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 2i2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AIXXXXXXXX XXXXXXXNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 0.000 176.134 176.300 -0.277 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 Y N -0.624 119.671 120.300 -0.008 0.000 2.738 2 Y HA 0.152 4.702 4.550 -0.000 0.000 0.249 2 Y C 1.399 177.293 175.900 -0.009 0.000 1.157 2 Y CA -0.519 57.576 58.100 -0.010 0.000 1.189 2 Y CB 0.805 39.258 38.460 -0.013 0.000 1.262 2 Y HN 0.586 nan 8.280 nan 0.000 0.554 3 Q N 0.816 120.687 119.800 0.119 0.000 2.112 3 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 3 Q C 1.190 177.224 176.000 0.057 0.000 0.987 3 Q CA 1.815 57.661 55.803 0.072 0.000 0.858 3 Q CB -0.153 28.608 28.738 0.038 0.000 0.905 3 Q HN 0.512 nan 8.270 nan 0.000 0.420 4 D N 0.019 120.452 120.400 0.055 0.000 2.123 4 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 4 D C 1.994 178.323 176.300 0.047 0.000 0.976 4 D CA 0.259 54.285 54.000 0.043 0.000 0.831 4 D CB -0.290 40.531 40.800 0.036 0.000 0.974 4 D HN 0.155 nan 8.370 nan 0.000 0.469 5 L N 0.710 121.976 121.223 0.071 0.000 2.010 5 L HA -0.256 4.084 4.340 -0.000 0.000 0.219 5 L C 2.320 179.203 176.870 0.021 0.000 1.077 5 L CA 1.401 56.274 54.840 0.055 0.000 0.773 5 L CB -0.260 41.849 42.059 0.082 0.000 0.892 5 L HN 0.018 nan 8.230 nan 0.000 0.436 6 I N -0.725 119.861 120.570 0.026 0.000 2.142 6 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 6 I C 2.754 178.873 176.117 0.004 0.000 1.078 6 I CA 1.322 62.624 61.300 0.003 0.000 1.343 6 I CB -0.402 37.606 38.000 0.012 0.000 1.046 6 I HN 0.225 nan 8.210 nan 0.000 0.405 7 R N 0.674 121.184 120.500 0.015 0.000 2.105 7 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 7 R C 2.092 178.400 176.300 0.013 0.000 1.135 7 R CA 1.513 57.621 56.100 0.013 0.000 0.967 7 R CB -0.529 29.782 30.300 0.017 0.000 0.861 7 R HN 0.467 nan 8.270 nan 0.000 0.442 8 N N 0.599 119.309 118.700 0.016 0.000 2.142 8 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 8 N C 1.614 177.132 175.510 0.014 0.000 1.023 8 N CA 1.045 54.107 53.050 0.020 0.000 0.852 8 N CB -0.201 38.301 38.487 0.026 0.000 0.998 8 N HN 0.196 nan 8.380 nan 0.000 0.424 9 E N 1.183 121.382 120.200 -0.000 0.000 2.051 9 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 9 E C 2.297 178.886 176.600 -0.018 0.000 0.991 9 E CA 0.489 56.880 56.400 -0.016 0.000 0.799 9 E CB -0.420 29.257 29.700 -0.039 0.000 0.748 9 E HN 0.389 nan 8.360 nan 0.000 0.449 10 L N 0.623 121.837 121.223 -0.014 0.000 2.046 10 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 10 L C 2.080 178.948 176.870 -0.003 0.000 1.077 10 L CA 1.259 56.091 54.840 -0.013 0.000 0.747 10 L CB -0.544 41.510 42.059 -0.008 0.000 0.896 10 L HN 0.135 nan 8.230 nan 0.000 0.432 11 N N -0.472 118.232 118.700 0.007 0.000 2.188 11 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 11 N C 1.839 177.362 175.510 0.021 0.000 1.018 11 N CA 0.822 53.882 53.050 0.016 0.000 0.858 11 N CB 0.023 38.522 38.487 0.021 0.000 0.989 11 N HN 0.349 nan 8.380 nan 0.000 0.426 12 E N 1.012 121.226 120.200 0.022 0.000 2.077 12 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 12 E C 1.976 178.580 176.600 0.006 0.000 0.989 12 E CA 1.003 57.424 56.400 0.035 0.000 0.800 12 E CB -0.045 29.683 29.700 0.046 0.000 0.746 12 E HN 0.374 nan 8.360 nan 0.000 0.452 13 A N 1.325 124.130 122.820 -0.025 0.000 1.917 13 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 13 A C 2.406 179.981 177.584 -0.014 0.000 1.182 13 A CA 2.105 54.115 52.037 -0.044 0.000 0.633 13 A CB -0.880 18.089 19.000 -0.051 0.000 0.819 13 A HN 0.442 nan 8.150 nan 0.000 0.448 14 A N -0.408 122.415 122.820 0.004 0.000 1.877 14 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 14 A C 1.939 179.544 177.584 0.035 0.000 1.186 14 A CA 1.817 53.865 52.037 0.020 0.000 0.620 14 A CB -0.559 18.453 19.000 0.020 0.000 0.822 14 A HN 0.627 nan 8.150 nan 0.000 0.443 15 E N -0.886 119.339 120.200 0.042 0.000 2.072 15 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 15 E C 2.132 178.779 176.600 0.079 0.000 0.985 15 E CA 1.588 58.025 56.400 0.060 0.000 0.801 15 E CB -0.301 29.441 29.700 0.070 0.000 0.750 15 E HN 0.606 nan 8.360 nan 0.000 0.452 16 T N 1.630 116.226 114.554 0.070 0.000 2.665 16 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 16 T C 1.802 176.562 174.700 0.099 0.000 1.035 16 T CA 1.209 63.356 62.100 0.078 0.000 1.151 16 T CB -0.307 68.549 68.868 -0.018 0.000 0.862 16 T HN 0.051 nan 8.240 nan 0.000 0.438 17 L N 1.377 122.642 121.223 0.070 0.000 2.046 17 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 17 L C 2.592 179.545 176.870 0.138 0.000 1.077 17 L CA 1.966 56.871 54.840 0.110 0.000 0.747 17 L CB -1.136 40.961 42.059 0.063 0.000 0.896 17 L HN 0.227 nan 8.230 nan 0.000 0.432 18 A N -0.472 122.404 122.820 0.093 0.000 1.898 18 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 18 A C 2.069 179.701 177.584 0.080 0.000 1.181 18 A CA 1.683 53.765 52.037 0.075 0.000 0.620 18 A CB -0.770 18.263 19.000 0.054 0.000 0.819 18 A HN 0.606 nan 8.150 nan 0.000 0.442 19 N N -0.924 117.838 118.700 0.103 0.000 2.166 19 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 19 N C 1.433 177.015 175.510 0.121 0.000 1.019 19 N CA 1.572 54.685 53.050 0.106 0.000 0.856 19 N CB -0.573 37.992 38.487 0.131 0.000 0.993 19 N HN 0.554 nan 8.380 nan 0.000 0.426 20 F N 2.105 122.069 119.950 0.022 0.000 2.128 20 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 20 F C 1.934 177.736 175.800 0.003 0.000 1.100 20 F CA 0.736 58.745 58.000 0.014 0.000 1.260 20 F CB -0.348 38.658 39.000 0.009 0.000 1.009 20 F HN -0.027 nan 8.300 nan 0.000 0.476 21 L N 0.616 121.827 121.223 -0.021 0.000 2.291 21 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 21 L C 2.081 178.873 176.870 -0.131 0.000 1.120 21 L CA 1.871 56.644 54.840 -0.112 0.000 0.799 21 L CB -1.668 40.404 42.059 0.022 0.000 0.925 21 L HN 0.243 nan 8.230 nan 0.000 0.446 22 K N -0.218 120.132 120.400 -0.084 0.000 2.228 22 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 22 K C 0.220 176.759 176.600 -0.101 0.000 1.051 22 K CA 0.885 57.133 56.287 -0.065 0.000 0.960 22 K CB -0.329 32.156 32.500 -0.023 0.000 0.743 22 K HN 0.365 nan 8.250 nan 0.000 0.458 23 D N 1.881 122.192 