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 2cx7_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELFTEAWAQA YcRKLNESEA YRKAASTWEG SLALAVRPDP KAGFPKGVAV DATA SEQUENCE VLDLWHGAcR GAKAVEGEAE ADFVIEADLA TWQEVLEGRL EPLSALXRGL DATA SEQUENCE LELKKGTIAA LAPYAQAAQE LVKVAREVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.579 176.600 -0.035 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.722 29.700 0.036 0.000 0.812 3 L N 3.987 125.040 121.223 -0.283 0.000 2.678 3 L HA -0.032 4.299 4.340 -0.015 0.000 0.285 3 L C 0.261 176.711 176.870 -0.698 0.000 1.233 3 L CA 1.543 55.848 54.840 -0.891 0.000 0.920 3 L CB -0.861 40.627 42.059 -0.953 0.000 1.176 3 L HN 0.828 nan 8.230 nan 0.000 0.495 4 F N 0.745 120.147 119.950 -0.913 0.000 2.935 4 F HA -0.357 4.159 4.527 -0.018 0.000 0.317 4 F C 1.171 176.862 175.800 -0.181 0.000 0.699 4 F CA 0.504 58.177 58.000 -0.544 0.000 1.127 4 F CB -2.136 36.508 39.000 -0.594 0.000 1.491 4 F HN 0.735 nan 8.300 nan 0.000 0.337 5 T N -2.407 112.231 114.554 0.140 0.000 2.788 5 T HA 0.303 4.644 4.350 -0.015 0.000 0.280 5 T C 0.913 175.726 174.700 0.188 0.000 0.984 5 T CA 0.108 62.295 62.100 0.145 0.000 0.972 5 T CB 1.758 70.710 68.868 0.139 0.000 1.039 5 T HN 0.183 nan 8.240 nan 0.000 0.530 6 E N 0.702 120.979 120.200 0.127 0.000 2.077 6 E HA -0.087 4.253 4.350 -0.015 0.000 0.193 6 E C 2.241 178.918 176.600 0.128 0.000 0.989 6 E CA 1.812 58.279 56.400 0.112 0.000 0.800 6 E CB -0.994 28.748 29.700 0.070 0.000 0.746 6 E HN 0.772 nan 8.360 nan 0.000 0.452 7 A N -0.233 122.663 122.820 0.126 0.000 1.933 7 A HA -0.152 4.159 4.320 -0.015 0.000 0.218 7 A C 2.134 179.799 177.584 0.135 0.000 1.175 7 A CA 1.462 53.562 52.037 0.105 0.000 0.628 7 A CB -1.264 17.791 19.000 0.091 0.000 0.814 7 A HN 0.640 nan 8.150 nan 0.000 0.444 8 W N 0.466 121.775 121.300 0.014 0.000 2.381 8 W HA -0.048 4.604 4.660 -0.012 0.000 0.301 8 W C 2.475 179.025 176.519 0.051 0.000 1.205 8 W CA 1.997 59.346 57.345 0.006 0.000 1.285 8 W CB -0.108 29.335 29.460 -0.027 0.000 1.133 8 W HN 0.355 nan 8.180 nan 0.000 0.521 9 A N -0.101 122.941 122.820 0.371 0.000 1.883 9 A HA -0.299 4.011 4.320 -0.015 0.000 0.217 9 A C 1.828 179.444 177.584 0.053 0.000 1.186 9 A CA 2.167 54.360 52.037 0.261 0.000 0.624 9 A CB -1.052 18.087 19.000 0.231 0.000 0.822 9 A HN 0.407 nan 8.150 nan 0.000 0.444 10 Q N -0.530 119.287 119.800 0.029 0.000 2.084 10 Q HA -0.025 4.306 4.340 -0.015 0.000 0.202 10 Q C 2.185 178.138 176.000 -0.079 0.000 0.978 10 Q CA 1.993 57.784 55.803 -0.020 0.000 0.844 10 Q CB -0.586 28.151 28.738 -0.003 0.000 0.898 10 Q HN 0.616 nan 8.270 nan 0.000 0.426 11 A N -0.851 121.893 122.820 -0.127 0.000 1.930 11 A HA -0.193 4.118 4.320 -0.015 0.000 0.217 11 A C 1.937 179.381 177.584 -0.233 0.000 1.175 11 A CA 1.484 53.409 52.037 -0.187 0.000 0.627 11 A CB -0.925 17.930 19.000 -0.240 0.000 0.815 11 A HN 0.560 nan 8.150 nan 0.000 0.443 12 Y N -0.180 119.785 120.300 -0.558 0.000 2.200 12 Y HA -0.211 4.331 4.550 -0.014 0.000 0.290 12 Y C 2.652 178.349 175.900 -0.338 0.000 1.137 12 Y CA 0.758 58.500 58.100 -0.596 0.000 1.163 12 Y CB -1.128 36.804 38.460 -0.879 0.000 0.988 12 Y HN 0.420 nan 8.280 nan 0.000 0.518 13 c N 0.884 119.339 118.600 -0.240 0.000 2.429 13 c HA -0.149 4.411 4.570 -0.015 0.000 0.277 13 c C 2.979 176.952 174.090 -0.195 0.000 1.262 13 c CA 1.637 57.808 56.329 -0.264 0.000 1.733 13 c CB -1.252 41.171 42.510 -0.144 0.000 2.010 13 c HN 0.647 nan 8.230 nan 0.000 0.483 14 R N 0.321 120.739 120.500 -0.137 0.000 2.073 14 R HA -0.099 4.232 4.340 -0.015 0.000 0.234 14 R C 2.345 178.586 176.300 -0.098 0.000 1.134 14 R CA 1.349 57.392 56.100 -0.095 0.000 0.952 14 R CB -0.229 30.026 30.300 -0.076 0.000 0.850 14 R HN 0.393 nan 8.270 nan 0.000 0.433 15 K N 0.653 120.983 120.400 -0.117 0.000 2.097 15 K HA -0.128 4.182 4.320 -0.015 0.000 0.206 15 K C 2.106 178.641 176.600 -0.107 0.000 1.049 15 K CA 1.099 57.332 56.287 -0.091 0.000 0.933 15 K CB -0.242 32.214 32.500 -0.073 0.000 0.717 15 K HN 0.303 nan 8.250 nan 0.000 0.442 16 L N 1.161 122.253 121.223 -0.219 0.000 2.093 16 L HA -0.175 4.156 4.340 -0.015 0.000 0.208 16 L C 1.915 178.745 176.870 -0.068 0.000 1.085 16 L CA 0.927 55.598 54.840 -0.281 0.000 0.755 16 L CB -0.393 41.300 42.059 -0.609 0.000 0.904 16 L HN 0.163 nan 8.230 nan 0.000 0.435 17 N N 0.143 118.807 118.700 -0.060 0.000 2.381 17 N HA -0.144 4.586 4.740 -0.015 0.000 0.182 17 N C 1.375 176.899 175.510 0.023 0.000 1.025 17 N CA 0.990 54.047 53.050 0.011 0.000 0.888 17 N CB 0.035 38.519 38.487 -0.006 0.000 0.965 17 N HN 0.495 nan 8.380 nan 0.000 0.438 18 E N -0.310 119.891 120.200 0.001 0.000 2.474 18 E HA 0.055 4.395 4.350 -0.015 0.000 0.194 18 E C 0.024 176.639 176.600 0.026 0.000 1.041 18 E CA -0.099 56.307 56.400 0.009 0.000 0.874 18 E CB 0.337 30.033 29.700 -0.007 0.000 0.914 18 E HN -0.034 nan 8.360 nan 0.000 0.498 19 S N 1.273 117.000 115.700 0.045 0.000 2.399 19 S HA 0.032 4.492 4.470 -0.015 0.000 0.301 19 S C 0.857 175.513 174.600 0.094 0.000 1.093 19 S CA -0.391 57.852 58.200 0.073 0.000 1.077 19 S CB 0.870 64.127 63.200 0.095 0.000 0.980 19 S HN 0.248 nan 8.310 nan 0.000 0.494 20 E N 4.815 125.051 120.200 0.060 0.000 2.150 20 E HA -0.091 4.250 4.350 -0.015 0.000 0.193 20 E C 1.927 178.551 176.600 0.041 0.000 0.985 20 E CA 1.239 57.666 56.400 0.044 0.000 0.814 20 E CB -0.224 29.493 29.700 0.028 0.000 0.752 20 E HN 0.845 nan 8.360 nan 0.000 0.466 21 A N 0.290 123.144 122.820 0.055 0.000 1.902 21 A HA -0.201 4.110 4.320 -0.015 0.000 0.217 21 A C 2.060 179.678 177.584 0.056 0.000 1.181 21 A CA 1.496 53.562 52.037 0.050 0.000 0.623 21 A CB -0.910 18.126 19.000 0.060 0.000 0.818 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 Y N 0.223 120.521 120.300 -0.003 0.000 2.200 22 Y HA -0.133 4.408 4.550 -0.014 0.000 0.290 22 Y C 2.466 178.363 175.900 -0.005 0.000 1.137 22 Y CA 1.900 59.991 58.100 -0.015 0.000 1.163 22 Y CB -0.391 38.045 38.460 -0.040 0.000 0.988 22 Y HN 0.289 nan 8.280 nan 0.000 0.518 23 R N 0.617 121.064 120.500 -0.089 0.000 2.083 23 R HA -0.198 4.133 4.340 -0.015 0.000 0.237 23 R C 2.160 178.365 176.300 -0.159 0.000 1.137 23 R CA 2.190 58.216 56.100 -0.124 0.000 0.951 23 R CB -0.125 30.184 30.300 0.015 0.000 0.851 23 R HN 0.340 nan 8.270 nan 0.000 0.434 24 K N -0.528 119.811 120.400 -0.101 0.000 2.062 24 K HA -0.030 4.281 4.320 -0.015 0.000 0.205 24 K C 2.063 178.603 176.600 -0.100 0.000 1.051 24 K CA 1.157 57.398 56.287 -0.078 0.000 0.941 24 K CB -0.053 32.423 32.500 -0.040 0.000 0.719 24 K HN 0.200 nan 8.250 nan 0.000 0.440 25 A N 1.221 123.961 122.820 -0.133 0.000 1.969 25 A HA -0.019 4.292 4.320 -0.015 0.000 0.218 25 A C 1.989 179.514 177.584 -0.099 0.000 1.169 25 A CA 1.672 53.647 52.037 -0.103 0.000 0.635 25 A CB -0.255 18.699 19.000 -0.076 0.000 0.810 25 A HN 0.293 nan 8.150 nan 0.000 0.445 26 A N 0.049 122.686 122.820 -0.304 0.000 2.545 26 A HA 0.397 4.707 4.320 -0.015 0.000 0.277 26 A C 1.815 179.362 177.584 -0.061 0.000 1.301 26 A CA 0.866 52.777 52.037 -0.210 0.000 0.935 26 A CB -0.702 17.872 19.000 -0.710 0.000 1.093 26 A HN 0.794 nan 8.150 nan 0.000 0.519 27 S N 0.219 115.881 115.700 -0.063 0.000 2.407 27 S HA -0.226 4.235 4.470 -0.015 0.000 0.235 27 S C 1.649 176.175 174.600 -0.123 0.000 1.036 27 S CA 2.284 60.444 58.200 -0.067 0.000 1.013 27 S CB -0.953 62.203 63.200 -0.074 0.000 0.820 27 S HN 0.915 nan 8.310 nan 0.000 0.476 28 T N -3.788 110.752 114.554 -0.024 0.000 3.054 28 T HA 0.176 4.516 4.350 -0.015 0.000 0.255 28 T C 0.278 174.972 174.700 -0.010 0.000 1.035 28 T CA -0.714 61.316 62.100 -0.118 0.000 0.941 28 T CB -0.389 68.457 68.868 -0.036 0.000 1.026 28 T HN 0.562 nan 8.240 nan 0.000 0.533 29 W N 2.827 124.052 121.300 -0.126 0.000 2.223 29 W HA 0.337 4.988 4.660 -0.015 0.000 0.334 29 W C -1.103 175.205 176.519 -0.351 0.000 1.334 29 W CA 0.247 57.341 57.345 -0.418 0.000 1.246 29 W CB 0.257 29.395 29.460 -0.536 0.000 1.184 29 W HN 0.319 nan 8.180 nan 0.000 0.563 30 E N 3.584 122.911 120.200 -1.456 0.000 2.274 30 E HA 0.568 4.909 4.350 -0.015 0.000 0.269 30 E C -0.464 175.572 176.600 -0.941 0.000 0.891 30 E CA -0.548 55.218 56.400 -1.057 0.000 0.784 30 E CB 1.654 30.825 29.700 -0.881 0.000 1.225 30 E HN 0.684 nan 8.360 nan 0.000 0.412 31 G N 1.383 110.039 108.800 -0.240 0.000 2.326 31 G HA2 0.049 4.000 3.960 -0.015 0.000 0.478 31 G HA3 0.049 4.000 3.960 -0.015 0.000 0.478 31 G C -0.544 174.636 174.900 0.466 0.000 1.551 31 G CA -0.684 44.486 45.100 0.116 0.000 0.946 31 G HN 0.493 nan 8.290 nan 0.000 0.671 32 S N -0.395 115.531 115.700 0.376 0.000 2.580 32 S HA 0.766 5.227 4.470 -0.015 0.000 0.274 32 S C -0.190 174.652 174.600 0.403 0.000 1.329 32 S CA -0.404 57.995 58.200 0.331 0.000 1.036 32 S CB 1.959 65.281 63.200 0.204 0.000 