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 1boi_1_A DATA FIRST_RESID 8 DATA SEQUENCE ALVSTKWLAE SVRAGKVGPG LRVLDASWYS PGTREARKEY LERHVPGASF DATA SEQUENCE FDIEECRDKA SPYEVMLPSE AGFADYVGSL GISNDTHVVV YDGDDLGSFY DATA SEQUENCE APRVWWMFRV FGHRTVSVLN GGFRNWLKEG HPVTSEPSRP EPAIFKATLN DATA SEQUENCE RSLLKTYEQV LENLESKRFQ LVDSRAQGRY LGTQPEPDAV GLDSGHIRGS DATA SEQUENCE VNMPFMNFLT EDGFEKSPEE LRAMFEAKKV DLTKPLIATX RKGVTACHIA DATA SEQUENCE LAAYLCGKPD VAIYDGSWFE WFHRAPPETW VSQGKG 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.500 177.584 -0.140 0.000 1.274 8 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 8 A CB 0.000 18.840 19.000 -0.267 0.000 0.831 9 L N 0.237 121.411 121.223 -0.082 0.000 2.408 9 L HA 0.788 5.127 4.340 -0.003 0.000 0.268 9 L C -0.901 175.932 176.870 -0.061 0.000 0.986 9 L CA -0.685 54.112 54.840 -0.072 0.000 0.820 9 L CB 2.083 44.114 42.059 -0.046 0.000 1.303 9 L HN 0.047 nan 8.230 nan 0.000 0.411 10 V N 2.507 122.407 119.914 -0.023 0.000 2.680 10 V HA 0.691 4.810 4.120 -0.003 0.000 0.309 10 V C -0.138 176.035 176.094 0.130 0.000 1.052 10 V CA -0.418 61.856 62.300 -0.044 0.000 0.908 10 V CB 2.553 34.339 31.823 -0.062 0.000 1.001 10 V HN 0.936 nan 8.190 nan 0.000 0.431 11 S N 2.089 117.907 115.700 0.197 0.000 2.652 11 S HA 0.225 4.694 4.470 -0.003 0.000 0.270 11 S C 1.380 176.188 174.600 0.347 0.000 1.243 11 S CA 0.208 58.566 58.200 0.263 0.000 0.999 11 S CB 1.374 64.701 63.200 0.212 0.000 0.973 11 S HN 0.990 nan 8.310 nan 0.000 0.544 12 T N -0.741 114.016 114.554 0.338 0.000 2.759 12 T HA -0.189 4.160 4.350 -0.003 0.000 0.269 12 T C 1.560 176.343 174.700 0.138 0.000 1.042 12 T CA 1.482 63.789 62.100 0.344 0.000 1.140 12 T CB -0.542 68.550 68.868 0.373 0.000 0.864 12 T HN 0.692 nan 8.240 nan 0.000 0.455 13 K N -0.184 120.305 120.400 0.149 0.000 2.002 13 K HA -0.145 4.174 4.320 -0.003 0.000 0.209 13 K C 2.140 178.798 176.600 0.097 0.000 1.048 13 K CA 1.569 57.900 56.287 0.074 0.000 0.930 13 K CB -0.446 32.128 32.500 0.124 0.000 0.714 13 K HN 0.561 nan 8.250 nan 0.000 0.438 14 W N 1.429 122.761 121.300 0.052 0.000 2.335 14 W HA -0.199 4.460 4.660 -0.001 0.000 0.311 14 W C 1.650 178.218 176.519 0.081 0.000 1.213 14 W CA 1.294 58.679 57.345 0.066 0.000 1.274 14 W CB -0.264 29.248 29.460 0.087 0.000 1.148 14 W HN 0.079 nan 8.180 nan 0.000 0.498 15 L N 0.397 121.790 121.223 0.284 0.000 2.093 15 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 15 L C 2.482 179.405 176.870 0.088 0.000 1.085 15 L CA 1.638 56.570 54.840 0.153 0.000 0.755 15 L CB -0.999 41.287 42.059 0.378 0.000 0.904 15 L HN 0.144 nan 8.230 nan 0.000 0.435 16 A N -0.208 122.643 122.820 0.051 0.000 1.898 16 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 16 A C 1.985 179.496 177.584 -0.122 0.000 1.181 16 A CA 1.602 53.558 52.037 -0.136 0.000 0.620 16 A CB -0.392 18.149 19.000 -0.764 0.000 0.819 16 A HN 0.502 nan 8.150 nan 0.000 0.442 17 E N -0.097 120.003 120.200 -0.166 0.000 2.077 17 E HA -0.110 4.239 4.350 -0.003 0.000 0.193 17 E C 2.277 178.753 176.600 -0.207 0.000 0.989 17 E CA 1.379 57.682 56.400 -0.162 0.000 0.800 17 E CB -0.135 29.466 29.700 -0.166 0.000 0.746 17 E HN 0.565 nan 8.360 nan 0.000 0.452 18 S N 0.251 115.735 115.700 -0.359 0.000 2.383 18 S HA -0.109 4.360 4.470 -0.003 0.000 0.227 18 S C 2.165 176.666 174.600 -0.164 0.000 1.026 18 S CA 0.694 58.679 58.200 -0.358 0.000 0.981 18 S CB -0.063 62.739 63.200 -0.663 0.000 0.818 18 S HN 0.049 nan 8.310 nan 0.000 0.472 19 V N 2.175 122.041 119.914 -0.079 0.000 2.295 19 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 19 V C 2.508 178.608 176.094 0.010 0.000 1.049 19 V CA 1.614 63.924 62.300 0.017 0.000 1.024 19 V CB -0.568 31.344 31.823 0.148 0.000 0.648 19 V HN 0.391 nan 8.190 nan 0.000 0.447 20 R N 0.229 120.725 120.500 -0.006 0.000 2.091 20 R HA -0.123 4.216 4.340 -0.003 0.000 0.238 20 R C 2.192 178.482 176.300 -0.017 0.000 1.136 20 R CA 1.571 57.667 56.100 -0.007 0.000 0.959 20 R CB -0.586 29.702 30.300 -0.020 0.000 0.856 20 R HN 0.522 nan 8.270 nan 0.000 0.437 21 A N 0.229 123.026 122.820 -0.039 0.000 2.235 21 A HA 0.152 4.471 4.320 -0.003 0.000 0.208 21 A C 1.229 178.800 177.584 -0.022 0.000 1.172 21 A CA 0.790 52.807 52.037 -0.033 0.000 0.786 21 A CB -0.222 18.747 19.000 -0.051 0.000 0.804 21 A HN 0.490 nan 8.150 nan 0.000 0.479 22 G N -0.261 108.530 108.800 -0.016 0.000 2.225 22 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.264 22 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.264 22 G C 0.585 175.481 174.900 -0.006 0.000 1.060 22 G CA 0.674 45.773 45.100 -0.002 0.000 0.833 22 G HN 0.571 nan 8.290 nan 0.000 0.498 23 K N -0.732 119.652 120.400 -0.027 0.000 2.426 23 K HA 0.287 4.606 4.320 -0.003 0.000 0.193 23 K C 1.546 178.144 176.600 -0.002 0.000 1.028 23 K CA 0.635 56.909 56.287 -0.021 0.000 1.047 23 K CB 0.657 33.121 32.500 -0.060 0.000 0.821 23 K HN 0.772 nan 8.250 nan 0.000 0.513 24 V N -1.096 118.818 119.914 -0.000 0.000 2.649 24 V HA 0.732 4.851 4.120 -0.003 0.000 0.292 24 V C 0.272 176.383 176.094 0.028 0.000 1.055 24 V CA 0.287 62.597 62.300 0.017 0.000 1.023 24 V CB 0.955 32.792 31.823 0.023 0.000 0.992 24 V HN 0.370 nan 8.190 nan 0.000 0.480 25 G N 4.310 113.130 108.800 0.034 0.000 2.398 25 G HA2 0.179 4.138 3.960 -0.003 0.000 0.251 25 G HA3 0.179 4.138 3.960 -0.003 0.000 0.251 25 G C -2.715 172.210 174.900 0.042 0.000 1.277 25 G CA 0.145 45.266 45.100 0.034 0.000 0.927 25 G HN 0.485 nan 8.290 nan 0.000 0.477 26 P HA 0.051 nan 4.420 nan 0.000 0.219 26 P C 1.684 179.030 177.300 0.076 0.000 1.146 26 P CA 2.132 65.264 63.100 0.053 0.000 0.808 26 P CB -0.018 31.710 31.700 0.047 0.000 0.779 27 G N -2.022 106.828 108.800 0.083 0.000 2.838 27 G HA2 0.197 4.155 3.960 -0.003 0.000 0.210 27 G HA3 0.197 4.155 3.960 -0.003 0.000 0.210 27 G C -0.039 174.947 174.900 0.143 0.000 1.153 27 G CA 0.210 45.379 45.100 0.114 0.000 0.778 27 G HN 0.233 nan 8.290 nan 0.000 0.539 28 L N 0.808 122.093 121.223 0.103 0.000 2.541 28 L HA 0.622 4.960 4.340 -0.003 0.000 0.266 28 L C -1.383 175.508 176.870 0.035 0.000 0.966 28 L CA -0.842 54.049 54.840 0.084 0.000 0.871 28 L CB 1.581 43.695 42.059 0.091 0.000 1.232 28 L HN -0.195 nan 8.230 nan 0.000 0.408 29 R N 3.530 124.033 120.500 0.006 0.000 2.637 29 R HA 0.837 5.175 4.340 -0.003 0.000 0.291 29 R C -1.341 174.942 176.300 -0.027 0.000 0.963 29 R CA -0.812 55.284 56.100 -0.008 0.000 0.901 29 R CB 2.391 32.679 30.300 -0.021 0.000 1.160 29 R HN 0.420 nan 8.270 nan 0.000 0.457 30 V N 4.042 123.959 119.914 0.005 0.000 2.604 30 V HA 0.558 4.677 4.120 -0.003 0.000 0.305 30 V C -0.134 175.964 176.094 0.006 0.000 1.043 30 V CA -0.839 61.483 62.300 0.036 0.000 0.888 30 V CB 2.192 34.075 31.823 0.099 0.000 0.995 30 V HN 0.481 nan 8.190 nan 0.000 0.429 31 L N 2.987 124.173 121.223 -0.061 0.000 2.386 31 L HA 0.583 4.921 4.340 -0.003 0.000 0.271 31 L C -0.981 175.604 176.870 -0.475 0.000 0.993 31 L CA -0.573 54.165 54.840 -0.170 0.000 0.819 31 L CB 2.298 44.294 42.059 -0.105 0.000 1.294 31 L HN 0.581 nan 8.230 nan 0.000 0.414 32 D N 2.251 122.327 120.400 -0.540 0.000 2.313 32 D HA 0.409 5.048 4.640 -0.003 0.000 0.239 32 D C 0.165 176.241 176.300 -0.373 0.000 1.142 32 D CA -0.187 53.360 54.000 -0.756 0.000 0.847 32 D CB 2.044 42.644 40.800 -0.335 0.000 1.082 32 D HN 0.595 nan 8.370 nan 0.000 0.480 33 A N 3.099 125.744 122.820 -0.291 0.000 2.545 33 A HA 0.245 4.563 4.320 -0.003 0.000 0.277 33 A C 0.670 178.220 177.584 -0.057 0.000 1.301 33 A CA -0.445 51.502 52.037 -0.150 0.000 0.935 33 A CB -0.083 18.871 19.000 -0.076 0.000 1.093 33 A HN 0.417 nan 8.150 nan 0.000 0.519 34 S N -0.048 115.649 115.700 -0.006 0.000 2.560 34 S HA 0.288 4.756 4.470 -0.003 0.000 0.284 34 S C -0.681 173.801 174.600 -0.196 0.000 1.327 34 S CA 0.336 58.494 58.200 -0.071 0.000 1.055 34 S CB 0.272 63.516 63.200 0.073 0.000 0.868 34 S HN 0.622 nan 8.310 nan 0.000 0.506 35 W N 3.170 123.930 121.300 -0.900 0.000 3.296 35 W HA 0.591 5.249 4.660 -0.003 0.000 0.314 35 W C -2.360 173.481 176.519 -1.131 0.000 1.238 35 W CA -0.682 56.123 57.345 -0.900 0.000 1.193 35 W CB 0.965 29.763 29.460 -1.103 0.000 1.383 35 W HN 0.611 nan 8.180 nan 0.000 0.545 36 Y N 2.012 121.772 120.300 -0.900 0.000 2.562 36 Y HA 0.474 5.022 4.550 -0.003 0.000 0.345 36 Y C 0.500 175.618 175.900 -1.304 0.000 1.045 36 Y CA -1.395 56.267 58.100 -0.730 0.000 1.028 36 Y CB 1.946 40.155 38.460 -0.418 0.000 1.297 36 Y HN 0.200 nan 8.280 nan 0.000 0.463 37 S N 2.805 118.196 115.700 -0.515 0.000 2.558 37 S HA 0.075 4.544 4.470 -0.003 0.000 0.287 37 S C -2.551 171.860 174.600 -0.314 0.000 1.321 37 S CA -0.719 57.271 58.200 -0.349 0.000 1.048 37 S CB -0.087 63.096 63.200 -0.030 0.000 0.844 37 S HN 0.293 nan 8.310 nan 0.000 0.512 38 P HA 0.025 nan 4.420 nan 0.000 0.252 38 P C 0.890 178.147 177.300 -0.072 0.000 1.147 38 P CA 1.500 64.541 63.100 -0.098 0.000 0.779 38 P CB -0.391 31.307 31.700 -0.003 0.000 0.733 39 G N 1.735 110.483 108.800 -0.086 0.000 2.194 39 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.236 39 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.236 39 G C 0.660 175.514 174.900 -0.077 0.000 0.987 39 G CA 0.429 45.492 45.100 -0.063 0.000 0.635 39 G HN 0.668 nan 8.290 nan 0.000 0.520 40 T N -1.057 113.434 114.554 -0.105 0.000 3.485 40 T HA 0.601 4.949 4.350 -0.003 0.000 0.237 40 T C 0.941 175.543 174.700 -0.164 0.000 0.947 40 T CA 0.225 62.252 62.100 -0.122 0.000 1.490 40 T CB 0.447 69.243 68.868 -0.120 0.000 2.655 40 T HN 0.443 nan 8.240 nan 0.000 0.416 41 R N 1.751 122.091 120.500 -0.266 0.000 2.641 41 R HA 0.391 4.730 4.340 -0.003 0.000 0.269 41 R C -0.400 175.823 176.300 -0.128 0.000 1.074 41 R CA -0.145 55.778 56.100 -0.296 0.000 1.133 41 R CB 0.227 30.103 30.300 -0.706 0.000 1.029 41 R HN 0.623 nan 8.270 nan 0.000 0.488 42 E N 1.277 121.431 120.200 -0.076 0.000 2.014 42 E HA 0.151 4.500 4.350 -0.003 0.000 0.275 42 E C 0.244 176.857 176.600 0.022 0.000 0.997 42 E