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 3lt5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRILAVHASP RGERSQSRRL AEVFLAAYRE AHPQARVARR EVGRVPLPAV DATA SEQUENCE TEAFVAAAFH PQPEQRSLAM QADLALSDQL VGELFDSDLL VISTPMYNFS DATA SEQUENCE VPSGLKAWID QIVRLGVTFD FVXXXXXXQY RPLLRGKRAL IVTSRGGHGF DATA SEQUENCE GPGGENQAMN HADPWLRTAL GFIGIDEVTV VAAEGEESXX XXXXXSCDEA DATA SEQUENCE EQRLLALARS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 R N 1.443 121.955 120.500 0.021 0.000 2.297 3 R HA 0.621 4.973 4.340 0.021 0.000 0.308 3 R C -0.700 175.585 176.300 -0.025 0.000 1.029 3 R CA -0.182 55.926 56.100 0.014 0.000 0.929 3 R CB 0.675 30.988 30.300 0.022 0.000 1.046 3 R HN 0.469 nan 8.270 nan 0.000 0.461 4 I N 3.887 124.436 120.570 -0.036 0.000 2.406 4 I HA 0.211 4.393 4.170 0.021 0.000 0.290 4 I C -0.919 175.167 176.117 -0.051 0.000 0.999 4 I CA -1.095 60.160 61.300 -0.074 0.000 1.124 4 I CB 1.785 39.712 38.000 -0.121 0.000 1.289 4 I HN 0.289 nan 8.210 nan 0.000 0.441 5 L N 7.179 128.367 121.223 -0.058 0.000 2.265 5 L HA 0.690 5.043 4.340 0.021 0.000 0.289 5 L C -0.120 176.668 176.870 -0.137 0.000 1.033 5 L CA -0.149 54.652 54.840 -0.065 0.000 0.814 5 L CB 1.104 43.153 42.059 -0.016 0.000 1.203 5 L HN 0.663 nan 8.230 nan 0.000 0.423 6 A N 5.706 128.415 122.820 -0.184 0.000 2.256 6 A HA 0.663 4.996 4.320 0.021 0.000 0.317 6 A C -0.904 176.398 177.584 -0.470 0.000 1.318 6 A CA -0.521 51.324 52.037 -0.320 0.000 0.894 6 A CB 0.618 19.438 19.000 -0.301 0.000 1.165 6 A HN 0.494 nan 8.150 nan 0.000 0.525 7 V N 5.207 124.802 119.914 -0.531 0.000 2.350 7 V HA 0.249 4.382 4.120 0.021 0.000 0.276 7 V C -0.362 175.425 176.094 -0.512 0.000 1.028 7 V CA -0.506 61.435 62.300 -0.598 0.000 0.860 7 V CB 0.637 31.934 31.823 -0.876 0.000 0.990 7 V HN 0.809 nan 8.190 nan 0.000 0.453 8 H N 3.923 122.849 119.070 -0.240 0.000 2.519 8 H HA 0.517 5.085 4.556 0.021 0.000 0.316 8 H C 0.592 175.816 175.328 -0.174 0.000 1.065 8 H CA -0.112 55.831 56.048 -0.174 0.000 1.264 8 H CB 2.023 31.714 29.762 -0.119 0.000 1.413 8 H HN 0.678 nan 8.280 nan 0.000 0.465 9 A N 3.025 125.821 122.820 -0.040 0.000 2.288 9 A HA 0.035 4.368 4.320 0.021 0.000 0.216 9 A C 1.199 178.706 177.584 -0.128 0.000 1.199 9 A CA -0.004 51.974 52.037 -0.099 0.000 0.891 9 A CB 0.387 19.312 19.000 -0.126 0.000 0.923 9 A HN 0.488 nan 8.150 nan 0.000 0.500 10 S N 0.732 116.365 115.700 -0.112 0.000 2.528 10 S HA 0.350 4.832 4.470 0.021 0.000 0.277 10 S C -1.705 172.860 174.600 -0.057 0.000 1.297 10 S CA -1.225 56.901 58.200 -0.124 0.000 1.052 10 S CB 0.880 64.020 63.200 -0.100 0.000 0.917 10 S HN 0.122 nan 8.310 nan 0.000 0.492 11 P HA 0.022 nan 4.420 nan 0.000 0.230 11 P C -0.095 177.210 177.300 0.009 0.000 1.158 11 P CA 0.737 63.850 63.100 0.021 0.000 0.769 11 P CB 0.141 31.887 31.700 0.077 0.000 0.807 12 R N -0.513 119.988 120.500 0.002 0.000 2.500 12 R HA 0.472 4.825 4.340 0.021 0.000 0.275 12 R C 1.328 177.603 176.300 -0.041 0.000 1.051 12 R CA -0.152 55.942 56.100 -0.009 0.000 1.088 12 R CB 0.605 30.906 30.300 0.002 0.000 1.063 12 R HN 0.053 nan 8.270 nan 0.000 0.511 13 G N 0.669 109.445 108.800 -0.039 0.000 2.992 13 G HA2 -0.080 3.892 3.960 0.021 0.000 0.195 13 G HA3 -0.080 3.892 3.960 0.021 0.000 0.195 13 G C 0.617 175.481 174.900 -0.059 0.000 2.032 13 G CA -0.158 44.908 45.100 -0.056 0.000 0.831 13 G HN 0.478 nan 8.290 nan 0.000 0.647 14 E N 0.780 120.954 120.200 -0.042 0.000 2.160 14 E HA -0.082 4.280 4.350 0.021 0.000 0.195 14 E C 2.495 179.076 176.600 -0.031 0.000 0.991 14 E CA 0.568 56.946 56.400 -0.036 0.000 0.810 14 E CB -0.165 29.520 29.700 -0.024 0.000 0.742 14 E HN 0.205 nan 8.360 nan 0.000 0.466 15 R N 0.813 121.299 120.500 -0.025 0.000 2.276 15 R HA 0.058 4.410 4.340 0.021 0.000 0.203 15 R C 1.070 177.358 176.300 -0.019 0.000 1.017 15 R CA 0.076 56.166 56.100 -0.017 0.000 1.010 15 R CB -0.522 29.773 30.300 -0.010 0.000 0.900 15 R HN -0.043 nan 8.270 nan 0.000 0.469 16 S N 1.109 116.789 115.700 -0.033 0.000 2.510 16 S HA 0.034 4.516 4.470 0.021 0.000 0.279 16 S C 1.129 175.707 174.600 -0.037 0.000 1.284 16 S CA -0.445 57.733 58.200 -0.037 0.000 1.059 16 S CB 1.040 64.202 63.200 -0.063 0.000 0.901 16 S HN 0.078 nan 8.310 nan 0.000 0.491 17 Q N 3.209 122.994 119.800 -0.025 0.000 2.083 17 Q HA -0.053 4.299 4.340 0.021 0.000 0.198 17 Q C 2.479 178.465 176.000 -0.022 0.000 0.969 17 Q CA 1.873 57.665 55.803 -0.019 0.000 0.838 17 Q CB -0.813 27.917 28.738 -0.013 0.000 0.900 17 Q HN 0.945 nan 8.270 nan 0.000 0.436 18 S N 0.324 116.005 115.700 -0.033 0.000 2.387 18 S HA -0.112 4.370 4.470 0.021 0.000 0.226 18 S C 1.985 176.577 174.600 -0.013 0.000 1.026 18 S CA 0.893 59.076 58.200 -0.028 0.000 0.972 18 S CB -0.181 62.991 63.200 -0.046 0.000 0.814 18 S HN 0.274 nan 8.310 nan 0.000 0.477 19 R N 1.546 122.014 120.500 -0.053 0.000 2.073 19 R HA -0.027 4.326 4.340 0.021 0.000 0.234 19 R C 2.735 178.988 176.300 -0.079 0.000 1.134 19 R CA 1.374 57.395 56.100 -0.131 0.000 0.952 19 R CB -0.349 29.784 30.300 -0.280 0.000 0.850 19 R HN 0.522 nan 8.270 nan 0.000 0.433 20 R N 0.584 121.053 120.500 -0.053 0.000 2.073 20 R HA -0.119 4.234 4.340 0.021 0.000 0.234 20 R C 2.350 178.662 176.300 0.020 0.000 1.134 20 R CA 1.642 57.729 56.100 -0.021 0.000 0.952 20 R CB -0.339 29.952 30.300 -0.016 0.000 0.850 20 R HN 0.289 nan 8.270 nan 0.000 0.433 21 L N 0.299 121.537 121.223 0.025 0.000 2.046 21 L HA -0.127 4.226 4.340 0.021 0.000 0.208 21 L C 2.752 179.677 176.870 0.093 0.000 1.077 21 L CA 1.308 56.178 54.840 0.050 0.000 0.747 21 L CB -0.570 41.506 42.059 0.029 0.000 0.896 21 L HN 0.330 nan 8.230 nan 0.000 0.432 22 A N -0.493 122.385 122.820 0.095 0.000 1.933 22 A HA -0.166 4.167 4.320 0.021 0.000 0.218 22 A C 2.205 179.922 177.584 0.223 0.000 1.175 22 A CA 1.321 53.449 52.037 0.151 0.000 0.628 22 A CB -0.268 18.840 19.000 0.181 0.000 0.814 22 A HN 0.328 nan 8.150 nan 0.000 0.444 23 E N -0.181 120.117 120.200 0.163 0.000 2.152 23 E HA -0.068 4.295 4.350 0.021 0.000 0.192 23 E C 2.167 178.835 176.600 0.113 0.000 0.983 23 E CA 0.938 57.417 56.400 0.132 0.000 0.818 23 E CB -0.495 29.242 29.700 0.062 0.000 0.758 23 E HN 0.384 nan 8.360 nan 0.000 0.467 24 V N 1.303 121.284 119.914 0.112 0.000 2.295 24 V HA -0.251 3.882 4.120 0.021 0.000 0.246 24 V C 2.159 178.333 176.094 0.132 0.000 1.049 24 V CA 1.909 64.269 62.300 0.100 0.000 1.024 24 V CB -0.601 31.277 31.823 0.092 0.000 0.648 24 V HN 0.192 nan 8.190 nan 0.000 0.447 25 F N 0.317 120.296 119.950 0.048 0.000 2.095 25 F HA -0.204 4.334 4.527 0.019 0.000 0.298 25 F C 2.059 177.915 175.800 0.093 0.000 1.104 25 F CA 1.828 59.866 58.000 0.063 0.000 1.232 25 F CB -0.304 38.717 39.000 0.036 0.000 0.987 25 F HN 0.034 