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 2efp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNAHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSTQVVVKI IKESPNIVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 D N -0.267 120.131 120.400 -0.004 0.000 2.592 2 D HA 0.384 5.025 4.640 0.003 0.000 0.259 2 D C 0.709 177.004 176.300 -0.009 0.000 1.144 2 D CA -0.088 53.910 54.000 -0.004 0.000 1.080 2 D CB 0.618 41.421 40.800 0.004 0.000 1.225 2 D HN 0.847 nan 8.370 nan 0.000 0.619 3 E N -0.195 119.999 120.200 -0.009 0.000 2.171 3 E HA -0.229 4.123 4.350 0.003 0.000 0.197 3 E C 1.770 178.364 176.600 -0.010 0.000 0.997 3 E CA 1.090 57.482 56.400 -0.013 0.000 0.810 3 E CB -0.445 29.248 29.700 -0.011 0.000 0.738 3 E HN 0.520 nan 8.360 nan 0.000 0.467 4 I N 1.833 122.400 120.570 -0.004 0.000 2.252 4 I HA -0.219 3.953 4.170 0.003 0.000 0.245 4 I C 1.834 177.949 176.117 -0.002 0.000 1.102 4 I CA 1.266 62.565 61.300 -0.001 0.000 1.385 4 I CB -0.333 37.671 38.000 0.008 0.000 1.064 4 I HN 0.119 nan 8.210 nan 0.000 0.414 5 D N 0.973 121.371 120.400 -0.004 0.000 2.117 5 D HA -0.153 4.488 4.640 0.003 0.000 0.197 5 D C 2.379 178.672 176.300 -0.012 0.000 0.987 5 D CA 1.229 55.224 54.000 -0.009 0.000 0.829 5 D CB -0.242 40.548 40.800 -0.016 0.000 0.961 5 D HN 0.315 nan 8.370 nan 0.000 0.460 6 L N 0.726 121.939 121.223 -0.017 0.000 2.013 6 L HA -0.189 4.153 4.340 0.003 0.000 0.212 6 L C 2.709 179.573 176.870 -0.011 0.000 1.073 6 L CA 1.248 56.074 54.840 -0.023 0.000 0.753 6 L CB -0.374 41.665 42.059 -0.034 0.000 0.890 6 L HN -0.019 nan 8.230 nan 0.000 0.432 7 R N 0.018 120.513 120.500 -0.008 0.000 2.096 7 R HA -0.117 4.225 4.340 0.003 0.000 0.235 7 R C 2.244 178.548 176.300 0.007 0.000 1.127 7 R CA 1.318 57.416 56.100 -0.003 0.000 0.968 7 R CB -0.407 29.886 30.300 -0.010 0.000 0.861 7 R HN 0.396 nan 8.270 nan 0.000 0.440 8 I N 1.047 121.621 120.570 0.008 0.000 2.142 8 I HA -0.298 3.874 4.170 0.003 0.000 0.240 8 I C 2.381 178.522 176.117 0.041 0.000 1.078 8 I CA 1.388 62.700 61.300 0.021 0.000 1.343 8 I CB -0.389 37.621 38.000 0.017 0.000 1.046 8 I HN 0.124 nan 8.210 nan 0.000 0.405 9 L N 0.641 121.879 121.223 0.025 0.000 2.079 9 L HA -0.236 4.106 4.340 0.003 0.000 0.210 9 L C 2.603 179.506 176.870 0.055 0.000 1.081 9 L CA 1.437 56.291 54.840 0.024 0.000 0.752 9 L CB -0.586 41.467 42.059 -0.009 0.000 0.896 9 L HN 0.232 nan 8.230 nan 0.000 0.433 10 K N 0.471 120.908 120.400 0.062 0.000 2.211 10 K HA -0.159 4.163 4.320 0.003 0.000 0.204 10 K C 1.924 178.649 176.600 0.208 0.000 1.047 10 K CA 1.127 57.486 56.287 0.120 0.000 0.935 10 K CB 0.038 32.587 32.500 0.081 0.000 0.728 10 K HN 0.283 nan 8.250 nan 0.000 0.452 11 I N 0.189 120.849 120.570 0.151 0.000 2.429 11 I HA -0.196 3.976 4.170 0.003 0.000 0.247 11 I C 1.862 178.136 176.117 0.262 0.000 1.099 11 I CA 0.582 61.999 61.300 0.196 0.000 1.422 11 I CB -0.040 38.022 38.000 0.102 0.000 1.112 11 I HN 0.082 nan 8.210 nan 0.000 0.430 12 L N 0.931 122.267 121.223 0.190 0.000 2.191 12 L HA -0.218 4.124 4.340 0.003 0.000 0.212 12 L C 2.663 179.605 176.870 0.120 0.000 1.103 12 L CA 1.237 56.184 54.840 0.178 0.000 0.769 12 L CB -0.658 41.495 42.059 0.157 0.000 0.908 12 L HN 0.452 nan 8.230 nan 0.000 0.438 13 Q N -1.156 118.695 119.800 0.085 0.000 2.297 13 Q HA -0.191 4.151 4.340 0.003 0.000 0.204 13 Q C 1.681 177.629 176.000 -0.087 0.000 0.962 13 Q CA 1.502 57.286 55.803 -0.032 0.000 0.879 13 Q CB -0.237 28.458 28.738 -0.072 0.000 0.947 13 Q HN 0.464 nan 8.270 nan 0.000 0.462 14 Y N 0.253 120.573 120.300 0.034 0.000 2.353 14 Y HA 0.220 4.771 4.550 0.003 0.000 0.294 14 Y C 0.694 176.605 175.900 0.017 0.000 1.135 14 Y CA 0.273 58.389 58.100 0.026 0.000 1.176 14 Y CB 0.838 39.335 38.460 0.061 0.000 1.124 14 Y HN 0.120 nan 8.280 nan 0.000 0.537 15 N N -0.372 118.458 118.700 0.217 0.000 2.558 15 N HA 0.287 5.028 4.740 0.003 0.000 0.285 15 N C -0.467 175.076 175.510 0.054 0.000 1.112 15 N CA 0.230 53.292 53.050 0.020 0.000 0.857 15 N CB 1.734 40.057 38.487 -0.273 0.000 1.376 15 N HN 0.145 nan 8.380 nan 0.000 0.526 16 A N 2.868 125.721 122.820 0.055 0.000 2.251 16 A HA 0.120 4.442 4.320 0.003 0.000 0.209 16 A C 0.986 178.567 177.584 -0.005 0.000 1.187 16 A CA 0.554 52.652 52.037 0.102 0.000 0.823 16 A CB 0.114 19.247 19.000 0.223 0.000 0.846 16 A HN 0.369 nan 8.150 nan 0.000 0.486 17 K N 0.134 120.484 120.400 -0.084 0.000 2.570 17 K HA 0.223 4.545 4.320 0.003 0.000 0.210 17 K C -1.142 175.400 176.600 -0.096 0.000 1.048 17 K CA -0.169 56.057 56.287 -0.100 0.000 1.167 17 K CB -0.366 32.069 32.500 -0.108 0.000 0.892 17 K HN 0.461 nan 8.250 nan 0.000 0.480 18 Y N 0.997 121.300 120.300 0.005 0.000 2.301 18 Y HA 0.053 4.604 4.550 0.003 0.000 0.325 18 Y C 1.316 177.211 175.900 -0.009 0.000 1.203 18 Y CA -0.830 57.273 58.100 0.004 0.000 1.255 18 Y CB 0.832 39.300 38.460 0.014 0.000 1.232 18 Y HN -0.002 nan 8.280 nan 0.000 0.501 19 S N 2.457 118.274 115.700 0.195 0.000 2.603 19 S HA 0.154 4.626 4.470 0.003 0.000 0.268 19 S C 0.950 175.591 174.600 0.068 0.000 1.317 19 S CA -0.825 57.429 58.200 0.090 0.000 1.012 19 S CB 0.665 63.904 63.200 0.065 0.000 0.926 19 S HN 0.579 nan 8.310 nan 0.000 