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 3hr5_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS DYGIAWVRQA PGKGLEWVAF DATA SEQUENCE ISDLAYTIYY ADTVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDN DATA SEQUENCE WDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 V N 3.552 123.333 119.914 -0.221 0.000 2.521 2 V HA 0.063 4.183 4.120 -0.001 0.000 0.286 2 V C 0.168 176.150 176.094 -0.187 0.000 1.034 2 V CA 0.704 62.847 62.300 -0.263 0.000 1.045 2 V CB 0.555 31.864 31.823 -0.856 0.000 0.974 2 V HN 0.187 nan 8.190 nan 0.000 0.480 3 Q N 5.197 125.001 119.800 0.007 0.000 2.340 3 Q HA 0.692 5.032 4.340 -0.001 0.000 0.276 3 Q C -2.073 173.980 176.000 0.089 0.000 1.048 3 Q CA -1.101 54.718 55.803 0.027 0.000 0.832 3 Q CB 2.434 31.176 28.738 0.006 0.000 1.373 3 Q HN 0.400 nan 8.270 nan 0.000 0.409 4 L N 2.463 123.730 121.223 0.074 0.000 2.349 4 L HA 0.593 4.933 4.340 -0.001 0.000 0.278 4 L C -0.765 176.125 176.870 0.033 0.000 0.996 4 L CA -0.913 53.956 54.840 0.048 0.000 0.825 4 L CB 1.632 43.711 42.059 0.033 0.000 1.243 4 L HN 0.622 nan 8.230 nan 0.000 0.412 5 V N 2.719 122.634 119.914 0.003 0.000 2.384 5 V HA 0.390 4.509 4.120 -0.001 0.000 0.287 5 V C 0.051 176.162 176.094 0.028 0.000 1.020 5 V CA -0.820 61.491 62.300 0.019 0.000 0.850 5 V CB 1.991 33.816 31.823 0.002 0.000 0.987 5 V HN 0.659 nan 8.190 nan 0.000 0.436 6 E N 2.218 122.462 120.200 0.073 0.000 2.301 6 E HA 0.695 5.044 4.350 -0.001 0.000 0.275 6 E C -0.346 176.313 176.600 0.098 0.000 1.030 6 E CA 0.020 56.502 56.400 0.138 0.000 0.852 6 E CB 1.499 31.329 29.700 0.216 0.000 1.060 6 E HN 0.690 nan 8.360 nan 0.000 0.401 7 S N 0.188 115.953 115.700 0.109 0.000 2.651 7 S HA 0.701 5.170 4.470 -0.001 0.000 0.279 7 S C 0.365 174.981 174.600 0.027 0.000 1.148 7 S CA -0.304 57.925 58.200 0.049 0.000 0.837 7 S CB 1.828 65.047 63.200 0.033 0.000 1.138 7 S HN 0.798 nan 8.310 nan 0.000 0.478 8 G N 0.275 109.065 108.800 -0.016 0.000 2.157 8 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.239 8 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.239 8 G C 0.324 175.163 174.900 -0.102 0.000 0.982 8 G CA -0.221 44.842 45.100 -0.061 0.000 0.650 8 G HN 1.114 nan 8.290 nan 0.000 0.527 9 G N 0.110 108.864 108.800 -0.077 0.000 2.351 9 G HA2 0.723 4.683 3.960 -0.001 0.000 0.287 9 G HA3 0.723 4.683 3.960 -0.001 0.000 0.287 9 G C 0.435 175.284 174.900 -0.084 0.000 1.159 9 G CA 0.554 45.600 45.100 -0.090 0.000 0.929 9 G HN 1.351 nan 8.290 nan 0.000 0.435 10 G N 0.784 109.527 108.800 -0.094 0.000 2.706 10 G HA2 0.518 4.478 3.960 -0.001 0.000 0.307 10 G HA3 0.518 4.478 3.960 -0.001 0.000 0.307 10 G C -1.413 173.448 174.900 -0.065 0.000 1.307 10 G CA -0.861 44.191 45.100 -0.079 0.000 0.790 10 G HN 0.832 nan 8.290 nan 0.000 0.503 11 L N 0.313 121.509 121.223 -0.045 0.000 2.349 11 L HA 0.768 5.108 4.340 -0.001 0.000 0.275 11 L C -0.501 176.371 176.870 0.003 0.000 1.115 11 L CA -0.327 54.510 54.840 -0.005 0.000 0.820 11 L CB 1.365 43.443 42.059 0.031 0.000 1.135 11 L HN 0.316 nan 8.230 nan 0.000 0.445 12 V N 4.645 124.570 119.914 0.018 0.000 2.808 12 V HA 0.317 4.436 4.120 -0.001 0.000 0.308 12 V C -0.547 175.566 176.094 0.032 0.000 1.099 12 V CA -0.881 61.423 62.300 0.007 0.000 0.920 12 V CB 2.106 33.908 31.823 -0.035 0.000 1.014 12 V HN 0.765 nan 8.190 nan 0.000 0.425 13 Q N 3.997 123.814 119.800 0.029 0.000 2.349 13 Q HA 0.132 4.471 4.340 -0.001 0.000 0.287 13 Q C -2.330 173.686 176.000 0.027 0.000 1.044 13 Q CA -1.187 54.636 55.803 0.033 0.000 0.918 13 Q CB 0.348 29.099 28.738 0.022 0.000 1.242 13 Q HN 0.404 nan 8.270 nan 0.000 0.405 14 P HA -0.078 nan 4.420 nan 0.000 0.264 14 P C 0.559 177.872 177.300 0.022 0.000 1.183 14 P CA 1.159 64.279 63.100 0.033 0.000 0.763 14 P CB 0.283 32.004 31.700 0.035 0.000 0.807 15 G N 1.708 110.522 108.800 0.023 0.000 2.179 15 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.260 15 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.260 15 G C 0.631 175.533 174.900 0.004 0.000 0.977 15 G CA -0.070 45.039 45.100 0.015 0.000 0.641 15 G HN 0.885 nan 8.290 nan 0.000 0.533 16 G N -0.872 107.927 108.800 -0.001 0.000 2.543 16 G HA2 0.626 4.586 3.960 -0.001 0.000 0.290 16 G HA3 0.626 4.586 3.960 -0.001 0.000 0.290 16 G C -0.206 174.667 174.900 -0.045 0.000 1.310 16 G CA 0.591 45.679 45.100 -0.020 0.000 1.025 16 G HN 0.961 nan 8.290 nan 0.000 0.502 17 S N -1.271 114.388 115.700 -0.067 0.000 2.538 17 S HA 0.719 5.188 4.470 -0.001 0.000 0.288 17 S C -0.895 173.623 174.600 -0.137 0.000 1.108 17 S CA -0.523 57.614 58.200 -0.106 0.000 0.971 17 S CB 0.895 64.041 63.200 -0.089 0.000 1.041 17 S HN 0.432 nan 8.310 nan 0.000 0.483 18 L N 2.772 123.872 121.223 -0.206 0.000 2.434 18 L HA 0.638 4.977 4.340 -0.001 0.000 0.260 18 L C -0.550 176.156 176.870 -0.274 0.000 0.983 18 L CA -0.766 53.937 54.840 -0.228 0.000 0.820 18 L CB 2.429 44.325 42.059 -0.272 0.000 1.361 18 L HN 0.560 nan 8.230 nan 0.000 0.410 19 R N 2.356 122.727 120.500 -0.216 0.000 2.388 19 R HA 0.572 4.911 4.340 -0.001 0.000 0.314 19 R C -1.598 174.608 176.300 -0.157 0.000 0.959 19 R CA -0.671 55.312 56.100 -0.196 0.000 0.851 19 R CB 1.047 31.267 30.300 -0.133 0.000 1.168 19 R HN 0.358 nan 8.270 nan 0.000 0.472 20 L N 2.071 123.149 121.223 -0.242 0.000 2.399 20 L HA 0.466 4.805 4.340 -0.001 0.000 0.266 20 L C -0.033 176.878 176.870 0.068 0.000 1.114 20 L CA 0.228 54.959 54.840 -0.181 0.000 0.804 20 L CB 1.886 43.653 42.059 -0.487 0.000 1.146 20 L HN 0.611 nan 8.230 nan 0.000 0.451 21 S N 0.109 115.916 115.700 0.178 0.000 2.536 21 S HA 0.576 5.045 4.470 -0.001 0.000 0.298 21 S C -1.253 173.487 174.600 0.234 0.000 1.083 21 S CA -0.569 57.749 58.200 0.198 0.000 0.995 21 S CB 1.835 65.104 63.200 0.116 0.000 1.058 21 S HN 0.692 nan 8.310 nan 0.000 0.488 22 c N 3.261 121.909 118.600 0.080 0.000 2.344 22 c HA 0.807 5.376 4.570 -0.001 0.000 0.326 22 c C 0.037 174.015 174.090 -0.187 0.000 1.201 22 c CA -0.470 55.831 56.329 -0.047 0.000 1.410 22 c CB -0.998 41.389 42.510 -0.206 0.000 2.070 22 c HN 0.940 nan 8.230 nan 0.000 0.445 23 A N 4.943 127.666 122.820 -0.161 0.000 2.252 23 A HA 0.769 5.088 4.320 -0.001 0.000 0.309 23 A C 0.308 177.755 177.584 -0.228 0.000 1.285 23 A CA 0.076 51.971 52.037 -0.236 0.000 0.900 23 A CB 0.480 19.382 19.000 -0.163 0.000 1.157 23 A HN 1.615 nan 8.150 nan 0.000 0.536 24 A N 2.145 124.733 122.820 -0.386 0.000 2.295 24 A HA 0.839 5.158 4.320 -0.001 0.000 0.318 24 A C 0.250 177.641 177.584 -0.322 0.000 1.134 24 A CA -0.055 51.805 52.037 -0.296 0.000 0.827 24 A CB 0.932 19.713 19.000 -0.365 0.000 1.136 24 A HN 1.751 nan 8.150 nan 0.000 0.493 25 S N -0.382 115.195 115.700 -0.206 0.000 2.543 25 S HA 0.552 5.022 4.470 -0.001 0.000 0.274 25 S C 0.128 174.724 174.600 -0.006 0.000 1.149 25 S CA 0.712 58.817 58.200 -0.158 0.000 0.866 25 S CB 0.864 64.010 63.200 -0.091 0.000 1.111 25 S HN 2.702 nan 8.310 nan 0.000 0.457 26 G N 1.927 110.716 108.800 -0.020 0.000 2.141 26 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.231 26 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.231 26 G C -0.199 174.832 174.900 0.218 0.000 0.984 26 G CA 0.600 45.749 45.100 0.081 0.000 0.660 26 G HN 1.952 nan 8.290 nan 0.000 0.525 27 F N -2.537 117.407 119.950 -0.010 0.000 2.744 27 F HA 0.639 5.165 4.527 -0.001 0.000 0.311 27 F C -0.207 175.672 175.800 0.132 0.000 1.144 27 F CA -0.876 57.151 58.000 0.044 0.000 0.938 27 F CB 0.337 39.313 39.000 -0.040 0.000 1.292 27 F HN 0.059 nan 8.300 nan 0.000 0.444 28 T N 3.659 118.378 114.554 0.274 0.000 2.825 28 T HA 0.046 4.396 4.350 -0.001 0.000 0.270 28 T C 0.782 175.632 174.700 0.251 0.000 0.919 28 T CA 0.132 62.348 62.100 