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 3lvy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKFTIHTIET APERVKETLR TVKKDNGGYI PNLIGLLANA PTALETYRTV DATA SEQUENCE GEINRRNSLT PTEREVVQIT AAVTNGCAFC VAGHTAFSIK QIQXAPDLLE DATA SEQUENCE ALRNATPIDD DPKLDTLAKF TIAVINTKGR VGDEAFADFL EVGYTPENAL DATA SEQUENCE DVVLGVSLAS LCNYANNXAD TPINPELQQY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 K N 0.118 120.487 120.400 -0.052 0.000 2.228 3 K HA 0.187 4.507 4.320 0.000 0.000 0.202 3 K C -0.499 175.828 176.600 -0.454 0.000 1.051 3 K CA 1.174 57.303 56.287 -0.264 0.000 0.960 3 K CB 0.100 32.400 32.500 -0.334 0.000 0.743 3 K HN 0.430 nan 8.250 nan 0.000 0.458 4 F N -0.137 119.787 119.950 -0.043 0.000 2.563 4 F HA 0.236 4.763 4.527 -0.000 0.000 0.316 4 F C 0.249 175.991 175.800 -0.097 0.000 1.076 4 F CA -1.048 56.915 58.000 -0.061 0.000 0.921 4 F CB 1.895 40.858 39.000 -0.061 0.000 1.209 4 F HN -0.360 nan 8.300 nan 0.000 0.462 5 T N 4.043 118.626 114.554 0.048 0.000 2.869 5 T HA 0.365 4.715 4.350 0.000 0.000 0.295 5 T C -0.016 174.564 174.700 -0.201 0.000 0.987 5 T CA -0.259 61.756 62.100 -0.141 0.000 1.109 5 T CB 0.351 69.021 68.868 -0.330 0.000 0.932 5 T HN 0.157 nan 8.240 nan 0.000 0.518 6 I N 4.619 125.093 120.570 -0.160 0.000 2.301 6 I HA 0.160 4.330 4.170 0.000 0.000 0.292 6 I C 0.851 176.877 176.117 -0.151 0.000 1.046 6 I CA -0.508 60.719 61.300 -0.122 0.000 1.282 6 I CB 0.124 38.097 38.000 -0.045 0.000 1.409 6 I HN 0.541 nan 8.210 nan 0.000 0.484 7 H N 4.515 123.592 119.070 0.011 0.000 2.629 7 H HA 0.213 4.769 4.556 0.000 0.000 0.357 7 H C 0.616 175.954 175.328 0.017 0.000 1.121 7 H CA 0.168 56.225 56.048 0.015 0.000 1.406 7 H CB 1.202 30.970 29.762 0.010 0.000 1.456 7 H HN 0.566 nan 8.280 nan 0.000 0.579 8 T N -1.027 113.629 114.554 0.170 0.000 2.923 8 T HA 0.293 4.643 4.350 0.000 0.000 0.281 8 T C 1.935 176.690 174.700 0.092 0.000 0.995 8 T CA -0.858 61.306 62.100 0.107 0.000 0.985 8 T CB 0.875 69.791 68.868 0.080 0.000 1.114 8 T HN 0.454 nan 8.240 nan 0.000 0.548 9 I N 0.828 121.432 120.570 0.057 0.000 2.151 9 I HA -0.216 3.954 4.170 0.000 0.000 0.243 9 I C 2.885 179.019 176.117 0.029 0.000 1.080 9 I CA 2.245 63.565 61.300 0.034 0.000 1.339 9 I CB -0.463 37.553 38.000 0.026 0.000 1.039 9 I HN 0.955 nan 8.210 nan 0.000 0.409 10 E N 0.791 121.015 120.200 0.041 0.000 2.110 10 E HA -0.264 4.086 4.350 0.000 0.000 0.193 10 E C 1.970 178.595 176.600 0.042 0.000 0.988 10 E CA 2.036 58.458 56.400 0.036 0.000 0.804 10 E CB -0.184 29.539 29.700 0.039 0.000 0.745 10 E HN 0.576 nan 8.360 nan 0.000 0.458 11 T N -1.884 112.721 114.554 0.084 0.000 3.065 11 T HA 0.431 4.781 4.350 0.000 0.000 0.252 11 T C 0.765 175.472 174.700 0.012 0.000 1.099 11 T CA 0.048 62.226 62.100 0.130 0.000 1.063 11 T CB 0.279 69.306 68.868 0.265 0.000 0.948 11 T HN 0.323 nan 8.240 nan 0.000 0.506 12 A N 2.590 125.353 122.820 -0.094 0.000 2.346 12 A HA 0.589 4.909 4.320 0.000 0.000 0.252 12 A C -2.405 175.020 177.584 -0.265 0.000 1.089 12 A CA -1.517 50.296 52.037 -0.373 0.000 0.797 12 A CB -0.319 18.574 19.000 -0.180 0.000 1.047 12 A HN 0.281 nan 8.150 nan 0.000 0.494 13 P HA 0.099 nan 4.420 nan 0.000 0.268 13 P C 0.567 177.813 177.300 -0.091 0.000 1.204 13 P CA 0.111 63.123 63.100 -0.147 0.000 0.768 13 P CB 0.669 32.294 31.700 -0.126 0.000 0.842 14 E N 4.690 124.854 120.200 -0.059 0.000 2.114 14 E HA -0.278 4.072 4.350 0.000 0.000 0.199 14 E C 1.596 178.176 176.600 -0.033 0.000 1.008 14 E CA 1.886 58.263 56.400 -0.038 0.000 0.810 14 E CB -0.322 29.362 29.700 -0.026 0.000 0.739 14 E HN 0.427 nan 8.360 nan 0.000 0.456 15 R N 0.401 120.882 120.500 -0.033 0.000 2.323 15 R HA -0.000 4.340 4.340 0.000 0.000 0.198 15 R C 1.509 177.794 176.300 -0.025 0.000 0.988 15 R CA 1.199 57.284 56.100 -0.025 0.000 1.041 15 R CB -0.217 30.071 30.300 -0.020 0.000 0.926 15 R HN 0.296 nan 8.270 nan 0.000 0.476 16 V N -3.168 116.725 119.914 -0.036 0.000 3.528 16 V HA 0.242 4.362 4.120 0.000 0.000 0.294 16 V C 1.505 177.583 176.094 -0.026 0.000 1.404 16 V CA -0.238 62.044 62.300 -0.030 0.000 1.065 16 V CB 0.287 32.089 31.823 -0.035 0.000 0.904 16 V HN 0.025 nan 8.190 nan 0.000 0.435 17 K N 0.975 121.358 120.400 -0.029 0.000 2.074 17 K HA -0.240 4.080 4.320 0.000 0.000 0.209 17 K C 2.085 178.680 176.600 -0.010 0.000 1.048 17 K CA 2.272 58.548 56.287 -0.019 0.000 0.926 17 K CB -0.082 32.408 32.500 -0.017 0.000 0.713 17 K HN 0.537 nan 8.250 nan 0.000 0.444 18 E N 0.377 120.571 120.200 -0.010 0.000 2.107 18 E HA -0.137 4.213 4.350 0.000 0.000 0.191 18 E C 1.957 178.553 176.600 -0.006 0.000 0.982 18 E CA 1.649 58.045 56.400 -0.006 0.000 0.809 18 E CB -0.267 29.429 29.700 -0.007 0.000 0.756 18 E HN 0.282 nan 8.360 nan 0.000 0.459 19 T N -0.493 114.057 114.554 -0.007 0.000 2.746 19 T HA -0.118 4.232 4.350 0.000 0.000 0.267 19 T C 1.900 176.599 174.700 -0.003 0.000 1.039 19 T CA 1.375 63.472 62.100 -0.004 0.000 1.142 19 T CB -0.291 68.576 68.868 -0.001 0.000 0.866 19 T HN 0.192 nan 8.240 nan 0.000 0.444 20 L N -0.000 121.222 121.223 -0.002 0.000 2.083 20 L HA -0.042 4.298 4.340 0.000 0.000 0.209 20 L C 3.197 180.066 176.870 -0.002 0.000 1.083 20 L CA 1.661 56.501 54.840 0.001 0.000 0.752 20 L CB -0.681 41.383 42.059 0.009 0.000 0.899 20 L HN 0.306 nan 8.230 nan 0.000 0.433 21 R N -0.427 120.072 120.500 -0.001 0.000 2.073 21 R HA -0.132 4.208 4.340 0.000 0.000 0.234 21 R C 2.350 178.647 176.300 -0.006 0.000 1.134 21 R CA 1.984 58.084 56.100 -0.000 0.000 0.952 21 R CB -0.592 29.709 30.300 0.001 0.000 0.850 21 R HN 0.295 nan 8.270 nan 0.000 0.433 22 T N 0.594 115.144 114.554 -0.007 0.000 2.746 22 T HA -0.110 4.240 4.350 0.000 0.000 0.267 22 T C 1.953 176.641 174.700 -0.019 0.000 1.039 22 T CA 1.374 63.468 62.100 -0.011 0.000 1.142 22 T CB -0.164 68.698 68.868 -0.010 0.000 0.866 22 T HN -0.004 nan 8.240 nan 0.000 0.444 23 V N 1.365 121.265 119.914 -0.023 0.000 2.343 23 V HA -0.183 3.937 4.120 0.000 0.000 0.247 23 V C 2.474 178.522 176.094 -0.076 0.000 1.051 23 V CA 1.733 64.007 62.300 -0.043 0.000 1.036 23 V CB -0.515 31.288 31.823 -0.034 0.000 0.654 