120.400 -0.148 0.000 2.380 23 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 23 D C -0.178 175.988 176.300 -0.223 0.000 1.154 23 D CA -0.280 53.632 54.000 -0.147 0.000 0.859 23 D CB 1.270 41.996 40.800 -0.124 0.000 1.045 23 D HN 0.006 nan 8.370 nan 0.000 0.495 24 D N 3.003 123.282 120.400 -0.201 0.000 2.172 24 D HA -0.204 4.435 4.640 -0.000 0.000 0.196 24 D C 1.865 177.948 176.300 -0.362 0.000 0.999 24 D CA 1.626 55.431 54.000 -0.326 0.000 0.856 24 D CB -0.063 40.588 40.800 -0.247 0.000 0.934 24 D HN 0.570 nan 8.370 nan 0.000 0.453 25 A N 0.517 123.246 122.820 -0.152 0.000 1.948 25 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 25 A C 1.938 179.454 177.584 -0.115 0.000 1.177 25 A CA 2.018 54.020 52.037 -0.059 0.000 0.636 25 A CB -0.909 18.083 19.000 -0.013 0.000 0.815 25 A HN 0.350 nan 8.150 nan 0.000 0.449 26 N N -0.318 118.240 118.700 -0.236 0.000 2.188 26 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 26 N C 1.532 176.890 175.510 -0.253 0.000 1.018 26 N CA 1.234 54.091 53.050 -0.321 0.000 0.858 26 N CB -0.166 37.812 38.487 -0.848 0.000 0.989 26 N HN 0.376 nan 8.380 nan 0.000 0.426 27 I N 1.174 121.555 120.570 -0.316 0.000 2.202 27 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 27 I C 1.970 178.021 176.117 -0.110 0.000 1.091 27 I CA 1.573 62.732 61.300 -0.235 0.000 1.368 27 I CB -1.486 36.327 38.000 -0.310 0.000 1.058 27 I HN 0.285 nan 8.210 nan 0.000 0.410 28 H N 1.138 120.180 119.070 -0.046 0.000 2.387 28 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 28 H C 2.308 177.629 175.328 -0.012 0.000 1.090 28 H CA 1.434 57.467 56.048 -0.024 0.000 1.332 28 H CB -0.435 29.312 29.762 -0.025 0.000 1.386 28 H HN 0.312 nan 8.280 nan 0.000 0.516 29 A N 1.013 123.892 122.820 0.099 0.000 1.933 29 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 29 A C 2.657 180.277 177.584 0.061 0.000 1.175 29 A CA 1.181 53.258 52.037 0.066 0.000 0.628 29 A CB -0.761 18.270 19.000 0.051 0.000 0.814 29 A HN 0.306 nan 8.150 nan 0.000 0.444 30 I N -0.701 119.910 120.570 0.068 0.000 2.286 30 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 30 I C 2.781 178.939 176.117 0.068 0.000 1.115 30 I CA 1.775 63.123 61.300 0.079 0.000 1.392 30 I CB -0.284 37.778 38.000 0.103 0.000 1.065 30 I HN 0.545 nan 8.210 nan 0.000 0.418 31 Q N 1.103 120.946 119.800 0.071 0.000 2.119 31 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 31 Q C 2.345 178.370 176.000 0.040 0.000 0.972 31 Q CA 1.268 57.109 55.803 0.063 0.000 0.847 31 Q CB 0.091 28.878 28.738 0.082 0.000 0.903 31 Q HN 0.408 nan 8.270 nan 0.000 0.433 32 R N -0.248 120.274 120.500 0.037 0.000 2.092 32 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 32 R C 2.307 178.607 176.300 0.001 0.000 1.119 32 R CA 0.976 57.083 56.100 0.012 0.000 0.970 32 R CB -0.262 30.045 30.300 0.011 0.000 0.864 32 R HN 0.283 nan 8.270 nan 0.000 0.440 33 A N 1.332 124.159 122.820 0.012 0.000 1.898 33 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 33 A C 2.356 179.941 177.584 0.001 0.000 1.181 33 A CA 1.635 53.673 52.037 0.002 0.000 0.620 33 A CB -0.522 18.484 19.000 0.010 0.000 0.819 33 A HN 0.376 nan 8.150 nan 0.000 0.442 34 A N -0.683 122.150 122.820 0.022 0.000 1.930 34 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 34 A C 2.192 179.754 177.584 -0.037 0.000 1.175 34 A CA 1.669 53.719 52.037 0.022 0.000 0.627 34 A CB -0.764 18.270 19.000 0.056 0.000 0.815 34 A HN 0.362 nan 8.150 nan 0.000 0.443 35 V N -0.221 119.673 119.914 -0.033 0.000 2.453 35 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 35 V C 2.453 178.488 176.094 -0.098 0.000 1.048 35 V CA 1.728 63.994 62.300 -0.056 0.000 1.049 35 V CB -0.698 31.104 31.823 -0.034 0.000 0.672 35 V HN 0.591 nan 8.190 nan 0.000 0.457 36 L N -0.190 120.977 121.223 -0.092 0.000 2.012 36 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 36 L C 2.172 178.910 176.870 -0.219 0.000 1.073 36 L CA 1.954 56.724 54.840 -0.117 0.000 0.748 36 L CB -0.602 41.410 42.059 -0.079 0.000 0.891 36 L HN 0.196 nan 8.230 nan 0.000 0.431 37 L N -0.740 120.316 121.223 -0.278 0.000 1.994 37 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 37 L C 2.694 178.987 176.870 -0.962 0.000 1.071 37 L CA 1.365 55.852 54.840 -0.587 0.000 0.745 37 L CB -0.998 40.824 42.059 -0.395 0.000 0.892 37 L HN 0.360 nan 8.230 nan 0.000 0.431 38 A N -0.193 122.307 122.820 -0.532 0.000 1.883 38 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 38 A C 1.951 179.376 177.584 -0.266 0.000 1.186 38 A CA 2.187 54.014 52.037 -0.349 0.000 0.624 38 A CB -0.664 18.251 19.000 -0.141 0.000 0.822 38 A HN 0.388 nan 8.150 nan 0.000 0.444 39 D N -0.119 120.154 120.400 -0.212 0.000 2.123 39 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 39 D C 2.347 178.567 176.300 -0.135 0.000 0.992 39 D CA 1.593 55.514 54.000 -0.133 0.000 0.833 39 D CB -0.338 40.402 40.800 -0.101 0.000 0.954 39 D HN 0.415 nan 8.370 nan 0.000 0.455 40 S N 0.348 115.914 115.700 -0.223 0.000 2.356 40 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 40 S C 1.810 176.392 174.600 -0.031 0.000 1.032 40 S CA 0.661 58.770 58.200 -0.152 0.000 1.005 40 S CB -0.365 62.707 63.200 -0.212 0.000 0.867 40 S HN 0.172 nan 8.310 nan 0.000 0.449 41 F N 1.896 121.810 119.950 -0.059 0.000 2.095 41 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 41 F C 2.215 177.971 175.800 -0.073 0.000 1.104 41 F CA 0.596 58.548 58.000 -0.079 0.000 1.232 41 F CB -1.005 37.900 39.000 -0.157 0.000 0.987 41 F HN 0.126 nan 8.300 nan 0.000 0.475 42 K N -0.115 120.338 120.400 0.089 0.000 2.152 42 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 42 K C 1.916 178.531 176.600 0.026 0.000 1.048 42 K CA 1.154 57.462 56.287 0.034 0.000 0.933 42 K CB -0.389 32.108 32.500 -0.004 0.000 0.721 42 K HN 0.219 nan 8.250 nan 0.000 0.447 43 A N 0.047 122.879 122.820 0.021 0.000 2.278 43 A HA 0.235 4.554 4.320 -0.000 0.000 0.212 43 A C 1.214 178.816 177.584 0.030 0.000 1.213 43 A CA 0.691 52.738 52.037 0.015 0.000 0.840 43 A CB -0.145 18.856 19.000 0.002 0.000 0.866 43 A HN 0.396 nan 8.150 nan 0.000 0.489 44 G N -2.016 106.816 108.800 0.054 0.000 2.141 44 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.231 44 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.231 44 G C 0.645 175.591 174.900 0.076 0.000 0.984 44 G