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 1fla_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMDDEV 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 0.054 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 1.791 122.237 120.400 0.076 0.000 2.427 2 K HA 0.743 5.062 4.320 -0.002 0.000 0.252 2 K C -1.657 175.036 176.600 0.155 0.000 0.931 2 K CA -0.407 55.943 56.287 0.106 0.000 0.793 2 K CB 2.523 35.086 32.500 0.104 0.000 1.211 2 K HN 0.619 nan 8.250 nan 0.000 0.426 3 I N 2.422 123.108 120.570 0.194 0.000 2.410 3 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 3 I C -0.549 175.782 176.117 0.357 0.000 1.009 3 I CA -1.096 60.386 61.300 0.304 0.000 1.111 3 I CB 1.916 40.086 38.000 0.283 0.000 1.262 3 I HN 0.047 nan 8.210 nan 0.000 0.443 4 V N 7.473 127.614 119.914 0.377 0.000 2.459 4 V HA 0.529 4.648 4.120 -0.002 0.000 0.295 4 V C -0.846 175.484 176.094 0.392 0.000 1.029 4 V CA -0.587 61.861 62.300 0.247 0.000 0.874 4 V CB 1.449 33.324 31.823 0.088 0.000 0.985 4 V HN 0.659 nan 8.190 nan 0.000 0.438 5 Y N 2.305 122.739 120.300 0.223 0.000 2.625 5 Y HA 0.785 5.334 4.550 -0.001 0.000 0.338 5 Y C -1.617 174.405 175.900 0.204 0.000 1.123 5 Y CA -1.924 56.298 58.100 0.203 0.000 1.046 5 Y CB 1.370 39.921 38.460 0.150 0.000 1.299 5 Y HN 0.613 nan 8.280 nan 0.000 0.464 6 W N 1.962 123.286 121.300 0.039 0.000 2.702 6 W HA 0.746 5.406 4.660 -0.001 0.000 0.331 6 W C -1.414 175.171 176.519 0.110 0.000 1.049 6 W CA -0.725 56.623 57.345 0.005 0.000 1.230 6 W CB 2.279 31.730 29.460 -0.015 0.000 1.408 6 W HN 0.731 nan 8.180 nan 0.000 0.492 7 S N 3.168 118.324 115.700 -0.907 0.000 2.619 7 S HA 0.484 4.953 4.470 -0.002 0.000 0.280 7 S C 0.392 174.218 174.600 -1.291 0.000 1.150 7 S CA -0.001 57.745 58.200 -0.758 0.000 0.978 7 S CB 1.140 64.218 63.200 -0.203 0.000 1.041 7 S HN 0.838 nan 8.310 nan 0.000 0.485 8 G N 1.579 109.741 108.800 -1.063 0.000 2.459 8 G HA2 0.058 4.017 3.960 -0.002 0.000 0.213 8 G HA3 0.058 4.017 3.960 -0.002 0.000 0.213 8 G C 1.101 175.855 174.900 -0.243 0.000 1.155 8 G CA 1.063 45.806 45.100 -0.596 0.000 0.811 8 G HN 0.910 nan 8.290 nan 0.000 0.534 9 T N -4.496 109.946 114.554 -0.185 0.000 3.004 9 T HA 0.435 4.784 4.350 -0.002 0.000 0.266 9 T C 1.571 176.207 174.700 -0.107 0.000 0.986 9 T CA 0.934 62.970 62.100 -0.107 0.000 0.902 9 T CB 0.719 69.551 68.868 -0.061 0.000 1.118 9 T HN 1.323 nan 8.240 nan 0.000 0.522 10 G N 1.428 110.144 108.800 -0.139 0.000 2.184 10 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.206 10 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.206 10 G C 0.677 175.517 174.900 -0.100 0.000 0.995 10 G CA 0.233 45.266 45.100 -0.111 0.000 0.651 10 G HN 0.541 nan 8.290 nan 0.000 0.511 11 N N -0.062 118.582 118.700 -0.094 0.000 2.135 11 N HA -0.035 4.704 4.740 -0.002 0.000 0.186 11 N C 2.114 177.597 175.510 -0.045 0.000 1.027 11 N CA 1.598 54.606 53.050 -0.070 0.000 0.849 11 N CB -0.125 38.317 38.487 -0.075 0.000 1.002 11 N HN 0.316 nan 8.380 nan 0.000 0.425 12 T N 0.586 115.118 114.554 -0.038 0.000 2.904 12 T HA -0.123 4.227 4.350 -0.002 0.000 0.267 12 T C 1.627 176.289 174.700 -0.064 0.000 1.059 12 T CA 0.819 62.941 62.100 0.037 0.000 1.137 12 T CB -0.096 68.792 68.868 0.033 0.000 0.879 12 T HN 0.323 nan 8.240 nan 0.000 0.467 13 E N 0.953 121.019 120.200 -0.224 0.000 2.072 13 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 13 E C 2.168 178.581 176.600 -0.312 0.000 0.985 13 E CA 1.116 57.212 56.400 -0.507 0.000 0.801 13 E CB 0.006 29.545 29.700 -0.269 0.000 0.750 13 E HN 0.201 nan 8.360 nan 0.000 0.452 14 K N 0.359 120.664 120.400 -0.159 0.000 2.057 14 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 14 K C 2.051 178.594 176.600 -0.095 0.000 1.050 14 K CA 1.522 57.743 56.287 -0.108 0.000 0.935 14 K CB -0.103 32.353 32.500 -0.073 0.000 0.715 14 K HN 0.152 nan 8.250 nan 0.000 0.439 15 M N -0.299 119.268 119.600 -0.054 0.000 2.117 15 M HA -0.136 4.343 4.480 -0.002 0.000 0.262 15 M C 2.230 178.426 176.300 -0.173 0.000 1.065 15 M CA 1.731 57.002 55.300 -0.049 0.000 1.114 15 M CB -0.393 32.270 32.600 0.107 0.000 1.361 15 M HN 0.282 nan 8.290 nan 0.000 0.408 16 A N 0.498 123.233 122.820 -0.141 0.000 1.908 16 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 16 A C 1.920 179.402 177.584 -0.171 0.000 1.181 16 A CA 1.901 53.813 52.037 -0.209 0.000 0.627 16 A CB -0.746 18.127 19.000 -0.212 0.000 0.818 16 A HN 0.558 nan 8.150 nan 0.000 0.445 17 E N -0.647 119.461 120.200 -0.153 0.000 2.077 17 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 17 E C 1.801 178.353 176.600 -0.079 0.000 0.989 17 E CA 1.004 57.347 56.400 -0.094 0.000 0.800 17 E CB -0.207 29.443 29.700 -0.083 0.000 0.746 17 E HN 0.394 nan 8.360 nan 0.000 0.452 18 L N 0.636 121.805 121.223 -0.090 0.000 2.072 18 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 18 L C 