23 V HN 0.426 nan 8.190 nan 0.000 0.451 24 K N 0.054 120.421 120.400 -0.056 0.000 2.057 24 K HA -0.207 4.113 4.320 0.000 0.000 0.207 24 K C 2.254 178.828 176.600 -0.043 0.000 1.049 24 K CA 1.585 57.837 56.287 -0.059 0.000 0.931 24 K CB -0.116 32.378 32.500 -0.010 0.000 0.714 24 K HN 0.365 nan 8.250 nan 0.000 0.440 25 K N 0.274 120.661 120.400 -0.022 0.000 2.057 25 K HA -0.120 4.200 4.320 0.000 0.000 0.206 25 K C 1.661 178.254 176.600 -0.012 0.000 1.050 25 K CA 1.598 57.880 56.287 -0.007 0.000 0.935 25 K CB -0.041 32.458 32.500 -0.001 0.000 0.715 25 K HN 0.209 nan 8.250 nan 0.000 0.439 26 D N 0.671 121.055 120.400 -0.025 0.000 2.218 26 D HA -0.123 4.517 4.640 0.000 0.000 0.204 26 D C 1.042 177.325 176.300 -0.029 0.000 0.976 26 D CA 0.975 54.963 54.000 -0.020 0.000 0.853 26 D CB -0.148 40.639 40.800 -0.022 0.000 0.939 26 D HN 0.182 nan 8.370 nan 0.000 0.481 27 N N -0.253 118.399 118.700 -0.080 0.000 2.268 27 N HA 0.113 4.853 4.740 0.000 0.000 0.204 27 N C 0.962 176.484 175.510 0.019 0.000 1.124 27 N CA 0.464 53.446 53.050 -0.114 0.000 0.838 27 N CB 1.312 39.513 38.487 -0.478 0.000 0.994 27 N HN 0.139 nan 8.380 nan 0.000 0.489 28 G N 0.606 109.428 108.800 0.037 0.000 2.160 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 28 G C 0.750 175.718 174.900 0.113 0.000 1.008 28 G CA 0.511 45.660 45.100 0.082 0.000 0.724 28 G HN 0.665 nan 8.290 nan 0.000 0.514 29 G N -2.157 106.700 108.800 0.096 0.000 2.164 29 G HA2 0.294 4.254 3.960 0.000 0.000 0.154 29 G HA3 0.294 4.254 3.960 0.000 0.000 0.154 29 G C 0.045 175.062 174.900 0.196 0.000 1.014 29 G CA 0.600 45.770 45.100 0.118 0.000 0.683 29 G HN 2.317 nan 8.290 nan 0.000 0.500 30 Y N -0.790 119.536 120.300 0.044 0.000 2.588 30 Y HA 0.816 5.366 4.550 -0.000 0.000 0.343 30 Y C -0.805 175.130 175.900 0.059 0.000 1.065 30 Y CA -2.122 56.008 58.100 0.051 0.000 1.038 30 Y CB 1.289 39.782 38.460 0.055 0.000 1.297 30 Y HN 0.063 nan 8.280 nan 0.000 0.467 31 I N 4.322 124.895 120.570 0.005 0.000 2.330 31 I HA 0.377 4.547 4.170 0.000 0.000 0.289 31 I C -2.430 173.723 176.117 0.060 0.000 1.001 31 I CA -2.338 58.919 61.300 -0.072 0.000 1.193 31 I CB 1.615 39.627 38.000 0.021 0.000 1.345 31 I HN 0.415 nan 8.210 nan 0.000 0.461 32 P HA 0.077 nan 4.420 nan 0.000 0.265 32 P C 0.049 177.457 177.300 0.180 0.000 1.193 32 P CA 0.206 63.480 63.100 0.291 0.000 0.765 32 P CB 0.444 32.315 31.700 0.284 0.000 0.823 33 N N 1.843 120.684 118.700 0.235 0.000 2.348 33 N HA -0.143 4.597 4.740 0.000 0.000 0.185 33 N C 1.547 176.849 175.510 -0.346 0.000 1.019 33 N CA 0.211 53.239 53.050 -0.037 0.000 0.880 33 N CB -0.303 38.217 38.487 0.054 0.000 0.965 33 N HN 0.423 nan 8.380 nan 0.000 0.437 34 L N 0.840 121.663 121.223 -0.667 0.000 2.265 34 L HA -0.135 4.205 4.340 0.000 0.000 0.215 34 L C 1.385 178.012 176.870 -0.405 0.000 1.117 34 L CA 1.088 55.514 54.840 -0.690 0.000 0.782 34 L CB -0.082 41.523 42.059 -0.757 0.000 0.914 34 L HN 0.248 nan 8.230 nan 0.000 0.441 35 I N -0.646 119.792 120.570 -0.220 0.000 2.494 35 I HA -0.022 4.148 4.170 0.000 0.000 0.250 35 I C 2.645 178.718 176.117 -0.074 0.000 1.112 35 I CA 1.184 62.416 61.300 -0.114 0.000 1.438 35 I CB -1.822 36.162 38.000 -0.028 0.000 1.111 35 I HN 0.170 nan 8.210 nan 0.000 0.431 36 G N 1.099 109.865 108.800 -0.057 0.000 2.443 36 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 36 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 36 G C 1.716 176.602 174.900 -0.024 0.000 1.131 36 G CA 0.495 45.595 45.100 0.000 0.000 0.775 36 G HN 0.305 nan 8.290 nan 0.000 0.547 37 L N 0.359 121.501 121.223 -0.134 0.000 2.023 37 L HA 0.212 4.552 4.340 0.000 0.000 0.205 37 L C 2.608 179.376 176.870 -0.169 0.000 1.073 37 L CA 1.314 56.035 54.840 -0.199 0.000 0.745 37 L CB -0.506 41.341 42.059 -0.352 0.000 0.900 37 L HN 0.156 nan 8.230 nan 0.000 0.435 38 L N -0.065 121.045 121.223 -0.188 0.000 2.191 38 L HA -0.167 4.173 4.340 0.000 0.000 0.212 38 L C 2.673 179.520 176.870 -0.037 0.000 1.103 38 L CA 0.950 55.706 54.840 -0.139 0.000 0.769 38 L CB -1.037 40.926 42.059 -0.159 0.000 0.908 38 L HN 0.431 nan 8.230 nan 0.000 0.438 39 A N 0.329 123.153 122.820 0.007 0.000 2.093 39 A HA -0.251 4.069 4.320 0.000 0.000 0.222 39 A C 2.007 179.628 177.584 0.062 0.000 1.162 39 A CA 1.832 53.891 52.037 0.036 0.000 0.655 39 A CB -0.635 18.405 19.000 0.066 0.000 0.805 39 A HN 0.519 nan 8.150 nan 0.000 0.461 40 N N -0.036 118.761 118.700 0.162 0.000 2.289 40 N HA -0.042 4.698 4.740 0.000 0.000 0.184 40 N C 0.571 176.138 175.510 0.094 0.000 1.016 40 N CA 1.223 54.390 53.050 0.194 0.000 0.872 40 N CB -0.171 38.469 38.487 0.256 0.000 0.973 40 N HN 0.468 nan 8.380 nan 0.000 0.433 41 A N 0.847 123.697 122.820 0.050 0.000 2.586 41 A HA 0.447 4.767 4.320 0.000 0.000 0.320 41 A C -1.848 175.743 177.584 0.011 0.000 1.281 41 A CA -1.301 50.755 52.037 0.032 0.000 0.775 41 A CB 1.253 20.274 19.000 0.036 0.000 1.122 41 A HN -0.151 nan 8.150 nan 0.000 0.470 42 P HA -0.238 nan 4.420 nan 0.000 0.218 42 P C 1.773 179.075 177.300 0.003 0.000 1.152 42 P CA 2.600 65.698 63.100 -0.004 0.000 0.857 42 P CB 0.078 31.771 31.700 -0.012 0.000 0.787 43 T N -3.204 111.353 114.554 0.006 0.000 2.915 43 T HA -0.015 4.335 4.350 0.000 0.000 0.269 43 T C 1.877 176.585 174.700 0.013 0.000 1.071 43 T CA 1.137 63.242 62.100 0.008 0.000 1.132 43 T CB -0.968 67.904 68.868 0.008 0.000 0.878 43 T HN 0.024 nan 8.240 nan 0.000 0.479 44 A N 1.540 124.367 122.820 0.011 0.000 1.898 44 A HA 0.243 4.563 4.320 0.000 0.000 0.214 44 A C 2.251 179.853 177.584 0.029 0.000 1.183 44 A CA 1.116 53.159 52.037 0.010 0.000 0.622 44 A CB -0.788 18.204 19.000 -0.013 0.000 0.824 44 A HN 0.429 nan 8.150 nan 0.000 0.444 45 L N 0.477 121.713 121.223 0.021 0.000 2.042 45 L HA -0.180 4.160 4.340 0.000 0.000 0.210 45 L C 2.277 179.196 176.870 0.082 0.000 1.076 45 L CA 2.851 57.722 54.840 0.052 0.000 0.749 45 L CB -0.622 41.451 42.059 0.022 0.000 0.893 45 L HN 0.625 nan 8.230 nan 0.000 0.432 46 E N -1.327 118.897 120.200 0.040 0.000 2.072 46 E HA -0.210 4.140 4.350 0.000 0.000 0.191 46 E C 1.848 178.460 176.600 0.020 0.000 