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 3ohk_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.107 176.300 -0.321 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 K N 1.163 121.098 120.400 -0.775 0.000 5.269 2 K HA -0.081 4.239 4.320 0.000 0.000 0.389 2 K C 0.850 176.944 176.600 -0.845 0.000 0.851 2 K CA 0.949 56.571 56.287 -1.110 0.000 1.052 2 K CB -1.048 31.107 32.500 -0.575 0.000 1.961 2 K HN 0.563 nan 8.250 nan 0.000 0.344 3 G N 1.459 109.568 108.800 -1.153 0.000 2.509 3 G HA2 0.712 4.672 3.960 0.000 0.000 0.269 3 G HA3 0.712 4.672 3.960 0.000 0.000 0.269 3 G C -0.307 174.561 174.900 -0.055 0.000 1.416 3 G CA -0.127 44.813 45.100 -0.268 0.000 1.052 3 G HN 0.661 nan 8.290 nan 0.000 0.542 4 I N -1.657 118.963 120.570 0.083 0.000 2.373 4 I HA 0.009 4.179 4.170 0.000 0.000 0.313 4 I C -0.734 175.436 176.117 0.088 0.000 2.314 4 I CA -0.398 60.985 61.300 0.138 0.000 1.135 4 I CB -0.408 37.717 38.000 0.208 0.000 1.990 4 I HN 0.476 nan 8.210 nan 0.000 0.589 5 L N 6.472 127.742 121.223 0.077 0.000 2.456 5 L HA 0.977 5.317 4.340 0.000 0.000 0.257 5 L C 0.955 177.622 176.870 -0.338 0.000 1.162 5 L CA 0.082 54.833 54.840 -0.150 0.000 0.808 5 L CB 1.051 43.001 42.059 -0.181 0.000 1.136 5 L HN 0.868 nan 8.230 nan 0.000 0.466 6 G N -0.239 108.151 108.800 -0.683 0.000 2.368 6 G HA2 0.394 4.354 3.960 0.000 0.000 0.293 6 G HA3 0.394 4.354 3.960 0.000 0.000 0.293 6 G C -2.038 172.591 174.900 -0.451 0.000 1.467 6 G CA -0.454 44.282 45.100 -0.607 0.000 0.804 6 G HN 0.480 nan 8.290 nan 0.000 0.535 7 V N 0.018 119.812 119.914 -0.200 0.000 2.435 7 V HA 0.779 4.899 4.120 0.000 0.000 0.290 7 V C 0.423 176.490 176.094 -0.044 0.000 1.030 7 V CA -0.875 61.368 62.300 -0.095 0.000 0.881 7 V CB 1.329 33.154 31.823 0.003 0.000 0.983 7 V HN 0.958 nan 8.190 nan 0.000 0.445 8 K N 4.832 125.199 120.400 -0.055 0.000 2.402 8 K HA 0.205 4.525 4.320 0.000 0.000 0.285 8 K C 0.640 177.227 176.600 -0.022 0.000 1.054 8 K CA 0.541 56.803 56.287 -0.041 0.000 1.001 8 K CB 1.381 33.852 32.500 -0.049 0.000 0.946 8 K HN 0.872 nan 8.250 nan 0.000 0.473 9 V N 2.285 122.191 119.914 -0.013 0.000 2.685 9 V HA 0.389 4.509 4.120 0.000 0.000 0.244 9 V C 0.652 176.740 176.094 -0.010 0.000 1.054 9 V CA 1.525 63.823 62.300 -0.004 0.000 1.076 9 V CB -0.404 31.424 31.823 0.008 0.000 0.725 9 V HN 1.009 nan 8.190 nan 0.000 0.467 10 G N 0.278 109.067 108.800 -0.018 0.000 2.341 10 G HA2 0.391 4.351 3.960 0.000 0.000 0.293 10 G HA3 0.391 4.351 3.960 0.000 0.000 0.293 10 G C -1.088 173.797 174.900 -0.026 0.000 1.298 10 G CA -0.442 44.646 45.100 -0.021 0.000 0.868 10 G HN 0.914 nan 8.290 nan 0.000 0.540 11 M N -0.901 118.682 119.600 -0.028 0.000 2.727 11 M HA 0.954 5.434 4.480 0.000 0.000 0.300 11 M C -0.030 176.250 176.300 -0.033 0.000 1.246 11 M CA -0.695 54.585 55.300 -0.034 0.000 0.835 11 M CB 2.186 34.761 32.600 -0.041 0.000 1.755 11 M HN 1.099 nan 8.290 nan 0.000 0.473 12 T N -1.449 113.079 114.554 -0.043 0.000 2.637 12 T HA 0.656 5.006 4.350 0.000 0.000 0.303 12 T C -1.172 173.480 174.700 -0.080 0.000 1.288 12 T CA -1.303 60.767 62.100 -0.049 0.000 1.040 12 T CB 1.482 70.328 68.868 -0.036 0.000 1.644 12 T HN 1.028 nan 8.240 nan 0.000 0.480 13 R N -0.043 120.390 120.500 -0.111 0.000 2.888 13 R HA 0.923 5.263 4.340 0.000 0.000 0.266 13 R C -0.645 175.511 176.300 -0.241 0.000 1.020 13 R CA -1.151 54.830 56.100 -0.198 0.000 0.963 13 R CB 1.588 31.726 30.300 -0.270 0.000 1.197 13 R HN 0.914 nan 8.270 nan 0.000 0.481 14 I N -2.789 117.590 120.570 -0.319 0.000 3.516 14 I HA 0.692 4.862 4.170 0.000 0.000 0.302 14 I C -1.373 174.437 176.117 -0.512 0.000 1.143 14 I CA -1.480 59.664 61.300 -0.259 0.000 1.003 14 I CB 1.937 39.898 38.000 -0.065 0.000 1.347 14 I HN 0.461 nan 8.210 nan 0.000 0.486 15 F N 0.318 120.266 119.950 -0.003 0.000 2.551 15 F HA 0.674 5.201 4.527 0.000 0.000 0.316 15 F C -0.184 175.615 175.800 -0.002 0.000 1.089 15 F CA -0.533 57.465 58.000 -0.003 0.000 0.915 15 F CB 2.072 41.071 39.000 -0.002 0.000 1.186 15 F HN 0.233 nan 8.300 nan 0.000 0.456 16 R N 1.934 122.532 120.500 0.163 0.000 2.483 16 R HA 0.248 4.588 4.340 0.000 0.000 0.303 16 R C -0.483 175.866 176.300 0.082 0.000 0.987 16 R CA -0.486 55.669 56.100 0.092 0.000 0.881 16 R CB 1.679 32.004 30.300 0.043 0.000 1.177 16 R HN 0.873 nan 8.270 nan 0.000 0.451 17 D N 1.278 121.718 120.400 0.066 0.000 4.578 17 D HA -0.276 4.364 4.640 0.000 0.000 0.244 17 D C -0.301 176.036 176.300 0.062 0.000 0.702 17 D CA 2.317 56.347 54.000 0.050 0.000 1.778 17 D CB -0.361 40.461 40.800 0.037 0.000 1.050 17 D HN 0.641 nan 8.370 nan 0.000 0.397 18 D N -0.648 119.799 120.400 0.078 0.000 3.404 18 D HA 0.224 4.864 4.640 0.000 0.000 0.329 18 D C -0.695 175.684 176.300 0.132 0.000 1.421 18 D CA -0.148 53.910 54.000 0.097 0.000 0.742 18 D CB 0.245 41.075 40.800 0.050 0.000 1.290 18 D HN 0.558 nan 8.370 nan 0.000 0.600 19 R N -1.231 119.367 120.500 0.163 0.000 2.836 19 R HA 0.906 5.246 4.340 0.000 0.000 0.269 19 R C -1.045 175.303 176.300 0.080 0.000 1.010 19 R CA -1.095 55.081 56.100 0.126 0.000 0.930 19 R CB 1.394 31.723 30.300 0.049 0.000 1.218 19 R HN -0.082 nan 8.270 nan 0.000 0.473 20 A N 1.192 123.975 122.820 -0.062 0.000 2.292 20 A HA 0.546 4.866 4.320 0.000 0.000 0.319 20 A C -0.265 177.176 177.584 -0.238 0.000 1.206 20 A CA -0.683 51.135 52.037 -0.365 0.000 0.835 20 A CB 1.309 20.087 19.000 -0.370 0.000 1.164 20 A HN 0.770 nan 8.150 nan 0.000 0.505 21 V N 1.197 120.949 119.914 -0.270 0.000 2.444 21 V HA 0.660 4.780 4.120 0.000 0.000 0.294 21 V C -2.840 173.159 176.094 -0.157 0.000 1.022 21 V CA -2.562 59.642 62.300 -0.161 0.000 0.850 21 V CB 1.582 33.341 31.823 -0.107 0.000 0.992 21 V HN 0.679 nan 8.190 nan 0.000 0.426 22 P HA 0.158 nan 4.420 nan 0.000 0.260 22 P C -0.319 176.931 177.300 -0.083 0.000 1.207 22 P CA 0.404 63.446 63.100 -0.097 0.000 0.780 22 P CB 0.789 32.445 31.700 -0.075 0.000 0.789 23 V N 1.537 121.402 119.914 -0.082 0.000 2.555 23 V HA 0.600 4.720 4.120 0.000 0.000 0.302 23 V C 0.391 176.450 176.094 -0.058 0.000 1.038 23 V CA -0.704 61.556 62.300 -0.068 0.000 0.887 23 V CB 1.671 33.456 31.823 -0.064 0.000 0.991 23 V HN 0.485 nan 8.190 nan 0.000 0.434 24 T N 3.308 117.829 114.554 -0.056 0.000 2.794 24 T HA 0.581 4.931 4.350 0.000 0.000 0.280 24 T C -0.511 174.161 174.700 -0.047 0.000 0.987 24 T CA -0.318 61.752 62.100 -0.049 0.000 0.993 24 T CB 1.198 70.035 68.868 -0.052 0.000 0.939 24 T HN 0.624 nan 8.240 nan 0.000 0.449 25 V N 7.188 127.081 119.914 -0.035 0.000 2.432 25 V HA 0.385 4.505 4.120 0.000 0.000 0.271 25 V C 0.174 176.254 176.094 -0.024 0.000 1.046 25 V CA -0.757 61.527 62.300 -0.026 0.000 0.945 25 V CB 0.608 32.423 31.823 -0.014 0.000 0.992 25 V HN 0.733 nan 8.190 nan 0.000 0.471 26 I N 5.655 126.209 120.570 -0.026 0.000 2.412 26 I HA 0.355 4.525 4.170 0.000 0.000 0.296 26 I C -0.158 175.969 176.117 0.017 0.000 0.987 26 I CA -0.711 60.577 61.300 -0.019 0.000 1.180 26 I CB 1.711 39.684 38.000 -0.046 0.000 1.340 26 I HN 