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 8fab_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVKLVQAGGG VVQPGRSLRL ScIASGFTFS NYGMHWVRQA PGKGLEWVAV DATA SEQUENCE IWYNGSRTYY GDSVKGRFTI SRDNSKRTLY MQMNSLRTED TAVYYcARDP DATA SEQUENCE DILTAFSFDY WGQGVLVTVS SASTKGPSVF PLAPXXXXXX XXTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 V N 1.358 121.212 119.914 -0.099 0.000 2.614 2 V HA 0.499 4.618 4.120 -0.002 0.000 0.291 2 V C 0.338 176.391 176.094 -0.068 0.000 1.049 2 V CA 0.327 62.515 62.300 -0.186 0.000 1.038 2 V CB 1.112 32.420 31.823 -0.857 0.000 0.980 2 V HN 0.797 nan 8.190 nan 0.000 0.481 3 K N 4.778 125.191 120.400 0.023 0.000 2.513 3 K HA 0.637 4.956 4.320 -0.002 0.000 0.251 3 K C -1.878 174.767 176.600 0.076 0.000 0.939 3 K CA -0.689 55.628 56.287 0.050 0.000 0.793 3 K CB 1.704 34.223 32.500 0.032 0.000 1.241 3 K HN 0.583 nan 8.250 nan 0.000 0.431 4 L N 4.260 125.536 121.223 0.088 0.000 2.376 4 L HA 0.502 4.841 4.340 -0.002 0.000 0.275 4 L C -1.047 175.864 176.870 0.068 0.000 0.987 4 L CA -1.140 53.747 54.840 0.078 0.000 0.828 4 L CB 2.042 44.160 42.059 0.097 0.000 1.249 4 L HN 0.298 nan 8.230 nan 0.000 0.409 5 V N 3.144 123.078 119.914 0.033 0.000 2.376 5 V HA 0.329 4.448 4.120 -0.002 0.000 0.287 5 V C -0.213 175.914 176.094 0.054 0.000 1.015 5 V CA -0.683 61.645 62.300 0.047 0.000 0.834 5 V CB 1.707 33.545 31.823 0.025 0.000 1.001 5 V HN 0.708 nan 8.190 nan 0.000 0.428 6 Q N 2.603 122.464 119.800 0.102 0.000 2.312 6 Q HA 0.837 5.176 4.340 -0.002 0.000 0.236 6 Q C -0.071 176.003 176.000 0.123 0.000 0.965 6 Q CA 0.016 55.913 55.803 0.156 0.000 0.894 6 Q CB 1.672 30.556 28.738 0.243 0.000 1.225 6 Q HN 0.996 nan 8.270 nan 0.000 0.478 7 A N -0.337 122.564 122.820 0.135 0.000 2.604 7 A HA 0.735 5.054 4.320 -0.002 0.000 0.295 7 A C 0.098 177.728 177.584 0.076 0.000 1.067 7 A CA -0.046 52.044 52.037 0.088 0.000 0.683 7 A CB 1.236 20.276 19.000 0.068 0.000 1.281 7 A HN 0.974 nan 8.150 nan 0.000 0.407 8 G N -0.193 108.630 108.800 0.039 0.000 2.183 8 G HA2 0.278 4.237 3.960 -0.002 0.000 0.168 8 G HA3 0.278 4.237 3.960 -0.002 0.000 0.168 8 G C 0.881 175.765 174.900 -0.027 0.000 1.008 8 G CA 0.351 45.452 45.100 0.002 0.000 0.677 8 G HN 1.983 nan 8.290 nan 0.000 0.498 9 G N -0.503 108.295 108.800 -0.003 0.000 2.683 9 G HA2 0.774 4.733 3.960 -0.002 0.000 0.260 9 G HA3 0.774 4.733 3.960 -0.002 0.000 0.260 9 G C 0.642 175.542 174.900 -0.000 0.000 1.238 9 G CA 0.787 45.884 45.100 -0.005 0.000 0.934 9 G HN 1.696 nan 8.290 nan 0.000 0.534 10 G N -2.754 106.055 108.800 0.015 0.000 2.343 10 G HA2 0.450 4.409 3.960 -0.002 0.000 0.289 10 G HA3 0.450 4.409 3.960 -0.002 0.000 0.289 10 G C -1.732 173.199 174.900 0.052 0.000 1.295 10 G CA -0.140 44.976 45.100 0.027 0.000 0.869 10 G HN 1.120 nan 8.290 nan 0.000 0.522 11 V N -0.196 119.760 119.914 0.071 0.000 2.513 11 V HA 0.829 4.948 4.120 -0.002 0.000 0.299 11 V C -0.124 176.026 176.094 0.092 0.000 1.035 11 V CA -0.536 61.836 62.300 0.122 0.000 0.889 11 V CB 1.130 33.059 31.823 0.177 0.000 0.988 11 V HN 1.397 nan 8.190 nan 0.000 0.440 12 V N 4.448 124.409 119.914 0.079 0.000 3.178 12 V HA 0.506 4.625 4.120 -0.002 0.000 0.302 12 V C -1.160 174.946 176.094 0.020 0.000 1.262 12 V CA -0.482 61.839 62.300 0.035 0.000 1.030 12 V CB 2.656 34.476 31.823 -0.006 0.000 1.074 12 V HN 0.962 nan 8.190 nan 0.000 0.438 13 Q N 4.155 123.956 119.800 0.001 0.000 2.230 13 Q HA 0.456 4.795 4.340 -0.002 0.000 0.248 13 Q C -2.511 173.475 176.000 -0.024 0.000 0.915 13 Q CA -1.780 54.009 55.803 -0.023 0.000 0.900 13 Q CB 1.558 30.281 28.738 -0.024 0.000 1.229 13 Q HN 0.538 nan 8.270 nan 0.000 0.439 14 P HA -0.145 nan 4.420 nan 0.000 0.266 14 P C 0.664 177.953 177.300 -0.018 0.000 1.186 14 P CA 1.281 64.368 63.100 -0.021 0.000 0.767 14 P CB 0.359 32.040 31.700 -0.031 0.000 0.820 15 G N 1.176 109.970 108.800 -0.009 0.000 2.396 15 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.242 15 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.242 15 G C 0.705 175.596 174.900 -0.014 0.000 1.069 15 G CA 0.040 45.134 45.100 -0.010 0.000 0.633 15 G HN 0.606 nan 8.290 nan 0.000 0.517 16 R N 0.621 121.110 120.500 -0.019 0.000 2.668 16 R HA 0.608 4.947 4.340 -0.002 0.000 0.268 16 R C 0.074 176.350 176.300 -0.042 0.000 1.232 16 R CA 0.438 56.522 56.100 -0.028 0.000 1.166 16 R CB 0.347 30.631 30.300 -0.026 0.000 1.179 16 R HN 0.326 nan 8.270 nan 0.000 0.606 17 S N -0.244 115.421 115.700 -0.059 0.000 2.638 17 S HA 0.633 5.102 4.470 -0.002 0.000 0.302 17 S C -1.453 173.077 174.600 -0.116 0.000 1.096 17 S CA -0.684 57.461 58.200 -0.092 0.000 0.953 17 S CB 1.871 65.018 63.200 -0.087 0.000 1.107 17 S HN 0.340 nan 8.310 nan 0.000 0.503 18 L N 1.673 122.791 121.223 -0.175 0.000 2.505 18 L HA 0.620 4.959 4.340 -0.002 0.000 0.259 18 L C -1.077 175.652 176.870 -0.235 0.000 0.952 18 L CA -0.359 54.368 54.840 -0.188 0.000 0.840 18 L CB 1.961 43.891 42.059 -0.216 0.000 1.358 18 L HN 0.730 nan 8.230 nan 0.000 0.409 19 R N 4.538 124.930 120.500 -0.181 0.000 2.480 19 R HA 0.761 5.100 4.340 -0.002 0.000 0.306 19 R C -1.803 174.414 176.300 -0.137 0.000 0.958 19 R CA -0.629 55.368 56.100 -0.170 0.000 0.861 19 R CB 1.149 31.386 30.300 -0.105 0.000 1.171 19 R HN 0.742 nan 8.270 nan 0.000 0.445 20 L N 2.885 123.987 121.223 -0.201 0.000 2.344 20 L HA 0.549 4.888 4.340 -0.002 0.000 0.272 20 L C 0.045 176.998 176.870 0.138 0.000 1.035 20 L CA -0.787 53.977 54.840 -0.126 0.000 0.807 20 L CB 1.920 43.722 42.059 -0.427 0.000 1.237 20 L HN 0.817 nan 8.230 nan 0.000 0.442 21 S N 0.097 115.944 115.700 0.245 0.000 2.667 21 S HA 0.689 5.158 4.470 -0.002 0.000 0.292 21 S C -1.025 173.733 174.600 0.263 0.000 1.126 21 S CA -0.837 57.518 58.200 0.258 0.000 0.881 21 S CB 2.078 65.371 63.200 0.155 0.000 1.132 21 S HN 0.751 nan 8.310 nan 0.000 0.492 22 c N 1.951 120.594 118.600 0.072 0.000 2.599 22 c HA 0.677 5.246 4.570 -0.002 0.000 0.354 22 c C -1.167 172.831 174.090 -0.154 0.000 1.092 22 c CA -0.593 55.721 56.329 -0.026 0.000 1.280 22 c CB -1.081 41.329 42.510 -0.167 0.000 1.829 22 c HN 0.886 nan 8.230 nan 0.000 0.454 23 I N 5.417 125.903 120.570 -0.140 0.000 2.392 23 I HA 0.626 4.795 4.170 -0.002 0.000 0.295 23 I C 0.700 176.693 176.117 -0.206 0.000 0.985 23 I CA -0.004 61.157 61.300 -0.231 0.000 1.221 23 I CB 1.767 39.668 38.000 -0.166 0.000 1.366 23 I HN 0.842 nan 8.210 nan 0.000 0.467 24 A N 4.616 127.226 122.820 -0.350 0.000 2.325 24 A HA 0.883 5.202 4.320 -0.002 0.000 0.333 24 A C -0.478 176.934 177.584 -0.286 0.000 1.155 24 A CA -0.325 51.569 52.037 -0.239 0.000 0.814 24 A CB 1.108 19.927 19.000 -0.301 0.000 1.206 24 A HN 0.648 nan 8.150 nan 0.000 0.482 25 S N -0.941 114.671 115.700 -0.146 0.000 2.588 25 S HA 0.725 5.194 4.470 -0.002 0.000 0.275 25 S C 0.582 175.167 174.600 -0.024 0.000 1.130 25 S CA 0.170 58.289 58.200 -0.135 0.000 0.855 25 S CB 1.774 64.934 63.200 -0.067 0.000 1.116 25 S HN 2.389 nan 8.310 nan 0.000 0.472 26 G N 0.528 109.310 108.800 -0.029 0.000 2.176 26 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.253 26 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.253 26 G C -0.220 174.769 174.900 0.148 0.000 0.979 26 G CA 0.727 45.857 45.100 0.050 0.000 0.641 26 G HN 1.349 nan 8.290 nan 0.000 0.530 27 F N -2.182 117.731 119.950 -0.061 0.000 2.779 27 F HA 0.757 5.283 4.527 -0.002 0.000 0.316 27 F C -0.331 175.519 175.800 0.083 0.000 1.164 27 F CA -1.044 56.944 58.000 -0.019 0.000 