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 3bbx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 I N -0.108 120.494 120.570 0.054 0.000 3.193 2 I HA 0.947 5.117 4.170 -0.000 0.000 0.318 2 I C -0.889 175.248 176.117 0.032 0.000 1.420 2 I CA 0.013 61.327 61.300 0.024 0.000 0.910 2 I CB 1.699 39.672 38.000 -0.045 0.000 1.277 2 I HN 0.741 nan 8.210 nan 0.000 0.516 3 G N 1.132 109.937 108.800 0.008 0.000 2.489 3 G HA2 0.689 4.649 3.960 -0.000 0.000 0.327 3 G HA3 0.689 4.649 3.960 -0.000 0.000 0.327 3 G C -1.602 173.305 174.900 0.012 0.000 1.189 3 G CA -0.604 44.511 45.100 0.025 0.000 0.962 3 G HN 0.930 nan 8.290 nan 0.000 0.486 4 L N -0.797 120.442 121.223 0.026 0.000 2.342 4 L HA 0.950 5.290 4.340 -0.000 0.000 0.271 4 L C -0.573 176.309 176.870 0.020 0.000 1.008 4 L CA -1.182 53.670 54.840 0.021 0.000 0.818 4 L CB 2.363 44.441 42.059 0.032 0.000 1.296 4 L HN 0.670 nan 8.230 nan 0.000 0.427 5 V N -1.369 118.553 119.914 0.013 0.000 3.023 5 V HA 0.726 4.846 4.120 -0.000 0.000 0.294 5 V C 0.313 176.413 176.094 0.010 0.000 1.324 5 V CA -0.316 61.992 62.300 0.013 0.000 0.979 5 V CB 0.784 32.614 31.823 0.011 0.000 1.093 5 V HN 1.152 nan 8.190 nan 0.000 0.434 6 G N 1.595 110.402 108.800 0.011 0.000 2.321 6 G HA2 0.196 4.156 3.960 -0.000 0.000 0.237 6 G HA3 0.196 4.156 3.960 -0.000 0.000 0.237 6 G C 0.470 175.375 174.900 0.007 0.000 1.282 6 G CA 0.709 45.815 45.100 0.010 0.000 0.886 6 G HN 1.322 nan 8.290 nan 0.000 0.528 7 K N 1.725 122.129 120.400 0.006 0.000 1.965 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.218 7 K C 0.742 177.346 176.600 0.006 0.000 1.048 7 K CA 1.275 57.565 56.287 0.005 0.000 0.960 7 K CB -0.149 32.354 32.500 0.005 0.000 0.732 7 K HN 0.370 nan 8.250 nan 0.000 0.444 8 K N 0.914 121.318 120.400 0.007 0.000 6.281 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.629 8 K C -0.166 176.439 176.600 0.007 0.000 1.517 8 K CA 0.728 57.019 56.287 0.007 0.000 1.607 8 K CB -1.940 30.565 32.500 0.008 0.000 1.837 8 K HN 0.669 nan 8.250 nan 0.000 0.354 9 V N -0.696 119.223 119.914 0.007 0.000 2.905 9 V HA -0.103 4.017 4.120 -0.000 0.000 0.242 9 V C 0.406 176.505 176.094 0.008 0.000 2.576 9 V CA 1.143 63.448 62.300 0.008 0.000 2.208 9 V CB -0.872 30.956 31.823 0.008 0.000 1.391 9 V HN 1.558 nan 8.190 nan 0.000 0.489 10 G N 0.222 109.027 108.800 0.008 0.000 2.742 10 G HA2 0.781 4.741 3.960 -0.000 0.000 0.296 10 G HA3 0.781 4.741 3.960 -0.000 0.000 0.296 10 G C -1.064 173.842 174.900 0.010 0.000 1.436 10 G CA -0.256 44.849 45.100 0.008 0.000 0.928 10 G HN 1.561 nan 8.290 nan 0.000 0.520 11 M N 0.011 119.618 119.600 0.011 0.000 3.262 11 M HA 0.733 5.213 4.480 -0.000 0.000 0.297 11 M C -0.287 176.023 176.300 0.016 0.000 1.356 11 M CA -0.599 54.709 55.300 0.014 0.000 0.757 11 M CB 2.118 34.727 32.600 0.015 0.000 1.851 11 M HN 0.902 nan 8.290 nan 0.000 0.428 12 T N -0.995 113.571 114.554 0.021 0.000 2.804 12 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 12 T C -1.057 173.663 174.700 0.034 0.000 1.099 12 T CA -0.819 61.296 62.100 0.026 0.000 1.011 12 T CB 1.742 70.627 68.868 0.030 0.000 1.291 12 T HN 0.641 nan 8.240 nan 0.000 0.523 13 R N 1.465 121.993 120.500 0.047 0.000 2.738 13 R HA 0.314 4.654 4.340 -0.000 0.000 0.280 13 R C -0.292 176.067 176.300 0.098 0.000 1.456 13 R CA -0.801 55.337 56.100 0.064 0.000 1.612 13 R CB -0.319 30.018 30.300 0.061 0.000 1.286 13 R HN 0.677 nan 8.270 nan 0.000 0.660 14 I N 2.507 123.125 120.570 0.080 0.000 3.269 14 I HA -0.195 3.975 4.170 -0.000 0.000 0.290 14 I C 0.971 177.172 176.117 0.140 0.000 1.217 14 I CA 0.470 61.828 61.300 0.097 0.000 1.384 14 I CB -1.220 36.813 38.000 0.056 0.000 1.476 14 I HN 0.126 nan 8.210 nan 0.000 0.566 15 F N 6.545 126.498 119.950 0.005 0.000 2.586 15 F HA -0.083 4.444 4.527 -0.000 0.000 0.344 15 F C 2.074 177.877 175.800 0.004 0.000 1.188 15 F CA 1.010 59.013 58.000 0.005 0.000 1.359 15 F CB 0.606 39.609 39.000 0.005 0.000 1.129 15 F HN 0.656 nan 8.300 nan 0.000 0.609 16 T N 1.411 115.624 114.554 -0.569 0.000 2.505 16 T HA -0.307 4.043 4.350 -0.000 0.000 0.259 16 T C 0.762 175.322 174.700 -0.234 0.000 1.158 16 T CA 2.087 63.920 62.100 -0.446 0.000 1.190 16 T CB -0.492 67.972 68.868 -0.674 0.000 0.864 16 T HN 0.637 nan 8.240 nan 0.000 0.413 17 E N 0.472 120.530 120.200 -0.237 0.000 2.546 17 E HA 0.325 4.675 4.350 -0.000 0.000 0.227 17 E C -0.860 175.854 176.600 0.189 0.000 1.009 17 E CA -0.381 56.012 56.400 -0.012 0.000 0.813 17 E CB 0.347 30.042 29.700 -0.008 0.000 1.269 17 E HN 0.422 nan 8.360 nan 0.000 0.432 18 D N 0.226 120.746 120.400 0.200 0.000 2.298 18 D HA 0.093 4.733 4.640 -0.000 0.000 0.040 18 D C 0.604 176.998 176.300 0.157 0.000 1.474 18 D CA 1.022 55.163 54.000 0.235 0.000 0.638 18 D CB -0.609 40.432 40.800 0.401 0.000 3.218 18 D HN 0.380 nan 8.370 nan 0.000 0.197 19 G N 0.597 109.511 108.800 0.192 0.000 2.157 19 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 19 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 19 G C 1.297 176.240 174.900 0.071 0.000 0.979 19 G CA 1.601 46.769 45.100 0.114 0.000 0.650 19 G HN 0.993 nan 8.290 nan 0.000 0.529 20 V N -0.365 119.586 119.914 0.062 0.000 2.278 20 V HA -0.099 4.021 4.120 -0.000 0.000 0.251 20 V C 2.056 178.149 176.094 -0.001 0.000 1.062 20 V CA 2.122 64.427 62.300 0.009 0.000 1.038 20 V CB -1.450 30.347 31.823 -0.043 0.000 0.646 20 V HN 1.521 nan 8.190 nan 0.000 0.447 21 S N 0.784 116.483 115.700 -0.001 0.000 2.560 21 S HA 0.350 4.820 4.470 -0.000 0.000 0.323 21 S C -0.026 174.585 174.600 0.018 0.000 1.191 21 S CA 0.154 58.354 58.200 0.001 0.000 1.231 21 S CB 0.249 63.456 63.200 0.012 0.000 1.224 21 S HN 0.497 nan 8.310 nan 0.000 0.545 22 I N 2.816 123.391 120.570 0.009 0.000 3.817 22 I HA 0.332 4.502 4.170 -0.000 0.000 0.325 22 I C -2.552 173.570 176.117 0.007 0.000 1.550 22 I CA -2.300 59.008 61.300 0.012 0.000 1.100 22 I CB 0.295 38.302 38.000 0.011 0.000 1.216 22 I HN 0.401 nan 8.210 nan 0.000 0.481 23 P HA -0.038 nan 4.420 nan 0.000 0.282 23 P C -0.816 176.487 177.300 0.004 0.000 1.294 23 P CA 0.259 63.361 63.100 0.002 0.000 0.852 23 P CB 0.397 32.098 31.700 0.002 0.000 1.287 24 V N -1.320 118.596 119.914 0.003 0.000 2.577 24 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 24 V C -0.891 175.205 176.094 0.003 0.000 1.052 24 V CA -0.509 61.793 62.300 0.004 0.000 0.891 24 V CB 0.943 32.767 31.823 0.002 0.000 1.017 24 V HN 0.625 nan 8.190 nan 0.000 0.436 25 T N 4.418 118.975 114.554 0.006 0.000 2.822 25 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 25 T C 0.217 174.920 174.700 0.005 0.000 0.991 25 T CA 0.353 62.457 62.100 0.007 0.000 1.176 25 T CB 0.444 69.317 68.868 0.009 0.000 0.951 25 T HN 1.531 nan 8.240 nan 0.000 0.526 26 V N 1.776 121.692 119.914 0.003 0.000 2.384 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.257 26 V C 0.393 176.489 176.094 0.003 0.000 0.969 26 V CA -1.189 61.112 62.300 0.001 0.000 0.910 26 V CB -0.338 31.481 31.823 -0.006 0.000 1.150 26 V HN 0.933 nan 8.190 nan 0.000 0.481 27 I N 2.286 122.861 120.570 0.008 0.000 3.311 27 I HA -0.082 4.088 4.170 -0.000 0.000 0.304 27 I C 0.802 176.927 176.117 0.012 0.000 1.245 27 I CA 0.953 62.260 61.300 0.012 0.000 1.369 27 I CB 0.138 38.146 38.000 0.013 0.000 1.433 27 I HN 0.581 nan 8.210 nan 0.000 0.525 28 E N 7.159 127.368 120.200 0.014 0.000 1.932 28 E HA 0.145 