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 1cn4_1_A DATA FIRST_RESID 7 DATA SEQUENCE PDPKFESKAA LLAARGPEEL LcFTERLEDL VcFWEEAASA GVGPGQYSFS DATA SEQUENCE YQLEDEPWKL cRLHQAPTAR GAVRFWcSLP TADTSSFVPL ELRVTAASGA DATA SEQUENCE PRYHRVIHIN EVVLLDAPVG LVARLADESG HVVLRWLPPP ETPMTSHIRY DATA SEQUENCE EVDVSAGQGA GSVQRVEILE GRTECVLSNL RGRTRYTFAV RARMAEPSFG DATA SEQUENCE GFWSEWSEPV SLLTPSD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.298 177.300 -0.003 0.000 1.155 7 P CA 0.000 63.112 63.100 0.020 0.000 0.800 7 P CB 0.000 31.726 31.700 0.043 0.000 0.726 8 D N 2.083 122.486 120.400 0.005 0.000 2.210 8 D HA 0.180 4.820 4.640 0.001 0.000 0.249 8 D C -1.693 174.596 176.300 -0.018 0.000 1.062 8 D CA -1.550 52.450 54.000 -0.001 0.000 0.891 8 D CB 2.295 43.099 40.800 0.007 0.000 1.186 8 D HN 0.020 nan 8.370 nan 0.000 0.432 9 P HA -0.282 nan 4.420 nan 0.000 0.216 9 P C 1.441 178.712 177.300 -0.049 0.000 1.153 9 P CA 2.372 65.439 63.100 -0.056 0.000 0.858 9 P CB -0.055 31.621 31.700 -0.040 0.000 0.789 10 K N -0.244 120.150 120.400 -0.010 0.000 2.144 10 K HA -0.225 4.096 4.320 0.001 0.000 0.209 10 K C 2.001 178.632 176.600 0.051 0.000 1.047 10 K CA 2.113 58.407 56.287 0.011 0.000 0.927 10 K CB -1.983 30.531 32.500 0.023 0.000 0.716 10 K HN 0.180 nan 8.250 nan 0.000 0.454 11 F N 1.580 121.442 119.950 -0.147 0.000 2.118 11 F HA 0.100 4.628 4.527 0.001 0.000 0.293 11 F C 2.106 177.748 175.800 -0.264 0.000 1.102 11 F CA 1.496 59.375 58.000 -0.203 0.000 1.247 11 F CB -0.441 38.383 39.000 -0.294 0.000 1.017 11 F HN 0.348 nan 8.300 nan 0.000 0.475 12 E N 0.569 120.471 120.200 -0.495 0.000 2.021 12 E HA -0.207 4.144 4.350 0.001 0.000 0.200 12 E C 2.350 178.726 176.600 -0.373 0.000 1.015 12 E CA 2.374 58.432 56.400 -0.569 0.000 0.824 12 E CB -0.798 28.692 29.700 -0.351 0.000 0.762 12 E HN 0.297 nan 8.360 nan 0.000 0.454 13 S N 0.061 115.626 115.700 -0.225 0.000 2.419 13 S HA -0.193 4.277 4.470 0.001 0.000 0.235 13 S C 1.788 176.285 174.600 -0.172 0.000 1.019 13 S CA 1.369 59.472 58.200 -0.161 0.000 0.982 13 S CB -0.153 62.986 63.200 -0.101 0.000 0.789 13 S HN 0.187 nan 8.310 nan 0.000 0.490 14 K N 1.041 121.328 120.400 -0.189 0.000 2.314 14 K HA 0.224 4.544 4.320 0.001 0.000 0.198 14 K C 1.825 178.198 176.600 -0.379 0.000 1.045 14 K CA 0.657 56.809 56.287 -0.225 0.000 0.988 14 K CB -0.127 32.296 32.500 -0.128 0.000 0.783 14 K HN 0.284 nan 8.250 nan 0.000 0.484 15 A N 0.372 122.942 122.820 -0.418 0.000 2.178 15 A HA 0.196 4.516 4.320 0.001 0.000 0.211 15 A C 2.014 179.478 177.584 -0.200 0.000 1.157 15 A CA 0.912 52.658 52.037 -0.484 0.000 0.780 15 A CB -0.205 18.216 19.000 -0.964 0.000 0.828 15 A HN 0.382 nan 8.150 nan 0.000 0.476 16 A N 0.241 122.938 122.820 -0.204 0.000 1.898 16 A HA 0.078 4.399 4.320 0.001 0.000 0.214 16 A C 1.985 179.507 177.584 -0.103 0.000 1.183 16 A CA 1.083 53.048 52.037 -0.119 0.000 0.622 16 A CB -0.545 18.384 19.000 -0.118 0.000 0.824 16 A HN 0.442 nan 8.150 nan 0.000 0.444 17 L N -0.639 120.497 121.223 -0.145 0.000 2.081 17 L HA -0.209 4.131 4.340 0.001 0.000 0.212 17 L C 2.366 179.143 176.870 -0.155 0.000 1.080 17 L CA 1.172 55.930 54.840 -0.136 0.000 0.754 17 L CB -0.668 41.288 42.059 -0.171 0.000 0.893 17 L HN 0.360 nan 8.230 nan 0.000 0.433 18 L N -0.793 120.312 121.223 -0.197 0.000 2.307 18 L HA 0.035 4.376 4.340 0.001 0.000 0.211 18 L C 2.861 179.685 176.870 -0.077 0.000 1.099 18 L CA 0.497 55.219 54.840 -0.197 0.000 0.816 18 L CB -0.528 41.377 42.059 -0.256 0.000 0.952 18 L HN 0.163 nan 8.230 nan 0.000 0.455 19 A N 0.718 123.534 122.820 -0.008 0.000 1.986 19 A HA -0.147 4.174 4.320 0.001 0.000 0.220 19 A C 1.729 179.289 177.584 -0.040 0.000 1.171 19 A CA 1.629 53.654 52.037 -0.021 0.000 0.640 19 A CB -0.547 18.457 19.000 0.007 0.000 0.811 19 A HN 0.338 nan 8.150 nan 0.000 0.451 20 A N -1.105 121.693 122.820 -0.036 0.000 3.168 20 A HA 0.574 4.894 4.320 0.001 0.000 0.260 20 A C 0.821 178.394 177.584 -0.018 0.000 1.598 20 A CA 0.224 52.248 52.037 -0.021 0.000 1.285 20 A CB -0.515 18.477 19.000 -0.013 0.000 1.149 20 A HN 0.402 nan 8.150 nan 0.000 0.630 21 R N -0.208 120.277 120.500 -0.025 0.000 2.424 21 R HA 0.274 4.615 4.340 0.001 0.000 0.300 21 R C 0.217 176.510 176.300 -0.011 0.000 0.730 21 R CA 0.826 56.922 56.100 -0.007 0.000 0.969 21 R CB 0.034 30.321 30.300 -0.022 0.000 1.669 21 R HN 1.313 nan 8.270 nan 0.000 0.500 22 G N 1.634 110.418 108.800 -0.028 0.000 2.905 22 G HA2 -0.101 3.860 3.960 0.001 0.000 0.210 22 G HA3 -0.101 3.860 3.960 0.001 0.000 0.210 22 G C -1.738 173.117 174.900 -0.074 0.000 0.991 22 G CA -0.267 44.813 45.100 -0.034 0.000 1.210 22 G HN 0.104 nan 8.290 nan 0.000 0.602 23 P HA -0.115 nan 4.420 nan 0.000 0.214 23 P C 0.898 178.164 177.300 -0.056 0.000 1.163 23 P CA 1.113 64.168 63.100 -0.075 0.000 0.883 23 P CB 0.297 31.984 31.700 -0.021 0.000 0.788 24 E N 0.735 120.938 120.200 0.006 0.000 2.352 24 E HA 0.020 4.370 4.350 0.001 0.000 0.197 24 E C 0.309 176.885 176.600 -0.040 0.000 1.224 24 E CA 0.306 56.755 56.400 0.080 0.000 1.118 24 E CB -0.707 29.068 29.700 0.125 0.000 1.198 24 E HN 0.502 nan 8.360 nan 0.000 0.454 25 E N -0.279 119.742 120.200 -0.299 0.000 2.408 25 E HA 0.263 4.613 4.350 0.001 0.000 0.275 25 E C -1.339 174.863 176.600 -0.663 0.000 0.935 25 E CA -0.924 55.199 56.400 -0.462 0.000 0.775 25 E CB 1.207 30.794 29.700 -0.188 0.000 1.277 25 E HN -0.064 nan 8.360 nan 0.000 0.455 26 L N 3.878 124.687 121.223 -0.691 0.000 2.361 26 L HA 0.323 4.663 4.340 0.001 0.000 0.278 26 L C -1.147 175.633 176.870 -0.150 0.000 1.113 26 L CA 0.229 54.793 54.840 -0.460 0.000 0.849 26 L CB 0.413 42.249 42.059 -0.372 0.000 1.155 26 L HN 0.524 nan 8.230 nan 0.000 0.452 27 L N 5.834 126.997 121.223 -0.099 0.000 2.283 27 L HA 0.380 4.721 4.340 0.001 0.000 0.281 27 L C -0.475 176.649 176.870 0.422 0.000 1.033 27 L CA -0.410 54.472 54.840 0.071 0.000 0.848 27 L CB 0.749 42.731 42.059 -0.128 0.000 1.226 27 L HN 0.619 nan 8.230 nan 0.000 0.429 28 c N 2.951 121.790 118.600 0.399 0.000 2.401 28 c HA 0.869 5.439 4.570 0.001 0.000 0.356 28 c C -0.214 174.208 174.090 0.553 0.000 1.192 28 c CA -0.692 55.896 56.329 0.431 0.000 2.028 28 c CB 1.200 43.871 42.510 0.268 0.000 2.344 28 c HN 0.715 nan 8.230 nan 0.000 0.525 29 F N -1.207 118.872 119.950 0.216 0.000 2.746 29 F HA 0.568 5.096 4.527 0.001 0.000 0.311 29 F C -0.989 174.878 175.800 0.112 0.000 1.135 29 F CA -0.626 57.507 58.000 0.222 0.000 0.954 29 F CB 0.891 40.009 39.000 0.197 0.000 1.276 29 F HN 0.471 nan 8.300 nan 0.000 0.440 30 T N 1.282 115.897 114.554 0.102 0.000 2.812 30 T HA 0.369 4.720 4.350 0.001 0.000 0.282 30 T C 0.219 174.968 174.700 0.081 0.000 0.990 30 T CA -0.300 61.769 62.100 -0.052 0.000 0.960 30 T CB 1.415 70.262 68.868 -0.035 0.000 0.948 30 T HN 0.840 nan 8.240 nan 0.000 0.438 31 E N 3.264 123.476 120.200 0.021 0.000 2.216 31 E HA 0.094 4.445 4.350 0.001 0.000 0.192 31 E C 0.658 177.279 176.600 0.035 0.000 0.988 31 E CA 0.435 56.885 56.400 0.083 0.000 0.834 31 E CB 0.409 30.146 29.700 0.063 0.000 0.772 31 E HN 0.474 nan 8.360 nan 0.000 0.479 32 R N 0.129 120.628 120.500 -0.001 0.000 2.533 32 R HA 0.211 4.551 4.340 0.001 0.000 0.268 32 R C -0.169 176.121 176.300 -0.017 0.000 1.303 32 R CA -0.067 56.029 56.100 -0.007 0.000 1.429 32 R CB 0.127 30.420 30.300 -0.011 0.000 1.361 32 R HN 0.001 nan 8.270 nan 0.000 0.745 33 L N 0.912 122.129 121.223 -0.010 0.000 4.515 33 L HA -0.346 3.995 4.340 0.001 0.000 0.448 33 L C 1.031 177.870 176.870 -0.051 0.000 