0.464 nan 8.210 nan 0.000 0.455 27 L N 6.080 127.331 121.223 0.046 0.000 2.302 27 L HA 0.441 4.781 4.340 0.000 0.000 0.285 27 L C 0.599 177.579 176.870 0.182 0.000 1.090 27 L CA -0.030 54.874 54.840 0.106 0.000 0.866 27 L CB 0.680 42.816 42.059 0.129 0.000 1.244 27 L HN 0.730 nan 8.230 nan 0.000 0.435 28 A N 4.794 127.714 122.820 0.167 0.000 3.126 28 A HA 0.553 4.873 4.320 0.000 0.000 0.268 28 A C 0.912 178.676 177.584 0.300 0.000 1.605 28 A CA -0.025 52.157 52.037 0.240 0.000 1.305 28 A CB -0.936 18.170 19.000 0.178 0.000 1.160 28 A HN 0.754 nan 8.150 nan 0.000 0.609 29 G N 1.414 110.447 108.800 0.388 0.000 2.720 29 G HA2 0.337 4.297 3.960 0.000 0.000 0.237 29 G HA3 0.337 4.297 3.960 0.000 0.000 0.237 29 G C -2.551 172.356 174.900 0.013 0.000 1.239 29 G CA -0.790 44.346 45.100 0.060 0.000 0.847 29 G HN 0.399 nan 8.290 nan 0.000 0.593 30 P HA 0.110 nan 4.420 nan 0.000 0.260 30 P C -0.374 176.880 177.300 -0.077 0.000 1.185 30 P CA 0.078 63.147 63.100 -0.051 0.000 0.763 30 P CB 0.345 32.001 31.700 -0.072 0.000 0.776 31 C N 7.743 127.055 119.300 0.019 0.000 2.251 31 C HA 0.347 4.807 4.460 0.000 0.000 0.323 31 C C -2.104 172.886 174.990 -0.001 0.000 1.241 31 C CA -1.756 57.291 59.018 0.048 0.000 1.601 31 C CB 0.616 28.457 27.740 0.168 0.000 2.251 31 C HN 0.484 nan 8.230 nan 0.000 0.488 32 P HA 0.071 nan 4.420 nan 0.000 0.267 32 P C -0.200 177.021 177.300 -0.131 0.000 1.205 32 P CA 0.144 63.186 63.100 -0.098 0.000 0.765 32 P CB 0.537 32.177 31.700 -0.099 0.000 0.828 33 V N 5.486 125.267 119.914 -0.221 0.000 2.432 33 V HA 0.177 4.297 4.120 0.000 0.000 0.271 33 V C 0.789 176.562 176.094 -0.535 0.000 1.046 33 V CA 0.244 62.373 62.300 -0.285 0.000 0.945 33 V CB 0.935 32.589 31.823 -0.282 0.000 0.992 33 V HN 0.450 nan 8.190 nan 0.000 0.471 34 V N 4.518 124.220 119.914 -0.354 0.000 3.645 34 V HA 0.485 4.605 4.120 0.000 0.000 0.275 34 V C 0.174 176.198 176.094 -0.116 0.000 1.356 34 V CA 1.133 63.231 62.300 -0.337 0.000 1.051 34 V CB -0.230 31.530 31.823 -0.105 0.000 0.828 34 V HN 1.020 nan 8.190 nan 0.000 0.441 35 Q N 0.464 120.219 119.800 -0.075 0.000 2.522 35 Q HA 0.567 4.907 4.340 0.000 0.000 0.285 35 Q C -1.492 174.511 176.000 0.005 0.000 0.982 35 Q CA -0.808 55.031 55.803 0.060 0.000 0.805 35 Q CB 2.228 31.024 28.738 0.096 0.000 1.457 35 Q HN 0.492 nan 8.270 nan 0.000 0.394 36 R N 1.283 121.799 120.500 0.027 0.000 2.744 36 R HA 0.559 4.899 4.340 0.000 0.000 0.279 36 R C -0.860 175.388 176.300 -0.086 0.000 0.977 36 R CA -0.831 55.242 56.100 -0.045 0.000 0.906 36 R CB 1.880 32.164 30.300 -0.026 0.000 1.197 36 R HN 0.480 nan 8.270 nan 0.000 0.463 37 R N 1.652 122.042 120.500 -0.183 0.000 3.057 37 R HA 0.191 4.531 4.340 0.000 0.000 0.291 37 R C -0.651 175.471 176.300 -0.298 0.000 1.394 37 R CA -0.392 55.523 56.100 -0.308 0.000 1.630 37 R CB 1.123 31.050 30.300 -0.621 0.000 1.268 37 R HN 0.536 nan 8.270 nan 0.000 0.621 38 T N 3.643 118.104 114.554 -0.156 0.000 2.933 38 T HA -0.003 4.347 4.350 0.000 0.000 0.306 38 T C -1.150 173.497 174.700 -0.087 0.000 1.045 38 T CA -0.748 61.290 62.100 -0.104 0.000 1.143 38 T CB 0.690 69.523 68.868 -0.058 0.000 1.003 38 T HN 0.201 nan 8.240 nan 0.000 0.540 39 P HA -0.169 nan 4.420 nan 0.000 0.217 39 P C 1.156 178.459 177.300 0.005 0.000 1.151 39 P CA 1.345 64.443 63.100 -0.003 0.000 0.849 39 P CB 0.214 31.918 31.700 0.007 0.000 0.787 40 E N -0.131 120.065 120.200 -0.007 0.000 2.150 40 E HA -0.141 4.209 4.350 0.000 0.000 0.193 40 E C 1.882 178.484 176.600 0.003 0.000 0.985 40 E CA 1.036 57.435 56.400 -0.000 0.000 0.814 40 E CB -0.147 29.549 29.700 -0.007 0.000 0.752 40 E HN 0.413 nan 8.360 nan 0.000 0.466 41 K N 0.510 120.906 120.400 -0.006 0.000 2.118 41 K HA 0.030 4.350 4.320 0.000 0.000 0.214 41 K C 1.654 178.267 176.600 0.021 0.000 1.023 41 K CA 0.817 57.105 56.287 0.002 0.000 0.948 41 K CB 0.186 32.678 32.500 -0.013 0.000 0.851 41 K HN -0.046 nan 8.250 nan 0.000 0.455 42 D N -0.237 120.166 120.400 0.005 0.000 2.348 42 D HA 0.025 4.665 4.640 0.000 0.000 0.211 42 D C 0.542 176.955 176.300 0.188 0.000 0.998 42 D CA 0.792 54.841 54.000 0.082 0.000 0.873 42 D CB 0.620 41.420 40.800 0.001 0.000 0.925 42 D HN 0.554 nan 8.370 nan 0.000 0.524 43 G N 1.651 110.509 108.800 0.097 0.000 2.198 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 43 G C 0.399 175.451 174.900 0.253 0.000 1.042 43 G CA 0.947 46.130 45.100 0.137 0.000 0.791 43 G HN 0.529 nan 8.290 nan 0.000 0.502 44 Y N -4.422 115.887 120.300 0.015 0.000 2.506 44 Y HA 0.391 4.941 4.550 0.000 0.000 0.290 44 Y C 0.658 176.569 175.900 0.018 0.000 1.003 44 Y CA 0.431 58.542 58.100 0.017 0.000 1.082 44 Y CB -0.228 38.243 38.460 0.019 0.000 1.399 44 Y HN 0.855 nan 8.280 nan 0.000 0.586 45 T N 1.318 115.701 114.554 -0.286 0.000 1.969 45 T HA 0.318 4.668 4.350 0.000 0.000 0.592 45 T C -0.405 174.203 174.700 -0.153 0.000 0.903 45 T CA 0.684 62.672 62.100 -0.186 0.000 3.149 45 T CB -1.641 67.200 68.868 -0.045 0.000 1.870 45 T HN 1.515 nan 8.240 nan 0.000 0.458 46 A N 2.539 125.222 122.820 -0.229 0.000 2.601 46 A HA 0.869 5.189 4.320 0.000 0.000 0.291 46 A C -0.722 176.801 177.584 -0.101 0.000 1.075 46 A CA -0.613 51.378 52.037 -0.077 0.000 0.671 46 A CB 1.458 20.491 19.000 0.054 0.000 1.277 46 A HN 1.409 nan 8.150 nan 0.000 0.417 47 V N -0.365 119.524 119.914 -0.042 0.000 2.483 47 V HA 0.649 4.769 4.120 0.000 0.000 0.295 47 V C 0.072 176.170 176.094 0.007 0.000 1.035 47 V CA -0.587 61.672 62.300 -0.068 0.000 0.896 47 V CB 1.319 33.066 31.823 -0.126 0.000 0.986 47 V HN 0.913 nan 8.190 nan 0.000 0.447 48 Q N 3.758 123.550 119.800 -0.013 0.000 2.441 48 Q HA 0.366 4.706 4.340 0.000 0.000 0.234 48 Q C -1.195 174.803 176.000 -0.002 0.000 1.078 48 Q CA -0.557 55.256 55.803 0.016 0.000 0.907 48 Q CB 0.734 29.485 28.738 0.022 0.000 1.269 48 Q HN 0.638 nan 8.270 nan 0.000 0.502 49 L N 3.498 124.747 121.223 0.043 0.000 2.319 49 L HA 0.454 4.794 4.340 0.000 0.000 0.280 49 L C 0.867 177.782 176.870 0.075 0.000 1.099 49 L CA 0.348 55.223 54.840 0.058 0.000 0.828 49 L CB 0.617 42.749 42.059 0.121 0.000 1.150 49 L HN 0.705 nan 8.230 nan 0.000 0.442 50 G N 2.272 111.104 108.800 0.053 0.000 2.504 50 G HA2 0.422 4.382 3.960 0.000 0.000 0.288 50 G HA3 0.422 4.382 3.960 0.000 0.000 0.288 50 G C -0.714 174.286 174.900 0.167 0.000 1.182 50 G CA -0.194 44.954 45.100 0.080 0.000 0.894 50 G HN 0.501 nan 8.290 nan 0.000 0.521 51 F N -0.492 119.461 119.950 0.004 0.000 3.255 51 F HA 0.590 5.117 4.527 0.000 0.000 0.204 51 F C 0.664 176.468 175.800 0.006 0.000 1.613 51 F CA -0.969 57.036 58.000 0.008 0.000 0.925 51 F CB 0.012 39.020 39.000 0.013 0.000 1.893 51 F HN 0.297 nan 8.300 nan 0.000 0.306 52 L N 2.581 123.754 121.223 -0.084 0.000 2.558 52 L HA -0.038 4.302 4.340 0.000 0.000 0.301 52 L C -2.015 174.794 176.870 -0.102 0.000 1.267 52 L CA -0.488 54.234 54.840 -0.197 0.000 0.854 52 L CB -0.148 41.982 42.059 0.119 0.000 1.103 52 L HN 0.345 nan 8.230 nan 0.000 0.522 53 P HA 0.075 nan 4.420 nan 0.000 0.320 53 P C -1.490 