0.192 0.000 1.159 28 T CB -0.531 68.469 68.868 0.219 0.000 0.889 28 T HN 0.585 nan 8.240 nan 0.000 0.565 29 F N 3.620 123.425 119.950 -0.241 0.000 2.154 29 F HA -0.210 4.315 4.527 -0.003 0.000 0.301 29 F C 2.375 178.238 175.800 0.104 0.000 1.087 29 F CA 1.904 59.773 58.000 -0.218 0.000 1.274 29 F CB -0.420 38.386 39.000 -0.323 0.000 1.009 29 F HN 0.560 nan 8.300 nan 0.000 0.485 30 S N -1.230 114.497 115.700 0.045 0.000 2.515 30 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 30 S C 1.440 176.027 174.600 -0.022 0.000 0.987 30 S CA 1.040 59.214 58.200 -0.043 0.000 0.936 30 S CB -0.432 62.786 63.200 0.030 0.000 0.766 30 S HN 0.383 nan 8.310 nan 0.000 0.528 31 D N 0.211 120.647 120.400 0.060 0.000 2.323 31 D HA 0.201 4.841 4.640 -0.001 0.000 0.209 31 D C -0.385 175.876 176.300 -0.064 0.000 0.973 31 D CA 0.550 54.521 54.000 -0.049 0.000 0.874 31 D CB 0.102 40.805 40.800 -0.161 0.000 0.930 31 D HN 0.498 nan 8.370 nan 0.000 0.521 32 Y N -0.639 119.740 120.300 0.132 0.000 2.562 32 Y HA 0.584 5.135 4.550 0.002 0.000 0.343 32 Y C 1.051 176.807 175.900 -0.240 0.000 1.025 32 Y CA -1.319 56.771 58.100 -0.017 0.000 1.082 32 Y CB 1.695 40.118 38.460 -0.062 0.000 1.264 32 Y HN -0.279 nan 8.280 nan 0.000 0.478 33 G N 1.986 110.550 108.800 -0.394 0.000 2.425 33 G HA2 0.611 4.570 3.960 -0.001 0.000 0.302 33 G HA3 0.611 4.570 3.960 -0.001 0.000 0.302 33 G C -0.990 173.754 174.900 -0.259 0.000 1.159 33 G CA -0.497 44.353 45.100 -0.416 0.000 0.865 33 G HN 0.397 nan 8.290 nan 0.000 0.515 34 I N 0.354 120.749 120.570 -0.291 0.000 2.646 34 I HA 0.650 4.820 4.170 -0.001 0.000 0.299 34 I C 0.284 176.367 176.117 -0.057 0.000 1.036 34 I CA -1.073 60.130 61.300 -0.161 0.000 1.074 34 I CB 1.476 39.385 38.000 -0.151 0.000 1.258 34 I HN 0.599 nan 8.210 nan 0.000 0.430 35 A N 4.052 126.848 122.820 -0.041 0.000 2.350 35 A HA 0.810 5.130 4.320 -0.001 0.000 0.318 35 A C -1.998 175.482 177.584 -0.174 0.000 1.132 35 A CA -0.483 51.619 52.037 0.109 0.000 0.811 35 A CB 1.072 20.240 19.000 0.281 0.000 1.313 35 A HN 0.693 nan 8.150 nan 0.000 0.454 36 W N 0.283 121.598 121.300 0.025 0.000 2.587 36 W HA 0.584 5.244 4.660 0.000 0.000 0.324 36 W C -0.849 175.629 176.519 -0.068 0.000 1.040 36 W CA -0.353 56.994 57.345 0.003 0.000 1.222 36 W CB 2.256 31.762 29.460 0.077 0.000 1.381 36 W HN 0.456 nan 8.180 nan 0.000 0.483 37 V N 4.305 124.362 119.914 0.239 0.000 2.709 37 V HA 0.584 4.703 4.120 -0.001 0.000 0.308 37 V C -0.199 176.045 176.094 0.250 0.000 1.062 37 V CA -1.294 61.128 62.300 0.204 0.000 0.901 37 V CB 1.687 33.611 31.823 0.168 0.000 1.003 37 V HN 0.598 nan 8.190 nan 0.000 0.425 38 R N 3.201 123.734 120.500 0.055 0.000 2.832 38 R HA 0.834 5.174 4.340 -0.001 0.000 0.271 38 R C -0.989 175.327 176.300 0.026 0.000 0.996 38 R CA -0.924 55.064 56.100 -0.186 0.000 0.977 38 R CB 2.301 32.125 30.300 -0.793 0.000 1.168 38 R HN 0.658 nan 8.270 nan 0.000 0.482 39 Q N 1.696 121.501 119.800 0.009 0.000 2.350 39 Q HA 0.406 4.745 4.340 -0.001 0.000 0.255 39 Q C -1.325 174.702 176.000 0.046 0.000 0.951 39 Q CA -0.488 55.372 55.803 0.096 0.000 0.751 39 Q CB 2.035 30.914 28.738 0.235 0.000 1.296 39 Q HN 0.864 nan 8.270 nan 0.000 0.453 40 A N 4.665 127.509 122.820 0.041 0.000 2.507 40 A HA 0.378 4.698 4.320 -0.001 0.000 0.235 40 A C -2.262 175.362 177.584 0.067 0.000 1.070 40 A CA -0.816 51.254 52.037 0.055 0.000 0.768 40 A CB -0.251 18.784 19.000 0.058 0.000 1.011 40 A HN 0.579 nan 8.150 nan 0.000 0.502 41 P HA 0.237 nan 4.420 nan 0.000 0.262 41 P C 0.949 178.293 177.300 0.072 0.000 1.199 41 P CA 1.862 65.006 63.100 0.073 0.000 0.763 41 P CB 0.477 32.225 31.700 0.081 0.000 0.790 42 G N 1.667 110.508 108.800 0.069 0.000 2.162 42 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 42 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 42 G C 0.287 175.221 174.900 0.057 0.000 0.976 42 G CA 0.360 45.497 45.100 0.062 0.000 0.655 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 K N -0.244 120.193 120.400 0.061 0.000 2.354 43 K HA 0.721 5.040 4.320 -0.001 0.000 0.238 43 K C 1.249 177.886 176.600 0.061 0.000 1.068 43 K CA 0.167 56.489 56.287 0.057 0.000 0.925 43 K CB 0.624 33.159 32.500 0.058 0.000 1.286 43 K HN 0.347 nan 8.250 nan 0.000 0.500 44 G N -0.122 108.713 108.800 0.059 0.000 2.535 44 G HA2 0.395 4.354 3.960 -0.001 0.000 0.282 44 G HA3 0.395 4.354 3.960 -0.001 0.000 0.282 44 G C -0.741 174.213 174.900 0.090 0.000 1.350 44 G CA -0.657 44.480 45.100 0.062 0.000 1.039 44 G HN 0.326 nan 8.290 nan 0.000 0.509 45 L N -0.377 120.907 121.223 0.103 0.000 2.357 45 L HA 0.503 4.842 4.340 -0.001 0.000 0.273 45 L C 0.198 177.166 176.870 0.165 0.000 1.080 45 L CA -0.300 54.637 54.840 0.161 0.000 0.803 45 L CB 1.536 43.706 42.059 0.185 0.000 1.174 45 L HN 0.568 nan 8.230 nan 0.000 0.443 46 E N 2.153 122.464 120.200 0.185 0.000 2.302 46 E HA 0.110 4.460 4.350 -0.001 0.000 0.263 46 E C -1.553 175.171 176.600 0.206 0.000 0.897 46 E CA -0.721 55.781 56.400 0.170 0.000 0.809 46 E CB 1.102 30.858 29.700 0.094 0.000 1.270 46 E HN 0.497 nan 8.360 nan 0.000 0.410 47 W N 5.833 127.193 121.300 0.101 0.000 2.210 47 W HA 0.169 4.827 4.660 -0.003 0.000 0.330 47 W C -0.377 176.222 176.519 0.134 0.000 1.334 47 W CA 0.144 57.554 57.345 0.109 0.000 1.227 47 W CB 0.942 30.446 29.460 0.073 0.000 1.178 47 W HN 0.381 nan 8.180 nan 0.000 0.560 48 V N 4.598 123.992 119.914 -0.868 0.000 2.840 48 V HA 0.495 4.614 4.120 -0.001 0.000 0.234 48 V C 0.762 176.240 176.094 -1.026 0.000 1.159 48 V CA 0.882 62.801 62.300 -0.635 0.000 1.194 48 V CB -0.527 31.247 31.823 -0.081 0.000 0.971 48 V HN 0.734 nan 8.190 nan 0.000 0.494 49 A N -0.661 121.608 122.820 -0.917 0.000 2.588 49 A HA 0.829 5.149 4.320 -0.001 0.000 0.290 49 A C -2.102 175.624 177.584 0.238 0.000 1.136 49 A CA -0.374 51.451 52.037 -0.353 0.000 0.681 49 A CB 2.154 21.181 19.000 0.045 0.000 1.282 49 A HN 0.328 nan 8.150 nan 0.000 0.421 50 F N -0.290 119.769 119.950 0.182 0.000 2.654 50 F HA 0.693 5.219 4.527 -0.002 0.000 0.314 50 F C -1.896 173.924 175.800 0.033 0.000 1.116 50 F CA -0.546 57.606 58.000 0.254 0.000 1.017 50 F CB 1.234 40.552 39.000 0.531 0.000 1.285 50 F HN 0.673 nan 8.300 nan 0.000 0.448 51 I N 5.238 125.239 120.570 -0.948 0.000 2.498 51 I HA 0.537 4.706 4.170 -0.001 0.000 0.290 51 I C -0.633 174.829 176.117 -1.092 0.000 1.032 51 I CA -0.376 60.448 61.300 -0.794 0.000 1.073 51 I CB 1.895 39.717 38.000 -0.297 0.000 1.251 51 I HN 0.753 nan 8.210 nan 0.000 0.426 52 S N 3.465 118.733 115.700 -0.719 0.000 2.617 52 S HA 0.175 4.644 4.470 -0.001 0.000 0.269 52 S C 0.886 175.415 174.600 -0.119 0.000 1.292 52 S CA -0.005 58.017 58.200 -0.298 0.000 1.010 52 S CB 1.423 64.660 63.200 0.063 0.000 0.944 52 S HN 0.877 nan 8.310 nan 0.000 0.536 53 D N 0.916 121.412 120.400 0.161 0.000 4.769 53 D HA -0.291 4.349 4.640 -0.001 0.000 0.434 53 D C 0.628 176.867 176.300 -0.102 0.000 1.471 53 D CA 2.725 56.793 54.000 0.112 0.000 1.222 53 D CB -0.506 40.396 40.800 0.170 0.000 0.703 53 D HN 0.634 nan 8.370 nan 0.000 0.751 54 L N -1.241 119.868 121.223 -0.189 0.000 3.168 54 L HA 0.580 4.920 4.340 -0.001 0.000 0.277 54 L C 0.969 177.799 176.870 -0.067 0.000 1.245 54 L CA 0.146 54.849 54.840 -0.229 0.000 1.035 54 L CB 0.458 42.208 42.059 -0.516 0.000 1.399 54 L HN 0.342 nan 8.230 nan 0.000 0.580 55 A N -1.186 121.618 122.820 -0.026 0.000 2.847 55 A HA -0.294 4.026 4.320 -0.001 0.000 0.263 55 A C 1.013 178.726 177.584 0.215 0.000 1.391 55 A CA 1.535 53.606 52.037 0.057 0.000 0.866 55 A CB -2.548 16.499 19.000 0.079 0.000 1.057 55 A HN 0.604 nan 8.150 nan 0.000 0.673 56 Y N -0.516 119.767 120.300 -0.028 0.000 2.220 56 Y HA -0.028 4.521 4.550 -0.001 