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 1bs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 V N 2.853 122.784 119.914 0.028 0.000 2.461 2 V HA 0.376 4.496 4.120 0.000 0.000 0.275 2 V C -0.023 176.076 176.094 0.009 0.000 1.047 2 V CA -0.394 61.922 62.300 0.025 0.000 0.955 2 V CB 0.541 32.383 31.823 0.031 0.000 0.988 2 V HN 0.693 nan 8.190 nan 0.000 0.471 3 L N 3.840 125.062 121.223 -0.001 0.000 2.379 3 L HA 0.436 4.777 4.340 0.000 0.000 0.269 3 L C 0.534 177.393 176.870 -0.019 0.000 1.084 3 L CA -0.355 54.476 54.840 -0.016 0.000 0.802 3 L CB 0.845 42.886 42.059 -0.030 0.000 1.175 3 L HN 0.595 nan 8.230 nan 0.000 0.448 4 Q N 1.525 121.308 119.800 -0.028 0.000 2.297 4 Q HA 0.183 4.523 4.340 0.000 0.000 0.267 4 Q C -1.050 174.922 176.000 -0.047 0.000 1.006 4 Q CA -0.368 55.410 55.803 -0.042 0.000 0.896 4 Q CB 1.230 29.937 28.738 -0.053 0.000 1.186 4 Q HN 0.400 nan 8.270 nan 0.000 0.392 5 V N 6.315 126.206 119.914 -0.039 0.000 2.461 5 V HA 0.149 4.269 4.120 0.000 0.000 0.275 5 V C 0.471 176.535 176.094 -0.050 0.000 1.047 5 V CA -0.305 61.989 62.300 -0.010 0.000 0.955 5 V CB 0.796 32.661 31.823 0.070 0.000 0.988 5 V HN 0.690 nan 8.190 nan 0.000 0.471 6 L N 6.014 127.230 121.223 -0.011 0.000 2.426 6 L HA 0.360 4.700 4.340 0.000 0.000 0.271 6 L C 0.325 177.295 176.870 0.166 0.000 1.169 6 L CA 0.020 54.859 54.840 -0.002 0.000 0.836 6 L CB -0.050 42.027 42.059 0.029 0.000 1.112 6 L HN 0.669 nan 8.230 nan 0.000 0.465 7 H N 1.987 121.068 119.070 0.019 0.000 2.651 7 H HA 0.475 5.031 4.556 0.000 0.000 0.353 7 H C -0.108 175.230 175.328 0.017 0.000 1.178 7 H CA -1.252 54.810 56.048 0.023 0.000 1.224 7 H CB 2.116 31.891 29.762 0.021 0.000 1.702 7 H HN 0.545 nan 8.280 nan 0.000 0.550 8 I N 0.475 121.125 120.570 0.134 0.000 2.692 8 I HA 0.145 4.315 4.170 0.000 0.000 0.284 8 I C -1.969 174.187 176.117 0.065 0.000 1.159 8 I CA -1.702 59.634 61.300 0.060 0.000 1.423 8 I CB 0.683 38.684 38.000 0.002 0.000 1.380 8 I HN 0.476 nan 8.210 nan 0.000 0.580 9 P HA 0.124 nan 4.420 nan 0.000 0.259 9 P C -0.271 177.040 177.300 0.017 0.000 1.530 9 P CA -0.160 62.950 63.100 0.016 0.000 1.022 9 P CB -0.067 31.635 31.700 0.005 0.000 1.514 10 D N 1.618 122.037 120.400 0.032 0.000 2.648 10 D HA -0.108 4.532 4.640 0.000 0.000 0.229 10 D C 1.006 177.318 176.300 0.019 0.000 1.119 10 D CA 0.765 54.781 54.000 0.026 0.000 0.850 10 D CB 0.855 41.678 40.800 0.038 0.000 1.169 10 D HN 0.222 nan 8.370 nan 0.000 0.489 11 E N 2.952 123.156 120.200 0.007 0.000 2.435 11 E HA -0.063 4.287 4.350 0.000 0.000 0.195 11 E C 1.549 178.145 176.600 -0.006 0.000 1.029 11 E CA 0.174 56.570 56.400 -0.005 0.000 0.865 11 E CB 0.328 30.018 29.700 -0.017 0.000 0.833 11 E HN 0.427 nan 8.360 nan 0.000 0.510 12 R N 0.262 120.770 120.500 0.013 0.000 2.235 12 R HA -0.015 4.325 4.340 0.000 0.000 0.213 12 R C 1.681 178.038 176.300 0.096 0.000 1.059 12 R CA 0.279 56.395 56.100 0.027 0.000 0.997 12 R CB -0.019 30.331 30.300 0.083 0.000 0.884 12 R HN 0.050 nan 8.270 nan 0.000 0.462 13 L N 1.044 122.316 121.223 0.082 0.000 2.362 13 L HA -0.106 4.234 4.340 0.000 0.000 0.219 13 L C 1.659 178.575 176.870 0.076 0.000 1.134 13 L CA 1.577 56.477 54.840 0.102 0.000 0.807 13 L CB -0.373 41.738 42.059 0.087 0.000 0.927 13 L HN 0.095 nan 8.230 nan 0.000 0.447 14 R N -0.502 120.016 120.500 0.029 0.000 2.393 14 R HA 0.163 4.503 4.340 0.000 0.000 0.244 14 R C 0.300 176.592 176.300 -0.014 0.000 0.920 14 R CA -0.127 55.972 56.100 -0.000 0.000 1.076 14 R CB -0.081 30.205 30.300 -0.023 0.000 1.119 14 R HN 0.263 nan 8.270 nan 0.000 0.524 15 K N 1.145 121.535 120.400 -0.018 0.000 2.218 15 K HA 0.264 4.584 4.320 0.000 0.000 0.276 15 K C -0.152 176.456 176.600 0.014 0.000 1.022 15 K CA -0.320 55.924 56.287 -0.071 0.000 0.946 15 K CB 1.740 34.059 32.500 -0.300 0.000 1.000 15 K HN -0.239 nan 8.250 nan 0.000 0.468 16 V N 2.570 122.482 119.914 -0.004 0.000 2.546 16 V HA 0.237 4.357 4.120 0.000 0.000 0.284 16 V C 0.224 176.352 176.094 0.057 0.000 1.050 16 V CA -0.616 61.700 62.300 0.026 0.000 0.981 16 V CB 1.194 33.020 31.823 0.004 0.000 0.990 16 V HN 0.895 nan 8.190 nan 0.000 0.474 17 A N 5.713 128.582 122.820 0.082 0.000 2.340 17 A HA 0.537 4.857 4.320 0.000 0.000 0.268 17 A C 0.168 177.785 177.584 0.055 0.000 1.100 17 A CA -0.558 51.536 52.037 0.096 0.000 0.803 17 A CB 0.345 19.391 19.000 0.077 0.000 1.043 17 A HN 0.833 nan 8.150 nan 0.000 0.488 18 K N 2.254 122.687 120.400 0.055 0.000 2.098 18 K HA 0.423 4.743 4.320 0.000 0.000 0.261 18 K C -2.619 173.994 176.600 0.022 0.000 0.987 18 K CA -1.708 54.598 56.287 0.032 0.000 0.916 18 K CB 0.716 33.234 32.500 0.031 0.000 1.039 18 K HN 0.478 nan 8.250 nan 0.000 0.455 19 P HA 0.024 nan 4.420 nan 0.000 0.275 19 P C -0.259 177.046 177.300 0.007 0.000 1.228 19 P CA -0.405 62.700 63.100 0.007 0.000 0.786 19 P CB 0.541 32.242 31.700 0.003 0.000 0.927 20 V N 3.183 123.100 119.914 0.005 0.000 2.450 20 V HA -0.061 4.059 4.120 0.000 0.000 0.281 20 V C 1.986 178.084 176.094 0.006 0.000 1.019 20 V CA 0.780 63.083 62.300 0.006 0.000 1.062 20 V CB -0.190 31.637 31.823 0.005 0.000 0.979 20 V HN 0.602 nan 8.190 nan 0.000 0.477 21 E N 3.411 123.616 120.200 0.008 0.000 2.046 21 E HA -0.053 4.297 4.350 0.000 0.000 0.190 21 E C 0.898 177.503 176.600 0.009 0.000 0.982 21 E CA 1.086 57.490 56.400 0.007 0.000 0.800 21 E CB 0.306 30.011 29.700 0.008 0.000 0.756 21 E HN 0.804 nan 8.360 nan 0.000 0.449 22 E N -0.722 119.484 120.200 0.010 0.000 2.291 22 E HA 0.227 4.577 4.350 0.000 0.000 0.276 22 E C -1.486 175.123 176.600 0.015 0.000 0.896 22 E CA -0.466 55.942 56.400 0.013 0.000 0.774 22 E CB 1.740 31.447 29.700 0.012 0.000 1.227 22 E HN -0.158 nan 8.360 nan 0.000 0.413 23 V N 5.823 125.749 119.914 0.020 0.000 2.326 23 V HA 0.111 4.231 4.120 0.000 0.000 0.249 