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 1ugs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGVYDVGGT DGLGPINRPA DEPVFRAEWE KVAFAMFPAT FRAGFMGLDE DATA SEQUENCE FRFGIEQMNP AEYLESPYYW HWIRTYIHHG VRTGKIDLEE LERRTQYYRE DATA SEQUENCE NPDAPLPEHE QKPELIEFVN QAVYGGLPAS REVDRPPKFK EGDVVRFSTA DATA SEQUENCE SPKGHARRAR YVRGKTGTVV KHHGAYIYPD TAGNGLGECP EHLYTVRFTA DATA SEQUENCE QELWGPEGDP NSSVYYDCWE PYIELVDT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.166 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.749 32.600 0.249 0.000 1.302 2 N N 1.137 119.894 118.700 0.096 0.000 3.243 2 N HA 0.294 5.030 4.740 -0.006 0.000 0.310 2 N C 0.125 175.670 175.510 0.058 0.000 1.313 2 N CA -0.235 52.842 53.050 0.045 0.000 1.204 2 N CB 0.410 38.909 38.487 0.019 0.000 1.483 2 N HN 0.726 nan 8.380 nan 0.000 0.553 3 G N -0.631 108.255 108.800 0.143 0.000 2.507 3 G HA2 0.142 4.099 3.960 -0.006 0.000 0.271 3 G HA3 0.142 4.099 3.960 -0.006 0.000 0.271 3 G C 1.173 176.062 174.900 -0.018 0.000 1.189 3 G CA -0.598 44.603 45.100 0.169 0.000 0.859 3 G HN 0.128 nan 8.290 nan 0.000 0.542 4 V N 1.168 121.082 119.914 0.000 0.000 2.594 4 V HA -0.195 3.922 4.120 -0.006 0.000 0.253 4 V C 2.288 178.321 176.094 -0.101 0.000 1.069 4 V CA 2.066 64.342 62.300 -0.040 0.000 1.082 4 V CB -1.327 30.504 31.823 0.013 0.000 0.680 4 V HN 0.830 nan 8.190 nan 0.000 0.469 5 Y N 1.102 121.259 120.300 -0.240 0.000 2.315 5 Y HA -0.142 4.404 4.550 -0.007 0.000 0.288 5 Y C 1.280 177.185 175.900 0.009 0.000 1.154 5 Y CA 1.156 59.072 58.100 -0.307 0.000 1.229 5 Y CB -0.602 37.513 38.460 -0.575 0.000 0.980 5 Y HN 0.333 nan 8.280 nan 0.000 0.540 6 D N 1.802 121.554 120.400 -1.080 0.000 2.545 6 D HA 0.009 4.646 4.640 -0.006 0.000 0.227 6 D C 1.243 177.412 176.300 -0.218 0.000 1.150 6 D CA 0.320 53.893 54.000 -0.712 0.000 1.046 6 D CB 0.261 40.639 40.800 -0.704 0.000 1.098 6 D HN 0.341 nan 8.370 nan 0.000 0.502 7 V N 1.105 120.978 119.914 -0.068 0.000 3.541 7 V HA 0.327 4.443 4.120 -0.006 0.000 0.267 7 V C 1.267 177.361 176.094 0.000 0.000 1.213 7 V CA 0.188 62.491 62.300 0.005 0.000 1.149 7 V CB -0.776 31.090 31.823 0.071 0.000 0.822 7 V HN 0.366 nan 8.190 nan 0.000 0.462 8 G N 0.667 109.485 108.800 0.029 0.000 2.192 8 G HA2 0.402 4.358 3.960 -0.006 0.000 0.258 8 G HA3 0.402 4.358 3.960 -0.006 0.000 0.258 8 G C 1.184 176.004 174.900 -0.134 0.000 1.185 8 G CA 0.486 45.533 45.100 -0.088 0.000 0.976 8 G HN 1.647 nan 8.290 nan 0.000 0.446 9 G N 1.953 110.613 108.800 -0.233 0.000 2.195 9 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.246 9 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.246 9 G C 0.647 175.427 174.900 -0.199 0.000 0.984 9 G CA 0.419 45.336 45.100 -0.305 0.000 0.633 9 G HN 1.060 nan 8.290 nan 0.000 0.525 10 T N 2.369 116.854 114.554 -0.114 0.000 2.901 10 T HA 0.466 4.812 4.350 -0.006 0.000 0.301 10 T C -0.076 174.563 174.700 -0.102 0.000 1.012 10 T CA 0.225 62.280 62.100 -0.075 0.000 1.135 10 T CB 1.233 70.082 68.868 -0.032 0.000 0.936 10 T HN 0.265 nan 8.240 nan 0.000 0.539 11 D N 0.914 121.262 120.400 -0.086 0.000 2.268 11 D HA 0.505 5.141 4.640 -0.006 0.000 0.249 11 D C 1.230 177.499 176.300 -0.052 0.000 1.008 11 D CA 0.045 53.993 54.000 -0.087 0.000 0.939 11 D CB 1.551 42.298 40.800 -0.088 0.000 1.170 11 D HN 0.763 nan 8.370 nan 0.000 0.468 12 G N 0.302 109.073 108.800 -0.049 0.000 2.159 12 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.256 12 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.256 12 G C 0.813 175.702 174.900 -0.019 0.000 0.977 12 G CA -0.102 44.980 45.100 -0.030 0.000 0.652 12 G HN 0.391 nan 8.290 nan 0.000 0.531 13 L N 0.789 122.000 121.223 -0.020 0.000 2.552 13 L HA 0.479 4.815 4.340 -0.006 0.000 0.227 13 L C 1.882 178.748 176.870 -0.007 0.000 1.146 13 L CA 1.860 56.697 54.840 -0.004 0.000 0.858 13 L CB -0.956 41.105 42.059 0.003 0.000 0.969 13 L HN 1.639 nan 8.230 nan 0.000 0.451 14 G N -0.430 108.359 108.800 -0.018 0.000 2.712 14 G HA2 -0.101 3.855 3.960 -0.006 0.000 0.683 14 G HA3 -0.101 3.855 3.960 -0.006 0.000 0.683 14 G C -2.221 172.666 174.900 -0.022 0.000 1.320 14 G CA -0.576 44.514 45.100 -0.018 0.000 0.847 14 G HN 0.129 nan 8.290 nan 0.000 0.553 15 P HA 0.480 nan 4.420 nan 0.000 0.272 15 P C 0.336 177.623 177.300 -0.022 0.000 1.223 15 P CA -0.310 62.776 63.100 -0.024 0.000 0.784 15 P CB 0.553 32.240 31.700 -0.022 0.000 0.923 16 I N 1.822 122.377 120.570 -0.025 0.000 2.588 16 I HA 0.006 4.173 4.170 -0.006 0.000 0.283 16 I C 1.028 177.130 176.117 -0.026 0.000 1.119 16 I CA -0.086 61.199 61.300 -0.026 0.000 1.419 16 I CB 0.026 38.008 38.000 -0.029 0.000 1.394 16 I HN 0.377 nan 8.210 nan 0.000 0.562 17 N N 6.331 125.015 118.700 -0.027 0.000 2.457 17 N HA 0.286 5.022 4.740 -0.006 0.000 0.250 17 N C -0.766 174.723 175.510 -0.035 0.000 0.982 17 N CA -0.484 52.550 53.050 -0.027 0.000 0.941 17 N CB 0.571 39.044 38.487 -0.023 0.000 1.120 17 N HN 0.497 nan 8.380 nan 0.000 0.505 18 R N 4.050 124.529 120.500 -0.035 0.000 2.545 18 R HA 0.436 4.773 4.340 -0.006 0.000 0.289 18 R C -2.417 173.861 176.300 -0.038 0.000 1.327 18 R CA -1.293 54.782 56.100 -0.041 0.000 1.040 18 R CB 0.554 30.829 30.300 -0.041 0.000 1.176 18 R HN 0.473 nan 8.270 nan 0.000 0.518 19 P HA 0.137 nan 4.420 nan 0.000 0.270 19 P C 0.290 177.567 177.300 -0.037 0.000 1.223 19 P CA -0.190 62.889 63.100 -0.036 0.000 0.785 19 P CB 0.989 32.667 31.700 -0.037 0.000 0.923 20 A N 0.471 123.271 122.820 -0.032 0.000 1.940 20 A HA -0.082 4.234 4.320 -0.006 0.000 0.219 20 A C 0.681 178.243 177.584 -0.038 0.000 1.176 20 A CA 1.810 53.828 52.037 -0.032 0.000 0.631 20 A CB -0.634 18.351 19.000 -0.026 0.000 0.814 20 A HN 0.701 nan 8.150 nan 0.000 0.446 21 D N -2.425 117.950 120.400 -0.041 0.000 2.654 21 D HA 0.450 5.086 4.640 -0.006 0.000 0.231 21 D C -1.342 174.927 176.300 -0.053 0.000 1.239 21 D CA -0.329 53.642 54.000 -0.048 0.000 0.790 21 D CB 1.079 41.854 40.800 -0.042 0.000 1.480 21 D HN 0.447 nan 8.370 nan 0.000 0.442 22 E N 1.396 121.555 120.200 -0.068 0.000 2.390 22 E HA 0.645 4.991 4.350 -0.006 0.000 0.277 22 E C -2.637 173.905 176.600 -0.096 0.000 0.939 22 E CA -1.605 54.750 56.400 -0.076 0.000 0.769 22 E CB 1.903 31.552 29.700 -0.086 0.000 1.251 22 E HN 0.194 nan 8.360 nan 0.000 0.450 23 P HA 0.099 nan 4.420 nan 0.000 0.276 23 P C 0.825 178.007 177.300 -0.198 0.000 1.252 23 P CA -0.601 62.430 63.100 -0.115 0.000 0.802 23 P CB 1.412 33.071 31.700 -0.070 0.000 1.035 24 V N -0.014 119.721 119.914 -0.299 0.000 2.343 24 V HA -0.121 3.995 4.120 -0.006 0.000 0.247 24 V C 0.919 176.586 176.094 -0.711 0.000 1.051 24 V CA 1.511 63.466 62.300 -0.576 0.000 1.036 24 V CB -0.861 30.494 31.823 -0.779 0.000 0.654 24 V HN 0.427 nan 8.190 nan 0.000 0.451 25 F N -0.669 119.186 119.950 -0.158 0.000 2.427 25 F HA 0.475 4.998 4.527 -0.007 0.000 0.348 25 F C 1.163 176.863 175.800 -0.167 0.000 1.125 25 F CA -0.710 57.173 58.000 -0.194 0.000 0.989 25 F CB 1.417 40.279 39.000 -0.230 0.000 1.165 25 F HN -0.249 nan 8.300 nan 0.000 0.442 26 R N 1.927 122.420 120.500 -0.011 0.000 2.240 26 R HA 0.348 4.684 4.340 -0.006 0.000 0.203 26 R C 0.158 176.430 176.300 -0.048 0.000 1.011 26 R CA 0.400 56.478 56.100 -0.037 0.000 1.007 26 R CB 0.233 30.513 30.300 -0.033 0.000 0.911 26 R HN 0.595 nan 8.270 nan 0.000 0.468 27 A N -0.166 122.566 122.820 -0.147 0.000 2.612 27 A HA 0.289 4.605 4.320 -0.006 0.000 0.293 27 A C -0.072 177.378 177.584 -0.223 0.000 1.075 27 A CA -0.765 51.191 52.037 -0.135 0.000 0.680 27 A CB 1.365 20.325 19.000 -0.067 0.000 1.279 27 A HN -0.083 nan 8.150 nan 0.000 0.411 28 E N 0.861 121.014 120.200 -0.077 0.000 2.160 28 E HA -0.171 4.175 4.350 -0.006 0.000 0.195 28 E C 1.756 178.303 176.600 -0.088 0.000 0.991 28 E CA 1.948 58.299 56.400 -0.082 0.000 0.810 28 E CB -0.158 29.543 29.700 0.001 0.000 0.742 28 E HN 0.888 nan 8.360 nan 0.000 0.466 29 W N 1.394 122.681 121.300 -0.023 0.000 2.392 29 