0.539 20 L N 1.139 122.384 121.223 0.037 0.000 2.131 20 L HA -0.107 4.235 4.340 0.003 0.000 0.210 20 L C 1.899 178.776 176.870 0.012 0.000 1.092 20 L CA 1.746 56.601 54.840 0.024 0.000 0.759 20 L CB -2.066 40.004 42.059 0.018 0.000 0.903 20 L HN 0.724 nan 8.230 nan 0.000 0.435 21 D N 0.024 120.432 120.400 0.013 0.000 2.078 21 D HA -0.183 4.459 4.640 0.003 0.000 0.193 21 D C 2.133 178.423 176.300 -0.017 0.000 0.990 21 D CA 1.267 55.268 54.000 0.001 0.000 0.827 21 D CB -0.015 40.789 40.800 0.007 0.000 0.975 21 D HN 0.374 nan 8.370 nan 0.000 0.451 22 E N 0.039 120.229 120.200 -0.015 0.000 2.097 22 E HA -0.176 4.176 4.350 0.003 0.000 0.196 22 E C 2.228 178.743 176.600 -0.142 0.000 1.000 22 E CA 0.766 57.124 56.400 -0.070 0.000 0.804 22 E CB -0.106 29.566 29.700 -0.046 0.000 0.740 22 E HN 0.378 nan 8.360 nan 0.000 0.454 23 I N 0.859 121.359 120.570 -0.115 0.000 2.233 23 I HA -0.198 3.974 4.170 0.003 0.000 0.243 23 I C 2.605 178.680 176.117 -0.070 0.000 1.093 23 I CA 0.759 61.986 61.300 -0.121 0.000 1.380 23 I CB -0.368 37.601 38.000 -0.051 0.000 1.067 23 I HN 0.063 nan 8.210 nan 0.000 0.413 24 A N 1.076 123.874 122.820 -0.037 0.000 1.908 24 A HA -0.270 4.051 4.320 0.003 0.000 0.218 24 A C 2.443 180.008 177.584 -0.031 0.000 1.181 24 A CA 2.052 54.075 52.037 -0.022 0.000 0.627 24 A CB -0.715 18.280 19.000 -0.008 0.000 0.818 24 A HN 0.381 nan 8.150 nan 0.000 0.445 25 R N -0.530 119.946 120.500 -0.040 0.000 2.115 25 R HA -0.107 4.235 4.340 0.003 0.000 0.230 25 R C 2.127 178.395 176.300 -0.052 0.000 1.111 25 R CA 1.557 57.633 56.100 -0.040 0.000 0.976 25 R CB -0.216 30.060 30.300 -0.039 0.000 0.870 25 R HN 0.699 nan 8.270 nan 0.000 0.445 26 E N 0.607 120.761 120.200 -0.077 0.000 2.028 26 E HA -0.142 4.210 4.350 0.003 0.000 0.190 26 E C 1.915 178.477 176.600 -0.062 0.000 0.984 26 E CA 1.479 57.827 56.400 -0.086 0.000 0.800 26 E CB -0.052 29.566 29.700 -0.138 0.000 0.758 26 E HN 0.554 nan 8.360 nan 0.000 0.448 27 I N -2.120 118.417 120.570 -0.055 0.000 3.291 27 I HA 0.098 4.270 4.170 0.003 0.000 0.279 27 I C 0.087 176.189 176.117 -0.025 0.000 1.294 27 I CA 0.117 61.395 61.300 -0.036 0.000 1.428 27 I CB 0.108 38.092 38.000 -0.028 0.000 1.070 27 I HN -0.024 nan 8.210 nan 0.000 0.478 28 R N 1.494 121.979 120.500 -0.025 0.000 3.418 28 R HA -0.084 4.257 4.340 0.003 0.000 0.274 28 R C -0.626 175.668 176.300 -0.010 0.000 1.108 28 R CA 1.089 57.178 56.100 -0.018 0.000 0.741 28 R CB -2.387 27.903 30.300 -0.016 0.000 1.223 28 R HN 0.907 nan 8.270 nan 0.000 0.434 29 I N -3.906 116.660 120.570 -0.007 0.000 2.969 29 I HA 0.816 4.988 4.170 0.003 0.000 0.307 29 I C -2.178 173.942 176.117 0.004 0.000 1.149 29 I CA -2.800 58.501 61.300 0.002 0.000 1.008 29 I CB 2.723 40.729 38.000 0.009 0.000 1.232 29 I HN -0.204 nan 8.210 nan 0.000 0.435 30 P HA 0.030 nan 4.420 nan 0.000 0.268 30 P C 0.019 177.330 177.300 0.017 0.000 1.205 30 P CA -0.169 62.936 63.100 0.009 0.000 0.771 30 P CB 1.292 32.996 31.700 0.008 0.000 0.858 31 K N 2.407 122.816 120.400 0.014 0.000 2.160 31 K HA -0.158 4.163 4.320 0.003 0.000 0.206 31 K C 1.788 178.408 176.600 0.033 0.000 1.047 31 K CA 2.225 58.524 56.287 0.020 0.000 0.930 31 K CB -0.249 32.259 32.500 0.014 0.000 0.720 31 K HN 0.581 nan 8.250 nan 0.000 0.450 32 S N -0.715 115.005 115.700 0.033 0.000 2.406 32 S HA -0.075 4.396 4.470 0.003 0.000 0.228 32 S C 1.893 176.542 174.600 0.081 0.000 1.020 32 S CA 1.480 59.708 58.200 0.047 0.000 0.965 32 S CB -0.347 62.869 63.200 0.026 0.000 0.798 32 S HN 0.254 nan 8.310 nan 0.000 0.488 33 T N 2.730 117.326 114.554 0.070 0.000 2.857 33 T HA 0.099 4.451 4.350 0.003 0.000 0.266 33 T C 1.654 176.436 174.700 0.137 0.000 1.048 33 T CA 1.183 63.347 62.100 0.108 0.000 1.139 33 T CB -0.508 68.399 68.868 0.065 0.000 0.874 33 T HN 0.331 nan 8.240 nan 0.000 0.455 34 L N 1.255 122.527 121.223 0.081 0.000 1.994 34 L HA 0.011 4.353 4.340 0.003 0.000 0.208 34 L C 2.581 179.487 176.870 0.061 0.000 1.071 34 L CA 1.974 56.849 54.840 0.059 0.000 0.745 34 L CB -1.174 40.906 42.059 0.035 0.000 0.892 34 L HN 0.172 nan 8.230 nan 0.000 0.431 35 S N -1.775 113.966 115.700 0.068 0.000 2.374 35 S HA -0.307 4.165 4.470 0.003 0.000 0.227 35 S C 2.096 176.740 174.600 0.073 0.000 1.037 35 S CA 1.646 59.883 58.200 0.061 0.000 1.024 35 S CB -0.725 62.512 63.200 0.062 0.000 0.861 35 S HN 0.666 nan 8.310 nan 0.000 0.456 36 Y N 1.844 122.152 120.300 0.013 0.000 2.133 36 Y HA -0.015 4.537 4.550 0.003 0.000 0.287 36 Y C 2.363 178.272 175.900 0.016 0.000 1.134 36 Y CA 1.905 60.012 58.100 0.013 0.000 1.133 36 Y CB -0.570 37.896 38.460 0.009 0.000 0.987 36 Y HN 0.169 nan 8.280 nan 0.000 0.502 37 R N 0.075 120.490 120.500 -0.141 0.000 2.091 37 R HA -0.163 4.179 4.340 0.003 0.000 0.238 37 R C 2.330 178.528 176.300 -0.170 0.000 1.136 37 R CA 2.068 58.051 56.100 -0.194 0.000 0.959 37 R CB -0.455 29.838 30.300 -0.011 0.000 0.856 37 R HN 0.431 nan 8.270 nan 0.000 0.437 38 I N 0.794 121.315 120.570 -0.083 0.000 2.202 38 I HA -0.285 3.886 4.170 0.003 0.000 0.242 38 I C 2.046 178.129 176.117 -0.057 0.000 1.091 38 I CA 1.413 62.694 61.300 -0.032 0.000 1.368 38 I CB -0.213 37.803 38.000 0.026 0.000 1.058 38 I HN 0.140 nan 8.210 