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 2ew8_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRLKDKLAVI TGGANGIGRA IAERFAVEGA DIAIADLVPA PEAEAAIRNL DATA SEQUENCE GRRVLTVKCD VSQPGDVEAF GKQVISTFGR CDILVNNAGI YPLIPFDELT DATA SEQUENCE FEQWKKTFEI NVDSGFLMAK AFVPGMKRNG WGRIINLTST TYWLKIEAYT DATA SEQUENCE HYISTKAANI GFTRALASDL GKDGITVNAI APSLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXNMLQAIP RLQVPLDLTG AAAFLASDDA SFITGQTLAV DGGMVRH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 3 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 4 R N -0.020 120.460 120.500 -0.033 0.000 2.152 4 R HA 0.055 4.395 4.340 0.000 0.000 0.232 4 R C 1.273 177.517 176.300 -0.093 0.000 1.117 4 R CA 0.999 57.072 56.100 -0.045 0.000 0.981 4 R CB 0.260 30.551 30.300 -0.015 0.000 0.870 4 R HN 0.199 nan 8.270 nan 0.000 0.451 5 L N 0.705 121.860 121.223 -0.114 0.000 2.872 5 L HA 0.208 4.548 4.340 0.000 0.000 0.245 5 L C 0.140 176.922 176.870 -0.148 0.000 1.211 5 L CA -0.340 54.399 54.840 -0.168 0.000 1.013 5 L CB 0.073 41.997 42.059 -0.226 0.000 1.326 5 L HN -0.049 nan 8.230 nan 0.000 0.525 6 K N 1.644 121.972 120.400 -0.121 0.000 2.530 6 K HA -0.110 4.210 4.320 0.000 0.000 0.280 6 K C 0.182 176.706 176.600 -0.126 0.000 1.004 6 K CA 0.601 56.827 56.287 -0.100 0.000 1.071 6 K CB 0.236 32.685 32.500 -0.084 0.000 0.876 6 K HN 0.197 nan 8.250 nan 0.000 0.487 7 D N 1.485 121.829 120.400 -0.094 0.000 3.012 7 D HA -0.178 4.462 4.640 0.000 0.000 0.222 7 D C -0.588 175.638 176.300 -0.123 0.000 1.167 7 D CA 1.213 55.158 54.000 -0.092 0.000 0.854 7 D CB -0.304 40.440 40.800 -0.093 0.000 1.107 7 D HN 0.461 nan 8.370 nan 0.000 0.421 8 K N 0.378 120.691 120.400 -0.145 0.000 2.095 8 K HA 0.513 4.833 4.320 0.000 0.000 0.252 8 K C 0.200 176.716 176.600 -0.141 0.000 0.977 8 K CA -0.768 55.420 56.287 -0.165 0.000 0.900 8 K CB 2.036 34.417 32.500 -0.199 0.000 1.060 8 K HN 0.055 nan 8.250 nan 0.000 0.449 9 L N 1.662 122.792 121.223 -0.154 0.000 2.305 9 L HA 0.510 4.850 4.340 0.000 0.000 0.284 9 L C -1.075 175.671 176.870 -0.206 0.000 1.013 9 L CA -0.332 54.355 54.840 -0.254 0.000 0.819 9 L CB 1.067 42.937 42.059 -0.315 0.000 1.227 9 L HN 0.712 nan 8.230 nan 0.000 0.417 10 A N 5.296 128.013 122.820 -0.171 0.000 2.342 10 A HA 0.724 5.044 4.320 0.000 0.000 0.323 10 A C -1.064 176.462 177.584 -0.098 0.000 1.125 10 A CA -0.494 51.512 52.037 -0.050 0.000 0.785 10 A CB 1.718 20.838 19.000 0.201 0.000 1.221 10 A HN 0.478 nan 8.150 nan 0.000 0.463 11 V N 2.968 122.818 119.914 -0.106 0.000 2.435 11 V HA 0.443 4.563 4.120 0.000 0.000 0.290 11 V C -0.915 175.189 176.094 0.018 0.000 1.030 11 V CA -0.163 62.103 62.300 -0.056 0.000 0.881 11 V CB 1.212 32.938 31.823 -0.162 0.000 0.983 11 V HN 0.684 nan 8.190 nan 0.000 0.445 12 I N 4.291 124.877 120.570 0.028 0.000 2.439 12 I HA 0.337 4.508 4.170 0.000 0.000 0.283 12 I C 0.502 176.606 176.117 -0.022 0.000 1.023 12 I CA -0.140 61.151 61.300 -0.016 0.000 1.100 12 I CB 2.096 40.051 38.000 -0.075 0.000 1.238 12 I HN 0.711 nan 8.210 nan 0.000 0.445 13 T N 1.804 116.341 114.554 -0.029 0.000 2.907 13 T HA 0.520 4.870 4.350 0.000 0.000 0.298 13 T C 1.069 175.734 174.700 -0.058 0.000 1.017 13 T CA 0.007 62.065 62.100 -0.071 0.000 1.118 13 T CB 1.233 70.065 68.868 -0.061 0.000 0.948 13 T HN 1.234 nan 8.240 nan 0.000 0.531 14 G N 1.663 110.423 108.800 -0.068 0.000 2.249 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.273 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.273 14 G C 0.742 175.620 174.900 -0.038 0.000 1.036 14 G CA 0.014 45.087 45.100 -0.045 0.000 0.824 14 G HN 1.481 nan 8.290 nan 0.000 0.504 15 G N -0.934 107.841 108.800 -0.042 0.000 3.233 15 G HA2 0.503 4.463 3.960 0.000 0.000 0.227 15 G HA3 0.503 4.463 3.960 0.000 0.000 0.227 15 G C 1.422 176.306 174.900 -0.026 0.000 1.175 15 G CA 1.344 46.419 45.100 -0.040 0.000 0.781 15 G HN 1.304 nan 8.290 nan 0.000 0.542 16 A N 0.254 123.063 122.820 -0.018 0.000 2.016 16 A HA 0.211 4.531 4.320 0.000 0.000 0.217 16 A C 1.174 178.753 177.584 -0.008 0.000 1.162 16 A CA 0.577 52.609 52.037 -0.009 0.000 0.662 16 A CB 0.074 19.070 19.000 -0.007 0.000 0.812 16 A HN 0.349 nan 8.150 nan 0.000 0.450 17 N N -3.302 115.392 118.700 -0.010 0.000 2.902 17 N HA 0.448 5.188 4.740 0.000 0.000 0.268 17 N C 0.599 176.105 175.510 -0.007 0.000 1.450 17 N CA 0.197 53.244 53.050 -0.006 0.000 0.819 17 N CB 0.666 39.154 38.487 0.001 0.000 1.540 17 N HN 0.452 nan 8.380 nan 0.000 0.545 18 G N 0.854 109.653 108.800 -0.002 0.000 2.614 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.303 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.303 18 G C 1.058 175.947 174.900 -0.018 0.000 1.270 18 G CA 0.721 45.820 45.100 -0.002 0.000 0.988 18 G HN 0.566 nan 8.290 nan 0.000 0.551 19 I N 1.723 122.282 120.570 -0.019 0.000 2.208 19 I HA -0.123 4.048 4.170 0.000 0.000 0.245 19 I C 3.123 179.202 176.117 -0.062 0.000 1.097 19 I CA 1.866 63.144 61.300 -0.036 0.000 1.363 19 I CB -0.872 37.109 38.000 -0.031 0.000 1.051 19 I HN 0.653 nan 8.210 nan 0.000 0.413 20 G N 0.821 109.589 108.800 -0.053 0.000 2.491 20 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 20 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 20 G C 1.767 176.609 174.900 -0.096 0.000 1.180 20 G CA 0.999 46.053 45.100 -0.077 0.000 0.774 20 G HN 0.314 nan 8.290 nan 0.000 0.562 21 R N 0.674 121.136 120.500 -0.063 0.000 2.081 21 R HA 0.019 4.359 4.340 0.000 0.000 0.235 21 R C 2.857 179.115 176.300 -0.070 0.000 1.131 21 R CA 1.578 57.644 56.100 -0.055 0.000 0.960 21 R CB -0.489 29.794 30.300 -0.029 0.000 0.856 21 R HN 0.281 nan 8.270 nan 0.000 0.436 22 A N 1.270 124.051 122.820 -0.066 0.000 1.908 22 A HA -0.167 4.153 4.320 0.000 0.000 0.218 22 A C 2.189 179.707 177.584 -0.110 0.000 1.181 22 A CA 1.619 53.619 52.037 -0.062 0.000 0.627 22 A CB -0.539 18.434 19.000 -0.044 0.000 0.818 22 A HN 0.402 nan 8.150 nan 0.000 0.445 23 I N -0.469 119.985 120.570 -0.193 0.000 2.252 23 I HA -0.264 3.907 4.170 0.000 0.000 0.245 23 I C 2.984 178.788 176.117 -0.522 0.000 1.102 23 I CA 0.951 62.007 61.300 -0.407 0.000 1.385 23 I CB -0.368 37.331 38.000 -0.503 0.000 1.064 23 I HN 0.374 nan 8.210 nan 0.000 0.414 24 A N 0.646 123.276 122.820 -0.316 0.000 1.883 24 A HA -0.236 4.084 4.320 0.000 0.000 0.217 24 A C 2.215 179.768 177.584 -0.052 0.000 1.186 24 A CA 1.777 53.705 52.037 -0.181 0.000 0.624 24 A CB -0.608 18.336 19.000 -0.092 0.000 0.822 24 A HN 0.449 nan 8.150 nan 0.000 0.444 25 E N -1.032 119.145 120.200 -0.039 0.000 2.077 25 E HA -0.223 4.127 4.350 0.000 0.000 0.193 25 E C 2.299 178.930 176.600 0.052 0.000 0.989 25 E CA 1.248 57.655 56.400 0.012 0.000 0.800 25 E CB -0.167 29.536 29.700 0.004 0.000 0.746 25 E HN 0.465 nan 8.360 nan 0.000 0.452 26 R N 0.812 121.342 120.500 0.050 0.000 2.081 26 R HA -0.140 4.200 4.340 0.000 0.000 0.235 26 R C 1.936 178.403 176.300 0.278 0.000 1.131 26 R CA 1.361 57.540 56.100 0.133 0.000 0.960 26 R CB -0.673 29.705 30.300 0.129 0.000 0.856 26 R HN 0.085 nan 8.270 nan 0.000 0.436 27 F N 0.541 120.496 119.950 0.009 0.000 2.171 27 F HA 0.021 4.549 4.527 0.000 0.000 0.300 27 F C 2.333 178.129 175.800 -0.006 0.000 1.090 27 F CA 0.837 58.838 58.000 0.002 0.000 1.293 27 F CB -1.291 37.704 39.000 -0.008 0.000 1.013 27 F HN 0.222 nan 8.300 nan 0.000 0.486 28 A N -0.201 122.733 122.820 0.190 0.000 1.902 28 A HA -0.110 4.210 4.320 0.000 0.000 0.217 28 A C 2.457 180.084 177.584 0.072 0.000 1.181 28 A CA 1.719 53.815 52.037 0.097 0.000 0.623 28 A CB -1.173 17.869 19.000 0.070 0.000 0.818 28 A HN 0.157 nan 8.150 nan 0.000 0.443 29 V N 0.629 120.592 119.914 0.081 0.000 2.407 29 V HA -0.195 3.926 4.120 0.000 0.000 0.248 29 V C 2.059 178.182 176.094 0.048 0.000 1.055 29 V CA 1.960 64.295 62.300 0.059 0.000 1.049 29 V CB -0.672 31.189 31.823 0.063 0.000 0.662 29 V HN 0.547 nan 8.190 nan 0.000 0.455 30 E N -0.213 120.022 120.200 0.058 0.000 2.511 30 E HA 0.108 4.458 4.350 0.000 0.000 0.196 30 E C 