2.197 179.025 176.870 -0.071 0.000 1.079 18 L CA 1.360 56.159 54.840 -0.069 0.000 0.752 18 L CB -0.685 41.337 42.059 -0.062 0.000 0.906 18 L HN 0.183 nan 8.230 nan 0.000 0.436 19 I N -0.655 119.845 120.570 -0.117 0.000 2.226 19 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 19 I C 2.582 178.651 176.117 -0.081 0.000 1.100 19 I CA 1.114 62.350 61.300 -0.106 0.000 1.374 19 I CB -0.422 37.441 38.000 -0.229 0.000 1.057 19 I HN 0.189 nan 8.210 nan 0.000 0.413 20 A N 0.864 123.640 122.820 -0.075 0.000 1.877 20 A HA -0.286 4.033 4.320 -0.002 0.000 0.216 20 A C 2.381 179.946 177.584 -0.032 0.000 1.186 20 A CA 2.088 54.102 52.037 -0.038 0.000 0.620 20 A CB -0.598 18.390 19.000 -0.019 0.000 0.822 20 A HN 0.363 nan 8.150 nan 0.000 0.443 21 K N -0.626 119.754 120.400 -0.034 0.000 2.063 21 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 21 K C 1.983 178.568 176.600 -0.025 0.000 1.048 21 K CA 1.590 57.861 56.287 -0.026 0.000 0.928 21 K CB -0.564 31.921 32.500 -0.026 0.000 0.713 21 K HN 0.395 nan 8.250 nan 0.000 0.442 22 G N 1.171 109.952 108.800 -0.030 0.000 2.418 22 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 22 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 22 G C 1.493 176.372 174.900 -0.036 0.000 1.158 22 G CA 0.948 46.030 45.100 -0.029 0.000 0.771 22 G HN 0.280 nan 8.290 nan 0.000 0.545 23 I N 0.525 121.070 120.570 -0.043 0.000 2.226 23 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 23 I C 2.640 178.741 176.117 -0.027 0.000 1.100 23 I CA 0.790 62.065 61.300 -0.041 0.000 1.374 23 I CB -0.170 37.805 38.000 -0.042 0.000 1.057 23 I HN 0.149 nan 8.210 nan 0.000 0.413 24 I N 0.505 121.063 120.570 -0.021 0.000 2.226 24 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 24 I C 2.344 178.453 176.117 -0.014 0.000 1.100 24 I CA 1.437 62.729 61.300 -0.014 0.000 1.374 24 I CB -0.434 37.560 38.000 -0.010 0.000 1.057 24 I HN 0.247 nan 8.210 nan 0.000 0.413 25 E N 0.474 120.665 120.200 -0.016 0.000 2.204 25 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 25 E C 2.059 178.650 176.600 -0.015 0.000 0.990 25 E CA 1.142 57.533 56.400 -0.014 0.000 0.821 25 E CB -0.038 29.654 29.700 -0.014 0.000 0.750 25 E HN 0.377 nan 8.360 nan 0.000 0.477 26 S N -0.791 114.898 115.700 -0.019 0.000 2.607 26 S HA 0.067 4.536 4.470 -0.002 0.000 0.224 26 S C 1.336 175.927 174.600 -0.016 0.000 0.969 26 S CA 0.602 58.790 58.200 -0.020 0.000 0.927 26 S CB 0.570 63.754 63.200 -0.027 0.000 0.772 26 S HN 0.531 nan 8.310 nan 0.000 0.533 27 G N 1.193 109.985 108.800 -0.013 0.000 2.176 27 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.232 27 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.232 27 G C -0.116 174.778 174.900 -0.009 0.000 0.986 27 G CA -0.312 44.782 45.100 -0.010 0.000 0.643 27 G HN 0.458 nan 8.290 nan 0.000 0.522 28 K N 0.087 120.480 120.400 -0.011 0.000 2.185 28 K HA 0.574 4.893 4.320 -0.002 0.000 0.240 28 K C -0.897 175.700 176.600 -0.005 0.000 0.983 28 K CA -0.887 55.395 56.287 -0.009 0.000 0.873 28 K CB 1.426 33.918 32.500 -0.012 0.000 1.118 28 K HN 0.086 nan 8.250 nan 0.000 0.441 29 D N 0.534 120.934 120.400 -0.000 0.000 2.277 29 D HA 0.488 5.127 4.640 -0.002 0.000 0.250 29 D C -1.613 174.693 176.300 0.009 0.000 1.032 29 D CA -0.482 53.521 54.000 0.005 0.000 0.947 29 D CB 1.562 42.367 40.800 0.008 0.000 1.159 29 D HN 0.166 nan 8.370 nan 0.000 0.460 30 V N 2.011 121.934 119.914 0.015 0.000 3.098 30 V HA 0.469 4.588 4.120 -0.002 0.000 0.294 30 V C -1.745 174.371 176.094 0.037 0.000 1.351 30 V CA -0.677 61.638 62.300 0.026 0.000 0.999 30 V CB 2.055 33.889 31.823 0.019 0.000 1.104 30 V HN 0.705 nan 8.190 nan 0.000 0.438 31 N N 1.934 120.666 118.700 0.054 0.000 2.321 31 N HA 0.733 5.472 4.740 -0.002 0.000 0.299 31 N C -0.959 174.612 175.510 0.102 0.000 1.048 31 N CA -0.404 52.686 53.050 0.066 0.000 0.836 31 N CB 2.135 40.656 38.487 0.057 0.000 1.269 31 N HN 0.859 nan 8.380 nan 0.000 0.486 32 T N -0.471 114.158 114.554 0.124 0.000 2.767 32 T HA 0.669 5.018 4.350 -0.002 0.000 0.284 32 T C -0.236 174.592 174.700 0.214 0.000 0.973 32 T CA -0.585 61.644 62.100 0.215 0.000 0.996 32 T CB 0.089 69.092 68.868 0.225 0.000 0.927 32 T HN 0.280 nan 8.240 nan 0.000 0.456 33 I N 3.443 124.131 120.570 0.198 0.000 2.466 33 I HA 0.343 4.512 4.170 -0.002 0.000 0.289 33 I C 0.241 176.233 176.117 -0.208 0.000 1.026 33 I CA -1.029 60.290 61.300 0.032 0.000 1.078 33 I CB 1.876 39.878 38.000 0.003 0.000 1.249 33 I HN 0.687 nan 8.210 nan 0.000 0.429 34 N N 4.386 122.877 118.700 -0.347 0.000 2.492 34 N HA 0.005 4.744 4.740 -0.002 0.000 0.260 34 N C 1.078 176.361 175.510 -0.378 0.000 1.215 34 N CA 0.254 52.903 53.050 -0.668 0.000 0.923 34 N CB 1.903 40.154 38.487 -0.393 0.000 1.092 34 N HN 0.588 nan 8.380 nan 0.000 0.448 35 V N 3.624 123.333 119.914 -0.343 0.000 2.439 35 V HA -0.279 3.841 4.120 -0.002 0.000 0.253 