0.919 32 S HN 1.942 nan 8.310 nan 0.000 0.515 33 L N 1.422 122.813 121.223 0.281 0.000 2.436 33 L HA 0.806 5.137 4.340 -0.015 0.000 0.268 33 L C -0.709 176.246 176.870 0.142 0.000 0.974 33 L CA -0.534 54.452 54.840 0.244 0.000 0.826 33 L CB 1.619 43.751 42.059 0.122 0.000 1.291 33 L HN 1.011 nan 8.230 nan 0.000 0.406 34 A N 5.816 128.720 122.820 0.140 0.000 2.318 34 A HA 0.772 5.083 4.320 -0.015 0.000 0.324 34 A C -1.240 176.366 177.584 0.037 0.000 1.170 34 A CA -0.513 51.561 52.037 0.062 0.000 0.810 34 A CB 0.790 19.822 19.000 0.053 0.000 1.198 34 A HN 0.711 nan 8.150 nan 0.000 0.484 35 L N 2.709 123.874 121.223 -0.098 0.000 2.277 35 L HA 0.588 4.919 4.340 -0.015 0.000 0.284 35 L C 0.425 177.047 176.870 -0.413 0.000 1.028 35 L CA -0.322 54.346 54.840 -0.287 0.000 0.835 35 L CB 1.253 42.945 42.059 -0.611 0.000 1.215 35 L HN 0.767 nan 8.230 nan 0.000 0.425 36 A N 3.896 126.650 122.820 -0.110 0.000 2.304 36 A HA 0.724 5.035 4.320 -0.015 0.000 0.323 36 A C -0.356 177.252 177.584 0.040 0.000 1.195 36 A CA -0.467 51.502 52.037 -0.113 0.000 0.826 36 A CB 1.367 20.371 19.000 0.007 0.000 1.184 36 A HN 0.396 nan 8.150 nan 0.000 0.496 37 V N 4.204 124.012 119.914 -0.177 0.000 2.370 37 V HA 0.272 4.383 4.120 -0.015 0.000 0.279 37 V C 0.689 176.822 176.094 0.065 0.000 1.029 37 V CA -0.587 61.721 62.300 0.014 0.000 0.870 37 V CB 0.973 32.696 31.823 -0.168 0.000 0.984 37 V HN 0.981 nan 8.190 nan 0.000 0.451 38 R N 4.281 124.862 120.500 0.135 0.000 2.734 38 R HA 0.178 4.508 4.340 -0.015 0.000 0.266 38 R C -2.318 174.052 176.300 0.116 0.000 1.044 38 R CA -1.376 54.782 56.100 0.097 0.000 1.128 38 R CB 0.101 30.449 30.300 0.080 0.000 1.010 38 R HN 0.439 nan 8.270 nan 0.000 0.461 39 P HA -0.164 nan 4.420 nan 0.000 0.257 39 P C -0.815 176.551 177.300 0.110 0.000 1.162 39 P CA 1.078 64.238 63.100 0.102 0.000 0.762 39 P CB 0.294 32.033 31.700 0.065 0.000 0.753 40 D N 4.766 125.249 120.400 0.139 0.000 2.328 40 D HA 0.190 4.821 4.640 -0.015 0.000 0.243 40 D C -2.149 174.171 176.300 0.032 0.000 1.324 40 D CA -2.084 51.969 54.000 0.088 0.000 0.966 40 D CB 1.035 41.907 40.800 0.120 0.000 1.324 40 D HN -0.017 nan 8.370 nan 0.000 0.549 41 P HA -0.156 nan 4.420 nan 0.000 0.213 41 P C 1.096 178.363 177.300 -0.056 0.000 1.170 41 P CA 1.457 64.552 63.100 -0.008 0.000 0.902 41 P CB 0.323 32.024 31.700 0.001 0.000 0.789 42 K N -0.734 119.633 120.400 -0.054 0.000 2.286 42 K HA -0.082 4.229 4.320 -0.015 0.000 0.203 42 K C 1.801 178.318 176.600 -0.139 0.000 1.045 42 K CA 1.413 57.655 56.287 -0.075 0.000 0.935 42 K CB -0.477 31.992 32.500 -0.052 0.000 0.737 42 K HN 0.122 nan 8.250 nan 0.000 0.460 43 A N 0.163 122.861 122.820 -0.203 0.000 2.308 43 A HA 0.279 4.589 4.320 -0.015 0.000 0.217 43 A C 1.326 178.473 177.584 -0.729 0.000 1.216 43 A CA 0.570 52.361 52.037 -0.411 0.000 0.864 43 A CB 0.046 18.816 19.000 -0.383 0.000 0.902 43 A HN 0.353 nan 8.150 nan 0.000 0.499 44 G N -1.336 107.214 108.800 -0.417 0.000 2.136 44 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.242 44 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.242 44 G C 0.095 174.935 174.900 -0.100 0.000 0.989 44 G CA 0.318 45.237 45.100 -0.301 0.000 0.682 44 G HN 0.593 nan 8.290 nan 0.000 0.522 45 F N 0.718 120.677 119.950 0.015 0.000 2.627 45 F HA 0.268 4.795 4.527 -0.000 0.000 0.329 45 F C -0.495 175.312 175.800 0.012 0.000 1.378 45 F CA -1.676 56.332 58.000 0.013 0.000 1.134 45 F CB 1.119 40.130 39.000 0.018 0.000 1.229 45 F HN -0.003 nan 8.300 nan 0.000 0.537 46 P HA -0.245 nan 4.420 nan 0.000 0.217 46 P C 0.771 178.121 177.300 0.083 0.000 1.148 46 P CA 1.725 64.879 63.100 0.091 0.000 0.828 46 P CB 0.167 31.904 31.700 0.061 0.000 0.783 47 K N -0.973 119.479 120.400 0.087 0.000 2.414 47 K HA 0.352 4.662 4.320 -0.015 0.000 0.204 47 K C 0.908 177.535 176.600 0.046 0.000 1.026 47 K CA 0.202 56.522 56.287 0.055 0.000 1.108 47 K CB 0.063 32.586 32.500 0.038 0.000 0.855 47 K HN 0.168 nan 8.250 nan 0.000 0.517 48 G N 0.963 109.813 108.800 0.082 0.000 2.819 48 G HA2 -0.154 3.796 3.960 -0.015 0.000 0.682 48 G HA3 -0.154 3.796 3.960 -0.015 0.000 0.682 48 G C -0.444 174.400 174.900 -0.093 0.000 1.481 48 G CA -0.404 44.717 45.100 0.034 0.000 0.904 48 G HN 0.662 nan 8.290 nan 0.000 0.563 49 V N -2.313 117.434 119.914 -0.278 0.000 3.159 49 V HA 1.111 5.222 4.120 -0.015 0.000 0.308 49 V C 0.206 176.057 176.094 -0.406 0.000 1.190 49 V CA -0.162 61.900 62.300 -0.396 0.000 1.037 49 V CB 1.453 32.831 31.823 -0.742 0.000 1.060 49 V HN 2.911 nan 8.190 nan 0.000 0.437 50 A N 1.020 123.637 122.820 -0.337 0.000 2.574 50 A HA 0.832 5.142 4.320 -0.015 0.000 0.297 50 A C -1.314 176.127 177.584 -0.239 0.000 1.062 50 A CA -0.560 51.280 52.037 -0.328 0.000 0.686 50 A CB 1.994 20.882 19.000 -0.187 0.000 1.285 50 A HN 1.546 nan 8.150 nan 0.000 0.403 51 V N 2.018 121.785 119.914 -0.245 0.000 2.370 51 V HA 0.447 4.558 4.120 -0.015 0.000 0.279 51 V C -0.309 175.776 176.094 -0.014 0.000 1.029 51 V CA -0.407 61.860 62.300 -0.055 0.000 0.870 51 V CB 1.328 33.199 31.823 0.079 0.000 0.984 51 V HN 0.655 nan 8.190 nan 0.000 0.451 52 V N 7.127 127.052 119.914 0.019 0.000 2.370 52 V HA 0.481 4.592 4.120 -0.015 0.000 0.283 52 V C -0.161 175.962 176.094 0.048 0.000 1.023 52 V CA -0.483 61.837 62.300 0.034 0.000 0.857 52 V CB 1.434 33.274 31.823 0.028 0.000 0.985 52 V HN 0.620 nan 8.190 nan 0.000 0.443 53 L N 3.778 125.033 121.223 0.054 0.000 2.313 53 L HA 0.535 4.866 4.340 -0.015 0.000 0.283 53 L C -0.266 176.654 176.870 0.084 0.000 1.013 53 L CA -0.535 54.324 54.840 0.031 0.000 0.816 53 L CB 1.782 43.820 42.059 -0.035 0.000 1.236 53 L HN 0.516 nan 8.230 nan 0.000 0.419 54 D N 4.605 125.051 120.400 0.077 0.000 2.522 54 D HA 0.314 4.945 4.640 -0.015 0.000 0.218 54 D C -0.474 175.932 176.300 0.177 0.000 1.149 54 D CA -0.113 53.962 54.000 0.124 0.000 0.981 54 D CB 0.181 41.024 40.800 0.071 0.000 1.041 54 D HN 0.290 nan 8.370 nan 0.000 0.518 55 L N 2.421 123.808 121.223 0.273 0.000 2.350 55 L HA 0.482 4.812 4.340 -0.015 0.000 0.275 55 L C -0.158 177.031 176.870 0.532 0.000 1.099 55 L CA -0.677 54.379 54.840 0.360 0.000 0.808 55 L CB 1.326 43.581 42.059 0.327 0.000 1.149 55 L HN 0.293 nan 8.230 nan 0.000 0.442 56 W N 4.210 125.642 121.300 0.220 0.000 3.423 56 W HA 0.220 4.870 4.660 -0.016 0.000 0.330 56 W C -0.304 176.307 176.519 0.153 0.000 1.102 56 W CA -0.482 56.921 57.345 0.096 0.000 1.261 56 W CB 0.744 30.155 29.460 -0.083 0.000 1.283 56 W HN 0.749 nan 8.180 nan 0.000 0.447 57 H N 3.243 122.174 119.070 -0.232 0.000 2.655 57 H HA -0.216 4.331 4.556 -0.015 0.000 0.313 57 H C 1.389 176.718 175.328 0.002 0.000 1.141 57 H CA 1.272 57.235 56.048 -0.141 0.000 1.138 57 H CB -1.088 28.601 29.762 -0.121 0.000 1.446 57 H HN 0.951 nan 8.280 nan 0.000 0.415 58 G N -1.755 107.106 108.800 0.102 0.000 2.175 58 G HA2 -0.177 3.774 3.960 -0.015 0.000 0.244 58 G HA3 -0.177 3.774 3.960 -0.015 0.000 0.244 58 G C 0.264 175.269 174.900 0.174 0.000 0.982 58 G CA 0.097 45.171 45.100 -0.042 0.000 0.641 58 G HN 1.066 nan 8.290 nan 0.000 0.527 59 A N -1.246 121.726 122.820 0.253 0.000 2.313 59 A HA 0.771 5.081 4.320 -0.015 0.000 0.323 59 A C 0.203 177.916 177.584 0.215 0.000 1.133 59 A CA 0.128 52.301 52.037 0.227 0.000 0.847 59 A CB 1.706 20.817 19.000 0.186 0.000 1.308 59 A HN 1.655 nan 8.150 nan 0.000 0.475 60 c N 1.365 120.025 118.600 0.099 0.000 2.291 60 c HA 0.523 5.083 4.570 -0.015 0.000 0.322 60 c C 1.316 175.423 174.090 0.028 0.000 1.205 60 c CA -0.633 55.711 56.329 0.024 0.000 1.495 60 c CB -0.832 41.606 42.510 -0.119 0.000 2.127 60 c HN 0.934 nan 8.230 nan 0.000 0.452 61 R N 3.076 123.610 120.500 0.057 0.000 2.235 61 R HA 0.258 4.589 4.340 -0.015 0.000 0.213 61 R C 1.039 177.338 176.300 -0.001 0.000 1.059 61 R CA 0.835 56.948 56.100 0.022 0.000 0.997 61 R CB 0.173 30.479 30.300 0.010 0.000 0.884 61 R HN 0.889 nan 8.270 nan 0.000 0.462 62 G N -0.915 107.884 108.800 -0.001 0.000 2.377 62 G HA2 0.521 4.471 3.960 -0.015 0.000 0.297 62 G HA3 0.521 4.471 3.960 -0.015 0.000 0.297 62 G C -2.032 172.863 174.900 -0.008 0.000 1.547 62 G CA -0.227 44.868 45.100 -0.009 0.000 0.833 62 G HN 0.177 nan 8.290 nan 0.000 0.583 63 A N 0.392 123.209 122.820 -0.005 0.000 2.572 63 A HA 1.003 5.314 4.320 -0.015 0.000 0.295 63 A C -0.643 176.958 177.584 0.030 0.000 1.072 63 A CA -0.312 51.733 52.037 0.012 0.000 0.691 63 A CB 2.095 21.097 19.000 0.003 0.000 1.291 63 A HN 1.614 nan 8.150 nan 0.000 0.404 64 K N 0.112 120.538 120.400 0.044 0.000 2.556 64 K HA 0.813 5.124 4.320 -0.015 0.000 0.274 64 K C -0.962 175.665 176.600 0.044 0.000 0.966 64 K CA -0.519 55.793 56.287 0.041 0.000 0.865 64 K CB 2.134 34.648 32.500 0.023 0.000 1.444 64 K HN 1.368 nan 8.250 nan 0.000 0.433 65 A N 1.539 124.381 122.820 0.038 0.000 