0.985 46 E CA 1.683 58.097 56.400 0.023 0.000 0.801 46 E CB -0.164 29.541 29.700 0.008 0.000 0.750 46 E HN 0.577 nan 8.360 nan 0.000 0.452 47 T N 0.240 114.812 114.554 0.029 0.000 2.684 47 T HA -0.218 4.132 4.350 0.000 0.000 0.267 47 T C 1.456 176.175 174.700 0.032 0.000 1.036 47 T CA 1.537 63.650 62.100 0.021 0.000 1.148 47 T CB -0.603 68.280 68.868 0.024 0.000 0.863 47 T HN 0.369 nan 8.240 nan 0.000 0.436 48 Y N 2.343 122.616 120.300 -0.045 0.000 2.128 48 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 48 Y C 2.466 178.339 175.900 -0.046 0.000 1.154 48 Y CA 1.357 59.428 58.100 -0.049 0.000 1.149 48 Y CB -0.242 38.184 38.460 -0.056 0.000 0.976 48 Y HN 0.032 nan 8.280 nan 0.000 0.505 49 R N -0.901 119.507 120.500 -0.154 0.000 2.066 49 R HA -0.115 4.225 4.340 0.000 0.000 0.232 49 R C 2.204 178.395 176.300 -0.182 0.000 1.131 49 R CA 1.897 57.864 56.100 -0.222 0.000 0.955 49 R CB -0.783 29.476 30.300 -0.069 0.000 0.851 49 R HN 0.303 nan 8.270 nan 0.000 0.432 50 T N 0.897 115.388 114.554 -0.106 0.000 2.708 50 T HA -0.089 4.261 4.350 0.000 0.000 0.266 50 T C 2.040 176.681 174.700 -0.098 0.000 1.037 50 T CA 1.348 63.399 62.100 -0.082 0.000 1.146 50 T CB -0.149 68.692 68.868 -0.046 0.000 0.865 50 T HN -0.009 nan 8.240 nan 0.000 0.435 51 V N 1.417 121.267 119.914 -0.107 0.000 2.358 51 V HA -0.063 4.057 4.120 0.000 0.000 0.246 51 V C 2.894 178.902 176.094 -0.144 0.000 1.047 51 V CA 1.807 64.047 62.300 -0.100 0.000 1.035 51 V CB -1.461 30.319 31.823 -0.072 0.000 0.658 51 V HN 0.592 nan 8.190 nan 0.000 0.452 52 G N -0.316 108.336 108.800 -0.247 0.000 2.513 52 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 52 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 52 G C 1.589 176.381 174.900 -0.179 0.000 1.160 52 G CA 1.134 46.067 45.100 -0.278 0.000 0.767 52 G HN 0.488 nan 8.290 nan 0.000 0.571 53 E N 0.523 120.632 120.200 -0.151 0.000 2.106 53 E HA -0.058 4.292 4.350 0.000 0.000 0.192 53 E C 2.642 179.202 176.600 -0.067 0.000 0.984 53 E CA 0.605 56.948 56.400 -0.096 0.000 0.806 53 E CB -0.187 29.465 29.700 -0.078 0.000 0.750 53 E HN 0.559 nan 8.360 nan 0.000 0.458 54 I N 0.989 121.519 120.570 -0.066 0.000 2.286 54 I HA -0.233 3.937 4.170 0.000 0.000 0.245 54 I C 2.433 178.526 176.117 -0.040 0.000 1.104 54 I CA 1.111 62.385 61.300 -0.044 0.000 1.397 54 I CB -0.406 37.571 38.000 -0.039 0.000 1.072 54 I HN 0.086 nan 8.210 nan 0.000 0.417 55 N N 1.443 120.110 118.700 -0.055 0.000 2.166 55 N HA -0.169 4.571 4.740 0.000 0.000 0.186 55 N C 1.797 177.287 175.510 -0.033 0.000 1.019 55 N CA 1.341 54.364 53.050 -0.045 0.000 0.856 55 N CB -0.074 38.375 38.487 -0.063 0.000 0.993 55 N HN 0.136 nan 8.380 nan 0.000 0.426 56 R N -0.150 120.323 120.500 -0.045 0.000 2.339 56 R HA 0.044 4.384 4.340 0.000 0.000 0.199 56 R C 0.432 176.732 176.300 0.001 0.000 1.018 56 R CA 0.552 56.641 56.100 -0.018 0.000 1.036 56 R CB -0.015 30.270 30.300 -0.025 0.000 0.899 56 R HN 0.447 nan 8.270 nan 0.000 0.473 57 R N -0.216 120.281 120.500 -0.005 0.000 2.659 57 R HA 0.115 4.455 4.340 0.000 0.000 0.418 57 R C -0.262 176.042 176.300 0.007 0.000 1.076 57 R CA -0.507 55.596 56.100 0.004 0.000 1.093 57 R CB -0.103 30.197 30.300 0.000 0.000 1.400 57 R HN 0.010 nan 8.270 nan 0.000 0.583 58 N N 0.950 119.655 118.700 0.008 0.000 2.381 58 N HA -0.054 4.686 4.740 0.000 0.000 0.289 58 N C 0.761 176.285 175.510 0.024 0.000 1.288 58 N CA -0.017 53.041 53.050 0.014 0.000 0.960 58 N CB 0.243 38.737 38.487 0.011 0.000 1.116 58 N HN 0.074 nan 8.380 nan 0.000 0.557 59 S N -1.880 113.839 115.700 0.032 0.000 2.603 59 S HA 0.190 4.660 4.470 0.000 0.000 0.220 59 S C 0.627 175.259 174.600 0.054 0.000 0.967 59 S CA -0.426 57.798 58.200 0.040 0.000 0.920 59 S CB -0.806 62.422 63.200 0.047 0.000 0.773 59 S HN 0.416 nan 8.310 nan 0.000 0.529 60 L N 2.112 123.367 121.223 0.053 0.000 2.375 60 L HA 0.465 4.805 4.340 0.000 0.000 0.268 60 L C 0.925 177.833 176.870 0.062 0.000 1.058 60 L CA -0.911 53.971 54.840 0.069 0.000 0.803 60 L CB 1.268 43.358 42.059 0.052 0.000 1.212 60 L HN 0.188 nan 8.230 nan 0.000 0.451 61 T N -2.449 112.149 114.554 0.073 0.000 2.788 61 T HA 0.215 4.565 4.350 0.000 0.000 0.287 61 T C -2.003 172.739 174.700 0.071 0.000 1.007 61 T CA -1.533 60.605 62.100 0.062 0.000 1.005 61 T CB 1.016 69.919 68.868 0.058 0.000 1.012 61 T HN 0.334 nan 8.240 nan 0.000 0.530 62 P HA -0.043 nan 4.420 nan 0.000 0.216 62 P C 1.661 179.033 177.300 0.120 0.000 1.150 62 P CA 1.078 64.245 63.100 0.112 0.000 0.837 62 P CB -0.271 31.494 31.700 0.107 0.000 0.786 63 T N -0.188 114.419 114.554 0.088 0.000 2.708 63 T HA -0.163 4.187 4.350 0.000 0.000 0.266 63 T C 1.612 176.364 174.700 0.087 0.000 1.037 63 T CA 1.424 63.575 62.100 0.084 0.000 1.146 63 T CB -0.753 68.150 68.868 0.059 0.000 0.865 63 T HN 0.324 nan 8.240 nan 0.000 0.435 64 E N 0.702 120.953 120.200 0.084 0.000 2.118 64 E HA -0.128 4.222 4.350 0.000 0.000 0.195 64 E C 2.511 179.143 176.600 0.054 0.000 0.992 64 E CA 0.848 57.295 56.400 0.079 0.000 0.804 64 E CB -0.114 29.648 29.700 0.103 0.000 0.741 64 E HN 0.396 nan 8.360 nan 0.000 0.458 65 R N 0.556 121.092 120.500 0.060 0.000 2.092 65 R HA -0.095 4.245 4.340 0.000 0.000 0.231 65 R C 2.105 178.423 176.300 0.030 0.000 1.119 65 R CA 0.893 57.015 56.100 0.037 0.000 0.970 65 R CB 0.022 30.349 30.300 0.044 0.000 0.864 65 R HN 0.085 nan 8.270 nan 0.000 0.440 66 E N 0.344 120.594 120.200 0.083 0.000 2.152 66 E HA -0.087 4.263 4.350 0.000 0.000 0.192 66 E C 2.171 178.795 176.600 0.039 0.000 0.983 66 E CA 0.685 57.140 56.400 0.092 0.000 0.818 66 E CB -0.197 29.622 29.700 0.198 0.000 0.758 66 E HN 0.088 nan 8.360 nan 0.000 0.467 67 V N 1.173 121.115 119.914 0.047 0.000 2.282 67 V HA -0.269 3.851 4.120 0.000 0.000 0.249 67 V C 2.543 178.640 176.094 0.005 0.000 1.057 67 V CA 1.678 63.999 62.300 0.035 0.000 1.032 67 V CB -0.642 31.211 31.823 0.049 0.000 0.645 67 V HN 0.075 nan 8.190 nan 0.000 0.447 68 V N -0.725 119.184 119.914 -0.009 0.000 2.295 68 V HA -0.249 3.871 4.120 0.000 0.000 0.246 68 V C 2.573 178.617 176.094 -0.084 0.000 1.049 68 V CA 1.816 64.096 