CA -0.302 56.073 56.400 -0.041 0.000 0.804 42 E CB 1.512 31.176 29.700 -0.060 0.000 1.090 42 E HN 0.704 nan 8.360 nan 0.000 0.401 43 A N 4.057 126.934 122.820 0.095 0.000 1.877 43 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 43 A C 2.079 179.574 177.584 -0.149 0.000 1.186 43 A CA 1.493 53.614 52.037 0.141 0.000 0.620 43 A CB -0.175 18.912 19.000 0.145 0.000 0.822 43 A HN 0.571 nan 8.150 nan 0.000 0.443 44 R N -0.305 120.003 120.500 -0.319 0.000 2.081 44 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 44 R C 2.208 178.313 176.300 -0.325 0.000 1.131 44 R CA 1.817 57.511 56.100 -0.676 0.000 0.960 44 R CB -0.219 29.868 30.300 -0.355 0.000 0.856 44 R HN 0.493 nan 8.270 nan 0.000 0.436 45 K N 0.189 120.495 120.400 -0.156 0.000 2.025 45 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 45 K C 1.999 178.563 176.600 -0.060 0.000 1.049 45 K CA 1.633 57.868 56.287 -0.087 0.000 0.933 45 K CB -0.013 32.451 32.500 -0.059 0.000 0.714 45 K HN 0.319 nan 8.250 nan 0.000 0.438 46 E N -0.242 119.940 120.200 -0.031 0.000 2.118 46 E HA -0.236 4.113 4.350 -0.003 0.000 0.195 46 E C 1.865 178.480 176.600 0.025 0.000 0.992 46 E CA 1.222 57.635 56.400 0.022 0.000 0.804 46 E CB -0.176 29.573 29.700 0.080 0.000 0.741 46 E HN 0.331 nan 8.360 nan 0.000 0.458 47 Y N 1.664 121.887 120.300 -0.129 0.000 2.097 47 Y HA -0.224 4.324 4.550 -0.003 0.000 0.282 47 Y C 1.992 177.901 175.900 0.015 0.000 1.152 47 Y CA 1.497 59.525 58.100 -0.120 0.000 1.136 47 Y CB -0.455 37.775 38.460 -0.382 0.000 0.975 47 Y HN -0.073 nan 8.280 nan 0.000 0.498 48 L N 0.094 121.137 121.223 -0.299 0.000 2.189 48 L HA -0.245 4.093 4.340 -0.003 0.000 0.214 48 L C 2.130 178.914 176.870 -0.143 0.000 1.097 48 L CA 1.954 56.641 54.840 -0.254 0.000 0.764 48 L CB -0.529 41.480 42.059 -0.083 0.000 0.900 48 L HN 0.373 nan 8.230 nan 0.000 0.436 49 E N -0.617 119.529 120.200 -0.090 0.000 2.166 49 E HA 0.100 4.449 4.350 -0.003 0.000 0.192 49 E C 0.185 176.765 176.600 -0.033 0.000 0.967 49 E CA 0.353 56.726 56.400 -0.044 0.000 0.840 49 E CB 0.434 30.125 29.700 -0.016 0.000 0.795 49 E HN 0.351 nan 8.360 nan 0.000 0.470 50 R N 0.250 120.755 120.500 0.008 0.000 2.515 50 R HA 0.365 4.703 4.340 -0.003 0.000 0.278 50 R C -1.435 174.939 176.300 0.124 0.000 1.107 50 R CA -0.546 55.593 56.100 0.065 0.000 0.945 50 R CB 1.499 31.948 30.300 0.249 0.000 1.219 50 R HN 0.164 nan 8.270 nan 0.000 0.434 51 H N -1.687 117.431 119.070 0.080 0.000 3.017 51 H HA 0.452 5.007 4.556 -0.003 0.000 0.346 51 H C -0.343 175.086 175.328 0.169 0.000 1.286 51 H CA -1.239 54.829 56.048 0.033 0.000 1.120 51 H CB 0.890 30.627 29.762 -0.042 0.000 1.860 51 H HN 0.327 nan 8.280 nan 0.000 0.542 52 V N -0.866 119.166 119.914 0.198 0.000 2.740 52 V HA 0.323 4.442 4.120 -0.003 0.000 0.303 52 V C -2.487 173.709 176.094 0.169 0.000 1.054 52 V CA -1.667 60.627 62.300 -0.010 0.000 1.106 52 V CB 0.140 31.565 31.823 -0.664 0.000 0.957 52 V HN 0.693 nan 8.190 nan 0.000 0.486 53 P HA 0.315 nan 4.420 nan 0.000 0.263 53 P C 0.956 178.356 177.300 0.168 0.000 1.195 53 P CA 1.637 64.831 63.100 0.157 0.000 0.762 53 P CB 0.662 32.441 31.700 0.132 0.000 0.799 54 G N 2.267 111.188 108.800 0.202 0.000 2.234 54 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.235 54 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.235 54 G C 0.446 175.435 174.900 0.149 0.000 0.997 54 G CA -0.040 45.147 45.100 0.145 0.000 0.623 54 G HN 0.837 nan 8.290 nan 0.000 0.514 55 A N 0.354 123.303 122.820 0.216 0.000 2.462 55 A HA 0.716 5.034 4.320 -0.003 0.000 0.243 55 A C 0.721 178.389 177.584 0.141 0.000 1.076 55 A CA 1.245 53.397 52.037 0.192 0.000 0.773 55 A CB 0.537 19.727 19.000 0.316 0.000 1.010 55 A HN 0.976 nan 8.150 nan 0.000 0.493 56 S N -0.076 115.629 115.700 0.008 0.000 2.681 56 S HA 0.664 5.133 4.470 -0.003 0.000 0.299 56 S C -0.770 173.614 174.600 -0.360 0.000 1.113 56 S CA -0.267 57.857 58.200 -0.125 0.000 1.013 56 S CB 0.879 64.010 63.200 -0.114 0.000 1.076 56 S HN 0.597 nan 8.310 nan 0.000 0.534 57 F N 2.212 121.673 119.950 -0.814 0.000 2.420 57 F HA 0.595 5.121 4.527 -0.003 0.000 0.342 57 F C -1.045 174.585 175.800 -0.283 0.000 1.113 57 F CA -1.446 56.079 58.000 -0.791 0.000 1.059 57 F CB 0.577 38.902 39.000 -1.123 0.000 1.128 57 F HN 0.451 nan 8.300 nan 0.000 0.475 58 F N 6.379 125.824 119.950 -0.842 0.000 2.388 58 F HA 0.298 4.824 4.527 -0.002 0.000 0.358 58 F C -0.446 174.795 175.800 -0.931 0.000 1.122 58 F CA -0.675 57.007 58.000 -0.529 0.000 1.056 58 F CB 0.347 39.183 39.000 -0.273 0.000 1.155 58 F HN 0.391 nan 8.300 nan 0.000 0.461 59 D N 6.107 126.012 120.400 -0.825 0.000 2.396 59 D HA 0.101 4.739 4.640 -0.003 0.000 0.225 59 D C 1.049 177.064 176.300 -0.475 0.000 1.121 59 D CA 0.003 53.654 54.000 -0.580 0.000 0.853 59 D CB 0.934 41.620 40.800 -0.191 0.000 1.043 59 D HN 0.654 nan 8.370 nan 0.000 0.500 60 I N 3.623 124.067 120.570 -0.209 0.000 2.361 60 I HA -0.179 3.989 4.170 -0.003 0.000 0.251 60 I C 1.877 177.882 176.117 -0.187 0.000 1.133 60 I CA 1.295 62.532 61.300 -0.106 0.000 1.413 60 I CB 0.154 38.105 38.000 -0.082 0.000 1.073 60 I HN 0.472 nan 8.210 nan 0.000 0.424 61 E N -0.257 119.858 120.200 -0.141 0.000 2.274 61 E HA -0.162 4.187 4.350 -0.003 0.000 0.194 61 E C 1.717 178.229 176.600 -0.147 0.000 0.996 61 E CA 0.650 56.990 56.400 -0.100 0.000 0.840 61 E CB 0.066 29.790 29.700 0.039 0.000 0.772 61 E HN 0.512 nan 8.360 nan 0.000 0.491 62 E N 0.076 120.127 120.200 -0.248 0.000 2.132 62 E HA -0.022 4.327 4.350 -0.003 0.000 0.193 62 E C 0.832 177.158 176.600 -0.458 0.000 0.951 62 E CA 0.196 56.406 56.400 -0.317 0.000 0.843 62 E CB -0.124 29.369 29.700 -0.345 0.000 0.807 62 E HN 0.048 nan 8.360 nan 0.000 0.467 63 C N 4.150 123.032 119.300 -0.697 0.000 2.861 63 C HA 0.310 4.768 4.460 -0.003 0.000 0.542 63 C C 0.502 175.344 174.990 -0.248 0.000 1.074 63 C CA -0.236 58.378 59.018 -0.674 0.000 1.232 63 C CB -2.216 24.859 27.740 -1.109 0.000 1.433 63 C HN 0.248 nan 8.230 nan 0.000 0.606 64 R N 1.073 121.470 120.500 -0.172 0.000 2.781 64 R HA 0.459 4.798 4.340 -0.003 0.000 0.268 64 R C -1.488 174.782 176.300 -0.050 0.000 1.047 64 R CA -0.739 55.322 56.100 -0.066 0.000 0.925 64 R CB 0.282 30.535 30.300 -0.078 0.000 1.246 64 R HN 0.204 nan 8.270 nan 0.000 0.456 65 D N 0.918 121.308 120.400 -0.016 0.000 2.393 65 D HA 0.134 4.772 4.640 -0.003 0.000 0.232 65 D C 0.162 176.437 176.300 -0.041 0.000 1.192 65 D CA -0.239 53.752 54.000 -0.016 0.000 0.882 65 D CB 1.127 41.936 40.800 0.015 0.000 1.038 65 D HN 0.444 nan 8.370 nan 0.000 0.499 66 K N 2.364 122.731 120.400 -0.054 0.000 2.283 66 K HA -0.070 4.249 4.320 -0.003 0.000 0.202 66 K C 1.326 177.890 176.600 -0.060 0.000 1.048 66 K CA 0.612 56.862 56.287 -0.061 0.000 0.948 66 K CB 0.188 32.651 32.500 -0.061 0.000 0.742 66 K HN 0.407 nan 8.250 nan 0.000 0.458 67 A N 0.999 123.787 122.820 -0.053 0.000 2.218 67 A HA 0.027 4.345 4.320 -0.003 0.000 0.209 67 A C 1.150 178.684 177.584 -0.083 0.000 1.168 67 A CA -0.017 51.985 52.037 -0.059 0.000 0.804 67 A CB 0.107 19.081 19.000 -0.044 0.000 0.834 67 A HN 0.129 nan 8.150 nan 0.000 0.482 68 S N 0.895 116.545 115.700 -0.083 0.000 2.562 68 S HA 0.283 4.751 4.470 -0.003 0.000 0.281 68 S C -0.944 173.523 174.600 -0.221 0.000 1.333 68 S CA -0.886 57.239 58.200 -0.125 0.000 1.052 68 S CB 0.713 63.885 63.200 -0.047 0.000 0.884 68 S HN 0.343 nan 8.310 nan 0.000 0.506 69 P HA 0.066 nan 4.420 nan 0.000 0.237 69 P C -0.582 176.470 177.300 -0.414 0.000 1.178 69 P CA 0.648 63.459 63.100 -0.481 0.000 0.766 69 P CB 0.031 31.347 31.700 -0.640 0.000 0.876 70 Y N 0.364 120.686 120.300 0.037 0.000 2.568 70 Y HA 0.385 4.934 4.550 -0.002 0.000 0.327 70 Y C 1.127 176.916 175.900 -0.185 0.000 1.163 70 Y CA -1.630 56.508 58.100 0.063 0.000 1.219 70 Y CB 0.449 38.996 38.460 0.144 0.000 1.308 70 Y HN -0.222 nan 8.280 nan 0.000 0.503 71 E N 0.054 120.135 120.200 -0.199 0.000 2.301 71 E HA 0.277 4.626 4.350 -0.003 0.000 0.275 71 E C -0.510 176.002 176.600 -0.146 0.000 1.030 71 E CA -0.719 55.497 56.400 -0.306 0.000 0.852 71 E CB 1.715 31.122 29.700 -0.488 0.000 1.060 71 E HN 0.503 nan 8.360 nan 0.000 0.401 72 V N 4.462 124.284 119.914 -0.154 0.000 5.720 72 V HA -0.228 3.891 4.120 -0.003 0.000 0.167 72 V C -0.724 175.355 176.094 -0.024 0.000 0.719 72 V CA 0.578 62.816 62.300 -0.103 0.000 0.518 72 V CB -0.689 31.048 31.823 -0.143 0.000 0.203 72 V HN 0.600 nan 8.190 nan 0.000 0.402 73 M N 4.704 124.306 119.600 0.004 0.000 2.288 73 M HA 0.431 4.909 4.480 -0.003 0.000 0.334 73 M C 0.317 176.664 176.300 0.077 0.000 1.150 73 M CA -0.559 54.776 55.300 0.058 0.000 1.118 73 M CB 1.220 33.867 32.600 0.079 0.000 1.501 73 M HN 0.361 nan 8.290 nan 0.000 0.462 74 L N 4.778 126.072 121.223 0.118 0.000 2.543 74 L HA 0.034 4.372 4.340 -0.003 0.000 0.285 74 L C -1.604 175.349 176.870 0.139 0.000 1.236 74 L CA -1.022 53.902 54.840 0.141 0.000 0.871 74 L CB -0.154 41.959 42.059 0.089 0.000 1.121 74 L HN 0.409 nan 8.230 nan 0.000 0.501 75 P HA 0.099 nan 4.420 nan 0.000 0.275 75 P C -0.546 176.857 177.300 0.171 0.000 1.266 75 P CA -0.583 62.581 63.100 0.108 0.000 0.793 75 P CB 0.712 32.438 31.700 0.043 0.000 1.074 76 S N -0.699 115.055 115.700 0.090 0.000 2.596 76 S HA 0.034 4.503 4.470 -0.003 0.000 0.260 76 S C 1.252 175.883 174.600 0.051 0.000 1.336 76 S CA -0.197 58.062 58.200 0.098 0.000 0.993 76 S CB -0.112 63.114 63.200 0.044 0.000 0.923 76 S HN 0.448 nan 8.310 nan 0.000 0.567 77 E N 0.888 121.137 120.200 0.082 0.000 2.077 77 E HA -0.112 4.237 4.350 -0.003 0.000 0.193 77 E C 2.355 178.899 176.600 -0.093 0.000 0.989 77 E CA 1.231 57.602 56.400 -0.049 0.000 0.800 77 E CB -0.500 29.262 29.700 0.103 0.000 0.746 77 E HN 0.766 nan 8.360 nan 0.000 0.452 78 A N 1.187 123.992 122.820 -0.024 0.000 1.877 78 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 78 A C 2.462 180.015 177.584 -0.051 0.000 1.186 78 A CA 1.706 53.731 52.037 -0.021 0.000 0.620 78 A CB -1.278 17.718 19.000 -0.007 0.000 0.822 