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 1tqj_1_B DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNAXXHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNXXXXXXSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR PE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.017 0.000 0.988 3 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 3 K CB 0.000 32.188 32.500 -0.520 0.000 1.064 4 N N 2.314 121.100 118.700 0.142 0.000 2.508 4 N HA 0.368 5.108 4.740 0.001 0.000 0.285 4 N C 0.061 175.680 175.510 0.181 0.000 1.144 4 N CA -0.449 52.677 53.050 0.127 0.000 0.978 4 N CB 0.862 39.410 38.487 0.101 0.000 1.180 4 N HN 0.426 nan 8.380 nan 0.000 0.484 5 I N 1.153 121.775 120.570 0.087 0.000 2.741 5 I HA -0.079 4.092 4.170 0.001 0.000 0.288 5 I C 0.261 176.342 176.117 -0.060 0.000 1.192 5 I CA 0.175 61.500 61.300 0.041 0.000 1.426 5 I CB 0.217 38.214 38.000 -0.005 0.000 1.367 5 I HN -0.018 nan 8.210 nan 0.000 0.563 6 V N 7.905 127.697 119.914 -0.203 0.000 2.481 6 V HA 0.316 4.436 4.120 0.001 0.000 0.286 6 V C 0.061 175.863 176.094 -0.487 0.000 1.042 6 V CA -0.538 61.437 62.300 -0.541 0.000 0.928 6 V CB 1.928 32.992 31.823 -1.265 0.000 0.986 6 V HN 0.385 nan 8.190 nan 0.000 0.462 7 V N 4.059 123.713 119.914 -0.433 0.000 2.448 7 V HA 0.742 4.863 4.120 0.001 0.000 0.295 7 V C 0.227 176.114 176.094 -0.344 0.000 1.025 7 V CA -0.496 61.603 62.300 -0.336 0.000 0.859 7 V CB 1.603 33.298 31.823 -0.214 0.000 0.988 7 V HN 0.948 nan 8.190 nan 0.000 0.431 8 A N 6.864 129.520 122.820 -0.274 0.000 2.709 8 A HA 0.766 5.087 4.320 0.001 0.000 0.332 8 A C -2.810 174.774 177.584 0.000 0.000 1.241 8 A CA -1.613 50.368 52.037 -0.093 0.000 0.782 8 A CB 0.590 19.583 19.000 -0.011 0.000 1.109 8 A HN 0.608 nan 8.150 nan 0.000 0.472 9 P HA 0.057 nan 4.420 nan 0.000 0.268 9 P C 0.200 177.661 177.300 0.269 0.000 1.204 9 P CA 0.352 63.482 63.100 0.049 0.000 0.768 9 P CB 0.974 32.592 31.700 -0.137 0.000 0.842 10 S N 3.269 119.150 115.700 0.301 0.000 2.405 10 S HA 0.133 4.603 4.470 0.001 0.000 0.291 10 S C 1.275 176.036 174.600 0.269 0.000 1.137 10 S CA -0.461 57.933 58.200 0.324 0.000 1.061 10 S CB -0.739 62.621 63.200 0.266 0.000 1.001 10 S HN 0.291 nan 8.310 nan 0.000 0.507 11 I N 6.344 127.004 120.570 0.151 0.000 2.700 11 I HA -0.059 4.111 4.170 0.001 0.000 0.261 11 I C 1.763 177.840 176.117 -0.068 0.000 1.219 11 I CA 1.006 62.224 61.300 -0.136 0.000 1.463 11 I CB -0.194 37.769 38.000 -0.063 0.000 1.092 11 I HN 0.759 nan 8.210 nan 0.000 0.452 12 L N -0.733 120.576 121.223 0.144 0.000 2.187 12 L HA -0.216 4.124 4.340 0.001 0.000 0.213 12 L C 2.044 179.028 176.870 0.190 0.000 1.100 12 L CA 1.251 56.234 54.840 0.238 0.000 0.765 12 L CB -0.554 41.591 42.059 0.142 0.000 0.904 12 L HN 0.178 nan 8.230 nan 0.000 0.437 13 S N -0.804 114.910 115.700 0.023 0.000 2.575 13 S HA 0.246 4.716 4.470 0.001 0.000 0.215 13 S C 0.831 175.294 174.600 -0.229 0.000 0.966 13 S CA 0.042 58.244 58.200 0.003 0.000 0.911 13 S CB 0.099 63.391 63.200 0.154 0.000 0.780 13 S HN 0.364 nan 8.310 nan 0.000 0.514 14 A N 1.550 123.956 122.820 -0.691 0.000 2.259 14 A HA 0.398 4.719 4.320 0.001 0.000 0.278 14 A C -0.001 177.321 177.584 -0.437 0.000 1.107 14 A CA -0.483 50.972 52.037 -0.970 0.000 0.828 14 A CB 0.146 18.253 19.000 -1.487 0.000 1.111 14 A HN 0.174 nan 8.150 nan 0.000 0.498 15 D N 0.163 120.383 120.400 -0.301 0.000 2.374 15 D HA 0.202 4.843 4.640 0.001 0.000 0.240 15 D C 0.034 176.214 176.300 -0.199 0.000 1.229 15 D CA -0.030 53.898 54.000 -0.120 0.000 0.895 15 D CB -0.378 40.411 40.800 -0.018 0.000 1.046 15 D HN 0.331 nan 8.370 nan 0.000 0.498 16 F N 1.437 121.347 119.950 -0.066 0.000 2.641 16 F HA -0.118 4.410 4.527 0.001 0.000 0.298 16 F C 2.609 178.392 175.800 -0.028 0.000 1.146 16 F CA 0.627 58.594 58.000 -0.054 0.000 1.464 16 F CB -0.007 38.961 39.000 -0.054 0.000 1.101 16 F HN 0.381 nan 8.300 nan 0.000 0.585 17 S N 0.203 115.963 115.700 0.099 0.000 2.481 17 S HA -0.031 4.440 4.470 0.001 0.000 0.231 17 S C 1.205 175.821 174.600 0.026 0.000 0.996 17 S CA 0.355 58.592 58.200 0.061 0.000 0.942 17 S CB -0.130 63.099 63.200 0.048 0.000 0.768 17 S HN 0.434 nan 8.310 nan 0.000 0.520 18 R N -0.072 120.423 120.500 -0.009 0.000 2.648 18 R HA 0.343 4.684 4.340 0.001 0.000 0.341 18 R C 0.216 176.482 176.300 -0.057 0.000 1.154 18 R CA -0.217 55.873 56.100 -0.017 0.000 1.228 18 R CB 0.256 30.555 30.300 -0.003 0.000 1.311 18 R HN 0.182 nan 8.270 nan 0.000 0.659 19 L N 0.721 121.888 121.223 -0.093 0.000 2.042 19 L HA -0.027 4.313 4.340 0.001 0.000 0.210 19 L C 2.041 178.864 176.870 -0.078 0.000 1.076 19 L CA 2.341 57.079 54.840 -0.170 0.000 0.749 19 L CB -0.606 41.361 42.059 -0.153 0.000 0.893 19 L HN 0.429 nan 8.230 nan 0.000 0.432 20 G N -1.173 107.610 108.800 -0.029 0.000 2.476 20 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 20 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 20 G C 1.452 176.360 174.900 0.013 0.000 1.164 20 G CA 0.876 45.975 45.100 -0.002 0.000 0.768 20 G HN 0.539 nan 8.290 nan 0.000 0.560 21 E N 0.189 120.397 120.200 0.014 0.000 2.077 21 E HA -0.117 4.233 4.350 0.001 0.000 0.193 21 E C 2.514 179.159 176.600 0.075 0.000 0.989 21 E CA 0.954 57.374 56.400 0.033 0.000 0.800 21 E CB -0.048 29.668 29.700 0.025 0.000 0.746 21 E HN 0.427 nan 8.360 nan 0.000 0.452 22 E N 0.496 120.740 120.200 0.073 0.000 2.106 22 E HA -0.150 4.200 4.350 0.001 0.000 0.192 22 E C 2.187 178.907 176.600 0.200 0.000 0.984 22 E CA 0.599 57.104 56.400 0.174 0.000 0.806 22 E CB -0.002 29.707 29.700 0.016 0.000 0.750 22 E HN 0.271 nan 8.360 nan 0.000 0.458 23 I N 1.307 121.932 120.570 0.091 0.000 2.202 23 I HA -0.233 3.937 4.170 0.001 0.000 0.242 23 I C 2.512 178.691 176.117 0.103 0.000 1.091 23 I CA 1.101 62.458 61.300 0.095 0.000 1.368 23 I CB -0.840 37.188 38.000 0.046 0.000 1.058 23 I HN 0.088 nan 8.210 nan 0.000 0.410 24 K N 1.198 121.648 120.400 0.082 0.000 2.032 24 K HA -0.186 4.135 4.320 0.001 0.000 0.209 24 K C 2.215 178.869 176.600 0.090 0.000 1.048 24 K CA 1.819 58.148 56.287 0.070 0.000 0.927 24 K CB -0.062 32.467 32.500 0.049 0.000 0.712 24 K HN 0.240 nan 8.250 nan 0.000 0.441 25 A N 0.470 123.366 122.820 0.128 0.000 1.877 25 A HA -0.131 4.189 4.320 0.001 0.000 0.216 25 A C 2.256 179.974 177.584 0.224 0.000 1.186 25 A CA 1.730 53.860 52.037 0.155 0.000 0.620 25 A CB -0.767 18.340 19.000 0.177 0.000 0.822 25 A HN 0.254 nan 8.150 nan 0.000 0.443 26 V N 0.397 120.459 119.914 0.246 0.000 2.548 26 V HA -0.153 3.967 4.120 0.001 0.000 0.249 26 V C 2.233 178.364 176.094 0.062 0.000 1.055 26 V CA 2.500 64.870 62.300 0.117 0.000 1.065 26 V CB -0.351 31.458 31.823 -0.024 0.000 0.681 26 V HN 0.720 nan 8.190 nan 0.000 0.462 27 D N 0.294 120.742 120.400 0.080 0.000 2.077 27 D HA -0.214 4.427 4.640 0.001 0.000 0.196 27 D C 2.052 178.380 176.300 0.048 0.000 0.986 27 D CA 2.011 56.048 54.000 0.060 0.000 0.829 27 D CB -0.211 40.627 40.800 0.065 0.000 0.983 27 D HN 0.600 nan 8.370 nan 0.000 0.453 28 E N -0.143 120.088 120.200 0.052 0.000 2.209 28 E HA -0.105 4.245 4.350 0.001 0.000 0.196 28 E C 1.914 178.533 176.600 0.032 0.000 0.993 28 E CA 0.935 57.358 56.400 0.037 0.000 0.819 28 E CB -0.156 29.564 29.700 0.033 0.000 0.745 28 E HN 0.352 nan 8.360 nan 