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 1ist_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQVYFDVEAD GQPIGRVVFK LYNDIVPKTA ENFRALCTGE KGFGYAGSPF DATA SEQUENCE HRVIPDFMLQ GGDFTAGNGT GGKSIYGGKF PDENFKKHHD RPGLLSMANA DATA SEQUENCE GPNTNGSQFF ITTVPCPWLD GKHVVFGEVV DGYDIVKKVE SLGSPSGATK DATA SEQUENCE ARIVVAKSGE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.242 58.200 0.071 0.000 1.107 2 S CB 0.000 63.244 63.200 0.074 0.000 0.593 3 Q N 0.953 120.804 119.800 0.085 0.000 2.322 3 Q HA 0.731 5.073 4.340 0.003 0.000 0.265 3 Q C -0.421 175.669 176.000 0.151 0.000 0.985 3 Q CA -0.914 54.951 55.803 0.103 0.000 0.849 3 Q CB 2.127 30.913 28.738 0.081 0.000 1.274 3 Q HN 0.802 nan 8.270 nan 0.000 0.449 4 V N -0.432 119.598 119.914 0.193 0.000 3.074 4 V HA 0.796 4.917 4.120 0.003 0.000 0.314 4 V C -1.179 175.091 176.094 0.293 0.000 1.117 4 V CA -0.930 61.494 62.300 0.207 0.000 1.014 4 V CB 1.425 33.344 31.823 0.160 0.000 1.057 4 V HN 0.783 nan 8.190 nan 0.000 0.438 5 Y N -0.339 120.057 120.300 0.161 0.000 2.615 5 Y HA 0.910 5.461 4.550 0.002 0.000 0.341 5 Y C -1.926 174.182 175.900 0.347 0.000 1.089 5 Y CA -1.853 56.342 58.100 0.159 0.000 1.049 5 Y CB 1.910 40.423 38.460 0.089 0.000 1.296 5 Y HN 0.517 nan 8.280 nan 0.000 0.470 6 F N 1.557 121.698 119.950 0.318 0.000 2.518 6 F HA 0.375 4.902 4.527 0.001 0.000 0.323 6 F C -0.814 175.154 175.800 0.280 0.000 1.129 6 F CA -1.746 56.396 58.000 0.237 0.000 0.920 6 F CB 1.762 40.953 39.000 0.317 0.000 1.160 6 F HN 0.517 nan 8.300 nan 0.000 0.440 7 D N 3.242 123.894 120.400 0.420 0.000 2.359 7 D HA 0.376 5.018 4.640 0.003 0.000 0.230 7 D C -0.306 176.126 176.300 0.220 0.000 1.118 7 D CA 0.079 54.252 54.000 0.289 0.000 0.844 7 D CB 2.075 43.019 40.800 0.240 0.000 1.059 7 D HN 0.087 nan 8.370 nan 0.000 0.493 8 V N 2.699 122.747 119.914 0.223 0.000 2.532 8 V HA 0.365 4.486 4.120 0.003 0.000 0.295 8 V C 0.386 176.567 176.094 0.145 0.000 1.041 8 V CA -0.654 61.775 62.300 0.215 0.000 0.926 8 V CB 1.937 33.938 31.823 0.297 0.000 0.992 8 V HN 0.375 nan 8.190 nan 0.000 0.457 9 E N 1.758 122.037 120.200 0.132 0.000 2.288 9 E HA 0.759 5.110 4.350 0.003 0.000 0.268 9 E C -0.932 175.725 176.600 0.095 0.000 0.885 9 E CA -0.890 55.566 56.400 0.094 0.000 0.767 9 E CB 2.424 32.167 29.700 0.072 0.000 1.220 9 E HN 0.794 nan 8.360 nan 0.000 0.427 10 A N 2.499 125.361 122.820 0.070 0.000 2.285 10 A HA 0.391 4.713 4.320 0.003 0.000 0.310 10 A C -0.379 177.234 177.584 0.048 0.000 1.266 10 A CA -0.484 51.590 52.037 0.062 0.000 0.832 10 A CB 0.314 19.341 19.000 0.045 0.000 1.163 10 A HN 0.741 nan 8.150 nan 0.000 0.499 11 D N 1.732 122.161 120.400 0.048 0.000 2.811 11 D HA -0.224 4.418 4.640 0.003 0.000 0.231 11 D C 1.222 177.542 176.300 0.034 0.000 1.157 11 D CA 2.793 56.816 54.000 0.038 0.000 0.716 11 D CB -1.082 39.737 40.800 0.031 0.000 1.077 11 D HN 1.851 nan 8.370 nan 0.000 0.428 12 G N -0.832 107.991 108.800 0.038 0.000 2.254 12 G HA2 -0.304 3.657 3.960 0.003 0.000 0.225 12 G HA3 -0.304 3.657 3.960 0.003 0.000 0.225 12 G C 0.147 175.067 174.900 0.034 0.000 1.003 12 G CA 0.348 45.467 45.100 0.033 0.000 0.622 12 G HN 0.558 nan 8.290 nan 0.000 0.507 13 Q N 1.178 120.999 119.800 0.034 0.000 2.243 13 Q HA 0.602 4.944 4.340 0.003 0.000 0.252 13 Q C -2.901 173.123 176.000 0.041 0.000 0.909 13 Q CA -2.195 53.628 55.803 0.033 0.000 0.922 13 Q CB 1.424 30.179 28.738 0.027 0.000 1.215 13 Q HN 0.208 nan 8.270 nan 0.000 0.427 14 P HA 0.008 nan 4.420 nan 0.000 0.266 14 P C -0.261 177.066 177.300 0.045 0.000 1.215 14 P CA 0.323 63.453 63.100 0.049 0.000 0.763 14 P CB 0.527 32.254 31.700 0.044 0.000 0.806 15 I N 1.459 122.062 120.570 0.055 0.000 2.494 15 I HA 0.196 4.367 4.170 0.003 0.000 0.250 15 I C 1.311 177.450 176.117 0.036 0.000 1.112 15 I CA 0.979 62.303 61.300 0.040 0.000 1.438 15 I CB -0.427 37.598 38.000 0.041 0.000 1.111 15 I HN 0.535 nan 8.210 nan 0.000 0.431 16 G N 0.783 109.616 108.800 0.056 0.000 2.350 16 G HA2 0.098 4.059 3.960 0.003 0.000 0.282 16 G HA3 0.098 4.059 3.960 0.003 0.000 0.282 16 G C -1.280 173.671 174.900 0.084 0.000 1.314 16 G CA -0.859 44.271 45.100 0.051 0.000 0.915 16 G HN 0.078 nan 8.290 nan 0.000 0.499 17 R N -0.412 120.124 120.500 0.059 0.000 2.387 17 R HA 0.661 5.003 4.340 0.003 0.000 0.314 17 R C -0.805 175.504 176.300 0.016 0.000 0.958 17 R CA -0.540 55.611 56.100 0.085 0.000 0.846 17 R CB 1.700 32.028 30.300 0.047 0.000 1.147 17 R HN 0.451 nan 8.270 nan 0.000 0.447 18 V N 5.075 124.998 119.914 0.015 0.000 2.435 18 V HA 0.387 4.508 4.120 0.003 0.000 0.290 18 V C -0.300 175.547 176.094 -0.411 0.000 1.030 18 V CA -0.762 61.382 62.300 -0.259 0.000 0.881 18 V CB 1.717 33.331 31.823 -0.348 0.000 0.983 18 V HN 0.468 nan 8.190 nan 0.000 0.445 19 V N 5.293 124.927 119.914 -0.466 0.000 2.459 19 V HA 0.567 4.689 4.120 0.003 0.000 0.295 19 V C -0.654 175.139 176.094 -0.501 0.000 1.029 19 V CA -0.474 61.642 62.300 -0.305 0.000 0.874 19 V CB 1.482 33.241 31.823 -0.107 0.000 0.985 19 V HN 0.674 nan 8.190 nan 0.000 0.438 20 F N 2.826 122.716 119.950 -0.100 0.000 2.480 20 F HA 0.569 5.099 4.527 0.004 0.000 0.329 20 F C 0.222 175.936 175.800 -0.143 0.000 1.091 20 F CA -0.732 57.159 58.000 -0.181 0.000 0.972 20 F CB 1.771 40.591 39.000 -0.300 0.000 1.150 20 F HN 0.289 nan 8.300 nan 0.000 0.467 21 K N 4.158 124.565 120.400 0.012 0.000 2.213 21 K HA 0.603 4.924 4.320 0.003 0.000 0.270 21 K C -1.493 174.986 176.600 -0.201 0.000 1.002 21 K CA -0.393 55.870 56.287 -0.041 0.000 0.868 21 K CB 0.851 33.341 32.500 -0.016 