78 A HN 0.364 nan 8.150 nan 0.000 0.443 79 G N -1.259 107.507 108.800 -0.057 0.000 2.446 79 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 79 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 79 G C 1.489 176.317 174.900 -0.121 0.000 1.168 79 G CA 1.230 46.285 45.100 -0.075 0.000 0.771 79 G HN 0.473 nan 8.290 nan 0.000 0.551 80 F N 2.317 122.044 119.950 -0.372 0.000 2.102 80 F HA 0.086 4.611 4.527 -0.002 0.000 0.298 80 F C 2.854 178.424 175.800 -0.382 0.000 1.105 80 F CA 1.366 59.062 58.000 -0.507 0.000 1.239 80 F CB -0.314 37.999 39.000 -1.145 0.000 0.991 80 F HN 0.232 nan 8.300 nan 0.000 0.474 81 A N 0.030 122.750 122.820 -0.167 0.000 1.917 81 A HA -0.243 4.076 4.320 -0.003 0.000 0.219 81 A C 1.933 179.433 177.584 -0.140 0.000 1.182 81 A CA 2.267 54.280 52.037 -0.040 0.000 0.633 81 A CB -1.083 17.980 19.000 0.105 0.000 0.819 81 A HN 0.453 nan 8.150 nan 0.000 0.448 82 D N -2.065 118.260 120.400 -0.125 0.000 2.097 82 D HA -0.107 4.532 4.640 -0.003 0.000 0.197 82 D C 1.729 177.925 176.300 -0.174 0.000 0.984 82 D CA 1.400 55.334 54.000 -0.111 0.000 0.826 82 D CB -0.482 40.276 40.800 -0.071 0.000 0.973 82 D HN 0.558 nan 8.370 nan 0.000 0.460 83 Y N 1.261 121.347 120.300 -0.356 0.000 2.128 83 Y HA -0.225 4.324 4.550 -0.003 0.000 0.284 83 Y C 2.230 177.855 175.900 -0.459 0.000 1.154 83 Y CA 1.261 59.111 58.100 -0.416 0.000 1.149 83 Y CB -0.384 37.766 38.460 -0.516 0.000 0.976 83 Y HN -0.192 nan 8.280 nan 0.000 0.505 84 V N -0.205 119.352 119.914 -0.595 0.000 2.427 84 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 84 V C 2.572 178.425 176.094 -0.402 0.000 1.051 84 V CA 1.810 63.733 62.300 -0.629 0.000 1.048 84 V CB -1.444 29.660 31.823 -1.198 0.000 0.666 84 V HN 0.637 nan 8.190 nan 0.000 0.456 85 G N 0.494 109.120 108.800 -0.290 0.000 2.440 85 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.218 85 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.218 85 G C 1.775 176.580 174.900 -0.158 0.000 1.154 85 G CA 1.395 46.422 45.100 -0.122 0.000 0.767 85 G HN 0.654 nan 8.290 nan 0.000 0.552 86 S N 0.017 115.575 115.700 -0.237 0.000 2.474 86 S HA 0.081 4.550 4.470 -0.003 0.000 0.235 86 S C 1.708 176.161 174.600 -0.245 0.000 0.997 86 S CA 0.529 58.591 58.200 -0.230 0.000 0.949 86 S CB -0.045 62.991 63.200 -0.273 0.000 0.766 86 S HN 0.078 nan 8.310 nan 0.000 0.517 87 L N 1.592 122.639 121.223 -0.294 0.000 2.629 87 L HA 0.416 4.754 4.340 -0.003 0.000 0.230 87 L C 1.609 178.403 176.870 -0.126 0.000 1.151 87 L CA 0.450 55.151 54.840 -0.232 0.000 0.924 87 L CB -0.874 41.011 42.059 -0.290 0.000 1.137 87 L HN 0.534 nan 8.230 nan 0.000 0.457 88 G N 0.234 108.975 108.800 -0.098 0.000 2.176 88 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.252 88 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.252 88 G C 0.292 175.187 174.900 -0.009 0.000 1.024 88 G CA 0.145 45.221 45.100 -0.040 0.000 0.755 88 G HN 0.315 nan 8.290 nan 0.000 0.507 89 I N 1.734 122.294 120.570 -0.016 0.000 2.336 89 I HA 0.505 4.673 4.170 -0.003 0.000 0.292 89 I C 0.931 177.152 176.117 0.173 0.000 0.991 89 I CA -0.078 61.248 61.300 0.042 0.000 1.227 89 I CB 1.615 39.602 38.000 -0.021 0.000 1.366 89 I HN 0.346 nan 8.210 nan 0.000 0.466 90 S N 4.251 120.077 115.700 0.209 0.000 2.786 90 S HA 0.376 4.845 4.470 -0.003 0.000 0.307 90 S C 0.688 175.462 174.600 0.290 0.000 1.121 90 S CA -0.830 57.521 58.200 0.251 0.000 0.975 90 S CB 1.298 64.578 63.200 0.133 0.000 1.220 90 S HN 0.582 nan 8.310 nan 0.000 0.550 91 N N 0.604 119.371 118.700 0.113 0.000 2.459 91 N HA -0.046 4.693 4.740 -0.003 0.000 0.181 91 N C 0.001 175.658 175.510 0.246 0.000 1.046 91 N CA 0.920 54.029 53.050 0.097 0.000 0.904 91 N CB -0.245 38.190 38.487 -0.087 0.000 0.964 91 N HN 0.575 nan 8.380 nan 0.000 0.444 92 D N 0.033 120.545 120.400 0.186 0.000 2.339 92 D HA 0.034 4.672 4.640 -0.003 0.000 0.217 92 D C 0.092 176.517 176.300 0.209 0.000 1.050 92 D CA 0.335 54.430 54.000 0.159 0.000 0.856 92 D CB 0.201 41.060 40.800 0.099 0.000 0.922 92 D HN 0.003 nan 8.370 nan 0.000 0.518 93 T N 0.316 115.040 114.554 0.282 0.000 2.851 93 T HA 0.007 4.356 4.350 -0.003 0.000 0.298 93 T C 0.209 175.122 174.700 0.356 0.000 0.977 93 T CA -0.187 62.068 62.100 0.259 0.000 1.126 93 T CB 0.917 69.896 68.868 0.186 0.000 0.916 93 T HN 0.161 nan 8.240 nan 0.000 0.529 94 H N 2.705 121.874 119.070 0.165 0.000 2.742 94 H HA 0.433 4.987 4.556 -0.003 0.000 0.302 94 H C -0.847 174.544 175.328 0.105 0.000 1.069 94 H CA -0.732 55.399 56.048 0.138 0.000 1.446 94 H CB 0.464 30.305 29.762 0.132 0.000 1.462 94 H HN 0.258 nan 8.280 nan 0.000 0.499 95 V N 6.529 126.518 119.914 0.126 0.000 2.483 95 V HA 0.221 4.339 4.120 -0.003 0.000 0.295 95 V C -0.256 175.739 176.094 -0.164 0.000 1.035 95 V CA -0.721 61.492 62.300 -0.146 0.000 0.896 95 V CB 1.598 33.130 31.823 -0.485 0.000 0.986 95 V HN 0.521 nan 8.190 nan 0.000 0.447 96 V N 5.042 124.868 119.914 -0.146 0.000 2.540 96 V HA 0.570 4.689 4.120 -0.003 0.000 0.302 96 V C -0.417 175.681 176.094 0.007 0.000 1.035 96 V CA -0.629 61.644 62.300 -0.044 0.000 0.873 96 V CB 2.025 33.858 31.823 0.017 0.000 0.992 96 V HN 0.631 nan 8.190 nan 0.000 0.428 97 V N 6.991 126.928 119.914 0.040 0.000 2.604 97 V HA 0.837 4.955 4.120 -0.003 0.000 0.305 97 V C -1.267 174.901 176.094 0.123 0.000 1.043 97 V CA -0.334 61.973 62.300 0.012 0.000 0.888 97 V CB 1.787 33.596 31.823 -0.023 0.000 0.995 97 V HN 0.905 nan 8.190 nan 0.000 0.429 98 Y N 3.288 123.608 120.300 0.033 0.000 2.638 98 Y HA 0.934 5.482 4.550 -0.003 0.000 0.339 98 Y C -1.060 174.897 175.900 0.096 0.000 1.084 98 Y CA -1.059 57.086 58.100 0.075 0.000 1.068 98 Y CB 1.549 40.061 38.460 0.087 0.000 1.294 98 Y HN 0.754 nan 8.280 nan 0.000 0.480 99 D N -0.973 119.626 120.400 0.333 0.000 2.579 99 D HA 0.519 5.157 4.640 -0.003 0.000 0.257 99 D C -0.399 176.179 176.300 0.462 0.000 1.176 99 D CA -0.915 53.242 54.000 0.261 0.000 0.914 99 D CB 1.530 42.470 40.800 0.234 0.000 1.431 99 D HN 0.972 nan 8.370 nan 0.000 0.454 100 G N -0.416 108.660 108.800 0.459 0.000 3.959 100 G HA2 0.134 4.092 3.960 -0.003 0.000 0.298 100 G HA3 0.134 4.092 3.960 -0.003 0.000 0.298 100 G C -0.342 174.852 174.900 0.490 0.000 1.211 100 G CA -0.439 44.983 45.100 0.537 0.000 1.001 100 G HN 0.531 nan 8.290 nan 0.000 0.561 101 D N 0.228 120.916 120.400 0.481 0.000 2.372 101 D HA 0.010 4.648 4.640 -0.003 0.000 0.243 101 D C 0.372 176.864 176.300 0.319 0.000 1.121 101 D CA -0.407 53.874 54.000 0.469 0.000 0.898 101 D CB 1.202 42.306 40.800 0.507 0.000 1.202 101 D HN -0.048 nan 8.370 nan 0.000 0.428 102 D N 2.628 123.172 120.400 0.240 0.000 2.221 102 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 102 D C 1.845 178.245 176.300 0.167 0.000 0.982 102 D CA 0.798 54.897 54.000 0.165 0.000 0.857 102 D CB 0.126 40.995 40.800 0.116 0.000 0.934 102 D HN 0.462 nan 8.370 nan 0.000 0.475 103 L N -1.033 120.332 121.223 0.236 0.000 2.395 103 L HA 0.099 4.438 4.340 -0.003 0.000 0.218 103 L C 1.971 178.948 176.870 0.179 0.000 1.130 103 L CA 0.797 55.767 54.840 0.216 0.000 0.826 103 L CB -0.114 42.135 42.059 0.318 0.000 0.941 103 L HN 0.205 nan 8.230 nan 0.000 0.451 104 G N -0.924 107.993 108.800 0.195 0.000 2.339 104 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.209 104 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.209 104 G C 0.351 175.374 174.900 0.206 0.000 1.015 104 G CA 0.046 45.220 45.100 0.125 0.000 0.635 104 G HN 0.270 nan 8.290 nan 0.000 0.499 105 S N -1.172 114.708 115.700 0.301 0.000 2.605 105 S HA 0.697 5.166 4.470 -0.003 0.000 0.279 105 S C -0.502 174.416 174.600 0.529 0.000 1.166 105 S CA 0.244 58.641 58.200 0.328 0.000 0.975 105 S CB 1.128 64.437 63.200 0.182 0.000 1.111 105 S HN 0.881 nan 8.310 nan 0.000 0.465 106 F N 3.600 123.770 119.950 0.366 0.000 2.017 106 F HA 0.422 4.949 4.527 -0.001 0.000 0.245 106 F C 0.809 176.755 175.800 0.244 0.000 1.060 106 F CA 0.250 58.465 58.000 0.359 0.000 1.231 106 F CB -0.023 39.188 39.000 0.352 0.000 1.527 106 F HN 0.666 nan 8.300 nan 0.000 0.636 107 Y N 0.779 121.352 120.300 0.455 0.000 2.516 107 Y HA 0.207 4.756 4.550 -0.001 0.000 0.291 107 Y C 2.311 178.291 175.900 0.133 0.000 1.131 107 Y CA 0.852 59.102 58.100 0.251 0.000 1.281 107 Y CB -0.776 37.789 38.460 0.175 0.000 1.013 107 Y HN 0.212 nan 8.280 nan 0.000 0.554 108 A N 0.657 123.611 122.820 0.223 0.000 1.933 108 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 108 A C -0.172 177.452 177.584 0.067 0.000 1.175 108 A CA 1.443 53.547 52.037 0.113 0.000 0.628 108 A CB -1.635 17.421 19.000 0.093 0.000 0.814 108 A HN 0.260 nan 8.150 nan 0.000 0.444 109 P HA -0.158 nan 4.420 nan 0.000 0.218 109 P C 1.616 179.051 177.300 0.224 0.000 1.149 109 P CA 1.423 64.509 63.100 -0.024 0.000 0.817 109 P CB -0.026 31.457 31.700 -0.362 0.000 0.785 110 R N 0.186 120.763 120.500 0.128 0.000 2.081 110 R HA -0.090 4.249 4.340 -0.003 0.000 0.235 110 R C 1.799 178.268 176.300 0.283 0.000 1.131 110 R CA 1.793 58.000 56.100 0.179 0.000 0.960 110 R CB -1.580 28.735 30.300 0.026 0.000 0.856 110 R HN -0.000 nan 8.270 nan 0.000 0.436 111 V N -0.278 119.742 119.914 0.177 0.000 2.379 111 V HA -0.160 3.959 4.120 -0.003 0.000 0.245 111 V C 1.963 178.219 176.094 0.271 0.000 1.044 111 V CA 1.672 64.013 62.300 0.069 0.000 1.036 111 V CB -0.748 30.960 31.823 -0.191 0.000 0.664 111 V HN 0.574 nan 8.190 nan 0.000 0.453 112 W N 0.149 121.507 121.300 0.096 0.000 2.335 112 W HA -0.283 4.376 4.660 -0.003 0.000 0.311 112 W C 2.366 178.977 176.519 0.153 0.000 1.213 112 W CA 1.912 59.319 57.345 0.103 0.000 1.274 112 W CB -0.502 28.959 29.460 0.002 0.000 1.148 112 W HN 0.439 nan 8.180 nan 0.000 0.498 113 W N 0.941 122.277 121.300 0.060 0.000 2.381 113 W HA -0.179 4.480 4.660 -0.001 0.000 0.301 113 W C 2.391 178.782 176.519 -0.214 0.000 1.205 113 W CA 2.682 59.880 57.345 -0.246 0.000 1.285 113 W CB -0.789 28.642 29.460 -0.049 0.000 1.133 113 W HN -0.124 nan 8.180 nan 0.000 0.521 114 M N -0.553 118.926 