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 1fvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMNDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.254 121.699 120.400 0.076 0.000 2.464 2 K HA 0.778 5.097 4.320 -0.001 0.000 0.253 2 K C -1.733 174.959 176.600 0.154 0.000 0.933 2 K CA -0.622 55.728 56.287 0.105 0.000 0.801 2 K CB 2.810 35.371 32.500 0.102 0.000 1.271 2 K HN 0.493 nan 8.250 nan 0.000 0.430 3 I N 2.632 123.318 120.570 0.193 0.000 2.418 3 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 3 I C -0.792 175.540 176.117 0.359 0.000 1.008 3 I CA -1.096 60.385 61.300 0.302 0.000 1.104 3 I CB 1.922 40.092 38.000 0.283 0.000 1.264 3 I HN 0.169 nan 8.210 nan 0.000 0.438 4 V N 7.403 127.547 119.914 0.384 0.000 2.459 4 V HA 0.541 4.660 4.120 -0.001 0.000 0.295 4 V C -0.858 175.490 176.094 0.423 0.000 1.029 4 V CA -0.580 61.877 62.300 0.260 0.000 0.874 4 V CB 1.456 33.344 31.823 0.109 0.000 0.985 4 V HN 0.671 nan 8.190 nan 0.000 0.438 5 Y N 2.218 122.669 120.300 0.252 0.000 2.638 5 Y HA 0.776 5.326 4.550 -0.001 0.000 0.335 5 Y C -1.641 174.397 175.900 0.230 0.000 1.155 5 Y CA -1.916 56.323 58.100 0.233 0.000 1.046 5 Y CB 1.337 39.901 38.460 0.174 0.000 1.303 5 Y HN 0.624 nan 8.280 nan 0.000 0.460 6 W N 1.898 123.227 121.300 0.050 0.000 2.785 6 W HA 0.745 5.404 4.660 -0.001 0.000 0.333 6 W C -1.472 175.116 176.519 0.116 0.000 1.062 6 W CA -0.738 56.613 57.345 0.010 0.000 1.233 6 W CB 2.300 31.759 29.460 -0.002 0.000 1.413 6 W HN 0.742 nan 8.180 nan 0.000 0.489 7 S N 3.243 118.429 115.700 -0.858 0.000 2.614 7 S HA 0.455 4.924 4.470 -0.001 0.000 0.275 7 S C 0.399 174.275 174.600 -1.207 0.000 1.161 7 S CA 0.007 57.789 58.200 -0.696 0.000 0.969 7 S CB 1.072 64.165 63.200 -0.178 0.000 1.059 7 S HN 0.868 nan 8.310 nan 0.000 0.482 8 G N 1.693 109.888 108.800 -1.009 0.000 2.492 8 G HA2 0.063 4.022 3.960 -0.001 0.000 0.214 8 G HA3 0.063 4.022 3.960 -0.001 0.000 0.214 8 G C 1.068 175.827 174.900 -0.235 0.000 1.147 8 G CA 1.100 45.856 45.100 -0.574 0.000 0.809 8 G HN 0.955 nan 8.290 nan 0.000 0.533 9 T N -4.767 109.680 114.554 -0.178 0.000 3.058 9 T HA 0.444 4.793 4.350 -0.001 0.000 0.278 9 T C 1.524 176.163 174.700 -0.102 0.000 0.974 9 T CA 0.880 62.918 62.100 -0.103 0.000 0.893 9 T CB 0.745 69.579 68.868 -0.057 0.000 1.138 9 T HN 1.306 nan 8.240 nan 0.000 0.529 10 G N 1.531 110.253 108.800 -0.131 0.000 2.184 10 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.206 10 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.206 10 G C 0.726 175.570 174.900 -0.093 0.000 0.995 10 G CA 0.241 45.279 45.100 -0.104 0.000 0.651 10 G HN 0.534 nan 8.290 nan 0.000 0.511 11 N N 0.101 118.750 118.700 -0.085 0.000 2.080 11 N HA -0.053 4.686 4.740 -0.001 0.000 0.189 11 N C 2.122 177.611 175.510 -0.035 0.000 1.036 11 N CA 1.693 54.706 53.050 -0.061 0.000 0.846 11 N CB -0.178 38.269 38.487 -0.066 0.000 1.015 11 N HN 0.327 nan 8.380 nan 0.000 0.423 12 T N 0.648 115.188 114.554 -0.024 0.000 2.867 12 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 12 T C 1.643 176.310 174.700 -0.056 0.000 1.057 12 T CA 0.869 62.999 62.100 0.049 0.000 1.136 12 T CB -0.139 68.761 68.868 0.053 0.000 0.874 12 T HN 0.321 nan 8.240 nan 0.000 0.466 13 E N 0.882 120.954 120.200 -0.213 0.000 2.077 13 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 13 E C 2.189 178.606 176.600 -0.305 0.000 0.989 13 E CA 1.147 57.252 56.400 -0.492 0.000 0.800 13 E CB -0.001 29.544 29.700 -0.258 0.000 0.746 13 E HN 0.176 nan 8.360 nan 0.000 0.452 14 K N 0.377 120.684 120.400 -0.155 0.000 2.057 14 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 14 K C 2.059 178.604 176.600 -0.093 0.000 1.049 14 K CA 1.611 57.836 56.287 -0.104 0.000 0.931 14 K CB -0.128 32.330 32.500 -0.069 0.000 0.714 14 K HN 0.161 nan 8.250 nan 0.000 0.440 15 M N -0.416 119.153 119.600 -0.053 0.000 2.108 15 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 15 M C 2.231 178.429 176.300 -0.170 0.000 1.066 15 M CA 1.784 57.056 55.300 -0.047 0.000 1.107 15 M CB -0.436 32.231 32.600 0.112 0.000 1.356 15 M HN 0.272 nan 8.290 nan 0.000 0.406 16 A N 0.448 123.181 122.820 -0.144 0.000 1.883 16 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 16 A C 1.923 179.404 177.584 -0.172 0.000 1.186 16 A CA 1.964 53.875 52.037 -0.211 0.000 0.624 16 A CB -0.783 18.073 19.000 -0.241 0.000 0.822 16 A HN 0.553 nan 8.150 nan 0.000 0.444 17 E N -0.329 119.779 120.200 -0.154 0.000 2.085 17 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 17 E C 1.967 178.520 176.600 -0.078 0.000 0.994 17 E CA 1.325 57.668 56.400 -0.095 0.000 0.801 17 E CB -0.304 29.345 29.700 -0.084 0.000 0.743 17 E HN 0.642 nan 8.360 nan 0.000 0.453 18 L N 0.546 121.716 121.223 -0.088 0.000 2.093 18 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 18 L C 2.409 179.238 176.870 -0.069 0.000 1.085 18 L CA 0.761 55.561 