1.727 178.319 176.600 -0.013 0.000 1.066 30 E CA 0.831 57.242 56.400 0.019 0.000 0.871 30 E CB 0.206 29.907 29.700 0.001 0.000 0.863 30 E HN 0.695 nan 8.360 nan 0.000 0.520 31 G N 0.830 109.630 108.800 0.000 0.000 2.179 31 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 31 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 31 G C 0.387 175.269 174.900 -0.029 0.000 0.990 31 G CA 0.031 45.121 45.100 -0.017 0.000 0.646 31 G HN 0.487 nan 8.290 nan 0.000 0.517 32 A N 0.066 122.873 122.820 -0.020 0.000 2.304 32 A HA 0.660 4.980 4.320 0.000 0.000 0.301 32 A C 0.018 177.594 177.584 -0.014 0.000 1.132 32 A CA -0.246 51.769 52.037 -0.036 0.000 0.819 32 A CB 0.676 19.649 19.000 -0.045 0.000 1.094 32 A HN 0.180 nan 8.150 nan 0.000 0.492 33 D N 0.526 120.890 120.400 -0.061 0.000 2.312 33 D HA 0.464 5.104 4.640 0.000 0.000 0.248 33 D C -0.173 176.031 176.300 -0.160 0.000 1.086 33 D CA 0.253 54.210 54.000 -0.073 0.000 0.948 33 D CB 1.111 41.870 40.800 -0.068 0.000 1.162 33 D HN 0.223 nan 8.370 nan 0.000 0.446 34 I N 0.298 120.792 120.570 -0.127 0.000 2.646 34 I HA 0.526 4.696 4.170 0.000 0.000 0.299 34 I C -0.192 175.847 176.117 -0.130 0.000 1.036 34 I CA -1.089 60.143 61.300 -0.112 0.000 1.074 34 I CB 1.223 39.224 38.000 0.001 0.000 1.258 34 I HN 0.275 nan 8.210 nan 0.000 0.430 35 A N 7.032 129.793 122.820 -0.098 0.000 2.357 35 A HA 0.801 5.121 4.320 0.000 0.000 0.295 35 A C -0.801 176.895 177.584 0.188 0.000 1.121 35 A CA -0.397 51.680 52.037 0.066 0.000 0.742 35 A CB 0.840 19.818 19.000 -0.036 0.000 1.181 35 A HN 0.602 nan 8.150 nan 0.000 0.454 36 I N 2.039 122.738 120.570 0.215 0.000 2.412 36 I HA 0.596 4.766 4.170 0.000 0.000 0.296 36 I C 0.485 176.660 176.117 0.097 0.000 0.987 36 I CA -0.459 60.918 61.300 0.129 0.000 1.180 36 I CB 2.109 40.149 38.000 0.065 0.000 1.340 36 I HN 0.698 nan 8.210 nan 0.000 0.455 37 A N 5.008 127.750 122.820 -0.130 0.000 2.304 37 A HA 0.749 5.070 4.320 0.000 0.000 0.314 37 A C -1.012 176.448 177.584 -0.207 0.000 1.187 37 A CA -0.268 51.523 52.037 -0.409 0.000 0.810 37 A CB 0.975 19.383 19.000 -0.987 0.000 1.183 37 A HN 0.693 nan 8.150 nan 0.000 0.487 38 D N 1.285 121.603 120.400 -0.136 0.000 2.694 38 D HA 0.238 4.878 4.640 0.000 0.000 0.260 38 D C 0.406 176.672 176.300 -0.055 0.000 1.250 38 D CA -0.542 53.409 54.000 -0.082 0.000 0.763 38 D CB 1.163 41.934 40.800 -0.048 0.000 1.311 38 D HN 0.245 nan 8.370 nan 0.000 0.420 39 L N 0.410 121.607 121.223 -0.044 0.000 2.341 39 L HA 0.100 4.441 4.340 0.000 0.000 0.214 39 L C 1.046 177.905 176.870 -0.018 0.000 1.115 39 L CA 0.506 55.328 54.840 -0.030 0.000 0.820 39 L CB -0.020 42.020 42.059 -0.032 0.000 0.944 39 L HN 0.266 nan 8.230 nan 0.000 0.452 40 V N -4.486 115.419 119.914 -0.016 0.000 3.019 40 V HA 0.611 4.731 4.120 0.000 0.000 0.317 40 V C -2.606 173.489 176.094 0.000 0.000 1.094 40 V CA -2.436 59.860 62.300 -0.007 0.000 1.000 40 V CB 1.112 32.930 31.823 -0.009 0.000 1.060 40 V HN -0.163 nan 8.190 nan 0.000 0.443 41 P HA 0.515 nan 4.420 nan 0.000 0.274 41 P C -0.589 176.719 177.300 0.013 0.000 1.237 41 P CA -0.154 62.955 63.100 0.015 0.000 0.793 41 P CB 0.955 32.664 31.700 0.015 0.000 0.977 42 A N 2.763 125.595 122.820 0.020 0.000 3.214 42 A HA 0.399 4.719 4.320 0.000 0.000 0.304 42 A C -1.841 175.756 177.584 0.021 0.000 0.969 42 A CA -1.029 51.019 52.037 0.018 0.000 0.986 42 A CB -0.198 18.814 19.000 0.020 0.000 1.073 42 A HN 0.309 nan 8.150 nan 0.000 0.487 43 P HA -0.165 nan 4.420 nan 0.000 0.215 43 P C 1.035 178.346 177.300 0.017 0.000 1.157 43 P CA 1.451 64.562 63.100 0.019 0.000 0.868 43 P CB 0.343 32.052 31.700 0.015 0.000 0.788 44 E N -0.170 120.038 120.200 0.014 0.000 2.077 44 E HA -0.137 4.213 4.350 0.000 0.000 0.193 44 E C 2.120 178.728 176.600 0.013 0.000 0.989 44 E CA 1.568 57.975 56.400 0.012 0.000 0.800 44 E CB -1.259 28.446 29.700 0.008 0.000 0.746 44 E HN 0.161 nan 8.360 nan 0.000 0.452 45 A N 1.256 124.084 122.820 0.013 0.000 1.855 45 A HA -0.224 4.096 4.320 0.000 0.000 0.215 45 A C 2.033 179.631 177.584 0.023 0.000 1.191 45 A CA 1.564 53.609 52.037 0.014 0.000 0.613 45 A CB -0.499 18.507 19.000 0.011 0.000 0.829 45 A HN 0.197 nan 8.150 nan 0.000 0.442 46 E N -0.117 120.101 120.200 0.030 0.000 2.118 46 E HA -0.169 4.181 4.350 0.000 0.000 0.195 46 E C 2.318 178.938 176.600 0.033 0.000 0.992 46 E CA 0.980 57.403 56.400 0.038 0.000 0.804 46 E CB -0.322 29.404 29.700 0.042 0.000 0.741 46 E HN 0.619 nan 8.360 nan 0.000 0.458 47 A N 1.758 124.594 122.820 0.026 0.000 1.858 47 A HA -0.135 4.185 4.320 0.000 0.000 0.216 47 A C 2.466 180.063 177.584 0.023 0.000 1.190 47 A CA 1.854 53.904 52.037 0.023 0.000 0.617 47 A CB -0.817 18.194 19.000 0.018 0.000 0.827 47 A HN 0.298 nan 8.150 nan 0.000 0.443 48 A N -0.160 122.673 122.820 0.021 0.000 1.908 48 A HA -0.130 4.190 4.320 0.000 0.000 0.218 48 A C 2.147 179.746 177.584 0.025 0.000 1.181 48 A CA 1.693 53.742 52.037 0.020 0.000 0.627 48 A CB -0.678 18.332 19.000 0.017 0.000 0.818 48 A HN 0.527 nan 8.150 nan 0.000 0.445 49 I N -1.044 119.544 120.570 0.030 0.000 2.202 49 I HA -0.244 3.927 4.170 0.000 0.000 0.242 49 I C 2.717 178.857 176.117 0.039 0.000 1.091 49 I CA 1.255 62.578 61.300 0.037 0.000 1.368 49 I CB -0.372 37.654 38.000 0.043 0.000 1.058 49 I HN 0.282 nan 8.210 nan 0.000 0.410 50 R N 0.497 121.020 120.500 0.038 0.000 2.115 50 R HA -0.136 4.204 4.340 0.000 0.000 0.230 50 R C 2.040 178.357 176.300 0.029 0.000 1.111 50 R CA 1.013 57.135 56.100 0.037 0.000 0.976 50 R CB -0.571 29.750 30.300 0.035 0.000 0.870 50 R HN 0.445 nan 8.270 nan 0.000 0.445 51 N N 1.204 119.919 118.700 0.026 0.000 2.381 51 N HA -0.090 4.650 4.740 0.000 0.000 0.182 51 N C 1.359 176.882 175.510 0.022 0.000 1.025 51 N CA 0.742 53.805 53.050 0.021 0.000 0.888 51 N CB 0.179 38.678 38.487 0.019 0.000 0.965 51 N HN 0.224 nan 8.380 nan 0.000 0.438 52 L N -0.220 121.018 121.223 0.026 0.000 2.599 52 L HA 0.135 4.475 4.340 0.000 0.000 0.230 52 L C 1.198 178.083 176.870 0.025 0.000 1.141 52 L CA 0.400 55.256 54.840 0.026 0.000 0.877 52 L CB -0.132 41.945 42.059 0.031 0.000 1.009 52 L HN 0.226 nan 8.230 nan 0.000 0.447 53 G N 0.015 108.830 108.800 0.026 0.000 2.143 53 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 53 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 53 G C 0.224 175.142 174.900 0.031 0.000 0.981 53 G CA -0.214 44.901 45.100 0.025 0.000 0.665 53 G HN 0.178 nan 8.290 nan 0.000 0.528 54 R N -0.229 120.295 120.500 0.039 0.000 2.720 54 R HA 0.626 4.966 4.340 0.000 0.000 0.272 54 R C 0.679 177.021 176.300 0.071 0.000 0.991 54 R CA -0.844 55.286 56.100 0.050 0.000 1.010 54 R CB 0.701 31.028 30.300 0.046 0.000 1.141 54 R HN 0.359 nan 8.270 nan 0.000 0.494 55 R N 0.074 120.637 120.500 0.105 0.000 2.410 55 R HA 0.519 4.859 4.340 0.000 0.000 0.288 55 R C -0.420 175.999 176.300 0.198 0.000 1.051 55 R CA -0.613 55.585 56.100 0.164 0.000 1.021 55 R CB 1.398 31.849 30.300 0.252 0.000 1.032 55 R HN 0.255 nan 8.270 nan 0.000 0.481 56 V N 4.142 124.178 119.914 0.205 0.000 2.888 56 V HA 0.556 4.676 4.120 0.000 0.000 0.309 56 V C -1.884 174.357 176.094 0.245 0.000 1.114 56 V CA -0.927 61.494 62.300 0.202 0.000 0.940 56 V CB 2.178 34.069 31.823 0.113 0.000 1.021 56 V HN 0.572 nan 8.190 nan 0.000 0.426 57 L N 5.038 126.438 121.223 0.295 0.000 2.410 57 L HA 0.875 5.215 4.340 0.000 0.000 0.270 57 L C -0.506 176.498 176.870 0.222 0.000 0.983 57 L CA 0.404 55.404 54.840 0.266 0.000 0.822 57 L CB 2.411 44.703 42.059 0.387 0.000 1.285 57 L HN 0.749 nan 8.230 nan 0.000 0.409 58 T N 4.346 119.002 114.554 0.171 0.000 2.812 58 T HA 0.675 5.025 4.350 0.000 0.000 0.282 58 T C -1.011 173.787 174.700 0.164 0.000 0.990 58 T CA -0.379 61.813 62.100 0.153 0.000 0.960 58 T CB 1.507 70.431 68.868 0.094 0.000 0.948 58 T HN 0.362 nan 8.240 nan 0.000 0.438 59 V N 3.847 123.882 119.914 0.202 0.000 2.409 59 V HA 0.412 4.532 4.120 0.000 0.000 0.291 59 V C 0.150 176.297 176.094 0.087 0.000 1.020 59 V CA -1.162 61.256 62.300 