4.495 4.350 -0.000 0.000 0.259 28 E C -0.617 175.999 176.600 0.027 0.000 1.099 28 E CA -0.369 56.040 56.400 0.015 0.000 0.970 28 E CB 0.523 30.228 29.700 0.008 0.000 1.143 28 E HN 0.417 nan 8.360 nan 0.000 0.441 29 V N 2.036 121.966 119.914 0.027 0.000 2.488 29 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 29 V C 0.847 176.964 176.094 0.039 0.000 1.046 29 V CA -1.130 61.189 62.300 0.032 0.000 0.986 29 V CB 0.690 32.529 31.823 0.028 0.000 0.989 29 V HN 0.377 nan 8.190 nan 0.000 0.475 30 E N 4.888 125.115 120.200 0.046 0.000 2.533 30 E HA 0.199 4.549 4.350 -0.000 0.000 0.269 30 E C 0.192 176.824 176.600 0.053 0.000 1.234 30 E CA 0.683 57.115 56.400 0.053 0.000 1.086 30 E CB 0.086 29.818 29.700 0.054 0.000 1.016 30 E HN 1.085 nan 8.360 nan 0.000 0.479 31 A N 0.539 123.394 122.820 0.059 0.000 2.858 31 A HA 0.591 4.911 4.320 -0.000 0.000 0.232 31 A C -0.653 176.969 177.584 0.065 0.000 1.258 31 A CA -0.541 51.534 52.037 0.063 0.000 0.909 31 A CB 0.804 19.844 19.000 0.066 0.000 1.491 31 A HN 0.695 nan 8.150 nan 0.000 0.472 32 N N -0.298 118.445 118.700 0.071 0.000 2.648 32 N HA 0.272 5.012 4.740 -0.000 0.000 0.261 32 N C 0.301 175.845 175.510 0.056 0.000 1.138 32 N CA -0.517 52.575 53.050 0.070 0.000 0.804 32 N CB 1.497 40.044 38.487 0.100 0.000 1.237 32 N HN 0.678 nan 8.380 nan 0.000 0.532 33 R N 0.525 121.048 120.500 0.038 0.000 0.587 33 R HA 0.212 4.552 4.340 -0.000 0.000 0.048 33 R C 0.963 177.262 176.300 -0.001 0.000 0.448 33 R CA -0.230 55.881 56.100 0.019 0.000 2.164 33 R CB -0.674 29.636 30.300 0.017 0.000 0.482 33 R HN 0.061 nan 8.270 nan 0.000 0.806 34 V N -0.604 119.302 119.914 -0.014 0.000 0.595 34 V HA -0.260 3.860 4.120 -0.000 0.000 0.063 34 V C -0.232 175.832 176.094 -0.049 0.000 2.679 34 V CA 2.496 64.777 62.300 -0.032 0.000 3.697 34 V CB -1.378 30.416 31.823 -0.047 0.000 1.169 34 V HN 0.925 nan 8.190 nan 0.000 1.121 35 T N 2.493 117.017 114.554 -0.050 0.000 2.749 35 T HA 0.730 5.080 4.350 -0.000 0.000 0.287 35 T C -0.510 174.100 174.700 -0.150 0.000 0.970 35 T CA 0.195 62.254 62.100 -0.068 0.000 0.980 35 T CB 1.587 70.450 68.868 -0.009 0.000 0.924 35 T HN 0.898 nan 8.240 nan 0.000 0.456 36 Q N 1.301 120.991 119.800 -0.184 0.000 2.874 36 Q HA 0.727 5.067 4.340 -0.000 0.000 0.303 36 Q C -1.356 174.496 176.000 -0.247 0.000 0.876 36 Q CA -1.083 54.542 55.803 -0.296 0.000 0.765 36 Q CB 0.365 28.962 28.738 -0.235 0.000 1.478 36 Q HN 0.606 nan 8.270 nan 0.000 0.434 37 V N -2.938 116.797 119.914 -0.298 0.000 3.130 37 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 37 V C -0.623 175.319 176.094 -0.255 0.000 1.413 37 V CA -0.276 61.889 62.300 -0.225 0.000 1.053 37 V CB 1.581 33.291 31.823 -0.187 0.000 1.075 37 V HN 1.184 nan 8.190 nan 0.000 0.465 38 K N -0.138 120.136 120.400 -0.210 0.000 3.399 38 K HA 0.473 4.793 4.320 -0.000 0.000 0.266 38 K C 0.383 176.883 176.600 -0.166 0.000 1.604 38 K CA 0.607 56.748 56.287 -0.244 0.000 1.249 38 K CB -0.238 32.113 32.500 -0.248 0.000 2.455 38 K HN 0.537 nan 8.250 nan 0.000 0.543 39 D N 0.035 120.359 120.400 -0.127 0.000 2.479 39 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 39 D C -0.290 175.976 176.300 -0.056 0.000 1.104 39 D CA -0.147 53.806 54.000 -0.079 0.000 0.849 39 D CB 0.550 41.308 40.800 -0.070 0.000 1.072 39 D HN 0.064 nan 8.370 nan 0.000 0.502 40 L N 1.440 122.625 121.223 -0.063 0.000 2.415 40 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 40 L C -0.217 176.633 176.870 -0.034 0.000 1.244 40 L CA -0.179 54.634 54.840 -0.044 0.000 1.113 40 L CB -1.217 40.814 42.059 -0.046 0.000 1.352 40 L HN 0.142 nan 8.230 nan 0.000 0.433 41 A N 3.721 126.529 122.820 -0.021 0.000 2.238 41 A HA -0.102 4.218 4.320 -0.000 0.000 0.273 41 A C 0.337 177.921 177.584 0.000 0.000 1.399 41 A CA 0.918 52.951 52.037 -0.006 0.000 0.723 41 A CB -2.113 16.886 19.000 -0.002 0.000 1.170 41 A HN 1.139 nan 8.150 nan 0.000 0.336 42 N N -0.662 118.042 118.700 0.007 0.000 3.199 42 N HA 0.058 4.798 4.740 -0.000 0.000 0.347 42 N C -0.189 175.337 175.510 0.027 0.000 1.298 42 N CA 0.129 53.195 53.050 0.026 0.000 0.837 42 N CB -0.168 38.309 38.487 -0.016 0.000 1.934 42 N HN 0.531 nan 8.380 nan 0.000 0.373 43 D N 0.025 120.440 120.400 0.025 0.000 2.736 43 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 43 D C 1.137 177.432 176.300 -0.008 0.000 1.348 43 D CA 0.874 54.897 54.000 0.038 0.000 1.160 43 D CB -0.476 40.383 40.800 0.098 0.000 0.928 43 D HN 0.603 nan 8.370 nan 0.000 0.228 44 G N -1.032 107.734 108.800 -0.056 0.000 3.414 44 G HA2 0.277 4.237 3.960 -0.000 0.000 0.196 44 G HA3 0.277 4.237 3.960 -0.000 0.000 0.196 44 G C 0.546 175.348 174.900 -0.164 0.000 1.486 44 G CA -0.098 44.989 45.100 -0.022 0.000 0.811 44 G HN 0.222 nan 8.290 nan 0.000 0.704 45 Y N 0.828 120.985 120.300 -0.239 0.000 2.228 45 Y HA 0.192 4.742 4.550 -0.000 0.000 0.267 45 Y C 1.653 177.296 175.900 -0.429 0.000 1.072 45 Y CA 1.744 59.697 58.100 -0.245 0.000 1.068 45 Y CB -0.285 38.108 38.460 -0.113 0.000 1.015 45 Y HN 0.723 nan 8.280 nan 0.000 0.474 46 R N -0.019 120.259 120.500 -0.370 0.000 3.927 46 R HA 0.030 4.370 4.340 -0.000 0.000 0.474 46 R C -1.569 174.458 176.300 -0.456 0.000 0.243 46 R CA 0.274 56.015 56.100 -0.597 0.000 1.488 46 R CB -1.518 28.128 30.300 -1.090 0.000 1.110 46 R HN 0.847 nan 8.270 nan 0.000 0.513 47 A N 2.452 124.968 122.820 -0.507 0.000 2.508 47 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 47 A C -0.562 176.923 177.584 -0.164 0.000 1.036 47 A CA -0.435 51.429 52.037 -0.288 0.000 0.957 47 A CB 0.741 19.681 19.000 -0.100 0.000 1.428 47 A HN 0.705 nan 8.150 nan 0.000 0.393 48 I N 1.372 121.876 120.570 -0.109 0.000 2.779 48 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 48 I C 0.425 176.624 176.117 0.137 0.000 1.134 48 I CA 0.635 62.044 61.300 0.182 0.000 1.398 48 I CB 1.103 39.245 38.000 0.236 0.000 1.404 48 I HN 0.789 nan 8.210 nan 0.000 0.587 49 Q N 5.809 125.712 119.800 0.172 0.000 2.315 49 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 49 Q C -2.095 173.973 176.000 0.113 0.000 1.053 49 Q CA -0.737 55.138 55.803 0.120 0.000 0.817 49 Q CB 2.105 30.907 28.738 0.106 0.000 1.326 49 Q HN 0.448 nan 8.270 nan 0.000 0.423 50 V N 0.253 120.224 119.914 0.096 0.000 2.752 50 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 50 V C -1.037 175.097 176.094 0.067 0.000 1.133 50 V CA -0.574 61.776 62.300 0.084 0.000 0.919 50 V CB 1.696 33.578 31.823 0.099 0.000 1.026 50 V HN 0.801 nan 8.190 nan 0.000 0.429 51 T N 2.087 116.672 114.554 0.051 0.000 3.293 51 T HA 0.799 5.149 4.350 -0.000 0.000 0.320 51 T C -0.504 174.214 174.700 0.030 0.000 0.995 51 T CA -0.403 61.722 62.100 0.041 0.000 1.041 51 T CB 1.622 70.514 68.868 0.041 0.000 1.058 51 T HN 1.199 nan 8.240 nan 0.000 0.453 52 T N 0.935 115.502 114.554 0.023 0.000 2.752 52 T HA 0.471 4.821 4.350 -0.000 0.000 0.309 52 T C -0.534 174.171 174.700 0.009 0.000 1.863 52 T CA -0.195 61.914 62.100 0.015 0.000 1.000 52 T CB 0.610 69.486 68.868 0.014 0.000 1.902 52 T HN 0.851 nan 8.240 nan 0.000 0.519 53 G N 1.478 110.281 108.800 0.005 0.000 3.860 53 G HA2 0.579 4.539 3.960 -0.000 0.000 0.269 53 G HA3 0.579 4.539 3.960 -0.000 0.000 0.269 53 G C 0.407 175.304 174.900 -0.005 0.000 1.112 53 G CA 0.310 45.410 45.100 -0.000 0.000 1.674 53 G HN 0.981 nan 8.290 nan 0.000 0.628 54 A N 1.437 124.252 122.820 -0.008 0.000 