0.000 0.477 29 A N 0.081 122.929 122.820 0.047 0.000 2.209 29 A HA 0.154 4.474 4.320 0.001 0.000 0.212 29 A C 1.729 179.319 177.584 0.010 0.000 1.158 29 A CA 1.004 53.065 52.037 0.039 0.000 0.742 29 A CB -0.240 18.815 19.000 0.091 0.000 0.790 29 A HN 0.360 nan 8.150 nan 0.000 0.472 30 G N -2.505 106.298 108.800 0.005 0.000 2.168 30 G HA2 0.181 4.141 3.960 0.001 0.000 0.197 30 G HA3 0.181 4.141 3.960 0.001 0.000 0.197 30 G C 0.359 175.240 174.900 -0.033 0.000 0.997 30 G CA 0.050 45.143 45.100 -0.011 0.000 0.658 30 G HN 1.526 nan 8.290 nan 0.000 0.513 31 A N 0.426 123.225 122.820 -0.035 0.000 2.540 31 A HA 0.469 4.790 4.320 0.001 0.000 0.239 31 A C 1.291 178.858 177.584 -0.028 0.000 1.061 31 A CA 1.049 53.053 52.037 -0.055 0.000 0.758 31 A CB 0.248 19.228 19.000 -0.034 0.000 0.991 31 A HN 0.306 nan 8.150 nan 0.000 0.502 32 D N 1.080 121.424 120.400 -0.094 0.000 2.103 32 D HA -0.033 4.607 4.640 0.001 0.000 0.199 32 D C -0.151 176.270 176.300 0.203 0.000 0.978 32 D CA 1.282 55.245 54.000 -0.062 0.000 0.829 32 D CB 0.118 40.701 40.800 -0.362 0.000 0.981 32 D HN 0.682 nan 8.370 nan 0.000 0.464 33 W N 0.201 121.457 121.300 -0.074 0.000 2.975 33 W HA 0.462 5.122 4.660 0.001 0.000 0.342 33 W C -0.469 176.046 176.519 -0.006 0.000 1.168 33 W CA -1.058 56.254 57.345 -0.055 0.000 1.141 33 W CB 0.599 30.003 29.460 -0.093 0.000 1.445 33 W HN -0.307 nan 8.180 nan 0.000 0.560 34 I N 1.914 122.642 120.570 0.262 0.000 2.339 34 I HA 0.134 4.305 4.170 0.001 0.000 0.290 34 I C -0.327 175.926 176.117 0.227 0.000 0.994 34 I CA -0.866 60.557 61.300 0.205 0.000 1.191 34 I CB 0.545 38.629 38.000 0.140 0.000 1.343 34 I HN 0.409 nan 8.210 nan 0.000 0.458 35 H N 5.752 124.913 119.070 0.152 0.000 2.517 35 H HA 0.598 5.155 4.556 0.001 0.000 0.317 35 H C -1.170 174.231 175.328 0.121 0.000 1.080 35 H CA -0.299 55.834 56.048 0.142 0.000 1.301 35 H CB 1.305 31.152 29.762 0.141 0.000 1.425 35 H HN 0.295 nan 8.280 nan 0.000 0.471 36 V N 6.108 125.790 119.914 -0.387 0.000 2.376 36 V HA 0.163 4.284 4.120 0.001 0.000 0.287 36 V C -0.598 175.318 176.094 -0.297 0.000 1.015 36 V CA -0.938 61.244 62.300 -0.196 0.000 0.834 36 V CB 1.378 33.148 31.823 -0.088 0.000 1.001 36 V HN 0.847 nan 8.190 nan 0.000 0.428 37 D N 4.049 124.375 120.400 -0.123 0.000 2.347 37 D HA 0.317 4.958 4.640 0.001 0.000 0.235 37 D C -0.359 175.866 176.300 -0.125 0.000 1.149 37 D CA -0.026 53.918 54.000 -0.093 0.000 0.850 37 D CB 2.445 43.290 40.800 0.074 0.000 1.061 37 D HN 0.256 nan 8.370 nan 0.000 0.487 38 V N 4.378 124.161 119.914 -0.219 0.000 2.364 38 V HA 0.354 4.474 4.120 0.001 0.000 0.272 38 V C 0.388 176.376 176.094 -0.178 0.000 1.036 38 V CA -0.270 61.921 62.300 -0.181 0.000 0.880 38 V CB 1.007 32.664 31.823 -0.278 0.000 0.991 38 V HN 0.402 nan 8.190 nan 0.000 0.460 39 M N 4.263 123.798 119.600 -0.108 0.000 2.395 39 M HA 0.434 4.914 4.480 0.001 0.000 0.307 39 M C -0.319 175.949 176.300 -0.053 0.000 1.091 39 M CA -0.633 54.620 55.300 -0.077 0.000 0.919 39 M CB 2.338 34.902 32.600 -0.059 0.000 1.662 39 M HN 0.729 nan 8.290 nan 0.000 0.440 40 D N 0.064 120.449 120.400 -0.026 0.000 2.398 40 D HA 0.199 4.840 4.640 0.001 0.000 0.210 40 D C 1.125 177.421 176.300 -0.008 0.000 1.094 40 D CA 0.470 54.458 54.000 -0.020 0.000 0.839 40 D CB 0.321 41.119 40.800 -0.002 0.000 0.963 40 D HN 0.957 nan 8.370 nan 0.000 0.506 41 G N 0.765 109.560 108.800 -0.008 0.000 2.184 41 G HA2 -0.360 3.600 3.960 0.001 0.000 0.264 41 G HA3 -0.360 3.600 3.960 0.001 0.000 0.264 41 G C 1.284 176.183 174.900 -0.002 0.000 0.975 41 G CA 0.562 45.655 45.100 -0.012 0.000 0.642 41 G HN 0.374 nan 8.290 nan 0.000 0.536 42 R N -1.465 119.050 120.500 0.026 0.000 2.125 42 R HA 0.328 4.669 4.340 0.001 0.000 0.195 42 R C 2.089 178.424 176.300 0.057 0.000 1.138 42 R CA 0.758 56.882 56.100 0.041 0.000 1.123 42 R CB -0.814 29.526 30.300 0.068 0.000 1.049 42 R HN 0.400 nan 8.270 nan 0.000 0.503 43 F N 2.379 122.288 119.950 -0.068 0.000 2.234 43 F HA -0.046 4.482 4.527 0.000 0.000 0.299 43 F C 0.794 176.525 175.800 -0.116 0.000 1.087 43 F CA 0.466 58.404 58.000 -0.103 0.000 1.340 43 F CB 0.430 39.341 39.000 -0.149 0.000 1.031 43 F HN -0.211 nan 8.300 nan 0.000 0.500 44 V N -3.097 116.771 119.914 -0.077 0.000 3.078 44 V HA 0.486 4.606 4.120 0.001 0.000 0.311 44 V C -2.632 173.421 176.094 -0.069 0.000 1.138 44 V CA -1.901 60.323 62.300 -0.128 0.000 1.007 44 V CB 1.502 33.281 31.823 -0.075 0.000 1.045 44 V HN -0.082 nan 8.190 nan 0.000 0.432 45 P HA 0.325 nan 4.420 nan 0.000 0.214 45 P C -0.749 176.527 177.300 -0.039 0.000 1.807 45 P CA 0.419 63.488 63.100 -0.052 0.000 0.921 45 P CB -0.313 31.354 31.700 -0.055 0.000 1.835 46 N N 0.402 119.081 118.700 -0.036 0.000 2.504 46 N HA 0.390 5.130 4.740 0.001 0.000 0.268 46 N C -1.601 173.886 175.510 -0.039 0.000 1.184 46 N CA -0.666 52.362 53.050 -0.036 0.000 0.875 46 N CB 1.353 39.821 38.487 -0.033 0.000 1.630 46 N HN -0.141 nan 8.380 nan 0.000 0.486 47 I N 1.476 122.017 120.570 -0.048 0.000 2.404 47 I HA 0.396 4.567 4.170 0.001 0.000 0.293 47 I C 1.086 177.157 176.117 -0.077 0.000 0.992 47 I CA -0.396 60.870 61.300 -0.057 0.000 1.149 47 I CB 1.972 39.939 38.000 -0.055 0.000 1.315 47 I HN 0.780 nan 8.210 nan 0.000 0.446 48 T N 3.852 118.355 114.554 -0.084 0.000 3.330 48 T HA 0.528 4.879 4.350 0.001 0.000 0.185 48 T C 0.181 174.805 174.700 -0.128 0.000 0.874 48 T CA -0.129 61.903 62.100 -0.113 0.000 1.268 48 T CB 0.281 69.095 68.868 -0.090 0.000 1.866 48 T HN 0.508 nan 8.240 nan 0.000 0.395 49 I N -0.503 120.017 120.570 -0.083 0.000 2.827 49 I HA 0.861 5.032 4.170 0.001 0.000 0.298 49 I C -0.115 176.020 176.117 0.030 0.000 1.235 49 I CA -1.452 59.816 61.300 -0.053 0.000 1.021 49 I CB 2.005 39.980 38.000 -0.042 0.000 1.259 49 I HN 0.620 nan 8.210 nan 0.000 0.427 50 G N 2.985 111.801 108.800 0.027 0.000 2.971 50 G HA2 0.612 4.572 3.960 0.001 0.000 0.235 50 G HA3 0.612 4.572 3.960 0.001 0.000 0.235 50 G C -2.311 172.581 174.900 -0.014 0.000 1.351 50 G CA -1.492 43.645 45.100 0.062 0.000 1.039 50 G HN 0.456 nan 8.290 nan 0.000 0.563 51 P HA -0.063 nan 4.420 nan 0.000 0.217 51 P C 2.397 179.592 177.300 -0.174 0.000 1.148 51 P CA 2.224 65.018 63.100 -0.510 0.000 0.828 51 P CB -0.216 31.033 31.700 -0.752 0.000 0.783 52 L N -1.167 119.982 121.223 -0.124 0.000 2.081 52 L HA -0.194 4.146 4.340 0.001 0.000 0.212 52 L C 2.342 179.208 176.870 -0.008 0.000 1.080 52 L CA 2.192 56.997 54.840 -0.058 0.000 0.754 52 L CB -2.170 39.859 42.059 -0.050 0.000 0.893 52 L HN -0.038 nan 8.230 nan 0.000 0.433 53 I N -0.763 119.821 120.570 0.023 0.000 2.406 53 I HA -0.120 4.051 4.170 0.001 0.000 0.249 53 I C 2.657 178.820 176.117 0.077 0.000 1.122 53 I CA 1.232 62.576 61.300 0.074 0.000 1.431 53 I CB -1.017 37.055 38.000 0.119 0.000 1.087 53 I HN 0.256 nan 8.210 nan 0.000 0.424 54 V N 1.442 121.407 119.914 0.086 0.000 2.287 54 V HA -0.309 3.812 4.120 0.001 0.000 0.248 54 V C 2.368 178.489 176.094 0.045 0.000 1.053 54 V CA 2.321 64.675 62.300 0.089 0.000 1.027 54 V CB -0.776 31.143 31.823 0.161 0.000 0.646 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 D N 0.248 120.657 120.400 0.014 0.000 2.144 55 D HA -0.150 4.490 4.640 0.001 0.000 0.199 55 D C 2.089 178.396 176.300 0.012 0.000 0.984 55 D CA 1.477 