0.196 0.000 0.848 59 V CB 1.610 33.678 31.823 0.409 0.000 0.990 59 V HN 0.704 nan 8.190 nan 0.000 0.430 60 K N 3.888 124.327 120.400 0.065 0.000 2.419 60 K HA 0.273 4.593 4.320 0.000 0.000 0.282 60 K C -0.713 175.897 176.600 0.016 0.000 1.056 60 K CA 0.455 56.757 56.287 0.026 0.000 1.035 60 K CB -0.059 32.459 32.500 0.029 0.000 0.921 60 K HN 0.838 nan 8.250 nan 0.000 0.472 61 C N 4.815 124.096 119.300 -0.032 0.000 3.006 61 C HA 0.389 4.849 4.460 0.000 0.000 0.359 61 C C -1.696 173.249 174.990 -0.074 0.000 1.103 61 C CA -0.994 57.991 59.018 -0.055 0.000 1.286 61 C CB 1.208 28.870 27.740 -0.130 0.000 1.694 61 C HN 0.942 nan 8.230 nan 0.000 0.511 62 D N 3.436 123.807 120.400 -0.047 0.000 2.456 62 D HA 0.205 4.845 4.640 0.000 0.000 0.219 62 D C 1.387 177.657 176.300 -0.050 0.000 1.126 62 D CA -0.084 53.889 54.000 -0.045 0.000 0.890 62 D CB 1.340 42.125 40.800 -0.025 0.000 1.025 62 D HN 0.744 nan 8.370 nan 0.000 0.511 63 V N 2.203 122.073 119.914 -0.074 0.000 3.140 63 V HA -0.151 3.969 4.120 0.000 0.000 0.269 63 V C 1.574 177.648 176.094 -0.033 0.000 1.149 63 V CA 1.789 64.048 62.300 -0.068 0.000 1.162 63 V CB -1.080 30.692 31.823 -0.086 0.000 0.756 63 V HN 0.488 nan 8.190 nan 0.000 0.523 64 S N -1.253 114.430 115.700 -0.028 0.000 2.524 64 S HA 0.140 4.610 4.470 0.000 0.000 0.216 64 S C 0.925 175.524 174.600 -0.002 0.000 0.987 64 S CA -0.241 57.948 58.200 -0.017 0.000 0.909 64 S CB -0.268 62.917 63.200 -0.025 0.000 0.781 64 S HN 0.661 nan 8.310 nan 0.000 0.521 65 Q N 1.683 121.483 119.800 -0.001 0.000 2.278 65 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 65 Q C -2.164 173.849 176.000 0.021 0.000 0.928 65 Q CA -2.336 53.472 55.803 0.009 0.000 0.932 65 Q CB 1.249 29.991 28.738 0.006 0.000 1.221 65 Q HN 0.116 nan 8.270 nan 0.000 0.434 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 1.239 178.557 177.300 0.029 0.000 1.153 66 P CA 1.706 64.829 63.100 0.038 0.000 0.858 66 P CB 0.255 31.983 31.700 0.047 0.000 0.789 67 G N -0.262 108.554 108.800 0.027 0.000 2.446 67 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 67 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 67 G C 1.166 176.088 174.900 0.038 0.000 1.168 67 G CA 1.268 46.385 45.100 0.027 0.000 0.771 67 G HN 0.189 nan 8.290 nan 0.000 0.551 68 D N -0.058 120.364 120.400 0.038 0.000 2.092 68 D HA -0.097 4.544 4.640 0.000 0.000 0.193 68 D C 2.760 179.115 176.300 0.091 0.000 0.994 68 D CA 1.036 55.068 54.000 0.053 0.000 0.828 68 D CB -0.424 40.391 40.800 0.024 0.000 0.963 68 D HN 0.178 nan 8.370 nan 0.000 0.450 69 V N 0.612 120.567 119.914 0.068 0.000 2.295 69 V HA -0.241 3.879 4.120 0.000 0.000 0.246 69 V C 2.351 178.501 176.094 0.094 0.000 1.049 69 V CA 1.898 64.258 62.300 0.101 0.000 1.024 69 V CB -0.509 31.341 31.823 0.045 0.000 0.648 69 V HN 0.262 nan 8.190 nan 0.000 0.447 70 E N 0.241 120.459 120.200 0.030 0.000 2.077 70 E HA -0.238 4.112 4.350 0.000 0.000 0.193 70 E C 2.214 178.821 176.600 0.012 0.000 0.989 70 E CA 1.426 57.818 56.400 -0.014 0.000 0.800 70 E CB -0.221 29.472 29.700 -0.012 0.000 0.746 70 E HN 0.572 nan 8.360 nan 0.000 0.452 71 A N 0.413 123.268 122.820 0.059 0.000 1.930 71 A HA -0.148 4.172 4.320 0.000 0.000 0.217 71 A C 1.943 179.598 177.584 0.117 0.000 1.175 71 A CA 1.107 53.186 52.037 0.070 0.000 0.627 71 A CB -0.759 18.288 19.000 0.078 0.000 0.815 71 A HN 0.515 nan 8.150 nan 0.000 0.443 72 F N 1.225 121.191 119.950 0.028 0.000 2.146 72 F HA 0.029 4.557 4.527 0.000 0.000 0.298 72 F C 2.229 178.101 175.800 0.121 0.000 1.096 72 F CA 1.333 59.383 58.000 0.083 0.000 1.275 72 F CB -0.732 38.329 39.000 0.102 0.000 1.008 72 F HN 0.185 nan 8.300 nan 0.000 0.480 73 G N 0.458 109.225 108.800 -0.055 0.000 2.433 73 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 73 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 73 G C 1.742 176.567 174.900 -0.126 0.000 1.186 73 G CA 0.953 45.889 45.100 -0.273 0.000 0.779 73 G HN 0.366 nan 8.290 nan 0.000 0.543 74 K N -0.059 120.290 120.400 -0.083 0.000 2.103 74 K HA -0.133 4.187 4.320 0.000 0.000 0.207 74 K C 2.559 179.142 176.600 -0.029 0.000 1.048 74 K CA 1.428 57.691 56.287 -0.040 0.000 0.930 74 K CB -0.178 32.307 32.500 -0.024 0.000 0.716 74 K HN 0.425 nan 8.250 nan 0.000 0.444 75 Q N 0.799 120.571 119.800 -0.047 0.000 2.079 75 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 75 Q C 2.009 177.981 176.000 -0.046 0.000 0.974 75 Q CA 1.188 56.966 55.803 -0.042 0.000 0.840 75 Q CB 0.195 28.923 28.738 -0.016 0.000 0.898 75 Q HN 0.109 nan 8.270 nan 0.000 0.430 76 V N 1.008 120.858 119.914 -0.106 0.000 2.307 76 V HA -0.253 3.867 4.120 0.000 0.000 0.245 76 V C 2.302 178.501 176.094 0.176 0.000 1.045 76 V CA 1.205 63.527 62.300 0.036 0.000 1.024 76 V CB -0.435 31.316 31.823 -0.120 0.000 0.651 76 V HN 0.433 nan 8.190 nan 0.000 0.449 77 I N 0.242 120.887 120.570 0.123 0.000 2.315 77 I HA -0.171 3.999 4.170 0.000 0.000 0.248 77 I C 2.698 178.854 176.117 0.065 0.000 1.117 77 I CA 1.991 63.362 61.300 0.118 0.000 1.404 77 I CB -1.371 36.684 38.000 0.091 0.000 1.071 77 I HN 0.410 nan 8.210 nan 0.000 0.419 78 S N 0.026 115.739 115.700 0.022 0.000 2.402 78 S HA -0.138 4.332 4.470 0.000 0.000 0.229 78 S C 2.015 176.579 174.600 -0.060 0.000 1.021 78 S CA 2.033 60.224 58.200 -0.015 0.000 0.974 78 S CB -0.141 63.045 63.200 -0.024 0.000 0.800 78 S HN 0.473 nan 8.310 nan 0.000 0.484 79 T N 0.453 114.947 114.554 -0.100 0.000 2.852 79 T HA 0.187 4.537 4.350 0.000 0.000 0.256 79 T C 0.921 175.348 174.700 -0.455 0.000 1.038 79 T CA 1.096 63.000 62.100 -0.327 0.000 1.141 79 T CB -0.257 68.301 68.868 -0.517 0.000 0.869 79 T HN 0.517 nan 8.240 nan 0.000 0.439 80 F N 0.048 119.984 119.950 -0.023 0.000 2.717 80 F HA 0.430 4.957 4.527 0.000 0.000 0.297 80 F C 1.903 177.693 175.800 -0.016 0.000 1.113 80 F CA -0.083 57.904 58.000 -0.021 0.000 1.319 80 F CB 0.057 39.040 39.000 -0.029 0.000 1.097 80 F HN 0.260 nan 8.300 nan 0.000 0.595 81 G N 1.716 110.605 108.800 0.149 0.000 2.155 81 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 81 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 81 G C 0.198 175.156 174.900 0.096 0.000 0.983 81 G CA 0.371 45.526 45.100 0.092 0.000 0.676 81 G HN 0.597 nan 8.290 nan 0.000 0.528 82 R N -2.654 117.918 120.500 0.121 0.000 2.828 82 R HA 0.574 4.914 4.340 0.000 0.000 0.280 82 R C -1.497 174.819 176.300 0.027 0.000 1.020 82 R CA -0.469 55.677 56.100 0.077 0.000 0.855 82 R CB 0.513 30.840 30.300 0.045 0.000 1.278 82 R HN 0.924 nan 8.270 nan 0.000 0.495 83 C N 2.050 121.355 119.300 0.007 0.000 2.789 83 C HA 0.424 4.884 4.460 0.000 0.000 0.367 83 C C -0.164 174.812 174.990 -0.025 0.000 1.062 83 C CA -0.403 58.542 59.018 -0.122 0.000 1.297 83 C CB 0.873 28.419 27.740 -0.325 0.000 1.794 83 C HN 0.944 nan 8.230 nan 0.000 0.474 84 D N 3.043 123.442 120.400 -0.001 0.000 2.338 84 D HA 0.208 4.848 4.640 0.000 0.000 0.208 84 D C 0.203 176.624 176.300 0.201 0.000 0.997 84 D CA 0.929 55.032 54.000 0.172 0.000 0.880 84 D CB 0.709 41.600 40.800 0.152 0.000 0.980 84 D HN 0.573 nan 8.370 nan 0.000 0.509 85 I N 1.420 122.025 120.570 0.059 0.000 2.499 85 I HA 0.223 4.394 4.170 0.000 0.000 0.288 85 I C -1.297 174.819 176.117 -0.003 0.000 1.048 85 I CA -0.974 60.360 61.300 0.056 0.000 1.062 85 I CB 2.868 40.916 38.000 0.080 0.000 1.238 85 I HN -0.226 nan 8.210 nan 0.000 0.426 86 L N 8.293 129.530 121.223 0.023 0.000 2.343 86 L HA 0.600 4.940 4.340 0.000 0.000 0.278 86 L C -1.126 175.793 176.870 0.083 0.000 0.996 86 L CA -0.423 54.434 54.840 0.029 0.000 0.831 86 L CB 1.659 43.764 42.059 0.078 0.000 1.232 86 L HN 0.329 nan 8.230 nan 0.000 0.413 87 V N 5.348 125.310 119.914 0.080 0.000 2.293 87 V HA 0.412 4.532 4.120 0.000 0.000 0.275 87 V C -0.019 176.103 176.094 0.046 0.000 1.021 87 V CA -0.648 61.691 62.300 0.065 0.000 0.815 87 V CB 0.906 32.741 31.823 0.020 0.000 1.025 87 V HN 0.701 nan 8.190 nan 0.000 0.448 88 N N 4.026 122.763 118.700 0.062 0.000 2.605 88 N HA 0.061 4.801 4.740 