119.600 -0.201 0.000 2.106 114 M HA -0.233 4.245 4.480 -0.003 0.000 0.259 114 M C 2.055 178.012 176.300 -0.572 0.000 1.068 114 M CA 1.920 56.903 55.300 -0.527 0.000 1.100 114 M CB -0.917 31.596 32.600 -0.145 0.000 1.351 114 M HN -0.003 nan 8.290 nan 0.000 0.404 115 F N 0.049 119.859 119.950 -0.234 0.000 2.134 115 F HA -0.177 4.348 4.527 -0.003 0.000 0.299 115 F C 2.516 178.231 175.800 -0.141 0.000 1.097 115 F CA 1.529 59.505 58.000 -0.040 0.000 1.264 115 F CB -0.297 38.784 39.000 0.134 0.000 1.001 115 F HN 0.033 nan 8.300 nan 0.000 0.479 116 R N -0.757 119.617 120.500 -0.211 0.000 2.090 116 R HA -0.085 4.254 4.340 -0.003 0.000 0.228 116 R C 2.156 178.185 176.300 -0.452 0.000 1.110 116 R CA 1.154 57.057 56.100 -0.327 0.000 0.973 116 R CB -0.876 29.111 30.300 -0.523 0.000 0.869 116 R HN 0.184 nan 8.270 nan 0.000 0.440 117 V N 0.478 119.892 119.914 -0.834 0.000 2.913 117 V HA -0.114 4.004 4.120 -0.003 0.000 0.260 117 V C 0.495 176.069 176.094 -0.867 0.000 1.098 117 V CA 1.366 63.100 62.300 -0.943 0.000 1.121 117 V CB -0.208 30.659 31.823 -1.593 0.000 0.714 117 V HN 0.162 nan 8.190 nan 0.000 0.487 118 F N 0.623 120.267 119.950 -0.509 0.000 2.668 118 F HA 0.523 5.049 4.527 -0.002 0.000 0.297 118 F C 1.649 177.396 175.800 -0.090 0.000 1.124 118 F CA 0.244 58.041 58.000 -0.338 0.000 1.353 118 F CB 0.181 38.836 39.000 -0.575 0.000 0.992 118 F HN 0.225 nan 8.300 nan 0.000 0.524 119 G N -0.174 108.641 108.800 0.025 0.000 2.176 119 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.253 119 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.253 119 G C 0.059 175.040 174.900 0.135 0.000 0.979 119 G CA -0.028 45.101 45.100 0.049 0.000 0.641 119 G HN 0.500 nan 8.290 nan 0.000 0.530 120 H N 0.622 119.785 119.070 0.154 0.000 2.705 120 H HA 0.583 5.137 4.556 -0.003 0.000 0.291 120 H C 1.747 177.128 175.328 0.088 0.000 1.085 120 H CA -0.015 56.163 56.048 0.217 0.000 1.357 120 H CB 0.536 30.649 29.762 0.584 0.000 1.419 120 H HN 0.404 nan 8.280 nan 0.000 0.462 121 R N 1.796 122.164 120.500 -0.219 0.000 2.173 121 R HA 0.008 4.346 4.340 -0.003 0.000 0.208 121 R C -0.004 176.150 176.300 -0.244 0.000 1.035 121 R CA 0.822 56.809 56.100 -0.189 0.000 1.004 121 R CB -0.153 30.080 30.300 -0.111 0.000 0.917 121 R HN 0.499 nan 8.270 nan 0.000 0.462 122 T N 0.358 114.649 114.554 -0.438 0.000 3.781 122 T HA 0.412 4.760 4.350 -0.003 0.000 0.286 122 T C -0.401 174.309 174.700 0.018 0.000 1.277 122 T CA -0.576 61.378 62.100 -0.244 0.000 1.136 122 T CB 0.618 69.349 68.868 -0.229 0.000 1.202 122 T HN 0.090 nan 8.240 nan 0.000 0.884 123 V N 1.483 121.448 119.914 0.085 0.000 2.808 123 V HA 0.765 4.884 4.120 -0.003 0.000 0.308 123 V C -1.106 175.178 176.094 0.318 0.000 1.099 123 V CA -0.401 62.011 62.300 0.186 0.000 0.920 123 V CB 2.530 34.390 31.823 0.062 0.000 1.014 123 V HN 0.819 nan 8.190 nan 0.000 0.425 124 S N 3.679 119.553 115.700 0.289 0.000 2.595 124 S HA 0.786 5.255 4.470 -0.003 0.000 0.281 124 S C -1.040 173.610 174.600 0.083 0.000 1.117 124 S CA -0.565 57.748 58.200 0.188 0.000 0.873 124 S CB 2.086 65.392 63.200 0.177 0.000 1.108 124 S HN 0.722 nan 8.310 nan 0.000 0.477 125 V N 2.339 122.221 119.914 -0.053 0.000 2.483 125 V HA 0.389 4.508 4.120 -0.003 0.000 0.295 125 V C -0.112 176.001 176.094 0.032 0.000 1.035 125 V CA -0.785 61.489 62.300 -0.043 0.000 0.896 125 V CB 1.634 33.334 31.823 -0.205 0.000 0.986 125 V HN 0.768 nan 8.190 nan 0.000 0.447 126 L N 4.603 125.900 121.223 0.122 0.000 2.456 126 L HA 0.208 4.546 4.340 -0.003 0.000 0.277 126 L C 0.462 177.431 176.870 0.165 0.000 1.124 126 L CA 0.010 54.957 54.840 0.179 0.000 0.880 126 L CB 0.300 42.498 42.059 0.232 0.000 1.192 126 L HN 0.741 nan 8.230 nan 0.000 0.463 127 N N 3.515 122.322 118.700 0.177 0.000 2.416 127 N HA 0.248 4.986 4.740 -0.003 0.000 0.265 127 N C 0.738 176.418 175.510 0.282 0.000 1.195 127 N CA 1.156 54.337 53.050 0.218 0.000 0.943 127 N CB 0.821 39.456 38.487 0.246 0.000 1.115 127 N HN 0.832 nan 8.380 nan 0.000 0.481 128 G N 1.685 110.508 108.800 0.039 0.000 2.253 128 G HA2 -0.025 3.934 3.960 -0.003 0.000 0.209 128 G HA3 -0.025 3.934 3.960 -0.003 0.000 0.209 128 G C 0.671 175.514 174.900 -0.096 0.000 0.997 128 G CA 0.174 45.035 45.100 -0.400 0.000 0.640 128 G HN 1.343 nan 8.290 nan 0.000 0.496 129 G N -0.752 108.113 108.800 0.108 0.000 2.697 129 G HA2 0.002 3.960 3.960 -0.003 0.000 0.240 129 G HA3 0.002 3.960 3.960 -0.003 0.000 0.240 129 G C 0.544 175.611 174.900 0.278 0.000 1.346 129 G CA 0.272 45.512 45.100 0.233 0.000 0.887 129 G HN 1.291 nan 8.290 nan 0.000 0.569 130 F N 1.379 121.424 119.950 0.159 0.000 2.186 130 F HA 0.030 4.555 4.527 -0.003 0.000 0.299 130 F C 2.854 178.761 175.800 0.178 0.000 1.090 130 F CA 2.127 60.186 58.000 0.099 0.000 1.307 130 F CB -0.287 38.835 39.000 0.203 0.000 1.019 130 F HN 0.608 nan 8.300 nan 0.000 0.489 131 R N 0.369 121.021 120.500 0.253 0.000 2.113 131 R HA -0.270 4.069 4.340 -0.003 0.000 0.244 131 R C 1.709 178.024 176.300 0.025 0.000 1.142 131 R CA 2.506 58.669 56.100 0.105 0.000 0.953 131 R CB -0.673 29.687 30.300 0.100 0.000 0.860 131 R HN 0.299 nan 8.270 nan 0.000 0.438 132 N N -0.324 118.393 118.700 0.027 0.000 2.376 132 N HA -0.115 4.624 4.740 -0.003 0.000 0.177 132 N C 1.146 176.722 175.510 0.111 0.000 1.024 132 N CA 0.867 53.941 53.050 0.040 0.000 0.893 132 N CB -0.230 38.264 38.487 0.010 0.000 0.980 132 N HN 0.349 nan 8.380 nan 0.000 0.439 133 W N 1.079 122.350 121.300 -0.049 0.000 2.317 133 W HA -0.188 4.470 4.660 -0.003 0.000 0.318 133 W C 1.187 177.595 176.519 -0.185 0.000 1.227 133 W CA 1.015 58.334 57.345 -0.044 0.000 1.269 133 W CB -0.415 28.945 29.460 -0.165 0.000 1.155 133 W HN 0.095 nan 8.180 nan 0.000 0.484 134 L N 1.525 122.650 121.223 -0.163 0.000 2.017 134 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 134 L C 2.647 179.411 176.870 -0.176 0.000 1.073 134 L CA 2.187 56.887 54.840 -0.234 0.000 0.745 134 L CB -1.609 40.288 42.059 -0.269 0.000 0.894 134 L HN -0.051 nan 8.230 nan 0.000 0.432 135 K N -0.263 120.069 120.400 -0.113 0.000 2.103 135 K HA -0.196 4.123 4.320 -0.003 0.000 0.207 135 K C 1.624 178.141 176.600 -0.139 0.000 1.048 135 K CA 1.591 57.827 56.287 -0.085 0.000 0.930 135 K CB 0.003 32.489 32.500 -0.023 0.000 0.716 135 K HN 0.402 nan 8.250 nan 0.000 0.444 136 E N -0.925 119.151 120.200 -0.208 0.000 2.502 136 E HA 0.012 4.360 4.350 -0.003 0.000 0.194 136 E C 0.481 176.733 176.600 -0.581 0.000 1.062 136 E CA 0.327 56.509 56.400 -0.364 0.000 0.867 136 E CB 0.248 29.709 29.700 -0.400 0.000 0.888 136 E HN 0.575 nan 8.360 nan 0.000 0.510 137 G N 1.918 110.447 108.800 -0.453 0.000 2.176 137 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.252 137 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.252 137 G C -0.319 174.292 174.900 -0.482 0.000 1.024 137 G CA 0.237 45.108 45.100 -0.382 0.000 0.755 137 G HN 0.456 nan 8.290 nan 0.000 0.507 138 H N 1.063 119.788 119.070 -0.575 0.000 2.615 138 H HA 0.398 4.952 4.556 -0.003 0.000 0.363 138 H C -1.580 173.512 175.328 -0.395 0.000 1.148 138 H CA -0.945 54.636 56.048 -0.779 0.000 1.401 138 H CB 0.865 29.508 29.762 -1.864 0.000 1.461 138 H HN 0.193 nan 8.280 nan 0.000 0.588 139 P HA -0.014 nan 4.420 nan 0.000 0.267 139 P C -0.846 176.689 177.300 0.392 0.000 1.200 139 P CA 0.022 63.229 63.100 0.180 0.000 0.772 139 P CB 0.843 32.632 31.700 0.148 0.000 0.855 140 V N -0.947 119.109 119.914 0.237 0.000 3.049 140 V HA 0.852 4.971 4.120 -0.003 0.000 0.309 140 V C -0.630 175.483 176.094 0.031 0.000 1.148 140 V CA -0.635 61.795 62.300 0.217 0.000 0.990 140 V CB 1.992 33.973 31.823 0.264 0.000 1.039 140 V HN 0.659 nan 8.190 nan 0.000 0.430 141 T N 0.923 115.383 114.554 -0.156 0.000 2.883 141 T HA 0.575 4.924 4.350 -0.003 0.000 0.296 141 T C 0.570 174.979 174.700 -0.486 0.000 1.117 141 T CA -0.023 61.930 62.100 -0.244 0.000 1.006 141 T CB 1.696 70.428 68.868 -0.226 0.000 1.191 141 T HN 1.048 nan 8.240 nan 0.000 0.508 142 S N -1.064 114.478 115.700 -0.264 0.000 2.511 142 S HA 0.160 4.629 4.470 -0.003 0.000 0.214 142 S C 0.385 174.959 174.600 -0.042 0.000 0.997 142 S CA -0.386 57.711 58.200 -0.172 0.000 0.908 142 S CB -0.010 63.144 63.200 -0.076 0.000 0.803 142 S HN 0.576 nan 8.310 nan 0.000 0.504 143 E N 3.360 123.536 120.200 -0.040 0.000 2.392 143 E HA 0.308 4.657 4.350 -0.003 0.000 0.264 143 E C -2.661 174.034 176.600 0.158 0.000 1.024 143 E CA -2.401 54.029 56.400 0.050 0.000 0.903 143 E CB -0.137 29.582 29.700 0.033 0.000 0.963 143 E HN 0.188 nan 8.360 nan 0.000 0.432 144 P HA 0.063 nan 4.420 nan 0.000 0.271 144 P C -0.718 176.657 177.300 0.125 0.000 1.216 144 P CA 0.062 63.230 63.100 0.113 0.000 0.771 144 P CB 0.631 32.371 31.700 0.068 0.000 0.864 145 S N 3.129 118.904 115.700 0.125 0.000 2.452 145 S HA 0.355 4.824 4.470 -0.003 0.000 0.284 145 S C 0.230 174.864 174.600 0.057 0.000 1.171 145 S CA -0.434 57.828 58.200 0.104 0.000 1.064 145 S CB 0.200 63.468 63.200 0.113 0.000 0.967 145 S HN 0.312 nan 8.310 nan 0.000 0.484 146 R N 3.483 124.007 120.500 0.040 0.000 2.443 146 R HA 0.307 4.646 4.340 -0.003 0.000 0.287 146 R C -2.416 173.887 176.300 0.006 0.000 1.425 146 R CA -1.311 54.798 56.100 0.016 0.000 1.300 146 R CB 0.576 30.887 30.300 0.018 0.000 1.129 146 R HN 0.473 nan 8.270 nan 0.000 0.577 147 P HA 0.139 nan 4.420 nan 0.000 0.279 147 P C -1.049 176.240 177.300 -0.019 0.000 1.252 147 P CA -0.610 62.483 63.100 -0.011 0.000 0.811 147 P CB 1.063 32.751 31.700 -0.021 0.000 1.035 148 E N 2.391 122.585 120.200 -0.010 0.000 2.376 148 E HA 0.201 4.549 4.350 -0.003 0.000 0.266 148 E C -2.092 174.496 176.600 -0.021 0.000 1.009 148 E CA -1.975 54.418 56.400 -0.011 0.000 0.902 148 E CB -0.994 28.706 29.700 0.001 0.000 0.972 148 E HN 0.311 nan 8.360 nan 0.000 0.439 149 P HA 0.119 nan 4.420 nan 0.000 0.267 149 P C -0.914 176.377 177.300 -0.015 0.000 1.200 149 P CA -0.060 63.019 63.100 -0.036 0.000 0.772 149 P CB 1.043 32.719 31.700 -0.041 0.000 0.855 150 A N 3.159 