35 V C 2.224 178.200 176.094 -0.198 0.000 1.074 35 V CA 2.885 65.010 62.300 -0.291 0.000 1.076 35 V CB -0.666 31.086 31.823 -0.119 0.000 0.664 35 V HN 0.865 nan 8.190 nan 0.000 0.461 36 S N -1.004 114.643 115.700 -0.089 0.000 2.481 36 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 36 S C 1.254 175.822 174.600 -0.052 0.000 0.996 36 S CA 1.121 59.297 58.200 -0.039 0.000 0.942 36 S CB -0.257 62.950 63.200 0.012 0.000 0.768 36 S HN 0.734 nan 8.310 nan 0.000 0.520 37 D N 0.940 121.292 120.400 -0.080 0.000 2.395 37 D HA 0.286 4.925 4.640 -0.002 0.000 0.213 37 D C 0.127 176.393 176.300 -0.055 0.000 1.110 37 D CA -0.089 53.878 54.000 -0.054 0.000 0.835 37 D CB 0.692 41.464 40.800 -0.046 0.000 0.965 37 D HN 0.297 nan 8.370 nan 0.000 0.505 38 V N 1.493 121.352 119.914 -0.091 0.000 2.775 38 V HA 0.145 4.264 4.120 -0.002 0.000 0.299 38 V C 0.044 176.129 176.094 -0.015 0.000 1.062 38 V CA -0.481 61.775 62.300 -0.074 0.000 1.063 38 V CB 1.590 33.307 31.823 -0.177 0.000 0.994 38 V HN 0.063 nan 8.190 nan 0.000 0.483 39 N N 6.245 124.954 118.700 0.016 0.000 2.511 39 N HA 0.178 4.917 4.740 -0.002 0.000 0.249 39 N C 0.842 176.389 175.510 0.063 0.000 0.971 39 N CA -0.649 52.422 53.050 0.034 0.000 0.938 39 N CB 1.249 39.752 38.487 0.026 0.000 1.131 39 N HN 0.598 nan 8.380 nan 0.000 0.505 40 I N 2.355 122.975 120.570 0.084 0.000 2.194 40 I HA -0.277 3.892 4.170 -0.002 0.000 0.246 40 I C 1.483 177.640 176.117 0.065 0.000 1.093 40 I CA 1.260 62.624 61.300 0.105 0.000 1.355 40 I CB -0.664 37.386 38.000 0.083 0.000 1.046 40 I HN 0.556 nan 8.210 nan 0.000 0.413 41 D N 0.831 121.257 120.400 0.043 0.000 2.097 41 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 41 D C 2.116 178.436 176.300 0.033 0.000 0.989 41 D CA 1.281 55.298 54.000 0.029 0.000 0.827 41 D CB -0.127 40.685 40.800 0.020 0.000 0.966 41 D HN 0.493 nan 8.370 nan 0.000 0.456 42 E N 0.192 120.414 120.200 0.037 0.000 2.106 42 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 42 E C 2.119 178.747 176.600 0.048 0.000 0.984 42 E CA 0.145 56.567 56.400 0.036 0.000 0.806 42 E CB -0.033 29.687 29.700 0.033 0.000 0.750 42 E HN 0.075 nan 8.360 nan 0.000 0.458 43 L N 0.895 122.158 121.223 0.066 0.000 2.046 43 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 43 L C 1.908 178.824 176.870 0.076 0.000 1.077 43 L CA 1.512 56.405 54.840 0.089 0.000 0.747 43 L CB -0.175 41.968 42.059 0.140 0.000 0.896 43 L HN 0.104 nan 8.230 nan 0.000 0.432 44 L N -0.165 121.093 121.223 0.058 0.000 2.549 44 L HA -0.102 4.237 4.340 -0.002 0.000 0.229 44 L C 1.679 178.566 176.870 0.030 0.000 1.158 44 L CA 0.266 55.128 54.840 0.038 0.000 0.842 44 L CB -0.723 41.348 42.059 0.020 0.000 0.952 44 L HN 0.364 nan 8.230 nan 0.000 0.452 45 N N -0.748 117.971 118.700 0.032 0.000 2.422 45 N HA -0.007 4.732 4.740 -0.002 0.000 0.181 45 N C 0.489 176.015 175.510 0.027 0.000 1.080 45 N CA 0.358 53.424 53.050 0.025 0.000 0.893 45 N CB 0.271 38.772 38.487 0.023 0.000 0.973 45 N HN 0.278 nan 8.380 nan 0.000 0.456 46 E N 0.802 121.024 120.200 0.037 0.000 2.398 46 E HA -0.053 4.296 4.350 -0.002 0.000 0.263 46 E C 0.438 177.057 176.600 0.031 0.000 1.046 46 E CA 0.149 56.572 56.400 0.038 0.000 0.908 46 E CB 1.099 30.832 29.700 0.056 0.000 0.963 46 E HN 0.169 nan 8.360 nan 0.000 0.431 47 D N 1.519 121.934 120.400 0.024 0.000 2.194 47 D HA 0.011 4.650 4.640 -0.002 0.000 0.204 47 D C 0.065 176.377 176.300 0.020 0.000 0.964 47 D CA 0.713 54.723 54.000 0.017 0.000 0.846 47 D CB 0.364 41.169 40.800 0.009 0.000 0.962 47 D HN 0.309 nan 8.370 nan 0.000 0.490 48 I N 1.469 122.055 120.570 0.026 0.000 2.466 48 I HA 0.246 4.415 4.170 -0.002 0.000 0.289 48 I C -0.839 175.316 176.117 0.063 0.000 1.026 48 I CA -0.816 60.502 61.300 0.031 0.000 1.078 48 I CB 2.266 40.272 38.000 0.010 0.000 1.249 48 I HN -0.140 nan 8.210 nan 0.000 0.429 49 L N 6.997 128.270 121.223 0.083 0.000 2.264 49 L HA 0.537 4.876 4.340 -0.002 0.000 0.289 49 L C -0.458 176.517 176.870 0.175 0.000 1.044 49 L CA -0.485 54.437 54.840 0.136 0.000 0.807 49 L CB 1.163 43.307 42.059 0.141 0.000 1.192 49 L HN 0.462 nan 8.230 nan 0.000 0.425 50 I N 5.352 126.063 120.570 0.234 0.000 2.354 50 I HA 0.378 4.547 4.170 -0.002 0.000 0.286 50 I C -0.482 175.927 176.117 0.487 0.000 1.007 50 I CA -0.239 61.260 61.300 0.332 0.000 1.167 50 I CB 1.094 39.256 38.000 0.271 0.000 1.320 50 I HN 0.399 nan 8.210 nan 0.000 0.458 51 L N 5.954 127.480 121.223 0.505 0.000 2.365 51 L HA 0.871 5.210 4.340 -0.002 0.000 0.273 51 L C 0.196 177.171 176.870 0.176 0.000 1.000 51 L CA -0.618 54.537 54.840 0.525 0.000 0.819 51 L CB 1.999 44.451 42.059 0.654 0.000 1.284 51 L HN 0.634 nan 8.230 nan 0.000 0.418 52 G N 0.700 109.375 108.800 -0.208 0.000 2.638 52 G HA2 0.630 4.589 3.960 -0.002 0.000 0.302 52 G HA3 0.630 4.589 3.960 -0.002 0.000 0.302 52 G C -1.923 172.629 174.900 -0.579 0.000 