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 3ixq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNEDLKLKVA KEAVKLVKDG MVIGLGTGST AALFIRELGN RIREEELTVF DATA SEQUENCE GIPTSFEAKM LAMQYEIPLV TLDEYDVDIA FDGADEVEET TLFLIKGGGG DATA SEQUENCE CHTQEKIVDY NANEFVVLVD ESKLVKKLGE KFPIPVEVIP SAYRVVIRAL DATA SEQUENCE SEMGGEAVIR LGDRKRGPVI TDNGNMIIDV FMNIDDAIEL EKEINNIPGV DATA SEQUENCE VENGIFTKVD KVLVGTKKGV KTLKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.212 63.200 0.019 0.000 0.593 3 N N 0.617 119.322 118.700 0.008 0.000 2.725 3 N HA -0.189 4.549 4.740 -0.002 0.000 0.249 3 N C 0.694 176.207 175.510 0.005 0.000 1.103 3 N CA 1.061 54.113 53.050 0.005 0.000 0.707 3 N CB -0.894 37.593 38.487 0.001 0.000 1.043 3 N HN 0.659 nan 8.380 nan 0.000 0.553 4 E N 0.459 120.663 120.200 0.007 0.000 2.077 4 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 4 E C 1.301 177.904 176.600 0.005 0.000 0.989 4 E CA 1.307 57.712 56.400 0.008 0.000 0.800 4 E CB 0.014 29.720 29.700 0.010 0.000 0.746 4 E HN 0.429 nan 8.360 nan 0.000 0.452 5 D N -0.107 120.295 120.400 0.003 0.000 2.178 5 D HA -0.098 4.540 4.640 -0.002 0.000 0.202 5 D C 1.964 178.264 176.300 0.000 0.000 0.974 5 D CA 0.653 54.653 54.000 0.001 0.000 0.841 5 D CB -0.014 40.786 40.800 0.000 0.000 0.953 5 D HN 0.213 nan 8.370 nan 0.000 0.478 6 L N 0.695 121.919 121.223 0.000 0.000 2.056 6 L HA -0.140 4.198 4.340 -0.002 0.000 0.207 6 L C 2.383 179.254 176.870 0.001 0.000 1.078 6 L CA 1.082 55.922 54.840 -0.001 0.000 0.749 6 L CB -0.320 41.737 42.059 -0.003 0.000 0.901 6 L HN -0.055 nan 8.230 nan 0.000 0.433 7 K N -0.046 120.356 120.400 0.003 0.000 2.057 7 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 7 K C 2.026 178.632 176.600 0.011 0.000 1.049 7 K CA 1.110 57.402 56.287 0.008 0.000 0.931 7 K CB -0.265 32.242 32.500 0.011 0.000 0.714 7 K HN 0.061 nan 8.250 nan 0.000 0.440 8 L N 2.424 123.649 121.223 0.005 0.000 2.046 8 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 8 L C 2.183 179.052 176.870 -0.001 0.000 1.077 8 L CA 1.787 56.626 54.840 -0.002 0.000 0.747 8 L CB -0.397 41.657 42.059 -0.008 0.000 0.896 8 L HN 0.122 nan 8.230 nan 0.000 0.432 9 K N -0.747 119.653 120.400 0.000 0.000 2.097 9 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 9 K C 1.723 178.328 176.600 0.008 0.000 1.050 9 K CA 1.883 58.170 56.287 0.001 0.000 0.938 9 K CB -1.070 31.430 32.500 -0.001 0.000 0.718 9 K HN 0.369 nan 8.250 nan 0.000 0.442 10 V N -0.675 119.247 119.914 0.013 0.000 2.379 10 V HA -0.050 4.069 4.120 -0.002 0.000 0.245 10 V C 2.650 178.771 176.094 0.046 0.000 1.044 10 V CA 1.339 63.653 62.300 0.023 0.000 1.036 10 V CB -1.086 30.747 31.823 0.016 0.000 0.664 10 V HN 0.337 nan 8.190 nan 0.000 0.453 11 A N 0.618 123.470 122.820 0.053 0.000 1.908 11 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 11 A C 2.356 179.977 177.584 0.061 0.000 1.181 11 A CA 2.297 54.394 52.037 0.100 0.000 0.627 11 A CB -0.613 18.427 19.000 0.067 0.000 0.818 11 A HN 0.605 nan 8.150 nan 0.000 0.445 12 K N -1.007 119.399 120.400 0.009 0.000 2.097 12 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 12 K C 2.106 178.708 176.600 0.003 0.000 1.050 12 K CA 1.485 57.762 56.287 -0.017 0.000 0.938 12 K CB -0.050 32.436 32.500 -0.024 0.000 0.718 12 K HN 0.499 nan 8.250 nan 0.000 0.442 13 E N 0.918 121.132 120.200 0.023 0.000 2.072 13 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 13 E C 1.723 178.362 176.600 0.064 0.000 0.982 13 E CA 1.175 57.595 56.400 0.034 0.000 0.803 13 E CB -0.071 29.646 29.700 0.029 0.000 0.755 13 E HN 0.257 nan 8.360 nan 0.000 0.453 14 A N 0.279 123.153 122.820 0.089 0.000 1.908 14 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 14 A C 2.477 180.131 177.584 0.117 0.000 1.181 14 A CA 1.602 53.715 52.037 0.127 0.000 0.627 14 A CB -1.012 18.019 19.000 0.052 0.000 0.818 14 A HN 0.252 nan 8.150 nan 0.000 0.445 15 V N 0.191 120.167 119.914 0.103 0.000 2.594 15 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 15 V C 2.185 178.285 176.094 0.011 0.000 1.069 15 V CA 2.384 64.682 62.300 -0.003 0.000 1.082 15 V CB -0.624 31.079 31.823 -0.199 0.000 0.680 15 V HN 0.621 nan 8.190 nan 0.000 0.469 16 K N -0.341 120.080 120.400 0.035 0.000 2.280 16 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 16 K C 1.805 178.452 176.600 0.078 0.000 1.047 16 K CA 1.195 57.506 56.287 0.040 0.000 0.942 16 K CB -0.183 32.337 32.500 0.034 0.000 0.739 16 K HN 0.448 nan 8.250 nan 0.000 0.457 17 L N 0.945 122.253 121.223 0.142 0.000 2.395 17 L HA -0.011 4.328 4.340 -0.002 0.000 0.218 17 L C 0.583 177.584 176.870 0.217 0.000 1.130 17 L CA 0.037 54.995 54.840 0.197 0.000 0.826 17 L CB -0.027 42.217 42.059 0.308 0.000 0.941 17 L HN -0.101 nan 8.230 nan 0.000 0.451 18 V N 1.203 121.237 119.914 0.199 0.000 2.555 18 V HA 0.058 4.177 4.120 -0.002 0.000 0.286 18 V C 0.275 176.424 176.094 0.091 0.000 1.044 18 V CA -0.014 62.390 62.300 0.175 0.000 1.026 18 V CB 0.949 32.847 31.823 0.126 0.000 0.981 18 V HN 0.204 nan 8.190 nan 0.000 0.480 19 K N 2.402 122.848 120.400 0.077 0.000 2.267 19 K HA 0.379 4.697 4.320 -0.002 0.000 0.246 19 K C -0.735 175.871 176.600 0.010 0.000 0.954 19 K CA -1.010 55.300 56.287 0.037 0.000 0.824 19 K CB 1.564 34.085 32.500 0.035 0.000 1.167 19 K HN 0.615 nan 8.250 nan 0.000 0.431 20 D N 0.248 120.644 120.400 -0.008 0.000 2.525 20 D HA 0.057 4.696 4.640 -0.002 0.000 0.235 20 D C 1.055 177.324 176.300 -0.051 0.000 1.137 20 D CA 2.134 56.114 54.000 -0.033 0.000 0.868 20 D CB 0.551 41.335 40.800 -0.028 0.000 1.180 20 D HN 0.729 nan 8.370 nan 0.000 0.465 21 G N 2.669 111.408 108.800 -0.102 0.000 2.175 21 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 21 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 21 G C 0.624 175.441 174.900 -0.139 0.000 0.982 21 G CA 0.337 45.353 45.100 -0.139 0.000 0.641 21 G HN 0.512 nan 8.290 nan 0.000 0.527 22 M N 0.555 120.103 119.600 -0.087 0.000 2.247 22 M HA 0.493 4.972 4.480 -0.002 0.000 0.326 22 M C 0.412 176.674 176.300 -0.063 0.000 1.134 22 M CA -0.263 55.018 55.300 -0.033 0.000 1.136 22 M CB 1.561 34.186 32.600 0.042 0.000 1.454 22 M HN -0.078 nan 8.290 nan 0.000 0.467 23 V N 4.137 124.051 119.914 -0.000 0.000 2.394 23 V HA 0.395 4.513 4.120 -0.002 0.000 0.282 23 V C -0.168 175.993 176.094 0.112 0.000 1.031 23 V CA -0.599 61.726 62.300 0.042 0.000 0.881 23 V CB 1.301 33.157 31.823 0.055 0.000 0.982 23 V HN 0.539 nan 8.190 nan 0.000 0.451 24 I N 3.878 124.543 120.570 0.158 0.000 2.433 24 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 24 I C 0.811 177.068 176.117 0.234 0.000 1.001 24 I CA -0.238 61.209 61.300 0.246 0.000 1.119 24 I CB 1.621 39.832 38.000 0.352 0.000 1.289 24 I HN 0.681 nan 8.210 nan 0.000 0.438 25 G N 6.833 115.766 108.800 0.221 0.000 2.364 25 G HA2 0.483 4.442 3.960 -0.002 0.000 0.267 25 G HA3 0.483 4.442 3.960 -0.002 0.000 0.267 25 G C -0.325 174.725 174.900 0.249 0.000 1.233 25 G CA -0.423 44.783 45.100 0.177 0.000 0.885 25 G HN 0.516 nan 8.290 nan 0.000 0.490 26 L N 3.652 125.001 121.223 0.210 0.000 2.264 26 L HA 0.400 4.739 4.340 -0.002 0.000 0.287 26 L C 1.255 178.229 176.870 0.173 0.000 1.039 26 L CA -0.832 54.152 54.840 0.241 0.000 0.829 26 L CB 1.052 43.235 42.059 0.207 0.000 1.211 26 L HN 0.623 nan 8.230 nan 0.000 0.427 27 G N 2.261 111.168 108.800 0.178 0.000 2.611 27 G HA2 0.427 4.386 3.960 -0.002 0.000 0.273 27 G HA3 0.427 4.386 3.960 -0.002 0.000 0.273 27 G C -0.286 174.681 174.900 0.112 0.000 1.305 27 G CA -0.122 45.052 45.100 0.125 0.000 1.010 27 G HN 0.457 nan 8.290 nan 0.000 0.509 28 T N -0.894 113.708 114.554 0.080 0.000 2.887 28 T HA 0.726 5.075 4.350 -0.002 0.000 0.288 28 T C 0.257 174.993 174.700 0.060 0.000 1.021 28 T CA 0.658 62.800 62.100 0.071 0.000 1.000 28 T CB 1.513 70.413 68.868 0.053 0.000 1.034 28 T HN 1.941 nan 8.240 nan 0.000 0.467 29 G N 1.174 110.013 108.800 0.065 0.000 2.479 29 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.686 29 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.686 