W HA -0.081 4.577 4.660 -0.004 0.000 0.279 29 W C 1.166 177.670 176.519 -0.025 0.000 1.225 29 W CA 0.684 58.027 57.345 -0.004 0.000 1.233 29 W CB -0.639 28.852 29.460 0.052 0.000 1.122 29 W HN 0.035 nan 8.180 nan 0.000 0.561 30 E N 1.334 120.993 120.200 -0.901 0.000 2.106 30 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 30 E C 2.142 178.277 176.600 -0.775 0.000 0.984 30 E CA 1.428 57.259 56.400 -0.949 0.000 0.806 30 E CB -0.224 29.000 29.700 -0.793 0.000 0.750 30 E HN 0.343 nan 8.360 nan 0.000 0.458 31 K N 0.564 120.476 120.400 -0.813 0.000 2.057 31 K HA -0.118 4.199 4.320 -0.006 0.000 0.207 31 K C 2.231 178.578 176.600 -0.421 0.000 1.049 31 K CA 1.157 56.833 56.287 -1.018 0.000 0.931 31 K CB -0.099 31.938 32.500 -0.772 0.000 0.714 31 K HN -0.022 nan 8.250 nan 0.000 0.440 32 V N 1.475 121.263 119.914 -0.210 0.000 2.295 32 V HA -0.263 3.854 4.120 -0.006 0.000 0.246 32 V C 2.404 178.539 176.094 0.067 0.000 1.049 32 V CA 2.034 64.311 62.300 -0.039 0.000 1.024 32 V CB -0.786 31.063 31.823 0.042 0.000 0.648 32 V HN 0.359 nan 8.190 nan 0.000 0.447 33 A N -0.256 122.646 122.820 0.138 0.000 1.892 33 A HA -0.286 4.031 4.320 -0.006 0.000 0.218 33 A C 2.134 179.982 177.584 0.441 0.000 1.188 33 A CA 2.301 54.559 52.037 0.368 0.000 0.631 33 A CB -0.792 18.439 19.000 0.385 0.000 0.822 33 A HN 0.513 nan 8.150 nan 0.000 0.447 34 F N 0.946 120.820 119.950 -0.126 0.000 2.075 34 F HA -0.081 4.442 4.527 -0.007 0.000 0.297 34 F C 2.543 178.539 175.800 0.327 0.000 1.113 34 F CA 1.232 59.273 58.000 0.067 0.000 1.218 34 F CB -0.673 38.173 39.000 -0.256 0.000 0.984 34 F HN 0.236 nan 8.300 nan 0.000 0.472 35 A N 0.043 122.891 122.820 0.046 0.000 2.019 35 A HA -0.179 4.137 4.320 -0.006 0.000 0.219 35 A C 2.231 179.787 177.584 -0.047 0.000 1.164 35 A CA 1.627 53.627 52.037 -0.062 0.000 0.644 35 A CB -0.874 18.103 19.000 -0.037 0.000 0.805 35 A HN 0.521 nan 8.150 nan 0.000 0.449 36 M N -1.698 117.905 119.600 0.005 0.000 2.460 36 M HA -0.028 4.448 4.480 -0.006 0.000 0.263 36 M C 1.848 178.005 176.300 -0.240 0.000 1.071 36 M CA 1.058 56.216 55.300 -0.237 0.000 1.096 36 M CB -0.393 31.932 32.600 -0.457 0.000 1.408 36 M HN 0.665 nan 8.290 nan 0.000 0.463 37 F N 2.800 122.730 119.950 -0.034 0.000 2.031 37 F HA -0.143 4.380 4.527 -0.006 0.000 0.295 37 F C -0.626 175.128 175.800 -0.076 0.000 1.133 37 F CA 1.270 59.267 58.000 -0.005 0.000 1.188 37 F CB -1.150 37.781 39.000 -0.115 0.000 0.974 37 F HN 0.025 nan 8.300 nan 0.000 0.473 38 P HA -0.172 nan 4.420 nan 0.000 0.218 38 P C 1.229 178.478 177.300 -0.085 0.000 1.149 38 P CA 2.128 65.064 63.100 -0.273 0.000 0.817 38 P CB -0.360 31.262 31.700 -0.130 0.000 0.785 39 A N 0.938 123.657 122.820 -0.168 0.000 1.845 39 A HA -0.173 4.143 4.320 -0.006 0.000 0.215 39 A C 2.420 179.811 177.584 -0.322 0.000 1.195 39 A CA 3.080 54.971 52.037 -0.243 0.000 0.616 39 A CB -1.990 16.856 19.000 -0.256 0.000 0.832 39 A HN 0.382 nan 8.150 nan 0.000 0.443 40 T N -3.439 110.862 114.554 -0.422 0.000 2.915 40 T HA -0.109 4.237 4.350 -0.006 0.000 0.269 40 T C 1.687 176.303 174.700 -0.140 0.000 1.071 40 T CA 1.383 63.128 62.100 -0.592 0.000 1.132 40 T CB -0.471 67.890 68.868 -0.845 0.000 0.878 40 T HN 0.307 nan 8.240 nan 0.000 0.479 41 F N 2.386 122.227 119.950 -0.182 0.000 2.102 41 F HA 0.112 4.636 4.527 -0.007 0.000 0.298 41 F C 2.739 178.461 175.800 -0.130 0.000 1.105 41 F CA 1.277 59.217 58.000 -0.101 0.000 1.239 41 F CB -0.284 38.594 39.000 -0.204 0.000 0.991 41 F HN -0.018 nan 8.300 nan 0.000 0.474 42 R N 0.302 120.682 120.500 -0.199 0.000 2.120 42 R HA -0.105 4.232 4.340 -0.006 0.000 0.234 42 R C 2.011 178.111 176.300 -0.334 0.000 1.123 42 R CA 1.165 56.961 56.100 -0.506 0.000 0.975 42 R CB -0.540 29.117 30.300 -1.073 0.000 0.866 42 R HN 0.353 nan 8.270 nan 0.000 0.446 43 A N -0.340 122.360 122.820 -0.200 0.000 2.235 43 A HA 0.172 4.488 4.320 -0.006 0.000 0.208 43 A C 1.323 178.938 177.584 0.050 0.000 1.172 43 A CA 0.790 52.808 52.037 -0.032 0.000 0.786 43 A CB -0.246 18.814 19.000 0.100 0.000 0.804 43 A HN 0.577 nan 8.150 nan 0.000 0.479 44 G N -2.137 106.633 108.800 -0.051 0.000 2.136 44 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.242 44 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.242 44 G C 0.486 175.418 174.900 0.054 0.000 0.989 44 G CA 0.452 45.509 45.100 -0.070 0.000 0.682 44 G HN 0.328 nan 8.290 nan 0.000 0.522 45 F N -0.039 119.852 119.950 -0.097 0.000 2.134 45 F HA 0.290 4.813 4.527 -0.007 0.000 0.299 45 F C 1.836 177.592 175.800 -0.075 0.000 1.097 45 F CA 2.134 60.123 58.000 -0.019 0.000 1.264 45 F CB -0.014 39.023 39.000 0.062 0.000 1.001 45 F HN 0.496 nan 8.300 nan 0.000 0.479 46 M N -2.026 117.627 119.600 0.089 0.000 2.956 46 M HA 0.507 4.984 4.480 -0.006 0.000 0.272 46 M C -0.592 175.734 176.300 0.044 0.000 1.132 46 M CA -0.563 54.688 55.300 -0.081 0.000 0.805 46 M CB 0.743 33.077 32.600 -0.443 0.000 1.639 46 M HN -0.071 nan 8.290 nan 0.000 0.520 47 G N 0.394 109.238 108.800 0.074 0.000 2.552 47 G HA2 0.542 4.499 3.960 -0.006 0.000 0.318 47 G HA3 0.542 4.499 3.960 -0.006 0.000 0.318 47 G C 0.168 175.262 174.900 0.323 0.000 1.240 47 G CA -0.450 44.810 45.100 0.267 0.000 1.002 47 G HN 0.809 nan 8.290 nan 0.000 0.493 48 L N -0.321 121.100 121.223 0.330 0.000 2.012 48 L HA -0.046 4.290 4.340 -0.006 0.000 0.210 48 L C 2.181 179.133 176.870 0.137 0.000 1.073 48 L CA 2.493 57.443 54.840 0.183 0.000 0.748 48 L CB -0.694 41.431 42.059 0.111 0.000 0.891 48 L HN 0.622 nan 8.230 nan 0.000 0.431 49 D N -0.851 119.597 120.400 0.080 0.000 2.117 49 D HA -0.180 4.457 4.640 -0.006 0.000 0.198 49 D C 2.018 178.198 176.300 -0.200 0.000 0.982 49 D CA 1.494 55.453 54.000 -0.068 0.000 0.828 49 D CB -0.061 40.713 40.800 -0.043 0.000 0.967 49 D HN 0.487 nan 8.370 nan 0.000 0.464 50 E N -0.315 119.867 120.200 -0.030 0.000 2.106 50 E HA -0.149 4.197 4.350 -0.006 0.000 0.192 50 E C 1.672 178.359 176.600 0.145 0.000 0.984 50 E CA 0.344 56.774 56.400 0.051 0.000 0.806 50 E CB -0.156 29.535 29.700 -0.015 0.000 0.750 50 E HN 0.282 nan 8.360 nan 0.000 0.458 51 F N 1.975 121.892 119.950 -0.055 0.000 2.091 51 F HA -0.229 4.295 4.527 -0.006 0.000 0.299 51 F C 2.146 177.901 175.800 -0.075 0.000 1.103 51 F CA 1.668 59.649 58.000 -0.033 0.000 1.228 51 F CB 0.053 39.001 39.000 -0.086 0.000 0.984 51 F HN -0.196 nan 8.300 nan 0.000 0.477 52 R N -1.060 119.514 120.500 0.124 0.000 2.075 52 R HA -0.170 4.166 4.340 -0.006 0.000 0.232 52 R C 2.203 178.435 176.300 -0.115 0.000 1.126 52 R CA 1.580 57.684 56.100 0.006 0.000 0.963 52 R CB -0.863 29.486 30.300 0.082 0.000 0.858 52 R HN 0.345 nan 8.270 nan 0.000 0.435 53 F N 1.154 120.891 119.950 -0.355 0.000 2.216 53 F HA -0.031 4.493 4.527 -0.005 0.000 0.300 53 F C 2.078 177.673 175.800 -0.342 0.000 1.085 53 F CA 1.364 59.194 58.000 -0.283 0.000 1.326 53 F CB -0.796 38.067 39.000 -0.229 0.000 1.027 53 F HN -0.003 nan 8.300 nan 0.000 0.497 54 G N 0.532 109.091 108.800 -0.401 0.000 2.422 54 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.218 54 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.218 54 G C 1.888 176.380 174.900 -0.680 0.000 1.146 54 G CA 1.044 45.648 45.100 -0.827 0.000 0.769 54 G HN 0.451 nan 8.290 nan 0.000 0.547 55 I N 0.415 120.681 120.570 -0.506 0.000 2.353 55 I HA -0.083 4.083 4.170 -0.006 0.000 0.248 55 I C 2.600 178.470 176.117 -0.411 0.000 1.119 55 I CA 0.906 61.972 61.300 -0.389 0.000 1.417 55 I CB -0.210 37.646 38.000 -0.240 0.000 1.078 55 I HN 0.227 nan 8.210 nan 0.000 0.421 56 E N 0.617 120.520 120.200 -0.494 0.000 2.265 56 E HA -0.233 4.113 4.350 -0.006 0.000 0.196 56 E C 1.668 178.021 176.600 -0.412 0.000 0.996 56 E CA 0.792 56.830 56.400 -0.604 0.000 0.832 56 E CB -0.040 29.267 29.700 -0.654 0.000 0.756 56 E HN 0.575 nan 8.360 nan 0.000 0.491 57 Q N -0.112 119.393 119.800 -0.491 0.000 2.365 57 Q HA 0.126 4.462 4.340 -0.006 0.000 0.203 57 Q C 0.300 176.123 176.000 -0.294 