62.300 -0.032 0.000 1.024 68 V CB -0.692 31.113 31.823 -0.029 0.000 0.648 68 V HN 0.508 nan 8.190 nan 0.000 0.447 69 Q N -0.402 119.308 119.800 -0.151 0.000 2.084 69 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 69 Q C 2.210 178.046 176.000 -0.273 0.000 0.978 69 Q CA 1.792 57.397 55.803 -0.329 0.000 0.844 69 Q CB -0.376 27.926 28.738 -0.727 0.000 0.898 69 Q HN 0.604 nan 8.270 nan 0.000 0.426 70 I N 0.156 120.636 120.570 -0.150 0.000 2.286 70 I HA -0.203 3.967 4.170 0.000 0.000 0.245 70 I C 2.055 178.159 176.117 -0.021 0.000 1.104 70 I CA 1.114 62.384 61.300 -0.050 0.000 1.397 70 I CB -0.370 37.644 38.000 0.024 0.000 1.072 70 I HN 0.143 nan 8.210 nan 0.000 0.417 71 T N 0.926 115.469 114.554 -0.019 0.000 2.746 71 T HA -0.139 4.211 4.350 0.000 0.000 0.267 71 T C 2.051 176.746 174.700 -0.008 0.000 1.039 71 T CA 1.488 63.587 62.100 -0.002 0.000 1.142 71 T CB -0.227 68.644 68.868 0.005 0.000 0.866 71 T HN 0.464 nan 8.240 nan 0.000 0.444 72 A N 1.354 124.156 122.820 -0.030 0.000 1.898 72 A HA 0.215 4.535 4.320 0.000 0.000 0.216 72 A C 2.636 180.222 177.584 0.004 0.000 1.181 72 A CA 1.718 53.742 52.037 -0.022 0.000 0.620 72 A CB -1.064 17.907 19.000 -0.048 0.000 0.819 72 A HN 0.494 nan 8.150 nan 0.000 0.442 73 A N -0.505 122.312 122.820 -0.005 0.000 1.933 73 A HA 0.022 4.342 4.320 0.000 0.000 0.218 73 A C 2.222 179.837 177.584 0.051 0.000 1.175 73 A CA 1.755 53.816 52.037 0.040 0.000 0.628 73 A CB -0.876 18.159 19.000 0.058 0.000 0.814 73 A HN 0.366 nan 8.150 nan 0.000 0.444 74 V N -0.302 119.634 119.914 0.037 0.000 2.261 74 V HA -0.235 3.885 4.120 0.000 0.000 0.246 74 V C 2.736 178.851 176.094 0.035 0.000 1.047 74 V CA 2.521 64.843 62.300 0.038 0.000 1.015 74 V CB -1.381 30.461 31.823 0.031 0.000 0.642 74 V HN 0.591 nan 8.190 nan 0.000 0.446 75 T N 0.310 114.881 114.554 0.029 0.000 2.788 75 T HA -0.146 4.204 4.350 0.000 0.000 0.268 75 T C 1.592 176.316 174.700 0.039 0.000 1.044 75 T CA 1.477 63.593 62.100 0.027 0.000 1.139 75 T CB -0.339 68.540 68.868 0.017 0.000 0.867 75 T HN 0.391 nan 8.240 nan 0.000 0.454 76 N N 0.477 119.213 118.700 0.060 0.000 2.398 76 N HA 0.140 4.880 4.740 0.000 0.000 0.188 76 N C 1.254 176.805 175.510 0.067 0.000 1.122 76 N CA 0.529 53.634 53.050 0.090 0.000 0.866 76 N CB 0.106 38.694 38.487 0.168 0.000 0.970 76 N HN 0.531 nan 8.380 nan 0.000 0.462 77 G N 1.101 109.933 108.800 0.054 0.000 2.273 77 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 77 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 77 G C 0.006 174.944 174.900 0.063 0.000 1.047 77 G CA 0.352 45.480 45.100 0.047 0.000 0.869 77 G HN 0.478 nan 8.290 nan 0.000 0.502 78 C N 0.650 120.000 119.300 0.084 0.000 2.239 78 C HA 0.788 5.248 4.460 0.000 0.000 0.323 78 C C 1.838 176.901 174.990 0.123 0.000 1.205 78 C CA 0.326 59.409 59.018 0.108 0.000 1.584 78 C CB 0.115 27.932 27.740 0.129 0.000 2.201 78 C HN 1.138 nan 8.230 nan 0.000 0.475 79 A N 4.574 127.466 122.820 0.121 0.000 1.897 79 A HA -0.025 4.295 4.320 0.000 0.000 0.215 79 A C 1.727 179.387 177.584 0.127 0.000 1.181 79 A CA 1.358 53.459 52.037 0.106 0.000 0.620 79 A CB -0.730 18.322 19.000 0.088 0.000 0.821 79 A HN 0.959 nan 8.150 nan 0.000 0.443 80 F N 0.289 120.270 119.950 0.052 0.000 2.095 80 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 80 F C 2.442 178.288 175.800 0.077 0.000 1.104 80 F CA 2.036 60.069 58.000 0.054 0.000 1.232 80 F CB -0.326 38.690 39.000 0.027 0.000 0.987 80 F HN 0.295 nan 8.300 nan 0.000 0.475 81 C N -0.697 118.823 119.300 0.366 0.000 2.450 81 C HA -0.080 4.380 4.460 0.000 0.000 0.279 81 C C 2.763 177.905 174.990 0.253 0.000 1.335 81 C CA 0.814 60.040 59.018 0.348 0.000 1.749 81 C CB -0.979 26.948 27.740 0.312 0.000 1.963 81 C HN 0.401 nan 8.230 nan 0.000 0.501 82 V N 1.499 121.504 119.914 0.153 0.000 2.295 82 V HA -0.227 3.893 4.120 0.000 0.000 0.246 82 V C 2.719 178.863 176.094 0.084 0.000 1.049 82 V CA 2.326 64.694 62.300 0.114 0.000 1.024 82 V CB -1.271 30.601 31.823 0.082 0.000 0.648 82 V HN 0.588 nan 8.190 nan 0.000 0.447 83 A N 0.477 123.307 122.820 0.016 0.000 1.902 83 A HA -0.064 4.256 4.320 0.000 0.000 0.217 83 A C 2.410 179.946 177.584 -0.080 0.000 1.181 83 A CA 1.929 53.956 52.037 -0.017 0.000 0.623 83 A CB -1.194 17.740 19.000 -0.110 0.000 0.818 83 A HN 0.528 nan 8.150 nan 0.000 0.443 84 G N -1.522 107.199 108.800 -0.131 0.000 2.404 84 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 84 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 84 G C 1.504 176.322 174.900 -0.137 0.000 1.174 84 G CA 0.999 46.019 45.100 -0.133 0.000 0.780 84 G HN 0.698 nan 8.290 nan 0.000 0.537 85 H N 0.136 119.221 119.070 0.025 0.000 2.470 85 H HA 0.004 4.560 4.556 0.000 0.000 0.289 85 H C 2.794 178.146 175.328 0.039 0.000 1.033 85 H CA 1.396 57.478 56.048 0.057 0.000 1.331 85 H CB -0.009 29.786 29.762 0.054 0.000 1.414 85 H HN 0.262 nan 8.280 nan 0.000 0.545 86 T N 0.928 115.519 114.554 0.062 0.000 2.708 86 T HA -0.102 4.248 4.350 0.000 0.000 0.266 86 T C 2.388 176.931 174.700 -0.262 0.000 1.037 86 T CA 1.093 63.181 62.100 -0.021 0.000 1.146 86 T CB -0.307 68.584 68.868 0.039 0.000 0.865 86 T HN 0.426 nan 8.240 nan 0.000 0.435 87 A N 1.181 123.660 122.820 -0.568 0.000 1.883 87 A HA -0.103 4.217 4.320 0.000 0.000 0.217 87 A C 2.048 179.428 177.584 -0.340 0.000 1.186 87 A CA 1.720 53.188 52.037 -0.948 0.000 0.624 87 A CB -1.092 17.448 19.000 -0.767 0.000 0.822 87 A HN 0.519 nan 8.150 nan 0.000 0.444 88 F N 1.147 120.941 119.950 -0.260 0.000 2.134 88 F HA -0.138 4.389 4.527 0.000 0.000 0.299 88 F C 2.524 178.273 175.800 -0.085 0.000 1.097 88 F CA 1.902 59.817 58.000 -0.142 0.000 1.264 88 F CB -0.211 38.717 39.000 -0.120 0.000 1.001 88 F HN 0.192 nan 8.300 nan 0.000 0.479 89 S N 0.825 116.550 115.700 0.041 0.000 2.399 89 S HA -0.134 4.336 4.470 0.000 0.000 0.231 89 S C 2.051 176.581 174.600 -0.116 0.000 1.022 89 S CA 1.520 59.704 58.200 -0.028 0.000 0.983 89 S CB -0.402 62.845 63.200 0.079 0.000 0.803 89 S HN 0.401 nan 8.310 nan 0.000 0.480 90 I N 0.923 121.419 120.570 -0.123 0.000 2.235 90 I HA -0.141 4.029 4.170 