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 1fod_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EETTLLEDRI LTTRNGHTTS TTQSSVGVTY GYATAEDFVS GPNTSGLETR DATA SEQUENCE VVQAERFFKT HLFDWVTSDS FGRCHLLELP TDHKGVYGSL TDSYAYMRNG DATA SEQUENCE WDVEVTAVGN QFNGGCLLVA MVPELCSIQK RELYQLTLFP HQFINPRTNM DATA SEQUENCE TAHITVPFVG VNRYDQYKVH KPWTLVVMVV APLTVNTEGA PQIKVYANIA DATA SEQUENCE PTNVHVAGEF PSKE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.600 176.600 -0.001 0.000 1.382 5 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 5 E CB 0.000 nan 29.700 nan 0.000 0.812 6 E N 0.646 120.845 120.200 -0.001 0.000 2.404 6 E HA 0.537 4.887 4.350 0.000 0.000 0.298 6 E C -1.084 175.515 176.600 -0.002 0.000 0.908 6 E CA 0.870 57.270 56.400 -0.001 0.000 0.808 6 E CB 1.151 30.851 29.700 0.001 0.000 1.380 6 E HN 1.582 nan 8.360 nan 0.000 0.392 7 T N -0.056 114.497 114.554 -0.002 0.000 0.541 7 T HA -0.047 4.303 4.350 0.000 0.000 0.774 7 T C 0.646 175.345 174.700 -0.001 0.000 0.992 7 T CA 0.232 62.331 62.100 -0.001 0.000 4.077 7 T CB -1.897 66.972 68.868 0.001 0.000 2.303 7 T HN 1.509 nan 8.240 nan 0.000 0.398 8 T N 2.171 116.726 114.554 0.001 0.000 2.076 8 T HA 0.217 4.568 4.350 0.000 0.000 0.264 8 T C 1.724 176.428 174.700 0.005 0.000 1.051 8 T CA 1.703 63.805 62.100 0.004 0.000 2.020 8 T CB -1.013 nan 68.868 nan 0.000 1.024 8 T HN 2.577 nan 8.240 nan 0.000 0.392 9 L N -0.283 120.943 121.223 0.006 0.000 5.465 9 L HA -0.303 4.037 4.340 0.000 0.000 0.446 9 L C 0.567 177.433 176.870 -0.007 0.000 0.961 9 L CA 2.445 57.289 54.840 0.007 0.000 1.155 9 L CB -1.776 40.302 42.059 0.031 0.000 1.456 9 L HN 0.763 nan 8.230 nan 0.000 0.681 10 L N -2.071 119.148 121.223 -0.006 0.000 2.539 10 L HA 0.890 5.230 4.340 0.000 0.000 0.251 10 L C -0.078 176.786 176.870 -0.010 0.000 1.382 10 L CA -0.703 54.132 54.840 -0.009 0.000 1.448 10 L CB 0.991 43.050 42.059 0.000 0.000 1.824 10 L HN 0.119 nan 8.230 nan 0.000 0.544 11 E N -0.856 119.340 120.200 -0.007 0.000 2.407 11 E HA 0.201 4.551 4.350 0.000 0.000 0.279 11 E C -2.005 174.594 176.600 -0.001 0.000 1.012 11 E CA -0.505 55.892 56.400 -0.005 0.000 0.800 11 E CB 1.907 31.603 29.700 -0.008 0.000 1.276 11 E HN 0.454 nan 8.360 nan 0.000 0.452 12 D N 2.332 122.732 120.400 -0.000 0.000 2.514 12 D HA 0.258 4.898 4.640 0.000 0.000 0.267 12 D C -1.138 175.164 176.300 0.003 0.000 1.165 12 D CA -0.238 53.764 54.000 0.002 0.000 0.958 12 D CB 0.114 40.915 40.800 0.002 0.000 0.992 12 D HN 0.311 nan 8.370 nan 0.000 0.506 13 R N 3.177 123.680 120.500 0.004 0.000 2.513 13 R HA 0.425 4.765 4.340 0.000 0.000 0.283 13 R C -0.549 175.756 176.300 0.008 0.000 1.535 13 R CA -0.499 55.605 56.100 0.006 0.000 1.315 13 R CB 1.095 31.398 30.300 0.006 0.000 1.163 13 R HN 0.264 nan 8.270 nan 0.000 0.573 14 I N 3.457 124.033 120.570 0.009 0.000 2.411 14 I HA 0.346 4.516 4.170 0.000 0.000 0.284 14 I C -0.627 175.499 176.117 0.016 0.000 1.012 14 I CA -0.553 60.753 61.300 0.011 0.000 1.119 14 I CB 1.610 39.616 38.000 0.010 0.000 1.261 14 I HN 0.313 nan 8.210 nan 0.000 0.448 15 L N 5.804 127.040 121.223 0.023 0.000 2.362 15 L HA 0.599 4.939 4.340 0.000 0.000 0.275 15 L C -0.813 176.085 176.870 0.046 0.000 0.998 15 L CA -0.227 54.632 54.840 0.032 0.000 0.820 15 L CB 2.302 44.382 42.059 0.035 0.000 1.270 15 L HN 0.496 nan 8.230 nan 0.000 0.415 16 T N 1.771 116.357 114.554 0.055 0.000 2.791 16 T HA 0.389 4.739 4.350 0.000 0.000 0.288 16 T C -0.215 174.551 174.700 0.110 0.000 0.999 16 T CA -0.317 61.826 62.100 0.072 0.000 0.952 16 T CB 1.464 70.366 68.868 0.056 0.000 0.938 16 T HN 0.479 nan 8.240 nan 0.000 0.444 17 T N 3.737 118.396 114.554 0.175 0.000 2.824 17 T HA 0.543 4.893 4.350 0.000 0.000 0.280 17 T C -0.042 174.825 174.700 0.279 0.000 0.995 17 T CA -0.724 61.527 62.100 0.251 0.000 1.009 17 T CB 1.307 70.442 68.868 0.446 0.000 0.955 17 T HN 0.363 nan 8.240 nan 0.000 0.452 18 R N 2.252 122.858 120.500 0.177 0.000 2.534 18 R HA 0.490 4.830 4.340 0.000 0.000 0.301 18 R C -1.197 175.107 176.300 0.006 0.000 0.961 18 R CA -0.649 55.530 56.100 0.130 0.000 0.871 18 R CB 0.757 31.108 30.300 0.085 0.000 1.170 18 R HN 0.676 nan 8.270 nan 0.000 0.446 19 N N 2.218 120.872 118.700 -0.076 0.000 2.558 19 N HA 0.336 5.076 4.740 0.000 0.000 0.285 19 N C -0.464 174.968 175.510 -0.131 0.000 1.112 19 N CA 0.201 53.114 53.050 -0.229 0.000 0.857 19 N CB 2.059 40.195 38.487 -0.586 0.000 1.376 19 N HN 0.894 nan 8.380 nan 0.000 0.526 20 G N 1.068 109.798 108.800 -0.117 0.000 2.527 20 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 20 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 20 G C -0.195 174.659 174.900 -0.076 0.000 1.175 20 G CA -0.207 44.790 45.100 -0.172 0.000 0.962 20 G HN 0.689 nan 8.290 nan 0.000 0.560 21 H N 1.926 121.021 119.070 0.042 0.000 2.645 21 H HA 0.386 4.942 4.556 0.000 0.000 0.300 21 H C 1.253 176.630 175.328 0.081 0.000 1.065 21 H CA 1.184 57.264 56.048 0.053 0.000 1.173 21 H CB -0.926 28.865 29.762 0.048 0.000 1.383 21 H HN 0.788 nan 8.280 nan 0.000 0.566 22 T N -1.413 113.254 114.554 0.188 0.000 2.861 22 T HA 0.527 4.877 4.350 0.000 0.000 0.287 22 T C 0.327 175.198 174.700 0.286 0.000 1.003 22 T CA -0.943 61.299 62.100 0.237 0.000 0.977 22 T CB 2.709 71.765 68.868 0.314 0.000 0.996 22 T HN 0.200 nan 8.240 nan 0.000 0.448 23 T N -0.706 113.980 114.554 0.220 0.000 2.930 23 T HA 0.791 5.141 4.350 0.000 0.000 0.290 23 T C -0.483 174.270 174.700 0.088 0.000 1.052 23 T CA -0.899 61.324 62.100 0.206 0.000 1.017 23 T CB 1.863 70.805 68.868 0.122 0.000 1.137 23 T HN 0.813 nan 8.240 nan 0.000 0.511 24 S N 0.071 115.797 115.700 0.044 0.000 2.575 24 S HA 0.661 5.131 4.470 0.000 0.000 0.278 24 S C -1.180 173.405 174.600 -0.026 0.000 1.139 24 S CA -0.563 57.560 58.200 -0.127 0.000 0.954 24 S CB 1.466 64.411 63.200 -0.426 0.000 1.054 24 S HN 0.927 nan 8.310 nan 0.000 0.483 25 T N 3.752 118.284 114.554 -0.037 0.000 2.824 25 T HA 0.670 5.020 4.350 0.000 0.000 0.282 25 T C -0.824 173.865 174.700 -0.018 0.000 0.993 25 T CA -0.596 61.500 62.100 -0.007 0.000 0.967 25 T CB 1.622 70.489 68.868 -0.001 0.000 0.960 25 T HN 0.666 nan 8.240 nan 0.000 0.441 26 T N 2.041 116.594 114.554 -0.001 0.000 2.887 26 T HA 0.411 4.761 4.350 0.000 0.000 0.288 26 T C 0.632 175.335 174.700 0.004 0.000 1.021 26 T CA -0.954 61.144 62.100 -0.003 0.000 1.000 26 T CB 2.364 71.235 68.868 0.005 0.000 1.034 26 T HN 0.486 nan 8.240 nan 0.000 0.467 27 Q N 0.658 120.458 119.800 0.000 0.000 2.282 27 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 27 Q C 0.515 176.517 176.000 0.003 0.000 0.878 27 Q CA -0.055 55.749 55.803 0.002 0.000 0.944 27 Q CB 0.587 29.324 28.738 -0.001 0.000 1.100 27 Q HN 0.763 nan 8.270 nan 0.000 0.509 28 S N -1.135 114.567 115.700 0.004 0.000 2.143 28 S HA 0.275 4.745 4.470 0.000 0.000 0.188 28 S C 0.513 175.121 174.600 0.014 0.000 1.431 28 S CA -0.530 57.673 58.200 0.006 0.000 1.253 28 S CB 1.258 64.460 63.200 0.004 0.000 1.137 28 S HN 0.026 nan 8.310 nan 0.000 0.457 29 S N 1.311 117.020 115.700 0.015 0.000 2.362 29 S HA -0.012 4.458 4.470 0.000 0.000 0.221 29 S C 1.507 176.120 174.600 0.021 0.000 1.032 29 S CA 1.249 59.462 58.200 0.021 0.000 0.973 29 S CB -0.484 62.727 63.200 0.019 0.000 0.849 29 S HN 1.143 nan 8.310 nan 0.000 0.465 30 V N -0.064 119.860 119.914 0.016 0.000 1.641 30 V HA -0.231 3.889 4.120 0.000 0.000 0.051 30 V C 0.889 176.988 176.094 0.008 0.000 0.896 30 V CA 1.541 63.853 62.300 0.019 0.000 