0.000 1.093 21 K HN 0.713 nan 8.250 nan 0.000 0.454 22 L N 4.378 125.535 121.223 -0.109 0.000 2.322 22 L HA 0.318 4.659 4.340 0.003 0.000 0.279 22 L C -0.567 176.312 176.870 0.015 0.000 1.036 22 L CA -1.162 53.583 54.840 -0.158 0.000 0.807 22 L CB 0.907 42.980 42.059 0.024 0.000 1.226 22 L HN 0.594 nan 8.230 nan 0.000 0.433 23 Y N 2.101 122.414 120.300 0.022 0.000 2.724 23 Y HA 0.092 4.643 4.550 0.003 0.000 0.354 23 Y C 1.116 177.042 175.900 0.043 0.000 1.270 23 Y CA -0.734 57.379 58.100 0.021 0.000 1.902 23 Y CB -1.158 37.303 38.460 0.001 0.000 1.981 23 Y HN 0.538 nan 8.280 nan 0.000 0.428 24 N N 0.970 119.779 118.700 0.181 0.000 2.244 24 N HA -0.153 4.588 4.740 0.003 0.000 0.183 24 N C 1.162 176.723 175.510 0.085 0.000 1.016 24 N CA 1.517 54.637 53.050 0.116 0.000 0.866 24 N CB -0.042 38.498 38.487 0.090 0.000 0.980 24 N HN 0.530 nan 8.380 nan 0.000 0.430 25 D N -0.669 119.778 120.400 0.078 0.000 2.347 25 D HA -0.006 4.635 4.640 0.003 0.000 0.215 25 D C 1.393 177.711 176.300 0.031 0.000 0.976 25 D CA 0.523 54.548 54.000 0.042 0.000 0.884 25 D CB -0.112 40.704 40.800 0.027 0.000 0.915 25 D HN 0.347 nan 8.370 nan 0.000 0.526 26 I N -0.181 120.417 120.570 0.047 0.000 3.300 26 I HA 0.003 4.175 4.170 0.003 0.000 0.279 26 I C 0.365 176.505 176.117 0.038 0.000 1.172 26 I CA 0.228 61.541 61.300 0.022 0.000 1.431 26 I CB 0.751 38.742 38.000 -0.014 0.000 1.240 26 I HN -0.088 nan 8.210 nan 0.000 0.453 27 V N -1.370 118.594 119.914 0.083 0.000 2.361 27 V HA 0.347 4.469 4.120 0.003 0.000 0.252 27 V C -1.927 174.218 176.094 0.084 0.000 0.986 27 V CA -1.263 61.083 62.300 0.077 0.000 1.033 27 V CB -0.062 31.827 31.823 0.110 0.000 1.282 27 V HN -0.019 nan 8.190 nan 0.000 0.514 28 P HA -0.155 nan 4.420 nan 0.000 0.215 28 P C 1.347 178.674 177.300 0.045 0.000 1.153 28 P CA 1.619 64.750 63.100 0.051 0.000 0.853 28 P CB 0.486 32.203 31.700 0.029 0.000 0.788 29 K N -0.628 119.782 120.400 0.016 0.000 2.097 29 K HA -0.044 4.277 4.320 0.003 0.000 0.205 29 K C 2.225 178.862 176.600 0.061 0.000 1.050 29 K CA 1.742 58.024 56.287 -0.008 0.000 0.938 29 K CB -0.713 31.692 32.500 -0.159 0.000 0.718 29 K HN 0.165 nan 8.250 nan 0.000 0.442 30 T N 0.918 115.537 114.554 0.108 0.000 2.851 30 T HA -0.042 4.309 4.350 0.003 0.000 0.262 30 T C 2.061 176.738 174.700 -0.039 0.000 1.043 30 T CA 1.116 63.286 62.100 0.117 0.000 1.140 30 T CB -0.164 68.745 68.868 0.069 0.000 0.872 30 T HN 0.280 nan 8.240 nan 0.000 0.446 31 A N 1.617 124.472 122.820 0.059 0.000 1.933 31 A HA -0.107 4.214 4.320 0.003 0.000 0.218 31 A C 2.232 179.890 177.584 0.123 0.000 1.175 31 A CA 1.806 53.925 52.037 0.137 0.000 0.628 31 A CB -0.547 18.547 19.000 0.158 0.000 0.814 31 A HN 0.407 nan 8.150 nan 0.000 0.444 32 E N 0.728 120.975 120.200 0.079 0.000 2.077 32 E HA -0.204 4.147 4.350 0.003 0.000 0.193 32 E C 1.798 178.388 176.600 -0.016 0.000 0.989 32 E CA 1.653 58.080 56.400 0.044 0.000 0.800 32 E CB -0.471 29.263 29.700 0.058 0.000 0.746 32 E HN 0.647 nan 8.360 nan 0.000 0.452 33 N N -0.845 117.829 118.700 -0.043 0.000 2.069 33 N HA -0.184 4.558 4.740 0.003 0.000 0.191 33 N C 1.685 177.196 175.510 0.002 0.000 1.031 33 N CA 1.646 54.605 53.050 -0.153 0.000 0.852 33 N CB -0.535 37.875 38.487 -0.128 0.000 1.018 33 N HN 0.257 nan 8.380 nan 0.000 0.423 34 F N 1.130 121.052 119.950 -0.046 0.000 2.146 34 F HA 0.045 4.573 4.527 0.001 0.000 0.298 34 F C 2.598 178.441 175.800 0.071 0.000 1.096 34 F CA 1.046 59.105 58.000 0.098 0.000 1.275 34 F CB -0.261 38.825 39.000 0.144 0.000 1.008 34 F HN 0.004 nan 8.300 nan 0.000 0.480 35 R N 0.545 121.157 120.500 0.187 0.000 2.080 35 R HA -0.195 4.147 4.340 0.003 0.000 0.236 35 R C 2.337 178.585 176.300 -0.088 0.000 1.137 35 R CA 1.560 57.695 56.100 0.058 0.000 0.943 35 R CB -0.837 29.505 30.300 0.070 0.000 0.846 35 R HN 0.360 nan 8.270 nan 0.000 0.431 36 A N 1.054 123.797 122.820 -0.129 0.000 1.978 36 A HA -0.124 4.198 4.320 0.003 0.000 0.220 36 A C 2.236 179.618 177.584 -0.337 0.000 1.170 36 A CA 1.193 53.097 52.037 -0.222 0.000 0.636 36 A CB -0.446 18.405 19.000 -0.249 0.000 0.810 36 A HN 0.372 nan 8.150 nan 0.000 0.448 37 L N -1.237 119.752 121.223 -0.390 0.000 2.217 37 L HA -0.172 4.169 4.340 0.003 0.000 0.211 37 L C 2.555 179.076 176.870 -0.581 0.000 1.107 37 L CA 0.672 55.134 54.840 -0.630 0.000 0.783 37 L CB -0.542 40.992 42.059 -0.874 0.000 0.919 37 L HN 0.480 nan 8.230 nan 0.000 0.442 38 C N -0.329 118.771 119.300 -0.333 0.000 2.453 38 C HA -0.148 4.313 4.460 0.003 0.000 0.277 38 C C 3.081 177.951 174.990 -0.200 0.000 1.262 38 C CA 1.591 60.513 59.018 -0.161 0.000 1.718 38 C CB -0.872 26.785 27.740 -0.137 0.000 2.031 38 C HN 0.653 nan 8.230 nan 0.000 0.480 39 T N -2.090 112.340 114.554 -0.207 0.000 2.951 39 T HA 0.182 4.533 4.350 0.003 0.000 0.268 39 T C 1.612 176.183 174.700 -0.215 0.000 1.073 39 T CA 1.641 63.632 62.100 -0.181 0.000 1.134 39 T CB -0.450 68.330 68.868 -0.147 0.000 0.884 39 T HN 1.036 nan 8.240 nan 0.000 0.479 40 G N 2.136 110.754 108.800 -0.303 0.000 2.148 40 G HA2 -0.345 3.617 3.960 0.003 0.000 0.254 40 G HA3 -0.345 3.617 3.960 0.003 0.000 0.254 40 G C 0.655 175.351 174.900 -0.339 0.000 0.981 40 G CA 0.664 45.556 45.100 -0.347 0.000 0.670 40 G HN 0.814 nan 8.290 nan 0.000 0.528 41 E N 0.088 120.102 120.200 -0.310 0.000 2.338 41 E HA -0.028 4.324 4.350 0.003 0.000 0.197 41 E C 1.773 178.186 176.600 -0.311 0.000 1.007 41 E CA 0.904 57.150 56.400 -0.257 0.000 0.849 41 E CB -0.171 29.412 29.700 -0.196 0.000 0.774 41 E HN 0.464 nan 8.360 nan 0.000 0.506 42 K N 0.112 