0.924 27 F CB 0.605 39.517 39.000 -0.146 0.000 1.348 27 F HN -0.006 nan 8.300 nan 0.000 0.467 28 T N 2.985 117.683 114.554 0.240 0.000 2.782 28 T HA 0.148 4.496 4.350 -0.002 0.000 0.298 28 T C 0.512 175.338 174.700 0.210 0.000 0.944 28 T CA -0.053 62.126 62.100 0.133 0.000 1.001 28 T CB -0.097 68.868 68.868 0.160 0.000 0.932 28 T HN 0.587 nan 8.240 nan 0.000 0.524 29 F N 3.732 123.541 119.950 -0.235 0.000 2.161 29 F HA -0.161 4.365 4.527 -0.002 0.000 0.300 29 F C 2.403 178.293 175.800 0.149 0.000 1.089 29 F CA 1.770 59.666 58.000 -0.173 0.000 1.282 29 F CB -0.294 38.516 39.000 -0.317 0.000 1.010 29 F HN 0.572 nan 8.300 nan 0.000 0.485 30 S N -0.620 115.131 115.700 0.085 0.000 2.603 30 S HA -0.086 4.383 4.470 -0.002 0.000 0.229 30 S C 1.360 176.012 174.600 0.086 0.000 0.972 30 S CA 0.769 58.988 58.200 0.033 0.000 0.935 30 S CB -0.605 62.653 63.200 0.096 0.000 0.769 30 S HN 0.420 nan 8.310 nan 0.000 0.536 31 N N 0.269 118.994 118.700 0.041 0.000 2.336 31 N HA 0.225 4.964 4.740 -0.002 0.000 0.189 31 N C -1.057 174.170 175.510 -0.470 0.000 1.113 31 N CA 0.264 53.177 53.050 -0.227 0.000 0.858 31 N CB 0.119 38.389 38.487 -0.361 0.000 0.970 31 N HN 0.506 nan 8.380 nan 0.000 0.471 32 Y N -0.413 119.867 120.300 -0.032 0.000 2.462 32 Y HA 0.535 5.084 4.550 -0.002 0.000 0.346 32 Y C 0.958 176.775 175.900 -0.139 0.000 0.976 32 Y CA -1.384 56.665 58.100 -0.085 0.000 1.044 32 Y CB 1.438 39.885 38.460 -0.022 0.000 1.230 32 Y HN -0.170 nan 8.280 nan 0.000 0.455 33 G N 3.589 112.360 108.800 -0.049 0.000 2.441 33 G HA2 0.427 4.386 3.960 -0.002 0.000 0.243 33 G HA3 0.427 4.386 3.960 -0.002 0.000 0.243 33 G C -0.542 174.275 174.900 -0.139 0.000 1.281 33 G CA -0.408 44.578 45.100 -0.189 0.000 0.854 33 G HN 0.362 nan 8.290 nan 0.000 0.560 34 M N 1.427 120.915 119.600 -0.187 0.000 2.518 34 M HA 0.409 4.888 4.480 -0.002 0.000 0.300 34 M C -0.666 175.517 176.300 -0.195 0.000 1.175 34 M CA -0.598 54.636 55.300 -0.109 0.000 0.890 34 M CB 2.357 34.925 32.600 -0.055 0.000 1.710 34 M HN 0.572 nan 8.290 nan 0.000 0.453 35 H N -0.412 118.632 119.070 -0.043 0.000 2.834 35 H HA 0.478 5.033 4.556 -0.002 0.000 0.369 35 H C -1.550 173.684 175.328 -0.156 0.000 1.174 35 H CA -0.334 55.751 56.048 0.062 0.000 1.165 35 H CB 2.143 32.086 29.762 0.303 0.000 1.820 35 H HN 0.660 nan 8.280 nan 0.000 0.558 36 W N 0.835 122.254 121.300 0.199 0.000 2.702 36 W HA 0.508 5.168 4.660 -0.001 0.000 0.331 36 W C -0.827 175.729 176.519 0.062 0.000 1.049 36 W CA -0.459 56.967 57.345 0.136 0.000 1.230 36 W CB 1.816 31.375 29.460 0.165 0.000 1.408 36 W HN 0.132 nan 8.180 nan 0.000 0.492 37 V N 3.552 123.659 119.914 0.322 0.000 2.876 37 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 37 V C -0.375 175.897 176.094 0.297 0.000 1.085 37 V CA -1.304 61.110 62.300 0.191 0.000 0.945 37 V CB 2.138 33.915 31.823 -0.077 0.000 1.017 37 V HN 0.600 nan 8.190 nan 0.000 0.428 38 R N 2.572 123.157 120.500 0.142 0.000 2.837 38 R HA 0.830 5.169 4.340 -0.002 0.000 0.271 38 R C -1.228 175.086 176.300 0.024 0.000 0.993 38 R CA -0.937 55.105 56.100 -0.097 0.000 0.931 38 R CB 2.380 32.344 30.300 -0.561 0.000 1.206 38 R HN 0.637 nan 8.270 nan 0.000 0.474 39 Q N 1.649 121.434 119.800 -0.026 0.000 2.295 39 Q HA 0.451 4.790 4.340 -0.002 0.000 0.259 39 Q C -1.418 174.579 176.000 -0.005 0.000 0.966 39 Q CA -0.537 55.298 55.803 0.054 0.000 0.763 39 Q CB 2.180 31.032 28.738 0.190 0.000 1.283 39 Q HN 0.851 nan 8.270 nan 0.000 0.445 40 A N 4.837 127.658 122.820 0.002 0.000 2.462 40 A HA 0.471 4.790 4.320 -0.002 0.000 0.243 40 A C -2.318 175.286 177.584 0.033 0.000 1.076 40 A CA -1.014 51.029 52.037 0.011 0.000 0.773 40 A CB -0.149 18.863 19.000 0.021 0.000 1.010 40 A HN 0.561 nan 8.150 nan 0.000 0.493 41 P HA 0.240 nan 4.420 nan 0.000 0.263 41 P C 0.913 178.244 177.300 0.052 0.000 1.195 41 P CA 1.715 64.847 63.100 0.054 0.000 0.762 41 P CB 0.508 32.248 31.700 0.068 0.000 0.799 42 G N 1.615 110.447 108.800 0.053 0.000 2.179 42 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 42 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 42 G C 0.114 175.040 174.900 0.043 0.000 1.010 42 G CA 0.226 45.356 45.100 0.049 0.000 0.736 42 G HN 0.554 nan 8.290 nan 0.000 0.513 43 K N -1.112 119.314 120.400 0.043 0.000 2.197 43 K HA 0.677 4.996 4.320 -0.002 0.000 0.247 43 K C 0.865 177.491 176.600 0.044 0.000 1.077 43 K CA -0.530 55.781 56.287 0.040 0.000 0.882 43 K CB 1.199 33.722 32.500 0.038 0.000 1.396 43 K HN 0.241 nan 8.250 nan 0.000 0.482 44 G N 0.340 109.167 108.800 0.045 0.000 2.543 44 G HA2 0.449 4.408 3.960 -0.002 0.000 0.290 44 G HA3 0.449 4.408 3.960 -0.002 0.000 0.290 44 G C -0.457 174.484 174.900 0.069 0.000 1.310 44 G CA -0.765 44.364 45.100 0.049 0.000 1.025 44 G HN 0.295 nan 8.290 nan 0.000 0.502 45 L N -0.188 121.082 121.223 0.079 0.000 2.417 45 L HA 0.445 4.784 4.340 -0.002 0.000 0.268 45 L C 0.381 177.335 176.870 0.139 0.000 1.158 45 L CA -0.091 54.819 54.840 0.117 0.000 0.819 45 L CB 1.206 43.333 42.059 0.113 0.000 1.112 45 L HN 0.609 nan 8.230 nan 0.000 0.458 46 E N 1.820 122.115 120.200 0.158 0.000 2.290 46 E HA 0.152 4.501 4.350 -0.002 0.000 0.274 46 E C -1.757 174.992 176.600 0.249 0.000 0.889 46 E CA -0.809 55.705 56.400 0.190 0.000 0.760 46 E CB 1.443 31.224 29.700 0.135 0.000 1.206 46 E HN 0.474 nan 8.360 nan 0.000 0.419 47 W N 5.688 127.074 121.300 0.142 0.000 2.261 47 W HA 0.331 4.990 4.660 -0.001 0.000 0.323 47 W C -0.540 176.127 176.519 0.247 0.000 1.243 47 W CA -0.151 57.304 57.345 0.183 0.000 1.210 47 W CB 1.208 30.840 29.460 0.287 0.000 1.149 47 W HN 0.381 nan 8.180 nan 0.000 0.562 48 V N 4.284 123.956 119.914 -0.403 0.000 2.743 48 V HA 0.506 4.625 4.120 -0.002 0.000 0.237 48 V C 0.654 176.276 176.094 -0.787 0.000 1.113 48 V CA 0.904 63.003 62.300 -0.336 0.000 1.141 48 V CB -0.423 31.482 31.823 0.136 0.000 0.873 48 V HN 0.757 nan 8.190 nan 0.000 0.486 49 A N -0.884 121.453 122.820 -0.806 0.000 2.597 49 A HA 0.714 5.033 4.320 -0.002 0.000 0.292 49 A C -1.886 175.717 177.584 0.032 0.000 1.057 49 A CA -0.181 51.580 52.037 -0.460 0.000 0.674 49 A CB 1.887 20.838 19.000 -0.081 0.000 1.278 49 A HN 0.274 nan 8.150 nan 0.000 0.416 50 V N 1.744 121.746 119.914 0.146 0.000 2.841 50 V HA 0.826 4.945 4.120 -0.002 0.000 0.310 50 V C -1.321 174.795 176.094 0.037 0.000 1.090 50 V CA -0.594 61.724 62.300 0.030 0.000 0.930 50 V CB 1.692 33.479 31.823 -0.059 0.000 1.014 50 V HN 1.132 nan 8.190 nan 0.000 0.425 51 I N 5.729 126.298 120.570 -0.002 0.000 2.498 51 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 51 I C -0.265 175.929 176.117 0.127 0.000 1.032 51 I CA -0.521 60.838 61.300 0.099 0.000 1.073 51 I CB 1.298 39.348 38.000 0.084 0.000 1.251 51 I HN 0.782 nan 8.210 nan 0.000 0.426 52 W N 6.699 127.951 121.300 -0.080 0.000 2.253 52 W HA -0.137 4.522 4.660 -0.002 0.000 0.348 52 W C 0.961 177.403 176.519 -0.127 0.000 1.267 52 W CA -0.014 57.287 57.345 -0.072 0.000 1.298 52 W CB 0.308 29.708 29.460 -0.100 0.000 1.181 52 W HN 0.745 nan 8.180 nan 0.000 0.585 53 Y N 0.514 120.753 120.300 -0.101 0.000 2.181 53 Y HA -0.350 4.200 4.550 -0.001 0.000 0.284 53 Y C 1.513 177.386 175.900 -0.046 0.000 1.179 53 Y CA 2.324 60.346 58.100 -0.129 0.000 1.179 53 Y CB -1.069 37.280 38.460 -0.185 0.000 0.973 53 Y HN 0.420 nan 8.280 nan 0.000 0.519 54 N N -0.889 117.367 118.700 -0.740 0.000 2.236 54 N HA 0.269 5.008 4.740 -0.002 0.000 0.196 54 N C 1.384 176.784 175.510 -0.183 0.000 