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 1fln_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGPEV 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.373 121.822 120.400 0.081 0.000 2.464 2 K HA 0.794 5.113 4.320 -0.002 0.000 0.253 2 K C -1.646 175.051 176.600 0.162 0.000 0.933 2 K CA -0.644 55.709 56.287 0.111 0.000 0.801 2 K CB 2.917 35.481 32.500 0.107 0.000 1.271 2 K HN 0.521 nan 8.250 nan 0.000 0.430 3 I N 2.659 123.351 120.570 0.203 0.000 2.410 3 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 3 I C -0.770 175.574 176.117 0.378 0.000 1.009 3 I CA -1.135 60.354 61.300 0.315 0.000 1.111 3 I CB 1.878 40.052 38.000 0.290 0.000 1.262 3 I HN 0.178 nan 8.210 nan 0.000 0.443 4 V N 7.452 127.605 119.914 0.400 0.000 2.459 4 V HA 0.522 4.641 4.120 -0.002 0.000 0.295 4 V C -0.796 175.560 176.094 0.437 0.000 1.029 4 V CA -0.549 61.925 62.300 0.289 0.000 0.874 4 V CB 1.398 33.310 31.823 0.148 0.000 0.985 4 V HN 0.668 nan 8.190 nan 0.000 0.438 5 Y N 2.325 122.775 120.300 0.251 0.000 2.655 5 Y HA 0.797 5.347 4.550 -0.001 0.000 0.336 5 Y C -1.600 174.441 175.900 0.234 0.000 1.154 5 Y CA -2.058 56.179 58.100 0.228 0.000 1.055 5 Y CB 1.362 39.928 38.460 0.176 0.000 1.295 5 Y HN 0.613 nan 8.280 nan 0.000 0.465 6 W N 1.603 122.911 121.300 0.015 0.000 2.785 6 W HA 0.744 5.404 4.660 -0.001 0.000 0.333 6 W C -1.507 175.074 176.519 0.103 0.000 1.062 6 W CA -0.720 56.609 57.345 -0.027 0.000 1.233 6 W CB 2.334 31.786 29.460 -0.013 0.000 1.413 6 W HN 0.742 nan 8.180 nan 0.000 0.489 7 S N 3.019 118.167 115.700 -0.921 0.000 2.572 7 S HA 0.491 4.960 4.470 -0.002 0.000 0.274 7 S C 0.325 174.166 174.600 -1.265 0.000 1.150 7 S CA 0.009 57.777 58.200 -0.720 0.000 0.944 7 S CB 1.161 64.266 63.200 -0.159 0.000 1.071 7 S HN 0.863 nan 8.310 nan 0.000 0.479 8 G N 1.441 109.642 108.800 -0.999 0.000 2.545 8 G HA2 0.079 4.038 3.960 -0.002 0.000 0.212 8 G HA3 0.079 4.038 3.960 -0.002 0.000 0.212 8 G C 1.075 175.838 174.900 -0.227 0.000 1.144 8 G CA 0.999 45.762 45.100 -0.561 0.000 0.813 8 G HN 0.916 nan 8.290 nan 0.000 0.531 9 T N -4.587 109.863 114.554 -0.173 0.000 3.004 9 T HA 0.437 4.786 4.350 -0.002 0.000 0.266 9 T C 1.581 176.223 174.700 -0.097 0.000 0.986 9 T CA 0.939 62.980 62.100 -0.098 0.000 0.902 9 T CB 0.745 69.581 68.868 -0.054 0.000 1.118 9 T HN 1.293 nan 8.240 nan 0.000 0.522 10 G N 1.431 110.157 108.800 -0.123 0.000 2.192 10 G HA2 -0.261 3.699 3.960 -0.002 0.000 0.193 10 G HA3 -0.261 3.699 3.960 -0.002 0.000 0.193 10 G C 0.721 175.571 174.900 -0.083 0.000 0.999 10 G CA 0.240 45.283 45.100 -0.095 0.000 0.659 10 G HN 0.529 nan 8.290 nan 0.000 0.503 11 N N 0.085 118.739 118.700 -0.077 0.000 2.080 11 N HA -0.054 4.685 4.740 -0.002 0.000 0.189 11 N C 2.128 177.622 175.510 -0.026 0.000 1.036 11 N CA 1.716 54.733 53.050 -0.055 0.000 0.846 11 N CB -0.163 38.289 38.487 -0.059 0.000 1.015 11 N HN 0.325 nan 8.380 nan 0.000 0.423 12 T N 0.593 115.142 114.554 -0.008 0.000 2.867 12 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 12 T C 1.628 176.317 174.700 -0.018 0.000 1.057 12 T CA 0.830 62.976 62.100 0.076 0.000 1.136 12 T CB -0.125 68.797 68.868 0.090 0.000 0.874 12 T HN 0.319 nan 8.240 nan 0.000 0.466 13 E N 0.900 121.000 120.200 -0.166 0.000 2.077 13 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 13 E C 2.183 178.609 176.600 -0.290 0.000 0.989 13 E CA 1.147 57.283 56.400 -0.440 0.000 0.800 13 E CB 0.002 29.572 29.700 -0.216 0.000 0.746 13 E HN 0.175 nan 8.360 nan 0.000 0.452 14 K N 0.546 120.858 120.400 -0.147 0.000 2.057 14 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 14 K C 2.034 178.573 176.600 -0.101 0.000 1.050 14 K CA 1.584 57.807 56.287 -0.106 0.000 0.935 14 K CB -0.195 32.263 32.500 -0.070 0.000 0.715 14 K HN 0.155 nan 8.250 nan 0.000 0.439 15 M N -0.177 119.385 119.600 -0.064 0.000 2.108 15 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 15 M C 2.235 178.410 176.300 -0.209 0.000 1.066 15 M CA 1.832 57.088 55.300 -0.072 0.000 1.107 15 M CB -0.471 32.175 32.600 0.077 0.000 1.356 15 M HN 0.287 nan 8.290 nan 0.000 0.406 16 A N 0.415 123.122 122.820 -0.188 0.000 1.883 16 A HA -0.208 4.112 4.320 -0.002 0.000 0.217 16 A C 1.921 179.386 177.584 -0.199 0.000 1.186 16 A CA 1.967 53.850 52.037 -0.257 0.000 0.624 16 A CB -0.778 18.059 19.000 -0.271 0.000 0.822 16 A HN 0.556 nan 8.150 nan 0.000 0.444 17 E N -0.317 119.779 120.200 -0.172 0.000 2.077 17 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 17 E C 1.947 178.495 176.600 -0.088 0.000 0.989 17 E CA 1.245 57.581 56.400 -0.107 0.000 0.800 17 E CB -0.291 29.354 29.700 -0.091 0.000 0.746 17 E HN 0.646 nan 8.360 nan 0.000 0.452 18 L N 0.501 121.665 121.223 -0.099 0.000 2.109 18 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 18 L C 2.389 179.214 176.870 -0.076 0.000 1.086 18 L CA 0.754 55.549 54.840 -0.075 0.000 