CA 0.201 45.333 45.100 0.054 0.000 0.660 44 G HN 1.312 nan 8.290 nan 0.000 0.525 45 G N -0.368 108.496 108.800 0.106 0.000 2.535 45 G HA2 0.775 4.735 3.960 -0.000 0.000 0.303 45 G HA3 0.775 4.735 3.960 -0.000 0.000 0.303 45 G C 0.028 175.062 174.900 0.224 0.000 1.237 45 G CA 0.014 45.186 45.100 0.120 0.000 0.986 45 G HN 0.940 nan 8.290 nan 0.000 0.494 46 K N -2.287 118.236 120.400 0.206 0.000 2.372 46 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 46 K C -1.681 175.093 176.600 0.289 0.000 1.055 46 K CA -0.961 55.490 56.287 0.274 0.000 0.879 46 K CB 2.223 34.831 32.500 0.181 0.000 1.384 46 K HN 0.497 nan 8.250 nan 0.000 0.465 47 V N 1.823 121.940 119.914 0.337 0.000 2.656 47 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 47 V C -1.513 174.719 176.094 0.230 0.000 1.051 47 V CA -0.954 61.520 62.300 0.289 0.000 0.893 47 V CB 1.398 33.468 31.823 0.411 0.000 0.999 47 V HN 0.663 nan 8.190 nan 0.000 0.426 48 L N 6.796 128.125 121.223 0.178 0.000 2.280 48 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 48 L C 0.182 177.105 176.870 0.089 0.000 1.023 48 L CA -0.250 54.679 54.840 0.149 0.000 0.819 48 L CB 1.831 43.986 42.059 0.160 0.000 1.212 48 L HN 0.811 nan 8.230 nan 0.000 0.420 49 S N 1.900 117.639 115.700 0.065 0.000 2.549 49 S HA 0.823 5.293 4.470 -0.000 0.000 0.297 49 S C -0.342 174.141 174.600 -0.195 0.000 1.115 49 S CA -0.774 57.410 58.200 -0.026 0.000 1.059 49 S CB 1.883 65.139 63.200 0.093 0.000 1.046 49 S HN 0.779 nan 8.310 nan 0.000 0.506 50 C N -0.644 118.459 119.300 -0.328 0.000 3.239 50 C HA 1.043 5.503 4.460 -0.000 0.000 0.317 50 C C 0.018 174.779 174.990 -0.382 0.000 1.310 50 C CA -0.105 58.542 59.018 -0.619 0.000 1.371 50 C CB 0.890 27.762 27.740 -1.446 0.000 1.714 50 C HN 1.453 nan 8.230 nan 0.000 0.473 51 G N 1.453 110.147 108.800 -0.177 0.000 2.601 51 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 51 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 51 G C -2.064 173.037 174.900 0.336 0.000 1.456 51 G CA -0.578 44.570 45.100 0.079 0.000 0.804 51 G HN 0.894 nan 8.290 nan 0.000 0.499 52 N N -0.062 118.800 118.700 0.270 0.000 2.487 52 N HA 0.621 5.361 4.740 -0.000 0.000 0.292 52 N C 1.020 176.620 175.510 0.149 0.000 1.108 52 N CA 0.821 53.999 53.050 0.213 0.000 0.956 52 N CB 1.750 40.324 38.487 0.145 0.000 1.176 52 N HN 1.469 nan 8.380 nan 0.000 0.484 53 G N 1.441 110.312 108.800 0.118 0.000 2.561 53 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.289 53 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.289 53 G C 0.974 175.934 174.900 0.100 0.000 1.169 53 G CA 0.343 45.495 45.100 0.087 0.000 0.980 53 G HN 0.703 nan 8.290 nan 0.000 0.550 54 G N -0.412 108.427 108.800 0.065 0.000 2.498 54 G HA2 0.141 4.101 3.960 -0.000 0.000 0.219 54 G HA3 0.141 4.101 3.960 -0.000 0.000 0.219 54 G C 1.917 176.851 174.900 0.056 0.000 1.119 54 G CA 2.055 47.184 45.100 0.048 0.000 0.766 54 G HN 1.136 nan 8.290 nan 0.000 0.552 55 S N -0.552 115.198 115.700 0.085 0.000 2.470 55 S HA 0.013 4.482 4.470 -0.000 0.000 0.225 55 S C 1.873 176.512 174.600 0.064 0.000 1.006 55 S CA 0.544 58.788 58.200 0.073 0.000 0.934 55 S CB -0.186 63.067 63.200 0.089 0.000 0.778 55 S HN 0.626 nan 8.310 nan 0.000 0.517 56 H N 0.675 119.767 119.070 0.037 0.000 2.353 56 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 56 H C 2.151 177.494 175.328 0.025 0.000 1.090 56 H CA 1.373 57.444 56.048 0.038 0.000 1.327 56 H CB -0.677 29.131 29.762 0.077 0.000 1.383 56 H HN 0.349 nan 8.280 nan 0.000 0.508 57 C N 0.480 119.765 119.300 -0.025 0.000 2.432 57 C HA -0.084 4.376 4.460 -0.000 0.000 0.280 57 C C 2.189 177.151 174.990 -0.048 0.000 1.353 57 C CA 1.045 60.025 59.018 -0.064 0.000 1.766 57 C CB -0.750 26.990 27.740 0.001 0.000 1.924 57 C HN 0.643 nan 8.230 nan 0.000 0.509 58 D N 0.754 121.132 120.400 -0.037 0.000 2.097 58 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 58 D C 2.334 178.632 176.300 -0.003 0.000 0.984 58 D CA 1.640 55.633 54.000 -0.011 0.000 0.826 58 D CB -0.551 40.227 40.800 -0.038 0.000 0.973 58 D HN 0.485 nan 8.370 nan 0.000 0.460 59 A N 1.205 123.965 122.820 -0.100 0.000 1.892 59 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 59 A C 2.258 179.815 177.584 -0.045 0.000 1.188 59 A CA 1.906 53.873 52.037 -0.117 0.000 0.631 59 A CB -0.618 18.252 19.000 -0.218 0.000 0.822 59 A HN 0.175 nan 8.150 nan 0.000 0.447 60 M N -1.700 117.805 119.600 -0.158 0.000 2.108 60 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 60 M C 2.247 178.569 176.300 0.037 0.000 1.066 60 M CA 2.165 57.410 55.300 -0.091 0.000 1.107 60 M CB -1.043 31.483 32.600 -0.123 0.000 1.356 60 M HN 0.682 nan 8.290 nan 0.000 0.406 61 H N 0.375 119.443 119.070 -0.003 0.000 2.357 61 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 61 H C 1.787 177.179 175.328 0.106 0.000 1.082 61 H CA 1.908 57.980 56.048 0.041 0.000 1.342 61 H CB -0.358 29.440 29.762 0.060 0.000 1.389 61 H HN 0.296 nan 8.280 nan 0.000 0.511 62 F N 0.832 120.757 119.950 -0.041 0.000 2.095 62 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 62 F C 2.468 178.220 175.800 -0.080 0.000 1.104 62 F CA 1.772 59.730 58.000 -0.070 0.000 1.232 62 F CB -0.924 38.065 39.000 -0.018 0.000 0.987 62 F HN 0.245 nan 8.300 nan 0.000 0.475 63 A N 0.291 123.148 122.820 0.062 0.000 1.877 63 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 63 A C 2.215 179.688 177.584 -0.185 0.000 1.186 63 A CA 1.796 53.768 52.037 -0.107 0.000 0.620 63 A CB -0.876 18.114 19.000 -0.015 0.000 0.822 63 A HN 0.480 nan 8.150 nan 0.000 0.443 64 E N -0.136 119.974 120.200 -0.150 0.000 2.058 64 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 64 E C 2.030 178.504 176.600 -0.210 0.000 0.997 64 E CA 1.231 57.538 56.400 -0.155 0.000 0.801 64 E CB -0.309 29.327 29.700 -0.107 0.000 0.746 64 E HN 0.584 nan 8.360 nan 0.000 0.450 65 E N 0.669 120.691 120.200 -0.297 0.000 2.085 65 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 65 E C 2.416 178.857 176.600 -0.265 0.000 0.994 65 E CA 0.596 56.818 56.400 -0.297 0.000 0.801 65 E CB -0.287 29.201 29.700 -0.355 0.000 0.743 65 E HN 0.291 nan 8.360 nan 0.000 0.453 66 L N 0.375 121.425 121.223 -0.289 0.000 2.027 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 66 L C 2.608 179.346 176.870 -0.220 0.000 1.074 66 L CA 1.412 56.110 