120.218 120.400 -0.491 0.000 2.444 42 K HA 0.090 4.411 4.320 0.003 0.000 0.193 42 K C 0.900 177.133 176.600 -0.612 0.000 1.024 42 K CA 0.565 56.504 56.287 -0.580 0.000 1.077 42 K CB 0.747 32.759 32.500 -0.813 0.000 0.833 42 K HN 0.407 nan 8.250 nan 0.000 0.517 43 G N 1.591 110.103 108.800 -0.479 0.000 2.213 43 G HA2 -0.240 3.721 3.960 0.003 0.000 0.226 43 G HA3 -0.240 3.721 3.960 0.003 0.000 0.226 43 G C 0.019 174.834 174.900 -0.141 0.000 0.992 43 G CA 0.061 45.023 45.100 -0.229 0.000 0.632 43 G HN 0.338 nan 8.290 nan 0.000 0.511 44 F N -1.359 118.444 119.950 -0.245 0.000 2.664 44 F HA 0.910 5.438 4.527 0.002 0.000 0.317 44 F C 0.466 175.871 175.800 -0.658 0.000 1.108 44 F CA -0.624 57.145 58.000 -0.385 0.000 0.957 44 F CB 1.275 40.103 39.000 -0.285 0.000 1.365 44 F HN 1.004 nan 8.300 nan 0.000 0.475 45 G N -0.211 108.097 108.800 -0.820 0.000 2.325 45 G HA2 0.207 4.168 3.960 0.003 0.000 0.295 45 G HA3 0.207 4.168 3.960 0.003 0.000 0.295 45 G C -1.438 172.944 174.900 -0.864 0.000 1.274 45 G CA -0.665 43.845 45.100 -0.983 0.000 0.857 45 G HN 0.596 nan 8.290 nan 0.000 0.499 46 Y N 0.775 120.842 120.300 -0.388 0.000 2.457 46 Y HA 0.468 5.020 4.550 0.003 0.000 0.292 46 Y C 2.340 178.097 175.900 -0.239 0.000 1.125 46 Y CA 0.265 58.223 58.100 -0.237 0.000 1.254 46 Y CB -0.514 37.781 38.460 -0.276 0.000 1.012 46 Y HN 0.665 nan 8.280 nan 0.000 0.555 47 A N 0.490 123.256 122.820 -0.090 0.000 2.566 47 A HA 0.359 4.681 4.320 0.003 0.000 0.245 47 A C 1.695 179.248 177.584 -0.053 0.000 1.056 47 A CA 1.074 53.059 52.037 -0.086 0.000 0.757 47 A CB -0.933 18.017 19.000 -0.084 0.000 0.979 47 A HN 0.958 nan 8.150 nan 0.000 0.508 48 G N 1.523 110.297 108.800 -0.044 0.000 2.175 48 G HA2 -0.158 3.803 3.960 0.003 0.000 0.244 48 G HA3 -0.158 3.803 3.960 0.003 0.000 0.244 48 G C 0.496 175.393 174.900 -0.005 0.000 0.982 48 G CA 0.817 45.907 45.100 -0.015 0.000 0.641 48 G HN 2.178 nan 8.290 nan 0.000 0.527 49 S N 0.855 116.545 115.700 -0.017 0.000 2.617 49 S HA 0.849 5.320 4.470 0.003 0.000 0.283 49 S C -2.114 172.424 174.600 -0.102 0.000 1.189 49 S CA -0.999 57.200 58.200 -0.001 0.000 1.036 49 S CB 3.246 66.517 63.200 0.119 0.000 1.014 49 S HN 0.373 nan 8.310 nan 0.000 0.522 50 P HA 0.416 nan 4.420 nan 0.000 0.283 50 P C -1.296 175.900 177.300 -0.173 0.000 1.271 50 P CA -0.897 62.160 63.100 -0.071 0.000 0.841 50 P CB 0.514 32.237 31.700 0.038 0.000 1.122 51 F N 1.738 121.719 119.950 0.052 0.000 2.423 51 F HA 0.140 4.669 4.527 0.003 0.000 0.356 51 F C 2.142 177.934 175.800 -0.013 0.000 1.170 51 F CA -0.104 57.896 58.000 0.000 0.000 1.163 51 F CB 0.100 39.104 39.000 0.007 0.000 1.318 51 F HN 0.403 nan 8.300 nan 0.000 0.569 52 H N 1.961 121.074 119.070 0.071 0.000 2.548 52 H HA 0.135 4.693 4.556 0.003 0.000 0.268 52 H C 0.396 175.752 175.328 0.047 0.000 0.975 52 H CA 0.138 56.213 56.048 0.045 0.000 1.195 52 H CB 0.254 30.016 29.762 -0.000 0.000 1.397 52 H HN 0.478 nan 8.280 nan 0.000 0.572 53 R N 0.983 121.205 120.500 -0.463 0.000 2.500 53 R HA 0.452 4.794 4.340 0.003 0.000 0.299 53 R C -2.103 174.091 176.300 -0.176 0.000 1.038 53 R CA -0.450 55.469 56.100 -0.302 0.000 0.903 53 R CB 1.681 31.733 30.300 -0.412 0.000 1.177 53 R HN -0.004 nan 8.270 nan 0.000 0.455 54 V N 6.908 126.768 119.914 -0.091 0.000 2.407 54 V HA 0.448 4.569 4.120 0.003 0.000 0.291 54 V C -0.117 175.950 176.094 -0.044 0.000 1.018 54 V CA -0.588 61.665 62.300 -0.078 0.000 0.842 54 V CB 1.721 33.504 31.823 -0.068 0.000 0.996 54 V HN 0.681 nan 8.190 nan 0.000 0.426 55 I N 7.464 128.011 120.570 -0.039 0.000 2.405 55 I HA 0.337 4.508 4.170 0.003 0.000 0.280 55 I C -2.246 173.925 176.117 0.091 0.000 1.027 55 I CA -2.029 59.306 61.300 0.057 0.000 1.161 55 I CB 2.149 40.258 38.000 0.182 0.000 1.300 55 I HN 0.364 nan 8.210 nan 0.000 0.463 56 P HA -0.086 nan 4.420 nan 0.000 0.263 56 P C -0.189 177.181 177.300 0.117 0.000 1.175 56 P CA 0.487 63.627 63.100 0.067 0.000 0.761 56 P CB 0.419 32.144 31.700 0.040 0.000 0.794 57 D N 0.184 120.657 120.400 0.121 0.000 2.772 57 D HA -0.226 4.416 4.640 0.003 0.000 0.233 57 D C 0.014 176.479 176.300 0.275 0.000 1.143 57 D CA 1.006 55.102 54.000 0.160 0.000 0.700 57 D CB -1.010 39.858 40.800 0.114 0.000 1.076 57 D HN 0.401 nan 8.370 nan 0.000 0.430 58 F N -0.641 119.352 119.950 0.071 0.000 1.855 58 F HA 0.381 4.910 4.527 0.002 0.000 0.229 58 F C -0.728 175.117 175.800 0.075 0.000 1.260 58 F CA 0.839 58.888 58.000 0.080 0.000 1.277 58 F CB -0.002 39.028 39.000 0.050 0.000 1.975 58 F HN -0.060 nan 8.300 nan 0.000 0.155 59 M N 0.937 120.415 119.600 -0.203 0.000 2.833 59 M HA 0.590 5.071 4.480 0.003 0.000 0.270 59 M C -2.280 173.910 176.300 -0.183 0.000 1.209 59 M CA -0.733 54.421 55.300 -0.243 0.000 0.826 59 M CB 2.187 34.496 32.600 -0.484 0.000 1.657 59 M HN -0.048 nan 8.290 nan 0.000 0.492 60 L N 1.792 122.984 121.223 -0.051 0.000 2.282 60 L HA 0.661 5.002 4.340 0.003 0.000 0.288 60 L C -0.490 176.438 176.870 0.098 0.000 1.033 60 L CA 0.231 55.054 54.840 -0.027 0.000 0.807 60 L CB 1.492 43.499 42.059 -0.087 0.000 1.209 60 L HN 0.796 nan 8.230 nan 0.000 0.423 61 Q N 1.459 121.273 119.800 0.023 0.000 2.353 61 Q HA 0.775 5.117 4.340 0.003 0.000 0.268 61 Q C -0.653 175.260 176.000 -0.145 0.000 1.045 61 Q CA -0.455 55.308 55.803 -0.067 0.000 0.811 61 Q CB 2.286 30.910 28.738 -0.191 0.000 1.305 61 Q HN 0.817 nan 8.270 nan 0.000 0.447 62 G N 0.022 108.487 108.800 -0.558 0.000 2.846 62 G HA2 0.578 4.539 3.960 0.003 0.000 0.299 62 G HA3 0.578 4.539 3.960 0.003 0.000 0.299 62 G C 0.167 174.629 