54.840 -0.066 0.000 0.755 18 L CB -0.265 41.759 42.059 -0.058 0.000 0.904 18 L HN 0.152 nan 8.230 nan 0.000 0.435 19 I N -0.105 120.397 120.570 -0.114 0.000 2.226 19 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 19 I C 2.781 178.850 176.117 -0.079 0.000 1.100 19 I CA 1.151 62.388 61.300 -0.106 0.000 1.374 19 I CB -0.442 37.417 38.000 -0.234 0.000 1.057 19 I HN 0.207 nan 8.210 nan 0.000 0.413 20 A N 0.804 123.581 122.820 -0.072 0.000 1.902 20 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 20 A C 2.383 179.948 177.584 -0.030 0.000 1.181 20 A CA 1.908 53.922 52.037 -0.037 0.000 0.623 20 A CB -0.533 18.456 19.000 -0.018 0.000 0.818 20 A HN 0.366 nan 8.150 nan 0.000 0.443 21 K N -0.506 119.874 120.400 -0.033 0.000 2.063 21 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 21 K C 1.964 178.550 176.600 -0.024 0.000 1.048 21 K CA 1.609 57.881 56.287 -0.025 0.000 0.928 21 K CB -0.562 31.923 32.500 -0.025 0.000 0.713 21 K HN 0.375 nan 8.250 nan 0.000 0.442 22 G N 1.070 109.853 108.800 -0.028 0.000 2.408 22 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 22 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 22 G C 1.482 176.362 174.900 -0.034 0.000 1.150 22 G CA 0.843 45.926 45.100 -0.027 0.000 0.776 22 G HN 0.279 nan 8.290 nan 0.000 0.542 23 I N 0.400 120.946 120.570 -0.040 0.000 2.252 23 I HA -0.088 4.081 4.170 -0.001 0.000 0.245 23 I C 2.618 178.720 176.117 -0.025 0.000 1.102 23 I CA 0.699 61.976 61.300 -0.040 0.000 1.385 23 I CB -0.150 37.826 38.000 -0.040 0.000 1.064 23 I HN 0.137 nan 8.210 nan 0.000 0.414 24 I N 0.599 121.157 120.570 -0.019 0.000 2.179 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 24 I C 2.379 178.488 176.117 -0.013 0.000 1.088 24 I CA 1.493 62.785 61.300 -0.013 0.000 1.357 24 I CB -0.419 37.575 38.000 -0.009 0.000 1.051 24 I HN 0.231 nan 8.210 nan 0.000 0.409 25 E N 0.348 120.539 120.200 -0.015 0.000 2.209 25 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 25 E C 2.050 178.642 176.600 -0.014 0.000 0.993 25 E CA 1.194 57.586 56.400 -0.013 0.000 0.819 25 E CB -0.066 29.626 29.700 -0.013 0.000 0.745 25 E HN 0.345 nan 8.360 nan 0.000 0.477 26 S N -0.982 114.707 115.700 -0.018 0.000 2.607 26 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 26 S C 1.252 175.842 174.600 -0.016 0.000 0.969 26 S CA 0.599 58.787 58.200 -0.019 0.000 0.927 26 S CB 0.567 63.751 63.200 -0.027 0.000 0.772 26 S HN 0.540 nan 8.310 nan 0.000 0.533 27 G N 1.161 109.953 108.800 -0.013 0.000 2.179 27 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 27 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 27 G C -0.124 174.770 174.900 -0.009 0.000 0.990 27 G CA -0.360 44.734 45.100 -0.010 0.000 0.646 27 G HN 0.462 nan 8.290 nan 0.000 0.517 28 K N 0.154 120.548 120.400 -0.011 0.000 2.185 28 K HA 0.579 4.898 4.320 -0.001 0.000 0.240 28 K C -0.902 175.695 176.600 -0.005 0.000 0.983 28 K CA -0.836 55.446 56.287 -0.008 0.000 0.873 28 K CB 1.562 34.055 32.500 -0.012 0.000 1.118 28 K HN 0.110 nan 8.250 nan 0.000 0.441 29 D N 0.496 120.896 120.400 0.000 0.000 2.229 29 D HA 0.443 5.082 4.640 -0.001 0.000 0.249 29 D C -1.592 174.714 176.300 0.010 0.000 1.027 29 D CA -0.481 53.522 54.000 0.005 0.000 0.923 29 D CB 1.472 42.276 40.800 0.008 0.000 1.174 29 D HN 0.167 nan 8.370 nan 0.000 0.443 30 V N 2.295 122.218 119.914 0.015 0.000 3.077 30 V HA 0.493 4.612 4.120 -0.001 0.000 0.299 30 V C -1.740 174.376 176.094 0.036 0.000 1.276 30 V CA -0.688 61.628 62.300 0.025 0.000 0.993 30 V CB 2.079 33.913 31.823 0.018 0.000 1.076 30 V HN 0.760 nan 8.190 nan 0.000 0.434 31 N N 2.004 120.736 118.700 0.053 0.000 2.314 31 N HA 0.696 5.435 4.740 -0.001 0.000 0.294 31 N C -1.012 174.559 175.510 0.100 0.000 1.029 31 N CA -0.543 52.546 53.050 0.065 0.000 0.845 31 N CB 2.146 40.667 38.487 0.056 0.000 1.321 31 N HN 0.821 nan 8.380 nan 0.000 0.481 32 T N -0.440 114.187 114.554 0.122 0.000 2.799 32 T HA 0.672 5.021 4.350 -0.001 0.000 0.286 32 T C -0.185 174.645 174.700 0.217 0.000 0.973 32 T CA -0.585 61.642 62.100 0.212 0.000 1.035 32 T CB 0.124 69.122 68.868 0.217 0.000 0.932 32 T HN 0.298 nan 8.240 nan 0.000 0.469 33 I N 3.179 123.875 120.570 0.209 0.000 2.466 33 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 33 I C 0.190 176.195 176.117 -0.186 0.000 1.026 33 I CA -1.062 60.264 61.300 0.044 0.000 1.078 33 I CB 1.868 39.873 38.000 0.007 0.000 1.249 33 I HN 0.662 nan 8.210 nan 0.000 0.429 34 N N 4.211 122.718 118.700 -0.322 0.000 2.518 34 N HA 0.017 4.757 4.740 -0.001 0.000 0.266 34 N C 1.037 176.318 175.510 -0.382 0.000 1.196 34 N CA 0.239 52.899 53.050 -0.651 0.000 0.947 34 N CB 1.976 40.230 38.487 -0.388 0.000 1.098 34 N HN 0.597 nan 8.380 nan 0.000 0.450 35 V N 3.525 123.227 119.914 -0.352 0.000 2.546 35 V HA -0.269 3.851 4.120 -0.001 0.000 0.254 35 V C 2.172 178.142 176.094 -0.206 0.000 1.076 35 V CA 