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 3hcu_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLPRRIIKET QRLLAEPVPG IKAEPDESNA RYFHVVIAGP QDSPFEGGTF DATA SEQUENCE KLELFLPEEY PMAAPKVRFM TKIYHPNVDK LGRICLDILK DKWSPALQIR DATA SEQUENCE TVLLSIQALL SAPNPDDPLA NDVAEQWKTN EAQAIETARA WTRLYAMNNI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 3 G C 0.000 174.917 174.900 0.028 0.000 0.946 3 G CA 0.000 45.114 45.100 0.023 0.000 0.502 4 L N 3.360 124.601 121.223 0.030 0.000 2.309 4 L HA 0.665 5.006 4.340 0.001 0.000 0.282 4 L C -1.807 175.086 176.870 0.038 0.000 1.036 4 L CA -2.404 52.457 54.840 0.035 0.000 0.806 4 L CB 0.861 42.943 42.059 0.039 0.000 1.220 4 L HN -0.080 nan 8.230 nan 0.000 0.429 5 P HA -0.072 nan 4.420 nan 0.000 0.267 5 P C 0.093 177.423 177.300 0.050 0.000 1.175 5 P CA 0.022 63.149 63.100 0.045 0.000 0.763 5 P CB 0.433 32.166 31.700 0.055 0.000 0.795 6 R N 2.409 122.934 120.500 0.041 0.000 2.096 6 R HA -0.143 4.198 4.340 0.001 0.000 0.235 6 R C 2.153 178.484 176.300 0.051 0.000 1.127 6 R CA 1.399 57.523 56.100 0.039 0.000 0.968 6 R CB -0.896 29.420 30.300 0.027 0.000 0.861 6 R HN 0.471 nan 8.270 nan 0.000 0.440 7 R N 1.623 122.157 120.500 0.057 0.000 2.083 7 R HA -0.061 4.279 4.340 0.001 0.000 0.237 7 R C 2.137 178.508 176.300 0.117 0.000 1.137 7 R CA 1.612 57.757 56.100 0.074 0.000 0.951 7 R CB -0.925 29.413 30.300 0.064 0.000 0.851 7 R HN 0.267 nan 8.270 nan 0.000 0.434 8 I N 0.241 120.893 120.570 0.136 0.000 2.252 8 I HA -0.231 3.939 4.170 0.001 0.000 0.245 8 I C 1.920 178.104 176.117 0.113 0.000 1.102 8 I CA 0.796 62.177 61.300 0.135 0.000 1.385 8 I CB -0.279 37.784 38.000 0.105 0.000 1.064 8 I HN 0.135 nan 8.210 nan 0.000 0.414 9 I N 0.982 121.604 120.570 0.087 0.000 2.163 9 I HA -0.302 3.869 4.170 0.001 0.000 0.243 9 I C 2.513 178.672 176.117 0.070 0.000 1.085 9 I CA 1.731 63.074 61.300 0.072 0.000 1.347 9 I CB -1.133 36.898 38.000 0.051 0.000 1.044 9 I HN 0.250 nan 8.210 nan 0.000 0.408 10 K N 0.699 121.137 120.400 0.063 0.000 2.025 10 K HA -0.199 4.121 4.320 0.001 0.000 0.207 10 K C 2.134 178.771 176.600 0.062 0.000 1.049 10 K CA 1.323 57.642 56.287 0.053 0.000 0.933 10 K CB -0.055 32.470 32.500 0.042 0.000 0.714 10 K HN 0.210 nan 8.250 nan 0.000 0.438 11 E N -0.438 119.808 120.200 0.075 0.000 2.118 11 E HA -0.182 4.168 4.350 0.001 0.000 0.195 11 E C 1.479 178.128 176.600 0.081 0.000 0.992 11 E CA 1.688 58.132 56.400 0.073 0.000 0.804 11 E CB 0.097 29.852 29.700 0.091 0.000 0.741 11 E HN 0.296 nan 8.360 nan 0.000 0.458 12 T N 0.987 115.614 114.554 0.122 0.000 2.652 12 T HA -0.211 4.139 4.350 0.001 0.000 0.267 12 T C 1.794 176.568 174.700 0.124 0.000 1.039 12 T CA 1.655 63.866 62.100 0.184 0.000 1.153 12 T CB -0.278 68.719 68.868 0.216 0.000 0.863 12 T HN 0.308 nan 8.240 nan 0.000 0.428 13 Q N 0.562 120.413 119.800 0.085 0.000 2.112 13 Q HA -0.133 4.207 4.340 0.001 0.000 0.206 13 Q C 2.621 178.653 176.000 0.055 0.000 0.987 13 Q CA 1.141 56.981 55.803 0.061 0.000 0.858 13 Q CB -0.216 28.549 28.738 0.046 0.000 0.905 13 Q HN 0.417 nan 8.270 nan 0.000 0.420 14 R N 0.503 121.034 120.500 0.052 0.000 2.115 14 R HA -0.061 4.280 4.340 0.001 0.000 0.230 14 R C 2.288 178.614 176.300 0.043 0.000 1.111 14 R CA 0.942 57.066 56.100 0.041 0.000 0.976 14 R CB -0.508 29.813 30.300 0.034 0.000 0.870 14 R HN 0.343 nan 8.270 nan 0.000 0.445 15 L N 0.591 121.848 121.223 0.057 0.000 2.023 15 L HA -0.087 4.253 4.340 0.001 0.000 0.205 15 L C 2.551 179.461 176.870 0.066 0.000 1.073 15 L CA 1.083 55.958 54.840 0.058 0.000 0.745 15 L CB -0.655 41.448 42.059 0.073 0.000 0.900 15 L HN 0.082 nan 8.230 nan 0.000 0.435 16 L N -0.054 121.217 121.223 0.080 0.000 2.131 16 L HA -0.183 4.158 4.340 0.001 0.000 0.210 16 L C 2.852 179.751 176.870 0.047 0.000 1.092 16 L CA 1.044 55.924 54.840 0.067 0.000 0.759 16 L CB -0.770 41.327 42.059 0.064 0.000 0.903 16 L HN 0.258 nan 8.230 nan 0.000 0.435 17 A N -0.871 121.974 122.820 0.043 0.000 1.840 17 A HA -0.093 4.227 4.320 0.001 0.000 0.214 17 A C 1.566 179.168 177.584 0.030 0.000 1.198 17 A CA 1.053 53.110 52.037 0.033 0.000 0.608 17 A CB -0.076 18.942 19.000 0.030 0.000 0.839 17 A HN 0.197 nan 8.150 nan 0.000 0.443 18 E N 0.591 120.809 120.200 0.030 0.000 2.969 18 E HA 0.247 4.598 4.350 0.001 0.000 0.213 18 E C -2.675 173.942 176.600 0.028 0.000 1.107 18 E CA -2.467 53.948 56.400 0.026 0.000 1.007 18 E CB 0.519 30.232 29.700 0.020 0.000 1.326 18 E HN 0.382 nan 8.360 nan 0.000 0.432 19 P HA -0.038 nan 4.420 nan 0.000 0.267 19 P C 0.253 177.570 177.300 0.029 0.000 1.200 19 P CA -0.102 63.019 63.100 0.036 0.000 0.772 19 P CB 0.967 32.691 31.700 0.041 0.000 0.855 20 V N 4.777 124.707 119.914 0.026 0.000 2.637 20 V HA 0.088 4.209 4.120 0.001 0.000 0.296 20 V C -1.828 174.283 176.094 0.027 0.000 1.046 20 V CA -1.310 61.003 62.300 0.021 0.000 1.066 20 V CB -0.210 31.621 31.823 0.013 0.000 0.968 20 V HN 0.565 nan 8.190 nan 0.000 0.483 21 P HA 0.236 nan 4.420 nan 0.000 0.268 21 P C 0.929 178.252 177.300 0.040 0.000 1.204 21 P CA 1.285 64.406 63.100 0.033 0.000 0.768 21 P CB 0.621 32.339 31.700 0.031 0.000 0.842 