1.748 30 V CB -2.099 29.745 31.823 0.035 0.000 1.701 30 V HN 1.241 nan 8.190 nan 0.000 0.822 31 G N -1.900 106.897 108.800 -0.006 0.000 2.631 31 G HA2 0.239 4.199 3.960 0.000 0.000 0.504 31 G HA3 0.239 4.199 3.960 0.000 0.000 0.504 31 G C -0.695 174.151 174.900 -0.090 0.000 1.306 31 G CA -0.217 44.863 45.100 -0.034 0.000 0.897 31 G HN 1.771 nan 8.290 nan 0.000 0.520 32 V N -1.039 118.780 119.914 -0.157 0.000 2.628 32 V HA 0.885 5.005 4.120 0.000 0.000 0.306 32 V C 0.350 176.261 176.094 -0.304 0.000 1.045 32 V CA 0.314 62.428 62.300 -0.310 0.000 0.905 32 V CB 1.981 33.385 31.823 -0.699 0.000 0.997 32 V HN 1.419 nan 8.190 nan 0.000 0.436 33 T N 6.524 120.894 114.554 -0.307 0.000 2.728 33 T HA 0.463 4.813 4.350 0.000 0.000 0.296 33 T C -0.869 173.575 174.700 -0.426 0.000 0.940 33 T CA 0.393 62.331 62.100 -0.269 0.000 1.013 33 T CB -0.016 68.718 68.868 -0.223 0.000 0.912 33 T HN 0.605 nan 8.240 nan 0.000 0.484 34 Y N 1.859 122.111 120.300 -0.080 0.000 2.404 34 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 34 Y C 1.131 176.985 175.900 -0.076 0.000 0.995 34 Y CA -0.615 57.448 58.100 -0.062 0.000 1.201 34 Y CB 0.859 39.296 38.460 -0.037 0.000 1.151 34 Y HN 0.735 nan 8.280 nan 0.000 0.517 35 G N 2.588 111.384 108.800 -0.008 0.000 2.319 35 G HA2 0.350 4.310 3.960 0.000 0.000 0.308 35 G HA3 0.350 4.310 3.960 0.000 0.000 0.308 35 G C -0.789 174.152 174.900 0.068 0.000 1.117 35 G CA -0.218 44.797 45.100 -0.142 0.000 0.903 35 G HN 0.790 nan 8.290 nan 0.000 0.436 36 Y N -0.938 119.472 120.300 0.183 0.000 4.155 36 Y HA -0.279 4.271 4.550 0.000 0.000 0.345 36 Y C 1.129 177.107 175.900 0.131 0.000 1.140 36 Y CA 1.311 59.511 58.100 0.167 0.000 2.047 36 Y CB -1.753 36.843 38.460 0.226 0.000 0.946 36 Y HN 1.548 nan 8.280 nan 0.000 0.456 37 A N -1.853 121.133 122.820 0.276 0.000 2.567 37 A HA 0.688 5.008 4.320 0.000 0.000 0.291 37 A C 0.533 178.201 177.584 0.139 0.000 1.048 37 A CA 0.116 52.255 52.037 0.170 0.000 0.661 37 A CB 0.359 19.452 19.000 0.155 0.000 1.288 37 A HN -0.032 nan 8.150 nan 0.000 0.424 38 T N 0.148 114.725 114.554 0.039 0.000 3.014 38 T HA 0.557 4.907 4.350 0.000 0.000 0.250 38 T C 0.521 175.193 174.700 -0.047 0.000 1.060 38 T CA 1.354 63.407 62.100 -0.077 0.000 1.040 38 T CB -0.051 68.733 68.868 -0.141 0.000 0.971 38 T HN 1.643 nan 8.240 nan 0.000 0.497 39 A N 0.519 123.335 122.820 -0.006 0.000 2.594 39 A HA 0.676 4.996 4.320 0.000 0.000 0.291 39 A C -1.092 176.492 177.584 0.000 0.000 1.105 39 A CA -0.880 51.144 52.037 -0.021 0.000 0.694 39 A CB 1.205 20.165 19.000 -0.066 0.000 1.291 39 A HN 0.133 nan 8.150 nan 0.000 0.410 40 E N 1.092 121.283 120.200 -0.016 0.000 2.345 40 E HA 0.238 4.588 4.350 0.000 0.000 0.259 40 E C -0.518 176.019 176.600 -0.105 0.000 1.117 40 E CA -0.409 55.989 56.400 -0.004 0.000 0.913 40 E CB 0.864 30.560 29.700 -0.006 0.000 1.057 40 E HN 0.783 nan 8.360 nan 0.000 0.432 41 D N 0.271 120.616 120.400 -0.093 0.000 2.376 41 D HA 0.023 4.663 4.640 0.000 0.000 0.268 41 D C -0.098 176.032 176.300 -0.283 0.000 1.252 41 D CA -0.321 53.537 54.000 -0.237 0.000 1.041 41 D CB 0.062 40.859 40.800 -0.005 0.000 1.109 41 D HN 0.146 nan 8.370 nan 0.000 0.552 42 F N -0.830 119.120 119.950 -0.001 0.000 2.495 42 F HA 0.141 4.668 4.527 0.000 0.000 0.365 42 F C 1.520 177.287 175.800 -0.056 0.000 1.090 42 F CA -0.614 57.370 58.000 -0.028 0.000 1.235 42 F CB 0.713 39.705 39.000 -0.013 0.000 1.119 42 F HN 0.006 nan 8.300 nan 0.000 0.562 43 V N 1.510 121.440 119.914 0.026 0.000 3.506 43 V HA 0.005 4.125 4.120 0.000 0.000 0.263 43 V C 0.742 176.848 176.094 0.019 0.000 1.203 43 V CA 0.973 63.178 62.300 -0.158 0.000 1.133 43 V CB 0.320 31.877 31.823 -0.443 0.000 0.802 43 V HN 0.739 nan 8.190 nan 0.000 0.459 44 S N 0.146 115.890 115.700 0.073 0.000 2.406 44 S HA 0.667 5.137 4.470 0.000 0.000 0.224 44 S C 0.141 174.764 174.600 0.038 0.000 1.426 44 S CA -0.137 58.093 58.200 0.049 0.000 1.179 44 S CB 0.347 63.568 63.200 0.034 0.000 1.042 44 S HN 0.515 nan 8.310 nan 0.000 0.479 45 G N 3.017 111.832 108.800 0.025 0.000 3.016 45 G HA2 0.551 4.511 3.960 0.000 0.000 0.270 45 G HA3 0.551 4.511 3.960 0.000 0.000 0.270 45 G C -1.775 173.087 174.900 -0.064 0.000 1.352 45 G CA -1.260 43.831 45.100 -0.015 0.000 1.060 45 G HN 0.382 nan 8.290 nan 0.000 0.538 46 P HA -0.125 nan 4.420 nan 0.000 0.218 46 P C 1.217 178.449 177.300 -0.112 0.000 1.148 46 P CA 1.094 64.144 63.100 -0.083 0.000 0.822 46 P CB 0.012 31.669 31.700 -0.072 0.000 0.784 47 N N 0.126 118.750 118.700 -0.127 0.000 2.550 47 N HA -0.068 4.672 4.740 0.000 0.000 0.186 47 N C 0.875 176.211 175.510 -0.291 0.000 1.110 47 N CA 1.493 54.429 53.050 -0.189 0.000 0.912 47 N CB -1.057 37.325 38.487 -0.175 0.000 0.968 47 N HN 0.223 nan 8.380 nan 0.000 0.448 48 T N -4.889 109.486 114.554 -0.299 0.000 3.040 48 T HA 0.221 4.571 4.350 0.000 0.000 0.266 48 T C 0.396 174.969 174.700 -0.211 0.000 1.005 48 T CA -0.196 61.694 62.100 -0.350 0.000 0.906 48 T CB -0.097 68.440 68.868 -0.552 0.000 1.082 48 T HN 0.036 nan 8.240 nan 0.000 0.531 49 S N 1.003 116.610 115.700 -0.155 0.000 3.614 49 S HA -0.122 4.348 4.470 0.000 0.000 0.360 49 S C 1.603 176.151 174.600 -0.087 0.000 1.023 49 S CA 1.058 59.195 58.200 -0.104 0.000 1.114 49 S CB -1.803 61.342 63.200 -0.092 0.000 0.907 49 S HN 1.763 nan 8.310 nan 0.000 0.470 50 G N -0.936 107.810 108.800 -0.089 0.000 2.189 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 50 G C 0.390 175.253 174.900 -0.061 0.000 0.975 50 G CA 0.462 45.525 45.100 -0.062 0.000 0.644 50 G HN 0.619 nan 8.290 nan 0.000 0.537 51 L N 1.295 122.468 121.223 -0.084 0.000 2.591 51 L HA 0.253 4.593 4.340 0.000 0.000 0.228 51 L C 1.626 178.453 176.870 -0.072 0.000 1.133 51 L CA 0.794 55.594 54.840 -0.067 0.000 0.880 51 L CB -0.665 41.354 42.059 -0.066 0.000 1.033 51 L HN 0.686 nan 8.230 nan 0.000 0.450 52 E N 0.797 120.937 120.200 -0.099 0.000 2.374 52 E HA 0.317 4.667 4.350 0.000 0.000 0.260 52 E C -0.291 176.311 176.600 0.004 0.000 1.101 52 E CA -0.132 56.223 56.400 -0.074 0.000 0.907 52 E CB 0.966 30.619 29.700 -0.078 0.000 1.014 52 E HN 0.140 nan 8.360 nan 0.000 0.427 53 T N -0.699 113.854 114.554 -0.001 0.000 2.923 53 T HA 0.519 4.869 4.350 0.000 0.000 0.311 53 T C -0.364 174.267 174.700 -0.116 0.000 1.183 53 T CA -1.151 60.930 62.100 -0.031 0.000 1.020 53 T CB 1.691 70.505 68.868 -0.090 0.000 1.165 53 T HN 0.546 nan 8.240 nan 0.000 0.482 54 R N 0.950 121.329 120.500 -0.201 0.000 2.390 54 R HA 0.604 4.944 4.340 0.000 0.000 0.291 54 R C -0.518 175.611 176.300 -0.286 0.000 1.070 54 R CA -0.552 55.259 56.100 -0.481 0.000 1.014 54 R CB 0.815 30.843 30.300 -0.452 0.000 1.007 54 R HN 0.780 nan 8.270 nan 0.000 0.466 55 V N 6.563 126.311 119.914 -0.276 0.000 2.320 55 V HA 0.234 4.354 4.120 0.000 0.000 0.268 55 V C 0.354 176.370 176.094 -0.130 0.000 1.021 55 V CA -0.522 61.681 62.300 -0.163 0.000 0.813 55 V CB 1.278 33.020 31.823 -0.135 0.000 1.054 55 V HN 0.798 nan 8.190 nan 0.000 0.444 56 V N 4.933 124.772 119.914 -0.125 0.000 2.546 56 V HA -0.209 3.911 4.120 0.000 0.000 0.254 56 V C 2.354 178.393 176.094 -0.092 0.000 1.076 56 V CA 2.727 64.961 62.300 -0.111 0.000 1.087 56 V CB -0.300 31.466 31.823 -0.095 0.000 0.674 56 V HN 0.968 nan 8.190 nan 0.000 0.470 57 Q N -0.337 119.425 119.800 -0.063 0.000 2.364 57 Q HA 0.041 4.381 4.340 0.000 0.000 0.207 57 Q C 1.999 177.989 176.000 -0.017 0.000 0.970 57 Q CA 1.299 57.076 55.803 -0.043 0.000 0.888 57 Q CB -0.415 