0.760 18 L CB -0.256 41.763 42.059 -0.068 0.000 0.910 18 L HN 0.149 nan 8.230 nan 0.000 0.437 19 I N -0.091 120.404 120.570 -0.124 0.000 2.252 19 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 19 I C 2.798 178.868 176.117 -0.079 0.000 1.102 19 I CA 1.124 62.360 61.300 -0.107 0.000 1.385 19 I CB -0.432 37.428 38.000 -0.233 0.000 1.064 19 I HN 0.196 nan 8.210 nan 0.000 0.414 20 A N 0.834 123.608 122.820 -0.077 0.000 1.902 20 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 20 A C 2.376 179.941 177.584 -0.032 0.000 1.181 20 A CA 2.001 54.015 52.037 -0.040 0.000 0.623 20 A CB -0.558 18.428 19.000 -0.024 0.000 0.818 20 A HN 0.372 nan 8.150 nan 0.000 0.443 21 K N -0.538 119.841 120.400 -0.036 0.000 2.063 21 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 21 K C 1.982 178.567 176.600 -0.025 0.000 1.048 21 K CA 1.603 57.874 56.287 -0.027 0.000 0.928 21 K CB -0.578 31.905 32.500 -0.028 0.000 0.713 21 K HN 0.373 nan 8.250 nan 0.000 0.442 22 G N 1.156 109.939 108.800 -0.029 0.000 2.418 22 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 22 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 22 G C 1.491 176.372 174.900 -0.032 0.000 1.158 22 G CA 0.937 46.021 45.100 -0.026 0.000 0.771 22 G HN 0.285 nan 8.290 nan 0.000 0.545 23 I N 0.446 120.994 120.570 -0.037 0.000 2.252 23 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 23 I C 2.639 178.742 176.117 -0.023 0.000 1.102 23 I CA 0.718 61.997 61.300 -0.036 0.000 1.385 23 I CB -0.168 37.811 38.000 -0.035 0.000 1.064 23 I HN 0.142 nan 8.210 nan 0.000 0.414 24 I N 0.609 121.168 120.570 -0.018 0.000 2.226 24 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 24 I C 2.370 178.480 176.117 -0.013 0.000 1.100 24 I CA 1.515 62.808 61.300 -0.012 0.000 1.374 24 I CB -0.441 37.554 38.000 -0.010 0.000 1.057 24 I HN 0.247 nan 8.210 nan 0.000 0.413 25 E N 0.427 120.618 120.200 -0.015 0.000 2.204 25 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 25 E C 2.064 178.656 176.600 -0.014 0.000 0.990 25 E CA 1.182 57.575 56.400 -0.013 0.000 0.821 25 E CB -0.067 29.625 29.700 -0.013 0.000 0.750 25 E HN 0.378 nan 8.360 nan 0.000 0.477 26 S N -0.749 114.940 115.700 -0.017 0.000 2.607 26 S HA 0.060 4.529 4.470 -0.002 0.000 0.224 26 S C 1.329 175.920 174.600 -0.015 0.000 0.969 26 S CA 0.609 58.798 58.200 -0.018 0.000 0.927 26 S CB 0.498 63.683 63.200 -0.025 0.000 0.772 26 S HN 0.537 nan 8.310 nan 0.000 0.533 27 G N 1.195 109.988 108.800 -0.012 0.000 2.159 27 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.227 27 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.227 27 G C -0.137 174.759 174.900 -0.008 0.000 0.986 27 G CA -0.265 44.830 45.100 -0.009 0.000 0.651 27 G HN 0.458 nan 8.290 nan 0.000 0.523 28 K N 0.152 120.547 120.400 -0.010 0.000 2.166 28 K HA 0.539 4.859 4.320 -0.002 0.000 0.245 28 K C -0.659 175.939 176.600 -0.003 0.000 0.967 28 K CA -0.761 55.522 56.287 -0.007 0.000 0.863 28 K CB 1.599 34.093 32.500 -0.010 0.000 1.107 28 K HN 0.173 nan 8.250 nan 0.000 0.436 29 D N 0.627 121.028 120.400 0.002 0.000 2.283 29 D HA 0.394 5.033 4.640 -0.002 0.000 0.248 29 D C -1.502 174.804 176.300 0.011 0.000 1.072 29 D CA -0.435 53.569 54.000 0.007 0.000 0.929 29 D CB 1.269 42.074 40.800 0.009 0.000 1.182 29 D HN 0.150 nan 8.370 nan 0.000 0.433 30 V N 2.366 122.290 119.914 0.017 0.000 3.077 30 V HA 0.473 4.592 4.120 -0.002 0.000 0.299 30 V C -1.825 174.292 176.094 0.038 0.000 1.276 30 V CA -0.699 61.617 62.300 0.027 0.000 0.993 30 V CB 2.089 33.924 31.823 0.021 0.000 1.076 30 V HN 0.796 nan 8.190 nan 0.000 0.434 31 N N 2.072 120.806 118.700 0.055 0.000 2.314 31 N HA 0.693 5.432 4.740 -0.002 0.000 0.294 31 N C -0.994 174.578 175.510 0.103 0.000 1.029 31 N CA -0.531 52.559 53.050 0.067 0.000 0.845 31 N CB 2.140 40.663 38.487 0.060 0.000 1.321 31 N HN 0.825 nan 8.380 nan 0.000 0.481 32 T N -0.501 114.127 114.554 0.122 0.000 2.799 32 T HA 0.680 5.029 4.350 -0.002 0.000 0.286 32 T C -0.171 174.665 174.700 0.227 0.000 0.973 32 T CA -0.566 61.660 62.100 0.210 0.000 1.035 32 T CB 0.090 69.078 68.868 0.199 0.000 0.932 32 T HN 0.303 nan 8.240 nan 0.000 0.469 33 I N 3.228 123.940 120.570 0.236 0.000 2.466 33 I HA 0.348 4.517 4.170 -0.002 0.000 0.289 33 I C 0.263 176.304 176.117 -0.127 0.000 1.026 33 I CA -0.991 60.356 61.300 0.078 0.000 1.078 33 I CB 1.867 39.885 38.000 0.031 0.000 1.249 33 I HN 0.679 nan 8.210 nan 0.000 0.429 34 N N 4.129 122.658 118.700 -0.285 0.000 2.518 34 N HA 0.025 4.764 4.740 -0.002 0.000 0.266 34 N C 1.077 176.372 175.510 -0.358 0.000 1.196 34 N CA 0.182 52.855 53.050 -0.627 0.000 0.947 34 N CB 1.931 40.187 38.487 -0.385 0.000 1.098 34 N HN 0.586 nan 8.380 nan 0.000 0.450 35 V N 3.500 123.218 119.914 -0.327 0.000 2.453 35 V HA -0.265 3.854 4.120 -0.002 0.000 0.252 35 V C 2.278 178.246 176.094 -0.210 0.000 1.068 35 V CA 2.787 64.910 