2.812 64.931 62.300 -0.302 0.000 1.087 35 V CB -0.641 31.118 31.823 -0.107 0.000 0.674 35 V HN 0.854 nan 8.190 nan 0.000 0.470 36 S N -0.945 114.695 115.700 -0.100 0.000 2.481 36 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 36 S C 1.250 175.814 174.600 -0.060 0.000 0.996 36 S CA 1.117 59.289 58.200 -0.046 0.000 0.942 36 S CB -0.227 62.974 63.200 0.002 0.000 0.768 36 S HN 0.731 nan 8.310 nan 0.000 0.520 37 D N 0.902 121.249 120.400 -0.089 0.000 2.395 37 D HA 0.281 4.920 4.640 -0.001 0.000 0.213 37 D C 0.153 176.415 176.300 -0.063 0.000 1.110 37 D CA -0.103 53.861 54.000 -0.060 0.000 0.835 37 D CB 0.656 41.427 40.800 -0.049 0.000 0.965 37 D HN 0.294 nan 8.370 nan 0.000 0.505 38 V N 1.600 121.450 119.914 -0.106 0.000 2.775 38 V HA 0.128 4.247 4.120 -0.001 0.000 0.299 38 V C 0.051 176.131 176.094 -0.024 0.000 1.062 38 V CA -0.390 61.855 62.300 -0.091 0.000 1.063 38 V CB 1.471 33.165 31.823 -0.215 0.000 0.994 38 V HN 0.074 nan 8.190 nan 0.000 0.483 39 N N 6.405 125.112 118.700 0.012 0.000 2.476 39 N HA 0.187 4.926 4.740 -0.001 0.000 0.257 39 N C 0.808 176.356 175.510 0.063 0.000 0.970 39 N CA -0.658 52.411 53.050 0.032 0.000 0.938 39 N CB 1.315 39.817 38.487 0.025 0.000 1.144 39 N HN 0.587 nan 8.380 nan 0.000 0.500 40 I N 2.539 123.160 120.570 0.085 0.000 2.151 40 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 40 I C 1.511 177.667 176.117 0.065 0.000 1.080 40 I CA 1.345 62.708 61.300 0.105 0.000 1.339 40 I CB -0.749 37.301 38.000 0.083 0.000 1.039 40 I HN 0.583 nan 8.210 nan 0.000 0.409 41 D N 0.810 121.235 120.400 0.042 0.000 2.133 41 D HA -0.218 4.422 4.640 -0.001 0.000 0.195 41 D C 2.001 178.321 176.300 0.033 0.000 0.997 41 D CA 1.432 55.450 54.000 0.029 0.000 0.840 41 D CB -0.199 40.613 40.800 0.020 0.000 0.947 41 D HN 0.541 nan 8.370 nan 0.000 0.452 42 E N 0.192 120.414 120.200 0.038 0.000 2.107 42 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 42 E C 2.180 178.810 176.600 0.050 0.000 0.982 42 E CA 0.117 56.539 56.400 0.038 0.000 0.809 42 E CB -0.039 29.682 29.700 0.035 0.000 0.756 42 E HN 0.082 nan 8.360 nan 0.000 0.459 43 L N 0.793 122.057 121.223 0.069 0.000 2.083 43 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 43 L C 1.836 178.752 176.870 0.077 0.000 1.083 43 L CA 1.297 56.193 54.840 0.093 0.000 0.752 43 L CB -0.140 42.009 42.059 0.149 0.000 0.899 43 L HN 0.086 nan 8.230 nan 0.000 0.433 44 L N 0.018 121.275 121.223 0.058 0.000 2.549 44 L HA -0.082 4.257 4.340 -0.001 0.000 0.229 44 L C 1.935 178.822 176.870 0.028 0.000 1.158 44 L CA 1.022 55.883 54.840 0.036 0.000 0.842 44 L CB -1.359 40.711 42.059 0.018 0.000 0.952 44 L HN 0.385 nan 8.230 nan 0.000 0.452 45 N N -0.897 117.822 118.700 0.032 0.000 2.424 45 N HA -0.023 4.716 4.740 -0.001 0.000 0.178 45 N C 0.441 175.967 175.510 0.026 0.000 1.060 45 N CA 0.147 53.212 53.050 0.024 0.000 0.901 45 N CB 0.348 38.849 38.487 0.023 0.000 0.979 45 N HN 0.301 nan 8.380 nan 0.000 0.451 46 E N 1.624 121.846 120.200 0.036 0.000 2.415 46 E HA -0.064 4.285 4.350 -0.001 0.000 0.262 46 E C 0.775 177.393 176.600 0.030 0.000 1.038 46 E CA 0.051 56.474 56.400 0.038 0.000 0.921 46 E CB 0.735 30.468 29.700 0.055 0.000 0.950 46 E HN 0.323 nan 8.360 nan 0.000 0.438 47 D N 2.347 122.762 120.400 0.024 0.000 2.097 47 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 47 D C 0.842 177.153 176.300 0.019 0.000 0.984 47 D CA 1.136 55.145 54.000 0.016 0.000 0.826 47 D CB 0.166 40.971 40.800 0.008 0.000 0.973 47 D HN 0.285 nan 8.370 nan 0.000 0.460 48 I N 0.536 121.121 120.570 0.025 0.000 2.509 48 I HA 0.278 4.447 4.170 -0.001 0.000 0.293 48 I C -0.518 175.635 176.117 0.061 0.000 1.020 48 I CA -0.943 60.375 61.300 0.030 0.000 1.088 48 I CB 2.595 40.601 38.000 0.009 0.000 1.267 48 I HN -0.168 nan 8.210 nan 0.000 0.430 49 L N 6.753 128.024 121.223 0.080 0.000 2.272 49 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 49 L C -0.546 176.426 176.870 0.170 0.000 1.032 49 L CA -0.488 54.431 54.840 0.132 0.000 0.810 49 L CB 1.314 43.453 42.059 0.133 0.000 1.205 49 L HN 0.450 nan 8.230 nan 0.000 0.422 50 I N 5.330 126.040 120.570 0.233 0.000 2.354 50 I HA 0.384 4.553 4.170 -0.001 0.000 0.286 50 I C -0.556 175.854 176.117 0.489 0.000 1.007 50 I CA -0.230 61.271 61.300 0.335 0.000 1.167 50 I CB 1.171 39.339 38.000 0.281 0.000 1.320 50 I HN 0.390 nan 8.210 nan 0.000 0.458 51 L N 5.992 127.516 121.223 0.503 0.000 2.362 51 L HA 0.860 5.199 4.340 -0.001 0.000 0.275 51 L C 0.168 177.158 176.870 0.201 0.000 0.998 51 L CA -0.583 54.572 54.840 0.524 0.000 0.820 51 L CB 2.035 44.466 42.059 0.620 0.000 1.270 51 L HN 0.640 nan 8.230 nan 0.000 0.415 52 G N 0.820 109.534 108.800 -0.143 0.000 2.638 52 G HA2 0.631 4.590 3.960 -0.001 0.000 0.302 52 G HA3 0.631 4.590 3.960 -0.001 0.000 0.302 52 G C -1.942 172.630 174.900 -0.547 0.000 1.365 52 G CA -0.473 44.034 45.100 -0.988 