29 G C 0.817 175.753 174.900 0.059 0.000 1.295 29 G CA 0.123 45.255 45.100 0.054 0.000 0.922 29 G HN 1.079 nan 8.290 nan 0.000 0.582 30 S N -1.209 114.520 115.700 0.048 0.000 2.370 30 S HA -0.151 4.317 4.470 -0.002 0.000 0.226 30 S C 2.237 176.867 174.600 0.050 0.000 1.033 30 S CA 2.776 61.005 58.200 0.048 0.000 1.011 30 S CB -0.720 62.502 63.200 0.037 0.000 0.852 30 S HN 1.281 nan 8.310 nan 0.000 0.457 31 T N 2.670 117.250 114.554 0.042 0.000 2.737 31 T HA 0.178 4.527 4.350 -0.002 0.000 0.265 31 T C 2.279 177.029 174.700 0.084 0.000 1.038 31 T CA 1.224 63.352 62.100 0.046 0.000 1.144 31 T CB -0.835 68.047 68.868 0.024 0.000 0.866 31 T HN 0.616 nan 8.240 nan 0.000 0.434 32 A N 1.639 124.514 122.820 0.091 0.000 1.933 32 A HA 0.138 4.457 4.320 -0.002 0.000 0.218 32 A C 2.662 180.355 177.584 0.181 0.000 1.175 32 A CA 1.828 53.955 52.037 0.150 0.000 0.628 32 A CB -1.147 17.929 19.000 0.126 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.444 33 A N -0.102 122.792 122.820 0.124 0.000 1.908 33 A HA -0.096 4.222 4.320 -0.002 0.000 0.218 33 A C 2.158 179.774 177.584 0.053 0.000 1.181 33 A CA 1.586 53.690 52.037 0.113 0.000 0.627 33 A CB -0.640 18.424 19.000 0.108 0.000 0.818 33 A HN 0.498 nan 8.150 nan 0.000 0.445 34 L N -2.107 119.140 121.223 0.041 0.000 2.046 34 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 34 L C 2.497 179.330 176.870 -0.062 0.000 1.077 34 L CA 1.673 56.500 54.840 -0.022 0.000 0.747 34 L CB -0.620 41.442 42.059 0.005 0.000 0.896 34 L HN 0.524 nan 8.230 nan 0.000 0.432 35 F N 0.987 120.873 119.950 -0.107 0.000 2.134 35 F HA -0.222 4.304 4.527 -0.003 0.000 0.299 35 F C 2.267 177.961 175.800 -0.177 0.000 1.097 35 F CA 1.475 59.382 58.000 -0.156 0.000 1.264 35 F CB -0.172 38.737 39.000 -0.151 0.000 1.001 35 F HN -0.116 nan 8.300 nan 0.000 0.479 36 I N 0.189 120.659 120.570 -0.167 0.000 2.226 36 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 36 I C 2.695 178.543 176.117 -0.447 0.000 1.100 36 I CA 1.607 62.772 61.300 -0.226 0.000 1.374 36 I CB -0.576 37.461 38.000 0.061 0.000 1.057 36 I HN 0.117 nan 8.210 nan 0.000 0.413 37 R N 0.971 121.104 120.500 -0.611 0.000 2.083 37 R HA -0.202 4.137 4.340 -0.002 0.000 0.237 37 R C 2.236 178.157 176.300 -0.631 0.000 1.137 37 R CA 1.601 57.071 56.100 -1.050 0.000 0.951 37 R CB -0.070 29.712 30.300 -0.863 0.000 0.851 37 R HN 0.276 nan 8.270 nan 0.000 0.434 38 E N 0.652 120.557 120.200 -0.492 0.000 2.077 38 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 38 E C 1.976 178.311 176.600 -0.441 0.000 0.989 38 E CA 0.880 57.037 56.400 -0.404 0.000 0.800 38 E CB -0.347 29.143 29.700 -0.350 0.000 0.746 38 E HN 0.262 nan 8.360 nan 0.000 0.452 39 L N 0.899 121.741 121.223 -0.635 0.000 2.017 39 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 39 L C 2.220 178.919 176.870 -0.285 0.000 1.073 39 L CA 2.305 56.827 54.840 -0.529 0.000 0.745 39 L CB -1.089 40.559 42.059 -0.685 0.000 0.894 39 L HN 0.137 nan 8.230 nan 0.000 0.432 40 G N -0.739 107.909 108.800 -0.254 0.000 2.440 40 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.218 40 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.218 40 G C 1.464 176.311 174.900 -0.089 0.000 1.154 40 G CA 0.872 45.911 45.100 -0.101 0.000 0.767 40 G HN 0.458 nan 8.290 nan 0.000 0.552 41 N N 0.300 118.909 118.700 -0.152 0.000 2.084 41 N HA -0.065 4.673 4.740 -0.002 0.000 0.190 41 N C 2.183 177.638 175.510 -0.093 0.000 1.030 41 N CA 0.754 53.740 53.050 -0.107 0.000 0.849 41 N CB -0.382 38.025 38.487 -0.132 0.000 1.012 41 N HN 0.305 nan 8.380 nan 0.000 0.423 42 R N 0.679 121.103 120.500 -0.126 0.000 2.092 42 R HA 0.060 4.399 4.340 -0.002 0.000 0.231 42 R C 2.222 178.482 176.300 -0.067 0.000 1.119 42 R CA 0.713 56.754 56.100 -0.098 0.000 0.970 42 R CB -0.179 30.047 30.300 -0.122 0.000 0.864 42 R HN 0.192 nan 8.270 nan 0.000 0.440 43 I N 0.170 120.701 120.570 -0.066 0.000 2.226 43 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 43 I C 2.786 178.893 176.117 -0.016 0.000 1.100 43 I CA 1.288 62.569 61.300 -0.032 0.000 1.374 43 I CB -0.330 37.661 38.000 -0.016 0.000 1.057 43 I HN 0.226 nan 8.210 nan 0.000 0.413 44 R N 1.339 121.830 120.500 -0.016 0.000 2.062 44 R HA -0.194 4.145 4.340 -0.002 0.000 0.231 44 R C 2.108 178.402 176.300 -0.010 0.000 1.136 44 R CA 1.875 57.972 56.100 -0.005 0.000 0.948 44 R CB -0.193 30.106 30.300 -0.000 0.000 0.845 44 R HN 0.364 nan 8.270 nan 0.000 0.430 45 E N 0.039 120.227 120.200 -0.020 0.000 2.106 45 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 45 E C 1.336 177.926 176.600 -0.017 0.000 0.984 45 E CA 1.422 57.810 56.400 -0.020 0.000 0.806 45 E CB 0.121 29.804 29.700 -0.028 0.000 0.750 45 E HN 0.527 nan 8.360 nan 0.000 0.458 46 E N 0.270 120.457 120.200 -0.020 0.000 2.476 46 E HA 0.038 4.387 4.350 -0.002 0.000 0.196 46 E C -0.707 175.886 176.600 -0.012 0.000 1.029 46 E CA -0.093 56.297 56.400 -0.016 0.000 0.896 46 E CB 0.434 30.122 29.700 -0.020 0.000 1.012 46 E HN 0.155 nan 8.360 nan 0.000 0.475 47 E N 1.117 121.312 120.200 -0.008 0.000 2.228 47 E HA -0.224 4.125 4.350 -0.002 0.000 0.213 47 E C -0.561 176.036 176.600 -0.005 0.000 1.282 47 E CA 0.057 56.456 56.400 -0.002 0.000 0.707 47 E CB -1.377 28.323 29.700 0.001 0.000 1.150 47 E HN 0.363 nan 8.360 nan 0.000 0.362 48 L N 0.135 121.351 121.223 -0.011 0.000 2.436 48 L HA 0.178 4.517 4.340 -0.002 0.000 0.265 48 L C 0.990 177.847 176.870 -0.022 0.000 1.168 48 L CA 0.094 54.921 54.840 -0.021 0.000 0.815 48 L CB 0.753 42.795 42.059 -0.027 0.000 1.109 48 L HN -0.022 nan 8.230 nan 0.000 0.462 49 T N 2.318 116.838 114.554 -0.056 0.000 3.145 49 T HA 0.450 4.799 4.350 -0.002 0.000 0.362 49 T C -0.251 174.308 174.700 -0.234 0.000 1.340 49 T CA -0.254 61.781 62.100 -0.109 0.000 1.069 49 T CB 0.323 69.117 68.868 -0.124 0.000 1.129 49 T HN 0.202 nan 8.240 nan 0.000 0.585 50 V N 4.100 123.917 119.914 -0.162 0.000 2.789 50 V HA 0.644 4.763 4.120 -0.002 0.000 0.311 50 V C -1.111 175.001 176.094 0.031 0.000 1.073 50 V CA -0.982 61.223 62.300 -0.158 0.000 0.921 50 V CB 2.029 33.831 31.823 -0.035 0.000 1.009 50 V HN 0.570 nan 8.190 nan 0.000 0.426 51 F N 1.410 121.327 119.950 -0.056 0.000 2.538 51 F HA 0.871 5.399 4.527 0.002 0.000 0.325 51 F C 0.719 176.496 175.800 -0.038 0.000 1.066 51 F CA -1.571 56.377 58.000 -0.087 0.000 0.946 51 F CB 2.040 40.908 39.000 -0.220 0.000 1.199 51 F HN 0.560 nan 8.300 nan 0.000 0.473 52 G N 1.349 110.259 108.800 0.184 0.000 2.448 52 G HA2 0.706 4.664 3.960 -0.002 0.000 0.324 52 G HA3 0.706 4.664 3.960 -0.002 0.000 0.324 52 G C -1.407 173.551 174.900 0.097 0.000 1.203 52 G CA -0.628 44.555 45.100 0.138 0.000 0.954 52 G HN 0.501 nan 8.290 nan 0.000 0.480 53 I N 3.147 123.781 120.570 0.106 0.000 2.382 53 I HA 0.315 4.484 4.170 -0.002 0.000 0.286 53 I C -2.122 174.044 176.117 0.081 0.000 1.002 53 I CA -2.219 59.129 61.300 0.081 0.000 1.135 53 I CB 2.989 41.038 38.000 0.082 0.000 1.288 53 I HN 0.264 nan 8.210 nan 0.000 0.448 54 P HA 0.189 nan 4.420 nan 0.000 0.282 54 P C 0.248 177.560 177.300 0.020 0.000 1.249 54 P CA -0.315 62.819 63.100 0.057 0.000 0.806 54 P CB 1.352 33.086 31.700 0.056 0.000 0.984 55 T N -2.467 112.099 114.554 0.021 0.000 3.105 55 T HA 0.289 4.638 4.350 -0.002 0.000 0.253 55 T C 0.507 175.171 174.700 -0.060 0.000 1.047 55 T CA -0.113 61.977 62.100 -0.016 0.000 0.944 55 T CB -0.577 68.298 68.868 0.011 0.000 1.016 55 T HN 0.631 nan 8.240 nan 0.000 0.544 56 S N -0.954 114.708 115.700 -0.064 0.000 2.615 56 S HA 0.532 5.000 4.470 -0.002 0.000 0.268 56 S C -0.224 174.340 174.600 -0.059 0.000 1.146 56 S CA -0.882 57.248 58.200 -0.116 0.000 0.818 56 S CB 0.014 63.200 63.200 -0.024 0.000 1.111 56 S HN -0.143 nan 8.310 nan 0.000 0.465 57 F N 1.496 121.456 119.950 0.016 0.000 2.161 57 F HA 0.030 4.556 4.527 -0.003 0.000 0.300 57 F C 2.678 178.490 175.800 0.021 0.000 1.089 57 F CA 1.782 59.791 58.000 0.014 0.000 1.282 57 F CB -0.610 38.394 39.000 0.007 0.000 1.010 57 F HN 0.956 