0.000 0.000 0.241 90 I C 2.410 178.457 176.117 -0.116 0.000 1.085 90 I CA 1.109 62.360 61.300 -0.082 0.000 1.378 90 I CB -0.194 37.792 38.000 -0.024 0.000 1.076 90 I HN 0.169 nan 8.210 nan 0.000 0.415 91 K N 0.264 120.564 120.400 -0.166 0.000 1.973 91 K HA -0.234 4.086 4.320 0.000 0.000 0.210 91 K C 2.168 178.629 176.600 -0.231 0.000 1.045 91 K CA 1.641 57.836 56.287 -0.154 0.000 0.937 91 K CB -0.218 32.212 32.500 -0.116 0.000 0.721 91 K HN 0.102 nan 8.250 nan 0.000 0.438 92 Q N 1.028 120.563 119.800 -0.442 0.000 1.994 92 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 92 Q C 1.750 177.539 176.000 -0.352 0.000 0.976 92 Q CA 1.582 57.085 55.803 -0.500 0.000 0.828 92 Q CB 0.007 28.138 28.738 -1.012 0.000 0.894 92 Q HN 0.221 nan 8.270 nan 0.000 0.432 93 I N 0.637 120.985 120.570 -0.371 0.000 3.059 93 I HA -0.096 4.074 4.170 0.000 0.000 0.270 93 I C 0.082 176.136 176.117 -0.105 0.000 1.238 93 I CA 0.188 61.379 61.300 -0.183 0.000 1.478 93 I CB -0.129 37.806 38.000 -0.109 0.000 1.097 93 I HN 0.249 nan 8.210 nan 0.000 0.455 97 P HA -0.102 nan 4.420 nan 0.000 0.215 97 P C 0.623 177.939 177.300 0.026 0.000 1.153 97 P CA 1.664 64.779 63.100 0.025 0.000 0.853 97 P CB 0.247 31.960 31.700 0.021 0.000 0.788 98 D N -1.105 119.308 120.400 0.022 0.000 2.144 98 D HA -0.125 4.515 4.640 0.000 0.000 0.199 98 D C 1.817 178.133 176.300 0.027 0.000 0.984 98 D CA 0.757 54.771 54.000 0.022 0.000 0.834 98 D CB -0.811 40.001 40.800 0.019 0.000 0.955 98 D HN 0.042 nan 8.370 nan 0.000 0.465 99 L N 0.486 121.725 121.223 0.028 0.000 2.005 99 L HA -0.037 4.303 4.340 0.000 0.000 0.207 99 L C 2.037 178.929 176.870 0.037 0.000 1.072 99 L CA 1.413 56.272 54.840 0.033 0.000 0.744 99 L CB -0.793 41.285 42.059 0.032 0.000 0.895 99 L HN 0.062 nan 8.230 nan 0.000 0.433 100 L N -0.243 121.003 121.223 0.038 0.000 2.046 100 L HA -0.247 4.093 4.340 0.000 0.000 0.208 100 L C 2.608 179.505 176.870 0.045 0.000 1.077 100 L CA 2.145 57.012 54.840 0.045 0.000 0.747 100 L CB -0.386 41.700 42.059 0.045 0.000 0.896 100 L HN 0.618 nan 8.230 nan 0.000 0.432 101 E N -0.015 120.209 120.200 0.040 0.000 2.077 101 E HA -0.238 4.112 4.350 0.000 0.000 0.193 101 E C 2.023 178.644 176.600 0.035 0.000 0.989 101 E CA 1.284 57.707 56.400 0.037 0.000 0.800 101 E CB -0.109 29.610 29.700 0.031 0.000 0.746 101 E HN 0.492 nan 8.360 nan 0.000 0.452 102 A N 1.451 124.291 122.820 0.034 0.000 1.902 102 A HA -0.113 4.207 4.320 0.000 0.000 0.217 102 A C 2.297 179.903 177.584 0.036 0.000 1.181 102 A CA 1.312 53.370 52.037 0.033 0.000 0.623 102 A CB -0.717 18.302 19.000 0.033 0.000 0.818 102 A HN 0.334 nan 8.150 nan 0.000 0.443 103 L N -1.094 120.153 121.223 0.040 0.000 1.989 103 L HA -0.229 4.111 4.340 0.000 0.000 0.211 103 L C 2.803 179.697 176.870 0.040 0.000 1.071 103 L CA 1.815 56.679 54.840 0.041 0.000 0.749 103 L CB -0.506 41.580 42.059 0.045 0.000 0.890 103 L HN 0.323 nan 8.230 nan 0.000 0.431 104 R N 0.060 120.586 120.500 0.044 0.000 2.200 104 R HA -0.136 4.204 4.340 0.000 0.000 0.234 104 R C 1.253 177.576 176.300 0.039 0.000 1.127 104 R CA 1.534 57.661 56.100 0.046 0.000 0.989 104 R CB -0.311 30.020 30.300 0.052 0.000 0.869 104 R HN 0.522 nan 8.270 nan 0.000 0.459 105 N N -0.809 117.912 118.700 0.035 0.000 2.184 105 N HA 0.207 4.947 4.740 0.000 0.000 0.206 105 N C -0.162 175.364 175.510 0.028 0.000 1.151 105 N CA 0.474 53.542 53.050 0.030 0.000 0.878 105 N CB 1.344 39.847 38.487 0.027 0.000 1.014 105 N HN 0.085 nan 8.380 nan 0.000 0.512 106 A N 0.726 123.564 122.820 0.030 0.000 2.832 106 A HA -0.217 4.103 4.320 0.000 0.000 0.280 106 A C 0.842 178.443 177.584 0.028 0.000 1.464 106 A CA 1.351 53.405 52.037 0.029 0.000 0.804 106 A CB -2.689 16.326 19.000 0.025 0.000 1.020 106 A HN 0.465 nan 8.150 nan 0.000 0.563 107 T N -2.289 112.282 114.554 0.029 0.000 2.902 107 T HA 0.660 5.010 4.350 0.000 0.000 0.280 107 T C -2.130 172.589 174.700 0.031 0.000 0.992 107 T CA -1.484 60.632 62.100 0.027 0.000 1.015 107 T CB 1.152 70.035 68.868 0.025 0.000 1.044 107 T HN 0.226 nan 8.240 nan 0.000 0.520 108 P HA 0.332 nan 4.420 nan 0.000 0.272 108 P C -0.657 176.663 177.300 0.033 0.000 1.223 108 P CA -0.392 62.728 63.100 0.033 0.000 0.784 108 P CB 0.177 31.895 31.700 0.030 0.000 0.923 109 I N 2.290 122.883 120.570 0.037 0.000 2.287 109 I HA 0.118 4.288 4.170 0.000 0.000 0.290 109 I C 0.837 176.972 176.117 0.030 0.000 1.069 109 I CA -0.055 61.266 61.300 0.035 0.000 1.237 109 I CB 0.548 38.573 38.000 0.042 0.000 1.418 109 I HN 0.237 nan 8.210 nan 0.000 0.481 110 D N 3.722 124.136 120.400 0.024 0.000 2.194 110 D HA -0.140 4.500 4.640 0.000 0.000 0.204 110 D C 1.432 177.741 176.300 0.016 0.000 0.964 110 D CA 1.072 55.084 54.000 0.019 0.000 0.846 110 D CB 0.135 40.945 40.800 0.017 0.000 0.962 110 D HN 0.623 nan 8.370 nan 0.000 0.490 111 D N -0.234 120.175 120.400 0.015 0.000 2.355 111 D HA -0.095 4.545 4.640 0.000 0.000 0.218 111 D C 0.070 176.375 176.300 0.009 0.000 1.004 111 D CA 0.380 54.386 54.000 0.011 0.000 0.880 111 D CB 0.319 41.126 40.800 0.010 0.000 0.911 111 D HN -0.011 nan 8.370 nan 0.000 0.528 112 D N 0.102 120.511 120.400 0.014 0.000 2.411 112 D HA 0.167 4.807 4.640 0.000 0.000 0.239 112 D C -2.119 174.194 176.300 0.022 0.000 1.307 112 D CA -1.661 52.347 54.000 0.013 0.000 0.930 112 D CB 1.938 42.750 40.800 0.020 0.000 1.395 112 D HN -0.242 nan 8.370 nan 0.000 0.536 113 P HA -0.146 nan 4.420 nan 0.000 0.216 113 P C 1.363 178.680 177.300 0.028 0.000 1.150 113 P CA 1.054 64.164 63.100 0.016 0.000 0.843 113 P CB 0.559 32.257 31.700 -0.004 0.000 0.787 114 K N -0.226 120.176 120.400 0.004 0.000 2.025 114 K HA -0.066 4.254 4.320 0.000 0.000 0.207 114 K C 2.011 178.702 176.600 0.152 0.000 1.049 114 K CA 1.124 57.413 56.287 0.003 0.000 0.933 114 K CB -0.548 31.880 32.500 -0.120 0.000 0.714 114 K HN 0.066 nan 8.250 nan 0.000 0.438 115 L N 0.626 121.919 121.223 0.116 0.000 2.141 115 L HA -0.159 4.181 4.340 0.000 0.000 0.209 115 L C 2.135 179.077 176.870 0.119 0.000 1.094 115 L CA 1.172 56.094 54.840 0.137 0.000 0.763 115 L CB -0.481 41.634 42.059 0.093 0.000 0.908 115 L HN 