0.000 0.291 56 Y C 1.449 177.330 175.900 -0.031 0.000 1.129 56 Y CA 1.198 59.290 58.100 -0.014 0.000 1.161 56 Y CB 0.286 38.746 38.460 -0.001 0.000 0.997 56 Y HN 0.441 nan 8.280 nan 0.000 0.522 57 T N 2.185 116.799 114.554 0.100 0.000 2.772 57 T HA 0.463 4.812 4.350 -0.001 0.000 0.288 57 T C -0.575 173.974 174.700 -0.253 0.000 0.994 57 T CA -0.361 61.702 62.100 -0.062 0.000 0.951 57 T CB 0.912 69.762 68.868 -0.029 0.000 0.933 57 T HN -0.031 nan 8.240 nan 0.000 0.447 58 I N 3.514 123.931 120.570 -0.254 0.000 2.474 58 I HA 0.505 4.675 4.170 -0.001 0.000 0.294 58 I C -0.978 174.977 176.117 -0.270 0.000 1.005 58 I CA -1.099 60.025 61.300 -0.292 0.000 1.113 58 I CB 1.615 39.514 38.000 -0.168 0.000 1.289 58 I HN 0.607 nan 8.210 nan 0.000 0.436 59 Y N 4.261 124.635 120.300 0.124 0.000 2.462 59 Y HA 0.583 5.131 4.550 -0.002 0.000 0.346 59 Y C -0.960 174.945 175.900 0.008 0.000 0.976 59 Y CA -0.987 57.262 58.100 0.248 0.000 1.044 59 Y CB 1.855 40.634 38.460 0.532 0.000 1.230 59 Y HN 0.322 nan 8.280 nan 0.000 0.455 60 Y N 0.678 121.271 120.300 0.488 0.000 2.524 60 Y HA 0.698 5.247 4.550 -0.001 0.000 0.344 60 Y C 0.154 176.155 175.900 0.169 0.000 1.012 60 Y CA -1.493 56.696 58.100 0.149 0.000 1.068 60 Y CB 1.635 40.150 38.460 0.092 0.000 1.249 60 Y HN 0.695 nan 8.280 nan 0.000 0.468 61 A N 1.022 123.863 122.820 0.035 0.000 2.407 61 A HA 0.174 4.494 4.320 -0.001 0.000 0.248 61 A C 0.640 178.290 177.584 0.111 0.000 1.082 61 A CA -0.303 51.828 52.037 0.157 0.000 0.785 61 A CB 0.135 19.140 19.000 0.009 0.000 1.020 61 A HN 0.890 nan 8.150 nan 0.000 0.489 62 D N 0.594 121.066 120.400 0.119 0.000 2.182 62 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 62 D C 1.842 178.134 176.300 -0.013 0.000 0.986 62 D CA 2.122 56.157 54.000 0.059 0.000 0.847 62 D CB -0.164 40.675 40.800 0.065 0.000 0.942 62 D HN 0.629 nan 8.370 nan 0.000 0.467 63 T N -1.011 113.525 114.554 -0.030 0.000 3.025 63 T HA -0.053 4.296 4.350 -0.001 0.000 0.270 63 T C 1.424 175.999 174.700 -0.208 0.000 1.126 63 T CA 0.669 62.719 62.100 -0.084 0.000 1.105 63 T CB 0.080 68.914 68.868 -0.057 0.000 0.884 63 T HN -0.057 nan 8.240 nan 0.000 0.522 64 V N -0.535 119.222 119.914 -0.262 0.000 3.408 64 V HA 0.243 4.362 4.120 -0.001 0.000 0.263 64 V C 0.985 176.824 176.094 -0.426 0.000 1.503 64 V CA 0.130 62.098 62.300 -0.554 0.000 1.046 64 V CB 0.859 32.335 31.823 -0.578 0.000 0.851 64 V HN 0.370 nan 8.190 nan 0.000 0.435 65 T N 0.288 114.707 114.554 -0.226 0.000 2.888 65 T HA 0.411 4.760 4.350 -0.001 0.000 0.301 65 T C 1.279 175.858 174.700 -0.202 0.000 1.001 65 T CA 1.627 63.592 62.100 -0.226 0.000 1.147 65 T CB 0.568 69.405 68.868 -0.052 0.000 0.931 65 T HN 0.970 nan 8.240 nan 0.000 0.541 66 G N 4.953 113.602 108.800 -0.252 0.000 2.284 66 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.230 66 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.230 66 G C 1.140 175.990 174.900 -0.083 0.000 1.021 66 G CA 0.505 45.521 45.100 -0.139 0.000 0.619 66 G HN 0.684 nan 8.290 nan 0.000 0.510 67 R N -0.948 119.525 120.500 -0.045 0.000 2.195 67 R HA 0.377 4.716 4.340 -0.001 0.000 0.197 67 R C 0.103 176.592 176.300 0.315 0.000 0.990 67 R CA 0.355 56.530 56.100 0.125 0.000 1.048 67 R CB 0.269 30.672 30.300 0.173 0.000 0.997 67 R HN 0.271 nan 8.270 nan 0.000 0.502 68 F N 0.946 120.780 119.950 -0.194 0.000 2.443 68 F HA 0.354 4.880 4.527 -0.002 0.000 0.335 68 F C 0.081 175.763 175.800 -0.197 0.000 1.104 68 F CA -1.141 56.762 58.000 -0.161 0.000 1.013 68 F CB 1.936 40.881 39.000 -0.092 0.000 1.136 68 F HN -0.291 nan 8.300 nan 0.000 0.470 69 T N 4.772 119.389 114.554 0.105 0.000 2.864 69 T HA 0.423 4.772 4.350 -0.001 0.000 0.299 69 T C -0.161 174.695 174.700 0.260 0.000 1.011 69 T CA -0.383 61.839 62.100 0.203 0.000 0.975 69 T CB 1.056 69.985 68.868 0.100 0.000 0.962 69 T HN 0.504 nan 8.240 nan 0.000 0.448 70 I N 3.769 124.599 120.570 0.433 0.000 2.575 70 I HA 0.517 4.686 4.170 -0.001 0.000 0.285 70 I C 0.017 176.280 176.117 0.244 0.000 1.085 70 I CA 0.420 61.898 61.300 0.297 0.000 1.403 70 I CB 0.478 38.628 38.000 0.251 0.000 1.409 70 I HN 0.808 nan 8.210 nan 0.000 0.557 71 S N 6.363 122.227 115.700 0.273 0.000 2.565 71 S HA 0.702 5.171 4.470 -0.001 0.000 0.269 71 S C -0.930 173.858 174.600 0.314 0.000 1.153 71 S CA -1.165 57.188 58.200 0.255 0.000 0.835 71 S CB 1.878 65.224 63.200 0.243 0.000 1.122 71 S HN 0.870 nan 8.310 nan 0.000 0.462 72 R N -0.331 120.327 120.500 0.262 0.000 2.867 72 R HA 0.850 5.189 4.340 -0.001 0.000 0.268 72 R C -1.990 174.487 176.300 0.294 0.000 1.014 72 R CA -0.770 55.493 56.100 0.271 0.000 0.946 72 R CB 1.242 31.677 30.300 0.223 0.000 1.208 72 R HN 0.529 nan 8.270 nan 0.000 0.477 73 D N 0.143 120.710 120.400 0.279 0.000 2.358 73 D HA 0.251 4.890 4.640 -0.001 0.000 0.253 73 D C -0.451 175.970 176.300 0.202 0.000 1.288 73 D CA -0.568 53.570 54.000 0.229 0.000 0.950 73 D CB 1.128 42.083 40.800 0.258 0.000 1.197 73 D HN 0.565 nan 8.370 nan 0.000 0.550 74 N N 0.757 119.596 118.700 0.233 0.000 2.289 74 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 74 N C 1.686 177.281 175.510 0.143 0.000 1.016 74 N CA 1.054 54.269 53.050 0.275 0.000 0.872 74 N CB 0.088 38.684 38.487 0.182 0.000 0.973 74 N HN 0.496 nan 8.380 nan 0.000 0.433 75 S N -0.060 115.689 115.700 0.083 0.000 2.461 75 S HA 0.071 4.540 4.470 -0.001 0.000 0.228 75 S C 1.451 176.049 174.600 -0.003 0.000 1.005 75 S CA 0.568 58.791 58.200 0.037 0.000 0.942 75 S CB 0.046 63.268 63.200 0.037 0.000 0.776 75 S HN 0.208 nan 8.310 nan 0.000 0.514 76 K N 0.733 121.122 120.400 -0.019 0.000 2.353 76 K HA 0.233 4.553 4.320 -0.001 0.000 0.195 76 K C -0.320 176.152 176.600 -0.213 0.000 1.031 76 K CA -0.010 56.232 56.287 -0.075 0.000 1.079 76 K CB 0.044 32.532 32.500 -0.021 0.000 0.857 76 K HN 0.171 nan 8.250 nan 0.000 0.535 77 N N 1.832 120.345 118.700 -0.312 0.000 2.740 77 N HA -0.118 4.621 4.740 -0.001 0.000 0.248 77 N C -1.185 173.678 175.510 -1.078 0.000 1.062 77 N CA 1.272 53.835 53.050 -0.813 0.000 0.704 77 N CB -1.529 36.603 38.487 -0.590 0.000 0.968 77 N HN 0.160 nan 8.380 nan 0.000 0.547 78 T N 0.340 114.439 114.554 -0.759 0.000 2.841 78 T HA 0.603 4.952 4.350 -0.001 0.000 0.283 78 T C 0.180 174.546 174.700 -0.556 0.000 1.000 78 T CA -0.677 61.026 62.100 -0.661 0.000 0.977 78 T CB 2.555 71.087 68.868 -0.560 0.000 0.979 78 T HN 0.174 nan 8.240 nan 0.000 0.446 79 L N 3.234 124.206 121.223 -0.418 0.000 2.325 79 L HA 0.694 5.033 4.340 -0.001 0.000 0.278 79 L C -1.709 175.030 176.870 -0.218 0.000 1.023 79 L CA -0.535 54.228 54.840 -0.129 0.000 0.811 79 L CB 0.755 42.875 42.059 0.102 0.000 1.249 79 L HN 0.604 nan 8.230 nan 0.000 0.431 80 Y N 4.518 125.012 120.300 0.325 0.000 2.485 80 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 80 Y C -0.843 175.160 175.900 0.170 0.000 0.998 80 Y CA -0.889 57.348 58.100 0.228 0.000 1.059 80 Y CB 1.895 40.410 38.460 0.092 0.000 1.234 80 Y HN 0.462 nan 8.280 nan 0.000 0.461 81 L N 3.079 124.295 121.223 -0.012 0.000 2.427 81 L HA 0.465 4.805 4.340 -0.001 0.000 0.264 81 L C -1.031 175.608 176.870 -0.384 0.000 0.989 81 L CA -0.646 53.958 54.840 -0.393 0.000 0.865 81 L CB 1.329 42.646 42.059 -1.236 0.000 1.209 81 L HN 0.666 nan 8.230 nan 0.000 0.430 82 Q N 4.692 124.348 119.800 -0.241 0.000 2.294 82 Q HA 0.576 4.916 4.340 -0.001 0.000 0.257 82 Q C -1.316 174.426 176.000 -0.429 0.000 0.955 82 Q CA 0.425 56.066 55.803 -0.270 0.000 0.936 82 Q CB 1.068 29.719 28.738 -0.144 0.000 1.188 82 Q HN 0.657 nan 8.270 nan 0.000 0.420 83 M N 4.249 123.507 119.600 -0.569 0.000 2.043 83 M HA 0.448 4.927 4.480 -0.001 0.000 0.322 83 M C -0.902 175.193 176.300 -0.342 0.000 0.962 83 M CA -0.646 54.164 55.300 -0.815 0.000 0.927 83 M CB 1.285 33.146 32.600 -1.232 0.000 1.466 83 M HN 0.465 nan 8.290 nan 0.000 0.412 84 N N 0.549 119.171 118.700 -0.130 0.000 2.477 84 N HA 0.354 5.093 4.740 -0.001 0.000 0.284 84 N C 0.143 175.682 175.510 0.048 0.000 1.182 84 N CA -0.384 52.643 53.050 -0.038 0.000 0.949 84 N CB 1.665 40.139 38.487 -0.022 0.000 1.204 84 N HN 0.688 nan 8.380 nan 0.000 0.526 85 S N -0.310 115.405 115.700 0.025 0.000 3.706 85 S HA -0.171 4.299 4.470 -0.001 0.000 0.363 85 S C -0.226 174.418 174.600 0.074 0.000 0.999 85 S CA -0.070 58.156 58.200 0.043 0.000 1.143 85 S CB -1.560 61.665 63.200 0.042 0.000 0.902 85 S HN 0.413 nan 8.310 nan 0.000 0.476 86 L N 1.180 122.439 121.223 0.060 0.000 2.490 86 L HA 0.308 4.647 4.340 -0.001 0.000 0.274 86 L C 0.939 177.854 176.870 0.075 0.000 1.201 86 L CA 0.300 55.191 54.840 0.085 0.000 0.869 86 L CB 0.393 42.470 42.059 0.031 0.000 1.123 86 L HN 0.297 nan 8.230 nan 0.000 0.484 87 R N 1.370 121.928 120.500 0.097 0.000 2.856 87 R HA 0.479 4.818 4.340 -0.001 0.000 0.258 87 R C 0.705 177.057 176.300 0.086 0.000 1.066 87 R CA 0.036 56.181 56.100 0.076 0.000 1.045 87 R CB 1.314 31.652 30.300 0.063 0.000 1.178 87 R HN 0.646 nan 8.270 nan 0.000 0.499 88 A N 0.834 123.698 122.820 0.074 0.000 2.070 88 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 88 A C 1.238 178.877 177.584 0.090 0.000 1.159 88 A CA 1.500 53.587 52.037 0.083 0.000 0.656 88 A CB -0.389 18.653 19.000 0.071 0.000 0.800 88 A HN 0.782 nan 8.150 nan 0.000 0.453 89 E N 0.619 120.868 120.200 0.081 0.000 2.204 89 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 89 E C 0.737 177.402 176.600 0.108 0.000 0.989 89 E CA 1.055 57.502 56.400 0.078 0.000 0.824 89 E CB -0.109 29.623 29.700 0.054 0.000 0.756 89 E HN 0.507 nan 8.360 nan 0.000 0.477 90 D N 0.297 120.787 120.400 0.150 0.000 2.352 90 D HA -0.024 4.616 4.640 -0.001 0.000 0.232 90 D C -0.194 176.283 176.300 0.294 0.000 1.055 90 D CA 0.472 54.626 54.000 0.257 0.000 0.891 90 D CB -0.071 40.922 40.800 0.323 0.000 0.897 90 D HN 0.008 nan 8.370 nan 0.000 0.529 91 T N 1.441 116.112 114.554 0.195 0.000 2.751 91 T HA 0.459 4.808 4.350 -0.001 0.000 0.290 91 T C 0.140 174.942 174.700 0.171 0.000 0.919 91 T CA -0.069 62.139 62.100 0.179 0.000 1.136 91 T CB 0.617 69.564 68.868 0.132 0.000 0.875 91 T HN 0.110 nan 8.240 nan 0.000 0.532 92 A N 3.293 126.250 122.820 0.229 0.000 2.586 92 A HA 0.647 4.966 4.320 -0.001 0.000 0.290 92 A C -0.880 176.789 177.584 0.141 0.000 1.086 92 A CA -0.767 51.330 52.037 0.100 0.000 0.665 92 A CB 0.975 19.906 19.000 -0.115 0.000 1.279 92 A HN 0.505 nan 8.150 nan 0.000 0.423 93 V N 1.557 121.474 119.914 0.005 0.000 2.455 93 V HA 0.259 4.378 4.120 -0.001 0.000 0.273 93 V C -0.953 175.029 176.094 -0.185 0.000 1.045 93 V CA 0.282 62.532 62.300 -0.083 0.000 0.976 93 V CB -0.119 31.566 31.823 -0.230 0.000 0.993 93 V HN 0.615 nan 8.190 nan 0.000 0.475 94 Y N 4.955 125.177 120.300 -0.130 0.000 2.326 94 Y HA 0.520 5.069 4.550 -0.002 0.000 0.337 94 Y C -0.153 175.800 175.900 0.088 0.000 1.023 94 Y CA -0.575 57.565 58.100 0.067 0.000 1.143 94 Y CB 0.797 39.323 38.460 0.111 0.000 1.183 94 Y HN 0.520 nan 8.280 nan 0.000 0.485 95 Y N 1.800 122.358 120.300 0.430 0.000 2.377 95 Y HA 0.487 5.035 4.550 -0.003 0.000 0.339 95 Y C 0.113 175.995 175.900 -0.030 0.000 1.011 95 Y CA -1.502 56.749 58.100 0.251 0.000 1.093 95 Y CB 1.183 39.829 38.460 0.310 0.000 1.201 95 Y HN 0.665 nan 8.280 nan 0.000 0.455 96 c N 0.998 119.466 118.600 -0.219 0.000 2.341 96 c HA 0.974 5.543 4.570 -0.001 0.000 0.338 96 c C 0.123 173.957 174.090 -0.426 0.000 1.257 96 c CA -0.879 55.033 56.329 -0.695 0.000 1.883 96 c CB -0.276 41.607 42.510 -1.044 0.000 2.334 96 c HN 0.963 nan 8.230 nan 0.000 0.524 97 A N 3.566 126.042 122.820 -0.573 0.000 2.356 97 A HA 0.855 5.174 4.320 -0.001 0.000 0.310 97 A C -0.118 177.236 177.584 -0.384 0.000 1.075 97 A CA -0.777 50.871 52.037 -0.647 0.000 0.746 97 A CB 0.863 19.011 19.000 -1.421 0.000 1.221 97 A HN 1.070 nan 8.150 nan 0.000 0.443 98 R N 1.180 121.520 120.500 -0.267 0.000 2.340 98 R HA 0.495 4.834 4.340 -0.001 0.000 0.300 98 R C -0.805 175.346 176.300 -0.248 0.000 1.069 98 R CA -0.106 55.848 56.100 -0.243 0.000 0.984 98 R CB 0.437 30.512 30.300 -0.375 0.000 1.003 98 R HN 0.533 nan 8.270 nan 0.000 0.459 99 D N 1.634 121.904 120.400 -0.217 0.000 2.274 99 D HA 0.151 4.790 4.640 -0.001 0.000 0.239 99 D C 0.166 176.328 176.300 -0.230 0.000 1.104 99 D CA -0.543 53.320 54.000 -0.227 0.000 0.840 99 D CB 0.919 41.582 40.800 -0.228 0.000 1.100 99 D HN 0.539 nan 8.370 nan 0.000 0.477 100 N N 3.487 122.124 118.700 -0.105 0.000 2.258 100 N HA -0.176 4.564 4.740 -0.001 0.000 0.187 100 N C 0.175 175.768 175.510 0.139 0.000 1.012 100 N CA 0.818 53.914 53.050 0.078 0.000 0.870 100 N CB -0.170 38.354 38.487 0.062 0.000 0.977 100 N HN 0.764 nan 8.380 nan 0.000 0.434 101 W N -1.958 119.403 121.300 0.102 0.000 1.432 101 W HA -0.236 4.424 4.660 0.001 0.000 0.247 101 W C 0.435 176.956 176.519 0.002 0.000 1.009 101 W CA 0.582 57.953 57.345 0.043 0.000 0.410 101 W CB -1.535 27.936 29.460 0.019 0.000 2.021 101 W HN 0.291 nan 8.180 nan 0.000 1.167 102 D N -1.404 119.086 120.400 0.150 0.000 2.449 102 D HA 0.567 5.207 4.640 -0.001 0.000 0.255 102 D C 0.582 176.878 176.300 -0.006 0.000 1.121 102 D CA 0.824 54.864 54.000 0.066 0.000 0.830 102 D CB 0.023 40.860 40.800 0.062 0.000 1.280 102 D HN 0.142 nan 8.370 nan 0.000 0.522 103 A N 0.028 122.831 122.820 -0.029 0.000 2.605 103 A HA 0.585 4.904 4.320 -0.001 0.000 0.294 103 A C -1.399 176.144 177.584 -0.068 0.000 1.062 103 A CA -0.833 51.173 52.037 -0.051 0.000 0.682 103 A CB 0.980 19.959 19.000 -0.036 0.000 1.278 103 A HN 0.062 nan 8.150 nan 0.000 0.410 104 M N 2.730 122.307 119.600 -0.038 0.000 2.264 104 M HA 0.157 4.637 4.480 -0.001 0.000 0.340 104 M C 0.338 176.685 176.300 0.078 0.000 1.420 104 M CA -0.207 55.070 55.300 -0.040 0.000 1.254 104 M CB 0.270 32.824 32.600 -0.078 0.000 1.575 104 M HN 0.843 nan 8.290 nan 0.000 0.452 105 D N 2.172 122.524 120.400 -0.081 0.000 2.269 105 D HA -0.061 4.579 4.640 -0.001 0.000 0.220 105 D C -0.250 175.820 176.300 -0.383 0.000 0.962 105 D CA 1.112 54.955 54.000 -0.263 0.000 0.884 105 D CB 0.032 40.589 40.800 -0.406 0.000 1.023 105 D HN 0.359 nan 8.370 nan 0.000 0.484 106 Y N -0.735 119.579 120.300 0.024 0.000 2.364 106 Y HA 0.451 4.995 4.550 -0.009 0.000 0.340 106 Y C -0.680 175.312 175.900 0.154 0.000 0.975 106 Y CA -1.161 56.979 58.100 0.066 0.000 1.089 106 Y CB 1.296 39.683 38.460 -0.120 0.000 1.192 106 Y HN -0.159 nan 8.280 nan 0.000 0.454 107 W N 1.355 122.670 121.300 0.026 0.000 2.666 107 W HA 0.689 5.352 4.660 0.006 0.000 0.334 107 W C 0.456 177.013 176.519 0.063 0.000 1.051 107 W CA -1.475 55.869 57.345 -0.002 0.000 1.224 107 W CB 1.352 30.746 29.460 -0.110 0.000 1.405 107 W HN 0.691 nan 8.180 nan 0.000 0.513 108 G N 1.351 110.330 108.800 0.298 0.000 2.611 108 G HA2 0.175 4.135 3.960 -0.001 0.000 0.273 108 G HA3 0.175 4.135 3.960 -0.001 0.000 0.273 108 G C 0.682 175.799 174.900 0.362 0.000 1.305 108 G CA -0.338 44.912 45.100 0.250 0.000 1.010 108 G HN 0.539 nan 8.290 nan 0.000 0.509 109 Q N -0.457 119.499 119.800 0.260 0.000 2.432 109 Q HA 0.238 4.577 4.340 -0.001 0.000 0.205 109 Q C 0.904 177.068 176.000 0.273 0.000 0.945 109 Q CA 0.836 56.800 55.803 0.270 0.000 0.924 109 Q CB -0.172 28.656 28.738 0.149 0.000 1.016 109 Q HN 1.709 nan 8.270 nan 0.000 0.503 110 G N 0.490 109.406 108.800 0.193 0.000 2.705 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 110 G C -1.097 173.788 174.900 -0.024 0.000 1.285 110 G CA -0.139 44.899 45.100 -0.103 0.000 0.800 110 G