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 2wrj_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 0.000 176.100 176.300 -0.334 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 0.905 121.085 120.400 -0.365 0.000 2.619 2 K HA 0.269 4.589 4.320 0.000 0.000 0.278 2 K C 0.837 176.999 176.600 -0.730 0.000 0.969 2 K CA 1.338 57.179 56.287 -0.743 0.000 1.042 2 K CB 0.333 32.664 32.500 -0.282 0.000 0.845 2 K HN 0.864 nan 8.250 nan 0.000 0.497 3 G N 1.390 109.685 108.800 -0.843 0.000 2.498 3 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 3 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 3 G C -1.708 173.090 174.900 -0.169 0.000 1.577 3 G CA -0.761 44.141 45.100 -0.330 0.000 0.868 3 G HN 0.619 nan 8.290 nan 0.000 0.599 4 I N 0.391 120.983 120.570 0.037 0.000 3.181 4 I HA 0.737 4.907 4.170 0.000 0.000 0.311 4 I C -1.359 174.851 176.117 0.155 0.000 1.287 4 I CA -1.525 59.839 61.300 0.106 0.000 0.958 4 I CB 1.986 40.038 38.000 0.086 0.000 1.294 4 I HN 0.504 nan 8.210 nan 0.000 0.467 5 L N 3.235 124.590 121.223 0.220 0.000 2.375 5 L HA 0.901 5.241 4.340 0.000 0.000 0.268 5 L C 0.319 177.353 176.870 0.274 0.000 1.058 5 L CA -0.440 54.533 54.840 0.222 0.000 0.803 5 L CB 1.378 43.641 42.059 0.339 0.000 1.212 5 L HN 0.872 nan 8.230 nan 0.000 0.451 6 G N 0.056 108.827 108.800 -0.050 0.000 2.606 6 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 6 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 6 G C -2.154 172.528 174.900 -0.364 0.000 1.360 6 G CA -0.385 44.655 45.100 -0.099 0.000 0.783 6 G HN 0.387 nan 8.290 nan 0.000 0.484 7 V N 0.252 120.051 119.914 -0.192 0.000 2.567 7 V HA 0.603 4.723 4.120 0.000 0.000 0.298 7 V C -0.104 175.949 176.094 -0.068 0.000 1.047 7 V CA -0.957 61.237 62.300 -0.177 0.000 0.880 7 V CB 1.367 33.071 31.823 -0.198 0.000 1.009 7 V HN 0.929 nan 8.190 nan 0.000 0.429 8 K N 4.842 125.201 120.400 -0.069 0.000 2.405 8 K HA 0.066 4.386 4.320 0.000 0.000 0.276 8 K C 0.909 177.493 176.600 -0.028 0.000 1.099 8 K CA 0.926 57.188 56.287 -0.043 0.000 1.120 8 K CB 1.114 33.585 32.500 -0.048 0.000 0.877 8 K HN 0.832 nan 8.250 nan 0.000 0.472 9 V N 2.385 122.291 119.914 -0.013 0.000 2.374 9 V HA 0.379 4.499 4.120 0.000 0.000 0.241 9 V C 0.773 176.861 176.094 -0.010 0.000 1.034 9 V CA 1.525 63.822 62.300 -0.005 0.000 1.037 9 V CB -0.473 31.355 31.823 0.008 0.000 0.682 9 V HN 0.924 nan 8.190 nan 0.000 0.463 10 G N 0.114 108.906 108.800 -0.013 0.000 2.313 10 G HA2 0.504 4.465 3.960 0.000 0.000 0.296 10 G HA3 0.504 4.465 3.960 0.000 0.000 0.296 10 G C -1.184 173.704 174.900 -0.020 0.000 1.356 10 G CA -0.470 44.620 45.100 -0.016 0.000 0.833 10 G HN 1.105 nan 8.290 nan 0.000 0.552 11 M N -0.697 118.889 119.600 -0.024 0.000 2.575 11 M HA 0.920 5.400 4.480 0.000 0.000 0.284 11 M C -0.328 175.951 176.300 -0.035 0.000 1.253 11 M CA -0.534 54.748 55.300 -0.030 0.000 0.861 11 M CB 2.368 34.948 32.600 -0.034 0.000 1.733 11 M HN 1.398 nan 8.290 nan 0.000 0.462 12 T N -1.090 113.436 114.554 -0.046 0.000 2.648 12 T HA 0.721 5.071 4.350 0.000 0.000 0.304 12 T C -1.199 173.448 174.700 -0.087 0.000 1.312 12 T CA -1.171 60.893 62.100 -0.060 0.000 1.023 12 T CB 1.777 70.612 68.868 -0.055 0.000 1.612 12 T HN 1.131 nan 8.240 nan 0.000 0.487 13 R N 0.008 120.430 120.500 -0.129 0.000 2.919 13 R HA 0.925 5.266 4.340 0.000 0.000 0.260 13 R C -0.113 176.018 176.300 -0.282 0.000 1.067 13 R CA -1.116 54.868 56.100 -0.194 0.000 1.003 13 R CB 1.432 31.598 30.300 -0.223 0.000 1.192 13 R HN 0.876 nan 8.270 nan 0.000 0.488 14 I N -3.520 116.840 120.570 -0.350 0.000 3.850 14 I HA 0.624 4.794 4.170 0.000 0.000 0.272 14 I C -1.152 174.597 176.117 -0.613 0.000 1.109 14 I CA -1.374 59.697 61.300 -0.383 0.000 1.282 14 I CB 1.284 39.207 38.000 -0.128 0.000 1.337 14 I HN 0.403 nan 8.210 nan 0.000 0.438 15 F N 1.292 121.242 119.950 0.000 0.000 2.902 15 F HA 0.498 5.025 4.527 0.000 0.000 0.368 15 F C -0.317 175.483 175.800 0.000 0.000 1.202 15 F CA -0.377 57.623 58.000 0.000 0.000 1.109 15 F CB 1.277 40.278 39.000 0.001 0.000 1.418 15 F HN 0.153 nan 8.300 nan 0.000 0.527 16 R N 2.241 122.835 120.500 0.157 0.000 2.265 16 R HA 0.247 4.587 4.340 0.000 0.000 0.319 16 R C 0.236 176.589 176.300 0.088 0.000 1.006 16 R CA -0.122 56.034 56.100 0.094 0.000 0.880 16 R CB 1.160 31.489 30.300 0.049 0.000 1.077 16 R HN 0.772 nan 8.270 nan 0.000 0.454 17 D N 1.321 121.760 120.400 0.066 0.000 4.541 17 D HA -0.269 4.371 4.640 0.000 0.000 0.209 17 D C 0.082 176.411 176.300 0.047 0.000 0.584 17 D CA 2.118 56.145 54.000 0.045 0.000 1.297 17 D CB -0.478 40.344 40.800 0.036 0.000 0.807 17 D HN 0.660 nan 8.370 nan 0.000 0.433 18 D N -0.410 120.024 120.400 0.057 0.000 2.530 18 D HA 0.107 4.747 4.640 0.000 0.000 0.253 18 D C 0.191 176.547 176.300 0.094 0.000 1.338 18 D CA -0.017 54.011 54.000 0.047 0.000 0.806 18 D CB 0.938 41.748 40.800 0.015 0.000 1.160 18 D HN 0.507 nan 8.370 nan 0.000 0.514 19 R N -0.211 120.368 120.500 0.132 0.000 2.797 19 R HA 0.832 5.172 4.340 0.000 0.000 0.251 19 R C -0.499 175.940 176.300 0.231 0.000 1.107 19 R CA -0.841 55.349 56.100 0.149 0.000 1.084 19 R CB 1.246 31.593 30.300 0.078 0.000 1.205 19 R HN -0.170 nan 8.270 nan 0.000 0.515 20 A N 1.112 124.014 122.820 0.135 0.000 2.258 20 A HA 0.479 4.799 4.320 0.000 0.000 0.316 20 A C -0.276 177.252 177.584 -0.094 0.000 1.279 20 A CA -0.788 51.218 52.037 -0.052 0.000 0.876 20 A CB 0.942 19.883 19.000 -0.098 0.000 1.170 20 A HN 0.624 nan 8.150 nan 0.000 0.520 21 V N 1.404 121.239 119.914 -0.132 0.000 2.398 21 V HA 0.763 4.883 4.120 0.000 0.000 0.286 21 V C -2.636 173.386 176.094 -0.121 0.000 1.026 21 V CA -2.315 59.930 62.300 -0.092 0.000 0.868 21 V CB 1.456 33.245 31.823 -0.057 0.000 0.982 21 V HN 0.717 nan 8.190 nan 0.000 0.443 22 P HA 0.537 nan 4.420 nan 0.000 0.282 22 P C -0.767 176.490 177.300 -0.072 0.000 1.249 22 P CA -0.222 62.825 63.100 -0.088 0.000 0.806 22 P CB 1.872 33.532 31.700 -0.067 0.000 0.984 23 V N -1.855 118.018 119.914 -0.068 0.000 3.012 23 V HA 0.715 4.835 4.120 0.000 0.000 0.307 23 V C -0.593 175.473 176.094 -0.046 0.000 1.166 23 V CA -0.729 61.538 62.300 -0.055 0.000 0.974 23 V CB 1.499 33.291 31.823 -0.052 0.000 1.040 23 V HN 0.660 nan 8.190 nan 0.000 0.428 24 T N 1.636 116.165 114.554 -0.041 0.000 2.855 24 T HA 0.769 5.120 4.350 0.000 0.000 0.281 24 T C -0.868 173.816 174.700 -0.028 0.000 1.007 24 T CA -0.344 61.735 62.100 -0.035 0.000 1.009 24 T CB 1.556 70.401 68.868 -0.037 0.000 0.983 24 T HN 0.916 nan 8.240 nan 0.000 0.455 25 V N 6.052 125.955 119.914 -0.019 0.000 2.667 25 V HA 0.671 4.791 4.120 0.000 0.000 0.308 25 V C -0.085 176.008 176.094 -0.002 0.000 1.048 25 V CA -0.842 61.454 62.300 -0.007 0.000 0.928 25 V CB 1.502 33.325 31.823 -0.000 0.000 1.004 25 V HN 0.876 nan 8.190 nan 0.000 0.444 26 I N 2.087 122.664 120.570 0.012 0.000 2.619 26 I HA 0.566 4.736 4.170 0.000 0.000 0.292 26 I C -1.162 174.991 176.117 0.060 0.000 1.100 26 I CA -1.035 60.277 61.300 0.021 0.000 1.043 26 I CB 2.020 40.026 