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 2fdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIAAI 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.267 121.714 120.400 0.079 0.000 2.422 2 K HA 0.814 5.133 4.320 -0.001 0.000 0.251 2 K C -1.652 175.042 176.600 0.157 0.000 0.933 2 K CA -0.670 55.682 56.287 0.108 0.000 0.798 2 K CB 2.977 35.540 32.500 0.106 0.000 1.238 2 K HN 0.524 nan 8.250 nan 0.000 0.428 3 I N 2.476 123.164 120.570 0.196 0.000 2.418 3 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 3 I C -0.826 175.511 176.117 0.366 0.000 1.008 3 I CA -1.104 60.378 61.300 0.303 0.000 1.104 3 I CB 1.954 40.118 38.000 0.273 0.000 1.264 3 I HN 0.175 nan 8.210 nan 0.000 0.438 4 V N 7.313 127.467 119.914 0.400 0.000 2.459 4 V HA 0.537 4.656 4.120 -0.001 0.000 0.295 4 V C -0.881 175.485 176.094 0.454 0.000 1.029 4 V CA -0.590 61.885 62.300 0.293 0.000 0.874 4 V CB 1.514 33.413 31.823 0.126 0.000 0.985 4 V HN 0.664 nan 8.190 nan 0.000 0.438 5 Y N 2.198 122.655 120.300 0.262 0.000 2.655 5 Y HA 0.792 5.341 4.550 -0.001 0.000 0.336 5 Y C -1.622 174.425 175.900 0.246 0.000 1.154 5 Y CA -2.027 56.220 58.100 0.245 0.000 1.055 5 Y CB 1.391 39.972 38.460 0.203 0.000 1.295 5 Y HN 0.626 nan 8.280 nan 0.000 0.465 6 W N 1.860 123.179 121.300 0.031 0.000 2.785 6 W HA 0.743 5.402 4.660 -0.001 0.000 0.333 6 W C -1.497 175.083 176.519 0.102 0.000 1.062 6 W CA -0.705 56.633 57.345 -0.011 0.000 1.233 6 W CB 2.306 31.762 29.460 -0.005 0.000 1.413 6 W HN 0.744 nan 8.180 nan 0.000 0.489 7 S N 3.090 118.288 115.700 -0.837 0.000 2.575 7 S HA 0.505 4.975 4.470 -0.001 0.000 0.278 7 S C 0.358 174.213 174.600 -1.242 0.000 1.139 7 S CA -0.006 57.782 58.200 -0.687 0.000 0.954 7 S CB 1.226 64.331 63.200 -0.158 0.000 1.054 7 S HN 0.852 nan 8.310 nan 0.000 0.483 8 G N 1.372 109.587 108.800 -0.974 0.000 2.595 8 G HA2 0.093 4.052 3.960 -0.001 0.000 0.213 8 G HA3 0.093 4.052 3.960 -0.001 0.000 0.213 8 G C 1.030 175.794 174.900 -0.228 0.000 1.141 8 G CA 0.937 45.695 45.100 -0.570 0.000 0.806 8 G HN 0.916 nan 8.290 nan 0.000 0.530 9 T N -4.782 109.668 114.554 -0.174 0.000 3.058 9 T HA 0.437 4.786 4.350 -0.001 0.000 0.278 9 T C 1.558 176.201 174.700 -0.096 0.000 0.974 9 T CA 0.915 62.956 62.100 -0.098 0.000 0.893 9 T CB 0.745 69.581 68.868 -0.053 0.000 1.138 9 T HN 1.280 nan 8.240 nan 0.000 0.529 10 G N 1.532 110.259 108.800 -0.122 0.000 2.201 10 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.212 10 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.212 10 G C 0.733 175.584 174.900 -0.083 0.000 0.994 10 G CA 0.253 45.297 45.100 -0.094 0.000 0.644 10 G HN 0.533 nan 8.290 nan 0.000 0.508 11 N N 0.142 118.797 118.700 -0.075 0.000 2.080 11 N HA -0.058 4.682 4.740 -0.001 0.000 0.189 11 N C 2.119 177.615 175.510 -0.024 0.000 1.036 11 N CA 1.745 54.763 53.050 -0.053 0.000 0.846 11 N CB -0.191 38.261 38.487 -0.058 0.000 1.015 11 N HN 0.332 nan 8.380 nan 0.000 0.423 12 T N 0.592 115.142 114.554 -0.006 0.000 2.867 12 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 12 T C 1.647 176.337 174.700 -0.018 0.000 1.057 12 T CA 0.856 63.002 62.100 0.078 0.000 1.136 12 T CB -0.140 68.783 68.868 0.092 0.000 0.874 12 T HN 0.332 nan 8.240 nan 0.000 0.466 13 E N 1.180 121.279 120.200 -0.168 0.000 2.077 13 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 13 E C 2.246 178.666 176.600 -0.300 0.000 0.989 13 E CA 1.061 57.188 56.400 -0.454 0.000 0.800 13 E CB -0.032 29.528 29.700 -0.233 0.000 0.746 13 E HN 0.378 nan 8.360 nan 0.000 0.452 14 K N 0.004 120.314 120.400 -0.150 0.000 2.097 14 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 14 K C 2.219 178.759 176.600 -0.100 0.000 1.050 14 K CA 1.367 57.589 56.287 -0.108 0.000 0.938 14 K CB -0.032 32.426 32.500 -0.070 0.000 0.718 14 K HN 0.175 nan 8.250 nan 0.000 0.442 15 M N 0.246 119.811 119.600 -0.059 0.000 2.080 15 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 15 M C 2.349 178.531 176.300 -0.196 0.000 1.068 15 M CA 1.780 57.043 55.300 -0.061 0.000 1.109 15 M CB -0.345 32.313 32.600 0.096 0.000 1.342 15 M HN 0.277 nan 8.290 nan 0.000 0.405 16 A N 0.306 123.018 122.820 -0.180 0.000 1.908 16 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 16 A C 1.911 179.378 177.584 -0.195 0.000 1.181 16 A CA 1.968 53.854 52.037 -0.252 0.000 0.627 16 A CB -0.779 18.062 19.000 -0.264 0.000 0.818 16 A HN 0.561 nan 8.150 nan 0.000 0.445 17 E N -0.321 119.775 120.200 -0.173 0.000 2.077 17 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 17 E C 1.962 178.510 176.600 -0.088 0.000 0.989 17 E CA 1.195 57.530 56.400 -0.108 0.000 0.800 17 E CB -0.287 29.356 29.700 -0.094 0.000 0.746 17 E HN 0.640 nan 8.360 nan 0.000 0.452 18 L N 0.567 121.732 121.223 -0.097 0.000 2.093 18 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 18 L C 2.404 179.230 176.870 -0.073 0.000 1.085 18 L CA 0.787 55.584 