2.288 65 A HA 0.640 4.950 4.320 -0.015 0.000 0.320 65 A C -0.326 177.246 177.584 -0.020 0.000 1.217 65 A CA -0.608 51.433 52.037 0.007 0.000 0.840 65 A CB 0.926 19.944 19.000 0.031 0.000 1.179 65 A HN 0.798 nan 8.150 nan 0.000 0.504 66 V N 0.243 120.125 119.914 -0.054 0.000 2.864 66 V HA 0.723 4.833 4.120 -0.015 0.000 0.314 66 V C -0.497 175.553 176.094 -0.074 0.000 1.073 66 V CA -0.896 61.376 62.300 -0.046 0.000 0.956 66 V CB 1.654 33.458 31.823 -0.033 0.000 1.023 66 V HN 0.879 nan 8.190 nan 0.000 0.435 67 E N 1.833 122.005 120.200 -0.046 0.000 2.242 67 E HA 0.661 5.002 4.350 -0.015 0.000 0.275 67 E C 0.526 177.108 176.600 -0.031 0.000 1.002 67 E CA 0.074 56.448 56.400 -0.043 0.000 0.841 67 E CB 1.617 31.313 29.700 -0.008 0.000 1.109 67 E HN 1.573 nan 8.360 nan 0.000 0.394 68 G N 2.121 110.904 108.800 -0.028 0.000 2.593 68 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.237 68 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.237 68 G C -0.647 174.241 174.900 -0.020 0.000 1.312 68 G CA -0.730 44.362 45.100 -0.014 0.000 0.896 68 G HN 0.527 nan 8.290 nan 0.000 0.574 69 E N 1.159 121.354 120.200 -0.008 0.000 2.328 69 E HA 0.483 4.824 4.350 -0.015 0.000 0.265 69 E C 0.925 177.521 176.600 -0.006 0.000 1.057 69 E CA 0.692 57.089 56.400 -0.004 0.000 0.916 69 E CB 0.808 30.509 29.700 0.003 0.000 0.993 69 E HN 1.047 nan 8.360 nan 0.000 0.446 70 A N 4.150 126.966 122.820 -0.007 0.000 2.304 70 A HA 0.284 4.595 4.320 -0.015 0.000 0.271 70 A C 0.078 177.669 177.584 0.011 0.000 1.091 70 A CA -0.454 51.581 52.037 -0.003 0.000 0.812 70 A CB 0.579 19.573 19.000 -0.010 0.000 1.056 70 A HN 0.557 nan 8.150 nan 0.000 0.489 71 E N -0.012 120.198 120.200 0.016 0.000 2.145 71 E HA 0.593 4.934 4.350 -0.015 0.000 0.270 71 E C -0.573 176.051 176.600 0.040 0.000 0.906 71 E CA -0.405 56.008 56.400 0.022 0.000 0.761 71 E CB 1.817 31.526 29.700 0.015 0.000 1.116 71 E HN 0.898 nan 8.360 nan 0.000 0.408 72 A N 2.595 125.444 122.820 0.049 0.000 2.567 72 A HA 0.227 4.537 4.320 -0.015 0.000 0.291 72 A C -0.374 177.251 177.584 0.069 0.000 1.048 72 A CA -0.716 51.373 52.037 0.087 0.000 0.661 72 A CB 1.003 20.081 19.000 0.129 0.000 1.288 72 A HN 0.526 nan 8.150 nan 0.000 0.424 73 D N -0.284 120.179 120.400 0.105 0.000 2.178 73 D HA 0.048 4.679 4.640 -0.015 0.000 0.201 73 D C -0.307 175.841 176.300 -0.253 0.000 0.980 73 D CA 2.103 56.081 54.000 -0.037 0.000 0.842 73 D CB -0.081 40.775 40.800 0.092 0.000 0.948 73 D HN 0.359 nan 8.370 nan 0.000 0.472 74 F N -0.282 119.750 119.950 0.136 0.000 2.539 74 F HA 0.368 4.886 4.527 -0.016 0.000 0.318 74 F C -0.324 175.546 175.800 0.117 0.000 1.135 74 F CA -0.952 57.134 58.000 0.144 0.000 0.915 74 F CB 2.167 41.298 39.000 0.218 0.000 1.176 74 F HN -0.452 nan 8.300 nan 0.000 0.440 75 V N 5.231 125.284 119.914 0.230 0.000 2.407 75 V HA 0.473 4.584 4.120 -0.015 0.000 0.291 75 V C -0.267 175.936 176.094 0.182 0.000 1.018 75 V CA -0.657 61.745 62.300 0.169 0.000 0.842 75 V CB 1.808 33.689 31.823 0.097 0.000 0.996 75 V HN 0.557 nan 8.190 nan 0.000 0.426 76 I N 5.287 125.986 120.570 0.215 0.000 2.355 76 I HA 0.504 4.665 4.170 -0.015 0.000 0.288 76 I C 0.046 176.341 176.117 0.297 0.000 0.999 76 I CA -0.383 61.062 61.300 0.241 0.000 1.163 76 I CB 1.679 39.870 38.000 0.318 0.000 1.316 76 I HN 0.787 nan 8.210 nan 0.000 0.454 77 E N 6.530 126.837 120.200 0.180 0.000 2.227 77 E HA 0.917 5.258 4.350 -0.015 0.000 0.268 77 E C -1.271 175.356 176.600 0.044 0.000 0.907 77 E CA -0.894 55.620 56.400 0.190 0.000 0.786 77 E CB 2.656 32.422 29.700 0.111 0.000 1.191 77 E HN 0.629 nan 8.360 nan 0.000 0.411 78 A N 2.211 125.069 122.820 0.063 0.000 2.586 78 A HA 0.424 4.735 4.320 -0.015 0.000 0.290 78 A C -1.546 176.015 177.584 -0.038 0.000 1.086 78 A CA -0.991 50.915 52.037 -0.218 0.000 0.665 78 A CB 1.158 19.642 19.000 -0.861 0.000 1.279 78 A HN 0.662 nan 8.150 nan 0.000 0.423 79 D N 0.426 120.787 120.400 -0.064 0.000 2.372 79 D HA 0.274 4.904 4.640 -0.015 0.000 0.243 79 D C 1.458 177.845 176.300 0.144 0.000 1.121 79 D CA -0.289 53.741 54.000 0.050 0.000 0.898 79 D CB 1.035 41.844 40.800 0.015 0.000 1.202 79 D HN 0.479 nan 8.370 nan 0.000 0.428 80 L N 2.872 124.237 121.223 0.237 0.000 2.043 80 L HA -0.226 4.105 4.340 -0.015 0.000 0.212 80 L C 1.924 178.940 176.870 0.244 0.000 1.075 80 L CA 2.235 57.275 54.840 0.334 0.000 0.752 80 L CB -0.813 41.416 