38.000 0.011 0.000 1.239 26 I HN 0.380 nan 8.210 nan 0.000 0.420 27 L N 4.963 126.236 121.223 0.083 0.000 2.278 27 L HA 0.564 4.904 4.340 0.000 0.000 0.287 27 L C 0.706 177.726 176.870 0.251 0.000 1.072 27 L CA 0.307 55.239 54.840 0.152 0.000 0.819 27 L CB 1.271 43.439 42.059 0.183 0.000 1.176 27 L HN 0.848 nan 8.230 nan 0.000 0.435 28 A N 4.878 127.826 122.820 0.214 0.000 3.181 28 A HA 0.506 4.826 4.320 0.000 0.000 0.293 28 A C 0.925 178.614 177.584 0.175 0.000 1.346 28 A CA -0.039 52.146 52.037 0.247 0.000 1.018 28 A CB -1.170 17.936 19.000 0.178 0.000 1.093 28 A HN 0.820 nan 8.150 nan 0.000 0.629 29 G N 1.205 110.110 108.800 0.175 0.000 2.241 29 G HA2 0.225 4.186 3.960 0.000 0.000 0.235 29 G HA3 0.225 4.186 3.960 0.000 0.000 0.235 29 G C -2.439 172.309 174.900 -0.254 0.000 1.127 29 G CA -0.401 44.605 45.100 -0.156 0.000 0.867 29 G HN 0.345 nan 8.290 nan 0.000 0.473 30 P HA 0.012 nan 4.420 nan 0.000 0.253 30 P C -0.091 177.089 177.300 -0.200 0.000 1.159 30 P CA 0.154 63.171 63.100 -0.138 0.000 0.779 30 P CB 0.195 31.829 31.700 -0.109 0.000 0.745 31 C N 8.015 127.242 119.300 -0.120 0.000 2.225 31 C HA 0.285 4.745 4.460 0.000 0.000 0.328 31 C C -2.010 172.963 174.990 -0.028 0.000 1.187 31 C CA -1.684 57.281 59.018 -0.089 0.000 1.665 31 C CB 0.320 28.076 27.740 0.026 0.000 2.253 31 C HN 0.473 nan 8.230 nan 0.000 0.497 32 P HA 0.060 nan 4.420 nan 0.000 0.270 32 P C 0.159 177.482 177.300 0.040 0.000 1.242 32 P CA 0.263 63.360 63.100 -0.006 0.000 0.768 32 P CB 0.486 32.178 31.700 -0.014 0.000 0.820 33 V N 5.334 125.276 119.914 0.046 0.000 2.872 33 V HA 0.049 4.169 4.120 0.000 0.000 0.307 33 V C 0.632 176.817 176.094 0.151 0.000 1.072 33 V CA 0.825 63.178 62.300 0.089 0.000 1.148 33 V CB 0.927 32.793 31.823 0.072 0.000 0.954 33 V HN 0.384 nan 8.190 nan 0.000 0.490 34 V N 5.917 125.937 119.914 0.175 0.000 3.590 34 V HA 0.474 4.594 4.120 0.000 0.000 0.389 34 V C -0.373 175.781 176.094 0.100 0.000 1.545 34 V CA 0.769 63.192 62.300 0.206 0.000 1.448 34 V CB -0.383 31.519 31.823 0.131 0.000 1.105 34 V HN 1.176 nan 8.190 nan 0.000 0.537 35 Q N 0.551 120.371 119.800 0.033 0.000 3.379 35 Q HA 0.147 4.487 4.340 0.000 0.000 0.148 35 Q C -1.393 174.555 176.000 -0.086 0.000 0.996 35 Q CA -0.371 55.339 55.803 -0.155 0.000 1.199 35 Q CB 0.604 29.276 28.738 -0.109 0.000 1.896 35 Q HN 0.467 nan 8.270 nan 0.000 0.587 36 R N 1.324 121.742 120.500 -0.138 0.000 2.603 36 R HA 0.623 4.963 4.340 0.000 0.000 0.231 36 R C -0.440 175.775 176.300 -0.142 0.000 1.263 36 R CA -0.514 55.526 56.100 -0.099 0.000 1.102 36 R CB 0.712 30.961 30.300 -0.086 0.000 1.527 36 R HN 0.426 nan 8.270 nan 0.000 0.554 37 R N 0.316 120.707 120.500 -0.182 0.000 2.718 37 R HA 0.218 4.558 4.340 0.000 0.000 0.266 37 R C -1.045 175.061 176.300 -0.322 0.000 1.776 37 R CA -0.357 55.549 56.100 -0.323 0.000 1.567 37 R CB 0.960 30.934 30.300 -0.543 0.000 1.336 37 R HN 0.678 nan 8.270 nan 0.000 0.619 38 T N 3.928 118.358 114.554 -0.207 0.000 2.903 38 T HA -0.025 4.325 4.350 0.000 0.000 0.299 38 T C -1.170 173.435 174.700 -0.159 0.000 1.041 38 T CA -0.140 61.872 62.100 -0.146 0.000 1.138 38 T CB 0.537 69.345 68.868 -0.101 0.000 1.040 38 T HN 0.256 nan 8.240 nan 0.000 0.524 39 P HA 0.013 nan 4.420 nan 0.000 0.242 39 P C 0.486 177.764 177.300 -0.035 0.000 1.197 39 P CA 0.746 63.813 63.100 -0.055 0.000 0.765 39 P CB 0.397 32.087 31.700 -0.016 0.000 0.936 40 E N 0.842 121.012 120.200 -0.049 0.000 2.192 40 E HA 0.006 4.356 4.350 0.000 0.000 0.196 40 E C 1.646 178.224 176.600 -0.037 0.000 0.922 40 E CA 0.362 56.743 56.400 -0.031 0.000 0.924 40 E CB -0.179 29.505 29.700 -0.027 0.000 0.911 40 E HN 0.274 nan 8.360 nan 0.000 0.478 41 K N 0.344 120.710 120.400 -0.057 0.000 2.476 41 K HA 0.101 4.421 4.320 0.000 0.000 0.196 41 K C 0.089 176.646 176.600 -0.072 0.000 1.025 41 K CA 0.702 56.956 56.287 -0.055 0.000 1.138 41 K CB 0.502 32.968 32.500 -0.057 0.000 0.860 41 K HN -0.008 nan 8.250 nan 0.000 0.515 42 D N -0.303 120.037 120.400 -0.100 0.000 2.266 42 D HA 0.051 4.691 4.640 0.000 0.000 0.304 42 D C 0.751 177.038 176.300 -0.022 0.000 1.080 42 D CA 0.748 54.670 54.000 -0.131 0.000 0.850 42 D CB 1.083 41.645 40.800 -0.396 0.000 1.515 42 D HN 0.327 nan 8.370 nan 0.000 0.531 43 G N 1.696 110.481 108.800 -0.025 0.000 2.143 43 G HA2 -0.351 3.609 3.960 0.000 0.000 0.248 43 G HA3 -0.351 3.609 3.960 0.000 0.000 0.248 43 G C 0.502 175.511 174.900 0.183 0.000 0.991 43 G CA 1.250 46.394 45.100 0.073 0.000 0.689 43 G HN 0.521 nan 8.290 nan 0.000 0.522 44 Y N -3.857 116.447 120.300 0.007 0.000 2.730 44 Y HA 0.446 4.996 4.550 0.000 0.000 0.298 44 Y C 0.545 176.457 175.900 0.019 0.000 0.948 44 Y CA 0.460 58.568 58.100 0.013 0.000 1.127 44 Y CB 0.059 38.528 38.460 0.015 0.000 1.437 44 Y HN 0.799 nan 8.280 nan 0.000 0.589 45 T N 1.780 116.241 114.554 -0.156 0.000 0.542 45 T HA 0.296 4.646 4.350 0.000 0.000 0.774 45 T C -0.534 174.216 174.700 0.083 0.000 0.992 45 T CA 0.843 62.915 62.100 -0.047 0.000 4.076 45 T CB -1.203 67.697 68.868 0.054 0.000 2.303 45 T HN 1.879 nan 8.240 nan 0.000 0.398 46 A N 2.389 125.231 122.820 0.037 0.000 2.613 46 A HA 0.539 4.859 4.320 0.000 0.000 0.303 46 A C -0.717 176.912 177.584 0.074 0.000 0.915 46 A CA -0.292 51.834 52.037 0.148 0.000 0.654 46 A CB 0.258 19.453 19.000 0.324 0.000 1.280 46 A HN 1.277 nan 8.150 nan 0.000 0.407 47 V N 0.438 120.431 119.914 0.132 0.000 3.438 47 V HA 0.868 4.988 4.120 0.000 0.000 0.298 47 V C 0.397 176.562 176.094 0.119 0.000 1.148 47 V CA -0.074 62.277 62.300 0.084 0.000 0.994 47 V CB 1.750 33.617 31.823 0.073 0.000 1.236 47 V HN 1.120 nan 8.190 nan 0.000 0.455 48 Q N 0.952 120.815 119.800 0.106 0.000 2.795 48 Q HA 0.350 4.691 4.340 0.000 0.000 0.220 48 Q C -2.245 173.821 176.000 0.111 0.000 0.795 48 Q CA -0.446 55.421 55.803 0.107 0.000 0.875 48 Q CB 1.010 29.794 28.738 0.076 0.000 1.467 48 Q HN 0.534 nan 8.270 nan 0.000 0.449 49 L N 1.800 123.102 121.223 0.132 0.000 2.360 49 L HA 0.803 5.143 4.340 0.000 0.000 0.271 49 L C 0.832 177.779 176.870 0.129 0.000 1.057 49 L CA -0.205 54.712 54.840 0.128 0.000 0.803 49 L CB 1.060 43.210 42.059 0.151 0.000 1.207 49 L HN 0.701 nan 8.230 nan 0.000 0.445 50 G N -0.054 108.812 108.800 0.110 0.000 2.454 50 G HA2 0.520 4.480 3.960 0.000 0.000 0.329 50 G HA3 0.520 4.480 3.960 0.000 0.000 0.329 50 G C -0.769 174.212 174.900 0.135 0.000 1.177 50 G CA -0.199 44.972 45.100 0.119 0.000 0.951 50 G HN 0.471 nan 8.290 nan 0.000 0.485 51 F N 0.296 120.268 119.950 0.035 0.000 2.229 51 F HA 0.471 4.998 4.527 0.000 0.000 0.199 51 F C 0.853 176.668 175.800 0.025 0.000 1.184 51 F CA -0.509 57.510 58.000 0.031 0.000 1.216 51 F CB -0.160 38.857 39.000 0.029 0.000 1.633 51 F HN 0.211 nan 8.300 nan 0.000 0.431 52 L N 3.560 125.049 121.223 0.443 0.000 2.980 52 L HA -0.090 4.250 4.340 0.000 0.000 0.297 52 L C -1.862 175.043 176.870 0.060 0.000 1.024 52 L CA -0.267 54.718 54.840 0.241 0.000 1.118 52 L CB -1.020 41.195 42.059 0.260 0.000 1.559 52 L HN 0.172 nan 8.230 nan 0.000 0.427 