0.000 0.929 57 Q CA -0.147 55.402 55.803 -0.423 0.000 0.948 57 Q CB 0.224 28.580 28.738 -0.637 0.000 1.043 57 Q HN 0.287 nan 8.270 nan 0.000 0.505 58 M N 0.891 120.329 119.600 -0.270 0.000 2.207 58 M HA -0.021 4.456 4.480 -0.006 0.000 0.311 58 M C 0.438 176.693 176.300 -0.075 0.000 1.127 58 M CA 0.147 55.355 55.300 -0.153 0.000 1.181 58 M CB 0.256 32.789 32.600 -0.113 0.000 1.409 58 M HN 0.110 nan 8.290 nan 0.000 0.461 59 N N 1.519 120.215 118.700 -0.007 0.000 2.452 59 N HA 0.039 4.775 4.740 -0.006 0.000 0.266 59 N C -2.096 173.447 175.510 0.055 0.000 1.209 59 N CA -1.214 51.850 53.050 0.023 0.000 0.929 59 N CB 0.920 39.437 38.487 0.050 0.000 1.063 59 N HN 0.225 nan 8.380 nan 0.000 0.472 60 P HA -0.211 nan 4.420 nan 0.000 0.216 60 P C 0.759 178.141 177.300 0.138 0.000 1.153 60 P CA 1.384 64.533 63.100 0.083 0.000 0.858 60 P CB 0.116 31.846 31.700 0.050 0.000 0.789 61 A N -0.353 122.524 122.820 0.096 0.000 1.933 61 A HA -0.253 4.063 4.320 -0.006 0.000 0.218 61 A C 2.333 179.982 177.584 0.107 0.000 1.175 61 A CA 1.830 53.921 52.037 0.090 0.000 0.628 61 A CB -1.253 17.782 19.000 0.058 0.000 0.814 61 A HN 0.209 nan 8.150 nan 0.000 0.444 62 E N -1.642 118.629 120.200 0.119 0.000 2.072 62 E HA -0.215 4.132 4.350 -0.006 0.000 0.191 62 E C 1.850 178.560 176.600 0.182 0.000 0.985 62 E CA 1.258 57.745 56.400 0.144 0.000 0.801 62 E CB -0.317 29.488 29.700 0.174 0.000 0.750 62 E HN 0.718 nan 8.360 nan 0.000 0.452 63 Y N 1.222 121.528 120.300 0.011 0.000 2.128 63 Y HA -0.214 4.332 4.550 -0.006 0.000 0.284 63 Y C 1.933 177.875 175.900 0.070 0.000 1.154 63 Y CA 1.704 59.734 58.100 -0.117 0.000 1.149 63 Y CB -0.220 38.136 38.460 -0.173 0.000 0.976 63 Y HN 0.026 nan 8.280 nan 0.000 0.505 64 L N -0.055 121.283 121.223 0.192 0.000 2.131 64 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 64 L C 1.508 178.413 176.870 0.058 0.000 1.092 64 L CA 1.798 56.709 54.840 0.118 0.000 0.759 64 L CB -0.308 41.850 42.059 0.165 0.000 0.903 64 L HN 0.358 nan 8.230 nan 0.000 0.435 65 E N -1.335 118.912 120.200 0.078 0.000 2.601 65 E HA 0.085 4.432 4.350 -0.006 0.000 0.219 65 E C 0.414 177.065 176.600 0.084 0.000 0.964 65 E CA -0.096 56.343 56.400 0.065 0.000 1.050 65 E CB 0.753 30.480 29.700 0.046 0.000 1.068 65 E HN 0.339 nan 8.360 nan 0.000 0.496 66 S N 1.346 117.142 115.700 0.161 0.000 2.632 66 S HA 0.428 4.895 4.470 -0.006 0.000 0.271 66 S C -2.519 172.205 174.600 0.205 0.000 1.260 66 S CA -1.538 56.778 58.200 0.194 0.000 1.010 66 S CB 1.017 64.419 63.200 0.337 0.000 0.965 66 S HN -0.242 nan 8.310 nan 0.000 0.534 67 P HA 0.067 nan 4.420 nan 0.000 0.266 67 P C 0.301 177.618 177.300 0.029 0.000 1.195 67 P CA -0.209 63.010 63.100 0.199 0.000 0.768 67 P CB 0.108 32.078 31.700 0.450 0.000 0.838 68 Y N 3.612 123.696 120.300 -0.359 0.000 2.062 68 Y HA -0.334 4.212 4.550 -0.007 0.000 0.276 68 Y C 1.568 177.099 175.900 -0.615 0.000 1.189 68 Y CA 1.947 59.589 58.100 -0.765 0.000 1.130 68 Y CB -0.914 37.125 38.460 -0.702 0.000 0.959 68 Y HN 0.363 nan 8.280 nan 0.000 0.499 69 Y N -0.892 119.273 120.300 -0.225 0.000 2.574 69 Y HA -0.242 4.304 4.550 -0.007 0.000 0.294 69 Y C 2.385 178.423 175.900 0.229 0.000 1.142 69 Y CA 0.898 58.852 58.100 -0.244 0.000 1.314 69 Y CB -1.040 37.328 38.460 -0.153 0.000 0.991 69 Y HN 0.500 nan 8.280 nan 0.000 0.555 70 W N 0.529 122.020 121.300 0.318 0.000 2.402 70 W HA -0.192 4.468 4.660 0.001 0.000 0.286 70 W C 1.398 178.058 176.519 0.234 0.000 1.221 70 W CA 1.819 59.309 57.345 0.242 0.000 1.257 70 W CB -0.383 29.160 29.460 0.137 0.000 1.120 70 W HN 0.335 nan 8.180 nan 0.000 0.551 71 H N -1.457 117.554 119.070 -0.098 0.000 2.387 71 H HA -0.235 4.317 4.556 -0.007 0.000 0.299 71 H C 2.002 177.173 175.328 -0.262 0.000 1.099 71 H CA 1.767 57.700 56.048 -0.191 0.000 1.315 71 H CB -0.710 29.015 29.762 -0.061 0.000 1.380 71 H HN 0.123 nan 8.280 nan 0.000 0.513 72 W N 1.038 122.117 121.300 -0.367 0.000 2.358 72 W HA -0.138 4.518 4.660 -0.006 0.000 0.303 72 W C 2.314 178.227 176.519 -1.010 0.000 1.208 72 W CA 0.308 57.290 57.345 -0.605 0.000 1.274 72 W CB -0.642 28.736 29.460 -0.137 0.000 1.138 72 W HN 0.171 nan 8.180 nan 0.000 0.515 73 I N 0.198 120.558 120.570 -0.350 0.000 2.226 73 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 73 I C 2.382 178.200 176.117 -0.498 0.000 1.100 73 I CA 1.404 62.509 61.300 -0.325 0.000 1.374 73 I CB -1.279 36.506 38.000 -0.358 0.000 1.057 73 I HN 0.007 nan 8.210 nan 0.000 0.413 74 R N 0.066 120.119 120.500 -0.744 0.000 2.081 74 R HA -0.142 4.194 4.340 -0.006 0.000 0.235 74 R C 2.263 178.360 176.300 -0.338 0.000 1.131 74 R CA 1.636 57.412 56.100 -0.539 0.000 0.960 74 R CB -1.216 28.768 30.300 -0.526 0.000 0.856 74 R HN 0.314 nan 8.270 nan 0.000 0.436 75 T N 0.082 114.364 114.554 -0.453 0.000 2.904 75 T HA -0.065 4.281 4.350 -0.006 0.000 0.267 75 T C 1.711 176.415 174.700 0.007 0.000 1.059 75 T CA 0.943 62.824 62.100 -0.365 0.000 1.137 75 T CB -0.118 68.311 68.868 -0.731 0.000 0.879 75 T HN 0.331 nan 8.240 nan 0.000 0.467 76 Y N 0.607 120.920 120.300 0.023 0.000 2.145 76 Y HA -0.031 4.515 4.550 -0.007 0.000 0.286 76 Y C 2.369 178.403 175.900 0.225 0.000 1.145 76 Y CA 0.702 58.906 58.100 0.174 0.000 1.148 76 Y CB -0.172 38.347 38.460 0.097 0.000 0.981 76 Y HN 0.187 nan 8.280 nan 0.000 0.507 77 I N -0.559 120.159 120.570 0.248 0.000 2.226 77 I HA -0.335 3.832 4.170 -0.006 0.000 0.245 77 I C 2.436 178.603 176.117 0.083 0.000 1.100 77 I CA 1.716 63.108 61.300 0.153 0.000 1.374 77 I CB -0.515 37.521 38.000 0.059 0.000 1.057 77 I HN 0.302 nan 8.210 nan 0.000 0.413 78 H N 0.705 119.722 119.070 -0.087 0.000 2.289 78 H HA -0.241 4.311 4.556 -0.007 0.000 0.296 78 H C 2.317 177.505 175.328 -0.233 0.000 1.091 78 H CA 2.172 58.081 56.048 -0.231 0.000 1.274 78 H CB -0.063 29.444 29.762 -0.425 0.000 1.364 78 H HN 0.315 nan 8.280 nan 0.000 0.490 79 H N -1.199 117.918 119.070 0.078 0.000 2.470 79 H HA 0.043 4.595 4.556 -0.006 0.000 0.289 79 H C 2.396 177.672 175.328 -0.086 0.000 1.033 79 H CA 0.899 56.964 56.048 0.029 0.000 1.331 79 H CB -0.481 29.424 29.762 0.238 0.000 1.414 79 H HN 0.610 nan 8.280 nan 0.000 0.545 80 G N 0.523 109.394 108.800 0.119 0.000 2.418 80 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.217 80 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.217 80 G C 1.899 176.698 174.900 -0.167 0.000 1.158 80 G CA 0.965 45.989 45.100 -0.126 0.000 0.771 80 G HN 0.254 nan 8.290 nan 0.000 0.545 81 V N 0.647 120.494 119.914 -0.112 0.000 2.379 81 V HA -0.103 4.013 4.120 -0.006 0.000 0.245 81 V C 2.753 178.742 176.094 -0.176 0.000 1.044 81 V CA 1.976 64.195 62.300 -0.133 0.000 1.036 81 V CB -0.453 31.293 31.823 -0.128 0.000 0.664 81 V HN 0.411 nan 8.190 nan 0.000 0.453 82 R N 0.858 121.213 120.500 -0.242 0.000 2.083 82 R HA -0.203 4.133 4.340 -0.006 0.000 0.237 82 R C 2.221 178.436 176.300 -0.142 0.000 1.137 82 R CA 2.282 58.253 56.100 -0.216 0.000 0.951 82 R CB -0.502 29.645 30.300 -0.255 0.000 0.851 82 R HN 0.666 nan 8.270 nan 0.000 0.434 83 T N -3.310 111.147 114.554 -0.162 0.000 3.129 83 T HA 0.186 4.532 4.350 -0.006 0.000 0.251 83 T C 1.207 175.797 174.700 -0.184 0.000 1.117 83 T CA 0.461 62.456 62.100 -0.175 0.000 1.034 83 T CB 0.405 69.122 68.868 -0.252 0.000 0.968 83 T HN 0.493 nan 8.240 nan 0.000 0.526 84 G N 1.818 110.515 108.800 -0.172 0.000 2.160 84 G HA2 -0.302 3.655 3.960 -0.006 0.000 0.251 84 G HA3 -0.302 3.655 3.960 -0.006 0.000 0.251 84 G C 0.670 175.477 174.900 -0.155 0.000 1.008 84 G CA 0.534 45.552 45.100 -0.136 0.000 0.724 84 G HN 0.584 nan 8.290 nan 0.000 0.514 85 K N -0.955 119.295 120.400 -0.249 0.000 2.379 85 K HA 0.302 4.618 4.320 -0.006 0.000 0.194 85 K C 0.677 177.205 176.600 -0.120 0.000 1.031 85 K CA 0.348 56.480 56.287 -0.259 0.000 1.037 85 K CB 0.602 32.740 32.500 -0.604 0.000 0.824 85 K HN 0.361 nan 8.250 nan 0.000 0.516 86 I N 1.510 122.025 120.570 -0.091 0.000 2.466 86 I HA 0.110 4.276 4.170 -0.006 0.000 0.289 86 I C -0.782 175.331 176.117 -0.006 0.000 1.026 86 I CA -0.864 60.440 61.300 0.007 0.000 1.078 86 I CB 1.698 39.743 38.000 0.076 0.000 1.249 86 I HN -0.003 nan 8.210 nan 0.000 0.429 87 D N 6.079 126.484 120.400 0.009 0.000 2.347 87 D HA 0.051 4.687 4.640 -0.006 0.000 0.235 87 D C 0.995 177.306 176.300 0.018 0.000 1.149 87 D CA -0.461 53.541 54.000 0.003 0.000 0.850 87 D CB 1.588 42.389 40.800 0.002 0.000 1.061 87 D HN 0.369 nan 8.370 nan 0.000 0.487 88 L N 5.141 126.371 121.223 0.012 0.000 2.042 88 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 88 L C 1.718 178.606 176.870 0.029 0.000 1.076 88 L CA 1.990 56.844 54.840 0.024 0.000 0.749 88 L CB -0.441 41.625 42.059 0.011 0.000 0.893 88 L HN 0.372 nan 8.230 nan 0.000 0.432 89 E N -0.391 119.820 120.200 0.018 0.000 2.077 89 E HA -0.234 4.112 4.350 -0.006 0.000 0.193 89 E C 2.130 178.744 176.600 0.024 0.000 0.989 89 E CA 1.281 57.692 56.400 0.018 0.000 0.800 89 E CB -0.235 29.469 29.700 0.008 0.000 0.746 89 E HN 0.558 nan 8.360 nan 0.000 0.452 90 E N 0.298 120.511 120.200 0.022 0.000 2.077 90 E HA -0.150 4.196 4.350 -0.006 0.000 0.193 90 E C 1.838 178.466 176.600 0.047 0.000 0.989 90 E CA 0.603 57.017 56.400 0.023 0.000 0.800 90 E CB -0.308 29.403 29.700 0.018 0.000 0.746 90 E HN 0.215 nan 8.360 nan 0.000 0.452 91 L N 1.099 122.359 121.223 0.061 0.000 2.046 91 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 91 L C 1.899 178.827 176.870 0.098 0.000 1.077 91 L CA 2.012 56.907 54.840 0.092 0.000 0.747 91 L CB -0.515 41.601 42.059 0.095 0.000 0.896 91 L HN 0.183 nan 8.230 nan 0.000 0.432 92 E N -0.786 119.459 120.200 0.076 0.000 2.077 92 E HA -0.267 4.079 4.350 -0.006 0.000 0.193 92 E C 2.302 178.945 176.600 0.071 0.000 0.989 92 E CA 1.152 57.596 56.400 0.072 0.000 0.800 92 E CB -0.233 29.498 29.700 0.052 0.000 0.746 92 E HN 0.459 nan 8.360 nan 0.000 0.452 93 R N 1.175 121.708 120.500 0.055 0.000 2.073 93 R HA -0.109 4.227 4.340 -0.006 0.000 0.234 93 R C 2.303 178.645 176.300 0.071 0.000 1.134 93 R CA 1.290 57.417 56.100 0.046 0.000 0.952 93 R CB 0.021 30.330 30.300 0.015 0.000 0.850 93 R HN 0.052 nan 8.270 nan 0.000 0.433 94 R N -0.634 119.915 120.500 0.082 0.000 2.120 94 R HA -0.065 4.271 4.340 -0.006 0.000 0.234 94 R C 2.192 178.633 176.300 0.234 0.000 1.123 94 R CA 1.769 57.946 56.100 0.128 0.000 0.975 94 R CB -0.339 30.060 30.300 0.165 0.000 0.866 94 R HN 0.283 nan 8.270 nan 0.000 0.446 95 T N 0.960 115.636 114.554 0.204 0.000 2.746 95 T HA -0.195 4.152 4.350 -0.006 0.000 0.267 95 T C 1.755 176.549 174.700 0.156 0.000 1.039 95 T CA 1.500 63.724 62.100 0.205 0.000 1.142 95 T CB -0.165 68.791 68.868 0.146 0.000 0.866 95 T HN 0.165 nan 8.240 nan 0.000 0.444 96 Q N 0.197 120.064 119.800 0.111 0.000 2.124 96 Q HA -0.113 4.224 4.340 -0.006 0.000 0.202 96 Q C 1.908 177.945 176.000 0.062 0.000 0.977 96 Q CA 1.480 57.326 55.803 0.072 0.000 0.850 96 Q CB -0.706 28.068 28.738 0.059 0.000 0.901 96 Q HN 0.673 nan 8.270 nan 0.000 0.429 97 Y N -0.357 119.905 120.300 -0.063 0.000 2.128 97 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 97 Y C 1.510 177.308 175.900 -0.171 0.000 1.154 97 Y CA 2.029 60.028 58.100 -0.169 0.000 1.149 97 Y CB -0.547 37.722 38.460 -0.318 0.000 0.976 97 Y HN 0.258 nan 8.280 nan 0.000 0.505 98 Y N -0.304 119.977 120.300 -0.033 0.000 2.509 98 Y HA -0.059 4.486 4.550 -0.008 0.000 0.293 98 Y C 2.474 178.314 175.900 -0.101 0.000 1.133 98 Y CA 0.557 58.590 58.100 -0.110 0.000 1.283 98 Y CB -0.063 38.415 38.460 0.031 0.000 1.001 98 Y HN 0.026 nan 8.280 nan 0.000 0.555 99 R N 0.303 120.836 120.500 0.055 0.000 2.062 99 R HA -0.123 4.214 4.340 -0.006 0.000 0.229 99 R C 1.717 177.996 176.300 -0.034 0.000 1.128 99 R CA 1.557 57.666 56.100 0.015 0.000 0.960 99 R CB -0.161 30.146 30.300 0.010 0.000 0.855 99 R HN 0.467 nan 8.270 nan 0.000 0.432 100 E N 0.067 120.217 120.200 -0.082 0.000 2.285 100 E HA -0.007 4.340 4.350 -0.006 0.000 0.194 100 E C 0.035 176.542 176.600 -0.156 0.000 0.997 100 E CA 0.474 56.812 56.400 -0.104 0.000 0.845 100 E CB 0.220 29.862 29.700 -0.097 0.000 0.782 100 E HN 0.264 nan 8.360 nan 0.000 0.491 101 N N 1.116 119.661 118.700 -0.258 0.000 2.765 101 N HA 0.092 4.828 4.740 -0.006 0.000 0.277 101 N C -2.207 173.242 175.510 -0.102 0.000 1.750 101 N CA -0.839 52.050 53.050 -0.270 0.000 0.827 101 N CB 1.301 39.432 38.487 -0.594 0.000 1.200 101 N HN 0.044 nan 8.380 nan 0.000 0.494 102 P HA -0.088 nan 4.420 nan 0.000 0.219 102 P C 0.209 177.556 177.300 0.078 0.000 1.146 102 P CA 1.245 64.384 63.100 0.064 0.000 0.808 102 P CB 0.513 32.229 31.700 0.027 0.000 0.779 103 D N -0.539 119.892 120.400 0.051 0.000 2.340 103 D HA 0.207 4.843 4.640 -0.006 0.000 0.217 103 D C 0.846 177.204 176.300 0.096 0.000 1.081 103 D CA -0.055 53.982 54.000 0.061 0.000 0.842 103 D CB 0.006 40.828 40.800 0.037 0.000 0.934 103 D HN 0.120 nan 8.370 nan 0.000 0.511 104 A N 2.499 125.398 122.820 0.132 0.000 2.483 104 A HA 0.323 4.640 4.320 -0.006 0.000 0.238 104 A C -1.773 175.989 177.584 0.297 0.000 1.070 104 A CA -0.742 51.408 52.037 0.189 0.000 0.770 104 A CB -0.066 19.007 19.000 0.122 0.000 1.008 104 A HN -0.009 nan 8.150 nan 0.000 0.497 105 P HA 0.310 nan 4.420 nan 0.000 0.273 105 P C -0.554 176.920 177.300 0.290 0.000 1.250 105 P CA -0.220 63.009 63.100 0.215 0.000 0.793 105 P CB 0.554 32.348 31.700 0.156 0.000 1.011 106 L N 1.062 122.406 121.223 0.203 0.000 2.439 106 L HA 0.388 4.724 4.340 -0.006 0.000 0.259 106 L C -1.769 175.209 176.870 0.179 0.000 1.129 106 L CA -2.074 52.879 54.840 0.187 0.000 0.803 106 L CB -0.174 41.939 42.059 0.089 0.000 1.161 106 L HN 0.291 nan 8.230 nan 0.000 0.462 107 P HA 0.040 nan 4.420 nan 0.000 0.268 107 P C -0.901 176.520 177.300 0.202 0.000 1.205 107 P CA -0.291 62.886 63.100 0.128 0.000 0.771 107 P CB 0.327 32.074 31.700 0.078 0.000 0.858 108 E N 3.171 123.469 120.200 0.163 0.000 2.413 108 E HA 0.053 4.399 4.350 -0.006 0.000 0.263 108 E C 0.346 177.085 176.600 0.232 0.000 1.015 108 E CA 0.713 57.210 56.400 0.162 0.000 0.916 108 E CB 0.196 29.943 29.700 0.078 0.000 0.947 108 E HN 0.653 nan 8.360 nan 0.000 0.440 109 H N -0.694 118.388 119.070 0.020 0.000 3.037 109 H HA 0.273 4.825 4.556 -0.006 0.000 0.336 109 H C -0.915 174.420 175.328 0.010 0.000 1.323 109 H CA -1.049 55.007 56.048 0.014 0.000 1.159 109 H CB 0.640 30.410 29.762 0.013 0.000 1.882 109 H HN 0.497 nan 8.280 nan 0.000 0.535 110 E N 1.854 122.055 120.200 0.002 0.000 2.266 110 E HA 0.269 4.615 4.350 -0.006 0.000 0.277 110 E C -0.535 176.050 176.600 -0.025 0.000 1.018 110 E CA -1.006 55.361 56.400 -0.055 0.000 0.840 110 E CB 1.367 31.063 29.700 -0.006 0.000 1.082 110 E HN 0.376 nan 8.360 nan 0.000 0.395 111 Q N 1.812 121.577 119.800 -0.059 0.000 2.368 111 Q HA 0.248 4.585 4.340 -0.006 0.000 0.237 111 Q C -0.663 175.349 176.000 0.020 0.000 0.987 111 Q CA 0.069 55.869 55.803 -0.004 0.000 0.896 111 Q CB 0.978 29.703 28.738 -0.023 0.000 1.241 111 Q HN 0.498 nan 8.270 nan 0.000 0.485 112 K N 2.348 122.769 120.400 0.034 0.000 2.579 112 K HA 0.247 4.563 4.320 -0.006 0.000 0.250 112 K C -1.819 174.799 176.600 0.030 0.000 0.952 112 K CA -1.631 54.672 56.287 0.027 0.000 0.857 112 K CB 2.064 34.579 32.500 0.025 0.000 1.123 112 K HN 0.226 nan 8.250 nan 0.000 0.433 113 P HA -0.269 nan 4.420 nan 0.000 0.218 113 P C 0.901 178.227 177.300 0.044 0.000 1.148 113 P CA 1.409 64.528 63.100 0.032 0.000 0.822 113 P CB 0.365 32.081 31.700 0.025 0.000 0.784 114 E N 0.740 120.964 120.200 0.039 0.000 2.204 114 E HA -0.130 4.217 4.350 -0.006 0.000 0.194 114 E C 2.109 178.757 176.600 0.080 0.000 0.989 114 E CA 0.846 57.278 56.400 0.053 0.000 0.824 114 E CB -1.211 28.508 29.700 0.032 0.000 0.756 114 E HN 0.315 nan 8.360 nan 0.000 0.477 115 L N 0.248 121.505 121.223 0.058 0.000 2.156 115 L HA -0.079 4.257 4.340 -0.006 0.000 0.208 115 L C 2.557 179.501 176.870 0.123 0.000 1.095 115 L CA 0.443 55.326 54.840 0.073 