nan 8.300 nan 0.000 0.475 26 L N 0.043 121.326 121.223 0.100 0.000 2.083 26 L HA -0.196 4.157 4.340 0.021 0.000 0.209 26 L C 2.803 179.656 176.870 -0.028 0.000 1.083 26 L CA 1.176 56.015 54.840 -0.002 0.000 0.752 26 L CB -1.136 41.001 42.059 0.130 0.000 0.899 26 L HN 0.301 nan 8.230 nan 0.000 0.433 27 A N -0.228 122.593 122.820 0.002 0.000 1.930 27 A HA -0.075 4.258 4.320 0.021 0.000 0.217 27 A C 2.487 180.051 177.584 -0.033 0.000 1.175 27 A CA 1.494 53.530 52.037 -0.001 0.000 0.627 27 A CB -0.552 18.455 19.000 0.013 0.000 0.815 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 A N -1.810 120.970 122.820 -0.066 0.000 1.968 28 A HA -0.034 4.299 4.320 0.021 0.000 0.217 28 A C 2.084 179.596 177.584 -0.120 0.000 1.169 28 A CA 1.404 53.391 52.037 -0.084 0.000 0.638 28 A CB -0.707 18.257 19.000 -0.060 0.000 0.812 28 A HN 0.662 nan 8.150 nan 0.000 0.446 29 Y N 0.366 120.456 120.300 -0.349 0.000 2.242 29 Y HA -0.181 4.382 4.550 0.021 0.000 0.291 29 Y C 2.470 178.332 175.900 -0.062 0.000 1.137 29 Y CA 2.075 60.010 58.100 -0.275 0.000 1.181 29 Y CB -0.138 37.978 38.460 -0.573 0.000 0.989 29 Y HN 0.305 nan 8.280 nan 0.000 0.527 30 R N 0.451 120.979 120.500 0.047 0.000 2.092 30 R HA -0.121 4.232 4.340 0.021 0.000 0.231 30 R C 2.200 178.468 176.300 -0.054 0.000 1.119 30 R CA 1.812 57.931 56.100 0.032 0.000 0.970 30 R CB -0.414 29.912 30.300 0.045 0.000 0.864 30 R HN 0.235 nan 8.270 nan 0.000 0.440 31 E N -0.519 119.632 120.200 -0.082 0.000 2.072 31 E HA -0.088 4.275 4.350 0.021 0.000 0.191 31 E C 1.967 178.459 176.600 -0.179 0.000 0.985 31 E CA 1.017 57.355 56.400 -0.103 0.000 0.801 31 E CB -0.538 29.112 29.700 -0.084 0.000 0.750 31 E HN 0.649 nan 8.360 nan 0.000 0.452 32 A N 0.352 123.006 122.820 -0.277 0.000 2.119 32 A HA -0.063 4.270 4.320 0.021 0.000 0.217 32 A C 0.852 177.932 177.584 -0.840 0.000 1.153 32 A CA 0.775 52.507 52.037 -0.509 0.000 0.692 32 A CB -0.097 18.576 19.000 -0.545 0.000 0.799 32 A HN 0.502 nan 8.150 nan 0.000 0.458 33 H N -1.635 117.243 119.070 -0.321 0.000 2.538 33 H HA 0.188 4.757 4.556 0.022 0.000 0.239 33 H C -2.411 172.834 175.328 -0.138 0.000 1.401 33 H CA -1.417 54.473 56.048 -0.264 0.000 1.499 33 H CB 0.712 30.214 29.762 -0.433 0.000 1.624 33 H HN 0.186 nan 8.280 nan 0.000 0.524 34 P HA -0.171 nan 4.420 nan 0.000 0.223 34 P C 1.644 178.957 177.300 0.021 0.000 1.144 34 P CA 1.121 64.214 63.100 -0.012 0.000 0.783 34 P CB 0.393 32.075 31.700 -0.030 0.000 0.771 35 Q N -0.985 118.839 119.800 0.039 0.000 2.247 35 Q HA 0.221 4.574 4.340 0.021 0.000 0.204 35 Q C 0.425 176.465 176.000 0.067 0.000 0.872 35 Q CA -0.174 55.656 55.803 0.045 0.000 0.951 35 Q CB -0.577 28.184 28.738 0.038 0.000 1.099 35 Q HN 0.004 nan 8.270 nan 0.000 0.501 36 A N 2.134 125.013 122.820 0.099 0.000 2.445 36 A HA 0.431 4.763 4.320 0.021 0.000 0.242 36 A C -0.148 177.493 177.584 0.095 0.000 1.075 36 A CA -0.282 51.837 52.037 0.136 0.000 0.777 36 A CB 0.370 19.531 19.000 0.268 0.000 1.013 36 A HN 0.210 nan 8.150 nan 0.000 0.493 37 R N 1.142 121.688 120.500 0.077 0.000 2.460 37 R HA 0.545 4.898 4.340 0.021 0.000 0.303 37 R C -1.331 174.993 176.300 0.041 0.000 0.968 37 R CA -0.655 55.477 56.100 0.052 0.000 0.889 37 R CB 1.339 31.663 30.300 0.040 0.000 1.123 37 R HN 0.398 nan 8.270 nan 0.000 0.455 38 V N 1.945 121.879 119.914 0.034 0.000 2.409 38 V HA 0.566 4.698 4.120 0.021 0.000 0.291 38 V C -0.038 176.062 176.094 0.011 0.000 1.020 38 V CA -1.026 61.284 62.300 0.016 0.000 0.848 38 V CB 1.655 33.492 31.823 0.024 0.000 0.990 38 V HN 0.857 nan 8.190 nan 0.000 0.430 39 A N 5.684 128.503 122.820 -0.003 0.000 2.292 39 A HA 0.796 5.128 4.320 0.021 0.000 0.319 39 A C -0.053 177.513 177.584 -0.030 0.000 1.206 39 A CA -0.657 51.379 52.037 -0.002 0.000 0.835 39 A CB 0.671 19.677 19.000 0.011 0.000 1.164 39 A HN 0.824 nan 8.150 nan 0.000 0.505 40 R N 1.009 121.497 120.500 -0.021 0.000 2.338 40 R HA 0.495 4.848 4.340 0.021 0.000 0.317 40 R C -0.560 175.712 176.300 -0.046 0.000 0.968 40 R CA -0.772 55.299 56.100 -0.048 0.000 0.849 40 R CB 1.554 31.863 30.300 0.015 0.000 1.128 40 R HN 0.626 nan 8.270 nan 0.000 0.448 41 R N 2.223 122.654 120.500 -0.115 0.000 2.337 41 R HA 0.146 4.499 4.340 0.021 0.000 0.319 41 R C -1.101 175.117 176.300 -0.137 0.000 0.954 41 R CA -0.723 55.313 56.100 -0.106 0.000 0.840 41 R CB 0.815 31.034 30.300 -0.135 0.000 1.164 41 R HN 0.396 nan 8.270 nan 0.000 0.472 42 E N 3.243 123.415 120.200 -0.046 0.000 2.180 42 E HA 0.151 4.513 4.350 0.021 0.000 0.283 42 E C 0.075 176.650 176.600 -0.040 0.000 1.061 42 E CA -0.095 56.293 56.400 -0.021 0.000 0.861 42 E CB 1.056 30.766 29.700 0.016 0.000 1.056 42 E HN 0.446 nan 8.360 nan 0.000 0.407 43 V N 1.816 121.688 119.914 -0.069 0.000 3.346 43 V HA 0.519 4.652 4.120 0.021 0.000 0.309 43 V C 0.868 176.950 176.094 -0.020 0.000 1.457 43 V CA 0.684 62.959 62.300 -0.042 0.000 1.069 43 V CB 0.718 32.493 31.823 -0.081 0.000 0.944 43 V HN 0.523 nan 8.190 nan 0.000 0.449 44 G N 0.960 109.747 108.800 -0.022 0.000 2.742 44 G HA2 0.123 4.096 3.960 0.021 0.000 0.204 44 G HA3 0.123 4.096 3.960 0.021 0.000 0.204 44 G C 1.523 176.421 174.900 -0.002 0.000 1.126 44 G CA 0.131 45.218 45.100 -0.021 0.000 0.829 44 G HN 0.405 nan 8.290 nan 0.000 0.574 45 R N -0.120 120.378 120.500 -0.003 0.000 2.276 45 R HA 0.243 4.596 4.340 0.021 0.000 0.196 45 R C 0.307 176.612 176.300 0.009 0.000 0.961 45 R CA 0.272 56.373 56.100 0.001 0.000 1.024 45 R CB 0.545 30.840 30.300 -0.008 0.000 0.940 45 R HN 0.366 nan 8.270 nan 0.000 0.480 46 V N -1.312 118.609 119.914 0.012 0.000 2.823 46 V HA 0.579 4.711 4.120 0.021 0.000 0.312 46 V C -2.799 173.309 176.094 0.025 0.000 1.072 46 V CA -3.146 59.165 62.300 0.019 0.000 0.937 46 V CB 2.120 33.956 31.823 0.021 0.000 1.013 46 V HN -0.157 nan 8.190 nan 0.000 0.430 47 P HA 0.448 nan 4.420 nan 0.000 0.269 47 P C -1.077 176.247 177.300 0.040 0.000 1.209 47 P CA -0.089 63.029 63.100 0.030 0.000 0.776 47 P CB 0.632 32.347 31.700 0.025 0.000 0.876 48 L N 5.028 126.279 121.223 0.046 0.000 2.349 48 L HA 0.501 4.854 4.340 0.021 0.000 0.278 48 L C -2.349 174.543 176.870 0.037 0.000 0.996 48 L CA -2.106 52.771 54.840 0.061 0.000 0.825 48 L CB 1.288 43.407 42.059 0.099 0.000 1.243 48 L HN 0.272 nan 8.230 nan 0.000 0.412 49 P HA 0.235 nan 4.420 nan 0.000 0.266 49 P C -0.766 176.513 177.300 -0.035 0.000 1.195 49 P CA -0.211 62.891 63.100 0.002 0.000 0.768 49 P CB 0.567 32.273 31.700 0.010 0.000 0.838 50 A N 2.947 125.741 122.820 -0.043 0.000 2.366 50 A HA 0.217 4.549 4.320 0.021 0.000 0.249 50 A C 0.156 177.650 177.584 -0.150 0.000 1.084 50 A CA -0.494 51.495 52.037 -0.081 0.000 0.794 50 A CB 0.088 19.058 19.000 -0.051 0.000 1.034 50 A HN 0.416 nan 8.150 nan 