0.000 0.000 0.258 88 N C 0.891 176.412 175.510 0.018 0.000 1.156 88 N CA 0.123 53.203 53.050 0.050 0.000 1.008 88 N CB 0.595 39.131 38.487 0.081 0.000 1.354 88 N HN 0.753 nan 8.380 nan 0.000 0.509 89 N N 1.151 119.851 118.700 -0.001 0.000 2.388 89 N HA 0.032 4.772 4.740 0.000 0.000 0.176 89 N C 0.295 175.803 175.510 -0.004 0.000 1.062 89 N CA -0.195 52.850 53.050 -0.010 0.000 0.895 89 N CB 0.306 38.776 38.487 -0.029 0.000 1.018 89 N HN 0.363 nan 8.380 nan 0.000 0.456 90 A N -0.287 122.524 122.820 -0.015 0.000 2.561 90 A HA 0.511 4.831 4.320 0.000 0.000 0.234 90 A C 0.649 178.231 177.584 -0.003 0.000 1.055 90 A CA 0.714 52.741 52.037 -0.017 0.000 0.756 90 A CB -0.516 18.459 19.000 -0.040 0.000 0.986 90 A HN 0.519 nan 8.150 nan 0.000 0.505 91 G N 0.194 109.003 108.800 0.016 0.000 2.361 91 G HA2 0.522 4.482 3.960 0.000 0.000 0.299 91 G HA3 0.522 4.482 3.960 0.000 0.000 0.299 91 G C -0.868 174.073 174.900 0.068 0.000 1.544 91 G CA -0.235 44.891 45.100 0.042 0.000 0.860 91 G HN 1.662 nan 8.290 nan 0.000 0.610 92 I N -1.456 119.147 120.570 0.055 0.000 2.846 92 I HA 0.872 5.042 4.170 0.000 0.000 0.307 92 I C -0.561 175.562 176.117 0.010 0.000 1.053 92 I CA -1.598 59.659 61.300 -0.072 0.000 1.050 92 I CB 2.455 40.393 38.000 -0.102 0.000 1.239 92 I HN 0.724 nan 8.210 nan 0.000 0.439 93 Y N 1.492 121.709 120.300 -0.138 0.000 2.558 93 Y HA 0.580 5.130 4.550 0.000 0.000 0.316 93 Y C -2.847 172.998 175.900 -0.092 0.000 0.967 93 Y CA -2.379 55.468 58.100 -0.423 0.000 1.126 93 Y CB -0.744 37.127 38.460 -0.982 0.000 1.155 93 Y HN 0.364 nan 8.280 nan 0.000 0.628 94 P HA 0.049 nan 4.420 nan 0.000 0.271 94 P C -0.309 177.149 177.300 0.264 0.000 1.216 94 P CA -0.130 63.042 63.100 0.119 0.000 0.771 94 P CB 2.251 33.992 31.700 0.068 0.000 0.864 95 L N 5.409 126.689 121.223 0.095 0.000 2.315 95 L HA 0.352 4.692 4.340 0.000 0.000 0.283 95 L C -0.432 176.393 176.870 -0.075 0.000 1.089 95 L CA -0.131 54.620 54.840 -0.148 0.000 0.833 95 L CB -0.826 41.145 42.059 -0.146 0.000 1.170 95 L HN 0.351 nan 8.230 nan 0.000 0.442 96 I N 7.049 127.594 120.570 -0.043 0.000 2.529 96 I HA 0.280 4.450 4.170 0.000 0.000 0.284 96 I C -2.346 173.771 176.117 0.000 0.000 1.088 96 I CA -1.702 59.565 61.300 -0.055 0.000 1.062 96 I CB 2.180 40.063 38.000 -0.194 0.000 1.218 96 I HN 0.426 nan 8.210 nan 0.000 0.442 97 P HA 0.010 nan 4.420 nan 0.000 0.267 97 P C 0.511 177.867 177.300 0.094 0.000 1.200 97 P CA -0.021 63.110 63.100 0.051 0.000 0.772 97 P CB 0.587 32.301 31.700 0.023 0.000 0.855 98 F N 3.620 123.591 119.950 0.034 0.000 2.126 98 F HA -0.249 4.278 4.527 0.000 0.000 0.299 98 F C 1.668 177.477 175.800 0.015 0.000 1.096 98 F CA 2.267 60.294 58.000 0.044 0.000 1.255 98 F CB -0.464 38.566 39.000 0.050 0.000 0.997 98 F HN 0.336 nan 8.300 nan 0.000 0.479 99 D N -0.672 119.719 120.400 -0.015 0.000 2.378 99 D HA -0.164 4.476 4.640 0.000 0.000 0.222 99 D C 1.330 177.543 176.300 -0.144 0.000 0.980 99 D CA 1.166 55.102 54.000 -0.106 0.000 0.907 99 D CB -0.778 40.027 40.800 0.008 0.000 0.899 99 D HN 0.539 nan 8.370 nan 0.000 0.527 100 E N -0.907 119.214 120.200 -0.132 0.000 2.465 100 E HA 0.132 4.482 4.350 0.000 0.000 0.209 100 E C 0.105 176.620 176.600 -0.141 0.000 0.951 100 E CA -0.560 55.773 56.400 -0.111 0.000 0.997 100 E CB 0.529 30.188 29.700 -0.069 0.000 1.025 100 E HN 0.096 nan 8.360 nan 0.000 0.500 101 L N 2.937 124.042 121.223 -0.197 0.000 2.477 101 L HA 0.074 4.414 4.340 0.000 0.000 0.272 101 L C 0.245 177.017 176.870 -0.162 0.000 1.157 101 L CA 0.437 55.170 54.840 -0.178 0.000 0.889 101 L CB 0.402 42.372 42.059 -0.148 0.000 1.158 101 L HN -0.030 nan 8.230 nan 0.000 0.473 102 T N 1.463 115.975 114.554 -0.070 0.000 2.927 102 T HA 0.233 4.584 4.350 0.000 0.000 0.281 102 T C 0.915 175.677 174.700 0.103 0.000 0.998 102 T CA -0.417 61.677 62.100 -0.008 0.000 1.019 102 T CB 0.625 69.496 68.868 0.005 0.000 1.061 102 T HN 0.463 nan 8.240 nan 0.000 0.518 103 F N 1.394 121.329 119.950 -0.025 0.000 2.171 103 F HA 0.013 4.541 4.527 0.000 0.000 0.300 103 F C 2.013 177.898 175.800 0.143 0.000 1.090 103 F CA 1.531 59.554 58.000 0.039 0.000 1.293 103 F CB -0.604 38.385 39.000 -0.019 0.000 1.013 103 F HN 0.683 nan 8.300 nan 0.000 0.486 104 E N 0.312 120.519 120.200 0.012 0.000 2.051 104 E HA -0.230 4.120 4.350 0.000 0.000 0.192 104 E C 2.227 178.796 176.600 -0.052 0.000 0.991 104 E CA 1.805 58.159 56.400 -0.077 0.000 0.799 104 E CB -0.503 29.195 29.700 -0.005 0.000 0.748 104 E HN 0.560 nan 8.360 nan 0.000 0.449 105 Q N -0.477 119.327 119.800 0.007 0.000 2.050 105 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 105 Q C 2.033 178.095 176.000 0.102 0.000 0.980 105 Q CA 1.243 57.054 55.803 0.014 0.000 0.840 105 Q CB -0.430 28.285 28.738 -0.039 0.000 0.898 105 Q HN 0.482 nan 8.270 nan 0.000 0.424 106 W N 2.256 123.535 121.300 -0.035 0.000 2.317 106 W HA -0.270 4.390 4.660 0.000 0.000 0.318 106 W C 1.792 178.378 176.519 0.112 0.000 1.227 106 W CA 1.689 59.098 57.345 0.107 0.000 1.269 106 W CB -0.141 29.382 29.460 0.105 0.000 1.155 106 W HN 0.031 nan 8.180 nan 0.000 0.484 107 K N 1.098 121.490 120.400 -0.013 0.000 2.026 107 K HA -0.229 4.091 4.320 0.000 0.000 0.208 107 K C 2.054 178.611 176.600 -0.073 0.000 1.048 107 K CA 2.196 58.371 56.287 -0.186 0.000 0.929 107 K CB -0.705 31.537 32.500 -0.430 0.000 0.713 107 K HN -0.090 nan 8.250 nan 0.000 0.439 108 K N -0.261 120.107 120.400 -0.053 0.000 2.103 108 K HA -0.067 4.253 4.320 0.000 0.000 0.207 108 K C 1.765 178.356 176.600 -0.015 0.000 1.048 108 K CA 2.074 58.343 56.287 -0.031 0.000 0.930 108 K CB -0.659 31.826 32.500 -0.025 0.000 0.716 108 K HN 0.210 nan 8.250 nan 0.000 0.444 109 T N 0.080 114.640 114.554 0.009 0.000 2.788 109 T HA -0.081 4.270 4.350 0.000 0.000 0.268 109 T C 1.461 176.060 174.700 -0.168 0.000 1.044 109 T CA 1.379 63.463 62.100 -0.026 0.000 1.139 109 T CB -0.335 68.570 68.868 0.061 0.000 0.867 109 T HN 0.109 nan 8.240 nan 0.000 0.454 110 F N 1.356 121.152 119.950 -0.256 0.000 2.206 110 F HA 0.069 4.596 4.527 0.000 0.000 0.298 110 F C 2.454 178.141 175.800 -0.188 0.000 1.090 110 F CA 0.785 58.619 58.000 -0.276 0.000 1.323 110 F CB -0.292 38.490 39.000 -0.363 0.000 1.028 110 F HN 0.169 nan 8.300 nan 0.000 0.492 111 E N 0.179 120.391 120.200 0.019 0.000 2.118 111 E HA -0.207 4.143 4.350 0.000 0.000 0.195 111 E C 2.227 178.802 176.600 -0.041 0.000 0.992 111 E CA 1.448 57.838 56.400 -0.017 0.000 0.804 111 E CB -0.160 29.526 29.700 -0.023 0.000 0.741 111 E HN 0.419 nan 8.360 nan 0.000 0.458 112 I N 0.694 121.231 120.570 -0.054 0.000 2.494 112 I HA -0.144 4.026 4.170 0.000 0.000 0.250 112 I C 1.604 177.672 176.117 -0.081 0.000 1.112 112 I CA 0.528 61.793 61.300 -0.059 0.000 1.438 112 I CB -0.026 37.944 38.000 -0.048 0.000 1.111 112 I HN 0.027 nan 8.210 nan 0.000 0.431 113 N N -0.033 118.592 118.700 -0.125 0.000 2.333 113 N HA -0.043 4.698 4.740 0.000 0.000 0.178 113 N C 1.532 176.916 175.510 -0.211 0.000 1.018 113 N CA 0.958 53.908 53.050 -0.166 0.000 0.882 113 N CB 0.249 38.595 38.487 -0.235 0.000 0.984 113 N HN 0.138 nan 8.380 nan 0.000 0.434 114 V N 0.021 119.803 119.914 -0.219 0.000 2.911 114 V HA 0.058 4.178 4.120 0.000 0.000 0.237 114 V C 1.209 177.188 176.094 -0.192 0.000 1.156 114 V CA 0.589 62.753 62.300 -0.226 0.000 1.180 114 V CB -0.147 31.563 31.823 -0.189 0.000 0.932 114 V HN 0.017 nan 8.190 nan 0.000 0.483 115 D N 1.542 121.880 120.400 -0.103 0.000 2.149 115 D HA -0.152 4.489 4.640 0.000 0.000 0.198 115 D C 2.385 178.683 176.300 -0.003 0.000 0.990 115 D CA 1.898 55.871 54.000 -0.045 0.000 0.839 115 D CB -0.280 40.510 40.800 -0.017 0.000 0.948 115 D HN 0.559 nan 8.370 nan 0.000 0.460 116 S N 0.338 116.014 115.700 -0.040 0.000 2.365 116 S HA -0.160 4.310 4.470 0.000 0.000 0.225 116 S C 2.310 176.897 174.600 -0.020 0.000 1.039 116 S CA 1.563 59.748 58.200 -0.024 0.000 1.033 116 S CB -1.188 61.987 63.200 -0.043 0.000 0.887 116 S HN 0.285 nan 8.310 nan 0.000 0.447 117 G N 0.714 109.459 