nan 0.000 0.410 39 K N 0.754 121.098 120.400 -0.093 0.000 2.097 39 K HA -0.246 4.076 4.320 0.003 0.000 0.206 39 K C 2.099 178.608 176.600 -0.151 0.000 1.049 39 K CA 1.389 57.624 56.287 -0.086 0.000 0.933 39 K CB -0.180 32.278 32.500 -0.070 0.000 0.717 39 K HN 0.091 nan 8.250 nan 0.000 0.442 40 K N 1.901 122.118 120.400 -0.305 0.000 2.002 40 K HA -0.122 4.200 4.320 0.003 0.000 0.209 40 K C 1.857 178.362 176.600 -0.158 0.000 1.048 40 K CA 1.336 57.437 56.287 -0.311 0.000 0.930 40 K CB -0.420 31.770 32.500 -0.518 0.000 0.714 40 K HN 0.041 nan 8.250 nan 0.000 0.438 41 L N 0.640 121.785 121.223 -0.129 0.000 2.079 41 L HA -0.195 4.147 4.340 0.003 0.000 0.210 41 L C 2.349 179.179 176.870 -0.067 0.000 1.081 41 L CA 1.721 56.513 54.840 -0.081 0.000 0.752 41 L CB -0.450 41.571 42.059 -0.064 0.000 0.896 41 L HN 0.359 nan 8.230 nan 0.000 0.433 42 E N -0.388 119.779 120.200 -0.055 0.000 2.072 42 E HA -0.163 4.188 4.350 0.003 0.000 0.190 42 E C 2.170 178.749 176.600 -0.035 0.000 0.982 42 E CA 0.608 56.985 56.400 -0.039 0.000 0.803 42 E CB 0.035 29.739 29.700 0.008 0.000 0.755 42 E HN 0.275 nan 8.360 nan 0.000 0.453 43 K N 1.131 121.508 120.400 -0.039 0.000 2.032 43 K HA -0.153 4.169 4.320 0.003 0.000 0.209 43 K C 1.433 178.017 176.600 -0.026 0.000 1.048 43 K CA 1.244 57.515 56.287 -0.028 0.000 0.927 43 K CB -0.403 32.076 32.500 -0.035 0.000 0.712 43 K HN 0.109 nan 8.250 nan 0.000 0.441 44 D N -0.476 119.902 120.400 -0.037 0.000 2.378 44 D HA 0.038 4.680 4.640 0.003 0.000 0.227 44 D C 0.874 177.158 176.300 -0.028 0.000 1.012 44 D CA 0.802 54.784 54.000 -0.029 0.000 0.905 44 D CB -0.096 40.683 40.800 -0.034 0.000 0.895 44 D HN 0.418 nan 8.370 nan 0.000 0.532 45 G N 0.088 108.869 108.800 -0.033 0.000 2.160 45 G HA2 -0.329 3.633 3.960 0.003 0.000 0.251 45 G HA3 -0.329 3.633 3.960 0.003 0.000 0.251 45 G C 1.186 176.059 174.900 -0.046 0.000 1.008 45 G CA 0.512 45.591 45.100 -0.035 0.000 0.724 45 G HN 0.341 nan 8.290 nan 0.000 0.514 46 V N -0.087 119.794 119.914 -0.056 0.000 2.407 46 V HA 0.165 4.286 4.120 0.003 0.000 0.245 46 V C 1.696 177.734 176.094 -0.094 0.000 1.041 46 V CA 1.663 63.926 62.300 -0.061 0.000 1.040 46 V CB -0.059 31.730 31.823 -0.057 0.000 0.671 46 V HN 0.487 nan 8.190 nan 0.000 0.455 47 I N 1.020 121.518 120.570 -0.121 0.000 2.307 47 I HA 0.213 4.385 4.170 0.003 0.000 0.289 47 I C 0.992 176.981 176.117 -0.213 0.000 1.021 47 I CA -0.119 61.053 61.300 -0.213 0.000 1.224 47 I CB 1.198 39.055 38.000 -0.239 0.000 1.376 47 I HN 0.099 nan 8.210 nan 0.000 0.470 48 K N 4.499 124.765 120.400 -0.223 0.000 2.400 48 K HA 0.300 4.622 4.320 0.003 0.000 0.194 48 K C 0.727 177.208 176.600 -0.200 0.000 1.033 48 K CA 0.033 56.229 56.287 -0.152 0.000 1.021 48 K CB 0.725 33.179 32.500 -0.076 0.000 0.808 48 K HN 0.875 nan 8.250 nan 0.000 0.505 49 G N 0.137 108.669 108.800 -0.447 0.000 2.320 49 G HA2 0.262 4.223 3.960 0.003 0.000 0.297 49 G HA3 0.262 4.223 3.960 0.003 0.000 0.297 49 G C -2.142 172.195 174.900 -0.939 0.000 1.344 49 G CA -0.975 43.834 45.100 -0.485 0.000 0.851 49 G HN 0.006 nan 8.290 nan 0.000 0.567 50 Y N -0.349 119.735 120.300 -0.359 0.000 2.391 50 Y HA 0.730 5.282 4.550 0.003 0.000 0.341 50 Y C -0.240 175.592 175.900 -0.113 0.000 0.965 50 Y CA -0.707 57.210 58.100 -0.304 0.000 1.067 50 Y CB 2.048 40.447 38.460 -0.101 0.000 1.199 50 Y HN 0.578 nan 8.280 nan 0.000 0.450 51 Y N 0.461 120.838 120.300 0.128 0.000 2.570 51 Y HA 0.788 5.340 4.550 0.003 0.000 0.345 51 Y C -0.146 175.804 175.900 0.084 0.000 1.014 51 Y CA -1.947 56.202 58.100 0.081 0.000 1.063 51 Y CB 1.869 40.354 38.460 0.041 0.000 1.272 51 Y HN 0.641 nan 8.280 nan 0.000 0.477 52 A N 1.256 124.221 122.820 0.241 0.000 2.328 52 A HA 0.306 4.628 4.320 0.003 0.000 0.284 52 A C -1.599 176.085 177.584 0.166 0.000 1.160 52 A CA -0.358 51.768 52.037 0.149 0.000 0.818 52 A CB -0.035 19.010 19.000 0.074 0.000 1.087 52 A HN 0.634 nan 8.150 nan 0.000 0.504 53 Y N 4.216 124.535 120.300 0.032 0.000 2.504 53 Y HA 0.513 5.064 4.550 0.002 0.000 0.351 53 Y C -0.499 175.390 175.900 -0.019 0.000 0.988 53 Y CA -1.123 56.977 58.100 -0.001 0.000 1.239 53 Y CB -0.026 38.428 38.460 -0.010 0.000 1.128 53 Y HN 0.490 nan 8.280 nan 0.000 0.525 54 I N 6.027 126.395 120.570 -0.337 0.000 2.353 54 I HA 0.134 4.305 4.170 0.003 0.000 0.293 54 I C -0.031 175.759 176.117 -0.545 0.000 0.992 54 I CA -0.886 60.180 61.300 -0.390 0.000 1.268 54 I CB 1.032 38.921 38.000 -0.184 0.000 1.387 54 I HN 0.593 nan 8.210 nan 0.000 0.478 55 N N 8.438 126.838 118.700 -0.501 0.000 2.438 55 N HA 0.095 4.837 4.740 0.003 0.000 0.267 55 N C -1.860 173.534 175.510 -0.194 0.000 1.222 55 N CA -1.209 51.624 53.050 -0.363 0.000 0.930 55 N CB 0.965 39.305 38.487 -0.245 0.000 1.083 55 N HN 0.260 nan 8.380 nan 0.000 0.476 56 P HA -0.103 nan 4.420 nan 0.000 0.218 56 P C 0.674 177.943 177.300 -0.051 0.000 1.149 56 P CA 1.140 64.191 63.100 -0.082 0.000 0.817 56 P CB 0.135 31.799 31.700 -0.059 0.000 0.785 57 A N -0.466 122.326 122.820 -0.047 0.000 1.902 57 A HA -0.190 4.131 4.320 0.003 0.000 0.217 57 A C 2.311 179.878 177.584 -0.029 0.000 1.181 57 A CA 2.132 54.153 52.037 -0.026 0.000 0.623 57 A CB -1.600 17.387 19.000 -0.022 0.000 