0.000 0.491 51 V N 1.830 121.601 119.914 -0.237 0.000 2.599 51 V HA 0.284 4.417 4.120 0.021 0.000 0.300 51 V C 1.155 177.193 176.094 -0.093 0.000 1.034 51 V CA 0.926 63.017 62.300 -0.349 0.000 1.115 51 V CB 0.462 32.062 31.823 -0.372 0.000 0.934 51 V HN 1.176 nan 8.190 nan 0.000 0.485 52 T N 0.950 115.516 114.554 0.019 0.000 2.919 52 T HA 0.387 4.750 4.350 0.021 0.000 0.282 52 T C 0.900 175.692 174.700 0.153 0.000 1.020 52 T CA -0.368 61.782 62.100 0.084 0.000 0.994 52 T CB 1.529 70.452 68.868 0.092 0.000 1.180 52 T HN 0.619 nan 8.240 nan 0.000 0.566 53 E N -0.022 120.245 120.200 0.112 0.000 2.106 53 E HA -0.047 4.315 4.350 0.021 0.000 0.192 53 E C 2.285 178.967 176.600 0.137 0.000 0.984 53 E CA 0.987 57.455 56.400 0.114 0.000 0.806 53 E CB -0.525 29.215 29.700 0.067 0.000 0.750 53 E HN 0.737 nan 8.360 nan 0.000 0.458 54 A N 0.661 123.560 122.820 0.132 0.000 1.908 54 A HA -0.209 4.124 4.320 0.021 0.000 0.218 54 A C 1.999 179.684 177.584 0.169 0.000 1.181 54 A CA 1.416 53.528 52.037 0.126 0.000 0.627 54 A CB -0.915 18.150 19.000 0.109 0.000 0.818 54 A HN 0.541 nan 8.150 nan 0.000 0.445 55 F N 0.650 120.643 119.950 0.071 0.000 2.134 55 F HA -0.149 4.388 4.527 0.017 0.000 0.299 55 F C 2.165 178.045 175.800 0.133 0.000 1.097 55 F CA 1.940 59.990 58.000 0.084 0.000 1.264 55 F CB -0.129 38.916 39.000 0.074 0.000 1.001 55 F HN 0.036 nan 8.300 nan 0.000 0.479 56 V N 0.753 120.915 119.914 0.414 0.000 2.343 56 V HA -0.319 3.814 4.120 0.021 0.000 0.247 56 V C 2.758 179.007 176.094 0.259 0.000 1.051 56 V CA 1.794 64.327 62.300 0.390 0.000 1.036 56 V CB -1.663 30.324 31.823 0.273 0.000 0.654 56 V HN 0.496 nan 8.190 nan 0.000 0.451 57 A N -0.084 122.822 122.820 0.144 0.000 1.933 57 A HA -0.065 4.268 4.320 0.021 0.000 0.218 57 A C 2.384 180.011 177.584 0.072 0.000 1.175 57 A CA 2.075 54.164 52.037 0.086 0.000 0.628 57 A CB -0.648 18.383 19.000 0.051 0.000 0.814 57 A HN 0.570 nan 8.150 nan 0.000 0.444 58 A N -0.464 122.369 122.820 0.022 0.000 1.898 58 A HA 0.323 4.656 4.320 0.021 0.000 0.214 58 A C 2.444 179.967 177.584 -0.101 0.000 1.183 58 A CA 1.674 53.700 52.037 -0.017 0.000 0.622 58 A CB -0.821 18.126 19.000 -0.088 0.000 0.824 58 A HN 0.945 nan 8.150 nan 0.000 0.444 59 A N -1.382 121.278 122.820 -0.266 0.000 1.930 59 A HA 0.186 4.519 4.320 0.021 0.000 0.215 59 A C 1.456 178.793 177.584 -0.411 0.000 1.176 59 A CA 0.912 52.675 52.037 -0.456 0.000 0.632 59 A CB -0.512 18.030 19.000 -0.763 0.000 0.819 59 A HN 0.447 nan 8.150 nan 0.000 0.445 60 F N -0.417 119.508 119.950 -0.041 0.000 2.645 60 F HA 0.170 4.711 4.527 0.024 0.000 0.300 60 F C 0.923 176.742 175.800 0.032 0.000 1.115 60 F CA -0.558 57.451 58.000 0.015 0.000 1.355 60 F CB -0.196 38.830 39.000 0.042 0.000 1.026 60 F HN 0.220 nan 8.300 nan 0.000 0.536 61 H N 3.294 122.391 119.070 0.044 0.000 3.125 61 H HA -0.024 4.545 4.556 0.022 0.000 0.310 61 H C -1.572 173.766 175.328 0.016 0.000 0.980 61 H CA -1.021 55.039 56.048 0.020 0.000 1.422 61 H CB 1.143 30.889 29.762 -0.027 0.000 1.432 61 H HN 0.057 nan 8.280 nan 0.000 0.577 62 P HA -0.061 nan 4.420 nan 0.000 0.223 62 P C -0.337 177.083 177.300 0.199 0.000 1.151 62 P CA 1.248 64.444 63.100 0.160 0.000 0.787 62 P CB 0.390 32.135 31.700 0.074 0.000 0.788 63 Q N -1.230 118.811 119.800 0.401 0.000 3.064 63 Q HA 0.210 4.563 4.340 0.021 0.000 0.258 63 Q C -2.143 173.742 176.000 -0.192 0.000 0.972 63 Q CA -1.745 54.123 55.803 0.108 0.000 0.761 63 Q CB 1.233 30.037 28.738 0.111 0.000 1.281 63 Q HN 0.079 nan 8.270 nan 0.000 0.455 64 P HA -0.291 nan 4.420 nan 0.000 0.217 64 P C 1.290 178.422 177.300 -0.279 0.000 1.151 64 P CA 1.398 64.331 63.100 -0.279 0.000 0.849 64 P CB 0.239 31.845 31.700 -0.156 0.000 0.787 65 E N 0.430 120.518 120.200 -0.188 0.000 2.333 65 E HA -0.219 4.144 4.350 0.021 0.000 0.198 65 E C 1.153 177.661 176.600 -0.153 0.000 1.007 65 E CA 1.270 57.585 56.400 -0.142 0.000 0.845 65 E CB -0.810 28.834 29.700 -0.093 0.000 0.766 65 E HN 0.420 nan 8.360 nan 0.000 0.507 66 Q N 0.416 120.083 119.800 -0.223 0.000 2.247 66 Q HA 0.204 4.557 4.340 0.021 0.000 0.204 66 Q C 0.001 175.862 176.000 -0.230 0.000 0.872 66 Q CA -0.361 55.336 55.803 -0.177 0.000 0.951 66 Q CB 0.526 29.212 28.738 -0.087 0.000 1.099 66 Q HN 0.104 nan 8.270 nan 0.000 0.501 67 R N 1.817 122.103 120.500 -0.357 0.000 2.538 67 R HA 0.020 4.372 4.340 0.021 0.000 0.282 67 R C 0.442 176.692 176.300 -0.084 0.000 1.009 67 R CA 0.143 56.106 56.100 -0.228 0.000 1.063 67 R CB 0.328 30.510 30.300 -0.196 0.000 0.945 67 R HN 0.157 nan 8.270 nan 0.000 0.414 68 S N 2.541 118.232 115.700 -0.015 0.000 2.600 68 S HA 0.062 4.545 4.470 0.021 0.000 0.265 68 S C 1.556 176.150 174.600 -0.010 0.000 1.325 68 S CA -0.766 57.432 58.200 -0.003 0.000 1.002 68 S CB 0.652 63.866 63.200 0.022 0.000 0.921 68 S HN 0.588 nan 8.310 nan 0.000 0.554 69 L N 0.939 122.158 121.223 -0.007 0.000 2.079 69 L HA -0.153 4.200 4.340 0.021 0.000 0.210 69 L C 2.981 179.853 176.870 0.003 0.000 1.081 69 L CA 1.681 56.518 54.840 -0.005 0.000 0.752 69 L CB -1.076 40.982 42.059 -0.002 0.000 0.896 69 L HN 0.944 nan 8.230 nan 0.000 0.433 70 A N -0.418 122.409 122.820 0.012 0.000 1.898 70 A HA -0.206 4.126 4.320 0.021 0.000 0.216 70 A C 2.308 179.906 177.584 0.023 0.000 1.181 70 A CA 1.556 53.605 52.037 0.020 0.000 0.620 70 A CB -0.423 18.592 19.000 0.024 0.000 0.819 70 A HN 0.307 nan 8.150 nan 0.000 0.442 71 M N -0.700 118.914 119.600 0.022 0.000 2.108 71 M HA -0.253 4.239 4.480 0.021 0.000 0.261 71 M C 2.437 178.733 176.300 -0.006 0.000 1.066 71 M CA 1.808 57.120 55.300 0.020 0.000 1.107 71 M CB -0.431 32.192 32.600 0.037 0.000 1.356 71 M HN 0.501 nan 8.290 nan 0.000 0.406 72 Q N -0.267 119.523 119.800 -0.017 0.000 2.124 72 Q HA -0.151 4.201 4.340 0.021 0.000 0.202 72 Q C 2.185 178.182 176.000 -0.005 0.000 0.977 72 Q CA 1.584 57.371 55.803 -0.027 0.000 0.850 72 Q CB -0.343 28.376 28.738 -0.031 0.000 0.901 72 Q HN 0.599 nan 8.270 nan 0.000 0.429 73 A N 1.516 124.342 122.820 0.010 0.000 1.930 73 A HA -0.201 4.132 4.320 0.021 0.000 0.217 73 A C 1.515 179.127 177.584 0.046 0.000 1.175 73 A CA 1.609 53.661 52.037 0.026 0.000 0.627 73 A CB -0.310 18.706 19.000 0.026 0.000 0.815 73 A HN 0.225 nan 8.150 nan 0.000 0.443 74 D N -0.138 120.292 120.400 0.050 0.000 2.263 74 D HA -0.068 4.585 4.640 0.021 0.000 0.208 74 D C 1.414 177.783 176.300 0.116 0.000 0.971 74 D CA 0.895 54.949 54.000 0.090 0.000 0.867 74 D CB -0.123 40.727 40.800 0.083 0.000 0.929 74 D HN 0.476 nan 8.370 nan 0.000 0.492 75 L N -0.117 121.130 121.223 0.040 0.000 2.640 75 L HA 0.294 4.647 4.340 0.021 0.000 0.230 75 L C 2.093 178.994 176.870 0.053 0.000 1.123 75 L CA -0.141 54.713 54.840 0.024 0.000 0.900 75 L CB 0.167 42.171 