54.840 -0.072 0.000 0.755 18 L CB -0.270 41.751 42.059 -0.064 0.000 0.904 18 L HN 0.156 nan 8.230 nan 0.000 0.435 19 I N -0.139 120.360 120.570 -0.119 0.000 2.226 19 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 19 I C 2.785 178.855 176.117 -0.079 0.000 1.100 19 I CA 1.126 62.363 61.300 -0.104 0.000 1.374 19 I CB -0.429 37.440 38.000 -0.219 0.000 1.057 19 I HN 0.194 nan 8.210 nan 0.000 0.413 20 A N 0.811 123.586 122.820 -0.075 0.000 1.902 20 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 20 A C 2.375 179.939 177.584 -0.033 0.000 1.181 20 A CA 1.937 53.950 52.037 -0.041 0.000 0.623 20 A CB -0.535 18.450 19.000 -0.024 0.000 0.818 20 A HN 0.370 nan 8.150 nan 0.000 0.443 21 K N -0.501 119.877 120.400 -0.037 0.000 2.063 21 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 21 K C 1.981 178.566 176.600 -0.026 0.000 1.048 21 K CA 1.618 57.888 56.287 -0.028 0.000 0.928 21 K CB -0.580 31.904 32.500 -0.028 0.000 0.713 21 K HN 0.368 nan 8.250 nan 0.000 0.442 22 G N 1.154 109.936 108.800 -0.030 0.000 2.418 22 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 22 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 22 G C 1.495 176.374 174.900 -0.035 0.000 1.158 22 G CA 0.943 46.026 45.100 -0.028 0.000 0.771 22 G HN 0.287 nan 8.290 nan 0.000 0.545 23 I N 0.465 121.011 120.570 -0.041 0.000 2.252 23 I HA -0.107 4.062 4.170 -0.001 0.000 0.245 23 I C 2.632 178.734 176.117 -0.026 0.000 1.102 23 I CA 0.746 62.022 61.300 -0.040 0.000 1.385 23 I CB -0.161 37.816 38.000 -0.039 0.000 1.064 23 I HN 0.146 nan 8.210 nan 0.000 0.414 24 I N 0.553 121.111 120.570 -0.020 0.000 2.226 24 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 24 I C 2.370 178.478 176.117 -0.014 0.000 1.100 24 I CA 1.467 62.759 61.300 -0.014 0.000 1.374 24 I CB -0.426 37.567 38.000 -0.011 0.000 1.057 24 I HN 0.242 nan 8.210 nan 0.000 0.413 25 E N 0.392 120.583 120.200 -0.016 0.000 2.204 25 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 25 E C 2.033 178.624 176.600 -0.015 0.000 0.990 25 E CA 1.151 57.542 56.400 -0.014 0.000 0.821 25 E CB -0.059 29.633 29.700 -0.014 0.000 0.750 25 E HN 0.335 nan 8.360 nan 0.000 0.477 26 S N -0.867 114.822 115.700 -0.019 0.000 2.607 26 S HA 0.074 4.543 4.470 -0.001 0.000 0.224 26 S C 1.254 175.844 174.600 -0.016 0.000 0.969 26 S CA 0.594 58.782 58.200 -0.019 0.000 0.927 26 S CB 0.497 63.681 63.200 -0.027 0.000 0.772 26 S HN 0.541 nan 8.310 nan 0.000 0.533 27 G N 1.258 110.050 108.800 -0.013 0.000 2.176 27 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.232 27 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.232 27 G C -0.124 174.771 174.900 -0.009 0.000 0.986 27 G CA -0.277 44.816 45.100 -0.010 0.000 0.643 27 G HN 0.469 nan 8.290 nan 0.000 0.522 28 K N 0.184 120.578 120.400 -0.011 0.000 2.166 28 K HA 0.566 4.885 4.320 -0.001 0.000 0.245 28 K C -0.760 175.837 176.600 -0.005 0.000 0.967 28 K CA -0.829 55.453 56.287 -0.008 0.000 0.863 28 K CB 1.536 34.029 32.500 -0.012 0.000 1.107 28 K HN 0.123 nan 8.250 nan 0.000 0.436 29 D N 0.479 120.879 120.400 0.000 0.000 2.294 29 D HA 0.445 5.084 4.640 -0.001 0.000 0.250 29 D C -1.565 174.740 176.300 0.010 0.000 1.058 29 D CA -0.439 53.564 54.000 0.005 0.000 0.950 29 D CB 1.394 42.199 40.800 0.008 0.000 1.158 29 D HN 0.165 nan 8.370 nan 0.000 0.453 30 V N 2.093 122.016 119.914 0.015 0.000 3.023 30 V HA 0.429 4.548 4.120 -0.001 0.000 0.294 30 V C -1.783 174.333 176.094 0.036 0.000 1.324 30 V CA -0.700 61.615 62.300 0.026 0.000 0.979 30 V CB 1.990 33.825 31.823 0.020 0.000 1.093 30 V HN 0.752 nan 8.190 nan 0.000 0.434 31 N N 2.101 120.833 118.700 0.053 0.000 2.321 31 N HA 0.715 5.454 4.740 -0.001 0.000 0.299 31 N C -0.939 174.631 175.510 0.100 0.000 1.048 31 N CA -0.466 52.623 53.050 0.065 0.000 0.836 31 N CB 2.089 40.611 38.487 0.058 0.000 1.269 31 N HN 0.825 nan 8.380 nan 0.000 0.486 32 T N -0.450 114.175 114.554 0.118 0.000 2.767 32 T HA 0.647 4.996 4.350 -0.001 0.000 0.284 32 T C -0.189 174.647 174.700 0.226 0.000 0.973 32 T CA -0.596 61.626 62.100 0.203 0.000 0.996 32 T CB -0.034 68.944 68.868 0.184 0.000 0.927 32 T HN 0.283 nan 8.240 nan 0.000 0.456 33 I N 3.022 123.731 120.570 0.232 0.000 2.436 33 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 33 I C 0.134 176.171 176.117 -0.133 0.000 1.010 33 I CA -1.018 60.327 61.300 0.075 0.000 1.098 33 I CB 1.884 39.900 38.000 0.027 0.000 1.266 33 I HN 0.646 nan 8.210 nan 0.000 0.434 34 N N 3.681 122.206 118.700 -0.291 0.000 2.518 34 N HA 0.062 4.801 4.740 -0.001 0.000 0.266 34 N C 1.005 176.296 175.510 -0.366 0.000 1.196 34 N CA -0.042 52.623 53.050 -0.642 0.000 0.947 34 N CB 1.547 39.798 38.487 -0.395 0.000 1.098 34 N HN 0.529 nan 8.380 nan 0.000 0.450 35 V N 2.806 122.516 119.914 -0.340 0.000 2.453 35 V HA -0.267 3.853 4.120 -0.001 0.000 0.252 35 V C 1.835 177.807 176.094 -0.203 0.000 1.068 35 V CA 2.662 64.785 