nan 8.300 nan 0.000 0.485 58 E N 0.475 120.795 120.200 0.199 0.000 2.038 58 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 58 E C 2.343 179.014 176.600 0.118 0.000 1.000 58 E CA 1.380 57.860 56.400 0.133 0.000 0.803 58 E CB -0.275 29.489 29.700 0.106 0.000 0.750 58 E HN 0.276 nan 8.360 nan 0.000 0.448 59 A N 1.239 124.125 122.820 0.109 0.000 1.933 59 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 59 A C 2.152 179.802 177.584 0.110 0.000 1.175 59 A CA 1.665 53.770 52.037 0.112 0.000 0.628 59 A CB -0.498 18.563 19.000 0.101 0.000 0.814 59 A HN 0.255 nan 8.150 nan 0.000 0.444 60 K N -0.841 119.625 120.400 0.111 0.000 2.057 60 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 60 K C 2.079 178.729 176.600 0.084 0.000 1.049 60 K CA 1.713 58.064 56.287 0.105 0.000 0.931 60 K CB -0.243 32.343 32.500 0.143 0.000 0.714 60 K HN 0.520 nan 8.250 nan 0.000 0.440 61 M N 0.577 120.228 119.600 0.086 0.000 2.117 61 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 61 M C 2.099 178.404 176.300 0.007 0.000 1.065 61 M CA 1.431 56.754 55.300 0.038 0.000 1.114 61 M CB -0.197 32.425 32.600 0.037 0.000 1.361 61 M HN 0.143 nan 8.290 nan 0.000 0.408 62 L N -0.315 120.938 121.223 0.049 0.000 2.056 62 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 62 L C 2.861 179.795 176.870 0.108 0.000 1.078 62 L CA 1.062 55.943 54.840 0.069 0.000 0.749 62 L CB -0.903 41.270 42.059 0.189 0.000 0.901 62 L HN 0.295 nan 8.230 nan 0.000 0.433 63 A N -0.095 122.796 122.820 0.117 0.000 1.877 63 A HA -0.294 4.024 4.320 -0.002 0.000 0.216 63 A C 2.260 179.880 177.584 0.060 0.000 1.186 63 A CA 2.165 54.271 52.037 0.115 0.000 0.620 63 A CB -0.527 18.528 19.000 0.092 0.000 0.822 63 A HN 0.394 nan 8.150 nan 0.000 0.443 64 M N 0.001 119.610 119.600 0.016 0.000 2.080 64 M HA -0.211 4.268 4.480 -0.002 0.000 0.260 64 M C 2.205 178.466 176.300 -0.066 0.000 1.068 64 M CA 2.538 57.827 55.300 -0.017 0.000 1.109 64 M CB -0.731 31.856 32.600 -0.022 0.000 1.342 64 M HN 0.588 nan 8.290 nan 0.000 0.405 65 Q N -1.143 118.567 119.800 -0.150 0.000 2.124 65 Q HA -0.203 4.135 4.340 -0.002 0.000 0.202 65 Q C 0.620 176.417 176.000 -0.340 0.000 0.977 65 Q CA 1.708 57.323 55.803 -0.313 0.000 0.850 65 Q CB -0.212 28.216 28.738 -0.517 0.000 0.901 65 Q HN 0.695 nan 8.270 nan 0.000 0.429 66 Y N 0.658 120.950 120.300 -0.013 0.000 2.524 66 Y HA 0.253 4.802 4.550 -0.001 0.000 0.266 66 Y C -0.330 175.557 175.900 -0.022 0.000 1.180 66 Y CA 0.038 58.124 58.100 -0.024 0.000 1.244 66 Y CB 0.344 38.780 38.460 -0.040 0.000 1.125 66 Y HN 0.170 nan 8.280 nan 0.000 0.524 67 E N 0.159 120.403 120.200 0.074 0.000 2.389 67 E HA -0.242 4.107 4.350 -0.002 0.000 0.243 67 E C -0.651 175.984 176.600 0.057 0.000 1.154 67 E CA 0.266 56.694 56.400 0.046 0.000 0.723 67 E CB -1.691 28.030 29.700 0.035 0.000 1.261 67 E HN 0.460 nan 8.360 nan 0.000 0.390 68 I N 1.270 121.882 120.570 0.070 0.000 2.352 68 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 68 I C -1.874 174.274 176.117 0.053 0.000 1.036 68 I CA -2.044 59.297 61.300 0.069 0.000 1.336 68 I CB 0.401 38.446 38.000 0.074 0.000 1.407 68 I HN -0.174 nan 8.210 nan 0.000 0.497 69 P HA 0.160 nan 4.420 nan 0.000 0.268 69 P C -0.840 176.415 177.300 -0.075 0.000 1.204 69 P CA 0.042 63.122 63.100 -0.034 0.000 0.768 69 P CB 0.492 32.169 31.700 -0.039 0.000 0.842 70 L N 3.469 124.614 121.223 -0.130 0.000 2.317 70 L HA 0.603 4.941 4.340 -0.002 0.000 0.281 70 L C 0.509 177.278 176.870 -0.168 0.000 1.024 70 L CA -0.794 53.993 54.840 -0.088 0.000 0.810 70 L CB 1.693 43.734 42.059 -0.030 0.000 1.240 70 L HN 0.214 nan 8.230 nan 0.000 0.427 71 V N -0.841 119.002 119.914 -0.119 0.000 3.145 71 V HA 0.832 4.950 4.120 -0.002 0.000 0.311 71 V C -0.209 175.907 176.094 0.036 0.000 1.238 71 V CA -0.597 61.657 62.300 -0.076 0.000 1.066 71 V CB 1.956 33.664 31.823 -0.192 0.000 1.144 71 V HN 0.771 nan 8.190 nan 0.000 0.465 72 T N -1.309 113.311 114.554 0.111 0.000 2.885 72 T HA 0.545 4.894 4.350 -0.002 0.000 0.285 72 T C 0.545 175.332 174.700 0.145 0.000 1.019 72 T CA -0.264 61.896 62.100 0.101 0.000 1.010 72 T CB 1.606 70.518 68.868 0.073 0.000 1.022 72 T HN 0.872 nan 8.240 nan 0.000 0.466 73 L N 1.160 122.440 121.223 0.096 0.000 2.187 73 L HA 0.014 4.353 4.340 -0.002 0.000 0.213 73 L C 1.845 178.760 176.870 0.075 0.000 1.100 73 L CA 1.825 56.719 54.840 0.090 0.000 0.765 73 L CB -0.762 41.325 42.059 0.047 0.000 0.904 73 L HN 0.744 nan 8.230 nan 0.000 0.437 74 D N -0.626 119.808 120.400 0.057 0.000 2.310 74 D HA -0.146 4.492 4.640 -0.002 0.000 0.212 74 D C 1.871 178.187 176.300 0.025 0.000 0.965 74 D CA 0.946 54.965 54.000 0.032 0.000 0.879 74 D CB 0.278 41.090 40.800 0.020 0.000 0.921 74 D HN 0.572 nan 8.370 nan 0.000 0.510 75 E N -1.385 118.852 120.200 0.062 0.000 2.162 75 E HA 0.045 4.394 4.350 -0.002 0.000 0.193 75 E C -0.099 176.428 176.600 -0.122 0.000 0.953 75 E CA 0.314 56.706 56.400 -0.013 0.000 0.849 75 E CB 0.631 30.397 29.700 0.110 0.000 0.810 75 E HN 0.200 nan 8.360 nan 0.000 0.470 76 Y N 0.432 120.764 120.300 0.054 0.000 2.512 76 Y HA 0.239 4.787 4.550 -0.004 0.000 0.348 76 Y C -0.156 175.778 175.900 0.056 0.000 0.990 76 Y CA -1.290 56.852 58.100 0.069 0.000 1.033 76 Y CB 1.563 40.090 38.460 0.113 0.000 1.259 76 Y HN -0.190 nan 8.280 nan 0.000 0.461 77 D N 0.972 121.499 120.400 0.211 0.000 2.329 77 D HA 0.304 4.943 4.640 -0.002 0.000 0.246 77 D C -0.795 175.596 176.300 0.151 0.000 1.111 77 D CA 0.022 54.106 54.000 0.140 0.000 0.941 77 D CB 1.933 42.788 40.800 0.092 0.000 1.169 77 D HN 0.137 nan 8.370 nan 0.000 0.441 78 V N 2.642 122.618 119.914 0.103 0.000 2.394 78 V HA 0.052 4.171 4.120 -0.002 0.000 0.282 78 V C 1.095 177.230 176.094 0.070 0.000 1.031 78 V CA -0.461 61.893 62.300 0.091 0.000 0.881 78 V CB 1.646 33.511 31.823 0.071 0.000 0.982 78 V HN 0.450 nan 8.190 nan 0.000 0.451 79 D N 3.743 124.186 120.400 0.072 0.000 2.085 79 D HA 0.075 4.714 4.640 -0.002 0.000 0.199 79 D C 0.389 176.706 176.300 0.029 0.000 0.981 79 D CA 1.674 55.706 54.000 0.054 0.000 0.834 79 D CB 0.525 41.361 40.800 0.060 0.000 0.992 79 D HN 0.395 nan 8.370 nan 0.000 0.457 80 I N 0.286 120.875 120.570 0.032 0.000 2.533 80 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 80 I C -0.795 175.268 176.117 -0.090 0.000 1.056 80 I CA -0.907 60.337 61.300 -0.093 0.000 1.057 80 I CB 2.375 40.267 38.000 -0.179 0.000 1.240 80 I HN -0.178 nan 8.210 nan 0.000 0.423 81 A N 6.371 129.106 122.820 -0.142 0.000 2.276 81 A HA 0.808 5.127 4.320 -0.002 0.000 0.316 81 A C -1.138 176.342 177.584 -0.173 0.000 1.229 81 A CA -0.227 51.791 52.037 -0.031 0.000 0.851 81 A CB 0.268 19.273 19.000 0.009 0.000 1.165 81 A HN 0.533 nan 8.150 nan 0.000 0.513 82 F N 1.646 121.579 119.950 -0.028 0.000 2.436 82 F HA 0.586 5.111 4.527 -0.003 0.000 0.340 82 F C 0.309 176.069 175.800 -0.067 0.000 1.113 82 F CA -0.061 57.817 58.000 -0.203 0.000 1.022 82 F CB 1.986 40.482 39.000 -0.840 0.000 1.128 82 F HN 0.555 nan 8.300 nan 0.000 0.466 83 D N 0.500 121.004 120.400 0.174 0.000 2.599 83 D HA 0.449 5.087 4.640 -0.002 0.000 0.252 83 D C -0.260 176.076 176.300 0.060 0.000 1.232 83 D CA -0.341 53.748 54.000 0.149 0.000 0.819 83 D CB 2.310 43.259 40.800 0.248 0.000 1.401 83 D HN 0.641 nan 8.370 nan 0.000 0.429 84 G N -0.567 108.244 108.800 0.019 0.000 2.532 84 G HA2 0.731 4.690 3.960 -0.002 0.000 0.291 84 G HA3 0.731 4.690 3.960 -0.002 0.000 0.291 84 G C -1.062 173.784 174.900 -0.090 0.000 1.349 84 G CA 0.015 45.096 45.100 -0.032 0.000 1.038 84 G HN 0.580 nan 8.290 nan 0.000 0.518 85 A N -1.369 121.380 122.820 -0.120 0.000 2.589 85 A HA 0.587 4.905 4.320 -0.002 0.000 0.296 85 A C 0.073 177.529 177.584 -0.212 0.000 1.062 85 A CA -0.416 51.514 52.037 -0.178 0.000 0.686 85 A CB 1.226 20.125 19.000 -0.168 0.000 1.282 85 A HN 0.428 nan 8.150 nan 0.000 0.404 86 D N 0.478 120.685 120.400 -0.321 0.000 2.183 86 D HA 0.056 4.695 4.640 -0.002 0.000 0.205 86 D C -0.004 175.986 176.300 -0.517 0.000 0.962 86 D CA 1.312 54.979 