62.300 -0.295 0.000 1.070 35 V CB -0.662 31.083 31.823 -0.130 0.000 0.664 35 V HN 0.866 nan 8.190 nan 0.000 0.461 36 S N -0.879 114.764 115.700 -0.096 0.000 2.447 36 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 36 S C 1.277 175.840 174.600 -0.062 0.000 1.006 36 S CA 1.268 59.441 58.200 -0.046 0.000 0.957 36 S CB -0.297 62.905 63.200 0.004 0.000 0.773 36 S HN 0.740 nan 8.310 nan 0.000 0.507 37 D N 1.757 122.105 120.400 -0.088 0.000 2.402 37 D HA 0.217 4.856 4.640 -0.002 0.000 0.216 37 D C 0.610 176.872 176.300 -0.063 0.000 1.128 37 D CA 0.015 53.979 54.000 -0.060 0.000 0.833 37 D CB 0.841 41.614 40.800 -0.046 0.000 0.971 37 D HN 0.504 nan 8.370 nan 0.000 0.503 38 V N -0.449 119.401 119.914 -0.106 0.000 2.881 38 V HA 0.307 4.426 4.120 -0.002 0.000 0.303 38 V C 0.331 176.411 176.094 -0.023 0.000 1.070 38 V CA -0.789 61.461 62.300 -0.083 0.000 1.074 38 V CB 1.755 33.472 31.823 -0.176 0.000 1.012 38 V HN -0.039 nan 8.190 nan 0.000 0.482 39 N N 3.248 121.955 118.700 0.012 0.000 2.518 39 N HA 0.251 4.990 4.740 -0.002 0.000 0.254 39 N C 0.753 176.300 175.510 0.061 0.000 0.979 39 N CA -0.656 52.413 53.050 0.032 0.000 0.930 39 N CB 1.436 39.938 38.487 0.025 0.000 1.152 39 N HN 0.678 nan 8.380 nan 0.000 0.505 40 I N 2.446 123.066 120.570 0.083 0.000 2.194 40 I HA -0.290 3.879 4.170 -0.002 0.000 0.246 40 I C 1.537 177.694 176.117 0.067 0.000 1.093 40 I CA 1.309 62.674 61.300 0.107 0.000 1.355 40 I CB -0.760 37.293 38.000 0.088 0.000 1.046 40 I HN 0.568 nan 8.210 nan 0.000 0.413 41 D N 0.779 121.206 120.400 0.044 0.000 2.097 41 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 41 D C 2.044 178.364 176.300 0.034 0.000 0.989 41 D CA 1.334 55.353 54.000 0.031 0.000 0.827 41 D CB -0.188 40.625 40.800 0.021 0.000 0.966 41 D HN 0.503 nan 8.370 nan 0.000 0.456 42 E N 0.191 120.414 120.200 0.038 0.000 2.106 42 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 42 E C 2.114 178.744 176.600 0.050 0.000 0.984 42 E CA 0.126 56.548 56.400 0.038 0.000 0.806 42 E CB -0.019 29.702 29.700 0.035 0.000 0.750 42 E HN 0.068 nan 8.360 nan 0.000 0.458 43 L N 0.754 122.017 121.223 0.068 0.000 2.093 43 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 43 L C 1.847 178.764 176.870 0.078 0.000 1.085 43 L CA 1.484 56.378 54.840 0.091 0.000 0.755 43 L CB -0.118 42.026 42.059 0.142 0.000 0.904 43 L HN 0.114 nan 8.230 nan 0.000 0.435 44 L N -0.215 121.044 121.223 0.059 0.000 2.549 44 L HA -0.092 4.247 4.340 -0.002 0.000 0.229 44 L C 1.637 178.525 176.870 0.031 0.000 1.158 44 L CA 0.250 55.113 54.840 0.039 0.000 0.842 44 L CB -0.704 41.367 42.059 0.021 0.000 0.952 44 L HN 0.362 nan 8.230 nan 0.000 0.452 45 N N -0.547 118.173 118.700 0.033 0.000 2.463 45 N HA -0.023 4.716 4.740 -0.002 0.000 0.181 45 N C 0.499 176.025 175.510 0.028 0.000 1.078 45 N CA 0.461 53.526 53.050 0.026 0.000 0.902 45 N CB 0.200 38.702 38.487 0.024 0.000 0.970 45 N HN 0.274 nan 8.380 nan 0.000 0.451 46 E N 0.675 120.898 120.200 0.038 0.000 2.373 46 E HA -0.036 4.313 4.350 -0.002 0.000 0.267 46 E C 0.453 177.073 176.600 0.032 0.000 1.032 46 E CA 0.034 56.458 56.400 0.040 0.000 0.889 46 E CB 1.256 30.990 29.700 0.057 0.000 0.984 46 E HN 0.134 nan 8.360 nan 0.000 0.425 47 D N 1.860 122.275 120.400 0.025 0.000 2.194 47 D HA -0.003 4.636 4.640 -0.002 0.000 0.204 47 D C 0.083 176.395 176.300 0.020 0.000 0.964 47 D CA 0.776 54.786 54.000 0.017 0.000 0.846 47 D CB 0.357 41.162 40.800 0.009 0.000 0.962 47 D HN 0.325 nan 8.370 nan 0.000 0.490 48 I N 1.462 122.048 120.570 0.027 0.000 2.466 48 I HA 0.240 4.409 4.170 -0.002 0.000 0.289 48 I C -0.761 175.394 176.117 0.063 0.000 1.026 48 I CA -0.823 60.496 61.300 0.031 0.000 1.078 48 I CB 2.240 40.247 38.000 0.011 0.000 1.249 48 I HN -0.155 nan 8.210 nan 0.000 0.429 49 L N 7.015 128.287 121.223 0.081 0.000 2.264 49 L HA 0.529 4.868 4.340 -0.002 0.000 0.289 49 L C -0.426 176.548 176.870 0.173 0.000 1.044 49 L CA -0.477 54.444 54.840 0.134 0.000 0.807 49 L CB 1.111 43.251 42.059 0.135 0.000 1.192 49 L HN 0.466 nan 8.230 nan 0.000 0.425 50 I N 5.386 126.097 120.570 0.235 0.000 2.328 50 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 50 I C -0.465 175.940 176.117 0.480 0.000 1.012 50 I CA -0.233 61.269 61.300 0.336 0.000 1.195 50 I CB 1.066 39.242 38.000 0.293 0.000 1.350 50 I HN 0.400 nan 8.210 nan 0.000 0.464 51 L N 6.012 127.522 121.223 0.479 0.000 2.362 51 L HA 0.860 5.199 4.340 -0.002 0.000 0.275 51 L C 0.197 177.136 176.870 0.115 0.000 0.998 51 L CA -0.607 54.526 54.840 0.489 0.000 0.820 51 L CB 1.978 44.412 42.059 0.624 0.000 1.270 51 L HN 0.636 nan 8.230 nan 0.000 0.415 52 G N 0.797 109.446 108.800 -0.251 0.000 2.638 52 G HA2 0.629 4.588 3.960 -0.002 0.000 0.302 52 G HA3 0.629 4.588 3.960 -0.002 0.000 0.302 52 G C -1.910 172.657 174.900 -0.555 0.000 1.365 52 G CA -0.486 43.961 45.100 -1.088 0.000 