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 2w3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.211 63.200 0.017 0.000 0.593 2 V N 2.809 122.741 119.914 0.030 0.000 2.488 2 V HA 0.379 4.495 4.120 -0.008 0.000 0.277 2 V C -0.062 176.038 176.094 0.011 0.000 1.046 2 V CA -0.254 62.062 62.300 0.028 0.000 0.986 2 V CB 0.310 32.154 31.823 0.036 0.000 0.989 2 V HN 0.649 nan 8.190 nan 0.000 0.475 3 L N 4.131 125.353 121.223 -0.001 0.000 2.352 3 L HA 0.491 4.827 4.340 -0.008 0.000 0.269 3 L C 0.282 177.139 176.870 -0.022 0.000 1.034 3 L CA -0.681 54.149 54.840 -0.017 0.000 0.806 3 L CB 1.147 43.187 42.059 -0.032 0.000 1.244 3 L HN 0.560 nan 8.230 nan 0.000 0.447 4 Q N 0.899 120.679 119.800 -0.034 0.000 2.293 4 Q HA 0.229 4.564 4.340 -0.008 0.000 0.263 4 Q C -0.940 175.020 176.000 -0.067 0.000 1.002 4 Q CA -0.311 55.462 55.803 -0.049 0.000 0.910 4 Q CB 1.455 30.157 28.738 -0.060 0.000 1.185 4 Q HN 0.320 nan 8.270 nan 0.000 0.401 5 V N 5.588 125.466 119.914 -0.061 0.000 2.385 5 V HA 0.150 4.266 4.120 -0.008 0.000 0.269 5 V C 0.242 176.251 176.094 -0.142 0.000 1.043 5 V CA -0.396 61.876 62.300 -0.047 0.000 0.906 5 V CB 0.366 32.219 31.823 0.051 0.000 0.995 5 V HN 0.658 nan 8.190 nan 0.000 0.467 6 L N 5.973 127.130 121.223 -0.110 0.000 2.483 6 L HA 0.293 4.628 4.340 -0.008 0.000 0.276 6 L C 0.226 177.103 176.870 0.011 0.000 1.213 6 L CA 0.299 55.063 54.840 -0.127 0.000 0.843 6 L CB -0.066 41.967 42.059 -0.043 0.000 1.107 6 L HN 0.660 nan 8.230 nan 0.000 0.487 7 H N 1.664 120.743 119.070 0.014 0.000 2.622 7 H HA 0.442 4.993 4.556 -0.008 0.000 0.363 7 H C -0.184 175.155 175.328 0.018 0.000 1.151 7 H CA -1.294 54.768 56.048 0.023 0.000 1.184 7 H CB 1.880 31.656 29.762 0.024 0.000 1.643 7 H HN 0.550 nan 8.280 nan 0.000 0.531 8 I N 0.728 121.387 120.570 0.148 0.000 2.932 8 I HA 0.007 4.173 4.170 -0.008 0.000 0.295 8 I C -1.545 174.617 176.117 0.075 0.000 1.227 8 I CA -1.317 60.027 61.300 0.072 0.000 1.429 8 I CB 0.458 38.473 38.000 0.026 0.000 1.339 8 I HN 0.508 nan 8.210 nan 0.000 0.589 9 P HA -0.157 nan 4.420 nan 0.000 0.226 9 P C 0.234 177.546 177.300 0.020 0.000 1.153 9 P CA 0.561 63.673 63.100 0.020 0.000 0.777 9 P CB -0.241 31.467 31.700 0.012 0.000 0.794 10 D N 1.509 121.928 120.400 0.030 0.000 3.434 10 D HA -0.172 4.463 4.640 -0.008 0.000 0.215 10 D C 1.254 177.566 176.300 0.019 0.000 1.157 10 D CA 0.575 54.587 54.000 0.021 0.000 0.785 10 D CB 0.524 41.336 40.800 0.021 0.000 1.164 10 D HN 0.036 nan 8.370 nan 0.000 0.580 11 E N 4.156 124.361 120.200 0.007 0.000 2.268 11 E HA -0.164 4.182 4.350 -0.008 0.000 0.195 11 E C 1.726 178.327 176.600 0.002 0.000 0.995 11 E CA 1.066 57.466 56.400 -0.001 0.000 0.836 11 E CB 0.157 29.850 29.700 -0.012 0.000 0.763 11 E HN 0.473 nan 8.360 nan 0.000 0.491 12 R N -0.182 120.328 120.500 0.016 0.000 2.120 12 R HA -0.065 4.271 4.340 -0.008 0.000 0.234 12 R C 2.252 178.613 176.300 0.102 0.000 1.123 12 R CA 1.214 57.337 56.100 0.039 0.000 0.975 12 R CB -0.433 29.921 30.300 0.090 0.000 0.866 12 R HN 0.274 nan 8.270 nan 0.000 0.446 13 L N 0.584 121.858 121.223 0.084 0.000 2.450 13 L HA -0.129 4.206 4.340 -0.008 0.000 0.224 13 L C 1.805 178.725 176.870 0.084 0.000 1.149 13 L CA 0.821 55.719 54.840 0.097 0.000 0.816 13 L CB -0.144 41.965 42.059 0.084 0.000 0.932 13 L HN 0.057 nan 8.230 nan 0.000 0.449 14 R N -0.111 120.414 120.500 0.042 0.000 2.317 14 R HA 0.151 4.487 4.340 -0.008 0.000 0.208 14 R C 0.330 176.631 176.300 0.001 0.000 0.914 14 R CA 0.095 56.203 56.100 0.012 0.000 1.060 14 R CB -0.185 30.108 30.300 -0.012 0.000 1.015 14 R HN 0.285 nan 8.270 nan 0.000 0.498 15 K N 0.815 121.216 120.400 0.002 0.000 2.258 15 K HA 0.182 4.497 4.320 -0.008 0.000 0.264 15 K C -0.237 176.377 176.600 0.023 0.000 1.007 15 K CA -0.184 56.072 56.287 -0.052 0.000 0.941 15 K CB 1.451 33.796 32.500 -0.259 0.000 0.966 15 K HN -0.237 nan 8.250 nan 0.000 0.480 16 V N 2.703 122.616 119.914 -0.002 0.000 2.383 16 V HA 0.177 4.293 4.120 -0.008 0.000 0.275 16 V C 0.204 176.329 176.094 0.052 0.000 1.036 16 V CA -0.687 61.630 62.300 0.027 0.000 0.889 16 V CB 1.031 32.857 31.823 0.005 0.000 0.985 16 V HN 0.875 nan 8.190 nan 0.000 0.459 17 A N 6.156 129.029 122.820 0.089 0.000 2.462 17 A HA 0.370 4.685 4.320 -0.008 0.000 0.243 17 A C 0.407 178.026 177.584 0.058 0.000 1.076 17 A CA -0.195 51.903 52.037 0.102 0.000 0.773 17 A CB 0.142 19.193 19.000 0.084 0.000 1.010 17 A HN 0.811 nan 8.150 nan 0.000 0.493 18 K N 2.086 122.520 120.400 0.057 0.000 2.202 18 K HA 0.328 4.644 4.320 -0.008 0.000 0.264 18 K C -2.530 174.087 176.600 0.028 0.000 1.010 18 K CA -1.457 54.850 56.287 0.034 0.000 0.940 18 K CB 0.317 32.836 32.500 0.032 0.000 0.983 18 K HN 0.420 nan 8.250 nan 0.000 0.475 19 P HA 0.008 nan 4.420 nan 0.000 0.272 19 P C -0.575 176.735 177.300 0.017 0.000 1.223 19 P CA -0.370 62.739 63.100 0.016 0.000 0.784 19 P CB 0.487 32.194 31.700 0.011 0.000 0.923 20 V N 3.316 123.240 119.914 0.017 0.000 2.637 20 V HA -0.018 4.097 4.120 -0.008 0.000 0.296 20 V C 1.643 177.748 176.094 0.017 0.000 1.046 20 V CA 0.456 62.766 62.300 0.017 0.000 1.066 20 V CB 0.392 32.227 31.823 0.020 0.000 0.968 20 V HN 0.590 nan 8.190 nan 0.000 0.483 21 E N 2.671 122.880 120.200 0.016 0.000 2.011 21 E HA 0.024 4.370 4.350 -0.008 0.000 0.191 21 E C 0.331 176.941 176.600 0.016 0.000 0.979 21 E CA 0.848 57.257 56.400 0.015 0.000 0.822 21 E CB 0.223 29.931 29.700 0.013 0.000 0.782 21 E HN 0.661 nan 8.360 nan 0.000 0.459 22 E N 0.500 120.710 120.200 0.017 0.000 2.212 22 E HA 0.282 4.628 4.350 -0.008 0.000 0.268 22 E C -0.706 175.908 176.600 0.023 0.000 0.902 22 E CA -0.719 55.693 56.400 0.020 0.000 0.779 22 E CB 2.429 32.139 29.700 0.017 0.000 1.172 22 