2.477 54 A HA 0.343 4.663 4.320 -0.000 0.000 0.246 54 A C 0.775 178.348 177.584 -0.018 0.000 1.078 54 A CA -0.181 51.849 52.037 -0.012 0.000 0.770 54 A CB 0.325 19.317 19.000 -0.015 0.000 1.011 54 A HN 0.523 nan 8.150 nan 0.000 0.494 55 K N 2.427 122.818 120.400 -0.015 0.000 2.165 55 K HA 0.015 4.335 4.320 -0.000 0.000 0.270 55 K C 0.379 176.965 176.600 -0.024 0.000 1.091 55 K CA 0.040 56.317 56.287 -0.017 0.000 1.019 55 K CB 0.248 32.740 32.500 -0.012 0.000 1.101 55 K HN 0.669 nan 8.250 nan 0.000 0.397 56 K N 1.182 121.562 120.400 -0.033 0.000 2.360 56 K HA -0.196 4.124 4.320 -0.000 0.000 0.201 56 K C 1.610 178.188 176.600 -0.036 0.000 1.046 56 K CA 1.305 57.565 56.287 -0.045 0.000 0.940 56 K CB -0.367 32.098 32.500 -0.059 0.000 0.748 56 K HN 0.452 nan 8.250 nan 0.000 0.465 57 A N 1.703 124.507 122.820 -0.027 0.000 1.835 57 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 57 A C 0.487 178.059 177.584 -0.020 0.000 1.199 57 A CA 1.497 53.520 52.037 -0.023 0.000 0.615 57 A CB -0.731 18.258 19.000 -0.017 0.000 0.838 57 A HN 0.725 nan 8.150 nan 0.000 0.444 58 N N -4.062 114.627 118.700 -0.017 0.000 2.493 58 N HA 0.621 5.361 4.740 -0.000 0.000 0.279 58 N C -0.359 175.144 175.510 -0.011 0.000 1.082 58 N CA -0.747 52.295 53.050 -0.014 0.000 0.963 58 N CB 2.158 40.638 38.487 -0.012 0.000 1.627 58 N HN 0.130 nan 8.380 nan 0.000 0.499 59 R N 1.213 121.707 120.500 -0.010 0.000 2.557 59 R HA 0.001 4.341 4.340 -0.000 0.000 0.028 59 R C -1.515 174.782 176.300 -0.006 0.000 0.822 59 R CA 1.509 57.605 56.100 -0.008 0.000 3.330 59 R CB -0.770 29.525 30.300 -0.008 0.000 0.820 59 R HN 0.621 nan 8.270 nan 0.000 0.560 60 V N 1.262 121.171 119.914 -0.008 0.000 2.427 60 V HA 0.746 4.866 4.120 -0.000 0.000 0.286 60 V C 0.642 176.733 176.094 -0.004 0.000 1.034 60 V CA -0.048 62.250 62.300 -0.004 0.000 0.893 60 V CB 1.674 33.495 31.823 -0.003 0.000 0.982 60 V HN 0.379 nan 8.190 nan 0.000 0.452 61 T N 3.344 117.899 114.554 0.002 0.000 3.571 61 T HA 0.121 4.471 4.350 -0.000 0.000 0.217 61 T C 1.726 176.435 174.700 0.016 0.000 0.925 61 T CA 0.470 62.572 62.100 0.004 0.000 1.376 61 T CB -0.173 68.696 68.868 0.002 0.000 1.375 61 T HN 0.791 nan 8.240 nan 0.000 0.404 62 K N 2.082 122.495 120.400 0.021 0.000 2.107 62 K HA -0.160 4.160 4.320 -0.000 0.000 0.211 62 K C -0.799 175.832 176.600 0.051 0.000 1.049 62 K CA 1.773 58.080 56.287 0.034 0.000 0.927 62 K CB -2.333 30.184 32.500 0.028 0.000 0.714 62 K HN 0.367 nan 8.250 nan 0.000 0.452 63 P HA -0.171 nan 4.420 nan 0.000 0.215 63 P C 1.629 178.985 177.300 0.093 0.000 1.153 63 P CA 1.635 64.774 63.100 0.065 0.000 0.853 63 P CB 0.006 31.732 31.700 0.044 0.000 0.788 64 E N 0.697 120.930 120.200 0.055 0.000 2.085 64 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 64 E C 2.091 178.773 176.600 0.137 0.000 0.994 64 E CA 1.692 58.118 56.400 0.042 0.000 0.801 64 E CB -0.884 28.808 29.700 -0.014 0.000 0.743 64 E HN 0.138 nan 8.360 nan 0.000 0.453 65 A N 0.163 123.049 122.820 0.109 0.000 1.968 65 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 65 A C 2.409 180.113 177.584 0.200 0.000 1.169 65 A CA 1.327 53.449 52.037 0.141 0.000 0.638 65 A CB -1.040 18.009 19.000 0.082 0.000 0.812 65 A HN 0.428 nan 8.150 nan 0.000 0.446 66 G N -1.425 107.471 108.800 0.159 0.000 2.471 66 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 66 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 66 G C 1.484 176.487 174.900 0.173 0.000 1.125 66 G CA 1.124 46.310 45.100 0.143 0.000 0.775 66 G HN 0.757 nan 8.290 nan 0.000 0.548 67 H N -0.334 118.805 119.070 0.114 0.000 2.529 67 H HA 0.092 4.648 4.556 -0.000 0.000 0.277 67 H C 1.740 177.169 175.328 0.168 0.000 0.999 67 H CA 0.021 56.139 56.048 0.116 0.000 1.256 67 H CB -0.345 29.477 29.762 0.099 0.000 1.402 67 H HN 0.388 nan 8.280 nan 0.000 0.566 68 F N 1.832 121.821 119.950 0.064 0.000 2.494 68 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 68 F C 1.549 177.294 175.800 -0.092 0.000 1.106 68 F CA 0.353 58.354 58.000 0.002 0.000 1.452 68 F CB -0.041 38.992 39.000 0.056 0.000 1.085 68 F HN 0.236 nan 8.300 nan 0.000 0.569 69 A N 1.596 124.301 122.820 -0.193 0.000 3.110 69 A HA 0.019 4.339 4.320 -0.000 0.000 0.265 69 A C 0.692 178.099 177.584 -0.295 0.000 1.962 69 A CA 0.075 51.954 52.037 -0.263 0.000 1.493 69 A CB -1.095 17.830 19.000 -0.124 0.000 0.941 69 A HN 0.446 nan 8.150 nan 0.000 0.610 70 K N -1.825 118.335 120.400 -0.400 0.000 3.393 70 K HA -0.170 4.150 4.320 -0.000 0.000 0.272 70 K C 0.135 176.598 176.600 -0.229 0.000 1.004 70 K CA 0.966 57.084 56.287 -0.282 0.000 0.764 70 K CB -1.869 30.501 32.500 -0.215 0.000 1.373 70 K HN 1.227 nan 8.250 nan 0.000 0.458 71 A N -0.690 121.941 122.820 -0.316 0.000 2.548 71 A HA 0.942 5.262 4.320 -0.000 0.000 0.262 71 A C -0.013 177.511 177.584 -0.100 0.000 1.271 71 A CA -0.219 51.611 52.037 -0.344 0.000 0.839 71 A CB 1.786 20.345 19.000 -0.734 0.000 1.381 71 A HN 0.664 nan 8.150 nan 0.000 0.468 72 G N -1.216 107.747 108.800 0.272 0.000 2.684 72 G HA2 0.637 4.597 3.960 -0.000 0.000 0.289 72 G HA3 0.637 4.597 3.960 -0.000 0.000 0.289 72 G C -0.863 174.285 174.900 0.414 0.000 1.416 72 G CA 0.189 45.541 45.100 0.420 0.000 1.235 72 G HN 1.883 nan 8.290 nan 0.000 0.576 73 V N -0.302 119.694 119.914 0.138 0.000 3.585 73 V HA -0.197 3.923 4.120 -0.000 0.000 0.489 73 V C 0.120 176.100 176.094 -0.191 0.000 0.682 73 V CA 0.886 63.135 62.300 -0.085 0.000 2.013 73 V CB -0.539 31.291 31.823 0.011 0.000 2.442 73 V HN 1.197 nan 8.190 nan 0.000 0.504 74 E N 3.943 123.899 120.200 -0.405 0.000 2.194 74 E HA 0.702 5.052 4.350 -0.000 0.000 0.284 74 E C 0.407 176.961 176.600 -0.078 0.000 1.035 74 E CA 0.549 56.808 56.400 -0.235 0.000 0.836 74 E CB 1.536 31.073 29.700 -0.272 0.000 1.070 74 E HN 0.912 nan 8.360 nan 0.000 0.401 75 A N 3.487 126.303 122.820 -0.006 0.000 3.699 75 A HA 0.734 5.054 4.320 -0.000 0.000 0.167 75 A C 1.023 178.613 177.584 0.010 0.000 1.780 75 A CA 0.269 52.309 52.037 0.006 0.000 1.483 75 A CB -0.740 18.276 19.000 0.027 0.000 1.720 75 A HN 0.690 nan 8.150 nan 0.000 0.671 76 G N -0.782 108.030 108.800 0.019 0.000 3.022 76 G HA2 0.389 4.349 3.960 -0.000 0.000 0.157 76 G HA3 0.389 4.349 3.960 -0.000 0.000 0.157 76 G C 0.358 175.272 174.900 0.024 0.000 1.691 76 G CA -0.188 44.922 45.100 0.017 0.000 1.079 76 G HN 0.762 nan 8.290 nan 0.000 0.549 77 R N 0.315 120.827 120.500 0.021 0.000 2.438 77 R HA 0.420 4.760 4.340 -0.000 0.000 0.287 77 R C 0.137 176.458 176.300 0.034 0.000 1.077 77 R CA 0.023 56.134 56.100 0.019 0.000 1.034 77 R CB 0.400 30.703 30.300 0.005 0.000 0.993 77 R HN 0.436 nan 8.270 nan 0.000 0.459 78 G N 4.595 113.419 108.800 0.040 0.000 2.356 78 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 78 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 78 G C -0.445 174.491 174.900 0.061 0.000 1.145 78 G CA -0.723 44.423 45.100 0.076 0.000 0.850 78 G HN 0.477 nan 8.290 nan 0.000 0.487 79 L N 0.242 121.538 121.223 0.121 0.000 2.286 79 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 79 L C -0.454 176.626 176.870 0.349 0.000 1.012 79 L CA -1.146 53.775 54.840 0.135 0.000 0.818 79 L CB 1.895 44.019 42.059 0.108 0.000 1.337 79 L HN 0.429 nan 8.230 nan 0.000 0.438 80 W N -0.235 121.078 121.300 0.020 0.000 2.941 80 W HA 0.569 5.229 4.660 -0.000 0.000 0.352 80 W C 0.271 176.807 176.519 0.028 