22 G N 2.259 111.088 108.800 0.049 0.000 2.179 22 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 22 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 22 G C 0.031 174.969 174.900 0.065 0.000 0.977 22 G CA -0.155 44.982 45.100 0.062 0.000 0.641 22 G HN 0.498 nan 8.290 nan 0.000 0.533 23 I N -0.050 120.551 120.570 0.052 0.000 2.582 23 I HA 0.469 4.639 4.170 0.001 0.000 0.292 23 I C -0.443 175.706 176.117 0.054 0.000 1.066 23 I CA -0.942 60.388 61.300 0.050 0.000 1.053 23 I CB 2.244 40.260 38.000 0.028 0.000 1.241 23 I HN -0.055 nan 8.210 nan 0.000 0.421 24 K N 5.287 125.725 120.400 0.064 0.000 2.413 24 K HA 0.874 5.195 4.320 0.001 0.000 0.257 24 K C -1.100 175.554 176.600 0.090 0.000 0.946 24 K CA -0.655 55.675 56.287 0.072 0.000 0.823 24 K CB 2.599 35.141 32.500 0.069 0.000 1.109 24 K HN 0.674 nan 8.250 nan 0.000 0.427 25 A N 3.124 126.011 122.820 0.111 0.000 2.437 25 A HA 0.461 4.781 4.320 0.001 0.000 0.293 25 A C -1.396 176.318 177.584 0.218 0.000 1.038 25 A CA -0.872 51.270 52.037 0.176 0.000 0.708 25 A CB 1.012 20.113 19.000 0.169 0.000 1.251 25 A HN 0.823 nan 8.150 nan 0.000 0.409 26 E N 3.019 123.338 120.200 0.198 0.000 2.343 26 E HA 0.685 5.036 4.350 0.001 0.000 0.270 26 E C -2.979 173.491 176.600 -0.217 0.000 0.895 26 E CA -2.311 54.121 56.400 0.053 0.000 0.767 26 E CB 2.607 32.329 29.700 0.036 0.000 1.248 26 E HN 0.388 nan 8.360 nan 0.000 0.440 27 P HA 0.010 nan 4.420 nan 0.000 0.274 27 P C -0.634 176.478 177.300 -0.313 0.000 1.246 27 P CA -0.238 62.276 63.100 -0.977 0.000 0.795 27 P CB 0.569 31.780 31.700 -0.814 0.000 1.006 28 D N 0.651 120.928 120.400 -0.205 0.000 2.383 28 D HA -0.035 4.606 4.640 0.001 0.000 0.252 28 D C 1.453 177.750 176.300 -0.005 0.000 1.166 28 D CA -0.043 53.988 54.000 0.051 0.000 0.879 28 D CB 0.550 41.406 40.800 0.092 0.000 1.164 28 D HN 0.249 nan 8.370 nan 0.000 0.462 29 E N 1.788 121.991 120.200 0.006 0.000 2.515 29 E HA -0.127 4.224 4.350 0.001 0.000 0.201 29 E C 0.655 177.247 176.600 -0.013 0.000 1.071 29 E CA 0.316 56.704 56.400 -0.020 0.000 0.880 29 E CB 0.017 29.699 29.700 -0.030 0.000 0.828 29 E HN 0.222 nan 8.360 nan 0.000 0.540 30 S N 0.142 115.843 115.700 0.001 0.000 2.728 30 S HA 0.080 4.551 4.470 0.001 0.000 0.257 30 S C -0.192 174.427 174.600 0.031 0.000 1.060 30 S CA -0.379 57.823 58.200 0.002 0.000 1.126 30 S CB 0.178 63.367 63.200 -0.018 0.000 1.099 30 S HN 0.215 nan 8.310 nan 0.000 0.617 31 N N 0.603 119.340 118.700 0.061 0.000 3.193 31 N HA 0.237 4.977 4.740 0.001 0.000 0.234 31 N C 0.237 175.832 175.510 0.142 0.000 1.267 31 N CA 0.524 53.660 53.050 0.142 0.000 0.875 31 N CB 1.001 39.650 38.487 0.270 0.000 1.592 31 N HN 0.088 nan 8.380 nan 0.000 0.648 32 A N 3.106 125.957 122.820 0.052 0.000 2.084 32 A HA -0.143 4.178 4.320 0.001 0.000 0.221 32 A C 1.850 179.462 177.584 0.046 0.000 1.161 32 A CA 1.047 53.066 52.037 -0.030 0.000 0.653 32 A CB -0.130 18.863 19.000 -0.012 0.000 0.802 32 A HN 0.637 nan 8.150 nan 0.000 0.457 33 R N -1.516 119.047 120.500 0.105 0.000 2.285 33 R HA -0.004 4.337 4.340 0.001 0.000 0.213 33 R C -0.566 175.764 176.300 0.050 0.000 1.068 33 R CA 0.472 56.569 56.100 -0.004 0.000 1.004 33 R CB -0.503 29.753 30.300 -0.072 0.000 0.873 33 R HN 0.638 nan 8.270 nan 0.000 0.467 34 Y N -0.886 119.527 120.300 0.188 0.000 2.409 34 Y HA 0.386 4.936 4.550 0.001 0.000 0.339 34 Y C -0.092 175.802 175.900 -0.009 0.000 1.033 34 Y CA -0.767 57.427 58.100 0.158 0.000 1.094 34 Y CB 1.352 39.829 38.460 0.029 0.000 1.210 34 Y HN -0.244 nan 8.280 nan 0.000 0.456 35 F N 1.446 121.342 119.950 -0.090 0.000 2.576 35 F HA 0.416 4.944 4.527 0.001 0.000 0.313 35 F C -0.420 175.169 175.800 -0.353 0.000 1.078 35 F CA -1.012 56.883 58.000 -0.174 0.000 0.921 35 F CB 1.671 40.609 39.000 -0.103 0.000 1.232 35 F HN 0.405 nan 8.300 nan 0.000 0.459 36 H N 2.750 121.931 119.070 0.185 0.000 2.595 36 H HA 0.476 5.033 4.556 0.001 0.000 0.313 36 H C -0.853 174.541 175.328 0.110 0.000 1.023 36 H CA -0.376 55.736 56.048 0.108 0.000 1.218 36 H CB 1.509 31.299 29.762 0.047 0.000 1.403 36 H HN 0.223 nan 8.280 nan 0.000 0.477 37 V N 4.086 124.089 119.914 0.149 0.000 2.547 37 V HA 0.323 4.443 4.120 0.001 0.000 0.299 37 V C 0.149 176.295 176.094 0.086 0.000 1.040 37 V CA -0.780 61.576 62.300 0.093 0.000 0.913 37 V CB 2.313 34.142 31.823 0.010 0.000 0.992 37 V HN 0.425 nan 8.190 nan 0.000 0.449 38 V N 5.698 125.664 119.914 0.087 0.000 2.482 38 V HA 0.520 4.641 4.120 0.001 0.000 0.295 38 V C -0.516 175.643 176.094 0.109 0.000 1.026 38 V CA -0.291 62.073 62.300 0.106 0.000 0.856 38 V CB 1.755 33.636 31.823 0.097 0.000 1.001 38 V HN 0.686 nan 8.190 nan 0.000 0.424 39 I N 3.912 124.577 120.570 0.158 0.000 2.406 39 I HA 0.666 4.837 4.170 0.001 0.000 0.290 39 I C 0.558 176.838 176.117 0.271 0.000 0.999 39 I CA -0.642 60.753 61.300 0.158 0.000 1.124 39 I CB 1.959 40.016 38.000 0.096 0.000 1.289 39 I HN 0.679 nan 8.210 nan 0.000 0.441 40 A N 4.874 127.819 122.820 0.208 0.000 2.409 40 A HA 0.552 4.872 4.320 0.001 0.000 0.262 40 A C 0.693 178.450 177.584 0.288 0.000 1.113 40 A CA -0.285 51.898 52.037 0.243 0.000 0.790 40 A