0.818 57 A HN 0.125 nan 8.150 nan 0.000 0.443 58 S N -0.415 115.255 115.700 -0.050 0.000 2.440 58 S HA -0.083 4.389 4.470 0.003 0.000 0.240 58 S C 1.260 175.839 174.600 -0.034 0.000 1.014 58 S CA 1.336 59.508 58.200 -0.047 0.000 0.980 58 S CB -0.324 62.834 63.200 -0.070 0.000 0.775 58 S HN 0.504 nan 8.310 nan 0.000 0.499 59 L N 0.605 121.808 121.223 -0.033 0.000 2.700 59 L HA 0.306 4.648 4.340 0.003 0.000 0.234 59 L C 0.047 176.919 176.870 0.004 0.000 1.156 59 L CA -0.154 54.676 54.840 -0.018 0.000 0.946 59 L CB -0.566 41.477 42.059 -0.026 0.000 1.216 59 L HN 0.218 nan 8.230 nan 0.000 0.493 60 N N 0.012 118.716 118.700 0.007 0.000 2.747 60 N HA -0.197 4.545 4.740 0.003 0.000 0.249 60 N C -0.231 175.307 175.510 0.047 0.000 1.107 60 N CA 0.133 53.199 53.050 0.026 0.000 0.707 60 N CB -1.210 37.296 38.487 0.032 0.000 1.054 60 N HN 0.266 nan 8.380 nan 0.000 0.555 61 L N 0.278 121.521 121.223 0.034 0.000 2.395 61 L HA 0.119 4.461 4.340 0.003 0.000 0.268 61 L C 1.096 178.002 176.870 0.059 0.000 1.223 61 L CA 0.013 54.882 54.840 0.049 0.000 1.093 61 L CB 0.341 42.406 42.059 0.011 0.000 1.349 61 L HN 0.124 nan 8.230 nan 0.000 0.427 62 D N 0.546 121.006 120.400 0.099 0.000 2.327 62 D HA -0.089 4.552 4.640 0.003 0.000 0.205 62 D C 0.088 176.456 176.300 0.113 0.000 0.989 62 D CA 0.544 54.600 54.000 0.094 0.000 0.873 62 D CB 0.338 41.201 40.800 0.105 0.000 0.955 62 D HN 0.257 nan 8.370 nan 0.000 0.515 63 Y N 1.580 121.898 120.300 0.031 0.000 2.676 63 Y HA 0.266 4.818 4.550 0.003 0.000 0.338 63 Y C -0.445 175.446 175.900 -0.014 0.000 1.057 63 Y CA -0.812 57.290 58.100 0.003 0.000 1.314 63 Y CB 0.053 38.544 38.460 0.052 0.000 1.164 63 Y HN -0.145 nan 8.280 nan 0.000 0.509 64 I N 6.633 127.109 120.570 -0.156 0.000 2.331 64 I HA 0.353 4.524 4.170 0.003 0.000 0.292 64 I C -0.167 175.827 176.117 -0.205 0.000 0.998 64 I CA -0.834 60.403 61.300 -0.104 0.000 1.267 64 I CB 0.702 38.672 38.000 -0.050 0.000 1.386 64 I HN 0.234 nan 8.210 nan 0.000 0.476 65 V N 4.928 124.748 119.914 -0.157 0.000 2.962 65 V HA 0.676 4.797 4.120 0.003 0.000 0.313 65 V C -0.562 175.447 176.094 -0.140 0.000 1.099 65 V CA -0.764 61.415 62.300 -0.202 0.000 0.971 65 V CB 2.831 34.485 31.823 -0.282 0.000 1.028 65 V HN 0.491 nan 8.190 nan 0.000 0.430 66 I N 2.383 122.891 120.570 -0.103 0.000 2.448 66 I HA 0.438 4.610 4.170 0.003 0.000 0.281 66 I C -0.325 175.788 176.117 -0.006 0.000 1.027 66 I CA -0.099 61.166 61.300 -0.058 0.000 1.111 66 I CB 1.900 39.879 38.000 -0.035 0.000 1.236 66 I HN 0.722 nan 8.210 nan 0.000 0.452 67 T N 3.856 118.430 114.554 0.034 0.000 2.771 67 T HA 0.326 4.678 4.350 0.003 0.000 0.281 67 T C 0.089 174.891 174.700 0.170 0.000 0.982 67 T CA -0.434 61.749 62.100 0.138 0.000 0.978 67 T CB 1.468 70.502 68.868 0.277 0.000 0.930 67 T HN 0.387 nan 8.240 nan 0.000 0.447 68 S N 2.372 118.164 115.700 0.155 0.000 2.499 68 S HA 0.550 5.022 4.470 0.003 0.000 0.279 68 S C -0.123 174.589 174.600 0.186 0.000 1.219 68 S CA -0.730 57.565 58.200 0.159 0.000 1.062 68 S CB 0.815 64.081 63.200 0.111 0.000 0.978 68 S HN 0.494 nan 8.310 nan 0.000 0.489 69 V N 4.272 124.325 119.914 0.231 0.000 2.540 69 V HA 0.429 4.551 4.120 0.003 0.000 0.302 69 V C -0.291 175.951 176.094 0.246 0.000 1.035 69 V CA -0.872 61.563 62.300 0.225 0.000 0.873 69 V CB 1.761 33.722 31.823 0.231 0.000 0.992 69 V HN 0.727 nan 8.190 nan 0.000 0.428 70 K N 3.138 123.648 120.400 0.184 0.000 2.235 70 K HA 0.796 5.118 4.320 0.003 0.000 0.266 70 K C -0.241 176.457 176.600 0.164 0.000 0.980 70 K CA -0.324 56.077 56.287 0.191 0.000 0.849 70 K CB 2.188 34.776 32.500 0.147 0.000 1.098 70 K HN 0.818 nan 8.250 nan 0.000 0.445 71 A N 3.123 126.041 122.820 0.162 0.000 2.293 71 A HA 0.316 4.638 4.320 0.003 0.000 0.302 71 A C -0.489 177.162 177.584 0.111 0.000 1.119 71 A CA -0.682 51.369 52.037 0.023 0.000 0.823 71 A CB 0.437 19.275 19.000 -0.270 0.000 1.097 71 A HN 0.665 nan 8.150 nan 0.000 0.491 72 K N 1.291 121.731 120.400 0.066 0.000 2.339 72 K HA 0.230 4.551 4.320 0.003 0.000 0.286 72 K C -1.227 175.497 176.600 0.208 0.000 1.050 72 K CA 0.132 56.508 56.287 0.147 0.000 0.956 72 K CB 0.349 32.893 32.500 0.073 0.000 0.990 72 K HN 0.595 nan 8.250 nan 0.000 0.475 73 Y N 1.202 121.551 120.300 0.082 0.000 2.480 73 Y HA 0.277 4.830 4.550 0.006 0.000 0.338 73 Y C 1.262 177.229 175.900 0.110 0.000 1.220 73 Y CA 0.924 59.119 58.100 0.159 0.000 1.430 73 Y CB 0.962 39.512 38.460 0.150 0.000 1.311 73 Y HN 0.874 nan 8.280 nan 0.000 0.575 74 G N 1.677 110.590 108.800 0.188 0.000 2.423 74 G HA2 0.044 4.006 3.960 0.003 0.000 0.684 74 G HA3 0.044 4.006 3.960 0.003 0.000 0.684 74 G C -0.350 174.591 174.900 0.068 0.000 1.309 74 G CA -0.588 44.582 45.100 0.115 0.000 0.950 74 G HN 0.636 nan 8.290 nan 0.000 0.587 75 K N -1.480 118.946 120.400 0.045 0.000 2.004 75 K HA -0.298 4.024 4.320 0.003 0.000 0.116 75 K C 0.689 177.300 176.600 0.017 0.000 1.340 75 K CA 1.458 57.760 56.287 0.024 0.000 0.509 75 K CB -0.876 31.635 32.500 0.019 0.000 0.538 75 K HN 0.644 nan 8.250 nan 0.000 0.955 76 N N 0.941 119.647 118.700 0.010 0.000 2.234 76 N HA 0.201 4.942 4.740 0.003 0.000 0.227 76 N C 1.032 176.546 175.510 0.007 0.000 1.151 76 N CA 