0.000 1.368 80 W CA -0.237 57.110 57.345 0.004 0.000 1.232 80 W CB 0.971 30.413 29.460 -0.031 0.000 1.586 80 W HN 0.354 nan 8.180 nan 0.000 0.649 81 E N -0.998 119.303 120.200 0.168 0.000 2.378 81 E HA 0.548 4.898 4.350 -0.000 0.000 0.173 81 E C -1.303 175.345 176.600 0.080 0.000 0.853 81 E CA -0.643 55.842 56.400 0.142 0.000 0.866 81 E CB 1.639 31.387 29.700 0.079 0.000 2.077 81 E HN 0.178 nan 8.360 nan 0.000 0.408 82 F N -0.691 119.277 119.950 0.031 0.000 3.360 82 F HA 0.339 4.866 4.527 -0.000 0.000 0.327 82 F C 0.080 175.830 175.800 -0.082 0.000 1.186 82 F CA -0.743 57.267 58.000 0.016 0.000 0.903 82 F CB 1.038 40.039 39.000 0.001 0.000 1.533 82 F HN 0.061 nan 8.300 nan 0.000 0.515 83 R N 0.833 121.340 120.500 0.013 0.000 2.863 83 R HA 0.430 4.770 4.340 -0.000 0.000 0.273 83 R C -0.062 176.087 176.300 -0.251 0.000 1.057 83 R CA 1.099 56.820 56.100 -0.631 0.000 1.191 83 R CB 0.378 30.059 30.300 -1.031 0.000 1.104 83 R HN 0.776 nan 8.270 nan 0.000 0.519 84 L N -0.634 120.438 121.223 -0.253 0.000 4.718 84 L HA 0.169 4.509 4.340 -0.000 0.000 0.563 84 L C -0.490 176.352 176.870 -0.046 0.000 0.665 84 L CA 1.066 55.851 54.840 -0.091 0.000 2.346 84 L CB -0.818 41.231 42.059 -0.016 0.000 1.882 84 L HN 0.799 nan 8.230 nan 0.000 0.511 85 A N 0.535 123.337 122.820 -0.029 0.000 2.381 85 A HA -0.044 4.276 4.320 -0.000 0.000 0.283 85 A C 0.292 177.907 177.584 0.052 0.000 1.419 85 A CA 1.329 53.401 52.037 0.057 0.000 0.727 85 A CB -1.946 17.074 19.000 0.033 0.000 1.152 85 A HN 0.742 nan 8.150 nan 0.000 0.366 86 E N 0.171 120.414 120.200 0.070 0.000 2.601 86 E HA 0.688 5.038 4.350 -0.000 0.000 0.250 86 E C 1.279 177.908 176.600 0.049 0.000 1.099 86 E CA 0.106 56.539 56.400 0.054 0.000 0.968 86 E CB 1.377 31.109 29.700 0.054 0.000 1.290 86 E HN 0.839 nan 8.360 nan 0.000 0.505 87 G N -0.222 108.602 108.800 0.041 0.000 2.514 87 G HA2 0.202 4.162 3.960 -0.000 0.000 0.245 87 G HA3 0.202 4.162 3.960 -0.000 0.000 0.245 87 G C -0.058 174.866 174.900 0.040 0.000 1.488 87 G CA 0.200 45.325 45.100 0.042 0.000 1.063 87 G HN 0.510 nan 8.290 nan 0.000 0.557 88 E N -2.962 117.268 120.200 0.050 0.000 2.238 88 E HA 0.022 4.372 4.350 -0.000 0.000 0.252 88 E C -0.261 176.374 176.600 0.059 0.000 1.317 88 E CA -0.616 55.811 56.400 0.046 0.000 0.921 88 E CB 0.230 29.959 29.700 0.049 0.000 1.626 88 E HN 0.337 nan 8.360 nan 0.000 0.488 89 E N 0.339 120.573 120.200 0.056 0.000 2.520 89 E HA -0.046 4.304 4.350 -0.000 0.000 0.201 89 E C 0.545 177.166 176.600 0.036 0.000 1.122 89 E CA 0.255 56.670 56.400 0.025 0.000 0.896 89 E CB -0.087 29.613 29.700 0.001 0.000 0.891 89 E HN 0.229 nan 8.360 nan 0.000 0.533 90 F N -0.968 118.958 119.950 -0.040 0.000 2.664 90 F HA 0.078 4.605 4.527 -0.000 0.000 0.303 90 F C 1.808 177.593 175.800 -0.025 0.000 1.092 90 F CA 0.464 58.443 58.000 -0.034 0.000 1.305 90 F CB 0.888 39.869 39.000 -0.032 0.000 1.054 90 F HN -0.048 nan 8.300 nan 0.000 0.565 91 T N -3.073 111.494 114.554 0.020 0.000 3.211 91 T HA 0.198 4.548 4.350 -0.000 0.000 0.261 91 T C 0.654 175.344 174.700 -0.017 0.000 0.880 91 T CA 1.038 63.142 62.100 0.006 0.000 0.903 91 T CB -0.313 68.586 68.868 0.052 0.000 1.264 91 T HN -0.041 nan 8.240 nan 0.000 0.532 92 V N -0.463 119.443 119.914 -0.012 0.000 5.258 92 V HA 0.568 4.688 4.120 -0.000 0.000 0.122 92 V C 0.570 176.657 176.094 -0.012 0.000 1.199 92 V CA 1.212 63.505 62.300 -0.012 0.000 1.018 92 V CB 0.554 32.380 31.823 0.005 0.000 1.289 92 V HN 1.027 nan 8.190 nan 0.000 0.656 93 G N 1.846 110.646 108.800 0.000 0.000 2.467 93 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.242 93 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.242 93 G C -0.235 174.674 174.900 0.016 0.000 1.127 93 G CA 0.627 45.727 45.100 -0.001 0.000 0.924 93 G HN 1.127 nan 8.290 nan 0.000 0.499 94 Q N -0.098 119.717 119.800 0.025 0.000 3.091 94 Q HA 0.438 4.778 4.340 -0.000 0.000 0.203 94 Q C 0.295 176.318 176.000 0.039 0.000 0.768 94 Q CA 0.162 55.986 55.803 0.036 0.000 0.955 94 Q CB 0.505 29.263 28.738 0.034 0.000 1.533 94 Q HN 0.657 nan 8.270 nan 0.000 0.472 95 S N 2.575 118.303 115.700 0.046 0.000 2.618 95 S HA 0.610 5.080 4.470 -0.000 0.000 0.254 95 S C 0.362 174.996 174.600 0.057 0.000 1.284 95 S CA 0.102 58.334 58.200 0.054 0.000 0.975 95 S CB 0.410 63.649 63.200 0.064 0.000 1.022 95 S HN 0.530 nan 8.310 nan 0.000 0.571 96 I N -1.380 119.233 120.570 0.071 0.000 3.458 96 I HA 0.388 4.558 4.170 -0.000 0.000 0.316 96 I C -0.055 176.124 176.117 0.104 0.000 1.202 96 I CA -0.839 60.506 61.300 0.074 0.000 0.929 96 I CB 1.460 39.498 38.000 0.062 0.000 1.340 96 I HN 0.479 nan 8.210 nan 0.000 0.481 97 S N 0.932 116.697 115.700 0.108 0.000 2.618 97 S HA 0.530 5.000 4.470 -0.000 0.000 0.242 97 S C -0.512 174.234 174.600 0.243 0.000 0.972 97 S CA -0.300 57.981 58.200 0.134 0.000 1.004 97 S CB -0.475 62.778 63.200 0.090 0.000 0.778 97 S HN 0.500 nan 8.310 nan 0.000 0.459 98 V N 0.765 120.850 119.914 0.285 0.000 3.002 98 V HA 0.426 4.546 4.120 -0.000 0.000 0.259 98 V C -1.578 174.499 176.094 -0.029 0.000 1.748 98 V CA -0.389 62.089 62.300 0.296 0.000 0.954 98 V CB 1.838 33.753 31.823 0.152 0.000 1.323 98 V HN 0.497 nan 8.190 nan 0.000 0.458 99 E N 4.505 124.408 120.200 -0.496 0.000 4.301 99 E HA 0.161 4.511 4.350 -0.000 0.000 0.143 99 E C 0.102 176.376 176.600 -0.543 0.000 1.353 99 E CA 0.300 56.479 56.400 -0.367 0.000 0.778 99 E CB 0.494 30.116 29.700 -0.131 0.000 2.379 99 E HN 0.737 nan 8.360 nan 0.000 0.683 100 L N 0.992 121.963 121.223 -0.420 0.000 2.664 100 L HA 0.294 4.634 4.340 -0.000 0.000 0.233 100 L C 1.886 178.605 176.870 -0.252 0.000 1.113 100 L CA 0.264 54.928 54.840 -0.294 0.000 0.896 100 L CB -0.452 41.535 42.059 -0.121 0.000 1.163 100 L HN 0.453 nan 8.230 nan 0.000 0.497 101 F N -0.216 119.736 119.950 0.003 0.000 2.380 101 F HA 0.252 4.779 4.527 -0.000 0.000 0.299 101 F C 1.176 176.976 175.800 -0.001 0.000 1.064 101 F CA 0.125 58.125 58.000 0.001 0.000 1.432 101 F CB -1.165 37.837 39.000 0.004 0.000 1.089 101 F HN 0.228 nan 8.300 nan 0.000 0.562 102 A N -0.365 122.482 122.820 0.045 0.000 5.905 102 A HA 0.133 4.453 4.320 -0.000 0.000 0.210 102 A C -1.005 176.699 177.584 0.200 0.000 2.489 102 A CA 0.103 52.195 52.037 0.092 0.000 0.693 102 A CB -1.671 17.398 19.000 0.116 0.000 0.759 102 A HN 0.468 nan 8.150 nan 0.000 0.325 103 D N -3.205 117.282 120.400 0.145 0.000 2.648 103 D HA 0.593 5.233 4.640 -0.000 0.000 0.244 103 D C 0.627 176.974 176.300 0.079 0.000 1.244 103 D CA 0.886 54.969 54.000 0.140 0.000 0.772 103 D CB 1.765 42.621 40.800 0.093 0.000 1.379 103 D HN 1.758 nan 8.370 nan 0.000 0.428 104 V N -1.357 118.594 119.914 0.062 0.000 0.497 104 V HA -0.380 3.740 4.120 -0.000 0.000 0.072 104 V C 0.825 176.933 176.094 0.023 0.000 2.746 104 V CA 2.209 64.527 62.300 0.030 0.000 3.772 104 V CB -2.118 29.716 31.823 0.019 0.000 1.136 104 V HN 0.714 nan 8.190 nan 0.000 1.139 105 K N 2.204 122.626 120.400 0.035 0.000 2.185 105 K HA 0.347 4.667 4.320 -0.000 0.000 0.245 105 K C -0.049 176.555 176.600 0.007 0.000 1.035 105 K CA 0.172 56.473 56.287 0.023 0.000 0.847 105 K CB 0.026 32.548 32.500 0.037 0.000 1.056 105 K HN 0.531 nan 8.250 nan 0.000 0.518 106 K N -0.303 120.096 120.400 -0.002 0.000 2.172 106 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 106 K C -0.997 175.588 176.600 -0.026 0.000 1.013 106 K CA -0.955 