E HN -0.161 nan 8.360 nan 0.000 0.409 23 V N 4.470 124.400 119.914 0.027 0.000 2.287 23 V HA 0.013 4.128 4.120 -0.008 0.000 0.246 23 V C 0.270 176.380 176.094 0.027 0.000 1.165 23 V CA -0.379 61.940 62.300 0.031 0.000 1.088 23 V CB -1.439 30.410 31.823 0.042 0.000 1.242 23 V HN 0.503 nan 8.190 nan 0.000 0.497 24 N N 4.006 122.720 118.700 0.024 0.000 2.725 24 N HA 0.568 5.303 4.740 -0.008 0.000 0.312 24 N C 1.256 176.779 175.510 0.022 0.000 1.295 24 N CA -0.260 52.803 53.050 0.021 0.000 0.914 24 N CB 0.684 39.181 38.487 0.017 0.000 1.177 24 N HN 0.206 nan 8.380 nan 0.000 0.601 25 A N -0.704 122.127 122.820 0.019 0.000 1.940 25 A HA -0.239 4.076 4.320 -0.008 0.000 0.219 25 A C 1.964 179.560 177.584 0.020 0.000 1.176 25 A CA 2.221 54.270 52.037 0.019 0.000 0.631 25 A CB -1.116 17.893 19.000 0.016 0.000 0.814 25 A HN 0.850 nan 8.150 nan 0.000 0.446 26 E N 0.357 120.567 120.200 0.017 0.000 2.077 26 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 26 E C 1.718 178.327 176.600 0.016 0.000 0.989 26 E CA 1.442 57.851 56.400 0.015 0.000 0.800 26 E CB -0.332 29.376 29.700 0.012 0.000 0.746 26 E HN 0.454 nan 8.360 nan 0.000 0.452 27 I N 0.924 121.504 120.570 0.018 0.000 2.163 27 I HA -0.264 3.901 4.170 -0.008 0.000 0.243 27 I C 2.401 178.535 176.117 0.027 0.000 1.085 27 I CA 1.563 62.874 61.300 0.020 0.000 1.347 27 I CB -1.356 36.658 38.000 0.024 0.000 1.044 27 I HN 0.330 nan 8.210 nan 0.000 0.408 28 Q N -0.149 119.672 119.800 0.034 0.000 2.170 28 Q HA -0.230 4.106 4.340 -0.008 0.000 0.203 28 Q C 2.323 178.353 176.000 0.050 0.000 0.976 28 Q CA 1.339 57.170 55.803 0.046 0.000 0.858 28 Q CB -0.153 28.610 28.738 0.041 0.000 0.907 28 Q HN 0.239 nan 8.270 nan 0.000 0.433 29 R N 0.988 121.510 120.500 0.036 0.000 2.092 29 R HA -0.066 4.269 4.340 -0.008 0.000 0.231 29 R C 1.756 178.074 176.300 0.032 0.000 1.119 29 R CA 1.263 57.383 56.100 0.035 0.000 0.970 29 R CB -0.345 29.969 30.300 0.024 0.000 0.864 29 R HN 0.265 nan 8.270 nan 0.000 0.440 30 I N -0.551 120.030 120.570 0.018 0.000 2.286 30 I HA -0.247 3.918 4.170 -0.008 0.000 0.248 30 I C 1.990 178.106 176.117 -0.001 0.000 1.115 30 I CA 0.926 62.225 61.300 -0.001 0.000 1.392 30 I CB -0.213 37.779 38.000 -0.014 0.000 1.065 30 I HN -0.020 nan 8.210 nan 0.000 0.418 31 V N 0.898 120.828 119.914 0.026 0.000 2.261 31 V HA -0.299 3.816 4.120 -0.008 0.000 0.246 31 V C 2.091 178.264 176.094 0.131 0.000 1.047 31 V CA 2.110 64.436 62.300 0.042 0.000 1.015 31 V CB -0.613 31.273 31.823 0.105 0.000 0.642 31 V HN 0.391 nan 8.190 nan 0.000 0.446 32 D N -0.034 120.465 120.400 0.166 0.000 2.117 32 D HA -0.162 4.473 4.640 -0.008 0.000 0.197 32 D C 1.901 178.296 176.300 0.159 0.000 0.987 32 D CA 1.456 55.577 54.000 0.202 0.000 0.829 32 D CB -0.428 40.444 40.800 0.121 0.000 0.961 32 D HN 0.418 nan 8.370 nan 0.000 0.460 33 D N -0.214 120.235 120.400 0.082 0.000 2.117 33 D HA -0.091 4.544 4.640 -0.008 0.000 0.197 33 D C 2.143 178.457 176.300 0.024 0.000 0.987 33 D CA 0.652 54.682 54.000 0.050 0.000 0.829 33 D CB -0.212 40.599 40.800 0.018 0.000 0.961 33 D HN 0.219 nan 8.370 nan 0.000 0.460 34 M N -0.845 118.737 119.600 -0.030 0.000 2.117 34 M HA -0.096 4.380 4.480 -0.008 0.000 0.262 34 M C 1.903 178.094 176.300 -0.181 0.000 1.065 34 M CA 1.082 56.302 55.300 -0.134 0.000 1.114 34 M CB -0.240 32.228 32.600 -0.220 0.000 1.361 34 M HN -0.017 nan 8.290 nan 0.000 0.408 35 F N 0.478 120.370 119.950 -0.098 0.000 2.095 35 F HA -0.279 4.244 4.527 -0.007 0.000 0.298 35 F C 2.542 178.278 175.800 -0.107 0.000 1.104 35 F CA 1.776 59.657 58.000 -0.198 0.000 1.232 35 F CB -0.345 38.619 39.000 -0.061 0.000 0.987 35 F HN 0.211 nan 8.300 nan 0.000 0.475 36 E N -0.288 120.057 120.200 0.242 0.000 2.097 36 E HA -0.224 4.121 4.350 -0.008 0.000 0.196 36 E C 2.021 178.701 176.600 0.135 0.000 1.000 36 E CA 1.972 58.500 56.400 0.214 0.000 0.804 36 E CB -0.090 29.695 29.700 0.142 0.000 0.740 36 E HN 0.302 nan 8.360 nan 0.000 0.454 37 T N 0.912 115.498 114.554 0.054 0.000 2.737 37 T HA -0.178 4.168 4.350 -0.008 0.000 0.265 37 T C 1.789 176.491 174.700 0.004 0.000 1.038 37 T CA 1.377 63.488 62.100 0.019 0.000 1.144 37 T CB -0.201 68.654 68.868 -0.022 0.000 0.866 37 T HN 0.242 nan 8.240 nan 0.000 0.434 38 M N -0.141 119.418 119.600 -0.068 0.000 2.067 38 M HA -0.128 4.348 4.480 -0.008 0.000 0.260 38 M C 1.981 178.267 176.300 -0.023 0.000 1.069 38 M CA 1.811 57.041 55.300 -0.117 0.000 1.117 38 M CB -0.297 32.130 32.600 -0.289 0.000 1.334 38 M HN 0.347 nan 8.290 nan 0.000 0.407 39 Y N -0.136 120.216 120.300 0.087 0.000 2.181 39 Y HA -0.206 4.340 4.550 -0.007 0.000 0.288 39 Y C 2.598 178.527 175.900 0.049 0.000 1.146 39 Y CA 0.950 59.096 58.100 0.076 0.000 1.164 39 Y CB -0.499 38.013 38.460 0.086 0.000 0.982 39 Y HN 0.422 nan 8.280 nan 0.000 0.515 40 A N 0.189 123.127 122.820 0.197 0.000 1.933 40 A HA -0.157 4.159 4.320 -0.008 0.000 0.218 40 A C 1.777 179.413 177.584 0.087 0.000 1.175 40 A CA 1.556 53.664 52.037 0.118 0.000 0.628 40 A CB -0.342 18.713 19.000 0.091 0.000 0.814 40 A HN 0.374 nan 8.150 nan 0.000 0.444 41 E N -0.211 120.034 120.200 0.075 0.000 2.476 41 E HA 0.048 4.394 4.350 -0.008 0.000 0.191 41 E C -0.506 176.129 176.600 0.057 0.000 1.064 41 E CA 0.432 56.867 56.400 0.059 0.000 0.866 41 E CB -0.242 29.487 29.700 0.048 0.000 0.952 41 E HN 0.733 nan 8.360 nan 0.000 0.492 42 E N -0.404 119.844 120.200 0.080 0.000 2.513 42 E HA -0.163 4.182 4.350 -0.008 0.000 0.257 42 E C 0.351 176.986 176.600 0.058 0.000 1.098 42 E CA 0.475 56.923 56.400 0.081 0.000 0.752 42 E CB -1.607 28.127 29.700 0.056 0.000 1.324 42 E HN 0.326 nan 8.360 nan 0.000 0.403 43 G N 0.158 108.986 108.800 0.046 0.000 2.491 43 G HA2 0.584 4.539 3.960 -0.008 