53 P HA -0.237 nan 4.420 nan 0.000 0.207 53 P C -0.302 177.001 177.300 0.006 0.000 0.954 53 P CA 1.044 64.126 63.100 -0.030 0.000 0.990 53 P CB -0.219 31.448 31.700 -0.053 0.000 0.721 54 Q N 0.827 120.633 119.800 0.009 0.000 3.322 54 Q HA -0.210 4.130 4.340 0.000 0.000 0.397 54 Q C -0.668 175.346 176.000 0.023 0.000 1.138 54 Q CA 1.066 56.880 55.803 0.017 0.000 1.076 54 Q CB -1.187 27.565 28.738 0.024 0.000 1.246 54 Q HN 0.401 nan 8.270 nan 0.000 0.551 55 N N 3.250 121.960 118.700 0.018 0.000 4.101 55 N HA 0.093 4.833 4.740 0.000 0.000 0.182 55 N C -2.849 172.669 175.510 0.015 0.000 1.306 55 N CA -0.814 52.247 53.050 0.019 0.000 0.883 55 N CB 1.195 39.696 38.487 0.023 0.000 1.686 55 N HN 0.401 nan 8.380 nan 0.000 0.801 56 P HA -0.010 nan 4.420 nan 0.000 0.271 56 P C -0.787 176.520 177.300 0.011 0.000 1.601 56 P CA 0.373 63.480 63.100 0.011 0.000 0.856 56 P CB -0.341 31.365 31.700 0.010 0.000 1.820 57 K N 0.883 121.290 120.400 0.013 0.000 6.527 57 K HA -0.213 4.107 4.320 0.000 0.000 0.707 57 K C 0.101 176.709 176.600 0.013 0.000 2.023 57 K CA 0.698 56.993 56.287 0.013 0.000 1.629 57 K CB -0.666 31.840 32.500 0.011 0.000 1.835 57 K HN 0.261 nan 8.250 nan 0.000 0.314 58 R N 2.372 122.881 120.500 0.015 0.000 2.471 58 R HA 0.080 4.420 4.340 0.000 0.000 0.326 58 R C 1.153 177.462 176.300 0.015 0.000 0.875 58 R CA 0.215 56.324 56.100 0.014 0.000 1.102 58 R CB 0.276 30.585 30.300 0.015 0.000 1.749 58 R HN 0.294 nan 8.270 nan 0.000 0.487 59 V N 2.390 122.314 119.914 0.017 0.000 2.453 59 V HA -0.321 3.799 4.120 0.000 0.000 0.252 59 V C 0.458 176.561 176.094 0.015 0.000 1.068 59 V CA 2.428 64.739 62.300 0.019 0.000 1.070 59 V CB -0.823 31.014 31.823 0.022 0.000 0.664 59 V HN 0.757 nan 8.190 nan 0.000 0.461 60 N N -0.203 118.504 118.700 0.013 0.000 1.249 60 N HA -0.430 4.311 4.740 0.000 0.000 0.100 60 N C 1.137 176.653 175.510 0.009 0.000 0.804 60 N CA 2.113 55.169 53.050 0.010 0.000 0.834 60 N CB -1.377 37.115 38.487 0.008 0.000 0.912 60 N HN 0.461 nan 8.380 nan 0.000 0.683 61 R N 0.807 121.311 120.500 0.006 0.000 2.227 61 R HA -0.181 4.159 4.340 0.000 0.000 0.246 61 R C -1.091 175.211 176.300 0.003 0.000 1.119 61 R CA 2.422 58.524 56.100 0.003 0.000 0.930 61 R CB -1.876 28.424 30.300 0.000 0.000 0.912 61 R HN 0.798 nan 8.270 nan 0.000 0.435 62 P HA 0.040 nan 4.420 nan 0.000 0.231 62 P C 0.226 177.535 177.300 0.015 0.000 1.811 62 P CA 0.248 63.351 63.100 0.004 0.000 1.051 62 P CB 0.536 32.238 31.700 0.002 0.000 1.951 63 L N 1.845 123.079 121.223 0.019 0.000 2.291 63 L HA 0.005 4.345 4.340 0.000 0.000 0.214 63 L C 1.257 178.153 176.870 0.043 0.000 1.120 63 L CA 0.393 55.250 54.840 0.028 0.000 0.799 63 L CB -0.297 41.778 42.059 0.027 0.000 0.925 63 L HN 0.226 nan 8.230 nan 0.000 0.446 64 K N 1.108 121.533 120.400 0.041 0.000 3.985 64 K HA -0.224 4.096 4.320 0.000 0.000 0.274 64 K C 0.747 177.415 176.600 0.113 0.000 0.799 64 K CA 0.323 56.651 56.287 0.068 0.000 0.661 64 K CB -1.235 31.291 32.500 0.044 0.000 1.778 64 K HN 0.553 nan 8.250 nan 0.000 0.429 65 G N 0.540 109.407 108.800 0.111 0.000 3.124 65 G HA2 -0.149 3.812 3.960 0.000 0.000 0.212 65 G HA3 -0.149 3.812 3.960 0.000 0.000 0.212 65 G C 0.691 175.686 174.900 0.158 0.000 1.181 65 G CA 0.323 45.487 45.100 0.108 0.000 0.803 65 G HN 0.770 nan 8.290 nan 0.000 0.529 66 H N -0.250 118.864 119.070 0.073 0.000 2.545 66 H HA -0.018 4.538 4.556 0.000 0.000 0.294 66 H C -0.331 175.137 175.328 0.233 0.000 1.083 66 H CA 0.808 56.907 56.048 0.085 0.000 1.204 66 H CB -0.336 29.429 29.762 0.005 0.000 1.350 66 H HN 0.350 nan 8.280 nan 0.000 0.582 67 F N -2.534 117.389 119.950 -0.045 0.000 2.608 67 F HA 0.405 4.932 4.527 0.000 0.000 0.309 67 F C 1.232 177.000 175.800 -0.053 0.000 1.103 67 F CA -0.775 57.167 58.000 -0.097 0.000 0.954 67 F CB 0.986 39.951 39.000 -0.058 0.000 1.267 67 F HN 0.025 nan 8.300 nan 0.000 0.444 68 A N 3.429 126.139 122.820 -0.183 0.000 1.879 68 A HA -0.331 3.989 4.320 0.000 0.000 0.222 68 A C 1.777 179.305 177.584 -0.093 0.000 1.368 68 A CA 2.557 54.488 52.037 -0.176 0.000 0.707 68 A CB -0.682 18.139 19.000 -0.299 0.000 0.846 68 A HN 0.807 nan 8.150 nan 0.000 0.468 69 K N 0.134 120.465 120.400 -0.115 0.000 2.520 69 K HA -0.039 4.281 4.320 0.000 0.000 0.198 69 K C 1.775 178.378 176.600 0.005 0.000 1.045 69 K CA 0.901 57.159 56.287 -0.049 0.000 0.934 69 K CB -0.653 31.824 32.500 -0.039 0.000 0.766 69 K HN 0.586 nan 8.250 nan 0.000 0.483 70 A N 1.236 124.079 122.820 0.038 0.000 2.001 70 A HA -0.234 4.086 4.320 0.000 0.000 0.224 70 A C 1.694 179.295 177.584 0.028 0.000 1.203 70 A CA 1.661 53.732 52.037 0.057 0.000 0.667 70 A CB -1.596 17.443 19.000 0.065 0.000 0.823 70 A HN 0.445 nan 8.150 nan 0.000 0.473 71 G N -0.725 108.080 108.800 0.007 0.000 2.020 71 G HA2 0.085 4.045 3.960 0.000 0.000 0.237 71 G HA3 0.085 4.045 3.960 0.000 0.000 0.237 71 G C 0.361 175.264 174.900 0.004 0.000 0.652 71 G CA 0.440 45.539 45.100 -0.002 0.000 1.014 71 G HN 1.539 nan 8.290 nan 0.000 0.383 72 V N -0.065 119.856 119.914 0.012 0.000 5.195 72 V HA -0.238 3.882 4.120 0.000 0.000 0.361 72 V C 1.112 177.217 176.094 0.019 0.000 0.690 72 V CA 1.321 63.630 62.300 0.015 0.000 1.388 72 V CB -1.331 30.498 31.823 0.009 0.000 1.652 72 V HN 1.014 nan 8.190 nan 0.000 0.461 73 E N 6.263 126.481 120.200 0.029 0.000 2.680 73 E HA 0.006 4.356 4.350 0.000 0.000 0.278 73 E C -1.544 175.078 176.600 0.035 0.000 1.018 73 E CA 0.084 56.505 56.400 0.036 0.000 0.991 73 E CB 0.218 29.943 29.700 0.043 0.000 1.006 73 E HN 0.638 nan 8.360 nan 0.000 0.464 74 P HA -0.016 nan 4.420 nan 0.000 0.282 74 P C 0.485 177.831 177.300 0.076 0.000 1.249 74 P CA -0.241 62.896 63.100 0.061 0.000 0.806 74 P CB 1.187 32.935 31.700 0.081 0.000 0.984 75 V N 3.269 123.231 119.914 0.080 0.000 2.215 75 V HA -0.226 3.894 4.120 0.000 0.000 0.249 75 V C 1.655 177.795 176.094 0.076 0.000 1.054 75 V CA 1.838 64.180 62.300 0.070 0.000 1.012 75 V CB -1.093 30.773 31.823 0.070 0.000 0.639 75 V HN 0.619 nan 8.190 nan 0.000 0.448 76 R N 0.980 121.543 120.500 0.106 0.000 2.488 76 R HA 0.101 4.441 4.340 0.000 0.000 0.306 76 R C 0.788 177.151 176.300 0.105 0.000 1.271 76 R CA -0.192 55.962 56.100 0.089 0.000 1.022 76 R CB -0.567 29.776 30.300 0.071 0.000 1.054 76 R HN 0.281 nan 8.270 nan 0.000 0.500 77 I N 2.043 122.656 120.570 0.072 0.000 4.882 77 I HA -0.398 3.772 4.170 0.000 0.000 0.043 77 I C 0.531 176.703 176.117 0.091 0.000 0.637 77 I CA 1.738 63.079 61.300 0.068 0.000 0.466 77 I CB -1.565 36.464 38.000 0.048 0.000 0.468 77 I HN 0.469 nan 8.210 nan 0.000 0.210 78 L N -2.165 119.107 121.223 0.082 0.000 2.789 78 L HA 0.680 5.020 4.340 0.000 0.000 0.254 78 L C -0.661 176.258 176.870 0.082 0.000 0.952 78 L CA -0.838 54.061 54.840 0.098 0.000 0.942 78 L CB 1.279 43.395 42.059 0.094 0.000 1.502 78 L HN 0.344 nan 8.230 nan 0.000 0.425 79 R N -0.083 120.473 120.500 0.093 0.000 2.867 79 R HA 0.805 5.145 4.340 0.000 0.000 0.268 79 R C -0.690 175.672 176.300 0.104 0.000 1.014 79 R CA -0.803 55.346 56.100 