54.000 -0.556 0.000 0.849 86 D CB 0.573 40.730 40.800 -1.072 0.000 0.978 86 D HN 0.685 nan 8.370 nan 0.000 0.488 87 E N 0.048 120.032 120.200 -0.360 0.000 2.331 87 E HA 0.450 4.799 4.350 -0.002 0.000 0.275 87 E C -1.274 175.263 176.600 -0.104 0.000 0.895 87 E CA -0.562 55.719 56.400 -0.199 0.000 0.753 87 E CB 3.545 33.166 29.700 -0.131 0.000 1.216 87 E HN -0.265 nan 8.360 nan 0.000 0.434 88 V N 2.133 122.007 119.914 -0.067 0.000 2.409 88 V HA 0.163 4.282 4.120 -0.002 0.000 0.290 88 V C -0.197 175.886 176.094 -0.019 0.000 1.017 88 V CA -0.738 61.539 62.300 -0.038 0.000 0.841 88 V CB 1.508 33.294 31.823 -0.062 0.000 1.003 88 V HN 0.655 nan 8.190 nan 0.000 0.426 89 E N 3.354 123.561 120.200 0.012 0.000 2.299 89 E HA 0.109 4.458 4.350 -0.002 0.000 0.272 89 E C 0.807 177.374 176.600 -0.054 0.000 1.043 89 E CA -0.064 56.335 56.400 -0.001 0.000 0.895 89 E CB 0.871 30.596 29.700 0.040 0.000 1.011 89 E HN 0.719 nan 8.360 nan 0.000 0.432 90 E N 1.865 122.036 120.200 -0.049 0.000 2.058 90 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 90 E C 1.742 178.288 176.600 -0.090 0.000 0.997 90 E CA 2.086 58.449 56.400 -0.061 0.000 0.801 90 E CB 0.037 29.711 29.700 -0.043 0.000 0.746 90 E HN 0.740 nan 8.360 nan 0.000 0.450 91 T N -2.158 112.334 114.554 -0.103 0.000 3.067 91 T HA -0.027 4.322 4.350 -0.002 0.000 0.261 91 T C 1.924 176.501 174.700 -0.205 0.000 1.110 91 T CA 1.248 63.273 62.100 -0.124 0.000 1.113 91 T CB -0.016 68.794 68.868 -0.097 0.000 0.917 91 T HN 0.219 nan 8.240 nan 0.000 0.499 92 T N -0.625 113.740 114.554 -0.315 0.000 2.955 92 T HA 0.375 4.724 4.350 -0.002 0.000 0.251 92 T C 1.150 175.543 174.700 -0.512 0.000 1.002 92 T CA 0.011 61.747 62.100 -0.607 0.000 0.970 92 T CB -0.419 67.719 68.868 -1.216 0.000 1.091 92 T HN 0.359 nan 8.240 nan 0.000 0.495 93 L N 0.248 121.309 121.223 -0.270 0.000 4.429 93 L HA -0.144 4.194 4.340 -0.002 0.000 0.422 93 L C -0.477 176.421 176.870 0.046 0.000 1.149 93 L CA -0.147 54.624 54.840 -0.115 0.000 0.972 93 L CB -2.421 39.577 42.059 -0.102 0.000 2.059 93 L HN 0.252 nan 8.230 nan 0.000 0.870 94 F N 1.463 121.425 119.950 0.021 0.000 2.496 94 F HA 0.455 4.981 4.527 -0.002 0.000 0.344 94 F C 0.918 176.750 175.800 0.053 0.000 1.155 94 F CA -0.265 57.774 58.000 0.065 0.000 1.302 94 F CB 0.322 39.363 39.000 0.068 0.000 1.159 94 F HN -0.139 nan 8.300 nan 0.000 0.595 95 L N 2.819 124.223 121.223 0.300 0.000 2.333 95 L HA 0.612 4.950 4.340 -0.002 0.000 0.263 95 L C -0.740 176.214 176.870 0.139 0.000 1.014 95 L CA -0.851 54.075 54.840 0.143 0.000 0.820 95 L CB 2.381 44.479 42.059 0.065 0.000 1.352 95 L HN 0.329 nan 8.230 nan 0.000 0.421 96 I N 1.323 121.911 120.570 0.031 0.000 2.404 96 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 96 I C -0.355 175.703 176.117 -0.099 0.000 0.992 96 I CA -0.437 60.883 61.300 0.034 0.000 1.149 96 I CB 1.846 39.903 38.000 0.096 0.000 1.315 96 I HN 0.571 nan 8.210 nan 0.000 0.446 97 K N 2.705 123.067 120.400 -0.064 0.000 2.378 97 K HA 0.730 5.049 4.320 -0.002 0.000 0.244 97 K C 0.354 176.980 176.600 0.044 0.000 1.039 97 K CA -0.487 55.718 56.287 -0.136 0.000 0.863 97 K CB 2.041 34.246 32.500 -0.491 0.000 1.326 97 K HN 0.777 nan 8.250 nan 0.000 0.460 98 G N -0.272 108.587 108.800 0.099 0.000 2.179 98 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.220 98 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.220 98 G C 0.908 175.925 174.900 0.196 0.000 0.990 98 G CA 0.249 45.475 45.100 0.210 0.000 0.646 98 G HN 0.797 nan 8.290 nan 0.000 0.517 99 G N 0.767 109.702 108.800 0.226 0.000 2.545 99 G HA2 0.082 4.041 3.960 -0.002 0.000 0.222 99 G HA3 0.082 4.041 3.960 -0.002 0.000 0.222 99 G C 1.597 176.593 174.900 0.159 0.000 1.126 99 G CA 1.771 47.035 45.100 0.272 0.000 0.754 99 G HN 1.625 nan 8.290 nan 0.000 0.583 100 G N -0.894 107.981 108.800 0.125 0.000 3.141 100 G HA2 0.406 4.365 3.960 -0.002 0.000 0.218 100 G HA3 0.406 4.365 3.960 -0.002 0.000 0.218 100 G C 1.207 176.167 174.900 0.100 0.000 1.170 100 G CA 0.520 45.679 45.100 0.098 0.000 0.769 100 G HN 1.446 nan 8.290 nan 0.000 0.546 101 G N -1.265 107.619 108.800 0.141 0.000 2.148 101 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.254 101 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.254 101 G C 0.666 175.610 174.900 0.073 0.000 0.981 101 G CA 0.431 45.614 45.100 0.139 0.000 0.670 101 G HN 0.577 nan 8.290 nan 0.000 0.528 102 C N 1.530 120.875 119.300 0.074 0.000 2.863 102 C HA 0.347 4.806 4.460 -0.002 0.000 0.284 102 C C 2.074 177.046 174.990 -0.032 0.000 1.426 102 C CA 0.064 59.068 59.018 -0.024 0.000 1.782 102 C CB -1.365 26.373 27.740 -0.004 0.000 2.554 102 C HN 0.702 nan 8.230 nan 0.000 0.566 103 H N -0.103 119.003 119.070 0.061 0.000 2.421 103 H HA -0.087 4.468 4.556 -0.001 0.000 0.298 103 H C 1.506 176.889 175.328 0.090 0.000 1.087 103 H CA 1.777 57.911 56.048 0.143 0.000 1.330 103 H CB -0.859 29.027 29.762 0.206 0.000 1.388 103 H HN 0.310 nan 8.280 nan 0.000 0.526 104 T N 1.763 116.055 114.554 -0.436 0.000 2.668 104 T HA -0.128 4.220 4.350 -0.002 0.000 0.262 104 T C 2.125 176.722 174.700 -0.172 0.000 1.045 104 T CA 1.437 63.370 62.100 -0.278 0.000 1.152 104 T CB -0.083 68.593 68.868 -0.321 0.000 0.864 104 T HN 0.336 nan 8.240 nan 0.000 0.419 105 Q N 0.941 120.646 119.800 -0.159 0.000 2.170 105 Q HA -0.098 4.240 4.340 -0.002 0.000 0.203 105 Q C 2.252 178.208 176.000 -0.074 0.000 0.976 105 Q CA 1.247 56.977 55.803 -0.121 0.000 0.858 105 Q CB -0.302 28.351 28.738 -0.141 0.000 0.907 105 Q HN 0.662 nan 8.270 nan 0.000 0.433 106 E N 0.797 120.984 120.200 -0.020 0.000 2.051 106 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 106 E C 2.008 178.631 176.600 0.037 0.000 0.991 106 E CA 1.054 57.483 56.400 0.049 0.000 0.799 106 E CB -0.023 29.760 29.700 0.138 0.000 0.748 106 E HN 0.191 nan 8.360 nan 0.000 0.449 107 K N 0.764 121.152 120.400 -0.019 0.000 2.097 107 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 107 K C 2.082 178.465 176.600 -0.361 0.000 1.050 107 K CA 0.860 56.885 56.287 -0.436 0.000 0.938 107 K CB -0.033 31.936 32.500 -0.885 0.000 0.718 107 K HN 0.060 nan 8.250 nan 0.000 0.442 108 I N 0.460 120.899 120.570 -0.219 0.000 2.163 108 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 108 I C 2.148 178.211 176.117 -0.090 0.000 1.085 108 I CA 1.121 62.337 61.300 -0.140 0.000 1.347 108 I CB -0.156 37.780 38.000 -0.107 0.000 1.044 108 I HN 0.014 nan 8.210 nan 0.000 0.408 109 V N 0.464 120.327 119.914 -0.085 0.000 2.302 109 V HA -0.232 3.887 4.120 -0.002 0.000 0.243 109 V C 2.032 178.065 176.094 -0.101 0.000 1.036 109 V CA 1.897 64.162 62.300 -0.059 0.000 1.020 109 V CB -0.572 31.230 31.823 -0.035 0.000 0.657 109 V HN 0.362 nan 8.190 nan 0.000 0.453 110 D N -0.768 119.506 120.400 -0.210 0.000 2.117 110 D HA -0.160 4.478 4.640 -0.002 0.000 0.197 110 D C 2.043 178.177 176.300 -0.276 0.000 0.987 110 D CA 1.358 55.051 54.000 -0.512 0.000 0.829 110 D CB -0.276 39.859 40.800 -1.109 0.000 0.961 110 D HN 0.428 nan 8.370 nan 0.000 0.460 111 Y N 0.991 121.108 120.300 -0.306 0.000 2.439 111 Y HA 0.018 4.567 4.550 -0.002 0.000 0.292 111 Y C 1.938 177.781 175.900 -0.094 0.000 1.130 111 Y CA 0.380 58.382 58.100 -0.164 0.000 1.254 111 Y CB -0.287 38.075 38.460 -0.163 0.000 1.000 111 Y HN 0.023 nan 8.280 nan 0.000 0.554 112 N N -0.235 118.498 118.700 0.054 0.000 2.353 112 N HA 0.129 4.868 4.740 -0.002 0.000 0.185 112 N C 0.472 175.996 175.510 0.024 0.000 1.098 112 N CA 0.312 53.381 53.050 0.032 0.000 0.872 112 N CB 0.233 38.732 38.487 0.020 0.000 0.970 112 N HN 0.065 nan 8.380 nan 0.000 0.467 113 A N 0.925 123.754 122.820 0.015 0.000 2.407 113 A HA 0.169 4.487 4.320 -0.002 0.000 0.248 113 A C 1.156 178.758 177.584 0.030 0.000 1.082 113 A CA -0.316 51.735 52.037 0.023 0.000 0.785 113 A CB 0.391 19.401 19.000 0.016 0.000 1.020 113 A HN 0.092 nan 8.150 nan 0.000 0.489 114 N N 0.181 118.897 118.700 0.027 0.000 2.166 114 N HA -0.088 4.650 4.740 -0.002 0.000 0.186 114 N C 0.365 175.885 