0.000 0.770 115 L CB -0.296 41.777 42.059 0.024 0.000 0.914 115 L HN 0.080 nan 8.230 nan 0.000 0.439 116 I N 0.077 120.701 120.570 0.090 0.000 2.286 116 I HA -0.200 3.967 4.170 -0.006 0.000 0.245 116 I C 2.373 178.546 176.117 0.094 0.000 1.104 116 I CA 1.352 62.702 61.300 0.083 0.000 1.397 116 I CB -0.971 37.067 38.000 0.063 0.000 1.072 116 I HN 0.312 nan 8.210 nan 0.000 0.417 117 E N 0.403 120.662 120.200 0.098 0.000 2.085 117 E HA -0.267 4.079 4.350 -0.006 0.000 0.194 117 E C 2.155 178.821 176.600 0.110 0.000 0.994 117 E CA 1.363 57.819 56.400 0.093 0.000 0.801 117 E CB -0.316 29.437 29.700 0.089 0.000 0.743 117 E HN 0.353 nan 8.360 nan 0.000 0.453 118 F N 1.195 121.145 119.950 0.001 0.000 2.095 118 F HA -0.245 4.278 4.527 -0.006 0.000 0.298 118 F C 2.143 177.924 175.800 -0.031 0.000 1.104 118 F CA 1.151 59.143 58.000 -0.013 0.000 1.232 118 F CB -0.369 38.616 39.000 -0.024 0.000 0.987 118 F HN -0.195 nan 8.300 nan 0.000 0.475 119 V N 1.068 121.011 119.914 0.047 0.000 2.255 119 V HA -0.378 3.738 4.120 -0.006 0.000 0.247 119 V C 2.282 178.303 176.094 -0.122 0.000 1.051 119 V CA 2.324 64.582 62.300 -0.071 0.000 1.018 119 V CB -0.850 30.987 31.823 0.023 0.000 0.641 119 V HN 0.388 nan 8.190 nan 0.000 0.445 120 N N -0.102 118.593 118.700 -0.009 0.000 2.120 120 N HA -0.195 4.541 4.740 -0.006 0.000 0.188 120 N C 1.912 177.456 175.510 0.056 0.000 1.024 120 N CA 1.520 54.625 53.050 0.093 0.000 0.852 120 N CB -0.368 38.218 38.487 0.166 0.000 1.003 120 N HN 0.614 nan 8.380 nan 0.000 0.424 121 Q N 0.451 120.223 119.800 -0.046 0.000 2.050 121 Q HA -0.002 4.335 4.340 -0.006 0.000 0.202 121 Q C 2.125 178.011 176.000 -0.190 0.000 0.980 121 Q CA 1.539 57.291 55.803 -0.084 0.000 0.840 121 Q CB -0.167 28.506 28.738 -0.107 0.000 0.898 121 Q HN 0.397 nan 8.270 nan 0.000 0.424 122 A N 0.377 122.963 122.820 -0.391 0.000 1.898 122 A HA -0.115 4.201 4.320 -0.006 0.000 0.216 122 A C 2.346 179.745 177.584 -0.308 0.000 1.181 122 A CA 1.198 52.968 52.037 -0.445 0.000 0.620 122 A CB -0.622 17.941 19.000 -0.729 0.000 0.819 122 A HN 0.196 nan 8.150 nan 0.000 0.442 123 V N -1.528 118.194 119.914 -0.321 0.000 2.270 123 V HA -0.242 3.874 4.120 -0.006 0.000 0.245 123 V C 2.347 178.187 176.094 -0.423 0.000 1.043 123 V CA 1.968 64.029 62.300 -0.398 0.000 1.014 123 V CB -0.908 30.570 31.823 -0.575 0.000 0.645 123 V HN 0.671 nan 8.190 nan 0.000 0.447 124 Y N 0.569 120.836 120.300 -0.056 0.000 2.448 124 Y HA 0.219 4.766 4.550 -0.006 0.000 0.289 124 Y C 2.382 178.257 175.900 -0.042 0.000 1.114 124 Y CA 0.817 58.896 58.100 -0.036 0.000 1.235 124 Y CB -0.712 37.732 38.460 -0.027 0.000 1.045 124 Y HN 0.243 nan 8.280 nan 0.000 0.554 125 G N -0.919 107.908 108.800 0.046 0.000 2.595 125 G HA2 0.388 4.344 3.960 -0.006 0.000 0.213 125 G HA3 0.388 4.344 3.960 -0.006 0.000 0.213 125 G C 0.804 175.686 174.900 -0.029 0.000 1.141 125 G CA 0.435 45.540 45.100 0.009 0.000 0.806 125 G HN 0.611 nan 8.290 nan 0.000 0.530 126 G N -0.578 108.175 108.800 -0.079 0.000 2.828 126 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.463 126 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.463 126 G C -0.322 174.517 174.900 -0.101 0.000 1.394 126 G CA -0.320 44.729 45.100 -0.086 0.000 0.862 126 G HN 0.736 nan 8.290 nan 0.000 0.540 127 L N 1.759 122.929 121.223 -0.087 0.000 2.637 127 L HA 0.307 4.643 4.340 -0.006 0.000 0.241 127 L C -1.500 175.372 176.870 0.004 0.000 1.398 127 L CA -1.344 53.454 54.840 -0.069 0.000 0.895 127 L CB 1.108 43.064 42.059 -0.172 0.000 1.183 127 L HN 0.579 nan 8.230 nan 0.000 0.497 128 P HA 0.021 nan 4.420 nan 0.000 0.261 128 P C 0.386 177.737 177.300 0.086 0.000 1.183 128 P CA 0.026 63.160 63.100 0.058 0.000 0.761 128 P CB 1.818 33.536 31.700 0.031 0.000 0.785 129 A N 2.707 125.621 122.820 0.157 0.000 2.348 129 A HA 0.157 4.473 4.320 -0.006 0.000 0.224 129 A C 1.061 178.728 177.584 0.137 0.000 1.227 129 A CA 0.041 52.203 52.037 0.208 0.000 0.885 129 A CB -0.387 18.803 19.000 0.317 0.000 0.933 129 A HN 0.675 nan 8.150 nan 0.000 0.506 130 S N 0.789 116.445 115.700 -0.074 0.000 2.564 130 S HA 0.608 5.074 4.470 -0.006 0.000 0.278 130 S C 0.004 174.425 174.600 -0.297 0.000 1.333 130 S CA -0.361 57.478 58.200 -0.602 0.000 1.048 130 S CB 1.078 63.931 63.200 -0.577 0.000 0.900 130 S HN 0.367 nan 8.310 nan 0.000 0.505 131 R N 1.254 121.562 120.500 -0.320 0.000 2.799 131 R HA 0.465 4.802 4.340 -0.006 0.000 0.270 131 R C -0.958 175.249 176.300 -0.155 0.000 1.010 131 R CA -0.681 55.325 56.100 -0.158 0.000 0.916 131 R CB 1.446 31.699 30.300 -0.079 0.000 1.228 131 R HN 0.813 nan 8.270 nan 0.000 0.469 132 E N 0.878 121.021 120.200 -0.093 0.000 2.204 132 E HA 0.472 4.819 4.350 -0.006 0.000 0.276 132 E C -0.371 176.190 176.600 -0.065 0.000 0.974 132 E CA -0.865 55.493 56.400 -0.069 0.000 0.815 132 E CB 2.050 31.727 29.700 -0.038 0.000 1.119 132 E HN 0.369 nan 8.360 nan 0.000 0.393 133 V N -0.605 119.269 119.914 -0.066 0.000 3.102 133 V HA 0.353 4.469 4.120 -0.006 0.000 0.312 133 V C -0.328 175.762 176.094 -0.007 0.000 1.135 133 V CA -0.664 61.599 62.300 -0.063 0.000 1.022 133 V CB 1.986 33.718 31.823 -0.151 0.000 1.056 133 V HN 0.576 nan 8.190 nan 0.000 0.436 134 D N 0.147 120.548 120.400 0.002 0.000 2.249 134 D HA 0.046 4.682 4.640 -0.006 0.000 0.205 134 D C 1.011 177.337 176.300 0.043 0.000 0.962 134 D CA 0.704 54.716 54.000 0.020 0.000 0.860 134 D CB 0.071 40.876 40.800 0.009 0.000 0.955 134 D HN 0.754 nan 8.370 nan 0.000 0.505 135 R N 1.672 122.209 120.500 0.062 0.000 2.441 135 R HA 0.349 4.685 4.340 -0.006 0.000 0.284 135 R C -2.566 173.857 176.300 0.205 0.000 1.070 135 R CA -1.496 54.660 56.100 0.093 0.000 1.047 135 R CB 0.246 30.593 30.300 0.078 0.000 1.016 135 R HN -0.101 nan 8.270 nan 0.000 0.477 136 P HA 0.216 nan 4.420 nan 0.000 0.276 136 P C -2.521 174.637 177.300 -0.237 0.000 1.252 136 P CA -1.845 61.236 63.100 -0.032 0.000 0.802 136 P CB 0.409 32.066 31.700 -0.072 0.000 1.035 137 P HA 0.069 nan 4.420 nan 0.000 0.268 137 P C 0.578 177.662 177.300 -0.360 0.000 1.204 137 P CA 0.070 62.691 63.100 -0.798 0.000 0.768 137 P CB 1.070 32.084 31.700 -1.143 0.000 0.842 138 K N 2.241 122.468 120.400 -0.287 0.000 2.167 138 K HA 0.016 4.333 4.320 -0.006 0.000 0.203 138 K C 0.162 176.277 176.600 -0.807 0.000 1.052 138 K CA 0.874 56.809 56.287 -0.586 0.000 0.956 138 K CB 0.009 32.012 32.500 -0.828 0.000 0.735 138 K HN 0.389 nan 8.250 nan 0.000 0.451 139 F N 0.423 120.296 119.950 -0.128 0.000 2.613 139 F HA 0.390 4.913 4.527 -0.006 0.000 0.342 139 F C -0.258 175.482 175.800 -0.099 0.000 1.066 139 F CA -1.078 56.778 58.000 -0.240 0.000 1.002 139 F CB 1.443 40.094 39.000 -0.582 0.000 1.319 139 F HN -0.219 nan 8.300 nan 0.000 0.495 140 K N -0.823 119.647 120.400 0.117 0.000 2.522 140 K HA 0.430 4.746 4.320 -0.006 0.000 0.275 140 K C -1.493 175.148 176.600 0.068 0.000 1.006 140 K CA -1.061 55.282 56.287 0.093 0.000 0.890 140 K CB 1.545 34.061 32.500 0.027 0.000 1.475 140 K HN 0.575 nan 8.250 nan 0.000 0.441 141 E N -0.093 120.149 120.200 0.069 0.000 2.502 141 E HA 0.051 4.397 4.350 -0.006 0.000 0.261 141 E C 0.665 177.271 176.600 0.010 0.000 0.974 141 E CA 1.819 58.242 56.400 0.039 0.000 0.936 141 E CB 0.199 29.922 29.700 0.039 0.000 0.926 141 E HN 0.885 nan 8.360 nan 0.000 0.459 142 G N 3.323 112.116 108.800 -0.012 0.000 2.241 142 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.244 142 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.244 142 G C -0.086 174.788 174.900 -0.043 0.000 0.998 142 G CA 0.002 45.087 45.100 -0.025 0.000 0.621 142 G HN 0.582 nan 8.290 nan 0.000 0.519 143 D N 0.642 121.015 120.400 -0.045 0.000 2.414 143 D HA 0.429 5.065 4.640 -0.006 0.000 0.242 143 D C 0.544 176.772 176.300 -0.120 0.000 1.129 143 D CA 0.145 54.112 54.000 -0.056 0.000 0.885 143 D CB 1.713 42.501 40.800 -0.020 0.000 1.198 143 D HN 0.180 nan 8.370 nan 0.000 0.437 144 V N 3.129 122.978 119.914 -0.108 0.000 