108.800 -0.092 0.000 2.418 117 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 117 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 117 G C 1.201 176.051 174.900 -0.083 0.000 1.158 117 G CA 0.852 45.894 45.100 -0.097 0.000 0.771 117 G HN 0.528 nan 8.290 nan 0.000 0.545 118 F N 1.310 121.025 119.950 -0.391 0.000 2.075 118 F HA 0.022 4.549 4.527 0.000 0.000 0.297 118 F C 2.499 178.302 175.800 0.006 0.000 1.113 118 F CA 1.271 59.160 58.000 -0.184 0.000 1.218 118 F CB -0.321 38.549 39.000 -0.217 0.000 0.984 118 F HN 0.041 nan 8.300 nan 0.000 0.472 119 L N -0.371 120.875 121.223 0.038 0.000 2.042 119 L HA -0.290 4.051 4.340 0.000 0.000 0.210 119 L C 2.564 179.379 176.870 -0.092 0.000 1.076 119 L CA 1.187 55.998 54.840 -0.049 0.000 0.749 119 L CB -0.726 41.367 42.059 0.057 0.000 0.893 119 L HN 0.254 nan 8.230 nan 0.000 0.432 120 M N -0.647 118.959 119.600 0.011 0.000 2.175 120 M HA -0.129 4.351 4.480 0.000 0.000 0.264 120 M C 2.566 178.926 176.300 0.102 0.000 1.063 120 M CA 1.778 57.146 55.300 0.113 0.000 1.119 120 M CB -1.142 31.607 32.600 0.247 0.000 1.377 120 M HN 0.309 nan 8.290 nan 0.000 0.415 121 A N 0.397 123.256 122.820 0.065 0.000 1.877 121 A HA -0.155 4.165 4.320 0.000 0.000 0.216 121 A C 2.208 179.738 177.584 -0.091 0.000 1.186 121 A CA 1.371 53.443 52.037 0.058 0.000 0.620 121 A CB -0.403 18.682 19.000 0.141 0.000 0.822 121 A HN 0.290 nan 8.150 nan 0.000 0.443 122 K N 0.077 120.315 120.400 -0.271 0.000 2.103 122 K HA -0.082 4.239 4.320 0.000 0.000 0.207 122 K C 2.202 178.669 176.600 -0.221 0.000 1.048 122 K CA 1.366 57.484 56.287 -0.282 0.000 0.930 122 K CB -0.799 31.463 32.500 -0.395 0.000 0.716 122 K HN 0.474 nan 8.250 nan 0.000 0.444 123 A N 0.187 122.828 122.820 -0.298 0.000 1.898 123 A HA -0.077 4.243 4.320 0.000 0.000 0.216 123 A C 1.739 178.979 177.584 -0.574 0.000 1.181 123 A CA 1.261 52.993 52.037 -0.508 0.000 0.620 123 A CB -0.383 18.144 19.000 -0.788 0.000 0.819 123 A HN 0.219 nan 8.150 nan 0.000 0.442 124 F N -1.718 118.237 119.950 0.008 0.000 2.717 124 F HA 0.159 4.686 4.527 0.000 0.000 0.297 124 F C 2.087 177.890 175.800 0.004 0.000 1.113 124 F CA -0.098 57.910 58.000 0.014 0.000 1.319 124 F CB -0.298 38.725 39.000 0.038 0.000 1.097 124 F HN -0.030 nan 8.300 nan 0.000 0.595 125 V N 1.691 121.675 119.914 0.116 0.000 2.287 125 V HA -0.216 3.905 4.120 0.000 0.000 0.248 125 V C -0.277 175.843 176.094 0.043 0.000 1.053 125 V CA 2.136 64.472 62.300 0.060 0.000 1.027 125 V CB -1.511 30.315 31.823 0.005 0.000 0.646 125 V HN 0.149 nan 8.190 nan 0.000 0.447 126 P HA -0.175 nan 4.420 nan 0.000 0.216 126 P C 1.684 179.009 177.300 0.042 0.000 1.157 126 P CA 2.036 65.146 63.100 0.018 0.000 0.880 126 P CB -0.337 31.361 31.700 -0.003 0.000 0.791 127 G N -1.144 107.698 108.800 0.070 0.000 2.402 127 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 127 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 127 G C 1.476 176.431 174.900 0.091 0.000 1.162 127 G CA 0.880 46.032 45.100 0.087 0.000 0.777 127 G HN 0.200 nan 8.290 nan 0.000 0.539 128 M N 0.152 119.813 119.600 0.103 0.000 2.117 128 M HA -0.026 4.455 4.480 0.000 0.000 0.262 128 M C 2.494 178.838 176.300 0.074 0.000 1.065 128 M CA 1.722 57.083 55.300 0.101 0.000 1.114 128 M CB -0.221 32.425 32.600 0.076 0.000 1.361 128 M HN 0.220 nan 8.290 nan 0.000 0.408 129 K N 0.447 120.875 120.400 0.046 0.000 2.026 129 K HA -0.195 4.126 4.320 0.000 0.000 0.208 129 K C 2.148 178.772 176.600 0.040 0.000 1.048 129 K CA 1.440 57.745 56.287 0.030 0.000 0.929 129 K CB -0.116 32.393 32.500 0.015 0.000 0.713 129 K HN 0.153 nan 8.250 nan 0.000 0.439 130 R N 0.541 121.067 120.500 0.043 0.000 2.091 130 R HA -0.125 4.215 4.340 0.000 0.000 0.238 130 R C 1.278 177.608 176.300 0.049 0.000 1.136 130 R CA 2.267 58.391 56.100 0.040 0.000 0.959 130 R CB -0.163 30.160 30.300 0.038 0.000 0.856 130 R HN 0.355 nan 8.270 nan 0.000 0.437 131 N N -1.209 117.532 118.700 0.068 0.000 2.412 131 N HA 0.081 4.821 4.740 0.000 0.000 0.184 131 N C 0.558 176.134 175.510 0.109 0.000 1.101 131 N CA 0.606 53.704 53.050 0.080 0.000 0.881 131 N CB 0.814 39.355 38.487 0.090 0.000 0.969 131 N HN 0.411 nan 8.380 nan 0.000 0.459 132 G N 0.012 108.873 108.800 0.102 0.000 2.176 132 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 132 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 132 G C -0.680 174.329 174.900 0.182 0.000 1.024 132 G CA 0.163 45.326 45.100 0.105 0.000 0.755 132 G HN 0.434 nan 8.290 nan 0.000 0.507 133 W N -0.929 120.363 121.300 -0.013 0.000 3.624 133 W HA 0.538 5.198 4.660 0.000 0.000 0.312 133 W C -0.026 176.478 176.519 -0.026 0.000 1.203 133 W CA 0.219 57.550 57.345 -0.022 0.000 1.225 133 W CB 1.437 30.881 29.460 -0.028 0.000 1.321 133 W HN 0.855 nan 8.180 nan 0.000 0.506 134 G N 3.946 112.446 108.800 -0.500 0.000 2.579 134 G HA2 0.646 4.606 3.960 0.000 0.000 0.292 134 G HA3 0.646 4.606 3.960 0.000 0.000 0.292 134 G C -2.157 172.361 174.900 -0.637 0.000 1.484 134 G CA -1.113 43.779 45.100 -0.346 0.000 0.813 134 G HN 0.246 nan 8.290 nan 0.000 0.515 135 R N 0.560 120.846 120.500 -0.356 0.000 2.514 135 R HA 0.502 4.843 4.340 0.000 0.000 0.296 135 R C -1.120 175.117 176.300 -0.105 0.000 1.012 135 R CA -0.658 55.272 56.100 -0.284 0.000 0.897 135 R CB 1.938 32.091 30.300 -0.244 0.000 1.184 135 R HN 0.510 nan 8.270 nan 0.000 0.440 136 I N 4.724 125.238 120.570 -0.094 0.000 2.436 136 I HA 0.478 4.648 4.170 0.000 0.000 0.289 136 I C -0.140 175.971 176.117 -0.010 0.000 1.010 136 I CA -0.710 60.577 61.300 -0.022 0.000 1.098 136 I CB 1.885 39.869 38.000 -0.026 0.000 1.266 136 I HN 0.383 nan 8.210 nan 0.000 0.434 137 I N 6.316 126.911 120.570 0.040 0.000 2.410 137 I HA 0.321 4.491 4.170 0.000 0.000 0.286 137 I C -0.675 175.479 176.117 0.061 0.000 1.009 137 I CA -0.638 60.691 61.300 0.048 0.000 1.111 137 I CB 1.472 39.521 38.000 0.082 0.000 1.262 137 I HN 0.498 nan 8.210 nan 0.000 0.443 138 N N 6.968 125.702 118.700 0.056 0.000 2.421 138 N HA 0.396 5.136 4.740 0.000 0.000 0.285 138 N C -0.872 174.653 175.510 0.026 0.000 1.027 138 N CA -0.646 52.442 53.050 0.063 0.000 0.918 138 N CB 2.551 41.103 38.487 0.107 0.000 1.152 138 N HN 0.338 nan 8.380 nan 0.000 0.485 139 L N 1.631 122.860 121.223 0.009 0.000 2.281 139 L HA 0.285 4.626 4.340 0.000 0.000 0.285 139 L C 1.186 178.028 176.870 -0.047 0.000 1.074 139 L CA 0.395 55.229 54.840 -0.009 0.000 0.817 139 L CB 0.773 42.828 42.059 -0.006 0.000 1.168 139 L HN 0.600 nan 8.230 nan 0.000 0.434 140 T N 2.142 116.659 114.554 -0.062 0.000 2.688 140 T HA 0.571 4.921 4.350 0.000 0.000 0.249 140 T C -0.532 174.103 174.700 -0.109 0.000 0.944 140 T CA -0.308 61.707 62.100 -0.142 0.000 1.058 140 T CB 1.725 70.474 68.868 -0.198 0.000 1.673 140 T HN 0.557 nan 8.240 nan 0.000 0.565 141 S N -0.779 114.833 115.700 -0.147 0.000 2.533 141 S HA 0.419 4.889 4.470 0.000 0.000 0.271 141 S C 0.918 175.535 174.600 0.029 0.000 1.143 141 S CA 0.184 58.349 58.200 -0.058 0.000 0.891 141 S CB 1.236 64.385 63.200 -0.085 0.000 1.105 141 S HN 0.953 nan 8.310 nan 0.000 0.468 142 T N 0.221 114.860 114.554 0.143 0.000 3.051 142 T HA -0.063 4.287 4.350 0.000 0.000 0.269 142 T C 1.795 176.635 174.700 0.234 0.000 1.127 142 T CA 1.587 63.884 62.100 0.328 0.000 1.107 142 T CB -1.154 67.855 68.868 0.235 0.000 0.898 142 T HN 0.837 nan 8.240 nan 0.000 0.517 143 T N -1.289 113.310 114.554 0.075 0.000 2.977 143 T HA -0.158 4.192 4.350 0.000 0.000 0.271 143 T C 1.554 176.250 174.700 -0.006 0.000 1.105 143 T CA 0.711 62.829 62.100 0.031 0.000 1.116 143 T CB -0.917 67.938 68.868 -0.021 0.000 0.878 143 T HN 0.458 nan 8.240 nan 0.000 0.509 144 Y N 0.795 120.937 120.300 -0.264 0.000 2.256 144 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 144 Y C 1.490 177.096 175.900 -0.491 0.000 1.155 144 Y CA 0.467 58.249 58.100 -0.529 0.000 1.203 144 Y CB -0.380 37.482 38.460 -0.996 0.000 0.980 144 Y HN 0.330 nan 8.280 nan 0.000 0.530 145 W N 0.319 121.533 121.300 -0.144 0.000 3.132 