55.478 54.000 0.002 0.000 0.834 55 D CB -0.155 40.633 40.800 -0.020 0.000 0.955 55 D HN 0.375 nan 8.370 nan 0.000 0.465 56 A N 0.581 123.413 122.820 0.019 0.000 1.902 56 A HA -0.109 4.211 4.320 0.001 0.000 0.217 56 A C 2.443 180.042 177.584 0.024 0.000 1.181 56 A CA 1.697 53.748 52.037 0.023 0.000 0.623 56 A CB -0.998 18.023 19.000 0.035 0.000 0.818 56 A HN 0.584 nan 8.150 nan 0.000 0.443 57 I N -3.485 117.104 120.570 0.031 0.000 2.852 57 I HA 0.063 4.234 4.170 0.001 0.000 0.264 57 I C 2.202 178.335 176.117 0.028 0.000 1.179 57 I CA 1.447 62.764 61.300 0.028 0.000 1.480 57 I CB -0.246 37.773 38.000 0.032 0.000 1.111 57 I HN 0.162 nan 8.210 nan 0.000 0.441 58 R N 2.830 123.346 120.500 0.027 0.000 2.091 58 R HA -0.059 4.282 4.340 0.001 0.000 0.238 58 R C -0.611 175.701 176.300 0.020 0.000 1.136 58 R CA 2.114 58.228 56.100 0.023 0.000 0.959 58 R CB -1.892 28.420 30.300 0.020 0.000 0.856 58 R HN 0.347 nan 8.270 nan 0.000 0.437 59 P HA -0.019 nan 4.420 nan 0.000 0.242 59 P C 0.473 177.784 177.300 0.019 0.000 1.197 59 P CA 0.955 64.065 63.100 0.016 0.000 0.765 59 P CB 0.094 31.802 31.700 0.013 0.000 0.936 60 L N -2.096 119.140 121.223 0.022 0.000 2.585 60 L HA 0.221 4.561 4.340 0.001 0.000 0.226 60 L C 0.955 177.843 176.870 0.030 0.000 1.113 60 L CA 0.385 55.239 54.840 0.024 0.000 0.876 60 L CB 0.169 42.242 42.059 0.024 0.000 1.072 60 L HN -0.016 nan 8.230 nan 0.000 0.468 61 T N -1.406 113.167 114.554 0.032 0.000 2.889 61 T HA 0.278 4.628 4.350 0.001 0.000 0.315 61 T C -0.012 174.708 174.700 0.033 0.000 1.291 61 T CA -0.572 61.550 62.100 0.037 0.000 1.028 61 T CB 1.608 70.504 68.868 0.048 0.000 1.235 61 T HN -0.203 nan 8.240 nan 0.000 0.491 62 K N 1.664 122.085 120.400 0.035 0.000 2.374 62 K HA 0.254 4.574 4.320 0.001 0.000 0.196 62 K C 0.633 177.255 176.600 0.036 0.000 1.023 62 K CA 0.040 56.345 56.287 0.031 0.000 1.103 62 K CB 0.233 32.751 32.500 0.030 0.000 0.848 62 K HN 0.423 nan 8.250 nan 0.000 0.528 63 K N 1.518 121.948 120.400 0.050 0.000 2.276 63 K HA 0.085 4.406 4.320 0.001 0.000 0.259 63 K C 0.119 176.744 176.600 0.042 0.000 1.001 63 K CA 0.093 56.422 56.287 0.070 0.000 0.927 63 K CB 0.181 32.741 32.500 0.100 0.000 0.969 63 K HN -0.116 nan 8.250 nan 0.000 0.490 64 T N 2.579 117.148 114.554 0.026 0.000 2.871 64 T HA 0.047 4.397 4.350 0.001 0.000 0.296 64 T C 0.444 175.100 174.700 -0.073 0.000 0.998 64 T CA 0.078 62.101 62.100 -0.127 0.000 1.162 64 T CB -0.081 68.520 68.868 -0.445 0.000 0.947 64 T HN 0.203 nan 8.240 nan 0.000 0.536 65 L N 4.106 125.278 121.223 -0.086 0.000 2.257 65 L HA 0.383 4.724 4.340 0.001 0.000 0.290 65 L C 0.281 177.086 176.870 -0.108 0.000 1.044 65 L CA -0.748 54.067 54.840 -0.041 0.000 0.810 65 L CB 0.856 42.911 42.059 -0.006 0.000 1.193 65 L HN 0.577 nan 8.230 nan 0.000 0.425 66 D N 3.740 124.098 120.400 -0.071 0.000 2.441 66 D HA 0.338 4.979 4.640 0.001 0.000 0.231 66 D C -0.945 175.280 176.300 -0.124 0.000 1.073 66 D CA -0.306 53.635 54.000 -0.097 0.000 0.850 66 D CB 1.533 42.386 40.800 0.087 0.000 1.062 66 D HN 0.077 nan 8.370 nan 0.000 0.524 67 V N 5.306 125.133 119.914 -0.146 0.000 2.347 67 V HA 0.225 4.345 4.120 0.001 0.000 0.280 67 V C -0.053 175.943 176.094 -0.163 0.000 1.021 67 V CA -0.835 61.339 62.300 -0.211 0.000 0.847 67 V CB 1.136 32.831 31.823 -0.213 0.000 0.990 67 V HN 0.622 nan 8.190 nan 0.000 0.444 68 H N 6.347 125.239 119.070 -0.297 0.000 2.640 68 H HA 0.467 5.023 4.556 0.001 0.000 0.297 68 H C -0.867 174.360 175.328 -0.169 0.000 1.073 68 H CA -0.996 54.962 56.048 -0.151 0.000 1.305 68 H CB 0.955 30.706 29.762 -0.019 0.000 1.404 68 H HN 0.551 nan 8.280 nan 0.000 0.459 69 L N 7.270 128.430 121.223 -0.105 0.000 2.302 69 L HA 0.204 4.544 4.340 0.001 0.000 0.285 69 L C 0.475 177.242 176.870 -0.171 0.000 1.090 69 L CA -0.100 54.599 54.840 -0.236 0.000 0.866 69 L CB 0.631 42.569 42.059 -0.202 0.000 1.244 69 L HN 0.651 nan 8.230 nan 0.000 0.435 70 M N 6.521 125.911 119.600 -0.349 0.000 3.590 70 M HA 0.388 4.868 4.480 0.001 0.000 0.214 70 M C -0.554 175.645 176.300 -0.168 0.000 1.306 70 M CA -0.153 54.983 55.300 -0.273 0.000 1.479 70 M CB -0.158 32.261 32.600 -0.302 0.000 1.083 70 M HN 0.532 nan 8.290 nan 0.000 0.617 71 I N -0.892 119.509 120.570 -0.281 0.000 2.994 71 I HA 0.663 4.834 4.170 0.001 0.000 0.306 71 I C -0.386 175.590 176.117 -0.236 0.000 1.195 71 I CA -1.344 59.874 61.300 -0.137 0.000 1.001 71 I CB 1.690 39.663 38.000 -0.044 0.000 1.244 71 I HN 0.052 nan 8.210 nan 0.000 0.437 72 V N 0.535 120.428 119.914 -0.035 0.000 2.881 72 V HA 0.347 4.468 4.120 0.001 0.000 0.303 72 V C 0.661 176.765 176.094 0.017 0.000 1.070 72 V CA 0.064 62.358 62.300 -0.010 0.000 1.074 72 V CB 0.929 32.807 31.823 0.092 0.000 1.012 72 V HN 1.133 nan 8.190 nan 0.000 0.482 73 E N 2.549 122.748 120.200 -0.002 0.000 2.252 73 E HA -0.154 4.196 4.350 0.001 0.000 0.218 73 E C -1.457 175.168 176.600 0.042 0.000 1.253 73 E CA 0.542 56.953 56.400 0.018 0.000 0.705 73 E CB -0.402 29.318 29.700 0.033 0.000 1.172 73 E HN 0.875 nan 8.360 nan 0.000 0.369 74 P HA -0.239 nan 4.420 nan 0.000 0.220 74 P C 1.202 178.550 177.300 0.081 0.000 1.148 74 P CA 1.603 64.746 63.100 0.070 0.000 0.803 74 P CB -0.054 31.651 31.700 0.009 0.000 0.782 75 E N 1.087 121.316 120.200 0.048 0.000 2.219 75 E HA -0.219 4.131 4.350 0.001 0.000 0.198 75 E C 1.929 178.513 176.600 -0.027 0.000 0.998 75 E CA 1.965 58.387 56.400 0.036 0.000 0.818 75 E CB -1.332 28.409 29.700 0.068 0.000 0.741 75 E HN 0.218 nan 8.360 nan 0.000 0.477 76 K N 1.077 121.410 120.400 -0.110 0.000 2.209 76 K HA -0.120 4.200 4.320 0.001 0.000 0.204 76 K C 1.551 177.826 176.600 -0.541 0.000 1.048 76 K CA 1.590 57.656 56.287 -0.370 0.000 0.940 76 K CB -0.910 31.260 32.500 -0.549 0.000 0.729 76 K HN 0.480 nan 8.250 nan 0.000 0.451 77 Y N -1.555 118.806 120.300 0.100 0.000 2.500 77 Y HA 0.170 4.721 4.550 0.001 0.000 0.246 77 Y C 2.024 178.070 175.900 0.242 0.000 1.146 77 Y CA -0.473 57.725 58.100 0.163 0.000 1.230 77 Y CB 0.703 39.326 38.460 0.272 0.000 1.214 77 Y HN -0.057 nan 8.280 nan 0.000 0.526 78 V N 0.542 120.598 119.914 0.237 0.000 2.287 78 V HA -0.325 3.795 4.120 0.001 0.000 0.248 78 V C 2.239 178.437 176.094 0.173 0.000 1.053 78 V CA 2.484 64.904 62.300 0.201 0.000 1.027 78 V CB -0.225 31.657 31.823 0.098 0.000 0.646 78 V HN 0.436 nan 8.190 nan 0.000 0.447 79 E N -0.252 120.009 120.200 0.101 0.000 2.077 79 E HA -0.258 4.093 4.350 0.001 0.000 0.193 79 E C 1.882 178.518 176.600 0.060 0.000 0.989 79 E CA 1.512 57.949 56.400 0.063 0.000 0.800 79 E CB -0.077 29.637 29.700 0.024 0.000 0.746 79 E HN 0.586 nan 8.360 nan 0.000 0.452 80 D N -0.418 120.019 120.400 0.062 0.000 2.117 80 D HA -0.154 4.487 4.640 0.001 0.000 0.197 80 D C 1.596 177.833 176.300 -0.104 0.000 0.987 80 D CA 0.917 54.896 54.000 -0.034 0.000 0.829 80 D CB -0.234 40.534 40.800 -0.054 0.000 0.961 80 D HN 0.222 nan 8.370 nan 0.000 0.460 81 F N 1.187 121.169 119.950 0.054 0.000 2.206 81 F HA 0.013 4.541 4.527 0.001 0.000 0.298 81 F C 2.441 178.246 175.800 0.008 0.000 1.090 81 F CA 0.755 58.769 58.000 0.024 0.000 1.323 81 F CB -0.552 38.461 39.000 0.022 0.000 1.028 81 F HN -0.103 nan 8.300 nan 0.000 0.492 82 A N 0.525 123.447 122.820 0.170 0.000 1.908 82 A HA -0.224 4.096 4.320 0.001 0.000 