175.510 0.016 0.000 1.019 114 N CA 1.586 54.648 53.050 0.020 0.000 0.856 114 N CB 0.065 38.565 38.487 0.020 0.000 0.993 114 N HN 0.843 nan 8.380 nan 0.000 0.426 115 E N -0.839 119.367 120.200 0.010 0.000 2.275 115 E HA 0.179 4.527 4.350 -0.002 0.000 0.270 115 E C -1.642 174.976 176.600 0.029 0.000 0.882 115 E CA -0.571 55.828 56.400 -0.002 0.000 0.758 115 E CB 1.062 30.729 29.700 -0.054 0.000 1.195 115 E HN -0.124 nan 8.360 nan 0.000 0.419 116 F N 5.687 125.562 119.950 -0.124 0.000 2.375 116 F HA 0.439 4.965 4.527 -0.002 0.000 0.361 116 F C -1.567 174.128 175.800 -0.176 0.000 1.117 116 F CA -1.027 56.896 58.000 -0.129 0.000 1.037 116 F CB 0.995 39.992 39.000 -0.005 0.000 1.192 116 F HN 0.154 nan 8.300 nan 0.000 0.452 117 V N 7.075 126.806 119.914 -0.305 0.000 2.384 117 V HA 0.450 4.569 4.120 -0.002 0.000 0.287 117 V C -0.324 175.527 176.094 -0.404 0.000 1.020 117 V CA -0.862 61.172 62.300 -0.443 0.000 0.850 117 V CB 1.421 32.934 31.823 -0.516 0.000 0.987 117 V HN 0.544 nan 8.190 nan 0.000 0.436 118 V N 6.491 126.142 119.914 -0.438 0.000 2.539 118 V HA 0.501 4.620 4.120 -0.002 0.000 0.292 118 V C -0.163 175.848 176.094 -0.138 0.000 1.045 118 V CA -0.511 61.612 62.300 -0.295 0.000 0.945 118 V CB 1.686 33.293 31.823 -0.360 0.000 0.993 118 V HN 0.643 nan 8.190 nan 0.000 0.464 119 L N 5.988 127.167 121.223 -0.074 0.000 2.343 119 L HA 0.816 5.154 4.340 -0.002 0.000 0.278 119 L C -0.612 176.233 176.870 -0.041 0.000 0.996 119 L CA -0.694 54.123 54.840 -0.037 0.000 0.831 119 L CB 1.687 43.741 42.059 -0.008 0.000 1.232 119 L HN 0.574 nan 8.230 nan 0.000 0.413 120 V N -0.866 119.022 119.914 -0.043 0.000 3.114 120 V HA 0.621 4.740 4.120 -0.002 0.000 0.308 120 V C -0.887 175.189 176.094 -0.030 0.000 1.168 120 V CA -0.982 61.291 62.300 -0.044 0.000 1.015 120 V CB 2.135 33.920 31.823 -0.064 0.000 1.050 120 V HN 0.795 nan 8.190 nan 0.000 0.433 121 D N 0.791 121.175 120.400 -0.027 0.000 2.354 121 D HA 0.238 4.876 4.640 -0.002 0.000 0.247 121 D C 1.089 177.373 176.300 -0.026 0.000 1.138 121 D CA 0.058 54.046 54.000 -0.021 0.000 0.958 121 D CB 1.028 41.820 40.800 -0.014 0.000 1.144 121 D HN 0.887 nan 8.370 nan 0.000 0.458 122 E N 0.383 120.570 120.200 -0.021 0.000 2.209 122 E HA -0.308 4.041 4.350 -0.002 0.000 0.196 122 E C 1.502 178.089 176.600 -0.022 0.000 0.993 122 E CA 1.359 57.746 56.400 -0.021 0.000 0.819 122 E CB -0.361 29.329 29.700 -0.016 0.000 0.745 122 E HN 0.481 nan 8.360 nan 0.000 0.477 123 S N 0.787 116.476 115.700 -0.019 0.000 2.474 123 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 123 S C 1.662 176.245 174.600 -0.028 0.000 0.997 123 S CA 0.437 58.628 58.200 -0.016 0.000 0.949 123 S CB 0.013 63.208 63.200 -0.009 0.000 0.766 123 S HN 0.101 nan 8.310 nan 0.000 0.517 124 K N 1.008 121.381 120.400 -0.045 0.000 2.432 124 K HA 0.273 4.591 4.320 -0.002 0.000 0.196 124 K C 0.474 177.038 176.600 -0.060 0.000 1.038 124 K CA 0.012 56.257 56.287 -0.071 0.000 0.986 124 K CB -0.535 31.910 32.500 -0.091 0.000 0.782 124 K HN 0.474 nan 8.250 nan 0.000 0.485 125 L N 2.096 123.294 121.223 -0.042 0.000 2.410 125 L HA 0.079 4.417 4.340 -0.002 0.000 0.273 125 L C 0.263 177.121 176.870 -0.020 0.000 1.152 125 L CA -0.536 54.283 54.840 -0.034 0.000 0.855 125 L CB 0.769 42.809 42.059 -0.031 0.000 1.129 125 L HN -0.167 nan 8.230 nan 0.000 0.463 126 V N 0.526 120.432 119.914 -0.013 0.000 3.040 126 V HA 0.423 4.542 4.120 -0.002 0.000 0.312 126 V C 0.412 176.510 176.094 0.007 0.000 1.115 126 V CA -0.911 61.392 62.300 0.006 0.000 0.998 126 V CB 2.030 33.867 31.823 0.022 0.000 1.042 126 V HN 0.681 nan 8.190 nan 0.000 0.433 127 K N 0.520 120.929 120.400 0.014 0.000 2.116 127 K HA 0.119 4.437 4.320 -0.002 0.000 0.203 127 K C 0.382 176.996 176.600 0.023 0.000 1.052 127 K CA 1.150 57.444 56.287 0.012 0.000 0.952 127 K CB 0.051 32.559 32.500 0.013 0.000 0.729 127 K HN 0.629 nan 8.250 nan 0.000 0.446 128 K N 1.197 121.622 120.400 0.042 0.000 2.545 128 K HA 0.201 4.520 4.320 -0.002 0.000 0.252 128 K C -1.442 175.209 176.600 0.085 0.000 0.948 128 K CA -0.589 55.735 56.287 0.062 0.000 0.827 128 K CB 1.072 33.608 32.500 0.061 0.000 1.128 128 K HN -0.147 nan 8.250 nan 0.000 0.429 129 L N 3.970 125.256 121.223 0.105 0.000 2.540 129 L HA 0.272 4.611 4.340 -0.002 0.000 0.276 129 L C 1.252 178.201 176.870 0.131 0.000 1.212 129 L CA 2.278 57.193 54.840 0.126 0.000 0.893 129 L CB 0.389 42.552 42.059 0.172 0.000 1.138 129 L HN 0.957 nan 8.230 nan 0.000 0.491 130 G N 2.505 111.396 108.800 0.151 0.000 2.184 130 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.264 130 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.264 130 G C 0.937 175.952 174.900 0.191 0.000 0.975 130 G CA 0.713 45.913 45.100 0.167 0.000 0.642 130 G HN 0.740 nan 8.290 nan 0.000 0.536 131 E N 0.208 120.508 120.200 0.167 0.000 2.047 131 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 131 E C 2.120 178.839 176.600 0.199 0.000 0.987 131 E CA 1.326 57.818 56.400 0.153 0.000 0.799 131 E CB -0.098 29.666 29.700 0.106 0.000 0.752 131 E HN 0.546 nan 8.360 nan 0.000 0.449 132 K N -1.144 119.393 120.400 0.228 0.000 2.374 132 K HA 0.157 4.475 4.320 -0.002 0.000 0.202 132 K C -0.676 176.165 176.600 0.403 0.000 1.040 132 K CA -0.309 56.137 56.287 0.264 0.000 1.085 132 K CB 0.882 33.493 32.500 0.185 0.000 0.873 132 K HN -0.001 nan 8.250 nan 0.000 0.539 133 F N 2.451 122.514 119.950 0.187 0.000 2.581 133 F HA 0.354 4.880 4.527 -0.003 0.000 0.311 133 F C -2.705 172.975 175.800 -0.200 0.000 1.113 133 F CA -2.432 55.593 58.000 0.041 0.000 0.935 133 F CB 1.892 40.896 39.000 0.006 0.000 1.232 133 F HN -0.178 nan 8.300 nan 0.000 0.445 134 P HA 0.329 nan 4.420 nan 0.000 0.276 134 P C -0.650 176.358 177.300 -0.486 0.000 1.244 134 P CA -0.170 62.277 63.100 -1.088 0.000 0.801 134 P CB 1.639 32.395 31.700 -1.574 0.000 1.006 135 I N 3.020 123.415 120.570 -0.291 0.000 2.337 135 I HA 0.190 4.359 4.170 -0.002 0.000 0.291 135 I C -2.036 173.969 176.117 -0.187 0.000 1.046 135 I CA -2.305 58.915 61.300 -0.134 0.000 1.324 135 I CB 0.587 38.539 38.000 -0.081 0.000 1.409 135 I HN 0.128 nan 8.210 nan 0.000 0.494 136 P HA 0.132 nan 4.420 nan 0.000 0.271 136 P C -0.948 176.172 177.300 -0.300 0.000 1.216 136 P CA -0.081 62.873 63.100 -0.244 0.000 0.771 136 P CB 0.813 32.346 31.700 -0.279 0.000 0.864 137 V N 2.837 122.699 119.914 -0.088 0.000 2.525 137 V HA 0.269 4.388 4.120 -0.002 0.000 0.299 137 V C 0.055 176.246 176.094 0.162 0.000 1.034 137 V CA -0.676 61.642 62.300 0.030 0.000 0.863 137 V CB 1.602 33.431 31.823 0.011 0.000 0.999 137 V HN 0.485 nan 8.190 nan 0.000 0.423 138 E N 3.909 124.275 120.200 0.277 0.000 2.229 138 E HA 0.591 4.939 4.350 -0.002 0.000 0.283 138 E C -0.802 175.844 176.600 0.076 0.000 1.030 138 E CA -0.441 56.045 56.400 0.143 0.000 0.836 138 E CB 1.582 31.298 29.700 0.026 0.000 1.068 138 E HN 0.679 nan 8.360 nan 0.000 0.401 139 V N 2.832 122.782 119.914 0.060 0.000 2.638 139 V HA 0.427 4.545 4.120 -0.002 0.000 0.306 139 V C -0.159 175.962 176.094 0.046 0.000 1.052 139 V CA -1.173 61.161 62.300 0.057 0.000 0.885 139 V CB 1.401 33.275 31.823 0.084 0.000 0.999 139 V HN 0.579 nan 8.190 nan 0.000 0.424 140 I N 5.580 126.172 120.570 0.036 0.000 2.742 140 I HA 0.112 4.281 4.170 -0.002 0.000 0.287 140 I C -1.141 175.005 176.117 0.049 0.000 1.186 140 I CA -1.373 59.945 61.300 0.031 0.000 1.417 140 I CB 0.846 38.860 38.000 0.023 0.000 1.377 140 I HN 0.547 nan 8.210 nan 0.000 0.556 141 P HA -0.157 nan 4.420 nan 0.000 0.217 141 P C 1.649 178.995 177.300 0.077 0.000 1.148 141 P CA 1.370 64.501 63.100 0.051 0.000 0.828 141 P CB 0.185 31.900 31.700 0.024 0.000 0.783 142 S N -0.974 114.761 115.700 0.057 0.000 2.474 142 S HA -0.033 4.436 4.470 -0.002 0.000 0.235 142 S C 1.763 176.403 174.600 0.065 0.000 0.997 142 S CA 1.004 59.238 58.200 0.056 0.000 0.949 142 S CB -0.999 62.221 63.200 0.034 0.000 0.766 142 S HN 0.117 nan 8.310 nan 0.000 0.517 143 A N -0.090 122.773 122.820 0.071 0.000 2.387 143 A HA 0.368 4.687 