0.753 53.804 53.050 0.002 0.000 0.865 76 N CB 0.393 38.874 38.487 -0.010 0.000 1.066 76 N HN 0.478 nan 8.380 nan 0.000 0.515 77 A N 0.585 123.415 122.820 0.017 0.000 1.896 77 A HA -0.258 4.064 4.320 0.003 0.000 0.220 77 A C 1.690 179.245 177.584 -0.049 0.000 1.206 77 A CA 1.787 53.811 52.037 -0.022 0.000 0.647 77 A CB -0.919 18.060 19.000 -0.034 0.000 0.828 77 A HN 0.457 nan 8.150 nan 0.000 0.455 78 H N -0.940 118.073 119.070 -0.095 0.000 2.319 78 H HA -0.076 4.480 4.556 0.001 0.000 0.299 78 H C 2.109 177.413 175.328 -0.040 0.000 1.092 78 H CA 1.728 57.729 56.048 -0.078 0.000 1.302 78 H CB -0.489 29.072 29.762 -0.335 0.000 1.373 78 H HN 0.258 nan 8.280 nan 0.000 0.497 79 V N 0.787 120.717 119.914 0.027 0.000 2.343 79 V HA -0.224 3.898 4.120 0.003 0.000 0.247 79 V C 2.021 178.086 176.094 -0.047 0.000 1.051 79 V CA 1.985 64.277 62.300 -0.014 0.000 1.036 79 V CB -0.441 31.366 31.823 -0.028 0.000 0.654 79 V HN 0.486 nan 8.190 nan 0.000 0.451 80 E N 0.069 120.234 120.200 -0.058 0.000 2.031 80 E HA -0.254 4.098 4.350 0.003 0.000 0.193 80 E C 2.166 178.679 176.600 -0.146 0.000 0.994 80 E CA 1.500 57.849 56.400 -0.085 0.000 0.800 80 E CB -0.326 29.332 29.700 -0.070 0.000 0.752 80 E HN 0.407 nan 8.360 nan 0.000 0.447 81 L N 1.137 122.247 121.223 -0.188 0.000 2.012 81 L HA -0.099 4.243 4.340 0.003 0.000 0.210 81 L C 2.234 178.790 176.870 -0.524 0.000 1.073 81 L CA 2.386 57.035 54.840 -0.318 0.000 0.748 81 L CB -1.094 40.773 42.059 -0.320 0.000 0.891 81 L HN 0.137 nan 8.230 nan 0.000 0.431 82 G N -0.754 107.665 108.800 -0.635 0.000 2.513 82 G HA2 -0.385 3.577 3.960 0.003 0.000 0.219 82 G HA3 -0.385 3.577 3.960 0.003 0.000 0.219 82 G C 1.426 176.131 174.900 -0.324 0.000 1.160 82 G CA 1.300 45.995 45.100 -0.675 0.000 0.767 82 G HN 0.627 nan 8.290 nan 0.000 0.571 83 N N 0.106 118.688 118.700 -0.197 0.000 2.188 83 N HA -0.037 4.705 4.740 0.003 0.000 0.184 83 N C 2.151 177.580 175.510 -0.135 0.000 1.018 83 N CA 0.861 53.835 53.050 -0.127 0.000 0.858 83 N CB -0.096 38.340 38.487 -0.085 0.000 0.989 83 N HN 0.281 nan 8.380 nan 0.000 0.426 84 K N 0.768 121.069 120.400 -0.165 0.000 2.148 84 K HA -0.051 4.271 4.320 0.003 0.000 0.204 84 K C 1.811 178.316 176.600 -0.158 0.000 1.050 84 K CA 0.747 56.945 56.287 -0.148 0.000 0.942 84 K CB -0.044 32.361 32.500 -0.158 0.000 0.724 84 K HN 0.209 nan 8.250 nan 0.000 0.446 85 L N 0.260 121.357 121.223 -0.211 0.000 2.109 85 L HA -0.082 4.260 4.340 0.003 0.000 0.207 85 L C 2.493 179.310 176.870 -0.088 0.000 1.086 85 L CA 0.816 55.551 54.840 -0.174 0.000 0.760 85 L CB -0.461 41.446 42.059 -0.254 0.000 0.910 85 L HN 0.146 nan 8.230 nan 0.000 0.437 86 A N -0.821 121.939 122.820 -0.101 0.000 2.067 86 A HA -0.186 4.135 4.320 0.003 0.000 0.219 86 A C 2.104 179.675 177.584 -0.022 0.000 1.158 86 A CA 1.174 53.177 52.037 -0.056 0.000 0.661 86 A CB -0.243 18.721 19.000 -0.061 0.000 0.801 86 A HN 0.322 nan 8.150 nan 0.000 0.452 87 Q N -0.444 119.337 119.800 -0.032 0.000 2.424 87 Q HA 0.270 4.611 4.340 0.003 0.000 0.204 87 Q C 0.180 176.185 176.000 0.009 0.000 0.933 87 Q CA 0.189 55.983 55.803 -0.015 0.000 0.929 87 Q CB -0.207 28.511 28.738 -0.033 0.000 1.037 87 Q HN 0.691 nan 8.270 nan 0.000 0.511 88 I N 2.675 123.259 120.570 0.023 0.000 2.533 88 I HA 0.061 4.232 4.170 0.003 0.000 0.284 88 I C -2.013 174.193 176.117 0.148 0.000 1.109 88 I CA -1.855 59.488 61.300 0.072 0.000 1.412 88 I CB 0.632 38.684 38.000 0.087 0.000 1.396 88 I HN -0.077 nan 8.210 nan 0.000 0.543 89 P HA 0.044 nan 4.420 nan 0.000 0.264 89 P C 0.810 178.287 177.300 0.294 0.000 1.193 89 P CA 0.643 63.850 63.100 0.180 0.000 0.763 89 P CB 0.679 32.474 31.700 0.159 0.000 0.810 90 G N 1.319 110.209 108.800 0.149 0.000 2.258 90 G HA2 -0.213 3.749 3.960 0.003 0.000 0.233 90 G HA3 -0.213 3.749 3.960 0.003 0.000 0.233 90 G C 0.016 174.889 174.900 -0.046 0.000 1.006 90 G CA -0.198 44.855 45.100 -0.078 0.000 0.620 90 G HN 0.533 nan 8.290 nan 0.000 0.511 91 V N 3.028 123.007 119.914 0.109 0.000 2.408 91 V HA 0.436 4.558 4.120 0.003 0.000 0.267 91 V C 1.271 177.406 176.094 0.068 0.000 1.047 91 V CA 0.456 62.785 62.300 0.049 0.000 0.937 91 V CB 0.460 32.362 31.823 0.131 0.000 0.999 91 V HN 0.574 nan 8.190 nan 0.000 0.472 92 W N 3.633 124.923 121.300 -0.018 0.000 2.975 92 W HA 0.537 5.200 4.660 0.006 0.000 0.316 92 W C 0.188 176.683 176.519 -0.040 0.000 1.131 92 W CA 0.201 57.529 57.345 -0.029 0.000 1.624 92 W CB 0.637 30.078 29.460 -0.030 0.000 1.038 92 W HN 0.615 nan 8.180 nan 0.000 0.571 93 G N 1.748 110.216 108.800 -0.555 0.000 2.687 93 G HA2 0.509 4.470 3.960 0.003 0.000 0.301 93 G HA3 0.509 4.470 3.960 0.003 0.000 0.301 93 G C -2.078 172.501 174.900 -0.535 0.000 1.416 93 G CA -0.394 44.326 45.100 -0.632 0.000 1.005 93 G HN -0.090 nan 8.290 nan 0.000 0.509 94 V N 2.435 121.984 119.914 -0.609 0.000 2.569 94 V HA 0.507 4.628 4.120 0.003 0.000 0.301 94 V C -1.440 174.437 176.094 -0.361 0.000 1.044 94 V CA -0.818 61.307 62.300 -0.293 0.000 0.874 94 V CB 1.216 32.965 31.823 -0.123 0.000 1.002 94 V HN 0.722 nan 8.190 nan 0.000 0.424 95 Y N 3.645 124.078 120.300 0.222 0.000 2.391 95 Y HA 0.563 5.114 4.550 0.003 0.000 0.341 95 Y C -0.455 175.608 175.900 0.273 