145 W HA 0.321 4.981 4.660 0.000 0.000 0.364 145 W C -0.718 175.740 176.519 -0.102 0.000 1.129 145 W CA -0.200 57.028 57.345 -0.196 0.000 1.815 145 W CB -0.095 29.295 29.460 -0.115 0.000 1.099 145 W HN -0.110 nan 8.180 nan 0.000 0.605 146 L N 1.317 122.602 121.223 0.103 0.000 2.334 146 L HA 0.415 4.755 4.340 0.000 0.000 0.273 146 L C 0.625 177.527 176.870 0.053 0.000 1.013 146 L CA -0.865 54.026 54.840 0.084 0.000 0.816 146 L CB 1.461 43.575 42.059 0.091 0.000 1.278 146 L HN -0.458 nan 8.230 nan 0.000 0.431 147 K N 4.370 124.802 120.400 0.054 0.000 2.310 147 K HA 0.476 4.796 4.320 0.000 0.000 0.290 147 K C -1.257 175.389 176.600 0.077 0.000 1.077 147 K CA 0.055 56.374 56.287 0.052 0.000 0.922 147 K CB 0.397 32.921 32.500 0.041 0.000 1.057 147 K HN 0.628 nan 8.250 nan 0.000 0.479 148 I N 2.979 123.613 120.570 0.106 0.000 2.743 148 I HA 0.178 4.348 4.170 0.000 0.000 0.292 148 I C -0.780 175.454 176.117 0.195 0.000 1.343 148 I CA -0.483 60.913 61.300 0.159 0.000 1.038 148 I CB 1.773 39.894 38.000 0.201 0.000 1.311 148 I HN 0.603 nan 8.210 nan 0.000 0.426 149 E N 5.566 125.860 120.200 0.157 0.000 2.280 149 E HA 0.627 4.977 4.350 0.000 0.000 0.261 149 E C 0.512 177.137 176.600 0.043 0.000 1.088 149 E CA 0.043 56.511 56.400 0.113 0.000 0.915 149 E CB 1.034 30.775 29.700 0.068 0.000 1.141 149 E HN 0.857 nan 8.360 nan 0.000 0.433 150 A N 0.630 123.468 122.820 0.030 0.000 2.905 150 A HA -0.242 4.078 4.320 0.000 0.000 0.260 150 A C -0.156 177.328 177.584 -0.167 0.000 1.398 150 A CA 1.342 53.338 52.037 -0.069 0.000 0.840 150 A CB -2.464 16.411 19.000 -0.210 0.000 1.059 150 A HN 0.646 nan 8.150 nan 0.000 0.647 151 Y N -1.495 118.954 120.300 0.248 0.000 2.721 151 Y HA 0.176 4.726 4.550 0.000 0.000 0.251 151 Y C 1.881 177.876 175.900 0.158 0.000 1.136 151 Y CA 0.413 58.615 58.100 0.170 0.000 1.142 151 Y CB 0.453 39.012 38.460 0.164 0.000 1.212 151 Y HN 0.317 nan 8.280 nan 0.000 0.565 152 T N -0.357 114.467 114.554 0.450 0.000 2.720 152 T HA -0.220 4.130 4.350 0.000 0.000 0.268 152 T C 1.927 176.947 174.700 0.533 0.000 1.037 152 T CA 2.222 64.594 62.100 0.454 0.000 1.144 152 T CB -0.222 68.950 68.868 0.507 0.000 0.864 152 T HN 0.605 nan 8.240 nan 0.000 0.444 153 H N -0.343 119.034 119.070 0.512 0.000 2.326 153 H HA -0.058 4.498 4.556 0.000 0.000 0.301 153 H C 2.295 177.670 175.328 0.078 0.000 1.081 153 H CA 1.473 57.747 56.048 0.377 0.000 1.334 153 H CB -1.296 28.702 29.762 0.393 0.000 1.385 153 H HN 0.425 nan 8.280 nan 0.000 0.504 154 Y N 1.991 121.849 120.300 -0.737 0.000 2.114 154 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 154 Y C 2.772 178.505 175.900 -0.279 0.000 1.143 154 Y CA 1.541 59.364 58.100 -0.461 0.000 1.135 154 Y CB -0.661 37.603 38.460 -0.326 0.000 0.980 154 Y HN 0.088 nan 8.280 nan 0.000 0.499 155 I N -0.760 119.669 120.570 -0.236 0.000 2.361 155 I HA -0.321 3.849 4.170 0.000 0.000 0.251 155 I C 2.379 178.366 176.117 -0.216 0.000 1.133 155 I CA 1.475 62.621 61.300 -0.256 0.000 1.413 155 I CB -0.496 37.493 38.000 -0.018 0.000 1.073 155 I HN 0.160 nan 8.210 nan 0.000 0.424 156 S N 0.200 115.823 115.700 -0.127 0.000 2.383 156 S HA -0.164 4.306 4.470 0.000 0.000 0.227 156 S C 2.143 176.540 174.600 -0.338 0.000 1.026 156 S CA 1.977 60.140 58.200 -0.061 0.000 0.981 156 S CB -0.371 62.941 63.200 0.186 0.000 0.818 156 S HN 0.651 nan 8.310 nan 0.000 0.472 157 T N 0.227 114.360 114.554 -0.701 0.000 2.896 157 T HA 0.084 4.435 4.350 0.000 0.000 0.263 157 T C 1.669 176.019 174.700 -0.582 0.000 1.050 157 T CA 0.599 62.173 62.100 -0.877 0.000 1.140 157 T CB -0.157 68.107 68.868 -1.008 0.000 0.877 157 T HN 0.088 nan 8.240 nan 0.000 0.457 158 K N 1.696 121.722 120.400 -0.624 0.000 2.148 158 K HA 0.226 4.546 4.320 0.000 0.000 0.204 158 K C 2.598 178.860 176.600 -0.563 0.000 1.050 158 K CA 1.225 57.160 56.287 -0.586 0.000 0.942 158 K CB -0.793 31.279 32.500 -0.714 0.000 0.724 158 K HN 0.543 nan 8.250 nan 0.000 0.446 159 A N 1.312 123.814 122.820 -0.530 0.000 1.929 159 A HA 0.022 4.342 4.320 0.000 0.000 0.216 159 A C 2.393 179.754 177.584 -0.371 0.000 1.176 159 A CA 1.586 53.249 52.037 -0.624 0.000 0.628 159 A CB -0.431 18.416 19.000 -0.255 0.000 0.816 159 A HN 0.258 nan 8.150 nan 0.000 0.444 160 A N 0.644 123.313 122.820 -0.253 0.000 1.933 160 A HA -0.231 4.089 4.320 0.000 0.000 0.218 160 A C 1.838 179.356 177.584 -0.109 0.000 1.175 160 A CA 1.740 53.699 52.037 -0.129 0.000 0.628 160 A CB -0.915 18.021 19.000 -0.106 0.000 0.814 160 A HN 0.731 nan 8.150 nan 0.000 0.444 161 N N -0.224 118.363 118.700 -0.189 0.000 2.149 161 N HA -0.112 4.628 4.740 0.000 0.000 0.188 161 N C 1.575 177.062 175.510 -0.037 0.000 1.019 161 N CA 1.488 54.483 53.050 -0.092 0.000 0.857 161 N CB -0.309 38.079 38.487 -0.164 0.000 0.997 161 N HN 0.523 nan 8.380 nan 0.000 0.426 162 I N 0.529 120.988 120.570 -0.186 0.000 2.353 162 I HA -0.115 4.055 4.170 0.000 0.000 0.248 162 I C 2.569 178.641 176.117 -0.074 0.000 1.119 162 I CA 0.861 62.058 61.300 -0.171 0.000 1.417 162 I CB -0.572 37.205 38.000 -0.372 0.000 1.078 162 I HN 0.210 nan 8.210 nan 0.000 0.421 163 G N 0.696 109.461 108.800 -0.059 0.000 2.421 163 G HA2 -0.299 3.662 3.960 0.000 0.000 0.216 163 G HA3 -0.299 3.662 3.960 0.000 0.000 0.216 163 G C 1.677 176.622 174.900 0.076 0.000 1.171 163 G CA 0.437 45.543 45.100 0.009 0.000 0.775 163 G HN 0.358 nan 8.290 nan 0.000 0.543 164 F N 1.841 121.764 119.950 -0.046 0.000 2.095 164 F HA -0.148 4.379 4.527 0.000 0.000 0.298 164 F C 2.912 178.704 175.800 -0.014 0.000 1.104 164 F CA 2.076 60.070 58.000 -0.011 0.000 1.232 164 F CB -0.211 38.787 39.000 -0.003 0.000 0.987 164 F HN 0.122 nan 8.300 nan 0.000 0.475 165 T N 0.740 115.273 114.554 -0.035 0.000 2.684 165 T HA -0.204 4.146 4.350 0.000 0.000 0.267 165 T C 1.932 176.544 174.700 -0.147 0.000 1.036 165 T CA 1.784 63.803 62.100 -0.135 0.000 1.148 165 T CB -0.283 68.561 68.868 -0.040 0.000 0.863 165 T HN 0.300 nan 8.240 nan 0.000 0.436 166 R N 0.869 121.320 120.500 -0.082 0.000 2.066 166 R HA 0.090 4.431 4.340 0.000 0.000 0.232 166 R C 2.854 179.103 176.300 -0.084 0.000 1.131 166 R CA 1.290 57.350 56.100 -0.065 0.000 0.955 166 R CB -0.474 29.813 30.300 -0.023 0.000 0.851 166 R HN 0.349 nan 8.270 nan 0.000 0.432 167 A N 1.160 123.932 122.820 -0.079 0.000 1.898 167 A HA -0.123 4.197 4.320 0.000 0.000 0.216 167 A C 2.079 179.588 177.584 -0.125 0.000 1.181 167 A CA 0.926 52.922 52.037 -0.068 0.000 0.620 167 A CB -0.412 18.580 19.000 -0.013 0.000 0.819 167 A HN 0.203 nan 8.150 nan 0.000 0.442 168 L N -0.248 120.825 121.223 -0.251 0.000 2.093 168 L HA -0.017 4.324 4.340 0.000 0.000 0.208 168 L C 2.671 179.412 176.870 -0.216 0.000 1.085 168 L CA 1.848 56.505 54.840 -0.305 0.000 0.755 168 L CB -0.694 40.983 42.059 -0.637 0.000 0.904 168 L HN 0.354 nan 8.230 nan 0.000 0.435 169 A N -1.478 121.222 122.820 -0.200 0.000 1.908 169 A HA -0.224 4.096 4.320 0.000 0.000 0.218 169 A C 2.406 179.916 177.584 -0.123 0.000 1.181 169 A CA 2.153 54.096 52.037 -0.157 0.000 0.627 169 A CB -0.930 17.987 19.000 -0.139 0.000 0.818 169 A HN 0.516 nan 8.150 nan 0.000 0.445 170 S N -0.054 115.585 115.700 -0.102 0.000 2.368 170 S HA -0.131 4.339 4.470 0.000 0.000 0.224 170 S C 1.605 176.165 174.600 -0.066 0.000 1.029 170 S CA 1.315 59.470 58.200 -0.075 0.000 0.988 170 S CB -0.401 62.766 63.200 -0.055 0.000 0.838 170 S HN 0.592 nan 8.310 nan 0.000 0.462 171 D N 1.250 121.608 120.400 -0.070 0.000 2.178 171 D HA 0.011 4.651 4.640 0.000 0.000 0.202 171 D C 1.362 177.627 176.300 -0.058 0.000 0.974 171 D CA 0.849 54.817 54.000 -0.053 0.000 0.841 171 D CB -0.064 40.707 40.800 -0.049 0.000 0.953 171 D HN 0.350 nan 8.370 nan 0.000 0.478 172 L N -0.830 120.343 121.223 -0.083 0.000 2.693 172 L HA 0.309 4.649 4.340 0.000 0.000 0.235 172 L C 2.166 178.984 176.870 -0.087 0.000 1.127 172 L CA 0.008 54.799 54.840 -0.082 0.000 0.914 172 L CB 0.309 42.308 42.059 -0.101 0.000 1.193 172 L HN -0.071 nan 8.230 nan 0.000 0.502 173 G N 0.967 109.715 