4.320 -0.002 0.000 0.234 143 A C 1.343 178.970 177.584 0.073 0.000 1.253 143 A CA -0.075 51.993 52.037 0.052 0.000 0.894 143 A CB -0.748 18.273 19.000 0.035 0.000 0.963 143 A HN 0.565 nan 8.150 nan 0.000 0.508 144 Y N 1.316 121.619 120.300 0.005 0.000 2.069 144 Y HA -0.306 4.242 4.550 -0.002 0.000 0.278 144 Y C 2.245 178.148 175.900 0.005 0.000 1.175 144 Y CA 2.493 60.597 58.100 0.006 0.000 1.134 144 Y CB -0.452 38.011 38.460 0.006 0.000 0.965 144 Y HN 0.341 nan 8.280 nan 0.000 0.498 145 R N 0.267 120.491 120.500 -0.461 0.000 2.066 145 R HA -0.107 4.231 4.340 -0.002 0.000 0.232 145 R C 2.247 178.371 176.300 -0.292 0.000 1.131 145 R CA 2.208 57.964 56.100 -0.573 0.000 0.955 145 R CB -0.573 29.543 30.300 -0.307 0.000 0.851 145 R HN 0.462 nan 8.270 nan 0.000 0.432 146 V N -1.825 117.998 119.914 -0.151 0.000 2.667 146 V HA -0.064 4.055 4.120 -0.002 0.000 0.252 146 V C 2.059 178.108 176.094 -0.075 0.000 1.065 146 V CA 1.186 63.432 62.300 -0.090 0.000 1.083 146 V CB -0.212 31.581 31.823 -0.049 0.000 0.692 146 V HN 0.081 nan 8.190 nan 0.000 0.468 147 V N 0.309 120.180 119.914 -0.071 0.000 2.407 147 V HA -0.093 4.026 4.120 -0.002 0.000 0.245 147 V C 2.495 178.558 176.094 -0.052 0.000 1.041 147 V CA 2.130 64.409 62.300 -0.036 0.000 1.040 147 V CB -0.382 31.446 31.823 0.009 0.000 0.671 147 V HN 0.432 nan 8.190 nan 0.000 0.455 148 I N 0.092 120.596 120.570 -0.110 0.000 2.151 148 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 148 I C 2.754 178.823 176.117 -0.080 0.000 1.080 148 I CA 2.050 63.287 61.300 -0.104 0.000 1.339 148 I CB -0.428 37.445 38.000 -0.213 0.000 1.039 148 I HN 0.265 nan 8.210 nan 0.000 0.409 149 R N 1.283 121.723 120.500 -0.101 0.000 2.080 149 R HA -0.230 4.109 4.340 -0.002 0.000 0.236 149 R C 2.358 178.634 176.300 -0.040 0.000 1.137 149 R CA 1.947 58.007 56.100 -0.066 0.000 0.943 149 R CB -0.375 29.883 30.300 -0.069 0.000 0.846 149 R HN 0.355 nan 8.270 nan 0.000 0.431 150 A N 1.156 123.954 122.820 -0.036 0.000 1.902 150 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 150 A C 2.280 179.856 177.584 -0.014 0.000 1.181 150 A CA 1.364 53.388 52.037 -0.022 0.000 0.623 150 A CB -0.533 18.456 19.000 -0.019 0.000 0.818 150 A HN 0.386 nan 8.150 nan 0.000 0.443 151 L N -0.504 120.711 121.223 -0.013 0.000 2.093 151 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 151 L C 2.802 179.673 176.870 0.002 0.000 1.085 151 L CA 1.362 56.200 54.840 -0.003 0.000 0.755 151 L CB -0.384 41.676 42.059 0.001 0.000 0.904 151 L HN 0.322 nan 8.230 nan 0.000 0.435 152 S N -0.383 115.315 115.700 -0.003 0.000 2.368 152 S HA -0.161 4.307 4.470 -0.002 0.000 0.224 152 S C 1.793 176.393 174.600 0.000 0.000 1.029 152 S CA 1.064 59.264 58.200 0.001 0.000 0.988 152 S CB -0.162 63.034 63.200 -0.007 0.000 0.838 152 S HN 0.441 nan 8.310 nan 0.000 0.462 153 E N 1.029 121.225 120.200 -0.006 0.000 2.160 153 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 153 E C 1.636 178.236 176.600 0.001 0.000 0.991 153 E CA 1.015 57.413 56.400 -0.004 0.000 0.810 153 E CB -0.262 29.433 29.700 -0.008 0.000 0.742 153 E HN 0.508 nan 8.360 nan 0.000 0.466 154 M N -0.754 118.847 119.600 0.002 0.000 2.659 154 M HA 0.050 4.529 4.480 -0.002 0.000 0.243 154 M C 1.085 177.393 176.300 0.013 0.000 1.111 154 M CA 0.820 56.124 55.300 0.006 0.000 1.070 154 M CB 0.568 33.171 32.600 0.005 0.000 1.525 154 M HN 0.311 nan 8.290 nan 0.000 0.517 155 G N 0.103 108.912 108.800 0.015 0.000 2.159 155 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.227 155 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.227 155 G C 0.190 175.110 174.900 0.034 0.000 0.986 155 G CA -0.337 44.776 45.100 0.022 0.000 0.651 155 G HN 0.624 nan 8.290 nan 0.000 0.523 156 G N -0.525 108.297 108.800 0.035 0.000 2.451 156 G HA2 0.565 4.524 3.960 -0.002 0.000 0.303 156 G HA3 0.565 4.524 3.960 -0.002 0.000 0.303 156 G C -0.331 174.608 174.900 0.065 0.000 1.166 156 G CA 0.091 45.224 45.100 0.055 0.000 0.884 156 G HN 0.402 nan 8.290 nan 0.000 0.514 157 E N 0.502 120.769 120.200 0.111 0.000 2.063 157 E HA 0.520 4.868 4.350 -0.002 0.000 0.265 157 E C -0.343 176.343 176.600 0.143 0.000 0.919 157 E CA -0.679 55.794 56.400 0.122 0.000 0.756 157 E CB 0.784 30.568 29.700 0.140 0.000 1.120 157 E HN 0.520 nan 8.360 nan 0.000 0.414 158 A N 3.849 126.721 122.820 0.087 0.000 2.318 158 A HA 0.603 4.922 4.320 -0.002 0.000 0.324 158 A C -0.642 176.993 177.584 0.084 0.000 1.170 158 A CA -0.648 51.429 52.037 0.066 0.000 0.810 158 A CB 1.209 20.233 19.000 0.040 0.000 1.198 158 A HN 0.497 nan 8.150 nan 0.000 0.484 159 V N 1.046 121.008 119.914 0.081 0.000 2.760 159 V HA 0.627 4.746 4.120 -0.002 0.000 0.309 159 V C -0.385 175.757 176.094 0.081 0.000 1.077 159 V CA -0.812 61.545 62.300 0.095 0.000 0.910 159 V CB 1.168 33.043 31.823 0.086 0.000 1.008 159 V HN 0.746 nan 8.190 nan 0.000 0.424 160 I N 3.733 124.366 120.570 0.105 0.000 2.683 160 I HA 0.244 4.412 4.170 -0.002 0.000 0.286 160 I C 0.973 177.085 176.117 -0.008 0.000 1.175 160 I CA 0.141 61.456 61.300 0.024 0.000 1.429 160 I CB 0.449 38.376 38.000 -0.120 0.000 1.371 160 I HN 0.736 nan 8.210 nan 0.000 0.569 161 R N 7.095 127.585 120.500 -0.017 0.000 2.267 161 R HA 0.409 4.747 4.340 -0.002 0.000 0.319 161 R C -0.957 175.328 176.300 -0.024 0.000 1.067 161 R CA -0.448 55.643 56.100 -0.016 0.000 0.936 161 R CB 0.425 30.720 30.300 -0.009 0.000 1.006 161 R HN 0.574 nan 8.270 nan 0.000 0.452 162 L N 3.018 124.229 121.223 -0.019 0.000 2.360 162 L HA 0.483 4.822 4.340 -0.002 0.000 0.271 162 L C 1.052 177.918 176.870 -0.008 0.000 1.057 162 L CA -0.869 53.959 54.840 -0.021 0.000 0.803 162 L CB 1.587 43.634 42.059 -0.019 0.000 1.207 162 L HN 0.722 nan 8.230 nan 0.000 0.445 163 G N -0.282 108.513 108.800 -0.008 0.000 2.504 163 G HA2 0.339 4.298 3.960 -0.002 0.000 0.288 163 G HA3 0.339 4.298 3.960 -0.002 0.000 0.288 163 G C -0.169 174.733 174.900 0.003 0.000 1.182 163 G CA -0.280 44.821 45.100 0.001 0.000 0.894 163 G HN 0.827 nan 8.290 nan 0.000 0.521 164 D N -1.392 119.013 120.400 0.009 0.000 2.474 164 D HA 0.039 4.678 4.640 -0.002 0.000 0.213 164 D C 1.479 177.784 176.300 0.008 0.000 1.120 164 D CA -0.070 53.936 54.000 0.009 0.000 0.836 164 D CB 0.401 41.209 40.800 0.012 0.000 1.019 164 D HN 0.230 nan 8.370 nan 0.000 0.507 165 R N 0.593 121.098 120.500 0.009 0.000 2.472 165 R HA 0.263 4.602 4.340 -0.002 0.000 0.279 165 R C 0.175 176.477 176.300 0.004 0.000 0.953 165 R CA 0.060 56.164 56.100 0.007 0.000 1.088 165 R CB 0.546 30.852 30.300 0.010 0.000 1.197 165 R HN 0.422 nan 8.270 nan 0.000 0.536 166 K N -0.441 119.961 120.400 0.003 0.000 2.536 166 K HA 0.446 4.765 4.320 -0.002 0.000 0.269 166 K C -0.645 175.953 176.600 -0.004 0.000 0.965 166 K CA -0.954 55.332 56.287 -0.001 0.000 0.860 166 K CB 1.941 34.441 32.500 -0.001 0.000 1.423 166 K HN -0.339 nan 8.250 nan 0.000 0.438 167 R N 0.868 121.364 120.500 -0.007 0.000 2.490 167 R HA 0.432 4.771 4.340 -0.002 0.000 0.280 167 R C 0.592 176.881 176.300 -0.017 0.000 1.077 167 R CA 0.965 57.059 56.100 -0.010 0.000 1.065 167 R CB 0.514 30.808 30.300 -0.009 0.000 1.003 167 R HN 1.017 nan 8.270 nan 0.000 0.470 168 G N 3.504 112.290 108.800 -0.023 0.000 2.681 168 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.220 168 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.220 168 G C -2.633 172.239 174.900 -0.046 0.000 1.353 168 G CA -1.144 43.932 45.100 -0.040 0.000 0.872 168 G HN 0.420 nan 8.290 nan 0.000 0.557 169 P HA 0.299 nan 4.420 nan 0.000 0.261 169 P C 0.608 177.884 177.300 -0.039 0.000 1.173 169 P CA -0.250 62.804 63.100 -0.076 0.000 0.760 169 P CB 0.544 32.173 31.700 -0.118 0.000 0.783 170 V N 5.477 125.377 119.914 -0.024 0.000 2.694 170 V HA -0.038 4.080 4.120 -0.002 0.000 0.306 170 V C 0.781 176.876 176.094 0.000 0.000 1.054 170 V CA 0.698 62.997 62.300 -0.002 0.000 1.161 170 V CB -0.234 31.596 31.823 0.010 0.000 0.916 170 V HN 0.363 nan 8.190 nan 0.000 0.490 171 I N 4.188 124.765 120.570 0.011 0.000 2.441 