62.300 -0.296 0.000 1.070 35 V CB -0.833 30.920 31.823 -0.116 0.000 0.664 35 V HN 0.912 nan 8.190 nan 0.000 0.461 36 S N -0.904 114.739 115.700 -0.096 0.000 2.474 36 S HA -0.097 4.372 4.470 -0.001 0.000 0.235 36 S C 1.200 175.765 174.600 -0.059 0.000 0.997 36 S CA 1.189 59.362 58.200 -0.045 0.000 0.949 36 S CB -0.245 62.956 63.200 0.003 0.000 0.766 36 S HN 0.759 nan 8.310 nan 0.000 0.517 37 D N 0.892 121.240 120.400 -0.087 0.000 2.440 37 D HA 0.294 4.933 4.640 -0.001 0.000 0.216 37 D C -0.080 176.183 176.300 -0.062 0.000 1.150 37 D CA -0.108 53.858 54.000 -0.058 0.000 0.832 37 D CB 0.830 41.603 40.800 -0.045 0.000 0.992 37 D HN 0.272 nan 8.370 nan 0.000 0.502 38 V N 1.587 121.439 119.914 -0.103 0.000 2.732 38 V HA 0.147 4.266 4.120 -0.001 0.000 0.297 38 V C 0.072 176.151 176.094 -0.025 0.000 1.060 38 V CA -0.457 61.790 62.300 -0.088 0.000 1.038 38 V CB 1.672 33.370 31.823 -0.209 0.000 1.003 38 V HN 0.079 nan 8.190 nan 0.000 0.481 39 N N 5.186 123.893 118.700 0.011 0.000 2.511 39 N HA 0.188 4.927 4.740 -0.001 0.000 0.249 39 N C 0.668 176.215 175.510 0.061 0.000 0.971 39 N CA -0.447 52.622 53.050 0.031 0.000 0.938 39 N CB 1.342 39.844 38.487 0.024 0.000 1.131 39 N HN 0.583 nan 8.380 nan 0.000 0.505 40 I N 2.720 123.341 120.570 0.085 0.000 2.248 40 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 40 I C 1.843 178.002 176.117 0.069 0.000 1.107 40 I CA 1.294 62.661 61.300 0.113 0.000 1.373 40 I CB -0.095 37.966 38.000 0.102 0.000 1.055 40 I HN 0.545 nan 8.210 nan 0.000 0.418 41 D N 0.335 120.762 120.400 0.045 0.000 2.117 41 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 41 D C 2.038 178.359 176.300 0.034 0.000 0.987 41 D CA 1.327 55.345 54.000 0.031 0.000 0.829 41 D CB -0.232 40.581 40.800 0.021 0.000 0.961 41 D HN 0.518 nan 8.370 nan 0.000 0.460 42 E N 0.426 120.649 120.200 0.038 0.000 2.072 42 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 42 E C 2.188 178.818 176.600 0.050 0.000 0.985 42 E CA 0.176 56.599 56.400 0.038 0.000 0.801 42 E CB -0.055 29.666 29.700 0.035 0.000 0.750 42 E HN 0.073 nan 8.360 nan 0.000 0.452 43 L N 1.007 122.271 121.223 0.068 0.000 2.083 43 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 43 L C 1.921 178.838 176.870 0.078 0.000 1.083 43 L CA 1.438 56.333 54.840 0.091 0.000 0.752 43 L CB -0.119 42.026 42.059 0.144 0.000 0.899 43 L HN 0.102 nan 8.230 nan 0.000 0.433 44 L N -0.773 120.486 121.223 0.059 0.000 2.551 44 L HA -0.114 4.226 4.340 -0.001 0.000 0.228 44 L C 1.651 178.540 176.870 0.031 0.000 1.153 44 L CA 0.775 55.638 54.840 0.038 0.000 0.851 44 L CB -0.659 41.412 42.059 0.020 0.000 0.959 44 L HN 0.405 nan 8.230 nan 0.000 0.451 45 N N -0.887 117.833 118.700 0.033 0.000 2.467 45 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 45 N C 0.202 175.729 175.510 0.028 0.000 1.106 45 N CA -0.102 52.964 53.050 0.026 0.000 0.892 45 N CB 0.445 38.947 38.487 0.024 0.000 0.969 45 N HN 0.196 nan 8.380 nan 0.000 0.454 46 E N 1.255 121.478 120.200 0.039 0.000 2.373 46 E HA -0.055 4.294 4.350 -0.001 0.000 0.267 46 E C 0.376 176.996 176.600 0.033 0.000 1.032 46 E CA 0.012 56.437 56.400 0.040 0.000 0.889 46 E CB 0.839 30.574 29.700 0.058 0.000 0.984 46 E HN 0.331 nan 8.360 nan 0.000 0.425 47 D N 2.616 123.032 120.400 0.026 0.000 2.117 47 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 47 D C 0.769 177.081 176.300 0.021 0.000 0.982 47 D CA 1.132 55.142 54.000 0.018 0.000 0.828 47 D CB 0.261 41.067 40.800 0.010 0.000 0.967 47 D HN 0.281 nan 8.370 nan 0.000 0.464 48 I N 0.432 121.019 120.570 0.028 0.000 2.498 48 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 48 I C -0.637 175.520 176.117 0.066 0.000 1.032 48 I CA -0.915 60.405 61.300 0.034 0.000 1.073 48 I CB 2.677 40.685 38.000 0.014 0.000 1.251 48 I HN -0.192 nan 8.210 nan 0.000 0.426 49 L N 6.834 128.107 121.223 0.084 0.000 2.272 49 L HA 0.540 4.879 4.340 -0.001 0.000 0.289 49 L C -0.549 176.427 176.870 0.177 0.000 1.032 49 L CA -0.503 54.419 54.840 0.137 0.000 0.810 49 L CB 1.248 43.390 42.059 0.138 0.000 1.205 49 L HN 0.440 nan 8.230 nan 0.000 0.422 50 I N 5.360 126.074 120.570 0.239 0.000 2.328 50 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 50 I C -0.498 175.914 176.117 0.490 0.000 1.012 50 I CA -0.224 61.281 61.300 0.341 0.000 1.195 50 I CB 1.112 39.285 38.000 0.289 0.000 1.350 50 I HN 0.392 nan 8.210 nan 0.000 0.464 51 L N 5.992 127.512 121.223 0.495 0.000 2.362 51 L HA 0.856 5.195 4.340 -0.001 0.000 0.275 51 L C 0.167 177.119 176.870 0.138 0.000 0.998 51 L CA -0.602 54.542 54.840 0.506 0.000 0.820 51 L CB 2.032 44.464 42.059 0.620 0.000 1.270 51 L HN 0.643 nan 8.230 nan 0.000 0.415 52 G N 0.840 109.519 108.800 -0.202 0.000 2.638 52 G HA2 0.626 4.585 3.960 -0.001 0.000 0.302 52 G HA3 0.626 4.585 3.960 -0.001 0.000 0.302 52 G C -1.929 172.643 174.900 -0.547 0.000 1.365 52 G CA -0.461 44.003 45.100 -1.059 0.000 0.987 52 G HN 0.677 nan 8.290 nan 0.000 0.495 53 C N 1.683 120.725 119.300 -0.429 0.000 3.113 53 C HA 0.728 5.187 4.460 -0.001 0.000 0.376 53 C C 0.500 175.523 174.990 0.056 0.000 1.077 53 C CA -0.346 58.441 59.018 -0.385 0.000 1.253 53 C CB 0.686 27.743 27.740 -1.139 0.000 1.637 53 C HN 1.224 nan 8.230 nan 0.000 0.535 54 S N 3.824 119.548 115.700 0.040 0.000 2.608 54 S HA 0.644 5.113 4.470 -0.001 0.000 0.261 54 S C 0.249 174.491 174.600 -0.596 0.000 1.314 54 S CA 0.105 58.219 58.200 -0.144 0.000 0.992 54 S CB 0.989 64.143 63.200 -0.076 0.000 0.935 54 S HN 1.882 nan 8.310 nan 0.000 0.564 55 A N 2.434 124.490 122.820 -1.274 0.000 2.404 55 A HA 0.557 4.877 4.320 -0.001 0.000 0.273 55 A C 0.207 177.386 177.584 -0.675 0.000 1.144 55 A CA -0.507 50.630 52.037 -1.499 0.000 0.806 55 A CB -0.307 17.721 19.000 -1.620 0.000 1.080 55 A HN 0.749 nan 8.150 nan 0.000 0.509 56 M N 1.648 120.987 119.600 -0.435 0.000 2.792 56 M HA 0.415 4.895 4.480 -0.001 0.000 0.294 56 M C 1.080 177.294 176.300 -0.144 0.000 1.215 56 M CA -0.558 54.597 55.300 -0.241 0.000 0.883 56 M CB 0.681 33.154 32.600 -0.212 0.000 1.620 56 M HN 0.847 nan 8.290 nan 0.000 0.511 57 G N 0.893 109.664 108.800 -0.048 0.000 2.257 57 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.235 57 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.235 57 G C 0.175 175.090 174.900 0.026 0.000 1.225 57 G CA 0.174 45.294 45.100 0.032 0.000 0.878 57 G HN 0.858 nan 8.290 nan 0.000 0.505 58 D N 0.720 121.162 120.400 0.071 0.000 3.041 58 D HA -0.146 4.493 4.640 -0.001 0.000 0.220 58 D C 0.222 176.556 176.300 0.057 0.000 1.157 58 D CA 1.205 55.244 54.000 0.065 0.000 0.876 58 D CB -0.463 40.363 40.800 0.043 0.000 1.107 58 D HN 0.770 nan 8.370 nan 0.000 0.422 59 E N -1.823 118.398 120.200 0.035 0.000 2.246 59 E HA -0.220 4.130 4.350 -0.001 0.000 0.211 59 E C 0.124 176.791 176.600 0.112 0.000 1.278 59 E CA 1.251 57.685 56.400 0.057 0.000 0.694 59 E CB -1.726 28.038 29.700 0.107 0.000 1.166 59 E HN 0.586 nan 8.360 nan 0.000 0.370 60 V N -3.282 116.660 119.914 0.046 0.000 3.141 60 V HA 0.656 4.775 4.120 -0.001 0.000 0.312 60 V C 0.756 176.871 176.094 0.034 0.000 1.157 60 V CA -1.333 61.002 62.300 0.057 0.000 1.041 60 V CB 2.182 34.009 31.823 0.006 0.000 1.071 60 V HN 0.177 nan 8.190 nan 0.000 0.441 61 L N 1.211 122.444 121.223 0.016 0.000 2.464 61 L HA 0.354 4.693 4.340 -0.001 0.000 0.264 61 L C 0.938 177.729 176.870 -0.132 0.000 1.199 61 L CA -0.078 54.734 54.840 -0.046 0.000 0.818 61 L CB 0.397 42.423 42.059 -0.055 0.000 1.102 61 L HN 0.816 nan 8.230 nan 0.000 0.473 62 E N 1.833 121.879 120.200 -0.257 0.000 2.465 62 E HA -0.082 4.267 4.350 -0.001 0.000 0.260 62 E C 0.383 176.799 176.600 -0.308 0.000 0.980 62 E CA 0.366 56.475 56.400 -0.484 0.000 0.927 62 E CB 0.844 29.859 29.700 -1.141 0.000 0.934 62 E HN 0.557 nan 8.360 nan 0.000 0.459 63 E N 1.983 122.021 120.200 -0.270 0.000 2.112 63 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 63 E C 1.794 178.315 176.600 -0.132 0.000 0.979 63 E CA 1.226 57.533 56.400 -0.156 0.000 0.814 63 E CB 0.081 29.715 29.700 -0.109 0.000 0.762 63 E HN 0.601 nan 8.360 nan 0.000 0.460 64 S N 0.251 115.850 115.700 -0.169 0.000 2.446 64 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 64 S C 1.657 176.215 174.600 -0.071 0.000 1.016 64 S CA 0.650 58.791 58.200 -0.097 0.000 0.943 64 S CB 0.140 63.298 63.200 -0.069 0.000 0.786 64 S HN 0.175 nan 8.310 nan 0.000 0.508 65 E N -0.965 119.163 120.200 -0.120 0.000 2.444 65 E HA 0.267 4.617 4.350 -0.001 0.000 0.203 65 E C 1.435 178.053 176.600 0.029 0.000 0.847 65 E CA 0.001 56.385 56.400 -0.026 0.000 1.142 65 E CB -0.285 29.447 29.700 0.054 0.000 1.125 65 E HN 0.425 nan 8.360 nan 0.000 0.521 66 F N 2.816 122.667 119.950 -0.165 0.000 2.128 66 F HA -0.091 4.436 4.527 -0.001 0.000 0.295 66 F C 2.399 178.240 175.800 0.068 0.000 1.100 66 F CA 1.768 59.770 58.000 0.003 0.000 1.260 66 F CB 0.238 39.199 39.000 -0.065 0.000 1.009 66 F HN -0.043 nan 8.300 nan 0.000 0.476 67 E N 0.036 120.285 120.200 0.081 0.000 2.058 67 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 67 E C -0.661 175.918 176.600 -0.035 0.000 0.997 67 E CA 1.485 57.890 56.400 0.008 0.000 0.801 67 E CB -0.984 28.713 29.700 -0.005 0.000 0.746 67 E HN 0.227 nan 8.360 nan 0.000 0.450 68 P HA -0.152 nan 4.420 nan 0.000 0.216 68 P C 1.076 178.364 177.300 -0.020 0.000 1.150 68 P CA 1.028 64.118 63.100 -0.017 0.000 0.837 68 P CB -0.182 31.519 31.700 0.001 0.000 0.786 69 F N 0.353 120.200 119.950 -0.171 0.000 2.102 69 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 69 F C 1.854 177.530 175.800 -0.207 0.000 1.105 69 F CA 1.481 59.355 58.000 -0.209 0.000 1.239 69 F CB -0.901 37.911 39.000 -0.312 0.000 0.991 69 F HN -0.245 nan 8.300 nan 0.000 0.474 70 I N 1.017 121.241 120.570 -0.577 0.000 2.226 70 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 