0.218 82 A C 2.352 179.965 177.584 0.048 0.000 1.181 82 A CA 2.607 54.696 52.037 0.086 0.000 0.627 82 A CB -1.268 17.768 19.000 0.060 0.000 0.818 82 A HN 0.306 nan 8.150 nan 0.000 0.445 83 K N -0.609 119.809 120.400 0.029 0.000 2.097 83 K HA 0.221 4.541 4.320 0.001 0.000 0.206 83 K C 2.259 178.857 176.600 -0.003 0.000 1.049 83 K CA 1.849 58.139 56.287 0.004 0.000 0.933 83 K CB -1.290 31.204 32.500 -0.010 0.000 0.717 83 K HN 0.958 nan 8.250 nan 0.000 0.442 84 A N -0.932 121.881 122.820 -0.010 0.000 2.119 84 A HA 0.412 4.732 4.320 0.001 0.000 0.217 84 A C 1.987 179.583 177.584 0.020 0.000 1.153 84 A CA 1.550 53.578 52.037 -0.015 0.000 0.692 84 A CB -0.251 18.713 19.000 -0.059 0.000 0.799 84 A HN 1.574 nan 8.150 nan 0.000 0.458 85 G N -2.654 106.168 108.800 0.037 0.000 2.173 85 G HA2 0.259 4.220 3.960 0.001 0.000 0.142 85 G HA3 0.259 4.220 3.960 0.001 0.000 0.142 85 G C 0.270 175.191 174.900 0.034 0.000 1.019 85 G CA -0.023 45.095 45.100 0.030 0.000 0.699 85 G HN 1.381 nan 8.290 nan 0.000 0.495 86 A N 0.337 123.196 122.820 0.064 0.000 2.546 86 A HA 0.500 4.820 4.320 0.001 0.000 0.243 86 A C 1.118 178.693 177.584 -0.016 0.000 1.063 86 A CA 1.109 53.167 52.037 0.036 0.000 0.757 86 A CB 0.286 19.331 19.000 0.076 0.000 0.991 86 A HN 0.242 nan 8.150 nan 0.000 0.503 87 D N 1.357 121.714 120.400 -0.071 0.000 2.323 87 D HA 0.147 4.787 4.640 0.001 0.000 0.218 87 D C 0.246 176.457 176.300 -0.149 0.000 0.973 87 D CA 0.988 54.922 54.000 -0.110 0.000 0.890 87 D CB 0.253 40.959 40.800 -0.157 0.000 1.011 87 D HN 0.576 nan 8.370 nan 0.000 0.499 88 I N 1.542 121.995 120.570 -0.196 0.000 2.441 88 I HA 0.336 4.507 4.170 0.001 0.000 0.295 88 I C -0.491 175.556 176.117 -0.117 0.000 0.994 88 I CA -0.612 60.575 61.300 -0.188 0.000 1.144 88 I CB 2.450 40.258 38.000 -0.320 0.000 1.314 88 I HN -0.314 nan 8.210 nan 0.000 0.445 89 I N 5.144 125.669 120.570 -0.076 0.000 2.410 89 I HA 0.272 4.443 4.170 0.001 0.000 0.286 89 I C -0.178 175.915 176.117 -0.040 0.000 1.009 89 I CA -0.294 60.969 61.300 -0.062 0.000 1.111 89 I CB 1.893 39.872 38.000 -0.034 0.000 1.262 89 I HN 0.571 nan 8.210 nan 0.000 0.443 90 S N 6.197 121.882 115.700 -0.026 0.000 2.509 90 S HA 0.872 5.342 4.470 0.001 0.000 0.297 90 S C -0.435 174.185 174.600 0.032 0.000 1.118 90 S CA -0.646 57.553 58.200 -0.002 0.000 1.074 90 S CB 2.086 65.278 63.200 -0.013 0.000 1.038 90 S HN 0.508 nan 8.310 nan 0.000 0.498 91 V N -0.494 119.421 119.914 0.003 0.000 3.040 91 V HA 0.609 4.729 4.120 0.001 0.000 0.312 91 V C -0.636 175.437 176.094 -0.034 0.000 1.115 91 V CA -0.970 61.341 62.300 0.018 0.000 0.998 91 V CB 1.455 33.285 31.823 0.012 0.000 1.042 91 V HN 1.025 nan 8.190 nan 0.000 0.433 92 H N 1.259 120.283 119.070 -0.077 0.000 2.562 92 H HA 0.354 4.910 4.556 0.001 0.000 0.352 92 H C 1.041 176.365 175.328 -0.007 0.000 1.125 92 H CA 0.691 56.703 56.048 -0.059 0.000 1.379 92 H CB 2.431 32.060 29.762 -0.222 0.000 1.464 92 H HN 0.823 nan 8.280 nan 0.000 0.563 93 V N 0.670 120.645 119.914 0.101 0.000 3.052 93 V HA 0.024 4.145 4.120 0.001 0.000 0.254 93 V C 0.447 176.643 176.094 0.170 0.000 1.100 93 V CA 0.478 62.867 62.300 0.148 0.000 1.112 93 V CB -0.212 31.689 31.823 0.131 0.000 0.738 93 V HN 0.485 nan 8.190 nan 0.000 0.469 94 E N 0.823 121.088 120.200 0.109 0.000 2.415 94 E HA 0.127 4.477 4.350 0.001 0.000 0.262 94 E C 0.949 177.700 176.600 0.250 0.000 1.038 94 E CA 0.214 56.652 56.400 0.063 0.000 0.921 94 E CB 0.182 29.988 29.700 0.177 0.000 0.950 94 E HN 0.425 nan 8.360 nan 0.000 0.438 95 H N 1.694 120.889 119.070 0.208 0.000 2.495 95 H HA -0.058 4.498 4.556 0.001 0.000 0.287 95 H C 1.114 176.513 175.328 0.118 0.000 1.033 95 H CA 0.953 57.099 56.048 0.162 0.000 1.307 95 H CB -0.002 29.857 29.762 0.161 0.000 1.401 95 H HN 0.476 nan 8.280 nan 0.000 0.555 96 N N 0.764 119.628 118.700 0.274 0.000 2.521 96 N HA 0.029 4.769 4.740 0.001 0.000 0.188 96 N C 0.762 176.424 175.510 0.253 0.000 1.146 96 N CA 0.439 53.623 53.050 0.224 0.000 0.893 96 N CB 0.219 38.811 38.487 0.175 0.000 0.975 96 N HN 0.139 nan 8.380 nan 0.000 0.451 101 L N 0.990 122.329 121.223 0.193 0.000 1.990 101 L HA -0.155 4.185 4.340 0.001 0.000 0.213 101 L C 2.573 179.541 176.870 0.163 0.000 1.072 101 L CA 2.281 57.223 54.840 0.170 0.000 0.755 101 L CB -0.627 41.549 42.059 0.195 0.000 0.889 101 L HN 0.525 nan 8.230 nan 0.000 0.432 102 H N -0.373 118.763 119.070 0.110 0.000 2.352 102 H HA -0.192 4.364 4.556 0.001 0.000 0.299 102 H C 2.355 177.725 175.328 0.070 0.000 1.097 102 H CA 1.896 57.996 56.048 0.086 0.000 1.311 102 H CB 0.047 29.855 29.762 0.076 0.000 1.377 102 H HN 0.247 nan 8.280 nan 0.000 0.504 103 R N 0.280 120.882 120.500 0.169 0.000 2.091 103 R HA -0.091 4.249 4.340 0.001 0.000 0.238 103 R C 2.135 178.443 176.300 0.014 0.000 1.136 103 R CA 1.759 57.910 56.100 0.084 0.000 0.959 103 R CB -0.680 29.668 30.300 0.081 0.000 0.856 103 R HN 0.385 nan 8.270 nan 0.000 0.437 104 T N 1.663 116.248 114.554 0.051 0.000 2.821 104 T HA -0.031 4.319 4.350 0.001 0.000 0.267 104 T C 1.954 176.650 174.700 -0.007 0.000 1.046 104 T CA 1.023 63.145 62.100 0.036 0.000 1.139 104 T CB -0.073 68.834 68.868 0.066 0.000 0.871 104 T HN 0.173 nan 8.240 nan 0.000 0.454 105 L N 0.375 121.576 121.223 -0.037 0.000 2.046 105 L HA -0.100 4.240 4.340 0.001 0.000 0.208 105 L C 2.835 179.648 176.870 -0.096 0.000 1.077 105 L CA 0.876 55.678 54.840 -0.064 0.000 0.747 105 L CB -0.701 41.311 42.059 -0.078 0.000 0.896 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 C N -0.806 118.397 119.300 -0.162 0.000 2.446 106 C HA -0.176 4.284 4.460 0.001 0.000 0.277 106 C C 2.886 177.843 174.990 -0.055 0.000 1.275 106 C CA 0.754 59.694 59.018 -0.130 0.000 1.727 106 C CB -0.708 26.933 27.740 -0.164 0.000 2.010 106 C HN 0.563 nan 8.230 nan 0.000 0.486 107 Q N 0.568 120.346 119.800 -0.037 0.000 2.077 107 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 107 Q C 2.028 178.024 176.000 -0.007 0.000 0.989 107 Q CA 1.916 57.712 55.803 -0.012 0.000 0.853 107 Q CB -0.200 28.538 28.738 0.000 0.000 0.907 107 Q HN 0.680 nan 8.270 nan 0.000 0.418 108 I N 0.014 120.579 120.570 -0.009 0.000 2.179 108 I HA -0.284 3.887 4.170 0.001 0.000 0.242 108 I C 2.624 178.737 176.117 -0.007 0.000 1.088 108 I CA 1.209 62.507 61.300 -0.003 0.000 1.357 108 I CB -0.252 37.745 38.000 -0.005 0.000 1.051 108 I HN 0.154 nan 8.210 nan 0.000 0.409 109 R N 0.520 121.010 120.500 -0.016 0.000 2.115 109 R HA -0.152 4.189 4.340 0.001 0.000 0.230 109 R C 2.026 178.322 176.300 -0.008 0.000 1.111 109 R CA 1.147 57.239 56.100 -0.013 0.000 0.976 109 R CB -0.189 30.100 30.300 -0.018 0.000 0.870 109 R HN 0.452 nan 8.270 nan 0.000 0.445 110 E N 0.337 120.532 120.200 -0.009 0.000 2.274 110 E HA -0.108 4.242 4.350 0.001 0.000 0.194 110 E C 1.356 177.956 176.600 -0.000 0.000 0.996 110 E CA 0.618 57.015 56.400 -0.004 0.000 0.840 110 E CB 0.134 29.831 29.700 -0.004 0.000 0.772 110 E HN 0.283 nan 8.360 nan 0.000 0.491 111 L N -0.707 120.517 121.223 0.001 0.000 2.591 111 L HA 0.163 4.504 4.340 0.001 0.000 0.228 111 L C 1.328 178.200 176.870 0.003 0.000 1.133 111 L CA 0.332 55.175 54.840 0.005 0.000 0.880 111 L CB 0.267 42.333 42.059 0.011 0.000 1.033 111 L HN 0.263 nan 8.230 nan 0.000 0.450 112 G N -0.646 108.154 