0.987 52 G HN 0.693 nan 8.290 nan 0.000 0.495 53 C N 1.655 120.693 119.300 -0.437 0.000 3.113 53 C HA 0.714 5.173 4.460 -0.002 0.000 0.376 53 C C 0.459 175.481 174.990 0.053 0.000 1.077 53 C CA -0.361 58.427 59.018 -0.384 0.000 1.253 53 C CB 0.636 27.666 27.740 -1.185 0.000 1.637 53 C HN 1.235 nan 8.230 nan 0.000 0.535 54 S N 3.894 119.625 115.700 0.052 0.000 2.600 54 S HA 0.618 5.087 4.470 -0.002 0.000 0.265 54 S C 0.286 174.570 174.600 -0.528 0.000 1.325 54 S CA 0.121 58.257 58.200 -0.108 0.000 1.002 54 S CB 0.996 64.165 63.200 -0.052 0.000 0.921 54 S HN 1.932 nan 8.310 nan 0.000 0.554 55 A N 2.758 124.845 122.820 -1.222 0.000 2.404 55 A HA 0.563 4.882 4.320 -0.002 0.000 0.273 55 A C 0.110 177.274 177.584 -0.700 0.000 1.144 55 A CA -0.368 50.721 52.037 -1.581 0.000 0.806 55 A CB -0.412 17.552 19.000 -1.726 0.000 1.080 55 A HN 0.746 nan 8.150 nan 0.000 0.509 56 M N 1.486 120.816 119.600 -0.450 0.000 2.796 56 M HA 0.571 5.050 4.480 -0.002 0.000 0.303 56 M C 1.177 177.389 176.300 -0.146 0.000 1.240 56 M CA 0.425 55.576 55.300 -0.248 0.000 0.831 56 M CB 0.914 33.376 32.600 -0.230 0.000 1.750 56 M HN 1.279 nan 8.290 nan 0.000 0.484 57 G N 2.307 111.067 108.800 -0.067 0.000 2.632 57 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.322 57 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.322 57 G C -2.092 172.832 174.900 0.040 0.000 1.326 57 G CA -0.241 44.856 45.100 -0.004 0.000 0.986 57 G HN 0.588 nan 8.290 nan 0.000 0.541 58 P HA 0.327 nan 4.420 nan 0.000 0.225 58 P C -0.498 176.838 177.300 0.061 0.000 1.830 58 P CA 0.016 63.162 63.100 0.077 0.000 1.051 58 P CB 0.326 32.062 31.700 0.060 0.000 1.929 59 E N -0.659 119.562 120.200 0.034 0.000 2.246 59 E HA -0.125 4.224 4.350 -0.002 0.000 0.211 59 E C 0.259 176.917 176.600 0.098 0.000 1.278 59 E CA 0.748 57.173 56.400 0.042 0.000 0.694 59 E CB -1.662 28.098 29.700 0.098 0.000 1.166 59 E HN 0.475 nan 8.360 nan 0.000 0.370 60 V N -3.674 116.264 119.914 0.041 0.000 3.167 60 V HA 0.637 4.756 4.120 -0.002 0.000 0.310 60 V C 0.700 176.821 176.094 0.046 0.000 1.207 60 V CA -1.348 60.993 62.300 0.068 0.000 1.059 60 V CB 2.072 33.905 31.823 0.016 0.000 1.079 60 V HN 0.134 nan 8.190 nan 0.000 0.446 61 L N 1.185 122.428 121.223 0.034 0.000 2.452 61 L HA 0.363 4.702 4.340 -0.002 0.000 0.267 61 L C 0.902 177.702 176.870 -0.117 0.000 1.188 61 L CA -0.076 54.748 54.840 -0.026 0.000 0.821 61 L CB 0.452 42.489 42.059 -0.036 0.000 1.102 61 L HN 0.815 nan 8.230 nan 0.000 0.470 62 E N 2.006 122.060 120.200 -0.243 0.000 2.558 62 E HA -0.093 4.256 4.350 -0.002 0.000 0.255 62 E C 0.397 176.815 176.600 -0.302 0.000 0.968 62 E CA 0.376 56.494 56.400 -0.469 0.000 0.939 62 E CB 0.787 29.816 29.700 -1.119 0.000 0.921 62 E HN 0.563 nan 8.360 nan 0.000 0.477 63 E N 2.032 122.075 120.200 -0.261 0.000 2.158 63 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 63 E C 1.796 178.314 176.600 -0.136 0.000 0.982 63 E CA 1.234 57.543 56.400 -0.153 0.000 0.823 63 E CB 0.077 29.714 29.700 -0.106 0.000 0.766 63 E HN 0.596 nan 8.360 nan 0.000 0.468 64 S N 0.280 115.871 115.700 -0.181 0.000 2.446 64 S HA -0.028 4.441 4.470 -0.002 0.000 0.225 64 S C 1.630 176.177 174.600 -0.088 0.000 1.016 64 S CA 0.653 58.787 58.200 -0.111 0.000 0.943 64 S CB 0.121 63.271 63.200 -0.083 0.000 0.786 64 S HN 0.195 nan 8.310 nan 0.000 0.508 65 E N -0.927 119.186 120.200 -0.145 0.000 2.564 65 E HA 0.273 4.622 4.350 -0.002 0.000 0.203 65 E C 1.431 178.039 176.600 0.014 0.000 0.867 65 E CA -0.017 56.353 56.400 -0.050 0.000 1.250 65 E CB -0.338 29.370 29.700 0.014 0.000 1.215 65 E HN 0.398 nan 8.360 nan 0.000 0.566 66 F N 2.828 122.671 119.950 -0.180 0.000 2.113 66 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 66 F C 2.462 178.299 175.800 0.063 0.000 1.103 66 F CA 1.970 59.969 58.000 -0.002 0.000 1.248 66 F CB 0.205 39.164 39.000 -0.067 0.000 0.999 66 F HN -0.052 nan 8.300 nan 0.000 0.475 67 E N 0.476 120.723 120.200 0.078 0.000 2.038 67 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 67 E C -0.609 175.968 176.600 -0.037 0.000 1.000 67 E CA 1.978 58.380 56.400 0.005 0.000 0.803 67 E CB -1.462 28.232 29.700 -0.010 0.000 0.750 67 E HN 0.207 nan 8.360 nan 0.000 0.448 68 P HA -0.099 nan 4.420 nan 0.000 0.218 68 P C 1.130 178.418 177.300 -0.019 0.000 1.148 68 P CA 1.162 64.251 63.100 -0.019 0.000 0.822 68 P CB -0.223 31.477 31.700 -0.001 0.000 0.784 69 F N 0.321 120.167 119.950 -0.174 0.000 2.102 69 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 69 F C 1.844 177.516 175.800 -0.214 0.000 1.105 69 F CA 1.416 59.290 58.000 -0.210 0.000 1.239 69 F CB -0.863 37.953 39.000 -0.307 0.000 0.991 69 F HN -0.250 nan 8.300 nan 0.000 0.474 70 I N 0.815 121.051 120.570 -0.556 0.000 2.226 70 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 70 I C 2.391 178.329 176.117 -0.298 0.000 1.100 70 I CA 1.644 