23 V C 0.057 176.166 176.094 0.024 0.000 1.114 23 V CA -0.179 62.135 62.300 0.024 0.000 1.028 23 V CB -0.901 30.942 31.823 0.034 0.000 1.170 23 V HN 0.560 nan 8.190 nan 0.000 0.494 24 N N 4.152 122.864 118.700 0.020 0.000 3.061 24 N HA 0.606 5.346 4.740 0.000 0.000 0.346 24 N C 1.024 176.547 175.510 0.020 0.000 1.392 24 N CA -0.211 52.851 53.050 0.019 0.000 0.762 24 N CB 0.767 39.263 38.487 0.015 0.000 1.367 24 N HN 0.193 nan 8.380 nan 0.000 0.607 25 A N -1.096 121.735 122.820 0.018 0.000 2.067 25 A HA -0.012 4.308 4.320 0.000 0.000 0.217 25 A C 1.651 179.246 177.584 0.018 0.000 1.156 25 A CA 0.729 52.778 52.037 0.020 0.000 0.683 25 A CB -0.618 18.392 19.000 0.017 0.000 0.808 25 A HN 0.611 nan 8.150 nan 0.000 0.455 26 E N 0.003 120.211 120.200 0.014 0.000 2.107 26 E HA -0.108 4.242 4.350 0.000 0.000 0.191 26 E C 1.866 178.472 176.600 0.010 0.000 0.982 26 E CA 0.647 57.053 56.400 0.011 0.000 0.809 26 E CB -0.211 29.494 29.700 0.008 0.000 0.756 26 E HN 0.491 nan 8.360 nan 0.000 0.459 27 I N 1.392 121.969 120.570 0.012 0.000 2.179 27 I HA -0.240 3.930 4.170 0.000 0.000 0.242 27 I C 2.304 178.431 176.117 0.018 0.000 1.088 27 I CA 1.270 62.576 61.300 0.010 0.000 1.357 27 I CB -1.083 36.925 38.000 0.014 0.000 1.051 27 I HN 0.147 nan 8.210 nan 0.000 0.409 28 Q N -0.280 119.537 119.800 0.028 0.000 2.226 28 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 28 Q C 2.323 178.352 176.000 0.047 0.000 0.975 28 Q CA 1.159 56.988 55.803 0.043 0.000 0.866 28 Q CB -0.150 28.614 28.738 0.044 0.000 0.915 28 Q HN 0.404 nan 8.270 nan 0.000 0.440 29 R N 0.709 121.228 120.500 0.033 0.000 2.090 29 R HA -0.082 4.258 4.340 0.000 0.000 0.228 29 R C 2.015 178.330 176.300 0.025 0.000 1.110 29 R CA 0.854 56.973 56.100 0.032 0.000 0.973 29 R CB -0.073 30.240 30.300 0.022 0.000 0.869 29 R HN 0.225 nan 8.270 nan 0.000 0.440 30 I N 0.506 121.081 120.570 0.008 0.000 2.264 30 I HA -0.271 3.899 4.170 0.000 0.000 0.248 30 I C 2.145 178.249 176.117 -0.022 0.000 1.111 30 I CA 1.011 62.302 61.300 -0.014 0.000 1.382 30 I CB -0.116 37.867 38.000 -0.028 0.000 1.060 30 I HN 0.033 nan 8.210 nan 0.000 0.418 31 V N 0.751 120.664 119.914 -0.001 0.000 2.343 31 V HA -0.294 3.826 4.120 0.000 0.000 0.247 31 V C 2.014 178.164 176.094 0.092 0.000 1.051 31 V CA 2.030 64.329 62.300 -0.002 0.000 1.036 31 V CB -0.689 31.173 31.823 0.065 0.000 0.654 31 V HN 0.431 nan 8.190 nan 0.000 0.451 32 D N -0.288 120.198 120.400 0.143 0.000 2.149 32 D HA -0.133 4.507 4.640 0.000 0.000 0.201 32 D C 1.901 178.292 176.300 0.151 0.000 0.972 32 D CA 1.187 55.308 54.000 0.202 0.000 0.835 32 D CB -0.326 40.553 40.800 0.132 0.000 0.966 32 D HN 0.466 nan 8.370 nan 0.000 0.476 33 D N 0.415 120.860 120.400 0.074 0.000 2.144 33 D HA -0.090 4.550 4.640 0.000 0.000 0.199 33 D C 2.149 178.459 176.300 0.017 0.000 0.984 33 D CA 0.660 54.686 54.000 0.043 0.000 0.834 33 D CB 0.027 40.835 40.800 0.013 0.000 0.955 33 D HN 0.237 nan 8.370 nan 0.000 0.465 34 M N -0.263 119.317 119.600 -0.033 0.000 2.099 34 M HA -0.135 4.345 4.480 0.000 0.000 0.262 34 M C 2.080 178.290 176.300 -0.150 0.000 1.067 34 M CA 1.082 56.306 55.300 -0.127 0.000 1.124 34 M CB -0.180 32.288 32.600 -0.219 0.000 1.353 34 M HN -0.071 nan 8.290 nan 0.000 0.410 35 F N 0.930 120.828 119.950 -0.087 0.000 2.095 35 F HA -0.222 4.305 4.527 0.000 0.000 0.298 35 F C 2.441 178.178 175.800 -0.105 0.000 1.104 35 F CA 1.605 59.509 58.000 -0.160 0.000 1.232 35 F CB -0.720 38.268 39.000 -0.019 0.000 0.987 35 F HN 0.207 nan 8.300 nan 0.000 0.475 36 E N -0.626 119.719 120.200 0.242 0.000 2.058 36 E HA -0.195 4.155 4.350 0.000 0.000 0.194 36 E C 2.113 178.792 176.600 0.131 0.000 0.997 36 E CA 1.940 58.466 56.400 0.212 0.000 0.801 36 E CB -0.160 29.625 29.700 0.142 0.000 0.746 36 E HN 0.320 nan 8.360 nan 0.000 0.450 37 T N 1.104 115.691 114.554 0.055 0.000 2.746 37 T HA -0.186 4.164 4.350 0.000 0.000 0.267 37 T C 1.800 176.501 174.700 0.002 0.000 1.039 37 T CA 1.291 63.404 62.100 0.021 0.000 1.142 37 T CB -0.155 68.705 68.868 -0.014 0.000 0.866 37 T HN 0.209 nan 8.240 nan 0.000 0.444 38 M N -0.094 119.465 119.600 -0.068 0.000 2.086 38 M HA -0.131 4.349 4.480 0.000 0.000 0.261 38 M C 1.871 178.134 176.300 -0.062 0.000 1.067 38 M CA 1.767 56.992 55.300 -0.125 0.000 1.116 38 M CB -0.229 32.210 32.600 -0.268 0.000 1.348 38 M HN 0.215 nan 8.290 nan 0.000 0.407 39 Y N 0.232 120.584 120.300 0.086 0.000 2.242 39 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 39 Y C 2.681 178.608 175.900 0.044 0.000 1.137 39 Y CA 1.259 59.398 58.100 0.066 0.000 1.181 39 Y CB -1.312 37.188 38.460 0.066 0.000 0.989 39 Y HN 0.371 nan 8.280 nan 0.000 0.527 40 A N -0.015 122.918 122.820 0.188 0.000 1.972 40 A HA -0.129 4.191 4.320 0.000 0.000 0.219 40 A C 1.993 179.629 177.584 0.087 0.000 1.169 40 A CA 1.623 53.729 52.037 0.116 0.000 0.635 40 A CB -0.315 18.738 19.000 0.088 0.000 0.810 40 A HN 0.323 nan 8.150 nan 0.000 0.446 41 E N -0.219 120.026 120.200 0.075 0.000 2.435 41 E HA -0.007 4.343 4.350 0.000 0.000 0.195 41 E C -0.393 176.242 176.600 0.058 0.000 1.029 41 E CA 0.383 56.819 56.400 0.060 0.000 0.865 41 E CB -0.004 29.724 29.700 0.046 0.000 0.833 41 E HN 0.564 nan 8.360 nan 0.000 0.510 42 E N -0.388 119.858 120.200 0.077 0.000 2.358 42 E HA -0.134 4.216 4.350 0.000 0.000 0.246 42 E C 0.252 176.882 176.600 0.049 0.000 1.127 42 E CA 0.970 57.416 56.400 0.078 0.000 0.726 42 E CB -2.033 27.702 29.700 0.059 0.000 1.272 42 E HN 0.297 nan 8.360 nan 0.000 0.390 43 G N 0.076 108.894 108.800 0.031 0.000 2.491 43 G HA2 0.650 4.610 3.960 0.000 0.000 0.327 43 G HA3 0.650 4.610 3.960 0.000 0.000 0.327 43 G C 1.123 176.021 174.900 -0.004 0.000 1.189 43 G CA -0.324 44.774 45.100 -0.002 0.000 0.956 43 G HN 0.189 nan 8.290 nan 0.000 0.491 44 I N -2.342 118.216 120.570 -0.021 0.000 4.057 44 I HA 0.516 4.686 4.170 0.000 0.000 0.334 44 I C 0.743 176.844 176.117 -0.026 0.000 1.308 44 I CA -0.230 61.067 61.300 -0.005 0.000 1.125 44 I CB 0.622 38.622 38.000 0.000 0.000 1.034 44 I HN 0.506 nan 8.210 nan 0.000 0.401 45 G N 1.427 110.195 108.800 -0.054 0.000 2.704 45 G HA2 0.683 4.643 3.960 0.000 0.000 0.293 45 G HA3 0.683 4.643 3.960 0.000 0.000 0.293 45 G C -2.189 172.672 174.900 -0.065 0.000 1.421 45 G CA -0.570 44.499 45.100 -0.052 0.000 0.870 45 G HN 0.059 nan 8.290 nan 0.000 0.492 46 L N 0.349 121.518 121.223 -0.090 0.000 2.611 46 L HA 0.813 5.153 4.340 0.000 0.000 0.260 46 L C -0.447 176.346 176.870 -0.128 0.000 0.924 46 L CA -0.340 54.429 54.840 -0.118 0.000 0.901 46 L CB 1.803 43.766 42.059 -0.160 0.000 1.369 46 L HN 1.221 nan 8.230 nan 0.000 0.415 47 A N 2.970 125.703 122.820 -0.144 0.000 2.320 47 A HA 0.817 5.137 4.320 0.000 0.000 0.334 47 A C 1.000 178.496 177.584 -0.146 0.000 1.147 47 A CA -0.029 51.941 52.037 -0.112 0.000 0.820 47 A CB 1.420 20.406 19.000 -0.024 0.000 1.218 47 A HN 1.367 nan 8.150 nan 0.000 0.482 48 A N 0.608 123.357 122.820 -0.119 0.000 1.948 48 A HA -0.138 4.182 4.320 0.000 0.000 0.220 48 A C 2.210 179.679 177.584 -0.192 0.000 1.177 48 A CA 2.852 54.802 52.037 -0.145 0.000 0.636 48 A CB -1.096 17.830 19.000 -0.124 0.000 0.815 48 A HN 1.535 nan 8.150 nan 0.000 0.449 49 T N -1.536 112.924 114.554 -0.156 0.000 2.995 49 T HA -0.117 4.233 4.350 0.000 0.000 0.269 49 T C 1.763 176.398 174.700 -0.109 0.000 1.091 49 T CA 1.495 63.497 62.100 -0.164 0.000 1.128 49 T CB -0.391 68.507 68.868 0.051 0.000 0.891 49 T HN 0.645 nan 8.240 nan 0.000 0.492 50 Q N 0.704 120.415 119.800 -0.148 0.000 2.224 50 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 50 Q C 2.095 178.041 176.000 -0.090 0.000 0.970 50 Q CA 1.444 57.171 55.803 -0.126 0.000 0.865 50 Q CB -0.138 28.467 28.738 -0.221 0.000 0.922 50 Q HN 0.685 nan 8.270 nan 0.000 0.445 51 V N -2.587 117.253 119.914 -0.123 0.000 3.421 51 V HA 0.149 4.269 4.120 0.000 0.000 0.316 51 V C -0.052 175.968 176.094 -0.123 0.000 1.347 51 V CA 0.320 62.558 62.300 -0.104 0.000 1.183 51 V CB -0.142 31.621 31.823 -0.100 0.000 1.092 51 V HN 0.206 nan 8.190 nan 0.000 0.433 52 D N 0.208 120.511 120.400 -0.162 0.000 2.907 52 D HA -0.204 4.436 4.640 0.000 0.000 0.226 52 D C -0.308 175.772 176.300 -0.368 0.000 1.141 52 D CA 0.953 54.849 54.000 -0.173 0.000 0.779 52 D CB -1.446 39.352 40.800 -0.004 0.000 1.095 52 D HN 0.695 nan 8.370 nan 0.000 0.430 53 I N 1.266 121.530 120.570 -0.511 0.000 2.382 53 I HA 0.179 4.349 4.170 0.000 0.000 0.286 53 I C 0.186 175.972 176.117 -0.551 0.000 1.002 53 I CA -0.749 60.310 61.300 -0.401 0.000 1.135 53 I CB 1.495 39.380 38.000 -0.191 0.000 1.288 53 I HN -0.004 nan 8.210 nan 0.000 0.448 54 H N 6.643 125.706 119.070 -0.011 0.000 2.638 54 H HA 0.441 4.997 4.556 0.000 0.000 0.242 54 H C -0.640 174.685 175.328 -0.006 0.000 1.610 54 H CA -0.075 55.969 56.048 -0.007 0.000 1.275 54 H CB 0.574 30.333 29.762 -0.005 0.000 1.583 54 H HN 0.577 nan 8.280 nan 0.000 0.556 55 Q N 1.006 120.805 119.800 -0.002 0.000 2.377 55 Q HA 0.294 4.634 4.340 0.000 0.000 0.279 55 Q C -0.372 175.623 176.000 -0.008 0.000 1.049 55 Q CA -0.893 54.912 55.803 0.004 0.000 0.825 55 Q CB 2.495 31.226 28.738 -0.012 0.000 1.401 55 Q HN 0.479 nan 8.270 nan 0.000 0.404 56 R N 2.563 123.064 120.500 0.002 0.000 3.247 56 R HA 0.273 4.613 4.340 0.000 0.000 0.212 56 R C -0.580 175.714 176.300 -0.011 0.000 1.604 56 R CA 0.420 56.520 56.100 -0.000 0.000 1.279 56 R CB -0.647 29.655 30.300 0.004 0.000 1.277 56 R HN 0.323 nan 8.270 nan 0.000 0.669 57 I N 2.987 123.542 120.570 -0.025 0.000 2.466 57 I HA 0.409 4.579 4.170 0.000 0.000 0.289 57 I C -0.272 175.811 176.117 -0.057 0.000 1.026 57 I CA -0.771 60.506 61.300 -0.038 0.000 1.078 57 I CB 1.932 39.899 38.000 -0.055 0.000 1.249 57 I HN 0.216 nan 8.210 nan 0.000 0.429 58 I N 6.480 127.018 120.570 -0.052 0.000 2.545 58 I HA 0.512 4.682 4.170 0.000 0.000 0.292 58 I C -0.322 175.711 176.117 -0.140 0.000 1.040 58 I CA -1.096 60.159 61.300 -0.075 0.000 1.068 58 I CB 2.242 40.235 38.000 -0.011 0.000 1.251 58 I HN 0.310 nan 8.210 nan 0.000 0.424 59 V N 4.578 124.331 119.914 -0.268 0.000 2.667 59 V HA 0.762 4.882 4.120 0.000 0.000 0.308 59 V C -0.617 175.332 176.094 -0.241 0.000 1.048 59 V CA -0.445 61.586 62.300 -0.448 0.000 0.928 59 V CB 2.007 33.093 31.823 -1.227 0.000 1.004 59 V HN 0.658 nan 8.190 nan 0.000 0.444 60 I N 2.425 122.950 120.570 -0.076 0.000 2.827 60 I HA 0.642 4.812 4.170 0.000 0.000 0.298 60 I C -1.844 174.383 176.117 0.183 0.000 1.235 60 I CA -0.196 61.126 61.300 0.037 0.000 1.021 60 I CB 2.464 40.495 38.000 0.053 0.000 1.259 60 I HN 0.884 nan 8.210 nan 0.000 0.427 61 D N 3.315 123.805 120.400 0.151 0.000 2.591 61 D HA 0.218 4.858 4.640 0.000 0.000 0.222 61 D C -0.069 176.316 176.300 0.142 0.000 1.360 61 D CA -0.431 53.683 54.000 0.190 0.000 0.967 61 D CB 1.985 42.973 40.800 0.313 0.000 1.456 61 D HN 0.299 nan 8.370 nan 0.000 0.588 62 V N 2.177 122.150 119.914 0.097 0.000 3.608 62 V HA 0.262 4.382 4.120 0.000 0.000 0.269 62 V C 0.718 176.851 176.094 0.064 0.000 1.245 62 V CA 0.980 63.320 62.300 0.067 0.000 1.138 62 V CB -0.397 31.451 31.823 0.041 0.000 0.841 62 V HN 0.499 nan 8.190 nan 0.000 0.451 63 S N 0.128 115.872 115.700 0.073 0.000 2.603 63 S HA 0.211 4.681 4.470 0.000 0.000 0.268 63 S C 1.082 175.704 174.600 0.036 0.000 1.317 63 S CA 0.535 58.761 58.200 0.043 0.000 1.012 63 S CB 1.388 64.607 63.200 0.031 0.000 0.926 63 S HN 0.629 nan 8.310 nan 0.000 0.539 64 E N 1.841 122.047 120.200 0.011 0.000 2.106 64 E HA -0.147 4.203 4.350 0.000 0.000 0.192 64 E C 0.516 177.102 176.600 -0.024 0.000 0.984 64 E CA 1.587 57.986 56.400 -0.001 0.000 0.806 64 E CB -0.163 29.532 29.700 -0.009 0.000 