28.321 28.738 -0.005 0.000 0.951 57 Q HN 0.674 nan 8.270 nan 0.000 0.469 58 A N 0.370 123.184 122.820 -0.010 0.000 2.238 58 A HA 0.013 4.334 4.320 0.000 0.000 0.210 58 A C 0.212 177.786 177.584 -0.016 0.000 1.179 58 A CA -0.038 52.020 52.037 0.034 0.000 0.827 58 A CB 0.148 19.212 19.000 0.107 0.000 0.856 58 A HN 0.202 nan 8.150 nan 0.000 0.488 59 E N 1.407 121.566 120.200 -0.069 0.000 1.802 59 E HA 0.325 4.675 4.350 0.000 0.000 0.265 59 E C -0.366 176.160 176.600 -0.123 0.000 1.168 59 E CA -0.174 56.156 56.400 -0.116 0.000 1.033 59 E CB -0.096 29.524 29.700 -0.133 0.000 1.095 59 E HN 0.653 nan 8.360 nan 0.000 0.436 60 R N 0.311 120.762 120.500 -0.080 0.000 2.728 60 R HA 0.373 4.713 4.340 0.000 0.000 0.274 60 R C -1.206 175.130 176.300 0.060 0.000 1.030 60 R CA -0.998 55.064 56.100 -0.063 0.000 0.876 60 R CB 0.486 30.804 30.300 0.031 0.000 1.259 60 R HN -0.062 nan 8.270 nan 0.000 0.468 61 F N 1.886 121.906 119.950 0.116 0.000 2.427 61 F HA 0.417 4.944 4.527 0.000 0.000 0.352 61 F C 0.163 176.083 175.800 0.199 0.000 1.100 61 F CA -0.065 57.995 58.000 0.099 0.000 1.191 61 F CB 0.693 39.696 39.000 0.005 0.000 1.128 61 F HN 0.437 nan 8.300 nan 0.000 0.533 62 F N 0.343 120.448 119.950 0.258 0.000 2.598 62 F HA 0.855 5.382 4.527 0.000 0.000 0.327 62 F C -1.348 174.510 175.800 0.097 0.000 1.057 62 F CA -1.710 56.366 58.000 0.126 0.000 0.957 62 F CB 1.379 40.409 39.000 0.050 0.000 1.278 62 F HN 0.251 nan 8.300 nan 0.000 0.484 63 K N 0.580 121.035 120.400 0.092 0.000 2.371 63 K HA 0.672 4.992 4.320 0.000 0.000 0.251 63 K C -1.243 175.403 176.600 0.077 0.000 0.934 63 K CA -0.969 55.309 56.287 -0.014 0.000 0.798 63 K CB 2.295 34.797 32.500 0.003 0.000 1.204 63 K HN 0.871 nan 8.250 nan 0.000 0.427 64 T N 0.354 114.948 114.554 0.065 0.000 2.894 64 T HA 0.186 4.536 4.350 0.000 0.000 0.309 64 T C -1.715 173.077 174.700 0.153 0.000 1.208 64 T CA -0.686 61.492 62.100 0.130 0.000 1.016 64 T CB 0.863 69.793 68.868 0.104 0.000 1.192 64 T HN 0.664 nan 8.240 nan 0.000 0.491 65 H N 3.328 122.445 119.070 0.078 0.000 2.582 65 H HA 0.563 5.119 4.556 0.000 0.000 0.345 65 H C 0.066 175.269 175.328 -0.209 0.000 1.104 65 H CA -0.334 55.602 56.048 -0.187 0.000 1.390 65 H CB 0.765 30.410 29.762 -0.195 0.000 1.461 65 H HN 0.364 nan 8.280 nan 0.000 0.551 66 L N 4.131 124.723 121.223 -1.052 0.000 2.546 66 L HA 0.340 4.680 4.340 0.000 0.000 0.182 66 L C -0.351 175.863 176.870 -1.093 0.000 1.167 66 L CA 1.021 55.385 54.840 -0.794 0.000 0.845 66 L CB -0.345 41.477 42.059 -0.394 0.000 1.134 66 L HN 0.734 nan 8.230 nan 0.000 0.500 67 F N -3.197 116.060 119.950 -1.155 0.000 2.926 67 F HA 0.550 5.077 4.527 0.000 0.000 0.321 67 F C -1.896 173.760 175.800 -0.240 0.000 1.168 67 F CA -1.687 55.952 58.000 -0.602 0.000 0.890 67 F CB 0.410 39.144 39.000 -0.444 0.000 1.357 67 F HN -0.225 nan 8.300 nan 0.000 0.468 68 D N 1.291 121.553 120.400 -0.230 0.000 2.425 68 D HA 0.130 4.770 4.640 0.000 0.000 0.240 68 D C -1.610 174.657 176.300 -0.056 0.000 1.080 68 D CA 0.229 54.112 54.000 -0.194 0.000 0.836 68 D CB 1.369 42.162 40.800 -0.011 0.000 1.125 68 D HN 0.636 nan 8.370 nan 0.000 0.525 69 W N 5.100 126.134 121.300 -0.444 0.000 2.485 69 W HA 0.331 4.991 4.660 0.000 0.000 0.315 69 W C -0.627 175.864 176.519 -0.046 0.000 1.304 69 W CA -0.939 56.303 57.345 -0.171 0.000 1.345 69 W CB -0.006 29.326 29.460 -0.215 0.000 1.368 69 W HN 0.127 nan 8.180 nan 0.000 0.497 70 V N 3.287 123.268 119.914 0.110 0.000 3.074 70 V HA 0.533 4.653 4.120 0.000 0.000 0.314 70 V C 1.064 177.099 176.094 -0.098 0.000 1.117 70 V CA -0.219 62.043 62.300 -0.063 0.000 1.014 70 V CB 1.327 33.163 31.823 0.021 0.000 1.057 70 V HN 0.519 nan 8.190 nan 0.000 0.438 71 T N -1.198 113.281 114.554 -0.125 0.000 2.946 71 T HA -0.137 4.213 4.350 0.000 0.000 0.271 71 T C 1.452 176.152 174.700 0.000 0.000 1.104 71 T CA 1.675 63.720 62.100 -0.091 0.000 1.114 71 T CB -0.700 68.118 68.868 -0.082 0.000 0.867 71 T HN 1.177 nan 8.240 nan 0.000 0.513 72 S N 0.392 116.111 115.700 0.032 0.000 2.528 72 S HA 0.102 4.572 4.470 0.000 0.000 0.219 72 S C 0.218 174.872 174.600 0.091 0.000 0.985 72 S CA -0.464 57.769 58.200 0.055 0.000 0.914 72 S CB -0.154 63.073 63.200 0.044 0.000 0.776 72 S HN 0.399 nan 8.310 nan 0.000 0.526 73 D N 2.922 123.407 120.400 0.142 0.000 2.351 73 D HA 0.402 5.042 4.640 0.000 0.000 0.251 73 D C -0.189 176.221 176.300 0.184 0.000 1.137 73 D CA 0.343 54.451 54.000 0.180 0.000 0.879 73 D CB 1.389 42.379 40.800 0.316 0.000 1.181 73 D HN 0.159 nan 8.370 nan 0.000 0.448 74 S N 0.978 116.750 115.700 0.121 0.000 2.690 74 S HA 0.306 4.776 4.470 0.000 0.000 0.291 74 S C 0.008 174.655 174.600 0.078 0.000 1.138 74 S CA -0.811 57.461 58.200 0.120 0.000 1.013 74 S CB 0.845 64.099 63.200 0.089 0.000 1.053 74 S HN 0.414 nan 8.310 nan 0.000 0.539 75 F N 2.114 122.090 119.950 0.044 0.000 2.604 75 F HA 0.354 4.881 4.527 0.000 0.000 0.393 75 F C 1.319 177.098 175.800 -0.035 0.000 1.043 75 F CA 1.188 59.185 58.000 -0.005 0.000 1.227 75 F CB -0.640 38.345 39.000 -0.024 0.000 1.016 75 F HN 0.809 nan 8.300 nan 0.000 0.556 76 G N 4.420 112.528 108.800 -1.155 0.000 2.194 76 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 76 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 76 G C 0.566 175.188 174.900 -0.464 0.000 0.987 76 G CA -0.036 44.483 45.100 -0.967 0.000 0.635 76 G HN 0.868 nan 8.290 nan 0.000 0.520 77 R N 0.640 120.950 120.500 -0.317 0.000 2.449 77 R HA 0.447 4.787 4.340 0.000 0.000 0.296 77 R C -0.314 175.790 176.300 -0.326 0.000 1.047 77 R CA 0.626 56.583 56.100 -0.238 0.000 1.018 77 R CB -0.142 30.082 30.300 -0.127 0.000 0.962 77 R HN 0.305 nan 8.270 nan 0.000 0.428 78 C N 2.533 121.632 119.300 -0.335 0.000 2.719 78 C HA 0.482 4.942 4.460 0.000 0.000 0.327 78 C C -0.627 174.112 174.990 -0.418 0.000 1.238 78 C CA -0.649 58.149 59.018 -0.367 0.000 1.727 78 C CB 1.500 29.073 27.740 -0.279 0.000 2.256 78 C HN 0.910 nan 8.230 nan 0.000 0.489 79 H N 1.190 119.938 119.070 -0.537 0.000 2.840 79 H HA 0.687 5.243 4.556 0.000 0.000 0.340 79 H C -1.363 173.791 175.328 -0.290 0.000 1.004 79 H CA -0.443 55.332 56.048 -0.455 0.000 1.288 79 H CB 0.478 29.877 29.762 -0.604 0.000 1.607 79 H HN 0.370 nan 8.280 nan 0.000 0.522 80 L N 4.987 125.857 121.223 -0.589 0.000 2.325 80 L HA 0.387 4.727 4.340 0.000 0.000 0.279 80 L C -0.741 175.861 176.870 -0.447 0.000 1.054 80 L CA -0.869 53.727 54.840 -0.406 0.000 0.804 80 L CB 0.972 42.850 42.059 -0.302 0.000 1.200 80 L HN 0.593 nan 8.230 nan 0.000 0.436 81 L N 2.812 123.886 121.223 -0.248 0.000 2.377 81 L HA 0.437 4.777 4.340 0.000 0.000 0.270 81 L C -0.064 176.709 176.870 -0.162 0.000 0.991 81 L CA -0.097 54.639 54.840 -0.174 0.000 0.851 81 L CB 1.023 43.024 42.059 -0.097 0.000 1.218 81 L HN 0.611 nan 8.230 nan 0.000 0.420 82 E N 4.372 124.490 120.200 -0.137 0.000 2.354 82 E HA 0.351 4.701 4.350 0.000 0.000 0.269 82 E C -1.128 175.387 176.600 -0.141 0.000 1.036 82 E CA -0.576 55.751 56.400 -0.122 0.000 0.876 82 E CB 1.348 30.994 29.700 -0.091 0.000 1.009 82 E HN 0.272 nan 8.360 nan 0.000 0.416 83 L N 4.311 125.431 121.223 -0.172 0.000 2.356 83 L HA 0.355 4.695 4.340 0.000 0.000 0.277 83 L C -2.277 174.548 176.870 -0.075 0.000 0.996 83 L CA -2.629 52.027 54.840 -0.305 0.000 0.822 83 L CB 1.456 43.048 42.059 -0.777 0.000 1.256 83 L HN 0.375 nan 8.230 nan 0.000 0.413 84 P HA 0.144 nan 4.420 nan 0.000 0.271 84 P C -0.387 176.926 177.300 0.022 0.000 1.218 84 P CA -0.049 63.074 63.100 0.039 0.000 0.780 84 P CB 1.657 33.480 31.700 0.205 0.000 0.901 85 T N 0.390 114.984 114.554 0.066 0.000 2.844 85 T HA 0.213 4.563 4.350 0.000 0.000 0.274 85 T C -0.632 174.139 174.700 0.118 0.000 0.991 85 T CA -0.695 61.452 62.100 0.079 0.000 0.983 85 T CB 0.322 69.230 68.868 0.066 0.000 1.310 85 T HN 0.345 nan 8.240 nan 0.000 0.596 86 D N 2.145 122.607 120.400 0.103 0.000 2.425 86 D HA 0.115 4.755 4.640 0.000 0.000 0.247 86 D C -0.284 176.073 176.300 0.095 0.000 1.147 86 D CA 0.425 54.482 54.000 0.096 0.000 0.879 86 D CB 0.272 41.115 40.800 0.073 0.000 1.179 86 D HN 0.430 nan 8.370 nan 0.000 0.456 87 H N 1.909 120.961 119.070 -0.031 0.000 2.782 87 H HA 0.108 4.664 4.556 0.000 0.000 0.347 87 H C -0.361 174.952 175.328 -0.025 0.000 1.038 87 H CA -0.641 55.339 56.048 -0.113 0.000 1.255 87 H CB 1.209 30.872 29.762 -0.165 0.000 1.623 87 H HN 0.114 nan 8.280 nan 0.000 0.525 88 K N 3.235 123.622 120.400 -0.022 0.000 2.437 88 K HA 0.258 4.578 4.320 0.000 0.000 0.205 88 K C 0.850 177.503 176.600 0.089 0.000 1.026 88 K CA -0.051 56.264 56.287 0.047 0.000 1.153 88 K CB 1.079 33.586 32.500 0.012 0.000 0.863 88 K HN 0.645 nan 8.250 nan 0.000 0.502 89 G N -0.015 108.923 108.800 0.230 0.000 2.990 89 G HA2 0.248 4.208 3.960 0.000 0.000 0.208 89 G HA3 0.248 4.208 3.960 0.000 0.000 0.208 89 G C 0.836 175.911 174.900 0.291 0.000 1.334 89 G CA -0.048 45.212 45.100 0.267 0.000 1.024 89 G HN -0.064 nan 8.290 nan 0.000 0.574 90 V N -1.246 118.806 119.914 0.230 0.000 2.548 90 V HA -0.081 4.039 4.120 0.000 0.000 0.249 90 V C 2.053 178.182 176.094 0.058 0.000 1.055 90 V CA 2.235 64.609 62.300 0.124 0.000 1.065 90 V CB -1.060 30.821 31.823 0.097 0.000 0.681 90 V HN 0.601 nan 8.190 nan 0.000 0.462 91 Y N 2.621 122.786 120.300 -0.226 0.000 2.128 91 Y HA -0.008 4.542 4.550 0.000 0.000 0.284 91 Y C 2.472 178.214 175.900 -0.263 0.000 1.154 91 Y CA 2.203 60.066 58.100 -0.396 0.000 1.149 91 Y CB -0.953 37.013 38.460 -0.824 0.000 0.976 91 Y HN 0.298 nan 8.280 nan 0.000 0.505 92 G N -0.945 107.741 108.800 -0.190 0.000 2.440 92 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 92 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 92 G C 1.855 176.737 174.900 -0.029 0.000 1.154 92 G CA 1.494 46.582 45.100 -0.020 0.000 0.767 92 G HN 0.547 nan 8.290 nan 0.000 0.552 93 S N 0.307 116.016 115.700 0.015 0.000 2.402 93 S HA -0.017 4.453 4.470 0.000 0.000 0.229 93 S C 2.277 176.893 174.600 0.026 0.000 1.021 93 S CA 1.035 59.252 58.200 0.028 0.000 0.974 93 S CB -0.307 62.923 63.200 0.051 0.000 0.800 93 S HN 0.055 nan 8.310 nan 0.000 0.484 94 L N 2.871 124.097 121.223 0.006 0.000 2.089 94 L HA -0.104 4.236 4.340 0.000 0.000 0.213 94 L C 2.976 179.895 176.870 0.081 0.000 1.079 94 L CA 2.260 57.147 54.840 0.080 0.000 0.758 94 L CB -1.809 40.212 42.059 -0.062 0.000 0.891 94 L HN 0.759 nan 8.230 nan 0.000 0.433 95 T N -5.331 109.208 114.554 -0.025 0.000 3.113 95 T HA -0.072 4.278 4.350 0.000 0.000 0.263 95 T C 1.243 176.026 174.700 0.138 0.000 1.143 95 T CA 0.990 63.121 62.100 0.052 0.000 1.090 95 T CB -0.157 68.733 68.868 0.035 0.000 0.922 95 T HN 0.255 nan 8.240 nan 0.000 0.521 96 D N 0.055 120.526 120.400 0.119 0.000 2.469 96 D HA 0.246 4.886 4.640 0.000 0.000 0.213 96 D C 1.238 177.651 176.300 0.189 0.000 1.135 96 D CA 0.124 54.205 54.000 0.135 0.000 0.834 96 D CB 0.865 41.690 40.800 0.042 0.000 1.009 96 D HN 0.426 nan 8.370 nan 0.000 0.507 97 S N -0.756 114.998 115.700 0.090 0.000 2.524 97 S HA 0.148 4.618 4.470 0.000 0.000 0.222 97 S C -0.001 174.203 174.600 -0.661 0.000 1.040 97 S CA -0.160 57.933 58.200 -0.179 0.000 0.915 97 S CB 0.975 64.023 63.200 -0.254 0.000 0.831 97 S HN 0.113 nan 8.310 nan 0.000 0.492 98 Y N 0.086 120.310 120.300 -0.127 0.000 2.425 98 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 98 Y C 0.934 176.396 175.900 -0.730 0.000 0.969 98 Y CA -0.952 56.888 58.100 -0.433 0.000 1.052 98 Y CB 1.245 39.570 38.460 -0.226 0.000 1.215 98 Y HN 0.011 nan 8.280 nan 0.000 0.451 99 A N 2.164 124.338 122.820 -1.077 0.000 1.969 99 A HA -0.027 4.293 4.320 0.000 0.000 0.218 99 A C -0.434 176.575 177.584 -0.958 0.000 1.169 99 A CA 1.528 52.868 52.037 -1.161 0.000 0.635 99 A CB -0.358 17.927 19.000 -1.192 0.000 0.810 99 A HN 0.647 nan 8.150 nan 0.000 0.445 100 Y N -1.889 118.343 120.300 -0.115 0.000 2.477 100 Y HA 0.734 5.284 4.550 0.000 0.000 0.347 100 Y C -0.093 175.830 175.900 0.040 0.000 0.981 100 Y CA -0.797 57.284 58.100 -0.032 0.000 1.033 100 Y CB 1.575 40.023 38.460 -0.020 0.000 1.245 100 Y HN 0.058 nan 8.280 nan 0.000 0.455 101 M N 2.851 122.504 119.600 0.088 0.000 2.569 101 M HA 0.694 5.174 4.480 0.000 0.000 0.279 101 M C -1.461 174.595 176.300 -0.408 0.000 1.253 101 M CA -0.932 54.320 55.300 -0.081 0.000 0.867 101 M CB 3.957 36.462 32.600 -0.159 0.000 1.727 101 M HN 0.783 nan 8.290 nan 0.000 0.467 102 R N 1.094 121.285 120.500 -0.516 0.000 2.604 102 R HA 0.741 5.081 4.340 0.000 0.000 0.270 102 R C -1.874 174.215 176.300 -0.352 0.000 1.052 102 R CA -0.847 54.727 56.100 -0.878 0.000 0.902 102 R CB 1.384 30.619 30.300 -1.774 0.000 1.233 102 R HN 0.848 nan 8.270 nan 0.000 0.455 103 N N 0.699 119.306 118.700 -0.154 0.000 2.815 103 N HA 0.304 5.044 4.740 0.000 0.000 0.253 103 N C -1.092 174.322 175.510 -0.159 0.000 1.202 103 N CA -0.779 52.182 53.050 -0.148 0.000 0.925 103 N CB 1.910 40.267 38.487 -0.217 0.000 1.622 103 N HN 0.732 nan 8.380 nan 0.000 0.497 104 G N -0.139 108.535 108.800 -0.209 0.000 2.509 104 G HA2 0.608 4.568 3.960 0.000 0.000 0.269 104 G HA3 0.608 4.568 3.960 0.000 0.000 0.269 104 G C -1.499 172.992 174.900 -0.682 0.000 1.416 104 G CA -0.735 44.220 45.100 -0.241 0.000 1.052 104 G HN 0.558 nan 8.290 nan 0.000 0.542 105 W N -1.382 119.842 121.300 -0.126 0.000 3.129 105 W HA 0.441 5.102 4.660 0.000 0.000 0.333 105 W C -1.434 174.972 176.519 -0.189 0.000 1.141 105 W CA -0.584 56.646 57.345 -0.191 0.000 1.224 105 W CB 2.244 31.520 29.460 -0.306 0.000 1.393 105 W HN 0.437 nan 8.180 nan 0.000 0.499 106 D N 2.405 122.846 120.400 0.068 0.000 2.414 106 D HA 0.529 5.169 4.640 0.000 0.000 0.232 106 D C -1.440 174.861 176.300 0.002 0.000 1.070 106 D CA -0.250 53.764 54.000 0.024 0.000 0.839 106 D CB 1.331 42.123 40.800 -0.014 0.000 1.079 106 D HN 0.080 nan 8.370 nan 0.000 0.521 107 V N 4.025 123.895 119.914 -0.073 0.000 2.495 107 V HA 0.460 4.580 4.120 0.000 0.000 0.298 107 V C -0.208 175.706 176.094 -0.300 0.000 1.031 107 V CA -0.829 61.380 62.300 -0.153 0.000 0.871 107 V CB 1.784 33.506 31.823 -0.168 0.000 0.988 107 V HN 0.539 nan 8.190 nan 0.000 0.432 108 E N 3.490 123.523 120.200 -0.279 0.000 2.244 108 E HA 0.621 4.971 4.350 0.000 0.000 0.260 108 E C -1.906 174.565 176.600 -0.215 0.000 0.884 108 E CA -0.383 55.812 56.400 -0.341 0.000 0.777 108 E CB 2.140 31.584 29.700 -0.427 0.000 1.197 108 E HN 0.481 nan 8.360 nan 0.000 0.416 109 V N 3.459 123.279 119.914 -0.157 0.000 2.495 109 V HA 0.403 4.523 4.120 0.000 0.000 0.298 109 V C -0.003 176.047 176.094 -0.073 0.000 1.031 109 V CA -0.586 61.649 62.300 -0.109 0.000 0.871 109 V CB 1.930 33.693 31.823 -0.100 0.000 0.988 109 V HN 0.683 nan 8.190 nan 0.000 0.432 110 T N 3.790 118.315 114.554 -0.049 0.000 2.823 110 T HA 0.716 5.067 4.350 0.000 0.000 0.279 110 T C -0.156 174.548 174.700 0.006 0.000 0.998 110 T CA -0.198 61.895 62.100 -0.013 0.000 0.994 110 T CB 1.477 70.345 68.868 -0.000 0.000 0.960 110 T HN 0.931 nan 8.240 nan 0.000 0.448 111 A N 