55.324 56.287 -0.013 0.000 0.913 106 K CB 1.777 34.270 32.500 -0.012 0.000 1.055 106 K HN 0.353 nan 8.250 nan 0.000 0.461 107 V N 3.233 123.124 119.914 -0.038 0.000 2.407 107 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 107 V C -1.276 174.791 176.094 -0.045 0.000 1.018 107 V CA -0.769 61.496 62.300 -0.058 0.000 0.842 107 V CB 1.108 32.872 31.823 -0.098 0.000 0.996 107 V HN 0.900 nan 8.190 nan 0.000 0.426 108 D N 5.884 126.261 120.400 -0.039 0.000 2.344 108 D HA 0.503 5.143 4.640 -0.000 0.000 0.244 108 D C -0.380 175.902 176.300 -0.029 0.000 1.134 108 D CA -0.195 53.788 54.000 -0.028 0.000 0.930 108 D CB 1.774 42.562 40.800 -0.021 0.000 1.175 108 D HN 0.399 nan 8.370 nan 0.000 0.437 109 V N -0.018 119.884 119.914 -0.020 0.000 3.007 109 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 109 V C -0.311 175.779 176.094 -0.008 0.000 1.120 109 V CA -0.597 61.693 62.300 -0.016 0.000 0.980 109 V CB 2.305 34.118 31.823 -0.016 0.000 1.033 109 V HN 0.948 nan 8.190 nan 0.000 0.429 110 T N -0.176 114.376 114.554 -0.004 0.000 3.305 110 T HA 0.554 4.904 4.350 -0.000 0.000 0.348 110 T C 0.290 174.992 174.700 0.003 0.000 1.394 110 T CA 0.087 62.188 62.100 0.001 0.000 1.549 110 T CB 0.497 69.367 68.868 0.004 0.000 0.962 110 T HN 0.978 nan 8.240 nan 0.000 0.609 111 G N 1.417 110.219 108.800 0.003 0.000 2.479 111 G HA2 0.478 4.438 3.960 -0.000 0.000 0.275 111 G HA3 0.478 4.438 3.960 -0.000 0.000 0.275 111 G C -0.372 174.531 174.900 0.006 0.000 1.421 111 G CA -0.561 44.542 45.100 0.005 0.000 1.059 111 G HN 0.627 nan 8.290 nan 0.000 0.535 112 T N 0.287 114.845 114.554 0.007 0.000 2.842 112 T HA 0.418 4.768 4.350 -0.000 0.000 0.308 112 T C 0.258 174.963 174.700 0.008 0.000 1.041 112 T CA -0.183 61.922 62.100 0.007 0.000 0.964 112 T CB 1.173 70.045 68.868 0.008 0.000 0.972 112 T HN 0.477 nan 8.240 nan 0.000 0.460 113 S N 3.066 118.771 115.700 0.008 0.000 2.626 113 S HA 0.008 4.478 4.470 -0.000 0.000 0.303 113 S C 1.492 176.099 174.600 0.011 0.000 1.256 113 S CA 0.006 58.212 58.200 0.010 0.000 1.069 113 S CB 0.246 63.452 63.200 0.009 0.000 0.807 113 S HN 0.601 nan 8.310 nan 0.000 0.500 114 K N 3.331 123.738 120.400 0.013 0.000 1.981 114 K HA 0.094 4.414 4.320 -0.000 0.000 0.227 114 K C 0.873 177.483 176.600 0.017 0.000 1.030 114 K CA 1.012 57.308 56.287 0.015 0.000 1.042 114 K CB -0.453 32.056 32.500 0.016 0.000 0.749 114 K HN 0.911 nan 8.250 nan 0.000 0.445 115 G N 0.638 109.450 108.800 0.020 0.000 3.084 115 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.543 115 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.543 115 G C -0.717 174.201 174.900 0.030 0.000 1.239 115 G CA -0.687 44.427 45.100 0.024 0.000 1.190 115 G HN 0.167 nan 8.290 nan 0.000 0.549 116 K N 1.247 121.666 120.400 0.033 0.000 2.504 116 K HA 0.424 4.744 4.320 -0.000 0.000 0.199 116 K C 1.701 178.338 176.600 0.061 0.000 1.028 116 K CA 0.643 56.954 56.287 0.041 0.000 1.164 116 K CB 0.175 32.698 32.500 0.038 0.000 0.877 116 K HN 1.770 nan 8.250 nan 0.000 0.508 117 G N 1.577 110.417 108.800 0.066 0.000 2.692 117 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 117 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 117 G C -0.285 174.704 174.900 0.148 0.000 1.340 117 G CA -0.671 44.492 45.100 0.106 0.000 0.896 117 G HN 0.245 nan 8.290 nan 0.000 0.570 118 F N 1.130 121.089 119.950 0.014 0.000 2.594 118 F HA 0.305 4.832 4.527 -0.000 0.000 0.384 118 F C 1.123 176.935 175.800 0.021 0.000 1.060 118 F CA 1.848 59.858 58.000 0.017 0.000 1.278 118 F CB 0.169 39.178 39.000 0.015 0.000 0.977 118 F HN 1.303 nan 8.300 nan 0.000 0.576 119 A N 3.535 126.257 122.820 -0.164 0.000 2.566 119 A HA 0.825 5.145 4.320 -0.000 0.000 0.292 119 A C -0.446 177.057 177.584 -0.134 0.000 1.112 119 A CA -0.127 51.868 52.037 -0.069 0.000 0.707 119 A CB 1.139 20.113 19.000 -0.044 0.000 1.302 119 A HN 1.066 nan 8.150 nan 0.000 0.409 120 G N -1.206 107.579 108.800 -0.025 0.000 3.016 120 G HA2 0.519 4.479 3.960 -0.000 0.000 0.270 120 G HA3 0.519 4.479 3.960 -0.000 0.000 0.270 120 G C 0.961 175.883 174.900 0.038 0.000 1.352 120 G CA 0.557 45.652 45.100 -0.009 0.000 1.060 120 G HN 1.369 nan 8.290 nan 0.000 0.538 121 T N -1.475 113.120 114.554 0.068 0.000 2.544 121 T HA -0.244 4.106 4.350 -0.000 0.000 0.264 121 T C 2.234 177.055 174.700 0.202 0.000 1.096 121 T CA 2.088 64.284 62.100 0.160 0.000 1.181 121 T CB -0.906 68.063 68.868 0.168 0.000 0.864 121 T HN 0.209 nan 8.240 nan 0.000 0.415 122 V N 2.600 122.576 119.914 0.103 0.000 2.313 122 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 122 V C 2.910 179.045 176.094 0.069 0.000 1.070 122 V CA 2.247 64.569 62.300 0.037 0.000 1.057 122 V CB -0.668 31.145 31.823 -0.015 0.000 0.653 122 V HN 0.577 nan 8.190 nan 0.000 0.450 123 K N 0.115 120.559 120.400 0.073 0.000 1.973 123 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 123 K C 1.723 178.380 176.600 0.095 0.000 1.045 123 K CA 1.048 57.374 56.287 0.065 0.000 0.937 123 K CB -0.360 32.166 32.500 0.043 0.000 0.721 123 K HN 0.366 nan 8.250 nan 0.000 0.438 124 R N -0.366 120.194 120.500 0.100 0.000 3.385 124 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 124 R C 0.635 177.076 176.300 0.235 0.000 1.663 124 R CA 0.192 56.357 56.100 0.109 0.000 1.444 124 R CB -0.017 30.303 30.300 0.033 0.000 1.218 124 R HN 0.452 nan 8.270 nan 0.000 0.575 125 W N -0.147 121.172 121.300 0.031 0.000 4.522 125 W HA 0.064 4.724 4.660 -0.000 0.000 0.156 125 W C -0.726 175.868 176.519 0.125 0.000 0.933 125 W CA -0.237 57.151 57.345 0.071 0.000 1.627 125 W CB 0.270 29.775 29.460 0.075 0.000 0.520 125 W HN 0.080 nan 8.180 nan 0.000 1.025 126 N N 0.844 119.623 118.700 0.132 0.000 2.791 126 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 126 N C -1.211 174.094 175.510 -0.341 0.000 1.082 126 N CA 1.613 54.618 53.050 -0.073 0.000 0.680 126 N CB -1.938 36.544 38.487 -0.008 0.000 0.918 126 N HN 0.204 nan 8.380 nan 0.000 0.555 127 F N 0.285 119.865 119.950 -0.617 0.000 2.925 127 F HA 0.325 4.852 4.527 -0.000 0.000 0.347 127 F C -0.214 175.085 175.800 -0.835 0.000 1.187 127 F CA -0.612 56.810 58.000 -0.963 0.000 1.189 127 F CB 1.130 39.023 39.000 -1.844 0.000 1.479 127 F HN 0.013 nan 8.300 nan 0.000 0.645 128 R N 3.300 123.590 120.500 -0.349 0.000 3.358 128 R HA 0.075 4.415 4.340 -0.000 0.000 0.309 128 R C -0.407 175.698 176.300 -0.326 0.000 0.834 128 R CA 0.447 56.394 56.100 -0.255 0.000 0.993 128 R CB 0.705 30.875 30.300 -0.217 0.000 1.424 128 R HN 0.808 nan 8.270 nan 0.000 0.398 129 T N 0.089 114.571 114.554 -0.120 0.000 2.895 129 T HA 0.316 4.666 4.350 -0.000 0.000 0.386 129 T C 0.281 174.999 174.700 0.029 0.000 1.112 129 T CA 0.268 62.388 62.100 0.034 0.000 1.070 129 T CB 0.571 69.480 68.868 0.069 0.000 1.319 129 T HN 0.620 nan 8.240 nan 0.000 0.519 130 Q N -0.865 119.075 119.800 0.233 0.000 2.402 130 Q HA -0.001 4.339 4.340 -0.000 0.000 0.192 130 Q C -1.270 174.911 176.000 0.302 0.000 1.002 130 Q CA 0.244 56.196 55.803 0.248 0.000 0.857 130 Q CB -0.718 28.109 28.738 0.148 0.000 3.432 130 Q HN 1.027 nan 8.270 nan 0.000 0.516 131 D N -0.671 119.796 120.400 0.112 0.000 2.560 131 D HA 0.775 5.415 4.640 -0.000 0.000 0.277 131 D C 0.186 176.421 176.300 -0.107 0.000 1.194 131 D CA 0.245 54.207 54.000 -0.064 0.000 1.092 131 D CB 1.378 42.047 40.800 -0.219 0.000 1.169 131 D HN 0.580 nan 8.370 nan 