0.750 64 E HN 0.853 nan 8.360 nan 0.000 0.458 65 N N -0.823 117.852 118.700 -0.042 0.000 2.536 65 N HA 0.288 5.028 4.740 0.000 0.000 0.286 65 N C -1.143 174.295 175.510 -0.121 0.000 1.577 65 N CA -0.204 52.795 53.050 -0.086 0.000 0.883 65 N CB 0.711 39.156 38.487 -0.071 0.000 1.390 65 N HN 0.003 nan 8.380 nan 0.000 0.491 66 R N 0.143 120.580 120.500 -0.106 0.000 3.656 66 R HA -0.137 4.203 4.340 0.000 0.000 0.297 66 R C -0.762 175.477 176.300 -0.101 0.000 1.166 66 R CA 1.099 57.122 56.100 -0.128 0.000 0.799 66 R CB -1.784 28.307 30.300 -0.349 0.000 1.285 66 R HN 0.433 nan 8.270 nan 0.000 0.477 67 D N 0.218 120.579 120.400 -0.064 0.000 2.369 67 D HA 0.013 4.653 4.640 0.000 0.000 0.211 67 D C 0.303 176.579 176.300 -0.040 0.000 1.077 67 D CA 0.079 54.044 54.000 -0.059 0.000 0.842 67 D CB 0.527 41.298 40.800 -0.048 0.000 0.947 67 D HN 0.194 nan 8.370 nan 0.000 0.509 68 E N 1.195 121.384 120.200 -0.018 0.000 4.017 68 E HA 0.176 4.526 4.350 0.000 0.000 0.205 68 E C -0.354 176.271 176.600 0.041 0.000 1.054 68 E CA -0.378 56.023 56.400 0.003 0.000 1.398 68 E CB 0.655 30.363 29.700 0.012 0.000 1.164 68 E HN 0.155 nan 8.360 nan 0.000 0.445 69 R N 0.507 121.017 120.500 0.016 0.000 2.585 69 R HA 0.164 4.504 4.340 0.000 0.000 0.275 69 R C 0.036 176.448 176.300 0.187 0.000 1.018 69 R CA 0.184 56.337 56.100 0.088 0.000 1.072 69 R CB 0.352 30.454 30.300 -0.331 0.000 0.953 69 R HN -0.000 nan 8.270 nan 0.000 0.419 70 L N 3.154 124.571 121.223 0.324 0.000 2.406 70 L HA 0.416 4.756 4.340 0.000 0.000 0.272 70 L C -1.378 175.625 176.870 0.221 0.000 0.980 70 L CA -0.563 54.398 54.840 0.202 0.000 0.831 70 L CB 2.152 44.292 42.059 0.135 0.000 1.253 70 L HN 0.320 nan 8.230 nan 0.000 0.406 71 V N 6.492 126.522 119.914 0.193 0.000 2.384 71 V HA 0.504 4.624 4.120 0.000 0.000 0.287 71 V C -0.439 175.807 176.094 0.253 0.000 1.020 71 V CA -0.422 61.971 62.300 0.155 0.000 0.850 71 V CB 1.609 33.530 31.823 0.164 0.000 0.987 71 V HN 0.625 nan 8.190 nan 0.000 0.436 72 L N 6.564 127.886 121.223 0.165 0.000 2.342 72 L HA 0.660 5.000 4.340 0.000 0.000 0.276 72 L C -0.642 176.259 176.870 0.052 0.000 0.997 72 L CA -0.284 54.643 54.840 0.145 0.000 0.838 72 L CB 1.619 43.730 42.059 0.087 0.000 1.224 72 L HN 0.411 nan 8.230 nan 0.000 0.416 73 I N 3.481 124.078 120.570 0.046 0.000 2.404 73 I HA 0.338 4.508 4.170 0.000 0.000 0.293 73 I C -0.222 175.886 176.117 -0.016 0.000 0.992 73 I CA -0.567 60.742 61.300 0.015 0.000 1.149 73 I CB 1.556 39.576 38.000 0.033 0.000 1.315 73 I HN 0.662 nan 8.210 nan 0.000 0.446 74 N N 4.397 123.087 118.700 -0.017 0.000 2.686 74 N HA -0.131 4.609 4.740 0.000 0.000 0.261 74 N C -2.413 173.064 175.510 -0.054 0.000 1.001 74 N CA 0.241 53.275 53.050 -0.027 0.000 0.764 74 N CB -1.332 37.141 38.487 -0.023 0.000 0.898 74 N HN 0.357 nan 8.380 nan 0.000 0.544 75 P HA 0.072 nan 4.420 nan 0.000 0.271 75 P C -0.016 177.249 177.300 -0.059 0.000 1.216 75 P CA 0.374 63.427 63.100 -0.079 0.000 0.776 75 P CB 0.794 32.465 31.700 -0.049 0.000 0.881 76 E N 2.224 122.379 120.200 -0.074 0.000 2.272 76 E HA 0.419 4.769 4.350 0.000 0.000 0.269 76 E C -1.346 175.227 176.600 -0.045 0.000 0.877 76 E CA -1.251 55.120 56.400 -0.049 0.000 0.755 76 E CB 1.343 31.016 29.700 -0.045 0.000 1.192 76 E HN 0.146 nan 8.360 nan 0.000 0.422 77 L N 5.026 126.234 121.223 -0.025 0.000 2.369 77 L HA 0.190 4.530 4.340 0.000 0.000 0.279 77 L C -0.055 176.805 176.870 -0.016 0.000 1.108 77 L CA 0.133 54.962 54.840 -0.017 0.000 0.852 77 L CB 0.431 42.487 42.059 -0.004 0.000 1.169 77 L HN 0.885 nan 8.230 nan 0.000 0.452 78 L N 3.126 124.339 121.223 -0.017 0.000 2.253 78 L HA 0.304 4.644 4.340 0.000 0.000 0.205 78 L C 0.386 177.252 176.870 -0.006 0.000 1.078 78 L CA 0.363 55.194 54.840 -0.014 0.000 0.805 78 L CB -0.017 42.032 42.059 -0.016 0.000 0.963 78 L HN 0.632 nan 8.230 nan 0.000 0.459 79 E N -0.318 119.880 120.200 -0.003 0.000 2.375 79 E HA 0.367 4.717 4.350 0.000 0.000 0.280 79 E C -1.351 175.250 176.600 0.002 0.000 0.972 79 E CA -0.674 55.726 56.400 0.000 0.000 0.782 79 E CB 2.544 32.245 29.700 0.002 0.000 1.229 79 E HN 0.024 nan 8.360 nan 0.000 0.439 80 K N -0.413 119.988 120.400 0.002 0.000 2.508 80 K HA 0.814 5.134 4.320 0.000 0.000 0.260 80 K C -1.182 175.419 176.600 0.001 0.000 0.949 80 K CA -0.873 55.415 56.287 0.002 0.000 0.834 80 K CB 2.149 34.650 32.500 0.002 0.000 1.365 80 K HN 0.463 nan 8.250 nan 0.000 0.437 81 S N -0.128 115.572 115.700 0.000 0.000 2.550 81 S HA 0.825 5.295 4.470 0.000 0.000 0.270 81 S C 0.073 174.671 174.600 -0.004 0.000 1.145 81 S CA -0.152 58.048 58.200 -0.001 0.000 0.852 81 S CB 1.295 64.495 63.200 0.001 0.000 1.119 81 S HN 1.659 nan 8.310 nan 0.000 0.465 82 G N 0.785 109.583 108.800 -0.005 0.000 2.760 82 G HA2 0.279 4.239 3.960 0.000 0.000 0.246 82 G HA3 0.279 4.239 3.960 0.000 0.000 0.246 82 G C -1.008 173.885 174.900 -0.012 0.000 1.359 82 G CA -0.021 45.075 45.100 -0.007 0.000 0.861 82 G HN 1.760 nan 8.290 nan 0.000 0.541 83 E N -1.002 119.189 120.200 -0.015 0.000 2.372 83 E HA 0.776 5.126 4.350 0.000 0.000 0.279 83 E C -0.129 176.456 176.600 -0.026 0.000 0.946 83 E CA -0.018 56.368 56.400 -0.023 0.000 0.769 83 E CB 1.626 31.313 29.700 -0.022 0.000 1.230 83 E HN 1.773 nan 8.360 nan 0.000 0.442 84 T N -1.183 113.350 114.554 -0.036 0.000 2.637 84 T HA 0.887 5.237 4.350 0.000 0.000 0.303 84 T C 0.056 174.726 174.700 -0.050 0.000 1.288 84 T CA -0.526 61.552 62.100 -0.036 0.000 1.040 84 T CB 1.447 70.296 68.868 -0.031 0.000 1.644 84 T HN 1.094 nan 8.240 nan 0.000 0.480 85 G N -0.165 108.606 108.800 -0.049 0.000 2.377 85 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 85 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 85 G C -1.604 173.261 174.900 -0.058 0.000 1.547 85 G CA -0.426 44.637 45.100 -0.063 0.000 0.833 