.448 178.542 176.094 0.001 0.000 1.055 187 V CA 1.642 63.946 62.300 0.006 0.000 1.038 187 V CB -0.563 31.267 31.823 0.011 0.000 0.651 187 V HN 0.367 nan 8.190 nan 0.000 0.450 188 L N 0.094 121.318 121.223 0.002 0.000 2.017 188 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 188 L C 2.343 179.205 176.870 -0.013 0.000 1.073 188 L CA 1.974 56.812 54.840 -0.003 0.000 0.745 188 L CB -0.600 41.460 42.059 0.002 0.000 0.894 188 L HN 0.130 nan 8.230 nan 0.000 0.432 189 V N -0.365 119.534 119.914 -0.024 0.000 2.515 189 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 189 V C 2.583 178.662 176.094 -0.026 0.000 1.058 189 V CA 1.826 64.103 62.300 -0.040 0.000 1.064 189 V CB -0.674 31.100 31.823 -0.081 0.000 0.675 189 V HN 0.566 nan 8.190 nan 0.000 0.461 190 Q N -0.089 119.700 119.800 -0.018 0.000 2.096 190 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 190 Q C 2.452 178.453 176.000 0.001 0.000 0.982 190 Q CA 1.904 57.704 55.803 -0.005 0.000 0.850 190 Q CB -0.411 28.326 28.738 -0.002 0.000 0.901 190 Q HN 0.682 nan 8.270 nan 0.000 0.422 191 A N 0.757 123.576 122.820 -0.001 0.000 1.902 191 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 191 A C 2.065 179.650 177.584 0.002 0.000 1.181 191 A CA 1.068 53.106 52.037 0.002 0.000 0.623 191 A CB -0.634 18.367 19.000 0.000 0.000 0.818 191 A HN 0.279 nan 8.150 nan 0.000 0.443 192 L N -0.809 120.412 121.223 -0.004 0.000 2.046 192 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 192 L C 3.095 179.966 176.870 0.002 0.000 1.077 192 L CA 1.026 55.862 54.840 -0.006 0.000 0.747 192 L CB -0.559 41.491 42.059 -0.016 0.000 0.896 192 L HN 0.433 nan 8.230 nan 0.000 0.432 193 A N 0.080 122.904 122.820 0.007 0.000 1.933 193 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 193 A C 2.529 180.135 177.584 0.036 0.000 1.175 193 A CA 1.734 53.786 52.037 0.024 0.000 0.628 193 A CB -0.651 18.365 19.000 0.026 0.000 0.814 193 A HN 0.413 nan 8.150 nan 0.000 0.444 194 A N -0.177 122.660 122.820 0.029 0.000 1.902 194 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 194 A C 2.493 180.099 177.584 0.037 0.000 1.181 194 A CA 2.041 54.100 52.037 0.036 0.000 0.623 194 A CB -0.947 18.068 19.000 0.025 0.000 0.818 194 A HN 1.015 nan 8.150 nan 0.000 0.443 195 A N -0.050 122.783 122.820 0.022 0.000 1.873 195 A HA 0.179 4.498 4.320 -0.000 0.000 0.215 195 A C 2.539 180.130 177.584 0.012 0.000 1.186 195 A CA 2.084 54.129 52.037 0.013 0.000 0.616 195 A CB -1.172 17.829 19.000 0.003 0.000 0.823 195 A HN 1.122 nan 8.150 nan 0.000 0.442 196 A N -0.335 122.492 122.820 0.013 0.000 1.903 196 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 196 A C 2.465 180.069 177.584 0.033 0.000 1.191 196 A CA 2.332 54.375 52.037 0.010 0.000 0.638 196 A CB -1.594 17.415 19.000 0.016 0.000 0.823 196 A HN 0.866 nan 8.150 nan 0.000 0.451 197 G N -0.261 108.592 108.800 0.088 0.000 2.440 197 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 197 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 197 G C 1.523 176.507 174.900 0.139 0.000 1.154 197 G CA 1.181 46.393 45.100 0.186 0.000 0.767 197 G HN 0.521 nan 8.290 nan 0.000 0.552 198 I N 1.169 121.781 120.570 0.071 0.000 2.315 198 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 198 I C 3.264 179.369 176.117 -0.021 0.000 1.117 198 I CA 0.825 62.147 61.300 0.038 0.000 1.404 198 I CB -0.185 37.831 38.000 0.027 0.000 1.071 198 I HN 0.251 nan 8.210 nan 0.000 0.419 199 A N 0.481 123.278 122.820 -0.038 0.000 1.902 199 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 199 A C 2.416 179.916 177.584 -0.141 0.000 1.181 199 A CA 1.658 53.650 52.037 -0.076 0.000 0.623 199 A CB -0.878 18.080 19.000 -0.071 0.000 0.818 199 A HN 0.230 nan 8.150 nan 0.000 0.443 200 V N -0.133 119.665 119.914 -0.193 0.000 2.307 200 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 200 V C 3.066 178.836 176.094 -0.540 0.000 1.045 200 V CA 1.801 63.878 62.300 -0.373 0.000 1.024 200 V CB -1.303 30.246 31.823 -0.457 0.000 0.651 200 V HN 0.608 nan 8.190 nan 0.000 0.449 201 A N 0.535 123.053 122.820 -0.504 0.000 1.917 201 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 201 A C 2.070 179.555 177.584 -0.165 0.000 1.182 201 A CA 2.564 54.408 52.037 -0.321 0.000 0.633 201 A CB -0.896 18.125 19.000 0.036 0.000 0.819 201 A HN 0.610 nan 8.150 nan 0.000 0.448 202 N N 0.045 118.674 118.700 -0.119 0.000 2.120 202 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 202 N C 1.755 177.213 175.510 -0.087 0.000 1.024 202 N CA 1.871 54.875 53.050 -0.076 0.000 0.852 202 N CB -0.418 38.034 38.487 -0.058 0.000 1.003 202 N HN 0.365 nan 8.380 nan 0.000 0.424 203 A N 1.051 123.798 122.820 -0.122 0.000 1.908 203 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 203 A C 2.204 179.736 177.584 -0.087 0.000 1.181 203 A CA 1.259 53.234 52.037 -0.102 0.000 0.627 203 A CB -0.471 18.457 19.000 -0.121 0.000 0.818 203 A HN 0.332 nan 8.150 nan 0.000 0.445 204 R N -1.214 119.208 120.500 -0.130 0.000 2.073 204 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 204 R C 2.095 178.371 176.300 -0.040 0.000 1.134 204 R CA 1.383 57.432 56.100 -0.085 0.000 0.952 204 R CB -0.935 29.298 30.300 -0.112 0.000 0.850 204 R HN 0.462 nan 8.270 nan 0.000 0.433 205 L N 0.670 121.869 121.223 -0.040 0.000 2.043 205 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 205 L C 2.905 179.766 176.870 -0.015 0.000 1.075 205 L CA 2.281 57.111 54.840 -0.017 0.000 0.752 205 L CB -0.955 41.096 42.059 -0.013 0.000 0.891 205 L HN 0.335 nan 8.230 nan 0.000 0.432 206 Y N -1.961 118.325 120.300 -0.024 0.000 2.314 206 Y HA 0.177 4.726 4.550 -0.000 0.000 0.293 206 Y C 1.877 177.770 175.900 -0.012 0.000 1.129 206 Y CA 1.373 59.462 58.100 -0.018 0.000 1.201 206 Y CB -1.344 37.101 38.460 -0.024 0.000 0.999 206 Y HN 0.473 nan 8.280 nan 0.000 0.541 207 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 207 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 207 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 207 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481