70 I C 2.297 178.234 176.117 -0.299 0.000 1.100 70 I CA 1.489 62.484 61.300 -0.508 0.000 1.374 70 I CB -1.462 36.439 38.000 -0.165 0.000 1.057 70 I HN 0.331 nan 8.210 nan 0.000 0.413 71 E N 0.328 120.416 120.200 -0.185 0.000 2.110 71 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 71 E C 2.075 178.551 176.600 -0.205 0.000 0.988 71 E CA 1.055 57.365 56.400 -0.149 0.000 0.804 71 E CB -0.097 29.558 29.700 -0.075 0.000 0.745 71 E HN 0.500 nan 8.360 nan 0.000 0.458 72 E N 0.829 120.908 120.200 -0.201 0.000 2.072 72 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 72 E C 2.193 178.662 176.600 -0.219 0.000 0.985 72 E CA 1.153 57.452 56.400 -0.168 0.000 0.801 72 E CB -0.029 29.614 29.700 -0.096 0.000 0.750 72 E HN 0.396 nan 8.360 nan 0.000 0.452 73 I N -1.083 119.289 120.570 -0.329 0.000 3.251 73 I HA -0.023 4.146 4.170 -0.001 0.000 0.277 73 I C 2.185 178.113 176.117 -0.316 0.000 1.268 73 I CA 0.724 61.844 61.300 -0.299 0.000 1.449 73 I CB -0.170 37.609 38.000 -0.367 0.000 1.083 73 I HN -0.037 nan 8.210 nan 0.000 0.464 74 S N 1.966 117.401 115.700 -0.443 0.000 2.392 74 S HA -0.263 4.206 4.470 -0.001 0.000 0.232 74 S C 1.990 176.247 174.600 -0.573 0.000 1.041 74 S CA 2.150 59.880 58.200 -0.782 0.000 1.026 74 S CB -1.697 60.748 63.200 -1.259 0.000 0.845 74 S HN 0.736 nan 8.310 nan 0.000 0.465 75 T N -1.346 112.997 114.554 -0.353 0.000 3.113 75 T HA 0.268 4.617 4.350 -0.001 0.000 0.256 75 T C 1.002 175.618 174.700 -0.141 0.000 1.131 75 T CA 0.195 62.166 62.100 -0.216 0.000 1.074 75 T CB -0.253 68.520 68.868 -0.158 0.000 0.944 75 T HN 0.568 nan 8.240 nan 0.000 0.516 76 K N 1.138 121.453 120.400 -0.140 0.000 2.506 76 K HA 0.422 4.741 4.320 -0.001 0.000 0.204 76 K C 0.895 177.457 176.600 -0.064 0.000 1.045 76 K CA -0.082 56.154 56.287 -0.086 0.000 1.074 76 K CB 0.462 32.917 32.500 -0.075 0.000 0.842 76 K HN 0.555 nan 8.250 nan 0.000 0.514 77 I N -3.506 117.024 120.570 -0.067 0.000 4.050 77 I HA 0.235 4.404 4.170 -0.001 0.000 0.327 77 I C 0.248 176.367 176.117 0.004 0.000 1.473 77 I CA -0.568 60.717 61.300 -0.025 0.000 1.124 77 I CB 0.917 38.904 38.000 -0.020 0.000 1.129 77 I HN -0.158 nan 8.210 nan 0.000 0.428 78 S N 1.856 117.557 115.700 0.000 0.000 2.546 78 S HA 0.369 4.838 4.470 -0.001 0.000 0.290 78 S C 1.502 176.109 174.600 0.011 0.000 1.290 78 S CA 1.284 59.494 58.200 0.016 0.000 1.069 78 S CB 0.174 63.380 63.200 0.009 0.000 0.846 78 S HN 1.003 nan 8.310 nan 0.000 0.495 79 G N 3.663 112.471 108.800 0.015 0.000 2.234 79 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 79 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 79 G C 0.077 174.982 174.900 0.009 0.000 0.987 79 G CA 0.525 45.630 45.100 0.009 0.000 0.625 79 G HN 0.721 nan 8.290 nan 0.000 0.532 80 K N 1.294 121.701 120.400 0.013 0.000 2.295 80 K HA 0.545 4.864 4.320 -0.001 0.000 0.270 80 K C 0.706 177.314 176.600 0.014 0.000 1.011 80 K CA 0.097 56.393 56.287 0.015 0.000 0.953 80 K CB 0.470 32.981 32.500 0.020 0.000 0.956 80 K HN 0.309 nan 8.250 nan 0.000 0.477 81 K N 1.344 121.752 120.400 0.013 0.000 2.172 81 K HA 0.396 4.715 4.320 -0.001 0.000 0.276 81 K C -0.663 175.948 176.600 0.018 0.000 1.013 81 K CA -0.840 55.452 56.287 0.008 0.000 0.913 81 K CB 1.155 33.655 32.500 0.001 0.000 1.055 81 K HN 0.411 nan 8.250 nan 0.000 0.461 82 V N -1.575 118.346 119.914 0.012 0.000 2.925 82 V HA 0.883 5.002 4.120 -0.001 0.000 0.311 82 V C -1.150 174.963 176.094 0.031 0.000 1.104 82 V CA -1.034 61.282 62.300 0.026 0.000 0.954 82 V CB 1.791 33.614 31.823 0.001 0.000 1.022 82 V HN 0.806 nan 8.190 nan 0.000 0.427 83 A N 4.488 127.364 122.820 0.092 0.000 2.356 83 A HA 0.927 5.246 4.320 -0.001 0.000 0.310 83 A C -0.971 176.787 177.584 0.289 0.000 1.075 83 A CA -0.705 51.440 52.037 0.180 0.000 0.746 83 A CB 1.330 20.398 19.000 0.113 0.000 1.221 83 A HN 1.048 nan 8.150 nan 0.000 0.443 84 L N 2.314 123.694 121.223 0.262 0.000 2.342 84 L HA 0.897 5.237 4.340 -0.001 0.000 0.271 84 L C -0.554 176.469 176.870 0.256 0.000 1.008 84 L CA -0.705 54.214 54.840 0.131 0.000 0.818 84 L CB 1.689 43.578 42.059 -0.282 0.000 1.296 84 L HN 0.858 nan 8.230 nan 0.000 0.427 85 F N -0.311 119.690 119.950 0.086 0.000 2.711 85 F HA 0.982 5.508 4.527 -0.002 0.000 0.313 85 F C -0.372 175.530 175.800 0.171 0.000 1.141 85 F CA -0.796 57.210 58.000 0.010 0.000 0.941 85 F CB 1.808 40.782 39.000 -0.044 0.000 1.349 85 F HN 0.613 nan 8.300 nan 0.000 0.464 86 G N 0.249 109.232 108.800 0.305 0.000 2.340 86 G HA2 0.465 4.424 3.960 -0.001 0.000 0.298 86 G HA3 0.465 4.424 3.960 -0.001 0.000 0.298 86 G C -2.184 172.999 174.900 0.472 0.000 1.498 86 G CA -0.421 44.896 45.100 0.362 0.000 0.847 86 G HN 0.906 nan 8.290 nan 0.000 0.594 87 S N -0.863 115.004 115.700 0.277 0.000 2.617 87 S HA 0.902 5.371 4.470 -0.001 0.000 0.283 87 S C -0.541 174.040 174.600 -0.031 0.000 1.189 87 S CA -0.460 57.824 