175.791 177.300 -0.031 0.000 1.341 53 P CA -0.502 62.555 63.100 -0.072 0.000 0.837 53 P CB 0.042 31.687 31.700 -0.090 0.000 2.074 54 Q N 0.412 120.195 119.800 -0.028 0.000 3.267 54 Q HA -0.211 4.129 4.340 0.000 0.000 0.256 54 Q C -1.344 174.654 176.000 -0.003 0.000 1.626 54 Q CA 1.064 56.859 55.803 -0.013 0.000 0.600 54 Q CB -1.799 26.932 28.738 -0.011 0.000 1.039 54 Q HN 0.299 nan 8.270 nan 0.000 0.480 55 N N 4.012 122.712 118.700 0.000 0.000 2.571 55 N HA 0.295 5.035 4.740 0.000 0.000 0.286 55 N C -2.848 172.666 175.510 0.007 0.000 1.138 55 N CA -1.582 51.472 53.050 0.006 0.000 0.859 55 N CB 1.848 40.341 38.487 0.010 0.000 1.414 55 N HN 0.430 nan 8.380 nan 0.000 0.529 56 P HA 0.016 nan 4.420 nan 0.000 0.245 56 P C -0.016 177.288 177.300 0.008 0.000 1.670 56 P CA 0.144 63.248 63.100 0.007 0.000 1.146 56 P CB 0.043 31.746 31.700 0.006 0.000 1.954 57 K N 1.590 121.995 120.400 0.009 0.000 2.927 57 K HA -0.261 4.059 4.320 0.000 0.000 0.265 57 K C -0.010 176.596 176.600 0.011 0.000 1.037 57 K CA 0.810 57.103 56.287 0.010 0.000 0.783 57 K CB -1.569 30.936 32.500 0.009 0.000 1.211 57 K HN 0.326 nan 8.250 nan 0.000 0.470 58 R N -0.071 120.436 120.500 0.011 0.000 4.510 58 R HA 0.057 4.397 4.340 0.000 0.000 0.170 58 R C 1.118 177.426 176.300 0.013 0.000 1.906 58 R CA 0.513 56.620 56.100 0.012 0.000 1.492 58 R CB 0.102 30.410 30.300 0.012 0.000 1.383 58 R HN 0.148 nan 8.270 nan 0.000 0.823 59 V N 0.732 120.654 119.914 0.013 0.000 3.548 59 V HA -0.061 4.059 4.120 0.000 0.000 0.279 59 V C 0.629 176.730 176.094 0.012 0.000 1.446 59 V CA 0.566 62.875 62.300 0.015 0.000 1.023 59 V CB -0.364 31.469 31.823 0.017 0.000 0.820 59 V HN 0.862 nan 8.190 nan 0.000 0.438 60 N N 2.794 121.499 118.700 0.009 0.000 1.297 60 N HA -0.465 4.275 4.740 0.000 0.000 0.143 60 N C 1.344 176.857 175.510 0.004 0.000 0.350 60 N CA 2.841 55.895 53.050 0.007 0.000 1.107 60 N CB -1.101 37.390 38.487 0.007 0.000 1.462 60 N HN 0.621 nan 8.380 nan 0.000 0.429 61 R N -0.455 120.047 120.500 0.003 0.000 2.344 61 R HA 0.282 4.622 4.340 0.000 0.000 0.209 61 R C -1.682 174.615 176.300 -0.005 0.000 0.886 61 R CA -0.083 56.016 56.100 -0.003 0.000 1.040 61 R CB -0.296 30.002 30.300 -0.004 0.000 1.114 61 R HN 0.405 nan 8.270 nan 0.000 0.547 62 P HA 0.058 nan 4.420 nan 0.000 0.235 62 P C 0.701 178.008 177.300 0.012 0.000 1.725 62 P CA -0.020 63.083 63.100 0.006 0.000 0.894 62 P CB 0.240 31.949 31.700 0.015 0.000 1.704 63 L N 0.854 122.080 121.223 0.006 0.000 1.944 63 L HA -0.164 4.176 4.340 0.000 0.000 0.218 63 L C 1.390 178.278 176.870 0.030 0.000 1.075 63 L CA 1.627 56.477 54.840 0.015 0.000 0.767 63 L CB -0.512 41.553 42.059 0.009 0.000 0.890 63 L HN 0.157 nan 8.230 nan 0.000 0.434 64 K N -0.039 120.368 120.400 0.012 0.000 3.177 64 K HA -0.204 4.116 4.320 0.000 0.000 0.266 64 K C 0.477 177.162 176.600 0.141 0.000 0.937 64 K CA 0.319 56.630 56.287 0.039 0.000 0.702 64 K CB -1.582 30.934 32.500 0.026 0.000 1.365 64 K HN 0.656 nan 8.250 nan 0.000 0.466 65 G N 0.716 109.597 108.800 0.135 0.000 3.434 65 G HA2 -0.029 3.931 3.960 0.000 0.000 0.258 65 G HA3 -0.029 3.931 3.960 0.000 0.000 0.258 65 G C 0.352 175.376 174.900 0.207 0.000 1.128 65 G CA 0.193 45.384 45.100 0.152 0.000 0.792 65 G HN 0.808 nan 8.290 nan 0.000 0.539 66 H N -1.803 117.308 119.070 0.069 0.000 3.068 66 H HA 0.471 5.027 4.556 0.000 0.000 0.297 66 H C -0.793 174.576 175.328 0.067 0.000 1.135 66 H CA -0.481 55.590 56.048 0.038 0.000 1.207 66 H CB -0.488 29.282 29.762 0.012 0.000 1.307 66 H HN 0.176 nan 8.280 nan 0.000 0.624 67 F N -0.778 119.163 119.950 -0.016 0.000 2.628 67 F HA 0.433 4.960 4.527 -0.000 0.000 0.309 67 F C 0.795 176.577 175.800 -0.031 0.000 1.108 67 F CA -0.664 57.284 58.000 -0.085 0.000 0.971 67 F CB 1.380 40.331 39.000 -0.082 0.000 1.279 67 F HN 0.127 nan 8.300 nan 0.000 0.441 68 A N 3.148 126.191 122.820 0.372 0.000 1.986 68 A HA -0.210 4.110 4.320 0.000 0.000 0.220 68 A C 1.742 179.431 177.584 0.175 0.000 1.171 68 A CA 1.872 54.034 52.037 0.209 0.000 0.640 68 A CB -0.367 18.733 19.000 0.168 0.000 0.811 68 A HN 0.679 nan 8.150 nan 0.000 0.451 69 K N 0.154 120.672 120.400 0.196 0.000 2.574 69 K HA 0.229 4.549 4.320 0.000 0.000 0.193 69 K C 1.814 178.426 176.600 0.021 0.000 1.035 69 K CA 0.689 56.984 56.287 0.013 0.000 0.982 69 K CB -0.581 31.808 32.500 -0.185 0.000 0.795 69 K HN 0.471 nan 8.250 nan 0.000 0.491 70 A N 1.115 123.986 122.820 0.086 0.000 1.915 70 A HA -0.183 4.137 4.320 0.000 0.000 0.220 70 A C 1.793 179.398 177.584 0.035 0.000 1.198 70 A CA 1.690 53.770 52.037 0.072 0.000 0.647 70 A CB -1.518 17.539 19.000 0.094 0.000 0.825 70 A HN 0.397 nan 8.150 nan 0.000 0.456 71 G N -0.765 108.053 108.800 0.031 0.000 2.196 71 G HA2 0.082 4.042 3.960 0.000 0.000 0.260 71 G HA3 0.082 4.042 3.960 0.000 0.000 0.260 71 G C 0.393 175.296 174.900 0.004 0.000 0.790 71 G CA 0.558 45.666 45.100 0.013 0.000 1.061 71 G HN 1.622 nan 8.290 nan 0.000 0.430 72 V N -1.943 117.978 119.914 0.012 0.000 3.605 72 V HA -0.216 3.904 4.120 0.000 0.000 0.515 72 V C 0.801 176.900 176.094 0.008 0.000 0.682 72 V CA 1.096 63.402 62.300 0.009 0.000 2.069 72 V CB -0.701 31.123 31.823 0.000 0.000 2.488 72 V HN 1.028 nan 8.190 nan 0.000 0.512 73 E N 6.912 127.121 120.200 0.015 0.000 2.416 73 E HA 0.404 4.754 4.350 0.000 0.000 0.254 73 E C -1.960 174.645 176.600 0.007 0.000 1.241 73 E CA -0.788 55.622 56.400 0.017 0.000 0.969 73 E CB 0.524 30.240 29.700 0.027 0.000 0.999 73 E HN 0.651 nan 8.360 nan 0.000 0.481 74 P HA 0.018 nan 4.420 nan 0.000 0.279 74 P C 0.104 177.429 177.300 0.042 0.000 1.252 74 P CA -0.214 62.898 63.100 0.021 0.000 0.811 74 P CB 1.179 32.907 31.700 0.045 0.000 1.035 75 V N 2.001 121.947 119.914 0.053 0.000 2.251 75 V HA -0.068 4.052 4.120 0.000 0.000 0.237 75 V C 2.364 178.510 176.094 0.086 0.000 1.040 75 V CA 1.341 63.678 62.300 0.061 0.000 1.005 75 V CB -1.686 30.175 31.823 0.064 0.000 0.645 75 V HN 0.398 nan 8.190 nan 0.000 0.458 76 R N -0.252 120.331 120.500 0.138 0.000 2.417 76 R HA 0.052 4.392 4.340 0.000 0.000 0.220 76 R C 0.389 176.767 176.300 0.130 0.000 1.128 76 R CA 0.416 56.607 56.100 0.152 0.000 1.048 76 R CB -0.928 29.533 30.300 0.269 0.000 0.835 76 R HN 0.514 nan 8.270 nan 0.000 0.483 77 I N -1.339 119.306 120.570 0.125 0.000 8.996 77 I HA -0.308 3.862 4.170 0.000 0.000 0.266 77 I C -0.679 175.492 176.117 0.090 0.000 1.867 77 I CA -0.048 61.303 61.300 0.085 0.000 2.037 77 I CB -0.015 38.019 38.000 0.057 0.000 3.937 77 I HN -0.039 nan 8.210 nan 0.000 0.170 78 L N 4.391 125.654 121.223 0.068 0.000 2.462 78 L HA 0.308 4.648 4.340 0.000 0.000 0.272 78 L C 0.173 177.080 176.870 0.060 0.000 1.166 78 L CA 0.025 54.904 54.840 0.065 0.000 0.880 78 L CB 0.229 42.320 42.059 0.054 0.000 1.142 78 L HN 0.354 nan 8.230 nan 0.000 0.473 79 R N 1.749 122.288 120.500 0.065 0.000 2.740 79 R HA 0.440 4.780 4.340 0.000 0.000 0.282 79 R C -0.811 175.535 176.300 0.076 0.000 0.969 79 R CA -0.670 55.465 56.100 0.059 0.000 0.918 79 R CB 1.859 32.182 