54.840 -0.237 0.000 0.745 66 L CB -0.691 41.153 42.059 -0.359 0.000 0.898 66 L HN 0.109 nan 8.230 nan 0.000 0.433 67 T N -0.250 114.176 114.554 -0.213 0.000 2.746 67 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 67 T C 1.811 176.428 174.700 -0.139 0.000 1.039 67 T CA 1.341 63.359 62.100 -0.137 0.000 1.142 67 T CB -0.543 68.269 68.868 -0.094 0.000 0.866 67 T HN 0.572 nan 8.240 nan 0.000 0.444 68 G N 1.350 110.047 108.800 -0.171 0.000 2.469 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 68 G C 1.723 176.477 174.900 -0.243 0.000 1.136 68 G CA 0.574 45.573 45.100 -0.169 0.000 0.759 68 G HN 0.443 nan 8.290 nan 0.000 0.562 69 R N -1.439 118.812 120.500 -0.417 0.000 2.140 69 R HA 0.154 4.493 4.340 -0.000 0.000 0.213 69 R C 1.481 177.312 176.300 -0.782 0.000 1.059 69 R CA 0.685 56.376 56.100 -0.681 0.000 1.000 69 R CB 0.030 29.672 30.300 -1.096 0.000 0.910 69 R HN 0.549 nan 8.270 nan 0.000 0.455 70 Y N -0.883 119.327 120.300 -0.149 0.000 2.500 70 Y HA 0.291 4.841 4.550 -0.000 0.000 0.246 70 Y C 2.010 177.830 175.900 -0.133 0.000 1.146 70 Y CA -0.587 57.421 58.100 -0.153 0.000 1.230 70 Y CB 0.272 38.591 38.460 -0.235 0.000 1.214 70 Y HN -0.140 nan 8.280 nan 0.000 0.526 71 R N 1.579 122.065 120.500 -0.022 0.000 2.091 71 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 71 R C -0.201 176.084 176.300 -0.025 0.000 1.136 71 R CA 1.213 57.306 56.100 -0.012 0.000 0.959 71 R CB -0.059 30.257 30.300 0.026 0.000 0.856 71 R HN 0.276 nan 8.270 nan 0.000 0.437 72 E N 1.533 121.718 120.200 -0.025 0.000 2.442 72 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 72 E C 0.096 176.690 176.600 -0.009 0.000 1.004 72 E CA 0.265 56.652 56.400 -0.022 0.000 0.928 72 E CB 0.077 29.763 29.700 -0.023 0.000 0.937 72 E HN 0.207 nan 8.360 nan 0.000 0.446 73 N N 1.345 120.035 118.700 -0.017 0.000 2.735 73 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 73 N C -0.706 174.798 175.510 -0.010 0.000 1.083 73 N CA 1.162 54.206 53.050 -0.011 0.000 0.703 73 N CB -0.975 37.512 38.487 -0.000 0.000 1.005 73 N HN 0.580 nan 8.380 nan 0.000 0.550 74 R N -0.255 120.230 120.500 -0.026 0.000 2.561 74 R HA 0.332 4.672 4.340 -0.000 0.000 0.266 74 R C -2.798 173.465 176.300 -0.061 0.000 1.091 74 R CA -1.113 54.969 56.100 -0.030 0.000 0.927 74 R CB 1.637 31.927 30.300 -0.018 0.000 1.240 74 R HN -0.204 nan 8.270 nan 0.000 0.449 75 P HA 0.218 nan 4.420 nan 0.000 0.269 75 P C 0.185 177.409 177.300 -0.128 0.000 1.215 75 P CA 0.775 63.822 63.100 -0.089 0.000 0.780 75 P CB 0.810 32.476 31.700 -0.057 0.000 0.898 76 G N 0.682 109.355 108.800 -0.212 0.000 2.566 76 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 76 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 76 G C -1.112 173.525 174.900 -0.439 0.000 1.225 76 G CA -0.253 44.667 45.100 -0.301 0.000 0.966 76 G HN 0.523 nan 8.290 nan 0.000 0.560 77 Y N 0.131 120.420 120.300 -0.017 0.000 2.421 77 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 77 Y C -1.547 174.307 175.900 -0.078 0.000 0.996 77 Y CA -1.473 56.599 58.100 -0.046 0.000 1.046 77 Y CB 2.528 40.977 38.460 -0.019 0.000 1.226 77 Y HN 0.297 nan 8.280 nan 0.000 0.445 78 P HA 0.016 nan 4.420 nan 0.000 0.221 78 P C -0.414 176.790 177.300 -0.159 0.000 1.150 78 P CA 0.918 63.836 63.100 -0.304 0.000 0.800 78 P CB 0.613 31.889 31.700 -0.708 0.000 0.787 79 A N -0.681 122.098 122.820 -0.067 0.000 2.517 79 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 79 A C -1.337 176.242 177.584 -0.008 0.000 1.050 79 A CA -0.440 51.593 52.037 -0.008 0.000 0.694 79 A CB 0.889 19.818 19.000 -0.117 0.000 1.277 79 A HN -0.079 nan 8.150 nan 0.000 0.400 80 I N 1.599 122.200 120.570 0.050 0.000 2.499 80 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 80 I C 0.427 176.550 176.117 0.009 0.000 1.048 80 I CA -0.593 60.711 61.300 0.007 0.000 1.062 80 I CB 2.195 40.252 38.000 0.095 0.000 1.238 80 I HN 0.791 nan 8.210 nan 0.000 0.426 81 A N 7.088 129.875 122.820 -0.055 0.000 2.301 81 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 81 A C 0.026 177.538 177.584 -0.120 0.000 1.185 81 A CA -0.368 51.624 52.037 -0.074 0.000 0.830 81 A CB 0.299 19.231 19.000 -0.112 0.000 1.112 81 A HN 0.668 nan 8.150 nan 0.000 0.508 99 D N 0.291 120.645 120.400 -0.077 0.000 2.402 99 D HA 0.155 4.794 4.640 -0.000 0.000 0.216 99 D C 1.592 177.874 176.300 -0.030 0.000 1.128 99 D CA -0.229 53.754 54.000 -0.029 0.000 0.833 99 D CB 0.142 40.940 40.800 -0.004 0.000 0.971 99 D HN 0.069 nan 8.370 nan 0.000 0.503 100 I N 0.175 120.663 120.570 -0.136 0.000 2.127 100 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 100 I C 2.086 178.238 176.117 0.059 0.000 1.075 100 I CA 1.261 62.483 61.300 -0.129 0.000 1.334 100 I CB -1.317 36.462 38.000 -0.368 0.000 1.040 100 I HN 0.016 nan 8.210 nan 0.000 0.405 101 F N 1.914 121.893 119.950 0.048 0.000 2.128 101 F HA -0.147 4.380 4.527 -0.000 0.000 0.295 101 F C 2.985 178.848 175.800 0.105 0.000 1.100 101 F CA 0.982 59.030 58.000 0.081 0.000 1.260 101 F CB -0.600 38.438 39.000 0.064 0.000 1.009 101 F HN 0.111 nan 8.300 nan 0.000 0.476 102 S N 0.546 116.389 115.700 0.238 0.000 2.423 102 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 102 S C 1.834 176.518 174.600 0.140 0.000 1.014 102 S CA 0.520 58.820 58.200 0.165 0.000 0.965 102 S CB -0.546 62.716 63.200 0.104 0.000 0.785 102 S HN 0.326 nan 8.310 nan 0.000 0.495 103 R N -0.631 119.953 120.500 0.140 0.000 2.092 103 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 103 R C 2.179 178.567 176.300 0.146 0.000 1.119 103 R CA 1.511 57.680 56.100 0.115 0.000 0.970 103 R CB -0.447 29.914 30.300 0.101 0.000 0.864 103 R HN 0.551 nan 8.270 nan 0.000 0.440 104 Y N 0.824 121.180 120.300 0.093 0.000 2.220 104 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 104 Y C 2.104 178.051 175.900 0.078 0.000 1.129 104 Y CA 1.062 59.216 58.100 0.091 0.000 1.161 104 Y CB -0.187 38.344 38.460 0.119 0.000 0.997 104 Y HN -0.249 nan 8.280 nan 0.000 0.522 105 V N 0.380 120.390 119.914 0.161 0.000 2.392 105 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 105 V C 2.013 178.102 176.094 -0.008 0.000 1.059 105 V CA 2.356 64.693 62.300 0.062 0.000 1.051 105 V CB -0.551 31.334 31.823 0.102 0.000 0.658 105 V HN 0.418 nan 8.190 nan 0.000 0.455 106 E N 0.067 120.271 120.200 0.007 0.000 