0.304 nan 8.230 nan 0.000 0.437 116 D N -0.130 120.327 120.400 0.095 0.000 2.097 116 D HA -0.175 4.465 4.640 0.000 0.000 0.195 116 D C 2.028 178.397 176.300 0.116 0.000 0.989 116 D CA 1.662 55.714 54.000 0.087 0.000 0.827 116 D CB 0.181 41.020 40.800 0.065 0.000 0.966 116 D HN 0.075 nan 8.370 nan 0.000 0.456 117 T N 0.236 114.876 114.554 0.143 0.000 2.746 117 T HA -0.137 4.213 4.350 0.000 0.000 0.267 117 T C 1.784 176.634 174.700 0.251 0.000 1.039 117 T CA 1.037 63.254 62.100 0.195 0.000 1.142 117 T CB -0.411 68.575 68.868 0.197 0.000 0.866 117 T HN 0.114 nan 8.240 nan 0.000 0.444 118 L N 1.612 122.971 121.223 0.226 0.000 2.012 118 L HA -0.020 4.320 4.340 0.000 0.000 0.210 118 L C 2.589 179.547 176.870 0.146 0.000 1.073 118 L CA 2.087 57.009 54.840 0.138 0.000 0.748 118 L CB -1.139 40.930 42.059 0.016 0.000 0.891 118 L HN 0.221 nan 8.230 nan 0.000 0.431 119 A N -0.501 122.389 122.820 0.117 0.000 1.865 119 A HA -0.206 4.114 4.320 0.000 0.000 0.217 119 A C 2.249 179.887 177.584 0.090 0.000 1.191 119 A CA 1.930 54.018 52.037 0.085 0.000 0.623 119 A CB -0.569 18.473 19.000 0.070 0.000 0.826 119 A HN 0.439 nan 8.150 nan 0.000 0.444 120 K N -1.082 119.386 120.400 0.113 0.000 2.032 120 K HA -0.146 4.174 4.320 0.000 0.000 0.209 120 K C 1.735 178.400 176.600 0.108 0.000 1.048 120 K CA 1.392 57.740 56.287 0.101 0.000 0.927 120 K CB -0.868 31.699 32.500 0.113 0.000 0.712 120 K HN 0.517 nan 8.250 nan 0.000 0.441 121 F N 2.476 122.424 119.950 -0.004 0.000 2.120 121 F HA -0.265 4.262 4.527 0.000 0.000 0.300 121 F C 2.240 177.966 175.800 -0.122 0.000 1.095 121 F CA 1.770 59.712 58.000 -0.096 0.000 1.249 121 F CB -0.418 38.463 39.000 -0.198 0.000 0.995 121 F HN 0.020 nan 8.300 nan 0.000 0.480 122 T N 1.179 115.755 114.554 0.036 0.000 2.708 122 T HA -0.180 4.170 4.350 0.000 0.000 0.266 122 T C 2.123 176.763 174.700 -0.099 0.000 1.037 122 T CA 1.908 63.979 62.100 -0.048 0.000 1.146 122 T CB -0.483 68.388 68.868 0.005 0.000 0.865 122 T HN 0.249 nan 8.240 nan 0.000 0.435 123 I N 1.541 122.078 120.570 -0.054 0.000 2.163 123 I HA -0.236 3.934 4.170 0.000 0.000 0.243 123 I C 2.971 179.032 176.117 -0.092 0.000 1.085 123 I CA 1.286 62.556 61.300 -0.051 0.000 1.347 123 I CB -0.612 37.378 38.000 -0.016 0.000 1.044 123 I HN 0.197 nan 8.210 nan 0.000 0.408 124 A N 0.589 123.328 122.820 -0.136 0.000 1.883 124 A HA -0.182 4.138 4.320 0.000 0.000 0.217 124 A C 2.466 179.910 177.584 -0.233 0.000 1.186 124 A CA 2.054 53.984 52.037 -0.179 0.000 0.624 124 A CB -1.100 17.768 19.000 -0.221 0.000 0.822 124 A HN 0.252 nan 8.150 nan 0.000 0.444 125 V N 0.067 119.773 119.914 -0.346 0.000 2.282 125 V HA -0.303 3.817 4.120 0.000 0.000 0.249 125 V C 2.424 178.424 176.094 -0.157 0.000 1.057 125 V CA 2.256 64.376 62.300 -0.299 0.000 1.032 125 V CB -0.622 31.009 31.823 -0.320 0.000 0.645 125 V HN 0.587 nan 8.190 nan 0.000 0.447 126 I N 0.139 120.639 120.570 -0.116 0.000 2.353 126 I HA -0.151 4.019 4.170 0.000 0.000 0.248 126 I C 2.104 178.199 176.117 -0.037 0.000 1.119 126 I CA 1.192 62.461 61.300 -0.053 0.000 1.417 126 I CB -0.355 37.628 38.000 -0.028 0.000 1.078 126 I HN 0.346 nan 8.210 nan 0.000 0.421 127 N N 0.075 118.744 118.700 -0.051 0.000 2.446 127 N HA -0.063 4.677 4.740 0.000 0.000 0.179 127 N C 1.426 176.911 175.510 -0.042 0.000 1.054 127 N CA 1.432 54.460 53.050 -0.036 0.000 0.905 127 N CB -0.090 38.378 38.487 -0.033 0.000 0.973 127 N HN 0.401 nan 8.380 nan 0.000 0.448 128 T N -2.096 112.420 114.554 -0.064 0.000 3.174 128 T HA 0.188 4.538 4.350 0.000 0.000 0.269 128 T C 0.186 174.852 174.700 -0.057 0.000 1.017 128 T CA -0.480 61.585 62.100 -0.059 0.000 0.899 128 T CB -0.058 68.766 68.868 -0.072 0.000 1.077 128 T HN -0.004 nan 8.240 nan 0.000 0.552 129 K N 1.170 121.540 120.400 -0.049 0.000 3.003 129 K HA -0.265 4.055 4.320 0.000 0.000 0.257 129 K C 1.245 177.809 176.600 -0.060 0.000 0.958 129 K CA 0.685 56.947 56.287 -0.042 0.000 0.707 129 K CB -2.326 30.161 32.500 -0.022 0.000 1.279 129 K HN 1.059 nan 8.250 nan 0.000 0.479 130 G N 0.114 108.857 108.800 -0.096 0.000 2.232 130 G HA2 -0.326 3.634 3.960 0.000 0.000 0.226 130 G HA3 -0.326 3.634 3.960 0.000 0.000 0.226 130 G C 0.121 174.958 174.900 -0.105 0.000 0.996 130 G CA 0.150 45.183 45.100 -0.111 0.000 0.626 130 G HN 0.363 nan 8.290 nan 0.000 0.509 131 R N 1.442 121.892 120.500 -0.084 0.000 3.268 131 R HA 0.359 4.699 4.340 0.000 0.000 0.217 131 R C 1.855 178.110 176.300 -0.074 0.000 1.568 131 R CA 0.376 56.436 56.100 -0.067 0.000 1.322 131 R CB 0.278 30.550 30.300 -0.048 0.000 1.280 131 R HN 0.565 nan 8.270 nan 0.000 0.667 132 V N -0.966 118.895 119.914 -0.089 0.000 3.406 132 V HA 0.269 4.389 4.120 0.000 0.000 0.263 132 V C 0.918 177.011 176.094 -0.002 0.000 1.172 132 V CA 0.472 62.709 62.300 -0.105 0.000 1.140 132 V CB -0.627 31.048 31.823 -0.247 0.000 0.784 132 V HN 0.715 nan 8.190 nan 0.000 0.467 133 G N 0.530 109.342 108.800 0.021 0.000 2.712 133 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 133 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 133 G C -0.290 174.676 174.900 0.109 0.000 1.321 133 G CA 0.000 45.128 45.100 0.046 0.000 0.813 133 G HN 0.271 nan 8.290 nan 0.000 0.599 134 D N -0.067 120.384 120.400 0.085 0.000 2.123 134 D HA -0.075 4.565 4.640 0.000 0.000 0.196 134 D C 2.131 178.540 176.300 0.181 0.000 0.992 134 D CA 1.703 55.774 54.000 0.119 0.000 0.833 134 D CB 0.007 40.849 40.800 0.070 0.000 0.954 134 D HN 0.746 nan 8.370 nan 0.000 0.455 135 E N 0.276 120.560 120.200 0.140 0.000 2.107 135 E HA -0.066 4.284 4.350 0.000 0.000 0.191 135 E C 1.920 178.626 176.600 0.178 0.000 0.982 135 E CA 0.864 57.347 56.400 0.137 0.000 0.809 135 E CB 0.015 29.771 29.700 0.094 0.000 0.756 135 E HN 0.149 nan 8.360 nan 0.000 0.459 136 A N 0.384 123.320 122.820 0.194 0.000 1.969 136 A HA -0.099 4.221 4.320 0.000 0.000 0.218 136 A C 1.918 179.735 177.584 0.388 0.000 1.169 136 A CA 0.871 53.054 52.037 0.243 0.000 0.635 136 A CB -0.727 18.375 19.000 0.170 0.000 0.810 136 A HN 0.496 nan 8.150 nan 0.000 0.445 137 F N 0.628 120.734 119.950 0.260 0.000 2.163 137 F HA 