0.000 0.987 52 G HN 0.679 nan 8.290 nan 0.000 0.495 53 C N 1.627 120.659 119.300 -0.448 0.000 3.113 53 C HA 0.726 5.185 4.460 -0.001 0.000 0.376 53 C C 0.497 175.515 174.990 0.046 0.000 1.077 53 C CA -0.350 58.420 59.018 -0.414 0.000 1.253 53 C CB 0.675 27.697 27.740 -1.196 0.000 1.637 53 C HN 1.220 nan 8.230 nan 0.000 0.535 54 S N 3.795 119.524 115.700 0.048 0.000 2.608 54 S HA 0.639 5.108 4.470 -0.001 0.000 0.261 54 S C 0.243 174.527 174.600 -0.528 0.000 1.314 54 S CA 0.093 58.221 58.200 -0.119 0.000 0.992 54 S CB 0.973 64.132 63.200 -0.067 0.000 0.935 54 S HN 1.873 nan 8.310 nan 0.000 0.564 55 A N 2.412 124.515 122.820 -1.195 0.000 2.404 55 A HA 0.567 4.886 4.320 -0.001 0.000 0.273 55 A C 0.156 177.349 177.584 -0.652 0.000 1.144 55 A CA -0.508 50.664 52.037 -1.442 0.000 0.806 55 A CB -0.328 17.681 19.000 -1.651 0.000 1.080 55 A HN 0.738 nan 8.150 nan 0.000 0.509 56 M N 1.909 121.261 119.600 -0.414 0.000 2.811 56 M HA 0.299 4.778 4.480 -0.001 0.000 0.303 56 M C 0.057 176.273 176.300 -0.140 0.000 1.227 56 M CA -0.977 54.184 55.300 -0.232 0.000 0.874 56 M CB 1.135 33.613 32.600 -0.204 0.000 1.681 56 M HN 0.832 nan 8.290 nan 0.000 0.500 57 N N 0.816 119.488 118.700 -0.046 0.000 2.470 57 N HA 0.124 4.863 4.740 -0.001 0.000 0.268 57 N C -1.554 173.963 175.510 0.013 0.000 1.136 57 N CA -0.088 52.978 53.050 0.027 0.000 0.961 57 N CB 0.595 39.136 38.487 0.090 0.000 1.067 57 N HN 0.449 nan 8.380 nan 0.000 0.468 58 D N 1.223 121.642 120.400 0.031 0.000 2.461 58 D HA 0.161 4.801 4.640 -0.001 0.000 0.240 58 D C -0.777 175.553 176.300 0.049 0.000 1.094 58 D CA -0.128 53.909 54.000 0.062 0.000 0.868 58 D CB 0.301 41.152 40.800 0.084 0.000 1.062 58 D HN 0.379 nan 8.370 nan 0.000 0.530 59 E N 0.869 121.078 120.200 0.016 0.000 2.340 59 E HA -0.135 4.214 4.350 -0.001 0.000 0.240 59 E C -0.600 176.073 176.600 0.121 0.000 1.154 59 E CA 0.739 57.176 56.400 0.062 0.000 0.717 59 E CB -1.814 27.948 29.700 0.104 0.000 1.250 59 E HN 0.343 nan 8.360 nan 0.000 0.386 60 V N -3.555 116.390 119.914 0.053 0.000 3.141 60 V HA 0.661 4.780 4.120 -0.001 0.000 0.312 60 V C 0.796 176.913 176.094 0.039 0.000 1.157 60 V CA -1.332 61.005 62.300 0.061 0.000 1.041 60 V CB 2.269 34.097 31.823 0.009 0.000 1.071 60 V HN 0.134 nan 8.190 nan 0.000 0.441 61 L N 1.284 122.521 121.223 0.023 0.000 2.464 61 L HA 0.341 4.680 4.340 -0.001 0.000 0.264 61 L C 0.969 177.764 176.870 -0.125 0.000 1.199 61 L CA -0.044 54.771 54.840 -0.041 0.000 0.818 61 L CB 0.343 42.372 42.059 -0.050 0.000 1.102 61 L HN 0.813 nan 8.230 nan 0.000 0.473 62 E N 1.875 121.924 120.200 -0.251 0.000 2.465 62 E HA -0.078 4.272 4.350 -0.001 0.000 0.260 62 E C 0.357 176.779 176.600 -0.297 0.000 0.980 62 E CA 0.343 56.459 56.400 -0.473 0.000 0.927 62 E CB 0.831 29.851 29.700 -1.134 0.000 0.934 62 E HN 0.551 nan 8.360 nan 0.000 0.459 63 E N 2.012 122.058 120.200 -0.256 0.000 2.170 63 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 63 E C 1.728 178.251 176.600 -0.129 0.000 0.981 63 E CA 1.093 57.405 56.400 -0.148 0.000 0.830 63 E CB 0.130 29.769 29.700 -0.102 0.000 0.775 63 E HN 0.572 nan 8.360 nan 0.000 0.470 64 S N 0.143 115.740 115.700 -0.171 0.000 2.446 64 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 64 S C 1.603 176.160 174.600 -0.072 0.000 1.016 64 S CA 0.561 58.701 58.200 -0.099 0.000 0.943 64 S CB 0.191 63.349 63.200 -0.071 0.000 0.786 64 S HN 0.168 nan 8.310 nan 0.000 0.508 65 E N -0.925 119.203 120.200 -0.121 0.000 2.713 65 E HA 0.277 4.626 4.350 -0.001 0.000 0.201 65 E C 1.394 178.018 176.600 0.040 0.000 0.935 65 E CA -0.005 56.383 56.400 -0.020 0.000 1.273 65 E CB -0.317 29.419 29.700 0.060 0.000 1.221 65 E HN 0.382 nan 8.360 nan 0.000 0.547 66 F N 2.857 122.714 119.950 -0.155 0.000 2.084 66 F HA -0.126 4.401 4.527 -0.001 0.000 0.296 66 F C 2.406 178.246 175.800 0.068 0.000 1.111 66 F CA 1.914 59.920 58.000 0.009 0.000 1.224 66 F CB 0.170 39.134 39.000 -0.061 0.000 0.991 66 F HN -0.032 nan 8.300 nan 0.000 0.471 67 E N -0.083 120.168 120.200 0.084 0.000 2.085 67 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 67 E C -0.638 175.940 176.600 -0.037 0.000 0.994 67 E CA 1.456 57.860 56.400 0.007 0.000 0.801 67 E CB -0.984 28.715 29.700 -0.002 0.000 0.743 67 E HN 0.245 nan 8.360 nan 0.000 0.453 68 P HA -0.150 nan 4.420 nan 0.000 0.216 68 P C 1.100 178.387 177.300 -0.022 0.000 1.150 68 P CA 1.051 64.141 63.100 -0.017 0.000 0.837 68 P CB -0.190 31.512 31.700 0.003 0.000 0.786 69 F N 0.329 120.180 119.950 -0.164 0.000 2.102 69 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 69 F C 1.852 177.529 175.800 -0.205 0.000 1.105 69 F CA 1.483 59.365 58.000 -0.197 0.000 1.239 69 F CB -0.905 37.927 39.000 -0.281 0.000 0.991 69 F HN -0.244 nan 8.300 nan 0.000 0.474 70 I N 0.980 121.216 120.570 -0.558 0.000 2.226 70 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 70 I C 