1.365 52 G CA -0.483 43.981 45.100 -1.058 0.000 0.987 52 G HN 0.695 nan 8.290 nan 0.000 0.495 53 C N 1.597 120.625 119.300 -0.453 0.000 3.113 53 C HA 0.715 5.175 4.460 -0.002 0.000 0.376 53 C C 0.418 175.433 174.990 0.041 0.000 1.077 53 C CA -0.378 58.407 59.018 -0.388 0.000 1.253 53 C CB 0.660 27.716 27.740 -1.140 0.000 1.637 53 C HN 1.230 nan 8.230 nan 0.000 0.535 54 S N 3.939 119.659 115.700 0.033 0.000 2.600 54 S HA 0.641 5.110 4.470 -0.002 0.000 0.265 54 S C 0.309 174.569 174.600 -0.565 0.000 1.325 54 S CA 0.119 58.235 58.200 -0.141 0.000 1.002 54 S CB 1.081 64.226 63.200 -0.091 0.000 0.921 54 S HN 1.928 nan 8.310 nan 0.000 0.554 55 A N 2.893 124.920 122.820 -1.322 0.000 2.454 55 A HA 0.544 4.864 4.320 -0.002 0.000 0.260 55 A C 0.093 177.269 177.584 -0.679 0.000 1.106 55 A CA -0.221 50.879 52.037 -1.563 0.000 0.780 55 A CB -0.364 17.636 19.000 -1.666 0.000 1.044 55 A HN 0.762 nan 8.150 nan 0.000 0.498 56 M N 1.498 120.840 119.600 -0.429 0.000 2.690 56 M HA 0.317 4.796 4.480 -0.002 0.000 0.302 56 M C 0.393 176.617 176.300 -0.126 0.000 1.234 56 M CA -0.280 54.881 55.300 -0.232 0.000 0.853 56 M CB 1.378 33.843 32.600 -0.225 0.000 1.748 56 M HN 0.920 nan 8.290 nan 0.000 0.469 57 D N 1.109 121.481 120.400 -0.047 0.000 3.899 57 D HA -0.267 4.372 4.640 -0.002 0.000 0.146 57 D C -0.132 176.208 176.300 0.067 0.000 0.820 57 D CA 1.781 55.792 54.000 0.019 0.000 1.056 57 D CB -0.621 40.173 40.800 -0.010 0.000 0.474 57 D HN 0.742 nan 8.370 nan 0.000 0.457 58 D N 1.859 122.290 120.400 0.052 0.000 2.485 58 D HA 0.226 4.865 4.640 -0.002 0.000 0.256 58 D C -0.664 175.674 176.300 0.063 0.000 1.141 58 D CA -0.099 53.953 54.000 0.086 0.000 0.942 58 D CB -0.164 40.684 40.800 0.080 0.000 1.003 58 D HN 0.242 nan 8.370 nan 0.000 0.507 59 E N 0.405 120.627 120.200 0.037 0.000 2.252 59 E HA -0.156 4.194 4.350 -0.002 0.000 0.218 59 E C -0.225 176.447 176.600 0.120 0.000 1.253 59 E CA 0.817 57.256 56.400 0.065 0.000 0.705 59 E CB -1.811 27.957 29.700 0.113 0.000 1.172 59 E HN 0.397 nan 8.360 nan 0.000 0.369 60 V N -3.871 116.075 119.914 0.055 0.000 3.167 60 V HA 0.653 4.772 4.120 -0.002 0.000 0.310 60 V C 0.661 176.781 176.094 0.044 0.000 1.207 60 V CA -1.358 60.985 62.300 0.072 0.000 1.059 60 V CB 2.096 33.930 31.823 0.017 0.000 1.079 60 V HN 0.121 nan 8.190 nan 0.000 0.446 61 L N 1.164 122.404 121.223 0.028 0.000 2.436 61 L HA 0.390 4.729 4.340 -0.002 0.000 0.265 61 L C 0.879 177.676 176.870 -0.122 0.000 1.168 61 L CA -0.120 54.700 54.840 -0.033 0.000 0.815 61 L CB 0.455 42.493 42.059 -0.035 0.000 1.109 61 L HN 0.805 nan 8.230 nan 0.000 0.462 62 E N 1.894 121.947 120.200 -0.246 0.000 2.465 62 E HA -0.086 4.263 4.350 -0.002 0.000 0.260 62 E C 0.373 176.790 176.600 -0.305 0.000 0.980 62 E CA 0.398 56.511 56.400 -0.479 0.000 0.927 62 E CB 0.855 29.871 29.700 -1.140 0.000 0.934 62 E HN 0.567 nan 8.360 nan 0.000 0.459 63 E N 1.899 121.940 120.200 -0.265 0.000 2.112 63 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 63 E C 1.803 178.323 176.600 -0.135 0.000 0.979 63 E CA 1.242 57.550 56.400 -0.154 0.000 0.814 63 E CB 0.109 29.745 29.700 -0.107 0.000 0.762 63 E HN 0.613 nan 8.360 nan 0.000 0.460 64 S N 0.127 115.722 115.700 -0.175 0.000 2.436 64 S HA -0.038 4.431 4.470 -0.002 0.000 0.228 64 S C 1.615 176.169 174.600 -0.077 0.000 1.014 64 S CA 0.718 58.855 58.200 -0.104 0.000 0.950 64 S CB 0.132 63.286 63.200 -0.076 0.000 0.784 64 S HN 0.180 nan 8.310 nan 0.000 0.504 65 E N -1.014 119.111 120.200 -0.125 0.000 2.713 65 E HA 0.256 4.605 4.350 -0.002 0.000 0.201 65 E C 1.442 178.061 176.600 0.032 0.000 0.935 65 E CA -0.007 56.375 56.400 -0.030 0.000 1.273 65 E CB -0.332 29.390 29.700 0.038 0.000 1.221 65 E HN 0.422 nan 8.360 nan 0.000 0.547 66 F N 2.896 122.755 119.950 -0.152 0.000 2.084 66 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 66 F C 2.497 178.346 175.800 0.082 0.000 1.111 66 F CA 2.065 60.077 58.000 0.020 0.000 1.224 66 F CB 0.139 39.113 39.000 -0.044 0.000 0.991 66 F HN -0.038 nan 8.300 nan 0.000 0.471 67 E N 0.422 120.674 120.200 0.086 0.000 2.049 67 E HA -0.212 4.137 4.350 -0.002 0.000 0.198 67 E C -0.594 175.986 176.600 -0.034 0.000 1.007 67 E CA 2.093 58.499 56.400 0.011 0.000 0.809 67 E CB -1.469 28.227 29.700 -0.006 0.000 0.749 67 E HN 0.202 nan 8.360 nan 0.000 0.450 68 P HA -0.121 nan 4.420 nan 0.000 0.216 68 P C 1.196 178.480 177.300 -0.026 0.000 1.150 68 P CA 1.341 64.429 63.100 -0.020 0.000 0.837 68 P CB -0.255 31.444 31.700 -0.001 0.000 0.786 69 F N 0.239 120.088 119.950 -0.167 0.000 2.134 69 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 69 F C 1.819 177.495 175.800 -0.208 0.000 1.097 69 F CA 1.448 59.328 58.000 -0.201 0.000 1.264 69 F CB -0.836 37.993 39.000 -0.284 0.000 1.001 69 F HN -0.240 nan 8.300 nan 0.000 0.479 70 I N 1.060 121.284 120.570 -0.577 0.000 2.226 70 