174.900 -0.730 0.000 1.242 62 G CA -0.120 44.616 45.100 -0.607 0.000 0.800 62 G HN 1.146 nan 8.290 nan 0.000 0.538 63 G N -0.662 107.934 108.800 -0.341 0.000 2.175 63 G HA2 -0.200 3.762 3.960 0.003 0.000 0.244 63 G HA3 -0.200 3.762 3.960 0.003 0.000 0.244 63 G C 0.146 175.191 174.900 0.242 0.000 0.982 63 G CA 0.787 46.007 45.100 0.200 0.000 0.641 63 G HN 1.005 nan 8.290 nan 0.000 0.527 64 D N 0.847 121.252 120.400 0.008 0.000 2.453 64 D HA 0.444 5.085 4.640 0.003 0.000 0.223 64 D C 1.327 177.567 176.300 -0.100 0.000 1.183 64 D CA -0.992 52.916 54.000 -0.153 0.000 0.933 64 D CB -0.673 39.954 40.800 -0.288 0.000 1.038 64 D HN 0.349 nan 8.370 nan 0.000 0.513 65 F N 1.289 121.257 119.950 0.029 0.000 2.732 65 F HA 0.191 4.720 4.527 0.002 0.000 0.303 65 F C 1.570 177.352 175.800 -0.029 0.000 1.110 65 F CA 0.172 58.178 58.000 0.011 0.000 1.355 65 F CB -0.538 38.489 39.000 0.046 0.000 1.081 65 F HN 0.181 nan 8.300 nan 0.000 0.565 66 T N -3.032 111.360 114.554 -0.270 0.000 3.046 66 T HA 0.477 4.828 4.350 0.003 0.000 0.242 66 T C 1.647 176.283 174.700 -0.107 0.000 1.018 66 T CA 0.654 62.655 62.100 -0.165 0.000 1.131 66 T CB -0.255 68.443 68.868 -0.283 0.000 0.904 66 T HN 0.218 nan 8.240 nan 0.000 0.459 67 A N 0.292 123.027 122.820 -0.142 0.000 2.358 67 A HA 0.694 5.016 4.320 0.003 0.000 0.223 67 A C 1.932 179.449 177.584 -0.111 0.000 1.218 67 A CA 0.626 52.597 52.037 -0.111 0.000 0.942 67 A CB -0.426 18.500 19.000 -0.123 0.000 1.005 67 A HN 1.338 nan 8.150 nan 0.000 0.514 68 G N 1.149 109.867 108.800 -0.137 0.000 2.187 68 G HA2 -0.351 3.611 3.960 0.003 0.000 0.261 68 G HA3 -0.351 3.611 3.960 0.003 0.000 0.261 68 G C 0.200 174.982 174.900 -0.195 0.000 1.000 68 G CA 1.066 46.090 45.100 -0.127 0.000 0.718 68 G HN 1.171 nan 8.290 nan 0.000 0.519 69 N N -1.547 116.977 118.700 -0.294 0.000 2.184 69 N HA 0.441 5.183 4.740 0.003 0.000 0.234 69 N C 1.370 176.642 175.510 -0.397 0.000 1.282 69 N CA 0.687 53.578 53.050 -0.266 0.000 0.877 69 N CB 0.190 38.617 38.487 -0.100 0.000 1.184 69 N HN 1.435 nan 8.380 nan 0.000 0.510 70 G N -0.171 108.206 108.800 -0.704 0.000 2.175 70 G HA2 -0.334 3.627 3.960 0.003 0.000 0.244 70 G HA3 -0.334 3.627 3.960 0.003 0.000 0.244 70 G C 0.880 175.686 174.900 -0.156 0.000 0.982 70 G CA 0.782 45.656 45.100 -0.377 0.000 0.641 70 G HN 0.717 nan 8.290 nan 0.000 0.527 71 T N -2.360 112.096 114.554 -0.163 0.000 3.014 71 T HA 0.560 4.911 4.350 0.003 0.000 0.250 71 T C 1.519 176.145 174.700 -0.122 0.000 1.060 71 T CA 1.254 63.292 62.100 -0.103 0.000 1.040 71 T CB 0.824 69.643 68.868 -0.082 0.000 0.971 71 T HN 1.308 nan 8.240 nan 0.000 0.497 72 G N 0.124 108.819 108.800 -0.175 0.000 3.099 72 G HA2 0.631 4.593 3.960 0.003 0.000 0.151 72 G HA3 0.631 4.593 3.960 0.003 0.000 0.151 72 G C 0.370 175.105 174.900 -0.275 0.000 1.265 72 G CA -0.366 44.608 45.100 -0.211 0.000 0.981 72 G HN 1.166 nan 8.290 nan 0.000 0.601 73 G N -1.207 107.312 108.800 -0.468 0.000 2.746 73 G HA2 0.407 4.369 3.960 0.003 0.000 0.685 73 G HA3 0.407 4.369 3.960 0.003 0.000 0.685 73 G C -0.536 174.069 174.900 -0.492 0.000 1.350 73 G CA 0.220 44.873 45.100 -0.745 0.000 0.837 73 G HN 1.487 nan 8.290 nan 0.000 0.564 74 K N -1.547 118.609 120.400 -0.407 0.000 2.568 74 K HA 0.771 5.092 4.320 0.003 0.000 0.273 74 K C 0.219 176.907 176.600 0.148 0.000 0.951 74 K CA -0.278 55.956 56.287 -0.088 0.000 0.854 74 K CB 1.336 33.731 32.500 -0.175 0.000 1.424 74 K HN 1.618 nan 8.250 nan 0.000 0.427 75 S N 0.842 116.646 115.700 0.173 0.000 2.641 75 S HA 0.243 4.714 4.470 0.003 0.000 0.261 75 S C 1.285 175.910 174.600 0.041 0.000 1.257 75 S CA -0.513 57.793 58.200 0.177 0.000 0.983 75 S CB 0.007 63.404 63.200 0.327 0.000 0.990 75 S HN 0.818 nan 8.310 nan 0.000 0.572 76 I N -2.490 117.899 120.570 -0.302 0.000 3.684 76 I HA 0.265 4.437 4.170 0.003 0.000 0.304 76 I C 0.111 176.005 176.117 -0.372 0.000 1.278 76 I CA 0.062 61.181 61.300 -0.301 0.000 1.272 76 I CB -0.448 37.257 38.000 -0.491 0.000 1.029 76 I HN 0.478 nan 8.210 nan 0.000 0.458 77 Y N 2.128 122.424 120.300 -0.006 0.000 2.524 77 Y HA 0.482 5.034 4.550 0.003 0.000 0.266 77 Y C 1.882 177.797 175.900 0.026 0.000 1.180 77 Y CA -0.618 57.460 58.100 -0.037 0.000 1.244 77 Y CB -0.040 38.340 38.460 -0.134 0.000 1.125 77 Y HN 0.384 nan 8.280 nan 0.000 0.524 78 G N -0.427 108.452 108.800 0.131 0.000 2.148 78 G HA2 -0.014 3.947 3.960 0.003 0.000 0.254 78 G HA3 -0.014 3.947 3.960 0.003 0.000 0.254 78 G C 0.485 175.440 174.900 0.092 0.000 0.981 78 G CA 0.201 45.358 45.100 0.096 0.000 0.670 78 G HN 0.948 nan 8.290 nan 0.000 0.528 79 G N -1.473 107.406 108.800 0.132 0.000 2.328 79 G HA2 0.507 4.468 3.960 0.003 0.000 0.295 79 G HA3 0.507 4.468 3.960 0.003 0.000 0.295 79 G C -0.640 174.377 174.900 0.195 0.000 1.413 79 G CA -0.384 44.787 45.100 0.119 0.000 0.817 79 G HN 0.455 nan 8.290 nan 0.000 0.546 80 K N -0.055 120.433 120.400 0.146 0.000 2.489 80 K HA 0.350 4.672 4.320 0.003 0.000 0.278 80 K C -0.244 176.497 176.600 0.235 0.000 1.000 80 K CA 0.419 56.801 56.287 0.158 0.000 1.012 80 K CB 0.287 32.819 32.500 0.054 0.000 0.903 80 K HN 0.451 nan 8.250 nan 0.000 0.485 81 F N 2.012 122.020 119.950 0.097 0.000 2.575 81 F HA 0.611 5.139 4.527 0.002 0.000 0.330 81 F C -2.577 173.237 175.800 0.023 0.000 1.056 81 F CA -3.490 54.551 58.000 0.069 0.000 0.964 81 F CB 0.446 39.523 39.000 0.128 0.000 1.258 81 F HN 0.342 nan 8.300 nan 0.000 0.484 82 P HA 0.023 nan 4.420 nan 0.000 0.272 82 P C -0.875 176.381 177.300 -0.073 0.000 1.223 82 P CA -0.125 62.981 63.100 0.009 0.000 0.784 