CB 0.211 19.306 19.000 0.159 0.000 1.046 40 A HN 0.883 nan 8.150 nan 0.000 0.496 41 G N 3.583 112.646 108.800 0.438 0.000 2.225 41 G HA2 0.395 4.355 3.960 0.001 0.000 0.245 41 G HA3 0.395 4.355 3.960 0.001 0.000 0.245 41 G C -2.423 172.645 174.900 0.280 0.000 1.249 41 G CA -0.475 44.885 45.100 0.434 0.000 0.919 41 G HN 0.550 nan 8.290 nan 0.000 0.486 42 P HA 0.000 nan 4.420 nan 0.000 0.269 42 P C 0.084 177.491 177.300 0.177 0.000 1.211 42 P CA -0.016 63.188 63.100 0.172 0.000 0.781 42 P CB 0.524 32.316 31.700 0.154 0.000 0.877 43 Q N 1.701 121.579 119.800 0.131 0.000 2.299 43 Q HA 0.092 4.432 4.340 0.001 0.000 0.246 43 Q C 0.333 176.395 176.000 0.103 0.000 0.935 43 Q CA 0.239 56.109 55.803 0.112 0.000 0.887 43 Q CB 0.468 29.258 28.738 0.086 0.000 1.223 43 Q HN 0.463 nan 8.270 nan 0.000 0.439 44 D N -0.899 119.555 120.400 0.090 0.000 2.837 44 D HA -0.162 4.479 4.640 0.001 0.000 0.195 44 D C -0.275 176.077 176.300 0.087 0.000 1.033 44 D CA 1.710 55.755 54.000 0.075 0.000 1.021 44 D CB -0.974 39.866 40.800 0.066 0.000 1.101 44 D HN 0.589 nan 8.370 nan 0.000 0.431 45 S N -1.223 114.551 115.700 0.123 0.000 2.672 45 S HA 0.602 5.072 4.470 0.001 0.000 0.276 45 S C -1.873 172.765 174.600 0.064 0.000 1.207 45 S CA -1.123 57.168 58.200 0.151 0.000 1.002 45 S CB 2.225 65.595 63.200 0.282 0.000 0.998 45 S HN -0.229 nan 8.310 nan 0.000 0.542 46 P HA -0.000 nan 4.420 nan 0.000 0.221 46 P C 0.155 177.221 177.300 -0.390 0.000 1.145 46 P CA 1.073 63.965 63.100 -0.345 0.000 0.795 46 P CB -0.155 31.204 31.700 -0.568 0.000 0.775 47 F N -1.014 119.071 119.950 0.224 0.000 2.645 47 F HA 0.191 4.719 4.527 0.001 0.000 0.300 47 F C 0.967 176.949 175.800 0.302 0.000 1.115 47 F CA -0.645 57.543 58.000 0.313 0.000 1.355 47 F CB -0.824 38.307 39.000 0.219 0.000 1.026 47 F HN -0.141 nan 8.300 nan 0.000 0.536 48 E N 1.135 121.504 120.200 0.282 0.000 2.480 48 E HA 0.256 4.606 4.350 0.001 0.000 0.258 48 E C 1.178 177.901 176.600 0.205 0.000 0.984 48 E CA 0.769 57.302 56.400 0.221 0.000 0.930 48 E CB 0.238 30.020 29.700 0.137 0.000 0.936 48 E HN 0.570 nan 8.360 nan 0.000 0.466 49 G N 2.864 111.782 108.800 0.197 0.000 2.149 49 G HA2 -0.190 3.770 3.960 0.001 0.000 0.235 49 G HA3 -0.190 3.770 3.960 0.001 0.000 0.235 49 G C 0.112 175.097 174.900 0.141 0.000 1.018 49 G CA -0.162 45.025 45.100 0.145 0.000 0.728 49 G HN 0.829 nan 8.290 nan 0.000 0.508 50 G N -1.382 107.543 108.800 0.208 0.000 2.519 50 G HA2 0.681 4.642 3.960 0.001 0.000 0.307 50 G HA3 0.681 4.642 3.960 0.001 0.000 0.307 50 G C -0.667 174.228 174.900 -0.009 0.000 1.266 50 G CA 0.037 45.166 45.100 0.047 0.000 0.970 50 G HN 0.539 nan 8.290 nan 0.000 0.481 51 T N 1.617 116.051 114.554 -0.200 0.000 2.788 51 T HA 0.463 4.813 4.350 0.001 0.000 0.296 51 T C -0.939 173.619 174.700 -0.236 0.000 1.009 51 T CA -0.011 62.042 62.100 -0.080 0.000 0.949 51 T CB 0.066 68.925 68.868 -0.016 0.000 0.946 51 T HN 0.240 nan 8.240 nan 0.000 0.453 52 F N 2.701 122.747 119.950 0.160 0.000 2.408 52 F HA 0.497 5.024 4.527 0.001 0.000 0.344 52 F C 0.850 176.739 175.800 0.147 0.000 1.112 52 F CA -1.065 57.057 58.000 0.203 0.000 1.096 52 F CB 1.112 40.299 39.000 0.312 0.000 1.129 52 F HN 0.180 nan 8.300 nan 0.000 0.486 53 K N 3.866 124.429 120.400 0.271 0.000 2.159 53 K HA 0.738 5.058 4.320 0.001 0.000 0.266 53 K C -1.298 175.380 176.600 0.130 0.000 0.975 53 K CA -0.600 55.789 56.287 0.170 0.000 0.865 53 K CB 1.538 34.118 32.500 0.134 0.000 1.087 53 K HN 0.395 nan 8.250 nan 0.000 0.446 54 L N 1.286 122.524 121.223 0.026 0.000 2.350 54 L HA 0.439 4.779 4.340 0.001 0.000 0.260 54 L C -0.760 176.099 176.870 -0.018 0.000 1.015 54 L CA -0.608 54.177 54.840 -0.092 0.000 0.821 54 L CB 2.187 44.046 42.059 -0.333 0.000 1.370 54 L HN 0.563 nan 8.230 nan 0.000 0.416 55 E N 1.565 121.751 120.200 -0.022 0.000 2.191 55 E HA 0.584 4.934 4.350 0.001 0.000 0.263 55 E C -1.684 174.917 176.600 0.002 0.000 0.881 55 E CA -0.570 55.838 56.400 0.013 0.000 0.757 55 E CB 1.801 31.537 29.700 0.060 0.000 1.147 55 E HN 0.532 nan 8.360 nan 0.000 0.414 56 L N 5.743 126.973 121.223 0.011 0.000 2.322 56 L HA 0.621 4.962 4.340 0.001 0.000 0.281 56 L C -1.577 175.317 176.870 0.041 0.000 1.014 56 L CA -0.776 54.040 54.840 -0.041 0.000 0.815 56 L CB 0.742 42.705 42.059 -0.160 0.000 1.247 56 L HN 0.553 nan 8.230 nan 0.000 0.421 57 F N 5.610 125.430 119.950 -0.216 0.000 2.540 57 F HA 0.580 5.107 4.527 0.001 0.000 0.317 57 F C -1.568 174.006 175.800 -0.376 0.000 1.104 57 F CA -0.910 56.877 58.000 -0.355 0.000 0.913 57 F CB 1.541 40.270 39.000 -0.451 0.000 1.170 57 F HN 0.251 nan 8.300 nan 0.000 0.450 58 L N 8.005 128.457 121.223 -1.286 0.000 2.264 58 L HA 0.434 4.774 4.340 0.001 0.000 0.287 58 L C -2.270 173.828 176.870 -1.287 0.000 1.039 58 L CA -1.876 52.286 54.840 -1.131 0.000 0.829 58 L CB 0.766 42.300 42.059 -0.875 0.000 1.211 58 L HN 0.469 nan 8.230 nan 0.000 0.427 59 P HA -0.017 nan 4.420 nan 0.000 0.271 59 P C 0.495 177.645 177.300 -0.249 0.000 1.238 59 P CA -0.090 62.716 63.100 -0.490 0.000 0.794 59 P CB 0.799 32.370 31.700 -0.214 0.000 0.959 60 E N 0.082 120.223 120.200 -0.097 