0.064 4.591 4.527 0.000 0.000 0.297 137 F C 2.496 178.450 175.800 0.257 0.000 1.094 137 F CA 1.059 59.251 58.000 0.320 0.000 1.290 137 F CB -0.170 38.966 39.000 0.226 0.000 1.017 137 F HN 0.242 nan 8.300 nan 0.000 0.483 138 A N -0.093 122.936 122.820 0.349 0.000 1.933 138 A HA -0.184 4.136 4.320 0.000 0.000 0.218 138 A C 1.874 179.524 177.584 0.110 0.000 1.175 138 A CA 1.951 54.111 52.037 0.205 0.000 0.628 138 A CB -0.902 18.206 19.000 0.180 0.000 0.814 138 A HN 0.399 nan 8.150 nan 0.000 0.444 139 D N -1.226 119.257 120.400 0.138 0.000 2.178 139 D HA -0.108 4.532 4.640 0.000 0.000 0.201 139 D C 1.502 177.855 176.300 0.089 0.000 0.980 139 D CA 0.939 55.003 54.000 0.106 0.000 0.842 139 D CB -0.351 40.530 40.800 0.136 0.000 0.948 139 D HN 0.492 nan 8.370 nan 0.000 0.472 140 F N 1.218 121.107 119.950 -0.102 0.000 2.113 140 F HA -0.056 4.471 4.527 0.000 0.000 0.297 140 F C 2.055 177.727 175.800 -0.213 0.000 1.103 140 F CA 1.022 58.868 58.000 -0.256 0.000 1.248 140 F CB -0.232 38.328 39.000 -0.734 0.000 0.999 140 F HN -0.136 nan 8.300 nan 0.000 0.475 141 L N 0.074 121.153 121.223 -0.240 0.000 2.056 141 L HA -0.182 4.158 4.340 0.000 0.000 0.207 141 L C 2.492 179.248 176.870 -0.191 0.000 1.078 141 L CA 1.800 56.493 54.840 -0.245 0.000 0.749 141 L CB -1.005 40.990 42.059 -0.107 0.000 0.901 141 L HN 0.234 nan 8.230 nan 0.000 0.433 142 E N 0.364 120.497 120.200 -0.111 0.000 2.268 142 E HA -0.174 4.176 4.350 0.000 0.000 0.195 142 E C 2.030 178.550 176.600 -0.132 0.000 0.995 142 E CA 0.833 57.181 56.400 -0.087 0.000 0.836 142 E CB 0.260 29.941 29.700 -0.032 0.000 0.763 142 E HN 0.287 nan 8.360 nan 0.000 0.491 143 V N -0.295 119.510 119.914 -0.182 0.000 3.306 143 V HA 0.052 4.172 4.120 0.000 0.000 0.264 143 V C 1.454 177.308 176.094 -0.401 0.000 1.149 143 V CA 1.289 63.450 62.300 -0.232 0.000 1.143 143 V CB 0.477 32.199 31.823 -0.169 0.000 0.767 143 V HN 0.607 nan 8.190 nan 0.000 0.476 144 G N -1.924 106.617 108.800 -0.432 0.000 2.296 144 G HA2 -0.206 3.754 3.960 0.000 0.000 0.188 144 G HA3 -0.206 3.754 3.960 0.000 0.000 0.188 144 G C -0.017 174.538 174.900 -0.575 0.000 1.000 144 G CA -0.166 44.654 45.100 -0.466 0.000 0.672 144 G HN 0.380 nan 8.290 nan 0.000 0.483 145 Y N 2.124 122.090 120.300 -0.556 0.000 2.330 145 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 145 Y C 1.454 177.053 175.900 -0.501 0.000 1.278 145 Y CA 0.662 58.337 58.100 -0.707 0.000 1.453 145 Y CB 0.666 38.159 38.460 -1.612 0.000 1.342 145 Y HN 0.291 nan 8.280 nan 0.000 0.590 146 T N -2.557 111.933 114.554 -0.108 0.000 2.927 146 T HA 0.383 4.733 4.350 0.000 0.000 0.286 146 T C -2.296 172.464 174.700 0.100 0.000 1.040 146 T CA -2.294 59.797 62.100 -0.014 0.000 1.010 146 T CB 1.848 70.728 68.868 0.019 0.000 1.177 146 T HN 0.202 nan 8.240 nan 0.000 0.546 147 P HA -0.070 nan 4.420 nan 0.000 0.216 147 P C 1.455 178.882 177.300 0.210 0.000 1.150 147 P CA 1.039 64.304 63.100 0.275 0.000 0.837 147 P CB 0.116 31.977 31.700 0.269 0.000 0.786 148 E N 0.122 120.407 120.200 0.141 0.000 2.058 148 E HA -0.258 4.092 4.350 0.000 0.000 0.194 148 E C 1.630 178.301 176.600 0.118 0.000 0.997 148 E CA 1.665 58.131 56.400 0.109 0.000 0.801 148 E CB -0.597 29.147 29.700 0.075 0.000 0.746 148 E HN 0.276 nan 8.360 nan 0.000 0.450 149 N N 0.140 118.922 118.700 0.136 0.000 2.149 149 N HA -0.188 4.552 4.740 0.000 0.000 0.188 149 N C 1.848 177.467 175.510 0.181 0.000 1.019 149 N CA 0.979 54.119 53.050 0.151 0.000 0.857 149 N CB -0.210 38.375 38.487 0.163 0.000 0.997 149 N HN 0.238 nan 8.380 nan 0.000 0.426 150 A N 1.082 124.038 122.820 0.228 0.000 1.902 150 A HA -0.063 4.257 4.320 0.000 0.000 0.217 150 A C 2.114 179.773 177.584 0.125 0.000 1.181 150 A CA 0.999 53.071 52.037 0.058 0.000 0.623 150 A CB -0.583 18.475 19.000 0.096 0.000 0.818 150 A HN 0.177 nan 8.150 nan 0.000 0.443 151 L N -0.705 120.597 121.223 0.131 0.000 2.156 151 L HA -0.120 4.220 4.340 0.000 0.000 0.208 151 L C 1.813 178.719 176.870 0.060 0.000 1.095 151 L CA 1.018 55.913 54.840 0.092 0.000 0.770 151 L CB -0.494 41.615 42.059 0.083 0.000 0.914 151 L HN 0.263 nan 8.230 nan 0.000 0.439 152 D N -0.295 120.141 120.400 0.061 0.000 2.178 152 D HA -0.119 4.521 4.640 0.000 0.000 0.202 152 D C 2.332 178.648 176.300 0.026 0.000 0.974 152 D CA 0.923 54.946 54.000 0.038 0.000 0.841 152 D CB 0.068 40.892 40.800 0.040 0.000 0.953 152 D HN 0.088 nan 8.370 nan 0.000 0.478 153 V N 0.636 120.571 119.914 0.036 0.000 2.295 153 V HA -0.214 3.906 4.120 0.000 0.000 0.246 153 V C 2.684 178.783 176.094 0.008 0.000 1.049 153 V CA 1.017 63.333 62.300 0.026 0.000 1.024 153 V CB -0.505 31.358 31.823 0.068 0.000 0.648 153 V HN 0.062 nan 8.190 nan 0.000 0.447 154 V N -0.048 119.877 119.914 0.017 0.000 2.332 154 V HA -0.252 3.868 4.120 0.000 0.000 0.248 154 V C 2.420 178.501 176.094 -0.020 0.000 1.055 154 V CA 2.052 64.346 62.300 -0.010 0.000 1.038 154 V CB -0.666 31.159 31.823 0.004 0.000 0.651 154 V HN 0.536 nan 8.190 nan 0.000 0.450 155 L N 1.671 122.888 121.223 -0.009 0.000 1.990 155 L HA -0.099 4.241 4.340 0.000 0.000 0.213 155 L C 2.349 179.199 176.870 -0.033 0.000 1.072 155 L CA 2.664 57.493 54.840 -0.019 0.000 0.755 155 L CB -1.625 40.428 42.059 -0.009 0.000 0.889 155 L HN 0.267 nan 8.230 nan 0.000 0.432 156 G N -1.086 107.695 108.800 -0.032 0.000 2.418 156 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 156 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 156 G C 1.581 176.445 174.900 -0.060 0.000 1.158 156 G CA 1.101 46.173 45.100 -0.046 0.000 0.771 156 G HN 0.368 nan 8.290 nan 0.000 0.545 157 V N 1.076 120.955 119.914 -0.058 0.000 2.332 157 V HA -0.210 3.910 4.120 0.000 0.000 0.248 157 V C 3.111 179.146 176.094 -0.098 0.000 1.055 157 V CA 2.338 64.594 62.300 -0.074 0.000 1.038 157 V CB -0.468 31.314 31.823 -0.069 0.000 0.651 157 V HN 0.549 nan 8.190 nan 0.000 0.450 158 S N -0.039 115.610 115.700 -0.085 0.000 2.368 158 S HA -0.201 4.269 4.470 0.000 0.000 0.225 158 S C 2.000 176.537 174.600 -0.105 0.000 1.030 158 S CA 1.966 60.105 58.200 -0.101 0.000 0.999 158 S CB -0.384 62.776 63.200 -0.067 0.000 