2.112 106 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 106 E C 2.312 178.883 176.600 -0.048 0.000 0.979 106 E CA 1.061 57.457 56.400 -0.007 0.000 0.814 106 E CB -0.314 29.393 29.700 0.012 0.000 0.762 106 E HN 0.594 nan 8.360 nan 0.000 0.460 107 A N 0.810 123.576 122.820 -0.090 0.000 1.969 107 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 107 A C 2.265 179.734 177.584 -0.192 0.000 1.169 107 A CA 1.742 53.697 52.037 -0.137 0.000 0.635 107 A CB -0.131 18.779 19.000 -0.149 0.000 0.810 107 A HN 0.260 nan 8.150 nan 0.000 0.445 108 V N -4.431 115.321 119.914 -0.271 0.000 3.426 108 V HA 0.461 4.581 4.120 -0.000 0.000 0.271 108 V C 1.036 177.061 176.094 -0.114 0.000 1.530 108 V CA 0.398 62.552 62.300 -0.243 0.000 1.021 108 V CB -0.694 30.869 31.823 -0.433 0.000 0.824 108 V HN 0.462 nan 8.190 nan 0.000 0.432 109 G N 1.178 109.929 108.800 -0.081 0.000 2.491 109 G HA2 0.561 4.521 3.960 -0.000 0.000 0.242 109 G HA3 0.561 4.521 3.960 -0.000 0.000 0.242 109 G C -0.327 174.568 174.900 -0.008 0.000 1.266 109 G CA -0.324 44.765 45.100 -0.019 0.000 0.844 109 G HN 0.571 nan 8.290 nan 0.000 0.571 110 R N 0.218 120.724 120.500 0.010 0.000 2.837 110 R HA 0.269 4.608 4.340 -0.000 0.000 0.271 110 R C -0.353 175.956 176.300 0.015 0.000 0.993 110 R CA -0.900 55.206 56.100 0.010 0.000 0.931 110 R CB 2.182 32.490 30.300 0.014 0.000 1.206 110 R HN 0.705 nan 8.270 nan 0.000 0.474 111 E N 0.397 120.603 120.200 0.010 0.000 2.529 111 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 111 E C 0.492 177.099 176.600 0.012 0.000 0.966 111 E CA 1.560 57.966 56.400 0.009 0.000 0.937 111 E CB 0.297 30.000 29.700 0.006 0.000 0.923 111 E HN 0.780 nan 8.360 nan 0.000 0.468 112 G N 4.001 112.807 108.800 0.010 0.000 2.234 112 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 112 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 112 G C 0.064 174.974 174.900 0.017 0.000 0.997 112 G CA 0.129 45.234 45.100 0.008 0.000 0.623 112 G HN 0.629 nan 8.290 nan 0.000 0.514 113 D N -0.123 120.295 120.400 0.030 0.000 2.393 113 D HA 0.569 5.209 4.640 -0.000 0.000 0.246 113 D C 0.565 176.888 176.300 0.037 0.000 1.275 113 D CA 0.255 54.285 54.000 0.050 0.000 0.979 113 D CB 1.495 42.333 40.800 0.063 0.000 1.101 113 D HN 0.312 nan 8.370 nan 0.000 0.505 114 V N 0.736 120.686 119.914 0.059 0.000 2.876 114 V HA 0.374 4.494 4.120 -0.000 0.000 0.312 114 V C -0.601 175.534 176.094 0.067 0.000 1.085 114 V CA -0.931 61.396 62.300 0.044 0.000 0.945 114 V CB 2.113 33.946 31.823 0.016 0.000 1.017 114 V HN 0.289 nan 8.190 nan 0.000 0.428 115 L N 4.342 125.589 121.223 0.041 0.000 2.313 115 L HA 0.709 5.049 4.340 -0.000 0.000 0.283 115 L C -0.929 175.937 176.870 -0.006 0.000 1.013 115 L CA -0.359 54.500 54.840 0.031 0.000 0.816 115 L CB 1.464 43.537 42.059 0.024 0.000 1.236 115 L HN 0.669 nan 8.230 nan 0.000 0.419 116 L N 5.396 126.601 121.223 -0.030 0.000 2.277 116 L HA 0.779 5.119 4.340 -0.000 0.000 0.284 116 L C 0.015 176.787 176.870 -0.163 0.000 1.028 116 L CA 0.125 54.889 54.840 -0.126 0.000 0.835 116 L CB 0.946 42.867 42.059 -0.230 0.000 1.215 116 L HN 0.684 nan 8.230 nan 0.000 0.425 117 G N 6.306 115.021 108.800 -0.141 0.000 2.368 117 G HA2 0.592 4.552 3.960 -0.000 0.000 0.320 117 G HA3 0.592 4.552 3.960 -0.000 0.000 0.320 117 G C -0.810 174.005 174.900 -0.142 0.000 1.158 117 G CA -0.478 44.548 45.100 -0.123 0.000 0.912 117 G HN 0.569 nan 8.290 nan 0.000 0.456 118 I N 1.638 122.125 120.570 -0.138 0.000 2.354 118 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 118 I C 0.003 176.116 176.117 -0.007 0.000 0.989 118 I CA -0.540 60.682 61.300 -0.130 0.000 1.188 118 I CB 2.105 40.019 38.000 -0.143 0.000 1.342 118 I HN 0.439 nan 8.210 nan 0.000 0.457 119 S N 3.015 118.736 115.700 0.035 0.000 2.706 119 S HA 0.166 4.636 4.470 -0.000 0.000 0.270 119 S C 0.717 175.380 174.600 0.105 0.000 1.163 119 S CA -0.395 57.851 58.200 0.077 0.000 1.042 119 S CB 1.076 64.311 63.200 0.059 0.000 1.079 119 S HN 0.827 nan 8.310 nan 0.000 0.474 120 T N 1.441 116.054 114.554 0.098 0.000 2.929 120 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 120 T C 1.675 176.377 174.700 0.003 0.000 1.085 120 T CA 1.717 63.843 62.100 0.044 0.000 1.125 120 T CB -0.370 68.486 68.868 -0.019 0.000 0.874 120 T HN 0.704 nan 8.240 nan 0.000 0.494 121 S N 0.040 115.749 115.700 0.015 0.000 2.499 121 S HA 0.488 4.958 4.470 -0.000 0.000 0.225 121 S C 2.020 176.624 174.600 0.006 0.000 1.050 121 S CA 0.513 58.711 58.200 -0.003 0.000 0.928 121 S CB -0.338 62.864 63.200 0.004 0.000 0.803 121 S HN 1.262 nan 8.310 nan 0.000 0.506 122 G N 1.746 110.560 108.800 0.024 0.000 2.157 122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 122 G C 0.479 175.395 174.900 0.027 0.000 0.982 122 G CA 0.279 45.393 45.100 0.024 0.000 0.650 122 G HN 0.493 nan 8.290 nan 0.000 0.527 123 N N 0.365 119.082 118.700 0.028 0.000 2.205 123 N HA 0.174 4.914 4.740 -0.000 0.000 0.201 123 N C 0.584 176.113 175.510 0.031 0.000 1.128 123 N CA 0.426 53.491 53.050 0.026 0.000 0.867 123 N CB 0.533 39.031 38.487 0.019 0.000 0.996 123 N HN 0.300 nan 8.380 nan 0.000 0.503 124 S N 1.109 116.835 115.700 0.044 0.000 2.506 124 S HA 0.161 4.631 4.470 -0.000 0.000 0.291 124 S C 1.452 176.083 174.600 0.052 0.000 1.230 124 S CA -0.214 58.019 58.200 0.055 0.000 1.107 124 S CB 0.997 64.254 63.200 0.094 0.000 0.942 124 S HN 0.358 nan 8.310 nan 0.000 0.502 125 A N 4.461 127.297 122.820 0.028 0.000 1.933 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 125 A C 2.047 179.646 177.584 0.026 0.000 1.175 125 A CA 1.748 53.797 52.037 0.020 0.000 0.628 125 A CB -0.583 18.416 19.000 -0.002 0.000 0.814 125 A HN 0.850 nan 8.150 nan 0.000 0.444 126 N N 0.294 118.998 118.700 0.007 0.000 2.244 126 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 126 N C 1.198 176.828 175.510 0.200 0.000 1.016 126 N CA 1.843 54.888 53.050 -0.010 0.000 0.866 126 N CB -0.942 37.354 38.487 -0.318 0.000 0.980 126 N HN 0.237 nan 8.380 nan 0.000 0.430 127 V N 1.017 121.081 119.914 0.250 0.000 2.488 127 V HA -0.013 4.107 4.120 -0.000 0.000 0.246 127 V C 2.353 178.529 176.094 0.137 0.000 1.046 127 V CA 0.876 63.325 62.300 0.250 0.000 1.053 127 V CB -0.469 31.459 31.823 0.175 0.000 0.679 127 V HN 0.225 nan 8.190 nan 0.000 0.458 128 I N -0.253 120.374 120.570 