0.000 0.965 95 Y CA -0.819 57.408 58.100 0.211 0.000 1.067 95 Y CB 2.073 40.587 38.460 0.091 0.000 1.199 95 Y HN 0.641 nan 8.280 nan 0.000 0.450 96 F N 5.263 125.300 119.950 0.145 0.000 2.411 96 F HA 0.635 5.164 4.527 0.004 0.000 0.355 96 F C -0.316 175.430 175.800 -0.090 0.000 1.117 96 F CA -0.831 57.043 58.000 -0.210 0.000 1.139 96 F CB 0.446 39.301 39.000 -0.241 0.000 1.120 96 F HN 0.333 nan 8.300 nan 0.000 0.493 97 V N 4.811 124.360 119.914 -0.607 0.000 3.074 97 V HA 0.566 4.688 4.120 0.003 0.000 0.314 97 V C -1.004 174.756 176.094 -0.556 0.000 1.117 97 V CA -1.208 60.815 62.300 -0.461 0.000 1.014 97 V CB 1.942 33.646 31.823 -0.198 0.000 1.057 97 V HN 0.697 nan 8.190 nan 0.000 0.438 98 L N 3.179 124.195 121.223 -0.345 0.000 2.265 98 L HA 0.862 5.204 4.340 0.003 0.000 0.288 98 L C 0.822 177.600 176.870 -0.154 0.000 1.058 98 L CA 0.760 55.450 54.840 -0.251 0.000 0.809 98 L CB 0.548 42.501 42.059 -0.177 0.000 1.179 98 L HN 1.270 nan 8.230 nan 0.000 0.429 99 G N 2.385 111.117 108.800 -0.113 0.000 2.398 99 G HA2 -0.061 3.901 3.960 0.003 0.000 0.251 99 G HA3 -0.061 3.901 3.960 0.003 0.000 0.251 99 G C -0.598 174.286 174.900 -0.027 0.000 1.277 99 G CA -0.451 44.612 45.100 -0.062 0.000 0.927 99 G HN 0.401 nan 8.290 nan 0.000 0.477 100 D N 1.068 121.463 120.400 -0.008 0.000 2.349 100 D HA 0.178 4.819 4.640 0.003 0.000 0.215 100 D C 0.406 176.734 176.300 0.047 0.000 1.016 100 D CA 0.473 54.483 54.000 0.018 0.000 0.870 100 D CB 0.145 40.953 40.800 0.013 0.000 0.917 100 D HN 0.252 nan 8.370 nan 0.000 0.524 101 N N 0.333 119.056 118.700 0.039 0.000 2.292 101 N HA 0.138 4.880 4.740 0.003 0.000 0.303 101 N C 0.262 175.808 175.510 0.061 0.000 1.140 101 N CA -0.436 52.661 53.050 0.078 0.000 0.788 101 N CB 2.410 40.943 38.487 0.077 0.000 1.361 101 N HN -0.210 nan 8.380 nan 0.000 0.489 102 D N 0.211 120.697 120.400 0.143 0.000 2.197 102 D HA 0.116 4.758 4.640 0.003 0.000 0.212 102 D C -0.111 176.129 176.300 -0.100 0.000 0.963 102 D CA 1.288 55.348 54.000 0.100 0.000 0.864 102 D CB 0.383 41.360 40.800 0.295 0.000 1.009 102 D HN 0.333 nan 8.370 nan 0.000 0.479 103 F N 0.258 120.364 119.950 0.260 0.000 2.546 103 F HA 0.403 4.931 4.527 0.002 0.000 0.320 103 F C -0.029 175.872 175.800 0.169 0.000 1.076 103 F CA -1.057 57.088 58.000 0.241 0.000 0.928 103 F CB 2.125 41.240 39.000 0.192 0.000 1.189 103 F HN -0.313 nan 8.300 nan 0.000 0.465 104 I N 3.413 124.205 120.570 0.371 0.000 2.389 104 I HA 0.418 4.590 4.170 0.003 0.000 0.288 104 I C -0.732 175.546 176.117 0.268 0.000 0.999 104 I CA -0.834 60.622 61.300 0.260 0.000 1.129 104 I CB 1.468 39.580 38.000 0.187 0.000 1.288 104 I HN 0.180 nan 8.210 nan 0.000 0.444 105 V N 6.678 126.690 119.914 0.163 0.000 2.448 105 V HA 0.489 4.610 4.120 0.003 0.000 0.295 105 V C 0.123 176.148 176.094 -0.116 0.000 1.025 105 V CA -0.642 61.691 62.300 0.056 0.000 0.859 105 V CB 1.925 33.862 31.823 0.190 0.000 0.988 105 V HN 0.524 nan 8.190 nan 0.000 0.431 106 M N 4.481 123.856 119.600 -0.375 0.000 2.180 106 M HA 0.807 5.288 4.480 0.003 0.000 0.350 106 M C -0.125 175.738 176.300 -0.729 0.000 1.125 106 M CA -0.212 54.689 55.300 -0.665 0.000 1.031 106 M CB 1.201 32.934 32.600 -1.445 0.000 1.623 106 M HN 0.756 nan 8.290 nan 0.000 0.451 107 A N 4.171 126.758 122.820 -0.389 0.000 2.566 107 A HA 0.956 5.277 4.320 0.003 0.000 0.292 107 A C -0.947 176.543 177.584 -0.157 0.000 1.112 107 A CA -0.913 50.966 52.037 -0.263 0.000 0.707 107 A CB 2.191 21.046 19.000 -0.241 0.000 1.302 107 A HN 0.832 nan 8.150 nan 0.000 0.409 108 R N -0.100 120.188 120.500 -0.352 0.000 2.673 108 R HA 0.672 5.013 4.340 0.003 0.000 0.281 108 R C -2.026 173.844 176.300 -0.718 0.000 0.991 108 R CA -0.507 55.428 56.100 -0.275 0.000 0.896 108 R CB 1.858 32.130 30.300 -0.047 0.000 1.201 108 R HN 0.679 nan 8.270 nan 0.000 0.457 109 Y N 0.024 120.431 120.300 0.178 0.000 2.615 109 Y HA 0.293 4.844 4.550 0.001 0.000 0.341 109 Y C 0.923 176.918 175.900 0.158 0.000 1.089 109 Y CA -1.172 57.035 58.100 0.178 0.000 1.049 109 Y CB 1.789 40.391 38.460 0.237 0.000 1.296 109 Y HN 0.358 nan 8.280 nan 0.000 0.470 110 K N -0.017 120.546 120.400 0.272 0.000 2.062 110 K HA 0.027 4.349 4.320 0.003 0.000 0.205 110 K C 0.289 176.989 176.600 0.167 0.000 1.051 110 K CA 1.708 58.098 56.287 0.171 0.000 0.941 110 K CB 0.075 32.647 32.500 0.120 0.000 0.719 110 K HN 0.813 nan 8.250 nan 0.000 0.440 111 T N -3.685 110.952 114.554 0.140 0.000 2.778 111 T HA 0.270 4.622 4.350 0.003 0.000 0.293 111 T C 0.535 175.061 174.700 -0.291 0.000 1.144 111 T CA -1.014 61.086 62.100 -0.001 0.000 1.010 111 T CB 2.156 71.012 68.868 -0.020 0.000 1.325 111 T HN -0.023 nan 8.240 nan 0.000 0.515 112 R N 0.298 120.427 120.500 -0.618 0.000 2.081 112 R HA -0.108 4.233 4.340 0.003 0.000 0.235 112 R C 1.793 177.925 176.300 -0.280 0.000 1.131 112 R CA 2.033 57.594 56.100 -0.898 0.000 0.960 112 R CB -0.421 29.541 30.300 -0.563 0.000 0.856 112 R HN 0.752 nan 8.270 nan 0.000 0.436 113 E N 0.503 120.604 120.200 -0.164 0.000 2.058 113 E HA -0.231 4.121 4.350 0.003 0.000 0.194 113 E C 1.780 178.321 176.600 -0.098 0.000 0.997 113 E CA 1.736 58.080 56.400 -0.094 0.000 0.801 113 E CB -0.176 29.487 29.700 -0.062 