1.085 33 L CA 2.003 56.830 54.840 -0.022 0.000 0.959 33 L CB -0.889 41.179 42.059 0.014 0.000 1.773 33 L HN 0.589 nan 8.230 nan 0.000 1.076 34 E N -0.536 119.632 120.200 -0.053 0.000 2.789 34 E HA 0.295 4.646 4.350 0.001 0.000 0.208 34 E C -0.125 176.426 176.600 -0.082 0.000 0.988 34 E CA 0.097 56.461 56.400 -0.060 0.000 1.092 34 E CB 0.408 30.083 29.700 -0.042 0.000 1.066 34 E HN 0.579 nan 8.360 nan 0.000 0.465 35 D N -0.156 120.181 120.400 -0.105 0.000 2.738 35 D HA 0.507 5.147 4.640 0.001 0.000 0.308 35 D C -1.354 174.841 176.300 -0.175 0.000 1.311 35 D CA -0.731 53.184 54.000 -0.141 0.000 0.799 35 D CB 1.187 41.897 40.800 -0.150 0.000 1.332 35 D HN 0.073 nan 8.370 nan 0.000 0.441 36 L N -0.490 120.601 121.223 -0.220 0.000 2.643 36 L HA 0.713 5.054 4.340 0.001 0.000 0.257 36 L C -2.121 174.592 176.870 -0.261 0.000 0.922 36 L CA -0.561 54.133 54.840 -0.243 0.000 0.909 36 L CB 1.830 43.778 42.059 -0.184 0.000 1.424 36 L HN 0.733 nan 8.230 nan 0.000 0.422 37 V N 4.183 123.909 119.914 -0.313 0.000 2.808 37 V HA 0.819 4.939 4.120 0.001 0.000 0.308 37 V C -1.288 174.857 176.094 0.085 0.000 1.099 37 V CA -0.267 61.925 62.300 -0.179 0.000 0.920 37 V CB 1.894 33.473 31.823 -0.407 0.000 1.014 37 V HN 0.979 nan 8.190 nan 0.000 0.425 38 c N 7.109 125.934 118.600 0.375 0.000 2.563 38 c HA 0.959 5.530 4.570 0.001 0.000 0.314 38 c C -0.612 174.008 174.090 0.883 0.000 1.199 38 c CA -0.840 55.865 56.329 0.627 0.000 1.564 38 c CB 0.698 43.602 42.510 0.656 0.000 2.173 38 c HN 0.973 nan 8.230 nan 0.000 0.485 39 F N 0.086 120.364 119.950 0.547 0.000 2.789 39 F HA 0.957 5.485 4.527 0.001 0.000 0.319 39 F C -1.664 174.473 175.800 0.561 0.000 1.168 39 F CA -2.023 56.292 58.000 0.525 0.000 0.934 39 F CB 0.719 39.961 39.000 0.403 0.000 1.375 39 F HN 0.809 nan 8.300 nan 0.000 0.480 40 W N 0.011 121.263 121.300 -0.080 0.000 3.645 40 W HA 0.693 5.354 4.660 0.001 0.000 0.285 40 W C -2.364 174.141 176.519 -0.024 0.000 1.266 40 W CA -0.969 56.209 57.345 -0.277 0.000 1.212 40 W CB 0.656 30.018 29.460 -0.163 0.000 1.306 40 W HN 0.788 nan 8.180 nan 0.000 0.552 41 E N 2.214 122.411 120.200 -0.004 0.000 2.222 41 E HA 0.568 4.919 4.350 0.001 0.000 0.267 41 E C -0.894 175.768 176.600 0.103 0.000 0.963 41 E CA -1.165 55.215 56.400 -0.032 0.000 0.837 41 E CB 2.379 32.066 29.700 -0.021 0.000 1.183 41 E HN 0.480 nan 8.360 nan 0.000 0.403 42 E N 0.160 120.384 120.200 0.041 0.000 2.830 42 E HA 0.410 4.761 4.350 0.001 0.000 0.333 42 E C -1.821 174.812 176.600 0.055 0.000 0.974 42 E CA -0.767 55.704 56.400 0.118 0.000 0.819 42 E CB 0.427 30.294 29.700 0.278 0.000 1.293 42 E HN 0.496 nan 8.360 nan 0.000 0.419 43 A N 2.518 125.369 122.820 0.051 0.000 2.340 43 A HA 0.887 5.207 4.320 0.001 0.000 0.268 43 A C 0.001 177.626 177.584 0.069 0.000 1.100 43 A CA 0.424 52.481 52.037 0.034 0.000 0.803 43 A CB 1.026 20.041 19.000 0.026 0.000 1.043 43 A HN 1.037 nan 8.150 nan 0.000 0.488 44 A N 0.572 123.431 122.820 0.065 0.000 2.733 44 A HA 0.845 5.165 4.320 0.001 0.000 0.299 44 A C 0.275 177.898 177.584 0.065 0.000 1.252 44 A CA 0.180 52.269 52.037 0.087 0.000 0.677 44 A CB -0.010 19.073 19.000 0.139 0.000 1.361 44 A HN 1.858 nan 8.150 nan 0.000 0.528 45 S N -0.910 114.831 115.700 0.068 0.000 2.707 45 S HA 0.566 5.037 4.470 0.001 0.000 0.276 45 S C 1.183 175.814 174.600 0.052 0.000 1.179 45 S CA 0.122 58.352 58.200 0.051 0.000 0.992 45 S CB 1.147 64.374 63.200 0.044 0.000 1.030 45 S HN 1.988 nan 8.310 nan 0.000 0.554 46 A N 0.629 123.473 122.820 0.040 0.000 2.131 46 A HA 0.131 4.451 4.320 0.001 0.000 0.220 46 A C 2.016 179.628 177.584 0.046 0.000 1.158 46 A CA 1.603 53.664 52.037 0.039 0.000 0.665 46 A CB -1.788 17.230 19.000 0.029 0.000 0.795 46 A HN 1.075 nan 8.150 nan 0.000 0.460 47 G N 0.440 109.267 108.800 0.045 0.000 2.639 47 G HA2 -0.061 3.899 3.960 0.001 0.000 0.216 47 G HA3 -0.061 3.899 3.960 0.001 0.000 0.216 47 G C 0.948 175.886 174.900 0.064 0.000 1.267 47 G CA 1.485 46.610 45.100 0.041 0.000 0.801 47 G HN 1.201 nan 8.290 nan 0.000 0.592 48 V N 0.106 120.080 119.914 0.100 0.000 2.742 48 V HA 0.454 4.574 4.120 0.001 0.000 0.302 48 V C 0.703 176.905 176.094 0.180 0.000 1.133 48 V CA 0.024 62.432 62.300 0.180 0.000 1.284 48 V CB -0.182 31.811 31.823 0.283 0.000 0.850 48 V HN 0.851 nan 8.190 nan 0.000 0.494 49 G N 3.634 112.548 108.800 0.191 0.000 2.731 49 G HA2 0.636 4.597 3.960 0.001 0.000 0.309 49 G HA3 0.636 4.597 3.960 0.001 0.000 0.309 49 G C -2.511 172.491 174.900 0.171 0.000 1.273 49 G CA -0.245 44.953 45.100 0.162 0.000 0.798 49 G HN 0.462 nan 8.290 nan 0.000 0.509 50 P HA 0.006 nan 4.420 nan 0.000 0.202 50 P C 1.246 178.577 177.300 0.051 0.000 1.121 50 P CA 1.764 64.911 63.100 0.078 0.000 0.939 50 P CB -0.141 31.584 31.700 0.041 0.000 0.761 51 G N -0.201 108.613 108.800 0.023 0.000 2.621 51 G HA2 0.177 4.138 3.960 0.001 0.000 0.306 51 G HA3 0.177 4.138 3.960 0.001 0.000 0.306 51 G C 0.304 175.191 174.900 -0.021 0.000 0.893 51 G CA -0.179 44.921 45.100 0.000 0.000 1.486 51 G HN 0.199 nan 8.290 nan 0.000 0.477 52 Q N 1.000 120.774 119.800 -0.044 0.000 1.977 52 Q HA 0.093 4.433 4.340 0.001 0.000 0.214 52 Q C -0.882 174.928 176.000 -0.318 0.000 0.740 52 Q CA 0.173 55.880 55.803 -0.160 0.000 0.893 52 Q CB 1.339 29.997 28.738 -0.134 0.000 1.203 52 Q HN 0.607 nan 8.270 nan 0.000 0.436 53 Y N 0.821 121.058 120.300 -0.106 0.000 2.504 53 Y HA 0.452 5.002 4.550 0.001 0.000 0.344 53 Y C -0.426 175.445 175.900 -0.047 0.000 1.023 53 Y CA -1.139 56.896 58.100 -0.108 0.000 1.020 53 Y CB 2.255 40.588 38.460 -0.212 0.000 1.282 53 Y HN -0.101 nan 8.280 nan 0.000 0.454 54 S N 3.536 119.348 115.700 0.187 0.000 2.596 54 S HA 0.617 5.088 4.470 0.001 0.000 0.318 54 S C -1.508 173.237 174.600 0.242 0.000 1.097 54 S CA -0.517 57.780 58.200 0.163 0.000 1.080 54 S CB 0.615 63.869 63.200 0.090 0.000 0.991 54 S HN 0.425 nan 8.310 nan 0.000 0.471 55 F N 4.298 124.327 119.950 0.132 0.000 2.408 55 F HA 0.716 5.244 4.527 0.001 0.000 0.344 55 F C 0.050 175.968 175.800 0.196 0.000 1.112 55 F CA -1.000 57.109 58.000 0.181 0.000 1.096 55 F CB 1.590 40.742 39.000 0.254 0.000 1.129 55 F HN 0.818 nan 8.300 nan 0.000 0.486 56 S N 7.276 123.515 115.700 0.898 0.000 2.538 56 S HA 0.748 5.219 4.470 0.001 0.000 0.288 56 S C -1.467 173.582 174.600 0.747 0.000 1.108 56 S CA -0.468 58.074 58.200 0.569 0.000 0.971 56 S CB 1.301 64.703 63.200 0.337 0.000 1.041 56 S HN 0.670 nan 8.310 nan 0.000 0.483 57 Y N 0.508 121.051 120.300 0.405 0.000 2.633 57 Y HA 0.818 5.369 4.550 0.001 0.000 0.339 57 Y C -0.646 175.201 175.900 -0.088 0.000 1.045 57 Y CA -1.041 57.182 58.100 0.205 0.000 1.098 57 Y CB 1.363 39.835 38.460 0.019 0.000 1.296 57 Y HN 0.768 nan 8.280 nan 0.000 0.494 58 Q N 2.239 121.871 119.800 -0.280 0.000 2.313 58 Q HA 0.365 4.705 4.340 0.001 0.000 0.255 58 Q C -2.367 173.409 176.000 -0.373 0.000 0.944 58 Q CA -0.469 54.946 55.803 -0.647 0.000 0.881 58 Q CB 2.208 29.877 28.738 -1.782 0.000 1.375 58 Q HN 1.023 nan 8.270 nan 0.000 0.422 59 L N 3.026 124.123 121.223 -0.211 0.000 2.305 59 L HA 0.317 4.658 4.340 0.001 0.000 0.281 59 L C 0.582 177.342 176.870 -0.183 0.000 1.085 59 L CA -0.169 54.580 54.840 -0.152 0.000 0.813 59 L CB 1.073 43.086 42.059 -0.076 0.000 1.157 59 L HN 0.757 nan 8.230 nan 0.000 0.436 60 E N 2.772 122.874 120.200 -0.163 0.000 3.304 60 E HA -0.244 4.107 4.350 0.001 0.000 0.302 60 E C -0.337 176.195 176.600 -0.113 0.000 0.892 60 E CA 0.293 56.615 56.400 -0.131 0.000 1.000 60 E CB 0.222 29.861 29.700 -0.102 0.000 1.014 60 E HN 0.506 nan 8.360 nan 0.000 0.500 61 D N 3.139 123.485 120.400 -0.090 0.000 3.028 61 D HA -0.229 4.412 4.640 0.001 0.000 0.201 61 D C -0.222 176.036 176.300 -0.069 0.000 1.273 61 D CA 1.458 55.420 54.000 -0.063 0.000 0.678 61 D CB -0.424 40.355 40.800 -0.036 0.000 0.910 61 D HN 0.430 nan 8.370 nan 0.000 0.390 62 E N -0.641 119.497 120.200 -0.103 0.000 2.408 62 E HA 0.425 4.776 4.350 0.001 0.000 0.266 62 E C -2.509 174.028 176.600 -0.105 0.000 1.025 62 E CA -1.232 55.114 56.400 -0.089 0.000 0.881 62 E CB 2.205 31.846 29.700 -0.097 0.000 1.660 62 E HN -0.015 nan 8.360 nan 0.000 0.458 63 P HA 0.243 nan 4.420 nan 0.000 0.282 63 P C -1.135 176.112 177.300 -0.087 0.000 1.259 63 P CA -0.402 62.684 63.100 -0.024 0.000 0.826 63 P CB 0.627 32.331 31.700 0.007 0.000 1.064 64 W N 1.253 122.496 121.300 -0.095 0.000 2.202 64 W HA 0.350 5.011 4.660 0.001 0.000 0.332 64 W C 0.708 177.077 176.519 -0.250 0.000 1.263 64 W CA 0.285 57.537 57.345 -0.155 0.000 1.223 64 W CB 0.773 30.178 29.460 -0.092 0.000 1.128 64 W HN 0.150 nan 8.180 nan 0.000 0.573 65 K N 2.666 122.919 120.400 -0.245 0.000 2.464 65 K HA 0.493 4.813 4.320 0.001 0.000 0.253 65 K C -1.172 175.184 176.600 -0.407 0.000 0.933 65 K CA -0.989 55.052 56.287 -0.410 0.000 0.801 65 K CB 1.910 33.997 32.500 -0.688 0.000 1.271 65 K HN 0.235 nan 8.250 nan 0.000 0.430 66 L N 1.809 122.948 121.223 -0.139 0.000 2.292 66 L HA 0.366 4.706 4.340 0.001 0.000 0.284 66 L C -0.060 176.844 176.870 0.057 0.000 1.065 66 L CA -0.919 53.922 54.840 0.001 0.000 0.806 66 L CB 1.289 43.369 42.059 0.034 0.000 1.175 66 L HN 0.630 nan 8.230 nan 0.000 0.431 67 c N 4.280 122.956 118.600 0.127 0.000 2.369 67 c HA 0.499 5.070 4.570 0.001 0.000 0.358 67 c C 0.636 174.745 174.090 0.033 0.000 1.274 67 c CA -0.997 55.382 56.329 0.083 0.000 1.935 67 c CB 0.278 42.683 42.510 -0.176 0.000 2.431 67 c HN 0.893 nan 8.230 nan 0.000 0.545 68 R N 4.943 125.437 120.500 -0.009 0.000 2.784 68 R HA 0.502 4.843 4.340 0.001 0.000 0.266 68 R C -0.923 175.312 176.300 -0.108 0.000 1.044 68 R CA 0.140 56.198 56.100 -0.070 0.000 1.151 68 R CB 0.024 30.252 30.300 -0.121 0.000 1.037 68 R HN 0.696 nan 8.270 nan 0.000 0.478 69 L N 1.303 122.426 121.223 -0.166 0.000 2.330 69 L HA 0.425 4.766 4.340 0.001 0.000 0.271 69 L C -0.193 176.393 176.870 -0.473 0.000 1.013 69 L CA -0.915 53.832 54.840 -0.155 0.000 0.816 69 L CB 1.726 43.786 42.059 0.003 0.000 1.287 69 L HN 0.637 nan 8.230 nan 0.000 0.435 70 H N 2.645 121.528 119.070 -0.311 0.000 2.800 70 H HA 0.207 4.764 4.556 0.001 0.000 0.322 70 H C -0.942 174.262 175.328 -0.208 0.000 0.979 70 H CA -0.358 55.320 56.048 -0.617 0.000 1.277 70 H CB 2.232 30.828 29.762 -1.942 0.000 1.484 70 H HN 0.483 nan 8.280 nan 0.000 0.512 71 Q N 2.771 122.684 119.800 0.189 0.000 2.241 71 Q HA 0.641 4.982 4.340 0.001 0.000 0.254 71 Q C -1.479 174.657 176.000 0.226 0.000 0.917 71 Q CA -0.794 55.175 55.803 0.276 0.000 0.919 71 Q CB 1.323 30.287 28.738 0.376 0.000 1.237 71 Q HN 0.753 nan 8.270 nan 0.000 0.434 72 A N 5.097 128.007 122.820 0.151 0.000 2.566 72 A HA 0.570 4.890 4.320 0.001 0.000 0.297 72 A C -2.772 174.821 177.584 0.015 0.000 1.059 72 A CA -1.245 50.893 52.037 0.167 0.000 0.691 72 A CB 1.936 21.150 19.000 0.356 0.000 1.282 72 A HN 0.642 nan 8.150 nan 0.000 0.401 73 P HA 0.224 nan 4.420 nan 0.000 0.284 73 P C 0.425 177.697 177.300 -0.047 0.000 1.343 73 P CA 0.368 63.449 63.100 -0.031 0.000 0.826 73 P CB 0.474 32.169 31.700 -0.008 0.000 0.956 74 T N 0.482 114.992 114.554 -0.073 0.000 2.766 74 T HA 0.306 4.656 4.350 0.001 0.000 0.295 74 T C 1.633 176.294 174.700 -0.065 0.000 1.024 74 T CA 0.019 62.067 62.100 -0.087 0.000 1.018 74 T CB 0.667 69.479 68.868 -0.093 0.000 1.002 74 T HN 0.280 nan 8.240 nan 0.000 0.532 75 A N 1.704 124.482 122.820 -0.071 0.000 1.865 75 A HA -0.094 4.227 4.320 0.001 0.000 0.217 75 A C 2.240 179.800 177.584 -0.040 0.000 1.191 75 A CA 1.008 53.013 52.037 -0.053 0.000 0.623 75 A CB -0.698 18.267 19.000 -0.058 0.000 0.826 75 A HN 0.751 nan 8.150 nan 0.000 0.444 76 R N -0.287 120.189 120.500 -0.041 0.000 2.387 76 R HA 0.027 4.368 4.340 0.001 0.000 0.203 76 R C 1.482 177.768 176.300 -0.023 0.000 1.121 76 R CA 0.801 56.883 56.100 -0.029 0.000 1.129 76 R CB -1.538 28.746 30.300 -0.027 0.000 0.905 76 R HN 0.959 nan 8.270 nan 0.000 0.477 77 G N -0.246 108.538 108.800 -0.026 0.000 2.396 77 G HA2 -0.380 3.581 3.960 0.001 0.000 0.242 77 G HA3 -0.380 3.581 3.960 0.001 0.000 0.242 77 G C 0.538 175.422 174.900 -0.025 0.000 1.069 77 G CA 0.233 45.321 45.100 -0.020 0.000 0.633 77 G HN 0.684 nan 8.290 nan 0.000 0.517 78 A N -0.084 122.718 122.820 -0.031 0.000 2.429 78 A HA 0.617 4.938 4.320 0.001 0.000 0.242 78 A C 0.655 178.186 177.584 -0.088 0.000 1.088 78 A CA 0.820 52.831 52.037 -0.044 0.000 0.784 78 A CB 0.847 19.827 19.000 -0.035 0.000 1.038 78 A HN 1.510 nan 8.150 nan 0.000 0.501 79 V N 0.791 120.616 119.914 -0.149 0.000 2.612 79 V HA 0.569 4.690 4.120 0.001 0.000 0.301 79 V C 0.318 176.156 176.094 -0.426 0.000 1.046 79 V CA -0.678 61.458 62.300 -0.274 0.000 0.946 79 V CB 1.458 33.060 31.823 -0.368 0.000 1.003 79 V HN 0.958 nan 8.190 nan 0.000 0.459 80 R N 4.097 124.375 120.500 -0.371 0.000 2.514 80 R HA 0.548 4.889 4.340 0.001 0.000 0.301 80 R C -1.888 174.252 176.300 -0.267 0.000 0.962 80 R CA -0.464 55.473 56.100 -0.272 0.000 0.882 80 R CB 1.246 31.530 30.300 -0.026 0.000 1.143 80 R HN 0.548 nan 8.270 nan 0.000 0.452 81 F N 4.775 124.601 119.950 -0.207 0.000 2.482 81 F HA 0.551 5.079 4.527 0.001 0.000 0.331 81 F C -0.495 175.333 175.800 0.048 0.000 1.115 81 F CA -0.745 57.037 58.000 -0.364 0.000 0.955 81 F CB 1.349 39.529 39.000 -1.366 0.000 1.136 81 F HN 0.416 nan 8.300 nan 0.000 0.452 82 W N 1.911 123.364 121.300 0.255 0.000 3.083 82 W HA 0.617 5.278 4.660 0.001 0.000 0.333 82 W C -1.723 175.017 176.519 0.369 0.000 1.217 82 W CA -2.201 55.367 57.345 0.371 0.000 1.170 82 W CB 1.059 30.727 29.460 0.348 0.000 1.437 82 W HN 0.714 nan 8.180 nan 0.000 0.557 83 c N 1.801 120.714 118.600 0.521 0.000 2.478 83 c HA 0.666 5.237 4.570 0.001 0.000 0.334 83 c C -0.375 173.761 174.090 0.077 0.000 1.106 83 c CA -0.071 56.374 56.329 0.193 0.000 1.363 83 c CB 0.421 42.900 42.510 -0.051 0.000 1.941 83 c HN 0.523 nan 8.230 nan 0.000 0.436 84 S N 6.196 121.929 115.700 0.054 0.000 2.400 84 S HA 0.366 4.837 4.470 0.001 0.000 0.295 84 S C 0.303 174.816 174.600 -0.145 0.000 1.113 84 S CA -0.284 57.887 58.200 -0.050 0.000 1.064 84 S CB 0.185 63.374 63.200 -0.018 0.000 0.990 84 S HN 0.770 nan 8.310 nan 0.000 0.502 85 L N 5.389 126.461 121.223 -0.251 0.000 2.499 85 L HA 0.148 4.489 4.340 0.001 0.000 0.281 85 L C -1.586 175.154 176.870 -0.216 0.000 1.234 85 L CA -1.287 53.331 54.840 -0.370 0.000 0.839 85 L CB -0.012 41.758 42.059 -0.480 0.000 1.104 85 L HN 0.350 nan 8.230 nan 0.000 0.500 86 P HA 0.065 nan 4.420 nan 0.000 0.276 86 P C 0.413 177.664 177.300 -0.081 0.000 1.235 86 P CA -0.290 62.768 63.100 -0.071 0.000 0.772 86 P CB 1.105 32.806 31.700 0.002 0.000 0.871 87 T N 3.357 117.871 114.554 -0.067 0.000 2.653 87 T HA -0.295 4.056 4.350 0.001 0.000 0.267 87 T C 1.817 176.485 174.700 -0.053 0.000 1.037 87 T CA 2.618 64.680 62.100 -0.064 0.000 1.159 87 T CB -0.890 67.951 68.868 -0.046 0.000 0.859 87 T HN 0.605 nan 8.240 nan 0.000 0.449 88 A N 1.162 123.963 122.820 -0.032 0.000 2.245 88 A HA -0.134 4.187 4.320 0.001 0.000 0.217 88 A C 1.413 178.985 177.584 -0.021 0.000 1.171 88 A CA 1.499 53.525 52.037 -0.019 0.000 0.688 88 A CB -0.249 18.750 19.000 -0.001 0.000 0.781 88 A HN 0.492 nan 8.150 nan 0.000 0.479 89 D N -1.449 118.925 120.400 -0.043 0.000 2.599 89 D HA 0.063 4.704 4.640 0.001 0.000 0.249 89 D C 0.828 177.061 176.300 -0.110 0.000 1.313 89 D CA 0.804 54.773 54.000 -0.051 0.000 0.815 89 D CB 0.047 40.846 40.800 -0.001 0.000 1.077 89 D HN 0.490 nan 8.370 nan 0.000 0.492 90 T N -1.877 112.613 114.554 -0.108 0.000 3.278 90 T HA 0.117 4.468 4.350 0.001 0.000 0.251 90 T C 0.760 175.390 174.700 -0.117 0.000 1.039 90 T CA -0.364 61.662 62.100 -0.124 0.000 0.935 90 T CB -0.267 68.532 68.868 -0.115 0.000 1.034 90 T HN -0.277 nan 8.240 nan 0.000 0.575 91 S N 2.924 118.562 115.700 -0.103 0.000 2.629 91 S HA 0.181 4.652 4.470 0.001 0.000 0.302 91 S C 0.558 175.062 174.600 -0.161 0.000 1.244 91 S CA -0.317 57.822 58.200 -0.103 0.000 1.098 91 S CB 0.043 63.201 63.200 -0.070 0.000 0.858 91 S HN 0.628 nan 8.310 nan 0.000 0.502 92 S N 2.756 118.308 115.700 -0.247 0.000 2.601 92 S HA 0.527 4.997 4.470 0.001 0.000 0.271 92 S C 0.352 174.686 174.600 -0.445 0.000 1.305 92 S CA -0.607 57.300 58.200 -0.488 0.000 1.022 92 S CB 0.042 62.773 63.200 -0.782 0.000 0.940 92 S HN 0.685 nan 8.310 nan 0.000 0.525 93 F N -1.450 118.447 119.950 -0.088 0.000 2.656 93 F HA -0.172 4.356 4.527 0.001 0.000 0.381 93 F C -0.008 175.723 175.800 -0.115 0.000 0.603 93 F CA -0.049 57.907 58.000 -0.072 0.000 1.335 93 F CB -2.408 36.536 39.000 -0.093 0.000 1.836 93 F HN 0.302 nan 8.300 nan 0.000 0.290 94 V N -0.241 119.628 119.914 -0.075 0.000 2.495 94 V HA 0.525 4.646 4.120 0.001 0.000 0.298 94 V C -2.095 173.779 176.094 -0.368 0.000 1.031 94 V CA -2.154 60.049 62.300 -0.162 0.000 0.871 94 V CB 1.867 33.627 31.823 -0.105 0.000 0.988 94 V HN -0.273 nan 8.190 nan 0.000 0.432 95 P HA 0.175 nan 4.420 nan 0.000 0.262 95 P C -0.847 176.296 177.300 -0.261 0.000 1.199 95 P CA 0.001 62.824 63.100 -0.461 0.000 0.763 95 P CB 0.435 31.988 31.700 -0.246 0.000 0.790 96 L N 3.616 124.714 121.223 -0.208 0.000 2.305 96 L HA 0.437 4.778 4.340 0.001 0.000 0.284 96 L C -0.185 176.644 176.870 -0.069 0.000 1.013 96 L CA -0.461 54.309 54.840 -0.117 0.000 0.819 96 L CB 1.271 43.280 42.059 -0.083 0.000 1.227 96 L HN 0.231 nan 8.230 nan 0.000 0.417 97 E N 4.699 124.837 120.200 -0.103 0.000 2.151 97 E HA 0.531 4.881 4.350 0.001 0.000 0.275 97 E C -1.538 175.071 176.600 0.015 0.000 0.936 97 E CA -0.572 55.774 56.400 -0.090 0.000 0.777 97 E CB 1.057 30.692 29.700 -0.108 0.000 1.108 97 E HN 0.679 nan 8.360 nan 0.000 0.401 98 L N 4.671 125.908 121.223 0.024 0.000 2.313 98 L HA 0.559 4.899 4.340 0.001 0.000 0.283 98 L C 0.023 176.981 176.870 0.147 0.000 1.013 98 L CA -0.664 54.314 54.840 0.231 0.000 0.816 98 L CB 1.528 43.723 42.059 0.226 0.000 1.236 98 L HN 0.409 nan 8.230 nan 0.000 0.419 99 R N 2.933 123.646 120.500 0.355 0.000 2.451 99 R HA 0.654 4.994 4.340 0.001 0.000 0.307 99 R C -1.494 174.841 176.300 0.058 0.000 0.965 99 R CA -0.476 55.754 56.100 0.217 0.000 0.865 99 R CB 1.945 32.414 30.300 0.281 0.000 1.174 99 R HN 0.437 nan 8.270 nan 0.000 0.455 100 V N 2.626 122.453 119.914 -0.145 0.000 2.732 100 V HA 0.656 4.776 4.120 0.001 0.000 0.310 100 V C -0.026 175.988 176.094 -0.133 0.000 1.053 100 V CA -0.464 61.675 62.300 -0.269 0.000 0.957 100 V CB 2.113 33.592 31.823 -0.574 0.000 1.018 100 V HN 0.848 nan 8.190 nan 0.000 0.452 101 T N 1.402 115.931 114.554 -0.041 0.000 2.886 101 T HA 0.649 4.999 4.350 0.001 0.000 0.330 101 T C -0.750 174.018 174.700 0.115 0.000 1.488 101 T CA -0.255 61.849 62.100 0.007 0.000 1.054 101 T CB 1.772 70.631 68.868 -0.015 0.000 1.348 101 T HN 1.038 nan 8.240 nan 0.000 0.489 102 A N 1.171 124.004 122.820 0.022 0.000 2.312 102 A HA 0.882 5.203 4.320 0.001 0.000 0.328 102 A C 1.441 178.950 177.584 -0.126 0.000 1.158 102 A CA 0.009 51.958 52.037 -0.146 0.000 0.821 102 A CB 0.475 19.303 19.000 -0.287 0.000 1.170 102 A HN 1.357 nan 8.150 nan 0.000 0.490 103 A N 1.922 124.651 122.820 -0.152 0.000 1.883 103 A HA -0.347 3.974 4.320 0.001 0.000 0.269 103 A C 2.609 180.147 177.584 -0.077 0.000 2.559 103 A CA 4.274 56.251 52.037 -0.100 0.000 0.908 103 A CB -2.043 16.893 19.000 -0.107 0.000 0.807 103 A HN 2.218 nan 8.150 nan 0.000 0.505 104 S N -1.189 114.462 115.700 -0.082 0.000 2.521 104 S HA 0.121 4.592 4.470 0.001 0.000 0.246 104 S C 1.486 176.050 174.600 -0.060 0.000 1.059 104 S CA 2.012 60.173 58.200 -0.065 0.000 1.302 104 S CB -1.180 61.981 63.200 -0.065 0.000 1.216 104 S HN 2.395 nan 8.310 nan 0.000 0.421 105 G N -0.004 108.758 108.800 -0.063 0.000 4.300 105 G HA2 0.495 4.456 3.960 0.001 0.000 0.230 105 G HA3 0.495 4.456 3.960 0.001 0.000 0.230 105 G C -0.475 174.387 174.900 -0.064 0.000 3.208 105 G CA -0.121 44.942 45.100 -0.061 0.000 0.792 105 G HN 0.966 nan 8.290 nan 0.000 0.307 106 A N 0.865 123.645 122.820 -0.067 0.000 2.292 106 A HA 0.887 5.208 4.320 0.001 0.000 0.319 106 A C -2.794 174.742 177.584 -0.079 0.000 1.206 106 A CA -1.605 50.390 52.037 -0.070 0.000 0.835 106 A CB 1.255 20.214 19.000 -0.069 0.000 1.164 106 A HN 0.061 nan 8.150 nan 0.000 0.505 107 P HA 0.355 nan 4.420 nan 0.000 0.288 107 P C 0.457 177.660 177.300 -0.161 0.000 1.363 107 P CA -0.379 62.659 63.100 -0.103 0.000 0.837 107 P CB 1.073 32.727 31.700 -0.077 0.000 0.981 108 R N 2.129 122.459 120.500 -0.284 0.000 2.055 108 R HA 0.044 4.384 4.340 0.001 0.000 0.226 108 R C -0.026 175.911 176.300 -0.606 0.000 1.135 108 R CA 1.426 57.185 56.100 -0.569 0.000 0.959 108 R CB -0.010 29.713 30.300 -0.962 0.000 0.854 108 R HN 0.430 nan 8.270 nan 0.000 0.431 109 Y N -1.259 118.903 120.300 -0.229 0.000 2.524 109 Y HA 0.444 4.995 4.550 0.001 0.000 0.347 109 Y C -0.314 175.536 175.900 -0.083 0.000 1.005 109 Y CA -1.198 56.783 58.100 -0.199 0.000 1.025 109 Y CB 1.506 39.746 38.460 -0.367 0.000 1.275 109 Y HN -0.006 nan 8.280 nan 0.000 0.460 110 H N 3.175 122.286 119.070 0.068 0.000 2.947 110 H HA 0.664 5.221 4.556 0.001 0.000 0.354 110 H C -1.615 173.757 175.328 0.072 0.000 1.085 110 H CA -0.721 55.366 56.048 0.065 0.000 1.253 110 H CB 2.184 31.981 29.762 0.058 0.000 1.757 110 H HN 0.938 nan 8.280 nan 0.000 0.523 111 R N 4.170 124.512 120.500 -0.262 0.000 2.634 111 R HA 0.388 4.729 4.340 0.001 0.000 0.263 111 R C -2.146 174.085 176.300 -0.116 0.000 1.060 111 R CA -0.621 55.428 56.100 -0.086 0.000 0.898 111 R CB 1.926 32.218 30.300 -0.014 0.000 1.253 111 R HN 0.283 nan 8.270 nan 0.000 0.461 112 V N 5.898 125.806 119.914 -0.010 0.000 2.495 112 V HA 0.575 4.695 4.120 0.001 0.000 0.298 112 V C 0.293 176.441 176.094 0.091 0.000 1.031 112 V CA -0.405 61.908 62.300 0.022 0.000 0.871 112 V CB 1.472 33.327 31.823 0.054 0.000 0.988 112 V HN 0.698 nan 8.190 nan 0.000 0.432 113 I N 1.415 122.051 120.570 0.109 0.000 3.567 113 I HA 0.771 4.942 4.170 0.001 0.000 0.302 113 I C -1.423 174.889 176.117 0.325 0.000 1.158 113 I CA -1.040 60.393 61.300 0.221 0.000 1.027 113 I CB 2.643 40.721 38.000 0.130 0.000 1.363 113 I HN 0.514 nan 8.210 nan 0.000 0.480 114 H N 0.645 119.692 119.070 -0.037 0.000 3.018 114 H HA 0.443 5.000 4.556 0.001 0.000 0.334 114 H C -0.098 175.175 175.328 -0.092 0.000 0.983 114 H CA -0.700 55.304 56.048 -0.073 0.000 1.363 114 H CB 1.595 31.310 29.762 -0.079 0.000 1.668 114 H HN 0.527 nan 8.280 nan 0.000 0.513 115 I N 1.161 121.715 120.570 -0.027 0.000 2.953 115 I HA -0.224 3.946 4.170 0.001 0.000 0.271 115 I C 1.939 178.016 176.117 -0.068 0.000 1.286 115 I CA 1.006 62.275 61.300 -0.052 0.000 1.449 115 I CB -0.439 37.498 