0.095 0.000 2.208 128 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 128 I C 2.534 178.690 176.117 0.065 0.000 1.097 128 I CA 1.636 62.974 61.300 0.064 0.000 1.363 128 I CB -0.414 37.613 38.000 0.046 0.000 1.051 128 I HN 0.247 nan 8.210 nan 0.000 0.413 129 K N 0.697 121.140 120.400 0.071 0.000 2.211 129 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 129 K C 2.205 178.859 176.600 0.091 0.000 1.050 129 K CA 1.212 57.539 56.287 0.066 0.000 0.945 129 K CB -0.105 32.427 32.500 0.054 0.000 0.732 129 K HN 0.317 nan 8.250 nan 0.000 0.451 130 A N 1.480 124.381 122.820 0.134 0.000 1.930 130 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 130 A C 2.055 179.693 177.584 0.091 0.000 1.175 130 A CA 1.011 53.136 52.037 0.147 0.000 0.627 130 A CB -0.422 18.697 19.000 0.199 0.000 0.815 130 A HN 0.142 nan 8.150 nan 0.000 0.443 131 I N -0.132 120.482 120.570 0.075 0.000 2.226 131 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 131 I C 2.950 179.092 176.117 0.041 0.000 1.100 131 I CA 1.045 62.374 61.300 0.047 0.000 1.374 131 I CB -0.395 37.626 38.000 0.035 0.000 1.057 131 I HN 0.341 nan 8.210 nan 0.000 0.413 132 A N 0.920 123.765 122.820 0.042 0.000 1.902 132 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 132 A C 2.566 180.171 177.584 0.035 0.000 1.181 132 A CA 1.859 53.916 52.037 0.034 0.000 0.623 132 A CB -0.829 18.191 19.000 0.032 0.000 0.818 132 A HN 0.433 nan 8.150 nan 0.000 0.443 133 A N -0.189 122.658 122.820 0.046 0.000 1.933 133 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 133 A C 2.470 180.077 177.584 0.038 0.000 1.175 133 A CA 2.091 54.155 52.037 0.044 0.000 0.628 133 A CB -0.911 18.126 19.000 0.061 0.000 0.814 133 A HN 1.037 nan 8.150 nan 0.000 0.444 134 A N -0.325 122.520 122.820 0.041 0.000 1.898 134 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 134 A C 2.175 179.773 177.584 0.024 0.000 1.181 134 A CA 1.390 53.447 52.037 0.034 0.000 0.620 134 A CB -0.417 18.604 19.000 0.035 0.000 0.819 134 A HN 0.391 nan 8.150 nan 0.000 0.442 135 R N -0.038 120.475 120.500 0.022 0.000 2.091 135 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 135 R C 1.802 178.110 176.300 0.014 0.000 1.136 135 R CA 1.749 57.858 56.100 0.016 0.000 0.959 135 R CB -0.918 29.391 30.300 0.015 0.000 0.856 135 R HN 0.689 nan 8.270 nan 0.000 0.437 136 E N 0.513 120.723 120.200 0.017 0.000 2.204 136 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 136 E C 1.292 177.899 176.600 0.011 0.000 0.989 136 E CA 0.867 57.276 56.400 0.013 0.000 0.824 136 E CB 0.197 29.906 29.700 0.015 0.000 0.756 136 E HN 0.045 nan 8.360 nan 0.000 0.477 137 K N -0.952 119.456 120.400 0.013 0.000 2.404 137 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 137 K C 0.778 177.384 176.600 0.009 0.000 1.023 137 K CA 0.702 56.995 56.287 0.010 0.000 1.094 137 K CB 0.862 33.369 32.500 0.011 0.000 0.841 137 K HN 0.230 nan 8.250 nan 0.000 0.523 138 G N 2.088 110.893 108.800 0.010 0.000 2.160 138 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 138 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 138 G C 0.050 174.955 174.900 0.008 0.000 1.022 138 G CA 0.289 45.393 45.100 0.007 0.000 0.741 138 G HN 0.223 nan 8.290 nan 0.000 0.508 139 M N -0.302 119.305 119.600 0.012 0.000 2.409 139 M HA 0.481 4.961 4.480 -0.000 0.000 0.329 139 M C 0.791 177.096 176.300 0.009 0.000 1.180 139 M CA -0.381 54.928 55.300 0.014 0.000 1.053 139 M CB 1.270 33.884 32.600 0.024 0.000 1.586 139 M HN 0.068 nan 8.290 nan 0.000 0.461 140 K N 0.753 121.156 120.400 0.003 0.000 2.090 140 K HA 0.630 4.950 4.320 -0.000 0.000 0.250 140 K C -1.169 175.431 176.600 -0.001 0.000 1.004 140 K CA -0.621 55.664 56.287 -0.004 0.000 0.919 140 K CB 1.266 33.757 32.500 -0.016 0.000 1.045 140 K HN 0.374 nan 8.250 nan 0.000 0.471 141 V N 3.096 123.006 119.914 -0.006 0.000 2.525 141 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 141 V C -0.694 175.388 176.094 -0.021 0.000 1.034 141 V CA -0.720 61.575 62.300 -0.009 0.000 0.863 141 V CB 1.411 33.233 31.823 -0.003 0.000 0.999 141 V HN 0.581 nan 8.190 nan 0.000 0.423 142 I N 4.482 125.031 120.570 -0.035 0.000 2.441 142 I HA 0.691 4.860 4.170 -0.000 0.000 0.295 142 I C 0.105 176.173 176.117 -0.082 0.000 0.994 142 I CA -0.224 61.044 61.300 -0.054 0.000 1.144 142 I CB 2.425 40.389 38.000 -0.062 0.000 1.314 142 I HN 0.751 nan 8.210 nan 0.000 0.445 143 T N 3.618 118.124 114.554 -0.081 0.000 2.900 143 T HA 0.687 5.036 4.350 -0.000 0.000 0.295 143 T C -0.904 173.707 174.700 -0.148 0.000 1.044 143 T CA -0.793 61.243 62.100 -0.107 0.000 0.995 143 T CB 1.872 70.704 68.868 -0.059 0.000 1.072 143 T HN 0.141 nan 8.240 nan 0.000 0.473 144 L N 3.281 124.357 121.223 -0.246 0.000 2.305 144 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 144 L C 0.741 177.444 176.870 -0.277 0.000 1.013 144 L CA 0.138 54.729 54.840 -0.415 0.000 0.819 144 L CB 1.358 42.927 42.059 -0.816 0.000 1.227 144 L HN 1.224 nan 8.230 nan 0.000 0.417 145 T N -0.223 114.321 114.554 -0.016 0.000 2.669 145 T HA 0.996 5.346 4.350 -0.000 0.000 0.283 145 T C -0.180 174.625 174.700 0.174 0.000 1.019 145 T CA -0.311 61.860 62.100 0.117 0.000 1.039 145 T CB 1.913 70.803 68.868 0.038 0.000 1.374 145 T HN 0.652 nan 8.240 nan 0.000 0.523 146 G N -1.234 107.580 108.800 0.023 0.000 2.782 146 G HA2 0.649 4.609 3.960 -0.000 0.000 0.304 146 G HA3 0.649 4.609 3.960 -0.000 0.000 0.304 146 G C -0.912 173.863 174.900 -0.207 0.000 1.315 146 G CA -0.573 44.472 45.100 -0.093 0.000 0.791 146 G HN 0.968 nan 8.290 nan 0.000 0.519 147 K N -1.509 118.604 120.400 -0.478 0.000 1.939 147 K HA -0.254 4.066 4.320 -0.000 0.000 0.165 147 K C 0.655 176.927 176.600 -0.545 0.000 1.508 147 K CA 1.967 57.750 56.287 -0.840 0.000 0.525 147 K CB -0.821 31.492 32.500 -0.313 0.000 0.615 147 K HN 0.722 nan 8.250 nan 0.000 0.888 148 D N 0.264 120.625 120.400 -0.065 0.000 2.342 148 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 148 D C 0.988 177.321 176.300 0.055 0.000 1.101 148 D CA 0.734 54.815 54.000 0.134 0.000 0.837 148 D CB 0.551 41.510 40.800 0.264 0.000 0.938 148 D HN 0.879 nan 8.370 nan 0.000 0.508 149 G N -0.688 108.114 108.800 0.004 0.000 2.194 149 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.236 149 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.236 149 G C 1.033 