1.114 54 N CA 0.316 53.098 53.050 -0.448 0.000 0.859 54 N CB 0.417 38.537 38.487 -0.613 0.000 0.982 54 N HN 0.498 nan 8.380 nan 0.000 0.493 55 G N 1.009 109.754 108.800 -0.091 0.000 2.143 55 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.249 55 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.249 55 G C 0.976 175.852 174.900 -0.039 0.000 0.981 55 G CA 0.567 45.657 45.100 -0.017 0.000 0.665 55 G HN 0.583 nan 8.290 nan 0.000 0.528 56 S N -0.396 115.255 115.700 -0.081 0.000 2.453 56 S HA 0.228 4.697 4.470 -0.002 0.000 0.231 56 S C 1.049 175.534 174.600 -0.191 0.000 1.005 56 S CA 1.183 59.303 58.200 -0.134 0.000 0.949 56 S CB 0.005 63.101 63.200 -0.175 0.000 0.774 56 S HN 1.356 nan 8.310 nan 0.000 0.510 57 R N 0.022 120.400 120.500 -0.203 0.000 2.663 57 R HA 0.561 4.900 4.340 -0.002 0.000 0.267 57 R C -1.530 174.665 176.300 -0.175 0.000 1.038 57 R CA -0.569 55.349 56.100 -0.304 0.000 0.886 57 R CB 0.934 30.883 30.300 -0.586 0.000 1.249 57 R HN 0.186 nan 8.270 nan 0.000 0.463 58 T N -1.290 113.100 114.554 -0.274 0.000 2.896 58 T HA 0.683 5.032 4.350 -0.002 0.000 0.297 58 T C -1.145 173.315 174.700 -0.399 0.000 1.108 58 T CA -0.695 61.291 62.100 -0.190 0.000 1.004 58 T CB 1.563 70.337 68.868 -0.158 0.000 1.159 58 T HN 0.520 nan 8.240 nan 0.000 0.499 59 Y N -0.507 119.753 120.300 -0.068 0.000 2.534 59 Y HA 0.671 5.220 4.550 -0.001 0.000 0.345 59 Y C -1.172 174.679 175.900 -0.082 0.000 1.031 59 Y CA -1.113 57.081 58.100 0.156 0.000 1.022 59 Y CB 2.165 40.946 38.460 0.536 0.000 1.292 59 Y HN 0.740 nan 8.280 nan 0.000 0.459 60 Y N -0.222 120.330 120.300 0.420 0.000 2.512 60 Y HA 0.635 5.184 4.550 -0.001 0.000 0.348 60 Y C 0.607 176.599 175.900 0.154 0.000 0.990 60 Y CA -1.538 56.621 58.100 0.098 0.000 1.033 60 Y CB 1.797 40.291 38.460 0.056 0.000 1.259 60 Y HN 0.744 nan 8.280 nan 0.000 0.461 61 G N 0.816 109.630 108.800 0.024 0.000 2.544 61 G HA2 0.013 3.972 3.960 -0.002 0.000 0.242 61 G HA3 0.013 3.972 3.960 -0.002 0.000 0.242 61 G C 0.343 175.348 174.900 0.175 0.000 1.247 61 G CA -0.305 44.927 45.100 0.220 0.000 0.840 61 G HN 0.783 nan 8.290 nan 0.000 0.578 62 D N 0.401 120.913 120.400 0.188 0.000 2.218 62 D HA -0.151 4.488 4.640 -0.002 0.000 0.204 62 D C 2.659 178.980 176.300 0.035 0.000 0.976 62 D CA 1.758 55.825 54.000 0.112 0.000 0.853 62 D CB 0.129 40.996 40.800 0.111 0.000 0.939 62 D HN 0.455 nan 8.370 nan 0.000 0.481 63 S N -0.239 115.466 115.700 0.009 0.000 2.528 63 S HA -0.016 4.453 4.470 -0.002 0.000 0.219 63 S C 1.809 176.297 174.600 -0.187 0.000 0.985 63 S CA 0.380 58.544 58.200 -0.060 0.000 0.914 63 S CB 0.167 63.347 63.200 -0.034 0.000 0.776 63 S HN 0.191 nan 8.310 nan 0.000 0.526 64 V N -1.114 118.650 119.914 -0.250 0.000 3.477 64 V HA 0.348 4.467 4.120 -0.002 0.000 0.297 64 V C 0.435 176.318 176.094 -0.351 0.000 1.433 64 V CA -0.589 61.387 62.300 -0.540 0.000 1.052 64 V CB -0.823 30.555 31.823 -0.742 0.000 0.895 64 V HN 0.489 nan 8.190 nan 0.000 0.438 65 K N 1.450 121.752 120.400 -0.164 0.000 2.451 65 K HA 0.475 4.794 4.320 -0.002 0.000 0.280 65 K C 1.111 177.598 176.600 -0.188 0.000 1.020 65 K CA 0.665 56.865 56.287 -0.146 0.000 1.008 65 K CB 0.549 33.053 32.500 0.006 0.000 0.917 65 K HN 0.809 nan 8.250 nan 0.000 0.478 66 G N 2.953 111.594 108.800 -0.264 0.000 2.234 66 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 66 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 66 G C 1.005 175.822 174.900 -0.138 0.000 0.987 66 G CA 0.462 45.456 45.100 -0.176 0.000 0.625 66 G HN 0.719 nan 8.290 nan 0.000 0.532 67 R N -1.393 119.027 120.500 -0.133 0.000 2.257 67 R HA 0.380 4.719 4.340 -0.002 0.000 0.195 67 R C 0.096 176.545 176.300 0.248 0.000 0.921 67 R CA 0.224 56.337 56.100 0.022 0.000 1.069 67 R CB 0.421 30.721 30.300 0.001 0.000 1.115 67 R HN 0.259 nan 8.270 nan 0.000 0.571 68 F N 0.762 120.594 119.950 -0.197 0.000 2.492 68 F HA 0.430 4.956 4.527 -0.002 0.000 0.327 68 F C 0.106 175.799 175.800 -0.179 0.000 1.079 68 F CA -1.242 56.668 58.000 -0.150 0.000 0.967 68 F CB 2.036 40.991 39.000 -0.075 0.000 1.169 68 F HN -0.308 nan 8.300 nan 0.000 0.472 69 T N 4.220 118.842 114.554 0.112 0.000 2.881 69 T HA 0.484 4.833 4.350 -0.002 0.000 0.291 69 T C -0.517 174.332 174.700 0.249 0.000 0.990 69 T CA -0.385 61.821 62.100 0.177 0.000 0.976 69 T CB 1.508 70.416 68.868 0.068 0.000 0.970 69 T HN 0.490 nan 8.240 nan 0.000 0.438 70 I N 3.497 124.305 120.570 0.397 0.000 2.428 70 I HA 0.678 4.847 4.170 -0.002 0.000 0.296 70 I C -0.084 176.197 176.117 0.274 0.000 0.985 70 I CA -0.035 61.458 61.300 0.321 0.000 1.260 70 I CB 0.906 39.096 38.000 0.316 0.000 1.389 70 I HN 0.820 nan 8.210 nan 0.000 0.484 71 S N 6.774 122.659 115.700 0.309 0.000 2.638 71 S HA 0.743 5.212 4.470 -0.002 0.000 0.274 71 S C -1.000 173.808 174.600 0.348 0.000 1.157 71 S CA -1.065 57.305 58.200 0.282 0.000 0.826 71 S CB 2.143 65.494 63.200 0.252 0.000 1.139 71 S HN 0.844 nan 8.310 nan 0.000 0.474 72 R N -0.142 120.536 120.500 0.297 0.000 2.808 72 R HA 0.709 5.048 4.340 -0.002 0.000 0.272 72 R C -2.118 174.364 176.300 0.304 0.000 0.995 72 R CA -0.749 55.533 56.100 0.302 0.000 0.917 72 R CB 1.463 31.913 30.300 0.250 0.000 1.217 72 R HN 0.579 nan 8.270 nan 0.000 0.471 73 D N 0.843 121.422 120.400 0.298 0.000 2.446 73 D HA 0.225 4.864 4.640 -0.002 0.000 0.251 73 D C -0.361 176.080 176.300 0.235 0.000 1.137 73 D CA -0.440 53.706 54.000 0.243 0.000 0.890 73 D CB 0.992 41.942 40.800 0.249 0.000 1.071 73 D HN 0.706 nan 8.370 nan 0.000 0.528 74 N N 0.644 119.488 118.700 0.241 0.000 2.309 74 N HA -0.163 4.576 4.740 -0.002 0.000 0.182 74 N C 1.795 177.408 175.510 0.170 0.000 1.018 74 N CA 0.940 54.162 53.050 0.286 0.000 0.876 74 N CB 0.335 38.934 38.487 0.186 0.000 0.972 74 N HN 0.366 nan 8.380 nan 0.000 0.434 75 S N 0.726 116.489 115.700 0.104 0.000 2.423 75 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 75 S C 1.406 176.017 174.600 0.017 0.000 1.014 75 S CA 0.843 59.077 58.200 0.057 0.000 0.965 75 S CB 0.029 63.258 63.200 0.049 0.000 0.785 75 S HN 0.203 nan 8.310 nan 0.000 0.495 76 K N 0.398 120.798 120.400 0.000 0.000 2.399 76 K HA 0.336 4.655 4.320 -0.002 0.000 0.204 76 K C -0.162 176.316 176.600 -0.204 0.000 1.023 76 K CA -0.323 55.926 56.287 -0.062 0.000 1.127 76 K CB 0.223 32.715 32.500 -0.013 0.000 0.856 76 K HN 0.196 nan 8.250 nan 0.000 0.514 77 R N 0.623 120.938 120.500 -0.307 0.000 3.627 77 R HA -0.138 4.201 4.340 -0.002 0.000 0.281 77 R C -0.828 174.762 176.300 -1.182 0.000 1.140 77 R CA 0.829 56.416 56.100 -0.854 0.000 0.761 77 R CB -2.301 27.642 30.300 -0.594 0.000 1.181 77 R HN 0.097 nan 8.270 nan 0.000 0.472 78 T N 0.373 114.478 114.554 -0.749 0.000 2.863 78 T HA 0.571 4.920 4.350 -0.002 0.000 0.285 78 T C -0.681 173.778 174.700 -0.401 0.000 1.009 78 T CA -0.732 61.016 62.100 -0.587 0.000 0.989 78 T CB 2.112 70.683 68.868 -0.495 0.000 1.004 78 T HN 0.149 nan 8.240 nan 0.000 0.455 79 L N 3.312 124.347 121.223 -0.314 0.000 2.329 79 L HA 0.727 5.066 4.340 -0.002 0.000 0.279 79 L C -1.763 175.035 176.870 -0.119 0.000 1.014 79 L CA -0.464 54.357 54.840 -0.033 0.000 0.814 79 L CB 0.797 42.916 42.059 0.100 0.000 1.257 79 L HN 0.609 nan 8.230 nan 0.000 0.424 80 Y N 4.277 124.806 120.300 0.382 0.000 2.598 80 Y HA 0.750 5.299 4.550 -0.001 0.000 0.340 80 Y C -0.251 175.822 175.900 0.289 0.000 1.038 80 Y CA -0.803 57.484 58.100 0.312 0.000 1.100 80 Y CB 2.079 40.626 38.460 0.146 0.000 1.281 80 Y HN 0.562 