42.059 0.284 0.000 0.891 80 L HN 0.488 nan 8.230 nan 0.000 0.432 81 A N -1.755 121.142 122.820 0.128 0.000 1.933 81 A HA -0.202 4.109 4.320 -0.015 0.000 0.218 81 A C 2.253 179.873 177.584 0.059 0.000 1.175 81 A CA 2.262 54.346 52.037 0.078 0.000 0.628 81 A CB -1.174 17.849 19.000 0.038 0.000 0.814 81 A HN 0.543 nan 8.150 nan 0.000 0.444 82 T N -1.590 112.967 114.554 0.005 0.000 2.777 82 T HA -0.189 4.151 4.350 -0.015 0.000 0.266 82 T C 1.524 176.192 174.700 -0.054 0.000 1.040 82 T CA 1.382 63.426 62.100 -0.093 0.000 1.141 82 T CB -0.363 68.360 68.868 -0.242 0.000 0.868 82 T HN 0.724 nan 8.240 nan 0.000 0.444 83 W N 1.581 122.916 121.300 0.058 0.000 2.363 83 W HA -0.090 4.559 4.660 -0.017 0.000 0.296 83 W C 2.769 179.338 176.519 0.084 0.000 1.212 83 W CA 0.669 58.068 57.345 0.090 0.000 1.260 83 W CB -0.163 29.390 29.460 0.155 0.000 1.131 83 W HN 0.320 nan 8.180 nan 0.000 0.530 84 Q N 1.037 121.007 119.800 0.283 0.000 2.084 84 Q HA -0.253 4.078 4.340 -0.015 0.000 0.202 84 Q C 1.742 177.805 176.000 0.106 0.000 0.978 84 Q CA 2.047 57.938 55.803 0.147 0.000 0.844 84 Q CB -0.217 28.575 28.738 0.090 0.000 0.898 84 Q HN 0.327 nan 8.270 nan 0.000 0.426 85 E N -0.436 119.814 120.200 0.084 0.000 2.110 85 E HA -0.157 4.183 4.350 -0.015 0.000 0.193 85 E C 2.058 178.697 176.600 0.065 0.000 0.988 85 E CA 1.407 57.837 56.400 0.051 0.000 0.804 85 E CB 0.089 29.801 29.700 0.019 0.000 0.745 85 E HN 0.191 nan 8.360 nan 0.000 0.458 86 V N 1.336 121.308 119.914 0.096 0.000 2.295 86 V HA -0.247 3.863 4.120 -0.015 0.000 0.246 86 V C 2.216 178.398 176.094 0.146 0.000 1.049 86 V CA 1.457 63.830 62.300 0.121 0.000 1.024 86 V CB -0.412 31.519 31.823 0.181 0.000 0.648 86 V HN 0.307 nan 8.190 nan 0.000 0.447 87 L N -0.351 120.976 121.223 0.173 0.000 2.131 87 L HA -0.163 4.168 4.340 -0.015 0.000 0.210 87 L C 2.401 179.319 176.870 0.079 0.000 1.092 87 L CA 1.492 56.407 54.840 0.126 0.000 0.759 87 L CB -0.677 41.441 42.059 0.097 0.000 0.903 87 L HN 0.426 nan 8.230 nan 0.000 0.435 88 E N 0.081 120.320 120.200 0.066 0.000 2.418 88 E HA -0.039 4.301 4.350 -0.015 0.000 0.197 88 E C 1.232 177.858 176.600 0.043 0.000 1.026 88 E CA 0.504 56.930 56.400 0.044 0.000 0.862 88 E CB 0.046 29.767 29.700 0.035 0.000 0.799 88 E HN 0.579 nan 8.360 nan 0.000 0.518 89 G N 1.572 110.404 108.800 0.053 0.000 2.142 89 G HA2 -0.305 3.645 3.960 -0.015 0.000 0.225 89 G HA3 -0.305 3.645 3.960 -0.015 0.000 0.225 89 G C 0.610 175.531 174.900 0.035 0.000 1.015 89 G CA 0.220 45.348 45.100 0.047 0.000 0.716 89 G HN 0.225 nan 8.290 nan 0.000 0.508 90 R N -1.454 119.065 120.500 0.032 0.000 2.397 90 R HA 0.426 4.757 4.340 -0.015 0.000 0.241 90 R C 0.094 176.402 176.300 0.014 0.000 0.914 90 R CA 0.015 56.127 56.100 0.021 0.000 1.071 90 R CB 0.664 30.974 30.300 0.017 0.000 1.116 90 R HN 0.301 nan 8.270 nan 0.000 0.524 91 L N 1.439 122.673 121.223 0.017 0.000 2.504 91 L HA 0.227 4.558 4.340 -0.015 0.000 0.265 91 L C -0.683 176.193 176.870 0.011 0.000 0.975 91 L CA -0.575 54.267 54.840 0.003 0.000 0.864 91 L CB 1.631 43.679 42.059 -0.017 0.000 1.212 91 L HN -0.103 nan 8.230 nan 0.000 0.416 92 E N 6.594 126.801 120.200 0.011 0.000 2.417 92 E HA 0.080 4.420 4.350 -0.015 0.000 0.261 92 E C -1.784 174.823 176.600 0.012 0.000 1.000 92 E CA -1.149 55.262 56.400 0.019 0.000 0.919 92 E CB 1.304 31.015 29.700 0.017 0.000 0.955 92 E HN 0.427 nan 8.360 nan 0.000 0.455 93 P HA -0.198 nan 4.420 nan 0.000 0.215 93 P C 1.681 178.989 177.300 0.014 0.000 1.157 93 P CA 1.185 64.297 63.100 0.021 0.000 0.874 93 P CB 0.164 31.901 31.700 0.061 0.000 0.790 94 L N 0.312 121.550 121.223 0.025 0.000 2.017 94 L HA -0.161 4.170 4.340 -0.015 0.000 0.208 94 L C 2.995 179.875 176.870 0.016 0.000 1.073 94 L CA 2.366 57.222 54.840 0.028 0.000 0.745 94 L CB -1.172 40.907 42.059 0.034 0.000 0.894 94 L HN 0.146 nan 8.230 nan 0.000 0.432 95 S N -0.162 115.543 115.700 0.009 0.000 2.402 95 S HA -0.116 4.344 4.470 -0.015 0.000 0.229 95 S C 2.129 176.723 174.600 -0.011 0.000 1.021 95 S CA 0.758 58.959 58.200 0.002 0.000 0.974 95 S CB -0.379 62.822 63.200 0.001 0.000 0.800 95 S HN 0.353 nan 8.310 nan 0.000 0.484 96 A N 1.836 124.642 122.820 -0.024 0.000 1.930 96 A HA 0.274 4.585 4.320 -0.015 0.000 0.217 96 A C 1.373 178.927 177.584 -0.050 0.000 1.175 96 A CA 0.553 52.559 52.037 -0.051 0.000 0.627 96 A CB -0.698 18.251 19.000 -0.085 0.000 0.815 96 