108.800 -0.086 0.000 2.462 173 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 173 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 173 G C 1.537 176.402 174.900 -0.059 0.000 1.121 173 G CA 0.506 45.555 45.100 -0.086 0.000 0.758 173 G HN 0.329 nan 8.290 nan 0.000 0.559 174 K N 0.316 120.691 120.400 -0.042 0.000 2.444 174 K HA 0.074 4.394 4.320 0.000 0.000 0.193 174 K C 0.443 177.031 176.600 -0.020 0.000 1.024 174 K CA 0.364 56.638 56.287 -0.022 0.000 1.077 174 K CB 0.425 32.917 32.500 -0.013 0.000 0.833 174 K HN 0.171 nan 8.250 nan 0.000 0.517 175 D N 0.230 120.609 120.400 -0.035 0.000 2.463 175 D HA 0.084 4.724 4.640 0.000 0.000 0.224 175 D C 0.743 177.017 176.300 -0.042 0.000 1.174 175 D CA 0.136 54.119 54.000 -0.027 0.000 0.829 175 D CB 0.987 41.772 40.800 -0.026 0.000 0.993 175 D HN 0.296 nan 8.370 nan 0.000 0.497 176 G N 1.500 110.262 108.800 -0.064 0.000 2.155 176 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 176 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 176 G C 0.312 175.054 174.900 -0.263 0.000 0.983 176 G CA -0.018 45.015 45.100 -0.113 0.000 0.676 176 G HN 0.402 nan 8.290 nan 0.000 0.528 177 I N 1.445 121.884 120.570 -0.218 0.000 2.404 177 I HA 0.527 4.698 4.170 0.000 0.000 0.293 177 I C 0.713 176.677 176.117 -0.255 0.000 0.992 177 I CA -0.333 60.802 61.300 -0.275 0.000 1.149 177 I CB 2.036 39.932 38.000 -0.174 0.000 1.315 177 I HN 0.233 nan 8.210 nan 0.000 0.446 178 T N 2.904 117.275 114.554 -0.305 0.000 2.918 178 T HA 0.766 5.116 4.350 0.000 0.000 0.286 178 T C -0.626 173.951 174.700 -0.205 0.000 1.026 178 T CA -0.718 61.237 62.100 -0.242 0.000 1.031 178 T CB 1.944 70.659 68.868 -0.256 0.000 1.046 178 T HN 0.232 nan 8.240 nan 0.000 0.479 179 V N 3.372 123.183 119.914 -0.171 0.000 2.482 179 V HA 0.568 4.688 4.120 0.000 0.000 0.295 179 V C -0.728 175.298 176.094 -0.114 0.000 1.026 179 V CA -0.877 61.335 62.300 -0.148 0.000 0.856 179 V CB 1.280 32.990 31.823 -0.188 0.000 1.001 179 V HN 0.965 nan 8.190 nan 0.000 0.424 180 N N 2.065 120.719 118.700 -0.078 0.000 2.697 180 N HA 0.883 5.623 4.740 0.000 0.000 0.272 180 N C -0.762 174.745 175.510 -0.004 0.000 1.381 180 N CA -0.454 52.572 53.050 -0.040 0.000 0.797 180 N CB 2.769 41.231 38.487 -0.041 0.000 1.523 180 N HN 0.771 nan 8.380 nan 0.000 0.518 181 A N 0.446 123.280 122.820 0.022 0.000 2.454 181 A HA 0.784 5.104 4.320 0.000 0.000 0.302 181 A C -0.984 176.636 177.584 0.060 0.000 1.079 181 A CA -0.543 51.514 52.037 0.034 0.000 0.731 181 A CB 1.031 20.041 19.000 0.017 0.000 1.299 181 A HN 0.561 nan 8.150 nan 0.000 0.413 182 I N 1.261 121.863 120.570 0.053 0.000 2.436 182 I HA 0.538 4.708 4.170 0.000 0.000 0.289 182 I C 0.263 176.414 176.117 0.056 0.000 1.010 182 I CA -0.492 60.848 61.300 0.068 0.000 1.098 182 I CB 2.086 40.124 38.000 0.062 0.000 1.266 182 I HN 0.714 nan 8.210 nan 0.000 0.434 183 A N 8.479 131.350 122.820 0.086 0.000 2.394 183 A HA 0.735 5.055 4.320 0.000 0.000 0.333 183 A C -2.703 174.928 177.584 0.078 0.000 1.397 183 A CA -1.485 50.610 52.037 0.097 0.000 0.884 183 A CB 0.063 19.198 19.000 0.225 0.000 1.147 183 A HN 0.301 nan 8.150 nan 0.000 0.505 184 P HA 0.342 nan 4.420 nan 0.000 0.281 184 P C 0.175 177.482 177.300 0.012 0.000 1.264 184 P CA -0.404 62.707 63.100 0.018 0.000 0.824 184 P CB 1.232 32.928 31.700 -0.008 0.000 1.092 185 S N 0.900 116.600 115.700 -0.001 0.000 2.601 185 S HA 0.329 4.799 4.470 0.000 0.000 0.271 185 S C -0.050 174.510 174.600 -0.067 0.000 1.305 185 S CA -0.608 57.585 58.200 -0.010 0.000 1.022 185 S CB 0.023 63.221 63.200 -0.005 0.000 0.940 185 S HN 0.357 nan 8.310 nan 0.000 0.525 186 L N 3.336 124.499 121.223 -0.100 0.000 2.315 186 L HA 0.547 4.888 4.340 0.000 0.000 0.283 186 L C -0.533 176.231 176.870 -0.178 0.000 1.089 186 L CA 0.260 54.971 54.840 -0.215 0.000 0.833 186 L CB 0.206 42.093 42.059 -0.286 0.000 1.170 186 L HN 0.690 nan 8.230 nan 0.000 0.442 207 M N 1.513 121.117 119.600 0.007 0.000 2.562 207 M HA 0.302 4.782 4.480 0.000 0.000 0.257 207 M C 1.025 177.329 176.300 0.006 0.000 1.099 207 M CA 0.706 56.010 55.300 0.006 0.000 1.099 207 M CB 0.077 32.681 32.600 0.006 0.000 1.427 207 M HN 0.368 nan 8.290 nan 0.000 0.489 208 L N -0.125 121.104 121.223 0.008 0.000 2.395 208 L HA 0.041 4.381 4.340 0.000 0.000 0.218 208 L C 0.893 177.767 176.870 0.006 0.000 1.130 208 L CA 1.088 55.934 54.840 0.010 0.000 0.826 208 L CB -0.919 41.149 42.059 0.015 0.000 0.941 208 L HN 0.378 nan 8.230 nan 0.000 0.451 209 Q N -1.717 118.085 119.800 0.004 0.000 2.205 209 Q HA 0.441 4.781 4.340 0.000 0.000 0.249 209 Q C 0.993 176.991 176.000 -0.003 0.000 0.948 209 Q CA 0.072 55.875 55.803 0.000 0.000 0.895 209 Q CB 1.564 30.302 28.738 0.001 0.000 1.249 209 Q HN 0.085 nan 8.270 nan 0.000 0.458 210 A N 1.576 124.392 122.820 -0.007 0.000 1.930 210 A HA 0.079 4.399 4.320 0.000 0.000 0.215 210 A C 0.781 178.361 177.584 -0.007 0.000 1.176 210 A CA 0.744 52.776 52.037 -0.009 0.000 0.632 210 A CB 0.110 19.102 19.000 -0.013 0.000 0.819 210 A HN 0.653 nan 8.150 nan 0.000 0.445 211 I N 1.502 122.068 120.570 -0.007 0.000 2.347 211 I HA 0.185 4.355 4.170 0.000 0.000 0.283 211 I C -1.444 174.671 176.117 -0.003 0.000 1.058 211 I CA -2.032 59.264 61.300 -0.006 0.000 1.202 211 I CB 1.552 39.548 38.000 -0.007 0.000 1.386 211 I HN 0.123 nan 8.210 nan 0.000 0.475 212 P HA -0.245 nan 4.420 nan 0.000 0.217 212 P C 0.477 177.777 177.300 0.000 0.000 1.158 212 P CA 1.364 64.463 63.100 -0.000 0.000 0.887 212 P CB -0.085 31.615 31.700 -0.000 0.000 0.792 213 R N 0.567 121.066 120.500 -0.000 0.000 2.802 213 R HA 0.056 4.396 4.340 0.000 0.000 0.264 213 R C 0.222 176.522 176.300 -0.000 0.000 0.996 213 R CA -0.123 55.977 56.100 -0.000 0.000 1.123 213 R CB -0.359 29.940 30.300 -0.000 0.000 0.996 213 R HN 0.039 nan 8.270 nan 0.000 0.444 214 L N 1.834 123.057 121.223 -0.000 0.000 2.397 214 L HA 0.103 4.444 4.340 0.000 0.000 0.271 214 L C 0.895 177.763 176.870 -0.003 0.000 1.148 214 L CA -0.219 54.620 54.840 -0.002 0.000 0.825 214 L CB 0.753 42.811 42.059 -0.001 0.000 1.117 214 L HN 0.690 nan 8.230 nan 0.000 0.456 215 Q N 2.922 122.718 119.800 -0.006 0.000 2.332 215 Q HA 0.396 4.736 4.340 0.000 0.000 0.263 215 Q C -0.937 175.058 176.000 -0.009 0.000 0.979 215 Q CA -0.495 55.303 55.803 -0.007 0.000 0.885 215 Q CB 1.329 30.060 28.738 -0.011 0.000 1.218 215 Q HN 0.539 nan 8.270 nan 0.000 0.405 216 V N 1.195 121.105 119.914 -0.006 0.000 2.914 216 V HA 0.423 4.543 4.120 0.000 0.000 0.314 216 V C -2.401 173.689 176.094 -0.007 0.000 1.084 216 V CA -2.079 60.217 62.300 -0.006 0.000 0.963 216 V CB 1.477 33.298 31.823 -0.002 0.000 1.025 216 V HN 0.690 nan 8.190 nan 0.000 0.432 217 P HA -0.177 nan 4.420 nan 0.000 0.218 217 P C 1.718 179.013 177.300 -0.009 0.000 1.154 217 P CA 1.737 64.830 63.100 -0.012 0.000 0.872 217 P CB 0.077 31.768 31.700 -0.014 0.000 0.790 218 L N -0.904 120.317 121.223 -0.003 0.000 2.191 218 L HA -0.184 4.156 4.340 0.000 0.000 0.212 218 L C 1.803 178.679 176.870 0.010 0.000 1.103 218 L CA 1.304 56.146 54.840 0.004 0.000 0.769 218 L CB -0.894 41.169 42.059 0.006 0.000 0.908 218 L HN 0.007 nan 8.230 nan 0.000 0.438 219 D N -0.096 120.309 120.400 0.007 0.000 2.265 219 D HA -0.139 4.501 4.640 0.000 0.000 0.208 219 D C 2.005 178.317 176.300 0.019 0.000 0.977 219 D CA 0.992 54.999 54.000 0.011 0.000 0.871 219 D CB 0.172 40.975 40.800 0.006 0.000 0.925 219 D HN 0.250 nan 8.370 nan 0.000 0.485 220 L N 0.490 121.723 121.223 0.017 0.000 2.513 220 L HA 0.029 4.369 4.340 0.000 0.000 0.222 220 L C 2.497 179.393 176.870 0.043 0.000 1.096 220 L CA 0.755 55.612 54.840 0.027 0.000 0.857 220 L CB -1.408 40.657 42.059 0.010 0.000 1.026 220 L HN 0.086 nan 8.230 nan 0.000 0.469 221 T N -2.343 112.233 114.554 0.036 0.000 2.788 221 T HA -0.118 4.232 4.350 0.000 0.000 0.268 221 T C 2.029 176.805 174.700 0.126 0.000 1.044 221 T CA 1.269 63.405 62.100 0.060 0.000 1.139 221 T CB -0.726 68.167 68.868 0.043 0.000 0.867 221 T HN 0.285 nan 