58.200 0.139 0.000 1.036 87 S CB 0.777 63.978 63.200 0.002 0.000 1.014 87 S HN 1.510 nan 8.310 nan 0.000 0.522 88 Y N 0.081 120.234 120.300 -0.246 0.000 2.677 88 Y HA 0.835 5.385 4.550 0.000 0.000 0.334 88 Y C 0.397 176.090 175.900 -0.345 0.000 1.154 88 Y CA -0.605 57.192 58.100 -0.505 0.000 1.070 88 Y CB 0.614 38.739 38.460 -0.557 0.000 1.294 88 Y HN 0.611 nan 8.280 nan 0.000 0.475 89 G N 0.053 108.569 108.800 -0.473 0.000 2.508 89 G HA2 0.114 4.073 3.960 -0.001 0.000 0.217 89 G HA3 0.114 4.073 3.960 -0.001 0.000 0.217 89 G C -0.011 174.802 174.900 -0.144 0.000 2.004 89 G CA -0.053 44.812 45.100 -0.390 0.000 0.750 89 G HN 0.959 nan 8.290 nan 0.000 0.730 90 W N 1.732 123.050 121.300 0.030 0.000 3.003 90 W HA 0.556 5.214 4.660 -0.003 0.000 0.257 90 W C 0.975 177.572 176.519 0.130 0.000 1.308 90 W CA -0.337 57.045 57.345 0.062 0.000 1.529 90 W CB -0.429 29.046 29.460 0.025 0.000 1.115 90 W HN 0.358 nan 8.180 nan 0.000 0.659 91 G N 1.478 110.326 108.800 0.079 0.000 2.509 91 G HA2 0.272 4.231 3.960 -0.001 0.000 0.269 91 G HA3 0.272 4.231 3.960 -0.001 0.000 0.269 91 G C -0.380 174.632 174.900 0.187 0.000 1.416 91 G CA 0.191 45.378 45.100 0.145 0.000 1.052 91 G HN 0.187 nan 8.290 nan 0.000 0.542 92 D N -3.466 116.966 120.400 0.053 0.000 2.650 92 D HA 0.339 4.978 4.640 -0.001 0.000 0.265 92 D C 1.075 177.267 176.300 -0.180 0.000 1.339 92 D CA 0.345 54.331 54.000 -0.023 0.000 0.816 92 D CB 0.053 40.879 40.800 0.043 0.000 1.091 92 D HN 1.218 nan 8.370 nan 0.000 0.483 93 G N 1.017 109.673 108.800 -0.241 0.000 2.144 93 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.218 93 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.218 93 G C 1.055 175.949 174.900 -0.011 0.000 0.988 93 G CA 0.373 45.385 45.100 -0.146 0.000 0.659 93 G HN 0.422 nan 8.290 nan 0.000 0.522 94 K N 0.549 120.995 120.400 0.076 0.000 2.074 94 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 94 K C 2.118 178.778 176.600 0.101 0.000 1.048 94 K CA 2.536 58.863 56.287 0.067 0.000 0.926 94 K CB -0.742 31.807 32.500 0.081 0.000 0.713 94 K HN 0.892 nan 8.250 nan 0.000 0.444 95 W N -0.199 121.051 121.300 -0.083 0.000 2.374 95 W HA -0.190 4.469 4.660 -0.001 0.000 0.288 95 W C 1.705 178.224 176.519 0.001 0.000 1.218 95 W CA 1.102 58.412 57.345 -0.059 0.000 1.245 95 W CB -0.410 28.993 29.460 -0.094 0.000 1.126 95 W HN 0.137 nan 8.180 nan 0.000 0.545 96 M N 1.530 120.561 119.600 -0.948 0.000 2.236 96 M HA 0.069 4.548 4.480 -0.001 0.000 0.266 96 M C 2.211 178.276 176.300 -0.391 0.000 1.070 96 M CA 1.610 56.317 55.300 -0.989 0.000 1.137 96 M CB -0.580 31.253 32.600 -1.279 0.000 1.378 96 M HN 0.003 nan 8.290 nan 0.000 0.426 97 R N -0.031 120.312 120.500 -0.262 0.000 2.096 97 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 97 R C 1.555 177.797 176.300 -0.098 0.000 1.127 97 R CA 1.575 57.586 56.100 -0.149 0.000 0.968 97 R CB -0.543 29.699 30.300 -0.097 0.000 0.861 97 R HN 0.415 nan 8.270 nan 0.000 0.440 98 D N 0.046 120.407 120.400 -0.066 0.000 2.149 98 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 98 D C 1.566 177.886 176.300 0.032 0.000 0.972 98 D CA 0.766 54.756 54.000 -0.018 0.000 0.835 98 D CB -0.228 40.578 40.800 0.011 0.000 0.966 98 D HN 0.034 nan 8.370 nan 0.000 0.476 99 F N 2.152 121.988 119.950 -0.189 0.000 2.102 99 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 99 F C 2.240 177.947 175.800 -0.155 0.000 1.105 99 F CA 1.308 59.210 58.000 -0.164 0.000 1.239 99 F CB -0.501 38.352 39.000 -0.244 0.000 0.991 99 F HN -0.016 nan 8.300 nan 0.000 0.474 100 E N 0.022 120.148 120.200 -0.122 0.000 2.077 100 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 100 E C 2.267 178.780 176.600 -0.146 0.000 0.989 100 E CA 1.427 57.703 56.400 -0.207 0.000 0.800 100 E CB -0.457 29.134 29.700 -0.182 0.000 0.746 100 E HN 0.608 nan 8.360 nan 0.000 0.452 101 E N 0.713 120.849 120.200 -0.106 0.000 2.077 101 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 101 E C 2.328 178.835 176.600 -0.156 0.000 0.989 101 E CA 0.889 57.226 56.400 -0.105 0.000 0.800 101 E CB -0.115 29.539 29.700 -0.078 0.000 0.746 101 E HN 0.143 nan 8.360 nan 0.000 0.452 102 R N -0.232 120.168 120.500 -0.166 0.000 2.073 102 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 102 R C 2.306 178.263 176.300 -0.572 0.000 1.134 102 R CA 1.774 57.664 56.100 -0.351 0.000 0.952 102 R CB -0.126 30.051 30.300 -0.205 0.000 0.850 102 R HN 0.242 nan 8.270 nan 0.000 0.433 103 M N 0.939 120.359 119.600 -0.300 0.000 2.159 103 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 103 M C 1.820 178.039 176.300 -0.135 0.000 1.063 103 M CA 1.271 56.458 55.300 -0.189 0.000 1.110 103 M CB -1.419 31.085 32.600 -0.161 0.000 1.374 103 M HN 0.201 nan 8.290 nan 0.000 0.411 104 N N 0.472 119.084 118.700 -0.145 0.000 2.142 104 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 104 N C 1.793 177.256 175.510 -0.079 0.000 1.023 104 N CA 1.614 54.611 53.050 -0.089 0.000 0.852 104 N CB -0.290 38.146 38.487 -0.086 0.000 0.998 104 N HN 0.451 nan 8.380 nan 0.000 0.424 105 G N -0.552 108.156 108.800 -0.153 0.000 2.448 105 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 105 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 105 G C 0.837 175.743 174.900 0.011 0.000 1.127 105 G CA 0.439 45.470 45.100 -0.116 0.000 0.766 105 G HN 0.324 nan 8.290 nan 0.000 0.552 106 Y N 0.245 120.537 120.300 -0.014 0.000 2.529 106 Y HA 0.310 4.859 4.550 -0.001 0.000 0.290 106 Y C 2.155 178.042 175.900 -0.021 0.000 1.177 106 Y CA -0.617 57.471 58.100 -0.019 0.000 1.305 106 Y CB -0.179 38.266 38.460 -0.024 0.000 1.047 106 Y HN 0.294 nan 8.280 nan 0.000 0.522 107 G N -1.199 107.669 108.800 0.113 0.000 2.141 107 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.231 107 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.231 107 G C 0.139 175.064 174.900 0.042 0.000 0.984 107 G CA -0.158 44.978 45.100 0.059 0.000 0.660 107 G HN 0.282 nan 8.290 nan 0.000 0.525 108 C N 0.063 119.390 119.300 0.046 0.000 2.520 108 C HA 0.632 5.091 4.460 -0.001 0.000 0.376 108 C C 1.093 176.081 174.990 -0.002 0.000 1.268 108 C CA -0.585 58.447 59.018 0.024 0.000 2.414 108 C CB 1.346 29.101 27.740 0.026 0.000 2.521 108 C HN 0.413 nan 8.230 nan 0.000 0.618 109 V N 2.812 122.722 119.914 -0.005 0.000 2.347 109 V HA 0.224 4.343 4.120 -0.001 0.000 0.280 109 V C -0.017 176.065 176.094 -0.020 0.000 1.021 109 V CA -0.291 62.001 62.300 -0.013 0.000 0.847 109 V CB 1.206 33.024 31.823 -0.008 0.000 0.990 109 V HN 0.689 nan 8.190 nan 0.000 0.444 110 V N 6.768 126.663 119.914 -0.032 0.000 2.370 110 V HA 0.030 4.149 4.120 -0.001 0.000 0.257 110 V C 1.406 177.490 176.094 -0.016 0.000 1.064 110 V CA 0.403 62.682 62.300 -0.036 0.000 0.975 110 V CB 1.082 32.868 31.823 -0.063 0.000 1.067 110 V HN 0.871 nan 8.190 nan 0.000 0.485 111 V N 1.685 121.594 119.914 -0.009 0.000 2.407 111 V HA 0.024 4.144 4.120 -0.001 0.000 0.248 111 V C 0.836 176.929 176.094 -0.001 0.000 1.055 111 V CA 1.407 63.699 62.300 -0.013 0.000 1.049 111 V CB -0.215 31.588 31.823 -0.032 0.000 0.662 111 V HN 0.733 nan 8.190 nan 0.000 0.455 112 E N -0.339 119.882 120.200 0.036 0.000 2.423 112 E HA 0.440 4.790 4.350 -0.001 0.000 0.269 112 E C -0.689 175.988 176.600 0.128 0.000 0.948 112 E CA -0.526 55.927 56.400 0.088 0.000 0.802 112 E CB 1.977 31.748 29.700 0.119 0.000 1.339 112 E HN 0.302 nan 8.360 nan 0.000 0.445 113 T N 3.062 117.693 114.554 0.128 0.000 2.888 113 T HA 0.205 4.554 4.350 -0.001 0.000 0.301 113 T C -2.264 172.489 174.700 0.088 0.000 1.001 113 T CA -0.776 61.365 62.100 0.070 0.000 1.147 113 T CB 0.249 69.143 68.868 0.043 0.000 0.931 113 T HN 0.062 nan 8.240 nan 0.000 0.541 114 P HA 0.135 nan 4.420 nan 0.000 0.266 114 P C -0.662 176.522 177.300 -0.193 0.000 1.195 114 P CA -0.561 62.494 63.100 -0.075 0.000 0.768 114 P CB 0.381 31.987 31.700 -0.156 0.000 0.838 115 L N 5.629 126.604 121.223 -0.414 0.000 2.260 115 L HA 0.446 4.785 4.340 -0.001 0.000 0.289 115 L C -0.392 176.404 176.870 -0.123 0.000 1.057 115 L CA -0.185 54.387 54.840 -0.447 0.000 0.811 115 L CB -0.409 41.031 42.059 -1.032 0.000 1.184 115 L HN 0.245 nan 8.230 nan 0.000 0.429 116 I N 3.592 124.159 120.570 -0.005 0.000 2.509 116 I HA 0.787 4.956 4.170 -0.001 0.000 0.293 116 I C -1.240 175.058 176.117 0.301 0.000 1.020 116 I CA -0.845 60.585 61.300 0.216 0.000 1.088 116 I CB 2.049 40.158 38.000 0.182 0.000 1.267 116 I HN 0.255 nan 8.210 nan 0.000 0.430 117 V N 4.906 125.023 119.914 0.339 0.000 2.709 117 V HA 0.341 4.460 4.120 -0.001 0.000 0.308 117 V C -0.252 175.801 176.094 -0.069 0.000 1.062 117 V CA -0.534 61.857 62.300 0.151 0.000 0.901 117 V CB 1.847 33.707 31.823 0.062 0.000 1.003 117 V HN 0.885 nan 8.190 nan 0.000 0.425 118 Q N 4.735 124.351 119.800 -0.307 0.000 2.295 118 Q HA 0.281 4.620 4.340 -0.001 0.000 0.259 118 Q C 0.504 176.307 176.000 -0.328 0.000 0.976 118 Q CA 0.160 55.568 55.803 -0.660 0.000 0.923 118 Q CB 0.357 28.766 28.738 -0.547 0.000 1.185 118 Q HN 0.845 nan 8.270 nan 0.000 0.410 119 N N 1.872 120.381 118.700 -0.318 0.000 1.324 119 N HA -0.320 4.419 4.740 -0.001 0.000 0.111 119 N C -0.422 175.021 175.510 -0.111 0.000 0.839 119 N CA 1.311 54.256 53.050 -0.175 0.000 0.856 119 N CB -0.613 37.795 38.487 -0.132 0.000 0.936 119 N HN 0.846 nan 8.380 nan 0.000 0.657 120 E N 3.393 123.546 120.200 -0.078 0.000 2.373 120 E HA 0.194 4.544 4.350 -0.001 0.000 0.267 120 E C -2.346 174.226 176.600 -0.047 0.000 1.032 120 E CA -1.281 55.086 56.400 -0.055 0.000 0.889 120 E CB 0.469 30.142 29.700 -0.046 0.000 0.984 120 E HN 0.107 nan 8.360 nan 0.000 0.425 121 P HA 0.067 nan 4.420 nan 0.000 0.273 121 P C -1.005 176.279 177.300 -0.027 0.000 1.319 121 P CA 0.270 63.354 63.100 -0.027 0.000 0.885 121 P CB 0.918 32.605 31.700 -0.022 0.000 1.015 