2.383 144 V HA 0.338 4.454 4.120 -0.006 0.000 0.275 144 V C 0.467 176.463 176.094 -0.164 0.000 1.036 144 V CA -0.522 61.696 62.300 -0.136 0.000 0.889 144 V CB 1.232 33.000 31.823 -0.092 0.000 0.985 144 V HN 0.385 nan 8.190 nan 0.000 0.459 145 V N 3.012 122.790 119.914 -0.227 0.000 3.074 145 V HA 0.748 4.864 4.120 -0.006 0.000 0.314 145 V C -0.502 175.513 176.094 -0.132 0.000 1.117 145 V CA -1.168 60.980 62.300 -0.254 0.000 1.014 145 V CB 2.156 33.686 31.823 -0.487 0.000 1.057 145 V HN 0.822 nan 8.190 nan 0.000 0.438 146 R N 1.362 121.812 120.500 -0.083 0.000 2.494 146 R HA 0.509 4.845 4.340 -0.006 0.000 0.305 146 R C -1.663 174.681 176.300 0.074 0.000 0.959 146 R CA -0.660 55.458 56.100 0.028 0.000 0.864 146 R CB 1.678 31.986 30.300 0.013 0.000 1.159 146 R HN 0.836 nan 8.270 nan 0.000 0.446 147 F N 2.633 122.606 119.950 0.039 0.000 2.443 147 F HA 0.110 4.634 4.527 -0.006 0.000 0.353 147 F C 0.769 176.553 175.800 -0.027 0.000 1.101 147 F CA 0.697 58.712 58.000 0.025 0.000 1.226 147 F CB 1.246 40.223 39.000 -0.038 0.000 1.140 147 F HN 0.518 nan 8.300 nan 0.000 0.557 148 S N 2.698 118.298 115.700 -0.166 0.000 2.558 148 S HA -0.005 4.461 4.470 -0.006 0.000 0.287 148 S C 1.017 175.665 174.600 0.080 0.000 1.321 148 S CA 0.126 58.292 58.200 -0.057 0.000 1.048 148 S CB 0.429 63.539 63.200 -0.151 0.000 0.844 148 S HN 0.835 nan 8.310 nan 0.000 0.512 149 T N 1.765 116.340 114.554 0.036 0.000 3.186 149 T HA 0.552 4.898 4.350 -0.006 0.000 0.257 149 T C 0.477 175.183 174.700 0.010 0.000 1.029 149 T CA 0.015 62.132 62.100 0.027 0.000 0.916 149 T CB -0.167 68.708 68.868 0.011 0.000 1.041 149 T HN 0.789 nan 8.240 nan 0.000 0.562 150 A N 1.877 124.699 122.820 0.003 0.000 2.466 150 A HA 0.550 4.866 4.320 -0.006 0.000 0.238 150 A C 0.780 178.358 177.584 -0.010 0.000 1.074 150 A CA -0.252 51.783 52.037 -0.002 0.000 0.774 150 A CB 0.111 19.110 19.000 -0.002 0.000 1.015 150 A HN 0.820 nan 8.150 nan 0.000 0.498 151 S N 1.748 117.444 115.700 -0.007 0.000 2.204 151 S HA 0.457 4.924 4.470 -0.006 0.000 0.147 151 S C -2.404 172.193 174.600 -0.005 0.000 1.711 151 S CA -1.005 57.190 58.200 -0.009 0.000 1.274 151 S CB 0.199 63.397 63.200 -0.003 0.000 1.257 151 S HN 0.687 nan 8.310 nan 0.000 0.404 152 P HA 0.178 nan 4.420 nan 0.000 0.266 152 P C 0.058 177.357 177.300 -0.002 0.000 1.195 152 P CA -0.189 62.899 63.100 -0.020 0.000 0.768 152 P CB 0.968 32.634 31.700 -0.056 0.000 0.838 153 K N 1.147 121.557 120.400 0.016 0.000 2.365 153 K HA 0.106 4.422 4.320 -0.006 0.000 0.197 153 K C 1.445 178.101 176.600 0.093 0.000 1.042 153 K CA 0.473 56.795 56.287 0.058 0.000 0.987 153 K CB 0.086 32.623 32.500 0.061 0.000 0.779 153 K HN 0.597 nan 8.250 nan 0.000 0.484 154 G N 0.042 108.836 108.800 -0.009 0.000 2.531 154 G HA2 0.032 3.988 3.960 -0.006 0.000 0.281 154 G HA3 0.032 3.988 3.960 -0.006 0.000 0.281 154 G C -1.024 173.610 174.900 -0.443 0.000 1.382 154 G CA -0.460 44.527 45.100 -0.188 0.000 1.045 154 G HN 0.182 nan 8.290 nan 0.000 0.533 155 H N -0.691 117.654 119.070 -1.207 0.000 2.815 155 H HA 0.516 5.068 4.556 -0.006 0.000 0.350 155 H C 0.187 175.292 175.328 -0.371 0.000 1.080 155 H CA 0.956 56.515 56.048 -0.816 0.000 1.433 155 H CB 0.674 29.874 29.762 -0.936 0.000 1.432 155 H HN 0.689 nan 8.280 nan 0.000 0.592 156 A N 4.175 126.461 122.820 -0.890 0.000 2.567 156 A HA 0.449 4.765 4.320 -0.006 0.000 0.291 156 A C -1.034 176.310 177.584 -0.401 0.000 1.048 156 A CA -0.987 50.716 52.037 -0.556 0.000 0.661 156 A CB 1.264 20.113 19.000 -0.253 0.000 1.288 156 A HN 0.658 nan 8.150 nan 0.000 0.424 157 R N 0.892 121.371 120.500 -0.035 0.000 3.472 157 R HA 0.265 4.602 4.340 -0.006 0.000 0.322 157 R C -0.751 175.791 176.300 0.404 0.000 1.330 157 R CA -0.053 56.200 56.100 0.255 0.000 1.387 157 R CB 0.046 30.616 30.300 0.449 0.000 1.446 157 R HN 0.565 nan 8.270 nan 0.000 0.628 158 R N 0.539 121.116 120.500 0.127 0.000 2.664 158 R HA 0.349 4.686 4.340 -0.006 0.000 0.281 158 R C -0.170 176.061 176.300 -0.114 0.000 1.383 158 R CA -0.359 55.762 56.100 0.035 0.000 1.563 158 R CB 1.369 31.623 30.300 -0.077 0.000 1.131 158 R HN 0.207 nan 8.270 nan 0.000 0.599 159 A N 1.771 124.493 122.820 -0.162 0.000 2.566 159 A HA -0.055 4.261 4.320 -0.006 0.000 0.245 159 A C 1.107 178.423 177.584 -0.447 0.000 1.056 159 A CA 0.094 51.969 52.037 -0.270 0.000 0.757 159 A CB 0.203 19.001 19.000 -0.335 0.000 0.979 159 A HN 0.773 nan 8.150 nan 0.000 0.508 160 R N 1.265 121.632 120.500 -0.220 0.000 2.139 160 R HA -0.230 4.106 4.340 -0.006 0.000 0.243 160 R C 1.580 177.734 176.300 -0.243 0.000 1.145 160 R CA 2.292 58.277 56.100 -0.191 0.000 0.976 160 R CB -0.484 29.768 30.300 -0.080 0.000 0.866 160 R HN 1.052 nan 8.270 nan 0.000 0.449 161 Y N -0.807 119.310 120.300 -0.304 0.000 2.574 161 Y HA -0.030 4.516 4.550 -0.006 0.000 0.294 161 Y C 1.570 177.076 175.900 -0.656 0.000 1.142 161 Y CA 0.518 58.397 58.100 -0.369 0.000 1.314 161 Y CB -0.147 38.202 38.460 -0.185 0.000 0.991 161 Y HN -0.097 nan 8.280 nan 0.000 0.555 162 V N -1.891 117.243 119.914 -1.299 0.000 3.661 162 V HA 0.312 4.429 4.120 -0.006 0.000 0.271 162 V C 0.913 176.367 176.094 -1.067 0.000 1.315 162 V CA -0.567 60.816 62.300 -1.528 0.000 1.072 162 V CB -0.515 29.909 31.823 -2.331 0.000 0.830 162 V HN 0.139 nan 8.190 nan 0.000 0.443 163 R N 1.608 121.669 120.500 -0.732 0.000 2.538 163 R HA 0.392 4.729 4.340 -0.006 0.000 0.282 163 R C 1.485 177.704 176.300 -0.136 0.000 1.009 163 R CA 0.923 56.870 56.100 -0.254 0.000 1.063 163 R CB 0.096 30.309 30.300 -0.144 0.000 0.945 163 R HN 0.690 nan 8.270 nan 0.000 0.414 164 G N 1.672 110.484 108.800 0.020 0.000 2.189 164 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.267 164 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.267 164 G C -0.025 174.869 174.900 -0.010 0.000 0.975 164 G CA 0.241 45.344 45.100 0.006 0.000 0.644 164 G HN 0.416 nan 8.290 nan 0.000 0.537 165 K N 0.923 121.295 120.400 -0.047 0.000 2.144 165 K HA 0.576 4.892 4.320 -0.006 0.000 0.270 165 K C 0.232 176.952 176.600 0.199 0.000 1.005 165 K CA -0.136 56.139 56.287 -0.019 0.000 0.932 165 K CB 1.088 33.438 32.500 -0.250 0.000 1.021 165 K HN 0.120 nan 8.250 nan 0.000 0.462 166 T N 0.733 115.385 114.554 0.163 0.000 2.829 166 T HA 0.625 4.972 4.350 -0.006 0.000 0.282 166 T C 0.197 174.907 174.700 0.017 0.000 0.990 166 T CA -0.594 61.564 62.100 0.097 0.000 1.028 166 T CB 1.532 70.405 68.868 0.008 0.000 0.951 166 T HN 0.683 nan 8.240 nan 0.000 0.460 167 G N 1.145 109.785 108.800 -0.268 0.000 2.788 167 G HA2 0.646 4.603 3.960 -0.006 0.000 0.293 167 G HA3 0.646 4.603 3.960 -0.006 0.000 0.293 167 G C -1.266 173.352 174.900 -0.470 0.000 1.392 167 G CA -0.664 44.038 45.100 -0.664 0.000 0.810 167 G HN 0.599 nan 8.290 nan 0.000 0.508 168 T N 0.444 114.720 114.554 -0.463 0.000 2.807 168 T HA 0.470 4.816 4.350 -0.006 0.000 0.279 168 T C 0.064 174.607 174.700 -0.263 0.000 0.993 168 T CA -0.295 61.630 62.100 -0.292 0.000 0.970 168 T CB 1.755 70.504 68.868 -0.198 0.000 0.950 168 T HN 0.412 nan 8.240 nan 0.000 0.441 169 V N 4.343 124.138 119.914 -0.198 0.000 2.493 169 V HA 0.016 4.132 4.120 -0.006 0.000 0.292 169 V C 1.247 177.321 176.094 -0.034 0.000 1.016 169 V CA 0.365 62.596 62.300 -0.115 0.000 1.097 169 V CB 0.725 32.484 31.823 -0.106 0.000 0.947 169 V HN 0.855 nan 8.190 nan 0.000 0.479 170 V N 4.084 124.011 119.914 0.022 0.000 2.795 170 V HA 0.212 4.328 4.120 -0.006 0.000 0.243 170 V C 0.634 176.765 176.094 0.062 0.000 1.069 170 V CA 0.988 63.334 62.300 0.076 0.000 1.089 170 V CB -0.009 31.932 31.823 0.197 0.000 0.756 170 V HN 0.889 nan 8.190 nan 0.000 0.471 171 K N -0.589 119.834 120.400 0.038 0.000 2.598 171 K HA 0.319 4.635 4.320 -0.006 0.000 0.271 171 K C -1.680 174.828 176.600 -0.153 0.000 0.947 171 K CA -0.684 55.555 56.287 -0.080 0.000 0.854 171 K CB 1.808 34.183 32.500 -0.208 0.000 1.401 171 K HN 0.270 nan 8.250 nan 0.000 0.415 172 H N 2.528 121.473 