42.059 -0.091 0.000 1.146 75 L HN -0.106 nan 8.230 nan 0.000 0.484 76 A N 0.827 123.681 122.820 0.055 0.000 1.877 76 A HA -0.229 4.104 4.320 0.021 0.000 0.216 76 A C 2.156 179.780 177.584 0.066 0.000 1.186 76 A CA 1.600 53.665 52.037 0.047 0.000 0.620 76 A CB -0.481 18.543 19.000 0.040 0.000 0.822 76 A HN 0.325 nan 8.150 nan 0.000 0.443 77 L N 0.033 121.309 121.223 0.088 0.000 2.012 77 L HA -0.152 4.201 4.340 0.021 0.000 0.210 77 L C 2.617 179.552 176.870 0.109 0.000 1.073 77 L CA 2.713 57.611 54.840 0.098 0.000 0.748 77 L CB -0.833 41.288 42.059 0.104 0.000 0.891 77 L HN 0.381 nan 8.230 nan 0.000 0.431 78 S N -0.822 114.963 115.700 0.140 0.000 2.359 78 S HA -0.222 4.261 4.470 0.021 0.000 0.224 78 S C 1.745 176.396 174.600 0.085 0.000 1.035 78 S CA 1.621 59.908 58.200 0.146 0.000 1.018 78 S CB -0.527 62.831 63.200 0.264 0.000 0.876 78 S HN 0.627 nan 8.310 nan 0.000 0.448 79 D N 0.845 121.281 120.400 0.060 0.000 2.123 79 D HA -0.145 4.508 4.640 0.021 0.000 0.196 79 D C 2.061 178.395 176.300 0.057 0.000 0.992 79 D CA 1.280 55.303 54.000 0.038 0.000 0.833 79 D CB -0.628 40.177 40.800 0.009 0.000 0.954 79 D HN 0.653 nan 8.370 nan 0.000 0.455 80 Q N 0.132 119.972 119.800 0.067 0.000 2.079 80 Q HA -0.100 4.253 4.340 0.021 0.000 0.200 80 Q C 2.374 178.439 176.000 0.108 0.000 0.974 80 Q CA 0.772 56.622 55.803 0.078 0.000 0.840 80 Q CB -0.079 28.704 28.738 0.076 0.000 0.898 80 Q HN 0.269 nan 8.270 nan 0.000 0.430 81 L N -0.129 121.165 121.223 0.119 0.000 2.017 81 L HA -0.181 4.172 4.340 0.021 0.000 0.208 81 L C 2.442 179.390 176.870 0.130 0.000 1.073 81 L CA 0.848 55.783 54.840 0.159 0.000 0.745 81 L CB -0.427 41.707 42.059 0.126 0.000 0.894 81 L HN 0.150 nan 8.230 nan 0.000 0.432 82 V N 0.221 120.189 119.914 0.090 0.000 2.407 82 V HA -0.210 3.923 4.120 0.021 0.000 0.248 82 V C 2.630 178.872 176.094 0.246 0.000 1.055 82 V CA 1.953 64.332 62.300 0.133 0.000 1.049 82 V CB -1.223 30.691 31.823 0.153 0.000 0.662 82 V HN 0.584 nan 8.190 nan 0.000 0.455 83 G N -0.606 108.305 108.800 0.186 0.000 2.442 83 G HA2 -0.255 3.718 3.960 0.021 0.000 0.219 83 G HA3 -0.255 3.718 3.960 0.021 0.000 0.219 83 G C 1.463 176.473 174.900 0.183 0.000 1.141 83 G CA 0.907 46.113 45.100 0.176 0.000 0.763 83 G HN 0.572 nan 8.290 nan 0.000 0.554 84 E N -0.583 119.711 120.200 0.157 0.000 2.110 84 E HA -0.065 4.298 4.350 0.021 0.000 0.193 84 E C 2.354 179.034 176.600 0.134 0.000 0.988 84 E CA 0.463 56.945 56.400 0.137 0.000 0.804 84 E CB -0.109 29.681 29.700 0.149 0.000 0.745 84 E HN 0.325 nan 8.360 nan 0.000 0.458 85 L N -0.235 121.074 121.223 0.143 0.000 2.109 85 L HA -0.062 4.290 4.340 0.021 0.000 0.207 85 L C 1.790 178.648 176.870 -0.019 0.000 1.086 85 L CA 1.483 56.358 54.840 0.058 0.000 0.760 85 L CB -0.346 41.711 42.059 -0.002 0.000 0.910 85 L HN 0.051 nan 8.230 nan 0.000 0.437 86 F N -0.073 119.893 119.950 0.027 0.000 2.234 86 F HA -0.172 4.364 4.527 0.015 0.000 0.299 86 F C 1.705 177.513 175.800 0.013 0.000 1.087 86 F CA 1.198 59.206 58.000 0.012 0.000 1.340 86 F CB -0.181 38.821 39.000 0.003 0.000 1.031 86 F HN 0.142 nan 8.300 nan 0.000 0.500 87 D N -0.387 120.127 120.400 0.189 0.000 2.324 87 D HA 0.029 4.681 4.640 0.021 0.000 0.235 87 D C 0.516 176.857 176.300 0.068 0.000 1.095 87 D CA 0.297 54.365 54.000 0.114 0.000 0.871 87 D CB -0.149 40.707 40.800 0.093 0.000 0.906 87 D HN 0.132 nan 8.370 nan 0.000 0.522 88 S N -0.975 114.754 115.700 0.048 0.000 2.599 88 S HA 0.395 4.878 4.470 0.021 0.000 0.294 88 S C 0.217 174.814 174.600 -0.004 0.000 1.094 88 S CA -0.774 57.435 58.200 0.016 0.000 0.931 88 S CB 2.752 65.956 63.200 0.006 0.000 1.093 88 S HN -0.212 nan 8.310 nan 0.000 0.488 89 D N 0.182 120.572 120.400 -0.016 0.000 2.525 89 D HA 0.181 4.834 4.640 0.021 0.000 0.248 89 D C -0.049 176.225 176.300 -0.044 0.000 1.000 89 D CA 0.424 54.410 54.000 -0.023 0.000 0.923 89 D CB 0.161 40.954 40.800 -0.011 0.000 1.101 89 D HN 0.402 nan 8.370 nan 0.000 0.493 90 L N 1.808 122.993 121.223 -0.064 0.000 2.325 90 L HA 0.411 4.764 4.340 0.021 0.000 0.281 90 L C -1.331 175.484 176.870 -0.092 0.000 1.004 90 L CA -0.909 53.878 54.840 -0.089 0.000 0.823 90 L CB 1.671 43.649 42.059 -0.135 0.000 1.236 90 L HN -0.191 nan 8.230 nan 0.000 0.415 91 L N 6.718 127.888 121.223 -0.088 0.000 2.272 91 L HA 0.658 5.010 4.340 0.021 0.000 0.289 91 L C -1.180 175.604 176.870 -0.143 0.000 1.032 91 L CA -0.134 54.652 54.840 -0.090 0.000 0.810 91 L CB 1.517 43.554 42.059 -0.037 0.000 1.205 91 L HN 0.408 nan 8.230 nan 0.000 0.422 92 V N 7.059 126.865 119.914 -0.179 0.000 2.384 92 V HA 0.471 4.604 4.120 0.021 0.000 0.287 92 V C 0.126 176.063 176.094 -0.261 0.000 1.020 92 V CA -0.364 61.799 62.300 -0.229 0.000 0.850 92 V CB 1.282 32.977 31.823 -0.214 0.000 0.987 92 V HN 0.634 nan 8.190 nan 0.000 0.436 93 I N 4.626 125.056 120.570 -0.233 0.000 2.389 93 I HA 0.461 4.644 4.170 0.021 0.000 0.288 93 I C 0.155 176.170 176.117 -0.170 0.000 0.999 93 I CA -0.187 60.971 61.300 -0.236 0.000 1.129 93 I CB 2.120 40.007 38.000 -0.189 0.000 1.288 93 I HN 0.691 nan 8.210 nan 0.000 0.444 94 S N 3.517 119.135 115.700 -0.136 0.000 2.454 94 S HA 0.764 5.247 4.470 0.021 0.000 0.306 94 S C -0.440 174.121 174.600 -0.065 0.000 1.100 94 S CA -0.603 57.567 58.200 -0.050 0.000 1.087 94 S CB 2.082 65.334 63.200 0.087 0.000 1.019 94 S HN 0.666 nan 8.310 nan 0.000 0.480 95 T N 2.466 116.971 114.554 -0.083 0.000 3.012 95 T HA 0.594 4.957 4.350 0.021 0.000 0.330 95 T C -3.244 171.366 174.700 -0.151 0.000 1.321 95 T CA -1.310 60.714 62.100 -0.127 0.000 1.067 95 T CB 1.514 70.318 68.868 -0.107 0.000 1.235 95 T HN 0.429 nan 8.240 nan 0.000 0.479 96 P HA 0.297 nan 4.420 nan 0.000 0.272 96 P C -0.678 176.485 177.300 -0.228 0.000 1.240 96 P CA -0.550 62.400 63.100 -0.249 0.000 0.791 96 P CB 0.369 31.791 31.700 -0.463 0.000 0.978 97 M N 2.106 121.622 119.600 -0.140 0.000 2.108 97 M HA 0.309 4.801 4.480 0.021 0.000 0.354 97 M C -1.536 174.776 176.300 0.021 0.000 1.229 97 M CA -0.213 55.007 55.300 -0.133 0.000 1.081 97 M CB 0.194 32.646 32.600 -0.247 0.000 1.606 97 M HN 0.195 nan 8.290 nan 0.000 0.467 98 Y N 4.576 124.765 120.300 -0.184 0.000 2.328 98 Y HA 0.330 4.893 4.550 0.022 0.000 0.333 98 Y C 0.164 175.924 175.900 -0.234 0.000 0.958 98 Y CA -1.122 56.861 58.100 -0.194 0.000 1.167 98 Y CB 0.965 39.350 38.460 -0.124 0.000 1.151 98 Y HN 0.843 nan 8.280 nan 0.000 0.470 99 N N 4.368 122.924 118.700 -0.239 0.000 2.714 99 N HA -0.270 4.483 4.740 0.021 0.000 0.252 99 N C -0.180 175.224 175.510 -0.176 0.000 1.014 99 N CA 1.421 54.268 53.050 -0.338 0.000 0.735 99 N CB -1.359 37.066 38.487 -0.103 0.000 0.924 99 N HN 0.807 nan 8.380 nan 0.000 0.540 100 F N -3.649 116.269 119.950 -0.053 0.000 2.794 