2.312 178.245 176.117 -0.308 0.000 1.100 70 I CA 1.488 62.485 61.300 -0.506 0.000 1.374 70 I CB -1.454 36.441 38.000 -0.175 0.000 1.057 70 I HN 0.335 nan 8.210 nan 0.000 0.413 71 E N 0.323 120.407 120.200 -0.193 0.000 2.110 71 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 71 E C 2.067 178.535 176.600 -0.220 0.000 0.988 71 E CA 1.015 57.319 56.400 -0.161 0.000 0.804 71 E CB -0.075 29.578 29.700 -0.080 0.000 0.745 71 E HN 0.498 nan 8.360 nan 0.000 0.458 72 E N 0.835 120.908 120.200 -0.213 0.000 2.072 72 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 72 E C 2.175 178.636 176.600 -0.233 0.000 0.985 72 E CA 1.074 57.366 56.400 -0.181 0.000 0.801 72 E CB -0.027 29.607 29.700 -0.109 0.000 0.750 72 E HN 0.390 nan 8.360 nan 0.000 0.452 73 I N -1.132 119.229 120.570 -0.348 0.000 3.419 73 I HA -0.018 4.151 4.170 -0.001 0.000 0.286 73 I C 2.170 178.092 176.117 -0.325 0.000 1.268 73 I CA 0.700 61.809 61.300 -0.318 0.000 1.414 73 I CB -0.166 37.593 38.000 -0.402 0.000 1.074 73 I HN -0.027 nan 8.210 nan 0.000 0.457 74 S N 2.151 117.578 115.700 -0.454 0.000 2.380 74 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 74 S C 2.016 176.287 174.600 -0.549 0.000 1.043 74 S CA 2.262 59.990 58.200 -0.786 0.000 1.038 74 S CB -1.754 60.671 63.200 -1.292 0.000 0.872 74 S HN 0.731 nan 8.310 nan 0.000 0.456 75 T N -0.992 113.353 114.554 -0.348 0.000 3.113 75 T HA 0.236 4.585 4.350 -0.001 0.000 0.256 75 T C 1.062 175.680 174.700 -0.135 0.000 1.131 75 T CA 0.277 62.252 62.100 -0.208 0.000 1.074 75 T CB -0.286 68.490 68.868 -0.153 0.000 0.944 75 T HN 0.591 nan 8.240 nan 0.000 0.516 76 K N 1.230 121.547 120.400 -0.137 0.000 2.537 76 K HA 0.407 4.727 4.320 -0.001 0.000 0.206 76 K C 0.911 177.473 176.600 -0.064 0.000 1.041 76 K CA -0.052 56.184 56.287 -0.085 0.000 1.090 76 K CB 0.317 32.772 32.500 -0.076 0.000 0.833 76 K HN 0.566 nan 8.250 nan 0.000 0.493 77 I N -3.554 116.977 120.570 -0.066 0.000 4.102 77 I HA 0.215 4.384 4.170 -0.001 0.000 0.325 77 I C 0.282 176.401 176.117 0.003 0.000 1.471 77 I CA -0.569 60.715 61.300 -0.027 0.000 1.133 77 I CB 0.909 38.895 38.000 -0.023 0.000 1.184 77 I HN -0.166 nan 8.210 nan 0.000 0.451 78 S N 1.874 117.574 115.700 0.000 0.000 2.552 78 S HA 0.350 4.819 4.470 -0.001 0.000 0.289 78 S C 1.529 176.135 174.600 0.011 0.000 1.304 78 S CA 1.330 59.539 58.200 0.016 0.000 1.063 78 S CB 0.177 63.383 63.200 0.009 0.000 0.848 78 S HN 1.017 nan 8.310 nan 0.000 0.499 79 G N 3.489 112.298 108.800 0.014 0.000 2.205 79 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.261 79 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.261 79 G C 0.081 174.986 174.900 0.008 0.000 0.980 79 G CA 0.623 45.728 45.100 0.008 0.000 0.632 79 G HN 0.730 nan 8.290 nan 0.000 0.533 80 K N 1.125 121.531 120.400 0.011 0.000 2.237 80 K HA 0.557 4.876 4.320 -0.001 0.000 0.270 80 K C 0.653 177.260 176.600 0.011 0.000 1.015 80 K CA 0.016 56.310 56.287 0.013 0.000 0.949 80 K CB 0.483 32.994 32.500 0.018 0.000 0.976 80 K HN 0.288 nan 8.250 nan 0.000 0.472 81 K N 1.404 121.810 120.400 0.010 0.000 2.205 81 K HA 0.364 4.683 4.320 -0.001 0.000 0.279 81 K C -0.721 175.888 176.600 0.015 0.000 1.027 81 K CA -0.747 55.543 56.287 0.005 0.000 0.932 81 K CB 1.050 33.549 32.500 -0.001 0.000 1.032 81 K HN 0.410 nan 8.250 nan 0.000 0.466 82 V N -1.311 118.608 119.914 0.009 0.000 2.925 82 V HA 0.895 5.014 4.120 -0.001 0.000 0.311 82 V C -1.223 174.887 176.094 0.026 0.000 1.104 82 V CA -1.009 61.306 62.300 0.024 0.000 0.954 82 V CB 1.840 33.663 31.823 0.001 0.000 1.022 82 V HN 0.785 nan 8.190 nan 0.000 0.427 83 A N 4.457 127.328 122.820 0.084 0.000 2.356 83 A HA 0.931 5.250 4.320 -0.001 0.000 0.310 83 A C -0.988 176.768 177.584 0.285 0.000 1.075 83 A CA -0.717 51.420 52.037 0.166 0.000 0.746 83 A CB 1.364 20.415 19.000 0.086 0.000 1.221 83 A HN 1.071 nan 8.150 nan 0.000 0.443 84 L N 2.195 123.580 121.223 0.271 0.000 2.342 84 L HA 0.903 5.243 4.340 -0.001 0.000 0.271 84 L C -0.562 176.491 176.870 0.305 0.000 1.008 84 L CA -0.715 54.226 54.840 0.169 0.000 0.818 84 L CB 1.704 43.618 42.059 -0.242 0.000 1.296 84 L HN 0.849 nan 8.230 nan 0.000 0.427 85 F N -0.426 119.585 119.950 0.102 0.000 2.711 85 F HA 0.981 5.507 4.527 -0.002 0.000 0.313 85 F C -0.383 175.522 175.800 0.174 0.000 1.141 85 F CA -0.838 57.175 58.000 0.022 0.000 0.941 85 F CB 1.779 40.770 39.000 -0.015 0.000 1.349 85 F HN 0.605 nan 8.300 nan 0.000 0.464 86 G N 0.216 109.201 108.800 0.308 0.000 2.355 86 G HA2 0.476 4.435 3.960 -0.001 0.000 0.296 86 G HA3 0.476 4.435 3.960 -0.001 0.000 0.296 86 G C -2.213 172.983 174.900 0.494 0.000 1.507 86 G CA -0.436 44.889 45.100 0.374 0.000 0.823 86 G HN 0.903 nan 8.290 nan 0.000 0.569 87 S N -0.862 115.011 115.700 0.289 0.000 2.608 87 S HA 0.908 5.378 4.470 -0.001 0.000 0.291 87 S C -0.615 173.954 174.600 -0.053 0.000 1.146 87 S CA -0.510 57.772 