171 I HA 0.344 4.512 4.170 -0.002 0.000 0.295 171 I C 0.692 176.826 176.117 0.029 0.000 0.994 171 I CA -0.187 61.122 61.300 0.015 0.000 1.144 171 I CB 1.802 39.812 38.000 0.016 0.000 1.314 171 I HN 0.813 nan 8.210 nan 0.000 0.445 172 T N 0.595 115.160 114.554 0.018 0.000 2.754 172 T HA 0.143 4.492 4.350 -0.002 0.000 0.286 172 T C 0.855 175.573 174.700 0.030 0.000 0.997 172 T CA -0.412 61.693 62.100 0.008 0.000 0.982 172 T CB 0.889 69.733 68.868 -0.041 0.000 1.027 172 T HN 0.472 nan 8.240 nan 0.000 0.529 173 D N 0.515 120.913 120.400 -0.004 0.000 2.265 173 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 173 D C 1.414 177.699 176.300 -0.025 0.000 0.977 173 D CA 0.956 54.944 54.000 -0.019 0.000 0.871 173 D CB -0.175 40.392 40.800 -0.388 0.000 0.925 173 D HN 0.545 nan 8.370 nan 0.000 0.485 174 N N -0.430 118.239 118.700 -0.052 0.000 2.280 174 N HA 0.097 4.836 4.740 -0.002 0.000 0.192 174 N C 1.272 176.782 175.510 -0.001 0.000 1.109 174 N CA 0.733 53.759 53.050 -0.039 0.000 0.855 174 N CB 1.270 39.712 38.487 -0.075 0.000 0.974 174 N HN 0.193 nan 8.380 nan 0.000 0.482 175 G N 0.875 109.686 108.800 0.018 0.000 2.141 175 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.242 175 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.242 175 G C -0.094 174.811 174.900 0.009 0.000 0.982 175 G CA -0.279 44.834 45.100 0.022 0.000 0.662 175 G HN 0.281 nan 8.290 nan 0.000 0.527 176 N N -0.483 118.218 118.700 0.001 0.000 2.483 176 N HA 0.743 5.481 4.740 -0.002 0.000 0.285 176 N C 0.640 176.153 175.510 0.006 0.000 1.210 176 N CA -0.497 52.554 53.050 0.002 0.000 0.931 176 N CB 0.766 39.251 38.487 -0.004 0.000 1.220 176 N HN 0.248 nan 8.380 nan 0.000 0.542 177 M N 0.506 120.113 119.600 0.012 0.000 2.369 177 M HA 0.475 4.953 4.480 -0.002 0.000 0.291 177 M C -0.222 176.098 176.300 0.034 0.000 1.178 177 M CA -0.333 54.971 55.300 0.007 0.000 0.996 177 M CB 0.936 33.526 32.600 -0.017 0.000 1.472 177 M HN 0.257 nan 8.290 nan 0.000 0.496 178 I N 1.341 121.931 120.570 0.033 0.000 2.447 178 I HA 0.404 4.573 4.170 -0.002 0.000 0.287 178 I C -1.061 175.081 176.117 0.042 0.000 1.023 178 I CA -0.294 61.044 61.300 0.063 0.000 1.083 178 I CB 1.583 39.627 38.000 0.073 0.000 1.245 178 I HN 0.500 nan 8.210 nan 0.000 0.434 179 I N 5.291 125.893 120.570 0.054 0.000 2.354 179 I HA 0.271 4.439 4.170 -0.002 0.000 0.292 179 I C -0.655 175.452 176.117 -0.017 0.000 0.989 179 I CA -0.541 60.786 61.300 0.045 0.000 1.188 179 I CB 1.178 39.230 38.000 0.086 0.000 1.342 179 I HN 0.444 nan 8.210 nan 0.000 0.457 180 D N 6.307 126.672 120.400 -0.058 0.000 2.232 180 D HA 0.307 4.946 4.640 -0.002 0.000 0.242 180 D C -0.744 175.453 176.300 -0.172 0.000 1.093 180 D CA -0.044 53.855 54.000 -0.168 0.000 0.845 180 D CB 2.839 43.493 40.800 -0.243 0.000 1.124 180 D HN 0.117 nan 8.370 nan 0.000 0.467 181 V N 4.111 123.894 119.914 -0.219 0.000 2.483 181 V HA 0.350 4.468 4.120 -0.002 0.000 0.297 181 V C -1.163 174.804 176.094 -0.212 0.000 1.027 181 V CA -0.720 61.501 62.300 -0.132 0.000 0.855 181 V CB 0.929 32.728 31.823 -0.040 0.000 0.995 181 V HN 0.297 nan 8.190 nan 0.000 0.424 182 F N 7.562 127.491 119.950 -0.036 0.000 2.472 182 F HA 0.577 5.103 4.527 -0.002 0.000 0.364 182 F C 0.610 176.407 175.800 -0.004 0.000 1.090 182 F CA 0.264 58.250 58.000 -0.023 0.000 1.188 182 F CB 0.934 39.920 39.000 -0.025 0.000 1.105 182 F HN 0.274 nan 8.300 nan 0.000 0.536 183 M N 2.608 122.305 119.600 0.162 0.000 2.550 183 M HA 0.262 4.741 4.480 -0.002 0.000 0.292 183 M C -0.702 175.664 176.300 0.109 0.000 1.221 183 M CA -1.069 54.296 55.300 0.108 0.000 0.873 183 M CB 2.129 34.764 32.600 0.059 0.000 1.727 183 M HN 0.292 nan 8.290 nan 0.000 0.459 184 N N 2.804 121.553 118.700 0.083 0.000 2.415 184 N HA 0.300 5.038 4.740 -0.002 0.000 0.250 184 N C -1.264 174.284 175.510 0.063 0.000 1.127 184 N CA 0.007 53.100 53.050 0.072 0.000 0.945 184 N CB 0.088 38.608 38.487 0.055 0.000 1.196 184 N HN 0.578 nan 8.380 nan 0.000 0.499 185 I N 3.250 123.863 120.570 0.072 0.000 2.329 185 I HA 0.045 4.214 4.170 -0.002 0.000 0.295 185 I C 0.725 176.884 176.117 0.070 0.000 1.109 185 I CA -0.306 61.034 61.300 0.067 0.000 1.297 185 I CB 0.586 38.634 38.000 0.079 0.000 1.433 185 I HN 0.349 nan 8.210 nan 0.000 0.509 186 D N 3.230 123.664 120.400 0.056 0.000 2.216 186 D HA -0.035 4.603 4.640 -0.002 0.000 0.208 186 D C 0.480 176.819 176.300 0.065 0.000 0.960 186 D CA 1.312 55.346 54.000 0.056 0.000 0.861 186 D CB 0.363 41.188 40.800 0.042 0.000 0.985 186 D HN 0.452 nan 8.370 nan 0.000 0.493 187 D N -0.460 119.970 120.400 0.050 0.000 2.402 187 D HA 0.354 4.992 4.640 -0.002 0.000 0.252 187 D C 0.499 176.796 176.300 -0.005 0.000 1.294 187 D CA -0.475 53.552 54.000 0.045 0.000 0.948 187 D CB 1.463 42.281 40.800 0.030 0.000 1.202 187 D HN -0.101 nan 8.370 nan 0.000 0.561 188 A N 4.076 126.872 122.820 -0.039 0.000 1.898 188 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 188 A C 2.184 179.614 177.584 -0.256 0.000 1.181 188 A CA 0.918 52.847 52.037 -0.179 0.000 0.620 188 A CB -0.412 18.372 19.000 -0.361 0.000 0.819 188 A HN 0.691 nan 8.150 nan 0.000 0.442 189 I N -0.635 119.746 120.570 -0.314 0.000 2.163 189 I HA -0.259 3.909 4.170 -0.002 0.000 0.243 189 I C 2.592 178.646 176.117 -0.105 0.000 1.085 189 I CA 1.898 63.066 61.300 -0.221 0.000 1.347 189 I CB -0.196 37.712 38.000 -0.153 0.000 1.044 189 I HN 0.395 nan 8.210 nan 0.000 0.408 190 E N 0.966 121.126 120.200 -0.066 0.000 2.072 190 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 190 E C 1.969 178.548 176.600 -0.035 0.000 0.985 190 E CA 1.120 57.498 56.400 -0.036 0.000 0.801 190 E CB -0.283 29.407 29.700 -0.016 0.000 0.750 190 E HN 0.272 nan 8.360 nan 0.000 0.452 191 L N 1.306 122.506 121.223 -0.038 0.000 2.046 191 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 191 L C 2.228 179.077 176.870 -0.035 0.000 1.077 191 L CA 2.245 57.068 54.840 -0.028 0.000 0.747 191 L CB -0.763 41.284 42.059 -0.019 0.000 0.896 191 L HN 0.304 nan 8.230 nan 0.000 0.432 192 E N -0.429 119.738 120.200 -0.054 0.000 2.058 192 E HA -0.297 4.051 4.350 -0.002 0.000 0.194 192 E C 2.118 178.693 176.600 -0.042 0.000 0.997 192 E CA 1.724 58.092 56.400 -0.052 0.000 0.801 192 E CB -0.035 29.625 29.700 -0.067 0.000 0.746 192 E HN 0.543 nan 8.360 nan 0.000 0.450 193 K N 0.222 120.600 120.400 -0.038 0.000 2.057 193 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 193 K C 2.220 178.807 176.600 -0.022 0.000 1.049 193 K CA 1.680 57.951 56.287 -0.027 0.000 0.931 193 K CB -0.084 32.401 32.500 -0.024 0.000 0.714 193 K HN 0.214 nan 8.250 nan 0.000 0.440 194 E N 0.704 120.892 120.200 -0.020 0.000 2.106 194 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 194 E C 2.095 178.687 176.600 -0.014 0.000 0.984 194 E CA 0.845 57.236 56.400 -0.015 0.000 0.806 194 E CB -0.080 29.613 29.700 -0.011 0.000 0.750 194 E HN 0.279 nan 8.360 nan 0.000 0.458 195 I N 1.762 122.322 120.570 -0.017 0.000 2.226 195 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 195 I C 1.931 178.040 176.117 -0.013 0.000 1.100 195 I CA 0.781 62.072 61.300 -0.014 0.000 1.374 195 I CB -0.257 37.733 38.000 -0.018 0.000 1.057 195 I HN 0.060 nan 8.210 nan 0.000 0.413 196 N N 0.831 119.519 118.700 -0.020 0.000 2.364 196 N HA -0.176 4.563 4.740 -0.002 0.000 0.183 196 N C 1.405 176.906 175.510 -0.016 0.000 1.022 196 N CA 1.019 54.057 53.050 -0.021 0.000 0.883 196 N CB -0.504 37.964 38.487 -0.032 0.000 0.965 196 N HN 0.284 nan 8.380 nan 0.000 0.438 197 N N 0.370 119.061 118.700 -0.014 0.000 2.336 197 N HA 0.150 4.889 4.740 -0.002 0.000 0.189 197 N C -0.435 175.069 175.510 -0.009 0.000 1.113 197 N CA -0.083 52.960 53.050 -0.012 0.000 0.858 197 N CB 0.158 38.638 38.487 -0.011 0.000 0.970 197 N HN 0.157 nan 8.380 nan 0.000 0.471 198 I N 2.027 122.592 120.570 -0.008 0.000 2.452 198 I HA 0.148 4.317 4.170 -0.002 0.000 0.287 198 I C -1.968 174.146 176.117 -0.004 0.000 1.079 198 I CA -1.785 59.511 61.300 -0.006 0.000 1.387 198 I CB 0.748 