125.973 122.820 -0.009 0.000 2.486 150 A HA 0.722 5.040 4.320 -0.003 0.000 0.289 150 A C -0.805 176.801 177.584 0.037 0.000 1.176 150 A CA -0.727 51.323 52.037 0.022 0.000 0.757 150 A CB 1.212 20.239 19.000 0.045 0.000 1.337 150 A HN 0.399 nan 8.150 nan 0.000 0.423 151 I N 0.775 121.379 120.570 0.057 0.000 2.377 151 I HA 0.443 4.611 4.170 -0.003 0.000 0.293 151 I C -1.129 175.066 176.117 0.130 0.000 0.987 151 I CA -0.173 61.169 61.300 0.069 0.000 1.185 151 I CB 1.029 39.049 38.000 0.034 0.000 1.341 151 I HN 0.619 nan 8.210 nan 0.000 0.455 152 F N 7.272 127.210 119.950 -0.021 0.000 2.540 152 F HA 0.455 4.980 4.527 -0.003 0.000 0.317 152 F C -0.339 175.466 175.800 0.007 0.000 1.104 152 F CA -0.695 57.304 58.000 -0.002 0.000 0.913 152 F CB 1.483 40.464 39.000 -0.032 0.000 1.170 152 F HN 0.247 nan 8.300 nan 0.000 0.450 153 K N 5.051 125.227 120.400 -0.374 0.000 2.339 153 K HA 0.690 5.009 4.320 -0.003 0.000 0.264 153 K C -1.450 175.021 176.600 -0.214 0.000 0.986 153 K CA -0.389 55.798 56.287 -0.167 0.000 0.866 153 K CB 1.312 33.719 32.500 -0.155 0.000 1.103 153 K HN 0.789 nan 8.250 nan 0.000 0.441 154 A N 3.153 126.031 122.820 0.097 0.000 2.301 154 A HA 0.618 4.937 4.320 -0.003 0.000 0.312 154 A C -0.664 177.007 177.584 0.145 0.000 1.182 154 A CA -0.385 51.782 52.037 0.216 0.000 0.826 154 A CB 0.666 19.796 19.000 0.216 0.000 1.134 154 A HN 0.639 nan 8.150 nan 0.000 0.501 155 T N 2.976 117.631 114.554 0.169 0.000 2.890 155 T HA 0.383 4.731 4.350 -0.003 0.000 0.295 155 T C -0.388 174.383 174.700 0.119 0.000 0.993 155 T CA -0.417 61.752 62.100 0.115 0.000 0.979 155 T CB 0.878 69.772 68.868 0.043 0.000 0.967 155 T HN 0.610 nan 8.240 nan 0.000 0.441 156 L N 3.299 124.589 121.223 0.112 0.000 2.525 156 L HA 0.240 4.579 4.340 -0.003 0.000 0.278 156 L C 0.416 177.221 176.870 -0.110 0.000 1.218 156 L CA 0.562 55.365 54.840 -0.062 0.000 0.878 156 L CB 0.084 42.117 42.059 -0.043 0.000 1.127 156 L HN 0.766 nan 8.230 nan 0.000 0.492 157 N N 2.349 120.923 118.700 -0.209 0.000 2.976 157 N HA 0.182 4.920 4.740 -0.003 0.000 0.255 157 N C 0.871 176.301 175.510 -0.132 0.000 1.312 157 N CA -0.569 52.395 53.050 -0.143 0.000 0.897 157 N CB 0.172 38.557 38.487 -0.170 0.000 1.184 157 N HN 0.585 nan 8.380 nan 0.000 0.497 158 R N 0.721 121.172 120.500 -0.083 0.000 2.174 158 R HA -0.179 4.159 4.340 -0.003 0.000 0.253 158 R C 1.708 178.001 176.300 -0.012 0.000 1.165 158 R CA 2.245 58.318 56.100 -0.044 0.000 0.984 158 R CB -0.561 29.728 30.300 -0.019 0.000 0.873 158 R HN 0.611 nan 8.270 nan 0.000 0.456 159 S N -1.091 114.608 115.700 -0.002 0.000 2.442 159 S HA -0.109 4.359 4.470 -0.003 0.000 0.236 159 S C 1.387 176.021 174.600 0.056 0.000 1.007 159 S CA 0.870 59.091 58.200 0.035 0.000 0.965 159 S CB -0.119 63.102 63.200 0.035 0.000 0.773 159 S HN 0.202 nan 8.310 nan 0.000 0.504 160 L N 0.306 121.557 121.223 0.046 0.000 2.628 160 L HA 0.569 4.907 4.340 -0.003 0.000 0.229 160 L C -0.130 176.905 176.870 0.275 0.000 1.137 160 L CA 0.250 55.176 54.840 0.144 0.000 0.909 160 L CB -0.050 42.044 42.059 0.057 0.000 1.137 160 L HN 0.387 nan 8.230 nan 0.000 0.470 161 L N -0.580 120.736 121.223 0.154 0.000 2.388 161 L HA 0.623 4.961 4.340 -0.003 0.000 0.264 161 L C -0.999 175.913 176.870 0.070 0.000 0.998 161 L CA -0.257 54.697 54.840 0.191 0.000 0.817 161 L CB 1.517 43.653 42.059 0.128 0.000 1.338 161 L HN -0.250 nan 8.230 nan 0.000 0.414 162 K N 2.014 122.457 120.400 0.071 0.000 2.371 162 K HA 0.608 4.927 4.320 -0.003 0.000 0.251 162 K C -0.688 175.986 176.600 0.123 0.000 0.934 162 K CA -0.509 55.773 56.287 -0.008 0.000 0.798 162 K CB 2.056 34.459 32.500 -0.160 0.000 1.204 162 K HN 0.845 nan 8.250 nan 0.000 0.427 163 T N -1.775 112.820 114.554 0.068 0.000 2.912 163 T HA 0.163 4.511 4.350 -0.003 0.000 0.280 163 T C 1.328 176.081 174.700 0.089 0.000 0.989 163 T CA -0.535 61.668 62.100 0.172 0.000 0.995 163 T CB 0.505 69.454 68.868 0.135 0.000 1.077 163 T HN 0.539 nan 8.240 nan 0.000 0.531 164 Y N 1.617 122.007 120.300 0.150 0.000 2.069 164 Y HA -0.242 4.307 4.550 -0.002 0.000 0.278 164 Y C 2.239 178.155 175.900 0.027 0.000 1.175 164 Y CA 2.456 60.617 58.100 0.102 0.000 1.134 164 Y CB -0.741 37.793 38.460 0.124 0.000 0.965 164 Y HN 0.808 nan 8.280 nan 0.000 0.498 165 E N 0.168 120.269 120.200 -0.165 0.000 2.118 165 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 165 E C 2.192 178.681 176.600 -0.185 0.000 0.992 165 E CA 1.889 58.156 56.400 -0.222 0.000 0.804 165 E CB -0.316 29.369 29.700 -0.025 0.000 0.741 165 E HN 0.680 nan 8.360 nan 0.000 0.458 166 Q N -0.135 119.581 119.800 -0.141 0.000 2.172 166 Q HA -0.043 4.296 4.340 -0.003 0.000 0.200 166 Q C 2.150 178.035 176.000 -0.192 0.000 0.964 166 Q CA 1.115 56.837 55.803 -0.136 0.000 0.855 166 Q CB 0.135 28.791 28.738 -0.136 0.000 0.918 166 Q HN 0.191 nan 8.270 nan 0.000 0.444 167 V N 0.867 120.612 119.914 -0.282 0.000 2.548 167 V HA -0.187 3.931 4.120 -0.003 0.000 0.249 167 V C 2.023 178.052 176.094 -0.109 0.000 1.055 167 V CA 0.957 63.074 62.300 -0.304 0.000 1.065 167 V CB -0.282 31.175 31.823 -0.610 0.000 0.681 167 V HN 0.256 nan 8.190 nan 0.000 0.462 168 L N 0.960 122.125 121.223 -0.097 0.000 2.072 168 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 168 L C 2.484 179.341 176.870 -0.021 0.000 1.079 168 L CA 2.308 57.140 54.840 -0.012 0.000 0.752 168 L CB -0.631 41.214 42.059 -0.356 0.000 0.906 168 L HN 0.469 nan 8.230 nan 0.000 0.436 169 E N -0.339 119.826 120.200 -0.058 0.000 2.153 169 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 169 E C 1.944 178.556 176.600 0.020 0.000 0.988 169 E CA 1.712 58.103 56.400 -0.014 0.000 0.811 169 E CB -0.856 28.836 29.700 -0.014 0.000 0.746 169 E HN 0.604 nan 8.360 nan 0.000 0.466 170 N N 0.167 118.879 118.700 0.019 0.000 2.364 170 N HA -0.130 4.609 4.740 -0.003 0.000 0.183 170 N C 1.698 177.238 175.510 0.051 0.000 1.022 170 N CA 0.882 53.968 53.050 0.060 0.000 0.883 170 N CB -0.061 38.458 38.487 0.055 0.000 0.965 170 N HN 0.317 nan 8.380 nan 0.000 0.438 171 L N 0.539 121.790 121.223 0.047 0.000 2.191 171 L HA -0.104 4.234 4.340 -0.003 0.000 0.212 171 L C 2.051 178.954 176.870 0.054 0.000 1.103 171 L CA 0.959 55.836 54.840 0.062 0.000 0.769 171 L CB -0.126 41.995 42.059 0.103 0.000 0.908 171 L HN 0.106 nan 8.230 nan 0.000 0.438 172 E N -0.729 119.498 120.200 0.044 0.000 2.201 172 E HA -0.038 4.311 4.350 -0.003 0.000 0.193 172 E C 2.337 178.956 176.600 0.032 0.000 0.957 172 E CA 1.182 57.603 56.400 0.035 0.000 0.858 172 E CB -0.056 29.660 29.700 0.027 0.000 0.816 172 E HN 0.414 nan 8.360 nan 0.000 0.475 173 S N 0.821 116.543 115.700 0.036 0.000 2.489 173 S HA -0.035 4.433 4.470 -0.003 0.000 0.228 173 S C 1.147 175.766 174.600 0.032 0.000 0.995 173 S CA 0.581 58.800 58.200 0.032 0.000 0.934 173 S CB -0.048 63.176 63.200 0.040 0.000 0.771 173 S HN -0.050 nan 8.310 nan 0.000 0.522 174 K N 1.875 122.304 120.400 0.048 0.000 3.003 174 K HA -0.217 4.102 4.320 -0.003 0.000 0.257 174 K C 0.969 177.586 176.600 0.029 0.000 0.958 174 K CA 1.009 57.325 56.287 0.049 0.000 0.707 174 K CB -1.701 30.819 32.500 0.033 0.000 1.279 174 K HN 0.824 nan 8.250 nan 0.000 0.479 175 R N -1.197 119.322 120.500 0.033 0.000 2.307 175 R HA 0.072 4.410 4.340 -0.003 0.000 0.199 175 R C -0.063 176.078 176.300 -0.266 0.000 1.000 175 R CA 0.557 56.592 56.100 -0.109 0.000 1.023 175 R CB 0.153 30.374 30.300 -0.131 0.000 0.908 175 R HN 0.131 nan 8.270 nan 0.000 0.473 176 F N 0.965 120.908 119.950 -0.010 0.000 2.578 176 F HA 0.340 4.865 4.527 -0.004 0.000 0.311 176 F C -0.289 175.508 175.800 -0.004 0.000 1.094 176 F CA -1.209 56.785 58.000 -0.010 0.000 0.923 176 F CB 2.248 41.238 39.000 -0.017 0.000 1.230 176 F HN -0.188 nan 8.300 nan 0.000 0.450 177 Q N 2.421 122.333 119.800 0.186 0.000 2.288 177 Q HA 0.481 4.819 4.340 -0.003 0.000 0.254 177 Q C -1.248 174.828 176.000 0.128 0.000 0.932 177 Q CA -0.668 55.209 55.803 0.124 0.000 0.902 177 Q CB 1.752 30.548 28.738 0.097 0.000 1.203 177 Q HN 0.423 nan 8.270 nan 0.000 0.415 178 L N 3.482 124.758 121.223 0.088 0.000 2.298 178 L HA 0.457 4.795 4.340 -0.003 0.000 0.284 178 L C -1.450 175.458 176.870 0.063 0.000 1.013 178 L CA -0.532 54.341 54.840 0.056 0.000 0.824 178 L CB 1.623 43.691 42.059 0.015 0.000 1.221 178 L HN 0.393 nan 8.230 nan 0.000 0.418 179 V N 4.465 124.418 119.914 0.065 0.000 2.448 179 V HA 0.441 4.560 4.120 -0.003 0.000 0.295 179 V C -0.560 175.558 176.094 0.040 0.000 1.025 179 V CA -0.734 61.600 62.300 0.057 0.000 0.859 179 V CB 1.664 33.553 31.823 0.109 0.000 0.988 179 V HN 0.691 nan 8.190 nan 0.000 0.431 180 D N 2.718 123.121 120.400 0.004 0.000 2.233 180 D HA 0.241 4.879 4.640 -0.003 0.000 0.240 180 D C 0.825 177.110 176.300 -0.025 0.000 1.074 180 D CA -0.166 53.846 54.000 0.020 0.000 0.838 180 D CB 2.159 43.028 40.800 0.116 0.000 1.124 180 D HN 0.596 nan 8.370 nan 0.000 0.475 181 S N 2.959 118.665 115.700 0.011 0.000 2.577 181 S HA 0.170 4.638 4.470 -0.003 0.000 0.219 181 S C 0.965 175.621 174.600 0.093 0.000 0.962 181 S CA -0.431 57.802 58.200 0.054 0.000 0.921 181 S CB 0.377 63.620 63.200 0.072 0.000 0.789 181 S HN 0.338 nan 8.310 nan 0.000 0.497 182 R N 1.422 121.949 120.500 0.045 0.000 2.679 182 R HA 0.545 4.884 4.340 -0.003 0.000 0.269 182 R C 0.447 176.784 176.300 0.062 0.000 1.076 182 R CA 0.123 56.271 56.100 0.080 0.000 1.160 182 R CB 0.255 30.579 30.300 0.040 0.000 1.054 182 R HN 0.383 nan 8.270 nan 0.000 0.507 183 A N 1.561 124.434 122.820 0.089 0.000 2.511 183 A HA -0.072 4.246 4.320 -0.003 0.000 0.242 183 A C 1.263 178.856 177.584 0.015 0.000 1.069 183 A CA -0.012 52.038 52.037 0.023 0.000 0.763 183 A CB 0.446 19.474 19.000 0.048 0.000 1.001 183 A HN 0.973 nan 8.150 nan 0.000 0.498 184 Q N 2.206 121.991 119.800 -0.025 0.000 2.082 184 Q HA -0.261 4.078 4.340 -0.003 0.000 0.211 184 Q C 1.941 177.989 176.000 0.080 0.000 1.002 184 Q CA 2.524 58.335 55.803 0.013 0.000 0.868 184 Q CB -0.493 28.225 28.738 -0.034 0.000 0.931 184 Q