3.088 125.923 122.820 0.025 0.000 2.984 111 A HA 0.557 4.877 4.320 0.000 0.000 0.320 111 A C -0.176 177.458 177.584 0.084 0.000 1.142 111 A CA -0.649 51.421 52.037 0.055 0.000 0.772 111 A CB 0.305 19.351 19.000 0.076 0.000 1.195 111 A HN 0.825 nan 8.150 nan 0.000 0.459 112 V N 1.518 121.475 119.914 0.071 0.000 2.385 112 V HA 0.871 4.991 4.120 0.000 0.000 0.269 112 V C 0.418 176.544 176.094 0.052 0.000 1.043 112 V CA 0.807 63.140 62.300 0.055 0.000 0.906 112 V CB 0.635 32.477 31.823 0.032 0.000 0.995 112 V HN 0.899 nan 8.190 nan 0.000 0.467 113 G N 5.490 114.318 108.800 0.046 0.000 3.407 113 G HA2 0.525 4.485 3.960 0.000 0.000 0.187 113 G HA3 0.525 4.485 3.960 0.000 0.000 0.187 113 G C -0.351 174.566 174.900 0.029 0.000 1.262 113 G CA -0.174 44.942 45.100 0.027 0.000 0.808 113 G HN 1.025 nan 8.290 nan 0.000 0.687 114 N N -1.714 117.003 118.700 0.030 0.000 3.278 114 N HA 0.164 4.904 4.740 0.000 0.000 0.307 114 N C 0.341 175.825 175.510 -0.042 0.000 1.551 114 N CA -0.481 52.584 53.050 0.025 0.000 0.794 114 N CB 1.218 39.764 38.487 0.098 0.000 1.770 114 N HN 0.378 nan 8.380 nan 0.000 0.612 115 Q N -0.067 119.633 119.800 -0.166 0.000 2.515 115 Q HA 0.005 4.346 4.340 0.000 0.000 0.212 115 Q C -0.064 175.574 176.000 -0.604 0.000 0.970 115 Q CA 1.060 56.647 55.803 -0.360 0.000 0.941 115 Q CB -0.476 27.995 28.738 -0.445 0.000 0.998 115 Q HN 0.640 nan 8.270 nan 0.000 0.518 116 F N 0.881 120.826 119.950 -0.009 0.000 2.695 116 F HA 0.283 4.810 4.527 0.000 0.000 0.303 116 F C 0.378 176.160 175.800 -0.029 0.000 1.091 116 F CA -0.726 57.264 58.000 -0.016 0.000 1.300 116 F CB 0.148 39.136 39.000 -0.019 0.000 1.071 116 F HN 0.029 nan 8.300 nan 0.000 0.578 117 N N -0.478 118.247 118.700 0.042 0.000 2.445 117 N HA 0.532 5.272 4.740 0.000 0.000 0.264 117 N C 0.376 175.876 175.510 -0.016 0.000 1.227 117 N CA 0.151 53.193 53.050 -0.012 0.000 0.963 117 N CB 0.762 39.217 38.487 -0.054 0.000 1.188 117 N HN 0.178 nan 8.380 nan 0.000 0.491 118 G N -1.743 107.041 108.800 -0.026 0.000 2.949 118 G HA2 0.747 4.707 3.960 0.000 0.000 0.285 118 G HA3 0.747 4.707 3.960 0.000 0.000 0.285 118 G C -0.573 174.362 174.900 0.059 0.000 1.395 118 G CA -0.285 44.827 45.100 0.019 0.000 0.901 118 G HN 0.788 nan 8.290 nan 0.000 0.519 119 G N -2.364 106.528 108.800 0.153 0.000 2.592 119 G HA2 0.387 4.347 3.960 0.000 0.000 0.684 119 G HA3 0.387 4.347 3.960 0.000 0.000 0.684 119 G C -0.594 174.574 174.900 0.446 0.000 1.291 119 G CA 0.155 45.453 45.100 0.331 0.000 0.891 119 G HN 2.099 nan 8.290 nan 0.000 0.544 120 C N -0.106 119.477 119.300 0.471 0.000 3.090 120 C HA 0.727 5.187 4.460 0.000 0.000 0.347 120 C C -0.614 174.383 174.990 0.012 0.000 1.147 120 C CA -0.696 58.466 59.018 0.241 0.000 1.305 120 C CB 0.574 28.426 27.740 0.187 0.000 1.692 120 C HN 0.918 nan 8.230 nan 0.000 0.506 121 L N 4.823 125.992 121.223 -0.091 0.000 2.346 121 L HA 0.617 4.957 4.340 0.000 0.000 0.276 121 L C -0.674 176.161 176.870 -0.058 0.000 1.006 121 L CA -0.738 53.963 54.840 -0.232 0.000 0.817 121 L CB 1.678 43.493 42.059 -0.406 0.000 1.272 121 L HN 0.527 nan 8.230 nan 0.000 0.421 122 L N 4.882 126.013 121.223 -0.154 0.000 2.264 122 L HA 0.520 4.860 4.340 0.000 0.000 0.289 122 L C -0.440 176.274 176.870 -0.259 0.000 1.044 122 L CA -0.215 54.412 54.840 -0.356 0.000 0.807 122 L CB 1.608 43.444 42.059 -0.372 0.000 1.192 122 L HN 0.358 nan 8.230 nan 0.000 0.425 123 V N 4.966 124.747 119.914 -0.221 0.000 2.483 123 V HA 0.995 5.115 4.120 0.000 0.000 0.295 123 V C -0.393 175.635 176.094 -0.109 0.000 1.035 123 V CA 0.270 62.482 62.300 -0.147 0.000 0.896 123 V CB 1.109 32.864 31.823 -0.112 0.000 0.986 123 V HN 1.143 nan 8.190 nan 0.000 0.447 124 A N 7.183 129.951 122.820 -0.087 0.000 2.498 124 A HA 0.893 5.213 4.320 0.000 0.000 0.298 124 A C -0.800 176.758 177.584 -0.043 0.000 1.075 124 A CA -0.868 51.156 52.037 -0.022 0.000 0.714 124 A CB 2.149 21.155 19.000 0.010 0.000 1.299 124 A HN 0.828 nan 8.150 nan 0.000 0.407 125 M N 2.745 122.346 119.600 0.002 0.000 2.044 125 M HA 0.321 4.801 4.480 0.000 0.000 0.333 125 M C -0.898 175.556 176.300 0.255 0.000 1.004 125 M CA -0.386 54.938 55.300 0.040 0.000 0.954 125 M CB 0.660 33.147 32.600 -0.189 0.000 1.468 125 M HN 0.392 nan 8.290 nan 0.000 0.414 126 V N 6.865 126.820 119.914 0.068 0.000 2.394 126 V HA 0.464 4.584 4.120 0.000 0.000 0.282 126 V C -1.967 174.065 176.094 -0.103 0.000 1.031 126 V CA -1.402 60.721 62.300 -0.294 0.000 0.881 126 V CB 1.454 32.876 31.823 -0.669 0.000 0.982 126 V HN 0.570 nan 8.190 nan 0.000 0.451 127 P HA 0.205 nan 4.420 nan 0.000 0.281 127 P C -0.259 176.876 177.300 -0.276 0.000 1.249 127 P CA -0.030 62.779 63.100 -0.484 0.000 0.810 127 P CB 0.716 31.987 31.700 -0.715 0.000 1.008 128 E N -0.335 119.719 120.200 -0.244 0.000 2.199 128 E HA -0.221 4.129 4.350 0.000 0.000 0.208 128 E C -0.096 176.436 176.600 -0.114 0.000 1.310 128 E CA 0.429 56.753 56.400 -0.126 0.000 0.709 128 E CB -1.691 27.971 29.700 -0.062 0.000 1.127 128 E HN 0.361 nan 8.360 nan 0.000 0.354 129 L N 0.559 121.698 121.223 -0.141 0.000 2.462 129 L HA 0.054 4.394 4.340 0.000 0.000 0.283 129 L C 1.017 177.833 176.870 -0.090 0.000 1.166 129 L CA 0.010 54.772 54.840 -0.131 0.000 0.964 129 L CB 0.162 42.123 42.059 -0.164 0.000 1.294 129 L HN 0.325 nan 8.230 nan 0.000 0.449 130 C N 1.106 120.370 119.300 -0.060 0.000 2.524 130 C HA 0.327 4.787 4.460 0.000 0.000 0.284 130 C C 1.138 176.104 174.990 -0.040 0.000 1.346 130 C CA 0.356 59.349 59.018 -0.041 0.000 1.739 130 C CB -0.786 26.942 27.740 -0.019 0.000 2.119 130 C HN 0.870 nan 8.230 nan 0.000 0.501 131 S N -0.538 115.141 115.700 -0.034 0.000 2.550 131 S HA 0.720 5.190 4.470 0.000 0.000 0.270 131 S C -1.401 173.186 174.600 -0.020 0.000 1.145 131 S CA -0.455 57.728 58.200 -0.029 0.000 0.852 131 S CB 1.792 64.983 63.200 -0.015 0.000 1.119 131 S HN 0.173 nan 8.310 nan 0.000 0.465 132 I N 1.730 122.287 120.570 -0.022 0.000 2.534 132 I HA 0.384 4.554 4.170 0.000 0.000 0.286 132 I C -0.366 175.752 176.117 0.001 0.000 1.094 132 I CA -0.148 61.150 61.300 -0.004 0.000 1.055 132 I CB 1.905 39.887 38.000 -0.029 0.000 1.225 132 I HN 0.954 nan 8.210 nan 0.000 0.435 133 Q N 5.535 125.350 119.800 0.025 0.000 2.382 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 133 Q C 0.671 176.702 176.000 0.052 0.000 1.006 133 Q CA -0.358 55.464 55.803 0.031 0.000 0.916 133 Q CB 1.117 29.878 28.738 0.038 0.000 1.235 133 Q HN 0.593 nan 8.270 nan 0.000 0.512 134 K N 1.946 122.382 120.400 0.060 0.000 2.057 134 K HA -0.135 4.185 4.320 0.000 0.000 0.207 134 K C 1.663 178.400 176.600 0.229 0.000 1.049 134 K CA 1.491 57.837 56.287 0.100 0.000 0.931 134 K CB -0.009 32.549 32.500 0.096 0.000 0.714 134 K HN 0.593 nan 8.250 nan 0.000 0.440 135 R N 0.591 121.206 120.500 0.191 0.000 2.237 135 R HA -0.082 4.258 4.340 0.000 0.000 0.219 135 R C 1.836 178.289 176.300 0.255 0.000 1.080 135 R CA 0.906 57.125 56.100 0.198 0.000 0.995 135 R CB 0.035 30.363 30.300 0.047 0.000 0.875 135 R HN 0.416 nan 8.270 nan 0.000 0.462 136 E N 0.438 120.757 120.200 0.198 0.000 2.318 136 E HA -0.013 4.337 4.350 0.000 0.000 0.193 136 E C 1.944 178.669 176.600 0.209 0.000 0.998 136 E CA 0.167 56.673 56.400 0.176 0.000 0.859 136 E CB 0.047 29.823 29.700 0.128 0.000 0.812 136 E HN 0.250 nan 8.360 nan 0.000 0.492 137 L N 0.365 121.711 121.223 0.204 0.000 2.189 137 L HA -0.225 4.115 4.340 0.000 0.000 0.214 137 L C 1.897 178.884 176.870 0.196 0.000 1.097 137 