0.000 0.607 132 A N -0.961 121.732 122.820 -0.212 0.000 1.690 132 A HA 0.109 4.429 4.320 -0.000 0.000 0.213 132 A C 1.903 179.367 177.584 -0.199 0.000 1.785 132 A CA 0.693 52.640 52.037 -0.149 0.000 1.230 132 A CB -0.162 18.772 19.000 -0.110 0.000 1.175 132 A HN 0.527 nan 8.150 nan 0.000 0.468 133 T N 0.444 114.859 114.554 -0.232 0.000 2.708 133 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 133 T C 1.546 176.142 174.700 -0.174 0.000 1.037 133 T CA 1.767 63.766 62.100 -0.168 0.000 1.146 133 T CB -0.425 68.392 68.868 -0.086 0.000 0.865 133 T HN 0.714 nan 8.240 nan 0.000 0.435 134 H N -1.167 117.904 119.070 0.000 0.000 2.551 134 H HA 0.414 4.970 4.556 -0.000 0.000 0.271 134 H C 1.667 177.000 175.328 0.009 0.000 0.984 134 H CA 0.347 56.398 56.048 0.004 0.000 1.164 134 H CB -0.188 29.576 29.762 0.003 0.000 1.437 134 H HN 0.385 nan 8.280 nan 0.000 0.550 135 G N 1.743 110.330 108.800 -0.355 0.000 2.620 135 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.200 135 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.200 135 G C 0.461 175.332 174.900 -0.049 0.000 1.710 135 G CA 0.175 45.191 45.100 -0.139 0.000 0.919 135 G HN 0.421 nan 8.290 nan 0.000 0.455 136 N N -0.827 117.839 118.700 -0.056 0.000 2.753 136 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 136 N C 1.099 176.608 175.510 -0.001 0.000 1.097 136 N CA 1.277 54.313 53.050 -0.023 0.000 0.786 136 N CB -1.269 37.208 38.487 -0.018 0.000 1.137 136 N HN 0.383 nan 8.380 nan 0.000 0.566 137 S N -0.394 115.309 115.700 0.006 0.000 2.807 137 S HA 0.291 4.761 4.470 -0.000 0.000 0.247 137 S C 1.161 175.774 174.600 0.022 0.000 1.078 137 S CA 0.217 58.429 58.200 0.020 0.000 0.867 137 S CB 0.342 63.562 63.200 0.034 0.000 0.797 137 S HN 0.388 nan 8.310 nan 0.000 0.515 138 L N 0.358 121.595 121.223 0.023 0.000 3.184 138 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 138 L C 0.530 177.416 176.870 0.027 0.000 1.218 138 L CA -0.307 54.549 54.840 0.026 0.000 1.028 138 L CB -0.079 42.000 42.059 0.033 0.000 1.400 138 L HN 0.178 nan 8.230 nan 0.000 0.591 139 S N 1.642 117.354 115.700 0.019 0.000 3.758 139 S HA -0.270 4.200 4.470 -0.000 0.000 0.202 139 S C 1.261 175.913 174.600 0.086 0.000 0.376 139 S CA 1.291 59.508 58.200 0.029 0.000 1.497 139 S CB -1.036 62.173 63.200 0.015 0.000 1.334 139 S HN 0.869 nan 8.310 nan 0.000 0.326 140 H N 2.654 121.704 119.070 -0.033 0.000 1.452 140 H HA -0.359 4.197 4.556 -0.000 0.000 0.090 140 H C 1.563 176.885 175.328 -0.009 0.000 1.147 140 H CA 2.934 58.966 56.048 -0.027 0.000 1.901 140 H CB -1.054 28.683 29.762 -0.042 0.000 2.257 140 H HN 0.730 nan 8.280 nan 0.000 0.961 141 R N 0.285 120.793 120.500 0.012 0.000 2.425 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.267 141 R C 0.696 176.976 176.300 -0.033 0.000 1.226 141 R CA 0.957 57.036 56.100 -0.035 0.000 1.066 141 R CB -1.006 29.323 30.300 0.048 0.000 0.862 141 R HN 0.310 nan 8.270 nan 0.000 0.504 142 V N -1.758 118.143 119.914 -0.023 0.000 3.367 142 V HA -0.076 4.044 4.120 -0.000 0.000 0.304 142 V C -1.247 174.849 176.094 0.003 0.000 1.131 142 V CA -0.879 61.423 62.300 0.003 0.000 1.233 142 V CB -0.034 31.796 31.823 0.012 0.000 1.021 142 V HN -0.005 nan 8.190 nan 0.000 0.497 143 P HA -0.043 nan 4.420 nan 0.000 0.217 143 P C 1.050 178.382 177.300 0.052 0.000 1.148 143 P CA 2.402 65.534 63.100 0.053 0.000 0.834 143 P CB -0.161 31.572 31.700 0.055 0.000 0.783 144 G N -3.455 105.361 108.800 0.028 0.000 2.154 144 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.186 144 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.186 144 G C -0.017 174.906 174.900 0.038 0.000 1.000 144 G CA -0.164 44.946 45.100 0.017 0.000 0.664 144 G HN 0.173 nan 8.290 nan 0.000 0.513 145 S N -1.254 114.471 115.700 0.042 0.000 3.688 145 S HA -0.169 4.301 4.470 -0.000 0.000 0.561 145 S C -0.001 174.630 174.600 0.051 0.000 0.708 145 S CA 0.952 59.178 58.200 0.043 0.000 1.405 145 S CB -1.121 62.101 63.200 0.037 0.000 0.887 145 S HN 1.280 nan 8.310 nan 0.000 0.801 146 I N 2.151 122.755 120.570 0.056 0.000 2.377 146 I HA 0.841 5.011 4.170 -0.000 0.000 0.293 146 I C 0.947 177.101 176.117 0.062 0.000 0.987 146 I CA 0.799 62.136 61.300 0.062 0.000 1.185 146 I CB 1.532 39.571 38.000 0.066 0.000 1.341 146 I HN 0.767 nan 8.210 nan 0.000 0.455 147 G N 4.554 113.397 108.800 0.071 0.000 2.350 147 G HA2 0.282 4.242 3.960 -0.000 0.000 0.276 147 G HA3 0.282 4.242 3.960 -0.000 0.000 0.276 147 G C -1.275 173.671 174.900 0.078 0.000 1.313 147 G CA -0.655 44.494 45.100 0.081 0.000 0.903 147 G HN 0.364 nan 8.290 nan 0.000 0.490 148 Q N -0.684 119.154 119.800 0.065 0.000 3.036 148 Q HA 0.540 4.880 4.340 -0.000 0.000 0.195 148 Q C 0.748 176.768 176.000 0.033 0.000 1.139 148 Q CA -0.426 55.410 55.803 0.055 0.000 0.544 148 Q CB 0.186 28.958 28.738 0.058 0.000 4.824 148 Q HN 0.530 nan 8.270 nan 0.000 0.325 149 N N -0.764 117.950 118.700 0.024 0.000 2.979 149 N HA -0.006 4.734 4.740 -0.000 0.000 0.247 149 N C -0.837 174.678 175.510 0.008 0.000 1.012 149 N CA 0.609 53.669 53.050 0.017 0.000 1.061 149 N CB 0.980 39.477 38.487 0.017 0.000 1.677 149 N HN 0.479 nan 8.380 nan 0.000 0.558 150 Q N 0.880 120.684 119.800 0.006 0.000 3.429 150 Q HA 0.359 4.699 4.340 -0.000 0.000 0.237 150 Q C -1.120 174.879 176.000 -0.003 0.000 0.932 150 Q CA -0.596 55.207 55.803 -0.001 0.000 0.731 150 Q CB 0.982 29.721 28.738 0.003 0.000 1.383 150 Q HN 0.246 nan 8.270 nan 0.000 0.446 151 T N -2.062 112.484 114.554 -0.014 0.000 2.868 151 T HA 0.485 4.835 4.350 -0.000 0.000 0.306 151 T C -1.976 172.689 174.700 -0.058 0.000 1.224 151 T CA -1.127 60.961 62.100 -0.021 0.000 1.012 151 T CB 1.665 70.534 68.868 0.003 0.000 1.221 151 T HN 0.050 nan 8.240 nan 0.000 0.499 152 P HA 0.124 nan 4.420 nan 0.000 0.212 152 P C 1.227 178.418 177.300 -0.182 0.000 1.174 152 P CA 1.972 65.010 63.100 -0.102 0.000 0.934 152 P CB -0.909 30.735 31.700 -0.094 0.000 0.791 153 G N -0.420 108.201 108.800 -0.299 0.000 2.740 153 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.250 153 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.250 153 G C 0.199 174.791 174.900 -0.513 0.000 1.358 153 G CA 0.368 45.151 45.100 -0.528 0.000 0.897 153 G HN 0.657 nan 8.290 nan 0.000 0.567 154 K N -1.930 118.182 120.400 -0.480 0.000 2.919 154 K HA 0.137 4.457 4.320 -0.000 0.000 0.104 154 K C 0.865 177.329 176.600 -0.226 0.000 1.154 154 K CA 1.068 57.178 56.287 -0.295 0.000 1.013 154 K CB -0.893 31.427 32.500 -0.301 0.000 1.059 154 K HN 2.020 nan 8.250 nan 0.000 0.336 155 V N 1.208 120.988 119.914 -0.224 0.000 1.878 155 V HA -0.324 3.796 4.120 -0.000 0.000 0.079 155 V C -0.309 175.820 176.094 0.058 0.000 0.474 155 V CA 2.235 64.501 62.300 -0.057 0.000 1.423 155 V CB -1.532 30.279 31.823 -0.020 0.000 1.673 155 V HN 0.547 nan 8.190 nan 0.000 0.860 156 F N -0.341 119.598 119.950 -0.018 0.000 2.146 156 F HA -0.128 4.399 4.527 -0.000 0.000 0.375 156 F C 0.626 176.409 175.800 -0.029 0.000 1.135 156 F CA 1.382 59.367 58.000 -0.025 0.000 1.259 156 F CB -0.646 38.336 39.000 -0.030 0.000 1.902 156 F HN 0.736 nan 8.300 nan 0.000 0.753 157 K N 2.261 122.738 120.400 0.129 0.000 2.485 157 K HA 0.471 4.791 4.320 -0.000 0.000 0.277 157 K C 1.253 177.888 176.600 0.058 0.000 0.990 157 K CA 0.470 56.796 56.287 0.066 0.000 0.994 157 K CB 0.765 33.288 32.500 0.038 0.000 0.906 157 K HN 1.488 