nan 8.280 nan 0.000 0.488 81 M N 1.781 121.459 119.600 0.130 0.000 2.277 81 M HA 0.311 4.790 4.480 -0.002 0.000 0.282 81 M C -1.823 174.308 176.300 -0.281 0.000 1.074 81 M CA -0.487 54.672 55.300 -0.236 0.000 0.954 81 M CB 1.785 33.825 32.600 -0.934 0.000 1.672 81 M HN 0.558 nan 8.290 nan 0.000 0.471 82 Q N 5.027 124.702 119.800 -0.209 0.000 2.368 82 Q HA 0.490 4.829 4.340 -0.002 0.000 0.256 82 Q C -1.527 174.261 176.000 -0.354 0.000 0.980 82 Q CA -0.012 55.658 55.803 -0.221 0.000 0.887 82 Q CB 1.514 30.187 28.738 -0.109 0.000 1.221 82 Q HN 0.781 nan 8.270 nan 0.000 0.458 83 M N 3.385 122.682 119.600 -0.505 0.000 2.066 83 M HA 0.385 4.864 4.480 -0.002 0.000 0.340 83 M C -0.235 175.892 176.300 -0.288 0.000 1.053 83 M CA -0.372 54.481 55.300 -0.745 0.000 0.983 83 M CB 0.934 32.873 32.600 -1.103 0.000 1.520 83 M HN 0.277 nan 8.290 nan 0.000 0.428 84 N N 0.512 119.178 118.700 -0.056 0.000 2.471 84 N HA 0.397 5.136 4.740 -0.002 0.000 0.288 84 N C -0.276 175.284 175.510 0.084 0.000 1.220 84 N CA -0.360 52.690 53.050 -0.001 0.000 0.893 84 N CB 1.853 40.338 38.487 -0.003 0.000 1.256 84 N HN 0.654 nan 8.380 nan 0.000 0.534 85 S N -0.033 115.692 115.700 0.041 0.000 3.559 85 S HA -0.177 4.292 4.470 -0.002 0.000 0.369 85 S C 0.238 174.883 174.600 0.076 0.000 0.987 85 S CA 0.174 58.400 58.200 0.043 0.000 1.187 85 S CB -1.621 61.597 63.200 0.030 0.000 0.914 85 S HN 0.379 nan 8.310 nan 0.000 0.480 86 L N 0.939 122.207 121.223 0.074 0.000 2.453 86 L HA 0.256 4.595 4.340 -0.002 0.000 0.272 86 L C 1.069 177.971 176.870 0.054 0.000 1.182 86 L CA 0.552 55.449 54.840 0.094 0.000 0.858 86 L CB 0.339 42.424 42.059 0.044 0.000 1.120 86 L HN 0.320 nan 8.230 nan 0.000 0.474 87 R N 0.065 120.605 120.500 0.065 0.000 2.854 87 R HA 0.298 4.637 4.340 -0.002 0.000 0.271 87 R C 1.102 177.422 176.300 0.033 0.000 0.996 87 R CA -0.257 55.861 56.100 0.030 0.000 0.961 87 R CB 1.555 31.868 30.300 0.021 0.000 1.182 87 R HN 0.742 nan 8.270 nan 0.000 0.479 88 T N -1.390 113.166 114.554 0.003 0.000 2.699 88 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 88 T C 1.239 175.950 174.700 0.018 0.000 1.036 88 T CA 1.490 63.585 62.100 -0.008 0.000 1.147 88 T CB -0.193 68.651 68.868 -0.040 0.000 0.862 88 T HN 0.530 nan 8.240 nan 0.000 0.446 89 E N 1.548 121.760 120.200 0.020 0.000 2.331 89 E HA -0.080 4.269 4.350 -0.002 0.000 0.199 89 E C 1.636 178.278 176.600 0.069 0.000 1.008 89 E CA 0.967 57.385 56.400 0.031 0.000 0.843 89 E CB -0.418 29.292 29.700 0.018 0.000 0.761 89 E HN 0.600 nan 8.360 nan 0.000 0.507 90 D N -0.055 120.413 120.400 0.113 0.000 2.349 90 D HA -0.014 4.625 4.640 -0.002 0.000 0.224 90 D C -0.162 176.286 176.300 0.246 0.000 1.029 90 D CA 0.358 54.489 54.000 0.219 0.000 0.879 90 D CB -0.047 40.937 40.800 0.306 0.000 0.906 90 D HN 0.033 nan 8.370 nan 0.000 0.528 91 T N 1.380 116.023 114.554 0.149 0.000 2.867 91 T HA 0.421 4.770 4.350 -0.002 0.000 0.297 91 T C 0.237 175.010 174.700 0.122 0.000 0.989 91 T CA 0.069 62.255 62.100 0.143 0.000 1.159 91 T CB 0.892 69.810 68.868 0.083 0.000 0.928 91 T HN 0.165 nan 8.240 nan 0.000 0.538 92 A N 3.053 125.958 122.820 0.141 0.000 2.522 92 A HA 0.563 4.882 4.320 -0.002 0.000 0.291 92 A C -1.124 176.450 177.584 -0.016 0.000 1.039 92 A CA -0.809 51.218 52.037 -0.017 0.000 0.643 92 A CB 0.707 19.548 19.000 -0.264 0.000 1.310 92 A HN 0.564 nan 8.150 nan 0.000 0.436 93 V N 1.158 121.005 119.914 -0.112 0.000 2.498 93 V HA 0.422 4.541 4.120 -0.002 0.000 0.279 93 V C -1.025 174.903 176.094 -0.277 0.000 1.048 93 V CA 0.133 62.350 62.300 -0.139 0.000 0.967 93 V CB 0.556 32.243 31.823 -0.226 0.000 0.988 93 V HN 0.649 nan 8.190 nan 0.000 0.473 94 Y N 4.347 124.587 120.300 -0.100 0.000 2.331 94 Y HA 0.579 5.128 4.550 -0.001 0.000 0.338 94 Y C -0.333 175.639 175.900 0.119 0.000 0.992 94 Y CA -0.575 57.573 58.100 0.080 0.000 1.121 94 Y CB 1.309 39.827 38.460 0.096 0.000 1.184 94 Y HN 0.532 nan 8.280 nan 0.000 0.469 95 Y N 1.973 122.555 120.300 0.470 0.000 2.377 95 Y HA 0.515 5.064 4.550 -0.001 0.000 0.339 95 Y C 0.246 176.255 175.900 0.182 0.000 1.011 95 Y CA -1.346 56.969 58.100 0.360 0.000 1.093 95 Y CB 1.123 39.820 38.460 0.395 0.000 1.201 95 Y HN 0.677 nan 8.280 nan 0.000 0.455 96 c N 0.816 119.413 118.600 -0.006 0.000 2.366 96 c HA 1.005 5.574 4.570 -0.002 0.000 0.345 96 c C 0.055 173.998 174.090 -0.245 0.000 1.209 96 c CA -0.774 55.246 56.329 -0.515 0.000 2.050 96 c CB 0.176 42.118 42.510 -0.947 0.000 2.359 96 c HN 1.007 nan 8.230 nan 0.000 0.527 97 A N 2.511 125.145 122.820 -0.310 0.000 2.515 97 A HA 0.812 5.131 4.320 -0.002 0.000 0.298 97 A C -0.608 176.905 177.584 -0.118 0.000 1.059 97 A CA -0.686 51.147 52.037 -0.340 0.000 0.698 97 A CB 1.111 19.603 19.000 -0.847 0.000 1.289 97 A HN 1.027 nan 8.150 nan 0.000 0.404 98 R N 1.181 121.619 120.500 -0.103 0.000 2.410 98 R HA 0.275 4.614 4.340 -0.002 0.000 0.288 98 R C -1.046 175.236 176.300 -0.031 0.000 1.051 98 R CA -0.417 55.634 56.100 -0.081 0.000 1.021 98 R CB 0.740 30.863 30.300 -0.295 0.000 1.032 98 R HN 0.818 nan 8.270 nan 0.000 0.481 99 D N 4.769 125.191 120.400 0.037 0.000 2.225 99 D HA 0.127 4.766 4.640 -0.002 0.000 0.248 99 D C -1.569 174.733 176.300 0.003 0.000 1.096 99 D CA -1.997 51.997 54.000 -0.010 0.000 0.863 99 D CB 1.880 42.684 40.800 0.006 0.000 1.156 99 D HN 0.370 nan 8.370 nan 0.000 0.450 100 P HA -0.069 nan 4.420 nan 0.000 0.217 100 P C -0.336 176.989 177.300 0.042 0.000 1.151 100 P CA 0.720 63.834 63.100 0.023 0.000 0.828 100 P CB 0.464 32.138 31.700 -0.043 0.000 0.788 101 D N -0.293 120.070 120.400 -0.062 0.000 2.232 101 D HA 0.174 4.813 4.640 -0.002 0.000 0.242 101 D C 1.186 177.358 176.300 -0.212 0.000 1.093 101 D CA -0.479 53.449 54.000 -0.121 0.000 0.845 101 D CB 1.207 41.934 40.800 -0.122 0.000 1.124 101 D HN -0.083 nan 8.370 nan 0.000 0.467 102 I N 1.891 122.283 120.570 -0.297 0.000 2.315 102 I HA -0.228 3.941 4.170 -0.002 0.000 0.251 102 I C 1.329 177.212 176.117 -0.389 0.000 1.125 102 I CA 1.242 62.275 61.300 -0.445 0.000 1.392 102 I CB 0.241 37.908 38.000 -0.555 0.000 1.065 102 I HN 0.379 nan 8.210 nan 0.000 0.424 103 L N 0.672 121.744 121.223 -0.251 0.000 2.627 103 L HA 0.080 4.419 4.340 -0.002 0.000 0.233 103 L C -0.029 176.697 176.870 -0.240 0.000 1.144 103 L CA 0.060 54.812 54.840 -0.146 0.000 0.892 103 L CB -1.133 40.909 42.059 -0.028 0.000 1.039 103 L HN 0.265 nan 8.230 nan 0.000 0.442 104 T N 0.010 114.329 114.554 -0.392 0.000 1.377 104 T HA -0.166 4.183 4.350 -0.002 0.000 0.677 104 T C 0.880 175.494 174.700 -0.144 0.000 0.963 104 T CA 0.359 62.196 62.100 -0.439 0.000 3.590 104 T CB -0.595 67.709 68.868 -0.941 0.000 2.055 104 T HN 0.466 nan 8.240 nan 0.000 0.401 105 A N 3.175 125.913 122.820 -0.136 0.000 2.119 105 A HA 0.513 4.831 4.320 -0.002 0.000 0.216 105 A C 1.096 178.693 177.584 0.022 0.000 1.152 105 A CA 0.702 52.700 52.037 -0.064 0.000 0.708 105 A CB -0.462 18.461 19.000 -0.129 0.000 0.805 105 A HN 1.388 nan 8.150 nan 0.000 0.460 106 F N 0.260 120.062 119.950 -0.248 0.000 3.039 106 F HA -0.220 4.306 4.527 -0.002 0.000 0.287 106 F C 0.839 176.181 175.800 -0.762 0.000 0.956 106 F CA 0.602 58.382 58.000 -0.367 0.000 0.971 106 F CB -1.983 36.811 39.000 -0.344 0.000 0.943 106 F HN 0.424 nan 8.300 nan 0.000 0.766 107 S N -1.349 113.852 115.700 -0.832 0.000 2.806 107 S HA 0.925 5.394 4.470 -0.002 0.000 0.306 107 S C -0.911 172.862 174.600 -1.378 0.000 1.167 107 S CA -0.957 56.513 58.200 -1.217 