82 P CB 0.638 32.360 31.700 0.037 0.000 0.923 83 D N 1.718 122.047 120.400 -0.118 0.000 2.434 83 D HA -0.051 4.591 4.640 0.003 0.000 0.252 83 D C 1.215 177.381 176.300 -0.222 0.000 1.185 83 D CA 0.453 54.319 54.000 -0.223 0.000 0.886 83 D CB 0.853 41.521 40.800 -0.220 0.000 1.148 83 D HN 0.521 nan 8.370 nan 0.000 0.483 84 E N 2.656 122.736 120.200 -0.199 0.000 2.016 84 E HA -0.187 4.164 4.350 0.003 0.000 0.190 84 E C 0.126 176.594 176.600 -0.221 0.000 0.985 84 E CA 0.915 57.234 56.400 -0.135 0.000 0.802 84 E CB 0.341 30.014 29.700 -0.044 0.000 0.762 84 E HN 0.649 nan 8.360 nan 0.000 0.448 85 N N -2.862 115.613 118.700 -0.376 0.000 3.227 85 N HA 0.116 4.858 4.740 0.003 0.000 0.241 85 N C -1.416 173.754 175.510 -0.567 0.000 1.480 85 N CA -0.666 52.158 53.050 -0.375 0.000 0.886 85 N CB 0.069 38.482 38.487 -0.123 0.000 1.406 85 N HN -0.037 nan 8.380 nan 0.000 0.514 86 F N -0.568 119.377 119.950 -0.008 0.000 2.881 86 F HA 0.510 5.039 4.527 0.002 0.000 0.343 86 F C 1.384 177.098 175.800 -0.145 0.000 1.233 86 F CA -0.648 57.324 58.000 -0.047 0.000 1.262 86 F CB 0.646 39.637 39.000 -0.015 0.000 0.980 86 F HN 0.462 nan 8.300 nan 0.000 0.506 87 K N 0.314 120.716 120.400 0.004 0.000 2.063 87 K HA -0.080 4.242 4.320 0.003 0.000 0.208 87 K C 0.878 177.364 176.600 -0.189 0.000 1.048 87 K CA 1.124 57.378 56.287 -0.054 0.000 0.928 87 K CB 0.114 32.596 32.500 -0.030 0.000 0.713 87 K HN -0.055 nan 8.250 nan 0.000 0.442 88 K N 1.039 121.334 120.400 -0.175 0.000 2.174 88 K HA 0.161 4.483 4.320 0.003 0.000 0.275 88 K C -0.548 175.850 176.600 -0.336 0.000 1.015 88 K CA -0.086 56.086 56.287 -0.193 0.000 0.933 88 K CB 1.179 33.629 32.500 -0.084 0.000 1.025 88 K HN 0.162 nan 8.250 nan 0.000 0.463 89 H N -0.191 118.884 119.070 0.008 0.000 2.595 89 H HA 0.251 4.808 4.556 0.002 0.000 0.346 89 H C -0.391 174.911 175.328 -0.043 0.000 1.181 89 H CA -0.603 55.472 56.048 0.044 0.000 1.242 89 H CB 0.710 30.510 29.762 0.062 0.000 1.652 89 H HN 0.457 nan 8.280 nan 0.000 0.548 90 H N 0.668 119.807 119.070 0.115 0.000 2.768 90 H HA 0.069 4.627 4.556 0.002 0.000 0.228 90 H C -0.102 175.226 175.328 0.001 0.000 1.812 90 H CA -0.341 55.730 56.048 0.037 0.000 1.273 90 H CB -0.512 29.240 29.762 -0.017 0.000 1.631 90 H HN 0.572 nan 8.280 nan 0.000 0.526 91 D N -0.199 120.262 120.400 0.101 0.000 2.349 91 D HA 0.012 4.653 4.640 0.003 0.000 0.214 91 D C 0.510 176.828 176.300 0.030 0.000 1.063 91 D CA -0.345 53.689 54.000 0.057 0.000 0.847 91 D CB 0.477 41.308 40.800 0.053 0.000 0.933 91 D HN 0.513 nan 8.370 nan 0.000 0.513 92 R N -1.725 118.791 120.500 0.028 0.000 2.739 92 R HA 0.658 4.999 4.340 0.003 0.000 0.271 92 R C -3.271 173.038 176.300 0.014 0.000 1.010 92 R CA -1.920 54.184 56.100 0.007 0.000 0.897 92 R CB 0.306 30.595 30.300 -0.019 0.000 1.236 92 R HN -0.293 nan 8.270 nan 0.000 0.466 93 P HA 0.113 nan 4.420 nan 0.000 0.269 93 P C 0.254 177.527 177.300 -0.046 0.000 1.217 93 P CA 0.987 64.102 63.100 0.025 0.000 0.783 93 P CB 0.608 32.321 31.700 0.021 0.000 0.898 94 G N 0.055 108.921 108.800 0.111 0.000 2.142 94 G HA2 -0.188 3.773 3.960 0.003 0.000 0.225 94 G HA3 -0.188 3.773 3.960 0.003 0.000 0.225 94 G C -0.395 174.529 174.900 0.040 0.000 1.015 94 G CA -0.416 44.758 45.100 0.123 0.000 0.716 94 G HN 0.395 nan 8.290 nan 0.000 0.508 95 L N -0.368 120.860 121.223 0.008 0.000 2.330 95 L HA 0.698 5.040 4.340 0.003 0.000 0.271 95 L C 0.675 177.397 176.870 -0.247 0.000 1.013 95 L CA -1.200 53.563 54.840 -0.128 0.000 0.816 95 L CB 1.820 43.802 42.059 -0.129 0.000 1.287 95 L HN 0.015 nan 8.230 nan 0.000 0.435 96 L N 1.714 122.617 121.223 -0.534 0.000 2.276 96 L HA 0.466 4.807 4.340 0.003 0.000 0.286 96 L C 0.018 176.310 176.870 -0.963 0.000 1.061 96 L CA 0.125 54.414 54.840 -0.918 0.000 0.807 96 L CB 1.563 42.597 42.059 -1.709 0.000 1.177 96 L HN 0.593 nan 8.230 nan 0.000 0.429 97 S N 4.269 119.504 115.700 -0.775 0.000 2.549 97 S HA 0.595 5.066 4.470 0.003 0.000 0.280 97 S C -0.531 174.004 174.600 -0.108 0.000 1.109 97 S CA -0.909 57.020 58.200 -0.451 0.000 0.905 97 S CB 1.459 64.261 63.200 -0.663 0.000 1.081 97 S HN 0.401 nan 8.310 nan 0.000 0.477 98 M N 3.602 123.390 119.600 0.313 0.000 2.188 98 M HA 0.347 4.829 4.480 0.003 0.000 0.354 98 M C 0.673 177.279 176.300 0.510 0.000 1.342 98 M CA -0.208 55.307 55.300 0.358 0.000 1.117 98 M CB 0.224 32.937 32.600 0.188 0.000 1.670 98 M HN 0.831 nan 8.290 nan 0.000 0.466 99 A N 4.959 128.085 122.820 0.511 0.000 2.386 99 A HA 0.532 4.854 4.320 0.003 0.000 0.248 99 A C 0.247 178.048 177.584 0.362 0.000 1.082 99 A CA -0.202 52.159 52.037 0.539 0.000 0.789 99 A CB 0.102 19.325 19.000 0.371 0.000 1.025 99 A HN 0.991 nan 8.150 nan 0.000 0.490 100 N N -2.057 116.836 118.700 0.321 0.000 3.261 100 N HA 0.541 5.283 4.740 0.003 0.000 0.248 100 N C -0.819 174.763 175.510 0.120 0.000 1.498 100 N CA -0.078 53.059 53.050 0.144 0.000 0.884 100 N CB 1.014 39.531 38.487 0.051 0.000 1.428 100 N HN 0.779 nan 8.380 nan 0.000 0.517 101 A N -0.747 122.108 122.820 0.059 0.000 2.749 101 A HA 0.807 5.128 4.320 0.003 0.000 0.299 101 A C 0.799 178.402 177.584 0.033 0.000 1.105 101 A CA 0.271 52.340 52.037 0.053 0.000 0.987 101 A CB -1.325 17.696 19.000 0.036 0.000 1.180 101 A HN 1.783 nan 8.150 nan 0.000 0.528 102 G N 0.028 108.840 108.800 0.020 0.000 2.483 102 G HA2 0.044 4.005 3.960 0.003 0.000 0.521 102 G HA3 0.044 4.005 3.960 0.003 0.000 0.521 102 G C -3.224 171.675 174.900 -0.001 0.000 1.278 102 G CA -0.707 44.396 45.100 0.005 0.000 0.965 102 G HN 0.199 nan 8.290 nan 0.000 0.504 