HN 0.271 nan 8.290 nan 0.000 0.611 111 T N 0.588 115.148 114.554 0.010 0.000 2.824 111 T HA 0.575 4.924 4.350 -0.001 0.000 0.282 111 T C -0.156 174.565 174.700 0.035 0.000 0.993 111 T CA -0.423 61.694 62.100 0.028 0.000 0.967 111 T CB 1.142 70.042 68.868 0.054 0.000 0.960 111 T HN 1.446 nan 8.240 nan 0.000 0.441 112 L N 6.649 127.873 121.223 0.002 0.000 2.290 112 L HA 0.637 4.976 4.340 -0.001 0.000 0.284 112 L C -0.862 176.011 176.870 0.004 0.000 1.078 112 L CA -0.025 54.826 54.840 0.019 0.000 0.815 112 L CB 0.805 42.853 42.059 -0.018 0.000 1.162 112 L HN 0.422 nan 8.230 nan 0.000 0.435 113 V N 4.723 124.669 119.914 0.054 0.000 2.347 113 V HA 0.415 4.534 4.120 -0.001 0.000 0.280 113 V C 0.113 176.232 176.094 0.042 0.000 1.021 113 V CA -0.410 61.883 62.300 -0.013 0.000 0.847 113 V CB 1.342 33.088 31.823 -0.127 0.000 0.990 113 V HN 0.852 nan 8.190 nan 0.000 0.444 114 T N 4.623 119.183 114.554 0.009 0.000 2.772 114 T HA 0.336 4.685 4.350 -0.001 0.000 0.288 114 T C -0.373 174.366 174.700 0.064 0.000 0.994 114 T CA -0.192 61.933 62.100 0.042 0.000 0.951 114 T CB 1.442 70.309 68.868 -0.002 0.000 0.933 114 T HN 0.469 nan 8.240 nan 0.000 0.447 115 V N 4.285 124.254 119.914 0.091 0.000 2.318 115 V HA 0.777 4.896 4.120 -0.001 0.000 0.271 115 V C -0.382 175.784 176.094 0.119 0.000 1.030 115 V CA 0.214 62.567 62.300 0.087 0.000 0.844 115 V CB 0.634 32.502 31.823 0.075 0.000 1.015 115 V HN 0.853 nan 8.190 nan 0.000 0.460 116 S N 3.526 119.307 115.700 0.135 0.000 2.565 116 S HA 0.454 4.923 4.470 -0.001 0.000 0.269 116 S C 0.476 175.151 174.600 0.125 0.000 1.153 116 S CA 0.058 58.354 58.200 0.160 0.000 0.835 116 S CB 2.145 65.530 63.200 0.308 0.000 1.122 116 S HN 1.212 nan 8.310 nan 0.000 0.462 117 S N 1.597 117.342 115.700 0.075 0.000 2.540 117 S HA 0.524 4.994 4.470 -0.001 0.000 0.218 117 S C 0.746 175.357 174.600 0.020 0.000 0.977 117 S CA 0.172 58.399 58.200 0.045 0.000 0.918 117 S CB -0.008 63.204 63.200 0.020 0.000 0.806 117 S HN 1.065 nan 8.310 nan 0.000 0.496 118 A N 1.762 124.578 122.820 -0.007 0.000 2.425 118 A HA 0.614 4.933 4.320 -0.001 0.000 0.242 118 A C 0.417 178.001 177.584 0.000 0.000 1.077 118 A CA -0.372 51.570 52.037 -0.158 0.000 0.781 118 A CB 0.165 18.791 19.000 -0.623 0.000 1.020 118 A HN 0.414 nan 8.150 nan 0.000 0.494 119 S N 0.541 116.219 115.700 -0.037 0.000 2.554 119 S HA 0.386 4.856 4.470 -0.001 0.000 0.278 119 S C 0.231 174.974 174.600 0.238 0.000 1.242 119 S CA -0.461 57.794 58.200 0.090 0.000 1.051 119 S CB 1.007 64.230 63.200 0.038 0.000 0.986 119 S HN 0.726 nan 8.310 nan 0.000 0.502 120 T N 3.885 118.605 114.554 0.277 0.000 2.867 120 T HA 0.126 4.476 4.350 -0.001 0.000 0.297 120 T C 0.080 174.937 174.700 0.262 0.000 0.989 120 T CA 0.368 62.662 62.100 0.324 0.000 1.159 120 T CB -0.065 68.928 68.868 0.209 0.000 0.928 120 T HN 0.423 nan 8.240 nan 0.000 0.538 121 K N 1.987 122.578 120.400 0.319 0.000 2.443 121 K HA 0.531 4.850 4.320 -0.001 0.000 0.252 121 K C 0.183 176.897 176.600 0.190 0.000 0.933 121 K CA -0.704 55.711 56.287 0.212 0.000 0.792 121 K CB 1.698 34.292 32.500 0.158 0.000 1.185 121 K HN 0.744 nan 8.250 nan 0.000 0.425 122 G N 3.827 112.706 108.800 0.132 0.000 2.503 122 G HA2 0.336 4.296 3.960 -0.001 0.000 0.257 122 G HA3 0.336 4.296 3.960 -0.001 0.000 0.257 122 G C -2.453 172.443 174.900 -0.007 0.000 1.214 122 G CA -0.906 44.227 45.100 0.055 0.000 0.839 122 G HN 0.384 nan 8.290 nan 0.000 0.559 123 P HA 0.343 nan 4.420 nan 0.000 0.281 123 P C -0.537 176.705 177.300 -0.096 0.000 1.264 123 P CA -0.534 62.541 63.100 -0.041 0.000 0.824 123 P CB 1.605 33.243 31.700 -0.103 0.000 1.092 124 S N -0.358 115.252 115.700 -0.150 0.000 2.509 124 S HA 0.492 4.961 4.470 -0.001 0.000 0.297 124 S C -0.289 173.935 174.600 -0.626 0.000 1.118 124 S CA -0.631 57.346 58.200 -0.372 0.000 1.074 124 S CB 1.024 63.996 63.200 -0.379 0.000 1.038 124 S HN 0.194 nan 8.310 nan 0.000 0.498 125 V N 3.641 123.139 119.914 -0.692 0.000 2.448 125 V HA 0.585 4.704 4.120 -0.001 0.000 0.295 125 V C -1.219 174.474 176.094 -0.668 0.000 1.025 125 V CA -0.580 61.390 62.300 -0.551 0.000 0.859 125 V CB 0.555 32.215 31.823 -0.271 0.000 0.988 125 V HN 0.735 nan 8.190 nan 0.000 0.431 126 F N 5.419 125.389 119.950 0.032 0.000 2.546 126 F HA 0.716 5.243 4.527 -0.001 0.000 0.320 126 F C -2.334 173.500 175.800 0.056 0.000 1.076 126 F CA -2.997 55.027 58.000 0.040 0.000 0.928 126 F CB 1.922 40.947 39.000 0.041 0.000 1.189 126 F HN 0.266 nan 8.300 nan 0.000 0.465 127 P HA 0.326 nan 4.420 nan 0.000 0.282 127 P C -1.043 176.368 177.300 0.185 0.000 1.249 127 P CA -0.296 62.922 63.100 0.197 0.000 0.806 127 P CB 1.377 33.176 31.700 0.166 0.000 0.984 128 L N 2.028 123.360 121.223 0.183 0.000 2.297 128 L HA 0.524 4.863 4.340 -0.001 0.000 0.277 128 L C 0.677 177.618 176.870 0.118 0.000 1.040 128 L CA -0.771 54.154 54.840 0.141 0.000 0.867 128 L CB 0.806 42.955 42.059 0.150 0.000 1.244 128 L HN 0.355 nan 8.230 nan 0.000 0.433 129 A N 5.544 128.419 122.820 0.092 0.000 2.331 129 A HA 0.706 5.026 4.320 -0.001 0.000 0.283 129 A C -2.152 175.460 177.584 0.047 0.000 1.142 129 A CA -1.309 50.774 52.037 0.077 0.000 0.812 129 A CB 0.049 19.093 19.000 0.074 0.000 1.074 129 A HN 0.428 nan 8.150 nan 0.000 0.497 130 P HA 0.173 nan 4.420 nan 0.000 0.268 130 P C -0.455 176.855 177.300 0.016 0.000 1.204 130 P CA 0.453 63.559 63.100 0.011 0.000 0.768 130 P CB 0.445 32.144 31.700 -0.000 0.000 0.842 131 S N 0.052 115.757 115.700 0.009 0.000 3.393 131 S HA -0.065 4.404 4.470 -0.001 0.000 0.655 131 S C 0.164 174.772 174.600 0.013 0.000 0.634 131 S CA 0.267 58.473 58.200 0.010 0.000 1.428 131 S CB -1.933 61.274 63.200 0.011 0.000 0.998 131 S HN 0.854 nan 8.310 nan 0.000 0.915 132 S N 2.498 118.204 115.700 0.010 0.000 2.475 132 S HA 0.703 5.172 4.470 -0.001 0.000 0.281 132 S C 0.618 175.223 174.600 0.008 0.000 1.198 132 S CA 0.152 58.357 58.200 0.010 0.000 1.063 132 S CB 1.716 64.920 63.200 0.008 0.000 0.972 132 S HN 1.057 nan 8.310 nan 0.000 0.486 133 K N 2.016 122.420 120.400 0.008 0.000 11.088 133 K HA -0.255 4.064 4.320 -0.001 0.000 0.518 133 K C 0.456 177.061 176.600 0.007 0.000 0.411 133 K CA 1.799 58.090 56.287 0.007 0.000 1.873 133 K CB -1.797 30.706 32.500 0.005 0.000 0.794 133 K HN 0.765 nan 8.250 nan 0.000 1.246 134 S N 0.710 116.414 115.700 0.006 0.000 2.528 134 S HA 0.290 4.759 4.470 -0.001 0.000 0.277 134 S C -0.292 174.313 174.600 0.008 0.000 1.297 134 S CA 0.315 58.519 58.200 0.007 0.000 1.052 134 S CB 1.155 64.358 63.200 0.005 0.000 0.917 134 S HN 0.378 nan 8.310 nan 0.000 0.492 135 T N 3.089 117.648 114.554 0.009 0.000 2.952 135 T HA 0.677 5.026 4.350 -0.001 0.000 0.286 135 T C -0.385 174.321 174.700 0.010 0.000 1.024 135 T CA 0.701 62.808 62.100 0.011 0.000 1.029 135 T CB 0.324 69.201 68.868 0.014 0.000 1.094 135 T HN 1.870 nan 8.240 nan 0.000 0.515 136 S N 0.604 116.310 115.700 0.011 0.000 3.918 136 S HA 0.306 4.776 4.470 -0.001 0.000 0.653 136 S C 0.527 175.130 174.600 0.006 0.000 1.661 136 S CA 0.055 58.261 58.200 0.010 0.000 1.805 136 S CB -1.725 61.481 63.200 0.010 0.000 0.331 136 S HN 2.500 nan 8.310 nan 0.000 1.611 137 G N 0.045 108.848 108.800 0.005 0.000 2.384 137 G HA2 0.604 4.564 3.960 -0.001 0.000 0.113 137 G HA3 0.604 4.564 3.960 -0.001 0.000 0.113 137 G C 0.408 175.309 174.900 0.002 0.000 1.224 137 G CA 0.757 45.858 45.100 0.003 0.000 1.126 137 G HN 2.035 nan 8.290 nan 0.000 0.461 138 G N -1.063 107.737 108.800 -0.001 0.000 2.850 138 G HA2 0.495 4.455 3.960 -0.001 0.000 0.207 138 G HA3 0.495 4.455 3.960 -0.001 0.000 0.207 138 G C 0.629 175.526 174.900 -0.006 0.000 1.174 138 G CA 1.783 46.882 45.100 -0.002 0.000 0.844 138 G HN 1.578 