108.800 0.000 0.000 2.157 112 G HA2 -0.208 3.752 3.960 0.001 0.000 0.239 112 G HA3 -0.208 3.752 3.960 0.001 0.000 0.239 112 G C 0.275 175.171 174.900 -0.005 0.000 0.982 112 G CA -0.139 44.961 45.100 -0.001 0.000 0.650 112 G HN 0.155 nan 8.290 nan 0.000 0.527 113 K N 0.038 120.433 120.400 -0.008 0.000 2.210 113 K HA 0.649 4.969 4.320 0.001 0.000 0.236 113 K C 0.306 176.893 176.600 -0.022 0.000 1.016 113 K CA -0.709 55.566 56.287 -0.019 0.000 0.913 113 K CB 0.754 33.245 32.500 -0.016 0.000 1.141 113 K HN 0.072 nan 8.250 nan 0.000 0.462 114 K N 0.729 121.105 120.400 -0.039 0.000 2.156 114 K HA 0.468 4.788 4.320 0.001 0.000 0.271 114 K C -0.505 176.078 176.600 -0.028 0.000 0.995 114 K CA -0.575 55.695 56.287 -0.028 0.000 0.890 114 K CB 1.715 34.188 32.500 -0.045 0.000 1.073 114 K HN 0.685 nan 8.250 nan 0.000 0.454 115 A N 1.854 124.670 122.820 -0.007 0.000 2.292 115 A HA 0.673 4.993 4.320 0.001 0.000 0.319 115 A C 0.140 177.729 177.584 0.009 0.000 1.206 115 A CA -0.506 51.527 52.037 -0.007 0.000 0.835 115 A CB 1.041 20.034 19.000 -0.012 0.000 1.164 115 A HN 0.677 nan 8.150 nan 0.000 0.505 116 G N 0.363 109.163 108.800 0.000 0.000 2.420 116 G HA2 0.679 4.639 3.960 0.001 0.000 0.331 116 G HA3 0.679 4.639 3.960 0.001 0.000 0.331 116 G C -0.418 174.476 174.900 -0.010 0.000 1.168 116 G CA 0.061 45.165 45.100 0.006 0.000 0.936 116 G HN 1.380 nan 8.290 nan 0.000 0.479 117 A N 0.950 123.762 122.820 -0.013 0.000 2.330 117 A HA 0.781 5.102 4.320 0.001 0.000 0.327 117 A C -0.615 176.909 177.584 -0.100 0.000 1.155 117 A CA -0.533 51.486 52.037 -0.031 0.000 0.803 117 A CB 1.711 20.721 19.000 0.015 0.000 1.208 117 A HN 0.960 nan 8.150 nan 0.000 0.477 118 V N 2.576 122.365 119.914 -0.207 0.000 2.555 118 V HA 0.528 4.648 4.120 0.001 0.000 0.302 118 V C -0.932 174.981 176.094 -0.301 0.000 1.038 118 V CA -0.511 61.565 62.300 -0.374 0.000 0.887 118 V CB 1.414 32.766 31.823 -0.784 0.000 0.991 118 V HN 0.720 nan 8.190 nan 0.000 0.434 119 L N 4.180 125.295 121.223 -0.180 0.000 2.349 119 L HA 0.531 4.872 4.340 0.001 0.000 0.278 119 L C 0.249 177.110 176.870 -0.014 0.000 0.996 119 L CA -0.248 54.540 54.840 -0.086 0.000 0.825 119 L CB 1.532 43.543 42.059 -0.081 0.000 1.243 119 L HN 0.529 nan 8.230 nan 0.000 0.412 120 N N 3.937 122.683 118.700 0.076 0.000 2.371 120 N HA 0.123 4.864 4.740 0.001 0.000 0.243 120 N C -1.664 173.830 175.510 -0.027 0.000 1.287 120 N CA -1.310 51.782 53.050 0.071 0.000 0.911 120 N CB 0.461 38.987 38.487 0.066 0.000 1.142 120 N HN 0.302 nan 8.380 nan 0.000 0.451 121 P HA -0.145 nan 4.420 nan 0.000 0.216 121 P C 1.099 178.352 177.300 -0.079 0.000 1.153 121 P CA 1.738 64.791 63.100 -0.079 0.000 0.858 121 P CB 0.110 31.752 31.700 -0.096 0.000 0.789 122 S N -2.960 112.694 115.700 -0.077 0.000 2.489 122 S HA 0.006 4.477 4.470 0.001 0.000 0.228 122 S C 0.913 175.464 174.600 -0.081 0.000 0.995 122 S CA 0.435 58.591 58.200 -0.072 0.000 0.934 122 S CB -1.418 61.741 63.200 -0.069 0.000 0.771 122 S HN 0.022 nan 8.310 nan 0.000 0.522 123 T N 5.609 120.093 114.554 -0.116 0.000 2.814 123 T HA 0.380 4.730 4.350 0.001 0.000 0.297 123 T C -2.394 172.245 174.700 -0.101 0.000 0.956 123 T CA -1.006 60.979 62.100 -0.192 0.000 1.123 123 T CB 1.082 69.767 68.868 -0.306 0.000 0.902 123 T HN 0.324 nan 8.240 nan 0.000 0.528 124 P HA 0.303 nan 4.420 nan 0.000 0.278 124 P C 0.575 177.967 177.300 0.153 0.000 1.258 124 P CA -0.633 62.518 63.100 0.086 0.000 0.811 124 P CB 1.041 32.827 31.700 0.144 0.000 1.063 125 L N 0.533 121.821 121.223 0.107 0.000 2.376 125 L HA -0.107 4.234 4.340 0.001 0.000 0.219 125 L C 1.757 178.701 176.870 0.124 0.000 1.133 125 L CA 1.136 56.034 54.840 0.097 0.000 0.816 125 L CB -0.837 41.249 42.059 0.045 0.000 0.933 125 L HN 0.411 nan 8.230 nan 0.000 0.449 126 D N -0.411 120.074 120.400 0.141 0.000 2.309 126 D HA -0.241 4.399 4.640 0.001 0.000 0.212 126 D C 1.768 178.120 176.300 0.087 0.000 0.968 126 D CA 0.963 55.008 54.000 0.075 0.000 0.882 126 D CB -0.512 40.310 40.800 0.037 0.000 0.918 126 D HN 0.225 nan 8.370 nan 0.000 0.503 127 F N 0.328 120.299 119.950 0.036 0.000 2.408 127 F HA 0.104 4.631 4.527 0.000 0.000 0.300 127 F C 1.992 177.834 175.800 0.069 0.000 1.090 127 F CA 0.711 58.749 58.000 0.062 0.000 1.427 127 F CB -0.074 38.947 39.000 0.036 0.000 1.070 127 F HN -0.010 nan 8.300 nan 0.000 0.549 128 L N -1.066 120.266 121.223 0.182 0.000 2.640 128 L HA 0.094 4.434 4.340 0.001 0.000 0.230 128 L C 1.994 178.870 176.870 0.009 0.000 1.123 128 L CA 0.040 54.941 54.840 0.102 0.000 0.900 128 L CB -0.168 41.934 42.059 0.071 0.000 1.146 128 L HN -0.072 nan 8.230 nan 0.000 0.484 129 E N 0.969 121.123 120.200 -0.077 0.000 2.118 129 E HA -0.232 4.119 4.350 0.001 0.000 0.195 129 E C 1.387 177.667 176.600 -0.533 0.000 0.992 129 E CA 2.046 58.234 56.400 -0.354 0.000 0.804 129 E CB -0.078 29.299 29.700 -0.537 0.000 0.741 129 E HN 0.542 nan 8.360 nan 0.000 0.458 130 Y N -1.445 118.883 120.300 0.047 0.000 2.444 130 Y HA 0.143 4.693 4.550 0.001 0.000 0.249 130 Y C 1.673 177.628 175.900 0.093 0.000 1.134 130 Y CA 0.354 58.483 58.100 0.049 0.000 1.261 130 Y CB 0.934 39.407 38.460 0.023 0.000 1.143 130 Y HN 0.091 nan 8.280 nan 0.000 0.523 131 V N -3.598 116.426 119.914 0.183 0.000 3.643 131 V HA 0.065 4.185 4.120 0.001 0.000 0.280 131 V C 1.641 177.794 176.094 0.098 0.000 1.351 131 V CA 0.213 62.621 62.300 0.179 0.000 1.073 131 V CB -0.284 31.644 31.823 0.175 0.000 0.863 131 V HN 0.351 nan 8.190 nan 0.000 0.436 132 L N 0.625 121.881 121.223 0.055 0.000 2.043 132 L HA -0.077 4.264 4.340 0.001 0.000 0.212 132 L C 0.068 176.957 176.870 0.032 0.000 1.075 132 L CA 2.385 57.243 54.840 0.030 0.000 0.752 132 L CB -1.250 40.808 42.059 -0.002 0.000 0.891 132 L HN 0.384 nan 8.230 nan 0.000 0.432 133 P HA -0.129 nan 4.420 nan 0.000 0.223 133 P C 1.138 178.462 177.300 0.041 0.000 1.144 133 P CA 1.129 64.252 63.100 0.038 0.000 0.783 133 P CB -0.007 31.724 31.700 0.051 0.000 0.771 134 V N -5.934 114.008 119.914 0.048 0.000 3.319 134 V HA 0.245 4.366 4.120 0.001 0.000 0.317 134 V C 0.286 176.387 176.094 0.011 0.000 1.411 134 V CA -0.535 61.778 62.300 0.022 0.000 1.112 134 V CB -1.292 30.525 31.823 -0.009 0.000 1.031 134 V HN -0.097 nan 8.190 nan 0.000 0.448 135 C N 2.219 121.535 119.300 0.027 0.000 2.415 135 C HA 0.410 4.870 4.460 0.001 0.000 0.369 135 C C 1.501 176.517 174.990 0.044 0.000 1.279 135 C CA -0.236 58.802 59.018 0.034 0.000 1.886 135 C CB 0.230 27.995 27.740 0.042 0.000 2.468 135 C HN 0.548 nan 8.230 nan 0.000 0.553 136 D N 1.043 121.479 120.400 0.059 0.000 2.289 136 D HA 0.079 4.719 4.640 0.001 0.000 0.207 136 D C 0.145 176.561 176.300 0.194 0.000 0.966 136 D CA 0.954 55.016 54.000 0.103 0.000 0.868 136 D CB 0.487 41.348 40.800 0.102 0.000 0.943 136 D HN 0.526 nan 8.370 nan 0.000 0.514 137 L N 0.511 121.832 121.223 0.164 0.000 2.549 137 L HA 0.291 4.631 4.340 0.001 0.000 0.259 137 L C -2.054 174.890 176.870 0.124 0.000 0.934 137 L CA -0.633 54.343 54.840 0.226 0.000 0.865 137 L CB 2.420 44.613 42.059 0.223 0.000 1.352 137 L HN -0.337 nan 8.230 nan 0.000 0.410 138 I N 4.945 125.588 120.570 0.121 0.000 2.406 138 I HA 0.381 4.551 4.170 0.001 0.000 0.290 138 I C -0.776 175.362 176.117 0.035 0.000 0.999 138 I CA -0.624 60.708 61.300 