L CA 1.229 56.152 54.840 0.138 0.000 0.764 137 L CB -0.546 41.532 42.059 0.032 0.000 0.900 137 L HN 0.218 nan 8.230 nan 0.000 0.436 138 Y N -0.111 120.298 120.300 0.182 0.000 2.574 138 Y HA -0.169 4.381 4.550 0.000 0.000 0.294 138 Y C 2.021 177.963 175.900 0.070 0.000 1.142 138 Y CA 0.838 59.018 58.100 0.134 0.000 1.314 138 Y CB -0.194 38.318 38.460 0.087 0.000 0.991 138 Y HN 0.316 nan 8.280 nan 0.000 0.555 139 Q N -0.937 118.982 119.800 0.198 0.000 2.155 139 Q HA 0.115 4.455 4.340 0.000 0.000 0.220 139 Q C 1.325 177.361 176.000 0.060 0.000 0.819 139 Q CA -0.120 55.739 55.803 0.093 0.000 1.032 139 Q CB 0.284 29.066 28.738 0.074 0.000 1.151 139 Q HN 0.357 nan 8.270 nan 0.000 0.487 140 L N 1.217 122.498 121.223 0.097 0.000 2.353 140 L HA -0.109 4.231 4.340 0.000 0.000 0.220 140 L C 2.161 179.066 176.870 0.059 0.000 1.133 140 L CA 1.845 56.784 54.840 0.165 0.000 0.798 140 L CB -0.246 41.860 42.059 0.079 0.000 0.922 140 L HN 0.251 nan 8.230 nan 0.000 0.445 141 T N -4.010 110.469 114.554 -0.125 0.000 3.098 141 T HA -0.110 4.240 4.350 0.000 0.000 0.266 141 T C 1.864 176.537 174.700 -0.044 0.000 1.145 141 T CA 0.673 62.587 62.100 -0.309 0.000 1.092 141 T CB -0.577 68.111 68.868 -0.300 0.000 0.908 141 T HN 0.363 nan 8.240 nan 0.000 0.526 142 L N -0.784 120.366 121.223 -0.121 0.000 2.191 142 L HA 0.141 4.481 4.340 0.000 0.000 0.212 142 L C 0.477 177.187 176.870 -0.266 0.000 1.103 142 L CA 0.702 55.387 54.840 -0.259 0.000 0.769 142 L CB -0.412 41.323 42.059 -0.540 0.000 0.908 142 L HN 0.262 nan 8.230 nan 0.000 0.438 143 F N -0.661 119.374 119.950 0.143 0.000 2.403 143 F HA 0.356 4.883 4.527 0.000 0.000 0.326 143 F C -1.844 174.016 175.800 0.099 0.000 1.081 143 F CA -3.273 54.806 58.000 0.133 0.000 1.041 143 F CB -0.427 38.648 39.000 0.125 0.000 1.234 143 F HN -0.373 nan 8.300 nan 0.000 0.503 144 P HA 0.018 nan 4.420 nan 0.000 0.258 144 P C -0.831 176.484 177.300 0.025 0.000 1.172 144 P CA 0.873 63.925 63.100 -0.080 0.000 0.762 144 P CB -0.020 31.546 31.700 -0.224 0.000 0.764 145 H N 1.734 120.751 119.070 -0.088 0.000 2.933 145 H HA 0.670 5.226 4.556 0.000 0.000 0.310 145 H C -1.577 173.665 175.328 -0.143 0.000 1.351 145 H CA -0.954 55.012 56.048 -0.136 0.000 1.137 145 H CB 1.525 31.177 29.762 -0.183 0.000 1.853 145 H HN 0.362 nan 8.280 nan 0.000 0.539 146 Q N 0.307 120.067 119.800 -0.067 0.000 2.594 146 Q HA 0.391 4.731 4.340 0.000 0.000 0.278 146 Q C -1.983 173.953 176.000 -0.107 0.000 0.961 146 Q CA -0.604 55.178 55.803 -0.036 0.000 0.844 146 Q CB 2.662 31.374 28.738 -0.043 0.000 1.475 146 Q HN 0.403 nan 8.270 nan 0.000 0.389 147 F N 1.596 121.600 119.950 0.091 0.000 2.432 147 F HA 0.582 5.109 4.527 0.000 0.000 0.329 147 F C 0.188 175.996 175.800 0.013 0.000 1.076 147 F CA -0.587 57.439 58.000 0.043 0.000 1.018 147 F CB 1.025 40.052 39.000 0.045 0.000 1.201 147 F HN 0.302 nan 8.300 nan 0.000 0.489 148 I N 2.192 122.880 120.570 0.196 0.000 2.382 148 I HA 0.271 4.441 4.170 0.000 0.000 0.286 148 I C -0.731 175.478 176.117 0.154 0.000 1.002 148 I CA -0.409 60.965 61.300 0.124 0.000 1.135 148 I CB 1.379 39.407 38.000 0.046 0.000 1.288 148 I HN 0.609 nan 8.210 nan 0.000 0.448 149 N N 7.714 126.496 118.700 0.137 0.000 2.504 149 N HA 0.320 5.060 4.740 0.000 0.000 0.280 149 N C -2.290 173.278 175.510 0.097 0.000 1.052 149 N CA -1.667 51.459 53.050 0.126 0.000 0.887 149 N CB 2.477 41.004 38.487 0.067 0.000 1.323 149 N HN 0.152 nan 8.380 nan 0.000 0.509 150 P HA -0.240 nan 4.420 nan 0.000 0.218 150 P C 1.026 178.321 177.300 -0.008 0.000 1.152 150 P CA 1.585 64.724 63.100 0.064 0.000 0.857 150 P CB 0.088 31.829 31.700 0.068 0.000 0.787 151 R N -1.808 118.680 120.500 -0.020 0.000 2.189 151 R HA 0.027 4.367 4.340 0.000 0.000 0.218 151 R C 1.217 177.486 176.300 -0.051 0.000 1.074 151 R CA 1.631 57.691 56.100 -0.067 0.000 0.991 151 R CB -1.297 28.970 30.300 -0.055 0.000 0.883 151 R HN 0.126 nan 8.270 nan 0.000 0.457 152 T N -0.318 114.225 114.554 -0.018 0.000 3.056 152 T HA 0.077 4.427 4.350 0.000 0.000 0.241 152 T C 0.143 174.843 174.700 0.001 0.000 1.006 152 T CA 0.590 62.684 62.100 -0.010 0.000 1.115 152 T CB 0.014 68.883 68.868 0.002 0.000 0.939 152 T HN 0.606 nan 8.240 nan 0.000 0.462 153 N N -0.725 117.986 118.700 0.018 0.000 2.823 153 N HA 0.432 5.172 4.740 0.000 0.000 0.251 153 N C -0.358 175.174 175.510 0.037 0.000 1.392 153 N CA -0.785 52.281 53.050 0.026 0.000 0.864 153 N CB 1.203 39.712 38.487 0.037 0.000 1.481 153 N HN -0.126 nan 8.380 nan 0.000 0.508 154 M N -0.578 119.040 119.600 0.030 0.000 2.260 154 M HA 0.220 4.700 4.480 0.000 0.000 0.326 154 M C -0.592 175.721 176.300 0.022 0.000 0.930 154 M CA 0.079 55.400 55.300 0.034 0.000 1.051 154 M CB 1.122 33.736 32.600 0.024 0.000 1.748 154 M HN 0.556 nan 8.290 nan 0.000 0.606 155 T N 1.272 115.837 114.554 0.017 0.000 2.876 155 T HA 0.762 5.112 4.350 0.000 0.000 0.289 155 T C -0.807 173.903 174.700 0.017 0.000 1.014 155 T CA -0.633 61.469 62.100 0.003 0.000 0.986 155 T CB 2.442 71.311 68.868 0.001 0.000 1.021 155 T HN 0.203 nan 8.240 nan 0.000 0.458 156 A N 2.136 124.954 122.820 -0.003 0.000 2.365 156 A HA 0.746 5.066 4.320 0.000 0.000 0.318 156 A C -1.170 176.419 177.584 0.008 0.000 1.091 156 A CA -0.590 51.449 52.037 0.003 0.000 0.763 156 A CB 1.009 19.991 19.000 -0.029 0.000 1.248 156 A HN 0.837 nan 8.150 nan 0.000 0.442 157 H N 1.911 120.929 119.070 -0.086 0.000 2.924 157 H HA 0.595 5.151 4.556 0.000 0.000 0.333 157 H C -1.766 173.459 175.328 -0.172 0.000 0.979 157 H CA -0.572 55.412 56.048 -0.108 0.000 1.326 157 H CB 0.914 30.624 29.762 -0.088 0.000 1.600 157 H HN 0.563 nan 8.280 nan 0.000 0.520 158 I N 3.667 124.260 120.570 0.038 0.000 2.509 158 I HA 0.286 4.456 4.170 0.000 0.000 0.293 158 I C -0.169 175.877 176.117 -0.118 0.000 1.020 158 I CA -0.440 60.791 61.300 -0.116 0.000 1.088 158 I CB 2.329 40.236 38.000 -0.155 0.000 1.267 158 I HN 0.435 nan 8.210 nan 0.000 0.430 159 T N 5.026 119.426 114.554 -0.257 0.000 2.841 159 T HA 0.590 4.940 4.350 0.000 0.000 0.285 159 T C -0.818 173.797 174.700 -0.142 0.000 0.991 159 T CA -0.499 61.489 62.100 -0.188 0.000 0.966 159 T CB 1.950 70.663 68.868 -0.258 0.000 0.962 159 T HN 0.218 nan 8.240 nan 0.000 0.438 160 V N 5.681 125.518 119.914 -0.129 0.000 2.876 160 V HA 0.675 4.795 4.120 0.000 0.000 0.312 160 V C -2.150 173.952 176.094 0.014 0.000 1.085 160 V CA -2.231 59.986 62.300 -0.140 0.000 0.945 160 V CB 2.870 34.344 31.823 -0.582 0.000 1.017 160 V HN 0.667 nan 8.190 nan 0.000 0.428 161 P HA 0.261 nan 4.420 nan 0.000 0.284 161 P C -0.859 176.743 177.300 0.503 0.000 1.292 161 P CA -0.528 62.746 63.100 0.290 0.000 0.800 161 P CB 0.973 32.837 31.700 0.274 0.000 1.188 162 F N 1.375 121.484 119.950 0.266 0.000 2.484 162 F HA 0.321 4.848 4.527 0.000 0.000 0.360 162 F C -0.246 175.733 175.800 0.298 0.000 1.101 162 F CA 0.271 58.460 58.000 0.315 0.000 1.251 162 F CB 0.337 39.409 39.000 0.119 0.000 1.132 162 F HN 0.154 nan 8.300 nan 0.000 0.570 163 V N 2.716 122.325 119.914 -0.508 0.000 2.962 163 V HA 1.070 5.190 4.120 0.000 0.000 0.313 163 V C -0.419 175.231 176.094 -0.738 0.000 1.099 163 V CA -0.217 61.813 62.300 -0.449 0.000 0.971 163 V CB 1.101 32.728 31.823 -0.327 0.000 1.028 163 V HN 1.333 nan 8.190 nan 0.000 0.430 164 G N 0.665 109.228 108.800 -0.395 0.000 2.361 164 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 164 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 164 G C -0.022 174.811 174.900 -0.111 0.000 1.544 164 G CA 0.223 45.164 45.100 -0.265 0.000 0.860 164 G HN 1.936 nan 8.290 nan 0.000 0.610 165 V N -1.973 117.883 119.914 -0.097 0.000 2.867 165 V HA 0.130 4.250 4.120 0.000 0.000 0.260 165 V C 0.670 176.760 176.094 -0.007 0.000 1.099 165 V CA 1.520 63.787 62.300 -0.055 0.000 1.122 165 V CB -1.116 30.666 31.823 -0.068 0.000 0.708 165 V HN 0.486 nan 8.190 nan 0.000 0.490 166 N N -0.380 118.338 118.700 0.031 0.000 2.272 166 N HA 0.496 5.236 4.740 0.000 0.000 0.305 166 N C 0.455 176.102 175.510 0.229 0.000 1.103 166 N CA -0.691 52.417 53.050 0.097 0.000 0.791 166 N CB 1.888 40.429 38.487 0.091 0.000 1.356 166 N HN 0.034 nan 8.380 nan 0.000 0.486 167 R N 0.919 121.551 120.500 0.219 0.000 2.148 167 R HA 0.044 4.384 4.340 0.000 0.000 0.223 167 R C -0.495 175.891 176.300 0.144 0.000 1.088 167 R CA 1.316 57.574 56.100 0.264 0.000 0.985 167 R CB 0.162 30.590 30.300 0.214 0.000 0.880 167 R HN 0.533 nan 8.270 nan 0.000 0.451 168 Y N -0.411 119.895 120.300 0.011 0.000 2.477 168 Y HA 0.313 4.863 4.550 0.000 0.000 0.347 168 Y C -0.429 175.524 175.900 0.088 0.000 0.981 168 Y CA -1.512 56.537 58.100 -0.084 0.000 1.033 168 Y CB 1.796 40.195 38.460 -0.102 0.000 1.245 168 Y HN -0.105 nan 8.280 nan 0.000 0.455 169 D N 1.050 121.539 120.400 0.149 0.000 2.326 169 D HA 0.327 4.967 4.640 0.000 0.000 0.251 169 D C -1.161 175.153 176.300 0.023 0.000 1.023 169 D CA -0.461 53.625 54.000 0.143 0.000 0.966 169 D CB 1.403 42.309 40.800 0.178 0.000 1.156 169 D HN 0.570 nan 8.370 nan 0.000 0.494 170 Q N 2.065 121.922 119.800 0.096 0.000 2.456 170 Q HA 0.168 4.508 4.340 0.000 0.000 0.252 170 Q C -0.196 175.915 176.000 0.185 0.000 1.042 170 Q CA -0.605 55.230 55.803 0.054 0.000 0.766 170 Q CB 1.161 29.958 28.738 0.098 0.000 1.196 170 Q HN 0.448 nan 8.270 nan 0.000 0.504 171 Y N 1.047 121.465 120.300 0.196 0.000 2.574 171 Y HA -0.077 4.473 4.550 0.000 0.000 0.294 171 Y C 1.585 177.574 175.900 0.149 0.000 1.142 171 Y CA 0.549 58.769 58.100 0.199 0.000 1.314 171 Y CB 0.075 38.654 38.460 0.198 0.000 0.991 171 Y HN 0.369 nan 8.280 nan 0.000 0.555 172 K N -0.091 120.469 120.400 0.267 0.000 2.366 172 K HA 0.012 4.332 4.320 0.000 0.000 0.198 172 K C 1.284 177.978 176.600 0.157 0.000 1.044 172 K CA 1.302 57.695 56.287 0.177 0.000 0.973 172 K CB 0.147 32.726 32.500 0.133 0.000 0.767 172 K HN 0.341 nan 8.250 nan 0.000 0.475 173 V N -3.161 116.868 119.914 0.192 0.000 3.432 173 V HA 0.247 4.367 4.120 0.000 0.000 0.298 173 V C 0.070 176.313 176.094 0.249 0.000 1.464 173 V CA -0.440 61.968 62.300 0.179 0.000 1.046 173 V CB -0.171 31.741 31.823 0.148 0.000 0.887 173 V HN 0.162 nan 8.190 nan 0.000 0.441 174 H N 1.175 120.355 119.070 0.185 0.000 3.086 174 H HA 0.522 5.078 4.556 0.000 0.000 0.353 174 H C -1.614 173.872 175.328 0.264 0.000 1.134 174 H CA -0.565 55.594 56.048 0.185 0.000 1.248 174 H CB 2.439 32.304 29.762 0.172 0.000 1.878 174 H HN 0.075 nan 8.280 nan 0.000 0.527 175 K N 6.157 126.274 120.400 -0.472 0.000 2.473 175 K HA 0.223 4.543 4.320 0.000 0.000 0.246 175 K C -2.013 174.321 176.600 -0.443 0.000 1.011 175 K CA -2.013 54.114 56.287 -0.267 0.000 0.984 175 K CB 2.023 34.446 32.500 -0.129 0.000 1.250 175 K HN 0.503 nan 8.250 nan 0.000 0.454 176 P HA -0.101 nan 4.420 nan 0.000 0.221 176 P C -0.538 176.610 177.300 -0.253 0.000 1.150 176 P CA 0.857 63.851 63.100 -0.176 0.000 0.800 176 P CB 0.338 32.048 31.700 0.016 0.000 0.787 177 W N -1.098 120.190 121.300 -0.021 0.000 2.936 177 W HA 0.435 5.095 4.660 0.000 0.000 0.338 177 W C -0.637 175.779 176.519 -0.171 0.000 1.121 177 W CA -0.391 56.916 57.345 -0.063 0.000 1.209 177 W CB 1.678 31.130 29.460 -0.013 0.000 1.420 177 W HN -0.466 nan 8.180 nan 0.000 0.516 178 T N 3.458 118.080 114.554 0.114 0.000 2.879 178 T HA 0.333 4.683 4.350 0.000 0.000 0.290 178 T C -1.273 173.384 174.700 -0.072 0.000 0.993 178 T CA -0.645 61.425 62.100 -0.050 0.000 0.975 178 T CB 1.012 69.818 68.868 -0.104 0.000 0.981 178 T HN 0.265 nan 8.240 nan 0.000 0.439 179 L N 5.580 126.716 121.223 -0.144 0.000 2.360 179 L HA 0.694 5.034 4.340 0.000 0.000 0.276 179 L C -0.307 176.477 176.870 -0.142 0.000 1.121 179 L CA -0.154 54.595 54.840 -0.151 0.000 0.845 179 L CB 0.539 42.490 42.059 -0.181 0.000 1.143 179 L HN 0.485 nan 8.230 nan 0.000 0.452 180 V N 6.352 126.185 119.914 -0.135 0.000 2.588 180 V HA 0.695 4.815 4.120 0.000 0.000 0.304 180 V C -1.106 174.902 176.094 -0.142 0.000 1.042 180 V CA -0.474 61.734 62.300 -0.154 0.000 0.877 180 V CB 2.112 33.834 31.823 -0.169 0.000 0.996 180 V HN 0.528 nan 8.190 nan 0.000 0.425 181 V N 7.819 127.643 119.914 -0.150 0.000 2.417 181 V HA 0.571 4.691 4.120 0.000 0.000 0.291 181 V C 0.046 175.993 176.094 -0.246 0.000 1.024 181 V CA -0.360 61.849 62.300 -0.151 0.000 0.861 181 V CB 1.472 33.279 31.823 -0.028 0.000 0.985 181 V HN 1.011 nan 8.190 nan 0.000 0.436 182 M N 4.857 124.315 119.600 -0.236 0.000 2.395 182 M HA 0.600 5.080 4.480 0.000 0.000 0.307 182 M C -1.322 174.829 176.300 -0.249 0.000 1.091 182 M CA -0.658 54.483 55.300 -0.265 0.000 0.919 182 M CB 2.129 34.592 32.600 -0.228 0.000 1.662 182 M HN 0.403 nan 8.290 nan 0.000 0.440 183 V N 5.573 125.337 119.914 -0.250 0.000 2.427 183 V HA 0.082 4.202 4.120 0.000 0.000 0.268 183 V C 0.804 176.897 176.094 -0.002 0.000 1.046 183 V CA 0.064 62.265 62.300 -0.165 0.000 0.970 183 V CB 0.776 32.579 31.823 -0.032 0.000 1.001 183 V HN 0.832 nan 8.190 nan 0.000 0.476 184 V N 3.532 123.518 119.914 0.120 0.000 2.788 184 V HA 0.584 4.704 4.120 0.000 0.000 0.241 184 V C 0.808 177.079 176.094 0.295 0.000 1.083 184 V CA 0.966 63.452 62.300 0.310 0.000 1.103 184 V CB 0.471 32.447 31.823 0.256 0.000 0.800 184 V HN 0.802 nan 8.190 nan 0.000 0.476 185 A N 2.476 125.443 122.820 0.245 0.000 2.343 185 A HA 0.862 5.182 4.320 0.000 0.000 0.308 185 A C -2.901 174.895 177.584 0.352 0.000 1.092 185 A CA -1.973 50.209 52.037 0.242 0.000 0.751 185 A CB 0.925 20.030 19.000 0.175 0.000 1.203 185 A HN 0.368 nan 8.150 nan 0.000 0.452 186 P HA 0.076 nan 4.420 nan 0.000 0.267 186 P C -0.134 177.294 177.300 0.212 0.000 1.200 186 P CA -0.094 63.193 63.100 0.312 0.000 0.772 186 P CB 0.546 32.355 31.700 0.182 0.000 0.855 187 L N 3.504 124.717 121.223 -0.017 0.000 2.499 187 L HA 0.164 4.504 4.340 0.000 0.000 0.273 187 L C 0.417 177.133 176.870 -0.257 0.000 1.195 187 L CA 0.932 55.444 54.840 -0.545 0.000 0.882 187 L CB -0.080 41.244 42.059 -1.225 0.000 1.133 187 L HN 0.508 nan 8.230 nan 0.000 0.483 188 T N 2.030 116.472 114.554 -0.187 0.000 2.823 188 T HA 0.477 4.827 4.350 0.000 0.000 0.279 188 T C 0.642 175.275 174.700 -0.112 0.000 0.998 188 T CA -0.177 61.861 62.100 -0.103 0.000 0.994 188 T CB 1.575 70.422 68.868 -0.036 0.000 0.960 188 T HN 0.618 nan 8.240 nan 0.000 0.448 189 V N 0.209 120.072 119.914 -0.084 0.000 3.523 189 V HA 0.229 4.349 4.120 0.000 0.000 0.255 189 V C 0.894 176.978 176.094 -0.017 0.000 1.226 189 V CA 0.314 62.576 62.300 -0.063 0.000 1.092 189 V CB -1.268 30.510 31.823 -0.075 0.000 0.817 189 V HN 1.023 nan 8.190 nan 0.000 0.458 190 N N 1.718 120.409 118.700 -0.014 0.000 1.220 190 N HA -0.266 4.474 4.740 0.000 0.000 0.114 190 N C 1.156 176.657 175.510 -0.015 0.000 0.835 190 N CA 2.841 55.891 53.050 -0.001 0.000 0.863 190 N CB -1.645 36.860 38.487 0.031 0.000 0.992 190 N HN 0.671 nan 8.380 nan 0.000 0.632 191 T N -2.128 112.409 114.554 -0.028 0.000 3.044 191 T HA 0.140 4.490 4.350 0.000 0.000 0.255 191 T C 1.031 175.686 174.700 -0.075 0.000 