nan 8.250 nan 0.000 0.488 158 G N 1.297 110.109 108.800 0.021 0.000 2.199 158 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 158 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 158 G C -0.386 174.495 174.900 -0.031 0.000 0.982 158 G CA 0.513 45.608 45.100 -0.009 0.000 0.632 158 G HN 1.001 nan 8.290 nan 0.000 0.529 159 K N 0.904 121.298 120.400 -0.010 0.000 2.448 159 K HA 0.435 4.755 4.320 -0.000 0.000 0.278 159 K C 0.314 176.873 176.600 -0.068 0.000 1.009 159 K CA -0.046 56.213 56.287 -0.046 0.000 0.995 159 K CB 0.670 33.172 32.500 0.004 0.000 0.917 159 K HN 0.235 nan 8.250 nan 0.000 0.481 160 K N 4.907 125.233 120.400 -0.125 0.000 2.315 160 K HA -0.018 4.302 4.320 -0.000 0.000 0.281 160 K C -0.231 176.328 176.600 -0.068 0.000 1.086 160 K CA 0.454 56.669 56.287 -0.120 0.000 1.042 160 K CB 0.047 32.426 32.500 -0.201 0.000 0.949 160 K HN 0.646 nan 8.250 nan 0.000 0.450 161 M N 2.541 122.108 119.600 -0.055 0.000 2.440 161 M HA 0.316 4.796 4.480 -0.000 0.000 0.229 161 M C 1.494 177.751 176.300 -0.072 0.000 0.957 161 M CA -0.388 54.889 55.300 -0.039 0.000 1.431 161 M CB -0.239 32.342 32.600 -0.032 0.000 1.252 161 M HN 0.589 nan 8.290 nan 0.000 0.748 162 A N 0.247 123.005 122.820 -0.102 0.000 1.830 162 A HA 0.330 4.650 4.320 -0.000 0.000 0.214 162 A C 1.097 178.468 177.584 -0.356 0.000 1.218 162 A CA 1.698 53.602 52.037 -0.222 0.000 0.628 162 A CB -1.411 17.422 19.000 -0.278 0.000 0.860 162 A HN 1.215 nan 8.150 nan 0.000 0.454 163 G N -2.244 106.243 108.800 -0.521 0.000 2.781 163 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.683 163 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.683 163 G C -0.295 174.195 174.900 -0.684 0.000 1.390 163 G CA 0.316 45.155 45.100 -0.436 0.000 0.850 163 G HN 0.874 nan 8.290 nan 0.000 0.557 164 Q N -1.461 118.138 119.800 -0.335 0.000 2.994 164 Q HA 0.895 5.235 4.340 -0.000 0.000 0.189 164 Q C 0.167 176.128 176.000 -0.065 0.000 1.108 164 Q CA -0.842 54.867 55.803 -0.157 0.000 0.683 164 Q CB 0.804 29.599 28.738 0.095 0.000 3.959 164 Q HN 0.863 nan 8.270 nan 0.000 0.357 165 M N -1.717 117.891 119.600 0.014 0.000 3.084 165 M HA 0.656 5.136 4.480 -0.000 0.000 0.273 165 M C -1.737 174.581 176.300 0.030 0.000 1.242 165 M CA 0.030 55.339 55.300 0.013 0.000 0.819 165 M CB 1.798 34.410 32.600 0.020 0.000 1.625 165 M HN 0.666 nan 8.290 nan 0.000 0.493 166 G N 0.844 109.657 108.800 0.023 0.000 2.353 166 G HA2 0.191 4.151 3.960 -0.000 0.000 0.308 166 G HA3 0.191 4.151 3.960 -0.000 0.000 0.308 166 G C -1.671 173.239 174.900 0.016 0.000 1.418 166 G CA -0.567 44.547 45.100 0.024 0.000 0.966 166 G HN 1.236 nan 8.290 nan 0.000 0.638 167 N N 0.221 118.931 118.700 0.015 0.000 2.217 167 N HA 0.286 5.026 4.740 -0.000 0.000 0.268 167 N C -0.024 175.492 175.510 0.009 0.000 1.290 167 N CA 0.893 53.950 53.050 0.011 0.000 0.831 167 N CB 1.099 39.593 38.487 0.010 0.000 1.057 167 N HN 0.858 nan 8.380 nan 0.000 0.481 168 E N 0.935 121.139 120.200 0.007 0.000 2.412 168 E HA 0.260 4.610 4.350 -0.000 0.000 0.279 168 E C -0.501 176.102 176.600 0.005 0.000 0.984 168 E CA -0.940 55.464 56.400 0.005 0.000 0.788 168 E CB 1.462 31.164 29.700 0.004 0.000 1.277 168 E HN 0.483 nan 8.360 nan 0.000 0.455 169 R N 0.445 120.948 120.500 0.004 0.000 3.038 169 R HA 0.238 4.578 4.340 -0.000 0.000 0.263 169 R C 0.480 176.783 176.300 0.004 0.000 1.208 169 R CA 0.757 56.860 56.100 0.005 0.000 1.116 169 R CB 0.357 30.660 30.300 0.005 0.000 1.045 169 R HN 0.427 nan 8.270 nan 0.000 0.549 170 V N -2.146 117.770 119.914 0.003 0.000 6.173 170 V HA -0.015 4.105 4.120 -0.000 0.000 0.089 170 V C -1.275 174.820 176.094 0.001 0.000 1.031 170 V CA 0.756 63.057 62.300 0.003 0.000 0.769 170 V CB 0.163 31.988 31.823 0.004 0.000 1.094 170 V HN 0.937 nan 8.190 nan 0.000 0.708 171 T N 0.760 115.315 114.554 0.001 0.000 0.758 171 T HA -0.091 4.259 4.350 -0.000 0.000 0.752 171 T C 0.152 174.850 174.700 -0.002 0.000 0.988 171 T CA 0.828 62.927 62.100 -0.002 0.000 3.970 171 T CB -1.258 67.608 68.868 -0.002 0.000 2.245 171 T HN 1.817 nan 8.240 nan 0.000 0.393 172 V N 0.120 120.031 119.914 -0.004 0.000 2.426 172 V HA 0.250 4.370 4.120 -0.000 0.000 0.242 172 V C 0.757 176.847 176.094 -0.006 0.000 1.036 172 V CA 1.254 63.552 62.300 -0.004 0.000 1.044 172 V CB -0.723 31.097 31.823 -0.004 0.000 0.688 172 V HN 1.098 nan 8.190 nan 0.000 0.462 173 Q N -0.069 119.725 119.800 -0.009 0.000 3.242 173 Q HA -0.077 4.263 4.340 -0.000 0.000 0.024 173 Q C 0.305 176.298 176.000 -0.011 0.000 1.714 173 Q CA 0.276 56.072 55.803 -0.012 0.000 0.238 173 Q CB -1.202 27.530 28.738 -0.010 0.000 0.593 173 Q HN 0.899 nan 8.270 nan 0.000 0.322 174 S N -0.891 114.801 115.700 -0.013 0.000 3.883 174 S HA -0.204 4.266 4.470 -0.000 0.000 0.629 174 S C -0.328 174.264 174.600 -0.015 0.000 2.196 174 S CA -0.016 58.176 58.200 -0.013 0.000 3.723 174 S CB -0.722 62.472 63.200 -0.009 0.000 0.251 174 S HN 1.367 nan 8.310 nan 0.000 0.932 175 L N 1.484 122.700 121.223 -0.012 0.000 2.975 175 L HA -0.142 4.198 4.340 -0.000 0.000 0.628 175 L C 0.311 177.171 176.870 -0.016 0.000 1.006 175 L CA 0.214 55.046 54.840 -0.013 0.000 1.321 175 L CB -0.960 41.090 42.059 -0.014 0.000 1.705 175 L HN 0.714 nan 8.230 nan 0.000 0.822 176 D N 1.746 122.137 120.400 -0.015 0.000 2.346 176 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 176 D C 0.365 176.656 176.300 -0.016 0.000 1.308 176 D CA -0.236 53.756 54.000 -0.014 0.000 0.987 176 D CB 1.652 42.444 40.800 -0.014 0.000 1.114 176 D HN 0.213 nan 8.370 nan 0.000 0.529 177 V N -0.152 119.754 119.914 -0.012 0.000 2.577 177 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 177 V C 0.660 176.750 176.094 -0.007 0.000 1.042 177 V CA -0.631 61.663 62.300 -0.010 0.000 0.872 177 V CB 1.534 33.351 31.823 -0.010 0.000 0.998 177 V HN 0.491 nan 8.190 nan 0.000 0.423 178 V N 4.214 124.122 119.914 -0.010 0.000 2.788 178 V HA 0.481 4.601 4.120 -0.000 0.000 0.251 178 V C 0.983 177.075 176.094 -0.003 0.000 1.068 178 V CA 1.015 63.307 62.300 -0.014 0.000 1.090 178 V CB -0.508 31.304 31.823 -0.020 0.000 0.710 178 V HN 0.927 nan 8.190 nan 0.000 0.467 179 R N -1.628 118.876 120.500 0.007 0.000 2.909 179 R HA 0.813 5.153 4.340 -0.000 0.000 0.262 179 R C -1.942 174.375 176.300 0.027 0.000 1.095 179 R CA 0.019 56.129 56.100 0.017 0.000 0.965 179 R CB 2.278 32.588 30.300 0.017 0.000 1.300 179 R HN 0.120 nan 8.270 nan 0.000 0.442 180 V N 0.920 120.854 119.914 0.034 0.000 2.848 180 V HA 0.229 4.349 4.120 -0.000 0.000 0.252 180 V C -2.315 173.805 176.094 0.044 0.000 1.760 180 V CA -0.689 61.638 62.300 0.044 0.000 0.901 180 V CB 2.162 34.028 31.823 0.071 0.000 1.324 180 V HN 0.784 nan 8.190 nan 0.000 0.464 181 D N 5.835 126.260 120.400 0.042 0.000 2.400 181 D HA 0.562 5.202 4.640 -0.000 0.000 0.272 181 D C 0.421 176.745 176.300 0.041 0.000 1.220 181 D CA 0.421 54.443 54.000 0.037 0.000 0.897 181 D CB 1.751 42.568 40.800 0.029 0.000 1.134 181 D HN 1.073 nan 8.370 nan 0.000 0.507 182 A N 1.445 124.295 122.820 0.049 0.000 2.615 182 A HA -0.013 4.307 4.320 -0.000 0.000 0.230 182 A C 1.485 179.093 177.584 0.040 0.000 1.062 182 A CA 0.699 52.767 52.037 0.053 0.000 0.758 182 A CB 0.424 19.455 19.000 0.052 0.000 0.995 182 A HN 0.661 nan 8.150 nan 0.000 0.511 183 E N -0.678 119.546 120.200 0.040 0.000 4.807 183 E HA -0.350 4.000 4.350 -0.000 0.000 0.171 183 E C 1.528 