62.645 61.300 -0.498 0.000 1.374 70 I CB -1.479 36.413 38.000 -0.181 0.000 1.057 70 I HN 0.262 nan 8.210 nan 0.000 0.413 71 E N 1.266 121.353 120.200 -0.187 0.000 2.110 71 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 71 E C 2.117 178.590 176.600 -0.212 0.000 0.988 71 E CA 1.537 57.843 56.400 -0.158 0.000 0.804 71 E CB -0.170 29.482 29.700 -0.080 0.000 0.745 71 E HN 0.475 nan 8.360 nan 0.000 0.458 72 E N 0.030 120.109 120.200 -0.200 0.000 2.077 72 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 72 E C 2.088 178.558 176.600 -0.216 0.000 0.989 72 E CA 1.651 57.951 56.400 -0.167 0.000 0.800 72 E CB -0.302 29.343 29.700 -0.092 0.000 0.746 72 E HN 0.606 nan 8.360 nan 0.000 0.452 73 I N -0.884 119.490 120.570 -0.326 0.000 3.251 73 I HA -0.011 4.158 4.170 -0.002 0.000 0.277 73 I C 2.166 178.100 176.117 -0.306 0.000 1.268 73 I CA 0.727 61.850 61.300 -0.295 0.000 1.449 73 I CB -0.211 37.567 38.000 -0.370 0.000 1.083 73 I HN 0.004 nan 8.210 nan 0.000 0.464 74 S N 2.113 117.556 115.700 -0.428 0.000 2.380 74 S HA -0.275 4.194 4.470 -0.002 0.000 0.229 74 S C 2.044 176.317 174.600 -0.544 0.000 1.043 74 S CA 2.230 59.984 58.200 -0.743 0.000 1.038 74 S CB -1.722 60.746 63.200 -1.219 0.000 0.872 74 S HN 0.732 nan 8.310 nan 0.000 0.456 75 T N 0.103 114.451 114.554 -0.343 0.000 3.085 75 T HA 0.149 4.498 4.350 -0.002 0.000 0.263 75 T C 1.130 175.750 174.700 -0.134 0.000 1.127 75 T CA 0.564 62.539 62.100 -0.208 0.000 1.103 75 T CB -0.360 68.417 68.868 -0.152 0.000 0.921 75 T HN 0.761 nan 8.240 nan 0.000 0.510 76 K N 1.581 121.901 120.400 -0.133 0.000 2.758 76 K HA 0.370 4.689 4.320 -0.002 0.000 0.208 76 K C 0.881 177.444 176.600 -0.061 0.000 1.091 76 K CA -0.227 56.012 56.287 -0.081 0.000 1.059 76 K CB -0.078 32.381 32.500 -0.068 0.000 0.801 76 K HN 0.587 nan 8.250 nan 0.000 0.470 77 I N -3.214 117.320 120.570 -0.060 0.000 4.225 77 I HA 0.199 4.368 4.170 -0.002 0.000 0.327 77 I C 0.157 176.277 176.117 0.005 0.000 1.422 77 I CA -0.681 60.605 61.300 -0.023 0.000 1.150 77 I CB 0.947 38.935 38.000 -0.020 0.000 1.192 77 I HN -0.061 nan 8.210 nan 0.000 0.440 78 S N 1.950 117.651 115.700 0.002 0.000 2.546 78 S HA 0.360 4.829 4.470 -0.002 0.000 0.290 78 S C 1.502 176.108 174.600 0.011 0.000 1.290 78 S CA 1.321 59.531 58.200 0.017 0.000 1.069 78 S CB 0.174 63.380 63.200 0.011 0.000 0.846 78 S HN 0.995 nan 8.310 nan 0.000 0.495 79 G N 3.969 112.777 108.800 0.013 0.000 2.205 79 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.261 79 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.261 79 G C 0.086 174.990 174.900 0.007 0.000 0.980 79 G CA 0.369 45.473 45.100 0.007 0.000 0.632 79 G HN 0.697 nan 8.290 nan 0.000 0.533 80 K N 0.764 121.170 120.400 0.010 0.000 2.154 80 K HA 0.412 4.731 4.320 -0.002 0.000 0.264 80 K C 0.382 176.988 176.600 0.010 0.000 1.008 80 K CA -0.290 56.004 56.287 0.012 0.000 0.937 80 K CB 0.786 33.296 32.500 0.017 0.000 1.002 80 K HN 0.193 nan 8.250 nan 0.000 0.469 81 K N 1.488 121.893 120.400 0.009 0.000 2.174 81 K HA 0.294 4.613 4.320 -0.002 0.000 0.275 81 K C -0.332 176.275 176.600 0.012 0.000 1.015 81 K CA -0.635 55.654 56.287 0.003 0.000 0.933 81 K CB 1.244 33.742 32.500 -0.004 0.000 1.025 81 K HN 0.364 nan 8.250 nan 0.000 0.463 82 V N -1.706 118.211 119.914 0.006 0.000 2.925 82 V HA 0.869 4.988 4.120 -0.002 0.000 0.311 82 V C -1.207 174.902 176.094 0.024 0.000 1.104 82 V CA -1.039 61.274 62.300 0.021 0.000 0.954 82 V CB 1.790 33.611 31.823 -0.003 0.000 1.022 82 V HN 0.813 nan 8.190 nan 0.000 0.427 83 A N 4.635 127.505 122.820 0.084 0.000 2.356 83 A HA 0.935 5.254 4.320 -0.002 0.000 0.310 83 A C -0.943 176.818 177.584 0.294 0.000 1.075 83 A CA -0.709 51.428 52.037 0.167 0.000 0.746 83 A CB 1.291 20.334 19.000 0.071 0.000 1.221 83 A HN 1.066 nan 8.150 nan 0.000 0.443 84 L N 2.287 123.680 121.223 0.283 0.000 2.342 84 L HA 0.898 5.237 4.340 -0.002 0.000 0.271 84 L C -0.527 176.521 176.870 0.296 0.000 1.008 84 L CA -0.705 54.237 54.840 0.171 0.000 0.818 84 L CB 1.685 43.599 42.059 -0.241 0.000 1.296 84 L HN 0.852 nan 8.230 nan 0.000 0.427 85 F N -0.444 119.571 119.950 0.108 0.000 2.711 85 F HA 0.994 5.520 4.527 -0.002 0.000 0.313 85 F C -0.329 175.572 175.800 0.167 0.000 1.141 85 F CA -0.841 57.172 58.000 0.021 0.000 0.941 85 F CB 1.837 40.819 39.000 -0.031 0.000 1.349 85 F HN 0.619 nan 8.300 nan 0.000 0.464 86 G N 0.233 109.232 108.800 0.332 0.000 2.358 86 G HA2 0.464 4.423 3.960 -0.002 0.000 0.301 86 G HA3 0.464 4.423 3.960 -0.002 0.000 0.301 86 G C -2.167 173.012 174.900 0.464 0.000 1.539 86 G CA -0.389 44.931 45.100 0.366 0.000 0.893 86 G HN 0.938 nan 8.290 nan 0.000 0.636 87 S N -0.808 115.060 115.700 0.280 0.000 2.617 87 S HA 0.916 5.385 4.470 -0.002 0.000 0.283 87 S C -0.493 174.108 174.600 0.000 0.000 1.189 87 S CA -0.418 57.873 58.200 0.151 0.000 1.036 87 S CB 0.842 64.049 