0.053 0.000 1.124 138 I CB 1.689 39.715 38.000 0.044 0.000 1.289 138 I HN 0.439 nan 8.210 nan 0.000 0.441 139 L N 7.809 129.008 121.223 -0.039 0.000 2.280 139 L HA 0.503 4.843 4.340 0.001 0.000 0.287 139 L C -0.610 176.200 176.870 -0.100 0.000 1.023 139 L CA -0.159 54.629 54.840 -0.087 0.000 0.819 139 L CB 0.704 42.640 42.059 -0.205 0.000 1.212 139 L HN 0.228 nan 8.230 nan 0.000 0.420 140 I N 6.560 127.095 120.570 -0.057 0.000 2.291 140 I HA 0.218 4.388 4.170 0.001 0.000 0.292 140 I C 0.141 176.228 176.117 -0.051 0.000 1.064 140 I CA -0.429 60.842 61.300 -0.049 0.000 1.269 140 I CB 0.896 38.884 38.000 -0.020 0.000 1.418 140 I HN 0.559 nan 8.210 nan 0.000 0.485 141 M N 5.309 124.878 119.600 -0.050 0.000 2.238 141 M HA 0.042 4.522 4.480 0.001 0.000 0.350 141 M C 1.087 177.350 176.300 -0.062 0.000 1.321 141 M CA 0.369 55.657 55.300 -0.022 0.000 1.097 141 M CB 0.352 32.979 32.600 0.044 0.000 1.713 141 M HN 0.631 nan 8.290 nan 0.000 0.455 142 S N 1.573 117.232 115.700 -0.069 0.000 2.650 142 S HA 0.425 4.896 4.470 0.001 0.000 0.240 142 S C 0.149 174.634 174.600 -0.191 0.000 1.007 142 S CA -0.460 57.616 58.200 -0.206 0.000 0.984 142 S CB -0.396 62.685 63.200 -0.200 0.000 0.910 142 S HN 0.609 nan 8.310 nan 0.000 0.509 143 V N -2.066 117.803 119.914 -0.076 0.000 3.181 143 V HA 0.649 4.769 4.120 0.001 0.000 0.308 143 V C -1.102 174.978 176.094 -0.025 0.000 1.214 143 V CA -1.248 61.021 62.300 -0.052 0.000 1.053 143 V CB 1.436 33.257 31.823 -0.003 0.000 1.069 143 V HN 0.160 nan 8.190 nan 0.000 0.441 152 F N 2.497 122.425 119.950 -0.037 0.000 2.608 152 F HA 0.394 4.922 4.527 0.001 0.000 0.380 152 F C 0.184 175.954 175.800 -0.050 0.000 1.083 152 F CA -0.142 57.827 58.000 -0.053 0.000 1.266 152 F CB 0.120 39.071 39.000 -0.081 0.000 1.076 152 F HN 0.534 nan 8.300 nan 0.000 0.574 153 I N 9.860 129.976 120.570 -0.757 0.000 2.301 153 I HA 0.136 4.306 4.170 0.001 0.000 0.292 153 I C -1.293 174.407 176.117 -0.696 0.000 1.046 153 I CA -1.649 59.333 61.300 -0.531 0.000 1.282 153 I CB 1.092 38.862 38.000 -0.383 0.000 1.409 153 I HN 0.551 nan 8.210 nan 0.000 0.484 154 P HA -0.135 nan 4.420 nan 0.000 0.221 154 P C 0.918 178.162 177.300 -0.093 0.000 1.150 154 P CA 1.166 64.222 63.100 -0.072 0.000 0.800 154 P CB 0.338 32.064 31.700 0.042 0.000 0.787 155 E N 0.151 120.275 120.200 -0.126 0.000 2.333 155 E HA -0.107 4.244 4.350 0.001 0.000 0.198 155 E C 1.866 178.408 176.600 -0.097 0.000 1.007 155 E CA 0.850 57.197 56.400 -0.087 0.000 0.845 155 E CB -1.035 28.616 29.700 -0.081 0.000 0.766 155 E HN 0.256 nan 8.360 nan 0.000 0.507 156 V N -1.857 117.954 119.914 -0.172 0.000 3.217 156 V HA -0.061 4.059 4.120 0.001 0.000 0.264 156 V C 1.740 177.815 176.094 -0.033 0.000 1.135 156 V CA 0.800 63.024 62.300 -0.127 0.000 1.142 156 V CB -0.505 31.203 31.823 -0.191 0.000 0.754 156 V HN 0.173 nan 8.190 nan 0.000 0.484 157 L N 0.102 121.334 121.223 0.015 0.000 2.017 157 L HA -0.032 4.308 4.340 0.001 0.000 0.208 157 L C 0.323 177.211 176.870 0.030 0.000 1.073 157 L CA 1.949 56.828 54.840 0.065 0.000 0.745 157 L CB -1.920 40.192 42.059 0.089 0.000 0.894 157 L HN 0.343 nan 8.230 nan 0.000 0.432 158 P HA -0.214 nan 4.420 nan 0.000 0.217 158 P C 1.416 178.721 177.300 0.008 0.000 1.148 158 P CA 1.378 64.484 63.100 0.011 0.000 0.828 158 P CB 0.000 31.704 31.700 0.006 0.000 0.783 159 K N -0.237 120.163 120.400 -0.000 0.000 2.057 159 K HA -0.115 4.206 4.320 0.001 0.000 0.207 159 K C 1.974 178.579 176.600 0.007 0.000 1.049 159 K CA 1.243 57.529 56.287 -0.001 0.000 0.931 159 K CB -0.510 31.980 32.500 -0.016 0.000 0.714 159 K HN 0.076 nan 8.250 nan 0.000 0.440 160 I N 0.596 121.174 120.570 0.014 0.000 2.179 160 I HA -0.280 3.891 4.170 0.001 0.000 0.242 160 I C 2.444 178.572 176.117 0.018 0.000 1.088 160 I CA 1.231 62.543 61.300 0.020 0.000 1.357 160 I CB -0.187 37.832 38.000 0.032 0.000 1.051 160 I HN 0.133 nan 8.210 nan 0.000 0.409 161 R N 0.768 121.279 120.500 0.019 0.000 2.073 161 R HA -0.134 4.206 4.340 0.001 0.000 0.234 161 R C 2.469 178.776 176.300 0.012 0.000 1.134 161 R CA 1.583 57.693 56.100 0.017 0.000 0.952 161 R CB -0.576 29.736 30.300 0.019 0.000 0.850 161 R HN 0.366 nan 8.270 nan 0.000 0.433 162 A N 1.143 123.970 122.820 0.010 0.000 1.933 162 A HA -0.148 4.172 4.320 0.001 0.000 0.218 162 A C 2.082 179.669 177.584 0.006 0.000 1.175 162 A CA 1.080 53.122 52.037 0.007 0.000 0.628 162 A CB -0.418 18.587 19.000 0.008 0.000 0.814 162 A HN 0.250 nan 8.150 nan 0.000 0.444 163 L N -0.302 120.926 121.223 0.008 0.000 2.056 163 L HA -0.075 4.265 4.340 0.001 0.000 0.207 163 L C 2.363 179.236 176.870 0.005 0.000 1.078 163 L CA 2.435 57.280 54.840 0.008 0.000 0.749 163 L CB -0.611 41.456 42.059 0.013 0.000 0.901 163 L HN 0.373 nan 8.230 nan 0.000 0.433 164 R N -0.263 120.241 120.500 0.007 0.000 2.081 164 R HA -0.217 4.123 4.340 0.001 0.000 0.235 164 R C 2.324 178.623 176.300 -0.003 0.000 1.131 164 R CA 1.975 58.076 56.100 0.003 0.000 0.960 164 R CB -0.803 29.501 30.300 0.006 0.000 0.856 164 R HN 0.552 nan 8.270 nan 0.000 0.436 165 Q N -0.029 119.770 119.800 -0.001 0.000 2.084 165 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 165 Q C 1.999 177.994 176.000 -0.008 0.000 0.978 165 Q CA 2.277 58.078 55.803 -0.003 0.000 0.844 165 Q CB -0.168 28.570 28.738 -0.000 0.000 0.898 165 Q HN 0.477 nan 8.270 nan 0.000 0.426 166 M N -1.187 118.407 119.600 -0.009 0.000 2.108 166 M HA -0.232 4.248 4.480 0.001 0.000 0.261 166 M C 2.332 178.621 176.300 -0.018 0.000 1.066 166 M CA 1.430 56.720 55.300 -0.016 0.000 1.107 166 M CB -0.405 32.184 32.600 -0.018 0.000 1.356 166 M HN 0.322 nan 8.290 nan 0.000 0.406 167 C N 0.425 119.716 119.300 -0.015 0.000 2.446 167 C HA -0.137 4.323 4.460 0.001 0.000 0.277 167 C C 2.284 177.262 174.990 -0.021 0.000 1.275 167 C CA 0.831 59.838 59.018 -0.018 0.000 1.727 167 C CB -0.992 26.737 27.740 -0.019 0.000 2.010 167 C HN 0.537 nan 8.230 nan 0.000 0.486 168 D N 0.643 121.032 120.400 -0.018 0.000 2.097 168 D HA -0.117 4.524 4.640 0.001 0.000 0.195 168 D C 2.086 178.377 176.300 -0.016 0.000 0.989 168 D CA 1.218 55.208 54.000 -0.017 0.000 0.827 168 D CB -0.508 40.283 40.800 -0.013 0.000 0.966 168 D HN 0.594 nan 8.370 nan 0.000 0.456 169 E N 0.044 120.235 120.200 -0.014 0.000 2.153 169 E HA -0.087 4.263 4.350 0.001 0.000 0.194 169 E C 1.848 178.439 176.600 -0.015 0.000 0.988 169 E CA 0.672 57.064 56.400 -0.014 0.000 0.811 169 E CB 0.096 29.788 29.700 -0.014 0.000 0.746 169 E HN 0.198 nan 8.360 nan 0.000 0.466 170 R N -0.819 119.670 120.500 -0.018 0.000 2.334 170 R HA 0.121 4.462 4.340 0.001 0.000 0.216 170 R C 0.916 177.207 176.300 -0.015 0.000 0.905 170 R CA 0.474 56.564 56.100 -0.017 0.000 1.064 170 R CB 0.786 31.072 30.300 -0.022 0.000 1.046 170 R HN 0.184 nan 8.270 nan 0.000 0.508 171 G N 1.607 110.396 108.800 -0.018 0.000 2.176 171 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 171 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 171 G C -0.036 174.849 174.900 -0.024 0.000 1.024 171 G CA 0.025 45.113 45.100 -0.019 0.000 0.755 171 G HN 0.140 nan 8.290 nan 0.000 0.507 172 L N -0.819 120.388 121.223 -0.026 0.000 2.358 172 L HA 0.762 5.103 4.340 0.001 0.000 0.268 172 L C 0.225 177.066 176.870 -0.048 0.000 1.032 172 L CA -0.761 