0.000 0.847 107 S CB 2.429 65.328 63.200 -0.502 0.000 1.216 107 S HN 0.103 nan 8.310 nan 0.000 0.532 108 F N 1.695 121.521 119.950 -0.206 0.000 2.646 108 F HA 0.361 4.887 4.527 -0.002 0.000 0.364 108 F C 0.506 176.228 175.800 -0.131 0.000 1.137 108 F CA -1.089 56.716 58.000 -0.325 0.000 1.085 108 F CB 1.358 39.974 39.000 -0.640 0.000 1.331 108 F HN 0.735 nan 8.300 nan 0.000 0.472 109 D N 0.435 120.802 120.400 -0.056 0.000 2.305 109 D HA -0.029 4.610 4.640 -0.002 0.000 0.206 109 D C -0.201 175.986 176.300 -0.190 0.000 0.974 109 D CA 0.836 54.782 54.000 -0.089 0.000 0.871 109 D CB 0.000 40.718 40.800 -0.137 0.000 0.947 109 D HN 0.336 nan 8.370 nan 0.000 0.516 110 Y N -1.337 118.937 120.300 -0.043 0.000 2.462 110 Y HA 0.469 5.018 4.550 -0.002 0.000 0.346 110 Y C -0.953 174.969 175.900 0.037 0.000 0.976 110 Y CA -1.135 56.983 58.100 0.030 0.000 1.044 110 Y CB 1.651 40.033 38.460 -0.130 0.000 1.230 110 Y HN -0.234 nan 8.280 nan 0.000 0.455 111 W N 0.946 122.299 121.300 0.088 0.000 2.819 111 W HA 0.679 5.338 4.660 -0.002 0.000 0.337 111 W C 0.345 176.922 176.519 0.097 0.000 1.077 111 W CA -1.004 56.362 57.345 0.035 0.000 1.226 111 W CB 1.600 30.999 29.460 -0.102 0.000 1.419 111 W HN 0.682 nan 8.180 nan 0.000 0.502 112 G N 0.964 109.971 108.800 0.346 0.000 2.494 112 G HA2 0.201 4.160 3.960 -0.002 0.000 0.270 112 G HA3 0.201 4.160 3.960 -0.002 0.000 0.270 112 G C 0.675 175.801 174.900 0.377 0.000 1.423 112 G CA -0.143 45.129 45.100 0.286 0.000 1.055 112 G HN 0.490 nan 8.290 nan 0.000 0.536 113 Q N -0.717 119.253 119.800 0.283 0.000 2.302 113 Q HA 0.285 4.624 4.340 -0.002 0.000 0.202 113 Q C 0.884 177.033 176.000 0.248 0.000 0.936 113 Q CA 1.169 57.127 55.803 0.258 0.000 0.886 113 Q CB -0.139 28.690 28.738 0.152 0.000 0.986 113 Q HN 1.805 nan 8.270 nan 0.000 0.487 114 G N 0.498 109.398 108.800 0.167 0.000 2.675 114 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.686 114 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.686 114 G C -1.391 173.496 174.900 -0.022 0.000 1.215 114 G CA -0.273 44.743 45.100 -0.139 0.000 0.777 114 G HN 0.617 nan 8.290 nan 0.000 0.638 115 V N 2.891 122.811 119.914 0.010 0.000 2.686 115 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 115 V C -0.137 176.003 176.094 0.077 0.000 1.065 115 V CA -0.858 61.479 62.300 0.061 0.000 0.894 115 V CB 1.594 33.480 31.823 0.105 0.000 1.004 115 V HN 1.601 nan 8.190 nan 0.000 0.424 116 L N 7.294 128.556 121.223 0.065 0.000 2.349 116 L HA 0.653 4.992 4.340 -0.002 0.000 0.275 116 L C -0.582 176.354 176.870 0.110 0.000 1.115 116 L CA 0.498 55.395 54.840 0.094 0.000 0.820 116 L CB 1.504 43.606 42.059 0.071 0.000 1.135 116 L HN 0.533 nan 8.230 nan 0.000 0.445 117 V N 4.239 124.253 119.914 0.167 0.000 2.444 117 V HA 0.475 4.594 4.120 -0.002 0.000 0.294 117 V C -0.149 176.032 176.094 0.146 0.000 1.022 117 V CA -0.501 61.873 62.300 0.124 0.000 0.850 117 V CB 1.669 33.536 31.823 0.074 0.000 0.992 117 V HN 0.859 nan 8.190 nan 0.000 0.426 118 T N 4.573 119.200 114.554 0.121 0.000 2.770 118 T HA 0.551 4.900 4.350 -0.002 0.000 0.283 118 T C -0.340 174.428 174.700 0.112 0.000 0.988 118 T CA -0.383 61.800 62.100 0.138 0.000 0.957 118 T CB 1.535 70.520 68.868 0.194 0.000 0.930 118 T HN 0.326 nan 8.240 nan 0.000 0.443 119 V N 3.199 123.161 119.914 0.080 0.000 2.357 119 V HA 0.742 4.861 4.120 -0.002 0.000 0.284 119 V C 0.039 176.124 176.094 -0.015 0.000 1.018 119 V CA -0.500 61.823 62.300 0.039 0.000 0.841 119 V CB 1.353 33.200 31.823 0.040 0.000 0.991 119 V HN 0.905 nan 8.190 nan 0.000 0.437 120 S N 2.507 118.170 115.700 -0.063 0.000 2.536 120 S HA 0.412 4.881 4.470 -0.002 0.000 0.271 120 S C 0.773 175.221 174.600 -0.253 0.000 1.134 120 S CA 0.108 58.177 58.200 -0.218 0.000 0.897 120 S CB 2.192 65.138 63.200 -0.425 0.000 1.094 120 S HN 0.900 nan 8.310 nan 0.000 0.473 121 S N 2.610 118.158 115.700 -0.254 0.000 2.558 121 S HA 0.380 4.849 4.470 -0.002 0.000 0.217 121 S C 0.937 175.371 174.600 -0.276 0.000 0.975 121 S CA 0.218 58.296 58.200 -0.203 0.000 0.912 121 S CB -0.304 62.816 63.200 -0.134 0.000 0.776 121 S HN 1.102 nan 8.310 nan 0.000 0.526 122 A N 1.791 124.308 122.820 -0.506 0.000 2.466 122 A HA 0.559 4.878 4.320 -0.002 0.000 0.238 122 A C 0.540 177.948 177.584 -0.294 0.000 1.074 122 A CA -0.260 51.489 52.037 -0.480 0.000 0.774 122 A CB 0.115 18.680 19.000 -0.727 0.000 1.015 122 A HN 0.410 nan 8.150 nan 0.000 0.498 123 S N -0.281 115.399 115.700 -0.034 0.000 2.722 123 S HA 0.471 4.940 4.470 -0.002 0.000 0.292 123 S C 0.259 175.031 174.600 0.287 0.000 1.135 123 S CA -0.531 57.745 58.200 0.127 0.000 1.003 123 S CB 1.066 64.312 63.200 0.076 0.000 1.067 123 S HN 0.758 nan 8.310 nan 0.000 0.546 124 T N 2.760 117.488 114.554 0.290 0.000 2.831 124 T HA 0.108 4.457 4.350 -0.002 0.000 0.291 124 T C -0.024 174.818 174.700 0.236 0.000 0.981 124 T CA 0.705 62.980 62.100 0.291 0.000 1.174 124 T CB -0.384 68.595 68.868 0.185 0.000 0.929 124 T HN 0.392 nan 8.240 nan 0.000 0.532 125 K N 2.371 122.940 120.400 0.283 0.000 2.507 125 K HA 0.545 4.864 4.320 -0.002 0.000 0.251 125 K C 0.166 176.865 176.600 0.165 0.000 0.943 125 K CA -0.720 55.681 56.287 0.190 0.000 0.794 125 K CB 1.577 34.171 32.500 0.157 0.000 1.188 125 K HN 0.697 nan 8.250 nan 0.000 0.428 126 G N 3.658 112.531 108.800 0.121 0.000 2.507 126 G HA2 0.359 4.318 3.960 -0.002 0.000 0.271 126 G HA3 0.359 4.318 3.960 -0.002 0.000 0.271 126 G C -2.413 172.475 174.900 -0.019 0.000 1.189 126 G CA -1.079 44.052 45.100 0.051 0.000 0.859 126 G HN 0.442 nan 8.290 nan 0.000 0.542 127 P HA 0.214 nan 4.420 nan 0.000 0.274 127 P C -0.492 176.743 177.300 -0.108 0.000 1.246 127 P CA -0.361 62.710 63.100 -0.048 0.000 0.795 127 P CB 1.246 32.884 31.700 -0.104 0.000 1.006 128 S N 0.260 115.870 115.700 -0.151 0.000 2.422 128 S HA 0.337 4.806 4.470 -0.002 0.000 0.308 128 S C -0.031 174.205 174.600 -0.607 0.000 1.097 128 S CA -0.597 57.357 58.200 -0.409 0.000 1.099 128 S CB 0.461 63.433 63.200 -0.380 0.000 0.976 128 S HN 0.179 nan 8.310 nan 0.000 0.471 129 V N 5.009 124.559 119.914 -0.606 0.000 2.394 129 V HA 0.541 4.660 4.120 -0.002 0.000 0.282 129 V C -0.947 174.853 176.094 -0.490 0.000 1.031 129 V CA -0.450 61.607 62.300 -0.404 0.000 0.881 129 V CB 0.478 32.161 31.823 -0.232 0.000 0.982 129 V HN 0.721 nan 8.190 nan 0.000 0.451 130 F N 6.081 126.045 119.950 0.024 0.000 2.540 130 F HA 0.623 5.149 4.527 -0.002 0.000 0.317 130 F C -2.220 173.608 175.800 0.046 0.000 1.104 130 F CA -2.730 55.289 58.000 0.031 0.000 0.913 130 F CB 2.331 41.351 39.000 0.032 0.000 1.170 130 F HN 0.293 nan 8.300 nan 0.000 0.450 131 P HA 0.315 nan 4.420 nan 0.000 0.278 131 P C -0.990 176.409 177.300 0.165 0.000 1.238 131 P CA -0.249 62.959 63.100 0.180 0.000 0.794 131 P CB 1.594 33.385 31.700 0.152 0.000 0.955 132 L N 1.933 123.250 121.223 0.158 0.000 2.408 132 L HA 0.461 4.800 4.340 -0.002 0.000 0.257 132 L C 0.700 177.629 176.870 0.097 0.000 1.053 132 L CA -0.869 54.039 54.840 0.113 0.000 0.922 132 L CB 1.003 43.128 42.059 0.109 0.000 1.261 132 L HN 0.376 nan 8.230 nan 0.000 0.458 133 A N 4.547 127.416 122.820 0.082 0.000 2.407 133 A HA 0.609 4.928 4.320 -0.002 0.000 0.248 133 A C -1.811 175.797 177.584 0.039 0.000 1.082 133 A CA -0.739 51.339 52.037 0.068 0.000 0.785 133 A CB -0.217 18.822 19.000 0.065 0.000 1.020 133 A HN 0.461 nan 8.150 nan 0.000 0.489 144 A N 1.401 124.185 122.820 -0.061 0.000 2.469 144 A HA 1.028 5.347 4.320 -0.002 