0.000 0.327 43 G HA3 0.584 4.539 3.960 -0.008 0.000 0.327 43 G C 0.752 175.652 174.900 0.000 0.000 1.189 43 G CA -0.369 44.735 45.100 0.007 0.000 0.956 43 G HN 0.253 nan 8.290 nan 0.000 0.491 44 I N -2.344 118.211 120.570 -0.025 0.000 4.139 44 I HA 0.535 4.700 4.170 -0.008 0.000 0.335 44 I C 0.727 176.819 176.117 -0.042 0.000 1.327 44 I CA -0.264 61.026 61.300 -0.016 0.000 1.112 44 I CB 0.706 38.696 38.000 -0.018 0.000 1.058 44 I HN 0.532 nan 8.210 nan 0.000 0.396 45 G N 1.470 110.233 108.800 -0.063 0.000 2.720 45 G HA2 0.663 4.619 3.960 -0.008 0.000 0.295 45 G HA3 0.663 4.619 3.960 -0.008 0.000 0.295 45 G C -2.250 172.615 174.900 -0.059 0.000 1.437 45 G CA -0.556 44.511 45.100 -0.056 0.000 0.886 45 G HN 0.063 nan 8.290 nan 0.000 0.509 46 L N 0.667 121.832 121.223 -0.096 0.000 2.549 46 L HA 0.849 5.184 4.340 -0.008 0.000 0.259 46 L C -0.412 176.385 176.870 -0.122 0.000 0.934 46 L CA -0.387 54.383 54.840 -0.117 0.000 0.865 46 L CB 1.922 43.876 42.059 -0.176 0.000 1.352 46 L HN 1.203 nan 8.230 nan 0.000 0.410 47 A N 2.985 125.724 122.820 -0.135 0.000 2.320 47 A HA 0.807 5.122 4.320 -0.008 0.000 0.334 47 A C 0.912 178.405 177.584 -0.152 0.000 1.147 47 A CA -0.022 51.953 52.037 -0.102 0.000 0.820 47 A CB 1.456 20.449 19.000 -0.012 0.000 1.218 47 A HN 1.305 nan 8.150 nan 0.000 0.482 48 A N 0.973 123.717 122.820 -0.127 0.000 1.978 48 A HA -0.060 4.255 4.320 -0.008 0.000 0.220 48 A C 1.967 179.411 177.584 -0.234 0.000 1.170 48 A CA 2.594 54.535 52.037 -0.160 0.000 0.636 48 A CB -1.189 17.733 19.000 -0.129 0.000 0.810 48 A HN 0.867 nan 8.150 nan 0.000 0.448 49 T N 0.114 114.546 114.554 -0.203 0.000 2.759 49 T HA -0.230 4.115 4.350 -0.008 0.000 0.269 49 T C 1.921 176.501 174.700 -0.200 0.000 1.042 49 T CA 1.802 63.766 62.100 -0.227 0.000 1.140 49 T CB -0.301 68.579 68.868 0.019 0.000 0.864 49 T HN 0.666 nan 8.240 nan 0.000 0.455 50 Q N 0.550 120.224 119.800 -0.209 0.000 2.224 50 Q HA -0.026 4.309 4.340 -0.008 0.000 0.203 50 Q C 1.915 177.832 176.000 -0.140 0.000 0.970 50 Q CA 0.992 56.682 55.803 -0.189 0.000 0.865 50 Q CB -0.114 28.459 28.738 -0.274 0.000 0.922 50 Q HN 0.594 nan 8.270 nan 0.000 0.445 51 V N -2.388 117.429 119.914 -0.163 0.000 3.039 51 V HA 0.206 4.321 4.120 -0.008 0.000 0.369 51 V C -0.288 175.709 176.094 -0.162 0.000 1.344 51 V CA 0.087 62.307 62.300 -0.134 0.000 1.270 51 V CB -0.091 31.666 31.823 -0.111 0.000 1.284 51 V HN 0.201 nan 8.190 nan 0.000 0.518 52 D N 0.688 120.956 120.400 -0.221 0.000 2.751 52 D HA -0.225 4.410 4.640 -0.008 0.000 0.233 52 D C -0.245 175.814 176.300 -0.401 0.000 1.149 52 D CA 1.170 55.015 54.000 -0.259 0.000 0.682 52 D CB -1.288 39.500 40.800 -0.021 0.000 1.068 52 D HN 0.746 nan 8.370 nan 0.000 0.429 53 I N 1.183 121.438 120.570 -0.525 0.000 2.382 53 I HA 0.174 4.339 4.170 -0.008 0.000 0.285 53 I C 0.276 176.137 176.117 -0.426 0.000 1.007 53 I CA -0.765 60.333 61.300 -0.336 0.000 1.142 53 I CB 1.468 39.369 38.000 -0.166 0.000 1.289 53 I HN 0.023 nan 8.210 nan 0.000 0.453 54 H N 6.388 125.450 119.070 -0.014 0.000 2.483 54 H HA 0.392 4.944 4.556 -0.006 0.000 0.224 54 H C -0.518 174.806 175.328 -0.006 0.000 1.690 54 H CA -0.099 55.944 56.048 -0.010 0.000 1.217 54 H CB 0.329 30.086 29.762 -0.008 0.000 1.619 54 H HN 0.585 nan 8.280 nan 0.000 0.528 55 Q N 0.802 120.615 119.800 0.022 0.000 2.423 55 Q HA 0.364 4.700 4.340 -0.008 0.000 0.278 55 Q C 0.008 176.012 176.000 0.007 0.000 1.097 55 Q CA -1.019 54.796 55.803 0.020 0.000 0.809 55 Q CB 2.683 31.425 28.738 0.006 0.000 1.391 55 Q HN 0.403 nan 8.270 nan 0.000 0.428 56 R N 1.949 122.458 120.500 0.015 0.000 3.247 56 R HA 0.259 4.594 4.340 -0.008 0.000 0.212 56 R C -0.547 175.757 176.300 0.006 0.000 1.604 56 R CA 0.375 56.483 56.100 0.013 0.000 1.279 56 R CB -0.713 29.596 30.300 0.016 0.000 1.277 56 R HN 0.364 nan 8.270 nan 0.000 0.669 57 I N 3.090 123.654 120.570 -0.009 0.000 2.499 57 I HA 0.413 4.578 4.170 -0.008 0.000 0.288 57 I C -0.306 175.785 176.117 -0.043 0.000 1.048 57 I CA -0.709 60.578 61.300 -0.021 0.000 1.062 57 I CB 1.966 39.944 38.000 -0.037 0.000 1.238 57 I HN 0.234 nan 8.210 nan 0.000 0.426 58 I N 6.293 126.839 120.570 -0.040 0.000 2.608 58 I HA 0.554 4.720 4.170 -0.008 0.000 0.295 58 I C -0.620 175.411 176.117 -0.144 0.000 1.049 58 I CA -1.073 60.186 61.300 -0.068 0.000 1.063 58 I CB 2.469 40.465 38.000 -0.006 0.000 1.248 58 I HN 0.300 nan 8.210 nan 0.000 0.424 59 V N 3.956 123.701 119.914 -0.281 0.000 2.680 59 V HA 0.731 4.846 4.120 -0.008 0.000 0.309 59 V C -0.711 175.180 176.094 -0.338 0.000 1.052 59 V CA -0.525 61.454 62.300 -0.536 0.000 0.908 59 V CB 1.977 32.993 31.823 -1.346 0.000 1.001 59 V HN 0.606 nan 8.190 nan 0.000 0.431 60 I N 2.612 123.094 120.570 -0.147 0.000 2.802 60 I HA 0.654 4.819 4.170 -0.008 0.000 0.298 60 I C -1.689 174.531 176.117 0.171 0.000 1.176 60 I CA -0.161 61.142 61.300 0.004 0.000 1.025 60 I CB 2.510 40.537 38.000 0.045 0.000 1.243 60 I HN 0.818 nan 8.210 nan 0.000 0.424 61 D N 4.042 124.523 120.400 0.135 0.000 2.470 61 D HA 0.227 4.863 4.640 -0.008 0.000 0.233 61 D C -0.084 176.293 176.300 0.130 0.000 1.372 61 D CA -0.293 53.822 54.000 0.191 0.000 0.994 61 D CB 2.055 43.053 40.800 0.330 0.000 1.377 61 D HN 0.274 nan 8.370 nan 0.000 0.586 62 V N 1.659 121.629 119.914 0.094 0.000 3.514 62 V HA 0.294 4.409 4.120 -0.008 0.000 0.301 62 V C 0.749 176.878 176.094 0.059 0.000 1.346 62 V CA 0.188 62.524 62.300 0.060 0.000 1.156 62 V CB -0.630 31.214 31.823 0.035 0.000 1.029 62 V HN 0.438 nan 8.190 nan 0.000 0.428 63 S N -0.525 115.222 115.700 0.078 0.000 2.610 63 S HA 0.346 4.811 4.470 -0.008 0.000 0.273 63 S C 0.922 175.553 174.600 0.053 0.000 1.274 63 S CA 0.274 58.507 58.200 0.055 0.000 