175.946 174.900 0.022 0.000 0.987 149 G CA 0.323 45.433 45.100 0.016 0.000 0.635 149 G HN 1.151 nan 8.290 nan 0.000 0.520 150 G N 0.347 109.164 108.800 0.029 0.000 2.574 150 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 150 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 150 G C 0.966 175.883 174.900 0.028 0.000 1.300 150 G CA 1.271 46.389 45.100 0.029 0.000 0.944 150 G HN 1.132 nan 8.290 nan 0.000 0.551 151 K N -0.399 120.016 120.400 0.025 0.000 2.209 151 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 151 K C 2.745 179.359 176.600 0.023 0.000 1.048 151 K CA 1.757 58.058 56.287 0.023 0.000 0.940 151 K CB -0.143 32.370 32.500 0.022 0.000 0.729 151 K HN 0.472 nan 8.250 nan 0.000 0.451 152 M N 0.938 120.552 119.600 0.024 0.000 2.557 152 M HA -0.002 4.478 4.480 -0.000 0.000 0.259 152 M C 0.644 176.956 176.300 0.020 0.000 1.086 152 M CA 0.102 55.415 55.300 0.022 0.000 1.096 152 M CB -0.034 32.579 32.600 0.021 0.000 1.424 152 M HN 0.023 nan 8.290 nan 0.000 0.488 153 A N 0.596 123.429 122.820 0.022 0.000 2.540 153 A HA 0.384 4.704 4.320 -0.000 0.000 0.239 153 A C 1.414 179.010 177.584 0.021 0.000 1.061 153 A CA 0.692 52.743 52.037 0.024 0.000 0.758 153 A CB -0.552 18.466 19.000 0.031 0.000 0.991 153 A HN 0.778 nan 8.150 nan 0.000 0.502 154 G N 1.338 110.149 108.800 0.019 0.000 2.179 154 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 154 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 154 G C 0.862 175.770 174.900 0.013 0.000 0.977 154 G CA 1.389 46.499 45.100 0.016 0.000 0.641 154 G HN 2.094 nan 8.290 nan 0.000 0.533 155 T N -2.791 111.771 114.554 0.013 0.000 3.023 155 T HA 0.725 5.075 4.350 -0.000 0.000 0.253 155 T C 1.020 175.725 174.700 0.009 0.000 1.038 155 T CA 1.347 63.455 62.100 0.012 0.000 0.962 155 T CB 0.721 69.599 68.868 0.015 0.000 1.018 155 T HN 1.610 nan 8.240 nan 0.000 0.521 156 A N 0.934 123.757 122.820 0.006 0.000 2.281 156 A HA 0.632 4.951 4.320 -0.000 0.000 0.329 156 A C 0.616 178.199 177.584 -0.001 0.000 1.122 156 A CA -0.592 51.444 52.037 -0.000 0.000 0.850 156 A CB 0.869 19.865 19.000 -0.006 0.000 1.207 156 A HN 0.138 nan 8.150 nan 0.000 0.495 157 D N -0.138 120.259 120.400 -0.005 0.000 2.162 157 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 157 D C 0.115 176.412 176.300 -0.005 0.000 0.964 157 D CA 1.625 55.622 54.000 -0.005 0.000 0.847 157 D CB 0.142 40.936 40.800 -0.009 0.000 0.988 157 D HN 0.488 nan 8.370 nan 0.000 0.480 158 I N 0.427 120.991 120.570 -0.009 0.000 2.582 158 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 158 I C -0.399 175.712 176.117 -0.009 0.000 1.066 158 I CA -0.652 60.645 61.300 -0.005 0.000 1.053 158 I CB 3.034 41.029 38.000 -0.008 0.000 1.241 158 I HN -0.275 nan 8.210 nan 0.000 0.421 159 E N 6.726 126.928 120.200 0.004 0.000 2.224 159 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 159 E C -1.535 175.080 176.600 0.025 0.000 0.878 159 E CA -0.630 55.773 56.400 0.004 0.000 0.759 159 E CB 1.987 31.694 29.700 0.012 0.000 1.164 159 E HN 0.522 nan 8.360 nan 0.000 0.414 160 I N 4.795 125.379 120.570 0.023 0.000 2.359 160 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 160 I C -0.060 176.129 176.117 0.119 0.000 1.018 160 I CA -0.479 60.876 61.300 0.091 0.000 1.173 160 I CB 1.194 39.241 38.000 0.078 0.000 1.326 160 I HN 0.286 nan 8.210 nan 0.000 0.462 161 R N 5.762 126.364 120.500 0.169 0.000 2.393 161 R HA 0.612 4.952 4.340 -0.000 0.000 0.310 161 R C -1.260 175.172 176.300 0.220 0.000 0.968 161 R CA -0.586 55.600 56.100 0.145 0.000 0.867 161 R CB 1.720 32.070 30.300 0.084 0.000 1.124 161 R HN 0.347 nan 8.270 nan 0.000 0.450 162 V N 7.022 127.007 119.914 0.117 0.000 2.406 162 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 162 V C -1.872 174.224 176.094 0.003 0.000 1.043 162 V CA -1.717 60.620 62.300 0.062 0.000 0.915 162 V CB 1.442 33.168 31.823 -0.161 0.000 0.988 162 V HN 0.779 nan 8.190 nan 0.000 0.466 163 P HA 0.119 nan 4.420 nan 0.000 0.232 163 P C -0.509 176.802 177.300 0.019 0.000 1.738 163 P CA 0.351 63.485 63.100 0.058 0.000 0.948 163 P CB -0.525 31.290 31.700 0.192 0.000 1.943 164 H N -0.599 118.290 119.070 -0.302 0.000 2.589 164 H HA 0.436 4.992 4.556 -0.000 0.000 0.351 164 H C -0.226 174.840 175.328 -0.438 0.000 1.074 164 H CA -0.718 55.221 56.048 -0.182 0.000 1.203 164 H CB 0.855 30.551 29.762 -0.110 0.000 1.558 164 H HN -0.104 nan 8.280 nan 0.000 0.522 165 F N 2.330 121.965 119.950 -0.525 0.000 2.678 165 F HA 0.339 4.866 4.527 -0.000 0.000 0.305 165 F C 1.563 177.138 175.800 -0.375 0.000 1.090 165 F CA 0.338 58.143 58.000 -0.325 0.000 1.272 165 F CB 0.709 39.590 39.000 -0.199 0.000 1.060 165 F HN 0.601 nan 8.300 nan 0.000 0.576 166 G N -0.734 107.729 108.800 -0.562 0.000 3.022 166 G HA2 0.214 4.174 3.960 -0.000 0.000 0.157 166 G HA3 0.214 4.174 3.960 -0.000 0.000 0.157 166 G C -0.770 174.166 174.900 0.060 0.000 1.468 166 G CA -0.331 44.669 45.100 -0.168 0.000 1.058 166 G HN -0.018 nan 8.290 nan 0.000 0.581 167 Y N -0.405 120.032 120.300 0.229 0.000 2.296 167 Y HA 0.380 4.930 4.550 -0.000 0.000 0.343 167 Y C 1.814 177.757 175.900 0.071 0.000 1.292 167 Y CA 0.265 58.430 58.100 0.108 0.000 1.490 167 Y CB 1.024 39.519 38.460 0.058 0.000 1.359 167 Y HN 0.377 nan 8.280 nan 0.000 0.599 168 A N 0.166 123.103 122.820 0.196 0.000 2.066 168 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 168 A C 1.679 179.238 177.584 -0.041 0.000 1.157 168 A CA 1.291 53.355 52.037 0.045 0.000 0.670 168 A CB -0.538 18.484 19.000 0.037 0.000 0.804 168 A HN 0.853 nan 8.150 nan 0.000 0.453 169 D N 0.128 120.514 120.400 -0.022 0.000 2.126 169 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 169 D C 2.019 178.210 176.300 -0.182 0.000 1.001 169 D CA 1.137 55.080 54.000 -0.095 0.000 0.841 169 D CB -0.183 40.563 40.800 -0.090 0.000 0.949 169 D HN 0.172 nan 8.370 nan 0.000 0.446 170 R N 0.091 120.424 120.500 -0.278 0.000 2.148 170 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 170 R C 2.479 178.549 176.300 -0.385 0.000 1.088 170 R CA 0.214 56.077 56.100 -0.396 0.000 0.985 170 R CB -0.611 29.224 30.300 -0.775 0.000 0.880 170 R HN 0.372 nan 8.270 nan 0.000 0.451 171 I N 0.743 121.093 120.570 -0.367 0.000 2.233 171 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 171 I C 2.755 178.504 176.117 -0.614 