85 G HN 1.417 nan 8.290 nan 0.000 0.583 86 I N -2.814 117.712 120.570 -0.074 0.000 3.343 86 I HA 0.840 5.010 4.170 0.000 0.000 0.315 86 I C -0.617 175.439 176.117 -0.101 0.000 1.153 86 I CA -1.343 59.913 61.300 -0.074 0.000 0.952 86 I CB 2.477 40.433 38.000 -0.073 0.000 1.287 86 I HN 0.481 nan 8.210 nan 0.000 0.472 87 E N 1.922 122.063 120.200 -0.099 0.000 1.861 87 E HA 0.178 4.528 4.350 0.000 0.000 0.263 87 E C -0.746 175.743 176.600 -0.185 0.000 1.137 87 E CA -0.181 56.146 56.400 -0.122 0.000 0.944 87 E CB 0.216 29.870 29.700 -0.077 0.000 1.092 87 E HN 0.456 nan 8.360 nan 0.000 0.420 88 E N 1.592 121.608 120.200 -0.306 0.000 2.390 88 E HA 0.350 4.700 4.350 0.000 0.000 0.261 88 E C 0.143 176.463 176.600 -0.466 0.000 1.076 88 E CA -0.192 55.970 56.400 -0.397 0.000 0.905 88 E CB 1.138 30.550 29.700 -0.480 0.000 0.984 88 E HN 0.513 nan 8.360 nan 0.000 0.427 89 G N 0.104 108.732 108.800 -0.287 0.000 2.537 89 G HA2 0.495 4.455 3.960 0.000 0.000 0.308 89 G HA3 0.495 4.455 3.960 0.000 0.000 0.308 89 G C -1.534 173.408 174.900 0.069 0.000 1.237 89 G CA -0.377 44.660 45.100 -0.104 0.000 0.968 89 G HN 0.592 nan 8.290 nan 0.000 0.481 90 C N 1.529 121.013 119.300 0.307 0.000 2.535 90 C HA 0.486 4.946 4.460 0.000 0.000 0.319 90 C C 1.371 176.487 174.990 0.210 0.000 1.171 90 C CA -0.654 58.596 59.018 0.386 0.000 1.394 90 C CB 0.462 28.599 27.740 0.663 0.000 1.990 90 C HN 0.650 nan 8.230 nan 0.000 0.466 91 L N 3.634 124.951 121.223 0.158 0.000 2.127 91 L HA -0.041 4.299 4.340 0.000 0.000 0.211 91 L C 2.446 179.354 176.870 0.063 0.000 1.089 91 L CA 1.891 56.782 54.840 0.084 0.000 0.757 91 L CB -0.423 41.677 42.059 0.068 0.000 0.899 91 L HN 0.779 nan 8.230 nan 0.000 0.434 92 S N -1.218 114.557 115.700 0.125 0.000 2.558 92 S HA 0.241 4.711 4.470 0.000 0.000 0.217 92 S C 0.956 175.562 174.600 0.011 0.000 0.975 92 S CA 0.254 58.533 58.200 0.131 0.000 0.912 92 S CB 0.021 63.325 63.200 0.174 0.000 0.776 92 S HN 0.238 nan 8.310 nan 0.000 0.526 93 I N 3.146 123.723 120.570 0.013 0.000 2.778 93 I HA 0.239 4.409 4.170 0.000 0.000 0.285 93 I C -2.707 173.391 176.117 -0.032 0.000 1.236 93 I CA -2.290 58.994 61.300 -0.025 0.000 1.089 93 I CB 1.232 39.226 38.000 -0.010 0.000 1.601 93 I HN -0.147 nan 8.210 nan 0.000 0.573 94 P HA 0.018 nan 4.420 nan 0.000 0.263 94 P C 0.137 177.415 177.300 -0.035 0.000 1.195 94 P CA 0.707 63.720 63.100 -0.145 0.000 0.762 94 P CB 0.691 32.221 31.700 -0.284 0.000 0.799 95 E N -0.992 119.211 120.200 0.006 0.000 3.801 95 E HA -0.184 4.166 4.350 0.000 0.000 0.319 95 E C -0.172 176.460 176.600 0.054 0.000 0.784 95 E CA 0.763 57.178 56.400 0.025 0.000 1.183 95 E CB -0.844 28.864 29.700 0.013 0.000 1.601 95 E HN 0.597 nan 8.360 nan 0.000 0.441 96 Q N 0.607 120.466 119.800 0.098 0.000 2.257 96 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 96 Q C -0.007 176.126 176.000 0.221 0.000 0.920 96 Q CA 0.060 55.960 55.803 0.161 0.000 0.927 96 Q CB 1.497 30.346 28.738 0.186 0.000 1.229 96 Q HN 0.148 nan 8.270 nan 0.000 0.433 97 R N 0.508 121.096 120.500 0.146 0.000 2.686 97 R HA 0.893 5.233 4.340 0.000 0.000 0.283 97 R C -1.169 175.153 176.300 0.038 0.000 0.978 97 R CA -0.856 55.260 56.100 0.027 0.000 0.897 97 R CB 2.258 32.538 30.300 -0.034 0.000 1.192 97 R HN 0.675 nan 8.270 nan 0.000 0.457 98 A N 2.614 125.371 122.820 -0.105 0.000 2.540 98 A HA 0.314 4.634 4.320 0.000 0.000 0.297 98 A C -1.122 176.400 177.584 -0.104 0.000 1.056 98 A CA -0.714 51.324 52.037 0.003 0.000 0.700 98 A CB 1.389 20.538 19.000 0.249 0.000 1.280 98 A HN 0.722 nan 8.150 nan 0.000 0.398 99 L N 2.354 123.550 121.223 -0.044 0.000 2.540 99 L HA 0.399 4.739 4.340 0.000 0.000 0.276 99 L C -0.924 175.930 176.870 -0.026 0.000 1.212 99 L CA 0.236 55.045 54.840 -0.051 0.000 0.893 99 L CB 0.522 42.565 42.059 -0.027 0.000 1.138 99 L HN 0.509 nan 8.230 nan 0.000 0.491 100 V N 6.414 126.287 119.914 -0.069 0.000 2.686 100 V HA 0.398 4.519 4.120 0.000 0.000 0.306 100 V C -2.162 173.839 176.094 -0.155 0.000 1.065 100 V CA -1.328 60.916 62.300 -0.092 0.000 0.894 100 V CB 2.168 33.926 31.823 -0.107 0.000 1.004 100 V HN 0.699 nan 8.190 nan 0.000 0.424 101 P HA 0.387 nan 4.420 nan 0.000 0.276 101 P C -0.925 176.237 177.300 -0.230 0.000 1.235 101 P CA -0.307 62.695 63.100 -0.163 0.000 0.772 101 P CB 0.856 32.490 31.700 -0.109 0.000 0.871 102 R N 1.458 121.873 120.500 -0.143 0.000 2.867 102 R HA 0.679 5.019 4.340 0.000 0.000 0.268 102 R C -0.356 175.903 176.300 -0.068 0.000 1.014 102 R CA -1.152 54.877 56.100 -0.119 0.000 0.946 102 R CB 1.976 32.221 30.300 -0.092 0.000 1.208 102 R HN 0.499 nan 8.270 nan 0.000 0.477 103 A N 0.649 123.441 122.820 -0.047 0.000 2.407 103 A HA 0.088 4.408 4.320 0.000 0.000 0.248 103 A C 1.107 178.678 177.584 -0.021 0.000 1.082 103 A CA -0.004 52.017 52.037 -0.026 0.000 0.785 103 A CB 0.321 19.313 19.000 -0.014 0.000 1.020 103 A HN 0.878 nan 8.150 nan 0.000 0.489 104 E N 1.129 121.319 120.200 -0.016 0.000 2.122 104 E HA -0.020 4.331 4.350 0.000 0.000 0.190 104 E C 0.038 176.635 176.600 -0.005 0.000 0.977 104 E CA 0.810 57.202 56.400 -0.013 0.000 0.820 104 E CB 0.051 29.744 29.700 -0.011 0.000 0.770 104 E HN 0.661 nan 8.360 nan 0.000 0.462 105 K N 0.315 120.714 120.400 -0.002 0.000 2.318 105 K HA 0.540 4.860 4.320 0.000 0.000 0.249 105 K C -1.456 175.147 176.600 0.006 0.000 0.942 105 K CA -0.751 55.538 56.287 0.004 0.000 0.808 105 K CB 3.044 35.547 32.500 0.005 0.000 1.189 105 K HN -0.140 nan 8.250 nan 0.000 0.428 106 V N 1.897 121.817 119.914 0.011 0.000 2.932 106 V HA 0.325 4.445 4.120 0.000 0.000 0.307 106 V C -1.538 174.565 176.094 0.016 0.000 1.147 106 V CA -0.810 61.498 62.300 0.012 0.000 0.951 106 V CB 2.363 34.194 31.823 0.014 0.000 1.031 106 V HN 0.705 nan 8.190 nan 0.000 0.426 107 K N 5.784 126.190 120.400 0.010 