nan 8.290 nan 0.000 0.635 139 T N -0.233 114.314 114.554 -0.011 0.000 2.841 139 T HA 0.703 5.052 4.350 -0.001 0.000 0.283 139 T C -0.909 173.774 174.700 -0.029 0.000 1.000 139 T CA 0.112 62.199 62.100 -0.022 0.000 0.977 139 T CB 1.588 70.443 68.868 -0.023 0.000 0.979 139 T HN 0.660 nan 8.240 nan 0.000 0.446 140 A N 2.611 125.402 122.820 -0.049 0.000 2.413 140 A HA 0.966 5.285 4.320 -0.001 0.000 0.307 140 A C -0.406 177.119 177.584 -0.099 0.000 1.087 140 A CA -0.687 51.315 52.037 -0.058 0.000 0.750 140 A CB 1.532 20.504 19.000 -0.048 0.000 1.296 140 A HN 1.366 nan 8.150 nan 0.000 0.423 141 A N 0.588 123.359 122.820 -0.082 0.000 2.350 141 A HA 0.850 5.169 4.320 -0.001 0.000 0.324 141 A C -0.646 176.875 177.584 -0.105 0.000 1.118 141 A CA -0.414 51.562 52.037 -0.101 0.000 0.783 141 A CB 0.627 19.605 19.000 -0.036 0.000 1.236 141 A HN 1.992 nan 8.150 nan 0.000 0.457 142 L N -0.830 120.295 121.223 -0.163 0.000 2.502 142 L HA 1.091 5.430 4.340 -0.001 0.000 0.253 142 L C 0.045 176.889 176.870 -0.043 0.000 1.070 142 L CA -0.095 54.688 54.840 -0.095 0.000 0.871 142 L CB 1.346 43.319 42.059 -0.144 0.000 1.487 142 L HN 1.397 nan 8.230 nan 0.000 0.408 143 G N -1.595 107.310 108.800 0.174 0.000 2.428 143 G HA2 0.534 4.493 3.960 -0.001 0.000 0.304 143 G HA3 0.534 4.493 3.960 -0.001 0.000 0.304 143 G C -2.099 173.087 174.900 0.477 0.000 1.303 143 G CA -0.355 45.009 45.100 0.441 0.000 0.825 143 G HN 0.789 nan 8.290 nan 0.000 0.484 144 c N -0.301 118.544 118.600 0.408 0.000 2.482 144 c HA 0.697 5.266 4.570 -0.001 0.000 0.317 144 c C -0.352 173.837 174.090 0.165 0.000 1.197 144 c CA -0.536 55.904 56.329 0.186 0.000 1.432 144 c CB 0.574 43.066 42.510 -0.031 0.000 2.062 144 c HN 0.777 nan 8.230 nan 0.000 0.471 145 L N 5.010 126.326 121.223 0.154 0.000 2.264 145 L HA 0.642 4.982 4.340 -0.001 0.000 0.289 145 L C -0.502 176.412 176.870 0.073 0.000 1.044 145 L CA 0.303 55.240 54.840 0.162 0.000 0.807 145 L CB 1.049 43.255 42.059 0.245 0.000 1.192 145 L HN 0.513 nan 8.230 nan 0.000 0.425 146 V N 5.995 125.960 119.914 0.085 0.000 2.277 146 V HA 0.395 4.514 4.120 -0.001 0.000 0.269 146 V C 0.097 176.300 176.094 0.181 0.000 1.036 146 V CA -0.636 61.689 62.300 0.042 0.000 0.821 146 V CB 0.587 32.407 31.823 -0.005 0.000 1.052 146 V HN 0.699 nan 8.190 nan 0.000 0.462 147 K N 3.100 123.568 120.400 0.114 0.000 2.221 147 K HA 0.437 4.756 4.320 -0.001 0.000 0.258 147 K C -0.848 175.843 176.600 0.153 0.000 0.944 147 K CA -0.459 55.929 56.287 0.167 0.000 0.823 147 K CB 0.952 33.587 32.500 0.225 0.000 1.113 147 K HN 0.641 nan 8.250 nan 0.000 0.431 148 D N 2.303 122.765 120.400 0.104 0.000 2.897 148 D HA -0.186 4.454 4.640 -0.001 0.000 0.250 148 D C -1.316 175.036 176.300 0.087 0.000 1.086 148 D CA 1.082 55.111 54.000 0.049 0.000 0.799 148 D CB -1.467 39.374 40.800 0.069 0.000 1.043 148 D HN 0.538 nan 8.370 nan 0.000 0.427 149 Y N -1.503 118.828 120.300 0.052 0.000 2.605 149 Y HA 0.837 5.387 4.550 -0.001 0.000 0.343 149 Y C -1.130 174.919 175.900 0.248 0.000 1.036 149 Y CA -1.647 56.441 58.100 -0.020 0.000 1.065 149 Y CB 1.710 39.957 38.460 -0.355 0.000 1.288 149 Y HN -0.024 nan 8.280 nan 0.000 0.481 150 F N 2.667 122.774 119.950 0.262 0.000 2.690 150 F HA 0.570 5.098 4.527 0.001 0.000 0.311 150 F C -2.875 173.177 175.800 0.419 0.000 1.111 150 F CA -1.871 56.334 58.000 0.341 0.000 1.003 150 F CB 2.149 41.259 39.000 0.183 0.000 1.283 150 F HN 0.436 nan 8.300 nan 0.000 0.442 151 P HA 0.182 nan 4.420 nan 0.000 0.329 151 P C -0.862 176.370 177.300 -0.113 0.000 1.319 151 P CA -0.022 62.568 63.100 -0.850 0.000 0.742 151 P CB 0.753 31.977 31.700 -0.792 0.000 1.564 152 E N -0.227 119.792 120.200 -0.302 0.000 2.345 152 E HA 0.310 4.660 4.350 -0.001 0.000 0.259 152 E C -1.879 174.648 176.600 -0.122 0.000 1.117 152 E CA -1.183 55.114 56.400 -0.171 0.000 0.913 152 E CB -0.325 29.174 29.700 -0.335 0.000 1.057 152 E HN 0.389 nan 8.360 nan 0.000 0.432 153 P HA 0.358 nan 4.420 nan 0.000 0.292 153 P C -1.007 176.259 177.300 -0.055 0.000 1.304 153 P CA -0.702 62.359 63.100 -0.065 0.000 0.848 153 P CB 1.135 32.794 31.700 -0.069 0.000 1.260 154 V N -0.841 119.006 119.914 -0.111 0.000 2.735 154 V HA 0.477 4.596 4.120 -0.001 0.000 0.310 154 V C -0.637 175.385 176.094 -0.120 0.000 1.061 154 V CA -0.324 61.862 62.300 -0.189 0.000 0.913 154 V CB 2.191 33.691 31.823 -0.539 0.000 1.005 154 V HN 0.558 nan 8.190 nan 0.000 0.428 155 T N 4.769 119.255 114.554 -0.112 0.000 2.794 155 T HA 0.675 5.025 4.350 -0.001 0.000 0.280 155 T C -0.981 173.658 174.700 -0.102 0.000 0.987 155 T CA -0.252 61.798 62.100 -0.083 0.000 0.993 155 T CB 1.278 70.103 68.868 -0.071 0.000 0.939 155 T HN 0.485 nan 8.240 nan 0.000 0.449 156 V N 3.875 123.740 119.914 -0.083 0.000 2.482 156 V HA 0.613 4.732 4.120 -0.001 0.000 0.295 156 V C -0.016 176.016 176.094 -0.104 0.000 1.026 156 V CA -0.898 61.324 62.300 -0.130 0.000 0.856 156 V CB 1.609 33.361 31.823 -0.117 0.000 1.001 156 V HN 0.989 nan 8.190 nan 0.000 0.424 157 S N 3.306 118.910 115.700 -0.161 0.000 2.689 157 S HA 0.834 5.303 4.470 -0.001 0.000 0.306 157 S C -1.505 172.978 174.600 -0.194 0.000 1.104 157 S CA -0.680 57.477 58.200 -0.071 0.000 0.973 157 S CB 1.942 65.125 63.200 -0.027 0.000 1.121 157 S HN 0.529 nan 8.310 nan 0.000 0.523 158 W N 0.674 121.984 121.300 0.016 0.000 2.656 158 W HA 0.502 5.157 4.660 -0.007 0.000 0.327 158 W C -0.301 176.245 176.519 0.045 0.000 1.041 158 W CA -0.298 57.071 57.345 0.040 0.000 1.229 158 W CB 1.016 30.505 29.460 0.049 0.000 1.397 158 W HN 0.833 nan 8.180 nan 0.000 0.479 159 N N 2.018 120.895 118.700 0.295 0.000 2.699 159 N HA -0.233 4.506 4.740 -0.001 0.000 0.256 159 N C 0.120 175.690 175.510 0.101 0.000 0.993 159 N CA 1.615 54.769 53.050 0.174 0.000 0.759 159 N CB -1.621 36.975 38.487 0.182 0.000 0.906 159 N HN 0.521 nan 8.380 nan 0.000 0.541 160 S N -2.262 113.473 115.700 0.058 0.000 3.521 160 S HA -0.144 4.325 4.470 -0.001 0.000 0.362 160 S C 1.456 176.079 174.600 0.038 0.000 1.044 160 S CA 1.909 60.124 58.200 0.026 0.000 1.091 160 S CB -1.516 61.691 63.200 0.012 0.000 0.908 160 S HN 1.551 nan 8.310 nan 0.000 0.473 161 G N -0.578 108.261 108.800 0.065 0.000 2.217 161 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.246 161 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.246 161 G C 0.852 175.792 174.900 0.067 0.000 0.990 161 G CA 0.805 45.942 45.100 0.062 0.000 0.627 161 G HN 1.641 nan 8.290 nan 0.000 0.522 162 A N -0.871 121.994 122.820 0.075 0.000 2.066 162 A HA 0.567 4.886 4.320 -0.001 0.000 0.218 162 A C 1.161 178.791 177.584 0.077 0.000 1.157 162 A CA 1.679 53.754 52.037 0.063 0.000 0.670 162 A CB 0.056 19.088 19.000 0.053 0.000 0.804 162 A HN 1.240 nan 8.150 nan 0.000 0.453 163 L N 0.943 122.239 121.223 0.122 0.000 2.295 163 L HA 0.449 4.788 4.340 -0.001 0.000 0.281 163 L C 0.877 177.801 176.870 0.090 0.000 1.018 163 L CA 0.761 55.667 54.840 0.110 0.000 0.841 163 L CB 1.368 43.528 42.059 0.169 0.000 1.218 163 L HN 0.265 nan 8.230 nan 0.000 0.424 164 T N -1.704 112.867 114.554 0.028 0.000 2.954 164 T HA 0.233 4.582 4.350 -0.001 0.000 0.252 164 T C 0.685 175.350 174.700 -0.059 0.000 0.983 164 T CA -0.009 62.094 62.100 0.005 0.000 0.941 164 T CB 0.032 68.908 68.868 0.013 0.000 1.141 164 T HN 0.398 nan 8.240 nan 0.000 0.500 165 S N 1.286 116.945 115.700 -0.068 0.000 2.474 165 S HA 0.539 5.008 4.470 -0.001 0.000 0.276 165 S C 1.392 175.895 174.600 -0.162 0.000 1.227 165 S CA 0.223 58.364 58.200 -0.097 0.000 1.050 165 S CB 0.596 63.760 63.200 -0.061 0.000 0.939 165 S HN 0.987 nan 8.310 nan 0.000 0.490 166 G N 2.125 110.790 108.800 -0.225 0.000 2.194 166 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 