1.023 63 S CB 1.849 65.078 63.200 0.047 0.000 0.962 63 S HN 0.547 nan 8.310 nan 0.000 0.523 64 E N 1.517 121.734 120.200 0.028 0.000 2.107 64 E HA -0.142 4.203 4.350 -0.008 0.000 0.191 64 E C 0.717 177.321 176.600 0.006 0.000 0.982 64 E CA 0.995 57.406 56.400 0.019 0.000 0.809 64 E CB -0.103 29.601 29.700 0.007 0.000 0.756 64 E HN 0.713 nan 8.360 nan 0.000 0.459 65 N N 0.546 119.243 118.700 -0.006 0.000 2.322 65 N HA 0.073 4.808 4.740 -0.008 0.000 0.194 65 N C -0.509 174.963 175.510 -0.063 0.000 1.126 65 N CA 0.165 53.195 53.050 -0.033 0.000 0.845 65 N CB 0.224 38.691 38.487 -0.033 0.000 0.976 65 N HN 0.109 nan 8.380 nan 0.000 0.475 66 R N 0.526 121.011 120.500 -0.025 0.000 3.416 66 R HA -0.155 4.180 4.340 -0.008 0.000 0.263 66 R C -0.949 175.286 176.300 -0.109 0.000 1.053 66 R CA 1.080 57.154 56.100 -0.044 0.000 0.705 66 R CB -1.877 28.260 30.300 -0.271 0.000 1.124 66 R HN 0.358 nan 8.270 nan 0.000 0.444 67 D N -1.032 119.344 120.400 -0.040 0.000 2.673 67 D HA 0.087 4.722 4.640 -0.008 0.000 0.278 67 D C -0.374 175.910 176.300 -0.026 0.000 1.393 67 D CA -0.354 53.610 54.000 -0.061 0.000 0.805 67 D CB 0.376 41.133 40.800 -0.072 0.000 1.110 67 D HN 0.357 nan 8.370 nan 0.000 0.476 68 E N 0.900 121.114 120.200 0.024 0.000 2.795 68 E HA 0.276 4.621 4.350 -0.008 0.000 0.226 68 E C -0.593 176.047 176.600 0.066 0.000 1.088 68 E CA -0.545 55.872 56.400 0.028 0.000 0.812 68 E CB 1.119 30.842 29.700 0.038 0.000 1.328 68 E HN 0.046 nan 8.360 nan 0.000 0.410 69 R N 1.954 122.454 120.500 -0.001 0.000 2.248 69 R HA 0.241 4.576 4.340 -0.008 0.000 0.328 69 R C -0.444 175.952 176.300 0.159 0.000 1.067 69 R CA -0.488 55.616 56.100 0.007 0.000 0.924 69 R CB 0.505 30.551 30.300 -0.423 0.000 1.013 69 R HN 0.187 nan 8.270 nan 0.000 0.454 70 L N 4.144 125.549 121.223 0.303 0.000 2.296 70 L HA 0.382 4.717 4.340 -0.008 0.000 0.286 70 L C -0.959 176.075 176.870 0.272 0.000 1.023 70 L CA -0.555 54.417 54.840 0.220 0.000 0.812 70 L CB 1.933 44.092 42.059 0.166 0.000 1.223 70 L HN 0.271 nan 8.230 nan 0.000 0.421 71 V N 6.710 126.756 119.914 0.220 0.000 2.448 71 V HA 0.460 4.575 4.120 -0.008 0.000 0.295 71 V C -0.326 175.911 176.094 0.238 0.000 1.025 71 V CA -0.471 61.941 62.300 0.187 0.000 0.859 71 V CB 1.603 33.542 31.823 0.193 0.000 0.988 71 V HN 0.593 nan 8.190 nan 0.000 0.431 72 L N 6.591 127.909 121.223 0.158 0.000 2.353 72 L HA 0.601 4.936 4.340 -0.008 0.000 0.270 72 L C -0.605 176.317 176.870 0.087 0.000 1.003 72 L CA -0.168 54.767 54.840 0.158 0.000 0.862 72 L CB 1.376 43.495 42.059 0.100 0.000 1.221 72 L HN 0.455 nan 8.230 nan 0.000 0.430 73 I N 3.650 124.282 120.570 0.102 0.000 2.359 73 I HA 0.277 4.443 4.170 -0.008 0.000 0.294 73 I C 0.005 176.141 176.117 0.032 0.000 0.987 73 I CA -0.637 60.699 61.300 0.060 0.000 1.225 73 I CB 1.309 39.353 38.000 0.073 0.000 1.366 73 I HN 0.628 nan 8.210 nan 0.000 0.466 74 N N 3.976 122.686 118.700 0.016 0.000 2.705 74 N HA -0.130 4.606 4.740 -0.008 0.000 0.255 74 N C -2.377 173.121 175.510 -0.019 0.000 1.008 74 N CA 0.284 53.335 53.050 0.002 0.000 0.742 74 N CB -1.361 37.128 38.487 0.002 0.000 0.906 74 N HN 0.396 nan 8.380 nan 0.000 0.541 75 P HA 0.144 nan 4.420 nan 0.000 0.272 75 P C -0.316 176.959 177.300 -0.042 0.000 1.223 75 P CA 0.535 63.606 63.100 -0.049 0.000 0.784 75 P CB 0.872 32.557 31.700 -0.026 0.000 0.923 76 E N 0.970 121.133 120.200 -0.061 0.000 2.260 76 E HA 0.307 4.653 4.350 -0.008 0.000 0.266 76 E C -0.974 175.598 176.600 -0.047 0.000 0.887 76 E CA -1.024 55.349 56.400 -0.046 0.000 0.777 76 E CB 1.666 31.336 29.700 -0.050 0.000 1.205 76 E HN 0.255 nan 8.360 nan 0.000 0.414 77 L N 4.553 125.759 121.223 -0.027 0.000 2.361 77 L HA 0.173 4.508 4.340 -0.008 0.000 0.278 77 L C -0.094 176.763 176.870 -0.022 0.000 1.113 77 L CA 0.565 55.392 54.840 -0.021 0.000 0.849 77 L CB 0.275 42.329 42.059 -0.007 0.000 1.155 77 L HN 0.742 nan 8.230 nan 0.000 0.452 78 L N 4.190 125.397 121.223 -0.026 0.000 2.357 78 L HA 0.294 4.630 4.340 -0.008 0.000 0.211 78 L C 0.472 177.334 176.870 -0.013 0.000 1.075 78 L CA 0.229 55.056 54.840 -0.021 0.000 0.830 78 L CB -0.101 41.942 42.059 -0.027 0.000 0.996 78 L HN 0.807 nan 8.230 nan 0.000 0.467 79 E N 0.210 120.404 120.200 -0.010 0.000 2.396 79 E HA 0.436 4.781 4.350 -0.008 0.000 0.280 79 E C -1.551 175.047 176.600 -0.003 0.000 1.065 79 E CA -1.045 55.352 56.400 -0.005 0.000 0.831 79 E CB 1.830 31.527 29.700 -0.004 0.000 1.272 79 E HN 0.037 nan 8.360 nan 0.000 0.443 80 K N 0.035 120.434 120.400 -0.000 0.000 2.536 80 K HA 0.744 5.059 4.320 -0.008 0.000 0.269 80 K C -1.371 175.229 176.600 0.001 0.000 0.965 80 K CA -0.724 55.563 56.287 0.001 0.000 0.860 80 K CB 2.160 34.661 32.500 0.002 0.000 1.423 80 K HN 0.771 nan 8.250 nan 0.000 0.438 81 S N -0.548 115.152 115.700 -0.000 0.000 2.547 81 S HA 0.789 5.255 4.470 -0.008 0.000 0.270 81 S C 0.015 174.613 174.600 -0.003 0.000 1.150 81 S CA -0.199 58.001 58.200 -0.001 0.000 0.850 81 S CB 1.174 64.374 63.200 0.000 0.000 1.118 81 S HN 1.748 nan 8.310 nan 0.000 0.461 82 G N 1.109 109.907 108.800 -0.003 0.000 2.796 82 G HA2 0.249 4.205 3.960 -0.008 0.000 0.571 82 G HA3 0.249 4.205 3.960 -0.008 0.000 0.571 82 G C -1.356 173.539 174.900 -0.008 0.000 1.370 82 G CA 0.009 45.106 45.100 -0.005 0.000 0.856 82 G HN 1.219 nan 8.290 nan 0.000 0.538 83 E N -1.243 118.950 120.200 -0.011 0.000 2.383 83 E HA 0.846 5.191 4.350 -0.008 0.000 0.275 83 E C -0.005 176.582 176.600 -0.022 0.000 0.918 83 E CA -0.171 56.219 56.400 -0.018 0.000 0.764 83 E CB 2.262 31.953 29.700 -0.015 0.000 1.252 83 E HN 0.867 nan 8.360 nan 0.000 0.449 84 T N -0.447 114.088 114.554 -0.032 0.000 2.693 84 T HA 0.818 5.164 4.350 -0.008 0.000 0.304 84 T C -1.558 173.113 