0.083 0.000 0.946 79 R CB 1.657 31.996 30.300 0.064 0.000 1.208 79 R HN 0.811 nan 8.270 nan 0.000 0.477 80 E N 0.806 121.069 120.200 0.105 0.000 2.330 80 E HA 0.326 4.676 4.350 0.000 0.000 0.256 80 E C 0.150 176.836 176.600 0.142 0.000 1.146 80 E CA -0.568 55.914 56.400 0.137 0.000 0.945 80 E CB 0.840 30.635 29.700 0.157 0.000 1.182 80 E HN 0.273 nan 8.360 nan 0.000 0.480 81 I N 0.936 121.618 120.570 0.188 0.000 3.994 81 I HA 0.113 4.283 4.170 0.000 0.000 0.323 81 I C 0.473 176.699 176.117 0.181 0.000 1.501 81 I CA -0.109 61.295 61.300 0.172 0.000 1.112 81 I CB -0.234 37.915 38.000 0.249 0.000 1.254 81 I HN 0.529 nan 8.210 nan 0.000 0.495 82 R N 2.070 122.684 120.500 0.191 0.000 3.548 82 R HA -0.292 4.048 4.340 0.000 0.000 0.584 82 R C -0.539 175.896 176.300 0.226 0.000 0.241 82 R CA 1.500 57.719 56.100 0.199 0.000 1.804 82 R CB -1.112 29.255 30.300 0.111 0.000 0.899 82 R HN 0.221 nan 8.270 nan 0.000 0.609 83 D N 0.826 121.339 120.400 0.189 0.000 2.899 83 D HA 0.196 4.836 4.640 0.000 0.000 0.254 83 D C -0.138 176.330 176.300 0.281 0.000 1.320 83 D CA 1.862 55.974 54.000 0.187 0.000 0.929 83 D CB -0.706 40.175 40.800 0.134 0.000 1.148 83 D HN 0.371 nan 8.370 nan 0.000 0.571 84 F N 1.717 121.700 119.950 0.054 0.000 2.728 84 F HA 0.192 4.719 4.527 0.000 0.000 0.315 84 F C -1.725 174.093 175.800 0.030 0.000 1.096 84 F CA -0.948 57.075 58.000 0.040 0.000 0.997 84 F CB 1.301 40.328 39.000 0.044 0.000 1.252 84 F HN 0.071 nan 8.300 nan 0.000 0.458 85 N N 6.509 124.878 118.700 -0.551 0.000 2.875 85 N HA 0.265 5.005 4.740 0.000 0.000 0.253 85 N C -2.741 172.434 175.510 -0.560 0.000 1.296 85 N CA -0.817 51.928 53.050 -0.508 0.000 0.816 85 N CB 2.100 40.472 38.487 -0.193 0.000 1.504 85 N HN 0.504 nan 8.380 nan 0.000 0.582 86 P HA 0.214 nan 4.420 nan 0.000 0.338 86 P C -0.556 176.622 177.300 -0.204 0.000 1.417 86 P CA 0.318 63.173 63.100 -0.409 0.000 0.868 86 P CB 0.507 31.976 31.700 -0.385 0.000 2.131 87 E N -0.973 119.146 120.200 -0.136 0.000 3.312 87 E HA 0.415 4.765 4.350 0.000 0.000 0.215 87 E C 0.530 177.078 176.600 -0.087 0.000 1.160 87 E CA -0.746 55.599 56.400 -0.092 0.000 1.267 87 E CB -0.771 28.889 29.700 -0.067 0.000 1.361 87 E HN 0.534 nan 8.360 nan 0.000 0.433 88 G N 2.500 111.248 108.800 -0.085 0.000 1.980 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.241 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.241 88 G C -0.150 174.690 174.900 -0.099 0.000 0.728 88 G CA 1.224 46.287 45.100 -0.061 0.000 0.968 88 G HN 0.613 nan 8.290 nan 0.000 0.377 89 D N -0.212 120.140 120.400 -0.080 0.000 3.285 89 D HA 0.294 4.934 4.640 0.000 0.000 0.273 89 D C 0.281 176.547 176.300 -0.058 0.000 1.295 89 D CA 0.311 54.260 54.000 -0.085 0.000 0.762 89 D CB -0.430 40.321 40.800 -0.082 0.000 1.379 89 D HN 0.282 nan 8.370 nan 0.000 0.612 90 T N -0.244 114.285 114.554 -0.042 0.000 0.555 90 T HA -0.138 4.212 4.350 0.000 0.000 0.772 90 T C 0.172 174.863 174.700 -0.016 0.000 0.992 90 T CA 0.473 62.558 62.100 -0.026 0.000 4.068 90 T CB -0.429 68.414 68.868 -0.042 0.000 2.298 90 T HN 0.157 nan 8.240 nan 0.000 0.397 91 V N 5.245 125.166 119.914 0.011 0.000 2.498 91 V HA 0.475 4.596 4.120 0.000 0.000 0.279 91 V C 1.533 177.629 176.094 0.003 0.000 1.048 91 V CA 0.246 62.563 62.300 0.029 0.000 0.967 91 V CB 1.362 33.248 31.823 0.104 0.000 0.988 91 V HN 1.187 nan 8.190 nan 0.000 0.473 92 T N 2.650 117.198 114.554 -0.012 0.000 3.440 92 T HA 0.350 4.700 4.350 0.000 0.000 0.308 92 T C 0.793 175.480 174.700 -0.022 0.000 1.249 92 T CA 0.217 62.305 62.100 -0.019 0.000 0.903 92 T CB 0.828 69.683 68.868 -0.021 0.000 2.240 92 T HN 0.213 nan 8.240 nan 0.000 0.546 93 V N -0.193 119.712 119.914 -0.016 0.000 3.431 93 V HA 0.249 4.369 4.120 0.000 0.000 0.255 93 V C 2.331 178.418 176.094 -0.012 0.000 1.403 93 V CA 0.167 62.470 62.300 0.005 0.000 1.101 93 V CB -0.266 31.592 31.823 0.058 0.000 0.891 93 V HN 0.706 nan 8.190 nan 0.000 0.446 94 E N 1.190 121.382 120.200 -0.014 0.000 2.339 94 E HA -0.211 4.139 4.350 0.000 0.000 0.201 94 E C 1.966 178.545 176.600 -0.035 0.000 1.015 94 E CA 1.258 57.655 56.400 -0.005 0.000 0.841 94 E CB -0.159 29.537 29.700 -0.007 0.000 0.754 94 E HN 0.521 nan 8.360 nan 0.000 0.508 95 I N -0.281 120.210 120.570 -0.131 0.000 2.208 95 I HA -0.216 3.955 4.170 0.000 0.000 0.245 95 I C 0.571 176.546 176.117 -0.237 0.000 1.097 95 I CA 1.089 62.228 61.300 -0.269 0.000 1.363 95 I CB -1.168 36.502 38.000 -0.549 0.000 1.051 95 I HN -0.047 nan 8.210 nan 0.000 0.413 96 F N 3.071 123.031 119.950 0.016 0.000 2.334 96 F HA 0.399 4.926 4.527 0.000 0.000 0.367 96 F C 0.788 176.594 175.800 0.009 0.000 1.115 96 F CA -1.189 56.815 58.000 0.007 0.000 1.116 96 F CB 0.305 39.305 39.000 -0.000 0.000 1.230 96 F HN -0.128 nan 8.300 nan 0.000 0.484 97 K N 4.617 125.145 120.400 0.214 0.000 2.249 97 K HA 0.303 4.623 4.320 0.000 0.000 0.280 97 K C -2.477 174.177 176.600 0.091 0.000 1.033 97 K CA -1.743 54.615 56.287 0.118 0.000 0.946 97 K CB 0.521 33.072 32.500 0.085 0.000 1.005 97 K HN 0.214 nan 8.250 nan 0.000 0.469 98 P HA -0.094 nan 4.420 nan 0.000 0.256 98 P C 0.390 177.704 177.300 0.024 0.000 1.189 98 P CA 0.856 63.978 63.100 0.035 0.000 0.808 98 P CB 0.326 32.044 31.700 0.031 0.000 0.793 99 G N 2.636 111.440 108.800 0.007 0.000 3.675 99 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 99 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 99 G C -0.065 174.828 174.900 -0.011 0.000 1.086 99 G CA -0.482 44.619 45.100 0.001 0.000 0.894 99 G HN 0.474 nan 8.290 nan 0.000 0.412 100 E N 1.092 121.290 120.200 -0.004 0.000 2.438 100 E HA 0.408 4.758 4.350 0.000 0.000 0.261 100 E C 0.042 176.593 176.600 -0.082 0.000 1.103 100 E CA 0.105 56.494 56.400 -0.018 0.000 0.959 100 E CB 0.452 30.170 29.700 0.031 0.000 0.958 100 E HN 0.059 nan 8.360 nan 0.000 0.447 101 R N 0.973 121.424 120.500 -0.081 0.000 2.407 101 R HA 0.390 4.731 4.340 0.000 0.000 0.303 101 R C -0.568 175.635 176.300 -0.162 0.000 0.981 101 R CA -0.712 55.323 56.100 -0.108 0.000 0.905 101 R CB 1.181 31.442 30.300 -0.064 0.000 1.099 101 R HN 0.460 nan 8.270 nan 0.000 0.459 102 V N -1.000 118.792 119.914 -0.204 0.000 3.074 102 V HA 0.660 4.780 4.120 0.000 0.000 0.314 102 V C -0.972 175.030 176.094 -0.153 0.000 1.117 102 V CA -0.983 61.169 62.300 -0.247 0.000 1.014 102 V CB 2.892 34.452 31.823 -0.438 0.000 1.057 102 V HN 0.534 nan 8.190 nan 0.000 0.438 103 D N 2.205 122.531 120.400 -0.123 0.000 2.440 103 D HA 0.534 5.174 4.640 0.000 0.000 0.239 103 D C -0.538 175.717 176.300 -0.074 0.000 1.084 103 D CA -0.055 53.897 54.000 -0.080 0.000 0.843 103 D CB 1.770 42.538 40.800 -0.053 0.000 1.097 103 D HN 0.550 nan 8.370 nan 0.000 0.531 104 V N 2.450 122.321 119.914 -0.072 0.000 2.383 104 V HA 0.349 4.469 4.120 0.000 0.000 0.275 104 V C 0.657 176.723 176.094 -0.048 0.000 1.036 104 V CA -0.347 61.918 62.300 -0.059 0.000 0.889 104 V CB 1.452 33.236 31.823 -0.064 0.000 0.985 104 V HN 0.436 nan 8.190 nan 0.000 0.459 105 T N 3.667 118.197 114.554 -0.039 0.000 