38.745 38.000 -0.005 0.000 1.404 198 I HN -0.069 nan 8.210 nan 0.000 0.522 199 P HA 0.071 nan 4.420 nan 0.000 0.264 199 P C 0.817 178.118 177.300 0.001 0.000 1.193 199 P CA 0.582 63.681 63.100 -0.003 0.000 0.763 199 P CB 0.734 32.431 31.700 -0.004 0.000 0.810 200 G N 1.453 110.256 108.800 0.005 0.000 2.234 200 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.235 200 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.235 200 G C 0.026 174.937 174.900 0.018 0.000 0.997 200 G CA -0.227 44.880 45.100 0.013 0.000 0.623 200 G HN 0.525 nan 8.290 nan 0.000 0.514 201 V N 1.896 121.817 119.914 0.013 0.000 2.455 201 V HA 0.382 4.501 4.120 -0.002 0.000 0.273 201 V C 1.707 177.805 176.094 0.007 0.000 1.045 201 V CA 0.233 62.543 62.300 0.017 0.000 0.976 201 V CB 1.464 33.295 31.823 0.013 0.000 0.993 201 V HN 0.157 nan 8.190 nan 0.000 0.475 202 V N 3.366 123.286 119.914 0.010 0.000 2.331 202 V HA 0.130 4.249 4.120 -0.002 0.000 0.242 202 V C 0.619 176.702 176.094 -0.018 0.000 1.034 202 V CA 1.244 63.538 62.300 -0.012 0.000 1.027 202 V CB 0.086 31.895 31.823 -0.024 0.000 0.667 202 V HN 0.940 nan 8.190 nan 0.000 0.457 203 E N -0.356 119.855 120.200 0.018 0.000 2.396 203 E HA 0.372 4.721 4.350 -0.002 0.000 0.280 203 E C -1.314 175.381 176.600 0.159 0.000 1.065 203 E CA -0.655 55.762 56.400 0.029 0.000 0.831 203 E CB 1.462 31.145 29.700 -0.029 0.000 1.272 203 E HN 0.485 nan 8.360 nan 0.000 0.443 204 N N -0.348 118.403 118.700 0.085 0.000 2.380 204 N HA 0.569 5.308 4.740 -0.002 0.000 0.290 204 N C 0.523 176.006 175.510 -0.044 0.000 1.236 204 N CA -0.542 52.508 53.050 -0.001 0.000 0.780 204 N CB 1.623 40.086 38.487 -0.040 0.000 1.438 204 N HN 0.416 nan 8.380 nan 0.000 0.491 205 G N -0.397 108.272 108.800 -0.219 0.000 2.848 205 G HA2 0.091 4.050 3.960 -0.002 0.000 0.208 205 G HA3 0.091 4.050 3.960 -0.002 0.000 0.208 205 G C 0.239 175.294 174.900 0.257 0.000 1.152 205 G CA -0.107 44.994 45.100 0.003 0.000 0.789 205 G HN 0.567 nan 8.290 nan 0.000 0.531 206 I N 0.966 121.618 120.570 0.137 0.000 2.533 206 I HA 0.189 4.358 4.170 -0.002 0.000 0.284 206 I C -0.562 175.724 176.117 0.281 0.000 1.109 206 I CA 0.188 61.592 61.300 0.173 0.000 1.412 206 I CB 0.492 38.512 38.000 0.033 0.000 1.396 206 I HN -0.091 nan 8.210 nan 0.000 0.543 207 F N 3.755 123.764 119.950 0.099 0.000 2.493 207 F HA 0.253 4.778 4.527 -0.003 0.000 0.329 207 F C 0.966 176.899 175.800 0.221 0.000 1.126 207 F CA -0.610 57.541 58.000 0.252 0.000 0.937 207 F CB 1.955 41.162 39.000 0.345 0.000 1.146 207 F HN 0.490 nan 8.300 nan 0.000 0.442 208 T N -1.515 113.230 114.554 0.318 0.000 3.091 208 T HA 0.271 4.620 4.350 -0.002 0.000 0.277 208 T C 0.026 174.811 174.700 0.141 0.000 0.996 208 T CA -0.373 61.783 62.100 0.093 0.000 0.897 208 T CB -0.115 68.561 68.868 -0.320 0.000 1.109 208 T HN 0.357 nan 8.240 nan 0.000 0.534 209 K N 1.459 121.906 120.400 0.079 0.000 2.425 209 K HA 0.701 5.020 4.320 -0.002 0.000 0.259 209 K C -1.632 175.145 176.600 0.295 0.000 0.978 209 K CA -0.674 55.609 56.287 -0.007 0.000 0.883 209 K CB 2.625 34.848 32.500 -0.462 0.000 1.110 209 K HN 0.114 nan 8.250 nan 0.000 0.436 210 V N 2.467 122.479 119.914 0.163 0.000 2.925 210 V HA 0.199 4.318 4.120 -0.002 0.000 0.311 210 V C -0.426 175.632 176.094 -0.059 0.000 1.104 210 V CA -0.460 61.824 62.300 -0.027 0.000 0.954 210 V CB 2.065 33.754 31.823 -0.224 0.000 1.022 210 V HN 0.742 nan 8.190 nan 0.000 0.427 211 D N 3.076 123.405 120.400 -0.119 0.000 2.269 211 D HA 0.135 4.773 4.640 -0.002 0.000 0.220 211 D C 0.166 176.393 176.300 -0.122 0.000 0.962 211 D CA 0.868 54.816 54.000 -0.086 0.000 0.884 211 D CB 0.474 41.239 40.800 -0.057 0.000 1.023 211 D HN 0.720 nan 8.370 nan 0.000 0.484 212 K N -0.442 119.847 120.400 -0.186 0.000 2.556 212 K HA 0.566 4.884 4.320 -0.002 0.000 0.274 212 K C -1.449 175.029 176.600 -0.204 0.000 0.966 212 K CA -0.821 55.371 56.287 -0.158 0.000 0.865 212 K CB 2.467 34.902 32.500 -0.109 0.000 1.444 212 K HN -0.280 nan 8.250 nan 0.000 0.433 213 V N 2.207 122.031 119.914 -0.150 0.000 2.444 213 V HA 0.321 4.439 4.120 -0.002 0.000 0.294 213 V C -1.049 174.991 176.094 -0.090 0.000 1.022 213 V CA -0.908 61.306 62.300 -0.143 0.000 0.850 213 V CB 1.262 33.006 31.823 -0.131 0.000 0.992 213 V HN 0.568 nan 8.190 nan 0.000 0.426 214 L N 5.892 127.073 121.223 -0.070 0.000 2.264 214 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 214 L C -0.110 176.739 176.870 -0.034 0.000 1.044 214 L CA 0.110 54.929 54.840 -0.034 0.000 0.807 214 L CB 1.690 43.749 42.059 -0.001 0.000 1.192 214 L HN 0.434 nan 8.230 nan 0.000 0.425 215 V N 2.497 122.394 119.914 -0.029 0.000 2.384 215 V HA 0.602 4.721 4.120 -0.002 0.000 0.287 215 V C 0.655 176.739 176.094 -0.017 0.000 1.020 215 V CA -0.873 61.410 62.300 -0.028 0.000 0.850 215 V CB 1.439 33.242 31.823 -0.033 0.000 0.987 215 V HN 0.836 nan 8.190 nan 0.000 0.436 216 G N 3.070 111.862 108.800 -0.014 0.000 2.351 216 G HA2 0.523 4.482 3.960 -0.002 0.000 0.287 216 G HA3 0.523 4.482 3.960 -0.002 0.000 0.287 216 G C 0.161 175.055 174.900 -0.010 0.000 1.159 216 G CA 0.157 45.252 45.100 -0.009 0.000 0.929 216 G HN 0.831 nan 8.290 nan 0.000 0.435 217 T N -0.427 114.122 114.554 -0.009 0.000 2.930 217 T HA 0.408 4.757 4.350 -0.002 0.000 0.290 217 T C 1.214 175.911 174.700 -0.006 0.000 1.052 217 T CA -0.892 61.203 62.100 -0.008 0.000 1.017 217 T CB 2.111 70.973 68.868 -0.010 0.000 1.137 217 T HN 0.339 nan 8.240 nan 0.000 0.511 218 K N 0.141 120.538 120.400 -0.005 0.000 2.127 218 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 218 K C 1.895 178.492 176.600 -0.004 0.000 1.047 218 K CA 1.337 57.621 56.287 -0.004 0.000 0.927 218 K CB -0.045 32.453 32.500 -0.003 0.000 0.716 218 K HN 0.372 nan 8.250 nan 0.000 0.450 219 K N -0.508 119.890 120.400 -0.005 0.000 2.167 219 K HA 0.067 4.386 4.320 -0.002 0.000 0.203 219 K C 1.248 177.846 176.600 -0.005 0.000 1.052 219 K CA 0.939 57.224 56.287 -0.005 0.000 0.956 219 K CB 0.575 33.071 32.500 -0.006 0.000 0.735 219 K HN 0.349 nan 8.250 nan 0.000 0.451 220 G N -0.731 108.067 108.800 -0.005 0.000 2.455 220 G HA2 0.161 4.120 3.960 -0.002 0.000 0.223 220 G HA3 0.161 4.120 3.960 -0.002 0.000 0.223 220 G C -1.682 173.215 174.900 -0.004 0.000 1.226 220 G CA -0.581 44.517 45.100 -0.004 0.000 0.948 220 G HN -0.159 nan 8.290 nan 0.000 0.478 221 V N 1.516 121.428 119.914 -0.003 0.000 2.448 221 V HA 0.622 4.741 4.120 -0.002 0.000 0.295 221 V C -0.083 176.008 176.094 -0.006 0.000 1.025 221 V CA -0.514 61.784 62.300 -0.003 0.000 0.859 221 V CB 1.311 33.136 31.823 0.003 0.000 0.988 221 V HN 0.993 nan 8.190 nan 0.000 0.431 222 K N 2.111 122.505 120.400 -0.011 0.000 2.207 222 K HA 0.703 5.022 4.320 -0.002 0.000 0.255 222 K C -0.667 175.920 176.600 -0.021 0.000 0.941 222 K CA -0.432 55.846 56.287 -0.015 0.000 0.825 222 K CB 1.938 34.427 32.500 -0.018 0.000 1.119 222 K HN 0.470 nan 8.250 nan 0.000 0.430 223 T N 4.264 118.806 114.554 -0.022 0.000 2.743 223 T HA 0.292 4.641 4.350 -0.002 0.000 0.293 223 T C -0.278 174.398 174.700 -0.039 0.000 0.945 223 T CA -0.620 61.462 62.100 -0.030 0.000 1.030 223 T CB 0.169 69.023 68.868 -0.023 0.000 0.912 223 T HN 0.394 nan 8.240 nan 0.000 0.483 224 L N 5.358 126.549 121.223 -0.053 0.000 2.282 224 L HA 0.630 4.969 4.340 -0.002 0.000 0.288 224 L C 0.227 177.056 176.870 -0.069 0.000 1.033 224 L CA -0.737 54.067 54.840 -0.059 0.000 0.807 224 L CB 0.798 42.817 42.059 -0.066 0.000 1.209 224 L HN 0.614 nan 8.230 nan 0.000 0.423 225 K N 3.072 123.435 120.400 -0.061 0.000 2.562 225 K HA 0.732 5.051 4.320 -0.002 0.000 0.267 225 K C -1.425 175.141 176.600 -0.056 0.000 0.938 225 K CA -1.077 55.172 56.287 -0.063 0.000 0.840 225 K CB 2.566 35.032 32.500 -0.057 0.000 1.390 225 K HN 0.246 nan 8.250 nan 0.000 0.428 226 K N 0.000 120.365 120.400 -0.058 0.000 2.780 226 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 226 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 226 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543