A HN 0.539 nan 8.150 nan 0.000 0.443 100 G N 1.388 110.173 108.800 -0.025 0.000 2.175 100 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.244 100 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.244 100 G C 0.722 175.588 174.900 -0.058 0.000 0.982 100 G CA 0.387 45.468 45.100 -0.031 0.000 0.641 100 G HN 0.122 nan 8.290 nan 0.000 0.527 101 L N -0.427 120.751 121.223 -0.075 0.000 2.046 101 L HA 0.146 4.476 4.340 -0.015 0.000 0.208 101 L C 1.513 178.276 176.870 -0.178 0.000 1.077 101 L CA 1.100 55.873 54.840 -0.111 0.000 0.747 101 L CB -0.213 41.780 42.059 -0.110 0.000 0.896 101 L HN 0.249 nan 8.230 nan 0.000 0.432 102 L N 0.454 121.567 121.223 -0.183 0.000 2.272 102 L HA 0.260 4.590 4.340 -0.015 0.000 0.289 102 L C -0.002 176.802 176.870 -0.110 0.000 1.032 102 L CA -0.166 54.525 54.840 -0.248 0.000 0.810 102 L CB 1.615 43.516 42.059 -0.263 0.000 1.205 102 L HN 0.056 nan 8.230 nan 0.000 0.422 103 E N 3.604 123.757 120.200 -0.078 0.000 2.134 103 E HA 0.234 4.575 4.350 -0.015 0.000 0.278 103 E C -1.102 175.519 176.600 0.036 0.000 0.959 103 E CA -0.955 55.437 56.400 -0.013 0.000 0.783 103 E CB 1.546 31.239 29.700 -0.011 0.000 1.095 103 E HN 0.345 nan 8.360 nan 0.000 0.399 104 L N 5.637 126.893 121.223 0.055 0.000 2.385 104 L HA 0.191 4.521 4.340 -0.015 0.000 0.285 104 L C 0.792 177.706 176.870 0.072 0.000 1.125 104 L CA 0.347 55.244 54.840 0.095 0.000 0.890 104 L CB 0.448 42.579 42.059 0.120 0.000 1.251 104 L HN 0.555 nan 8.230 nan 0.000 0.445 105 K N 2.297 122.740 120.400 0.072 0.000 2.228 105 K HA 0.057 4.368 4.320 -0.015 0.000 0.202 105 K C -0.013 176.607 176.600 0.032 0.000 1.051 105 K CA 0.862 57.178 56.287 0.047 0.000 0.960 105 K CB 0.203 32.731 32.500 0.048 0.000 0.743 105 K HN 0.366 nan 8.250 nan 0.000 0.458 106 K N -0.851 119.573 120.400 0.039 0.000 2.482 106 K HA 0.535 4.846 4.320 -0.015 0.000 0.251 106 K C -0.930 175.632 176.600 -0.063 0.000 0.936 106 K CA 0.114 56.390 56.287 -0.019 0.000 0.791 106 K CB 1.850 34.335 32.500 -0.025 0.000 1.213 106 K HN 0.207 nan 8.250 nan 0.000 0.428 107 G N 0.951 109.656 108.800 -0.158 0.000 2.592 107 G HA2 0.020 3.971 3.960 -0.015 0.000 0.684 107 G HA3 0.020 3.971 3.960 -0.015 0.000 0.684 107 G C -0.992 173.912 174.900 0.006 0.000 1.291 107 G CA -0.424 44.510 45.100 -0.277 0.000 0.891 107 G HN 1.042 nan 8.290 nan 0.000 0.544 108 T N -1.864 112.772 114.554 0.137 0.000 2.863 108 T HA 0.693 5.034 4.350 -0.015 0.000 0.285 108 T C 1.607 176.466 174.700 0.265 0.000 1.009 108 T CA -0.155 62.049 62.100 0.173 0.000 0.989 108 T CB 1.653 70.595 68.868 0.123 0.000 1.004 108 T HN 0.826 nan 8.240 nan 0.000 0.455 109 I N 1.654 122.334 120.570 0.183 0.000 2.361 109 I HA -0.098 4.063 4.170 -0.015 0.000 0.251 109 I C 2.918 179.134 176.117 0.165 0.000 1.133 109 I CA 1.363 62.764 61.300 0.168 0.000 1.413 109 I CB -0.608 37.457 38.000 0.108 0.000 1.073 109 I HN 0.889 nan 8.210 nan 0.000 0.424 110 A N 0.896 123.803 122.820 0.145 0.000 1.972 110 A HA -0.146 4.165 4.320 -0.015 0.000 0.219 110 A C 2.504 180.190 177.584 0.170 0.000 1.169 110 A CA 1.840 53.953 52.037 0.126 0.000 0.635 110 A CB -0.596 18.462 19.000 0.095 0.000 0.810 110 A HN 0.441 nan 8.150 nan 0.000 0.446 111 A N -0.908 122.060 122.820 0.248 0.000 2.067 111 A HA 0.224 4.535 4.320 -0.015 0.000 0.217 111 A C 2.001 179.809 177.584 0.373 0.000 1.156 111 A CA 1.064 53.294 52.037 0.321 0.000 0.683 111 A CB -0.329 18.944 19.000 0.455 0.000 0.808 111 A HN 0.454 nan 8.150 nan 0.000 0.455 112 L N -1.381 120.031 121.223 0.315 0.000 2.354 112 L HA 0.056 4.386 4.340 -0.015 0.000 0.212 112 L C 2.923 179.939 176.870 0.243 0.000 1.091 112 L CA 0.600 55.600 54.840 0.266 0.000 0.828 112 L CB -0.386 41.757 42.059 0.139 0.000 0.973 112 L HN 0.369 nan 8.230 nan 0.000 0.461 113 A N 1.304 124.228 122.820 0.173 0.000 1.903 113 A HA -0.172 4.138 4.320 -0.015 0.000 0.219 113 A C -0.062 177.559 177.584 0.061 0.000 1.191 113 A CA 1.918 54.016 52.037 0.102 0.000 0.638 113 A CB -1.850 17.195 19.000 0.075 0.000 0.823 113 A HN 0.272 nan 8.150 nan 0.000 0.451 114 P HA -0.103 nan 4.420 nan 0.000 0.225 114 P C -0.098 177.013 177.300 -0.315 0.000 1.148 114 P CA 0.904 63.901 63.100 -0.171 0.000 0.779 114 P CB -0.116 31.429 31.700 -0.259 0.000 0.780 115 Y N -1.742 118.594 120.300 0.061 0.000 2.833 115 Y HA 0.446 4.987 4.550 -0.015 0.000 0.339 115 Y C 1.842 177.738 175.900 -0.007 