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 70 I C 2.321 178.250 176.117 -0.314 0.000 1.100 70 I CA 1.327 62.316 61.300 -0.519 0.000 1.374 70 I CB -1.348 36.553 38.000 -0.166 0.000 1.057 70 I HN 0.297 nan 8.210 nan 0.000 0.413 71 E N 0.454 120.534 120.200 -0.200 0.000 2.077 71 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 71 E C 2.007 178.473 176.600 -0.223 0.000 0.989 71 E CA 0.966 57.266 56.400 -0.167 0.000 0.800 71 E CB -0.145 29.502 29.700 -0.088 0.000 0.746 71 E HN 0.560 nan 8.360 nan 0.000 0.452 72 E N 0.897 120.970 120.200 -0.211 0.000 2.077 72 E HA -0.158 4.192 4.350 -0.002 0.000 0.193 72 E C 2.291 178.756 176.600 -0.225 0.000 0.989 72 E CA 1.092 57.386 56.400 -0.177 0.000 0.800 72 E CB -0.081 29.557 29.700 -0.103 0.000 0.746 72 E HN 0.355 nan 8.360 nan 0.000 0.452 73 I N -1.044 119.325 120.570 -0.333 0.000 3.251 73 I HA -0.032 4.137 4.170 -0.002 0.000 0.277 73 I C 2.208 178.140 176.117 -0.308 0.000 1.268 73 I CA 0.728 61.849 61.300 -0.298 0.000 1.449 73 I CB -0.173 37.605 38.000 -0.370 0.000 1.083 73 I HN -0.036 nan 8.210 nan 0.000 0.464 74 S N 2.038 117.478 115.700 -0.433 0.000 2.380 74 S HA -0.259 4.210 4.470 -0.002 0.000 0.229 74 S C 2.002 176.281 174.600 -0.535 0.000 1.043 74 S CA 2.155 59.915 58.200 -0.734 0.000 1.038 74 S CB -1.675 60.758 63.200 -1.280 0.000 0.872 74 S HN 0.726 nan 8.310 nan 0.000 0.456 75 T N -1.225 113.124 114.554 -0.342 0.000 3.113 75 T HA 0.272 4.621 4.350 -0.002 0.000 0.256 75 T C 1.051 175.672 174.700 -0.132 0.000 1.131 75 T CA 0.218 62.194 62.100 -0.207 0.000 1.074 75 T CB -0.250 68.526 68.868 -0.153 0.000 0.944 75 T HN 0.576 nan 8.240 nan 0.000 0.516 76 K N 1.154 121.474 120.400 -0.133 0.000 2.478 76 K HA 0.420 4.739 4.320 -0.002 0.000 0.205 76 K C 0.985 177.548 176.600 -0.061 0.000 1.033 76 K CA -0.069 56.169 56.287 -0.082 0.000 1.091 76 K CB 0.391 32.847 32.500 -0.073 0.000 0.844 76 K HN 0.556 nan 8.250 nan 0.000 0.507 77 I N -3.347 117.185 120.570 -0.063 0.000 4.050 77 I HA 0.227 4.396 4.170 -0.002 0.000 0.327 77 I C 0.289 176.408 176.117 0.004 0.000 1.473 77 I CA -0.599 60.686 61.300 -0.024 0.000 1.124 77 I CB 0.862 38.849 38.000 -0.021 0.000 1.129 77 I HN -0.159 nan 8.210 nan 0.000 0.428 78 S N 1.867 117.567 115.700 0.001 0.000 2.546 78 S HA 0.352 4.821 4.470 -0.002 0.000 0.290 78 S C 1.521 176.128 174.600 0.012 0.000 1.290 78 S CA 1.243 59.453 58.200 0.017 0.000 1.069 78 S CB 0.169 63.375 63.200 0.011 0.000 0.846 78 S HN 1.011 nan 8.310 nan 0.000 0.495 79 G N 3.864 112.673 108.800 0.015 0.000 2.205 79 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.261 79 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.261 79 G C 0.118 175.023 174.900 0.009 0.000 0.980 79 G CA 0.473 45.578 45.100 0.009 0.000 0.632 79 G HN 0.716 nan 8.290 nan 0.000 0.533 80 K N 0.759 121.166 120.400 0.012 0.000 2.154 80 K HA 0.398 4.717 4.320 -0.002 0.000 0.264 80 K C 0.442 177.050 176.600 0.013 0.000 1.008 80 K CA -0.317 55.979 56.287 0.014 0.000 0.937 80 K CB 0.655 33.166 32.500 0.019 0.000 1.002 80 K HN 0.169 nan 8.250 nan 0.000 0.469 81 K N 1.686 122.093 120.400 0.012 0.000 2.205 81 K HA 0.251 4.570 4.320 -0.002 0.000 0.279 81 K C -0.375 176.236 176.600 0.018 0.000 1.027 81 K CA -0.561 55.730 56.287 0.007 0.000 0.932 81 K CB 1.165 33.665 32.500 0.000 0.000 1.032 81 K HN 0.350 nan 8.250 nan 0.000 0.466 82 V N -1.479 118.443 119.914 0.013 0.000 2.841 82 V HA 0.856 4.976 4.120 -0.002 0.000 0.310 82 V C -1.142 174.972 176.094 0.034 0.000 1.090 82 V CA -1.002 61.316 62.300 0.029 0.000 0.930 82 V CB 1.777 33.604 31.823 0.006 0.000 1.014 82 V HN 0.804 nan 8.190 nan 0.000 0.425 83 A N 4.931 127.807 122.820 0.093 0.000 2.343 83 A HA 0.938 5.257 4.320 -0.002 0.000 0.316 83 A C -0.916 176.851 177.584 0.304 0.000 1.104 83 A CA -0.739 51.405 52.037 0.179 0.000 0.768 83 A CB 1.338 20.385 19.000 0.079 0.000 1.213 83 A HN 1.060 nan 8.150 nan 0.000 0.456 84 L N 2.214 123.615 121.223 0.297 0.000 2.342 84 L HA 0.891 5.230 4.340 -0.002 0.000 0.271 84 L C -0.574 176.483 176.870 0.313 0.000 1.008 84 L CA -0.705 54.247 54.840 0.187 0.000 0.818 84 L CB 1.740 43.671 42.059 -0.214 0.000 1.296 84 L HN 0.867 nan 8.230 nan 0.000 0.427 85 F N -0.371 119.645 119.950 0.111 0.000 2.741 85 F HA 0.973 5.499 4.527 -0.002 0.000 0.313 85 F C -0.408 175.495 175.800 0.171 0.000 1.153 85 F CA -0.800 57.217 58.000 0.027 0.000 0.931 85 F CB 1.790 40.778 39.000 -0.020 0.000 1.335 85 F HN 0.605 nan 8.300 nan 0.000 0.460 86 G N 0.276 109.259 108.800 0.305 0.000 2.340 86 G HA2 0.471 4.430 3.960 -0.002 0.000 0.298 86 G HA3 0.471 4.430 3.960 -0.002 0.000 0.298 86 G C -2.175 172.998 174.900 0.455 0.000 1.498 86 G CA -0.393 44.910 45.100 0.338 0.000 0.847 86 G HN 0.922 nan 8.290 nan 0.000 0.594 87 S N -0.884 114.977 115.700 0.269 0.000 2.654 87 S HA 0.913 5.382 4.470 -0.002 0.000 0.283 87 S C -0.532 174.060 174.600 -0.014 0.000 1.180 87 S CA -0.434 57.844 58.200 0.131 0.000 1.021 87 S CB 0.803 63.996 63.200 -0.012 0.000 1.018 87 S HN 1.526 nan 8.310 nan 0.000 0.532 88 Y N -0.455 119.699 120.300 -0.244 0.000 2.689 88 Y HA 0.797 5.347 4.550 -0.000 0.000 0.333 88 Y C 0.505 176.184 175.900 -0.369 0.000 1.190 88 Y CA -0.593 57.200 58.100 -0.512 0.000 1.063 88 Y CB 0.717 38.834 38.460 -0.572 0.000 1.294 88 Y HN 0.563 nan 8.280 nan 0.000 0.466 89 G N -0.369 108.135 108.800 -0.493 0.000 2.894 89 G HA2 0.096 4.055 3.960 -0.002 0.000 0.202 89 G HA3 0.096 4.055 3.960 -0.002 0.000 0.202 89 G C 0.177 175.016 174.900 -0.102 0.000 1.130 89 G CA 0.243 45.109 45.100 -0.390 0.000 0.820 89 G HN 0.927 nan 8.290 nan 0.000 0.647 90 W N 0.650 121.992 121.300 0.070 0.000 2.773 90 W HA 0.598 5.257 4.660 -0.003 0.000 0.297 90 W C 0.985 177.593 176.519 0.148 0.000 1.050 90 W CA -0.200 57.197 57.345 0.087 0.000 1.467 90 W CB -0.157 29.323 29.460 0.035 0.000 0.977 90 W HN 0.269 nan 8.180 nan 0.000 0.573 91 G N 1.664 110.534 108.800 0.117 0.000 2.494 91 G HA2 0.305 4.264 3.960 -0.002 0.000 0.270 91 G HA3 0.305 4.264 3.960 -0.002 0.000 0.270 91 G C -0.335 174.654 174.900 0.148 0.000 1.423 91 G CA 0.346 45.538 45.100 0.153 0.000 1.055 91 G HN 0.162 nan 8.290 nan 0.000 0.536 92 D N -3.533 116.882 120.400 0.024 0.000 2.650 92 D HA 0.357 4.996 4.640 -0.002 0.000 0.265 92 D C 1.036 177.220 176.300 -0.194 0.000 1.339 92 D CA 0.294 54.262 54.000 -0.054 0.000 0.816 92 D CB 0.062 40.878 40.800 0.027 0.000 1.091 92 D HN 1.168 nan 8.370 nan 0.000 0.483 93 G N 0.958 109.614 108.800 -0.241 0.000 2.134 93 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.209 93 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.209 93 G C 1.040 175.928 174.900 -0.020 0.000 0.993 93 G CA 0.360 45.380 45.100 -0.134 0.000 0.669 93 G HN 0.423 nan 8.290 nan 0.000 0.519 94 K N 0.469 120.921 120.400 0.087 0.000 2.032 94 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 94 K C 2.151 178.816 176.600 0.109 0.000 1.048 94 K CA 2.462 58.793 56.287 0.074 0.000 0.927 94 K CB -0.736 31.818 32.500 0.090 0.000 0.712 94 K HN 0.889 nan 8.250 nan 0.000 0.441 95 W N -0.084 121.169 121.300 -0.078 0.000 2.350 95 W HA -0.207 4.452 4.660 -0.002 0.000 0.289 95 W C 1.710 178.234 176.519 0.008 0.000 1.215 95 W CA 1.179 58.493 57.345 -0.052 0.000 1.236 95 W CB -0.429 28.979 29.460 -0.087 0.000 1.130 95 W HN 0.149 nan 8.180 nan 0.000 0.541 96 M N 1.513 120.509 119.600 -1.007 0.000 2.236 96 M HA 0.068 4.547 4.480 -0.002 0.000 0.266 96 M C 2.232 178.299 176.300 -0.387 0.000 1.070 96 M CA 1.616 56.319 55.300 -0.995 0.000 1.137 96 M CB -0.572 31.239 32.600 -1.314 0.000 1.378 96 M HN -0.000 nan 8.290 nan 0.000 0.426 97 R N 0.024 120.364 120.500 -0.266 0.000 2.081 97 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 97 R C 1.655 177.898 176.300 -0.095 0.000 1.131 97 R CA 1.630 57.641 56.100 -0.148 0.000 0.960 97 R CB -0.620 29.622 30.300 -0.098 0.000 0.856 97 R HN 0.423 nan 8.270 nan 0.000 0.436 98 D N 0.123 120.486 120.400 -0.062 0.000 2.117 98 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 98 D C 1.615 177.940 176.300 0.040 0.000 0.982 98 D CA 0.841 54.833 54.000 -0.012 0.000 0.828 98 D CB -0.252 40.559 40.800 0.018 0.000 0.967 98 D HN 0.038 nan 8.370 nan 0.000 0.464 99 F N 2.133 121.978 119.950 -0.175 0.000 2.095 99 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 99 F C 2.285 178.002 175.800 -0.138 0.000 1.104 99 F CA 1.359 59.273 58.000 -0.144 0.000 1.232 99 F CB -0.539 38.333 39.000 -0.213 0.000 0.987 99 F HN -0.015 nan 8.300 nan 0.000 0.475 100 E N -0.005 120.124 120.200 -0.119 0.000 2.051 100 E HA -0.275 4.075 4.350 -0.002 0.000 0.192 100 E C 2.277 178.790 176.600 -0.145 0.000 0.991 100 E CA 1.422 57.700 56.400 -0.203 0.000 0.799 100 E CB -0.446 29.149 29.700 -0.175 0.000 0.748 100 E HN 0.609 nan 8.360 nan 0.000 0.449 101 E N 0.661 120.799 120.200 -0.104 0.000 2.085 101 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 101 E C 2.325 178.832 176.600 -0.154 0.000 0.994 101 E CA 0.900 57.237 56.400 -0.104 0.000 0.801 101 E CB -0.098 29.556 29.700 -0.077 0.000 0.743 101 E HN 0.134 nan 8.360 nan 0.000 0.453 102 R N -0.259 120.143 120.500 -0.162 0.000 2.070 102 R HA -0.150 4.190 4.340 -0.002 0.000 0.233 102 R C 2.330 178.305 176.300 -0.542 0.000 1.137 102 R CA 1.747 57.644 56.100 -0.338 0.000 0.945 102 R CB -0.134 30.058 30.300 -0.179 0.000 0.845 102 R HN 0.252 nan 8.270 nan 0.000 0.430 103 M N 0.959 120.390 119.600 -0.281 0.000 2.159 103 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 103 M C 1.845 178.064 176.300 -0.135 0.000 1.063 103 M CA 1.291 56.484 55.300 -0.178 0.000 1.110 103 M CB -1.458 31.041 32.600 -0.168 0.000 1.374 103 M HN 0.201 nan 8.290 nan 0.000 0.411 104 N N 0.449 119.061 118.700 -0.147 0.000 2.120 104 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 