0.000 2.413 107 K HA 0.747 5.067 4.320 0.000 0.000 0.257 107 K C -0.938 175.659 176.600 -0.005 0.000 0.946 107 K CA -0.533 55.760 56.287 0.010 0.000 0.823 107 K CB 1.437 33.942 32.500 0.008 0.000 1.109 107 K HN 0.722 nan 8.250 nan 0.000 0.427 108 I N -0.288 120.275 120.570 -0.012 0.000 2.797 108 I HA 0.629 4.799 4.170 0.000 0.000 0.307 108 I C -1.065 174.981 176.117 -0.118 0.000 1.033 108 I CA -1.201 60.066 61.300 -0.055 0.000 1.071 108 I CB 2.134 40.101 38.000 -0.054 0.000 1.255 108 I HN 0.540 nan 8.210 nan 0.000 0.445 109 R N 3.350 123.752 120.500 -0.164 0.000 2.393 109 R HA 0.856 5.196 4.340 0.000 0.000 0.315 109 R C -1.240 174.849 176.300 -0.353 0.000 0.952 109 R CA -0.322 55.628 56.100 -0.250 0.000 0.842 109 R CB 1.773 31.988 30.300 -0.141 0.000 1.163 109 R HN 1.013 nan 8.270 nan 0.000 0.450 110 A N 4.250 126.668 122.820 -0.670 0.000 2.564 110 A HA 0.626 4.946 4.320 0.000 0.000 0.288 110 A C -1.535 175.745 177.584 -0.508 0.000 1.164 110 A CA -0.836 50.862 52.037 -0.565 0.000 0.712 110 A CB 1.259 19.938 19.000 -0.536 0.000 1.303 110 A HN 0.594 nan 8.150 nan 0.000 0.418 111 L N 1.100 122.237 121.223 -0.143 0.000 2.334 111 L HA 0.457 4.797 4.340 0.000 0.000 0.275 111 L C -0.166 176.889 176.870 0.308 0.000 1.036 111 L CA -0.979 53.912 54.840 0.086 0.000 0.807 111 L CB 1.469 43.561 42.059 0.056 0.000 1.231 111 L HN 0.952 nan 8.230 nan 0.000 0.438 112 D N 0.545 121.176 120.400 0.384 0.000 2.511 112 D HA 0.106 4.746 4.640 0.000 0.000 0.276 112 D C 0.965 177.358 176.300 0.156 0.000 1.220 112 D CA -0.643 53.531 54.000 0.290 0.000 1.077 112 D CB 0.471 41.349 40.800 0.131 0.000 1.126 112 D HN 0.417 nan 8.370 nan 0.000 0.583 113 R N -0.660 119.909 120.500 0.116 0.000 2.127 113 R HA -0.135 4.205 4.340 0.000 0.000 0.238 113 R C 0.106 176.450 176.300 0.073 0.000 1.134 113 R CA 1.363 57.520 56.100 0.095 0.000 0.975 113 R CB -0.210 30.149 30.300 0.099 0.000 0.865 113 R HN 0.415 nan 8.270 nan 0.000 0.447 114 D N -0.768 119.673 120.400 0.068 0.000 2.328 114 D HA 0.100 4.740 4.640 0.000 0.000 0.221 114 D C 0.785 177.120 176.300 0.058 0.000 1.072 114 D CA 0.889 54.921 54.000 0.054 0.000 0.850 114 D CB 0.629 41.455 40.800 0.043 0.000 0.922 114 D HN 0.518 nan 8.370 nan 0.000 0.516 115 G N 1.506 110.349 108.800 0.072 0.000 2.153 115 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 115 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 115 G C 0.258 175.202 174.900 0.074 0.000 0.994 115 G CA 0.035 45.175 45.100 0.065 0.000 0.698 115 G HN 0.288 nan 8.290 nan 0.000 0.521 116 K N 1.277 121.737 120.400 0.101 0.000 2.172 116 K HA 0.436 4.756 4.320 0.000 0.000 0.276 116 K C -2.313 174.390 176.600 0.172 0.000 1.013 116 K CA -1.774 54.579 56.287 0.111 0.000 0.913 116 K CB 1.941 34.500 32.500 0.099 0.000 1.055 116 K HN 0.093 nan 8.250 nan 0.000 0.461 117 P HA 0.133 nan 4.420 nan 0.000 0.280 117 P C -1.132 176.294 177.300 0.210 0.000 1.244 117 P CA -0.190 62.968 63.100 0.098 0.000 0.784 117 P CB 0.355 32.073 31.700 0.031 0.000 0.913 118 F N -0.759 119.201 119.950 0.015 0.000 2.643 118 F HA 0.708 5.235 4.527 0.000 0.000 0.314 118 F C -0.898 174.911 175.800 0.015 0.000 1.096 118 F CA -1.355 56.655 58.000 0.016 0.000 0.953 118 F CB 1.584 40.596 39.000 0.019 0.000 1.345 118 F HN 0.166 nan 8.300 nan 0.000 0.468 119 E N 1.271 121.585 120.200 0.190 0.000 2.256 119 E HA 0.654 5.004 4.350 0.000 0.000 0.267 119 E C -1.998 174.732 176.600 0.217 0.000 0.892 119 E CA -1.152 55.289 56.400 0.069 0.000 0.775 119 E CB 3.009 32.734 29.700 0.042 0.000 1.207 119 E HN 0.649 nan 8.360 nan 0.000 0.420 120 L N 1.917 123.226 121.223 0.143 0.000 2.439 120 L HA 0.310 4.650 4.340 0.000 0.000 0.270 120 L C -1.372 175.552 176.870 0.090 0.000 0.972 120 L CA -0.213 54.732 54.840 0.175 0.000 0.836 120 L CB 1.789 44.011 42.059 0.271 0.000 1.255 120 L HN 0.457 nan 8.230 nan 0.000 0.404 121 E N 4.337 124.581 120.200 0.073 0.000 2.115 121 E HA 0.702 5.052 4.350 0.000 0.000 0.282 121 E C -0.837 175.792 176.600 0.047 0.000 0.987 121 E CA -0.628 55.801 56.400 0.048 0.000 0.797 121 E CB 1.585 31.307 29.700 0.036 0.000 1.086 121 E HN 0.688 nan 8.360 nan 0.000 0.397 122 A N 3.587 126.432 122.820 0.041 0.000 2.374 122 A HA 0.588 4.908 4.320 0.000 0.000 0.317 122 A C -0.920 176.678 177.584 0.024 0.000 1.094 122 A CA -0.784 51.276 52.037 0.037 0.000 0.765 122 A CB 1.135 20.162 19.000 0.045 0.000 1.268 122 A HN 0.691 nan 8.150 nan 0.000 0.438 123 D N -0.050 120.361 120.400 0.019 0.000 2.758 123 D HA 0.734 5.374 4.640 0.000 0.000 0.279 123 D C 0.640 176.944 176.300 0.008 0.000 1.111 123 D CA 0.215 54.222 54.000 0.011 0.000 1.109 123 D CB 0.174 40.978 40.800 0.007 0.000 1.428 123 D HN 1.764 nan 8.370 nan 0.000 0.586 124 G N -0.675 108.126 108.800 0.001 0.000 2.569 124 G HA2 -0.290 3.670 3.960 0.000 0.000 0.259 124 G HA3 -0.290 3.670 3.960 0.000 0.000 0.259 124 G C 0.792 175.688 174.900 -0.006 0.000 1.263 124 G CA 0.149 45.247 45.100 -0.003 0.000 0.928 124 G HN 0.729 nan 8.290 nan 0.000 0.572 125 L N -0.090 121.128 121.223 -0.008 0.000 2.081 125 L HA -0.055 4.285 4.340 0.000 0.000 0.212 125 L C 3.003 179.871 176.870 -0.003 0.000 1.080 125 L CA 2.331 57.163 54.840 -0.013 0.000 0.754 125 L CB -0.562 41.488 42.059 -0.014 0.000 0.893 125 L HN 0.618 nan 8.230 nan 0.000 0.433 126 L N -0.450 120.779 121.223 0.009 0.000 2.012 126 L HA -0.248 4.092 4.340 0.000 0.000 0.210 126 L C 2.720 179.606 176.870 0.026 0.000 1.073 126 L CA 1.765 56.619 54.840 0.023 0.000 0.748 126 L CB -0.510 41.568 42.059 0.032 0.000 0.891 126 L HN 0.329 nan 8.230 nan 0.000 0.431 127 A N 0.044 122.875 122.820 0.019 0.000 1.908 127 A HA -0.235 4.085 4.320 0.000 0.000 0.218 127 A C 2.091 179.684 177.584 0.016 0.000 1.181 127 A CA 1.773 53.821 52.037 0.018 0.000 0.627 127 A CB -0.652 18.354 19.000 0.010 0.000 