174.700 -0.049 0.000 1.471 84 T CA -0.208 61.871 62.100 -0.034 0.000 0.993 84 T CB 1.463 70.312 68.868 -0.031 0.000 1.554 84 T HN 0.866 nan 8.240 nan 0.000 0.496 85 G N 0.818 109.589 108.800 -0.049 0.000 2.556 85 G HA2 0.588 4.543 3.960 -0.008 0.000 0.294 85 G HA3 0.588 4.543 3.960 -0.008 0.000 0.294 85 G C -1.502 173.363 174.900 -0.058 0.000 1.516 85 G CA -0.255 44.807 45.100 -0.064 0.000 0.824 85 G HN 1.052 nan 8.290 nan 0.000 0.535 86 I N -2.574 117.952 120.570 -0.074 0.000 3.206 86 I HA 0.715 4.881 4.170 -0.008 0.000 0.313 86 I C -0.484 175.575 176.117 -0.098 0.000 1.103 86 I CA -1.341 59.914 61.300 -0.075 0.000 0.985 86 I CB 2.377 40.331 38.000 -0.077 0.000 1.240 86 I HN 0.405 nan 8.210 nan 0.000 0.464 87 E N 2.290 122.432 120.200 -0.097 0.000 2.029 87 E HA 0.159 4.505 4.350 -0.008 0.000 0.276 87 E C -0.896 175.578 176.600 -0.209 0.000 1.163 87 E CA -0.056 56.269 56.400 -0.125 0.000 0.909 87 E CB 0.450 30.102 29.700 -0.079 0.000 1.046 87 E HN 0.434 nan 8.360 nan 0.000 0.406 88 E N 1.441 121.435 120.200 -0.345 0.000 2.331 88 E HA 0.315 4.660 4.350 -0.008 0.000 0.272 88 E C 0.240 176.424 176.600 -0.694 0.000 1.036 88 E CA -0.458 55.652 56.400 -0.483 0.000 0.864 88 E CB 1.346 30.746 29.700 -0.500 0.000 1.035 88 E HN 0.477 nan 8.360 nan 0.000 0.408 89 G N 0.443 108.974 108.800 -0.449 0.000 2.601 89 G HA2 0.515 4.471 3.960 -0.008 0.000 0.317 89 G HA3 0.515 4.471 3.960 -0.008 0.000 0.317 89 G C -1.337 173.511 174.900 -0.086 0.000 1.246 89 G CA -0.370 44.575 45.100 -0.259 0.000 1.012 89 G HN 0.608 nan 8.290 nan 0.000 0.494 90 C N 0.495 119.903 119.300 0.181 0.000 2.989 90 C HA 0.362 4.817 4.460 -0.008 0.000 0.397 90 C C 1.303 176.435 174.990 0.237 0.000 1.022 90 C CA -0.689 58.547 59.018 0.364 0.000 1.232 90 C CB -0.012 28.160 27.740 0.720 0.000 1.638 90 C HN 0.720 nan 8.230 nan 0.000 0.534 91 L N 3.301 124.631 121.223 0.179 0.000 2.353 91 L HA -0.014 4.322 4.340 -0.008 0.000 0.220 91 L C 2.198 179.145 176.870 0.128 0.000 1.133 91 L CA 1.283 56.189 54.840 0.109 0.000 0.798 91 L CB -0.206 41.899 42.059 0.077 0.000 0.922 91 L HN 0.761 nan 8.230 nan 0.000 0.445 92 S N -0.482 115.329 115.700 0.185 0.000 2.558 92 S HA 0.269 4.735 4.470 -0.008 0.000 0.217 92 S C 0.944 175.614 174.600 0.116 0.000 0.975 92 S CA 0.261 58.584 58.200 0.205 0.000 0.912 92 S CB 0.148 63.465 63.200 0.195 0.000 0.776 92 S HN 0.266 nan 8.310 nan 0.000 0.526 93 I N 2.675 123.308 120.570 0.105 0.000 2.925 93 I HA 0.241 4.406 4.170 -0.008 0.000 0.296 93 I C -2.745 173.399 176.117 0.045 0.000 1.413 93 I CA -2.114 59.229 61.300 0.071 0.000 0.932 93 I CB 1.235 39.316 38.000 0.136 0.000 1.873 93 I HN -0.136 nan 8.210 nan 0.000 0.619 94 P HA 0.007 nan 4.420 nan 0.000 0.265 94 P C 0.206 177.497 177.300 -0.015 0.000 1.193 94 P CA 0.740 63.788 63.100 -0.087 0.000 0.765 94 P CB 0.648 32.220 31.700 -0.214 0.000 0.823 95 E N -1.286 118.920 120.200 0.011 0.000 3.370 95 E HA -0.220 4.125 4.350 -0.008 0.000 0.291 95 E C -0.184 176.447 176.600 0.052 0.000 0.916 95 E CA 0.905 57.319 56.400 0.023 0.000 0.981 95 E CB -0.831 28.875 29.700 0.009 0.000 1.498 95 E HN 0.559 nan 8.360 nan 0.000 0.452 96 Q N 0.421 120.283 119.800 0.103 0.000 2.316 96 Q HA 0.556 4.891 4.340 -0.008 0.000 0.264 96 Q C -0.218 175.916 176.000 0.223 0.000 0.987 96 Q CA -0.102 55.799 55.803 0.164 0.000 0.852 96 Q CB 1.703 30.557 28.738 0.193 0.000 1.287 96 Q HN 0.139 nan 8.270 nan 0.000 0.448 97 R N 0.550 121.130 120.500 0.134 0.000 2.750 97 R HA 0.927 5.262 4.340 -0.008 0.000 0.281 97 R C -1.081 175.263 176.300 0.074 0.000 0.972 97 R CA -0.750 55.350 56.100 0.001 0.000 0.912 97 R CB 2.199 32.462 30.300 -0.061 0.000 1.187 97 R HN 0.697 nan 8.270 nan 0.000 0.464 98 A N 1.932 124.748 122.820 -0.008 0.000 2.589 98 A HA 0.416 4.731 4.320 -0.008 0.000 0.296 98 A C -1.689 175.891 177.584 -0.008 0.000 1.062 98 A CA -0.749 51.345 52.037 0.096 0.000 0.686 98 A CB 1.359 20.546 19.000 0.312 0.000 1.282 98 A HN 0.617 nan 8.150 nan 0.000 0.404 99 L N 1.900 123.128 121.223 0.008 0.000 2.416 99 L HA 0.646 4.982 4.340 -0.008 0.000 0.272 99 L C -0.818 176.056 176.870 0.006 0.000 1.161 99 L CA 0.491 55.320 54.840 -0.019 0.000 0.845 99 L CB 0.822 42.873 42.059 -0.013 0.000 1.119 99 L HN 0.527 nan 8.230 nan 0.000 0.464 100 V N 6.077 125.962 119.914 -0.048 0.000 2.733 100 V HA 0.467 4.582 4.120 -0.008 0.000 0.306 100 V C -2.314 173.669 176.094 -0.185 0.000 1.084 100 V CA -1.276 60.963 62.300 -0.101 0.000 0.905 100 V CB 2.276 34.053 31.823 -0.076 0.000 1.010 100 V HN 0.754 nan 8.190 nan 0.000 0.424 101 P HA 0.495 nan 4.420 nan 0.000 0.275 101 P C -0.924 176.238 177.300 -0.230 0.000 1.227 101 P CA -0.390 62.610 63.100 -0.166 0.000 0.781 101 P CB 0.565 32.205 31.700 -0.099 0.000 0.906 102 R N 1.213 121.632 120.500 -0.134 0.000 2.739 102 R HA 0.677 5.012 4.340 -0.008 0.000 0.271 102 R C -0.803 175.463 176.300 -0.056 0.000 1.010 102 R CA -1.137 54.898 56.100 -0.107 0.000 0.897 102 R CB 1.659 31.904 30.300 -0.093 0.000 1.236 102 R HN 0.479 nan 8.270 nan 0.000 0.466 103 A N 0.795 123.594 122.820 -0.035 0.000 2.462 103 A HA 0.057 4.372 4.320 -0.008 0.000 0.243 103 A C 1.217 178.790 177.584 -0.019 0.000 1.076 103 A CA 0.140 52.166 52.037 -0.019 0.000 0.773 103 A CB 0.245 19.240 19.000 -0.008 0.000 1.010 103 A HN 0.875 nan 8.150 nan 0.000 0.493 104 E N 1.287 121.478 120.200 -0.015 0.000 2.107 104 E HA -0.084 4.261 4.350 -0.008 0.000 0.191 104 E C -0.041 176.555 176.600 -0.007 0.000 0.982 104 E CA 1.024 57.416 56.400 -0.013 0.000 0.809 104 E CB 0.018 29.712 29.700 -0.010 0.000 0.756 104 E HN 0.669 nan 8.360 nan 0.000 0.459 105 K N 0.537 120.935 120.400 -0.003 0.000 2.371 105 K HA 0.395 4.710 4.320 -0.008 0.000 0.251 105 K C -1.000 175.601 176.600 0.002 0.000 0.934 105 K CA -0.779 55.509 56.287 0.001 0.000 0.798 105 K CB 2.829 35.330 32.500 0.002 0.000 1.204 105 K HN -0.021 nan 8.250 nan 0.000 0.427 106 V N -1.476 118.441 119.914 0.005 0.000 2.962 106 V HA 0.629 4.745 4.120 -0.008 0.000 0.313 106 V C -1.135 174.961 176.094 0.003 0.000 1.099 106 V CA -0.957 61.345 62.300 0.003 0.000 0.971 106 V CB 1.920 33.746 31.823 0.005 0.000 1.028 106 V HN 0.797 nan 8.190 nan 0.000 0.430 107 K N 3.393 123.791 120.400 -0.004 0.000 2.463 107 K HA 0.782 5.098 4.320 -0.008 0.000 0.255 107 K C -1.177 175.407 176.600 -0.026 0.000 0.942 107 K CA -0.730 55.551 56.287 -0.009 0.000 0.814 107 K CB 1.879 34.375 32.500 -0.007 0.000 1.122 107 K HN 0.997 nan 8.250 nan 0.000 0.425 108 I N -0.269 120.273 120.570 -0.046 0.000 2.892 108 I HA 0.628 4.794 4.170 -0.008 0.000 0.306 108 I C -1.105 174.915 176.117 -0.161 0.000 1.078 108 I CA -1.074 60.175 61.300 -0.084 0.000 1.032 108 I CB 2.189 40.143 38.000 -0.077 0.000 1.229 108 I HN 0.591 nan 8.210 nan 0.000 0.435 109 R N 3.292 123.679 120.500 -0.188 0.000 2.803 109 R HA 0.942 5.277 4.340 -0.008 0.000 0.276 109 R C -1.368 174.728 176.300 -0.339 0.000 0.978 109 R CA -0.566 55.358 56.100 -0.293 0.000 0.939 109 R CB 2.070 32.264 30.300 -0.177 0.000 1.179 109 R HN 1.081 nan 8.270 nan 0.000 0.472 110 A N 3.240 125.737 122.820 -0.539 0.000 2.564 110 A HA 0.461 4.777 4.320 -0.008 0.000 0.291 110 A C -1.752 175.698 177.584 -0.223 0.000 1.102 110 A CA -0.816 51.007 52.037 -0.356 0.000 0.660 110 A CB 1.085 19.899 19.000 -0.310 0.000 1.283 110 A HN 0.567 nan 8.150 nan 0.000 0.430 111 L N 1.418 122.674 121.223 0.055 0.000 2.343 111 L HA 0.459 4.795 4.340 -0.008 0.000 0.275 111 L C -0.023 177.096 176.870 0.416 0.000 1.056 111 L CA -0.894 54.079 54.840 0.222 0.000 0.804 111 L CB 1.304 43.437 42.059 0.122 0.000 1.203 111 L HN 0.961 nan 8.230 nan 0.000 0.440 112 D N 0.780 121.408 120.400 0.381 0.000 2.506 112 D HA 0.104 4.740 4.640 -0.008 0.000 0.272 112 D C 0.891 177.257 176.300 0.111 0.000 1.214 112 D CA -0.673 53.436 54.000 0.182 0.000 1.067 112 D CB 0.595 41.326 40.800 -0.114 0.000 1.117 112 D HN 0.379 nan 8.370 nan 0.000 0.578 113 R N -0.778 119.763 120.500 0.069 0.000 2.200 113 R HA -0.122 4.214 4.340 -0.008 0.000 0.234 113 R C 0.208 176.539 176.300 0.051 0.000 1.127 113 R CA 1.221 57.364 56.100 0.072 0.000 0.989 113 R CB -0.117 30.231 30.300 0.080 0.000 0.869 113 R HN 0.430 nan 8.270 nan 0.000 0.459 114 D N -1.115 119.308 120.400 0.038 0.000 2.340 114 D HA 0.077 4.712 4.640 -0.008 0.000 0.220 114 D C 0.957 177.284 176.300 0.045 0.000 1.039 114 D CA 1.002 55.022 54.000 0.033 0.000 0.866 114 D CB 0.716 41.527 40.800 0.019 0.000 0.913 114 D HN 0.498 nan 8.370 nan 0.000 0.523 115 G N 1.553 110.392 108.800 0.065 0.000 2.157 115 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.248 115 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.248 115 G C 0.392 175.343 174.900 0.085 0.000 0.979 115 G CA -0.069 45.073 45.100 0.071 0.000 0.650 115 G HN 0.321 nan 8.290 nan 0.000 0.529 116 K N 1.227 121.688 120.400 0.100 0.000 2.249 116 K HA 0.468 4.783 4.320 -0.008 0.000 0.280 116 K C -2.350 174.375 176.600 0.209 0.000 1.033 116 K CA -1.881 54.475 56.287 0.116 0.000 0.946 116 K CB 1.215 33.767 32.500 0.086 0.000 1.005 116 K HN 0.051 nan 8.250 nan 0.000 0.469 117 P HA 0.181 nan 4.420 nan 0.000 0.278 117 P C -1.141 176.323 177.300 0.273 0.000 1.238 117 P CA -0.141 63.056 63.100 0.161 0.000 0.794 117 P CB 0.325 32.061 31.700 0.061 0.000 0.955 118 F N -1.446 118.514 119.950 0.017 0.000 2.645 118 F HA 0.647 5.169 4.527 -0.008 0.000 0.310 118 F C -0.878 174.932 175.800 0.017 0.000 1.102 118 F CA -1.306 56.705 58.000 0.017 0.000 0.952 118 F CB 1.666 40.678 39.000 0.020 0.000 1.326 118 F HN 0.220 nan 8.300 nan 0.000 0.456 119 E N 1.992 122.197 120.200 0.008 0.000 2.202 119 E HA 0.650 4.996 4.350 -0.008 0.000 0.272 119 E C -2.153 174.482 176.600 0.059 0.000 0.951 119 E CA -1.049 55.306 56.400 -0.076 0.000 0.813 119 E CB 2.315 32.003 29.700 -0.020 0.000 1.151 119 E HN 0.812 nan 8.360 nan 0.000 0.398 120 L N 2.528 123.755 121.223 0.007 0.000 2.470 120 L HA 0.400 4.735 4.340 -0.008 0.000 0.268 120 L C -1.577 175.319 176.870 0.043 0.000 0.964 120 L CA -0.218 54.678 54.840 0.094 0.000 0.839 120 L CB 2.013 44.177 42.059 0.174 0.000 1.276 120 L HN 0.537 nan 8.230 nan 0.000 0.403 121 E N 3.912 124.141 120.200 0.049 0.000 2.156 121 E HA 0.763 5.108 4.350 -0.008 0.000 0.279 121 E C -0.922 175.699 176.600 0.037 0.000 0.965 121 E CA -0.621 55.797 56.400 0.031 0.000 0.789 121 E CB 1.705 31.420 29.700 0.025 0.000 1.098 121 E HN 0.762 nan 8.360 nan 0.000 0.397 122 A N 3.367 126.205 122.820 0.029 0.000 2.413 122 A HA 0.669 4.984 4.320 -0.008 0.000 0.307 122 A C -1.134 176.461 177.584 0.018 0.000 1.087 122 A CA -0.750 51.304 52.037 0.030 0.000 0.750 122 A CB 1.309 20.331 19.000 0.036 0.000 1.296 122 A HN 0.694 nan 8.150 nan 0.000 0.423 123 D N -0.706 119.703 120.400 0.015 0.000 2.867 123 D HA 0.677 5.312 4.640 -0.008 0.000 0.308 123 D C 0.745 177.047 176.300 0.004 0.000 1.202 123 D CA 0.228 54.232 54.000 0.007 0.000 1.035 123 D CB -0.100 40.703 40.800 0.005 0.000 1.427 123 D HN 1.705 nan 8.370 nan 0.000 0.570 124 G N -0.428 108.370 108.800 -0.002 0.000 2.578 124 G HA2 -0.325 3.631 3.960 -0.008 0.000 0.313 124 G HA3 -0.325 3.631 3.960 -0.008 0.000 0.313 124 G C 0.886 175.779 174.900 -0.011 0.000 1.324 124 G CA 0.846 45.942 45.100 -0.008 0.000 0.955 124 G HN 1.002 nan 8.290 nan 0.000 0.541 125 L N -0.547 120.668 121.223 -0.014 0.000 2.043 125 L HA -0.045 4.291 4.340 -0.008 0.000 0.212 125 L C 2.702 179.565 176.870 -0.013 0.000 1.075 125 L CA 3.132 57.959 54.840 -0.022 0.000 0.752 125 L CB -0.712 41.334 42.059 -0.021 0.000 0.891 125 L HN 0.740 nan 8.230 nan 0.000 0.432 126 L N -0.285 120.940 121.223 0.003 0.000 1.994 126 L HA -0.074 4.262 4.340 -0.008 0.000 0.208 126 L C 2.569 179.450 176.870 0.018 0.000 1.071 126 L CA 2.107 56.957 54.840 0.017 0.000 0.745 126 L CB -1.244 40.833 42.059 0.031 0.000 0.892 126 L HN 0.279 nan 8.230 nan 0.000 0.431 127 A N -0.138 122.690 122.820 0.014 0.000 1.903 127 A HA -0.278 4.037 4.320 -0.008 0.000 0.219 127 A C 2.297 179.886 177.584 0.009 0.000 1.191 127 A CA 2.592 54.636 52.037 0.012 0.000 0.638 127 A CB -1.070 17.933 19.000 0.004 0.000 0.823 127 A HN 0.556 nan 8.150 nan 0.000 0.451 128 I N -1.334 119.234 120.570 -0.004 0.000 2.202 128 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 128 I C 2.689 178.814 176.117 0.012 0.000 1.091 128 I CA 1.240 62.534 61.300 -0.011 0.000 1.368 128 I CB -0.419 37.558 38.000 -0.038 0.000 1.058 128 I HN 0.567 nan 8.210 nan 0.000 0.410 129 C N 1.295 120.592 119.300 -0.004 0.000 2.413 129 C HA -0.178 4.277 4.460 -0.008 0.000 0.276 129 C C 2.774 177.805 174.990 0.068 0.000 1.236 129 C CA 0.929 59.947 59.018 0.001 0.000 1.735 129 C CB -0.906 26.824 27.740 -0.016 0.000 2.031 129 C HN 0.407 nan 8.230 nan 0.000 0.474 130 I N 0.387 120.989 120.570 0.054 0.000 2.163 130 I HA -0.296 3.870 4.170 -0.008 0.000 0.243 130 I C 2.742 178.903 176.117 0.073 0.000 1.085 130 I CA 1.964 63.302 61.300 0.063 0.000 1.347 130 I CB -0.658 37.370 38.000 0.047 0.000 1.044 130 I HN 0.505 nan 8.210 nan 0.000 0.408 131 Q N -0.518 119.320 119.800 0.063 0.000 2.084 131 Q HA -0.284 4.051 4.340 -0.008 0.000 0.202 131 Q C 2.139 178.190 176.000 0.086 0.000 0.978 131 Q CA 1.981 57.819 55.803 0.059 0.000 0.844 131 Q CB -0.344 28.413 28.738 0.031 0.000 0.898 131 Q HN 0.603 nan 8.270 nan 0.000 0.426 132 H N 0.521 119.591 119.070 0.001 0.000 2.321 132 H HA -0.116 4.436 4.556 -0.007 0.000 0.300 132 H C 1.824 177.152 175.328 -0.001 0.000 1.087 132 H CA 1.573 57.617 56.048 -0.007 0.000 1.319 132 H CB 0.369 30.131 29.762 -0.001 0.000 1.379 132 H HN 0.111 nan 8.280 nan 0.000 0.501 133 E N 0.379 120.745 120.200 0.276 0.000 2.072 133 E HA -0.155 4.190 4.350 -0.008 0.000 0.191 133 E C 2.384 179.074 176.600 0.150 0.000 0.985 133 E CA 1.051 57.612 56.400 0.269 0.000 0.801 133 E CB -0.292 29.528 29.700 0.200 0.000 0.750 133 E HN 0.626 nan 8.360 nan 0.000 0.452 134 M N 0.791 120.444 119.600 0.089 0.000 2.213 134 M HA -0.167 4.308 4.480 -0.008 0.000 0.263 134 M C 1.518 177.841 176.300 0.038 0.000 1.062 134 M CA 1.125 56.460 55.300 0.058 0.000 1.105 134 M CB -0.130 32.494 32.600 0.041 0.000 1.385 134 M HN -0.086 nan 8.290 nan 0.000 0.417 135 D N -0.551 119.848 120.400 -0.002 0.000 2.117 135 D HA -0.170 4.465 4.640 -0.008 0.000 0.197 135 D C 1.905 178.169 176.300 -0.060 0.000 0.987 135 D CA 1.166 55.136 54.000 -0.050 0.000 0.829 135 D CB -0.395 40.344 40.800 -0.101 0.000 0.961 135 D HN 0.362 nan 8.370 nan 0.000 0.460 136 H N 0.067 119.120 119.070 -0.028 0.000 2.390 136 H HA -0.056 4.495 4.556 -0.008 0.000 0.298 136 H C 2.164 177.496 175.328 0.006 0.000 1.106 136 H CA 0.738 56.775 56.048 -0.018 0.000 1.297 136 H CB -0.227 29.532 29.762 -0.005 0.000 1.375 136 H HN 0.225 nan 8.280 nan 0.000 0.509 137 L N 0.764 122.068 121.223 0.135 0.000 2.395 137 L HA -0.038 4.297 4.340 -0.008 0.000 0.218 137 L C 1.631 178.541 176.870 0.067 0.000 1.130 137 L CA 0.374 55.267 54.840 0.089 0.000 0.826 137 L CB 0.154 42.249 42.059 0.061 0.000 0.941 137 L HN 0.088 nan 8.230 nan 0.000 0.451 138 V N -3.833 116.110 119.914 0.048 0.000 3.177 138 V HA 0.525 4.640 4.120 -0.008 0.000 0.342 138 V C 1.133 177.236 176.094 0.015 0.000 1.379 138 V CA 0.099 62.414 62.300 0.025 0.000 1.191 138 V CB -0.368 31.460 31.823 0.008 0.000 1.167 138 V HN 0.385 nan 8.190 nan 0.000 0.471 139 G N 0.820 109.645 108.800 0.042 0.000 2.179 139 G HA2 -0.329 3.627 3.960 -0.008 0.000 0.257 139 G HA3 -0.329 3.627 3.960 -0.008 0.000 0.257 139 G C 0.077 174.972 174.900 -0.009 0.000 1.010 139 G CA 0.785 45.906 45.100 0.035 0.000 0.736 139 G HN 0.873 nan 8.290 nan 0.000 0.513 140 K N -0.370 120.005 120.400 -0.040 0.000 2.164 140 K HA 0.816 5.131 4.320 -0.008 0.000 0.258 140 K C 0.106 176.600 176.600 -0.176 0.000 0.951 140 K CA -0.959 55.264 56.287 -0.107 0.000 0.844 140 K CB 0.840 33.273 32.500 -0.111 0.000 1.099 140 K HN 0.160 nan 8.250 nan 0.000 0.435 141 L N 4.440 125.557 121.223 -0.178 0.000 2.323 141 L HA 0.426 4.762 4.340 -0.008 0.000 0.265 141 L C 0.860 177.667 176.870 -0.106 0.000 1.012 141 L CA -0.981 53.732 54.840 -0.211 0.000 0.820 141 L CB 1.301 43.255 42.059 -0.174 0.000 1.334 141 L HN 0.807 nan 8.230 nan 0.000 0.427 142 F N -0.368 119.549 119.950 -0.054 0.000 2.216 142 F HA -0.111 4.413 4.527 -0.005 0.000 0.300 142 F C 2.007 177.932 175.800 0.208 0.000 1.085 142 F CA 1.049 59.135 58.000 0.142 0.000 1.326 142 F CB -0.528 38.542 39.000 0.117 0.000 1.027 142 F HN 0.401 nan 8.300 nan 0.000 0.497 143 M N 0.919 120.154 119.600 -0.609 0.000 2.195 143 M HA -0.239 4.236 4.480 -0.008 0.000 0.260 143 M C 1.386 177.601 176.300 -0.142 0.000 1.066 143 M CA 1.874 56.939 55.300 -0.392 0.000 1.089 143 M CB -0.681 31.668 32.600 -0.418 0.000 1.377 143 M HN 0.157 nan 8.290 nan 0.000 0.411 144 D N -0.646 119.654 120.400 -0.167 0.000 2.265 144 D HA -0.155 4.481 4.640 -0.008 0.000 0.208 144 D C 1.145 177.290 176.300 -0.259 0.000 0.977 144 D CA 1.345 55.197 54.000 -0.248 0.000 0.871 144 D CB -0.287 40.293 40.800 -0.368 0.000 0.925 144 D HN 0.486 nan 8.370 nan 0.000 0.485 145 Y N -0.148 120.139 120.300 -0.021 0.000 2.466 145 Y HA 0.232 4.779 4.550 -0.005 0.000 0.272 145 Y C 0.969 176.879 175.900 0.016 0.000 1.169 145 Y CA -0.155 