104 N C 1.783 177.243 175.510 -0.084 0.000 1.024 104 N CA 1.704 54.699 53.050 -0.093 0.000 0.852 104 N CB -0.310 38.124 38.487 -0.088 0.000 1.003 104 N HN 0.454 nan 8.380 nan 0.000 0.424 105 G N -0.554 108.151 108.800 -0.159 0.000 2.448 105 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 105 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 105 G C 0.820 175.716 174.900 -0.006 0.000 1.127 105 G CA 0.440 45.465 45.100 -0.125 0.000 0.766 105 G HN 0.331 nan 8.290 nan 0.000 0.552 106 Y N 0.357 120.649 120.300 -0.014 0.000 2.529 106 Y HA 0.314 4.863 4.550 -0.002 0.000 0.290 106 Y C 2.156 178.042 175.900 -0.022 0.000 1.177 106 Y CA -0.606 57.483 58.100 -0.019 0.000 1.305 106 Y CB -0.213 38.232 38.460 -0.025 0.000 1.047 106 Y HN 0.301 nan 8.280 nan 0.000 0.522 107 G N -1.425 107.441 108.800 0.110 0.000 2.176 107 G HA2 -0.274 3.686 3.960 -0.002 0.000 0.232 107 G HA3 -0.274 3.686 3.960 -0.002 0.000 0.232 107 G C 0.236 175.160 174.900 0.040 0.000 0.986 107 G CA -0.168 44.967 45.100 0.058 0.000 0.643 107 G HN 0.286 nan 8.290 nan 0.000 0.522 108 C N -0.291 119.036 119.300 0.045 0.000 2.580 108 C HA 0.646 5.106 4.460 -0.002 0.000 0.371 108 C C 1.153 176.142 174.990 -0.002 0.000 1.308 108 C CA 0.031 59.062 59.018 0.022 0.000 2.428 108 C CB 1.468 29.221 27.740 0.022 0.000 2.529 108 C HN 0.775 nan 8.230 nan 0.000 0.657 109 V N 3.391 123.302 119.914 -0.005 0.000 2.334 109 V HA 0.408 4.527 4.120 -0.002 0.000 0.281 109 V C -0.372 175.711 176.094 -0.018 0.000 1.016 109 V CA -0.162 62.131 62.300 -0.012 0.000 0.832 109 V CB 1.156 32.975 31.823 -0.008 0.000 0.999 109 V HN 0.697 nan 8.190 nan 0.000 0.439 110 V N 8.431 128.327 119.914 -0.029 0.000 2.381 110 V HA 0.061 4.180 4.120 -0.002 0.000 0.257 110 V C 1.479 177.566 176.094 -0.012 0.000 1.057 110 V CA 0.689 62.971 62.300 -0.031 0.000 1.013 110 V CB 0.932 32.721 31.823 -0.057 0.000 1.069 110 V HN 0.953 nan 8.190 nan 0.000 0.484 111 V N 1.453 121.363 119.914 -0.006 0.000 2.594 111 V HA 0.054 4.174 4.120 -0.002 0.000 0.253 111 V C 0.755 176.850 176.094 0.002 0.000 1.069 111 V CA 1.355 63.648 62.300 -0.010 0.000 1.082 111 V CB -0.320 31.485 31.823 -0.030 0.000 0.680 111 V HN 0.771 nan 8.190 nan 0.000 0.469 112 E N -0.527 119.698 120.200 0.041 0.000 2.449 112 E HA 0.410 4.759 4.350 -0.002 0.000 0.278 112 E C -0.798 175.882 176.600 0.133 0.000 0.992 112 E CA -0.505 55.951 56.400 0.093 0.000 0.807 112 E CB 1.953 31.731 29.700 0.131 0.000 1.350 112 E HN 0.253 nan 8.360 nan 0.000 0.462 113 T N 2.931 117.559 114.554 0.124 0.000 2.928 113 T HA 0.201 4.550 4.350 -0.002 0.000 0.305 113 T C -2.273 172.477 174.700 0.082 0.000 1.035 113 T CA -0.728 61.412 62.100 0.066 0.000 1.145 113 T CB 0.152 69.042 68.868 0.037 0.000 0.963 113 T HN 0.044 nan 8.240 nan 0.000 0.545 114 P HA 0.137 nan 4.420 nan 0.000 0.265 114 P C -0.668 176.512 177.300 -0.200 0.000 1.193 114 P CA -0.539 62.514 63.100 -0.078 0.000 0.765 114 P CB 0.367 31.980 31.700 -0.146 0.000 0.823 115 L N 5.922 126.889 121.223 -0.427 0.000 2.261 115 L HA 0.424 4.763 4.340 -0.002 0.000 0.289 115 L C -0.378 176.421 176.870 -0.119 0.000 1.059 115 L CA -0.145 54.423 54.840 -0.453 0.000 0.816 115 L CB -0.487 40.943 42.059 -1.049 0.000 1.191 115 L HN 0.242 nan 8.230 nan 0.000 0.431 116 I N 3.627 124.200 120.570 0.004 0.000 2.465 116 I HA 0.771 4.940 4.170 -0.002 0.000 0.291 116 I C -1.211 175.096 176.117 0.317 0.000 1.014 116 I CA -0.842 60.598 61.300 0.233 0.000 1.093 116 I CB 2.001 40.126 38.000 0.208 0.000 1.267 116 I HN 0.245 nan 8.210 nan 0.000 0.431 117 V N 5.008 125.116 119.914 0.325 0.000 2.656 117 V HA 0.349 4.468 4.120 -0.002 0.000 0.307 117 V C -0.246 175.766 176.094 -0.136 0.000 1.051 117 V CA -0.539 61.834 62.300 0.122 0.000 0.893 117 V CB 1.865 33.712 31.823 0.041 0.000 0.999 117 V HN 0.872 nan 8.190 nan 0.000 0.426 118 Q N 4.551 124.123 119.800 -0.379 0.000 2.288 118 Q HA 0.300 4.639 4.340 -0.002 0.000 0.258 118 Q C 0.335 176.120 176.000 -0.358 0.000 0.957 118 Q CA 0.065 55.429 55.803 -0.731 0.000 0.919 118 Q CB 0.430 28.794 28.738 -0.624 0.000 1.185 118 Q HN 0.875 nan 8.270 nan 0.000 0.408 119 N N 1.756 120.252 118.700 -0.339 0.000 1.324 119 N HA -0.301 4.438 4.740 -0.002 0.000 0.111 119 N C -0.416 175.018 175.510 -0.127 0.000 0.839 119 N CA 1.090 54.028 53.050 -0.187 0.000 0.856 119 N CB -0.616 37.789 38.487 -0.137 0.000 0.936 119 N HN 0.818 nan 8.380 nan 0.000 0.657 120 E N 2.300 122.447 120.200 -0.088 0.000 2.392 120 E HA 0.081 4.430 4.350 -0.002 0.000 0.264 120 E C -1.499 175.067 176.600 -0.057 0.000 1.024 120 E CA -1.201 55.160 56.400 -0.065 0.000 0.903 120 E CB 0.654 30.323 29.700 -0.052 0.000 0.963 120 E HN 0.141 nan 8.360 nan 0.000 0.432 121 P HA -0.230 nan 4.420 nan 0.000 0.211 121 P C 0.458 177.739 177.300 -0.032 0.000 1.181 121 P CA 1.861 64.941 63.100 -0.034 0.000 0.929 121 P CB 0.068 