0.818 127 A HN 0.486 nan 8.150 nan 0.000 0.445 128 I N -1.079 119.493 120.570 0.004 0.000 2.202 128 I HA -0.285 3.885 4.170 0.000 0.000 0.242 128 I C 2.714 178.849 176.117 0.031 0.000 1.091 128 I CA 1.280 62.580 61.300 0.001 0.000 1.368 128 I CB -0.441 37.543 38.000 -0.026 0.000 1.058 128 I HN 0.564 nan 8.210 nan 0.000 0.410 129 C N 1.338 120.648 119.300 0.017 0.000 2.429 129 C HA -0.140 4.320 4.460 0.000 0.000 0.277 129 C C 2.757 177.798 174.990 0.085 0.000 1.262 129 C CA 0.734 59.766 59.018 0.025 0.000 1.733 129 C CB -0.880 26.859 27.740 -0.003 0.000 2.010 129 C HN 0.396 nan 8.230 nan 0.000 0.483 130 I N 0.471 121.083 120.570 0.069 0.000 2.208 130 I HA -0.269 3.901 4.170 0.000 0.000 0.245 130 I C 2.738 178.907 176.117 0.087 0.000 1.097 130 I CA 1.807 63.152 61.300 0.076 0.000 1.363 130 I CB -0.588 37.447 38.000 0.059 0.000 1.051 130 I HN 0.495 nan 8.210 nan 0.000 0.413 131 Q N -0.523 119.324 119.800 0.077 0.000 2.079 131 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 131 Q C 2.131 178.188 176.000 0.096 0.000 0.974 131 Q CA 1.775 57.617 55.803 0.065 0.000 0.840 131 Q CB -0.304 28.452 28.738 0.031 0.000 0.898 131 Q HN 0.585 nan 8.270 nan 0.000 0.430 132 H N 0.428 119.515 119.070 0.027 0.000 2.352 132 H HA -0.122 4.434 4.556 0.000 0.000 0.299 132 H C 1.708 177.085 175.328 0.081 0.000 1.097 132 H CA 1.557 57.631 56.048 0.042 0.000 1.311 132 H CB 0.441 30.232 29.762 0.048 0.000 1.377 132 H HN 0.113 nan 8.280 nan 0.000 0.504 133 E N 0.078 120.462 120.200 0.307 0.000 2.122 133 E HA -0.091 4.259 4.350 0.000 0.000 0.190 133 E C 2.363 179.077 176.600 0.190 0.000 0.977 133 E CA 0.654 57.250 56.400 0.325 0.000 0.820 133 E CB -0.182 29.641 29.700 0.206 0.000 0.770 133 E HN 0.611 nan 8.360 nan 0.000 0.462 134 M N 0.879 120.547 119.600 0.113 0.000 2.149 134 M HA -0.175 4.305 4.480 0.000 0.000 0.261 134 M C 1.416 177.747 176.300 0.052 0.000 1.064 134 M CA 1.236 56.578 55.300 0.070 0.000 1.102 134 M CB -0.266 32.363 32.600 0.049 0.000 1.369 134 M HN -0.071 nan 8.290 nan 0.000 0.408 135 D N -0.516 119.896 120.400 0.019 0.000 2.144 135 D HA -0.167 4.473 4.640 0.000 0.000 0.199 135 D C 1.916 178.184 176.300 -0.054 0.000 0.984 135 D CA 1.148 55.126 54.000 -0.038 0.000 0.834 135 D CB -0.408 40.334 40.800 -0.096 0.000 0.955 135 D HN 0.367 nan 8.370 nan 0.000 0.465 136 H N 0.056 119.122 119.070 -0.007 0.000 2.387 136 H HA -0.038 4.518 4.556 0.000 0.000 0.299 136 H C 2.189 177.527 175.328 0.017 0.000 1.099 136 H CA 0.716 56.765 56.048 0.002 0.000 1.315 136 H CB -0.206 29.569 29.762 0.023 0.000 1.380 136 H HN 0.222 nan 8.280 nan 0.000 0.513 137 L N 0.838 122.147 121.223 0.143 0.000 2.362 137 L HA -0.070 4.271 4.340 0.000 0.000 0.219 137 L C 1.784 178.693 176.870 0.066 0.000 1.134 137 L CA 0.594 55.488 54.840 0.091 0.000 0.807 137 L CB 0.018 42.115 42.059 0.062 0.000 0.927 137 L HN 0.117 nan 8.230 nan 0.000 0.447 138 V N -4.267 115.673 119.914 0.045 0.000 3.214 138 V HA 0.545 4.665 4.120 0.000 0.000 0.330 138 V C 1.085 177.183 176.094 0.007 0.000 1.403 138 V CA 0.119 62.432 62.300 0.020 0.000 1.143 138 V CB -0.170 31.657 31.823 0.006 0.000 1.098 138 V HN 0.375 nan 8.190 nan 0.000 0.463 139 G N 0.683 109.498 108.800 0.026 0.000 2.147 139 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 139 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 139 G C 0.042 174.918 174.900 -0.041 0.000 1.005 139 G CA 0.477 45.583 45.100 0.010 0.000 0.713 139 G HN 0.629 nan 8.290 nan 0.000 0.515 140 K N -0.305 120.050 120.400 -0.075 0.000 2.138 140 K HA 0.736 5.056 4.320 0.000 0.000 0.263 140 K C 0.327 176.791 176.600 -0.226 0.000 0.965 140 K CA -0.553 55.645 56.287 -0.148 0.000 0.868 140 K CB 1.556 33.970 32.500 -0.143 0.000 1.083 140 K HN 0.204 nan 8.250 nan 0.000 0.443 141 L N 2.634 123.719 121.223 -0.229 0.000 2.319 141 L HA 0.373 4.713 4.340 0.000 0.000 0.267 141 L C 1.131 177.899 176.870 -0.169 0.000 1.011 141 L CA -0.835 53.845 54.840 -0.266 0.000 0.818 141 L CB 0.870 42.788 42.059 -0.236 0.000 1.316 141 L HN 0.687 nan 8.230 nan 0.000 0.432 142 F N 0.688 120.582 119.950 -0.094 0.000 2.293 142 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 142 F C 2.076 177.978 175.800 0.171 0.000 1.086 142 F CA 0.959 59.032 58.000 0.122 0.000 1.375 142 F CB -0.541 38.512 39.000 0.087 0.000 1.045 142 F HN 0.523 nan 8.300 nan 0.000 0.516 143 M N -0.236 119.076 119.600 -0.482 0.000 2.549 143 M HA -0.030 4.450 4.480 0.000 0.000 0.260 143 M C 0.585 176.804 176.300 -0.135 0.000 1.076 143 M CA 1.603 56.718 55.300 -0.308 0.000 1.090 143 M CB -0.800 31.519 32.600 -0.467 0.000 1.418 143 M HN -0.052 nan 8.290 nan 0.000 0.486 144 D N 0.582 120.866 120.400 -0.192 0.000 2.310 144 D HA -0.088 4.552 4.640 0.000 0.000 0.212 144 D C 1.122 177.246 176.300 -0.293 0.000 0.965 144 D CA 1.232 55.067 54.000 -0.275 0.000 0.879 144 D CB -0.339 40.214 40.800 -0.411 0.000 0.921 144 D HN 0.579 nan 8.370 nan 0.000 0.510 145 Y N 0.069 120.369 120.300 -0.000 0.000 2.511 145 Y HA 0.198 4.748 4.550 -0.000 0.000 0.279 145 Y C 1.143 177.060 175.900 0.029 0.000 1.157 145 Y CA 0.020 58.134 58.100 0.023 0.000 1.300 145 Y CB 0.174 38.665 38.460 0.053 0.000 1.052 145 Y HN -0.148 nan 8.280 nan 0.000 0.529 146 L N -0.750 120.557 121.223 0.140 0.000 2.400 146 L HA 0.379 4.719 4.340 0.000 0.000 0.264 146 L C 0.766 177.663 176.870 0.046 0.000 1.061 146 L CA -1.221 53.681 54.840 0.103 0.000 0.799 146 L CB 0.854 42.978 42.059 0.108 0.000 1.240 146 L HN -0.061 nan 8.230 nan 0.000 0.461 147 S N -0.327 115.396 115.700 0.040 0.000 2.576 147 S HA 0.131 4.601 4.470 0.000 0.000 0.272 147 S C -1.952 172.650 174.600 0.005 0.000 1.352 147 S CA -0.867 57.345 58.200 0.020 0.000 1.021 147 S CB 0.683 63.896 63.200 0.021 0.000 0.887 147 S HN 0.399 nan 8.310 nan 0.000 0.542 148 P HA -0.133 nan 