30.300 0.039 0.000 1.175 79 R HN 0.532 nan 8.270 nan 0.000 0.464 80 E N 2.314 122.565 120.200 0.085 0.000 2.242 80 E HA 0.364 4.714 4.350 0.000 0.000 0.275 80 E C -0.297 176.377 176.600 0.125 0.000 1.002 80 E CA -0.631 55.836 56.400 0.110 0.000 0.841 80 E CB 1.427 31.212 29.700 0.141 0.000 1.109 80 E HN 0.189 nan 8.360 nan 0.000 0.394 81 I N 3.009 123.678 120.570 0.165 0.000 2.389 81 I HA 0.177 4.347 4.170 0.000 0.000 0.288 81 I C 0.965 177.214 176.117 0.220 0.000 0.999 81 I CA -0.503 60.916 61.300 0.197 0.000 1.129 81 I CB 1.371 39.548 38.000 0.295 0.000 1.288 81 I HN 0.525 nan 8.210 nan 0.000 0.444 82 R N 4.590 125.199 120.500 0.181 0.000 2.213 82 R HA -0.059 4.281 4.340 0.000 0.000 0.198 82 R C 0.254 176.664 176.300 0.184 0.000 1.047 82 R CA 1.702 57.914 56.100 0.186 0.000 0.951 82 R CB -0.156 30.233 30.300 0.148 0.000 0.730 82 R HN 0.474 nan 8.270 nan 0.000 0.493 83 D N 0.354 120.854 120.400 0.166 0.000 2.713 83 D HA 0.117 4.757 4.640 0.000 0.000 0.229 83 D C -1.101 175.321 176.300 0.203 0.000 1.136 83 D CA 0.248 54.335 54.000 0.145 0.000 1.010 83 D CB -0.497 40.369 40.800 0.111 0.000 1.084 83 D HN 0.175 nan 8.370 nan 0.000 0.495 84 F N 1.387 121.345 119.950 0.013 0.000 2.573 84 F HA 0.297 4.824 4.527 -0.000 0.000 0.316 84 F C -1.543 174.250 175.800 -0.013 0.000 1.148 84 F CA -0.873 57.126 58.000 -0.001 0.000 0.940 84 F CB 1.580 40.581 39.000 0.002 0.000 1.214 84 F HN -0.169 nan 8.300 nan 0.000 0.448 85 N N 8.133 126.553 118.700 -0.468 0.000 2.519 85 N HA 0.418 5.158 4.740 0.000 0.000 0.286 85 N C -3.180 172.035 175.510 -0.491 0.000 1.079 85 N CA -1.172 51.556 53.050 -0.536 0.000 0.878 85 N CB 2.604 40.953 38.487 -0.230 0.000 1.375 85 N HN 0.470 nan 8.380 nan 0.000 0.514 86 P HA 0.288 nan 4.420 nan 0.000 0.289 86 P C -0.924 176.285 177.300 -0.151 0.000 1.300 86 P CA -0.431 62.492 63.100 -0.295 0.000 0.828 86 P CB 0.886 32.412 31.700 -0.290 0.000 1.235 87 E N -0.612 119.549 120.200 -0.065 0.000 2.463 87 E HA 0.157 4.507 4.350 0.000 0.000 0.248 87 E C 0.768 177.342 176.600 -0.043 0.000 1.106 87 E CA -0.411 55.964 56.400 -0.041 0.000 0.946 87 E CB -0.859 28.832 29.700 -0.016 0.000 0.971 87 E HN 0.556 nan 8.360 nan 0.000 0.478 88 G N 4.028 112.808 108.800 -0.033 0.000 2.550 88 G HA2 -0.104 3.856 3.960 0.000 0.000 0.264 88 G HA3 -0.104 3.856 3.960 0.000 0.000 0.264 88 G C -0.587 174.321 174.900 0.013 0.000 0.654 88 G CA 0.538 45.635 45.100 -0.004 0.000 2.006 88 G HN 0.721 nan 8.290 nan 0.000 0.562 89 D N -0.844 119.534 120.400 -0.037 0.000 2.205 89 D HA 0.232 4.872 4.640 0.000 0.000 0.168 89 D C -0.126 176.148 176.300 -0.044 0.000 1.167 89 D CA -0.010 53.968 54.000 -0.036 0.000 0.834 89 D CB 0.062 40.864 40.800 0.004 0.000 2.599 89 D HN 0.147 nan 8.370 nan 0.000 0.497 90 T N 0.601 115.115 114.554 -0.066 0.000 0.635 90 T HA -0.122 4.228 4.350 0.000 0.000 0.763 90 T C 0.107 174.808 174.700 0.002 0.000 0.991 90 T CA 0.331 62.409 62.100 -0.036 0.000 4.023 90 T CB -0.549 68.303 68.868 -0.027 0.000 2.272 90 T HN 0.254 nan 8.240 nan 0.000 0.391 91 V N 4.555 124.488 119.914 0.033 0.000 2.465 91 V HA 0.317 4.437 4.120 0.000 0.000 0.279 91 V C 1.464 177.594 176.094 0.059 0.000 1.045 91 V CA 0.319 62.666 62.300 0.077 0.000 0.938 91 V CB 1.802 33.722 31.823 0.161 0.000 0.986 91 V HN 1.141 nan 8.190 nan 0.000 0.467 92 T N 2.879 117.458 114.554 0.041 0.000 3.053 92 T HA 0.189 4.539 4.350 0.000 0.000 0.236 92 T C 1.013 175.749 174.700 0.060 0.000 0.996 92 T CA 0.952 63.074 62.100 0.037 0.000 1.185 92 T CB 0.564 69.444 68.868 0.020 0.000 0.892 92 T HN 0.452 nan 8.240 nan 0.000 0.432 93 V N -0.296 119.650 119.914 0.053 0.000 0.362 93 V HA -0.127 3.993 4.120 0.000 0.000 0.129 93 V C 1.122 177.263 176.094 0.079 0.000 2.857 93 V CA 0.611 62.980 62.300 0.114 0.000 3.874 93 V CB -0.777 31.119 31.823 0.121 0.000 1.115 93 V HN 0.380 nan 8.190 nan 0.000 1.176 94 E N 0.467 120.683 120.200 0.028 0.000 2.510 94 E HA -0.126 4.224 4.350 0.000 0.000 0.202 94 E C 1.686 178.250 176.600 -0.059 0.000 1.072 94 E CA 1.289 57.694 56.400 0.008 0.000 0.883 94 E CB -0.050 29.654 29.700 0.007 0.000 0.818 94 E HN 0.692 nan 8.360 nan 0.000 0.548 95 I N 0.394 120.867 120.570 -0.162 0.000 2.248 95 I HA -0.247 3.923 4.170 0.000 0.000 0.248 95 I C 0.662 176.471 176.117 -0.513 0.000 1.107 95 I CA 1.372 62.422 61.300 -0.416 0.000 1.373 95 I CB -0.235 37.323 38.000 -0.735 0.000 1.055 95 I HN -0.038 nan 8.210 nan 0.000 0.418 96 F N 0.604 120.541 119.950 -0.021 0.000 2.443 96 F HA 0.479 5.006 4.527 -0.000 0.000 0.335 96 F C 0.589 176.382 175.800 -0.011 0.000 1.104 96 F CA -0.953 57.033 58.000 -0.023 0.000 1.013 96 F CB 0.757 39.740 39.000 -0.028 0.000 1.136 96 F HN -0.279 nan 8.300 nan 0.000 0.470 97 K N 3.078 123.582 120.400 0.173 0.000 2.118 97 K HA 0.456 4.776 4.320 0.000 0.000 0.254 97 K C -2.649 174.005 176.600 0.089 0.000 0.961 97 K CA -1.948 54.399 56.287 0.100 0.000 0.876 97 K CB 1.363 33.898 32.500 0.060 0.000 1.077 97 K HN 0.206 nan 8.250 nan 0.000 0.440 98 P HA -0.058 nan 4.420 nan 0.000 0.262 98 P C 0.466 177.783 177.300 0.028 0.000 1.182 98 P CA 0.940 64.060 63.100 0.033 0.000 0.761 98 P CB 0.490 32.205 31.700 0.025 0.000 0.795 99 G N 2.024 110.833 108.800 0.016 0.000 2.307 99 G HA2 -0.177 3.783 3.960 0.000 0.000 0.210 99 G HA3 -0.177 3.783 3.960 0.000 0.000 0.210 99 G C 0.015 174.924 174.900 0.014 0.000 1.005 99 G CA -0.463 44.645 45.100 0.012 0.000 0.634 99 G HN 0.532 nan 8.290 nan 0.000 0.496 100 E N 1.283 121.502 120.200 0.031 0.000 2.392 100 E HA 0.412 4.762 4.350 0.000 0.000 0.264 100 E C 0.244 176.844 176.600 -0.000 0.000 1.024 100 E CA -0.278 56.147 56.400 0.042 0.000 0.903 100 E CB 0.538 30.309 29.700 0.117 0.000 0.963 100 E HN 0.077 nan 8.360 nan 0.000 0.432 101 R N 1.629 122.129 120.500 -0.001 0.000 2.297 101 R HA 0.310 4.650 4.340 0.000 0.000 0.308 101 R C -0.317 175.956 176.300 -0.045 0.000 1.029 101 R CA -0.432 55.650 56.100 -0.029 0.000 0.929 101 R CB 0.956 31.246 30.300 -0.016 0.000 1.046 101 R HN 0.419 nan 8.270 nan 0.000 0.461 102 V N -1.086 118.769 119.914 -0.099 0.000 3.074 102 V HA 0.607 4.727 4.120 0.000 0.000 0.314 102 V C -0.547 175.490 176.094 -0.096 0.000 1.117 102 V CA -1.137 61.088 62.300 -0.125 0.000 1.014 102 V CB 2.732 34.374 31.823 -0.301 0.000 1.057 102 V HN 0.461 nan 8.190 nan 0.000 0.438 103 D N 0.987 121.341 120.400 -0.077 0.000 2.185 103 D HA 0.726 5.366 4.640 0.000 0.000 0.247 103 D C -0.815 175.440 176.300 -0.075 0.000 1.027 103 D CA -0.121 53.844 54.000 -0.060 0.000 0.861 103 D CB 2.126 42.907 40.800 -0.031 0.000 1.202 103 D HN 0.553 nan 8.370 nan 0.000 0.453 104 V N 1.627 121.499 119.914 -0.070 0.000 2.577 104 V HA 0.414 4.534 4.120 0.000 0.000 0.303 104 V C 0.003 176.064 176.094 -0.055 0.000 1.042 104 V CA -0.590 61.665 62.300 -0.075 0.000 0.872 104 V CB 2.169 33.937 31.823 -0.092 0.000 0.998 104 V HN 0.517 nan 8.190 nan 0.000 0.423 105 T N 3.203 117.726 114.554 -0.051 0.000 2.859 105 T HA 0.844 5.194 4.350 0.000 0.000 0.281 105 T C 0.268 174.937 174.700 -0.051 0.000 1.005 105 T CA -0.218 61.857 62.100 -0.042 0.000 1.025 105 T CB 1.813 70.663 68.868 -0.030 0.000 0.977 105 T HN 1.091 nan 8.240 nan 0.000 0.458 106 G N 0.516 109.289 108.800 -0.045 0.000 2.663 106 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 106 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 106 G C -1.323 173.552 174.900 -0.041 0.000 1.372 106 G CA -0.644 44.426 45.100 -0.050 0.000 0.781 106 G HN 0.562 nan 8.290 nan 0.000 0.491 107 T N 1.589 116.117 114.554 -0.044 0.000 2.821 107 T HA 0.524 4.874 4.350 0.000 0.000 0.307 107 T C 0.657 175.327 174.700 -0.049 0.000 1.034 107 T CA -0.222 61.855 62.100 -0.038 0.000 0.953 107 T CB 0.590 69.438 68.868 -0.033 0.000 0.968 107 T HN 0.897 nan 8.240 nan 0.000 0.462 108 S N 3.614 119.283 115.700 -0.053 0.000 2.568 108 S HA 0.234 4.704 4.470 0.000 0.000 0.282 108 S C 0.238 174.776 174.600 -0.104 0.000 1.338 108 S CA -0.758 57.395 58.200 -0.078 0.000 1.045 108 S CB 0.363 63.514 63.200 -0.082 0.000 0.873 108 S HN 0.545 nan 8.310 nan 0.000 0.516 109 K N 1.146 121.473 120.400 -0.121 0.000 2.485 109 K HA 0.269 4.589 4.320 0.000 0.000 0.277 109 K C 0.736 177.216 176.600 -0.200 0.000 0.990 109 K CA 0.617 56.822 56.287 -0.136 0.000 0.994 109 K CB 0.140 32.564 32.500 -0.126 0.000 0.906 109 K HN 0.794 nan 8.250 nan 0.000 0.488 110 G N 2.398 111.092 108.800 -0.177 0.000 2.393 110 G HA2 0.100 4.060 3.960 0.000 0.000 0.311 110 G HA3 0.100 4.060 3.960 0.000 0.000 0.311 110 G C 0.159 174.895 174.900 -0.275 0.000 1.067 110 G CA -0.491 44.474 45.100 -0.225 0.000 1.000 110 G HN 0.611 nan 8.290 nan 0.000 0.422 111 R N 1.884 122.147 120.500 -0.395 0.000 2.310 111 R HA 0.256 4.596 4.340 0.000 0.000 0.202 111 R C 1.850 177.994 176.300 -0.260 0.000 0.933 111 R CA 0.802 56.692 56.100 -0.351 0.000 1.054 111 R CB 0.075 30.055 30.300 -0.534 0.000 0.985 111 R HN 0.893 nan 8.270 nan 0.000 0.489 112 G N 1.129 109.716 108.800 -0.354 0.000 2.601 112 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 112 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 112 G C -0.365 174.434 174.900 -0.167 0.000 1.289 112 G CA -0.255 44.669 45.100 -0.293 0.000 0.920 112 G HN 0.324 nan 8.290 nan 0.000 0.571 113 F N 2.282 122.157 119.950 -0.124 0.000 2.506 113 F HA 0.467 4.994 4.527 -0.000 0.000 0.369 113 F C 0.977 176.751 175.800 -0.042 0.000 1.114 113 F CA 0.415 58.392 58.000 -0.039 0.000 1.121 113 F CB -0.117 38.878 39.000 -0.008 0.000 1.104 113 F HN 0.825 nan 8.300 nan 0.000 0.564 114 A N 5.177 128.084 122.820 0.145 0.000 2.318 114 A HA 0.645 4.965 4.320 0.000 0.000 0.324 114 A C 0.147 177.797 177.584 0.110 0.000 1.170 114 A CA -0.251 51.863 52.037 0.127 0.000 0.810 114 A CB 0.704 19.802 19.000 0.163 0.000 1.198 114 A HN 0.882 nan 8.150 nan 0.000 0.484 115 G N 0.620 109.477 108.800 0.095 0.000 2.483 115 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 115 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 115 G C 0.168 175.031 174.900 -0.063 0.000 1.248 115 G CA -0.273 44.848 45.100 0.036 0.000 0.838 115 G HN 0.881 nan 8.290 nan 0.000 0.566 116 V N 4.063 123.916 119.914 -0.102 0.000 2.843 116 V HA 0.052 4.172 4.120 0.000 0.000 0.305 116 V C 0.971 176.981 176.094 -0.140 0.000 1.120 116 V CA 1.590 63.738 62.300 -0.254 0.000 1.254 116 V CB 0.566 32.082 31.823 -0.511 0.000 0.901 116 V HN 1.181 nan 8.190 nan 0.000 0.503 117 M N 5.133 124.694 119.600 -0.065 0.000 3.551 117 M HA -0.170 4.310 4.480 0.000 0.000 0.168 117 M C 0.127 176.441 176.300 0.022 0.000 1.401 117 M CA 1.636 56.989 55.300 0.088 0.000 0.935 117 M CB -1.000 31.679 32.600 0.131 0.000 1.315 117 M HN 0.978 nan 8.290 nan 0.000 0.549 118 K N -0.449 119.941 120.400 -0.018 0.000 5.058 118 K HA -0.106 4.214 4.320 0.000 0.000 0.353 118 K C 0.881 177.372 176.600 -0.181 0.000 1.391 118 K CA 0.245 56.527 56.287 -0.009 0.000 1.622 118 K CB -0.682 31.839 32.500 0.036 0.000 1.210 118 K HN 0.501 nan 8.250 nan 0.000 0.384 119 R N 0.473 120.726 120.500 -0.412 0.000 2.113 119 R HA -0.116 4.224 4.340 0.000 0.000 0.244 119 R C 1.081 176.620 176.300 -1.268 0.000 1.142 119 R CA 2.584 57.938 56.100 -1.243 0.000 0.953 119 R CB -0.293 29.320 30.300 -1.146 0.000 0.860 119 R HN 0.511 nan 8.270 nan 0.000 0.438 120 W N -1.675 119.454 121.300 -0.286 0.000 2.055 120 W HA 0.265 4.925 4.660 0.000 0.000 0.293 120 W C -0.021 176.569 176.519 0.118 0.000 0.886 120 W CA -0.449 56.818 57.345 -0.130 0.000 1.384 120 W CB 0.061 29.397 29.460 -0.206 0.000 1.068 120 W HN 0.172 nan 8.180 nan 0.000 0.513 121 N N -0.356 118.495 118.700 0.251 0.000 2.782 121 N HA -0.215 4.525 4.740 0.000 0.000 0.251 121 N C -0.344 175.393 175.510 0.378 0.000 1.101 121 N CA 0.191 53.393 53.050 0.254 0.000 0.764 121 N CB -1.543 37.062 38.487 0.196 0.000 1.122 121 N HN -0.079 nan 8.380 nan 0.000 0.561 122 F N 0.740 120.758 119.950 0.115 0.000 2.589 122 F HA 0.187 4.714 4.527 -0.000 0.000 0.352 122 F C 1.949 177.790 175.800 0.067 0.000 1.168 122 F CA 0.129 58.181 58.000 0.087 0.000 1.353 122 F CB 0.141 39.198 39.000 0.095 0.000 1.116 122 F HN 0.136 nan 8.300 nan 0.000 0.608 123 A N 2.485 125.394 122.820 0.149 0.000 1.929 123 A HA 0.315 4.635 4.320 0.000 0.000 0.216 123 A C 1.581 179.243 177.584 0.132 0.000 1.176 123 A CA 1.136 53.234 52.037 0.101 0.000 0.628 123 A CB -1.267 17.753 19.000 0.034 0.000 0.816 123 A HN 1.439 nan 8.150 nan 0.000 0.444 124 G N -2.118 106.782 108.800 0.167 0.000 2.645 124 G HA2 0.213 4.173 3.960 0.000 0.000 0.246 124 G HA3 0.213 4.173 3.960 0.000 0.000 0.246 124 G C 0.468 175.442 174.900 0.123 0.000 1.322 124 G CA -0.120 45.079 45.100 0.166 0.000 0.898 124 G HN 1.493 nan 8.290 nan 0.000 0.573 125 G N -0.383 108.496 108.800 0.131 0.000 2.502 125 G HA2 0.713 4.673 3.960 0.000 0.000 0.305 125 G HA3 0.713 4.673 3.960 0.000 0.000 0.305 125 G C -2.274 172.711 174.900 0.141 0.000 1.190 125 G CA -0.478 44.686 45.100 0.106 0.000 0.933 125 G HN 0.668 nan 8.290 nan 0.000 0.503 126 P HA 0.143 nan 4.420 nan 0.000 0.266 126 P C -0.213 177.250 177.300 0.272 0.000 1.195 126 P CA -0.071 63.129 63.100 0.167 0.000 0.768 126 P CB 0.808 32.603 31.700 0.157 0.000 0.838 127 D N -0.434 120.090 120.400 0.206 0.000 2.363 127 D HA 0.022 4.662 4.640 0.000 0.000 0.226 127 D C 0.977 177.399 176.300 0.202 0.000 1.020 127 D CA 0.878 54.966 54.000 0.146 0.000 0.892 127 D CB 0.274 41.093 40.800 0.032 0.000 0.900 127 D HN 0.260 nan 8.370 nan 0.000 0.531 128 S N -2.529 113.315 115.700 0.240 0.000 3.888 128 S HA 0.273 4.743 4.470 0.000 0.000 0.307 128 S C 0.281 175.003 174.600 0.203 0.000 1.122 128 S CA -0.065 58.240 58.200 0.176 0.000 1.197 128 S CB 0.020 63.252 63.200 0.054 0.000 1.533 128 S HN 0.100 nan 8.310 nan 0.000 0.696 129 H N -0.138 118.977 119.070 0.076 0.000 1.453 129 H HA -0.250 4.306 4.556 0.000 0.000 0.090 129 H C 1.125 176.486 175.328 0.055 0.000 0.828 129 H CA 2.398 58.478 56.048 0.054 0.000 1.901 129 H CB -1.634 28.155 29.762 0.045 0.000 2.257 129 H HN 0.781 nan 8.280 nan 0.000 0.961 130 G N 0.146 109.078 108.800 0.219 0.000 