0.000 1.032 115 Y CA -0.518 57.604 58.100 0.036 0.000 1.450 115 Y CB -0.659 37.851 38.460 0.084 0.000 1.296 115 Y HN -0.096 nan 8.280 nan 0.000 0.535 116 A N -0.039 122.828 122.820 0.080 0.000 1.908 116 A HA -0.286 4.025 4.320 -0.015 0.000 0.218 116 A C 2.153 179.768 177.584 0.052 0.000 1.181 116 A CA 2.011 54.081 52.037 0.056 0.000 0.627 116 A CB -0.219 18.799 19.000 0.029 0.000 0.818 116 A HN 0.453 nan 8.150 nan 0.000 0.445 117 Q N -0.332 119.492 119.800 0.041 0.000 2.079 117 Q HA 0.003 4.333 4.340 -0.015 0.000 0.200 117 Q C 2.090 178.126 176.000 0.061 0.000 0.974 117 Q CA 2.005 57.831 55.803 0.039 0.000 0.840 117 Q CB -0.658 28.090 28.738 0.016 0.000 0.898 117 Q HN 0.573 nan 8.270 nan 0.000 0.430 118 A N 0.087 122.950 122.820 0.072 0.000 1.933 118 A HA -0.061 4.250 4.320 -0.015 0.000 0.218 118 A C 2.252 179.894 177.584 0.097 0.000 1.175 118 A CA 1.815 53.894 52.037 0.071 0.000 0.628 118 A CB -1.050 17.956 19.000 0.010 0.000 0.814 118 A HN 0.473 nan 8.150 nan 0.000 0.444 119 A N -1.219 121.629 122.820 0.046 0.000 1.902 119 A HA -0.182 4.128 4.320 -0.015 0.000 0.217 119 A C 2.117 179.745 177.584 0.074 0.000 1.181 119 A CA 1.996 54.053 52.037 0.033 0.000 0.623 119 A CB -0.482 18.535 19.000 0.028 0.000 0.818 119 A HN 0.473 nan 8.150 nan 0.000 0.443 120 Q N -0.296 119.549 119.800 0.076 0.000 2.084 120 Q HA -0.130 4.201 4.340 -0.015 0.000 0.202 120 Q C 2.000 178.059 176.000 0.098 0.000 0.978 120 Q CA 1.686 57.536 55.803 0.078 0.000 0.844 120 Q CB -0.172 28.603 28.738 0.062 0.000 0.898 120 Q HN 0.634 nan 8.270 nan 0.000 0.426 121 E N -0.200 120.075 120.200 0.125 0.000 2.150 121 E HA -0.110 4.231 4.350 -0.015 0.000 0.193 121 E C 2.046 178.727 176.600 0.134 0.000 0.985 121 E CA 0.563 57.058 56.400 0.159 0.000 0.814 121 E CB -0.167 29.685 29.700 0.254 0.000 0.752 121 E HN 0.378 nan 8.360 nan 0.000 0.466 122 L N 0.319 121.611 121.223 0.115 0.000 2.017 122 L HA -0.180 4.150 4.340 -0.015 0.000 0.208 122 L C 2.523 179.499 176.870 0.176 0.000 1.073 122 L CA 0.848 55.725 54.840 0.061 0.000 0.745 122 L CB -0.451 41.627 42.059 0.032 0.000 0.894 122 L HN -0.002 nan 8.230 nan 0.000 0.432 123 V N -0.120 119.883 119.914 0.149 0.000 2.295 123 V HA -0.312 3.799 4.120 -0.015 0.000 0.246 123 V C 2.460 178.627 176.094 0.122 0.000 1.049 123 V CA 1.841 64.231 62.300 0.150 0.000 1.024 123 V CB -0.500 31.404 31.823 0.134 0.000 0.648 123 V HN 0.420 nan 8.190 nan 0.000 0.447 124 K N -0.360 120.103 120.400 0.105 0.000 2.057 124 K HA -0.134 4.177 4.320 -0.015 0.000 0.207 124 K C 2.035 178.685 176.600 0.083 0.000 1.049 124 K CA 1.441 57.778 56.287 0.084 0.000 0.931 124 K CB -0.408 32.136 32.500 0.074 0.000 0.714 124 K HN 0.326 nan 8.250 nan 0.000 0.440 125 V N 1.290 121.267 119.914 0.106 0.000 2.427 125 V HA -0.232 3.878 4.120 -0.015 0.000 0.248 125 V C 2.313 178.473 176.094 0.111 0.000 1.051 125 V CA 1.928 64.296 62.300 0.113 0.000 1.048 125 V CB -0.620 31.265 31.823 0.104 0.000 0.666 125 V HN 0.356 nan 8.190 nan 0.000 0.456 126 A N 0.257 123.134 122.820 0.096 0.000 1.902 126 A HA -0.275 4.036 4.320 -0.015 0.000 0.217 126 A C 2.400 180.009 177.584 0.040 0.000 1.181 126 A CA 2.143 54.083 52.037 -0.162 0.000 0.623 126 A CB -0.584 18.350 19.000 -0.110 0.000 0.818 126 A HN 0.499 nan 8.150 nan 0.000 0.443 127 R N 0.167 120.706 120.500 0.065 0.000 2.091 127 R HA -0.168 4.162 4.340 -0.015 0.000 0.238 127 R C 1.719 178.047 176.300 0.047 0.000 1.136 127 R CA 1.840 57.979 56.100 0.065 0.000 0.959 127 R CB -0.293 30.041 30.300 0.058 0.000 0.856 127 R HN 0.684 nan 8.270 nan 0.000 0.437 128 E N -0.173 120.045 120.200 0.029 0.000 2.478 128 E HA -0.088 4.253 4.350 -0.015 0.000 0.198 128 E C 1.799 178.388 176.600 -0.018 0.000 1.046 128 E CA 0.636 57.042 56.400 0.011 0.000 0.870 128 E CB 0.254 29.960 29.700 0.011 0.000 0.818 128 E HN 0.189 nan 8.360 nan 0.000 0.527 129 V N 1.931 121.814 119.914 -0.052 0.000 2.270 129 V HA -0.186 3.925 4.120 -0.015 0.000 0.245 129 V C 1.562 177.629 176.094 -0.046 0.000 1.043 129 V CA 1.189 63.397 62.300 -0.152 0.000 1.014 129 V CB -0.736 30.777 31.823 -0.517 0.000 0.645 129 V HN 0.306 nan 8.190 nan 0.000 0.447 130 A N 0.000 122.871 122.820 0.085 0.000 2.254 130 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 130 A CA 0.000 52.096 52.037 0.099 0.000 0.836 130 A CB 0.000 19.050 19.000 0.083 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486