HN 1.011 nan 8.270 nan 0.000 0.414 185 G N 0.123 108.947 108.800 0.040 0.000 2.442 185 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.219 185 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.219 185 G C 1.397 176.312 174.900 0.027 0.000 1.141 185 G CA 0.877 45.999 45.100 0.036 0.000 0.763 185 G HN 0.324 nan 8.290 nan 0.000 0.554 186 R N -1.253 119.259 120.500 0.020 0.000 2.090 186 R HA 0.006 4.344 4.340 -0.003 0.000 0.228 186 R C 2.303 178.547 176.300 -0.094 0.000 1.110 186 R CA 1.066 57.143 56.100 -0.038 0.000 0.973 186 R CB -0.480 29.804 30.300 -0.026 0.000 0.869 186 R HN 0.513 nan 8.270 nan 0.000 0.440 187 Y N 1.395 121.609 120.300 -0.143 0.000 2.181 187 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 187 Y C 1.767 177.658 175.900 -0.015 0.000 1.146 187 Y CA 1.469 59.480 58.100 -0.149 0.000 1.164 187 Y CB -0.159 38.208 38.460 -0.155 0.000 0.982 187 Y HN -0.056 nan 8.280 nan 0.000 0.515 188 L N -0.532 120.691 121.223 -0.000 0.000 2.217 188 L HA 0.037 4.375 4.340 -0.003 0.000 0.211 188 L C 1.974 178.835 176.870 -0.015 0.000 1.107 188 L CA 1.144 55.983 54.840 -0.002 0.000 0.783 188 L CB -0.660 41.443 42.059 0.073 0.000 0.919 188 L HN 0.555 nan 8.230 nan 0.000 0.442 189 G N -0.740 108.036 108.800 -0.040 0.000 2.159 189 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.227 189 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.227 189 G C 0.830 175.738 174.900 0.013 0.000 0.986 189 G CA 0.518 45.606 45.100 -0.020 0.000 0.651 189 G HN 0.328 nan 8.290 nan 0.000 0.523 190 T N -2.848 111.716 114.554 0.016 0.000 3.067 190 T HA 0.411 4.760 4.350 -0.003 0.000 0.257 190 T C 0.800 175.512 174.700 0.021 0.000 1.105 190 T CA 0.932 63.046 62.100 0.024 0.000 1.104 190 T CB 0.613 69.497 68.868 0.027 0.000 0.925 190 T HN 0.293 nan 8.240 nan 0.000 0.498 191 Q N 1.816 121.625 119.800 0.014 0.000 2.365 191 Q HA 0.465 4.803 4.340 -0.003 0.000 0.269 191 Q C -2.803 173.204 176.000 0.011 0.000 1.061 191 Q CA -2.531 53.282 55.803 0.018 0.000 0.816 191 Q CB 2.563 31.314 28.738 0.022 0.000 1.325 191 Q HN 0.185 nan 8.270 nan 0.000 0.446 192 P HA 0.092 nan 4.420 nan 0.000 0.274 192 P C -0.428 176.887 177.300 0.025 0.000 1.237 192 P CA -0.277 62.835 63.100 0.020 0.000 0.793 192 P CB 0.987 32.706 31.700 0.031 0.000 0.977 193 E N 2.292 122.506 120.200 0.024 0.000 2.259 193 E HA 0.218 4.566 4.350 -0.003 0.000 0.281 193 E C -1.616 175.034 176.600 0.084 0.000 1.037 193 E CA -1.485 54.949 56.400 0.057 0.000 0.854 193 E CB 0.068 29.814 29.700 0.076 0.000 1.051 193 E HN 0.412 nan 8.360 nan 0.000 0.409 194 P HA 0.025 nan 4.420 nan 0.000 0.274 194 P C 0.075 177.458 177.300 0.137 0.000 1.256 194 P CA -0.221 62.949 63.100 0.116 0.000 0.795 194 P CB 0.526 32.302 31.700 0.128 0.000 1.038 195 D N -1.671 118.806 120.400 0.129 0.000 2.737 195 D HA -0.181 4.457 4.640 -0.003 0.000 0.233 195 D C -0.825 175.569 176.300 0.156 0.000 1.155 195 D CA 1.484 55.569 54.000 0.140 0.000 0.667 195 D CB -1.342 39.561 40.800 0.172 0.000 1.060 195 D HN 0.691 nan 8.370 nan 0.000 0.427 196 A N -1.381 121.528 122.820 0.149 0.000 2.587 196 A HA 0.714 5.033 4.320 -0.003 0.000 0.293 196 A C -1.097 176.561 177.584 0.123 0.000 1.087 196 A CA -0.393 51.749 52.037 0.176 0.000 0.692 196 A CB 2.288 21.420 19.000 0.219 0.000 1.291 196 A HN 0.307 nan 8.150 nan 0.000 0.407 197 V N 1.296 121.284 119.914 0.124 0.000 2.407 197 V HA 0.603 4.722 4.120 -0.003 0.000 0.291 197 V C 1.030 177.178 176.094 0.090 0.000 1.018 197 V CA 1.067 63.423 62.300 0.093 0.000 0.842 197 V CB 0.927 32.805 31.823 0.091 0.000 0.996 197 V HN 2.368 nan 8.190 nan 0.000 0.426 198 G N 4.950 113.788 108.800 0.064 0.000 2.176 198 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.253 198 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.253 198 G C -0.173 174.720 174.900 -0.012 0.000 0.979 198 G CA 0.342 45.484 45.100 0.070 0.000 0.641 198 G HN 0.900 nan 8.290 nan 0.000 0.530 199 L N 2.204 123.332 121.223 -0.158 0.000 2.281 199 L HA 0.630 4.968 4.340 -0.003 0.000 0.285 199 L C -0.137 176.408 176.870 -0.541 0.000 1.074 199 L CA -1.003 53.464 54.840 -0.622 0.000 0.817 199 L CB 0.633 42.448 42.059 -0.408 0.000 1.168 199 L HN 0.112 nan 8.230 nan 0.000 0.434 200 D N 2.595 122.528 120.400 -0.779 0.000 2.329 200 D HA 0.300 4.939 4.640 -0.003 0.000 0.246 200 D C 0.109 176.361 176.300 -0.080 0.000 1.111 200 D CA 0.070 53.943 54.000 -0.212 0.000 0.941 200 D CB 1.344 42.205 40.800 0.102 0.000 1.169 200 D HN 0.723 nan 8.370 nan 0.000 0.441 201 S N -0.629 115.056 115.700 -0.024 0.000 2.694 201 S HA 0.830 5.298 4.470 -0.003 0.000 0.278 201 S C 0.498 174.950 174.600 -0.246 0.000 1.152 201 S CA -0.018 58.079 58.200 -0.173 0.000 1.010 201 S CB 1.715 64.833 63.200 -0.138 0.000 1.104 201 S HN 0.821 nan 8.310 nan 0.000 0.547 202 G N -0.447 108.014 108.800 -0.566 0.000 2.346 202 G HA2 0.350 4.309 3.960 -0.003 0.000 0.294 202 G HA3 0.350 4.309 3.960 -0.003 0.000 0.294 202 G C -1.268 173.114 174.900 -0.863 0.000 1.294 202 G CA -0.408 44.436 45.100 -0.426 0.000 0.962 202 G HN 1.705 nan 8.290 nan 0.000 0.508 203 H N -1.514 117.259 119.070 -0.496 0.000 3.016 203 H HA 0.628 5.184 4.556 -0.000 0.000 0.362 203 H C -0.680 174.689 175.328 0.069 0.000 1.233 203 H CA -1.035 54.750 56.048 -0.439 0.000 1.124 203 H CB 1.263 30.611 29.762 -0.689 0.000 1.850 203 H HN 0.641 nan 8.280 nan 0.000 0.549 204 I N 2.103 122.791 120.570 0.196 0.000 2.618 204 I HA 0.049 4.217 4.170 -0.003 0.000 0.284 204 I C 1.087 177.307 176.117 0.171 0.000 1.146 204 I CA 0.029 61.397 61.300 0.113 0.000 1.425 204 I CB 0.289 38.109 38.000 -0.300 0.000 1.383 204 I HN 0.287 nan 8.210 nan 0.000 0.562 205 R N 4.672 125.270 120.500 0.163 0.000 2.480 205 R HA 0.107 4.446 4.340 -0.003 0.000 0.303 205 R C 1.059 177.442 176.300 0.139 0.000 0.985 205 R CA 1.096 57.282 56.100 0.143 0.000 1.051 205 R CB 0.066 30.435 30.300 0.114 0.000 0.935 205 R HN 1.061 nan 8.270 nan 0.000 0.410 206 G N 1.720 110.624 108.800 0.172 0.000 2.201 206 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.212 206 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.212 206 G C -0.019 174.957 174.900 0.126 0.000 0.994 206 G CA 0.054 45.229 45.100 0.125 0.000 0.644 206 G HN 0.667 nan 8.290 nan 0.000 0.508 207 S N -0.280 115.522 115.700 0.170 0.000 2.601 207 S HA 0.748 5.217 4.470 -0.003 0.000 0.271 207 S C 0.202 174.892 174.600 0.150 0.000 1.305 207 S CA -0.458 57.832 58.200 0.149 0.000 1.022 207 S CB 2.736 66.042 63.200 0.176 0.000 0.940 207 S HN 0.884 nan 8.310 nan 0.000 0.525 208 V N 2.289 122.236 119.914 0.056 0.000 2.539 208 V HA 0.404 4.522 4.120 -0.003 0.000 0.292 208 V C 0.115 176.056 176.094 -0.256 0.000 1.045 208 V CA -0.835 61.432 62.300 -0.054 0.000 0.945 208 V CB 1.496 33.310 31.823 -0.015 0.000 0.993 208 V HN 0.964 nan 8.190 nan 0.000 0.464 209 N N 4.027 122.375 118.700 -0.588 0.000 2.438 209 N HA 0.539 5.277 4.740 -0.003 0.000 0.282 209 N C -0.845 174.418 175.510 -0.411 0.000 1.037 209 N CA -0.220 52.347 53.050 -0.805 0.000 0.942 209 N CB 1.011 38.600 38.487 -1.497 0.000 1.136 209 N HN 0.609 nan 8.380 nan 0.000 0.481 210 M N 4.109 123.550 119.600 -0.265 0.000 1.956 210 M HA 0.298 4.776 4.480 -0.003 0.000 0.256 210 M C -2.492 173.705 176.300 -0.172 0.000 0.869 210 M CA -1.641 53.528 55.300 -0.218 0.000 0.886 210 M CB 2.047 34.587 32.600 -0.100 0.000 1.739 210 M HN 0.267 nan 8.290 nan 0.000 0.381 211 P HA -0.076 nan 4.420 nan 0.000 0.260 211 P C 0.503 177.668 177.300 -0.225 0.000 1.185 211 P CA 0.150 63.139 63.100 -0.186 0.000 0.763 211 P CB 0.072 31.626 31.700 -0.245 0.000 0.776 212 F N 4.510 124.377 119.950 -0.139 0.000 2.161 212 F HA -0.242 4.283 4.527 -0.002 0.000 0.300 212 F C 1.692 177.460 175.800 -0.055 0.000 1.089 212 F CA 1.220 59.194 58.000 -0.044 0.000 1.282 212 F CB -1.364 37.438 39.000 -0.330 0.000 1.010 212 F HN 0.155 nan 8.300 nan 0.000 0.485 213 M N 0.713 119.565 119.600 -1.247 0.000 2.358 213 M HA -0.102 4.377 4.480 -0.003 0.000 0.264 213 M C 0.804 176.863 176.300 -0.402 0.000 1.064 213 M CA 1.605 56.395 55.300 -0.849 0.000 1.093 213 M CB -1.686 30.422 32.600 -0.821 0.000 1.401 213 M HN 0.225 nan 8.290 nan 0.000 0.440 214 N N 1.001 119.428 118.700 -0.455 0.000 2.512 214 N HA -0.009 4.730 4.740 -0.003 0.000 0.183 214 N C 1.058 176.316 175.510 -0.419 0.000 1.073 214 N CA 0.918 53.712 53.050 -0.427 0.000 0.911 214 N CB -0.557 37.620 38.487 -0.515 0.000 0.964 214 N HN 0.422 nan 8.380 nan 0.000 0.447 215 F N 0.464 120.361 119.950 -0.089 0.000 2.661 215 F HA 0.187 4.713 4.527 -0.002 0.000 0.298 215 F C 0.880 176.692 175.800 0.020 0.000 1.137 215 F CA 0.159 58.145 58.000 -0.023 0.000 1.454 215 F CB -0.100 38.922 39.000 0.036 0.000 1.103 215 F HN -0.124 nan 8.300 nan 0.000 0.577 216 L N -0.326 120.976 121.223 0.132 0.000 2.334 216 L HA 0.423 4.761 4.340 -0.003 0.000 0.272 216 L C 0.598 177.511 176.870 0.073 0.000 1.020 216 L CA -0.956 53.960 54.840 0.127 0.000 0.812 216 L CB 1.519 43.653 42.059 0.126 0.000 1.264 216 L HN -0.080 nan 8.230 nan 0.000 0.439 217 T N -3.239 111.384 114.554 0.114 0.000 2.874 217 T HA 0.105 4.454 4.350 -0.003 0.000 0.281 217 T C 0.816 175.568 174.700 0.087 0.000 0.994 217 T CA -0.652 61.509 62.100 0.103 0.000 1.015 217 T CB 1.354 70.321 68.868 0.166 0.000 1.028 217 T HN 0.756 nan 8.240 nan 0.000 0.523 218 E N 0.041 120.281 120.200 0.066 0.000 2.331 218 E HA -0.204 4.145 4.350 -0.003 0.000 0.199 218 E C 0.784 177.427 176.600 0.072 0.000 1.008 218 E CA 1.071 57.503 56.400 0.053 0.000 0.843 218 E CB -0.067 29.656 29.700 0.039 0.000 0.761 218 E HN 0.603 nan 8.360 nan 0.000 0.507 219 D N -1.083 119.390 120.400 0.122 0.000 2.347 219 D HA 0.008 4.646 4.640 -0.003 0.000 0.213 219 D C 1.213 177.498 176.300 -0.026 0.000 0.985 219 D CA 1.059 55.143 54.000 0.140 0.000 0.879 219 D CB 0.634 41.657 40.800 0.373 0.000 0.919 219 D HN 0.402 nan 8.370 nan 0.000 0.526 220 G N -0.001 108.785 108.800 -0.023 0.000 2.163 220 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.213 