2.485 130 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 130 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 130 G C 0.382 175.348 174.900 0.109 0.000 1.459 130 G CA -0.021 45.154 45.100 0.124 0.000 1.060 130 G HN 0.766 nan 8.290 nan 0.000 0.546 131 A N -2.029 120.830 122.820 0.065 0.000 2.297 131 A HA 0.381 4.701 4.320 0.000 0.000 0.279 131 A C 0.653 178.274 177.584 0.062 0.000 1.219 131 A CA 0.829 52.903 52.037 0.061 0.000 0.827 131 A CB -0.009 18.991 19.000 0.001 0.000 1.129 131 A HN 1.096 nan 8.150 nan 0.000 0.511 132 H N -1.536 117.439 119.070 -0.159 0.000 3.770 132 H HA 0.229 4.785 4.556 0.000 0.000 0.231 132 H C -0.272 174.884 175.328 -0.288 0.000 1.268 132 H CA -0.041 55.862 56.048 -0.243 0.000 1.147 132 H CB -0.257 29.616 29.762 0.184 0.000 3.069 132 H HN 0.720 nan 8.280 nan 0.000 0.595 133 K N 0.926 121.105 120.400 -0.368 0.000 2.438 133 K HA 0.149 4.469 4.320 0.000 0.000 0.206 133 K C 1.544 177.864 176.600 -0.468 0.000 1.081 133 K CA 0.166 56.244 56.287 -0.349 0.000 1.053 133 K CB 0.782 33.181 32.500 -0.169 0.000 0.908 133 K HN 0.222 nan 8.250 nan 0.000 0.556 134 I N -0.752 119.506 120.570 -0.521 0.000 3.861 134 I HA 0.063 4.233 4.170 0.000 0.000 0.329 134 I C 0.797 176.860 176.117 -0.089 0.000 1.321 134 I CA 0.591 61.674 61.300 -0.361 0.000 1.126 134 I CB -1.096 36.766 38.000 -0.229 0.000 1.018 134 I HN 0.121 nan 8.210 nan 0.000 0.407 135 H N 3.178 122.247 119.070 -0.003 0.000 2.357 135 H HA -0.092 4.464 4.556 0.000 0.000 0.296 135 H C 0.863 176.242 175.328 0.085 0.000 1.108 135 H CA 1.713 57.767 56.048 0.010 0.000 1.273 135 H CB -0.130 29.583 29.762 -0.080 0.000 1.367 135 H HN 0.535 nan 8.280 nan 0.000 0.498 136 R N 0.393 121.045 120.500 0.253 0.000 2.652 136 R HA 0.188 4.528 4.340 0.000 0.000 0.372 136 R C -0.009 176.366 176.300 0.124 0.000 1.104 136 R CA -0.153 56.045 56.100 0.164 0.000 1.072 136 R CB 0.756 31.115 30.300 0.098 0.000 1.367 136 R HN 0.336 nan 8.270 nan 0.000 0.577 137 H N 1.154 120.268 119.070 0.073 0.000 2.509 137 H HA 0.139 4.695 4.556 -0.000 0.000 0.359 137 H C -1.335 174.075 175.328 0.137 0.000 1.253 137 H CA -1.602 54.491 56.048 0.076 0.000 1.373 137 H CB 1.718 31.499 29.762 0.032 0.000 1.555 137 H HN -0.070 nan 8.280 nan 0.000 0.586 138 P HA 0.113 nan 4.420 nan 0.000 0.234 138 P C 0.610 178.061 177.300 0.252 0.000 1.175 138 P CA 0.968 64.269 63.100 0.334 0.000 0.801 138 P CB 1.282 33.134 31.700 0.253 0.000 0.891 139 G N 0.178 109.084 108.800 0.176 0.000 2.512 139 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 139 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 139 G C -0.481 174.459 174.900 0.065 0.000 1.295 139 G CA -0.188 44.968 45.100 0.093 0.000 0.934 139 G HN 0.362 nan 8.290 nan 0.000 0.554 140 S N -0.245 115.469 115.700 0.024 0.000 2.552 140 S HA 0.368 4.838 4.470 0.000 0.000 0.289 140 S C 1.628 176.229 174.600 0.003 0.000 1.304 140 S CA 0.574 58.776 58.200 0.004 0.000 1.063 140 S CB -0.066 63.124 63.200 -0.016 0.000 0.848 140 S HN 1.691 nan 8.310 nan 0.000 0.499 141 I N 1.932 122.492 120.570 -0.016 0.000 4.081 141 I HA 0.592 4.762 4.170 0.000 0.000 0.333 141 I C 0.590 176.632 176.117 -0.124 0.000 1.413 141 I CA -0.461 60.814 61.300 -0.041 0.000 1.110 141 I CB -0.082 37.903 38.000 -0.024 0.000 1.082 141 I HN 0.630 nan 8.210 nan 0.000 0.402 142 G N 0.695 109.425 108.800 -0.116 0.000 2.650 142 G HA2 0.398 4.358 3.960 0.000 0.000 0.310 142 G HA3 0.398 4.358 3.960 0.000 0.000 0.310 142 G C -1.275 173.559 174.900 -0.110 0.000 1.270 142 G CA -0.448 44.551 45.100 -0.169 0.000 0.810 142 G HN 0.234 nan 8.290 nan 0.000 0.493 143 N N -1.491 117.148 118.700 -0.102 0.000 2.477 143 N HA 0.499 5.239 4.740 0.000 0.000 0.167 143 N C 0.815 176.302 175.510 -0.038 0.000 1.351 143 N CA -0.625 52.395 53.050 -0.051 0.000 1.087 143 N CB 0.760 39.230 38.487 -0.027 0.000 1.263 143 N HN 0.289 nan 8.380 nan 0.000 0.408 144 R N -0.119 120.364 120.500 -0.029 0.000 2.982 144 R HA 0.308 4.648 4.340 0.000 0.000 0.096 144 R C 0.428 176.716 176.300 -0.019 0.000 0.536 144 R CA -0.461 55.626 56.100 -0.023 0.000 0.329 144 R CB -0.355 29.936 30.300 -0.014 0.000 0.440 144 R HN -0.044 nan 8.270 nan 0.000 0.319 145 K N 1.281 121.674 120.400 -0.012 0.000 2.103 145 K HA -0.070 4.250 4.320 0.000 0.000 0.207 145 K C 0.654 177.251 176.600 -0.006 0.000 1.048 145 K CA 1.665 57.947 56.287 -0.008 0.000 0.930 145 K CB -0.414 32.083 32.500 -0.005 0.000 0.716 145 K HN 0.638 nan 8.250 nan 0.000 0.444 146 T N -1.277 113.276 114.554 -0.002 0.000 2.829 146 T HA 0.348 4.698 4.350 0.000 0.000 0.280 146 T C -2.032 172.674 174.700 0.010 0.000 0.999 146 T CA -1.842 60.262 62.100 0.007 0.000 0.983 146 T CB 2.324 71.200 68.868 0.013 0.000 0.968 146 T HN -0.146 nan 8.240 nan 0.000 0.446 147 P HA 0.142 nan 4.420 nan 0.000 0.234 147 P C 1.229 178.531 177.300 0.003 0.000 1.167 147 P CA 0.965 64.083 63.100 0.030 0.000 0.763 147 P CB -0.493 31.252 31.700 0.075 0.000 0.835 148 G N 1.080 109.870 108.800 -0.018 0.000 2.166 148 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 148 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 148 G C 0.209 175.089 174.900 -0.034 0.000 0.986 148 G CA 0.563 45.649 45.100 -0.024 0.000 0.683 148 G HN 0.680 nan 8.290 nan 0.000 0.527 149 R N -2.409 118.059 120.500 -0.054 0.000 2.810 149 R HA 0.776 5.116 4.340 0.000 0.000 0.266 149 R C -1.389 174.826 176.300 -0.141 0.000 1.061 149 R CA -0.954 55.109 56.100 -0.062 0.000 0.943 149 R CB 1.250 31.538 30.300 -0.020 0.000 1.237 149 R HN 0.287 nan 8.270 nan 0.000 0.459 150 V N 2.185 122.023 119.914 -0.126 0.000 2.417 150 V HA 0.307 4.427 4.120 0.000 0.000 0.291 150 V C -0.825 175.205 176.094 -0.107 0.000 1.024 150 V CA -0.825 61.349 62.300 -0.211 0.000 0.861 150 V CB 0.966 32.713 31.823 -0.126 0.000 0.985 150 V HN 0.502 nan 8.190 nan 0.000 0.436 151 Y N 2.769 123.055 120.300 -0.023 0.000 2.969 151 Y HA -0.045 4.505 4.550 -0.000 0.000 0.339 151 Y C 0.817 176.697 175.900 -0.032 0.000 1.272 151 Y CA -0.149 57.933 58.100 -0.030 0.000 1.577 151 Y CB -0.142 38.294 38.460 -0.039 0.000 1.234 151 Y HN 0.573 nan 8.280 nan 0.000 0.590 152 K N 1.892 122.374 120.400 0.137 0.000 2.447 152 K HA 0.335 4.655 4.320 0.000 0.000 0.281 152 K C 1.026 177.655 176.600 0.048 0.000 1.031 152 K CA 1.095 57.419 56.287 0.062 0.000 1.019 152 K CB -0.245 32.278 32.500 0.039 0.000 0.918 152 K HN 0.872 nan 8.250 nan 0.000 0.476 153 G N 2.975 111.786 108.800 0.018 0.000 2.195 153 G HA2 -0.297 3.663 3.960 0.000 0.000 0.224 153 G HA3 -0.297 3.663 3.960 0.000 0.000 0.224 153 G C -0.092 174.771 174.900 -0.063 0.000 0.990 153 G CA 0.157 45.247 45.100 -0.017 0.000 0.639 153 G HN 0.696 nan 8.290 nan 0.000 0.514 154 K N 1.756 122.144 120.400 -0.019 0.000 2.550 154 K HA 0.215 4.535 4.320 0.000 0.000 0.280 154 K C 0.634 177.125 176.600 -0.182 0.000 0.987 154 K CA 0.331 56.587 56.287 -0.052 0.000 1.048 154 K CB 0.237 32.728 32.500 -0.015 0.000 0.879 154 K HN 0.289 nan 8.250 nan 0.000 0.491 155 K N 4.930 125.126 120.400 -0.339 