100 F HA -0.298 4.242 4.527 0.021 0.000 0.335 100 F C 1.103 176.907 175.800 0.006 0.000 0.653 100 F CA 1.165 59.134 58.000 -0.052 0.000 1.266 100 F CB -2.032 37.010 39.000 0.070 0.000 1.666 100 F HN 0.363 nan 8.300 nan 0.000 0.314 101 S N -1.183 114.557 115.700 0.067 0.000 3.359 101 S HA 0.872 5.355 4.470 0.021 0.000 0.323 101 S C -0.430 174.170 174.600 -0.000 0.000 1.143 101 S CA -0.042 58.184 58.200 0.044 0.000 0.989 101 S CB 1.051 64.227 63.200 -0.041 0.000 1.375 101 S HN 0.784 nan 8.310 nan 0.000 0.728 102 V N 0.426 120.328 119.914 -0.020 0.000 2.966 102 V HA 0.763 4.896 4.120 0.021 0.000 0.317 102 V C -2.800 173.255 176.094 -0.064 0.000 1.070 102 V CA -2.320 59.957 62.300 -0.038 0.000 1.008 102 V CB 0.180 32.046 31.823 0.071 0.000 1.070 102 V HN 0.698 nan 8.190 nan 0.000 0.457 103 P HA 0.109 nan 4.420 nan 0.000 0.267 103 P C 1.013 178.310 177.300 -0.005 0.000 1.201 103 P CA 0.605 63.658 63.100 -0.078 0.000 0.775 103 P CB 0.514 32.059 31.700 -0.259 0.000 0.854 104 S N 0.912 116.634 115.700 0.036 0.000 2.399 104 S HA -0.131 4.351 4.470 0.021 0.000 0.231 104 S C 2.163 176.780 174.600 0.028 0.000 1.022 104 S CA 1.219 59.426 58.200 0.012 0.000 0.983 104 S CB -1.579 61.628 63.200 0.011 0.000 0.803 104 S HN 0.594 nan 8.310 nan 0.000 0.480 105 G N 1.915 110.737 108.800 0.035 0.000 2.440 105 G HA2 -0.134 3.838 3.960 0.021 0.000 0.218 105 G HA3 -0.134 3.838 3.960 0.021 0.000 0.218 105 G C 1.351 176.313 174.900 0.103 0.000 1.154 105 G CA 1.026 46.159 45.100 0.054 0.000 0.767 105 G HN 0.478 nan 8.290 nan 0.000 0.552 106 L N 0.581 121.859 121.223 0.091 0.000 2.093 106 L HA 0.164 4.517 4.340 0.021 0.000 0.208 106 L C 2.551 179.604 176.870 0.304 0.000 1.085 106 L CA 2.060 57.008 54.840 0.179 0.000 0.755 106 L CB -0.545 41.583 42.059 0.116 0.000 0.904 106 L HN 0.145 nan 8.230 nan 0.000 0.435 107 K N 0.348 120.864 120.400 0.194 0.000 2.063 107 K HA -0.070 4.262 4.320 0.021 0.000 0.208 107 K C 2.008 178.704 176.600 0.159 0.000 1.048 107 K CA 1.734 58.125 56.287 0.172 0.000 0.928 107 K CB -0.735 31.729 32.500 -0.060 0.000 0.713 107 K HN 0.404 nan 8.250 nan 0.000 0.442 108 A N -0.463 122.425 122.820 0.113 0.000 1.902 108 A HA -0.149 4.183 4.320 0.021 0.000 0.217 108 A C 2.175 179.830 177.584 0.118 0.000 1.181 108 A CA 1.554 53.634 52.037 0.071 0.000 0.623 108 A CB -1.145 17.885 19.000 0.050 0.000 0.818 108 A HN 0.648 nan 8.150 nan 0.000 0.443 109 W N 0.955 122.270 121.300 0.025 0.000 2.355 109 W HA -0.194 4.472 4.660 0.010 0.000 0.309 109 W C 1.766 178.313 176.519 0.048 0.000 1.206 109 W CA 1.861 59.224 57.345 0.029 0.000 1.284 109 W CB -0.203 29.273 29.460 0.027 0.000 1.145 109 W HN 0.249 nan 8.180 nan 0.000 0.502 110 I N 0.887 121.538 120.570 0.135 0.000 2.208 110 I HA -0.306 3.876 4.170 0.021 0.000 0.245 110 I C 1.779 177.840 176.117 -0.094 0.000 1.097 110 I CA 1.997 63.261 61.300 -0.059 0.000 1.363 110 I CB -1.549 36.585 38.000 0.223 0.000 1.051 110 I HN 0.011 nan 8.210 nan 0.000 0.413 111 D N 0.329 120.720 120.400 -0.015 0.000 2.218 111 D HA -0.155 4.498 4.640 0.021 0.000 0.204 111 D C 2.268 178.501 176.300 -0.112 0.000 0.976 111 D CA 0.813 54.783 54.000 -0.050 0.000 0.853 111 D CB -0.082 40.669 40.800 -0.081 0.000 0.939 111 D HN 0.365 nan 8.370 nan 0.000 0.481 112 Q N -0.061 119.641 119.800 -0.163 0.000 2.187 112 Q HA 0.033 4.386 4.340 0.021 0.000 0.199 112 Q C 2.388 178.361 176.000 -0.046 0.000 0.957 112 Q CA 0.470 56.217 55.803 -0.093 0.000 0.857 112 Q CB 0.279 28.956 28.738 -0.101 0.000 0.929 112 Q HN 0.534 nan 8.270 nan 0.000 0.453 113 I N -3.150 117.265 120.570 -0.258 0.000 3.783 113 I HA 0.127 4.310 4.170 0.021 0.000 0.310 113 I C 0.403 176.467 176.117 -0.088 0.000 1.274 113 I CA -0.034 61.111 61.300 -0.258 0.000 1.294 113 I CB 0.417 38.053 38.000 -0.607 0.000 1.051 113 I HN -0.319 nan 8.210 nan 0.000 0.435 114 V N 4.539 124.448 119.914 -0.008 0.000 2.370 114 V HA 0.353 4.486 4.120 0.021 0.000 0.257 114 V C 0.019 176.301 176.094 0.314 0.000 1.064 114 V CA -0.076 62.318 62.300 0.157 0.000 0.975 114 V CB -0.235 31.645 31.823 0.096 0.000 1.067 114 V HN 0.311 nan 8.190 nan 0.000 0.485 115 R N 3.780 124.466 120.500 0.311 0.000 2.502 115 R HA 0.396 4.748 4.340 0.021 0.000 0.300 115 R C -0.807 175.332 176.300 -0.269 0.000 0.984 115 R CA -1.098 55.041 56.100 0.065 0.000 0.882 115 R CB 2.184 32.474 30.300 -0.016 0.000 1.180 115 R HN 0.585 nan 8.270 nan 0.000 0.444 116 L N 2.208 123.073 121.223 -0.597 0.000 2.578 116 L HA 0.114 4.466 4.340 0.021 0.000 0.279 116 L C 1.262 177.796 176.870 -0.560 0.000 1.227 116 L CA 2.067 56.315 54.840 -0.987 0.000 0.900 116 L CB 0.359 42.000 42.059 -0.697 0.000 1.144 116 L HN 0.996 nan 8.230 nan 0.000 0.496 117 G N 2.590 111.088 108.800 -0.503 0.000 2.205 117 G HA2 -0.256 3.717 3.960 0.021 0.000 0.261 117 G HA3 -0.256 3.717 3.960 0.021 0.000 0.261 117 G C 0.502 175.294 174.900 -0.180 0.000 0.980 117 G CA 0.450 45.391 45.100 -0.265 0.000 0.632 117 G HN 0.734 nan 8.290 nan 0.000 0.533 118 V N -0.102 119.711 119.914 -0.167 0.000 3.054 118 V HA 0.195 4.327 4.120 0.021 0.000 0.227 118 V C 2.408 178.590 176.094 0.148 0.000 1.252 118 V CA 2.444 64.736 62.300 -0.014 0.000 1.279 118 V CB 0.240 32.059 31.823 -0.007 0.000 1.118 118 V HN 0.740 nan 8.190 nan 0.000 0.504 119 T N -1.246 113.373 114.554 0.107 0.000 3.001 119 T HA 0.360 4.723 4.350 0.021 0.000 0.251 119 T C -0.009 174.791 174.700 0.167 0.000 1.040 119 T CA 0.058 62.238 62.100 0.134 0.000 0.985 119 T CB -0.008 68.916 68.868 0.094 0.000 1.011 119 T HN 0.428 nan 8.240 nan 0.000 0.509 120 F N -0.827 119.102 119.950 -0.036 0.000 2.686 120 F HA 0.866 5.405 4.527 0.020 0.000 0.311 120 F C -1.933 173.866 175.800 -0.003 0.000 1.128 120 F CA -1.278 56.665 58.000 -0.095 0.000 0.946 120 F CB 1.234 40.087 39.000 -0.246 0.000 1.336 120 F HN -0.217 nan 8.300 nan 0.000 0.457 121 D N 0.367 120.772 120.400 0.009 0.000 2.531 121 D HA 0.708 5.361 4.640 0.021 0.000 0.244 121 D C -1.427 175.010 176.300 0.229 0.000 1.090 121 D CA 0.022 53.999 54.000 -0.039 0.000 0.989 121 D CB 2.195 42.979 40.800 -0.026 0.000 1.433 121 D HN 0.762 nan 8.370 nan 0.000 0.492 122 F N 0.475 120.506 119.950 0.135 0.000 2.520 122 F HA 0.683 5.223 4.527 0.021 0.000 0.322 122 F C 0.017 175.810 175.800 -0.012 0.000 1.103 122 F CA -0.768 57.272 58.000 0.067 0.000 0.926 122 F CB 0.993 40.027 39.000 0.056 0.000 1.154 122 F HN 0.208 nan 8.300 nan 0.000 0.453 131 Y N 0.946 121.312 120.300 0.110 0.000 2.334 131 Y HA 0.778 5.341 4.550 0.021 0.000 0.328 131 Y C 0.751 176.631 175.900 -0.034 0.000 1.130 131 Y CA -0.560 57.600 58.100 0.099 0.000 1.163 131 Y CB 2.142 40.711 38.460 0.180 0.000 1.207 131 Y HN 0.820 nan 8.280 nan 0.000 0.471 132 R N 4.141 124.715 120.500 