0.000 0.746 113 E HN 0.469 nan 8.360 nan 0.000 0.450 114 E N -0.319 119.839 120.200 -0.071 0.000 2.085 114 E HA -0.238 4.114 4.350 0.003 0.000 0.194 114 E C 1.869 178.317 176.600 -0.253 0.000 0.994 114 E CA 1.156 57.514 56.400 -0.069 0.000 0.801 114 E CB -0.226 29.516 29.700 0.071 0.000 0.743 114 E HN 0.302 nan 8.360 nan 0.000 0.453 115 F N 0.933 120.641 119.950 -0.403 0.000 2.095 115 F HA -0.240 4.287 4.527 0.000 0.000 0.298 115 F C 2.062 177.678 175.800 -0.306 0.000 1.104 115 F CA 1.542 59.203 58.000 -0.565 0.000 1.232 115 F CB -0.212 38.669 39.000 -0.199 0.000 0.987 115 F HN 0.054 nan 8.300 nan 0.000 0.475 116 M N 0.393 119.757 119.600 -0.393 0.000 2.086 116 M HA -0.200 4.281 4.480 0.003 0.000 0.261 116 M C 2.305 178.405 176.300 -0.334 0.000 1.067 116 M CA 2.029 57.094 55.300 -0.392 0.000 1.116 116 M CB -1.523 30.992 32.600 -0.142 0.000 1.348 116 M HN 0.426 nan 8.290 nan 0.000 0.407 117 E N 0.429 120.479 120.200 -0.249 0.000 2.051 117 E HA -0.149 4.203 4.350 0.003 0.000 0.189 117 E C 1.932 178.409 176.600 -0.205 0.000 0.979 117 E CA 1.014 57.300 56.400 -0.189 0.000 0.803 117 E CB 0.226 29.851 29.700 -0.125 0.000 0.761 117 E HN 0.449 nan 8.360 nan 0.000 0.451 118 K N -0.804 119.444 120.400 -0.254 0.000 2.137 118 K HA -0.031 4.291 4.320 0.003 0.000 0.202 118 K C 1.784 178.275 176.600 -0.181 0.000 1.052 118 K CA 1.018 57.191 56.287 -0.190 0.000 0.961 118 K CB 0.013 32.431 32.500 -0.138 0.000 0.741 118 K HN 0.129 nan 8.250 nan 0.000 0.452 119 F N 0.391 120.031 119.950 -0.518 0.000 2.485 119 F HA 0.066 4.593 4.527 -0.000 0.000 0.274 119 F C 1.867 177.421 175.800 -0.410 0.000 0.963 119 F CA -0.038 57.729 58.000 -0.389 0.000 1.169 119 F CB -0.412 38.389 39.000 -0.331 0.000 1.145 119 F HN -0.237 nan 8.300 nan 0.000 0.682 120 L N 1.452 122.394 121.223 -0.468 0.000 1.971 120 L HA -0.243 4.099 4.340 0.003 0.000 0.215 120 L C 2.222 178.894 176.870 -0.331 0.000 1.072 120 L CA 2.277 56.873 54.840 -0.405 0.000 0.758 120 L CB -0.964 40.811 42.059 -0.472 0.000 0.889 120 L HN 0.303 nan 8.230 nan 0.000 0.433 121 E N -1.154 118.875 120.200 -0.286 0.000 2.097 121 E HA -0.273 4.079 4.350 0.003 0.000 0.196 121 E C 2.373 178.845 176.600 -0.213 0.000 1.000 121 E CA 1.221 57.498 56.400 -0.204 0.000 0.804 121 E CB -0.210 29.389 29.700 -0.168 0.000 0.740 121 E HN 0.386 nan 8.360 nan 0.000 0.454 122 R N 0.492 120.836 120.500 -0.261 0.000 2.082 122 R HA -0.145 4.196 4.340 0.003 0.000 0.234 122 R C 2.451 178.583 176.300 -0.280 0.000 1.136 122 R CA 1.466 57.417 56.100 -0.249 0.000 0.935 122 R CB -0.494 29.648 30.300 -0.263 0.000 0.842 122 R HN 0.091 nan 8.270 nan 0.000 0.430 123 V N 1.469 121.131 119.914 -0.419 0.000 2.332 123 V HA -0.289 3.832 4.120 0.003 0.000 0.248 123 V C 2.349 178.304 176.094 -0.231 0.000 1.055 123 V CA 1.855 63.919 62.300 -0.393 0.000 1.038 123 V CB -0.429 31.030 31.823 -0.606 0.000 0.651 123 V HN 0.398 nan 8.190 nan 0.000 0.450 124 M N 0.685 120.169 119.600 -0.195 0.000 2.549 124 M HA -0.083 4.399 4.480 0.003 0.000 0.260 124 M C 2.027 178.266 176.300 -0.102 0.000 1.076 124 M CA 1.698 56.928 55.300 -0.117 0.000 1.090 124 M CB -0.462 32.081 32.600 -0.094 0.000 1.418 124 M HN 0.579 nan 8.290 nan 0.000 0.486 125 S N -0.288 115.339 115.700 -0.121 0.000 2.517 125 S HA 0.238 4.710 4.470 0.003 0.000 0.214 125 S C 0.619 175.161 174.600 -0.096 0.000 0.991 125 S CA -0.488 57.654 58.200 -0.097 0.000 0.906 125 S CB -0.327 62.815 63.200 -0.098 0.000 0.789 125 S HN 0.346 nan 8.310 nan 0.000 0.513 126 I N 3.408 123.907 120.570 -0.118 0.000 2.587 126 I HA 0.158 4.329 4.170 0.003 0.000 0.284 126 I C -1.453 174.612 176.117 -0.086 0.000 1.134 126 I CA -1.896 59.336 61.300 -0.113 0.000 1.410 126 I CB 1.058 38.971 38.000 -0.146 0.000 1.392 126 I HN 0.068 nan 8.210 nan 0.000 0.545 127 P HA -0.250 nan 4.420 nan 0.000 0.215 127 P C 0.988 178.260 177.300 -0.047 0.000 1.163 127 P CA 1.347 64.415 63.100 -0.052 0.000 0.894 127 P CB 0.002 31.674 31.700 -0.047 0.000 0.791 128 E N -0.585 119.579 120.200 -0.061 0.000 2.516 128 E HA -0.019 4.333 4.350 0.003 0.000 0.199 128 E C 0.118 176.686 176.600 -0.054 0.000 1.069 128 E CA 0.364 56.728 56.400 -0.059 0.000 0.876 128 E CB -0.741 28.908 29.700 -0.085 0.000 0.843 128 E HN 0.110 nan 8.360 nan 0.000 0.530 129 V N 2.491 122.375 119.914 -0.051 0.000 2.432 129 V HA 0.010 4.131 4.120 0.003 0.000 0.271 129 V C 1.322 177.416 176.094 0.001 0.000 1.046 129 V CA -0.035 62.248 62.300 -0.029 0.000 0.945 129 V CB 1.275 33.066 31.823 -0.054 0.000 0.992 129 V HN 0.125 nan 8.190 nan 0.000 0.471 130 E N 5.127 125.347 120.200 0.033 0.000 2.075 130 E HA 0.119 4.471 4.350 0.003 0.000 0.190 130 E C 0.879 177.504 176.600 0.041 0.000 0.969 130 E CA 1.029 57.456 56.400 0.044 0.000 0.815 130 E CB 0.404 30.148 29.700 0.074 0.000 0.776 130 E HN 0.575 nan 8.360 nan 0.000 0.457 131 R N -0.949 119.584 120.500 0.055 0.000 2.692 131 R HA 0.334 4.676 4.340 0.003 0.000 0.269 131 R C -1.390 174.956 176.300 0.078 0.000 1.030 131 R CA 0.010 56.144 56.100 0.057 0.000 0.882 131 R CB 1.738 32.074 30.300 0.060 0.000 1.250 131 R HN 0.245 nan 8.270 nan 0.000 0.465 132 T N -2.031 112.573 114.554 0.083 0.000 2.903 132 T HA 0.564 4.916 4.350 0.003 