0.000 2.204 60 E HA -0.167 4.184 4.350 0.001 0.000 0.194 60 E C 1.291 177.888 176.600 -0.005 0.000 0.989 60 E CA 0.823 57.205 56.400 -0.031 0.000 0.824 60 E CB -0.044 29.662 29.700 0.009 0.000 0.756 60 E HN 0.431 nan 8.360 nan 0.000 0.477 61 E N -0.038 120.156 120.200 -0.010 0.000 2.511 61 E HA -0.085 4.265 4.350 0.001 0.000 0.196 61 E C -0.227 176.377 176.600 0.006 0.000 1.066 61 E CA 0.035 56.433 56.400 -0.002 0.000 0.871 61 E CB -0.069 29.625 29.700 -0.009 0.000 0.863 61 E HN 0.271 nan 8.360 nan 0.000 0.520 62 Y N 3.022 123.256 120.300 -0.109 0.000 2.597 62 Y HA -0.012 4.539 4.550 0.001 0.000 0.336 62 Y C -1.344 174.546 175.900 -0.016 0.000 1.216 62 Y CA -1.317 56.729 58.100 -0.090 0.000 1.463 62 Y CB 0.804 39.154 38.460 -0.182 0.000 1.303 62 Y HN -0.097 nan 8.280 nan 0.000 0.576 63 P HA -0.050 nan 4.420 nan 0.000 0.253 63 P C 0.787 178.019 177.300 -0.112 0.000 1.260 63 P CA 0.593 63.144 63.100 -0.915 0.000 0.800 63 P CB 0.275 31.504 31.700 -0.786 0.000 1.162 64 M N -0.047 119.523 119.600 -0.051 0.000 2.236 64 M HA 0.099 4.580 4.480 0.001 0.000 0.266 64 M C 1.252 177.644 176.300 0.152 0.000 1.070 64 M CA 0.431 55.773 55.300 0.069 0.000 1.137 64 M CB -1.110 31.498 32.600 0.012 0.000 1.378 64 M HN -0.104 nan 8.290 nan 0.000 0.426 65 A N 0.250 123.082 122.820 0.020 0.000 2.312 65 A HA 0.726 5.046 4.320 0.001 0.000 0.328 65 A C 0.014 177.345 177.584 -0.422 0.000 1.158 65 A CA -0.541 51.428 52.037 -0.112 0.000 0.821 65 A CB 0.451 19.396 19.000 -0.091 0.000 1.170 65 A HN 0.359 nan 8.150 nan 0.000 0.490 66 A N 2.429 124.730 122.820 -0.865 0.000 2.406 66 A HA 0.593 4.913 4.320 0.001 0.000 0.243 66 A C -2.491 174.645 177.584 -0.746 0.000 1.082 66 A CA -1.110 50.060 52.037 -1.446 0.000 0.786 66 A CB -0.593 17.682 19.000 -1.209 0.000 1.029 66 A HN 0.571 nan 8.150 nan 0.000 0.495 67 P HA 0.232 nan 4.420 nan 0.000 0.276 67 P C -0.878 176.208 177.300 -0.357 0.000 1.235 67 P CA -0.046 62.744 63.100 -0.517 0.000 0.772 67 P CB 0.558 31.952 31.700 -0.510 0.000 0.871 68 K N 2.009 122.263 120.400 -0.243 0.000 2.258 68 K HA 0.454 4.774 4.320 0.001 0.000 0.284 68 K C -0.537 176.007 176.600 -0.093 0.000 1.051 68 K CA -0.612 55.606 56.287 -0.115 0.000 0.923 68 K CB 0.802 33.308 32.500 0.009 0.000 1.046 68 K HN 0.192 nan 8.250 nan 0.000 0.474 69 V N 3.359 123.213 119.914 -0.100 0.000 2.823 69 V HA 0.563 4.683 4.120 0.001 0.000 0.312 69 V C -0.520 175.522 176.094 -0.087 0.000 1.072 69 V CA -1.082 61.151 62.300 -0.113 0.000 0.937 69 V CB 1.823 33.542 31.823 -0.173 0.000 1.013 69 V HN 0.893 nan 8.190 nan 0.000 0.430 70 R N 2.036 122.482 120.500 -0.090 0.000 2.668 70 R HA 0.631 4.971 4.340 0.001 0.000 0.272 70 R C -1.802 174.461 176.300 -0.060 0.000 1.019 70 R CA -0.721 55.361 56.100 -0.031 0.000 0.894 70 R CB 1.423 31.743 30.300 0.034 0.000 1.228 70 R HN 0.398 nan 8.270 nan 0.000 0.460 71 F N 2.174 122.128 119.950 0.007 0.000 2.429 71 F HA 0.222 4.749 4.527 0.001 0.000 0.348 71 F C 1.527 177.362 175.800 0.058 0.000 1.109 71 F CA -0.271 57.752 58.000 0.039 0.000 1.232 71 F CB 1.194 40.215 39.000 0.035 0.000 1.157 71 F HN 0.468 nan 8.300 nan 0.000 0.564 72 M N 0.439 120.195 119.600 0.260 0.000 2.615 72 M HA 0.080 4.560 4.480 0.001 0.000 0.262 72 M C 0.469 176.881 176.300 0.186 0.000 1.198 72 M CA 0.578 55.984 55.300 0.176 0.000 1.165 72 M CB -0.441 32.239 32.600 0.133 0.000 1.310 72 M HN 0.337 nan 8.290 nan 0.000 0.494 73 T N 2.741 117.461 114.554 0.278 0.000 2.817 73 T HA 0.213 4.563 4.350 0.001 0.000 0.293 73 T C 0.565 175.400 174.700 0.225 0.000 0.964 73 T CA -0.530 61.712 62.100 0.236 0.000 1.085 73 T CB 1.237 70.265 68.868 0.267 0.000 0.921 73 T HN -0.036 nan 8.240 nan 0.000 0.502 74 K N 2.540 122.955 120.400 0.027 0.000 2.469 74 K HA 0.319 4.640 4.320 0.001 0.000 0.274 74 K C -0.100 176.643 176.600 0.237 0.000 0.983 74 K CA 0.076 56.315 56.287 -0.080 0.000 0.974 74 K CB 0.485 32.485 32.500 -0.834 0.000 0.913 74 K HN 0.660 nan 8.250 nan 0.000 0.493 75 I N 1.468 122.255 120.570 0.361 0.000 2.787 75 I HA 0.113 4.283 4.170 0.001 0.000 0.294 75 I C -1.754 174.586 176.117 0.372 0.000 1.365 75 I CA -0.921 60.642 61.300 0.438 0.000 1.029 75 I CB 1.577 39.511 38.000 -0.111 0.000 1.313 75 I HN 0.507 nan 8.210 nan 0.000 0.431 76 Y N 7.747 128.175 120.300 0.212 0.000 2.594 76 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 76 Y C -0.850 175.199 175.900 0.248 0.000 1.010 76 Y CA 0.125 58.102 58.100 -0.205 0.000 1.270 76 Y CB -0.044 38.012 38.460 -0.673 0.000 1.125 76 Y HN 0.474 nan 8.280 nan 0.000 0.513 77 H N 7.510 126.463 119.070 -0.195 0.000 3.087 77 H HA 0.245 4.802 4.556 0.002 0.000 0.348 77 H C -2.530 172.574 175.328 -0.373 0.000 1.092 77 H CA -2.004 53.882 56.048 -0.270 0.000 1.285 77 H CB 2.937 32.487 29.762 -0.353 0.000 1.875 77 H HN 0.315 nan 8.280 nan 0.000 0.512 78 P HA -0.090 nan 4.420 nan 0.000 0.224 78 P C -0.108 177.135 177.300 -0.094 0.000 1.142 78 P CA 1.099 63.984 63.100 -0.359 0.000 0.778 78 P CB 0.208 31.595 31.700 -0.522 0.000 0.764 79 N N -0.951 117.904 118.700 0.259 0.000 2.235 79 N HA 0.196 4.936 4.740 0.001 0.000 0.231 79 N C -0.793 174.730 