2.928 105 T HA 0.806 5.156 4.350 0.000 0.000 0.284 105 T C 0.437 175.110 174.700 -0.045 0.000 1.008 105 T CA 0.021 62.097 62.100 -0.039 0.000 1.057 105 T CB 1.789 70.639 68.868 -0.030 0.000 1.018 105 T HN 1.071 nan 8.240 nan 0.000 0.493 106 G N 0.259 109.029 108.800 -0.050 0.000 2.554 106 G HA2 0.527 4.487 3.960 0.000 0.000 0.306 106 G HA3 0.527 4.487 3.960 0.000 0.000 0.306 106 G C -1.382 173.482 174.900 -0.060 0.000 1.320 106 G CA -0.617 44.449 45.100 -0.057 0.000 0.800 106 G HN 0.573 nan 8.290 nan 0.000 0.481 107 T N 1.677 116.192 114.554 -0.064 0.000 2.874 107 T HA 0.507 4.857 4.350 0.000 0.000 0.321 107 T C 0.562 175.214 174.700 -0.080 0.000 1.075 107 T CA -0.068 61.991 62.100 -0.068 0.000 0.966 107 T CB 0.472 69.306 68.868 -0.057 0.000 1.001 107 T HN 1.029 nan 8.240 nan 0.000 0.476 108 S N 4.229 119.867 115.700 -0.104 0.000 2.626 108 S HA 0.034 4.504 4.470 0.000 0.000 0.303 108 S C 0.300 174.823 174.600 -0.128 0.000 1.256 108 S CA -0.422 57.699 58.200 -0.132 0.000 1.069 108 S CB -0.054 63.025 63.200 -0.201 0.000 0.807 108 S HN 0.561 nan 8.310 nan 0.000 0.500 109 K N 2.300 122.638 120.400 -0.103 0.000 2.530 109 K HA 0.043 4.363 4.320 0.000 0.000 0.280 109 K C 0.901 177.434 176.600 -0.111 0.000 1.004 109 K CA 0.682 56.920 56.287 -0.082 0.000 1.071 109 K CB -0.039 32.425 32.500 -0.059 0.000 0.876 109 K HN 0.824 nan 8.250 nan 0.000 0.487 110 G N 2.747 111.497 108.800 -0.085 0.000 2.365 110 G HA2 0.044 4.004 3.960 0.000 0.000 0.293 110 G HA3 0.044 4.004 3.960 0.000 0.000 0.293 110 G C 0.446 175.298 174.900 -0.079 0.000 1.128 110 G CA -0.448 44.589 45.100 -0.104 0.000 0.971 110 G HN 0.616 nan 8.290 nan 0.000 0.422 111 R N 1.721 122.157 120.500 -0.106 0.000 2.299 111 R HA 0.268 4.609 4.340 0.000 0.000 0.197 111 R C 1.758 178.057 176.300 -0.002 0.000 0.971 111 R CA 0.958 57.052 56.100 -0.011 0.000 1.030 111 R CB 0.013 30.388 30.300 0.125 0.000 0.932 111 R HN 0.949 nan 8.270 nan 0.000 0.477 112 G N 0.685 109.451 108.800 -0.056 0.000 2.642 112 G HA2 -0.343 3.617 3.960 0.000 0.000 0.231 112 G HA3 -0.343 3.617 3.960 0.000 0.000 0.231 112 G C -0.425 174.565 174.900 0.151 0.000 1.338 112 G CA -0.382 44.763 45.100 0.074 0.000 0.883 112 G HN 0.308 nan 8.290 nan 0.000 0.570 113 F N 2.278 122.259 119.950 0.051 0.000 2.556 113 F HA 0.463 4.990 4.527 0.000 0.000 0.344 113 F C 1.051 176.840 175.800 -0.019 0.000 1.255 113 F CA -0.209 57.815 58.000 0.039 0.000 1.091 113 F CB -0.469 38.557 39.000 0.044 0.000 1.325 113 F HN 0.819 nan 8.300 nan 0.000 0.627 114 A N 4.960 127.918 122.820 0.229 0.000 2.301 114 A HA 0.596 4.916 4.320 0.000 0.000 0.312 114 A C 0.312 177.831 177.584 -0.109 0.000 1.182 114 A CA -0.133 51.888 52.037 -0.027 0.000 0.826 114 A CB 0.754 19.691 19.000 -0.105 0.000 1.134 114 A HN 0.818 nan 8.150 nan 0.000 0.501 115 G N 0.156 108.827 108.800 -0.215 0.000 2.572 115 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 115 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 115 G C 0.223 174.990 174.900 -0.222 0.000 1.197 115 G CA -0.215 44.745 45.100 -0.234 0.000 0.870 115 G HN 1.236 nan 8.290 nan 0.000 0.548 116 V N 3.061 122.853 119.914 -0.204 0.000 2.901 116 V HA 0.229 4.349 4.120 0.000 0.000 0.307 116 V C 1.062 177.030 176.094 -0.210 0.000 1.084 116 V CA 1.478 63.615 62.300 -0.271 0.000 1.184 116 V CB 0.572 32.092 31.823 -0.506 0.000 0.941 116 V HN 1.302 nan 8.190 nan 0.000 0.493 117 M N 4.093 123.610 119.600 -0.137 0.000 2.942 117 M HA -0.135 4.345 4.480 0.000 0.000 0.230 117 M C 0.213 176.452 176.300 -0.100 0.000 0.489 117 M CA 1.598 56.897 55.300 -0.001 0.000 0.810 117 M CB -1.172 31.445 32.600 0.029 0.000 2.949 117 M HN 0.870 nan 8.290 nan 0.000 0.544 118 K N -0.786 119.486 120.400 -0.212 0.000 1.927 118 K HA 0.157 4.477 4.320 0.000 0.000 0.127 118 K C 0.976 177.169 176.600 -0.680 0.000 2.420 118 K CA 0.482 56.572 56.287 -0.330 0.000 1.187 118 K CB -0.461 31.863 32.500 -0.292 0.000 2.694 118 K HN 0.431 nan 8.250 nan 0.000 0.406 119 R N -0.317 119.748 120.500 -0.724 0.000 2.127 119 R HA 0.070 4.410 4.340 0.000 0.000 0.217 119 R C 0.490 176.145 176.300 -1.074 0.000 1.074 119 R CA 1.388 56.788 56.100 -1.167 0.000 0.991 119 R CB 0.118 29.924 30.300 -0.823 0.000 0.895 119 R HN 0.262 nan 8.270 nan 0.000 0.450 120 W N -0.326 120.805 121.300 -0.283 0.000 2.007 120 W HA 0.317 4.978 4.660 0.000 0.000 0.301 120 W C -0.383 176.197 176.519 0.101 0.000 0.887 120 W CA -0.834 56.465 57.345 -0.077 0.000 1.625 120 W CB -0.243 29.162 29.460 -0.093 0.000 1.078 120 W HN 0.001 nan 8.180 nan 0.000 0.502 121 N N 1.415 120.209 118.700 0.158 0.000 2.607 121 N HA -0.235 4.505 4.740 0.000 0.000 0.285 121 N C -0.568 175.158 175.510 0.360 0.000 1.151 121 N CA 0.614 53.768 53.050 0.173 0.000 0.749 121 N CB -0.817 37.742 38.487 0.118 0.000 0.923 121 N HN -0.037 nan 8.380 nan 0.000 0.552 122 F N 0.043 120.027 119.950 0.057 0.000 2.377 122 F HA 0.680 5.207 4.527 0.000 0.000 0.335 122 F C 1.641 177.458 175.800 0.028 0.000 1.099 122 F CA -0.401 57.630 58.000 0.051 0.000 1.072 122 F CB 0.238 39.272 39.000 0.056 0.000 1.417 122 F HN 0.250 nan 8.300 nan 0.000 0.495 123 A N 0.391 123.292 122.820 0.134 0.000 1.887 123 A HA 0.447 4.767 4.320 0.000 0.000 0.212 123 A C 1.365 179.009 177.584 0.100 0.000 1.198 123 A CA 1.114 53.187 52.037 0.060 0.000 0.628 123 A CB -1.239 17.746 19.000 -0.026 0.000 0.847 123 A HN 1.383 nan 8.150 nan 0.000 0.449 124 G N -1.804 107.082 108.800 0.142 0.000 2.528 124 G HA2 0.248 4.208 3.960 0.000 0.000 0.262 124 G HA3 0.248 4.208 3.960 0.000 0.000 0.262 124 G C 0.502 175.464 174.900 0.103 0.000 1.200 124 G CA -0.045 45.139 45.100 0.140 0.000 0.951 124 G HN 1.676 nan 8.290 nan 0.000 0.566 125 G N -0.078 108.788 108.800 0.111 0.000 3.013 125 G HA2 0.858 4.818 3.960 0.000 0.000 0.278 125 G HA3 0.858 4.818 3.960 0.000 0.000 0.278 125 G C -2.648 172.325 174.900 0.122 0.000 1.353 125 G CA -0.117 45.043 45.100 0.099 0.000 1.043 125 G HN 0.859 nan 8.290 nan 0.000 0.523 126 P HA 0.272 nan 4.420 nan 0.000 0.280 126 P C -0.472 176.943 177.300 0.193 0.000 1.244 126 P CA -0.248 62.934 63.100 0.136 0.000 0.784 126 P CB 2.082 33.862 31.700 0.133 0.000 0.913 127 D N 0.430 120.879 120.400 0.080 0.000 2.221 127 D HA -0.113 4.527 4.640 0.000 0.000 0.204 127 D C 1.436 177.786 176.300 0.083 0.000 0.982 127 D CA 1.596 55.559 54.000 -0.061 0.000 0.857 127 D CB 0.217 40.982 40.800 -0.058 0.000 0.934 127 D HN 0.526 nan 8.370 nan 0.000 0.475 128 S N -2.696 113.106 115.700 0.170 0.000 3.728 128 S HA 0.413 4.883 4.470 0.000 0.000 0.253 128 S C 0.630 175.364 174.600 0.224 0.000 1.032 128 S CA 0.045 58.359 58.200 0.189 0.000 1.323 128 S CB 1.572 64.810 63.200 0.064 0.000 1.223 128 S HN 0.171 nan 8.310 nan 0.000 0.728 129 H N 0.230 119.357 119.070 0.094 0.000 1.452 129 H HA -0.232 4.324 4.556 0.000 0.000 0.090 129 H C 1.312 176.677 175.328 0.062 0.000 0.609 129 H CA 2.297 58.383 56.048 0.064 0.000 1.901 129 H CB -1.749 28.040 29.762 0.046 0.000 2.257 129 H HN 0.909 nan 8.280 nan 0.000 0.961 130 G N 