38.000 -0.105 0.000 1.086 115 I HN 0.646 nan 8.210 nan 0.000 0.483 116 N N 0.584 119.211 118.700 -0.122 0.000 2.236 116 N HA -0.028 4.712 4.740 0.001 0.000 0.196 116 N C 0.969 176.424 175.510 -0.091 0.000 1.114 116 N CA 0.301 53.235 53.050 -0.193 0.000 0.859 116 N CB 0.201 38.299 38.487 -0.649 0.000 0.982 116 N HN 0.469 nan 8.380 nan 0.000 0.493 117 E N 0.575 120.742 120.200 -0.056 0.000 2.603 117 E HA 0.089 4.439 4.350 0.001 0.000 0.211 117 E C -0.019 176.512 176.600 -0.113 0.000 0.995 117 E CA -0.070 56.276 56.400 -0.090 0.000 0.990 117 E CB 1.108 30.720 29.700 -0.146 0.000 1.036 117 E HN 0.308 nan 8.360 nan 0.000 0.475 118 V N -1.566 118.329 119.914 -0.032 0.000 2.656 118 V HA 0.326 4.447 4.120 0.001 0.000 0.312 118 V C -0.320 175.889 176.094 0.192 0.000 1.181 118 V CA -0.742 61.566 62.300 0.014 0.000 1.250 118 V CB 0.395 32.350 31.823 0.221 0.000 1.468 118 V HN -0.175 nan 8.190 nan 0.000 0.651 119 V N 2.597 122.561 119.914 0.082 0.000 2.368 119 V HA 0.468 4.589 4.120 0.001 0.000 0.266 119 V C 0.005 176.236 176.094 0.228 0.000 1.045 119 V CA -0.231 62.164 62.300 0.159 0.000 0.899 119 V CB 1.287 33.163 31.823 0.089 0.000 1.006 119 V HN 0.575 nan 8.190 nan 0.000 0.470 120 L N 7.256 128.694 121.223 0.358 0.000 2.321 120 L HA 0.497 4.838 4.340 0.001 0.000 0.272 120 L C -0.226 176.743 176.870 0.164 0.000 1.050 120 L CA 0.179 55.196 54.840 0.296 0.000 0.893 120 L CB 0.550 42.743 42.059 0.225 0.000 1.272 120 L HN 0.516 nan 8.230 nan 0.000 0.435 121 L N 3.151 124.423 121.223 0.081 0.000 2.397 121 L HA 0.220 4.560 4.340 0.001 0.000 0.271 121 L C 0.489 177.366 176.870 0.012 0.000 1.148 121 L CA -0.545 54.315 54.840 0.032 0.000 0.825 121 L CB 0.281 42.328 42.059 -0.020 0.000 1.117 121 L HN 0.502 nan 8.230 nan 0.000 0.456 122 D N 1.233 121.645 120.400 0.019 0.000 2.370 122 D HA 0.199 4.839 4.640 0.001 0.000 0.235 122 D C 0.178 176.470 176.300 -0.012 0.000 1.228 122 D CA 0.406 54.412 54.000 0.010 0.000 0.884 122 D CB 0.611 41.423 40.800 0.021 0.000 1.201 122 D HN 0.642 nan 8.370 nan 0.000 0.456 123 A N 1.712 124.523 122.820 -0.016 0.000 2.351 123 A HA 0.449 4.769 4.320 0.001 0.000 0.257 123 A C -2.100 175.484 177.584 -0.001 0.000 1.087 123 A CA -1.031 50.986 52.037 -0.033 0.000 0.798 123 A CB -0.010 18.977 19.000 -0.022 0.000 1.033 123 A HN 0.375 nan 8.150 nan 0.000 0.488 124 P HA 0.252 nan 4.420 nan 0.000 0.271 124 P C -0.522 176.827 177.300 0.081 0.000 1.238 124 P CA 0.049 63.186 63.100 0.062 0.000 0.794 124 P CB 0.539 32.236 31.700 -0.005 0.000 0.959 125 V N -0.172 119.826 119.914 0.140 0.000 3.114 125 V HA 0.681 4.801 4.120 0.001 0.000 0.308 125 V C 0.416 176.611 176.094 0.168 0.000 1.168 125 V CA 0.330 62.705 62.300 0.125 0.000 1.015 125 V CB 1.431 33.313 31.823 0.098 0.000 1.050 125 V HN 0.783 nan 8.190 nan 0.000 0.433 126 G N 3.254 112.136 108.800 0.136 0.000 2.136 126 G HA2 -0.167 3.794 3.960 0.001 0.000 0.242 126 G HA3 -0.167 3.794 3.960 0.001 0.000 0.242 126 G C -0.396 174.608 174.900 0.174 0.000 0.989 126 G CA 0.423 45.605 45.100 0.138 0.000 0.682 126 G HN 1.430 nan 8.290 nan 0.000 0.522 127 L N 1.104 122.441 121.223 0.190 0.000 2.416 127 L HA 0.704 5.045 4.340 0.001 0.000 0.272 127 L C 0.423 177.380 176.870 0.145 0.000 1.161 127 L CA -0.081 54.887 54.840 0.213 0.000 0.845 127 L CB 1.604 43.771 42.059 0.181 0.000 1.119 127 L HN 1.092 nan 8.230 nan 0.000 0.464 128 V N 2.456 122.447 119.914 0.128 0.000 2.950 128 V HA 0.910 5.030 4.120 0.001 0.000 0.295 128 V C -0.354 175.770 176.094 0.049 0.000 1.297 128 V CA -0.348 62.005 62.300 0.087 0.000 0.962 128 V CB 0.606 32.468 31.823 0.064 0.000 1.081 128 V HN 1.156 nan 8.190 nan 0.000 0.432 129 A N 3.939 126.784 122.820 0.042 0.000 2.239 129 A HA 1.039 5.360 4.320 0.001 0.000 0.303 129 A C 0.171 177.758 177.584 0.004 0.000 1.114 129 A CA -0.586 51.433 52.037 -0.030 0.000 0.871 129 A CB 1.397 20.387 19.000 -0.016 0.000 1.201 129 A HN 1.522 nan 8.150 nan 0.000 0.506 130 R N -0.556 119.938 120.500 -0.009 0.000 5.297 130 R HA 0.172 4.513 4.340 0.001 0.000 0.244 130 R C -1.777 174.526 176.300 0.005 0.000 0.965 130 R CA -0.558 55.547 56.100 0.009 0.000 1.454 130 R CB 0.065 30.366 30.300 0.002 0.000 1.201 130 R HN 0.726 nan 8.270 nan 0.000 0.681 131 L N 3.278 124.513 121.223 0.021 0.000 2.593 131 L HA 0.089 4.430 4.340 0.001 0.000 0.287 131 L C 0.797 177.668 176.870 0.001 0.000 1.243 131 L CA 0.461 55.312 54.840 0.018 0.000 0.890 131 L CB 0.401 42.469 42.059 0.015 0.000 1.134 131 L HN 0.732 nan 8.230 nan 0.000 0.502 132 A N 2.246 125.065 122.820 -0.001 0.000 2.410 132 A HA 0.063 4.383 4.320 0.001 0.000 0.292 132 A C 0.840 178.397 177.584 -0.046 0.000 1.232 132 A CA -0.370 51.661 52.037 -0.011 0.000 0.893 132 A CB 0.033 19.042 19.000 0.015 0.000 1.131 132 A HN 0.862 nan 8.150 nan 0.000 0.530 133 D N 2.359 122.742 120.400 -0.029 0.000 2.403 133 D HA -0.121 4.519 4.640 0.001 0.000 0.227 133 D C 1.105 177.379 176.300 -0.043 0.000 0.995 133 D CA 1.591 55.572 54.000 -0.032 0.000 0.928 133 D CB 0.399 41.187 40.800 -0.020 0.000 0.887 133 D HN 0.657 nan 8.370 nan 0.000 0.529 134 E N -0.399 119.768 120.200 -0.054 0.000 2.538 134 E HA 0.164 4.514 4.350 0.001 0.000 0.207 134 E C -0.151 176.376 176.600 -0.122 0.000 1.002 134 E CA -0.159 56.208 56.400 -0.055 0.000 0.952 134 E CB 0.131 29.822 29.700 -0.014 0.000 1.031 134 E HN 0.209 nan 8.360 nan 0.000 0.476 135 S N -1.513 114.043 115.700 -0.239 0.000 2.735 135 S HA 0.270 4.740 4.470 0.001 0.000 0.276 135 S C 0.171 174.417 174.600 -0.590 0.000 0.957 135 S CA -0.644 57.284 58.200 -0.454 0.000 0.933 135 S CB -0.154 62.652 63.200 -0.656 0.000 1.182 135 S HN 0.144 nan 8.310 nan 0.000 0.459 136 G N 1.450 109.981 108.800 -0.448 0.000 2.909 136 G HA2 0.446 4.406 3.960 0.001 0.000 0.269 136 G HA3 0.446 4.406 3.960 0.001 0.000 0.269 136 G C 0.083 174.950 174.900 -0.055 0.000 0.726 136 G CA 0.177 45.162 45.100 -0.191 0.000 2.082 136 G HN 0.644 nan 8.290 nan 0.000 0.588 137 H N -0.699 118.389 119.070 0.030 0.000 3.436 137 H HA 0.673 5.229 4.556 0.001 0.000 0.312 137 H C -0.629 174.708 175.328 0.015 0.000 1.675 137 H CA -1.243 54.818 56.048 0.021 0.000 1.361 137 H CB 1.524 31.285 29.762 -0.002 0.000 1.731 137 H HN 0.020 nan 8.280 nan 0.000 0.732 138 V N 1.166 121.161 119.914 0.134 0.000 2.610 138 V HA 0.211 4.331 4.120 0.001 0.000 0.298 138 V C -0.339 175.714 176.094 -0.068 0.000 1.067 138 V CA -0.848 61.451 62.300 -0.001 0.000 0.894 138 V CB 1.721 33.488 31.823 -0.093 0.000 1.015 138 V HN 0.397 nan 8.190 nan 0.000 0.432 139 V N 6.037 125.916 119.914 -0.058 0.000 2.432 139 V HA 0.439 4.560 4.120 0.001 0.000 0.275 139 V C -0.054 175.977 176.094 -0.105 0.000 1.043 139 V CA -0.294 61.963 62.300 -0.072 0.000 0.925 139 V CB 1.419 33.213 31.823 -0.049 0.000 0.985 139 V HN 0.675 nan 8.190 nan 0.000 0.466 140 L N 6.590 127.754 121.223 -0.098 0.000 2.324 140 L HA 0.565 4.906 4.340 0.001 0.000 0.274 140 L C 0.068 176.917 176.870 -0.036 0.000 1.012 140 L CA -0.580 54.242 54.840 -0.029 0.000 0.859 140 L CB 1.090 43.175 42.059 0.043 0.000 1.224 140 L HN 0.575 nan 8.230 nan 0.000 0.429 141 R N 2.490 122.960 120.500 -0.049 0.000 2.596 141 R HA 0.655 4.996 4.340 0.001 0.000 0.267 141 R C -0.884 175.451 176.300 0.059 0.000 1.026 141 R CA -0.475 55.516 56.100 -0.181 0.000 1.087 141 R CB 1.980 32.202 30.300 -0.130 0.000 1.132 141 R HN 0.653 nan 8.270 nan 0.000 0.531 142 W N -0.658 120.610 121.300 -0.053 0.000 2.986 142 W HA 0.473 5.134 4.660 0.001 0.000 0.345 142 W C -2.288 174.220 176.519 -0.018 0.000 1.191 142 W CA -0.954 56.380 57.345 -0.019 0.000 1.170 142 W CB 0.355 29.817 29.460 0.004 0.000 1.438 142 W HN 0.307 nan 8.180 nan 0.000 0.567 143 L N 3.569 125.046 121.223 0.423 0.000 2.333 143 L HA 0.546 4.887 4.340 0.001 0.000 0.280 143 L C -1.564 175.548 176.870 0.405 0.000 1.004 143 L CA -2.128 52.886 54.840 0.289 0.000 0.820 143 L CB 1.756 43.913 42.059 0.163 0.000 1.247 143 L HN 0.150 nan 8.230 nan 0.000 0.416 144 P HA 0.117 nan 4.420 nan 0.000 0.278 144 P C -2.681 174.760 177.300 0.235 0.000 1.270 144 P CA -1.026 62.324 63.100 0.417 0.000 0.800 144 P CB -0.565 31.352 31.700 0.361 0.000 1.142 145 P HA 0.205 nan 4.420 nan 0.000 0.272 145 P C -1.980 175.367 177.300 0.078 0.000 1.223 145 P CA -0.952 62.204 63.100 0.093 0.000 0.784 145 P CB -0.950 30.781 31.700 0.051 0.000 0.923 146 P HA 0.007 nan 4.420 nan 0.000 0.274 146 P C -0.000 177.320 177.300 0.035 0.000 1.256 146 P CA 0.095 63.223 63.100 0.047 0.000 0.795 146 P CB 0.318 32.041 31.700 0.039 0.000 1.038 147 E N -2.374 117.842 120.200 0.028 0.000 2.609 147 E HA -0.203 4.148 4.350 0.001 0.000 0.253 147 E C -0.455 176.155 176.600 0.017 0.000 1.237 147 E CA 1.111 57.522 56.400 0.019 0.000 0.720 147 E CB -3.022 26.685 29.700 0.012 0.000 1.300 147 E HN 0.426 nan 8.360 nan 0.000 0.420 148 T N 2.453 117.022 114.554 0.024 0.000 2.758 148 T HA 0.417 4.767 4.350 0.001 0.000 0.285 148 T C -1.489 173.220 174.700 0.015 0.000 0.981 148 T CA -1.125 60.984 62.100 0.016 0.000 0.965 148 T CB 2.350 71.231 68.868 0.020 0.000 0.927 148 T HN 0.047 nan 8.240 nan 0.000 0.448 149 P HA 0.195 nan 4.420 nan 0.000 0.302 149 P C 0.449 177.738 177.300 -0.018 0.000 1.301 149 P CA -0.525 62.577 63.100 0.005 0.000 0.745 149 P CB 0.363 32.067 31.700 0.008 0.000 1.331 150 M N -1.494 118.100 119.600 -0.009 0.000 2.237 150 M HA -0.152 4.329 4.480 0.001 0.000 0.198 150 M C 0.997 177.302 176.300 0.008 0.000 0.321 150 M CA 1.359 56.645 55.300 -0.023 0.000 0.398 150 M CB -3.183 29.262 32.600 -0.258 0.000 1.251 150 M HN 0.489 nan 8.290 nan 0.000 0.921 151 T N -3.292 111.288 114.554 0.044 0.000 3.025 151 T HA -0.068 4.283 4.350 0.001 0.000 0.270 151 T C 1.616 176.374 174.700 0.097 0.000 1.126 151 T CA 1.415 63.566 62.100 0.084 0.000 1.105 151 T CB -0.335 68.588 68.868 0.091 0.000 0.884 151 T HN 0.686 nan 8.240 nan 0.000 0.522 152 S N 0.324 116.066 115.700 0.070 0.000 2.558 152 S HA 0.026 4.497 4.470 0.001 0.000 0.217 152 S C 1.262 175.813 174.600 -0.083 0.000 0.975 152 S CA -0.162 58.044 58.200 0.010 0.000 0.912 152 S CB -0.463 62.737 63.200 -0.001 0.000 0.776 152 S HN 0.634 nan 8.310 nan 0.000 0.526 153 H N 0.534 119.584 119.070 -0.033 0.000 2.528 153 H HA 0.464 5.020 4.556 0.001 0.000 0.282 153 H C -0.391 174.890 175.328 -0.079 0.000 1.097 153 H CA -0.201 55.800 56.048 -0.077 0.000 1.121 153 H CB 0.384 30.002 29.762 -0.241 0.000 1.590 153 H HN 0.426 nan 8.280 nan 0.000 0.553 154 I N 3.115 123.737 120.570 0.087 0.000 2.354 154 I HA 0.236 4.407 4.170 0.001 0.000 0.292 154 I C 0.431 176.687 176.117 0.233 0.000 0.989 154 I CA -0.754 60.588 61.300 0.071 0.000 1.188 154 I CB 1.447 39.473 38.000 0.043 0.000 1.342 154 I HN 0.037 nan 8.210 nan 0.000 0.457 155 R N 4.808 125.376 120.500 0.114 0.000 2.598 155 R HA 0.633 4.974 4.340 0.001 0.000 0.279 155 R C -1.793 174.662 176.300 0.258 0.000 0.984 155 R CA -0.688 55.594 56.100 0.304 0.000 0.999 155 R CB 1.173 31.589 30.300 0.193 0.000 1.114 155 R HN 0.332 nan 8.270 nan 0.000 0.493 156 Y N -0.370 120.058 120.300 0.214 0.000 2.462 156 Y HA 0.358 4.909 4.550 0.001 0.000 0.346 156 Y C -0.238 175.712 175.900 0.083 0.000 0.976 156 Y CA -1.304 56.874 58.100 0.130 0.000 1.044 156 Y CB 2.122 40.615 38.460 0.056 0.000 1.230 156 Y HN 0.666 nan 8.280 nan 0.000 0.455 157 E N 2.069 122.290 120.200 0.035 0.000 2.158 157 E HA 0.635 4.986 4.350 0.001 0.000 0.271 157 E C -1.480 175.136 176.600 0.026 0.000 0.911 157 E CA -0.603 55.769 56.400 -0.047 0.000 0.767 157 E CB 1.460 30.879 29.700 -0.467 0.000 1.120 157 E HN 0.483 nan 8.360 nan 0.000 0.405 158 V N 3.208 123.179 119.914 0.095 0.000 2.713 158 V HA 0.271 4.391 4.120 0.001 0.000 0.307 158 V C -0.230 175.920 176.094 0.093 0.000 1.052 158 V CA -0.637 61.729 62.300 0.109 0.000 0.967 158 V CB 1.832 33.694 31.823 0.066 0.000 1.019 158 V HN 0.715 nan 8.190 nan 0.000 0.459 159 D N 1.854 122.236 120.400 -0.030 0.000 2.362 159 D HA 0.550 5.190 4.640 0.001 0.000 0.247 159 D C -1.242 174.975 176.300 -0.139 0.000 1.050 159 D CA -0.265 53.581 54.000 -0.255 0.000 0.839 159 D CB 2.130 42.420 40.800 -0.851 0.000 1.283 159 D HN 0.235 nan 8.370 nan 0.000 0.477 160 V N 3.172 122.999 119.914 -0.145 0.000 2.376 160 V HA 0.481 4.602 4.120 0.001 0.000 0.287 160 V C -0.472 175.502 176.094 -0.200 0.000 1.015 160 V CA -0.511 61.692 62.300 -0.162 0.000 0.834 160 V CB 1.334 33.074 31.823 -0.139 0.000 1.001 160 V HN 0.623 nan 8.190 nan 0.000 0.428 161 S N 3.073 118.635 115.700 -0.229 0.000 2.513 161 S HA 0.714 5.184 4.470 0.001 0.000 0.299 161 S C 0.558 175.160 174.600 0.003 0.000 1.087 161 S CA -0.023 58.102 58.200 -0.126 0.000 1.012 161 S CB 1.947 65.037 63.200 -0.184 0.000 1.044 161 S HN 0.895 nan 8.310 nan 0.000 0.485 162 A N 1.625 124.478 122.820 0.053 0.000 2.564 162 A HA 0.713 5.034 4.320 0.001 0.000 0.279 162 A C 0.621 178.153 177.584 -0.085 0.000 1.232 162 A CA 0.046 52.075 52.037 -0.015 0.000 0.950 162 A CB -0.331 18.661 19.000 -0.014 0.000 1.138 162 A HN 1.305 nan 8.150 nan 0.000 0.526 163 G N -0.907 107.845 108.800 -0.080 0.000 2.277 163 G HA2 0.138 4.098 3.960 0.001 0.000 0.272 163 G HA3 0.138 4.098 3.960 0.001 0.000 0.272 163 G C -0.045 174.809 174.900 -0.076 0.000 1.692 163 G CA 0.047 45.099 45.100 -0.081 0.000 0.926 163 G HN 0.145 nan 8.290 nan 0.000 0.720 164 Q N 0.350 120.104 119.800 -0.076 0.000 2.364 164 Q HA 0.053 4.394 4.340 0.001 0.000 0.207 164 Q C 1.766 177.731 176.000 -0.058 0.000 0.970 164 Q CA 2.167 57.926 55.803 -0.073 0.000 0.888 164 Q CB -0.072 28.625 28.738 -0.067 0.000 0.951 164 Q HN 0.951 nan 8.270 nan 0.000 0.469 165 G N -1.228 107.540 108.800 -0.053 0.000 3.274 165 G HA2 0.295 4.255 3.960 0.001 0.000 0.250 165 G HA3 0.295 4.255 3.960 0.001 0.000 0.250 165 G C 0.902 175.778 174.900 -0.041 0.000 1.024 165 G CA 0.368 45.442 45.100 -0.043 0.000 0.840 165 G HN 0.292 nan 8.290 nan 0.000 0.522 166 A N 0.245 123.037 122.820 -0.047 0.000 2.168 166 A HA 0.406 4.726 4.320 0.001 0.000 0.215 166 A C 2.308 179.873 177.584 -0.032 0.000 1.152 166 A CA 1.467 53.479 52.037 -0.043 0.000 0.716 166 A CB -0.548 18.422 19.000 -0.050 0.000 0.794 166 A HN 1.452 nan 8.150 nan 0.000 0.465 167 G N -1.150 107.631 108.800 -0.033 0.000 2.200 167 G HA2 -0.254 3.707 3.960 0.001 0.000 0.267 167 G HA3 -0.254 3.707 3.960 0.001 0.000 0.267 167 G C 0.257 175.146 174.900 -0.020 0.000 0.993 167 G CA 0.742 45.827 45.100 -0.026 0.000 0.701 167 G HN 0.917 nan 8.290 nan 0.000 0.524 168 S N -0.570 115.120 115.700 -0.016 0.000 2.756 168 S HA 0.692 5.163 4.470 0.001 0.000 0.303 168 S C 0.104 174.705 174.600 0.002 0.000 1.135 168 S CA -0.114 58.086 58.200 -0.001 0.000 1.066 168 S CB 2.388 65.596 63.200 0.014 0.000 1.008 168 S HN 1.439 nan 8.310 nan 0.000 0.482 169 V N 0.684 120.589 119.914 -0.015 0.000 3.164 169 V HA 0.821 4.942 4.120 0.001 0.000 0.313 169 V C -1.149 174.924 176.094 -0.035 0.000 1.188 169 V CA -0.732 61.545 62.300 -0.038 0.000 1.058 169 V CB 2.102 33.878 31.823 -0.078 0.000 1.110 169 V HN 0.684 nan 8.190 nan 0.000 0.453 170 Q N 0.692 120.457 119.800 -0.059 