31.750 31.700 -0.030 0.000 0.789 122 D N -1.114 119.268 120.400 -0.030 0.000 4.581 122 D HA -0.343 4.296 4.640 -0.002 0.000 0.261 122 D C 1.341 177.630 176.300 -0.019 0.000 0.490 122 D CA 2.723 56.708 54.000 -0.025 0.000 1.265 122 D CB -1.658 39.126 40.800 -0.026 0.000 0.776 122 D HN 0.367 nan 8.370 nan 0.000 0.351 123 E N 0.434 120.623 120.200 -0.018 0.000 2.204 123 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 123 E C 1.724 178.319 176.600 -0.009 0.000 0.989 123 E CA 1.638 58.031 56.400 -0.012 0.000 0.824 123 E CB -0.409 29.285 29.700 -0.010 0.000 0.756 123 E HN 0.511 nan 8.360 nan 0.000 0.477 124 A N 0.784 123.597 122.820 -0.012 0.000 2.370 124 A HA 0.099 4.418 4.320 -0.002 0.000 0.238 124 A C 1.420 178.998 177.584 -0.010 0.000 1.289 124 A CA -0.142 51.891 52.037 -0.008 0.000 0.885 124 A CB -0.338 18.658 19.000 -0.007 0.000 0.961 124 A HN 0.217 nan 8.150 nan 0.000 0.499 125 E N -0.471 119.722 120.200 -0.013 0.000 2.085 125 E HA -0.286 4.063 4.350 -0.002 0.000 0.194 125 E C 1.941 178.536 176.600 -0.009 0.000 0.994 125 E CA 1.599 57.990 56.400 -0.015 0.000 0.801 125 E CB -0.002 29.689 29.700 -0.016 0.000 0.743 125 E HN 0.680 nan 8.360 nan 0.000 0.453 126 Q N 1.081 120.879 119.800 -0.003 0.000 2.119 126 Q HA -0.151 4.188 4.340 -0.002 0.000 0.201 126 Q C 1.462 177.470 176.000 0.014 0.000 0.972 126 Q CA 1.457 57.262 55.803 0.004 0.000 0.847 126 Q CB -0.032 28.709 28.738 0.005 0.000 0.903 126 Q HN 0.176 nan 8.270 nan 0.000 0.433 127 D N -0.963 119.445 120.400 0.013 0.000 2.149 127 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 127 D C 1.797 178.120 176.300 0.039 0.000 0.990 127 D CA 1.261 55.276 54.000 0.025 0.000 0.839 127 D CB -0.412 40.393 40.800 0.009 0.000 0.948 127 D HN 0.330 nan 8.370 nan 0.000 0.460 128 C N 0.487 119.794 119.300 0.012 0.000 2.453 128 C HA -0.032 4.428 4.460 -0.002 0.000 0.277 128 C C 2.882 177.899 174.990 0.045 0.000 1.262 128 C CA -0.104 58.920 59.018 0.010 0.000 1.718 128 C CB -0.928 26.790 27.740 -0.037 0.000 2.031 128 C HN 0.329 nan 8.230 nan 0.000 0.480 129 I N 0.979 121.559 120.570 0.018 0.000 2.163 129 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 129 I C 2.576 178.710 176.117 0.028 0.000 1.085 129 I CA 1.446 62.752 61.300 0.010 0.000 1.347 129 I CB -0.580 37.420 38.000 -0.001 0.000 1.044 129 I HN 0.358 nan 8.210 nan 0.000 0.408 130 E N 0.371 120.600 120.200 0.048 0.000 2.153 130 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 130 E C 1.996 178.649 176.600 0.088 0.000 0.988 130 E CA 1.199 57.631 56.400 0.054 0.000 0.811 130 E CB -0.445 29.289 29.700 0.056 0.000 0.746 130 E HN 0.438 nan 8.360 nan 0.000 0.466 131 F N 1.438 121.363 119.950 -0.042 0.000 2.134 131 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 131 F C 2.230 177.997 175.800 -0.056 0.000 1.097 131 F CA 1.786 59.759 58.000 -0.046 0.000 1.264 131 F CB -0.624 38.340 39.000 -0.059 0.000 1.001 131 F HN 0.022 nan 8.300 nan 0.000 0.479 132 G N 0.110 108.879 108.800 -0.052 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 1.785 176.604 174.900 -0.135 0.000 1.158 132 G CA 0.787 45.802 45.100 -0.142 0.000 0.771 132 G HN 0.337 nan 8.290 nan 0.000 0.545 133 K N 0.320 120.673 120.400 -0.078 0.000 2.097 133 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 133 K C 2.544 179.092 176.600 -0.086 0.000 1.049 133 K CA 1.083 57.332 56.287 -0.064 0.000 0.933 133 K CB -0.108 32.373 32.500 -0.031 0.000 0.717 133 K HN 0.223 nan 8.250 nan 0.000 0.442 134 K N 0.741 121.073 120.400 -0.112 0.000 2.057 134 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 134 K C 2.093 178.589 176.600 -0.173 0.000 1.050 134 K CA 1.116 57.329 56.287 -0.123 0.000 0.935 134 K CB -0.091 32.341 32.500 -0.114 0.000 0.715 134 K HN 0.084 nan 8.250 nan 0.000 0.439 135 I N 0.994 121.399 120.570 -0.275 0.000 2.179 135 I HA -0.272 3.898 4.170 -0.002 0.000 0.242 135 I C 2.392 178.425 176.117 -0.139 0.000 1.088 135 I CA 1.145 62.294 61.300 -0.251 0.000 1.357 135 I CB -0.359 37.441 38.000 -0.334 0.000 1.051 135 I HN 0.142 nan 8.210 nan 0.000 0.409 136 A N 0.254 123.005 122.820 -0.116 0.000 2.070 136 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 136 A C 1.756 179.305 177.584 -0.057 0.000 1.159 136 A CA 1.749 53.743 52.037 -0.072 0.000 0.656 136 A CB -0.803 18.161 19.000 -0.059 0.000 0.800 136 A HN 0.460 nan 8.150 nan 0.000 0.453 137 N N -0.872 117.790 118.700 -0.064 0.000 2.314 137 N HA 0.302 5.041 4.740 -0.002 0.000 0.200 137 N C 0.074 175.558 175.510 -0.044 0.000 1.135 137 N CA -0.036 52.986 53.050 -0.047 0.000 0.835 137 N CB 0.004 38.465 38.487 -0.043 0.000 0.989 137 N HN 0.500 nan 8.380 nan 0.000 0.478 138 I N 0.000 120.539 120.570 -0.051 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 138 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 138 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494