0.122 0.000 2.575 132 R HA 0.481 4.834 4.340 0.021 0.000 0.293 132 R C -3.196 173.072 176.300 -0.054 0.000 0.983 132 R CA -2.137 53.967 56.100 0.005 0.000 0.887 132 R CB 1.744 32.059 30.300 0.025 0.000 1.184 132 R HN 0.300 nan 8.270 nan 0.000 0.445 133 P HA 0.104 nan 4.420 nan 0.000 0.271 133 P C -0.211 177.068 177.300 -0.035 0.000 1.218 133 P CA -0.129 62.903 63.100 -0.113 0.000 0.780 133 P CB 0.733 32.365 31.700 -0.114 0.000 0.901 134 L N 0.957 122.176 121.223 -0.007 0.000 2.731 134 L HA 0.252 4.604 4.340 0.021 0.000 0.240 134 L C 0.586 177.471 176.870 0.025 0.000 1.120 134 L CA 0.029 54.890 54.840 0.034 0.000 0.913 134 L CB 0.033 42.141 42.059 0.081 0.000 1.213 134 L HN 0.245 nan 8.230 nan 0.000 0.515 135 L N 0.915 122.095 121.223 -0.072 0.000 2.326 135 L HA 0.420 4.773 4.340 0.021 0.000 0.278 135 L C -0.150 176.666 176.870 -0.090 0.000 1.092 135 L CA -0.059 54.683 54.840 -0.164 0.000 0.810 135 L CB 1.194 43.087 42.059 -0.277 0.000 1.153 135 L HN 0.149 nan 8.230 nan 0.000 0.439 136 R N 0.624 121.084 120.500 -0.067 0.000 2.739 136 R HA 0.488 4.840 4.340 0.021 0.000 0.271 136 R C 0.250 176.530 176.300 -0.032 0.000 1.010 136 R CA -0.196 55.881 56.100 -0.039 0.000 0.897 136 R CB 1.919 32.213 30.300 -0.011 0.000 1.236 136 R HN 0.778 nan 8.270 nan 0.000 0.466 137 G N 1.188 109.973 108.800 -0.026 0.000 2.143 137 G HA2 -0.234 3.739 3.960 0.021 0.000 0.249 137 G HA3 -0.234 3.739 3.960 0.021 0.000 0.249 137 G C -0.263 174.621 174.900 -0.027 0.000 0.981 137 G CA 0.123 45.213 45.100 -0.017 0.000 0.665 137 G HN 0.283 nan 8.290 nan 0.000 0.528 138 K N 0.068 120.440 120.400 -0.045 0.000 2.118 138 K HA 0.742 5.075 4.320 0.021 0.000 0.254 138 K C 0.545 177.116 176.600 -0.048 0.000 0.961 138 K CA -0.568 55.687 56.287 -0.053 0.000 0.876 138 K CB 1.669 34.121 32.500 -0.080 0.000 1.077 138 K HN 0.364 nan 8.250 nan 0.000 0.440 139 R N -0.100 120.371 120.500 -0.049 0.000 2.892 139 R HA 0.747 5.100 4.340 0.021 0.000 0.265 139 R C -0.982 175.277 176.300 -0.068 0.000 1.025 139 R CA -0.931 55.139 56.100 -0.051 0.000 0.982 139 R CB 2.165 32.441 30.300 -0.040 0.000 1.185 139 R HN 0.731 nan 8.270 nan 0.000 0.484 140 A N 1.450 124.224 122.820 -0.077 0.000 2.449 140 A HA 0.626 4.959 4.320 0.021 0.000 0.302 140 A C -1.825 175.682 177.584 -0.129 0.000 1.048 140 A CA -0.589 51.388 52.037 -0.100 0.000 0.708 140 A CB 1.588 20.538 19.000 -0.083 0.000 1.274 140 A HN 0.482 nan 8.150 nan 0.000 0.410 141 L N 2.748 123.861 121.223 -0.184 0.000 2.325 141 L HA 0.727 5.079 4.340 0.021 0.000 0.281 141 L C -1.252 175.489 176.870 -0.215 0.000 1.004 141 L CA -0.236 54.461 54.840 -0.238 0.000 0.823 141 L CB 0.923 42.729 42.059 -0.422 0.000 1.236 141 L HN 0.581 nan 8.230 nan 0.000 0.415 142 I N 5.770 126.243 120.570 -0.162 0.000 2.336 142 I HA 0.424 4.607 4.170 0.021 0.000 0.292 142 I C -0.739 175.303 176.117 -0.125 0.000 0.991 142 I CA -0.795 60.426 61.300 -0.132 0.000 1.227 142 I CB 1.770 39.716 38.000 -0.090 0.000 1.366 142 I HN 0.283 nan 8.210 nan 0.000 0.466 143 V N 5.113 124.954 119.914 -0.121 0.000 2.378 143 V HA 0.432 4.565 4.120 0.021 0.000 0.288 143 V C -0.021 176.034 176.094 -0.066 0.000 1.016 143 V CA -0.352 61.892 62.300 -0.093 0.000 0.840 143 V CB 1.584 33.352 31.823 -0.092 0.000 0.994 143 V HN 0.771 nan 8.190 nan 0.000 0.431 144 T N 3.286 117.808 114.554 -0.053 0.000 2.893 144 T HA 0.587 4.950 4.350 0.021 0.000 0.293 144 T C -0.727 173.947 174.700 -0.043 0.000 1.027 144 T CA -0.298 61.771 62.100 -0.052 0.000 0.988 144 T CB 1.790 70.629 68.868 -0.048 0.000 1.043 144 T HN 0.701 nan 8.240 nan 0.000 0.461 145 S N 2.977 118.645 115.700 -0.053 0.000 2.503 145 S HA 0.804 5.287 4.470 0.021 0.000 0.301 145 S C -0.987 173.579 174.600 -0.057 0.000 1.087 145 S CA -0.787 57.387 58.200 -0.044 0.000 1.042 145 S CB 0.586 63.763 63.200 -0.037 0.000 1.043 145 S HN 0.766 nan 8.310 nan 0.000 0.489 146 R N 1.910 122.378 120.500 -0.052 0.000 2.725 146 R HA 0.458 4.810 4.340 0.021 0.000 0.277 146 R C 1.116 177.382 176.300 -0.056 0.000 0.987 146 R CA -0.888 55.169 56.100 -0.071 0.000 0.901 146 R CB 1.090 31.340 30.300 -0.084 0.000 1.207 146 R HN 0.700 nan 8.270 nan 0.000 0.463 147 G N 1.263 110.034 108.800 -0.048 0.000 2.408 147 G HA2 -0.074 3.899 3.960 0.021 0.000 0.217 147 G HA3 -0.074 3.899 3.960 0.021 0.000 0.217 147 G C 0.615 175.496 174.900 -0.030 0.000 1.150 147 G CA 0.808 45.889 45.100 -0.032 0.000 0.776 147 G HN 0.606 nan 8.290 nan 0.000 0.542 148 G N -1.623 107.216 108.800 0.064 0.000 2.606 148 G HA2 0.572 4.545 3.960 0.021 0.000 0.262 148 G HA3 0.572 4.545 3.960 0.021 0.000 0.262 148 G C -0.948 173.943 174.900 -0.015 0.000 1.394 148 G CA -0.704 44.483 45.100 0.145 0.000 1.044 148 G HN 0.265 nan 8.290 nan 0.000 0.553 149 H N -1.853 117.313 119.070 0.160 0.000 2.797 149 H HA 0.461 5.030 4.556 0.022 0.000 0.372 149 H C 0.663 175.891 175.328 -0.167 0.000 1.168 149 H CA 0.223 56.301 56.048 0.050 0.000 1.163 149 H CB 1.922 31.689 29.762 0.008 0.000 1.778 149 H HN 1.120 nan 8.280 nan 0.000 0.551 150 G N 1.267 110.080 108.800 0.022 0.000 2.132 150 G HA2 -0.272 3.701 3.960 0.021 0.000 0.228 150 G HA3 -0.272 3.701 3.960 0.021 0.000 0.228 150 G C 0.100 174.870 174.900 -0.218 0.000 1.000 150 G CA 0.158 45.188 45.100 -0.117 0.000 0.693 150 G HN 0.485 nan 8.290 nan 0.000 0.515 151 F N 1.104 121.095 119.950 0.069 0.000 2.749 151 F HA 0.404 4.944 4.527 0.022 0.000 0.300 151 F C 2.039 177.860 175.800 0.035 0.000 1.103 151 F CA 0.289 58.325 58.000 0.059 0.000 1.342 151 F CB 0.372 39.417 39.000 0.075 0.000 1.098 151 F HN 0.362 nan 8.300 nan 0.000 0.586 152 G N 0.021 108.920 108.800 0.165 0.000 2.543 152 G HA2 0.386 4.358 3.960 0.021 0.000 0.290 152 G HA3 0.386 4.358 3.960 0.021 0.000 0.290 152 G C -2.596 172.341 174.900 0.062 0.000 1.310 152 G CA -1.512 43.650 45.100 0.104 0.000 1.025 152 G HN -0.199 nan 8.290 nan 0.000 0.502 153 P HA 0.181 nan 4.420 nan 0.000 0.260 153 P C 0.813 178.124 177.300 0.020 0.000 1.185 153 P CA 1.572 64.688 63.100 0.027 0.000 0.763 153 P CB 0.744 32.457 31.700 0.022 0.000 0.776 154 G N 2.264 111.071 108.800 0.011 0.000 2.179 154 G HA2 -0.164 3.809 3.960 0.021 0.000 0.260 154 G HA3 -0.164 3.809 3.960 0.021 0.000 0.260 154 G C 0.573 175.472 174.900 -0.003 0.000 0.977 154 G CA -0.227 44.875 45.100 0.004 0.000 0.641 154 G HN 0.878 nan 8.290 nan 0.000 0.533 155 G N -1.066 107.732 108.800 -0.004 0.000 2.476 155 G HA2 0.647 4.620 3.960 0.021 0.000 0.269 155 G HA3 0.647 4.620 3.960 0.021 0.000 0.269 155 G C 0.746 175.614 174.900 -0.053 0.000 1.195 155 G CA 0.946 46.030 45.100 -0.026 0.000 0.843 155 G HN 1.152 nan 8.290 nan 0.000 0.545 156 E N 0.610 120.765 120.200 -0.075 0.000 2.333 156 E HA -0.115 4.248 4.350 0.021 0.000 