0.000 2.383 155 K HA 0.101 4.421 4.320 0.000 0.000 0.286 155 K C -0.157 176.205 176.600 -0.397 0.000 1.051 155 K CA 0.525 56.351 56.287 -0.768 0.000 0.974 155 K CB 0.537 32.276 32.500 -1.267 0.000 0.968 155 K HN 0.536 nan 8.250 nan 0.000 0.475 156 M N 1.313 120.828 119.600 -0.143 0.000 2.575 156 M HA 0.307 4.787 4.480 0.000 0.000 0.284 156 M C -0.646 175.744 176.300 0.149 0.000 1.253 156 M CA -0.887 54.414 55.300 0.003 0.000 0.861 156 M CB 2.231 34.839 32.600 0.014 0.000 1.733 156 M HN 0.692 nan 8.290 nan 0.000 0.462 157 A N 0.931 123.786 122.820 0.057 0.000 2.547 157 A HA 0.616 4.936 4.320 0.000 0.000 0.233 157 A C 0.443 177.986 177.584 -0.068 0.000 1.067 157 A CA 0.958 53.027 52.037 0.054 0.000 0.763 157 A CB -0.333 18.763 19.000 0.161 0.000 1.007 157 A HN 1.091 nan 8.150 nan 0.000 0.506 158 G N -0.723 107.911 108.800 -0.277 0.000 2.337 158 G HA2 0.354 4.314 3.960 0.000 0.000 0.298 158 G HA3 0.354 4.314 3.960 0.000 0.000 0.298 158 G C -0.721 173.925 174.900 -0.423 0.000 1.335 158 G CA -0.416 44.284 45.100 -0.666 0.000 0.875 158 G HN 1.199 nan 8.290 nan 0.000 0.579 159 H N -0.257 118.531 119.070 -0.471 0.000 3.115 159 H HA 0.286 4.842 4.556 0.000 0.000 0.324 159 H C -0.975 174.317 175.328 -0.060 0.000 1.007 159 H CA 1.636 57.562 56.048 -0.203 0.000 1.385 159 H CB 0.258 29.925 29.762 -0.158 0.000 1.351 159 H HN 0.679 nan 8.280 nan 0.000 0.592 160 Y N 3.441 123.591 120.300 -0.251 0.000 2.480 160 Y HA 0.383 4.933 4.550 0.000 0.000 0.329 160 Y C -0.224 175.550 175.900 -0.210 0.000 1.127 160 Y CA 0.152 58.128 58.100 -0.207 0.000 1.037 160 Y CB 0.959 39.241 38.460 -0.298 0.000 1.320 160 Y HN 1.041 nan 8.280 nan 0.000 0.446 161 G N 2.471 111.134 108.800 -0.227 0.000 2.728 161 G HA2 0.292 4.252 3.960 0.000 0.000 0.294 161 G HA3 0.292 4.252 3.960 0.000 0.000 0.294 161 G C 0.267 175.092 174.900 -0.124 0.000 1.342 161 G CA 0.268 45.153 45.100 -0.358 0.000 0.866 161 G HN 2.370 nan 8.290 nan 0.000 0.534 162 A N -1.230 121.522 122.820 -0.114 0.000 2.930 162 A HA 0.214 4.534 4.320 0.000 0.000 0.273 162 A C 0.495 178.091 177.584 0.021 0.000 1.435 162 A CA 3.094 55.114 52.037 -0.030 0.000 0.780 162 A CB -2.020 16.992 19.000 0.020 0.000 1.034 162 A HN 2.478 nan 8.150 nan 0.000 0.562 163 E N -1.710 118.491 120.200 0.002 0.000 2.445 163 E HA 0.722 5.072 4.350 0.000 0.000 0.273 163 E C -0.155 176.445 176.600 -0.001 0.000 0.961 163 E CA -0.957 55.451 56.400 0.015 0.000 0.807 163 E CB 0.452 30.175 29.700 0.037 0.000 1.362 163 E HN 0.563 nan 8.360 nan 0.000 0.453 164 R N 0.530 121.031 120.500 0.002 0.000 2.489 164 R HA 0.406 4.746 4.340 0.000 0.000 0.287 164 R C -1.145 175.154 176.300 -0.002 0.000 1.053 164 R CA -0.113 55.984 56.100 -0.004 0.000 1.036 164 R CB 0.244 30.543 30.300 -0.002 0.000 0.966 164 R HN 0.416 nan 8.270 nan 0.000 0.432 165 V N 3.460 123.368 119.914 -0.010 0.000 2.733 165 V HA 0.357 4.477 4.120 0.000 0.000 0.306 165 V C -0.779 175.305 176.094 -0.015 0.000 1.084 165 V CA -0.881 61.414 62.300 -0.008 0.000 0.905 165 V CB 2.385 34.201 31.823 -0.012 0.000 1.010 165 V HN 0.875 nan 8.190 nan 0.000 0.424 166 T N 3.722 118.269 114.554 -0.011 0.000 2.815 166 T HA 0.560 4.910 4.350 0.000 0.000 0.289 166 T C -0.355 174.335 174.700 -0.018 0.000 1.000 166 T CA -0.390 61.699 62.100 -0.017 0.000 0.958 166 T CB 1.553 70.413 68.868 -0.012 0.000 0.944 166 T HN 0.837 nan 8.240 nan 0.000 0.442 167 V N 3.578 123.476 119.914 -0.026 0.000 2.713 167 V HA 0.774 4.894 4.120 0.000 0.000 0.307 167 V C -0.638 175.438 176.094 -0.031 0.000 1.052 167 V CA -0.945 61.340 62.300 -0.026 0.000 0.967 167 V CB 1.461 33.267 31.823 -0.029 0.000 1.019 167 V HN 0.861 nan 8.190 nan 0.000 0.459 168 M N 3.663 123.247 119.600 -0.026 0.000 2.465 168 M HA 0.487 4.967 4.480 0.000 0.000 0.316 168 M C 0.085 176.367 176.300 -0.030 0.000 1.121 168 M CA -0.418 54.866 55.300 -0.026 0.000 0.934 168 M CB 1.424 34.015 32.600 -0.016 0.000 1.692 168 M HN 0.975 nan 8.290 nan 0.000 0.444 169 N N 1.695 120.375 118.700 -0.034 0.000 2.765 169 N HA -0.134 4.606 4.740 0.000 0.000 0.254 169 N C -2.067 173.417 175.510 -0.043 0.000 1.094 169 N CA -0.175 52.856 53.050 -0.033 0.000 0.680 169 N CB -0.372 38.102 38.487 -0.021 0.000 0.902 169 N HN 0.343 nan 8.380 nan 0.000 0.557 170 L N 1.354 122.540 121.223 -0.062 0.000 2.317 170 L HA 0.374 4.714 4.340 0.000 0.000 0.281 170 L C 0.867 177.691 176.870 -0.076 0.000 1.024 170 L CA -0.117 54.681 54.840 -0.069 0.000 0.810 170 L CB 1.352 43.361 42.059 -0.084 0.000 1.240 170 L HN 0.169 nan 8.230 nan 0.000 0.427 171 E N 1.470 121.634 120.200 -0.060 0.000 2.415 171 E HA 0.082 4.432 4.350 0.000 0.000 0.260 171 E C -0.788 175.768 176.600 -0.074 0.000 1.016 171 E CA -0.184 56.183 56.400 -0.054 0.000 0.924 171 E CB 0.802 30.478 29.700 -0.040 0.000 0.961 171 E HN 0.312 nan 8.360 nan 0.000 0.459 172 V N 6.187 126.053 119.914 -0.081 0.000 2.421 172 V HA -0.065 4.055 4.120 0.000 0.000 0.271 172 V C 1.272 177.340 176.094 -0.043 0.000 1.031 172 V CA 0.017 62.265 62.300 -0.087 0.000 1.032 172 V CB 0.952 32.721 31.823 -0.090 0.000 1.009 172 V HN 0.598 nan 8.190 nan 0.000 0.477 173 V N 3.283 123.171 119.914 -0.043 0.000 2.331 173 V HA 0.061 4.181 4.120 0.000 0.000 0.242 173 V C 0.777 176.865 176.094 -0.010 0.000 1.034 173 V CA 1.523 63.807 62.300 -0.027 0.000 1.027 173 V CB -0.037 31.765 31.823 -0.034 0.000 0.667 173 V HN 0.957 nan 8.190 nan 0.000 0.457 174 D N -1.782 118.613 120.400 -0.009 0.000 2.652 174 D HA 0.484 5.124 4.640 0.000 0.000 0.285 174 D C -1.630 174.677 176.300 0.012 0.000 1.173 174 D CA -0.094 53.910 54.000 0.007 0.000 0.981 174 D CB 2.694 43.499 40.800 0.009 0.000 1.440 174 D HN 0.033 nan 8.370 nan 0.000 0.485 175 V N 0.728 120.657 119.914 0.026 0.000 2.697 175 V HA 0.512 4.632 4.120 0.000 0.000 0.300 175 V C -1.581 174.535 176.094 0.037 0.000 1.115 175 V CA -0.647 61.676 62.300 0.038 0.000 0.912 175 V CB 1.260 33.124 31.823 0.068 0.000 1.024 175 V HN 0.404 nan 8.190 nan 0.000 0.431 176 I N 10.061 130.652 120.570 0.034 0.000 2.313 176 I HA 0.456 4.626 4.170 0.000 0.000 0.286 176 I C -1.170 174.967 176.117 0.034 0.000 1.091 176 I CA -1.930 59.388 61.300 0.030 0.000 1.216 176 I CB 1.542 39.556 38.000 0.024 0.000 1.434 176 I HN 0.518 nan 8.210 nan 0.000 0.487 177 P HA -0.222 nan 4.420 nan 0.000 0.216 177 P C 1.436 178.751 177.300 0.024 0.000 1.150 177 P CA 1.190 64.310 63.100 0.033 0.000 0.837 177 P CB 0.562 32.279 31.700 0.028 0.000 0.786 178 E N 0.342 120.554 120.200 0.021 0.000 2.113 178 E HA -0.244 4.106 4.350 0.000 0.000 0.210 178 E C 1.673 178.282 176.600 0.015 0.000 1.040 178 E CA 1.998 58.407 56.400 0.016 0.000 0.847 178 E CB -0.515 29.195 29.700 0.015 0.000 0.755 178 E HN 0.150 nan 8.360 nan 0.000 0.459 179 E N -1.463 118.749 120.200 0.019 0.000 2.583 179 E HA 0.198 4.548 4.350 0.000 0.000 0.213 179 E C -0.535 176.081 176.600 0.027 0.000 0.989 179 E CA 0.135 56.547 56.400 0.019 0.000 0.991 179 E CB 0.429 30.140 29.700 0.018 0.000 1.040 179 E HN 0.253 nan 8.360 nan 0.000 0.481 180 N N 