0.000 2.403 170 Q HA 0.461 4.801 4.340 0.001 0.000 0.267 170 Q C -1.707 174.267 176.000 -0.044 0.000 0.991 170 Q CA -0.611 55.166 55.803 -0.043 0.000 0.906 170 Q CB 2.899 31.609 28.738 -0.047 0.000 1.422 170 Q HN 0.895 nan 8.270 nan 0.000 0.400 171 R N 0.464 120.955 120.500 -0.015 0.000 2.705 171 R HA 0.792 5.133 4.340 0.001 0.000 0.246 171 R C -0.770 175.547 176.300 0.029 0.000 1.142 171 R CA -0.804 55.300 56.100 0.006 0.000 1.114 171 R CB 1.608 31.923 30.300 0.026 0.000 1.256 171 R HN 0.449 nan 8.270 nan 0.000 0.536 172 V N 0.501 120.448 119.914 0.054 0.000 3.108 172 V HA 0.239 4.360 4.120 0.001 0.000 0.287 172 V C -1.733 174.423 176.094 0.104 0.000 1.436 172 V CA -0.689 61.654 62.300 0.071 0.000 1.001 172 V CB 2.470 34.333 31.823 0.065 0.000 1.141 172 V HN 0.765 nan 8.190 nan 0.000 0.443 173 E N 6.060 126.334 120.200 0.124 0.000 2.187 173 E HA 0.526 4.877 4.350 0.001 0.000 0.268 173 E C -1.200 175.509 176.600 0.182 0.000 0.896 173 E CA -0.771 55.732 56.400 0.171 0.000 0.766 173 E CB 2.581 32.386 29.700 0.175 0.000 1.142 173 E HN 0.504 nan 8.360 nan 0.000 0.408 174 I N 2.298 123.018 120.570 0.249 0.000 2.488 174 I HA 0.190 4.361 4.170 0.001 0.000 0.299 174 I C 0.519 176.775 176.117 0.231 0.000 0.984 174 I CA -1.225 60.229 61.300 0.257 0.000 1.250 174 I CB 0.531 38.765 38.000 0.389 0.000 1.389 174 I HN 0.498 nan 8.210 nan 0.000 0.488 175 L N 2.496 123.808 121.223 0.149 0.000 2.453 175 L HA 0.303 4.643 4.340 0.001 0.000 0.272 175 L C 0.291 177.238 176.870 0.128 0.000 1.182 175 L CA -0.159 54.746 54.840 0.108 0.000 0.858 175 L CB -0.426 41.663 42.059 0.050 0.000 1.120 175 L HN 0.510 nan 8.230 nan 0.000 0.474 176 E N 2.948 123.217 120.200 0.115 0.000 2.765 176 E HA 0.246 4.596 4.350 0.001 0.000 0.256 176 E C 1.156 177.795 176.600 0.064 0.000 0.935 176 E CA 0.696 57.163 56.400 0.111 0.000 0.954 176 E CB -0.147 29.565 29.700 0.020 0.000 0.908 176 E HN 1.020 nan 8.360 nan 0.000 0.500 177 G N 3.029 111.896 108.800 0.111 0.000 2.490 177 G HA2 -0.338 3.622 3.960 0.001 0.000 0.214 177 G HA3 -0.338 3.622 3.960 0.001 0.000 0.214 177 G C 0.464 175.330 174.900 -0.057 0.000 1.151 177 G CA 0.020 45.136 45.100 0.026 0.000 0.684 177 G HN 0.515 nan 8.290 nan 0.000 0.518 178 R N 2.315 122.772 120.500 -0.073 0.000 2.484 178 R HA 0.479 4.819 4.340 0.001 0.000 0.293 178 R C 0.961 177.037 176.300 -0.373 0.000 1.023 178 R CA 1.224 57.214 56.100 -0.183 0.000 1.037 178 R CB 0.309 30.540 30.300 -0.115 0.000 0.951 178 R HN 0.693 nan 8.270 nan 0.000 0.418 179 T N 1.826 115.993 114.554 -0.645 0.000 3.416 179 T HA 0.333 4.683 4.350 0.001 0.000 0.245 179 T C -0.535 172.977 174.700 -1.981 0.000 1.081 179 T CA -0.590 60.692 62.100 -1.363 0.000 1.190 179 T CB -0.467 67.815 68.868 -0.975 0.000 1.068 179 T HN 0.672 nan 8.240 nan 0.000 0.580 180 E N 0.546 119.879 120.200 -1.445 0.000 2.431 180 E HA 0.458 4.809 4.350 0.001 0.000 0.287 180 E C -1.719 174.628 176.600 -0.422 0.000 1.032 180 E CA -0.944 54.897 56.400 -0.931 0.000 0.839 180 E CB 1.473 30.837 29.700 -0.559 0.000 1.218 180 E HN 0.602 nan 8.360 nan 0.000 0.424 181 C N 1.292 120.476 119.300 -0.192 0.000 3.239 181 C HA 0.801 5.261 4.460 0.001 0.000 0.329 181 C C -1.612 173.349 174.990 -0.050 0.000 1.252 181 C CA -0.511 58.473 59.018 -0.056 0.000 1.323 181 C CB 0.774 28.556 27.740 0.070 0.000 1.663 181 C HN 0.440 nan 8.230 nan 0.000 0.487 182 V N 3.290 123.169 119.914 -0.058 0.000 2.444 182 V HA 0.438 4.559 4.120 0.001 0.000 0.294 182 V C -0.007 176.035 176.094 -0.086 0.000 1.022 182 V CA -0.388 61.874 62.300 -0.064 0.000 0.850 182 V CB 1.632 33.430 31.823 -0.042 0.000 0.992 182 V HN 0.833 nan 8.190 nan 0.000 0.426 183 L N 3.899 125.077 121.223 -0.076 0.000 2.356 183 L HA 0.289 4.630 4.340 0.001 0.000 0.282 183 L C 1.529 178.345 176.870 -0.090 0.000 1.132 183 L CA 0.235 55.031 54.840 -0.074 0.000 0.923 183 L CB 0.557 42.587 42.059 -0.049 0.000 1.278 183 L HN 0.805 nan 8.230 nan 0.000 0.436 184 S N 3.019 118.544 115.700 -0.292 0.000 2.355 184 S HA -0.061 4.410 4.470 0.001 0.000 0.210 184 S C 1.062 175.600 174.600 -0.105 0.000 1.035 184 S CA 0.577 58.351 58.200 -0.710 0.000 1.011 184 S CB 0.013 62.694 63.200 -0.865 0.000 1.000 184 S HN 0.732 nan 8.310 nan 0.000 0.423 185 N N 2.532 121.179 118.700 -0.087 0.000 2.396 185 N HA 0.161 4.902 4.740 0.001 0.000 0.287 185 N C -0.372 175.164 175.510 0.043 0.000 1.316 185 N CA 0.420 53.477 53.050 0.013 0.000 0.972 185 N CB 0.013 38.495 38.487 -0.007 0.000 1.341 185 N HN 0.414 nan 8.380 nan 0.000 0.487 186 L N 1.492 122.777 121.223 0.103 0.000 2.305 186 L HA 0.530 4.871 4.340 0.001 0.000 0.239 186 L C -0.204 176.771 176.870 0.174 0.000 1.146 186 L CA -0.874 54.045 54.840 0.131 0.000 1.038 186 L CB 1.583 43.738 42.059 0.160 0.000 1.591 186 L HN 0.244 nan 8.230 nan 0.000 0.438 187 R N -0.552 120.113 120.500 0.274 0.000 2.502 187 R HA 0.463 4.804 4.340 0.001 0.000 0.300 187 R C -0.349 176.055 176.300 0.174 0.000 0.984 187 R CA -0.516 55.706 56.100 0.203 0.000 0.882 187 R CB 1.849 32.260 30.300 0.185 0.000 1.180 187 R HN 0.725 nan 8.270 nan 0.000 0.444 188 G N 0.446 109.303 108.800 0.095 0.000 2.611 188 G HA2 0.045 4.006 3.960 0.001 0.000 0.273 188 G HA3 0.045 4.006 3.960 0.001 0.000 0.273 188 G C 0.193 175.094 174.900 0.002 0.000 1.305 188 G CA -0.313 44.822 45.100 0.058 0.000 1.010 188 G HN 0.769 nan 8.290 nan 0.000 0.509 189 R N -1.571 118.927 120.500 -0.002 0.000 3.679 189 R HA -0.173 4.168 4.340 0.001 0.000 0.268 189 R C -0.503 175.753 176.300 -0.072 0.000 1.129 189 R CA 1.258 57.342 56.100 -0.027 0.000 0.747 189 R CB -1.940 28.345 30.300 -0.024 0.000 1.116 189 R HN 0.494 nan 8.270 nan 0.000 0.488 190 T N 0.662 115.147 114.554 -0.114 0.000 2.841 190 T HA 0.411 4.762 4.350 0.001 0.000 0.283 190 T C -0.511 174.024 174.700 -0.275 0.000 1.000 190 T CA -0.865 61.080 62.100 -0.259 0.000 0.977 190 T CB 1.462 70.050 68.868 -0.468 0.000 0.979 190 T HN 0.360 nan 8.240 nan 0.000 0.446 191 R N 1.909 122.256 120.500 -0.256 0.000 2.210 191 R HA 0.543 4.884 4.340 0.001 0.000 0.338 191 R C -1.300 174.852 176.300 -0.247 0.000 1.062 191 R CA -0.333 55.668 56.100 -0.164 0.000 0.902 191 R CB -0.133 30.105 30.300 -0.104 0.000 1.050 191 R HN 0.442 nan 8.270 nan 0.000 0.461 192 Y N 1.325 121.535 120.300 -0.150 0.000 2.519 192 Y HA 0.592 5.143 4.550 0.001 0.000 0.324 192 Y C 0.306 175.824 175.900 -0.637 0.000 1.214 192 Y CA -0.814 57.055 58.100 -0.385 0.000 1.260 192 Y CB 2.532 40.747 38.460 -0.407 0.000 1.311 192 Y HN 0.643 nan 8.280 nan 0.000 0.505 193 T N 2.142 116.255 114.554 -0.735 0.000 2.916 193 T HA 0.687 5.037 4.350 0.001 0.000 0.305 193 T C -1.699 172.414 174.700 -0.979 0.000 1.119 193 T CA -0.650 61.025 62.100 -0.708 0.000 1.008 193 T CB 0.884 69.582 68.868 -0.283 0.000 1.129 193 T HN 0.283 nan 8.240 nan 0.000 0.480 194 F N 0.261 120.191 119.950 -0.032 0.000 2.643 194 F HA 0.919 5.446 4.527 0.001 0.000 0.314 194 F C -0.089 175.665 175.800 -0.076 0.000 1.096 194 F CA -1.273 56.681 58.000 -0.076 0.000 0.953 194 F CB 1.633 40.611 39.000 -0.037 0.000 1.345 194 F HN 0.782 nan 8.300 nan 0.000 0.468 195 A N 0.460 123.333 122.820 0.089 0.000 2.605 195 A HA 0.835 5.156 4.320 0.001 0.000 0.294 195 A C -2.060 175.637 177.584 0.188 0.000 1.062 195 A CA -0.777 51.309 52.037 0.083 0.000 0.682 195 A CB 1.405 20.405 19.000 -0.001 0.000 1.278 195 A HN 0.694 nan 8.150 nan 0.000 0.410 196 V N 1.608 121.637 119.914 0.192 0.000 2.914 196 V HA 0.809 4.930 4.120 0.001 0.000 0.314 196 V C 0.078 176.152 176.094 -0.033 0.000 1.084 196 V CA -0.837 61.523 62.300 0.099 0.000 0.963 196 V CB 1.911 33.474 31.823 -0.432 0.000 1.025 196 V HN 1.206 nan 8.190 nan 0.000 0.432 197 R N 2.011 122.273 120.500 -0.397 0.000 2.919 197 R HA 0.968 5.309 4.340 0.001 0.000 0.260 197 R C -1.106 174.947 176.300 -0.411 0.000 1.067 197 R CA -0.736 54.979 56.100 -0.642 0.000 1.003 197 R CB 2.334 31.779 30.300 -1.424 0.000 1.192 197 R HN 0.901 nan 8.270 nan 0.000 0.488 198 A N 1.389 124.042 122.820 -0.279 0.000 2.427 198 A HA 0.584 4.905 4.320 0.001 0.000 0.298 198 A C -1.239 176.305 177.584 -0.067 0.000 1.036 198 A CA -0.898 50.942 52.037 -0.328 0.000 0.701 198 A CB 1.838 20.465 19.000 -0.622 0.000 1.250 198 A HN 0.752 nan 8.150 nan 0.000 0.412 199 R N 3.163 123.622 120.500 -0.069 0.000 2.744 199 R HA 0.573 4.914 4.340 0.001 0.000 0.279 199 R C -0.672 175.514 176.300 -0.191 0.000 0.977 199 R CA -0.877 55.108 56.100 -0.192 0.000 0.906 199 R CB 1.246 31.194 30.300 -0.588 0.000 1.197 199 R HN 0.775 nan 8.270 nan 0.000 0.463 200 M N 1.492 120.995 119.600 -0.163 0.000 2.167 200 M HA 0.236 4.717 4.480 0.001 0.000 0.300 200 M C 0.206 176.470 176.300 -0.061 0.000 1.171 200 M CA 0.027 55.260 55.300 -0.112 0.000 1.171 200 M CB 0.473 33.027 32.600 -0.078 0.000 1.396 200 M HN 0.658 nan 8.290 nan 0.000 0.466 201 A N 1.592 124.437 122.820 0.042 0.000 2.287 201 A HA 0.551 4.872 4.320 0.001 0.000 0.317 201 A C -0.256 177.428 177.584 0.166 0.000 1.220 201 A CA -0.717 51.371 52.037 0.084 0.000 0.835 201 A CB 0.385 19.448 19.000 0.105 0.000 1.180 201 A HN 0.746 nan 8.150 nan 0.000 0.500 202 E N 2.852 123.095 120.200 0.072 0.000 2.410 202 E HA 0.218 4.569 4.350 0.001 0.000 0.255 202 E C -1.200 175.452 176.600 0.087 0.000 1.194 202 E CA -0.989 55.449 56.400 0.063 0.000 0.955 202 E CB 0.325 30.016 29.700 -0.014 0.000 0.988 202 E HN 0.506 nan 8.360 nan 0.000 0.461 203 P HA -0.153 nan 4.420 nan 0.000 0.215 203 P C 0.948 178.262 177.300 0.023 0.000 1.157 203 P CA 1.342 64.453 63.100 0.019 0.000 0.856 203 P CB 0.028 31.730 31.700 0.002 0.000 0.786 204 S N -0.449 115.289 115.700 0.064 0.000 2.429 204 S HA -0.226 4.244 4.470 0.001 0.000 0.251 204 S C 0.977 175.489 174.600 -0.147 0.000 1.104 204 S CA 1.377 59.589 58.200 0.019 0.000 1.130 204 S CB -1.325 61.997 63.200 0.203 0.000 1.000 204 S HN 0.108 nan 8.310 nan 0.000 0.449 205 F N 0.596 120.565 119.950 0.030 0.000 2.979 205 F HA 0.755 5.282 4.527 0.001 0.000 0.370 205 F C 0.873 176.626 175.800 -0.079 0.000 1.320 205 F CA -0.115 57.875 58.000 -0.016 0.000 1.095 205 F CB 1.105 40.089 39.000 -0.027 0.000 1.553 205 F HN 0.450 nan 8.300 nan 0.000 0.493 206 G N -0.909 107.965 108.800 0.123 0.000 2.352 206 G HA2 0.515 4.476 3.960 0.001 0.000 0.303 206 G HA3 0.515 4.476 3.960 0.001 0.000 0.303 206 G C -0.982 173.803 174.900 -0.191 0.000 1.593 206 G CA 0.027 45.071 45.100 -0.092 0.000 0.963 206 G HN 1.293 nan 8.290 nan 0.000 0.685 207 G N -0.938 107.623 108.800 -0.398 0.000 2.623 207 G HA2 0.688 4.649 3.960 0.001 0.000 0.085 207 G HA3 0.688 4.649 3.960 0.001 0.000 0.085 207 G C -1.597 172.707 174.900 -0.992 0.000 1.116 207 G CA 0.046 44.757 45.100 -0.648 0.000 1.200 207 G HN 1.227 nan 8.290 nan 0.000 0.556 208 F N -0.703 119.183 119.950 -0.107 0.000 2.599 208 F HA 0.625 5.152 4.527 0.001 0.000 0.311 208 F C -0.219 175.513 175.800 -0.114 0.000 1.076 208 F CA -1.182 56.735 58.000 -0.139 0.000 0.937 208 F CB 1.044 40.005 39.000 -0.066 0.000 1.282 208 F HN 0.529 nan 8.300 nan 0.000 0.460 209 W N 1.628 122.949 121.300 0.035 0.000 2.345 209 W HA 0.269 4.929 4.660 0.001 0.000 0.346 209 W C 0.772 177.194 176.519 -0.162 0.000 1.243 209 W CA 0.027 57.294 57.345 -0.129 0.000 1.327 209 W CB 0.495 29.839 29.460 -0.192 0.000 1.187 209 W HN 0.585 nan 8.180 nan 0.000 0.588 210 S N 1.518 117.272 115.700 0.089 0.000 2.617 210 S HA 0.277 4.748 4.470 0.001 0.000 0.283 210 S C -0.350 174.109 174.600 -0.234 0.000 1.189 210 S CA -1.078 57.077 58.200 -0.075 0.000 1.036 210 S CB 1.668 64.810 63.200 -0.096 0.000 1.014 210 S HN 0.446 nan 8.310 nan 0.000 0.522 211 E N 1.104 121.207 120.200 -0.162 0.000 2.568 211 E HA 0.015 4.366 4.350 0.001 0.000 0.262 211 E C -0.931 175.556 176.600 -0.189 0.000 0.961 211 E CA 0.227 56.537 56.400 -0.151 0.000 0.945 211 E CB 0.110 29.773 29.700 -0.062 0.000 0.924 211 E HN 0.620 nan 8.360 nan 0.000 0.467 212 W N 3.245 124.499 121.300 -0.077 0.000 2.160 212 W HA 0.038 4.698 4.660 0.001 0.000 0.352 212 W C 0.976 177.452 176.519 -0.073 0.000 1.288 212 W CA 0.049 57.334 57.345 -0.100 0.000 1.279 212 W CB 0.332 29.730 29.460 -0.103 0.000 1.181 212 W HN 0.591 nan 8.180 nan 0.000 0.593 213 S N 0.771 116.601 115.700 0.217 0.000 2.645 213 S HA 0.265 4.735 4.470 0.001 0.000 0.266 213 S C -0.169 174.499 174.600 0.114 0.000 1.258 213 S CA -0.943 57.325 58.200 0.112 0.000 0.990 213 S CB 0.751 63.993 63.200 0.070 0.000 0.967 213 S HN 0.524 nan 8.310 nan 0.000 0.556 214 E N 1.940 122.187 120.200 0.078 0.000 2.452 214 E HA 0.147 4.498 4.350 0.001 0.000 0.261 214 E C -2.131 174.506 176.600 0.062 0.000 0.987 214 E CA -1.079 55.357 56.400 0.061 0.000 0.926 214 E CB -0.114 29.618 29.700 0.052 0.000 0.934 214 E HN 0.452 nan 8.360 nan 0.000 0.452 215 P HA 0.006 nan 4.420 nan 0.000 0.271 215 P C -1.046 176.291 177.300 0.061 0.000 1.233 215 P CA -0.103 63.010 63.100 0.023 0.000 0.789 215 P CB 0.618 32.301 31.700 -0.028 0.000 0.951 216 V N 0.684 120.658 119.914 0.101 0.000 2.888 216 V HA 0.555 4.676 4.120 0.001 0.000 0.309 216 V C -1.079 175.119 176.094 0.174 0.000 1.114 216 V CA -0.247 62.146 62.300 0.155 0.000 0.940 216 V CB 2.267 34.220 31.823 0.217 0.000 1.021 216 V HN 0.499 nan 8.190 nan 0.000 0.426 217 S N 5.715 121.496 115.700 0.135 0.000 2.536 217 S HA 0.960 5.431 4.470 0.001 0.000 0.298 217 S C -1.079 173.621 174.600 0.165 0.000 1.083 217 S CA -0.505 57.757 58.200 0.102 0.000 0.995 217 S CB 1.712 64.926 63.200 0.022 0.000 1.058 217 S HN 0.974 nan 8.310 nan 0.000 0.488 218 L N 1.730 123.064 121.223 0.186 0.000 2.720 218 L HA 0.723 5.064 4.340 0.001 0.000 0.261 218 L C -2.303 174.654 176.870 0.145 0.000 1.046 218 L CA -0.627 54.325 54.840 0.188 0.000 0.886 218 L CB 1.867 44.094 42.059 0.280 0.000 1.493 218 L HN 0.670 nan 8.230 nan 0.000 0.407 219 L N 1.740 123.029 121.223 0.111 0.000 2.415 219 L HA 0.519 4.860 4.340 0.001 0.000 0.268 219 L C -0.191 176.729 176.870 0.083 0.000 0.984 219 L CA -0.053 54.827 54.840 0.068 0.000 0.853 219 L CB 1.561 43.630 42.059 0.016 0.000 1.215 219 L HN 0.842 nan 8.230 nan 0.000 0.419 220 T N 4.468 119.095 114.554 0.122 0.000 2.908 220 T HA 0.141 4.492 4.350 0.001 0.000 0.325 220 T C -1.739 172.995 174.700 0.056 0.000 1.092 220 T CA -0.474 61.694 62.100 0.113 0.000 1.125 220 T CB 0.775 69.739 68.868 0.160 0.000 1.016 220 T HN 0.492 nan 8.240 nan 0.000 0.550 221 P HA 0.008 nan 4.420 nan 0.000 0.211 221 P C 0.772 178.081 177.300 0.014 0.000 1.119 221 P CA 0.445 63.556 63.100 0.019 0.000 0.815 221 P CB 0.033 31.738 31.700 0.008 0.000 0.550 222 S N -3.072 112.633 115.700 0.010 0.000 3.657 222 S HA 0.331 4.802 4.470 0.001 0.000 0.183 222 S C -0.619 173.988 174.600 0.013 0.000 0.995 222 S CA -0.066 58.138 58.200 0.007 0.000 1.333 222 S CB -0.453 62.748 63.200 0.001 0.000 1.197 222 S HN 0.248 nan 8.310 nan 0.000 0.856 223 D N 0.000 120.405 120.400 0.008 0.000 6.856 223 D HA 0.000 4.641 4.640 0.001 0.000 0.175 223 D CA 0.000 54.008 54.000 0.013 0.000 0.868 223 D CB 0.000 40.809 40.800 0.015 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683