57.950 58.100 0.009 0.000 1.285 145 Y CB 0.186 38.670 38.460 0.040 0.000 1.078 145 Y HN -0.162 nan 8.280 nan 0.000 0.523 146 L N -0.537 120.763 121.223 0.128 0.000 2.358 146 L HA 0.384 4.719 4.340 -0.008 0.000 0.268 146 L C 0.688 177.579 176.870 0.036 0.000 1.032 146 L CA -1.303 53.590 54.840 0.088 0.000 0.805 146 L CB 1.102 43.208 42.059 0.078 0.000 1.253 146 L HN -0.019 nan 8.230 nan 0.000 0.452 147 S N 0.316 116.036 115.700 0.032 0.000 2.558 147 S HA 0.054 4.520 4.470 -0.008 0.000 0.287 147 S C -1.861 172.738 174.600 -0.001 0.000 1.321 147 S CA -0.751 57.458 58.200 0.014 0.000 1.048 147 S CB 0.536 63.746 63.200 0.016 0.000 0.844 147 S HN 0.428 nan 8.310 nan 0.000 0.512 148 P HA -0.113 nan 4.420 nan 0.000 0.217 148 P C 1.551 178.843 177.300 -0.014 0.000 1.148 148 P CA 0.572 63.662 63.100 -0.018 0.000 0.828 148 P CB -0.028 31.662 31.700 -0.017 0.000 0.783 149 L N -0.092 121.128 121.223 -0.006 0.000 2.027 149 L HA -0.092 4.244 4.340 -0.008 0.000 0.206 149 L C 1.995 178.864 176.870 -0.002 0.000 1.074 149 L CA 1.982 56.820 54.840 -0.003 0.000 0.745 149 L CB -1.054 41.007 42.059 0.002 0.000 0.898 149 L HN -0.196 nan 8.230 nan 0.000 0.433 150 K N -0.888 119.514 120.400 0.003 0.000 2.147 150 K HA -0.173 4.143 4.320 -0.008 0.000 0.205 150 K C 2.029 178.624 176.600 -0.009 0.000 1.049 150 K CA 1.612 57.904 56.287 0.008 0.000 0.936 150 K CB -0.104 32.411 32.500 0.025 0.000 0.722 150 K HN 0.550 nan 8.250 nan 0.000 0.446 151 Q N 0.442 120.227 119.800 -0.025 0.000 2.084 151 Q HA -0.218 4.118 4.340 -0.008 0.000 0.202 151 Q C 2.236 178.212 176.000 -0.041 0.000 0.978 151 Q CA 1.323 57.095 55.803 -0.052 0.000 0.844 151 Q CB -0.081 28.621 28.738 -0.061 0.000 0.898 151 Q HN 0.369 nan 8.270 nan 0.000 0.426 152 Q N 0.924 120.708 119.800 -0.026 0.000 2.046 152 Q HA -0.160 4.175 4.340 -0.008 0.000 0.200 152 Q C 2.182 178.174 176.000 -0.012 0.000 0.975 152 Q CA 0.969 56.761 55.803 -0.019 0.000 0.836 152 Q CB 0.131 28.862 28.738 -0.013 0.000 0.896 152 Q HN 0.245 nan 8.270 nan 0.000 0.428 153 R N 0.112 120.608 120.500 -0.006 0.000 2.097 153 R HA -0.190 4.145 4.340 -0.008 0.000 0.236 153 R C 2.391 178.691 176.300 0.000 0.000 1.135 153 R CA 1.892 57.993 56.100 0.001 0.000 0.934 153 R CB -0.642 29.663 30.300 0.008 0.000 0.846 153 R HN 0.378 nan 8.270 nan 0.000 0.431 154 I N 0.177 120.744 120.570 -0.004 0.000 2.118 154 I HA -0.331 3.834 4.170 -0.008 0.000 0.241 154 I C 2.861 178.969 176.117 -0.016 0.000 1.070 154 I CA 1.322 62.618 61.300 -0.007 0.000 1.327 154 I CB -0.350 37.630 38.000 -0.033 0.000 1.034 154 I HN 0.213 nan 8.210 nan 0.000 0.405 155 R N 0.561 121.045 120.500 -0.027 0.000 2.120 155 R HA -0.208 4.128 4.340 -0.008 0.000 0.234 155 R C 2.233 178.530 176.300 -0.006 0.000 1.123 155 R CA 1.541 57.628 56.100 -0.021 0.000 0.975 155 R CB -0.092 30.192 30.300 -0.027 0.000 0.866 155 R HN 0.484 nan 8.270 nan 0.000 0.446 156 Q N -0.019 119.778 119.800 -0.004 0.000 2.046 156 Q HA -0.128 4.207 4.340 -0.008 0.000 0.200 156 Q C 2.025 178.028 176.000 0.006 0.000 0.975 156 Q CA 1.578 57.383 55.803 0.002 0.000 0.836 156 Q CB 0.134 28.874 28.738 0.002 0.000 0.896 156 Q HN 0.238 nan 8.270 nan 0.000 0.428 157 K N -0.236 120.167 120.400 0.006 0.000 2.032 157 K HA -0.150 4.165 4.320 -0.008 0.000 0.209 157 K C 2.063 178.667 176.600 0.006 0.000 1.048 157 K CA 1.488 57.780 56.287 0.009 0.000 0.927 157 K CB -0.187 32.321 32.500 0.013 0.000 0.712 157 K HN 0.049 nan 8.250 nan 0.000 0.441 158 V N 1.718 121.634 119.914 0.002 0.000 2.332 158 V HA -0.265 3.851 4.120 -0.008 0.000 0.248 158 V C 1.920 178.023 176.094 0.016 0.000 1.055 158 V CA 1.877 64.175 62.300 -0.003 0.000 1.038 158 V CB -0.452 31.367 31.823 -0.007 0.000 0.651 158 V HN 0.351 nan 8.190 nan 0.000 0.450 159 E N -0.461 119.751 120.200 0.020 0.000 2.204 159 E HA -0.230 4.115 4.350 -0.008 0.000 0.194 159 E C 2.257 178.872 176.600 0.025 0.000 0.989 159 E CA 1.064 57.481 56.400 0.028 0.000 0.824 159 E CB -0.093 29.619 29.700 0.020 0.000 0.756 159 E HN 0.524 nan 8.360 nan 0.000 0.477 160 K N 0.567 120.978 120.400 0.018 0.000 2.062 160 K HA -0.059 4.256 4.320 -0.008 0.000 0.205 160 K C 2.007 178.618 176.600 0.020 0.000 1.051 160 K CA 0.576 56.873 56.287 0.017 0.000 0.941 160 K CB 0.088 32.596 32.500 0.013 0.000 0.719 160 K HN 0.084 nan 8.250 nan 0.000 0.440 161 L N 1.013 122.246 121.223 0.018 0.000 2.046 161 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 161 L C 1.697 178.589 176.870 0.036 0.000 1.077 161 L CA 1.199 56.050 54.840 0.018 0.000 0.747 161 L CB -0.315 41.744 42.059 0.000 0.000 0.896 161 L HN 0.244 nan 8.230 nan 0.000 0.432 162 D N -0.567 119.866 120.400 0.054 0.000 2.269 162 D HA -0.109 4.526 4.640 -0.008 0.000 0.208 162 D C 2.262 178.595 176.300 0.055 0.000 0.963 162 D CA 0.649 54.700 54.000 0.084 0.000 0.864 162 D CB 0.008 40.886 40.800 0.131 0.000 0.936 162 D HN 0.199 nan 8.370 nan 0.000 0.505 163 R N -0.072 120.452 120.500 0.039 0.000 2.092 163 R HA -0.079 4.256 4.340 -0.008 0.000 0.231 163 R C 1.939 178.254 176.300 0.025 0.000 1.119 163 R CA 0.556 56.673 56.100 0.028 0.000 0.970 163 R CB -0.136 30.177 30.300 0.022 0.000 0.864 163 R HN 0.101 nan 8.270 nan 0.000 0.440 164 L N 0.730 121.969 121.223 0.026 0.000 2.240 164 L HA 0.034 4.369 4.340 -0.008 0.000 0.211 164 L C 0.548 177.433 176.870 0.026 0.000 1.106 164 L CA 1.479 56.333 54.840 0.022 0.000 0.793 164 L CB -0.287 41.784 42.059 0.020 0.000 0.927 164 L HN -0.151 nan 8.230 nan 0.000 0.446 165 K N 0.000 120.421 120.400 0.034 0.000 2.780 165 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 165 K CA 0.000 56.310 56.287 0.039 0.000 0.838 165 K CB 0.000 32.535 32.500 0.058 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543