119.070 -0.208 0.000 2.519 172 H HA 0.335 4.888 4.556 -0.006 0.000 0.316 172 H C -0.158 174.968 175.328 -0.336 0.000 1.065 172 H CA -0.101 55.792 56.048 -0.260 0.000 1.264 172 H CB 0.725 30.427 29.762 -0.099 0.000 1.413 172 H HN 0.588 nan 8.280 nan 0.000 0.465 173 H N 3.596 122.356 119.070 -0.516 0.000 2.586 173 H HA 0.267 4.820 4.556 -0.006 0.000 0.273 173 H C 1.066 176.202 175.328 -0.320 0.000 0.997 173 H CA 0.546 56.409 56.048 -0.308 0.000 1.177 173 H CB 0.473 30.159 29.762 -0.126 0.000 1.471 173 H HN 0.921 nan 8.280 nan 0.000 0.538 174 G N 0.573 108.918 108.800 -0.757 0.000 2.549 174 G HA2 0.028 3.985 3.960 -0.006 0.000 0.404 174 G HA3 0.028 3.985 3.960 -0.006 0.000 0.404 174 G C -0.803 174.131 174.900 0.057 0.000 1.292 174 G CA -0.477 44.475 45.100 -0.245 0.000 0.935 174 G HN 0.506 nan 8.290 nan 0.000 0.512 175 A N -0.608 122.182 122.820 -0.050 0.000 2.303 175 A HA 0.924 5.240 4.320 -0.006 0.000 0.317 175 A C -0.787 176.672 177.584 -0.209 0.000 1.149 175 A CA -0.156 51.822 52.037 -0.099 0.000 0.822 175 A CB 0.887 19.689 19.000 -0.330 0.000 1.131 175 A HN 1.469 nan 8.150 nan 0.000 0.493 176 Y N -0.260 120.098 120.300 0.097 0.000 2.644 176 Y HA 0.447 4.993 4.550 -0.006 0.000 0.338 176 Y C 0.324 176.399 175.900 0.292 0.000 1.119 176 Y CA -0.907 57.312 58.100 0.197 0.000 1.060 176 Y CB 1.158 39.772 38.460 0.256 0.000 1.294 176 Y HN 0.595 nan 8.280 nan 0.000 0.472 177 I N 2.100 122.911 120.570 0.403 0.000 2.845 177 I HA -0.219 3.947 4.170 -0.006 0.000 0.296 177 I C -0.625 175.648 176.117 0.261 0.000 1.216 177 I CA 0.655 62.117 61.300 0.269 0.000 1.438 177 I CB 0.074 38.199 38.000 0.208 0.000 1.342 177 I HN 0.433 nan 8.210 nan 0.000 0.577 178 Y N 9.747 130.002 120.300 -0.074 0.000 2.383 178 Y HA 0.296 4.843 4.550 -0.006 0.000 0.344 178 Y C -1.939 173.735 175.900 -0.377 0.000 0.986 178 Y CA -2.877 54.987 58.100 -0.393 0.000 1.175 178 Y CB 0.992 39.325 38.460 -0.212 0.000 1.152 178 Y HN 0.384 nan 8.280 nan 0.000 0.511 179 P HA -0.165 nan 4.420 nan 0.000 0.215 179 P C 0.836 177.842 177.300 -0.490 0.000 1.157 179 P CA 2.010 64.802 63.100 -0.512 0.000 0.874 179 P CB 0.467 31.818 31.700 -0.582 0.000 0.790 180 D N -1.624 118.192 120.400 -0.972 0.000 2.265 180 D HA -0.126 4.511 4.640 -0.006 0.000 0.208 180 D C 1.774 177.839 176.300 -0.391 0.000 0.977 180 D CA 1.824 55.413 54.000 -0.685 0.000 0.871 180 D CB -0.682 39.660 40.800 -0.763 0.000 0.925 180 D HN 0.352 nan 8.370 nan 0.000 0.485 181 T N -2.877 111.479 114.554 -0.331 0.000 3.087 181 T HA 0.322 4.668 4.350 -0.006 0.000 0.237 181 T C 2.121 176.781 174.700 -0.066 0.000 0.990 181 T CA 0.482 62.528 62.100 -0.090 0.000 1.160 181 T CB -0.518 68.383 68.868 0.055 0.000 0.923 181 T HN 0.026 nan 8.240 nan 0.000 0.442 182 A N 2.065 124.848 122.820 -0.063 0.000 1.892 182 A HA 0.169 4.485 4.320 -0.006 0.000 0.218 182 A C 2.629 180.196 177.584 -0.028 0.000 1.188 182 A CA 1.962 53.987 52.037 -0.020 0.000 0.631 182 A CB -1.711 17.289 19.000 0.001 0.000 0.822 182 A HN 0.654 nan 8.150 nan 0.000 0.447 183 G N -1.089 107.677 108.800 -0.055 0.000 2.559 183 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.216 183 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.216 183 G C 0.915 175.755 174.900 -0.100 0.000 1.126 183 G CA 0.766 45.787 45.100 -0.132 0.000 0.778 183 G HN 0.546 nan 8.290 nan 0.000 0.543 184 N N 0.293 118.942 118.700 -0.086 0.000 2.275 184 N HA 0.148 4.884 4.740 -0.006 0.000 0.236 184 N C 1.358 176.887 175.510 0.032 0.000 1.154 184 N CA 0.546 53.569 53.050 -0.045 0.000 0.866 184 N CB 0.769 39.185 38.487 -0.118 0.000 1.093 184 N HN 0.276 nan 8.380 nan 0.000 0.515 185 G N 1.147 109.971 108.800 0.040 0.000 2.225 185 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.267 185 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.267 185 G C 0.515 175.430 174.900 0.025 0.000 1.024 185 G CA 0.122 45.247 45.100 0.041 0.000 0.784 185 G HN 0.410 nan 8.290 nan 0.000 0.507 186 L N -0.161 121.071 121.223 0.014 0.000 2.769 186 L HA 0.506 4.842 4.340 -0.006 0.000 0.240 186 L C 1.450 178.335 176.870 0.025 0.000 1.163 186 L CA 0.221 55.072 54.840 0.018 0.000 0.962 186 L CB -0.183 41.885 42.059 0.015 0.000 1.258 186 L HN 1.030 nan 8.230 nan 0.000 0.513 187 G N 0.462 109.277 108.800 0.024 0.000 2.707 187 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.686 187 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.686 187 G C 0.174 175.102 174.900 0.046 0.000 1.315 187 G CA -0.362 44.758 45.100 0.032 0.000 0.832 187 G HN 0.246 nan 8.290 nan 0.000 0.573 188 E N -0.793 119.439 120.200 0.054 0.000 2.106 188 E HA -0.045 4.302 4.350 -0.006 0.000 0.192 188 E C 1.572 178.232 176.600 0.099 0.000 0.984 188 E CA 0.948 57.393 56.400 0.075 0.000 0.806 188 E CB -0.220 29.522 29.700 0.070 0.000 0.750 188 E HN 0.916 nan 8.360 nan 0.000 0.458 189 C N 2.135 121.483 119.300 0.081 0.000 2.861 189 C HA -0.111 4.345 4.460 -0.006 0.000 0.218 189 C C -2.154 172.885 174.990 0.082 0.000 1.428 189 C CA -0.923 58.143 59.018 0.080 0.000 2.251 189 C CB -2.538 25.272 27.740 0.116 0.000 1.469 189 C HN 0.249 nan 8.230 nan 0.000 0.408 190 P HA 0.106 nan 4.420 nan 0.000 0.264 190 P C 0.364 177.654 177.300 -0.016 0.000 1.179 190 P CA 1.149 64.283 63.100 0.057 0.000 0.763 190 P CB 0.485 32.188 31.700 0.005 0.000 0.806 191 E N 1.318 121.552 120.200 0.057 0.000 2.340 191 E HA 0.260 4.606 4.350 -0.006 0.000 0.273 191 E C -0.266 176.392 176.600 0.097 0.000 0.891 191 E CA -0.677 55.723 56.400 -0.001 0.000 0.757 191 E CB 1.128 30.765 29.700 -0.105 0.000 1.231 191 E HN 0.524 nan 8.360 nan 0.000 0.439 192 H N 1.077 120.230 119.070 0.138 0.000 2.871 192 H HA 0.110 4.662 4.556 -0.006 0.000 0.355 192 H C -0.219 175.076 175.328 -0.054 0.000 1.092 192 H CA 0.179 56.272 56.048 0.074 0.000 1.420 192 H CB 0.738 30.538 29.762 0.063 0.000 1.400 192 H HN 0.152 nan 8.280 nan 0.000 0.604 193 L N 4.032 125.190 121.223 -0.109 0.000 2.346 193 L HA 0.344 4.680 4.340 -0.006 0.000 0.276 193 L C -1.535 175.136 176.870 -0.332 0.000 1.006 193 L CA -0.555 54.106 54.840 -0.299 0.000 0.817 193 L CB 0.925 42.748 42.059 -0.394 0.000 1.272 193 L HN 0.400 nan 8.230 nan 0.000 0.421 194 Y N 1.354 121.683 120.300 0.049 0.000 2.524 194 Y HA 0.600 5.146 4.550 -0.006 0.000 0.347 194 Y C 0.047 176.004 175.900 0.095 0.000 1.005 194 Y CA -0.947 57.207 58.100 0.089 0.000 1.025 194 Y CB 2.169 40.688 38.460 0.098 0.000 1.275 194 Y HN 0.439 nan 8.280 nan 0.000 0.460 195 T N 2.769 117.487 114.554 0.274 0.000 2.799 195 T HA 0.602 4.948 4.350 -0.006 0.000 0.286 195 T C -0.684 174.132 174.700 0.194 0.000 0.973 195 T CA -0.538 61.727 62.100 0.276 0.000 1.035 195 T CB 0.721 69.799 68.868 0.351 0.000 0.932 195 T HN 0.348 nan 8.240 nan 0.000 0.469 196 V N 3.849 123.864 119.914 0.169 0.000 2.604 196 V HA 0.537 4.654 4.120 -0.006 0.000 0.305 196 V C 0.135 176.047 176.094 -0.303 0.000 1.043 196 V CA -1.086 61.155 62.300 -0.100 0.000 0.888 196 V CB 1.976 33.712 31.823 -0.144 0.000 0.995 196 V HN 0.714 nan 8.190 nan 0.000 0.429 197 R N 3.147 123.297 120.500 -0.583 0.000 2.265 197 R HA 0.603 4.939 4.340 -0.006 0.000 0.319 197 R C -1.878 173.973 176.300 -0.748 0.000 1.006 197 R CA -0.294 55.354 56.100 -0.754 0.000 0.880 197 R CB 0.775 30.613 30.300 -0.770 0.000 1.077 197 R HN 0.549 nan 8.270 nan 0.000 0.454 198 F N 2.157 121.942 119.950 -0.274 0.000 2.518 198 F HA 0.232 4.755 4.527 -0.006 0.000 0.323 198 F C 0.640 176.346 175.800 -0.157 0.000 1.129 198 F CA -0.760 57.125 58.000 -0.192 0.000 0.920 198 F CB 2.147 41.029 39.000 -0.198 0.000 1.160 198 F HN 0.489 nan 8.300 nan 0.000 0.440 199 T N -0.686 113.883 114.554 0.025 0.000 2.860 199 T HA 0.402 4.749 4.350 -0.006 0.000 0.299 199 T C 1.191 175.902 174.700 0.019 0.000 1.045 199 T CA -0.176 61.937 62.100 0.021 0.000 1.071 199 T CB 1.526 70.398 68.868 0.007 0.000 0.985 199 T HN 0.742 nan 8.240 nan 0.000 0.537 200 A N 1.415 124.278 122.820 0.071 0.000 1.972 200 