166 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 166 G C 0.069 174.672 174.900 -0.495 0.000 0.987 166 G CA -0.197 44.717 45.100 -0.310 0.000 0.635 166 G HN 0.685 nan 8.290 nan 0.000 0.520 167 V N 3.193 122.844 119.914 -0.438 0.000 2.455 167 V HA 0.463 4.583 4.120 -0.001 0.000 0.273 167 V C 0.060 175.867 176.094 -0.479 0.000 1.045 167 V CA -0.401 61.673 62.300 -0.377 0.000 0.976 167 V CB 1.069 32.805 31.823 -0.145 0.000 0.993 167 V HN 0.343 nan 8.190 nan 0.000 0.475 168 H N 2.591 121.586 119.070 -0.124 0.000 2.762 168 H HA 0.345 4.899 4.556 -0.002 0.000 0.310 168 H C -0.129 175.036 175.328 -0.272 0.000 1.004 168 H CA -0.460 55.412 56.048 -0.292 0.000 1.267 168 H CB 1.560 31.028 29.762 -0.490 0.000 1.437 168 H HN 0.513 nan 8.280 nan 0.000 0.498 169 T N 5.106 119.621 114.554 -0.064 0.000 2.733 169 T HA 0.247 4.597 4.350 -0.001 0.000 0.294 169 T C 0.486 175.147 174.700 -0.065 0.000 0.956 169 T CA -0.382 61.741 62.100 0.039 0.000 0.987 169 T CB -0.087 68.838 68.868 0.096 0.000 0.920 169 T HN 0.169 nan 8.240 nan 0.000 0.470 170 F N 3.627 123.658 119.950 0.135 0.000 2.380 170 F HA 0.368 4.899 4.527 0.007 0.000 0.325 170 F C -1.526 174.334 175.800 0.101 0.000 1.136 170 F CA -2.371 55.693 58.000 0.106 0.000 1.171 170 F CB -0.170 38.888 39.000 0.097 0.000 1.230 170 F HN 0.345 nan 8.300 nan 0.000 0.554 171 P HA 0.074 nan 4.420 nan 0.000 0.265 171 P C -0.896 176.539 177.300 0.226 0.000 1.187 171 P CA -0.149 63.073 63.100 0.203 0.000 0.766 171 P CB 0.289 32.092 31.700 0.171 0.000 0.820 172 A N 2.940 125.885 122.820 0.209 0.000 2.445 172 A HA 0.411 4.730 4.320 -0.001 0.000 0.242 172 A C 0.225 177.968 177.584 0.264 0.000 1.075 172 A CA -0.224 51.968 52.037 0.258 0.000 0.777 172 A CB -0.152 19.003 19.000 0.258 0.000 1.013 172 A HN 0.472 nan 8.150 nan 0.000 0.493 173 V N 1.419 121.468 119.914 0.225 0.000 2.581 173 V HA 0.596 4.715 4.120 -0.001 0.000 0.303 173 V C -0.025 176.117 176.094 0.080 0.000 1.041 173 V CA -0.992 61.397 62.300 0.147 0.000 0.907 173 V CB 1.424 33.291 31.823 0.073 0.000 0.994 173 V HN 0.795 nan 8.190 nan 0.000 0.442 174 L N 4.245 125.451 121.223 -0.027 0.000 2.283 174 L HA 0.393 4.733 4.340 -0.001 0.000 0.287 174 L C 0.557 177.324 176.870 -0.172 0.000 1.073 174 L CA -0.001 54.664 54.840 -0.291 0.000 0.822 174 L CB 1.096 42.977 42.059 -0.296 0.000 1.186 174 L HN 0.900 nan 8.230 nan 0.000 0.436 175 Q N 1.347 121.037 119.800 -0.183 0.000 2.396 175 Q HA 0.049 4.389 4.340 -0.001 0.000 0.221 175 Q C 1.194 177.119 176.000 -0.124 0.000 1.025 175 Q CA 0.066 55.800 55.803 -0.115 0.000 0.946 175 Q CB 0.805 29.489 28.738 -0.091 0.000 1.224 175 Q HN 0.749 nan 8.270 nan 0.000 0.539 176 S N -1.036 114.612 115.700 -0.086 0.000 2.555 176 S HA -0.094 4.375 4.470 -0.001 0.000 0.230 176 S C 1.452 175.998 174.600 -0.090 0.000 0.978 176 S CA 0.781 58.933 58.200 -0.080 0.000 0.934 176 S CB -0.181 62.986 63.200 -0.055 0.000 0.766 176 S HN 0.594 nan 8.310 nan 0.000 0.533 177 S N 0.490 116.130 115.700 -0.099 0.000 2.522 177 S HA 0.394 4.864 4.470 -0.001 0.000 0.227 177 S C 1.646 176.152 174.600 -0.156 0.000 0.986 177 S CA 0.333 58.470 58.200 -0.106 0.000 0.929 177 S CB -0.744 62.404 63.200 -0.085 0.000 0.769 177 S HN 1.424 nan 8.310 nan 0.000 0.529 178 G N 0.356 109.038 108.800 -0.197 0.000 2.136 178 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.242 178 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.242 178 G C -0.384 174.317 174.900 -0.333 0.000 0.989 178 G CA 0.110 45.042 45.100 -0.280 0.000 0.682 178 G HN 0.425 nan 8.290 nan 0.000 0.522 179 L N 0.051 121.115 121.223 -0.264 0.000 2.346 179 L HA 0.728 5.067 4.340 -0.001 0.000 0.274 179 L C 0.307 176.986 176.870 -0.317 0.000 1.007 179 L CA -2.003 52.722 54.840 -0.192 0.000 0.818 179 L CB 1.087 43.085 42.059 -0.102 0.000 1.284 179 L HN 0.152 nan 8.230 nan 0.000 0.424 180 Y N 0.861 120.952 120.300 -0.349 0.000 2.300 180 Y HA 0.525 5.076 4.550 0.001 0.000 0.328 180 Y C 0.738 176.321 175.900 -0.529 0.000 1.270 180 Y CA 0.247 58.025 58.100 -0.537 0.000 1.352 180 Y CB 1.497 39.436 38.460 -0.869 0.000 1.286 180 Y HN 0.545 nan 8.280 nan 0.000 0.536 181 S N 2.389 118.064 115.700 -0.041 0.000 2.572 181 S HA 0.724 5.193 4.470 -0.001 0.000 0.274 181 S C -1.629 173.098 174.600 0.212 0.000 1.150 181 S CA -0.706 57.557 58.200 0.104 0.000 0.944 181 S CB 0.286 63.530 63.200 0.074 0.000 1.071 181 S HN 0.571 nan 8.310 nan 0.000 0.479 182 L N 1.839 123.241 121.223 0.299 0.000 2.277 182 L HA 1.014 5.354 4.340 -0.001 0.000 0.254 182 L C -0.490 176.512 176.870 0.220 0.000 1.044 182 L CA -0.642 54.353 54.840 0.258 0.000 0.842 182 L CB 1.359 43.595 42.059 0.295 0.000 1.422 182 L HN 0.499 nan 8.230 nan 0.000 0.422 183 S N -0.315 115.534 115.700 0.249 0.000 2.536 183 S HA 0.812 5.281 4.470 -0.001 0.000 0.287 183 S C -1.225 173.618 174.600 0.404 0.000 1.101 183 S CA -0.285 58.072 58.200 0.261 0.000 0.950 183 S CB 1.425 64.720 63.200 0.159 0.000 1.056 183 S HN 1.047 nan 8.310 nan 0.000 0.481 184 S N 2.718 118.642 115.700 0.373 0.000 2.532 184 S HA 0.784 5.254 4.470 -0.001 0.000 0.299 184 S C -0.794 174.120 174.600 0.523 0.000 1.105 184 S CA -0.405 58.061 58.200 0.444 0.000 1.018 184 S CB 0.846 64.272 63.200 0.376 0.000 1.021 184 S HN 1.298 nan 8.310 nan 0.000 0.483 185 V N 2.160 122.317 119.914 0.405 0.000 3.102 185 V HA 1.005 5.124 4.120 -0.001 0.000 0.312 185 V C -0.805 175.205 176.094 -0.139 0.000 1.135 185 V CA -0.739 61.677 62.300 0.193 0.000 1.022 185 V CB 1.539 33.510 31.823 0.247 0.000 1.056 185 V HN 0.780 nan 8.190 nan 0.000 0.436 186 V N 2.093 121.777 119.914 -0.383 0.000 2.777 186 V HA 0.734 4.854 4.120 -0.001 0.000 0.306 186 V C -0.048 175.812 176.094 -0.389 0.000 1.112 186 V CA 0.518 62.504 62.300 -0.524 0.000 0.917 186 V CB 2.469 33.726 31.823 -0.943 0.000 1.018 186 V HN 1.460 nan 8.190 nan 0.000 0.426 187 T N 4.204 118.593 114.554 -0.274 0.000 2.889 187 T HA 0.796 5.146 4.350 -0.001 0.000 0.291 187 T C -0.269 174.291 174.700 -0.232 0.000 0.995 187 T CA -0.143 61.835 62.100 -0.204 0.000 1.092 187 T CB 1.336 70.142 68.868 -0.104 0.000 0.954 187 T HN 1.637 nan 8.240 nan 0.000 0.506 188 V N -1.260 118.529 119.914 -0.208 0.000 3.147 188 V HA 0.730 4.850 4.120 -0.001 0.000 0.306 188 V C -3.238 172.809 176.094 -0.079 0.000 1.209 188 V CA -3.223 58.978 62.300 -0.166 0.000 1.023 188 V CB 1.440 33.085 31.823 -0.296 0.000 1.059 188 V HN 0.628 nan 8.190 nan 0.000 0.435 189 P HA 0.238 nan 4.420 nan 0.000 0.265 189 P C 0.888 178.193 177.300 0.008 0.000 1.193 189 P CA 0.407 63.507 63.100 -0.001 0.000 0.765 189 P CB 0.847 32.559 31.700 0.019 0.000 0.823 190 S N 1.950 117.651 115.700 0.002 0.000 2.365 190 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 190 S C 1.915 176.532 174.600 0.028 0.000 1.039 190 S CA 2.079 60.285 58.200 0.010 0.000 1.033 190 S CB -0.892 62.311 63.200 0.005 0.000 0.887 190 S HN 0.713 nan 8.310 nan 0.000 0.447 191 S N 1.955 117.671 115.700 0.026 0.000 2.419 191 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 191 S C 1.892 176.517 174.600 0.042 0.000 1.016 191 S CA 1.277 59.494 58.200 0.029 0.000 0.974 191 S CB -0.667 62.545 63.200 0.020 0.000 0.786 191 S HN 0.613 nan 8.310 nan 0.000 0.492 192 S N 1.462 117.199 115.700 0.062 0.000 2.481 192 S HA 0.159 4.628 4.470 -0.001 0.000 0.231 192 S C 0.653 175.331 174.600 0.131 0.000 0.996 192 S CA -0.315 57.940 58.200 0.092 0.000 0.942 192 S CB -0.928 62.354 63.200 0.137 0.000 0.768 192 S HN 0.545 nan 8.310 nan 0.000 0.520 193 L N 1.885 123.188 121.223 0.133 0.000 2.499 193 L HA 0.425 4.765 4.340 -0.001 0.000 0.273 193 L C 1.792 178.713 176.870 0.086 0.000 1.195 193 L CA 0.493 55.421 54.840 0.146 