0.521 109.452 108.800 0.218 0.000 2.522 130 G HA2 0.359 4.319 3.960 0.000 0.000 0.223 130 G HA3 0.359 4.319 3.960 0.000 0.000 0.223 130 G C 0.339 175.288 174.900 0.082 0.000 1.565 130 G CA 0.301 45.468 45.100 0.112 0.000 1.053 130 G HN 0.849 nan 8.290 nan 0.000 0.547 131 A N -2.169 120.664 122.820 0.021 0.000 2.409 131 A HA 0.338 4.658 4.320 0.000 0.000 0.246 131 A C 0.857 178.408 177.584 -0.054 0.000 1.099 131 A CA 0.332 52.358 52.037 -0.018 0.000 0.789 131 A CB 0.056 19.008 19.000 -0.080 0.000 1.053 131 A HN 0.820 nan 8.150 nan 0.000 0.503 132 H N -0.979 117.978 119.070 -0.188 0.000 2.923 132 H HA 0.291 4.847 4.556 0.000 0.000 0.268 132 H C -0.110 174.940 175.328 -0.463 0.000 1.148 132 H CA 0.156 56.034 56.048 -0.284 0.000 1.146 132 H CB 0.279 30.092 29.762 0.085 0.000 1.607 132 H HN 0.642 nan 8.280 nan 0.000 0.566 133 K N 1.249 121.445 120.400 -0.341 0.000 3.167 133 K HA 0.218 4.538 4.320 0.000 0.000 0.208 133 K C -0.598 175.811 176.600 -0.318 0.000 1.159 133 K CA -0.061 56.077 56.287 -0.248 0.000 1.018 133 K CB 0.154 32.586 32.500 -0.114 0.000 0.927 133 K HN 0.165 nan 8.250 nan 0.000 0.476 134 I N -2.885 117.450 120.570 -0.391 0.000 3.337 134 I HA 0.073 4.243 4.170 0.000 0.000 0.321 134 I C 0.736 176.821 176.117 -0.053 0.000 1.413 134 I CA -0.444 60.723 61.300 -0.222 0.000 0.881 134 I CB -0.280 37.600 38.000 -0.199 0.000 1.976 134 I HN 0.089 nan 8.210 nan 0.000 0.715 135 H N 2.369 121.445 119.070 0.010 0.000 2.353 135 H HA 0.140 4.696 4.556 0.000 0.000 0.300 135 H C 1.081 176.428 175.328 0.031 0.000 1.090 135 H CA 1.510 57.546 56.048 -0.019 0.000 1.327 135 H CB 0.185 29.878 29.762 -0.114 0.000 1.383 135 H HN 0.440 nan 8.280 nan 0.000 0.508 136 R N 0.332 120.943 120.500 0.185 0.000 2.613 136 R HA 0.146 4.487 4.340 0.000 0.000 0.361 136 R C -0.132 176.180 176.300 0.021 0.000 1.072 136 R CA -0.179 55.967 56.100 0.076 0.000 1.089 136 R CB 0.791 31.091 30.300 0.001 0.000 1.343 136 R HN 0.288 nan 8.270 nan 0.000 0.571 137 H N 1.883 120.976 119.070 0.038 0.000 2.615 137 H HA 0.074 4.630 4.556 0.000 0.000 0.363 137 H C -1.227 174.160 175.328 0.098 0.000 1.148 137 H CA -1.181 54.891 56.048 0.039 0.000 1.401 137 H CB 1.625 31.394 29.762 0.012 0.000 1.461 137 H HN -0.040 nan 8.280 nan 0.000 0.588 138 P HA -0.037 nan 4.420 nan 0.000 0.219 138 P C 0.844 178.289 177.300 0.243 0.000 1.150 138 P CA 1.412 64.670 63.100 0.264 0.000 0.814 138 P CB 0.926 32.725 31.700 0.165 0.000 0.787 139 G N 0.054 108.969 108.800 0.191 0.000 2.496 139 G HA2 -0.236 3.724 3.960 0.000 0.000 0.243 139 G HA3 -0.236 3.724 3.960 0.000 0.000 0.243 139 G C -0.109 174.847 174.900 0.094 0.000 1.176 139 G CA 0.061 45.232 45.100 0.119 0.000 0.940 139 G HN 0.543 nan 8.290 nan 0.000 0.573 140 S N 0.145 115.882 115.700 0.062 0.000 2.584 140 S HA 0.535 5.005 4.470 0.000 0.000 0.270 140 S C 1.308 175.947 174.600 0.064 0.000 1.346 140 S CA 0.608 58.836 58.200 0.047 0.000 1.018 140 S CB 0.196 63.412 63.200 0.026 0.000 0.899 140 S HN 1.666 nan 8.310 nan 0.000 0.542 141 I N 0.196 120.795 120.570 0.048 0.000 3.820 141 I HA 0.621 4.792 4.170 0.000 0.000 0.323 141 I C 0.294 176.417 176.117 0.010 0.000 1.482 141 I CA -0.531 60.801 61.300 0.052 0.000 1.048 141 I CB 0.056 38.089 38.000 0.054 0.000 1.436 141 I HN 0.707 nan 8.210 nan 0.000 0.575 142 G N 0.948 109.745 108.800 -0.005 0.000 2.364 142 G HA2 0.347 4.308 3.960 0.000 0.000 0.286 142 G HA3 0.347 4.308 3.960 0.000 0.000 0.286 142 G C -2.024 172.852 174.900 -0.041 0.000 1.241 142 G CA -0.705 44.355 45.100 -0.066 0.000 0.887 142 G HN 0.325 nan 8.290 nan 0.000 0.484 143 N N -1.120 117.538 118.700 -0.069 0.000 3.002 143 N HA 0.558 5.298 4.740 0.000 0.000 0.331 143 N C 0.598 176.085 175.510 -0.040 0.000 1.384 143 N CA -1.089 51.937 53.050 -0.039 0.000 0.780 143 N CB 1.633 40.099 38.487 -0.036 0.000 1.492 143 N HN 0.294 nan 8.380 nan 0.000 0.608 144 R N 0.900 121.383 120.500 -0.028 0.000 0.642 144 R HA 0.199 4.539 4.340 0.000 0.000 0.048 144 R C 1.233 177.514 176.300 -0.032 0.000 0.504 144 R CA 0.081 56.166 56.100 -0.025 0.000 2.167 144 R CB -0.299 29.991 30.300 -0.017 0.000 0.523 144 R HN 0.432 nan 8.270 nan 0.000 0.801 145 K N 0.972 121.357 120.400 -0.025 0.000 2.094 145 K HA -0.096 4.224 4.320 0.000 0.000 0.220 145 K C 0.695 177.276 176.600 -0.033 0.000 0.919 145 K CA 1.330 57.601 56.287 -0.026 0.000 1.034 145 K CB -1.264 31.225 32.500 -0.018 0.000 0.810 145 K HN 0.739 nan 8.250 nan 0.000 0.603 146 T N 1.907 116.446 114.554 -0.025 0.000 2.765 146 T HA -0.035 4.315 4.350 0.000 0.000 0.275 146 T C -1.279 173.398 174.700 -0.037 0.000 1.007 146 T CA -0.842 61.242 62.100 -0.026 0.000 1.175 146 T CB 0.401 69.261 68.868 -0.013 0.000 0.993 146 T HN 0.236 nan 8.240 nan 0.000 0.510 147 P HA 0.093 nan 4.420 nan 0.000 0.217 147 P C 1.373 178.634 177.300 -0.066 0.000 1.151 147 P CA 1.601 64.661 63.100 -0.066 0.000 0.828 147 P CB -0.447 31.184 31.700 -0.115 0.000 0.788 148 G N 0.352 109.104 108.800 -0.081 0.000 2.195 148 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 148 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 148 G C 0.492 175.346 174.900 -0.076 0.000 0.990 148 G CA 0.317 45.378 45.100 -0.064 0.000 0.639 148 G HN 0.649 nan 8.290 nan 0.000 0.514 149 R N -0.992 119.441 120.500 -0.112 0.000 3.067 149 R HA 0.884 5.224 4.340 0.000 0.000 0.222 149 R C -0.869 175.322 176.300 -0.181 0.000 1.551 149 R CA -0.649 55.381 56.100 -0.116 0.000 1.034 149 R CB 1.122 31.365 30.300 -0.095 0.000 1.889 149 R HN 0.306 nan 8.270 nan 0.000 0.526 150 V N 0.911 120.727 119.914 -0.162 0.000 2.709 150 V HA 0.288 4.408 4.120 0.000 0.000 0.308 150 V C -1.178 174.830 176.094 -0.142 0.000 1.062 150 V CA -0.933 61.258 62.300 -0.182 0.000 0.901 150 V CB 1.596 33.379 31.823 -0.067 0.000 1.003 150 V HN 0.481 nan 8.190 nan 0.000 0.425 151 Y N 2.769 123.064 120.300 -0.008 0.000 2.712 151 Y HA 0.129 4.679 4.550 0.000 0.000 0.333 151 Y C 0.721 176.613 175.900 -0.013 0.000 1.225 151 Y CA 0.198 58.290 58.100 -0.013 0.000 1.499 151 Y CB 0.166 38.612 38.460 -0.023 0.000 1.288 151 Y HN 0.576 nan 8.280 nan 0.000 0.575 152 K N 1.514 122.010 120.400 0.161 0.000 2.230 152 K HA 0.389 4.709 4.320 0.000 0.000 0.253 152 K C 0.703 177.349 176.600 0.076 0.000 1.008 152 K CA 0.501 56.840 56.287 0.088 0.000 0.910 152 K CB 0.244 32.784 32.500 0.067 0.000 0.994 152 K HN 0.869 nan 8.250 nan 0.000 0.495 153 G N 2.313 111.143 108.800 0.050 0.000 2.372 153 G HA2 -0.304 3.656 3.960 0.000 0.000 0.297 153 G HA3 -0.304 3.656 3.960 0.000 0.000 0.297 153 G C -0.537 174.354 174.900 -0.014 0.000 1.005 153 G CA 0.884 46.001 45.100 0.027 0.000 1.173 153 G HN 0.592 nan 8.290 nan 0.000 0.511 154 K N -0.037 120.358 120.400 -0.008 0.000 2.110 154 K HA 0.563 4.883 4.320 0.000 0.000 0.263 154 K C 0.575 177.057 176.600 -0.197 0.000 0.975 154 K CA -0.796 55.462 56.287 -0.048 0.000 0.895 154 K CB 0.645 33.163 32.500 0.030 0.000 1.060 154 K HN 0.147 nan 8.250 nan 0.000 0.448 155 K N 4.041 124.210 120.400 -0.384 0.000 2.310 155 K HA 0.216 4.536 