175.510 0.022 0.000 1.177 79 N CA -0.306 52.818 53.050 0.123 0.000 0.874 79 N CB 0.973 39.561 38.487 0.168 0.000 1.097 79 N HN -0.076 nan 8.380 nan 0.000 0.518 80 V N 1.009 120.922 119.914 -0.001 0.000 2.760 80 V HA 0.220 4.340 4.120 0.001 0.000 0.309 80 V C -0.591 175.489 176.094 -0.023 0.000 1.077 80 V CA -1.077 61.198 62.300 -0.041 0.000 0.910 80 V CB 1.965 33.661 31.823 -0.212 0.000 1.008 80 V HN 0.139 nan 8.190 nan 0.000 0.424 81 D N 2.983 123.392 120.400 0.015 0.000 2.511 81 D HA 0.306 4.946 4.640 0.001 0.000 0.276 81 D C 0.813 177.145 176.300 0.053 0.000 1.220 81 D CA -0.606 53.408 54.000 0.025 0.000 1.077 81 D CB 0.949 41.766 40.800 0.029 0.000 1.126 81 D HN 0.324 nan 8.370 nan 0.000 0.583 82 K N -1.075 119.367 120.400 0.070 0.000 2.147 82 K HA 0.044 4.364 4.320 0.001 0.000 0.205 82 K C 1.848 178.492 176.600 0.073 0.000 1.049 82 K CA 0.800 57.143 56.287 0.094 0.000 0.936 82 K CB -0.275 32.281 32.500 0.093 0.000 0.722 82 K HN 0.332 nan 8.250 nan 0.000 0.446 83 L N -0.503 120.757 121.223 0.062 0.000 2.552 83 L HA 0.031 4.372 4.340 0.001 0.000 0.227 83 L C 1.235 178.153 176.870 0.080 0.000 1.146 83 L CA 0.580 55.455 54.840 0.058 0.000 0.858 83 L CB -0.069 42.017 42.059 0.046 0.000 0.969 83 L HN 0.474 nan 8.230 nan 0.000 0.451 84 G N -0.487 108.373 108.800 0.100 0.000 2.175 84 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 84 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 84 G C 0.340 175.351 174.900 0.184 0.000 0.982 84 G CA -0.494 44.707 45.100 0.169 0.000 0.641 84 G HN 0.148 nan 8.290 nan 0.000 0.527 85 R N 0.080 120.644 120.500 0.106 0.000 2.491 85 R HA 0.455 4.796 4.340 0.001 0.000 0.283 85 R C 0.514 176.865 176.300 0.085 0.000 1.072 85 R CA -0.152 55.995 56.100 0.078 0.000 1.048 85 R CB 0.403 30.729 30.300 0.043 0.000 0.983 85 R HN 0.372 nan 8.270 nan 0.000 0.450 86 I N 1.926 122.536 120.570 0.066 0.000 2.331 86 I HA 0.101 4.272 4.170 0.001 0.000 0.292 86 I C 0.448 176.572 176.117 0.013 0.000 0.998 86 I CA -0.421 60.910 61.300 0.051 0.000 1.267 86 I CB 1.394 39.408 38.000 0.024 0.000 1.386 86 I HN 0.461 nan 8.210 nan 0.000 0.476 87 C N 8.732 128.037 119.300 0.009 0.000 2.168 87 C HA 0.683 5.143 4.460 0.001 0.000 0.333 87 C C -0.604 174.386 174.990 0.001 0.000 1.106 87 C CA -0.374 58.646 59.018 0.003 0.000 1.574 87 C CB -0.947 26.794 27.740 0.002 0.000 2.055 87 C HN 0.663 nan 8.230 nan 0.000 0.473 88 L N 6.936 128.159 121.223 0.001 0.000 2.422 88 L HA 0.512 4.853 4.340 0.001 0.000 0.264 88 L C 1.059 177.941 176.870 0.020 0.000 0.984 88 L CA 0.143 54.986 54.840 0.006 0.000 0.819 88 L CB 1.668 43.726 42.059 -0.001 0.000 1.330 88 L HN 0.795 nan 8.230 nan 0.000 0.410 89 D N 3.949 124.364 120.400 0.025 0.000 2.108 89 D HA -0.276 4.365 4.640 0.001 0.000 0.190 89 D C 1.674 178.017 176.300 0.073 0.000 0.995 89 D CA 2.437 56.459 54.000 0.037 0.000 0.834 89 D CB -0.620 40.196 40.800 0.027 0.000 0.967 89 D HN 0.720 nan 8.370 nan 0.000 0.446 90 I N -2.066 118.558 120.570 0.090 0.000 2.953 90 I HA -0.109 4.062 4.170 0.001 0.000 0.271 90 I C 1.857 178.143 176.117 0.282 0.000 1.286 90 I CA 0.955 62.361 61.300 0.177 0.000 1.449 90 I CB -0.376 37.723 38.000 0.165 0.000 1.086 90 I HN -0.042 nan 8.210 nan 0.000 0.483 91 L N -0.227 121.075 121.223 0.131 0.000 2.616 91 L HA 0.238 4.578 4.340 0.001 0.000 0.229 91 L C 2.014 178.885 176.870 0.002 0.000 1.110 91 L CA 0.116 54.973 54.840 0.028 0.000 0.884 91 L CB -0.110 41.925 42.059 -0.039 0.000 1.115 91 L HN 0.190 nan 8.230 nan 0.000 0.481 92 K N -0.038 120.395 120.400 0.055 0.000 3.956 92 K HA 0.133 4.454 4.320 0.001 0.000 0.194 92 K C 0.778 177.423 176.600 0.075 0.000 1.153 92 K CA -0.046 56.264 56.287 0.038 0.000 1.676 92 K CB 0.172 32.688 32.500 0.026 0.000 2.322 92 K HN -0.049 nan 8.250 nan 0.000 0.493 93 D N 1.122 121.563 120.400 0.068 0.000 2.240 93 D HA -0.020 4.620 4.640 0.001 0.000 0.206 93 D C 1.010 177.362 176.300 0.086 0.000 0.963 93 D CA 0.807 54.848 54.000 0.068 0.000 0.863 93 D CB 0.231 41.055 40.800 0.039 0.000 0.973 93 D HN 0.114 nan 8.370 nan 0.000 0.501 94 K N 0.537 120.988 120.400 0.084 0.000 2.591 94 K HA -0.007 4.313 4.320 0.001 0.000 0.197 94 K C 0.591 177.251 176.600 0.099 0.000 1.026 94 K CA -0.227 56.099 56.287 0.065 0.000 1.127 94 K CB 0.231 32.755 32.500 0.040 0.000 0.871 94 K HN 0.246 nan 8.250 nan 0.000 0.507 95 W N 1.237 122.520 121.300 -0.028 0.000 2.215 95 W HA 0.219 4.879 4.660 0.000 0.000 0.342 95 W C -0.442 176.052 176.519 -0.042 0.000 1.237 95 W CA 0.042 57.367 57.345 -0.033 0.000 1.283 95 W CB 1.329 30.772 29.460 -0.029 0.000 1.131 95 W HN -0.126 nan 8.180 nan 0.000 0.606 96 S N 4.582 119.566 115.700 -1.193 0.000 2.536 96 S HA 0.355 4.826 4.470 0.001 0.000 0.271 96 S C -1.856 172.084 174.600 -1.099 0.000 1.134 96 S CA -1.308 56.397 58.200 -0.825 0.000 0.897 96 S CB 2.236 65.136 63.200 -0.500 0.000 1.094 96 S HN 0.374 nan 8.310 nan 0.000 0.473 97 P HA 0.034 nan 4.420 nan 0.000 0.234 97 P C 0.936 178.028 177.300 -0.347 0.000 1.162 97 P CA 0.903 63.827 63.100 -0.294 0.000 0.759 97 P CB -0.113 31.497 31.700 -0.149 0.000 0.813 98 A N -0.641 121.925 122.820 -0.424 