220 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.213 220 G C 0.074 174.841 174.900 -0.222 0.000 0.991 220 G CA -0.446 44.576 45.100 -0.130 0.000 0.653 220 G HN 0.199 nan 8.290 nan 0.000 0.518 221 F N 0.640 120.649 119.950 0.098 0.000 2.403 221 F HA 0.683 5.208 4.527 -0.004 0.000 0.326 221 F C 0.779 176.631 175.800 0.086 0.000 1.081 221 F CA -0.992 57.062 58.000 0.090 0.000 1.041 221 F CB 1.002 40.047 39.000 0.074 0.000 1.234 221 F HN 0.042 nan 8.300 nan 0.000 0.503 222 E N 1.699 122.066 120.200 0.278 0.000 2.360 222 E HA 0.106 4.455 4.350 -0.003 0.000 0.269 222 E C -0.705 175.999 176.600 0.173 0.000 1.022 222 E CA -0.170 56.341 56.400 0.185 0.000 0.887 222 E CB 0.494 30.264 29.700 0.116 0.000 0.990 222 E HN 0.354 nan 8.360 nan 0.000 0.426 223 K N 1.951 122.448 120.400 0.161 0.000 2.276 223 K HA 0.098 4.417 4.320 -0.003 0.000 0.259 223 K C 0.018 176.683 176.600 0.109 0.000 1.001 223 K CA 0.005 56.368 56.287 0.126 0.000 0.927 223 K CB 0.436 33.008 32.500 0.119 0.000 0.969 223 K HN 0.729 nan 8.250 nan 0.000 0.490 224 S N 1.717 117.464 115.700 0.080 0.000 2.568 224 S HA 0.029 4.498 4.470 -0.003 0.000 0.282 224 S C -1.903 172.746 174.600 0.082 0.000 1.338 224 S CA -1.117 57.123 58.200 0.065 0.000 1.045 224 S CB 0.764 63.991 63.200 0.044 0.000 0.873 224 S HN 0.359 nan 8.310 nan 0.000 0.516 225 P HA -0.199 nan 4.420 nan 0.000 0.216 225 P C 1.486 178.840 177.300 0.090 0.000 1.154 225 P CA 1.661 64.812 63.100 0.085 0.000 0.865 225 P CB 0.034 31.770 31.700 0.059 0.000 0.789 226 E N -0.090 120.149 120.200 0.066 0.000 2.058 226 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 226 E C 1.812 178.453 176.600 0.069 0.000 0.997 226 E CA 1.341 57.776 56.400 0.058 0.000 0.801 226 E CB -0.225 29.498 29.700 0.039 0.000 0.746 226 E HN 0.312 nan 8.360 nan 0.000 0.450 227 E N 0.070 120.312 120.200 0.069 0.000 2.107 227 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 227 E C 2.284 178.939 176.600 0.092 0.000 0.982 227 E CA 0.676 57.113 56.400 0.061 0.000 0.809 227 E CB 0.041 29.771 29.700 0.050 0.000 0.756 227 E HN 0.320 nan 8.360 nan 0.000 0.459 228 L N 0.557 121.873 121.223 0.154 0.000 2.046 228 L HA -0.166 4.173 4.340 -0.003 0.000 0.208 228 L C 2.737 179.804 176.870 0.328 0.000 1.077 228 L CA 1.117 56.110 54.840 0.255 0.000 0.747 228 L CB -0.406 41.839 42.059 0.308 0.000 0.896 228 L HN 0.066 nan 8.230 nan 0.000 0.432 229 R N 0.535 121.199 120.500 0.274 0.000 2.083 229 R HA -0.209 4.129 4.340 -0.003 0.000 0.237 229 R C 2.337 178.766 176.300 0.216 0.000 1.137 229 R CA 1.677 57.939 56.100 0.269 0.000 0.951 229 R CB -0.310 30.075 30.300 0.141 0.000 0.851 229 R HN 0.341 nan 8.270 nan 0.000 0.434 230 A N 0.575 123.469 122.820 0.123 0.000 1.972 230 A HA -0.179 4.140 4.320 -0.003 0.000 0.219 230 A C 2.193 179.797 177.584 0.033 0.000 1.169 230 A CA 1.634 53.710 52.037 0.066 0.000 0.635 230 A CB -0.412 18.608 19.000 0.034 0.000 0.810 230 A HN 0.400 nan 8.150 nan 0.000 0.446 231 M N -1.948 117.653 119.600 0.001 0.000 2.099 231 M HA -0.058 4.421 4.480 -0.003 0.000 0.262 231 M C 1.946 178.160 176.300 -0.144 0.000 1.067 231 M CA 1.545 56.763 55.300 -0.138 0.000 1.124 231 M CB -0.417 32.029 32.600 -0.256 0.000 1.353 231 M HN 0.466 nan 8.290 nan 0.000 0.410 232 F N 0.663 120.660 119.950 0.078 0.000 2.134 232 F HA -0.182 4.341 4.527 -0.006 0.000 0.299 232 F C 2.368 178.186 175.800 0.029 0.000 1.097 232 F CA 1.383 59.422 58.000 0.065 0.000 1.264 232 F CB -0.663 38.381 39.000 0.074 0.000 1.001 232 F HN 0.190 nan 8.300 nan 0.000 0.479 233 E N 0.129 120.448 120.200 0.198 0.000 2.058 233 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 233 E C 2.433 179.066 176.600 0.056 0.000 0.997 233 E CA 1.083 57.547 56.400 0.107 0.000 0.801 233 E CB -0.373 29.375 29.700 0.080 0.000 0.746 233 E HN 0.375 nan 8.360 nan 0.000 0.450 234 A N 1.360 124.194 122.820 0.024 0.000 1.972 234 A HA -0.154 4.165 4.320 -0.003 0.000 0.219 234 A C 1.774 179.349 177.584 -0.016 0.000 1.169 234 A CA 1.151 53.183 52.037 -0.008 0.000 0.635 234 A CB -0.088 18.889 19.000 -0.039 0.000 0.810 234 A HN -0.022 nan 8.150 nan 0.000 0.446 235 K N -0.843 119.548 120.400 -0.014 0.000 2.458 235 K HA 0.101 4.420 4.320 -0.003 0.000 0.194 235 K C -0.194 176.421 176.600 0.025 0.000 1.024 235 K CA 0.112 56.389 56.287 -0.017 0.000 1.108 235 K CB 0.234 32.707 32.500 -0.044 0.000 0.846 235 K HN 0.314 nan 8.250 nan 0.000 0.518 236 K N 0.127 120.553 120.400 0.044 0.000 3.035 236 K HA -0.126 4.192 4.320 -0.003 0.000 0.262 236 K C -0.739 175.905 176.600 0.074 0.000 1.024 236 K CA 0.275 56.594 56.287 0.052 0.000 0.748 236 K CB -1.953 30.566 32.500 0.032 0.000 1.247 236 K HN -0.054 nan 8.250 nan 0.000 0.482 237 V N 1.245 121.235 119.914 0.126 0.000 2.385 237 V HA 0.132 4.250 4.120 -0.003 0.000 0.269 237 V C 0.316 176.479 176.094 0.116 0.000 1.043 237 V CA -0.768 61.624 62.300 0.154 0.000 0.906 237 V CB 1.411 33.413 31.823 0.298 0.000 0.995 237 V HN 0.210 nan 8.190 nan 0.000 0.467 238 D N 4.340 124.772 120.400 0.053 0.000 2.316 238 D HA 0.225 4.863 4.640 -0.003 0.000 0.245 238 D C 0.798 177.077 176.300 -0.036 0.000 1.171 238 D CA -0.097 53.910 54.000 0.011 0.000 0.856 238 D CB 1.305 42.108 40.800 0.004 0.000 1.090 238 D HN 0.442 nan 8.370 nan 0.000 0.476 239 L N 2.946 124.120 121.223 -0.081 0.000 2.610 239 L HA 0.007 4.345 4.340 -0.003 0.000 0.232 239 L C 1.885 178.694 176.870 -0.102 0.000 1.149 239 L CA 0.660 55.410 54.840 -0.150 0.000 0.872 239 L CB -0.311 41.608 42.059 -0.232 0.000 0.992 239 L HN 0.495 nan 8.230 nan 0.000 0.447 240 T N -4.795 109.718 114.554 -0.068 0.000 3.086 240 T HA 0.119 4.468 4.350 -0.003 0.000 0.250 240 T C 0.644 175.309 174.700 -0.059 0.000 1.074 240 T CA -0.178 61.886 62.100 -0.060 0.000 0.988 240 T CB 0.314 69.153 68.868 -0.048 0.000 0.988 240 T HN -0.092 nan 8.240 nan 0.000 0.530 241 K N 1.881 122.247 120.400 -0.056 0.000 2.208 241 K HA 0.613 4.931 4.320 -0.003 0.000 0.247 241 K C -2.934 173.632 176.600 -0.058 0.000 0.953 241 K CA -2.582 53.665 56.287 -0.066 0.000 0.837 241 K CB 1.057 33.526 32.500 -0.053 0.000 1.131 241 K HN -0.101 nan 8.250 nan 0.000 0.431 242 P HA -0.043 nan 4.420 nan 0.000 0.264 242 P C -1.147 176.242 177.300 0.148 0.000 1.173 242 P CA 0.335 63.408 63.100 -0.045 0.000 0.761 242 P CB 0.348 31.727 31.700 -0.536 0.000 0.794 243 L N 3.440 124.832 121.223 0.281 0.000 2.588 243 L HA 0.445 4.783 4.340 -0.003 0.000 0.263 243 L C -1.548 175.424 176.870 0.170 0.000 0.935 243 L CA -0.745 54.215 54.840 0.200 0.000 0.891 243 L CB 1.316 43.430 42.059 0.093 0.000 1.318 243 L HN 0.124 nan 8.230 nan 0.000 0.409 244 I N 3.515 124.145 120.570 0.101 0.000 2.441 244 I HA 0.656 4.825 4.170 -0.003 0.000 0.295 244 I C 0.339 176.465 176.117 0.016 0.000 0.994 244 I CA -0.562 60.732 61.300 -0.011 0.000 1.144 244 I CB 1.642 39.566 38.000 -0.126 0.000 1.314 244 I HN 0.652 nan 8.210 nan 0.000 0.445 245 A N 3.991 126.805 122.820 -0.010 0.000 2.337 245 A HA 0.831 5.150 4.320 -0.003 0.000 0.329 245 A C -0.118 177.455 177.584 -0.020 0.000 1.146 245 A CA -0.413 51.622 52.037 -0.004 0.000 0.800 245 A CB 1.655 20.640 19.000 -0.024 0.000 1.220 245 A HN 0.747 nan 8.150 nan 0.000 0.472 249 K N -0.710 119.677 120.400 -0.023 0.000 2.761 249 K HA 0.469 4.787 4.320 -0.003 0.000 0.196 249 K C 0.443 176.952 176.600 -0.153 0.000 1.134 249 K CA 0.038 56.277 56.287 -0.080 0.000 1.082 249 K CB 1.241 33.678 32.500 -0.105 0.000 0.768 249 K HN 0.433 nan 8.250 nan 0.000 0.475 250 G N 0.556 109.238 108.800 -0.197 0.000 2.159 250 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.256 250 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.256 250 G C 0.620 175.341 174.900 -0.298 0.000 0.977 250 G CA 0.378 45.317 45.100 -0.267 0.000 0.652 250 G HN 0.161 nan 8.290 nan 0.000 0.531 251 V N 0.958 120.693 119.914 -0.299 0.000 2.484 251 V HA 0.014 4.133 4.120 -0.003 0.000 0.236 251 V C 2.956 178.799 176.094 -0.419 0.000 1.062 251 V CA 2.837 64.903 62.300 -0.390 0.000 1.081 251 V CB -0.720 30.757 31.823 -0.578 0.000 0.751 251 V HN 0.748 nan 8.190 nan 0.000 0.484 252 T N -0.648 113.562 114.554 -0.574 0.000 3.007 252 T HA -0.044 4.304 4.350 -0.003 0.000 0.270 252 T C 1.801 176.306 174.700 -0.325 0.000 1.107 252 T CA 1.223 62.871 62.100 -0.753 0.000 1.118 252 T CB -0.360 67.677 68.868 -1.384 0.000 0.889 252 T HN 0.411 nan 8.240 nan 0.000 0.506 253 A N 0.803 123.475 122.820 -0.247 0.000 1.978 253 A HA -0.075 4.244 4.320 -0.003 0.000 0.220 253 A C 2.603 180.107 177.584 -0.133 0.000 1.170 253 A CA 1.483 53.425 52.037 -0.158 0.000 0.636 253 A CB -1.477 17.400 19.000 -0.205 0.000 0.810 253 A HN 0.730 nan 8.150 nan 0.000 0.448 254 C N -1.319 117.885 119.300 -0.161 0.000 2.449 254 C HA -0.023 4.435 4.460 -0.003 0.000 0.283 254 C C 2.291 177.287 174.990 0.010 0.000 1.453 254 C CA 0.875 59.845 59.018 -0.080 0.000 1.779 254 C CB -1.841 25.883 27.740 -0.028 0.000 1.779 254 C HN 0.716 nan 8.230 nan 0.000 0.546 255 H N 0.219 119.205 119.070 -0.140 0.000 2.462 255 H HA 0.092 4.646 4.556 -0.003 0.000 0.292 255 H C 2.038 177.180 175.328 -0.310 0.000 1.049 255 H CA 1.082 57.031 56.048 -0.165 0.000 1.334 255 H CB -0.178 29.572 29.762 -0.019 0.000 1.404 255 H HN 0.453 nan 8.280 nan 0.000 0.544 256 I N -0.215 120.316 120.570 -0.064 0.000 2.286 256 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 256 I C 2.536 178.658 176.117 0.008 0.000 1.104 256 I CA 0.838 62.091 61.300 -0.077 0.000 1.397 256 I CB -0.249 37.818 38.000 0.113 0.000 1.072 256 I HN 0.253 nan 8.210 nan 0.000 0.417 257 A N 0.940 123.793 122.820 0.054 0.000 1.908 257 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 257 A C 2.390 180.131 177.584 0.262 0.000 1.181 257 A CA 1.479 53.628 52.037 0.185 0.000 0.627 257 A CB -0.849 18.305 19.000 0.256 0.000 0.818 257 A HN 0.419 nan 8.150 nan 0.000 0.445 258 L N -0.832 120.414 121.223 0.038 0.000 2.027 258 L HA -0.167 4.171 4.340 -0.003 0.000 0.206 258 L C 2.929 179.715 176.870 -0.140 0.000 1.074 258 