103 P HA 0.155 nan 4.420 nan 0.000 0.260 103 P C 0.284 177.594 177.300 0.017 0.000 1.172 103 P CA 0.869 63.989 63.100 0.034 0.000 0.760 103 P CB 0.060 31.785 31.700 0.042 0.000 0.773 104 N N 0.262 118.965 118.700 0.005 0.000 2.754 104 N HA -0.134 4.608 4.740 0.003 0.000 0.248 104 N C -0.258 175.219 175.510 -0.056 0.000 1.093 104 N CA 1.540 54.571 53.050 -0.033 0.000 0.699 104 N CB -1.940 36.547 38.487 0.001 0.000 1.016 104 N HN 0.581 nan 8.380 nan 0.000 0.552 105 T N -3.264 111.246 114.554 -0.074 0.000 3.374 105 T HA 0.195 4.547 4.350 0.003 0.000 0.267 105 T C 0.091 174.723 174.700 -0.114 0.000 0.996 105 T CA -0.675 61.390 62.100 -0.059 0.000 0.977 105 T CB 0.275 69.134 68.868 -0.015 0.000 1.149 105 T HN 0.019 nan 8.240 nan 0.000 0.517 106 N N 1.354 119.876 118.700 -0.297 0.000 2.470 106 N HA 0.393 5.135 4.740 0.003 0.000 0.268 106 N C 0.760 176.143 175.510 -0.212 0.000 1.136 106 N CA 0.150 52.937 53.050 -0.439 0.000 0.961 106 N CB 1.812 39.587 38.487 -1.187 0.000 1.067 106 N HN 0.598 nan 8.380 nan 0.000 0.468 107 G N 0.622 109.426 108.800 0.007 0.000 3.157 107 G HA2 0.096 4.057 3.960 0.003 0.000 0.206 107 G HA3 0.096 4.057 3.960 0.003 0.000 0.206 107 G C 0.708 175.778 174.900 0.284 0.000 1.903 107 G CA 0.041 45.231 45.100 0.150 0.000 0.771 107 G HN 0.525 nan 8.290 nan 0.000 0.750 108 S N -1.277 114.585 115.700 0.270 0.000 2.593 108 S HA 0.258 4.729 4.470 0.003 0.000 0.235 108 S C 0.746 175.700 174.600 0.589 0.000 1.059 108 S CA -0.149 58.333 58.200 0.470 0.000 0.953 108 S CB 0.114 63.602 63.200 0.480 0.000 0.897 108 S HN 0.404 nan 8.310 nan 0.000 0.507 109 Q N 1.381 121.381 119.800 0.334 0.000 2.330 109 Q HA 0.453 4.794 4.340 0.003 0.000 0.279 109 Q C -0.826 175.381 176.000 0.345 0.000 1.024 109 Q CA 0.120 56.069 55.803 0.244 0.000 0.900 109 Q CB 0.428 29.245 28.738 0.131 0.000 1.221 109 Q HN 0.651 nan 8.270 nan 0.000 0.396 110 F N 0.221 120.373 119.950 0.335 0.000 2.664 110 F HA 0.773 5.300 4.527 0.001 0.000 0.317 110 F C -1.266 174.721 175.800 0.310 0.000 1.108 110 F CA -1.743 56.443 58.000 0.309 0.000 0.957 110 F CB 0.982 40.194 39.000 0.352 0.000 1.365 110 F HN 0.407 nan 8.300 nan 0.000 0.475 111 F N -0.206 119.924 119.950 0.299 0.000 2.620 111 F HA 0.861 5.389 4.527 0.002 0.000 0.320 111 F C -1.622 174.332 175.800 0.257 0.000 1.069 111 F CA -1.910 56.205 58.000 0.192 0.000 0.953 111 F CB 1.589 40.564 39.000 -0.042 0.000 1.322 111 F HN 0.453 nan 8.300 nan 0.000 0.479 112 I N 2.390 123.199 120.570 0.398 0.000 2.354 112 I HA 0.282 4.454 4.170 0.003 0.000 0.286 112 I C -0.137 176.146 176.117 0.276 0.000 1.007 112 I CA -0.822 60.633 61.300 0.259 0.000 1.167 112 I CB 1.885 40.068 38.000 0.305 0.000 1.320 112 I HN 0.819 nan 8.210 nan 0.000 0.458 113 T N 0.740 115.452 114.554 0.265 0.000 2.919 113 T HA 0.144 4.496 4.350 0.003 0.000 0.302 113 T C 0.960 175.803 174.700 0.239 0.000 1.031 113 T CA -0.318 61.944 62.100 0.271 0.000 1.127 113 T CB 1.082 70.112 68.868 0.270 0.000 0.952 113 T HN 0.777 nan 8.240 nan 0.000 0.540 114 T N -1.522 113.166 114.554 0.223 0.000 3.084 114 T HA 0.439 4.791 4.350 0.003 0.000 0.270 114 T C 0.438 175.272 174.700 0.224 0.000 1.008 114 T CA 0.071 62.319 62.100 0.247 0.000 0.900 114 T CB -0.521 68.449 68.868 0.169 0.000 1.084 114 T HN 1.100 nan 8.240 nan 0.000 0.538 115 V N -3.310 116.725 119.914 0.201 0.000 3.178 115 V HA 0.730 4.851 4.120 0.003 0.000 0.302 115 V C -3.403 172.760 176.094 0.115 0.000 1.262 115 V CA -3.081 59.316 62.300 0.162 0.000 1.030 115 V CB 1.481 33.421 31.823 0.195 0.000 1.074 115 V HN -0.177 nan 8.190 nan 0.000 0.438 116 P HA 0.294 nan 4.420 nan 0.000 0.265 116 P C -0.377 176.805 177.300 -0.198 0.000 1.193 116 P CA 0.061 63.156 63.100 -0.008 0.000 0.765 116 P CB 0.196 31.902 31.700 0.010 0.000 0.823 117 C N 5.691 124.759 119.300 -0.387 0.000 3.414 117 C HA 0.212 4.673 4.460 0.003 0.000 0.208 117 C C -1.010 173.309 174.990 -1.119 0.000 1.422 117 C CA -1.146 57.129 59.018 -1.237 0.000 1.437 117 C CB 0.477 27.729 27.740 -0.814 0.000 1.850 117 C HN 0.547 nan 8.230 nan 0.000 0.481 118 P HA -0.088 nan 4.420 nan 0.000 0.234 118 P C 1.018 178.281 177.300 -0.061 0.000 1.167 118 P CA 0.993 63.990 63.100 -0.172 0.000 0.763 118 P CB -0.038 31.666 31.700 0.007 0.000 0.835 119 W N -0.683 120.629 121.300 0.021 0.000 2.825 119 W HA 0.176 4.837 4.660 0.002 0.000 0.243 119 W C 1.368 177.879 176.519 -0.014 0.000 1.293 119 W CA 0.027 57.370 57.345 -0.003 0.000 1.403 119 W CB -1.487 27.958 29.460 -0.024 0.000 1.134 119 W HN -0.229 nan 8.180 nan 0.000 0.666 120 L N 1.064 122.120 121.223 -0.279 0.000 2.567 120 L HA 0.114 4.455 4.340 0.003 0.000 0.225 120 L C 0.092 176.905 176.870 -0.094 0.000 1.119 120 L CA -0.040 54.675 54.840 -0.209 0.000 0.871 120 L CB -0.674 41.033 42.059 -0.586 0.000 1.036 120 L HN -0.221 nan 8.230 nan 0.000 0.459 121 D N 1.289 121.702 120.400 0.022 0.000 2.450 121 D HA 0.245 4.886 4.640 0.003 0.000 0.247 121 D C 1.289 177.589 176.300 0.000 0.000 1.162 121 D CA 1.226 55.338 54.000 0.186 0.000 0.879 121 D CB 1.020 41.979 40.800 0.266 0.000 1.163 121 D HN 0.271 nan 8.370 nan 0.000 0.472 122 G N 2.243 110.939 108.800 -0.174 0.000 2.179 122 G HA2 -0.383 3.579 3.960 0.003 0.000 0.260 122 G HA3 -0.383 3.579 3.960 0.003 0.000 0.260 122 G C 1.094 175.378 174.900 -1.027 0.000 0.977 122 G CA 0.653 45.241 45.100 -0.853 0.000 0.641 122 G HN 0.502 nan 8.290 nan 0.000 0.533 123 K N -0.616 119.574 120.400 -0.349 0.000 2.474 123 K HA 0.289 4.611 4.320 0.003 0.000 0.202 123 K C 0.515 177.073 176.600 -0.071 0.000 1.248 123 