0.000 2.095 98 A HA 0.146 4.466 4.320 0.001 0.000 0.212 98 A C 1.415 178.786 177.584 -0.356 0.000 1.162 98 A CA 0.063 51.911 52.037 -0.314 0.000 0.753 98 A CB -0.535 18.314 19.000 -0.251 0.000 0.840 98 A HN 0.121 nan 8.150 nan 0.000 0.468 99 L N -0.017 120.827 121.223 -0.632 0.000 2.472 99 L HA 0.260 4.601 4.340 0.001 0.000 0.260 99 L C 0.439 177.170 176.870 -0.231 0.000 1.209 99 L CA -0.050 54.459 54.840 -0.552 0.000 0.817 99 L CB 0.413 41.907 42.059 -0.942 0.000 1.106 99 L HN 0.426 nan 8.230 nan 0.000 0.479 100 Q N -0.154 119.658 119.800 0.021 0.000 2.892 100 Q HA 0.385 4.726 4.340 0.001 0.000 0.307 100 Q C 0.881 177.012 176.000 0.218 0.000 1.039 100 Q CA -0.883 55.034 55.803 0.190 0.000 0.792 100 Q CB 2.206 30.989 28.738 0.075 0.000 1.504 100 Q HN 0.474 nan 8.270 nan 0.000 0.487 101 I N 0.362 120.994 120.570 0.104 0.000 2.252 101 I HA -0.248 3.923 4.170 0.001 0.000 0.245 101 I C 2.486 178.570 176.117 -0.053 0.000 1.102 101 I CA 1.236 62.495 61.300 -0.068 0.000 1.385 101 I CB -0.227 37.605 38.000 -0.280 0.000 1.064 101 I HN 0.577 nan 8.210 nan 0.000 0.414 102 R N 0.748 121.232 120.500 -0.027 0.000 2.105 102 R HA -0.165 4.176 4.340 0.001 0.000 0.239 102 R C 2.155 178.452 176.300 -0.005 0.000 1.135 102 R CA 2.049 58.137 56.100 -0.020 0.000 0.967 102 R CB -0.265 30.030 30.300 -0.007 0.000 0.861 102 R HN 0.302 nan 8.270 nan 0.000 0.442 103 T N 0.178 114.744 114.554 0.019 0.000 2.746 103 T HA -0.092 4.259 4.350 0.001 0.000 0.267 103 T C 1.857 176.580 174.700 0.038 0.000 1.039 103 T CA 1.427 63.541 62.100 0.024 0.000 1.142 103 T CB -0.155 68.728 68.868 0.024 0.000 0.866 103 T HN 0.047 nan 8.240 nan 0.000 0.444 104 V N 1.474 121.424 119.914 0.060 0.000 2.307 104 V HA -0.084 4.037 4.120 0.001 0.000 0.245 104 V C 2.509 178.581 176.094 -0.038 0.000 1.045 104 V CA 1.070 63.385 62.300 0.026 0.000 1.024 104 V CB -0.725 31.097 31.823 -0.001 0.000 0.651 104 V HN 0.293 nan 8.190 nan 0.000 0.449 105 L N -0.506 120.682 121.223 -0.057 0.000 2.013 105 L HA -0.187 4.153 4.340 0.001 0.000 0.212 105 L C 2.316 179.158 176.870 -0.046 0.000 1.073 105 L CA 1.859 56.658 54.840 -0.069 0.000 0.753 105 L CB -1.355 40.667 42.059 -0.060 0.000 0.890 105 L HN 0.265 nan 8.230 nan 0.000 0.432 106 L N -1.591 119.616 121.223 -0.026 0.000 2.046 106 L HA -0.204 4.137 4.340 0.001 0.000 0.208 106 L C 2.732 179.590 176.870 -0.019 0.000 1.077 106 L CA 1.294 56.125 54.840 -0.016 0.000 0.747 106 L CB -0.537 41.517 42.059 -0.008 0.000 0.896 106 L HN 0.258 nan 8.230 nan 0.000 0.432 107 S N 0.170 115.859 115.700 -0.018 0.000 2.348 107 S HA -0.178 4.293 4.470 0.001 0.000 0.221 107 S C 2.013 176.590 174.600 -0.038 0.000 1.033 107 S CA 1.345 59.535 58.200 -0.018 0.000 1.010 107 S CB -0.249 62.949 63.200 -0.002 0.000 0.891 107 S HN 0.291 nan 8.310 nan 0.000 0.442 108 I N 1.365 121.897 120.570 -0.063 0.000 2.208 108 I HA -0.250 3.921 4.170 0.001 0.000 0.245 108 I C 2.835 178.897 176.117 -0.092 0.000 1.097 108 I CA 1.844 63.086 61.300 -0.098 0.000 1.363 108 I CB -0.469 37.435 38.000 -0.159 0.000 1.051 108 I HN 0.512 nan 8.210 nan 0.000 0.413 109 Q N 1.025 120.784 119.800 -0.068 0.000 2.124 109 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 109 Q C 2.275 178.258 176.000 -0.028 0.000 0.977 109 Q CA 1.757 57.532 55.803 -0.046 0.000 0.850 109 Q CB -0.047 28.681 28.738 -0.018 0.000 0.901 109 Q HN 0.552 nan 8.270 nan 0.000 0.429 110 A N 0.610 123.418 122.820 -0.019 0.000 1.969 110 A HA -0.126 4.195 4.320 0.001 0.000 0.218 110 A C 1.935 179.520 177.584 0.001 0.000 1.169 110 A CA 0.841 52.878 52.037 -0.000 0.000 0.635 110 A CB -0.532 18.467 19.000 -0.000 0.000 0.810 110 A HN 0.452 nan 8.150 nan 0.000 0.445 111 L N -0.387 120.822 121.223 -0.023 0.000 2.265 111 L HA -0.080 4.260 4.340 0.001 0.000 0.215 111 L C 2.130 179.012 176.870 0.020 0.000 1.117 111 L CA 1.144 55.980 54.840 -0.007 0.000 0.782 111 L CB -0.155 41.862 42.059 -0.069 0.000 0.914 111 L HN 0.408 nan 8.230 nan 0.000 0.441 112 L N -2.480 118.702 121.223 -0.069 0.000 2.145 112 L HA -0.049 4.292 4.340 0.001 0.000 0.201 112 L C 2.362 179.325 176.870 0.155 0.000 1.075 112 L CA 0.815 55.600 54.840 -0.091 0.000 0.773 112 L CB -0.648 41.249 42.059 -0.270 0.000 0.936 112 L HN 0.073 nan 8.230 nan 0.000 0.451 113 S N -0.000 115.762 115.700 0.104 0.000 2.440 113 S HA 0.024 4.494 4.470 0.001 0.000 0.238 113 S C 0.846 175.516 174.600 0.117 0.000 1.010 113 S CA 0.986 59.261 58.200 0.124 0.000 0.972 113 S CB -0.176 63.071 63.200 0.079 0.000 0.774 113 S HN 0.455 nan 8.310 nan 0.000 0.501 114 A N 1.152 124.026 122.820 0.090 0.000 2.562 114 A HA 0.548 4.869 4.320 0.001 0.000 0.297 114 A C -3.218 174.363 177.584 -0.006 0.000 1.100 114 A CA -1.277 50.791 52.037 0.051 0.000 0.914 114 A CB 0.508 19.530 19.000 0.038 0.000 1.490 114 A HN 0.000 nan 8.150 nan 0.000 0.391 115 P HA 0.081 nan 4.420 nan 0.000 0.265 115 P C -0.459 176.697 177.300 -0.240 0.000 1.187 115 P CA 0.208 63.112 63.100 -0.326 0.000 0.766 115 P CB 0.469 31.590 31.700 -0.964 0.000 0.820 116 N N 3.504 122.094 118.700 -0.184 0.000 2.936 116 N HA 0.164 4.905 4.740 0.001 0.000 0.243 116 N C -2.289 