0.844 158 S HN 0.428 nan 8.310 nan 0.000 0.459 159 L N 2.030 123.212 121.223 -0.069 0.000 2.046 159 L HA 0.161 4.501 4.340 0.000 0.000 0.208 159 L C 2.578 179.432 176.870 -0.026 0.000 1.077 159 L CA 2.099 56.918 54.840 -0.035 0.000 0.747 159 L CB -1.319 40.721 42.059 -0.030 0.000 0.896 159 L HN 0.358 nan 8.230 nan 0.000 0.432 160 A N -0.706 122.078 122.820 -0.060 0.000 1.940 160 A HA -0.238 4.082 4.320 0.000 0.000 0.219 160 A C 2.514 180.010 177.584 -0.146 0.000 1.176 160 A CA 2.116 54.115 52.037 -0.063 0.000 0.631 160 A CB -1.184 17.769 19.000 -0.078 0.000 0.814 160 A HN 0.701 nan 8.150 nan 0.000 0.446 161 S N -0.450 115.076 115.700 -0.291 0.000 2.402 161 S HA -0.134 4.336 4.470 0.000 0.000 0.229 161 S C 1.859 176.109 174.600 -0.582 0.000 1.021 161 S CA 1.374 59.141 58.200 -0.722 0.000 0.974 161 S CB -0.555 62.090 63.200 -0.925 0.000 0.800 161 S HN 0.481 nan 8.310 nan 0.000 0.484 162 L N 2.375 123.438 121.223 -0.267 0.000 1.994 162 L HA -0.030 4.310 4.340 0.000 0.000 0.208 162 L C 2.770 179.580 176.870 -0.100 0.000 1.071 162 L CA 2.043 56.800 54.840 -0.138 0.000 0.745 162 L CB -1.209 40.828 42.059 -0.035 0.000 0.892 162 L HN 0.718 nan 8.230 nan 0.000 0.431 163 C N -1.226 118.036 119.300 -0.063 0.000 2.486 163 C HA 0.089 4.549 4.460 0.000 0.000 0.279 163 C C 2.387 177.347 174.990 -0.050 0.000 1.302 163 C CA 0.353 59.302 59.018 -0.116 0.000 1.720 163 C CB -1.614 26.055 27.740 -0.118 0.000 2.030 163 C HN 0.570 nan 8.230 nan 0.000 0.490 164 N N 1.325 120.036 118.700 0.018 0.000 2.104 164 N HA -0.107 4.633 4.740 0.000 0.000 0.190 164 N C 1.576 177.216 175.510 0.217 0.000 1.024 164 N CA 1.750 54.868 53.050 0.114 0.000 0.853 164 N CB -0.721 37.858 38.487 0.154 0.000 1.008 164 N HN 0.589 nan 8.380 nan 0.000 0.424 165 Y N 0.940 121.222 120.300 -0.030 0.000 2.263 165 Y HA 0.143 4.693 4.550 0.000 0.000 0.292 165 Y C 2.427 178.292 175.900 -0.058 0.000 1.130 165 Y CA 0.097 58.179 58.100 -0.030 0.000 1.179 165 Y CB -1.174 37.275 38.460 -0.019 0.000 0.998 165 Y HN 0.006 nan 8.280 nan 0.000 0.532 166 A N 0.592 123.447 122.820 0.057 0.000 1.858 166 A HA -0.244 4.076 4.320 0.000 0.000 0.216 166 A C 2.147 179.640 177.584 -0.152 0.000 1.190 166 A CA 2.020 53.996 52.037 -0.102 0.000 0.617 166 A CB -1.168 17.709 19.000 -0.204 0.000 0.827 166 A HN 0.561 nan 8.150 nan 0.000 0.443 167 N N 0.087 118.707 118.700 -0.134 0.000 2.120 167 N HA -0.115 4.625 4.740 0.000 0.000 0.188 167 N C 0.425 175.918 175.510 -0.029 0.000 1.024 167 N CA 0.656 53.628 53.050 -0.130 0.000 0.852 167 N CB -0.200 38.230 38.487 -0.095 0.000 1.003 167 N HN 0.442 nan 8.380 nan 0.000 0.424 171 D N 1.734 122.170 120.400 0.059 0.000 2.704 171 D HA -0.129 4.511 4.640 0.000 0.000 0.232 171 D C 0.145 176.476 176.300 0.052 0.000 1.183 171 D CA 1.398 55.431 54.000 0.054 0.000 0.647 171 D CB -1.535 39.299 40.800 0.057 0.000 1.013 171 D HN 0.532 nan 8.370 nan 0.000 0.415 172 T N 2.123 116.684 114.554 0.011 0.000 2.800 172 T HA 0.181 4.531 4.350 0.000 0.000 0.283 172 T C -1.998 172.768 174.700 0.110 0.000 0.999 172 T CA -0.663 61.426 62.100 -0.017 0.000 1.176 172 T CB 0.637 69.373 68.868 -0.221 0.000 0.973 172 T HN 0.209 nan 8.240 nan 0.000 0.519 173 P HA 0.132 nan 4.420 nan 0.000 0.265 173 P C -0.049 177.410 177.300 0.265 0.000 1.193 173 P CA -0.160 63.025 63.100 0.141 0.000 0.765 173 P CB 0.275 32.031 31.700 0.094 0.000 0.823 174 I N 3.101 123.806 120.570 0.225 0.000 2.396 174 I HA 0.051 4.221 4.170 0.000 0.000 0.289 174 I C 0.652 176.839 176.117 0.117 0.000 1.056 174 I CA -0.415 60.997 61.300 0.187 0.000 1.365 174 I CB 0.078 38.089 38.000 0.017 0.000 1.407 174 I HN 0.330 nan 8.210 nan 0.000 0.509 175 N N 8.916 127.714 118.700 0.163 0.000 2.353 175 N HA -0.040 4.700 4.740 0.000 0.000 0.248 175 N C -1.736 173.742 175.510 -0.054 0.000 1.240 175 N CA -0.544 52.545 53.050 0.066 0.000 0.862 175 N CB 0.016 38.556 38.487 0.089 0.000 1.086 175 N HN 0.357 nan 8.380 nan 0.000 0.453 176 P HA -0.189 nan 4.420 nan 0.000 0.217 176 P C 0.439 177.636 177.300 -0.171 0.000 1.151 176 P CA 1.363 64.398 63.100 -0.108 0.000 0.849 176 P CB 0.211 31.851 31.700 -0.099 0.000 0.787 177 E N -1.411 118.611 120.200 -0.297 0.000 2.409 177 E HA -0.052 4.298 4.350 0.000 0.000 0.198 177 E C 1.573 178.072 176.600 -0.168 0.000 1.024 177 E CA 0.702 56.878 56.400 -0.373 0.000 0.861 177 E CB -0.582 28.535 29.700 -0.972 0.000 0.788 177 E HN 0.292 nan 8.360 nan 0.000 0.521 178 L N 0.120 121.283 121.223 -0.099 0.000 2.590 178 L HA 0.055 4.395 4.340 0.000 0.000 0.227 178 L C 1.844 178.703 176.870 -0.018 0.000 1.099 178 L CA -0.052 54.818 54.840 0.050 0.000 0.872 178 L CB 0.090 42.112 42.059 -0.063 0.000 1.088 178 L HN 0.016 nan 8.230 nan 0.000 0.479 179 Q N 1.054 120.794 119.800 -0.100 0.000 2.152 179 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 179 Q C 1.999 177.905 176.000 -0.157 0.000 0.985 179 Q CA 1.556 57.295 55.803 -0.106 0.000 0.863 179 Q CB -0.263 28.416 28.738 -0.097 0.000 0.904 179 Q HN 0.657 nan 8.270 nan 0.000 0.422 180 Q N -0.716 118.903 119.800 -0.301 0.000 2.508 180 Q HA -0.147 4.193 4.340 0.000 0.000 0.214 180 Q C 0.602 176.304 176.000 -0.496 0.000 0.979 180 Q CA 1.148 56.695 55.803 -0.427 0.000 0.911 180 Q CB -0.292 28.099 28.738 -0.579 0.000 0.969 180 Q HN 0.589 nan 8.270 nan 0.000 0.504 181 Y N 0.737 121.009 120.300 -0.045 0.000 2.481 181 Y HA 0.173 4.723 4.550 -0.000 0.000 0.247 181 Y C 1.388 177.267 175.900 -0.036 0.000 1.151 181 Y CA -0.645 57.435 58.100 -0.034 0.000 1.238 181 Y CB 0.742 39.181 38.460 -0.035 0.000 1.179 181 Y HN 0.002 nan 8.280 nan 0.000 0.524 182 V N -0.317 119.627 119.914 0.050 0.000 3.546 182 V HA 0.276 4.396 4.120 0.000 0.000 0.296 182 V C 0.525 176.639 176.094 0.034 0.000 1.082 182 V CA -1.161 61.157 62.300 0.029 0.000 1.086 182 V CB 1.191 33.013 31.823 -0.002 0.000 1.174 182 V HN 0.441 nan 8.190 nan 0.000 0.464 183 K N 0.000 120.418 120.400 0.030 0.000 2.780 183 K HA 0.000 4.320 4.320 0.000 0.000 0.191 183 K CA 0.000 56.304 56.287 0.029 0.000 0.838 183 K CB 0.000 32.512 32.500 0.020 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543