K CA 0.275 56.456 56.287 -0.176 0.000 0.946 123 K CB 0.560 33.032 32.500 -0.047 0.000 1.102 123 K HN 0.541 nan 8.250 nan 0.000 0.541 124 H N 0.026 119.337 119.070 0.402 0.000 2.782 124 H HA 0.260 4.818 4.556 0.003 0.000 0.347 124 H C -1.018 174.654 175.328 0.574 0.000 1.038 124 H CA -0.908 55.445 56.048 0.509 0.000 1.255 124 H CB 1.939 32.038 29.762 0.561 0.000 1.623 124 H HN -0.275 nan 8.280 nan 0.000 0.525 125 V N 4.504 124.689 119.914 0.450 0.000 2.421 125 V HA -0.039 4.083 4.120 0.003 0.000 0.271 125 V C 0.711 176.949 176.094 0.239 0.000 1.031 125 V CA -0.196 62.243 62.300 0.231 0.000 1.032 125 V CB 0.290 32.114 31.823 0.000 0.000 1.009 125 V HN 0.414 nan 8.190 nan 0.000 0.477 126 V N 7.628 127.616 119.914 0.123 0.000 2.521 126 V HA 0.132 4.253 4.120 0.003 0.000 0.286 126 V C 0.639 176.820 176.094 0.146 0.000 1.034 126 V CA 0.398 62.692 62.300 -0.009 0.000 1.045 126 V CB 0.294 32.014 31.823 -0.172 0.000 0.974 126 V HN 0.935 nan 8.190 nan 0.000 0.480 127 F N 2.043 121.909 119.950 -0.140 0.000 2.856 127 F HA 0.795 5.324 4.527 0.003 0.000 0.338 127 F C 0.512 175.992 175.800 -0.533 0.000 1.100 127 F CA -0.034 57.878 58.000 -0.148 0.000 1.150 127 F CB 0.185 39.095 39.000 -0.150 0.000 1.101 127 F HN 0.557 nan 8.300 nan 0.000 0.548 128 G N 0.721 108.797 108.800 -1.207 0.000 2.559 128 G HA2 0.525 4.486 3.960 0.003 0.000 0.291 128 G HA3 0.525 4.486 3.960 0.003 0.000 0.291 128 G C -2.169 172.136 174.900 -0.992 0.000 1.424 128 G CA -0.607 43.640 45.100 -1.421 0.000 0.786 128 G HN 0.394 nan 8.290 nan 0.000 0.485 129 E N -1.130 118.693 120.200 -0.628 0.000 2.383 129 E HA 0.605 4.957 4.350 0.003 0.000 0.275 129 E C -1.217 175.354 176.600 -0.048 0.000 0.918 129 E CA -0.991 55.267 56.400 -0.236 0.000 0.764 129 E CB 2.329 31.975 29.700 -0.091 0.000 1.252 129 E HN 0.322 nan 8.360 nan 0.000 0.449 130 V N 2.574 122.493 119.914 0.008 0.000 2.479 130 V HA -0.014 4.107 4.120 0.003 0.000 0.281 130 V C 0.649 176.693 176.094 -0.083 0.000 1.031 130 V CA 0.035 62.289 62.300 -0.076 0.000 1.038 130 V CB 1.023 32.859 31.823 0.022 0.000 0.981 130 V HN 0.717 nan 8.190 nan 0.000 0.478 131 V N 3.276 123.119 119.914 -0.118 0.000 3.523 131 V HA 0.295 4.416 4.120 0.003 0.000 0.255 131 V C 0.118 176.167 176.094 -0.075 0.000 1.226 131 V CA 0.888 63.144 62.300 -0.074 0.000 1.092 131 V CB 0.708 32.501 31.823 -0.051 0.000 0.817 131 V HN 1.012 nan 8.190 nan 0.000 0.458 132 D N -1.832 118.500 120.400 -0.114 0.000 2.717 132 D HA 0.500 5.142 4.640 0.003 0.000 0.223 132 D C 0.180 176.414 176.300 -0.109 0.000 1.240 132 D CA 0.542 54.493 54.000 -0.082 0.000 0.801 132 D CB 1.710 42.467 40.800 -0.072 0.000 1.556 132 D HN 0.342 nan 8.370 nan 0.000 0.462 133 G N 1.681 110.448 108.800 -0.055 0.000 2.142 133 G HA2 -0.347 3.614 3.960 0.003 0.000 0.225 133 G HA3 -0.347 3.614 3.960 0.003 0.000 0.225 133 G C 0.578 175.449 174.900 -0.048 0.000 1.015 133 G CA 0.431 45.493 45.100 -0.063 0.000 0.716 133 G HN 0.471 nan 8.290 nan 0.000 0.508 134 Y N 1.723 121.968 120.300 -0.092 0.000 2.373 134 Y HA -0.039 4.513 4.550 0.003 0.000 0.293 134 Y C 2.447 178.321 175.900 -0.044 0.000 1.129 134 Y CA 1.973 60.031 58.100 -0.070 0.000 1.226 134 Y CB 0.171 38.599 38.460 -0.054 0.000 1.000 134 Y HN 0.484 nan 8.280 nan 0.000 0.549 135 D N -0.370 119.999 120.400 -0.052 0.000 2.218 135 D HA -0.185 4.457 4.640 0.003 0.000 0.204 135 D C 1.762 177.986 176.300 -0.127 0.000 0.976 135 D CA 1.200 55.147 54.000 -0.089 0.000 0.853 135 D CB -0.281 40.506 40.800 -0.021 0.000 0.939 135 D HN 0.318 nan 8.370 nan 0.000 0.481 136 I N 1.150 121.651 120.570 -0.115 0.000 2.353 136 I HA -0.151 4.021 4.170 0.003 0.000 0.248 136 I C 2.768 178.787 176.117 -0.163 0.000 1.119 136 I CA 0.303 61.545 61.300 -0.098 0.000 1.417 136 I CB -1.178 36.795 38.000 -0.045 0.000 1.078 136 I HN -0.030 nan 8.210 nan 0.000 0.421 137 V N 1.305 121.064 119.914 -0.259 0.000 2.392 137 V HA -0.249 3.872 4.120 0.003 0.000 0.249 137 V C 2.585 178.475 176.094 -0.340 0.000 1.059 137 V CA 1.503 63.607 62.300 -0.326 0.000 1.051 137 V CB -0.672 30.879 31.823 -0.454 0.000 0.658 137 V HN 0.314 nan 8.190 nan 0.000 0.455 138 K N 0.471 120.652 120.400 -0.366 0.000 2.057 138 K HA -0.104 4.217 4.320 0.003 0.000 0.206 138 K C 2.050 178.564 176.600 -0.144 0.000 1.050 138 K CA 1.221 57.364 56.287 -0.240 0.000 0.935 138 K CB -0.469 31.916 32.500 -0.191 0.000 0.715 138 K HN 0.429 nan 8.250 nan 0.000 0.439 139 K N 0.525 120.852 120.400 -0.121 0.000 2.032 139 K HA -0.088 4.233 4.320 0.003 0.000 0.209 139 K C 2.110 178.657 176.600 -0.087 0.000 1.048 139 K CA 1.309 57.548 56.287 -0.079 0.000 0.927 139 K CB -0.297 32.169 32.500 -0.057 0.000 0.712 139 K HN -0.137 nan 8.250 nan 0.000 0.441 140 V N 1.569 121.406 119.914 -0.128 0.000 2.287 140 V HA -0.271 3.850 4.120 0.003 0.000 0.248 140 V C 2.274 178.279 176.094 -0.147 0.000 1.053 140 V CA 1.926 64.129 62.300 -0.163 0.000 1.027 140 V CB -0.464 31.171 31.823 -0.313 0.000 0.646 140 V HN 0.399 nan 8.190 nan 0.000 0.447 141 E N 0.785 120.893 120.200 -0.152 0.000 2.130 141 E HA -0.249 4.103 4.350 0.003 0.000 0.196 141 E C 2.153 178.717 176.600 -0.060 0.000 0.998 141 E CA 1.697 58.033 56.400 -0.106 0.000 0.806 141 E CB -0.106 29.534 29.700 -0.101 0.000 0.738 141 E HN 0.771 nan 8.360 nan 0.000 0.459 142 S N -0.362 115.305 115.700 -0.055 0.000 2.562 142 S HA 0.022 4.494 4.470 0.003 0.000 0.221 142 S C 1.574 176.161 174.600 -0.022 0.000 0.975 142 S CA 0.122 58.304 58.200 -0.030 0.000 0.918 142 S CB -0.059 63.126 63.200 -0.026 0.000 0.772 142 S HN 0.264 nan 