173.136 175.510 -0.141 0.000 1.149 116 N CA -1.319 51.662 53.050 -0.116 0.000 0.914 116 N CB 0.769 39.226 38.487 -0.051 0.000 1.179 116 N HN 0.190 nan 8.380 nan 0.000 0.502 117 P HA 0.020 nan 4.420 nan 0.000 0.297 117 P C -1.008 176.250 177.300 -0.069 0.000 1.544 117 P CA 0.992 64.009 63.100 -0.138 0.000 0.798 117 P CB -0.070 31.573 31.700 -0.095 0.000 1.757 118 D N 0.618 120.983 120.400 -0.058 0.000 2.819 118 D HA -0.010 4.630 4.640 0.001 0.000 0.116 118 D C -0.750 175.536 176.300 -0.023 0.000 0.919 118 D CA -0.021 53.959 54.000 -0.033 0.000 1.623 118 D CB 0.065 40.852 40.800 -0.022 0.000 2.576 118 D HN 0.221 nan 8.370 nan 0.000 0.827 119 D N 0.506 120.895 120.400 -0.018 0.000 2.817 119 D HA 0.101 4.741 4.640 0.001 0.000 0.316 119 D C -2.247 174.051 176.300 -0.003 0.000 1.565 119 D CA -0.214 53.780 54.000 -0.009 0.000 0.901 119 D CB 0.143 40.938 40.800 -0.009 0.000 1.520 119 D HN 0.183 nan 8.370 nan 0.000 0.404 120 P HA 0.498 nan 4.420 nan 0.000 0.338 120 P C -0.471 176.821 177.300 -0.015 0.000 1.417 120 P CA -0.198 62.897 63.100 -0.008 0.000 0.868 120 P CB 0.400 32.098 31.700 -0.004 0.000 2.131 121 L N -5.257 115.956 121.223 -0.016 0.000 2.582 121 L HA 0.719 5.060 4.340 0.001 0.000 0.257 121 L C -0.983 175.874 176.870 -0.022 0.000 0.974 121 L CA -1.945 52.879 54.840 -0.026 0.000 0.851 121 L CB 0.253 42.287 42.059 -0.041 0.000 1.424 121 L HN 0.221 nan 8.230 nan 0.000 0.412 122 A N 1.726 124.529 122.820 -0.028 0.000 2.489 122 A HA 0.370 4.690 4.320 0.001 0.000 0.289 122 A C 0.916 178.482 177.584 -0.030 0.000 1.216 122 A CA 0.156 52.179 52.037 -0.024 0.000 0.883 122 A CB -1.290 17.692 19.000 -0.029 0.000 1.110 122 A HN 0.929 nan 8.150 nan 0.000 0.523 123 N N 1.891 120.582 118.700 -0.015 0.000 1.408 123 N HA -0.342 4.398 4.740 0.001 0.000 0.122 123 N C 1.409 176.909 175.510 -0.016 0.000 0.474 123 N CA 2.223 55.267 53.050 -0.010 0.000 0.807 123 N CB -0.535 37.952 38.487 0.000 0.000 0.807 123 N HN 0.882 nan 8.380 nan 0.000 1.338 124 D N -0.102 120.291 120.400 -0.012 0.000 2.133 124 D HA -0.220 4.421 4.640 0.001 0.000 0.456 124 D C 1.896 178.174 176.300 -0.038 0.000 1.394 124 D CA 2.391 56.383 54.000 -0.014 0.000 1.368 124 D CB -0.809 39.985 40.800 -0.009 0.000 2.045 124 D HN 0.099 nan 8.370 nan 0.000 0.641 125 V N 1.086 120.935 119.914 -0.109 0.000 2.285 125 V HA -0.376 3.744 4.120 0.001 0.000 0.260 125 V C 2.697 178.780 176.094 -0.019 0.000 1.089 125 V CA 3.369 65.576 62.300 -0.155 0.000 1.082 125 V CB -1.528 30.056 31.823 -0.398 0.000 0.681 125 V HN 0.598 nan 8.190 nan 0.000 0.452 126 A N -0.732 122.056 122.820 -0.054 0.000 1.909 126 A HA -0.402 3.918 4.320 0.001 0.000 0.221 126 A C 2.337 179.938 177.584 0.029 0.000 1.223 126 A CA 2.770 54.784 52.037 -0.038 0.000 0.658 126 A CB -0.630 18.344 19.000 -0.043 0.000 0.831 126 A HN 0.708 nan 8.150 nan 0.000 0.462 127 E N -1.209 119.008 120.200 0.028 0.000 2.122 127 E HA -0.163 4.188 4.350 0.001 0.000 0.190 127 E C 2.088 178.724 176.600 0.059 0.000 0.977 127 E CA 0.756 57.180 56.400 0.040 0.000 0.820 127 E CB -0.099 29.613 29.700 0.021 0.000 0.770 127 E HN 0.666 nan 8.360 nan 0.000 0.462 128 Q N 0.019 119.853 119.800 0.058 0.000 2.234 128 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 128 Q C 1.822 177.848 176.000 0.043 0.000 0.980 128 Q CA 0.872 56.700 55.803 0.042 0.000 0.869 128 Q CB -0.633 28.132 28.738 0.045 0.000 0.912 128 Q HN 0.526 nan 8.270 nan 0.000 0.436 129 W N 1.963 123.221 121.300 -0.070 0.000 2.678 129 W HA 0.000 4.659 4.660 -0.002 0.000 0.256 129 W C 1.142 177.628 176.519 -0.054 0.000 1.280 129 W CA 0.713 58.016 57.345 -0.071 0.000 1.345 129 W CB 0.329 29.715 29.460 -0.123 0.000 1.118 129 W HN 0.228 nan 8.180 nan 0.000 0.629 130 K N -0.826 119.670 120.400 0.161 0.000 2.078 130 K HA -0.081 4.239 4.320 0.001 0.000 0.203 130 K C 2.220 178.844 176.600 0.040 0.000 1.043 130 K CA 1.952 58.296 56.287 0.095 0.000 0.960 130 K CB -0.718 31.820 32.500 0.063 0.000 0.761 130 K HN -0.029 nan 8.250 nan 0.000 0.448 131 T N 0.197 114.762 114.554 0.018 0.000 2.623 131 T HA -0.091 4.259 4.350 0.001 0.000 0.254 131 T C 1.021 175.702 174.700 -0.032 0.000 1.075 131 T CA 0.822 62.920 62.100 -0.005 0.000 1.177 131 T CB -0.664 68.201 68.868 -0.005 0.000 0.869 131 T HN 0.112 nan 8.240 nan 0.000 0.403 132 N N 1.952 120.618 118.700 -0.056 0.000 3.331 132 N HA 0.200 4.940 4.740 0.001 0.000 0.303 132 N C 0.870 176.271 175.510 -0.180 0.000 1.326 132 N CA -0.159 52.834 53.050 -0.095 0.000 1.207 132 N CB 0.548 38.984 38.487 -0.085 0.000 1.477 132 N HN 0.588 nan 8.380 nan 0.000 0.541 133 E N 1.474 121.566 120.200 -0.180 0.000 2.219 133 E HA -0.243 4.108 4.350 0.001 0.000 0.198 133 E C 1.827 178.206 176.600 -0.368 0.000 0.998 133 E CA 1.009 57.216 56.400 -0.322 0.000 0.818 133 E CB 0.145 29.763 29.700 -0.137 0.000 0.741 133 E HN 0.604 nan 8.360 nan 0.000 0.477 134 A N 0.708 123.392 122.820 -0.226 0.000 1.897 134 A HA -0.227 4.093 4.320 0.001 0.000 0.215 134 A C 2.105 179.545 177.584 -0.240 0.000 1.181 134 A CA 1.539 53.459 52.037 -0.196 0.000 0.620 134 A CB -0.543 18.384 19.000 -0.123 0.000 0.821 134 A HN 0.392 nan 