178.146 176.600 0.029 0.000 1.266 183 E CA 2.113 58.532 56.400 0.032 0.000 2.327 183 E CB -1.084 28.632 29.700 0.027 0.000 1.829 183 E HN 0.903 nan 8.360 nan 0.000 0.414 184 R N 1.956 122.473 120.500 0.028 0.000 2.189 184 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 184 R C 0.110 176.425 176.300 0.026 0.000 1.092 184 R CA 1.551 57.666 56.100 0.024 0.000 0.989 184 R CB -0.160 30.154 30.300 0.024 0.000 0.876 184 R HN 0.363 nan 8.270 nan 0.000 0.457 185 N N -0.132 118.586 118.700 0.031 0.000 2.467 185 N HA -0.225 4.515 4.740 -0.000 0.000 0.294 185 N C -1.586 173.939 175.510 0.025 0.000 1.361 185 N CA 1.070 54.138 53.050 0.030 0.000 0.665 185 N CB -0.667 37.836 38.487 0.027 0.000 0.939 185 N HN 0.226 nan 8.380 nan 0.000 0.520 186 L N 2.636 123.875 121.223 0.026 0.000 2.487 186 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 186 L C -0.969 175.913 176.870 0.019 0.000 1.223 186 L CA -0.188 54.664 54.840 0.021 0.000 0.883 186 L CB 0.839 42.911 42.059 0.021 0.000 1.065 186 L HN 0.480 nan 8.230 nan 0.000 0.488 187 L N 2.555 123.786 121.223 0.012 0.000 2.334 187 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 187 L C -1.155 175.716 176.870 0.001 0.000 1.075 187 L CA -0.529 54.314 54.840 0.005 0.000 0.804 187 L CB 1.252 43.304 42.059 -0.012 0.000 1.174 187 L HN 0.490 nan 8.230 nan 0.000 0.438 188 L N 4.018 125.241 121.223 -0.000 0.000 2.354 188 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 188 L C 0.216 177.081 176.870 -0.008 0.000 1.008 188 L CA -0.170 54.669 54.840 -0.001 0.000 0.819 188 L CB 2.031 44.092 42.059 0.004 0.000 1.339 188 L HN 0.469 nan 8.230 nan 0.000 0.420 189 V N -0.300 119.609 119.914 -0.008 0.000 5.356 189 V HA 0.511 4.631 4.120 -0.000 0.000 0.145 189 V C -0.339 175.749 176.094 -0.009 0.000 0.911 189 V CA -0.641 61.652 62.300 -0.012 0.000 1.415 189 V CB 0.405 32.220 31.823 -0.013 0.000 2.421 189 V HN 0.695 nan 8.190 nan 0.000 0.351 190 K N 0.006 120.402 120.400 -0.007 0.000 2.938 190 K HA 0.413 4.733 4.320 -0.000 0.000 0.222 190 K C -0.082 176.517 176.600 -0.002 0.000 1.423 190 K CA 0.590 56.874 56.287 -0.005 0.000 0.796 190 K CB 0.208 32.702 32.500 -0.009 0.000 1.293 190 K HN 1.151 nan 8.250 nan 0.000 0.501 191 G N 1.519 110.319 108.800 0.001 0.000 2.645 191 G HA2 0.007 3.967 3.960 -0.000 0.000 0.246 191 G HA3 0.007 3.967 3.960 -0.000 0.000 0.246 191 G C 0.370 175.271 174.900 0.002 0.000 1.322 191 G CA 0.253 45.355 45.100 0.003 0.000 0.898 191 G HN 1.555 nan 8.290 nan 0.000 0.573 192 A N -2.617 120.205 122.820 0.003 0.000 5.255 192 A HA 0.259 4.579 4.320 -0.000 0.000 0.295 192 A C 2.410 179.996 177.584 0.003 0.000 2.040 192 A CA 2.950 54.989 52.037 0.003 0.000 0.716 192 A CB -1.753 17.248 19.000 0.001 0.000 1.229 192 A HN 3.246 nan 8.150 nan 0.000 0.358 193 V N 0.253 120.168 119.914 0.001 0.000 3.927 193 V HA -0.015 4.105 4.120 -0.000 0.000 0.495 193 V C -2.038 174.058 176.094 0.003 0.000 0.682 193 V CA 1.003 63.303 62.300 0.000 0.000 1.978 193 V CB -1.038 30.785 31.823 -0.001 0.000 2.375 193 V HN 1.191 nan 8.190 nan 0.000 0.506 194 P HA 0.642 nan 4.420 nan 0.000 0.272 194 P C 0.417 177.721 177.300 0.006 0.000 1.223 194 P CA 1.531 64.635 63.100 0.006 0.000 0.784 194 P CB 1.074 32.777 31.700 0.006 0.000 0.923 195 G N 0.323 109.128 108.800 0.008 0.000 2.549 195 G HA2 0.308 4.268 3.960 -0.000 0.000 0.404 195 G HA3 0.308 4.268 3.960 -0.000 0.000 0.404 195 G C -1.099 173.806 174.900 0.008 0.000 1.292 195 G CA -0.235 44.869 45.100 0.008 0.000 0.935 195 G HN 0.727 nan 8.290 nan 0.000 0.512 196 A N -1.430 121.395 122.820 0.008 0.000 3.330 196 A HA 0.762 5.082 4.320 -0.000 0.000 0.256 196 A C 0.941 178.530 177.584 0.008 0.000 1.185 196 A CA 1.071 53.113 52.037 0.008 0.000 0.940 196 A CB -0.495 18.510 19.000 0.009 0.000 1.397 196 A HN 2.573 nan 8.150 nan 0.000 0.678 197 T N -1.500 113.059 114.554 0.007 0.000 9.545 197 T HA -0.226 4.124 4.350 -0.000 0.000 0.344 197 T C 1.256 175.961 174.700 0.007 0.000 1.908 197 T CA 2.084 64.188 62.100 0.007 0.000 3.011 197 T CB -1.446 67.427 68.868 0.007 0.000 2.298 197 T HN 1.903 nan 8.240 nan 0.000 0.992 198 G N 0.413 109.218 108.800 0.008 0.000 4.125 198 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 198 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 198 G C 0.050 174.954 174.900 0.008 0.000 1.273 198 G CA 0.753 45.857 45.100 0.008 0.000 1.095 198 G HN 0.588 nan 8.290 nan 0.000 0.582 199 S N -1.096 114.609 115.700 0.008 0.000 3.012 199 S HA 0.608 5.078 4.470 -0.000 0.000 0.254 199 S C 0.127 174.732 174.600 0.009 0.000 1.030 199 S CA -0.326 57.879 58.200 0.008 0.000 1.053 199 S CB 1.504 64.708 63.200 0.007 0.000 1.286 199 S HN 0.088 nan 8.310 nan 0.000 0.633 200 D N -1.230 119.175 120.400 0.009 0.000 2.001 200 D HA 0.300 4.940 4.640 -0.000 0.000 0.337 200 D C -0.929 175.377 176.300 0.010 0.000 1.148 200 D CA 0.206 54.212 54.000 0.011 0.000 1.057 200 D CB -0.048 40.759 40.800 0.013 0.000 1.884 200 D HN 0.334 nan 8.370 nan 0.000 0.529 201 L N 0.940 122.168 121.223 0.009 0.000 0.596 201 L HA -0.185 4.155 4.340 -0.000 0.000 0.356 201 L C 0.780 177.655 176.870 0.009 0.000 1.005 201 L CA 0.327 55.170 54.840 0.006 0.000 1.223 201 L CB -0.469 41.591 42.059 0.001 0.000 0.021 201 L HN 0.223 nan 8.230 nan 0.000 0.096 202 I N 0.811 121.385 120.570 0.007 0.000 3.939 202 I HA 0.135 4.304 4.170 -0.000 0.000 0.313 202 I C 0.470 176.585 176.117 -0.004 0.000 1.274 202 I CA 0.310 61.617 61.300 0.012 0.000 1.301 202 I CB 0.433 38.447 38.000 0.023 0.000 1.105 202 I HN 0.504 nan 8.210 nan 0.000 0.427 203 V N 2.440 122.343 119.914 -0.018 0.000 5.889 203 V HA -0.293 3.827 4.120 -0.000 0.000 0.209 203 V C 0.167 176.224 176.094 -0.061 0.000 0.681 203 V CA 0.862 63.136 62.300 -0.043 0.000 0.547 203 V CB -2.117 29.672 31.823 -0.055 0.000 0.309 203 V HN 0.353 nan 8.190 nan 0.000 0.471 204 K N 3.557 123.930 120.400 -0.045 0.000 2.098 204 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 204 K C -1.059 175.498 176.600 -0.072 0.000 0.999 204 K CA -1.852 54.407 56.287 -0.046 0.000 0.924 204 K CB 0.794 33.285 32.500 -0.015 0.000 1.028 204 K HN 0.102 nan 8.250 nan 0.000 0.466 205 P HA -0.166 nan 4.420 nan 0.000 0.202 205 P C -1.114 176.157 177.300 -0.047 0.000 1.121 205 P CA 1.432 64.487 63.100 -0.075 0.000 0.939 205 P CB 0.221 31.904 31.700 -0.028 0.000 0.761 206 A N -2.473 120.331 122.820 -0.028 0.000 1.943 206 A HA 0.260 4.580 4.320 -0.000 0.000 0.293 206 A C -0.112 177.460 177.584 -0.020 0.000 1.143 206 A CA -0.523 51.500 52.037 -0.023 0.000 0.916 206 A CB -0.518 18.471 19.000 -0.018 0.000 1.297 206 A HN -0.040 nan 8.150 nan 0.000 0.372 207 V N 1.545 121.445 119.914 -0.023 0.000 3.488 207 V HA -0.066 4.054 4.120 -0.000 0.000 0.286 207 V C 1.973 178.052 176.094 -0.025 0.000 1.206 207 V CA 1.398 63.681 62.300 -0.028 0.000 1.238 207 V CB -1.330 30.474 31.823 -0.032 0.000 1.004 207 V HN 0.894 nan 8.190 nan 0.000 0.445 208 K N 1.287 121.676 120.400 -0.020 0.000 2.189 208 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 208 K C 1.303 177.892 176.600 -0.018 0.000 1.046 208 K CA 1.458 57.735 56.287 -0.017 0.000 0.928 208 K CB -0.125 32.367 32.500 -0.013 0.000 0.720 208 K HN 0.690 nan 8.250 nan 0.000 0.458 209 A N 0.000 122.808 122.820 -0.021 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 209 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486