58.200 0.137 0.000 1.043 87 S CB 0.830 64.029 63.200 -0.002 0.000 1.037 87 S HN 1.490 nan 8.310 nan 0.000 0.520 88 Y N 0.029 120.168 120.300 -0.270 0.000 2.689 88 Y HA 0.825 5.375 4.550 -0.000 0.000 0.333 88 Y C 0.410 176.095 175.900 -0.358 0.000 1.190 88 Y CA -0.607 57.172 58.100 -0.535 0.000 1.063 88 Y CB 0.624 38.702 38.460 -0.637 0.000 1.294 88 Y HN 0.603 nan 8.280 nan 0.000 0.466 89 G N 0.094 108.602 108.800 -0.488 0.000 2.495 89 G HA2 0.099 4.058 3.960 -0.001 0.000 0.219 89 G HA3 0.099 4.058 3.960 -0.001 0.000 0.219 89 G C 0.042 174.864 174.900 -0.129 0.000 1.875 89 G CA -0.005 44.869 45.100 -0.377 0.000 0.757 89 G HN 0.956 nan 8.290 nan 0.000 0.682 90 W N 1.704 123.024 121.300 0.033 0.000 3.197 90 W HA 0.576 5.235 4.660 -0.003 0.000 0.274 90 W C 0.957 177.557 176.519 0.136 0.000 1.297 90 W CA -0.415 56.970 57.345 0.067 0.000 1.662 90 W CB -0.391 29.084 29.460 0.026 0.000 1.106 90 W HN 0.340 nan 8.180 nan 0.000 0.663 91 G N 1.533 110.364 108.800 0.052 0.000 2.508 91 G HA2 0.245 4.204 3.960 -0.001 0.000 0.278 91 G HA3 0.245 4.204 3.960 -0.001 0.000 0.278 91 G C -0.250 174.741 174.900 0.151 0.000 1.389 91 G CA 0.220 45.388 45.100 0.112 0.000 1.050 91 G HN 0.201 nan 8.290 nan 0.000 0.522 92 D N -3.455 116.964 120.400 0.032 0.000 2.501 92 D HA 0.324 4.963 4.640 -0.001 0.000 0.224 92 D C 1.193 177.391 176.300 -0.170 0.000 1.202 92 D CA 0.392 54.375 54.000 -0.028 0.000 0.829 92 D CB 0.105 40.924 40.800 0.031 0.000 1.023 92 D HN 1.150 nan 8.370 nan 0.000 0.499 93 G N 1.009 109.671 108.800 -0.230 0.000 2.144 93 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 93 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 93 G C 1.062 175.960 174.900 -0.004 0.000 0.988 93 G CA 0.394 45.413 45.100 -0.135 0.000 0.659 93 G HN 0.419 nan 8.290 nan 0.000 0.522 94 K N 0.539 120.983 120.400 0.073 0.000 2.074 94 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 94 K C 2.119 178.781 176.600 0.104 0.000 1.048 94 K CA 2.492 58.819 56.287 0.066 0.000 0.926 94 K CB -0.749 31.797 32.500 0.077 0.000 0.713 94 K HN 0.894 nan 8.250 nan 0.000 0.444 95 W N -0.124 121.124 121.300 -0.087 0.000 2.350 95 W HA -0.203 4.456 4.660 -0.001 0.000 0.289 95 W C 1.703 178.221 176.519 -0.001 0.000 1.215 95 W CA 1.166 58.474 57.345 -0.061 0.000 1.236 95 W CB -0.409 28.993 29.460 -0.096 0.000 1.130 95 W HN 0.150 nan 8.180 nan 0.000 0.541 96 M N 1.528 120.575 119.600 -0.922 0.000 2.288 96 M HA 0.068 4.547 4.480 -0.001 0.000 0.266 96 M C 2.204 178.281 176.300 -0.373 0.000 1.072 96 M CA 1.605 56.325 55.300 -0.965 0.000 1.132 96 M CB -0.573 31.275 32.600 -1.253 0.000 1.386 96 M HN 0.003 nan 8.290 nan 0.000 0.432 97 R N -0.019 120.332 120.500 -0.250 0.000 2.081 97 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 97 R C 1.606 177.852 176.300 -0.091 0.000 1.131 97 R CA 1.594 57.610 56.100 -0.140 0.000 0.960 97 R CB -0.600 29.645 30.300 -0.092 0.000 0.856 97 R HN 0.409 nan 8.270 nan 0.000 0.436 98 D N 0.142 120.506 120.400 -0.060 0.000 2.117 98 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 98 D C 1.579 177.902 176.300 0.038 0.000 0.982 98 D CA 0.812 54.805 54.000 -0.013 0.000 0.828 98 D CB -0.247 40.561 40.800 0.014 0.000 0.967 98 D HN 0.033 nan 8.370 nan 0.000 0.464 99 F N 2.063 121.906 119.950 -0.179 0.000 2.134 99 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 99 F C 2.246 177.960 175.800 -0.143 0.000 1.097 99 F CA 1.309 59.218 58.000 -0.152 0.000 1.264 99 F CB -0.491 38.374 39.000 -0.226 0.000 1.001 99 F HN -0.011 nan 8.300 nan 0.000 0.479 100 E N 0.005 120.142 120.200 -0.106 0.000 2.051 100 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 100 E C 2.279 178.796 176.600 -0.137 0.000 0.991 100 E CA 1.390 57.676 56.400 -0.191 0.000 0.799 100 E CB -0.438 29.163 29.700 -0.166 0.000 0.748 100 E HN 0.599 nan 8.360 nan 0.000 0.449 101 E N 0.719 120.859 120.200 -0.099 0.000 2.085 101 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 101 E C 2.324 178.833 176.600 -0.151 0.000 0.994 101 E CA 0.962 57.302 56.400 -0.101 0.000 0.801 101 E CB -0.121 29.534 29.700 -0.074 0.000 0.743 101 E HN 0.133 nan 8.360 nan 0.000 0.453 102 R N -0.272 120.134 120.500 -0.157 0.000 2.083 102 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 102 R C 2.318 178.287 176.300 -0.553 0.000 1.137 102 R CA 1.815 57.715 56.100 -0.333 0.000 0.951 102 R CB -0.128 30.065 30.300 -0.179 0.000 0.851 102 R HN 0.252 nan 8.270 nan 0.000 0.434 103 M N 0.899 120.326 119.600 -0.288 0.000 2.159 103 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 103 M C 1.845 178.062 176.300 -0.138 0.000 1.063 103 M CA 1.282 56.470 55.300 -0.187 0.000 1.110 103 M CB -1.461 31.043 32.600 -0.159 0.000 1.374 103 M HN 0.221 nan 8.290 nan 0.000 0.411 104 N N 0.424 119.038 118.700 -0.143 0.000 2.166 104 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 104 N C 1.773 177.235 175.510 -0.080 0.000 1.019 104 N CA 1.604 54.601 53.050 -0.088 0.000 0.856 104 N CB -0.199 38.238 38.487 -0.083 0.000 0.993 104 N HN 0.451 nan 8.380 nan 0.000 0.426 105 G N -0.473 108.233 108.800 -0.156 0.000 2.448 105 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 105 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 105 G C 0.859 175.758 174.900 -0.002 0.000 1.127 105 G CA 0.453 45.479 45.100 -0.124 0.000 0.766 105 G HN 0.327 nan 8.290 nan 0.000 0.552 106 Y N 0.250 120.542 120.300 -0.014 0.000 2.529 106 Y HA 0.310 4.859 4.550 -0.001 0.000 0.290 106 Y C 2.174 178.060 175.900 -0.022 0.000 1.177 106 Y CA -0.527 57.561 58.100 -0.020 0.000 1.305 106 Y CB -0.136 38.309 38.460 -0.025 0.000 1.047 106 Y HN 0.304 nan 8.280 nan 0.000 0.522 107 G N -1.426 107.440 108.800 0.111 0.000 2.159 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.227 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.227 107 G C 0.114 175.038 174.900 0.040 0.000 0.986 107 G CA -0.229 44.906 45.100 0.058 0.000 0.651 107 G HN 0.264 nan 8.290 nan 0.000 0.523 108 C N 0.286 119.612 119.300 0.044 0.000 2.520 108 C HA 0.625 5.084 4.460 -0.001 0.000 0.376 108 C C 1.084 176.072 174.990 -0.004 0.000 1.268 108 C CA -0.539 58.492 59.018 0.021 0.000 2.414 108 C CB 1.322 29.076 27.740 0.023 0.000 2.521 108 C HN 0.409 nan 8.230 nan 0.000 0.618 109 V N 3.021 122.931 119.914 -0.007 0.000 2.328 109 V HA 0.202 4.321 4.120 -0.001 0.000 0.278 109 V C 0.011 176.093 176.094 -0.021 0.000 1.021 109 V CA -0.287 62.004 62.300 -0.014 0.000 0.838 109 V CB 1.113 32.930 31.823 -0.009 0.000 0.999 109 V HN 0.694 nan 8.190 nan 0.000 0.447 110 V N 6.783 126.677 119.914 -0.033 0.000 2.381 110 V HA 0.014 4.133 4.120 -0.001 0.000 0.257 110 V C 1.445 177.529 176.094 -0.017 0.000 1.057 110 V CA 0.479 62.757 62.300 -0.036 0.000 1.013 110 V CB 1.073 32.859 31.823 -0.062 0.000 1.069 110 V HN 0.869 nan 8.190 nan 0.000 0.484 111 V N 1.604 121.512 119.914 -0.011 0.000 2.515 111 V HA 0.061 4.180 4.120 -0.001 0.000 0.250 111 V C 0.814 176.907 176.094 -0.003 0.000 1.058 111 V CA 1.347 63.639 62.300 -0.014 0.000 1.064 111 V CB -0.210 31.594 31.823 -0.032 0.000 0.675 111 V HN 0.734 nan 8.190 nan 0.000 0.461 112 E N -0.273 119.947 120.200 0.032 0.000 2.433 112 E HA 0.431 4.780 4.350 -0.001 0.000 0.273 112 E C -0.714 175.965 176.600 0.132 0.000 0.950 112 E CA -0.515 55.936 56.400 0.085 0.000 0.796 112 E CB 2.056 31.819 29.700 0.104 0.000 1.330 112 E HN 0.291 nan 8.360 nan 0.000 0.455 113 T N 3.127 117.759 114.554 0.130 0.000 2.902 113 T HA 0.177 4.526 4.350 -0.001 0.000 0.301 113 T C -2.263 172.495 174.700 0.098 0.000 1.012 113 T CA -0.699 61.446 62.100 0.075 0.000 1.151 113 T CB 0.161 69.057 68.868 0.048 0.000 0.946 113 T HN 0.058 nan 8.240 nan 0.000 0.542 114 P HA 0.143 nan 4.420 nan 0.000 0.266 114 P C -0.655 176.526 177.300 -0.199 0.000 1.195 114 P CA -0.572 62.488 63.100 -0.068 0.000 0.768 114 P CB 0.389 32.001 31.700 -0.146 0.000 0.838 115 L N 5.636 126.603 121.223 -0.426 0.000 2.260 115 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 115 L C -0.426 176.368 176.870 -0.128 0.000 1.057 115 L CA -0.198 54.360 54.840 -0.469 0.000 0.811 115 L CB -0.355 41.058 42.059 -1.076 0.000 1.184 115 L HN 0.249 nan 8.230 nan 0.000 0.429 116 I N 3.551 124.117 120.570 -0.008 0.000 2.509 116 I HA 0.808 4.977 4.170 -0.001 0.000 0.293 116 I C -1.279 175.016 176.117 0.298 0.000 1.020 116 I CA -0.852 60.580 61.300 0.220 0.000 1.088 116 I CB 2.101 40.221 38.000 0.200 0.000 1.267 116 I HN 0.274 nan 8.210 nan 0.000 0.430 117 V N 4.812 124.929 119.914 0.339 0.000 2.709 117 V HA 0.338 4.458 4.120 -0.001 0.000 0.308 117 V C -0.333 175.711 176.094 -0.083 0.000 1.062 117 V CA -0.520 61.868 62.300 0.147 0.000 0.901 117 V CB 1.902 33.760 31.823 0.058 0.000 1.003 117 V HN 0.884 nan 8.190 nan 0.000 0.425 118 Q N 4.664 124.269 119.800 -0.324 0.000 2.288 118 Q HA 0.286 4.625 4.340 -0.001 0.000 0.258 118 Q C 0.476 176.271 176.000 -0.341 0.000 0.957 118 Q CA 0.124 55.515 55.803 -0.688 0.000 0.919 118 Q CB 0.397 28.790 28.738 -0.576 0.000 1.185 118 Q HN 0.860 nan 8.270 nan 0.000 0.408 119 N N 1.938 120.440 118.700 -0.330 0.000 1.220 119 N HA -0.318 4.421 4.740 -0.001 0.000 0.114 119 N C -0.387 175.053 175.510 -0.117 0.000 0.835 119 N CA 1.274 54.215 53.050 -0.182 0.000 0.863 119 N CB -0.624 37.782 38.487 -0.135 0.000 0.992 119 N HN 0.826 nan 8.380 nan 0.000 0.632 120 E N 2.448 122.599 120.200 -0.082 0.000 2.373 120 E HA 0.090 4.439 4.350 -0.001 0.000 0.267 120 E C -1.530 175.041 176.600 -0.050 0.000 1.032 120 E CA -1.217 55.148 56.400 -0.059 0.000 0.889 120 E CB 0.749 30.420 29.700 -0.048 0.000 0.984 120 E HN 0.146 nan 8.360 nan 0.000 0.425 121 P HA -0.217 nan 4.420 nan 0.000 0.212 121 P C 0.128 177.413 177.300 -0.026 0.000 1.178 121 P CA 1.348 64.431 63.100 -0.027 0.000 0.915 121 P CB 0.153 31.839 31.700 -0.025 