0.000 0.882 193 L CB -0.071 42.048 42.059 0.101 0.000 1.133 193 L HN 0.488 nan 8.230 nan 0.000 0.483 194 G N 1.745 110.593 108.800 0.079 0.000 2.900 194 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.223 194 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.223 194 G C 0.970 175.875 174.900 0.009 0.000 1.293 194 G CA 0.595 45.719 45.100 0.040 0.000 0.792 194 G HN 0.684 nan 8.290 nan 0.000 0.527 195 T N -1.302 113.256 114.554 0.006 0.000 3.113 195 T HA 0.430 4.779 4.350 -0.001 0.000 0.256 195 T C 0.824 175.489 174.700 -0.059 0.000 1.131 195 T CA 1.539 63.629 62.100 -0.017 0.000 1.074 195 T CB 0.366 69.231 68.868 -0.004 0.000 0.944 195 T HN 0.480 nan 8.240 nan 0.000 0.516 196 Q N 2.357 122.097 119.800 -0.099 0.000 2.321 196 Q HA 0.368 4.707 4.340 -0.001 0.000 0.270 196 Q C -0.609 175.130 176.000 -0.435 0.000 1.032 196 Q CA -0.311 55.319 55.803 -0.288 0.000 0.784 196 Q CB 2.278 30.798 28.738 -0.363 0.000 1.264 196 Q HN 0.530 nan 8.270 nan 0.000 0.448 197 T N -0.221 114.094 114.554 -0.398 0.000 2.909 197 T HA 0.595 4.945 4.350 -0.001 0.000 0.286 197 T C -0.648 173.768 174.700 -0.473 0.000 1.002 197 T CA -0.210 61.718 62.100 -0.286 0.000 1.074 197 T CB 0.423 69.231 68.868 -0.099 0.000 0.984 197 T HN 0.328 nan 8.240 nan 0.000 0.495 198 Y N 2.083 122.458 120.300 0.126 0.000 2.326 198 Y HA 0.608 5.156 4.550 -0.003 0.000 0.329 198 Y C -0.398 175.680 175.900 0.297 0.000 0.973 198 Y CA -1.334 56.905 58.100 0.231 0.000 1.162 198 Y CB 1.244 39.827 38.460 0.205 0.000 1.147 198 Y HN 0.572 nan 8.280 nan 0.000 0.456 199 I N 3.942 124.742 120.570 0.385 0.000 2.378 199 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 199 I C -0.308 175.793 176.117 -0.027 0.000 0.992 199 I CA -0.693 60.705 61.300 0.163 0.000 1.154 199 I CB 1.068 39.105 38.000 0.061 0.000 1.315 199 I HN 0.744 nan 8.210 nan 0.000 0.448 200 c N 3.767 122.101 118.600 -0.443 0.000 2.350 200 c HA 0.675 5.245 4.570 -0.001 0.000 0.348 200 c C -0.250 173.558 174.090 -0.471 0.000 1.260 200 c CA -0.790 54.961 56.329 -0.964 0.000 1.966 200 c CB -0.397 41.233 42.510 -1.466 0.000 2.380 200 c HN 0.825 nan 8.230 nan 0.000 0.535 201 N N 2.272 120.728 118.700 -0.408 0.000 2.476 201 N HA 0.574 5.314 4.740 -0.001 0.000 0.257 201 N C -1.037 174.337 175.510 -0.228 0.000 0.970 201 N CA -0.442 52.468 53.050 -0.233 0.000 0.938 201 N CB 1.798 40.194 38.487 -0.152 0.000 1.144 201 N HN 0.649 nan 8.380 nan 0.000 0.500 202 V N 2.213 122.012 119.914 -0.191 0.000 2.459 202 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 202 V C -0.402 175.616 176.094 -0.126 0.000 1.029 202 V CA -0.703 61.493 62.300 -0.174 0.000 0.874 202 V CB 1.457 33.168 31.823 -0.186 0.000 0.985 202 V HN 0.670 nan 8.190 nan 0.000 0.438 203 N N 2.397 121.029 118.700 -0.114 0.000 2.352 203 N HA 0.357 5.096 4.740 -0.001 0.000 0.291 203 N C -1.424 174.050 175.510 -0.061 0.000 1.040 203 N CA -0.529 52.473 53.050 -0.080 0.000 0.864 203 N CB 1.595 40.036 38.487 -0.078 0.000 1.440 203 N HN 0.820 nan 8.380 nan 0.000 0.483 204 H N 2.242 121.219 119.070 -0.155 0.000 2.791 204 H HA 0.380 4.935 4.556 -0.002 0.000 0.272 204 H C 0.367 175.635 175.328 -0.100 0.000 1.188 204 H CA -0.317 55.632 56.048 -0.166 0.000 1.436 204 H CB 0.732 30.376 29.762 -0.195 0.000 1.467 204 H HN 0.486 nan 8.280 nan 0.000 0.500 205 K N 3.492 123.698 120.400 -0.324 0.000 2.148 205 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 205 K C -0.925 175.500 176.600 -0.292 0.000 1.050 205 K CA 1.063 57.206 56.287 -0.241 0.000 0.942 205 K CB -0.478 31.921 32.500 -0.168 0.000 0.724 205 K HN 0.477 nan 8.250 nan 0.000 0.446 206 P HA -0.185 nan 4.420 nan 0.000 0.216 206 P C 1.050 178.248 177.300 -0.170 0.000 1.150 206 P CA 1.581 64.476 63.100 -0.341 0.000 0.843 206 P CB 0.083 31.521 31.700 -0.436 0.000 0.787 207 S N -3.758 111.863 115.700 -0.131 0.000 2.539 207 S HA 0.176 4.645 4.470 -0.001 0.000 0.221 207 S C 0.558 175.183 174.600 0.042 0.000 0.987 207 S CA -0.150 58.097 58.200 0.079 0.000 0.929 207 S CB -0.853 62.514 63.200 0.277 0.000 0.832 207 S HN -0.049 nan 8.310 nan 0.000 0.492 208 N N 1.022 119.711 118.700 -0.020 0.000 2.754 208 N HA -0.120 4.619 4.740 -0.001 0.000 0.248 208 N C -1.171 174.343 175.510 0.006 0.000 1.093 208 N CA 1.209 54.248 53.050 -0.017 0.000 0.699 208 N CB -1.923 36.556 38.487 -0.013 0.000 1.016 208 N HN 0.532 nan 8.380 nan 0.000 0.552 209 T N 0.642 115.218 114.554 0.037 0.000 2.743 209 T HA 0.354 4.704 4.350 -0.001 0.000 0.292 209 T C 0.275 174.970 174.700 -0.008 0.000 0.972 209 T CA -0.342 61.774 62.100 0.027 0.000 0.967 209 T CB 1.658 70.558 68.868 0.053 0.000 0.926 209 T HN 0.083 nan 8.240 nan 0.000 0.459 210 K N 2.880 123.263 120.400 -0.029 0.000 2.463 210 K HA 0.662 4.981 4.320 -0.001 0.000 0.255 210 K C -1.576 174.989 176.600 -0.058 0.000 0.942 210 K CA -0.643 55.615 56.287 -0.048 0.000 0.814 210 K CB 1.394 33.869 32.500 -0.042 0.000 1.122 210 K HN 0.346 nan 8.250 nan 0.000 0.425 211 V N 3.643 123.509 119.914 -0.080 0.000 2.623 211 V HA 0.240 4.359 4.120 -0.001 0.000 0.304 211 V C -1.253 174.779 176.094 -0.103 0.000 1.054 211 V CA -1.030 61.218 62.300 -0.087 0.000 0.882 211 V CB 2.008 33.768 31.823 -0.104 0.000 1.002 211 V HN 0.759 nan 8.190 nan 0.000 0.424 212 D N 4.175 124.526 120.400 -0.081 0.000 2.373 212 D HA 0.377 5.017 4.640 -0.001 0.000 0.227 212 D C -0.283 175.977 176.300 -0.067 0.000 1.091 212 D CA -0.474 53.476 54.000 -0.083 0.000 0.840 212 D CB 2.225 42.992 40.800 -0.055 0.000 1.060 212 D HN 0.411 nan 8.370 nan 0.000 0.502 213 K N 2.099 122.446 120.400 -0.088 0.000 2.307 213 K HA 0.189 4.508 4.320 -0.001 0.000 0.263 213 K C -0.450 176.155 176.600 0.007 0.000 0.973 213 K CA -0.738 55.523 56.287 -0.044 0.000 0.846 213 K CB 1.200 33.662 32.500 -0.063 0.000 1.100 213 K HN 0.007 nan 8.250 nan 0.000 0.438 214 K N 3.688 124.118 120.400 0.049 0.000 2.322 214 K HA 0.231 4.550 4.320 -0.001 0.000 0.283 214 K C -1.043 175.643 176.600 0.144 0.000 1.042 214 K CA -0.444 55.905 56.287 0.103 0.000 0.958 214 K CB 0.714 33.261 32.500 0.080 0.000 0.984 214 K HN 0.462 nan 8.250 nan 0.000 0.473 215 V N 4.760 124.810 119.914 0.227 0.000 2.448 215 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 215 V C -0.263 175.967 176.094 0.226 0.000 1.025 215 V CA -0.620 61.822 62.300 0.237 0.000 0.859 215 V CB 1.572 33.590 31.823 0.326 0.000 0.988 215 V HN 0.822 nan 8.190 nan 0.000 0.431 216 E N 3.802 124.098 120.200 0.161 0.000 2.445 216 E HA 0.519 4.869 4.350 -0.001 0.000 0.279 216 E C -2.783 173.876 176.600 0.098 0.000 1.018 216 E CA -1.646 54.837 56.400 0.137 0.000 0.816 216 E CB 2.865 32.633 29.700 0.114 0.000 1.356 216 E HN 0.393 nan 8.360 nan 0.000 0.462 217 P HA 0.190 nan 4.420 nan 0.000 0.275 217 P C -0.614 176.717 177.300 0.052 0.000 1.266 217 P CA -0.066 63.069 63.100 0.059 0.000 0.793 217 P CB 0.692 32.423 31.700 0.051 0.000 1.074 218 K N -2.135 118.290 120.400 0.041 0.000 2.054 218 K HA 0.540 4.860 4.320 -0.001 0.000 0.248 218 K C 1.200 177.816 176.600 0.027 0.000 1.019 218 K CA -0.643 55.664 56.287 0.034 0.000 0.855 218 K CB -0.107 32.414 32.500 0.035 0.000 1.473 218 K HN 0.071 nan 8.250 nan 0.000 0.483 219 S N -0.841 114.873 115.700 0.022 0.000 2.344 219 S HA -0.067 4.402 4.470 -0.001 0.000 0.217 219 S C 0.794 175.403 174.600 0.015 0.000 1.033 219 S CA 0.871 59.081 58.200 0.018 0.000 1.017 219 S CB -0.284 62.925 63.200 0.015 0.000 0.941 219 S HN 0.530 nan 8.310 nan 0.000 0.430 220 C N 0.000 119.308 119.300 0.014 0.000 2.653 220 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 220 C CA 0.000 59.025 59.018 0.011 0.000 1.963 220 C CB 0.000 27.745 27.740 0.008 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568