0.000 0.299 144 A C -0.811 176.710 177.584 -0.106 0.000 1.098 144 A CA -0.655 51.342 52.037 -0.067 0.000 0.737 144 A CB 1.624 20.586 19.000 -0.063 0.000 1.312 144 A HN 1.420 nan 8.150 nan 0.000 0.414 145 A N 0.677 123.442 122.820 -0.091 0.000 2.355 145 A HA 0.833 5.152 4.320 -0.002 0.000 0.317 145 A C -0.823 176.698 177.584 -0.104 0.000 1.094 145 A CA -0.437 51.538 52.037 -0.104 0.000 0.764 145 A CB 0.543 19.514 19.000 -0.048 0.000 1.230 145 A HN 1.827 nan 8.150 nan 0.000 0.448 146 L N -0.314 120.817 121.223 -0.153 0.000 2.491 146 L HA 1.071 5.410 4.340 -0.002 0.000 0.254 146 L C 0.131 176.968 176.870 -0.054 0.000 1.048 146 L CA -0.127 54.660 54.840 -0.089 0.000 0.855 146 L CB 1.296 43.285 42.059 -0.118 0.000 1.466 146 L HN 1.301 nan 8.230 nan 0.000 0.409 147 G N -1.494 107.389 108.800 0.138 0.000 2.494 147 G HA2 0.563 4.522 3.960 -0.002 0.000 0.308 147 G HA3 0.563 4.522 3.960 -0.002 0.000 0.308 147 G C -2.072 173.078 174.900 0.416 0.000 1.263 147 G CA -0.355 44.960 45.100 0.358 0.000 0.840 147 G HN 0.776 nan 8.290 nan 0.000 0.479 148 c N -0.388 118.438 118.600 0.376 0.000 2.535 148 c HA 0.677 5.246 4.570 -0.002 0.000 0.319 148 c C -0.485 173.706 174.090 0.169 0.000 1.171 148 c CA -0.565 55.889 56.329 0.208 0.000 1.394 148 c CB 0.672 43.221 42.510 0.064 0.000 1.990 148 c HN 0.788 nan 8.230 nan 0.000 0.466 149 L N 4.640 125.964 121.223 0.167 0.000 2.265 149 L HA 0.633 4.972 4.340 -0.002 0.000 0.288 149 L C -0.466 176.481 176.870 0.129 0.000 1.058 149 L CA 0.299 55.242 54.840 0.172 0.000 0.809 149 L CB 0.985 43.181 42.059 0.228 0.000 1.179 149 L HN 0.523 nan 8.230 nan 0.000 0.429 150 V N 5.748 125.727 119.914 0.108 0.000 2.277 150 V HA 0.402 4.521 4.120 -0.002 0.000 0.269 150 V C 0.053 176.261 176.094 0.190 0.000 1.036 150 V CA -0.621 61.716 62.300 0.062 0.000 0.821 150 V CB 0.565 32.385 31.823 -0.005 0.000 1.052 150 V HN 0.772 nan 8.190 nan 0.000 0.462 151 K N 3.095 123.592 120.400 0.163 0.000 2.207 151 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 151 K C -0.382 176.330 176.600 0.186 0.000 0.941 151 K CA -0.372 56.038 56.287 0.205 0.000 0.825 151 K CB 1.064 33.713 32.500 0.247 0.000 1.119 151 K HN 0.503 nan 8.250 nan 0.000 0.430 152 D N 2.264 122.748 120.400 0.140 0.000 2.718 152 D HA -0.214 4.425 4.640 -0.002 0.000 0.242 152 D C -1.265 175.099 176.300 0.105 0.000 1.123 152 D CA 1.271 55.316 54.000 0.074 0.000 0.690 152 D CB -1.401 39.447 40.800 0.079 0.000 1.059 152 D HN 0.517 nan 8.370 nan 0.000 0.429 153 Y N -1.564 118.766 120.300 0.051 0.000 2.528 153 Y HA 0.798 5.347 4.550 -0.002 0.000 0.335 153 Y C -0.793 175.241 175.900 0.222 0.000 1.093 153 Y CA -1.682 56.399 58.100 -0.031 0.000 1.134 153 Y CB 1.412 39.668 38.460 -0.340 0.000 1.253 153 Y HN -0.049 nan 8.280 nan 0.000 0.478 154 F N 3.519 123.572 119.950 0.172 0.000 2.628 154 F HA 0.659 5.184 4.527 -0.002 0.000 0.309 154 F C -2.892 173.135 175.800 0.380 0.000 1.108 154 F CA -2.382 55.776 58.000 0.264 0.000 0.971 154 F CB 2.440 41.528 39.000 0.147 0.000 1.279 154 F HN 0.456 nan 8.300 nan 0.000 0.441 155 P HA 0.222 nan 4.420 nan 0.000 0.317 155 P C -1.041 176.179 177.300 -0.134 0.000 1.307 155 P CA -0.188 62.396 63.100 -0.860 0.000 0.749 155 P CB 0.879 32.015 31.700 -0.940 0.000 1.377 156 E N 0.385 120.400 120.200 -0.309 0.000 2.392 156 E HA 0.283 4.632 4.350 -0.002 0.000 0.259 156 E C -1.868 174.673 176.600 -0.098 0.000 1.108 156 E CA -1.559 54.723 56.400 -0.198 0.000 0.916 156 E CB -0.434 29.017 29.700 -0.416 0.000 0.989 156 E HN 0.306 nan 8.360 nan 0.000 0.432 157 P HA 0.366 nan 4.420 nan 0.000 0.288 157 P C -1.333 175.944 177.300 -0.038 0.000 1.297 157 P CA -0.622 62.447 63.100 -0.052 0.000 0.864 157 P CB 1.446 33.102 31.700 -0.075 0.000 1.237 158 V N -0.780 119.052 119.914 -0.136 0.000 2.823 158 V HA 0.508 4.627 4.120 -0.002 0.000 0.312 158 V C -0.615 175.390 176.094 -0.148 0.000 1.072 158 V CA -0.319 61.848 62.300 -0.223 0.000 0.937 158 V CB 2.354 33.802 31.823 -0.625 0.000 1.013 158 V HN 0.655 nan 8.190 nan 0.000 0.430 159 T N 4.142 118.618 114.554 -0.131 0.000 2.824 159 T HA 0.656 5.005 4.350 -0.002 0.000 0.282 159 T C -1.043 173.588 174.700 -0.115 0.000 0.993 159 T CA -0.294 61.747 62.100 -0.099 0.000 0.967 159 T CB 1.482 70.300 68.868 -0.083 0.000 0.960 159 T HN 0.456 nan 8.240 nan 0.000 0.441 160 V N 3.136 122.993 119.914 -0.095 0.000 2.483 160 V HA 0.616 4.735 4.120 -0.002 0.000 0.297 160 V C -0.165 175.861 176.094 -0.113 0.000 1.027 160 V CA -0.671 61.550 62.300 -0.132 0.000 0.855 160 V CB 1.871 33.638 31.823 -0.093 0.000 0.995 160 V HN 0.924 nan 8.190 nan 0.000 0.424 161 S N 2.641 118.224 115.700 -0.195 0.000 2.638 161 S HA 0.713 5.182 4.470 -0.002 0.000 0.302 161 S C -1.507 172.890 174.600 -0.337 0.000 1.096 161 S CA -0.604 57.520 58.200 -0.126 0.000 0.953 161 S CB 1.717 64.879 63.200 -0.064 0.000 1.107 161 S HN 0.636 nan 8.310 nan 0.000 0.503 162 W N 1.624 122.944 121.300 0.033 0.000 2.532 162 W HA 0.459 5.119 4.660 -0.001 0.000 0.321 162 W C -0.067 176.487 176.519 0.058 0.000 1.037 162 W CA -0.309 57.072 57.345 0.061 0.000 1.220 162 W CB 0.463 29.974 29.460 0.085 0.000 1.361 162 W HN 0.673 nan 8.180 nan 0.000 0.468 163 N N 2.173 120.993 118.700 0.200 0.000 2.696 163 N HA -0.237 4.502 4.740 -0.002 0.000 0.256 163 N C 0.122 175.670 175.510 0.063 0.000 1.031 163 N CA 1.544 54.670 53.050 0.127 0.000 0.730 163 N CB -1.595 36.988 38.487 0.160 0.000 0.894 163 N HN 0.513 nan 8.380 nan 0.000 0.544 164 S N -2.692 113.018 115.700 0.017 0.000 3.587 164 S HA -0.142 4.327 4.470 -0.002 0.000 0.337 164 S C 1.433 176.043 174.600 0.016 0.000 1.119 164 S CA 1.760 59.960 58.200 -0.001 0.000 0.976 164 S CB -1.588 61.610 63.200 -0.003 0.000 0.922 164 S HN 1.734 nan 8.310 nan 0.000 0.503 165 G N -0.316 108.509 108.800 0.041 0.000 2.195 165 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.246 165 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.246 165 G C 0.879 175.825 174.900 0.077 0.000 0.984 165 G CA 0.831 45.965 45.100 0.056 0.000 0.633 165 G HN 1.752 nan 8.290 nan 0.000 0.525 166 A N -0.894 121.974 122.820 0.081 0.000 2.125 166 A HA 0.493 4.812 4.320 -0.002 0.000 0.219 166 A C 1.140 178.783 177.584 0.099 0.000 1.156 166 A CA 1.795 53.877 52.037 0.075 0.000 0.671 166 A CB 0.003 19.040 19.000 0.062 0.000 0.794 166 A HN 1.486 nan 8.150 nan 0.000 0.459 167 L N -0.318 120.996 121.223 0.151 0.000 2.333 167 L HA 0.580 4.919 4.340 -0.002 0.000 0.280 167 L C 0.623 177.580 176.870 0.145 0.000 1.004 167 L CA 0.717 55.651 54.840 0.156 0.000 0.820 167 L CB 1.796 43.991 42.059 0.227 0.000 1.247 167 L HN 0.207 nan 8.230 nan 0.000 0.416 168 T N -1.421 113.185 114.554 0.086 0.000 2.989 168 T HA 0.121 4.470 4.350 -0.002 0.000 0.250 168 T C 0.543 175.260 174.700 0.028 0.000 0.981 168 T CA 0.527 62.667 62.100 0.067 0.000 0.980 168 T CB -0.328 68.573 68.868 0.054 0.000 1.133 168 T HN 0.634 nan 8.240 nan 0.000 0.489 169 S N 1.921 117.630 115.700 0.014 0.000 2.506 169 S HA 0.461 4.930 4.470 -0.002 0.000 0.291 169 S C 1.323 175.896 174.600 -0.044 0.000 1.230 169 S CA -0.008 58.187 58.200 -0.009 0.000 1.107 169 S CB -0.396 62.803 63.200 -0.003 0.000 0.942 169 S HN 1.500 nan 8.310 nan 0.000 0.502 170 G N 1.799 110.570 108.800 -0.048 0.000 2.248 170 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.263 170 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.263 170 G C -0.236 174.598 174.900 -0.110 0.000 1.082 170 G CA -0.138 44.916 