63.200 0.012 0.000 1.014 87 S HN 1.589 nan 8.310 nan 0.000 0.522 88 Y N -0.115 120.043 120.300 -0.238 0.000 2.689 88 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 88 Y C 0.435 176.124 175.900 -0.351 0.000 1.190 88 Y CA -0.605 57.197 58.100 -0.497 0.000 1.063 88 Y CB 0.634 38.751 38.460 -0.572 0.000 1.294 88 Y HN 0.607 nan 8.280 nan 0.000 0.466 89 G N 0.055 108.580 108.800 -0.458 0.000 2.495 89 G HA2 0.103 4.062 3.960 -0.002 0.000 0.219 89 G HA3 0.103 4.062 3.960 -0.002 0.000 0.219 89 G C 0.078 174.902 174.900 -0.128 0.000 1.875 89 G CA 0.025 44.900 45.100 -0.376 0.000 0.757 89 G HN 0.944 nan 8.290 nan 0.000 0.682 90 W N 1.491 122.812 121.300 0.035 0.000 3.114 90 W HA 0.573 5.231 4.660 -0.003 0.000 0.279 90 W C 1.028 177.625 176.519 0.131 0.000 1.277 90 W CA -0.291 57.092 57.345 0.063 0.000 1.630 90 W CB -0.416 29.060 29.460 0.026 0.000 1.087 90 W HN 0.342 nan 8.180 nan 0.000 0.637 91 G N 1.564 110.411 108.800 0.078 0.000 2.508 91 G HA2 0.267 4.227 3.960 -0.002 0.000 0.278 91 G HA3 0.267 4.227 3.960 -0.002 0.000 0.278 91 G C -0.429 174.585 174.900 0.189 0.000 1.389 91 G CA 0.199 45.385 45.100 0.144 0.000 1.050 91 G HN 0.193 nan 8.290 nan 0.000 0.522 92 D N -3.468 116.968 120.400 0.059 0.000 2.720 92 D HA 0.351 4.990 4.640 -0.002 0.000 0.285 92 D C 1.079 177.277 176.300 -0.169 0.000 1.359 92 D CA 0.245 54.237 54.000 -0.013 0.000 0.818 92 D CB 0.031 40.862 40.800 0.052 0.000 1.108 92 D HN 1.159 nan 8.370 nan 0.000 0.474 93 G N 1.008 109.663 108.800 -0.242 0.000 2.141 93 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.231 93 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.231 93 G C 1.034 175.934 174.900 0.001 0.000 0.984 93 G CA 0.445 45.469 45.100 -0.126 0.000 0.660 93 G HN 0.485 nan 8.290 nan 0.000 0.525 94 K N 0.331 120.788 120.400 0.094 0.000 2.032 94 K HA -0.113 4.206 4.320 -0.002 0.000 0.209 94 K C 2.166 178.835 176.600 0.114 0.000 1.048 94 K CA 2.430 58.765 56.287 0.080 0.000 0.927 94 K CB -0.674 31.881 32.500 0.092 0.000 0.712 94 K HN 0.885 nan 8.250 nan 0.000 0.441 95 W N -0.096 121.156 121.300 -0.081 0.000 2.350 95 W HA -0.194 4.465 4.660 -0.002 0.000 0.289 95 W C 1.692 178.214 176.519 0.005 0.000 1.215 95 W CA 1.007 58.319 57.345 -0.055 0.000 1.236 95 W CB -0.355 29.052 29.460 -0.090 0.000 1.130 95 W HN 0.155 nan 8.180 nan 0.000 0.541 96 M N 1.494 120.494 119.600 -1.000 0.000 2.288 96 M HA 0.077 4.556 4.480 -0.002 0.000 0.266 96 M C 2.223 178.283 176.300 -0.400 0.000 1.072 96 M CA 1.602 56.285 55.300 -1.027 0.000 1.132 96 M CB -0.570 31.230 32.600 -1.334 0.000 1.386 96 M HN -0.003 nan 8.290 nan 0.000 0.432 97 R N 0.002 120.341 120.500 -0.268 0.000 2.081 97 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 97 R C 1.620 177.860 176.300 -0.099 0.000 1.131 97 R CA 1.594 57.603 56.100 -0.151 0.000 0.960 97 R CB -0.547 29.695 30.300 -0.096 0.000 0.856 97 R HN 0.424 nan 8.270 nan 0.000 0.436 98 D N 0.110 120.470 120.400 -0.067 0.000 2.117 98 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 98 D C 1.611 177.929 176.300 0.031 0.000 0.982 98 D CA 0.833 54.824 54.000 -0.017 0.000 0.828 98 D CB -0.249 40.560 40.800 0.016 0.000 0.967 98 D HN 0.037 nan 8.370 nan 0.000 0.464 99 F N 2.180 122.017 119.950 -0.187 0.000 2.095 99 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 99 F C 2.294 178.003 175.800 -0.152 0.000 1.104 99 F CA 1.395 59.298 58.000 -0.161 0.000 1.232 99 F CB -0.564 38.294 39.000 -0.238 0.000 0.987 99 F HN -0.011 nan 8.300 nan 0.000 0.475 100 E N -0.005 120.116 120.200 -0.132 0.000 2.051 100 E HA -0.278 4.071 4.350 -0.002 0.000 0.192 100 E C 2.284 178.794 176.600 -0.150 0.000 0.991 100 E CA 1.480 57.753 56.400 -0.212 0.000 0.799 100 E CB -0.483 29.108 29.700 -0.182 0.000 0.748 100 E HN 0.605 nan 8.360 nan 0.000 0.449 101 E N 0.636 120.771 120.200 -0.109 0.000 2.085 101 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 101 E C 2.327 178.833 176.600 -0.156 0.000 0.994 101 E CA 0.904 57.240 56.400 -0.107 0.000 0.801 101 E CB -0.099 29.554 29.700 -0.078 0.000 0.743 101 E HN 0.146 nan 8.360 nan 0.000 0.453 102 R N -0.276 120.126 120.500 -0.163 0.000 2.070 102 R HA -0.147 4.192 4.340 -0.002 0.000 0.233 102 R C 2.341 178.315 176.300 -0.542 0.000 1.137 102 R CA 1.713 57.610 56.100 -0.339 0.000 0.945 102 R CB -0.121 30.066 30.300 -0.188 0.000 0.845 102 R HN 0.243 nan 8.270 nan 0.000 0.430 103 M N 0.935 120.363 119.600 -0.287 0.000 2.159 103 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 103 M C 1.824 178.039 176.300 -0.142 0.000 1.063 103 M CA 1.332 56.519 55.300 -0.188 0.000 1.110 103 M CB -1.443 31.049 32.600 -0.180 0.000 1.374 103 M HN 0.189 nan 8.290 nan 0.000 0.411 104 N N 0.430 119.041 118.700 -0.149 0.000 2.120 104 N HA -0.083 4.656 4.740 -0.002 0.000 0.188 104 N C 1.791 177.249 175.510 -0.086 0.000 1.024 104 N CA 1.638 54.631 53.050 -0.094 0.000 