0.198 156 E C 1.426 177.956 176.600 -0.117 0.000 1.007 156 E CA 1.306 57.657 56.400 -0.081 0.000 0.845 156 E CB -0.259 29.395 29.700 -0.076 0.000 0.766 156 E HN 0.502 nan 8.360 nan 0.000 0.507 157 N N -0.703 117.881 118.700 -0.192 0.000 2.235 157 N HA 0.040 4.793 4.740 0.021 0.000 0.231 157 N C 1.264 176.717 175.510 -0.095 0.000 1.177 157 N CA 0.136 53.036 53.050 -0.251 0.000 0.874 157 N CB 0.729 38.806 38.487 -0.683 0.000 1.097 157 N HN 0.526 nan 8.380 nan 0.000 0.518 158 Q N 0.930 120.708 119.800 -0.037 0.000 2.181 158 Q HA -0.059 4.293 4.340 0.021 0.000 0.205 158 Q C 1.483 177.503 176.000 0.032 0.000 0.980 158 Q CA 1.411 57.236 55.803 0.036 0.000 0.862 158 Q CB 0.126 28.872 28.738 0.014 0.000 0.905 158 Q HN 0.355 nan 8.270 nan 0.000 0.429 159 A N -0.284 122.536 122.820 -0.000 0.000 2.206 159 A HA -0.011 4.322 4.320 0.021 0.000 0.211 159 A C 1.666 179.230 177.584 -0.034 0.000 1.158 159 A CA 0.443 52.464 52.037 -0.028 0.000 0.761 159 A CB -0.171 18.821 19.000 -0.015 0.000 0.801 159 A HN 0.394 nan 8.150 nan 0.000 0.473 160 M N -0.354 119.277 119.600 0.052 0.000 2.541 160 M HA 0.052 4.545 4.480 0.021 0.000 0.252 160 M C 0.531 176.967 176.300 0.227 0.000 1.125 160 M CA 0.017 55.390 55.300 0.122 0.000 1.091 160 M CB -0.073 32.628 32.600 0.168 0.000 1.420 160 M HN 0.258 nan 8.290 nan 0.000 0.486 161 N N 1.251 120.044 118.700 0.154 0.000 2.402 161 N HA -0.010 4.743 4.740 0.021 0.000 0.259 161 N C -0.404 175.027 175.510 -0.131 0.000 1.167 161 N CA 0.551 53.669 53.050 0.113 0.000 0.949 161 N CB 0.233 38.826 38.487 0.176 0.000 1.212 161 N HN 0.271 nan 8.380 nan 0.000 0.493 162 H N 1.806 120.963 119.070 0.145 0.000 2.486 162 H HA 0.272 4.841 4.556 0.021 0.000 0.284 162 H C 0.619 176.046 175.328 0.165 0.000 1.103 162 H CA -0.112 56.020 56.048 0.140 0.000 1.089 162 H CB 0.706 30.516 29.762 0.080 0.000 1.603 162 H HN 0.588 nan 8.280 nan 0.000 0.557 163 A N 1.411 124.352 122.820 0.202 0.000 2.250 163 A HA -0.070 4.262 4.320 0.021 0.000 0.222 163 A C 2.067 179.796 177.584 0.241 0.000 1.768 163 A CA 0.747 52.903 52.037 0.200 0.000 0.660 163 A CB -0.284 18.755 19.000 0.064 0.000 1.318 163 A HN 0.357 nan 8.150 nan 0.000 0.527 164 D N -0.044 120.427 120.400 0.117 0.000 2.144 164 D HA -0.105 4.548 4.640 0.021 0.000 0.200 164 D C -0.928 175.405 176.300 0.055 0.000 0.978 164 D CA 1.557 55.597 54.000 0.066 0.000 0.833 164 D CB -1.931 38.881 40.800 0.021 0.000 0.961 164 D HN 0.244 nan 8.370 nan 0.000 0.470 165 P HA -0.114 nan 4.420 nan 0.000 0.217 165 P C 1.339 178.697 177.300 0.097 0.000 1.150 165 P CA 0.986 64.121 63.100 0.059 0.000 0.832 165 P CB -0.378 31.348 31.700 0.043 0.000 0.787 166 W N 0.301 121.617 121.300 0.028 0.000 2.388 166 W HA -0.097 4.576 4.660 0.020 0.000 0.294 166 W C 1.815 178.347 176.519 0.021 0.000 1.212 166 W CA 1.090 58.458 57.345 0.038 0.000 1.271 166 W CB -1.000 28.501 29.460 0.068 0.000 1.126 166 W HN -0.220 nan 8.180 nan 0.000 0.535 167 L N 0.784 121.820 121.223 -0.311 0.000 2.012 167 L HA -0.255 4.098 4.340 0.021 0.000 0.210 167 L C 2.817 179.443 176.870 -0.405 0.000 1.073 167 L CA 1.878 56.387 54.840 -0.552 0.000 0.748 167 L CB -0.774 41.166 42.059 -0.198 0.000 0.891 167 L HN -0.039 nan 8.230 nan 0.000 0.431 168 R N -0.983 119.387 120.500 -0.216 0.000 2.091 168 R HA -0.159 4.194 4.340 0.021 0.000 0.238 168 R C 2.214 178.414 176.300 -0.166 0.000 1.136 168 R CA 1.945 57.956 56.100 -0.148 0.000 0.959 168 R CB -0.638 29.616 30.300 -0.076 0.000 0.856 168 R HN 0.373 nan 8.270 nan 0.000 0.437 169 T N 0.630 115.062 114.554 -0.203 0.000 2.737 169 T HA -0.098 4.265 4.350 0.021 0.000 0.265 169 T C 1.930 176.505 174.700 -0.209 0.000 1.038 169 T CA 1.374 63.381 62.100 -0.155 0.000 1.144 169 T CB -0.200 68.609 68.868 -0.098 0.000 0.866 169 T HN 0.383 nan 8.240 nan 0.000 0.434 170 A N 1.192 123.747 122.820 -0.443 0.000 1.898 170 A HA 0.068 4.401 4.320 0.021 0.000 0.216 170 A C 2.307 179.766 177.584 -0.208 0.000 1.181 170 A CA 1.078 52.879 52.037 -0.392 0.000 0.620 170 A CB -0.818 17.752 19.000 -0.716 0.000 0.819 170 A HN 0.455 nan 8.150 nan 0.000 0.442 171 L N -0.710 120.374 121.223 -0.232 0.000 2.083 171 L HA -0.117 4.236 4.340 0.021 0.000 0.209 171 L C 2.816 179.640 176.870 -0.077 0.000 1.083 171 L CA 1.068 55.828 54.840 -0.133 0.000 0.752 171 L CB -0.821 41.164 42.059 -0.125 0.000 0.899 171 L HN 0.499 nan 8.230 nan 0.000 0.433 172 G N -0.424 108.337 108.800 -0.065 0.000 2.422 172 G HA2 -0.322 3.651 3.960 0.021 0.000 0.218 172 G HA3 -0.322 3.651 3.960 0.021 0.000 0.218 172 G C 1.486 176.394 174.900 0.014 0.000 1.146 172 G CA 0.388 45.472 45.100 -0.026 0.000 0.769 172 G HN 0.270 nan 8.290 nan 0.000 0.547 173 F N 2.236 122.108 119.950 -0.129 0.000 2.161 173 F HA -0.060 4.478 4.527 0.020 0.000 0.300 173 F C 2.336 178.077 175.800 -0.099 0.000 1.089 173 F CA 1.518 59.437 58.000 -0.135 0.000 1.282 173 F CB -0.013 38.853 39.000 -0.224 0.000 1.010 173 F HN 0.254 nan 8.300 nan 0.000 0.485 174 I N -3.104 117.436 120.570 -0.050 0.000 3.793 174 I HA 0.445 4.628 4.170 0.021 0.000 0.315 174 I C 1.399 177.455 176.117 -0.101 0.000 1.275 174 I CA 0.775 62.022 61.300 -0.089 0.000 1.214 174 I CB -0.259 37.729 38.000 -0.020 0.000 1.018 174 I HN 0.202 nan 8.210 nan 0.000 0.439 175 G N 2.117 110.860 108.800 -0.094 0.000 2.192 175 G HA2 -0.143 3.829 3.960 0.021 0.000 0.193 175 G HA3 -0.143 3.829 3.960 0.021 0.000 0.193 175 G C 0.051 174.908 174.900 -0.073 0.000 0.999 175 G CA -0.212 44.839 45.100 -0.082 0.000 0.659 175 G HN 0.373 nan 8.290 nan 0.000 0.503 176 I N 2.193 122.718 120.570 -0.075 0.000 2.278 176 I HA 0.252 4.434 4.170 0.021 0.000 0.296 176 I C 0.331 176.414 176.117 -0.057 0.000 1.121 176 I CA -0.469 60.790 61.300 -0.068 0.000 1.267 176 I CB 0.715 38.672 38.000 -0.073 0.000 1.447 176 I HN -0.056 nan 8.210 nan 0.000 0.509 177 D N 3.265 123.637 120.400 -0.047 0.000 2.324 177 D HA -0.010 4.642 4.640 0.021 0.000 0.212 177 D C 0.464 176.743 176.300 -0.035 0.000 0.984 177 D CA 0.722 54.700 54.000 -0.037 0.000 0.885 177 D CB 0.374 41.157 40.800 -0.027 0.000 0.996 177 D HN 0.394 nan 8.370 nan 0.000 0.505 178 E N 1.495 121.673 120.200 -0.036 0.000 1.941 178 E HA 0.273 4.636 4.350 0.021 0.000 0.275 178 E C -0.465 176.110 176.600 -0.043 0.000 1.113 178 E CA -0.242 56.139 56.400 -0.032 0.000 0.878 178 E CB 1.292 30.977 29.700 -0.025 0.000 1.070 178 E HN -0.098 nan 8.360 nan 0.000 0.399 179 V N 2.736 122.623 119.914 -0.044 0.000 2.531 179 V HA 0.381 4.514 4.120 0.021 0.000 0.301 179 V C 0.091 176.153 176.094 -0.053 0.000 1.034 179 V CA -0.726 61.540 62.300 -0.057 0.000 0.865 179 V CB 2.295 34.081 31.823 -0.061 0.000 0.995 179 V HN 0.434 nan 8.190 nan 0.000 0.424 180 T N 3.964 118.477 114.554 -0.068 0.000 2.823 