L CA 1.755 56.403 54.840 -0.320 0.000 0.745 258 L CB -0.739 40.908 42.059 -0.686 0.000 0.898 258 L HN 0.444 nan 8.230 nan 0.000 0.433 259 A N -0.122 122.577 122.820 -0.202 0.000 1.883 259 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 259 A C 2.430 180.065 177.584 0.085 0.000 1.186 259 A CA 1.882 53.841 52.037 -0.129 0.000 0.624 259 A CB -0.859 17.808 19.000 -0.555 0.000 0.822 259 A HN 0.563 nan 8.150 nan 0.000 0.444 260 A N -1.817 121.037 122.820 0.056 0.000 1.933 260 A HA -0.130 4.189 4.320 -0.003 0.000 0.218 260 A C 2.127 179.706 177.584 -0.009 0.000 1.175 260 A CA 1.702 53.657 52.037 -0.137 0.000 0.628 260 A CB -0.779 18.101 19.000 -0.201 0.000 0.814 260 A HN 0.716 nan 8.150 nan 0.000 0.444 261 Y N 0.446 120.759 120.300 0.022 0.000 2.181 261 Y HA -0.138 4.411 4.550 -0.003 0.000 0.288 261 Y C 1.918 177.840 175.900 0.038 0.000 1.146 261 Y CA 1.879 60.032 58.100 0.089 0.000 1.164 261 Y CB -0.240 38.381 38.460 0.269 0.000 0.982 261 Y HN 0.225 nan 8.280 nan 0.000 0.515 262 L N -1.471 119.886 121.223 0.224 0.000 2.275 262 L HA -0.236 4.103 4.340 -0.003 0.000 0.215 262 L C 2.105 179.006 176.870 0.050 0.000 1.119 262 L CA 0.769 55.690 54.840 0.135 0.000 0.790 262 L CB -0.575 41.540 42.059 0.095 0.000 0.919 262 L HN 0.303 nan 8.230 nan 0.000 0.443 263 C N -0.035 119.277 119.300 0.020 0.000 2.626 263 C HA 0.312 4.770 4.460 -0.003 0.000 0.266 263 C C 1.816 176.760 174.990 -0.077 0.000 1.317 263 C CA 0.480 59.489 59.018 -0.015 0.000 1.716 263 C CB -0.972 26.750 27.740 -0.029 0.000 1.819 263 C HN 0.832 nan 8.230 nan 0.000 0.578 264 G N 0.592 109.314 108.800 -0.131 0.000 2.192 264 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.193 264 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.193 264 G C 0.073 174.847 174.900 -0.210 0.000 0.999 264 G CA 0.019 45.011 45.100 -0.180 0.000 0.659 264 G HN 0.518 nan 8.290 nan 0.000 0.503 265 K N 1.650 121.935 120.400 -0.192 0.000 2.268 265 K HA 0.499 4.818 4.320 -0.003 0.000 0.276 265 K C -1.560 174.962 176.600 -0.130 0.000 1.080 265 K CA -1.664 54.531 56.287 -0.152 0.000 0.910 265 K CB 1.527 33.938 32.500 -0.149 0.000 1.163 265 K HN 0.060 nan 8.250 nan 0.000 0.465 266 P HA 0.036 nan 4.420 nan 0.000 0.255 266 P C -0.630 176.733 177.300 0.105 0.000 1.248 266 P CA 0.274 63.342 63.100 -0.052 0.000 0.807 266 P CB 0.274 31.876 31.700 -0.163 0.000 1.150 267 D N -0.687 119.751 120.400 0.065 0.000 2.788 267 D HA 0.086 4.725 4.640 -0.003 0.000 0.289 267 D C -0.085 176.278 176.300 0.105 0.000 1.340 267 D CA -0.862 53.189 54.000 0.085 0.000 0.831 267 D CB -0.423 40.409 40.800 0.054 0.000 1.103 267 D HN -0.171 nan 8.370 nan 0.000 0.476 268 V N 0.865 120.850 119.914 0.118 0.000 2.572 268 V HA 0.471 4.590 4.120 -0.003 0.000 0.291 268 V C 0.964 177.122 176.094 0.106 0.000 1.039 268 V CA -0.422 61.938 62.300 0.101 0.000 1.055 268 V CB 0.668 32.544 31.823 0.087 0.000 0.969 268 V HN 0.517 nan 8.190 nan 0.000 0.482 269 A N 6.779 129.644 122.820 0.075 0.000 2.293 269 A HA 0.766 5.084 4.320 -0.003 0.000 0.302 269 A C -0.500 177.058 177.584 -0.044 0.000 1.119 269 A CA -0.573 51.498 52.037 0.057 0.000 0.823 269 A CB 0.513 19.509 19.000 -0.007 0.000 1.097 269 A HN 0.606 nan 8.150 nan 0.000 0.491 270 I N 1.555 122.062 120.570 -0.106 0.000 2.378 270 I HA 0.135 4.303 4.170 -0.003 0.000 0.291 270 I C -0.739 175.319 176.117 -0.098 0.000 0.992 270 I CA -0.497 60.613 61.300 -0.315 0.000 1.154 270 I CB 1.171 38.537 38.000 -1.056 0.000 1.315 270 I HN 0.676 nan 8.210 nan 0.000 0.448 271 Y N 5.951 126.142 120.300 -0.180 0.000 2.585 271 Y HA 0.107 4.655 4.550 -0.003 0.000 0.354 271 Y C 1.120 176.968 175.900 -0.086 0.000 1.024 271 Y CA -0.427 57.617 58.100 -0.092 0.000 1.321 271 Y CB 0.375 38.797 38.460 -0.063 0.000 1.151 271 Y HN 0.635 nan 8.280 nan 0.000 0.525 272 D N 3.405 123.774 120.400 -0.051 0.000 2.117 272 D HA -0.102 4.537 4.640 -0.003 0.000 0.198 272 D C 2.205 178.334 176.300 -0.286 0.000 0.982 272 D CA 1.760 55.672 54.000 -0.145 0.000 0.828 272 D CB -0.107 40.733 40.800 0.067 0.000 0.967 272 D HN 0.829 nan 8.370 nan 0.000 0.464 273 G N -0.623 107.912 108.800 -0.441 0.000 2.422 273 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.218 273 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.218 273 G C 0.889 175.412 174.900 -0.628 0.000 1.146 273 G CA 1.221 46.043 45.100 -0.463 0.000 0.769 273 G HN 0.410 nan 8.290 nan 0.000 0.547 274 S N -2.419 112.491 115.700 -1.317 0.000 3.251 274 S HA -0.235 4.233 4.470 -0.003 0.000 0.633 274 S C 0.977 175.576 174.600 -0.001 0.000 2.788 274 S CA 0.754 58.629 58.200 -0.541 0.000 3.086 274 S CB -1.509 61.558 63.200 -0.222 0.000 0.327 274 S HN 0.566 nan 8.310 nan 0.000 1.718 275 W N 0.707 122.006 121.300 -0.001 0.000 2.358 275 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 275 W C 2.091 178.681 176.519 0.118 0.000 1.208 275 W CA 1.875 59.264 57.345 0.074 0.000 1.274 275 W CB -0.522 28.943 29.460 0.008 0.000 1.138 275 W HN 0.608 nan 8.180 nan 0.000 0.515 276 F N 1.636 121.576 119.950 -0.016 0.000 2.069 276 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 276 F C 2.636 178.416 175.800 -0.033 0.000 1.113 276 F CA 2.753 60.738 58.000 -0.025 0.000 1.214 276 F CB -0.817 38.243 39.000 0.100 0.000 0.978 276 F HN -0.072 nan 8.300 nan 0.000 0.474 277 E N -0.080 120.112 120.200 -0.013 0.000 2.031 277 E HA -0.297 4.051 4.350 -0.003 0.000 0.193 277 E C 2.403 178.820 176.600 -0.305 0.000 0.994 277 E CA 1.614 57.707 56.400 -0.512 0.000 0.800 277 E CB -0.845 28.503 29.700 -0.588 0.000 0.752 277 E HN 0.651 nan 8.360 nan 0.000 0.447 278 W N 0.575 121.744 121.300 -0.219 0.000 2.304 278 W HA -0.299 4.361 4.660 0.001 0.000 0.315 278 W C 2.030 178.291 176.519 -0.430 0.000 1.233 278 W CA 1.714 58.978 57.345 -0.135 0.000 1.261 278 W CB -0.637 28.824 29.460 0.002 0.000 1.150 278 W HN 0.227 nan 8.180 nan 0.000 0.494 279 F N 0.802 120.242 119.950 -0.849 0.000 2.171 279 F HA -0.225 4.300 4.527 -0.003 0.000 0.300 279 F C 2.224 177.579 175.800 -0.742 0.000 1.090 279 F CA 2.470 59.812 58.000 -1.098 0.000 1.293 279 F CB -0.847 37.222 39.000 -1.551 0.000 1.013 279 F HN -0.108 nan 8.300 nan 0.000 0.486 280 H N -1.140 117.648 119.070 -0.470 0.000 2.535 280 H HA 0.178 4.733 4.556 -0.002 0.000 0.273 280 H C 1.883 176.970 175.328 -0.401 0.000 0.983 280 H CA 0.931 56.742 56.048 -0.395 0.000 1.238 280 H CB 0.149 29.811 29.762 -0.168 0.000 1.412 280 H HN 0.200 nan 8.280 nan 0.000 0.562 281 R N -0.325 119.916 120.500 -0.432 0.000 2.287 281 R HA 0.358 4.696 4.340 -0.003 0.000 0.197 281 R C 0.510 176.493 176.300 -0.529 0.000 0.900 281 R CA 0.278 56.054 56.100 -0.540 0.000 1.052 281 R CB 0.865 30.587 30.300 -0.962 0.000 1.117 281 R HN 0.048 nan 8.270 nan 0.000 0.568 282 A N 2.618 125.071 122.820 -0.612 0.000 2.322 282 A HA 0.425 4.744 4.320 -0.003 0.000 0.269 282 A C -2.284 175.154 177.584 -0.244 0.000 1.094 282 A CA -1.368 50.339 52.037 -0.549 0.000 0.807 282 A CB -0.077 18.171 19.000 -1.253 0.000 1.047 282 A HN -0.103 nan 8.150 nan 0.000 0.487 283 P HA 0.152 nan 4.420 nan 0.000 0.264 283 P C -2.076 175.189 177.300 -0.057 0.000 1.193 283 P CA -0.840 62.213 63.100 -0.079 0.000 0.763 283 P CB 0.124 31.794 31.700 -0.051 0.000 0.810 284 P HA -0.160 nan 4.420 nan 0.000 0.221 284 P C 0.843 177.819 177.300 -0.539 0.000 1.145 284 P CA 1.248 64.121 63.100 -0.379 0.000 0.795 284 P CB 0.037 31.531 31.700 -0.343 0.000 0.775 285 E N -1.207 118.846 120.200 -0.245 0.000 2.338 285 E HA -0.111 4.237 4.350 -0.003 0.000 0.197 285 E C 1.750 178.314 176.600 -0.060 0.000 1.007 285 E CA 1.471 57.771 56.400 -0.167 0.000 0.849 285 E CB -1.167 28.483 29.700 -0.082 0.000 0.774 285 E HN 0.395 nan 8.360 nan 0.000 0.506 286 T N -1.798 112.801 114.554 0.075 0.000 3.113 286 T HA -0.031 4.318 4.350 -0.003 0.000 0.256 286 T C 0.427 175.407 174.700 0.467 0.000 1.131 286 T CA -0.203 62.094 62.100 0.328 0.000 1.074 286 T CB -0.343 68.876 68.868 0.584 0.000 0.944 286 T HN 0.317 nan 8.240 nan 0.000 0.516 287 W N 0.812 122.268 121.300 0.260 0.000 3.031 287 W HA 0.685 5.343 4.660 -0.004 0.000 0.337 287 W C -1.434 175.116 176.519 0.051 0.000 1.187 287 W CA -1.723 55.747 57.345 0.209 0.000 1.166 287 W CB 1.231 30.997 29.460 0.510 0.000 1.437 287 W HN -0.024 nan 8.180 nan 0.000 0.551 288 V N -0.713 119.278 119.914 0.129 0.000 3.040 288 V HA 0.860 4.979 4.120 -0.003 0.000 0.312 288 V C -0.826 175.271 176.094 0.004 0.000 1.115 288 V CA -0.952 61.317 62.300 -0.052 0.000 0.998 288 V CB 1.143 32.858 31.823 -0.181 0.000 1.042 288 V HN 0.794 nan 8.190 nan 0.000 0.433 289 S N 0.547 116.283 115.700 0.060 0.000 2.543 289 S HA 0.399 4.867 4.470 -0.003 0.000 0.271 289 S C 0.082 174.715 174.600 0.054 0.000 1.148 289 S CA -0.464 57.791 58.200 0.091 0.000 0.914 289 S CB 2.317 65.682 63.200 0.275 0.000 1.096 289 S HN 0.871 nan 8.310 nan 0.000 0.471 290 Q N 2.506 122.331 119.800 0.041 0.000 2.436 290 Q HA 0.080 4.418 4.340 -0.003 0.000 0.209 290 Q C 1.696 177.724 176.000 0.046 0.000 0.965 290 Q CA 0.992 56.819 55.803 0.040 0.000 0.910 290 Q CB -0.135 28.627 28.738 0.039 0.000 0.980 290 Q HN 0.880 nan 8.270 nan 0.000 0.491 291 G N 0.029 108.867 108.800 0.063 0.000 3.061 291 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.208 291 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.208 291 G C 0.522 175.467 174.900 0.075 0.000 1.175 291 G CA 0.227 45.368 45.100 0.069 0.000 0.812 291 G HN 0.295 nan 8.290 nan 0.000 0.523 292 K N -2.592 117.847 120.400 0.064 0.000 3.571 292 K HA -0.164 4.154 4.320 -0.003 0.000 0.275 292 K C 0.934 177.563 176.600 0.048 0.000 1.034 292 K CA 1.309 57.621 56.287 0.042 0.000 1.116 292 K CB -1.330 31.188 32.500 0.030 0.000 1.386 292 K HN 0.765 nan 8.250 nan 0.000 0.466 293 G N 0.000 108.872 108.800 0.120 0.000 5.446 293 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 293 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 293 G CA 0.000 45.211 45.100 0.184 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925