0.852 104 N CB -0.326 38.108 38.487 -0.088 0.000 1.003 104 N HN 0.460 nan 8.380 nan 0.000 0.424 105 G N -0.578 108.126 108.800 -0.161 0.000 2.448 105 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.219 105 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.219 105 G C 0.827 175.721 174.900 -0.011 0.000 1.127 105 G CA 0.413 45.437 45.100 -0.127 0.000 0.766 105 G HN 0.320 nan 8.290 nan 0.000 0.552 106 Y N 0.309 120.600 120.300 -0.015 0.000 2.529 106 Y HA 0.314 4.863 4.550 -0.002 0.000 0.290 106 Y C 2.135 178.021 175.900 -0.023 0.000 1.177 106 Y CA -0.618 57.470 58.100 -0.020 0.000 1.305 106 Y CB -0.168 38.277 38.460 -0.025 0.000 1.047 106 Y HN 0.298 nan 8.280 nan 0.000 0.522 107 G N -1.329 107.536 108.800 0.108 0.000 2.159 107 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.227 107 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.227 107 G C 0.143 175.066 174.900 0.038 0.000 0.986 107 G CA -0.182 44.952 45.100 0.057 0.000 0.651 107 G HN 0.276 nan 8.290 nan 0.000 0.523 108 C N 0.185 119.509 119.300 0.040 0.000 2.520 108 C HA 0.629 5.088 4.460 -0.002 0.000 0.376 108 C C 1.076 176.061 174.990 -0.008 0.000 1.268 108 C CA -0.547 58.481 59.018 0.017 0.000 2.414 108 C CB 1.346 29.096 27.740 0.017 0.000 2.521 108 C HN 0.415 nan 8.230 nan 0.000 0.618 109 V N 2.933 122.841 119.914 -0.010 0.000 2.328 109 V HA 0.214 4.333 4.120 -0.002 0.000 0.278 109 V C -0.035 176.044 176.094 -0.024 0.000 1.021 109 V CA -0.280 62.010 62.300 -0.017 0.000 0.838 109 V CB 1.086 32.902 31.823 -0.011 0.000 0.999 109 V HN 0.693 nan 8.190 nan 0.000 0.447 110 V N 6.638 126.531 119.914 -0.035 0.000 2.370 110 V HA 0.027 4.146 4.120 -0.002 0.000 0.257 110 V C 1.423 177.505 176.094 -0.020 0.000 1.064 110 V CA 0.372 62.649 62.300 -0.039 0.000 0.975 110 V CB 1.070 32.854 31.823 -0.065 0.000 1.067 110 V HN 0.862 nan 8.190 nan 0.000 0.485 111 V N 1.328 121.234 119.914 -0.014 0.000 2.626 111 V HA 0.087 4.206 4.120 -0.002 0.000 0.252 111 V C 0.757 176.847 176.094 -0.007 0.000 1.067 111 V CA 1.348 63.637 62.300 -0.018 0.000 1.081 111 V CB -0.251 31.550 31.823 -0.036 0.000 0.686 111 V HN 0.750 nan 8.190 nan 0.000 0.468 112 E N -0.413 119.804 120.200 0.028 0.000 2.429 112 E HA 0.419 4.768 4.350 -0.002 0.000 0.276 112 E C -0.773 175.904 176.600 0.128 0.000 0.953 112 E CA -0.496 55.952 56.400 0.080 0.000 0.787 112 E CB 2.053 31.814 29.700 0.101 0.000 1.307 112 E HN 0.260 nan 8.360 nan 0.000 0.458 113 T N 3.121 117.749 114.554 0.124 0.000 2.902 113 T HA 0.180 4.529 4.350 -0.002 0.000 0.301 113 T C -2.252 172.508 174.700 0.100 0.000 1.012 113 T CA -0.668 61.475 62.100 0.073 0.000 1.151 113 T CB 0.145 69.041 68.868 0.046 0.000 0.946 113 T HN 0.055 nan 8.240 nan 0.000 0.542 114 P HA 0.130 nan 4.420 nan 0.000 0.266 114 P C -0.712 176.487 177.300 -0.169 0.000 1.195 114 P CA -0.539 62.528 63.100 -0.055 0.000 0.768 114 P CB 0.382 31.995 31.700 -0.145 0.000 0.838 115 L N 5.500 126.499 121.223 -0.374 0.000 2.255 115 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 115 L C -0.460 176.338 176.870 -0.119 0.000 1.046 115 L CA -0.246 54.338 54.840 -0.427 0.000 0.816 115 L CB -0.355 41.078 42.059 -1.043 0.000 1.197 115 L HN 0.240 nan 8.230 nan 0.000 0.427 116 I N 3.461 124.033 120.570 0.003 0.000 2.509 116 I HA 0.799 4.968 4.170 -0.002 0.000 0.293 116 I C -1.248 175.055 176.117 0.310 0.000 1.020 116 I CA -0.873 60.563 61.300 0.227 0.000 1.088 116 I CB 2.081 40.201 38.000 0.200 0.000 1.267 116 I HN 0.259 nan 8.210 nan 0.000 0.430 117 V N 4.857 124.976 119.914 0.343 0.000 2.709 117 V HA 0.336 4.455 4.120 -0.002 0.000 0.308 117 V C -0.281 175.758 176.094 -0.091 0.000 1.062 117 V CA -0.530 61.858 62.300 0.146 0.000 0.901 117 V CB 1.875 33.730 31.823 0.053 0.000 1.003 117 V HN 0.877 nan 8.190 nan 0.000 0.425 118 Q N 4.652 124.243 119.800 -0.348 0.000 2.288 118 Q HA 0.287 4.626 4.340 -0.002 0.000 0.258 118 Q C 0.346 176.140 176.000 -0.343 0.000 0.957 118 Q CA 0.092 55.470 55.803 -0.709 0.000 0.919 118 Q CB 0.411 28.782 28.738 -0.610 0.000 1.185 118 Q HN 0.868 nan 8.270 nan 0.000 0.408 119 N N 1.822 120.329 118.700 -0.321 0.000 1.324 119 N HA -0.306 4.433 4.740 -0.002 0.000 0.111 119 N C -0.436 175.005 175.510 -0.116 0.000 0.839 119 N CA 1.141 54.085 53.050 -0.177 0.000 0.856 119 N CB -0.626 37.781 38.487 -0.133 0.000 0.936 119 N HN 0.828 nan 8.380 nan 0.000 0.657 120 E N 2.487 122.639 120.200 -0.081 0.000 2.373 120 E HA 0.089 4.438 4.350 -0.002 0.000 0.267 120 E C -1.538 175.031 176.600 -0.051 0.000 1.032 120 E CA -1.241 55.124 56.400 -0.058 0.000 0.889 120 E CB 0.705 30.376 29.700 -0.048 0.000 0.984 120 E HN 0.133 nan 8.360 nan 0.000 0.425 121 P HA -0.250 nan 4.420 nan 0.000 0.214 121 P C 0.048 177.330 177.300 -0.030 0.000 1.172 121 P CA 1.573 64.654 63.100 -0.031 0.000 0.925 121 P CB 0.137 31.819 31.700 -0.030 0.000 0.793 122 D N -1.537 118.846 