0.275 118.995 118.700 0.034 0.000 2.882 180 N HA -0.163 4.577 4.740 0.000 0.000 0.249 180 N C -0.534 175.013 175.510 0.061 0.000 1.079 180 N CA 0.358 53.438 53.050 0.050 0.000 0.800 180 N CB -0.817 37.698 38.487 0.046 0.000 1.124 180 N HN 0.145 nan 8.380 nan 0.000 0.557 181 L N 0.526 121.777 121.223 0.047 0.000 2.505 181 L HA 0.599 4.939 4.340 0.000 0.000 0.226 181 L C 0.578 177.471 176.870 0.039 0.000 1.211 181 L CA 0.006 54.870 54.840 0.040 0.000 0.828 181 L CB 0.171 42.245 42.059 0.026 0.000 1.331 181 L HN 0.252 nan 8.230 nan 0.000 0.513 182 L N 0.683 121.917 121.223 0.018 0.000 2.982 182 L HA 0.387 4.727 4.340 0.000 0.000 0.262 182 L C -1.830 175.023 176.870 -0.029 0.000 0.932 182 L CA -0.184 54.655 54.840 -0.002 0.000 1.058 182 L CB 1.020 43.076 42.059 -0.006 0.000 1.665 182 L HN 0.263 nan 8.230 nan 0.000 0.499 183 L N 5.720 126.922 121.223 -0.035 0.000 2.305 183 L HA 0.867 5.207 4.340 0.000 0.000 0.284 183 L C -0.074 176.756 176.870 -0.067 0.000 1.013 183 L CA -0.495 54.319 54.840 -0.045 0.000 0.819 183 L CB 1.836 43.876 42.059 -0.031 0.000 1.227 183 L HN 0.503 nan 8.230 nan 0.000 0.417 184 V N -0.023 119.844 119.914 -0.078 0.000 3.019 184 V HA 0.573 4.693 4.120 0.000 0.000 0.317 184 V C -0.202 175.848 176.094 -0.073 0.000 1.094 184 V CA -1.120 61.127 62.300 -0.089 0.000 1.000 184 V CB 1.813 33.568 31.823 -0.114 0.000 1.060 184 V HN 0.663 nan 8.190 nan 0.000 0.443 185 K N 1.712 122.071 120.400 -0.069 0.000 2.219 185 K HA 0.545 4.865 4.320 0.000 0.000 0.280 185 K C 0.658 177.222 176.600 -0.059 0.000 1.104 185 K CA 0.953 57.203 56.287 -0.062 0.000 0.925 185 K CB -0.130 32.337 32.500 -0.055 0.000 1.261 185 K HN 1.483 nan 8.250 nan 0.000 0.445 186 G N 2.810 111.575 108.800 -0.058 0.000 2.936 186 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 186 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 186 G C -0.727 174.143 174.900 -0.050 0.000 1.403 186 G CA -0.327 44.742 45.100 -0.052 0.000 1.011 186 G HN 0.728 nan 8.290 nan 0.000 0.568 187 A N -0.066 122.726 122.820 -0.046 0.000 2.354 187 A HA 0.702 5.022 4.320 0.000 0.000 0.281 187 A C 0.043 177.598 177.584 -0.048 0.000 1.174 187 A CA 0.589 52.600 52.037 -0.043 0.000 0.828 187 A CB 1.035 20.014 19.000 -0.035 0.000 1.099 187 A HN 2.166 nan 8.150 nan 0.000 0.516 188 V N 5.865 125.748 119.914 -0.050 0.000 2.577 188 V HA 0.592 4.712 4.120 0.000 0.000 0.303 188 V C -2.478 173.585 176.094 -0.051 0.000 1.042 188 V CA -2.075 60.192 62.300 -0.055 0.000 0.872 188 V CB 2.161 33.946 31.823 -0.063 0.000 0.998 188 V HN 0.853 nan 8.190 nan 0.000 0.423 189 P HA 0.397 nan 4.420 nan 0.000 0.270 189 P C 0.315 177.582 177.300 -0.054 0.000 1.227 189 P CA 1.439 64.510 63.100 -0.049 0.000 0.788 189 P CB 0.458 32.132 31.700 -0.043 0.000 0.926 190 G N 0.499 109.264 108.800 -0.058 0.000 2.781 190 G HA2 -0.080 3.880 3.960 0.000 0.000 0.683 190 G HA3 -0.080 3.880 3.960 0.000 0.000 0.683 190 G C -2.977 171.890 174.900 -0.055 0.000 1.390 190 G CA -0.620 44.446 45.100 -0.058 0.000 0.850 190 G HN 0.636 nan 8.290 nan 0.000 0.557 191 P HA 0.248 nan 4.420 nan 0.000 0.278 191 P C 0.112 177.389 177.300 -0.039 0.000 1.266 191 P CA -0.669 62.404 63.100 -0.045 0.000 0.807 191 P CB 0.647 32.321 31.700 -0.043 0.000 1.094 192 N N -0.637 118.044 118.700 -0.032 0.000 2.407 192 N HA 0.246 4.986 4.740 0.000 0.000 0.250 192 N C 1.234 176.732 175.510 -0.020 0.000 1.236 192 N CA 1.087 54.122 53.050 -0.025 0.000 0.879 192 N CB -0.238 38.238 38.487 -0.020 0.000 1.088 192 N HN 0.788 nan 8.380 nan 0.000 0.450 193 G N 0.410 109.201 108.800 -0.015 0.000 2.176 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 193 G C 0.408 175.299 174.900 -0.016 0.000 0.979 193 G CA -0.136 44.961 45.100 -0.006 0.000 0.641 193 G HN 0.847 nan 8.290 nan 0.000 0.530 194 G N -0.459 108.321 108.800 -0.032 0.000 2.476 194 G HA2 0.619 4.579 3.960 0.000 0.000 0.269 194 G HA3 0.619 4.579 3.960 0.000 0.000 0.269 194 G C -0.019 174.837 174.900 -0.073 0.000 1.195 194 G CA -0.173 44.899 45.100 -0.046 0.000 0.843 194 G HN 0.993 nan 8.290 nan 0.000 0.545 195 L N 2.875 124.047 121.223 -0.085 0.000 2.319 195 L HA 0.531 4.871 4.340 0.000 0.000 0.280 195 L C 0.466 177.254 176.870 -0.137 0.000 1.099 195 L CA -0.318 54.433 54.840 -0.147 0.000 0.828 195 L CB 0.906 42.882 42.059 -0.138 0.000 1.150 195 L HN 0.467 nan 8.230 nan 0.000 0.442 196 V N 4.134 123.945 119.914 -0.171 0.000 3.166 196 V HA 0.696 4.816 4.120 0.000 0.000 0.317 196 V C -0.377 175.629 176.094 -0.147 0.000 1.136 196 V CA -0.827 61.394 62.300 -0.131 0.000 1.035 196 V CB 1.859 33.615 31.823 -0.111 0.000 1.110 196 V HN 0.895 nan 8.190 nan 0.000 0.450 197 I N 0.467 120.978 120.570 -0.099 0.000 2.619 197 I HA 0.822 4.992 4.170 0.000 0.000 0.292 197 I C -1.630 174.453 176.117 -0.056 0.000 1.100 197 I CA -0.851 60.404 61.300 -0.076 0.000 1.043 197 I CB 2.319 40.291 38.000 -0.048 0.000 1.239 197 I HN 0.516 nan 8.210 nan 0.000 0.420 198 V N 6.772 126.667 119.914 -0.031 0.000 2.448 198 V HA 0.659 4.779 4.120 0.000 0.000 0.295 198 V C -0.359 175.768 176.094 0.056 0.000 1.025 198 V CA -0.493 61.776 62.300 -0.052 0.000 0.859 198 V CB 1.599 33.344 31.823 -0.130 0.000 0.988 198 V HN 0.931 nan 8.190 nan 0.000 0.431 199 R N 2.575 123.089 120.500 0.022 0.000 2.698 199 R HA 0.631 4.971 4.340 0.000 0.000 0.275 199 R C -0.662 175.688 176.300 0.084 0.000 1.001 199 R CA -0.957 55.206 56.100 0.105 0.000 0.896 199 R CB 1.649 31.968 30.300 0.032 0.000 1.218 199 R HN 0.611 nan 8.270 nan 0.000 0.462 200 E N 2.015 122.315 120.200 0.168 0.000 2.467 200 E HA -0.011 4.339 4.350 0.000 0.000 0.264 200 E C -0.612 176.011 176.600 0.039 0.000 1.020 200 E CA 0.204 56.680 56.400 0.126 0.000 0.945 200 E CB 0.211 29.979 29.700 0.114 0.000 0.942 200 E HN 0.552 nan 8.360 nan 0.000 0.449 201 T N 2.963 117.526 114.554 0.016 0.000 2.649 201 T HA 0.008 4.358 4.350 0.000 0.000 0.337 201 T C 0.428 175.134 174.700 0.010 0.000 1.070 201 T CA 0.154 62.255 62.100 0.002 0.000 1.052 201 T CB 0.087 68.953 68.868 -0.004 0.000 0.994 201 T HN 0.374 nan 8.240 nan 0.000 0.544 202 K N 0.361 120.765 120.400 0.006 0.000 3.010 202 K HA 0.205 4.525 4.320 0.000 0.000 0.211 202 K C 1.092 177.696 176.600 0.007 0.000 1.146 202 K CA -0.297 55.995 56.287 0.010 0.000 1.070 202 K CB 0.538 33.044 32.500 0.010 0.000 0.908 202 K HN 0.380 nan 8.250 nan 0.000 0.463 203 K N 0.330 120.734 120.400 0.006 0.000 2.147 203 K HA -0.064 4.256 4.320 0.000 0.000 0.205 203 K C 1.100 177.705 176.600 0.007 0.000 1.049 203 K CA 1.942 58.232 56.287 0.005 0.000 0.936 203 K CB 0.167 32.670 32.500 0.004 0.000 0.722 203 K HN 0.129 nan 8.250 nan 0.000 0.446 204 A N -1.661 121.164 122.820 0.010 0.000 1.827 204 A HA 0.706 5.026 4.320 0.000 0.000 0.196 204 A C 0.271 177.863 177.584 0.013 0.000 1.833 204 A CA 0.282 52.326 52.037 0.011 0.000 1.363 204 A CB 0.379 19.385 19.000 0.010 0.000 1.439 204 A HN 0.555 nan 8.150 nan 0.000 0.391 205 A N 0.000 122.829 122.820 0.015 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486