0.000 1.093 171 I CA 1.065 62.092 61.300 -0.455 0.000 1.380 171 I CB -0.370 37.399 38.000 -0.386 0.000 1.067 171 I HN 0.092 nan 8.210 nan 0.000 0.413 172 Q N 1.507 121.061 119.800 -0.409 0.000 2.124 172 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 172 Q C 1.885 177.747 176.000 -0.230 0.000 0.977 172 Q CA 1.759 57.383 55.803 -0.298 0.000 0.850 172 Q CB -0.025 28.626 28.738 -0.146 0.000 0.901 172 Q HN 0.559 nan 8.270 nan 0.000 0.429 173 E N 0.020 120.086 120.200 -0.225 0.000 2.110 173 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 173 E C 2.076 178.558 176.600 -0.195 0.000 0.988 173 E CA 1.054 57.348 56.400 -0.176 0.000 0.804 173 E CB 0.032 29.636 29.700 -0.160 0.000 0.745 173 E HN 0.347 nan 8.360 nan 0.000 0.458 174 I N 0.613 121.018 120.570 -0.276 0.000 2.252 174 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 174 I C 2.095 178.066 176.117 -0.243 0.000 1.102 174 I CA 1.618 62.723 61.300 -0.325 0.000 1.385 174 I CB -1.401 36.279 38.000 -0.532 0.000 1.064 174 I HN 0.267 nan 8.210 nan 0.000 0.414 175 H N 0.058 118.956 119.070 -0.288 0.000 2.353 175 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 175 H C 2.206 177.398 175.328 -0.227 0.000 1.103 175 H CA 1.358 57.262 56.048 -0.240 0.000 1.293 175 H CB 0.112 29.760 29.762 -0.189 0.000 1.372 175 H HN 0.168 nan 8.280 nan 0.000 0.501 176 I N 1.482 121.984 120.570 -0.113 0.000 2.493 176 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 176 I C 1.784 177.636 176.117 -0.441 0.000 1.160 176 I CA 1.310 62.447 61.300 -0.272 0.000 1.445 176 I CB -0.211 37.631 38.000 -0.264 0.000 1.086 176 I HN 0.060 nan 8.210 nan 0.000 0.433 177 K N -0.479 119.778 120.400 -0.237 0.000 2.057 177 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 177 K C 2.074 178.647 176.600 -0.044 0.000 1.050 177 K CA 1.520 57.741 56.287 -0.110 0.000 0.935 177 K CB -0.310 32.164 32.500 -0.043 0.000 0.715 177 K HN 0.215 nan 8.250 nan 0.000 0.439 178 V N 2.049 121.926 119.914 -0.063 0.000 2.287 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 178 V C 2.214 178.325 176.094 0.027 0.000 1.053 178 V CA 1.684 63.989 62.300 0.008 0.000 1.027 178 V CB -0.379 31.425 31.823 -0.033 0.000 0.646 178 V HN 0.270 nan 8.190 nan 0.000 0.447 179 I N -0.647 119.904 120.570 -0.032 0.000 2.127 179 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 179 I C 2.411 178.643 176.117 0.193 0.000 1.075 179 I CA 2.079 63.421 61.300 0.069 0.000 1.334 179 I CB -0.613 37.409 38.000 0.037 0.000 1.040 179 I HN 0.415 nan 8.210 nan 0.000 0.405 180 H N 0.418 119.574 119.070 0.143 0.000 2.352 180 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 180 H C 2.381 177.780 175.328 0.118 0.000 1.097 180 H CA 1.565 57.694 56.048 0.135 0.000 1.311 180 H CB -0.056 29.767 29.762 0.102 0.000 1.377 180 H HN 0.288 nan 8.280 nan 0.000 0.504 181 I N 0.556 121.264 120.570 0.231 0.000 2.208 181 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 181 I C 2.178 178.391 176.117 0.161 0.000 1.097 181 I CA 1.094 62.495 61.300 0.168 0.000 1.363 181 I CB -0.247 37.839 38.000 0.143 0.000 1.051 181 I HN 0.236 nan 8.210 nan 0.000 0.413 182 L N 0.286 121.616 121.223 0.178 0.000 2.131 182 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 182 L C 2.508 179.501 176.870 0.205 0.000 1.092 182 L CA 1.396 56.352 54.840 0.192 0.000 0.759 182 L CB -0.351 41.867 42.059 0.264 0.000 0.903 182 L HN 0.248 nan 8.230 nan 0.000 0.435 183 I N -0.966 119.735 120.570 0.218 0.000 2.202 183 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 183 I C 2.669 178.873 176.117 0.146 0.000 1.091 183 I CA 0.891 62.296 61.300 0.175 0.000 1.368 183 I CB -0.293 37.797 38.000 0.149 0.000 1.058 183 I HN 0.317 nan 8.210 nan 0.000 0.410 184 Q N 0.672 120.550 119.800 0.131 0.000 2.061 184 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 184 Q C 2.395 178.455 176.000 0.101 0.000 0.984 184 Q CA 1.666 57.530 55.803 0.102 0.000 0.846 184 Q CB -0.656 28.137 28.738 0.092 0.000 0.902 184 Q HN 0.542 nan 8.270 nan 0.000 0.421 185 L N -0.071 121.214 121.223 0.105 0.000 2.012 185 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 185 L C 2.491 179.412 176.870 0.086 0.000 1.073 185 L CA 1.008 55.901 54.840 0.087 0.000 0.748 185 L CB -0.560 41.548 42.059 0.081 0.000 0.891 185 L HN 0.147 nan 8.230 nan 0.000 0.431 186 I N -0.391 120.246 120.570 0.111 0.000 2.286 186 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 186 I C 2.552 178.746 176.117 0.130 0.000 1.115 186 I CA 1.218 62.583 61.300 0.108 0.000 1.392 186 I CB -0.222 37.877 38.000 0.166 0.000 1.065 186 I HN 0.270 nan 8.210 nan 0.000 0.418 187 E N 0.887 121.193 120.200 0.176 0.000 2.031 187 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 187 E C 2.165 178.838 176.600 0.123 0.000 0.994 187 E CA 1.290 57.811 56.400 0.203 0.000 0.800 187 E CB 0.022 29.809 29.700 0.144 0.000 0.752 187 E HN 0.394 nan 8.360 nan 0.000 0.447 188 K N 0.470 120.921 120.400 0.085 0.000 2.160 188 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 188 K C 2.048 178.673 176.600 0.042 0.000 1.047 188 K CA 1.047 57.369 56.287 0.058 0.000 0.930 188 K CB 0.018 32.547 32.500 0.049 0.000 0.720 188 K HN 0.074 nan 8.250 nan 0.000 0.450 189 E N 0.211 120.432 120.200 0.035 0.000 2.072 189 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 189 E C 1.931 178.529 176.600 -0.004 0.000 0.982 189 E CA 0.925 57.329 56.400 0.007 0.000 0.803 189 E CB 0.023 29.717 29.700 -0.011 0.000 0.755 189 E HN 0.276 nan 8.360 nan 0.000 0.453 190 M N 0.440 120.038 119.600 -0.004 0.000 2.394 190 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 190 M C 2.251 178.564 176.300 0.022 0.000 1.073 190 M CA 0.724 56.000 55.300 -0.041 0.000 1.111 190 M CB -0.692 31.799 32.600 -0.182 0.000 1.401 190 M HN 0.032 nan 8.290 nan 0.000 0.448 191 V N -2.586 117.356 119.914 0.048 0.000 3.608 191 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 191 V C 1.136 177.246 176.094 0.026 0.000 1.245 191 V CA 0.198 62.524 62.300 0.044 0.000 1.138 191 V CB -0.274 31.581 31.823 0.053 0.000 0.841 191 V HN 0.168 nan 8.190 nan 0.000 0.451 192 K N 0.000 120.411 120.400 0.018 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 192 K CA 0.000 56.294 56.287 0.011 0.000 0.838 192 K CB 0.000 32.506 32.500 0.009 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543