45.100 -0.077 0.000 0.863 170 G HN 1.069 nan 8.290 nan 0.000 0.495 171 V N 0.603 120.480 119.914 -0.061 0.000 2.459 171 V HA 0.706 4.825 4.120 -0.002 0.000 0.295 171 V C -0.056 176.076 176.094 0.064 0.000 1.029 171 V CA -0.805 61.461 62.300 -0.056 0.000 0.874 171 V CB 1.919 33.754 31.823 0.020 0.000 0.985 171 V HN 0.543 nan 8.190 nan 0.000 0.438 172 H N 1.994 121.031 119.070 -0.056 0.000 3.013 172 H HA 0.530 5.085 4.556 -0.002 0.000 0.326 172 H C -0.520 174.765 175.328 -0.073 0.000 0.973 172 H CA -0.233 55.730 56.048 -0.143 0.000 1.369 172 H CB 1.561 31.150 29.762 -0.288 0.000 1.598 172 H HN 0.626 nan 8.280 nan 0.000 0.518 173 T N 6.234 120.554 114.554 -0.390 0.000 2.749 173 T HA 0.290 4.639 4.350 -0.002 0.000 0.287 173 T C -0.170 174.292 174.700 -0.397 0.000 0.970 173 T CA -0.361 61.636 62.100 -0.171 0.000 0.980 173 T CB -0.066 68.784 68.868 -0.029 0.000 0.924 173 T HN 0.247 nan 8.240 nan 0.000 0.456 174 F N 4.243 124.080 119.950 -0.188 0.000 2.380 174 F HA 0.380 4.906 4.527 -0.002 0.000 0.325 174 F C -1.394 174.390 175.800 -0.028 0.000 1.136 174 F CA -2.323 55.608 58.000 -0.116 0.000 1.171 174 F CB 0.088 39.087 39.000 -0.003 0.000 1.230 174 F HN 0.342 nan 8.300 nan 0.000 0.554 175 P HA 0.090 nan 4.420 nan 0.000 0.266 175 P C -0.869 176.536 177.300 0.175 0.000 1.195 175 P CA -0.243 62.942 63.100 0.141 0.000 0.768 175 P CB 0.389 32.165 31.700 0.126 0.000 0.838 176 A N 2.994 125.916 122.820 0.171 0.000 2.445 176 A HA 0.276 4.595 4.320 -0.002 0.000 0.242 176 A C -0.067 177.659 177.584 0.236 0.000 1.075 176 A CA -0.304 51.869 52.037 0.228 0.000 0.777 176 A CB 0.216 19.356 19.000 0.232 0.000 1.013 176 A HN 0.458 nan 8.150 nan 0.000 0.493 177 V N 4.000 124.044 119.914 0.216 0.000 2.417 177 V HA 0.479 4.598 4.120 -0.002 0.000 0.291 177 V C -0.608 175.545 176.094 0.099 0.000 1.024 177 V CA -0.800 61.587 62.300 0.145 0.000 0.861 177 V CB 1.353 33.228 31.823 0.087 0.000 0.985 177 V HN 0.878 nan 8.190 nan 0.000 0.436 178 L N 7.276 128.501 121.223 0.002 0.000 2.315 178 L HA 0.421 4.760 4.340 -0.002 0.000 0.283 178 L C 0.375 177.143 176.870 -0.169 0.000 1.089 178 L CA 0.664 55.329 54.840 -0.292 0.000 0.833 178 L CB 0.899 42.752 42.059 -0.344 0.000 1.170 178 L HN 0.764 nan 8.230 nan 0.000 0.442 179 Q N 2.452 122.145 119.800 -0.180 0.000 2.318 179 Q HA 0.229 4.568 4.340 -0.002 0.000 0.222 179 Q C 1.261 177.192 176.000 -0.115 0.000 1.003 179 Q CA -0.096 55.643 55.803 -0.108 0.000 0.936 179 Q CB 0.792 29.480 28.738 -0.084 0.000 1.204 179 Q HN 0.754 nan 8.270 nan 0.000 0.524 180 S N 0.301 115.955 115.700 -0.076 0.000 2.419 180 S HA -0.174 4.295 4.470 -0.002 0.000 0.235 180 S C 1.779 176.327 174.600 -0.086 0.000 1.019 180 S CA 1.423 59.581 58.200 -0.070 0.000 0.982 180 S CB -0.258 62.915 63.200 -0.046 0.000 0.789 180 S HN 0.725 nan 8.310 nan 0.000 0.490 181 S N 0.720 116.363 115.700 -0.093 0.000 2.507 181 S HA 0.224 4.693 4.470 -0.002 0.000 0.235 181 S C 1.648 176.153 174.600 -0.158 0.000 0.988 181 S CA 0.678 58.816 58.200 -0.104 0.000 0.944 181 S CB -0.549 62.600 63.200 -0.085 0.000 0.762 181 S HN 0.839 nan 8.310 nan 0.000 0.526 182 G N 0.432 109.113 108.800 -0.198 0.000 2.141 182 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 182 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 182 G C -0.175 174.517 174.900 -0.345 0.000 0.982 182 G CA 0.249 45.177 45.100 -0.286 0.000 0.662 182 G HN 0.524 nan 8.290 nan 0.000 0.527 183 L N -0.530 120.535 121.223 -0.262 0.000 2.330 183 L HA 0.740 5.079 4.340 -0.002 0.000 0.271 183 L C 0.343 177.023 176.870 -0.317 0.000 1.013 183 L CA -1.606 53.120 54.840 -0.190 0.000 0.816 183 L CB 1.179 43.187 42.059 -0.086 0.000 1.287 183 L HN 0.085 nan 8.230 nan 0.000 0.435 184 Y N -0.139 119.955 120.300 -0.343 0.000 2.403 184 Y HA 0.545 5.094 4.550 -0.002 0.000 0.323 184 Y C 0.355 175.982 175.900 -0.454 0.000 1.226 184 Y CA -0.319 57.487 58.100 -0.489 0.000 1.235 184 Y CB 1.850 39.806 38.460 -0.840 0.000 1.248 184 Y HN 0.422 nan 8.280 nan 0.000 0.489 185 S N 1.553 117.279 115.700 0.043 0.000 2.541 185 S HA 0.772 5.241 4.470 -0.002 0.000 0.271 185 S C -1.704 173.047 174.600 0.252 0.000 1.133 185 S CA -0.739 57.573 58.200 0.186 0.000 0.876 185 S CB 1.587 64.859 63.200 0.120 0.000 1.105 185 S HN 0.526 nan 8.310 nan 0.000 0.470 186 L N -0.555 120.838 121.223 0.283 0.000 2.502 186 L HA 0.987 5.326 4.340 -0.002 0.000 0.253 186 L C -0.708 176.266 176.870 0.174 0.000 1.070 186 L CA -0.540 54.432 54.840 0.220 0.000 0.871 186 L CB 1.362 43.563 42.059 0.237 0.000 1.487 186 L HN 0.470 nan 8.230 nan 0.000 0.408 187 S N -0.366 115.438 115.700 0.175 0.000 2.570 187 S HA 0.834 5.303 4.470 -0.002 0.000 0.286 187 S C -1.130 173.646 174.600 0.294 0.000 1.099 187 S CA -0.612 57.696 58.200 0.180 0.000 0.913 187 S CB 1.760 65.004 63.200 0.073 0.000 1.085 187 S HN 0.872 nan 8.310 nan 0.000 0.480 188 S N 1.437 117.322 115.700 0.308 0.000 2.538 188 S HA 0.788 5.257 4.470 -0.002 0.000 0.288 188 S C -1.331 173.519 174.600 0.417 0.000 1.108 188 S CA -0.461 57.969 58.200 0.384 0.000 0.971 188 S CB 0.729 64.178 63.200 0.415 0.000 1.041 188 S HN 0.487 nan 8.310 nan 0.000 0.483 189 V N 4.062 124.169 119.914 0.321 0.000 2.789 189 V HA 0.752 4.871 4.120 -0.002 0.000 0.311 189 V C -0.456 175.580 176.094 -0.098 0.000 1.073 189 V CA -0.809 61.576 62.300 0.142 0.000 0.921 189 V CB 1.697 33.656 31.823 0.227 0.000 1.009 189 V HN 0.680 nan 8.190 nan 0.000 0.426 190 V N 2.989 122.671 119.914 -0.386 0.000 2.735 190 V HA 0.703 4.822 4.120 -0.002 0.000 0.310 190 V C -0.224 175.655 176.094 -0.358 0.000 1.061 190 V CA 0.073 62.068 62.300 -0.509 0.000 0.913 190 V CB 2.606 33.769 31.823 -1.100 0.000 1.005 190 V HN 1.010 nan 8.190 nan 0.000 0.428 191 T N 6.390 120.793 114.554 -0.251 0.000 2.772 191 T HA 0.610 4.959 4.350 -0.002 0.000 0.288 191 T C -0.380 174.204 174.700 -0.194 0.000 0.994 191 T CA -0.258 61.729 62.100 -0.188 0.000 0.951 191 T CB 1.010 69.812 68.868 -0.109 0.000 0.933 191 T HN 0.979 nan 8.240 nan 0.000 0.447 192 V N 2.006 121.789 119.914 -0.218 0.000 3.046 192 V HA 0.778 4.897 4.120 -0.002 0.000 0.316 192 V C -2.995 173.047 176.094 -0.088 0.000 1.104 192 V CA -3.456 58.737 62.300 -0.178 0.000 1.006 192 V CB 1.458 33.079 31.823 -0.338 0.000 1.058 192 V HN 0.414 nan 8.190 nan 0.000 0.440 193 P HA 0.234 nan 4.420 nan 0.000 0.268 193 P C 0.707 178.012 177.300 0.008 0.000 1.205 193 P CA 0.275 63.373 63.100 -0.003 0.000 0.771 193 P CB 0.873 32.584 31.700 0.017 0.000 0.858 194 S N 1.039 116.741 115.700 0.003 0.000 2.419 194 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 194 S C 1.791 176.409 174.600 0.029 0.000 1.016 194 S CA 1.672 59.879 58.200 0.011 0.000 0.974 194 S CB -0.809 62.393 63.200 0.005 0.000 0.786 194 S HN 0.618 nan 8.310 nan 0.000 0.492 195 S N 2.239 117.957 115.700 0.030 0.000 2.399 195 S HA -0.071 4.398 4.470 -0.002 0.000 0.231 195 S C 1.890 176.522 174.600 0.053 0.000 1.022 195 S CA 1.126 59.347 58.200 0.034 0.000 0.983 195 S CB -0.638 62.577 63.200 0.026 0.000 0.803 195 S HN 0.443 nan 8.310 nan 0.000 0.480 196 S N 2.330 118.077 115.700 0.079 0.000 2.399 196 S HA 0.064 4.533 4.470 -0.002 0.000 0.231 196 S C 1.522 176.219 174.600 0.162 0.000 1.022 196 S CA 0.871 59.150 58.200 0.132 0.000 0.983 196 S CB -0.586 62.751 63.200 0.228 0.000 0.803 196 S HN 0.297 nan 8.310 nan 0.000 0.480 197 L N 1.388 122.699 121.223 0.146 0.000 2.551 197 L HA -0.038 4.301 4.340 -0.002 0.000 0.230 197 L C 2.100 