4.320 0.000 0.000 0.290 155 K C -0.390 175.935 176.600 -0.459 0.000 1.077 155 K CA 0.275 55.998 56.287 -0.939 0.000 0.922 155 K CB 0.485 32.278 32.500 -1.177 0.000 1.057 155 K HN 0.517 nan 8.250 nan 0.000 0.479 156 M N 1.110 120.665 119.600 -0.074 0.000 2.744 156 M HA 0.423 4.903 4.480 0.000 0.000 0.283 156 M C -0.581 175.886 176.300 0.277 0.000 1.275 156 M CA -1.096 54.249 55.300 0.075 0.000 0.796 156 M CB 1.862 34.517 32.600 0.091 0.000 1.739 156 M HN 0.531 nan 8.290 nan 0.000 0.454 157 A N 0.446 123.363 122.820 0.161 0.000 2.445 157 A HA 0.732 5.052 4.320 0.000 0.000 0.242 157 A C 0.242 178.090 177.584 0.440 0.000 1.075 157 A CA 0.600 52.760 52.037 0.205 0.000 0.777 157 A CB -0.185 18.854 19.000 0.065 0.000 1.013 157 A HN 0.972 nan 8.150 nan 0.000 0.493 158 G N -0.365 108.767 108.800 0.554 0.000 2.313 158 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 158 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 158 G C -0.836 174.236 174.900 0.287 0.000 1.356 158 G CA -0.611 44.703 45.100 0.356 0.000 0.833 158 G HN 1.113 nan 8.290 nan 0.000 0.552 159 H N -0.521 118.519 119.070 -0.050 0.000 3.001 159 H HA 0.268 4.824 4.556 0.000 0.000 0.334 159 H C -1.351 174.034 175.328 0.095 0.000 1.034 159 H CA 1.076 57.131 56.048 0.012 0.000 1.420 159 H CB 0.552 30.262 29.762 -0.087 0.000 1.405 159 H HN 0.577 nan 8.280 nan 0.000 0.593 160 Y N 4.424 124.429 120.300 -0.492 0.000 2.401 160 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 160 Y C -0.277 175.363 175.900 -0.432 0.000 1.071 160 Y CA 0.583 58.447 58.100 -0.393 0.000 1.049 160 Y CB 0.978 39.257 38.460 -0.302 0.000 1.239 160 Y HN 1.051 nan 8.280 nan 0.000 0.437 161 G N 2.703 111.025 108.800 -0.797 0.000 2.342 161 G HA2 0.396 4.356 3.960 0.000 0.000 0.220 161 G HA3 0.396 4.356 3.960 0.000 0.000 0.220 161 G C -0.091 174.605 174.900 -0.341 0.000 1.243 161 G CA -0.285 44.439 45.100 -0.626 0.000 1.083 161 G HN 1.936 nan 8.290 nan 0.000 0.500 162 A N -0.122 122.573 122.820 -0.208 0.000 1.999 162 A HA 0.304 4.624 4.320 0.000 0.000 0.261 162 A C 0.633 178.181 177.584 -0.060 0.000 1.316 162 A CA 3.525 55.513 52.037 -0.081 0.000 0.752 162 A CB -1.649 17.367 19.000 0.026 0.000 1.166 162 A HN 2.380 nan 8.150 nan 0.000 0.311 163 E N -1.013 119.127 120.200 -0.100 0.000 2.415 163 E HA 0.593 4.943 4.350 0.000 0.000 0.271 163 E C -0.242 176.310 176.600 -0.079 0.000 1.094 163 E CA -1.188 55.165 56.400 -0.078 0.000 0.881 163 E CB 0.519 30.167 29.700 -0.087 0.000 1.581 163 E HN 0.424 nan 8.360 nan 0.000 0.460 164 R N 1.339 121.803 120.500 -0.061 0.000 2.291 164 R HA 0.353 4.693 4.340 0.000 0.000 0.333 164 R C -1.172 175.094 176.300 -0.057 0.000 1.082 164 R CA -0.145 55.924 56.100 -0.052 0.000 0.948 164 R CB 0.296 30.574 30.300 -0.037 0.000 1.009 164 R HN 0.347 nan 8.270 nan 0.000 0.460 165 V N 3.249 123.127 119.914 -0.060 0.000 2.769 165 V HA 0.381 4.501 4.120 0.000 0.000 0.312 165 V C -0.128 175.938 176.094 -0.046 0.000 1.061 165 V CA -0.688 61.578 62.300 -0.058 0.000 0.931 165 V CB 2.420 34.200 31.823 -0.072 0.000 1.010 165 V HN 0.755 nan 8.190 nan 0.000 0.433 166 T N 2.215 116.746 114.554 -0.039 0.000 3.504 166 T HA 0.171 4.521 4.350 0.000 0.000 0.286 166 T C -0.350 174.329 174.700 -0.035 0.000 1.530 166 T CA -0.160 61.919 62.100 -0.036 0.000 1.652 166 T CB 0.844 69.694 68.868 -0.029 0.000 0.895 166 T HN 0.499 nan 8.240 nan 0.000 0.674 167 V N 4.336 124.226 119.914 -0.040 0.000 2.584 167 V HA 0.175 4.296 4.120 0.000 0.000 0.303 167 V C 0.150 176.219 176.094 -0.042 0.000 1.035 167 V CA 0.690 62.968 62.300 -0.038 0.000 1.172 167 V CB -0.083 31.715 31.823 -0.041 0.000 0.896 167 V HN 0.652 nan 8.190 nan 0.000 0.486 168 M N 5.277 124.855 119.600 -0.037 0.000 2.706 168 M HA 0.405 4.885 4.480 0.000 0.000 0.304 168 M C 1.035 177.307 176.300 -0.046 0.000 1.217 168 M CA -0.502 54.773 55.300 -0.041 0.000 0.922 168 M CB 0.964 33.546 32.600 -0.031 0.000 1.637 168 M HN 0.732 nan 8.290 nan 0.000 0.492 169 N N 0.030 118.698 118.700 -0.053 0.000 2.681 169 N HA -0.171 4.569 4.740 0.000 0.000 0.250 169 N C -1.197 174.274 175.510 -0.065 0.000 1.133 169 N CA 0.196 53.212 53.050 -0.056 0.000 0.732 169 N CB -0.963 37.500 38.487 -0.039 0.000 1.107 169 N HN 0.398 nan 8.380 nan 0.000 0.559 170 L N 0.848 122.024 121.223 -0.077 0.000 2.499 170 L HA 0.096 4.436 4.340 0.000 0.000 0.281 170 L C 1.127 177.942 176.870 -0.092 0.000 1.234 170 L CA 0.927 55.720 54.840 -0.078 0.000 0.839 170 L CB 0.306 42.314 42.059 -0.084 0.000 1.104 170 L HN 0.166 nan 8.230 nan 0.000 0.500 171 E N 0.900 121.055 120.200 -0.076 0.000 2.216 171 E HA 0.331 4.681 4.350 0.000 0.000 0.279 171 E C -1.336 175.216 176.600 -0.080 0.000 0.997 171 E CA -0.776 55.579 56.400 -0.074 0.000 0.817 171 E CB 1.377 31.048 29.700 -0.048 0.000 1.096 171 E HN 0.336 nan 8.360 nan 0.000 0.393 172 V N 5.863 125.723 119.914 -0.090 0.000 2.405 172 V HA -0.001 4.119 4.120 0.000 0.000 0.264 172 V C 1.211 177.283 176.094 -0.037 0.000 1.048 172 V CA -0.137 62.116 62.300 -0.077 0.000 0.966 172 V CB 0.939 32.709 31.823 -0.089 0.000 1.015 172 V HN 0.661 nan 8.190 nan 0.000 0.477 173 V N 2.670 122.567 119.914 -0.029 0.000 2.446 173 V HA 0.091 4.211 4.120 0.000 0.000 0.244 173 V C 0.583 176.677 176.094 -0.000 0.000 1.039 173 V CA 1.343 63.634 62.300 -0.015 0.000 1.045 173 V CB -0.227 31.584 31.823 -0.020 0.000 0.681 173 V HN 0.984 nan 8.190 nan 0.000 0.459 174 D N -1.629 118.773 120.400 0.004 0.000 2.745 174 D HA 0.271 4.911 4.640 0.000 0.000 0.221 174 D C -1.632 174.685 176.300 0.028 0.000 1.237 174 D CA -0.195 53.816 54.000 0.018 0.000 0.781 174 D CB 2.307 43.117 40.800 0.017 0.000 1.575 174 D HN -0.049 nan 8.370 nan 0.000 0.482 175 V N 4.395 124.335 119.914 0.043 0.000 2.487 175 V HA 0.615 4.735 4.120 0.000 0.000 0.298 175 V C -0.679 175.443 176.094 0.047 0.000 1.028 175 V CA -0.566 61.768 62.300 0.058 0.000 0.860 175 V CB 1.264 33.141 31.823 0.089 0.000 0.991 175 V HN 0.552 nan 8.190 nan 0.000 0.427 176 I N 9.836 130.432 120.570 0.043 0.000 2.442 176 I HA 0.376 4.546 4.170 0.000 0.000 0.279 176 I C -1.250 174.888 176.117 0.035 0.000 1.081 176 I CA -1.759 59.562 61.300 0.035 0.000 1.197 176 I CB 1.622 39.639 38.000 0.029 0.000 1.394 176 I HN 0.516 nan 8.210 nan 0.000 0.488 177 P HA -0.259 nan 4.420 nan 0.000 0.216 177 P C 1.416 178.728 177.300 0.020 0.000 1.153 177 P CA 1.502 64.618 63.100 0.027 0.000 0.858 177 P CB 0.442 32.154 31.700 0.021 0.000 0.789 178 E N 0.733 120.944 120.200 0.018 0.000 2.196 178 E HA -0.271 4.079 4.350 0.000 0.000 0.222 178 E C 1.784 178.393 176.600 0.014 0.000 1.072 178 E CA 2.438 58.847 56.400 0.014 0.000 0.902 178 E CB -0.667 29.042 29.700 0.016 0.000 0.780 178 E HN 0.189 nan 8.360 nan 0.000 0.467 179 E N -1.287 118.924 120.200 0.019 0.000 2.562 179 E HA 0.177 4.527 4.350 0.000 0.000 0.214 179 E C -0.593 176.024 176.600 0.028 0.000 0.979 179 E CA 0.309 56.721 56.400 0.021 0.000 1.002 179 E CB 0.639 30.352 29.700 0.023 0.000 1.048 179 E HN 0.336 nan 8.360 nan 0.000 0.488 180 N N 0.581 