0.000 0.788 122 D N -1.137 119.247 120.400 -0.026 0.000 4.325 122 D HA -0.298 4.341 4.640 -0.001 0.000 0.358 122 D C 1.565 177.855 176.300 -0.017 0.000 0.492 122 D CA 2.396 56.383 54.000 -0.022 0.000 1.313 122 D CB -1.510 39.276 40.800 -0.024 0.000 0.677 122 D HN 0.491 nan 8.370 nan 0.000 0.315 123 E N 1.011 121.201 120.200 -0.016 0.000 2.208 123 E HA 0.104 4.453 4.350 -0.001 0.000 0.193 123 E C 1.548 178.144 176.600 -0.007 0.000 0.988 123 E CA 1.309 57.703 56.400 -0.010 0.000 0.828 123 E CB -0.069 29.626 29.700 -0.009 0.000 0.763 123 E HN 0.385 nan 8.360 nan 0.000 0.478 124 A N 1.057 123.872 122.820 -0.008 0.000 2.415 124 A HA 0.087 4.406 4.320 -0.001 0.000 0.248 124 A C 1.473 179.053 177.584 -0.006 0.000 1.299 124 A CA -0.271 51.764 52.037 -0.004 0.000 0.899 124 A CB -0.172 18.827 19.000 -0.001 0.000 0.997 124 A HN 0.191 nan 8.150 nan 0.000 0.506 125 E N -0.516 119.679 120.200 -0.010 0.000 2.070 125 E HA -0.296 4.053 4.350 -0.001 0.000 0.197 125 E C 1.983 178.579 176.600 -0.006 0.000 1.004 125 E CA 1.647 58.039 56.400 -0.012 0.000 0.805 125 E CB -0.011 29.681 29.700 -0.014 0.000 0.744 125 E HN 0.661 nan 8.360 nan 0.000 0.451 126 Q N 0.994 120.794 119.800 -0.001 0.000 2.124 126 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 126 Q C 1.421 177.430 176.000 0.015 0.000 0.977 126 Q CA 1.544 57.349 55.803 0.005 0.000 0.850 126 Q CB -0.050 28.691 28.738 0.006 0.000 0.901 126 Q HN 0.201 nan 8.270 nan 0.000 0.429 127 D N -0.966 119.443 120.400 0.015 0.000 2.123 127 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 127 D C 1.838 178.162 176.300 0.040 0.000 0.992 127 D CA 1.360 55.375 54.000 0.026 0.000 0.833 127 D CB -0.473 40.334 40.800 0.012 0.000 0.954 127 D HN 0.333 nan 8.370 nan 0.000 0.455 128 C N 0.568 119.876 119.300 0.014 0.000 2.432 128 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 128 C C 2.891 177.908 174.990 0.046 0.000 1.249 128 C CA -0.041 58.983 59.018 0.011 0.000 1.725 128 C CB -0.964 26.756 27.740 -0.033 0.000 2.028 128 C HN 0.337 nan 8.230 nan 0.000 0.477 129 I N 0.921 121.503 120.570 0.019 0.000 2.208 129 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 129 I C 2.585 178.719 176.117 0.029 0.000 1.097 129 I CA 1.426 62.733 61.300 0.011 0.000 1.363 129 I CB -0.611 37.389 38.000 0.000 0.000 1.051 129 I HN 0.356 nan 8.210 nan 0.000 0.413 130 E N 0.441 120.670 120.200 0.049 0.000 2.110 130 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 130 E C 2.000 178.654 176.600 0.089 0.000 0.988 130 E CA 1.227 57.659 56.400 0.054 0.000 0.804 130 E CB -0.455 29.279 29.700 0.056 0.000 0.745 130 E HN 0.437 nan 8.360 nan 0.000 0.458 131 F N 1.417 121.343 119.950 -0.040 0.000 2.134 131 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 131 F C 2.218 177.985 175.800 -0.055 0.000 1.097 131 F CA 1.746 59.719 58.000 -0.044 0.000 1.264 131 F CB -0.600 38.366 39.000 -0.056 0.000 1.001 131 F HN 0.023 nan 8.300 nan 0.000 0.479 132 G N 0.171 108.953 108.800 -0.030 0.000 2.418 132 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 132 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 132 G C 1.779 176.601 174.900 -0.130 0.000 1.158 132 G CA 0.807 45.831 45.100 -0.127 0.000 0.771 132 G HN 0.342 nan 8.290 nan 0.000 0.545 133 K N 0.385 120.740 120.400 -0.075 0.000 2.097 133 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 133 K C 2.536 179.085 176.600 -0.086 0.000 1.049 133 K CA 1.049 57.298 56.287 -0.063 0.000 0.933 133 K CB -0.115 32.367 32.500 -0.030 0.000 0.717 133 K HN 0.233 nan 8.250 nan 0.000 0.442 134 K N 0.781 121.113 120.400 -0.114 0.000 2.057 134 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 134 K C 2.106 178.602 176.600 -0.172 0.000 1.049 134 K CA 1.188 57.400 56.287 -0.126 0.000 0.931 134 K CB -0.136 32.291 32.500 -0.123 0.000 0.714 134 K HN 0.099 nan 8.250 nan 0.000 0.440 135 I N 1.021 121.428 120.570 -0.272 0.000 2.286 135 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 135 I C 2.388 178.423 176.117 -0.137 0.000 1.115 135 I CA 1.001 62.155 61.300 -0.243 0.000 1.392 135 I CB -0.322 37.488 38.000 -0.317 0.000 1.065 135 I HN 0.131 nan 8.210 nan 0.000 0.418 136 A N 0.387 123.138 122.820 -0.115 0.000 2.067 136 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 136 A C 1.863 179.413 177.584 -0.057 0.000 1.158 136 A CA 1.699 53.694 52.037 -0.071 0.000 0.661 136 A CB -0.702 18.263 19.000 -0.059 0.000 0.801 136 A HN 0.463 nan 8.150 nan 0.000 0.452 137 N N -0.615 118.047 118.700 -0.063 0.000 2.314 137 N HA 0.189 4.929 4.740 -0.001 0.000 0.200 137 N C 0.148 175.631 175.510 -0.044 0.000 1.135 137 N CA -0.016 53.006 53.050 -0.046 0.000 0.835 137 N CB -0.301 38.160 38.487 -0.042 0.000 0.989 137 N HN 0.490 nan 8.380 nan 0.000 0.478 138 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 -0.044 0.000 1.566 138 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494