4.420 nan 0.000 0.216 148 P C 1.561 178.857 177.300 -0.007 0.000 1.154 148 P CA 1.224 64.317 63.100 -0.011 0.000 0.865 148 P CB -0.082 31.611 31.700 -0.011 0.000 0.789 149 L N -0.963 120.260 121.223 -0.000 0.000 1.994 149 L HA -0.198 4.142 4.340 0.000 0.000 0.208 149 L C 2.406 179.279 176.870 0.006 0.000 1.071 149 L CA 1.635 56.477 54.840 0.003 0.000 0.745 149 L CB -0.917 41.146 42.059 0.007 0.000 0.892 149 L HN -0.032 nan 8.230 nan 0.000 0.431 150 K N 0.213 120.621 120.400 0.013 0.000 2.113 150 K HA -0.211 4.109 4.320 0.000 0.000 0.208 150 K C 2.037 178.642 176.600 0.008 0.000 1.047 150 K CA 1.515 57.815 56.287 0.022 0.000 0.928 150 K CB -0.334 32.191 32.500 0.041 0.000 0.716 150 K HN 0.526 nan 8.250 nan 0.000 0.446 151 Q N 0.466 120.261 119.800 -0.009 0.000 2.020 151 Q HA -0.154 4.186 4.340 0.000 0.000 0.198 151 Q C 2.292 178.273 176.000 -0.032 0.000 0.974 151 Q CA 1.018 56.800 55.803 -0.035 0.000 0.829 151 Q CB -0.236 28.473 28.738 -0.048 0.000 0.894 151 Q HN 0.364 nan 8.270 nan 0.000 0.433 152 Q N 0.740 120.527 119.800 -0.022 0.000 2.197 152 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 152 Q C 2.003 177.997 176.000 -0.010 0.000 0.993 152 Q CA 1.438 57.231 55.803 -0.016 0.000 0.883 152 Q CB 0.100 28.832 28.738 -0.010 0.000 0.916 152 Q HN 0.223 nan 8.270 nan 0.000 0.418 153 R N -0.006 120.491 120.500 -0.004 0.000 2.057 153 R HA -0.020 4.320 4.340 0.000 0.000 0.229 153 R C 2.384 178.685 176.300 0.001 0.000 1.136 153 R CA 1.091 57.193 56.100 0.003 0.000 0.952 153 R CB -0.738 29.569 30.300 0.012 0.000 0.848 153 R HN 0.390 nan 8.270 nan 0.000 0.430 154 I N 0.537 121.104 120.570 -0.004 0.000 2.530 154 I HA -0.252 3.918 4.170 0.000 0.000 0.257 154 I C 2.617 178.720 176.117 -0.023 0.000 1.179 154 I CA 1.130 62.423 61.300 -0.010 0.000 1.440 154 I CB -0.117 37.861 38.000 -0.037 0.000 1.087 154 I HN 0.095 nan 8.210 nan 0.000 0.440 155 R N 0.056 120.540 120.500 -0.026 0.000 2.080 155 R HA -0.067 4.273 4.340 0.000 0.000 0.222 155 R C 2.296 178.591 176.300 -0.010 0.000 1.107 155 R CA 0.851 56.937 56.100 -0.025 0.000 0.980 155 R CB -0.014 30.270 30.300 -0.028 0.000 0.879 155 R HN 0.301 nan 8.270 nan 0.000 0.439 156 Q N 0.363 120.160 119.800 -0.006 0.000 2.045 156 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 156 Q C 1.882 177.885 176.000 0.004 0.000 0.991 156 Q CA 2.136 57.940 55.803 0.000 0.000 0.851 156 Q CB -0.005 28.734 28.738 0.002 0.000 0.911 156 Q HN 0.236 nan 8.270 nan 0.000 0.418 157 K N -0.126 120.277 120.400 0.005 0.000 2.009 157 K HA -0.157 4.163 4.320 0.000 0.000 0.210 157 K C 2.135 178.740 176.600 0.008 0.000 1.049 157 K CA 1.684 57.977 56.287 0.009 0.000 0.929 157 K CB -0.341 32.166 32.500 0.012 0.000 0.714 157 K HN 0.051 nan 8.250 nan 0.000 0.440 158 V N 2.054 121.969 119.914 0.002 0.000 2.343 158 V HA -0.229 3.891 4.120 0.000 0.000 0.247 158 V C 2.089 178.194 176.094 0.018 0.000 1.051 158 V CA 1.752 64.052 62.300 -0.001 0.000 1.036 158 V CB -0.508 31.305 31.823 -0.016 0.000 0.654 158 V HN 0.336 nan 8.190 nan 0.000 0.451 159 E N -0.133 120.077 120.200 0.018 0.000 2.130 159 E HA -0.272 4.078 4.350 0.000 0.000 0.196 159 E C 2.344 178.960 176.600 0.026 0.000 0.998 159 E CA 1.248 57.663 56.400 0.025 0.000 0.806 159 E CB -0.183 29.526 29.700 0.016 0.000 0.738 159 E HN 0.421 nan 8.360 nan 0.000 0.459 160 K N 0.888 121.300 120.400 0.019 0.000 2.026 160 K HA -0.182 4.138 4.320 0.000 0.000 0.208 160 K C 2.180 178.794 176.600 0.024 0.000 1.048 160 K CA 0.815 57.114 56.287 0.019 0.000 0.929 160 K CB -0.196 32.313 32.500 0.015 0.000 0.713 160 K HN 0.023 nan 8.250 nan 0.000 0.439 161 L N 2.040 123.278 121.223 0.024 0.000 1.963 161 L HA -0.266 4.074 4.340 0.000 0.000 0.220 161 L C 2.083 178.981 176.870 0.045 0.000 1.076 161 L CA 2.075 56.933 54.840 0.030 0.000 0.772 161 L CB -0.752 41.320 42.059 0.022 0.000 0.892 161 L HN 0.228 nan 8.230 nan 0.000 0.435 162 D N -1.714 118.724 120.400 0.062 0.000 2.183 162 D HA -0.152 4.488 4.640 0.000 0.000 0.203 162 D C 2.184 178.515 176.300 0.052 0.000 0.969 162 D CA 0.610 54.660 54.000 0.084 0.000 0.842 162 D CB -0.142 40.735 40.800 0.127 0.000 0.957 162 D HN 0.091 nan 8.370 nan 0.000 0.484 163 R N 0.616 121.139 120.500 0.040 0.000 2.261 163 R HA -0.217 4.123 4.340 0.000 0.000 0.252 163 R C 1.466 177.782 176.300 0.026 0.000 1.116 163 R CA 1.571 57.687 56.100 0.027 0.000 0.942 163 R CB -0.506 29.807 30.300 0.023 0.000 0.932 163 R HN 0.159 nan 8.270 nan 0.000 0.441 164 L N 0.156 121.397 121.223 0.029 0.000 2.567 164 L HA 0.234 4.574 4.340 0.000 0.000 0.225 164 L C 1.928 178.817 176.870 0.032 0.000 1.119 164 L CA 1.023 55.879 54.840 0.027 0.000 0.871 164 L CB -1.150 40.923 42.059 0.024 0.000 1.036 164 L HN 0.196 nan 8.230 nan 0.000 0.459 165 K N 1.742 122.167 120.400 0.043 0.000 1.967 165 K HA 0.080 4.400 4.320 0.000 0.000 0.212 165 K C 1.034 177.653 176.600 0.031 0.000 1.044 165 K CA 1.054 57.370 56.287 0.049 0.000 0.942 165 K CB -0.186 32.361 32.500 0.079 0.000 0.726 165 K HN 0.243 nan 8.250 nan 0.000 0.440 166 A N 2.050 124.884 122.820 0.023 0.000 2.550 166 A HA -0.085 4.235 4.320 0.000 0.000 0.263 166 A C 0.980 178.574 177.584 0.016 0.000 1.065 166 A CA 0.403 52.448 52.037 0.014 0.000 0.786 166 A CB -0.007 18.999 19.000 0.010 0.000 0.985 166 A HN 0.503 nan 8.150 nan 0.000 0.518 167 R N 3.222 123.731 120.500 0.015 0.000 2.306 167 R HA 0.466 4.806 4.340 0.000 0.000 0.183 167 R C 0.714 177.021 176.300 0.012 0.000 0.937 167 R CA 1.343 57.452 56.100 0.016 0.000 1.118 167 R CB -1.056 29.255 30.300 0.017 0.000 1.224 167 R HN 2.079 nan 8.270 nan 0.000 0.597 168 A N 0.000 122.826 122.820 0.010 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.042 52.037 0.008 0.000 0.836 168 A CB 0.000 19.004 19.000 0.007 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486