120.400 -0.029 0.000 4.528 122 D HA -0.299 4.340 4.640 -0.002 0.000 0.253 122 D C 1.462 177.751 176.300 -0.019 0.000 0.519 122 D CA 2.146 56.131 54.000 -0.024 0.000 1.128 122 D CB -1.520 39.264 40.800 -0.025 0.000 0.662 122 D HN 0.337 nan 8.370 nan 0.000 0.364 123 E N 0.929 121.119 120.200 -0.017 0.000 2.204 123 E HA 0.072 4.421 4.350 -0.002 0.000 0.194 123 E C 1.668 178.263 176.600 -0.009 0.000 0.989 123 E CA 0.974 57.367 56.400 -0.012 0.000 0.824 123 E CB -0.057 29.637 29.700 -0.010 0.000 0.756 123 E HN 0.426 nan 8.360 nan 0.000 0.477 124 A N 0.887 123.700 122.820 -0.012 0.000 2.337 124 A HA 0.013 4.332 4.320 -0.002 0.000 0.227 124 A C 1.430 179.007 177.584 -0.012 0.000 1.259 124 A CA -0.083 51.949 52.037 -0.008 0.000 0.870 124 A CB -0.106 18.890 19.000 -0.007 0.000 0.927 124 A HN 0.105 nan 8.150 nan 0.000 0.497 125 E N -0.541 119.651 120.200 -0.014 0.000 2.058 125 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 125 E C 2.002 178.596 176.600 -0.011 0.000 0.997 125 E CA 1.633 58.023 56.400 -0.017 0.000 0.801 125 E CB -0.033 29.656 29.700 -0.018 0.000 0.746 125 E HN 0.677 nan 8.360 nan 0.000 0.450 126 Q N 1.009 120.806 119.800 -0.005 0.000 2.170 126 Q HA -0.168 4.171 4.340 -0.002 0.000 0.203 126 Q C 1.427 177.434 176.000 0.012 0.000 0.976 126 Q CA 1.514 57.318 55.803 0.002 0.000 0.858 126 Q CB -0.013 28.727 28.738 0.004 0.000 0.907 126 Q HN 0.192 nan 8.270 nan 0.000 0.433 127 D N -0.961 119.446 120.400 0.011 0.000 2.149 127 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 127 D C 1.801 178.121 176.300 0.035 0.000 0.990 127 D CA 1.332 55.345 54.000 0.022 0.000 0.839 127 D CB -0.418 40.386 40.800 0.006 0.000 0.948 127 D HN 0.342 nan 8.370 nan 0.000 0.460 128 C N 0.487 119.791 119.300 0.006 0.000 2.453 128 C HA -0.039 4.420 4.460 -0.002 0.000 0.277 128 C C 2.887 177.901 174.990 0.040 0.000 1.262 128 C CA -0.071 58.946 59.018 -0.001 0.000 1.718 128 C CB -0.945 26.765 27.740 -0.049 0.000 2.031 128 C HN 0.328 nan 8.230 nan 0.000 0.480 129 I N 0.892 121.471 120.570 0.016 0.000 2.226 129 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 129 I C 2.570 178.706 176.117 0.031 0.000 1.100 129 I CA 1.376 62.683 61.300 0.010 0.000 1.374 129 I CB -0.532 37.467 38.000 -0.002 0.000 1.057 129 I HN 0.338 nan 8.210 nan 0.000 0.413 130 E N 0.358 120.588 120.200 0.050 0.000 2.110 130 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 130 E C 1.996 178.652 176.600 0.093 0.000 0.988 130 E CA 1.199 57.633 56.400 0.057 0.000 0.804 130 E CB -0.424 29.311 29.700 0.057 0.000 0.745 130 E HN 0.431 nan 8.360 nan 0.000 0.458 131 F N 1.388 121.314 119.950 -0.041 0.000 2.134 131 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 131 F C 2.234 178.002 175.800 -0.053 0.000 1.097 131 F CA 1.791 59.765 58.000 -0.043 0.000 1.264 131 F CB -0.606 38.360 39.000 -0.056 0.000 1.001 131 F HN 0.028 nan 8.300 nan 0.000 0.479 132 G N 0.143 108.933 108.800 -0.017 0.000 2.418 132 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 132 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 132 G C 1.782 176.610 174.900 -0.120 0.000 1.158 132 G CA 0.802 45.833 45.100 -0.115 0.000 0.771 132 G HN 0.335 nan 8.290 nan 0.000 0.545 133 K N 0.340 120.699 120.400 -0.069 0.000 2.097 133 K HA -0.041 4.279 4.320 -0.002 0.000 0.206 133 K C 2.549 179.099 176.600 -0.082 0.000 1.049 133 K CA 1.088 57.340 56.287 -0.058 0.000 0.933 133 K CB -0.123 32.360 32.500 -0.028 0.000 0.717 133 K HN 0.226 nan 8.250 nan 0.000 0.442 134 K N 0.517 120.852 120.400 -0.108 0.000 2.025 134 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 134 K C 2.044 178.541 176.600 -0.171 0.000 1.049 134 K CA 0.957 57.170 56.287 -0.123 0.000 0.933 134 K CB -0.054 32.373 32.500 -0.122 0.000 0.714 134 K HN 0.029 nan 8.250 nan 0.000 0.438 135 I N 1.291 121.697 120.570 -0.274 0.000 2.286 135 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 135 I C 2.384 178.418 176.117 -0.138 0.000 1.115 135 I CA 1.242 62.392 61.300 -0.251 0.000 1.392 135 I CB -1.442 36.362 38.000 -0.327 0.000 1.065 135 I HN 0.089 nan 8.210 nan 0.000 0.418 136 A N 0.659 123.411 122.820 -0.113 0.000 2.067 136 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 136 A C 1.851 179.401 177.584 -0.055 0.000 1.158 136 A CA 1.260 53.255 52.037 -0.070 0.000 0.661 136 A CB -0.563 18.403 19.000 -0.056 0.000 0.801 136 A HN 0.435 nan 8.150 nan 0.000 0.452 137 N N -0.067 118.596 118.700 -0.061 0.000 2.336 137 N HA 0.109 4.848 4.740 -0.002 0.000 0.189 137 N C 0.441 175.925 175.510 -0.043 0.000 1.113 137 N CA 0.119 53.142 53.050 -0.045 0.000 0.858 137 N CB 0.132 38.594 38.487 -0.042 0.000 0.970 137 N HN 0.314 nan 8.380 nan 0.000 0.471 138 I N 0.000 120.538 120.570 -0.053 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 138 I CA 0.000 61.273 61.300 -0.045 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