0.000 0.299 132 T C -0.930 173.844 174.700 0.124 0.000 1.093 132 T CA -0.713 61.459 62.100 0.119 0.000 1.002 132 T CB 1.967 70.917 68.868 0.138 0.000 1.127 132 T HN 0.311 nan 8.240 nan 0.000 0.488 133 S N 1.127 116.910 115.700 0.138 0.000 2.776 133 S HA 0.566 5.038 4.470 0.003 0.000 0.284 133 S C -0.815 173.864 174.600 0.131 0.000 1.160 133 S CA -0.521 57.750 58.200 0.118 0.000 1.051 133 S CB 0.911 64.162 63.200 0.086 0.000 1.037 133 S HN 0.876 nan 8.310 nan 0.000 0.485 134 T N 5.082 119.724 114.554 0.146 0.000 2.767 134 T HA 0.409 4.760 4.350 0.003 0.000 0.284 134 T C -0.518 174.206 174.700 0.040 0.000 0.973 134 T CA -0.451 61.724 62.100 0.125 0.000 0.996 134 T CB 1.137 70.137 68.868 0.220 0.000 0.927 134 T HN 0.626 nan 8.240 nan 0.000 0.456 135 Q N 2.165 121.962 119.800 -0.005 0.000 2.325 135 Q HA 0.462 4.804 4.340 0.003 0.000 0.262 135 Q C -0.700 175.235 176.000 -0.109 0.000 0.968 135 Q CA -0.710 55.068 55.803 -0.042 0.000 0.877 135 Q CB 1.849 30.570 28.738 -0.028 0.000 1.253 135 Q HN 0.408 nan 8.270 nan 0.000 0.448 136 V N 3.459 123.282 119.914 -0.152 0.000 2.488 136 V HA 0.090 4.212 4.120 0.003 0.000 0.277 136 V C 0.144 176.118 176.094 -0.200 0.000 1.046 136 V CA -0.426 61.715 62.300 -0.263 0.000 0.986 136 V CB 1.344 32.965 31.823 -0.336 0.000 0.989 136 V HN 0.518 nan 8.190 nan 0.000 0.475 137 V N 6.744 126.535 119.914 -0.205 0.000 2.405 137 V HA 0.063 4.185 4.120 0.003 0.000 0.264 137 V C 0.996 177.006 176.094 -0.140 0.000 1.048 137 V CA 0.309 62.531 62.300 -0.131 0.000 0.966 137 V CB 1.257 33.028 31.823 -0.086 0.000 1.015 137 V HN 0.847 nan 8.190 nan 0.000 0.477 138 V N 2.010 121.863 119.914 -0.103 0.000 3.506 138 V HA 0.362 4.484 4.120 0.003 0.000 0.263 138 V C 0.593 176.653 176.094 -0.057 0.000 1.203 138 V CA 0.579 62.827 62.300 -0.088 0.000 1.133 138 V CB -0.427 31.353 31.823 -0.071 0.000 0.802 138 V HN 0.755 nan 8.190 nan 0.000 0.459 139 K N 0.494 120.867 120.400 -0.045 0.000 2.571 139 K HA 0.503 4.825 4.320 0.003 0.000 0.252 139 K C -1.572 175.018 176.600 -0.017 0.000 0.956 139 K CA -0.710 55.561 56.287 -0.027 0.000 0.822 139 K CB 2.175 34.662 32.500 -0.021 0.000 1.286 139 K HN 0.243 nan 8.250 nan 0.000 0.439 140 I N 6.572 127.138 120.570 -0.008 0.000 2.281 140 I HA 0.105 4.277 4.170 0.003 0.000 0.293 140 I C 0.723 176.841 176.117 0.002 0.000 1.085 140 I CA -0.445 60.857 61.300 0.003 0.000 1.257 140 I CB 0.721 38.729 38.000 0.013 0.000 1.430 140 I HN 0.654 nan 8.210 nan 0.000 0.489 141 I N 4.958 125.527 120.570 -0.001 0.000 2.617 141 I HA 0.025 4.197 4.170 0.003 0.000 0.256 141 I C 0.877 176.992 176.117 -0.003 0.000 1.167 141 I CA 1.057 62.355 61.300 -0.004 0.000 1.469 141 I CB -0.352 37.643 38.000 -0.009 0.000 1.098 141 I HN 0.487 nan 8.210 nan 0.000 0.436 142 K N 0.466 120.864 120.400 -0.004 0.000 2.583 142 K HA 0.263 4.584 4.320 0.003 0.000 0.260 142 K C -1.181 175.411 176.600 -0.013 0.000 0.931 142 K CA -0.421 55.859 56.287 -0.012 0.000 0.849 142 K CB 1.308 33.795 32.500 -0.021 0.000 1.347 142 K HN -0.048 nan 8.250 nan 0.000 0.425 143 E N 2.664 122.846 120.200 -0.031 0.000 2.874 143 E HA 0.213 4.564 4.350 0.003 0.000 0.320 143 E C -1.601 174.929 176.600 -0.118 0.000 1.141 143 E CA -0.192 56.179 56.400 -0.048 0.000 0.774 143 E CB 1.055 30.736 29.700 -0.032 0.000 1.542 143 E HN 0.454 nan 8.360 nan 0.000 0.380 144 S N 4.239 119.863 115.700 -0.126 0.000 2.139 144 S HA 0.210 4.682 4.470 0.003 0.000 0.183 144 S C -1.581 172.925 174.600 -0.156 0.000 1.473 144 S CA -0.809 57.273 58.200 -0.197 0.000 1.263 144 S CB 0.918 64.001 63.200 -0.195 0.000 1.170 144 S HN 0.503 nan 8.310 nan 0.000 0.430 145 P HA -0.150 nan 4.420 nan 0.000 0.221 145 P C 1.131 178.387 177.300 -0.073 0.000 1.145 145 P CA 1.010 64.075 63.100 -0.058 0.000 0.795 145 P CB -0.025 31.655 31.700 -0.034 0.000 0.775 146 N N 0.338 118.952 118.700 -0.143 0.000 2.364 146 N HA -0.089 4.653 4.740 0.003 0.000 0.183 146 N C 0.588 175.990 175.510 -0.180 0.000 1.022 146 N CA 0.682 53.638 53.050 -0.157 0.000 0.883 146 N CB -0.614 37.745 38.487 -0.213 0.000 0.965 146 N HN 0.122 nan 8.380 nan 0.000 0.438 147 I N 3.318 123.769 120.570 -0.198 0.000 2.260 147 I HA 0.007 4.179 4.170 0.003 0.000 0.297 147 I C 1.536 177.667 176.117 0.024 0.000 1.143 147 I CA -0.294 60.904 61.300 -0.170 0.000 1.271 147 I CB 0.272 38.151 38.000 -0.203 0.000 1.461 147 I HN -0.039 nan 8.210 nan 0.000 0.530 148 V N 4.466 124.399 119.914 0.031 0.000 3.125 148 V HA 0.260 4.382 4.120 0.003 0.000 0.249 148 V C 0.910 177.039 176.094 0.059 0.000 1.113 148 V CA 0.587 62.947 62.300 0.099 0.000 1.106 148 V CB -0.070 31.768 31.823 0.025 0.000 0.768 148 V HN 0.389 nan 8.190 nan 0.000 0.468 149 I N 2.474 123.040 120.570 -0.006 0.000 2.307 149 I HA 0.513 4.685 4.170 0.003 0.000 0.289 149 I C -0.254 175.857 176.117 -0.011 0.000 1.021 149 I CA -0.577 60.631 61.300 -0.153 0.000 1.224 149 I CB 0.832 38.783 38.000 -0.081 0.000 1.376 149 I HN 0.295 nan 8.210 nan 0.000 0.470 150 F N 0.000 119.970 119.950 0.034 0.000 2.286 150 F HA 0.000 4.529 4.527 0.004 0.000 0.279 150 F CA 0.000 58.028 58.000 0.046 0.000 1.383 150 F CB 0.000 39.017 39.000 0.028 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574