119.301 118.700 0.032 0.000 2.924 180 N HA -0.127 4.613 4.740 0.000 0.000 0.246 180 N C -1.397 174.151 175.510 0.064 0.000 1.120 180 N CA 0.343 53.420 53.050 0.045 0.000 0.691 180 N CB -0.951 37.558 38.487 0.037 0.000 1.036 180 N HN 0.110 nan 8.380 nan 0.000 0.557 181 L N 0.898 122.154 121.223 0.056 0.000 2.317 181 L HA 0.582 4.922 4.340 0.000 0.000 0.281 181 L C 0.227 177.135 176.870 0.062 0.000 1.024 181 L CA -0.628 54.246 54.840 0.057 0.000 0.810 181 L CB 1.567 43.651 42.059 0.040 0.000 1.240 181 L HN 0.127 nan 8.230 nan 0.000 0.427 182 L N 4.294 125.555 121.223 0.063 0.000 2.342 182 L HA 0.518 4.858 4.340 0.000 0.000 0.276 182 L C -0.960 175.924 176.870 0.024 0.000 0.997 182 L CA -0.319 54.558 54.840 0.062 0.000 0.838 182 L CB 1.444 43.561 42.059 0.096 0.000 1.224 182 L HN 0.313 nan 8.230 nan 0.000 0.416 183 L N 6.194 127.423 121.223 0.010 0.000 2.275 183 L HA 0.655 4.995 4.340 0.000 0.000 0.288 183 L C -0.189 176.661 176.870 -0.033 0.000 1.046 183 L CA -0.235 54.598 54.840 -0.011 0.000 0.805 183 L CB 1.589 43.643 42.059 -0.009 0.000 1.193 183 L HN 0.450 nan 8.230 nan 0.000 0.426 184 V N 0.192 120.081 119.914 -0.043 0.000 2.960 184 V HA 0.541 4.661 4.120 0.000 0.000 0.315 184 V C 0.621 176.683 176.094 -0.053 0.000 1.087 184 V CA -1.234 61.031 62.300 -0.059 0.000 0.982 184 V CB 1.670 33.449 31.823 -0.073 0.000 1.039 184 V HN 0.460 nan 8.190 nan 0.000 0.437 185 K N 2.346 122.714 120.400 -0.055 0.000 3.443 185 K HA 0.154 4.474 4.320 0.000 0.000 0.290 185 K C 1.031 177.603 176.600 -0.047 0.000 0.785 185 K CA 1.114 57.372 56.287 -0.049 0.000 1.004 185 K CB -1.188 31.285 32.500 -0.046 0.000 1.084 185 K HN 1.340 nan 8.250 nan 0.000 0.366 186 G N 0.814 109.586 108.800 -0.048 0.000 3.070 186 G HA2 -0.136 3.824 3.960 0.000 0.000 0.474 186 G HA3 -0.136 3.824 3.960 0.000 0.000 0.474 186 G C -0.307 174.567 174.900 -0.042 0.000 1.537 186 G CA 0.139 45.212 45.100 -0.045 0.000 1.041 186 G HN 1.011 nan 8.290 nan 0.000 0.562 187 A N -2.320 120.477 122.820 -0.039 0.000 1.726 187 A HA 0.336 4.656 4.320 0.000 0.000 0.224 187 A C 0.553 178.112 177.584 -0.041 0.000 1.317 187 A CA 1.302 53.316 52.037 -0.037 0.000 0.685 187 A CB -1.475 17.505 19.000 -0.033 0.000 1.175 187 A HN 2.584 nan 8.150 nan 0.000 0.230 188 V N 5.134 125.022 119.914 -0.043 0.000 2.709 188 V HA 0.845 4.965 4.120 0.000 0.000 0.308 188 V C -1.869 174.196 176.094 -0.049 0.000 1.062 188 V CA -1.330 60.942 62.300 -0.047 0.000 0.901 188 V CB 2.048 33.842 31.823 -0.048 0.000 1.003 188 V HN 0.926 nan 8.190 nan 0.000 0.425 189 P HA 0.215 nan 4.420 nan 0.000 0.273 189 P C 0.392 177.656 177.300 -0.060 0.000 1.248 189 P CA 1.510 64.575 63.100 -0.059 0.000 0.817 189 P CB 0.024 31.687 31.700 -0.062 0.000 0.995 190 G N -0.844 107.916 108.800 -0.067 0.000 2.856 190 G HA2 -0.108 3.852 3.960 0.000 0.000 0.674 190 G HA3 -0.108 3.852 3.960 0.000 0.000 0.674 190 G C -2.792 172.075 174.900 -0.056 0.000 1.519 190 G CA -0.372 44.690 45.100 -0.064 0.000 0.940 190 G HN 0.693 nan 8.290 nan 0.000 0.564 191 P HA 0.217 nan 4.420 nan 0.000 0.279 191 P C 0.056 177.332 177.300 -0.040 0.000 1.276 191 P CA -0.763 62.312 63.100 -0.042 0.000 0.801 191 P CB 0.852 32.529 31.700 -0.038 0.000 1.127 192 N N -1.079 117.602 118.700 -0.033 0.000 2.453 192 N HA 0.154 4.894 4.740 0.000 0.000 0.253 192 N C 1.077 176.568 175.510 -0.031 0.000 1.252 192 N CA 0.815 53.847 53.050 -0.030 0.000 0.917 192 N CB -0.163 38.311 38.487 -0.022 0.000 1.117 192 N HN 0.748 nan 8.380 nan 0.000 0.442 193 G N 0.815 109.596 108.800 -0.032 0.000 2.233 193 G HA2 -0.227 3.733 3.960 0.000 0.000 0.270 193 G HA3 -0.227 3.733 3.960 0.000 0.000 0.270 193 G C 0.388 175.256 174.900 -0.054 0.000 1.011 193 G CA 0.321 45.400 45.100 -0.035 0.000 0.762 193 G HN 0.791 nan 8.290 nan 0.000 0.511 194 G N -1.160 107.602 108.800 -0.063 0.000 2.477 194 G HA2 0.653 4.613 3.960 0.000 0.000 0.304 194 G HA3 0.653 4.613 3.960 0.000 0.000 0.304 194 G C -0.028 174.804 174.900 -0.113 0.000 1.175 194 G CA -0.456 44.598 45.100 -0.076 0.000 0.907 194 G HN 1.034 nan 8.290 nan 0.000 0.509 195 L N 2.159 123.309 121.223 -0.121 0.000 2.369 195 L HA 0.520 4.860 4.340 0.000 0.000 0.279 195 L C 0.377 177.167 176.870 -0.134 0.000 1.108 195 L CA -0.374 54.364 54.840 -0.169 0.000 0.852 195 L CB 0.549 42.523 42.059 -0.142 0.000 1.169 195 L HN 0.452 nan 8.230 nan 0.000 0.452 196 V N 4.265 124.088 119.914 -0.151 0.000 3.113 196 V HA 0.738 4.858 4.120 0.000 0.000 0.316 196 V C -0.463 175.586 176.094 -0.075 0.000 1.125 196 V CA -0.750 61.493 62.300 -0.095 0.000 1.026 196 V CB 1.950 33.727 31.823 -0.076 0.000 1.080 196 V HN 0.892 nan 8.190 nan 0.000 0.444 197 I N 0.887 121.436 120.570 -0.034 0.000 2.548 197 I HA 0.750 4.920 4.170 0.000 0.000 0.287 197 I C -1.465 174.662 176.117 0.016 0.000 1.103 197 I CA -0.700 60.603 61.300 0.005 0.000 1.049 197 I CB 2.040 40.047 38.000 0.011 0.000 1.232 197 I HN 0.496 nan 8.210 nan 0.000 0.429 198 V N 7.146 127.095 119.914 0.057 0.000 2.439 198 V HA 0.623 4.743 4.120 0.000 0.000 0.282 198 V C 0.287 176.449 176.094 0.113 0.000 1.039 198 V CA -0.299 62.032 62.300 0.052 0.000 0.913 198 V CB 1.490 33.357 31.823 0.073 0.000 0.983 198 V HN 0.816 nan 8.190 nan 0.000 0.460 199 R N 2.063 122.581 120.500 0.031 0.000 2.855 199 R HA 0.456 4.796 4.340 0.000 0.000 0.266 199 R C -0.781 175.524 176.300 0.008 0.000 1.034 199 R CA -1.018 55.123 56.100 0.068 0.000 0.944 199 R CB 1.715 32.019 30.300 0.006 0.000 1.219 199 R HN 0.791 nan 8.270 nan 0.000 0.474 200 E N 1.035 121.275 120.200 0.067 0.000 2.418 200 E HA -0.004 4.346 4.350 0.000 0.000 0.261 200 E C -0.370 176.217 176.600 -0.021 0.000 1.070 200 E CA 0.156 56.577 56.400 0.036 0.000 0.931 200 E CB 0.783 30.522 29.700 0.065 0.000 0.954 200 E HN 0.459 nan 8.360 nan 0.000 0.439 201 T N 0.805 115.336 114.554 -0.038 0.000 2.914 201 T HA 0.371 4.721 4.350 0.000 0.000 0.313 201 T C -0.477 174.215 174.700 -0.015 0.000 1.137 201 T CA -0.463 61.615 62.100 -0.037 0.000 0.946 201 T CB 0.285 69.123 68.868 -0.050 0.000 1.558 201 T HN 0.405 nan 8.240 nan 0.000 0.565 202 K N 0.644 121.036 120.400 -0.014 0.000 3.098 202 K HA 0.290 4.610 4.320 0.000 0.000 0.170 202 K C 0.157 176.754 176.600 -0.005 0.000 1.106 202 K CA -0.452 55.832 56.287 -0.004 0.000 0.864 202 K CB 1.068 33.567 32.500 -0.002 0.000 1.047 202 K HN 0.407 nan 8.250 nan 0.000 0.609 203 K N 0.108 120.505 120.400 -0.005 0.000 2.067 203 K HA 0.191 4.511 4.320 0.000 0.000 0.203 203 K C 1.167 177.768 176.600 0.001 0.000 1.048 203 K CA 1.528 57.812 56.287 -0.004 0.000 0.954 203 K CB 0.192 32.688 32.500 -0.007 0.000 0.737 203 K HN 0.168 nan 8.250 nan 0.000 0.444 204 A N -0.751 122.071 122.820 0.004 0.000 1.773 204 A HA 0.749 5.069 4.320 0.000 0.000 0.210 204 A C 0.300 177.891 177.584 0.011 0.000 1.775 204 A CA 0.390 52.432 52.037 0.007 0.000 1.157 204 A CB 0.338 19.343 19.000 0.008 0.000 1.119 204 A HN 0.575 nan 8.150 nan 0.000 0.501 205 A N 0.000 122.828 122.820 0.014 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