1.073 191 T CA 0.659 62.727 62.100 -0.052 0.000 1.125 191 T CB 0.214 69.044 68.868 -0.063 0.000 0.908 191 T HN 0.341 nan 8.240 nan 0.000 0.480 192 E N 1.317 121.462 120.200 -0.093 0.000 2.498 192 E HA 0.299 4.649 4.350 0.000 0.000 0.203 192 E C 1.102 177.717 176.600 0.026 0.000 1.013 192 E CA -0.131 56.190 56.400 -0.132 0.000 0.927 192 E CB 0.612 30.033 29.700 -0.465 0.000 1.012 192 E HN 0.591 nan 8.360 nan 0.000 0.482 193 G N 0.929 109.773 108.800 0.073 0.000 2.580 193 G HA2 0.435 4.395 3.960 0.000 0.000 0.278 193 G HA3 0.435 4.395 3.960 0.000 0.000 0.278 193 G C -0.190 174.725 174.900 0.024 0.000 1.212 193 G CA -0.111 45.042 45.100 0.090 0.000 0.939 193 G HN 0.145 nan 8.290 nan 0.000 0.513 194 A N 0.775 123.600 122.820 0.009 0.000 2.440 194 A HA 0.519 4.839 4.320 0.000 0.000 0.251 194 A C -0.531 177.023 177.584 -0.050 0.000 1.089 194 A CA -0.966 51.062 52.037 -0.014 0.000 0.779 194 A CB 0.621 19.614 19.000 -0.011 0.000 1.022 194 A HN 0.481 nan 8.150 nan 0.000 0.492 195 P HA -0.142 nan 4.420 nan 0.000 0.221 195 P C 0.070 177.316 177.300 -0.090 0.000 1.145 195 P CA 1.436 64.499 63.100 -0.062 0.000 0.795 195 P CB 0.055 31.729 31.700 -0.043 0.000 0.775 196 Q N -1.929 117.816 119.800 -0.092 0.000 2.702 196 Q HA 0.580 4.920 4.340 0.000 0.000 0.289 196 Q C -1.640 174.310 176.000 -0.082 0.000 0.923 196 Q CA -0.932 54.800 55.803 -0.119 0.000 0.787 196 Q CB 0.721 29.413 28.738 -0.077 0.000 1.476 196 Q HN -0.132 nan 8.270 nan 0.000 0.402 197 I N 1.392 121.923 120.570 -0.065 0.000 2.439 197 I HA 0.379 4.549 4.170 0.000 0.000 0.285 197 I C -0.772 175.335 176.117 -0.016 0.000 1.021 197 I CA -0.898 60.407 61.300 0.009 0.000 1.091 197 I CB 1.940 40.004 38.000 0.107 0.000 1.242 197 I HN 0.462 nan 8.210 nan 0.000 0.439 198 K N 5.320 125.713 120.400 -0.012 0.000 2.322 198 K HA 0.425 4.745 4.320 0.000 0.000 0.283 198 K C -0.749 175.758 176.600 -0.155 0.000 1.042 198 K CA -0.482 55.758 56.287 -0.079 0.000 0.958 198 K CB 1.619 34.153 32.500 0.056 0.000 0.984 198 K HN 0.285 nan 8.250 nan 0.000 0.473 199 V N 4.551 124.197 119.914 -0.447 0.000 2.370 199 V HA 0.261 4.381 4.120 0.000 0.000 0.279 199 V C -0.854 174.923 176.094 -0.528 0.000 1.029 199 V CA -0.718 61.323 62.300 -0.430 0.000 0.870 199 V CB -0.027 31.419 31.823 -0.629 0.000 0.984 199 V HN 0.563 nan 8.190 nan 0.000 0.451 200 Y N 2.195 122.410 120.300 -0.141 0.000 2.485 200 Y HA 0.769 5.319 4.550 0.000 0.000 0.345 200 Y C 0.330 176.145 175.900 -0.142 0.000 0.998 200 Y CA -0.660 57.371 58.100 -0.115 0.000 1.059 200 Y CB 2.202 40.629 38.460 -0.054 0.000 1.234 200 Y HN 0.700 nan 8.280 nan 0.000 0.461 201 A N 2.285 125.095 122.820 -0.018 0.000 2.337 201 A HA 0.636 4.956 4.320 0.000 0.000 0.329 201 A C -1.135 176.359 177.584 -0.150 0.000 1.146 201 A CA -0.686 51.283 52.037 -0.113 0.000 0.800 201 A CB 0.808 19.716 19.000 -0.154 0.000 1.220 201 A HN 0.698 nan 8.150 nan 0.000 0.472 202 N N 1.528 120.101 118.700 -0.212 0.000 2.524 202 N HA 0.575 5.315 4.740 0.000 0.000 0.261 202 N C -1.509 173.910 175.510 -0.153 0.000 0.998 202 N CA -0.176 52.723 53.050 -0.251 0.000 0.915 202 N CB 0.501 38.744 38.487 -0.407 0.000 1.187 202 N HN 0.527 nan 8.380 nan 0.000 0.507 203 I N 1.647 122.045 120.570 -0.286 0.000 2.474 203 I HA 0.669 4.839 4.170 0.000 0.000 0.294 203 I C -0.290 175.786 176.117 -0.069 0.000 1.005 203 I CA -0.992 60.148 61.300 -0.266 0.000 1.113 203 I CB 2.072 39.686 38.000 -0.642 0.000 1.289 203 I HN 0.529 nan 8.210 nan 0.000 0.436 204 A N 7.798 130.634 122.820 0.026 0.000 2.330 204 A HA 0.784 5.104 4.320 0.000 0.000 0.313 204 A C -2.683 174.918 177.584 0.027 0.000 1.124 204 A CA -1.691 50.309 52.037 -0.062 0.000 0.774 204 A CB 0.794 19.461 19.000 -0.556 0.000 1.198 204 A HN 0.352 nan 8.150 nan 0.000 0.465 205 P HA 0.265 nan 4.420 nan 0.000 0.271 205 P C -0.167 176.941 177.300 -0.320 0.000 1.218 205 P CA 0.352 63.175 63.100 -0.462 0.000 0.780 205 P CB 0.966 32.177 31.700 -0.816 0.000 0.901 206 T N -1.745 112.612 114.554 -0.329 0.000 2.876 206 T HA 0.398 4.748 4.350 0.000 0.000 0.289 206 T C -0.023 174.584 174.700 -0.155 0.000 1.014 206 T CA -0.903 61.080 62.100 -0.195 0.000 0.986 206 T CB 0.265 69.050 68.868 -0.138 0.000 1.021 206 T HN 0.396 nan 8.240 nan 0.000 0.458 207 N N -0.691 117.949 118.700 -0.100 0.000 2.738 207 N HA -0.143 4.597 4.740 0.000 0.000 0.249 207 N C -0.149 175.343 175.510 -0.031 0.000 1.047 207 N CA 0.841 53.872 53.050 -0.032 0.000 0.707 207 N CB -1.399 37.117 38.487 0.048 0.000 0.937 207 N HN 0.976 nan 8.380 nan 0.000 0.545 208 V N -0.547 119.271 119.914 -0.160 0.000 2.461 208 V HA 0.472 4.592 4.120 0.000 0.000 0.275 208 V C 0.191 176.083 176.094 -0.337 0.000 1.047 208 V CA -0.330 61.890 62.300 -0.133 0.000 0.955 208 V CB 0.921 32.739 31.823 -0.008 0.000 0.988 208 V HN 0.301 nan 8.190 nan 0.000 0.471 209 H N 3.889 122.886 119.070 -0.122 0.000 2.538 209 H HA 0.772 5.328 4.556 0.000 0.000 0.353 209 H C -0.189 175.123 175.328 -0.026 0.000 1.109 209 H CA -0.022 55.983 56.048 -0.072 0.000 1.192 209 H CB 2.051 31.787 29.762 -0.043 0.000 1.555 209 H HN 0.923 nan 8.280 nan 0.000 0.518 210 V N 0.056 119.956 119.914 -0.024 0.000 2.962 210 V HA 1.021 5.141 4.120 0.000 0.000 0.313 210 V C -0.617 175.377 176.094 -0.166 0.000 1.099 210 V CA -0.899 61.297 62.300 -0.174 0.000 0.971 210 V CB 1.776 33.137 31.823 -0.770 0.000 1.028 210 V HN 0.944 nan 8.190 nan 0.000 0.430 211 A N 1.214 123.992 122.820 -0.069 0.000 2.572 211 A HA 0.946 5.266 4.320 0.000 0.000 0.295 211 A C 0.286 177.954 177.584 0.140 0.000 1.072 211 A CA -0.317 51.704 52.037 -0.027 0.000 0.691 211 A CB 1.324 20.198 19.000 -0.209 0.000 1.291 211 A HN 2.861 nan 8.150 nan 0.000 0.404 212 G N 1.981 110.855 108.800 0.123 0.000 2.689 212 G HA2 0.010 3.970 3.960 0.000 0.000 0.273 212 G HA3 0.010 3.970 3.960 0.000 0.000 0.273 212 G C -0.285 174.543 174.900 -0.120 0.000 1.062 212 G CA 0.034 45.156 45.100 0.036 0.000 1.279 212 G HN 1.234 nan 8.290 nan 0.000 0.547 213 E N 2.138 122.295 120.200 -0.072 0.000 2.290 213 E HA 0.442 4.792 4.350 0.000 0.000 0.277 213 E C -0.072 176.415 176.600 -0.189 0.000 1.035 213 E CA -0.578 55.645 56.400 -0.296 0.000 0.873 213 E CB 0.919 30.519 29.700 -0.166 0.000 1.029 213 E HN 0.157 nan 8.360 nan 0.000 0.419 214 F N 3.434 123.244 119.950 -0.234 0.000 2.450 214 F HA 0.187 4.714 4.527 0.000 0.000 0.339 214 F C -0.958 174.763 175.800 -0.133 0.000 1.146 214 F CA -1.957 55.947 58.000 -0.160 0.000 1.267 214 F CB -0.523 38.375 39.000 -0.170 0.000 1.178 214 F HN 0.422 nan 8.300 nan 0.000 0.585 215 P HA 0.119 nan 4.420 nan 0.000 0.272 215 P C -0.669 176.629 177.300 -0.004 0.000 1.248 215 P CA -0.311 62.806 63.100 0.028 0.000 0.799 215 P CB 0.503 32.206 31.700 0.004 0.000 0.997 216 S N -0.340 115.348 115.700 -0.020 0.000 2.719 216 S HA 0.334 4.804 4.470 0.000 0.000 0.285 216 S C 0.709 175.282 174.600 -0.045 0.000 1.137 216 S CA -0.696 57.484 58.200 -0.033 0.000 1.012 216 S CB 0.850 64.036 63.200 -0.023 0.000 1.134 216 S HN 0.323 nan 8.310 nan 0.000 0.544 217 K N 0.775 121.148 120.400 -0.045 0.000 2.458 217 K HA 0.126 4.446 4.320 0.000 0.000 0.194 217 K C 0.846 177.428 176.600 -0.029 0.000 1.024 217 K CA -0.022 56.239 56.287 -0.044 0.000 1.108 217 K CB -0.069 32.403 32.500 -0.047 0.000 0.846 217 K HN 0.753 nan 8.250 nan 0.000 0.518 218 E N 0.000 120.186 120.200 -0.023 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 218 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440