179.025 176.870 0.091 0.000 1.163 197 L CA 1.289 56.214 54.840 0.142 0.000 0.826 197 L CB -0.939 41.174 42.059 0.090 0.000 0.943 197 L HN 0.421 nan 8.230 nan 0.000 0.452 198 G N -2.311 106.528 108.800 0.065 0.000 2.742 198 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.204 198 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.204 198 G C 1.486 176.400 174.900 0.024 0.000 1.126 198 G CA 0.667 45.791 45.100 0.039 0.000 0.829 198 G HN 0.370 nan 8.290 nan 0.000 0.574 199 T N -1.933 112.635 114.554 0.023 0.000 3.072 199 T HA 0.207 4.556 4.350 -0.002 0.000 0.266 199 T C 0.940 175.620 174.700 -0.033 0.000 1.127 199 T CA 0.661 62.762 62.100 0.002 0.000 1.107 199 T CB 0.245 69.118 68.868 0.010 0.000 0.910 199 T HN 0.144 nan 8.240 nan 0.000 0.513 200 Q N 0.063 119.829 119.800 -0.057 0.000 2.484 200 Q HA 0.516 4.855 4.340 -0.002 0.000 0.285 200 Q C -1.298 174.536 176.000 -0.277 0.000 1.097 200 Q CA -0.437 55.240 55.803 -0.210 0.000 0.802 200 Q CB 2.673 31.212 28.738 -0.331 0.000 1.444 200 Q HN 0.174 nan 8.270 nan 0.000 0.429 201 T N 1.247 115.555 114.554 -0.411 0.000 2.863 201 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 201 T C -1.450 172.965 174.700 -0.475 0.000 1.009 201 T CA -0.290 61.643 62.100 -0.277 0.000 0.989 201 T CB 0.467 69.263 68.868 -0.121 0.000 1.004 201 T HN 0.258 nan 8.240 nan 0.000 0.455 202 Y N 2.818 123.197 120.300 0.132 0.000 2.373 202 Y HA 0.635 5.184 4.550 -0.002 0.000 0.336 202 Y C 0.006 176.057 175.900 0.252 0.000 0.979 202 Y CA -1.357 56.884 58.100 0.236 0.000 1.080 202 Y CB 1.199 39.809 38.460 0.250 0.000 1.190 202 Y HN 0.521 nan 8.280 nan 0.000 0.446 203 I N 0.954 121.739 120.570 0.360 0.000 2.533 203 I HA 0.714 4.883 4.170 -0.002 0.000 0.290 203 I C -0.495 175.509 176.117 -0.187 0.000 1.056 203 I CA -1.043 60.318 61.300 0.101 0.000 1.057 203 I CB 1.409 39.421 38.000 0.020 0.000 1.240 203 I HN 0.611 nan 8.210 nan 0.000 0.423 204 c N 2.806 121.066 118.600 -0.567 0.000 2.401 204 c HA 0.626 5.195 4.570 -0.002 0.000 0.365 204 c C -0.093 173.696 174.090 -0.503 0.000 1.250 204 c CA -0.531 55.148 56.329 -1.083 0.000 2.131 204 c CB -0.267 41.503 42.510 -1.234 0.000 2.445 204 c HN 0.899 nan 8.230 nan 0.000 0.550 205 N N 1.423 119.862 118.700 -0.435 0.000 2.476 205 N HA 0.564 5.303 4.740 -0.002 0.000 0.257 205 N C -1.161 174.210 175.510 -0.232 0.000 0.970 205 N CA -0.472 52.430 53.050 -0.247 0.000 0.938 205 N CB 1.749 40.132 38.487 -0.173 0.000 1.144 205 N HN 0.624 nan 8.380 nan 0.000 0.500 206 V N 2.198 121.997 119.914 -0.191 0.000 2.417 206 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 206 V C -0.270 175.747 176.094 -0.127 0.000 1.024 206 V CA -0.832 61.365 62.300 -0.172 0.000 0.861 206 V CB 1.325 33.039 31.823 -0.183 0.000 0.985 206 V HN 0.754 nan 8.190 nan 0.000 0.436 207 N N 2.959 121.591 118.700 -0.114 0.000 2.442 207 N HA 0.291 5.030 4.740 -0.002 0.000 0.274 207 N C -0.875 174.598 175.510 -0.062 0.000 1.002 207 N CA -0.538 52.463 53.050 -0.081 0.000 0.910 207 N CB 0.823 39.263 38.487 -0.080 0.000 1.244 207 N HN 0.902 nan 8.380 nan 0.000 0.492 208 H N 4.939 123.918 119.070 -0.152 0.000 2.680 208 H HA 0.161 4.716 4.556 -0.002 0.000 0.260 208 H C 0.515 175.785 175.328 -0.097 0.000 1.328 208 H CA -0.357 55.596 56.048 -0.158 0.000 1.269 208 H CB 0.732 30.393 29.762 -0.168 0.000 1.446 208 H HN 0.619 nan 8.280 nan 0.000 0.527 209 K N 2.926 123.162 120.400 -0.275 0.000 2.074 209 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 209 K C -0.941 175.468 176.600 -0.319 0.000 1.048 209 K CA 1.376 57.518 56.287 -0.242 0.000 0.926 209 K CB -0.730 31.663 32.500 -0.178 0.000 0.713 209 K HN 0.511 nan 8.250 nan 0.000 0.444 210 P HA -0.130 nan 4.420 nan 0.000 0.218 210 P C 0.979 178.149 177.300 -0.218 0.000 1.148 210 P CA 1.478 64.365 63.100 -0.355 0.000 0.822 210 P CB 0.050 31.514 31.700 -0.394 0.000 0.784 211 S N -3.127 112.441 115.700 -0.219 0.000 2.568 211 S HA 0.138 4.607 4.470 -0.002 0.000 0.232 211 S C 0.469 175.070 174.600 0.001 0.000 0.975 211 S CA -0.493 57.718 58.200 0.017 0.000 0.949 211 S CB -1.026 62.307 63.200 0.221 0.000 0.829 211 S HN -0.019 nan 8.310 nan 0.000 0.479 212 N N 1.769 120.434 118.700 -0.059 0.000 2.699 212 N HA -0.117 4.622 4.740 -0.002 0.000 0.256 212 N C -1.104 174.398 175.510 -0.013 0.000 0.993 212 N CA 1.293 54.318 53.050 -0.041 0.000 0.759 212 N CB -1.505 36.964 38.487 -0.030 0.000 0.906 212 N HN 0.535 nan 8.380 nan 0.000 0.541 213 T N 1.175 115.732 114.554 0.005 0.000 2.792 213 T HA 0.442 4.791 4.350 -0.002 0.000 0.280 213 T C 0.313 175.005 174.700 -0.013 0.000 0.990 213 T CA -0.521 61.588 62.100 0.015 0.000 0.960 213 T CB 1.900 70.804 68.868 0.060 0.000 0.939 213 T HN 0.033 nan 8.240 nan 0.000 0.439 214 K N 2.267 122.647 120.400 -0.033 0.000 2.426 214 K HA 0.735 5.054 4.320 -0.002 0.000 0.254 214 K C -1.371 175.193 176.600 -0.060 0.000 0.936 214 K CA -0.794 55.462 56.287 -0.052 0.000 0.801 214 K CB 2.438 34.909 32.500 -0.049 0.000 1.139 214 K HN 0.280 nan 8.250 nan 0.000 0.424 215 V N 2.542 122.408 119.914 -0.081 0.000 2.686 215 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 215 V C -1.077 174.955 176.094 -0.103 0.000 1.065 215 V CA -0.952 61.296 62.300 -0.087 0.000 0.894 215 V CB 2.130 33.891 31.823 -0.104 0.000 1.004 215 V HN 0.752 nan 8.190 nan 0.000 0.424 216 D N 3.296 123.644 120.400 -0.087 0.000 2.278 216 D HA 0.537 5.176 4.640 -0.002 0.000 0.245 216 D C -0.605 175.647 176.300 -0.080 0.000 1.052 216 D CA -0.582 53.360 54.000 -0.097 0.000 0.834 216 D CB 2.813 43.570 40.800 -0.071 0.000 1.194 216 D HN 0.305 nan 8.370 nan 0.000 0.481 217 K N 1.452 121.796 120.400 -0.093 0.000 2.426 217 K HA 0.258 4.577 4.320 -0.002 0.000 0.254 217 K C -0.822 175.777 176.600 -0.002 0.000 0.936 217 K CA -0.848 55.413 56.287 -0.044 0.000 0.801 217 K CB 1.508 33.977 32.500 -0.051 0.000 1.139 217 K HN 0.002 nan 8.250 nan 0.000 0.424 218 K N 2.871 123.293 120.400 0.037 0.000 2.316 218 K HA 0.241 4.560 4.320 -0.002 0.000 0.289 218 K C -1.187 175.487 176.600 0.124 0.000 1.070 218 K CA -0.337 55.998 56.287 0.081 0.000 0.928 218 K CB 0.681 33.217 32.500 0.059 0.000 1.039 218 K HN 0.315 nan 8.250 nan 0.000 0.480 219 V N 5.581 125.615 119.914 0.199 0.000 2.304 219 V HA 0.210 4.329 4.120 -0.002 0.000 0.262 219 V C -0.118 176.091 176.094 0.191 0.000 1.061 219 V CA -0.543 61.885 62.300 0.213 0.000 0.872 219 V CB 0.400 32.408 31.823 0.310 0.000 1.077 219 V HN 0.774 nan 8.190 nan 0.000 0.480 220 E N 5.524 125.805 120.200 0.135 0.000 2.216 220 E HA 0.389 4.738 4.350 -0.002 0.000 0.279 220 E C -2.390 174.266 176.600 0.092 0.000 0.997 220 E CA -1.907 54.560 56.400 0.111 0.000 0.817 220 E CB 1.477 31.227 29.700 0.083 0.000 1.096 220 E HN 0.454 nan 8.360 nan 0.000 0.393 221 P HA -0.139 nan 4.420 nan 0.000 0.264 221 P C 0.188 177.518 177.300 0.049 0.000 1.179 221 P CA 0.375 63.512 63.100 0.061 0.000 0.763 221 P CB 0.676 32.411 31.700 0.058 0.000 0.806 222 K N 1.486 121.910 120.400 0.039 0.000 2.329 222 K HA 0.244 4.563 4.320 -0.002 0.000 0.198 222 K C 0.652 177.267 176.600 0.025 0.000 1.085 222 K CA 1.286 57.592 56.287 0.032 0.000 0.961 222 K CB 0.483 33.001 32.500 0.029 0.000 0.971 222 K HN 0.586 nan 8.250 nan 0.000 0.502 223 S N 0.000 115.714 115.700 0.023 0.000 2.498 223 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 223 S CA 0.000 nan 58.200 nan 0.000 1.107 223 S CB 0.000 nan 63.200 nan 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517