122 D N 2.377 122.762 120.400 -0.025 0.000 3.032 122 D HA -0.059 4.580 4.640 -0.001 0.000 0.280 122 D C 1.139 177.430 176.300 -0.015 0.000 1.381 122 D CA 0.635 54.623 54.000 -0.021 0.000 1.068 122 D CB 0.136 40.923 40.800 -0.022 0.000 1.148 122 D HN 0.044 nan 8.370 nan 0.000 0.401 123 E N 0.200 120.392 120.200 -0.013 0.000 2.274 123 E HA 0.179 4.528 4.350 -0.001 0.000 0.194 123 E C 1.363 177.961 176.600 -0.005 0.000 0.996 123 E CA 0.808 57.203 56.400 -0.007 0.000 0.840 123 E CB -0.122 29.575 29.700 -0.005 0.000 0.772 123 E HN 0.298 nan 8.360 nan 0.000 0.491 124 A N 0.826 123.641 122.820 -0.007 0.000 2.278 124 A HA 0.006 4.325 4.320 -0.001 0.000 0.212 124 A C 1.480 179.061 177.584 -0.006 0.000 1.213 124 A CA 0.027 52.062 52.037 -0.003 0.000 0.840 124 A CB -0.240 18.760 19.000 -0.001 0.000 0.866 124 A HN 0.112 nan 8.150 nan 0.000 0.489 125 E N -0.495 119.699 120.200 -0.010 0.000 2.070 125 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 125 E C 2.022 178.618 176.600 -0.007 0.000 1.004 125 E CA 1.620 58.012 56.400 -0.013 0.000 0.805 125 E CB -0.058 29.633 29.700 -0.015 0.000 0.744 125 E HN 0.656 nan 8.360 nan 0.000 0.451 126 Q N 1.084 120.883 119.800 -0.001 0.000 2.124 126 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 126 Q C 1.484 177.493 176.000 0.016 0.000 0.977 126 Q CA 1.517 57.323 55.803 0.005 0.000 0.850 126 Q CB -0.092 28.650 28.738 0.006 0.000 0.901 126 Q HN 0.190 nan 8.270 nan 0.000 0.429 127 D N -0.994 119.415 120.400 0.016 0.000 2.123 127 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 127 D C 1.828 178.154 176.300 0.043 0.000 0.992 127 D CA 1.373 55.390 54.000 0.028 0.000 0.833 127 D CB -0.419 40.390 40.800 0.014 0.000 0.954 127 D HN 0.338 nan 8.370 nan 0.000 0.455 128 C N 0.508 119.817 119.300 0.015 0.000 2.453 128 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 128 C C 2.886 177.904 174.990 0.046 0.000 1.262 128 C CA -0.074 58.950 59.018 0.011 0.000 1.718 128 C CB -0.963 26.755 27.740 -0.037 0.000 2.031 128 C HN 0.336 nan 8.230 nan 0.000 0.480 129 I N 0.951 121.532 120.570 0.019 0.000 2.163 129 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 129 I C 2.580 178.714 176.117 0.029 0.000 1.085 129 I CA 1.441 62.747 61.300 0.011 0.000 1.347 129 I CB -0.585 37.415 38.000 -0.001 0.000 1.044 129 I HN 0.356 nan 8.210 nan 0.000 0.408 130 E N 0.362 120.592 120.200 0.050 0.000 2.153 130 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 130 E C 1.994 178.647 176.600 0.087 0.000 0.988 130 E CA 1.167 57.599 56.400 0.054 0.000 0.811 130 E CB -0.416 29.317 29.700 0.056 0.000 0.746 130 E HN 0.434 nan 8.360 nan 0.000 0.466 131 F N 1.442 121.369 119.950 -0.039 0.000 2.134 131 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 131 F C 2.217 177.986 175.800 -0.052 0.000 1.097 131 F CA 1.727 59.702 58.000 -0.042 0.000 1.264 131 F CB -0.606 38.362 39.000 -0.054 0.000 1.001 131 F HN 0.018 nan 8.300 nan 0.000 0.479 132 G N 0.196 108.970 108.800 -0.044 0.000 2.418 132 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 132 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 132 G C 1.776 176.595 174.900 -0.135 0.000 1.158 132 G CA 0.801 45.821 45.100 -0.133 0.000 0.771 132 G HN 0.342 nan 8.290 nan 0.000 0.545 133 K N 0.364 120.717 120.400 -0.079 0.000 2.147 133 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 133 K C 2.521 179.066 176.600 -0.091 0.000 1.049 133 K CA 1.052 57.299 56.287 -0.066 0.000 0.936 133 K CB -0.113 32.367 32.500 -0.033 0.000 0.722 133 K HN 0.227 nan 8.250 nan 0.000 0.446 134 K N 0.813 121.139 120.400 -0.123 0.000 2.057 134 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 134 K C 2.081 178.572 176.600 -0.181 0.000 1.050 134 K CA 1.167 57.372 56.287 -0.136 0.000 0.935 134 K CB -0.089 32.327 32.500 -0.142 0.000 0.715 134 K HN 0.089 nan 8.250 nan 0.000 0.439 135 I N 0.826 121.227 120.570 -0.282 0.000 2.315 135 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 135 I C 2.346 178.380 176.117 -0.138 0.000 1.117 135 I CA 0.884 62.037 61.300 -0.246 0.000 1.404 135 I CB -0.299 37.508 38.000 -0.321 0.000 1.071 135 I HN 0.131 nan 8.210 nan 0.000 0.419 136 A N 0.658 123.408 122.820 -0.117 0.000 2.067 136 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 136 A C 2.262 179.812 177.584 -0.057 0.000 1.158 136 A CA 1.491 53.485 52.037 -0.072 0.000 0.661 136 A CB -0.511 18.453 19.000 -0.060 0.000 0.801 136 A HN 0.417 nan 8.150 nan 0.000 0.452 137 A N -0.764 122.018 122.820 -0.064 0.000 2.278 137 A HA 0.423 4.743 4.320 -0.001 0.000 0.212 137 A C 0.751 178.309 177.584 -0.044 0.000 1.213 137 A CA -0.169 51.839 52.037 -0.047 0.000 0.840 137 A CB -0.287 18.686 19.000 -0.044 0.000 0.866 137 A HN 0.327 nan 8.150 nan 0.000 0.489 138 I N 0.000 120.539 120.570 -0.052 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 138 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494