8.240 nan 0.000 0.454 222 G N 1.448 110.309 108.800 0.101 0.000 2.446 222 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 222 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 222 G C 1.946 176.951 174.900 0.175 0.000 1.168 222 G CA 0.938 46.107 45.100 0.116 0.000 0.771 222 G HN 0.766 nan 8.290 nan 0.000 0.551 223 A N 0.997 123.914 122.820 0.163 0.000 1.930 223 A HA 0.326 4.646 4.320 0.000 0.000 0.217 223 A C 2.794 180.537 177.584 0.264 0.000 1.175 223 A CA 2.127 54.303 52.037 0.232 0.000 0.627 223 A CB -0.681 18.418 19.000 0.165 0.000 0.815 223 A HN 0.757 nan 8.150 nan 0.000 0.443 224 A N -0.030 122.928 122.820 0.231 0.000 1.877 224 A HA 0.173 4.494 4.320 0.000 0.000 0.216 224 A C 2.510 180.352 177.584 0.430 0.000 1.186 224 A CA 2.047 54.268 52.037 0.307 0.000 0.620 224 A CB -1.033 18.099 19.000 0.221 0.000 0.822 224 A HN 1.033 nan 8.150 nan 0.000 0.443 225 A N -1.084 121.991 122.820 0.425 0.000 1.933 225 A HA 0.004 4.324 4.320 0.000 0.000 0.218 225 A C 2.021 179.698 177.584 0.155 0.000 1.175 225 A CA 1.638 53.825 52.037 0.250 0.000 0.628 225 A CB -0.702 18.439 19.000 0.234 0.000 0.814 225 A HN 0.723 nan 8.150 nan 0.000 0.444 226 F N 0.876 120.871 119.950 0.075 0.000 2.051 226 F HA -0.150 4.377 4.527 0.000 0.000 0.296 226 F C 1.874 177.698 175.800 0.040 0.000 1.122 226 F CA 1.807 59.835 58.000 0.048 0.000 1.201 226 F CB -0.727 38.302 39.000 0.049 0.000 0.978 226 F HN 0.134 nan 8.300 nan 0.000 0.472 227 L N 0.242 121.291 121.223 -0.290 0.000 2.079 227 L HA -0.190 4.150 4.340 0.000 0.000 0.210 227 L C 2.596 179.317 176.870 -0.248 0.000 1.081 227 L CA 1.271 55.874 54.840 -0.395 0.000 0.752 227 L CB -1.179 40.801 42.059 -0.132 0.000 0.896 227 L HN 0.316 nan 8.230 nan 0.000 0.433 228 A N -0.694 122.050 122.820 -0.127 0.000 2.206 228 A HA 0.035 4.355 4.320 0.000 0.000 0.211 228 A C 1.379 178.936 177.584 -0.045 0.000 1.158 228 A CA 0.656 52.619 52.037 -0.123 0.000 0.761 228 A CB -0.338 18.500 19.000 -0.270 0.000 0.801 228 A HN 0.469 nan 8.150 nan 0.000 0.473 229 S N -1.045 114.616 115.700 -0.065 0.000 2.738 229 S HA 0.324 4.794 4.470 0.000 0.000 0.284 229 S C 0.051 174.695 174.600 0.073 0.000 1.146 229 S CA -0.367 57.852 58.200 0.030 0.000 0.997 229 S CB 0.745 63.958 63.200 0.022 0.000 1.081 229 S HN 0.197 nan 8.310 nan 0.000 0.553 230 D N 0.184 120.660 120.400 0.127 0.000 2.349 230 D HA 0.080 4.720 4.640 0.000 0.000 0.224 230 D C 0.093 176.438 176.300 0.075 0.000 1.029 230 D CA 0.374 54.457 54.000 0.138 0.000 0.879 230 D CB -0.182 40.709 40.800 0.151 0.000 0.906 230 D HN 0.481 nan 8.370 nan 0.000 0.528 231 D N 0.131 120.567 120.400 0.061 0.000 2.349 231 D HA 0.056 4.696 4.640 0.000 0.000 0.224 231 D C 1.004 177.336 176.300 0.053 0.000 1.029 231 D CA 0.238 54.318 54.000 0.133 0.000 0.879 231 D CB 0.466 41.449 40.800 0.305 0.000 0.906 231 D HN 0.102 nan 8.370 nan 0.000 0.528 232 A N -0.333 122.392 122.820 -0.158 0.000 2.594 232 A HA 0.229 4.549 4.320 0.000 0.000 0.292 232 A C 1.626 179.127 177.584 -0.138 0.000 1.026 232 A CA -0.291 51.574 52.037 -0.286 0.000 0.983 232 A CB 0.276 18.818 19.000 -0.764 0.000 1.233 232 A HN -0.095 nan 8.150 nan 0.000 0.519 233 S N -0.580 115.104 115.700 -0.027 0.000 2.419 233 S HA -0.099 4.371 4.470 0.000 0.000 0.233 233 S C 1.060 175.710 174.600 0.083 0.000 1.016 233 S CA 1.251 59.450 58.200 -0.001 0.000 0.974 233 S CB -0.316 62.920 63.200 0.059 0.000 0.786 233 S HN 0.642 nan 8.310 nan 0.000 0.492 234 F N 1.352 121.261 119.950 -0.068 0.000 2.664 234 F HA 0.460 4.987 4.527 0.000 0.000 0.303 234 F C 0.021 175.790 175.800 -0.052 0.000 1.092 234 F CA -0.977 56.993 58.000 -0.050 0.000 1.305 234 F CB 0.122 39.111 39.000 -0.018 0.000 1.054 234 F HN -0.020 nan 8.300 nan 0.000 0.565 235 I N 0.591 121.116 120.570 -0.075 0.000 2.330 235 I HA 0.314 4.484 4.170 0.000 0.000 0.289 235 I C 0.041 176.059 176.117 -0.165 0.000 1.001 235 I CA -0.215 61.009 61.300 -0.127 0.000 1.193 235 I CB 1.421 39.373 38.000 -0.080 0.000 1.345 235 I HN -0.158 nan 8.210 nan 0.000 0.461 236 T N 3.355 117.804 114.554 -0.176 0.000 2.942 236 T HA 0.531 4.881 4.350 0.000 0.000 0.327 236 T C 0.374 174.999 174.700 -0.126 0.000 1.360 236 T CA 0.334 62.340 62.100 -0.158 0.000 1.055 236 T CB 1.524 70.283 68.868 -0.182 0.000 1.261 236 T HN 0.944 nan 8.240 nan 0.000 0.485 237 G N 2.514 111.253 108.800 -0.103 0.000 2.148 237 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 237 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 237 G C -0.024 174.859 174.900 -0.027 0.000 0.981 237 G CA 0.348 45.403 45.100 -0.074 0.000 0.670 237 G HN 0.731 nan 8.290 nan 0.000 0.528 238 Q N 0.002 119.794 119.800 -0.014 0.000 2.193 238 Q HA 0.699 5.039 4.340 0.000 0.000 0.246 238 Q C -0.153 175.896 176.000 0.083 0.000 0.959 238 Q CA -0.073 55.756 55.803 0.044 0.000 0.904 238 Q CB 1.434 30.195 28.738 0.039 0.000 1.238 238 Q HN 0.203 nan 8.270 nan 0.000 0.469 239 T N 1.747 116.401 114.554 0.167 0.000 2.847 239 T HA 0.409 4.759 4.350 0.000 0.000 0.291 239 T C -0.856 173.994 174.700 0.250 0.000 0.998 239 T CA -0.515 61.702 62.100 0.195 0.000 0.967 239 T CB 0.646 69.659 68.868 0.242 0.000 0.954 239 T HN 0.267 nan 8.240 nan 0.000 0.441 240 L N 4.129 125.461 121.223 0.181 0.000 2.280 240 L HA 0.793 5.133 4.340 0.000 0.000 0.287 240 L C -0.027 176.931 176.870 0.146 0.000 1.023 240 L CA -0.633 54.313 54.840 0.176 0.000 0.819 240 L CB 0.388 42.537 42.059 0.150 0.000 1.212 240 L HN 0.722 nan 8.230 nan 0.000 0.420 241 A N 5.178 128.085 122.820 0.145 0.000 2.320 241 A HA 0.629 4.950 4.320 0.000 0.000 0.287 241 A C -0.634 176.984 177.584 0.056 0.000 1.181 241 A CA -0.420 51.664 52.037 0.077 0.000 0.831 241 A CB 0.467 19.462 19.000 -0.009 0.000 1.102 241 A HN 0.562 nan 8.150 nan 0.000 0.513 242 V N 4.298 124.242 119.914 0.051 0.000 2.289 242 V HA 0.333 4.453 4.120 0.000 0.000 0.272 242 V C -0.562 175.546 176.094 0.024 0.000 1.026 242 V CA -0.121 62.199 62.300 0.034 0.000 0.807 242 V CB 0.763 32.609 31.823 0.039 0.000 1.044 242 V HN 1.019 nan 8.190 nan 0.000 0.443 243 D N 2.178 122.587 120.400 0.015 0.000 2.672 243 D HA 0.198 4.838 4.640 0.000 0.000 0.287 243 D C 1.083 177.386 176.300 0.003 0.000 1.559 243 D CA 0.358 54.365 54.000 0.011 0.000 0.796 243 D CB 0.431 41.243 40.800 0.020 0.000 1.181 243 D HN 0.725 nan 8.370 nan 0.000 0.458 244 G N 0.174 108.973 108.800 -0.000 0.000 2.143 244 G HA2 0.031 3.991 3.960 0.000 0.000 0.248 244 G HA3 0.031 3.991 3.960 0.000 0.000 0.248 244 G C 1.134 176.029 174.900 -0.008 0.000 0.991 244 G CA 0.465 45.562 45.100 -0.004 0.000 0.689 244 G HN 1.458 nan 8.290 nan 0.000 0.522 245 G N -1.303 107.490 108.800 -0.012 0.000 2.171 245 G HA2 -0.185 3.775 3.960 0.000 0.000 0.238 245 G HA3 -0.185 3.775 3.960 0.000 0.000 0.238 245 G C 0.814 175.703 174.900 -0.018 0.000 1.039 245 G CA 1.333 46.421 45.100 -0.020 0.000 0.759 245 G HN 1.316 nan 8.290 nan 0.000 0.501 246 M N -0.345 119.248 119.600 -0.012 0.000 2.224 246 M HA 0.269 4.750 4.480 0.000 0.000 0.253 246 M C 1.825 178.115 176.300 -0.016 0.000 1.115 246 M CA 1.633 56.930 55.300 -0.005 0.000 1.168 246 M CB 0.051 32.657 32.600 0.010 0.000 1.288 246 M HN 0.639 nan 8.290 nan 0.000 0.446 247 V N 0.776 120.675 119.914 -0.025 0.000 2.881 247 V HA 0.452 4.572 4.120 0.000 0.000 0.303 247 V C -0.888 175.127 176.094 -0.132 0.000 1.070 247 V CA -0.715 61.540 62.300 -0.074 0.000 1.074 247 V CB 0.935 32.700 31.823 -0.096 0.000 1.012 247 V HN 0.455 nan 8.190 nan 0.000 0.482 248 R N 2.111 122.504 120.500 -0.178 0.000 2.538 248 R HA 0.701 5.041 4.340 0.000 0.000 0.292 248 R C -0.663 175.499 176.300 -0.230 0.000 1.008 248 R CA -0.422 55.576 56.100 -0.170 0.000 0.896 248 R CB 1.694 31.928 30.300 -0.110 0.000 1.187 248 R HN 1.227 nan 8.270 nan 0.000 0.440 249 H N 0.000 118.822 119.070 -0.413 0.000 2.539 249 H HA 0.000 4.556 4.556 0.000 0.000 0.296 249 H CA 0.000 55.815 56.048 -0.388 0.000 1.023 249 H CB 0.000 29.293 29.762 -0.781 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496