8.310 nan 0.000 0.531 143 L N 1.086 122.292 121.223 -0.029 0.000 2.628 143 L HA 0.418 4.759 4.340 0.003 0.000 0.229 143 L C 1.393 178.257 176.870 -0.010 0.000 1.137 143 L CA -0.252 54.580 54.840 -0.015 0.000 0.909 143 L CB -0.484 41.568 42.059 -0.012 0.000 1.137 143 L HN 0.384 nan 8.230 nan 0.000 0.470 144 G N 0.008 108.799 108.800 -0.016 0.000 2.606 144 G HA2 0.602 4.564 3.960 0.003 0.000 0.262 144 G HA3 0.602 4.564 3.960 0.003 0.000 0.262 144 G C -0.405 174.498 174.900 0.004 0.000 1.394 144 G CA 0.185 45.280 45.100 -0.008 0.000 1.044 144 G HN 0.225 nan 8.290 nan 0.000 0.553 145 S N -2.057 113.650 115.700 0.011 0.000 2.636 145 S HA 0.497 4.968 4.470 0.003 0.000 0.268 145 S C -2.566 172.050 174.600 0.027 0.000 1.159 145 S CA -0.756 57.454 58.200 0.017 0.000 0.815 145 S CB 1.495 64.704 63.200 0.015 0.000 1.130 145 S HN 0.157 nan 8.310 nan 0.000 0.471 146 P HA -0.087 nan 4.420 nan 0.000 0.217 146 P C 1.374 178.697 177.300 0.039 0.000 1.148 146 P CA 1.914 65.034 63.100 0.034 0.000 0.828 146 P CB -0.101 31.611 31.700 0.019 0.000 0.783 147 S N -2.739 112.979 115.700 0.030 0.000 2.603 147 S HA 0.265 4.737 4.470 0.003 0.000 0.220 147 S C 1.729 176.346 174.600 0.029 0.000 0.967 147 S CA 0.544 58.761 58.200 0.029 0.000 0.920 147 S CB -0.846 62.368 63.200 0.022 0.000 0.773 147 S HN 0.292 nan 8.310 nan 0.000 0.529 148 G N 1.052 109.867 108.800 0.025 0.000 2.241 148 G HA2 -0.174 3.787 3.960 0.003 0.000 0.244 148 G HA3 -0.174 3.787 3.960 0.003 0.000 0.244 148 G C 0.364 175.263 174.900 -0.001 0.000 0.998 148 G CA -0.120 44.980 45.100 0.000 0.000 0.621 148 G HN 1.358 nan 8.290 nan 0.000 0.519 149 A N 0.951 123.780 122.820 0.015 0.000 2.540 149 A HA 0.573 4.895 4.320 0.003 0.000 0.239 149 A C 0.935 178.530 177.584 0.018 0.000 1.061 149 A CA 1.635 53.685 52.037 0.021 0.000 0.758 149 A CB 0.047 19.061 19.000 0.023 0.000 0.991 149 A HN 1.858 nan 8.150 nan 0.000 0.502 150 T N 0.011 114.581 114.554 0.026 0.000 2.895 150 T HA 0.512 4.864 4.350 0.003 0.000 0.283 150 T C 0.505 175.221 174.700 0.026 0.000 1.014 150 T CA -0.798 61.318 62.100 0.026 0.000 1.037 150 T CB 1.546 70.438 68.868 0.039 0.000 1.006 150 T HN 0.563 nan 8.240 nan 0.000 0.468 151 K N 0.829 121.241 120.400 0.020 0.000 2.228 151 K HA 0.335 4.657 4.320 0.003 0.000 0.202 151 K C 0.939 177.553 176.600 0.024 0.000 1.051 151 K CA 0.674 56.973 56.287 0.019 0.000 0.960 151 K CB 0.122 32.630 32.500 0.013 0.000 0.743 151 K HN 0.778 nan 8.250 nan 0.000 0.458 152 A N 1.040 123.878 122.820 0.030 0.000 2.384 152 A HA 0.510 4.831 4.320 0.003 0.000 0.312 152 A C -1.043 176.572 177.584 0.052 0.000 1.113 152 A CA -0.802 51.257 52.037 0.037 0.000 0.779 152 A CB 1.005 20.027 19.000 0.037 0.000 1.307 152 A HN 0.180 nan 8.150 nan 0.000 0.436 153 R N 1.399 121.931 120.500 0.054 0.000 2.248 153 R HA 0.424 4.766 4.340 0.003 0.000 0.337 153 R C -1.398 174.956 176.300 0.089 0.000 1.085 153 R CA -0.061 56.080 56.100 0.068 0.000 0.934 153 R CB -0.516 29.816 30.300 0.054 0.000 1.034 153 R HN 0.506 nan 8.270 nan 0.000 0.465 154 I N 4.791 125.440 120.570 0.131 0.000 2.353 154 I HA 0.271 4.442 4.170 0.003 0.000 0.293 154 I C -0.464 175.784 176.117 0.218 0.000 0.992 154 I CA -0.467 60.953 61.300 0.200 0.000 1.268 154 I CB 1.801 39.964 38.000 0.271 0.000 1.387 154 I HN 0.277 nan 8.210 nan 0.000 0.478 155 V N 6.389 126.405 119.914 0.170 0.000 2.841 155 V HA 0.325 4.446 4.120 0.003 0.000 0.310 155 V C -0.300 175.812 176.094 0.031 0.000 1.090 155 V CA -0.883 61.451 62.300 0.056 0.000 0.930 155 V CB 2.507 34.351 31.823 0.036 0.000 1.014 155 V HN 0.351 nan 8.190 nan 0.000 0.425 156 V N 4.365 124.194 119.914 -0.143 0.000 2.326 156 V HA 0.208 4.329 4.120 0.003 0.000 0.249 156 V C 1.306 177.337 176.094 -0.106 0.000 1.114 156 V CA 0.741 62.911 62.300 -0.216 0.000 1.028 156 V CB 0.406 31.841 31.823 -0.647 0.000 1.170 156 V HN 1.085 nan 8.190 nan 0.000 0.494 157 A N 4.677 127.493 122.820 -0.007 0.000 2.014 157 A HA 0.061 4.382 4.320 0.003 0.000 0.218 157 A C 1.103 178.696 177.584 0.015 0.000 1.163 157 A CA 0.927 52.972 52.037 0.013 0.000 0.652 157 A CB 0.108 19.136 19.000 0.046 0.000 0.808 157 A HN 0.635 nan 8.150 nan 0.000 0.449 158 K N -0.105 120.315 120.400 0.032 0.000 2.550 158 K HA 0.423 4.745 4.320 0.003 0.000 0.252 158 K C -1.176 175.430 176.600 0.009 0.000 0.943 158 K CA -0.079 56.231 56.287 0.038 0.000 0.806 158 K CB 1.545 34.114 32.500 0.115 0.000 1.289 158 K HN 0.255 nan 8.250 nan 0.000 0.435 159 S N 1.257 116.898 115.700 -0.099 0.000 2.638 159 S HA 0.985 5.457 4.470 0.003 0.000 0.302 159 S C -0.087 174.207 174.600 -0.510 0.000 1.096 159 S CA -0.482 57.593 58.200 -0.208 0.000 0.953 159 S CB 2.044 65.241 63.200 -0.004 0.000 1.107 159 S HN 0.869 nan 8.310 nan 0.000 0.503 160 G N -0.370 107.899 108.800 -0.885 0.000 2.489 160 G HA2 0.502 4.463 3.960 0.003 0.000 0.305 160 G HA3 0.502 4.463 3.960 0.003 0.000 0.305 160 G C -2.163 172.554 174.900 -0.306 0.000 1.311 160 G CA -0.725 44.024 45.100 -0.585 0.000 0.813 160 G HN 0.848 nan 8.290 nan 0.000 0.480 161 E N -0.366 119.841 120.200 0.011 0.000 2.210 161 E HA 0.605 4.957 4.350 0.003 0.000 0.266 161 E C -0.232 176.510 176.600 0.236 0.000 0.883 161 E CA -0.641 55.836 56.400 0.128 0.000 0.761 161 E CB 1.571 31.306 29.700 0.058 0.000 1.156 161 E HN 0.418 nan 8.360 nan 0.000 0.412 162 L N 0.000 121.366 121.223 0.239 0.000 2.949 162 L HA 0.000 4.342 4.340 0.003 0.000 0.249 162 L CA 0.000 54.929 54.840 0.149 0.000 0.813 162 L CB 0.000 42.122 42.059 0.105 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502