A HA -0.090 4.227 4.320 -0.006 0.000 0.219 200 A C 2.361 179.986 177.584 0.067 0.000 1.169 200 A CA 1.523 53.634 52.037 0.124 0.000 0.635 200 A CB -0.916 18.244 19.000 0.265 0.000 0.810 200 A HN 0.887 nan 8.150 nan 0.000 0.446 201 Q N -0.542 119.292 119.800 0.057 0.000 2.119 201 Q HA -0.139 4.197 4.340 -0.006 0.000 0.201 201 Q C 1.970 177.959 176.000 -0.017 0.000 0.972 201 Q CA 1.625 57.455 55.803 0.045 0.000 0.847 201 Q CB -0.231 28.530 28.738 0.039 0.000 0.903 201 Q HN 0.780 nan 8.270 nan 0.000 0.433 202 E N 0.666 120.834 120.200 -0.053 0.000 2.072 202 E HA -0.123 4.223 4.350 -0.006 0.000 0.191 202 E C 1.576 178.057 176.600 -0.198 0.000 0.985 202 E CA 1.065 57.417 56.400 -0.079 0.000 0.801 202 E CB -0.175 29.509 29.700 -0.027 0.000 0.750 202 E HN 0.358 nan 8.360 nan 0.000 0.452 203 L N -1.279 119.713 121.223 -0.385 0.000 2.044 203 L HA -0.029 4.308 4.340 -0.006 0.000 0.205 203 L C 1.749 178.144 176.870 -0.793 0.000 1.075 203 L CA 1.245 55.593 54.840 -0.821 0.000 0.747 203 L CB -0.370 40.855 42.059 -1.390 0.000 0.903 203 L HN 0.278 nan 8.230 nan 0.000 0.435 204 W N -0.773 120.525 121.300 -0.003 0.000 3.127 204 W HA 0.461 5.117 4.660 -0.006 0.000 0.344 204 W C 1.301 177.814 176.519 -0.010 0.000 1.151 204 W CA 0.139 57.475 57.345 -0.015 0.000 1.765 204 W CB 0.056 29.502 29.460 -0.023 0.000 1.085 204 W HN 0.202 nan 8.180 nan 0.000 0.596 205 G N 2.447 111.318 108.800 0.119 0.000 2.562 205 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.250 205 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.250 205 G C -0.971 173.989 174.900 0.100 0.000 1.269 205 G CA 0.020 45.170 45.100 0.084 0.000 0.919 205 G HN -0.010 nan 8.290 nan 0.000 0.574 206 P HA -0.039 nan 4.420 nan 0.000 0.219 206 P C 1.095 178.437 177.300 0.071 0.000 1.146 206 P CA 1.924 65.061 63.100 0.062 0.000 0.808 206 P CB -0.083 31.642 31.700 0.041 0.000 0.779 207 E N 0.078 120.330 120.200 0.087 0.000 2.478 207 E HA 0.100 4.447 4.350 -0.006 0.000 0.198 207 E C 1.376 178.026 176.600 0.084 0.000 1.046 207 E CA 0.226 56.664 56.400 0.063 0.000 0.870 207 E CB -0.822 28.902 29.700 0.039 0.000 0.818 207 E HN 0.280 nan 8.360 nan 0.000 0.527 208 G N 0.460 109.366 108.800 0.177 0.000 2.476 208 G HA2 0.035 3.992 3.960 -0.006 0.000 0.269 208 G HA3 0.035 3.992 3.960 -0.006 0.000 0.269 208 G C -0.394 174.593 174.900 0.146 0.000 1.195 208 G CA -0.632 44.618 45.100 0.250 0.000 0.843 208 G HN -0.010 nan 8.290 nan 0.000 0.545 209 D N 1.964 122.447 120.400 0.138 0.000 2.487 209 D HA 0.007 4.643 4.640 -0.006 0.000 0.243 209 D C -0.807 175.547 176.300 0.091 0.000 1.154 209 D CA -1.197 52.856 54.000 0.090 0.000 0.876 209 D CB 1.719 42.570 40.800 0.085 0.000 1.161 209 D HN 0.101 nan 8.370 nan 0.000 0.478 210 P HA -0.108 nan 4.420 nan 0.000 0.225 210 P C 0.292 177.626 177.300 0.056 0.000 1.148 210 P CA 0.693 63.827 63.100 0.056 0.000 0.779 210 P CB 0.407 32.131 31.700 0.041 0.000 0.780 211 N N -0.377 118.360 118.700 0.061 0.000 2.679 211 N HA 0.214 4.950 4.740 -0.006 0.000 0.302 211 N C -1.458 174.099 175.510 0.079 0.000 1.941 211 N CA -0.269 52.818 53.050 0.062 0.000 0.875 211 N CB 0.208 38.724 38.487 0.049 0.000 1.278 211 N HN -0.163 nan 8.380 nan 0.000 0.490 212 S N -0.626 115.133 115.700 0.099 0.000 2.556 212 S HA 0.791 5.258 4.470 -0.006 0.000 0.271 212 S C -1.457 173.229 174.600 0.144 0.000 1.135 212 S CA -0.335 57.942 58.200 0.129 0.000 0.858 212 S CB 1.099 64.382 63.200 0.138 0.000 1.114 212 S HN 0.071 nan 8.310 nan 0.000 0.468 213 S N 1.188 116.998 115.700 0.182 0.000 2.564 213 S HA 0.704 5.170 4.470 -0.006 0.000 0.274 213 S C -1.451 173.298 174.600 0.248 0.000 1.124 213 S CA -0.557 57.738 58.200 0.158 0.000 0.869 213 S CB 1.799 65.053 63.200 0.089 0.000 1.105 213 S HN 0.635 nan 8.310 nan 0.000 0.472 214 V N 2.908 122.946 119.914 0.207 0.000 2.495 214 V HA 0.473 4.589 4.120 -0.006 0.000 0.298 214 V C -1.548 174.717 176.094 0.286 0.000 1.031 214 V CA -0.621 61.880 62.300 0.334 0.000 0.871 214 V CB 1.108 33.142 31.823 0.352 0.000 0.988 214 V HN 0.831 nan 8.190 nan 0.000 0.432 215 Y N 4.275 124.747 120.300 0.287 0.000 2.328 215 Y HA 0.580 5.126 4.550 -0.006 0.000 0.337 215 Y C -0.441 175.677 175.900 0.363 0.000 1.008 215 Y CA -0.665 57.603 58.100 0.281 0.000 1.129 215 Y CB 1.195 39.759 38.460 0.173 0.000 1.185 215 Y HN 0.637 nan 8.280 nan 0.000 0.476 216 Y N 2.308 122.823 120.300 0.358 0.000 2.442 216 Y HA 0.412 4.958 4.550 -0.006 0.000 0.344 216 Y C -0.958 175.114 175.900 0.286 0.000 0.976 216 Y CA -1.258 57.016 58.100 0.291 0.000 1.040 216 Y CB 1.222 39.800 38.460 0.197 0.000 1.228 216 Y HN 0.551 nan 8.280 nan 0.000 0.451 217 D N 4.307 124.620 120.400 -0.145 0.000 2.308 217 D HA 0.332 4.968 4.640 -0.006 0.000 0.251 217 D C -1.067 175.266 176.300 0.055 0.000 1.127 217 D CA 0.318 54.257 54.000 -0.102 0.000 0.876 217 D CB 0.681 41.276 40.800 -0.341 0.000 1.176 217 D HN 0.477 nan 8.370 nan 0.000 0.446 218 C N 3.753 123.175 119.300 0.202 0.000 2.396 218 C HA 0.368 4.825 4.460 -0.006 0.000 0.321 218 C C 0.196 175.262 174.990 0.127 0.000 1.233 218 C CA -1.271 58.008 59.018 0.435 0.000 1.440 218 C CB 0.688 28.784 27.740 0.593 0.000 2.110 218 C HN 0.515 nan 8.230 nan 0.000 0.473 219 W N 1.827 123.042 121.300 -0.141 0.000 2.184 219 W HA 0.134 4.790 4.660 -0.006 0.000 0.338 219 W C 1.419 177.937 176.519 -0.002 0.000 1.257 219 W CA 0.216 57.475 57.345 -0.144 0.000 1.243 219 W CB 0.531 29.786 29.460 -0.342 0.000 1.122 219 W HN 0.930 nan 8.180 nan 0.000 0.585 220 E N 1.884 122.318 120.200 0.391 0.000 2.108 220 E HA -0.252 4.095 4.350 -0.006 0.000 0.203 220 E C -0.726 176.050 176.600 0.294 0.000 1.022 220 E CA 2.162 58.838 56.400 0.460 0.000 0.823 220 E CB -0.690 29.282 29.700 0.453 0.000 0.744 220 E HN 0.118 nan 8.360 nan 0.000 0.456 221 P HA -0.144 nan 4.420 nan 0.000 0.222 221 P C 0.390 177.853 177.300 0.272 0.000 1.147 221 P CA 0.967 64.174 63.100 0.178 0.000 0.790 221 P CB -0.045 31.724 31.700 0.115 0.000 0.780 222 Y N -0.240 120.083 120.300 0.038 0.000 2.421 222 Y HA 0.040 4.586 4.550 -0.006 0.000 0.292 222 Y C 1.561 177.173 175.900 -0.479 0.000 1.136 222 Y CA -0.303 57.609 58.100 -0.314 0.000 1.255 222 Y CB -0.856 37.372 38.460 -0.386 0.000 0.991 222 Y HN 0.032 nan 8.280 nan 0.000 0.552 223 I N -2.391 118.135 120.570 -0.072 0.000 2.785 223 I HA 0.630 4.797 4.170 -0.006 0.000 0.302 223 I C -0.634 175.391 176.117 -0.152 0.000 1.069 223 I CA -1.115 60.060 61.300 -0.209 0.000 1.045 223 I CB 2.659 40.428 38.000 -0.386 0.000 1.236 223 I HN -0.359 nan 8.210 nan 0.000 0.429 224 E N 3.340 123.447 120.200 -0.155 0.000 2.317 224 E HA 0.433 4.779 4.350 -0.006 0.000 0.270 224 E C -1.222 175.341 176.600 -0.061 0.000 0.885 224 E CA -1.032 55.385 56.400 0.028 0.000 0.760 224 E CB 3.129 32.868 29.700 0.064 0.000 1.227 224 E HN 0.624 nan 8.360 nan 0.000 0.434 225 L N 2.143 123.463 121.223 0.161 0.000 2.485 225 L HA -0.011 4.325 4.340 -0.006 0.000 0.275 225 L C 0.457 177.341 176.870 0.023 0.000 1.207 225 L CA 0.653 55.559 54.840 0.110 0.000 0.855 225 L CB 0.619 42.825 42.059 0.244 0.000 1.114 225 L HN 0.460 nan 8.230 nan 0.000 0.485 226 V N 1.737 121.640 119.914 -0.017 0.000 2.950 226 V HA 0.312 4.429 4.120 -0.006 0.000 0.231 226 V C -0.342 175.745 176.094 -0.011 0.000 1.205 226 V CA 0.332 62.620 62.300 -0.019 0.000 1.239 226 V CB 0.253 32.052 31.823 -0.040 0.000 1.050 226 V HN 0.773 nan 8.190 nan 0.000 0.498 227 D N -0.268 120.120 120.400 -0.020 0.000 2.936 227 D HA 0.343 4.979 4.640 -0.006 0.000 0.238 227 D C -0.506 175.788 176.300 -0.010 0.000 1.248 227 D CA 0.086 54.077 54.000 -0.014 0.000 0.903 227 D CB 2.564 43.351 40.800 -0.023 0.000 1.544 227 D HN 0.071 nan 8.370 nan 0.000 0.543 228 T N 0.000 114.555 114.554 0.002 0.000 3.816 228 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 228 T CA 0.000 62.104 62.100 0.006 0.000 1.349 228 T CB 0.000 68.871 68.868 0.006 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658