54.060 54.840 -0.031 0.000 0.805 172 L CB 1.756 43.802 42.059 -0.021 0.000 1.253 172 L HN 0.077 nan 8.230 nan 0.000 0.452 173 D N 0.722 121.081 120.400 -0.068 0.000 3.256 173 D HA 0.202 4.843 4.640 0.001 0.000 0.332 173 D C -2.444 173.764 176.300 -0.154 0.000 1.327 173 D CA -0.924 53.008 54.000 -0.114 0.000 0.735 173 D CB 0.665 41.378 40.800 -0.145 0.000 1.280 173 D HN 0.127 nan 8.370 nan 0.000 0.572 174 P HA 0.107 nan 4.420 nan 0.000 0.272 174 P C 0.109 177.380 177.300 -0.048 0.000 1.230 174 P CA -0.288 62.785 63.100 -0.045 0.000 0.788 174 P CB 0.567 32.289 31.700 0.036 0.000 0.949 175 W N 1.159 122.510 121.300 0.086 0.000 2.314 175 W HA 0.122 4.782 4.660 0.001 0.000 0.339 175 W C 0.617 177.178 176.519 0.070 0.000 1.293 175 W CA -0.010 57.403 57.345 0.113 0.000 1.288 175 W CB -0.249 29.358 29.460 0.244 0.000 1.186 175 W HN 0.145 nan 8.180 nan 0.000 0.566 176 I N 3.248 123.997 120.570 0.297 0.000 2.388 176 I HA 0.133 4.303 4.170 0.001 0.000 0.281 176 I C 0.053 176.261 176.117 0.152 0.000 1.046 176 I CA -0.588 60.810 61.300 0.164 0.000 1.187 176 I CB 0.621 38.675 38.000 0.091 0.000 1.351 176 I HN 0.425 nan 8.210 nan 0.000 0.472 177 E N 5.507 125.783 120.200 0.125 0.000 2.242 177 E HA 0.639 4.989 4.350 0.001 0.000 0.275 177 E C -1.394 175.205 176.600 -0.002 0.000 1.002 177 E CA -0.624 55.807 56.400 0.052 0.000 0.841 177 E CB 1.972 31.715 29.700 0.071 0.000 1.109 177 E HN 0.294 nan 8.360 nan 0.000 0.394 178 V N 3.140 123.032 119.914 -0.037 0.000 2.709 178 V HA 0.336 4.457 4.120 0.001 0.000 0.308 178 V C -0.995 175.063 176.094 -0.061 0.000 1.062 178 V CA -0.868 61.417 62.300 -0.025 0.000 0.901 178 V CB 1.998 33.837 31.823 0.028 0.000 1.003 178 V HN 0.707 nan 8.190 nan 0.000 0.425 179 D N 2.375 122.748 120.400 -0.045 0.000 2.788 179 D HA 0.689 5.330 4.640 0.001 0.000 0.247 179 D C -0.286 176.029 176.300 0.025 0.000 1.236 179 D CA 0.320 54.292 54.000 -0.047 0.000 0.898 179 D CB 1.775 42.517 40.800 -0.096 0.000 1.401 179 D HN 1.060 nan 8.370 nan 0.000 0.549 180 G N 1.663 110.497 108.800 0.058 0.000 2.400 180 G HA2 0.504 4.464 3.960 0.001 0.000 0.199 180 G HA3 0.504 4.464 3.960 0.001 0.000 0.199 180 G C 0.562 175.550 174.900 0.147 0.000 1.383 180 G CA 0.039 45.188 45.100 0.081 0.000 1.117 180 G HN 1.230 nan 8.290 nan 0.000 0.621 181 G N -0.090 108.773 108.800 0.104 0.000 2.160 181 G HA2 -0.162 3.799 3.960 0.001 0.000 0.251 181 G HA3 -0.162 3.799 3.960 0.001 0.000 0.251 181 G C 0.451 175.387 174.900 0.061 0.000 1.008 181 G CA 0.696 45.861 45.100 0.107 0.000 0.724 181 G HN 1.344 nan 8.290 nan 0.000 0.514 182 L N -0.484 120.750 121.223 0.018 0.000 2.307 182 L HA 0.713 5.054 4.340 0.001 0.000 0.282 182 L C 0.555 177.388 176.870 -0.061 0.000 1.051 182 L CA -0.472 54.327 54.840 -0.068 0.000 0.804 182 L CB 1.444 43.454 42.059 -0.081 0.000 1.197 182 L HN 0.160 nan 8.230 nan 0.000 0.431 183 K N 2.502 122.853 120.400 -0.081 0.000 2.522 183 K HA 0.384 4.704 4.320 0.001 0.000 0.275 183 K C -2.207 174.366 176.600 -0.044 0.000 1.006 183 K CA -1.592 54.665 56.287 -0.050 0.000 0.890 183 K CB 1.547 34.031 32.500 -0.027 0.000 1.475 183 K HN 0.009 nan 8.250 nan 0.000 0.441 184 P HA -0.248 nan 4.420 nan 0.000 0.217 184 P C 0.626 177.954 177.300 0.046 0.000 1.148 184 P CA 1.466 64.568 63.100 0.002 0.000 0.828 184 P CB 0.050 31.750 31.700 0.000 0.000 0.783 185 N N -0.430 118.298 118.700 0.046 0.000 2.354 185 N HA -0.104 4.637 4.740 0.001 0.000 0.179 185 N C 0.961 176.594 175.510 0.206 0.000 1.021 185 N CA 1.317 54.432 53.050 0.109 0.000 0.887 185 N CB -0.781 37.751 38.487 0.075 0.000 0.974 185 N HN 0.213 nan 8.380 nan 0.000 0.437 186 N N -0.889 117.815 118.700 0.006 0.000 2.159 186 N HA 0.056 4.797 4.740 0.001 0.000 0.217 186 N C 0.686 175.850 175.510 -0.576 0.000 1.223 186 N CA 0.043 52.915 53.050 -0.297 0.000 0.896 186 N CB -0.313 37.975 38.487 -0.331 0.000 1.064 186 N HN -0.097 nan 8.380 nan 0.000 0.518 187 T N 0.891 115.282 114.554 -0.272 0.000 2.881 187 T HA -0.085 4.266 4.350 0.001 0.000 0.270 187 T C 1.404 175.966 174.700 -0.230 0.000 1.068 187 T CA 1.377 63.321 62.100 -0.259 0.000 1.131 187 T CB -0.417 68.377 68.868 -0.123 0.000 0.871 187 T HN 0.551 nan 8.240 nan 0.000 0.479 188 W N 2.019 123.244 121.300 -0.125 0.000 2.313 188 W HA -0.273 4.388 4.660 0.001 0.000 0.293 188 W C 1.472 177.928 176.519 -0.105 0.000 1.216 188 W CA 0.995 58.281 57.345 -0.098 0.000 1.223 188 W CB -1.083 28.329 29.460 -0.079 0.000 1.138 188 W HN 0.365 nan 8.180 nan 0.000 0.535 189 Q N 1.057 120.236 119.800 -1.036 0.000 2.096 189 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 189 Q C 2.652 178.433 176.000 -0.365 0.000 0.982 189 Q CA 2.950 58.197 55.803 -0.926 0.000 0.850 189 Q CB -0.542 27.480 28.738 -1.194 0.000 0.901 189 Q HN 0.415 nan 8.270 nan 0.000 0.422 190 V N -2.252 117.464 119.914 -0.331 0.000 2.719 190 V HA -0.098 4.023 4.120 0.001 0.000 0.252 190 V C 1.935 177.995 176.094 -0.057 0.000 1.065 190 V CA 0.987 63.208 62.300 -0.132 0.000 1.086 190 V CB -0.583 31.185 31.823 -0.092 0.000 0.700 190 V HN 0.238 nan 8.190 nan 0.000 0.467 191 L N 0.179 121.375 121.223 -0.046 0.000 2.056 191 L HA -0.103 4.237 4.340 0.001 0.000 0.207 191 L C 2.915 179.807 176.870 0.037 0.000 1.078 191 L CA 2.150 56.996 54.840 0.009 0.000 0.749 191 L CB -0.670 41.408 42.059 0.032 0.000 0.901 191 L HN 0.349 nan 8.230 nan 0.000 0.433 192 E N 0.095 120.335 120.200 0.068 0.000 2.153 192 E HA -0.194 4.156 4.350 0.001 0.000 0.194 192 E C 2.181 178.813 176.600 0.054 0.000 0.988 192 E CA 1.054 57.508 56.400 0.090 0.000 0.811 192 E CB -0.090 29.715 29.700 0.174 0.000 0.746 192 E HN 0.493 nan 8.360 nan 0.000 0.466 193 A N -0.010 122.827 122.820 0.029 0.000 2.119 193 A HA 0.128 4.448 4.320 0.001 0.000 0.216 193 A C 1.761 179.358 177.584 0.023 0.000 1.152 193 A CA 1.204 53.256 52.037 0.024 0.000 0.708 193 A CB 0.005 19.016 19.000 0.018 0.000 0.805 193 A HN 0.369 nan 8.150 nan 0.000 0.460 194 G N -2.783 106.030 108.800 0.021 0.000 2.198 194 G HA2 0.241 4.201 3.960 0.001 0.000 0.156 194 G HA3 0.241 4.201 3.960 0.001 0.000 0.156 194 G C 0.298 175.213 174.900 0.026 0.000 1.012 194 G CA 0.030 45.143 45.100 0.020 0.000 0.692 194 G HN 1.361 nan 8.290 nan 0.000 0.492 195 A N 0.538 123.373 122.820 0.025 0.000 2.407 195 A HA 0.613 4.934 4.320 0.001 0.000 0.248 195 A C 0.979 178.591 177.584 0.046 0.000 1.082 195 A CA 0.804 52.863 52.037 0.036 0.000 0.785 195 A CB 0.279 19.290 19.000 0.017 0.000 1.020 195 A HN 1.113 nan 8.150 nan 0.000 0.489 196 N N -0.296 118.460 118.700 0.095 0.000 2.143 196 N HA 0.384 5.124 4.740 0.001 0.000 0.229 196 N C -0.477 175.117 175.510 0.140 0.000 1.294 196 N CA 0.527 53.660 53.050 0.139 0.000 0.883 196 N CB 0.715 39.313 38.487 0.184 0.000 1.148 196 N HN 0.714 nan 8.380 nan 0.000 0.511 197 A N 0.856 123.692 122.820 0.027 0.000 2.375 197 A HA 0.675 4.996 4.320 0.001 0.000 0.295 197 A C -1.365 176.099 177.584 -0.201 0.000 1.066 197 A CA -0.617 51.279 52.037 -0.237 0.000 0.722 197 A CB 1.006 19.781 19.000 -0.374 0.000 1.206 197 A HN 0.133 nan 8.150 nan 0.000 0.435 198 I N 3.374 123.792 120.570 -0.254 0.000 2.389 198 I HA 0.336 4.506 4.170 0.001 0.000 0.288 198 I C -0.193 175.798 176.117 -0.209 0.000 0.999 198 I CA -0.754 60.434 61.300 -0.186 0.000 1.129 198 I CB 