8.150 nan 0.000 0.443 135 Q N -0.387 119.278 119.800 -0.225 0.000 2.046 135 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 135 Q C 2.139 177.952 176.000 -0.311 0.000 0.975 135 Q CA 1.701 57.376 55.803 -0.215 0.000 0.836 135 Q CB -0.392 28.256 28.738 -0.149 0.000 0.896 135 Q HN 0.555 nan 8.270 nan 0.000 0.428 136 A N 0.835 123.396 122.820 -0.431 0.000 1.908 136 A HA -0.190 4.131 4.320 0.001 0.000 0.218 136 A C 2.016 179.111 177.584 -0.816 0.000 1.181 136 A CA 1.584 53.262 52.037 -0.599 0.000 0.627 136 A CB -0.752 17.616 19.000 -1.054 0.000 0.818 136 A HN 0.523 nan 8.150 nan 0.000 0.445 137 I N -0.890 119.186 120.570 -0.823 0.000 2.252 137 I HA -0.231 3.940 4.170 0.001 0.000 0.245 137 I C 2.578 178.504 176.117 -0.318 0.000 1.102 137 I CA 1.675 62.656 61.300 -0.532 0.000 1.385 137 I CB -0.347 37.452 38.000 -0.334 0.000 1.064 137 I HN 0.488 nan 8.210 nan 0.000 0.414 138 E N 0.640 120.676 120.200 -0.275 0.000 2.106 138 E HA -0.190 4.160 4.350 0.001 0.000 0.192 138 E C 2.031 178.504 176.600 -0.211 0.000 0.984 138 E CA 1.691 57.977 56.400 -0.190 0.000 0.806 138 E CB 0.109 29.720 29.700 -0.149 0.000 0.750 138 E HN 0.442 nan 8.360 nan 0.000 0.458 139 T N 0.464 114.810 114.554 -0.347 0.000 2.788 139 T HA -0.098 4.253 4.350 0.001 0.000 0.268 139 T C 1.840 176.218 174.700 -0.538 0.000 1.044 139 T CA 1.141 62.917 62.100 -0.539 0.000 1.139 139 T CB -0.155 68.084 68.868 -1.048 0.000 0.867 139 T HN 0.266 nan 8.240 nan 0.000 0.454 140 A N 1.966 124.579 122.820 -0.345 0.000 1.929 140 A HA -0.051 4.269 4.320 0.001 0.000 0.216 140 A C 2.385 179.976 177.584 0.012 0.000 1.176 140 A CA 0.953 52.966 52.037 -0.040 0.000 0.628 140 A CB -0.370 18.663 19.000 0.056 0.000 0.816 140 A HN 0.445 nan 8.150 nan 0.000 0.444 141 R N -0.185 120.274 120.500 -0.069 0.000 2.075 141 R HA -0.014 4.326 4.340 0.001 0.000 0.232 141 R C 2.453 178.809 176.300 0.092 0.000 1.126 141 R CA 1.154 57.253 56.100 -0.002 0.000 0.963 141 R CB -0.529 29.745 30.300 -0.042 0.000 0.858 141 R HN 0.459 nan 8.270 nan 0.000 0.435 142 A N 0.965 123.836 122.820 0.085 0.000 1.877 142 A HA -0.169 4.152 4.320 0.001 0.000 0.216 142 A C 1.623 179.378 177.584 0.286 0.000 1.186 142 A CA 1.131 53.253 52.037 0.141 0.000 0.620 142 A CB -0.785 18.289 19.000 0.124 0.000 0.822 142 A HN 0.390 nan 8.150 nan 0.000 0.443 143 W N 0.447 121.800 121.300 0.089 0.000 2.374 143 W HA -0.039 4.623 4.660 0.003 0.000 0.288 143 W C 2.574 179.284 176.519 0.319 0.000 1.218 143 W CA 1.606 59.116 57.345 0.275 0.000 1.245 143 W CB -1.185 28.501 29.460 0.376 0.000 1.126 143 W HN 0.276 nan 8.180 nan 0.000 0.545 144 T N -0.144 114.716 114.554 0.511 0.000 2.777 144 T HA -0.143 4.207 4.350 0.001 0.000 0.266 144 T C 1.889 176.705 174.700 0.194 0.000 1.040 144 T CA 1.280 63.630 62.100 0.417 0.000 1.141 144 T CB -0.132 68.994 68.868 0.430 0.000 0.868 144 T HN 0.106 nan 8.240 nan 0.000 0.444 145 R N 0.410 120.990 120.500 0.135 0.000 2.090 145 R HA 0.144 4.485 4.340 0.001 0.000 0.228 145 R C 2.419 178.694 176.300 -0.041 0.000 1.110 145 R CA 0.713 56.837 56.100 0.039 0.000 0.973 145 R CB -0.471 29.843 30.300 0.024 0.000 0.869 145 R HN 0.349 nan 8.270 nan 0.000 0.440 146 L N -0.520 120.646 121.223 -0.094 0.000 2.131 146 L HA -0.118 4.222 4.340 0.001 0.000 0.206 146 L C 1.230 177.784 176.870 -0.527 0.000 1.087 146 L CA 1.442 56.060 54.840 -0.370 0.000 0.767 146 L CB 0.064 41.763 42.059 -0.600 0.000 0.917 146 L HN 0.181 nan 8.230 nan 0.000 0.441 147 Y N -2.017 118.271 120.300 -0.020 0.000 2.444 147 Y HA 0.318 4.868 4.550 0.000 0.000 0.252 147 Y C 1.296 177.148 175.900 -0.079 0.000 1.091 147 Y CA 0.242 58.319 58.100 -0.038 0.000 1.276 147 Y CB 0.415 38.874 38.460 -0.001 0.000 1.170 147 Y HN 0.022 nan 8.280 nan 0.000 0.517 148 A N -0.447 122.372 122.820 -0.001 0.000 2.705 148 A HA 0.440 4.761 4.320 0.001 0.000 0.294 148 A C 0.576 178.077 177.584 -0.138 0.000 1.039 148 A CA -0.130 51.783 52.037 -0.207 0.000 1.005 148 A CB -0.166 18.401 19.000 -0.722 0.000 1.192 148 A HN 0.178 nan 8.150 nan 0.000 0.513 149 M N 0.306 119.868 119.600 -0.063 0.000 2.340 149 M HA 0.146 4.627 4.480 0.001 0.000 0.345 149 M C 0.180 176.462 176.300 -0.031 0.000 1.008 149 M CA 0.226 55.504 55.300 -0.036 0.000 0.987 149 M CB 0.065 32.654 32.600 -0.019 0.000 1.598 149 M HN 0.594 nan 8.290 nan 0.000 0.569 150 N N 1.017 119.697 118.700 -0.035 0.000 2.351 150 N HA 0.014 4.754 4.740 0.001 0.000 0.254 150 N C -0.213 175.286 175.510 -0.018 0.000 1.241 150 N CA -0.134 52.901 53.050 -0.026 0.000 0.883 150 N CB -0.642 37.827 38.487 -0.030 0.000 1.202 150 N HN 0.332 nan 8.380 nan 0.000 0.512 151 N N 1.191 119.878 118.700 -0.021 0.000 2.828 151 N HA -0.244 4.496 4.740 0.001 0.000 0.277 151 N C 0.022 175.529 175.510 -0.005 0.000 0.971 151 N CA 0.442 53.484 53.050 -0.014 0.000 0.861 151 N CB -1.417 37.067 38.487 -0.004 0.000 0.925 151 N HN 0.485 nan 8.380 nan 0.000 0.585 152 I N 0.000 120.569 120.570 -0.002 0.000 2.984 152 I HA 0.000 4.171 4.170 0.001 0.000 0.288 152 I CA 0.000 61.303 61.300 0.004 0.000 1.566 152 I CB 0.000 38.009 38.000 0.015 0.000 1.214 152 I HN 0.000 nan 8.210 nan 0.000 0.494