180 T HA 0.637 4.999 4.350 0.021 0.000 0.279 180 T C -0.470 174.184 174.700 -0.076 0.000 0.998 180 T CA -0.440 61.622 62.100 -0.063 0.000 0.994 180 T CB 1.787 70.615 68.868 -0.066 0.000 0.960 180 T HN 0.359 nan 8.240 nan 0.000 0.448 181 V N 3.674 123.556 119.914 -0.054 0.000 2.417 181 V HA 0.520 4.653 4.120 0.021 0.000 0.291 181 V C -0.341 175.729 176.094 -0.040 0.000 1.024 181 V CA -0.723 61.547 62.300 -0.050 0.000 0.861 181 V CB 1.734 33.540 31.823 -0.028 0.000 0.985 181 V HN 0.690 nan 8.190 nan 0.000 0.436 182 V N 4.163 124.046 119.914 -0.051 0.000 2.409 182 V HA 0.825 4.957 4.120 0.021 0.000 0.291 182 V C 0.202 176.282 176.094 -0.024 0.000 1.020 182 V CA -0.401 61.879 62.300 -0.033 0.000 0.848 182 V CB 1.689 33.485 31.823 -0.046 0.000 0.990 182 V HN 0.993 nan 8.190 nan 0.000 0.430 183 A N 4.107 126.925 122.820 -0.003 0.000 2.343 183 A HA 0.930 5.263 4.320 0.021 0.000 0.316 183 A C -0.109 177.481 177.584 0.010 0.000 1.104 183 A CA -0.434 51.605 52.037 0.003 0.000 0.768 183 A CB 1.529 20.542 19.000 0.022 0.000 1.213 183 A HN 1.247 nan 8.150 nan 0.000 0.456 184 A N 2.682 125.502 122.820 0.001 0.000 2.260 184 A HA 0.652 4.985 4.320 0.021 0.000 0.314 184 A C -0.058 177.518 177.584 -0.014 0.000 1.257 184 A CA -0.398 51.639 52.037 0.001 0.000 0.871 184 A CB 0.274 19.273 19.000 -0.003 0.000 1.166 184 A HN 0.833 nan 8.150 nan 0.000 0.522 185 E N 0.741 120.928 120.200 -0.022 0.000 2.264 185 E HA 0.591 4.954 4.350 0.021 0.000 0.260 185 E C 0.565 177.035 176.600 -0.217 0.000 0.961 185 E CA -0.453 55.886 56.400 -0.101 0.000 0.834 185 E CB 1.380 31.038 29.700 -0.071 0.000 1.230 185 E HN 1.326 nan 8.360 nan 0.000 0.412 186 G N 1.471 109.988 108.800 -0.472 0.000 2.198 186 G HA2 -0.283 3.690 3.960 0.021 0.000 0.257 186 G HA3 -0.283 3.690 3.960 0.021 0.000 0.257 186 G C 0.710 175.554 174.900 -0.093 0.000 1.042 186 G CA 0.574 45.428 45.100 -0.411 0.000 0.791 186 G HN 0.548 nan 8.290 nan 0.000 0.502 187 E N -0.179 119.975 120.200 -0.077 0.000 2.107 187 E HA -0.046 4.317 4.350 0.021 0.000 0.191 187 E C 2.464 179.061 176.600 -0.006 0.000 0.982 187 E CA 1.708 58.093 56.400 -0.026 0.000 0.809 187 E CB -0.019 29.667 29.700 -0.023 0.000 0.756 187 E HN 0.903 nan 8.360 nan 0.000 0.459 188 E N 0.458 120.654 120.200 -0.007 0.000 2.427 188 E HA -0.011 4.352 4.350 0.021 0.000 0.196 188 E C 1.185 177.804 176.600 0.032 0.000 1.028 188 E CA 0.736 57.142 56.400 0.010 0.000 0.864 188 E CB -0.165 29.541 29.700 0.009 0.000 0.813 188 E HN 0.372 nan 8.360 nan 0.000 0.514 198 C N 2.039 121.357 119.300 0.028 0.000 2.450 198 C HA 0.130 4.603 4.460 0.021 0.000 0.279 198 C C 2.310 177.315 174.990 0.027 0.000 1.335 198 C CA 1.472 60.504 59.018 0.023 0.000 1.749 198 C CB -1.101 26.650 27.740 0.019 0.000 1.963 198 C HN 0.827 nan 8.230 nan 0.000 0.501 199 D N 0.752 121.169 120.400 0.028 0.000 2.097 199 D HA -0.158 4.494 4.640 0.021 0.000 0.197 199 D C 2.178 178.496 176.300 0.030 0.000 0.984 199 D CA 1.439 55.455 54.000 0.028 0.000 0.826 199 D CB -0.315 40.501 40.800 0.026 0.000 0.973 199 D HN 0.590 nan 8.370 nan 0.000 0.460 200 E N -0.374 119.845 120.200 0.031 0.000 2.051 200 E HA -0.201 4.162 4.350 0.021 0.000 0.192 200 E C 2.003 178.623 176.600 0.033 0.000 0.991 200 E CA 1.138 57.557 56.400 0.031 0.000 0.799 200 E CB -0.205 29.514 29.700 0.032 0.000 0.748 200 E HN 0.284 nan 8.360 nan 0.000 0.449 201 A N 1.055 123.894 122.820 0.031 0.000 1.902 201 A HA -0.263 4.069 4.320 0.021 0.000 0.217 201 A C 2.059 179.667 177.584 0.040 0.000 1.181 201 A CA 1.854 53.908 52.037 0.029 0.000 0.623 201 A CB -0.685 18.327 19.000 0.021 0.000 0.818 201 A HN 0.469 nan 8.150 nan 0.000 0.443 202 E N -0.789 119.436 120.200 0.042 0.000 2.023 202 E HA -0.260 4.103 4.350 0.021 0.000 0.196 202 E C 2.203 178.840 176.600 0.061 0.000 1.003 202 E CA 1.527 57.959 56.400 0.053 0.000 0.809 202 E CB -0.157 29.569 29.700 0.043 0.000 0.755 202 E HN 0.508 nan 8.360 nan 0.000 0.449 203 Q N 0.147 119.976 119.800 0.048 0.000 2.152 203 Q HA -0.223 4.130 4.340 0.021 0.000 0.206 203 Q C 2.226 178.260 176.000 0.057 0.000 0.985 203 Q CA 1.730 57.561 55.803 0.048 0.000 0.863 203 Q CB -0.403 28.357 28.738 0.037 0.000 0.904 203 Q HN 0.196 nan 8.270 nan 0.000 0.422 204 R N 0.456 120.989 120.500 0.055 0.000 2.075 204 R HA -0.047 4.306 4.340 0.021 0.000 0.232 204 R C 2.296 178.650 176.300 0.089 0.000 1.126 204 R CA 0.904 57.039 56.100 0.059 0.000 0.963 204 R CB -0.374 29.951 30.300 0.041 0.000 0.858 204 R HN 0.213 nan 8.270 nan 0.000 0.435 205 L N 0.182 121.469 121.223 0.106 0.000 2.046 205 L HA -0.157 4.196 4.340 0.021 0.000 0.208 205 L C 2.336 179.361 176.870 0.259 0.000 1.077 205 L CA 1.189 56.146 54.840 0.195 0.000 0.747 205 L CB -0.463 41.712 42.059 0.193 0.000 0.896 205 L HN 0.240 nan 8.230 nan 0.000 0.432 206 L N -0.445 120.872 121.223 0.156 0.000 2.017 206 L HA -0.216 4.137 4.340 0.021 0.000 0.208 206 L C 2.918 179.851 176.870 0.105 0.000 1.073 206 L CA 1.235 56.142 54.840 0.111 0.000 0.745 206 L CB -0.812 41.286 42.059 0.066 0.000 0.894 206 L HN 0.250 nan 8.230 nan 0.000 0.432 207 A N 0.255 123.134 122.820 0.098 0.000 1.883 207 A HA -0.197 4.136 4.320 0.021 0.000 0.217 207 A C 2.271 179.928 177.584 0.121 0.000 1.186 207 A CA 1.588 53.676 52.037 0.086 0.000 0.624 207 A CB -0.831 18.209 19.000 0.068 0.000 0.822 207 A HN 0.347 nan 8.150 nan 0.000 0.444 208 L N -0.774 120.550 121.223 0.168 0.000 2.042 208 L HA -0.252 4.101 4.340 0.021 0.000 0.210 208 L C 3.084 180.155 176.870 0.335 0.000 1.076 208 L CA 1.190 56.170 54.840 0.234 0.000 0.749 208 L CB -0.506 41.700 42.059 0.245 0.000 0.893 208 L HN 0.462 nan 8.230 nan 0.000 0.432 209 A N 0.301 123.319 122.820 0.330 0.000 1.972 209 A HA -0.189 4.144 4.320 0.021 0.000 0.219 209 A C 2.501 180.157 177.584 0.120 0.000 1.169 209 A CA 1.813 53.955 52.037 0.174 0.000 0.635 209 A CB -0.777 18.163 19.000 -0.100 0.000 0.810 209 A HN 0.427 nan 8.150 nan 0.000 0.446 210 R N 0.204 120.753 120.500 0.082 0.000 2.328 210 R HA 0.240 4.592 4.340 0.021 0.000 0.206 210 R C 1.266 177.597 176.300 0.052 0.000 0.990 210 R CA 1.444 57.555 56.100 0.019 0.000 1.085 210 R CB -1.366 28.937 30.300 0.006 0.000 0.998 210 R HN 1.099 nan 8.270 nan 0.000 0.484 211 S N -4.197 111.583 115.700 0.133 0.000 2.760 211 S HA 0.538 5.021 4.470 0.021 0.000 0.263 211 S C 0.781 175.494 174.600 0.189 0.000 1.007 211 S CA 0.246 58.527 58.200 0.134 0.000 1.358 211 S CB -0.138 63.121 63.200 0.099 0.000 1.228 211 S HN 0.785 nan 8.310 nan 0.000 0.684 212 A N 0.000 122.991 122.820 0.284 0.000 2.254 212 A HA 0.000 4.333 4.320 0.021 0.000 0.244 212 A CA 0.000 52.222 52.037 0.308 0.000 0.836 212 A CB 0.000 19.264 19.000 0.440 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486