1.211 39.120 38.000 -0.152 0.000 1.288 198 I HN 0.291 nan 8.210 nan 0.000 0.444 199 V N 5.646 125.443 119.914 -0.195 0.000 2.465 199 V HA 0.769 4.890 4.120 0.001 0.000 0.279 199 V C 0.468 176.493 176.094 -0.114 0.000 1.045 199 V CA -0.394 61.784 62.300 -0.204 0.000 0.938 199 V CB 1.335 32.937 31.823 -0.368 0.000 0.986 199 V HN 0.911 nan 8.190 nan 0.000 0.467 200 A N 3.400 126.174 122.820 -0.076 0.000 2.475 200 A HA 0.898 5.219 4.320 0.001 0.000 0.301 200 A C 0.408 178.003 177.584 0.019 0.000 1.059 200 A CA 0.118 52.130 52.037 -0.041 0.000 0.710 200 A CB 1.954 20.908 19.000 -0.077 0.000 1.288 200 A HN 0.867 nan 8.150 nan 0.000 0.408 201 G N 0.037 108.872 108.800 0.059 0.000 2.508 201 G HA2 0.298 4.259 3.960 0.001 0.000 0.217 201 G HA3 0.298 4.259 3.960 0.001 0.000 0.217 201 G C 1.546 176.537 174.900 0.151 0.000 2.004 201 G CA 1.069 46.259 45.100 0.150 0.000 0.750 201 G HN 1.360 nan 8.290 nan 0.000 0.730 202 S N 1.211 116.980 115.700 0.115 0.000 2.399 202 S HA 0.069 4.539 4.470 0.001 0.000 0.231 202 S C 2.486 177.121 174.600 0.059 0.000 1.022 202 S CA 1.568 59.833 58.200 0.108 0.000 0.983 202 S CB -0.457 62.793 63.200 0.084 0.000 0.803 202 S HN 0.730 nan 8.310 nan 0.000 0.480 203 A N 1.104 123.937 122.820 0.021 0.000 2.019 203 A HA 0.088 4.408 4.320 0.001 0.000 0.219 203 A C 2.250 179.798 177.584 -0.061 0.000 1.164 203 A CA 1.597 53.627 52.037 -0.011 0.000 0.644 203 A CB -0.703 18.284 19.000 -0.023 0.000 0.805 203 A HN 0.463 nan 8.150 nan 0.000 0.449 204 V N -2.189 117.638 119.914 -0.145 0.000 2.391 204 V HA -0.018 4.102 4.120 0.001 0.000 0.237 204 V C 2.033 177.843 176.094 -0.473 0.000 1.046 204 V CA 1.284 63.363 62.300 -0.369 0.000 1.053 204 V CB -0.906 30.543 31.823 -0.624 0.000 0.704 204 V HN 0.498 nan 8.190 nan 0.000 0.475 205 F N 1.106 120.895 119.950 -0.269 0.000 2.407 205 F HA 0.001 4.528 4.527 0.001 0.000 0.299 205 F C 1.915 177.755 175.800 0.067 0.000 1.097 205 F CA 0.871 58.712 58.000 -0.266 0.000 1.422 205 F CB -0.335 38.553 39.000 -0.186 0.000 1.067 205 F HN 0.231 nan 8.300 nan 0.000 0.539 206 N N 0.037 118.858 118.700 0.202 0.000 2.270 206 N HA 0.206 4.946 4.740 0.001 0.000 0.198 206 N C 0.423 176.024 175.510 0.151 0.000 1.117 206 N CA 0.233 53.390 53.050 0.178 0.000 0.845 206 N CB 0.130 38.692 38.487 0.125 0.000 0.980 206 N HN 0.047 nan 8.380 nan 0.000 0.486 207 A N 1.853 124.773 122.820 0.166 0.000 2.322 207 A HA 0.374 4.695 4.320 0.001 0.000 0.269 207 A C -0.863 176.809 177.584 0.147 0.000 1.094 207 A CA -0.974 51.143 52.037 0.134 0.000 0.807 207 A CB 0.563 19.627 19.000 0.108 0.000 1.047 207 A HN -0.027 nan 8.150 nan 0.000 0.487 208 P HA -0.058 nan 4.420 nan 0.000 0.219 208 P C -0.034 177.244 177.300 -0.038 0.000 1.150 208 P CA 0.962 64.070 63.100 0.013 0.000 0.814 208 P CB 0.158 31.862 31.700 0.006 0.000 0.787 209 N N -0.896 117.807 118.700 0.004 0.000 2.504 209 N HA 0.064 4.804 4.740 0.001 0.000 0.280 209 N C 0.425 175.983 175.510 0.081 0.000 1.052 209 N CA -0.474 52.561 53.050 -0.025 0.000 0.887 209 N CB 0.830 39.307 38.487 -0.017 0.000 1.323 209 N HN -0.264 nan 8.380 nan 0.000 0.509 210 Y N 1.987 122.245 120.300 -0.070 0.000 2.224 210 Y HA -0.028 4.523 4.550 0.001 0.000 0.289 210 Y C 2.250 178.086 175.900 -0.107 0.000 1.146 210 Y CA 1.180 59.207 58.100 -0.121 0.000 1.182 210 Y CB -0.947 37.421 38.460 -0.152 0.000 0.983 210 Y HN 0.696 nan 8.280 nan 0.000 0.524 211 A N 0.147 123.015 122.820 0.080 0.000 1.898 211 A HA -0.179 4.141 4.320 0.001 0.000 0.216 211 A C 2.160 179.746 177.584 0.004 0.000 1.181 211 A CA 1.646 53.697 52.037 0.023 0.000 0.620 211 A CB -0.569 18.437 19.000 0.010 0.000 0.819 211 A HN 0.481 nan 8.150 nan 0.000 0.442 212 E N -0.326 119.879 120.200 0.008 0.000 2.150 212 E HA -0.058 4.293 4.350 0.001 0.000 0.193 212 E C 2.271 178.866 176.600 -0.008 0.000 0.985 212 E CA 0.768 57.166 56.400 -0.002 0.000 0.814 212 E CB -0.227 29.474 29.700 0.000 0.000 0.752 212 E HN 0.625 nan 8.360 nan 0.000 0.466 213 A N 1.238 124.056 122.820 -0.003 0.000 1.898 213 A HA -0.133 4.188 4.320 0.001 0.000 0.216 213 A C 2.155 179.703 177.584 -0.060 0.000 1.181 213 A CA 0.861 52.881 52.037 -0.027 0.000 0.620 213 A CB -0.485 18.497 19.000 -0.029 0.000 0.819 213 A HN 0.101 nan 8.150 nan 0.000 0.442 214 I N -0.054 120.472 120.570 -0.074 0.000 2.163 214 I HA -0.301 3.870 4.170 0.001 0.000 0.243 214 I C 2.971 179.046 176.117 -0.069 0.000 1.085 214 I CA 1.154 62.397 61.300 -0.095 0.000 1.347 214 I CB -0.303 37.636 38.000 -0.102 0.000 1.044 214 I HN 0.350 nan 8.210 nan 0.000 0.408 215 A N 0.784 123.576 122.820 -0.046 0.000 1.940 215 A HA -0.150 4.171 4.320 0.001 0.000 0.219 215 A C 2.432 179.998 177.584 -0.031 0.000 1.176 215 A CA 1.939 53.955 52.037 -0.036 0.000 0.631 215 A CB -1.460 17.526 19.000 -0.024 0.000 0.814 215 A HN 0.482 nan 8.150 nan 0.000 0.446 216 G N -0.739 108.044 108.800 -0.028 0.000 2.422 216 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 216 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 216 G C 1.489 176.376 174.900 -0.021 0.000 1.146 216 G CA 1.210 46.298 45.100 -0.019 0.000 0.769 216 G HN 0.320 nan 8.290 nan 0.000 0.547 217 V N 0.485 120.374 119.914 -0.042 0.000 2.270 217 V HA -0.102 4.018 4.120 0.001 0.000 0.245 217 V C 2.758 178.822 176.094 -0.049 0.000 1.043 217 V CA 1.969 64.237 62.300 -0.053 0.000 1.014 217 V CB -0.458 31.314 31.823 -0.084 0.000 0.645 217 V HN 0.369 nan 8.190 nan 0.000 0.447 218 R N 0.513 120.979 120.500 -0.058 0.000 2.105 218 R HA -0.136 4.204 4.340 0.001 0.000 0.239 218 R C 1.102 177.386 176.300 -0.026 0.000 1.135 218 R CA 1.679 57.746 56.100 -0.054 0.000 0.967 218 R CB -0.071 30.192 30.300 -0.061 0.000 0.861 218 R HN 0.505 nan 8.270 nan 0.000 0.442 219 N N 0.335 119.026 118.700 -0.016 0.000 2.328 219 N HA -0.003 4.737 4.740 0.001 0.000 0.247 219 N C -0.761 174.757 175.510 0.013 0.000 1.165 219 N CA 0.024 53.072 53.050 -0.003 0.000 0.873 219 N CB 1.174 39.655 38.487 -0.010 0.000 1.125 219 N HN 0.006 nan 8.380 nan 0.000 0.513 220 S N 0.987 116.707 115.700 0.032 0.000 2.537 220 S HA 0.186 4.656 4.470 0.001 0.000 0.286 220 S C -0.008 174.661 174.600 0.116 0.000 1.299 220 S CA 0.239 58.488 58.200 0.081 0.000 1.067 220 S CB 0.478 63.744 63.200 0.110 0.000 0.864 220 S HN 0.133 nan 8.310 nan 0.000 0.494 221 K N 2.648 123.083 120.400 0.057 0.000 2.477 221 K HA 0.341 4.662 4.320 0.001 0.000 0.255 221 K C -0.550 175.805 176.600 -0.408 0.000 0.952 221 K CA -0.971 55.273 56.287 -0.072 0.000 0.826 221 K CB 1.454 33.896 32.500 -0.097 0.000 1.331 221 K HN 0.633 nan 8.250 nan 0.000 0.437 222 R N 2.683 122.671 120.500 -0.853 0.000 2.478 222 R HA -0.037 4.304 4.340 0.001 0.000 0.281 222 R C -1.948 173.923 176.300 -0.716 0.000 0.939 222 R CA -0.531 54.694 56.100 -1.459 0.000 1.120 222 R CB 0.106 29.801 30.300 -1.008 0.000 0.885 222 R HN 0.357 nan 8.270 nan 0.000 0.415 223 P HA 0.153 nan 4.420 nan 0.000 0.276 223 P C -0.773 176.396 177.300 -0.217 0.000 1.230 223 P CA 0.131 63.077 63.100 -0.256 0.000 0.776 223 P CB 1.390 33.010 31.700 -0.134 0.000 0.888 224 E N 0.000 120.108 120.200 -0.153 0.000 2.725 224 E HA 0.000 4.350 4.350 0.001 0.000 0.291 224 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 224 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440