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 2v57_1_C DATA FIRST_RESID 10 DATA SEQUENCE ARERTRRAIL DAAMLVLADH PTAALGDIAA AAGVGRSTVH RYYPERTDLL DATA SEQUENCE RALARHVHDL SNAAIERADP TSGPVDAALR RVVESQLDLG PIVLFVYYEP DATA SEQUENCE SILADPELAA YFDIGDEAIV EVLNRASXXX XXYPPGWARR VFWALMQAGY DATA SEQUENCE EAAKDGMPRH QIVDAIMTSL TSGIITL 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.612 177.584 0.047 0.000 1.274 10 A CA 0.000 52.055 52.037 0.031 0.000 0.836 10 A CB 0.000 19.018 19.000 0.031 0.000 0.831 11 R N 0.421 120.965 120.500 0.073 0.000 2.139 11 R HA -0.120 4.225 4.340 0.008 0.000 0.243 11 R C 2.083 178.429 176.300 0.076 0.000 1.145 11 R CA 2.580 58.767 56.100 0.144 0.000 0.976 11 R CB -0.267 30.126 30.300 0.156 0.000 0.866 11 R HN 0.701 nan 8.270 nan 0.000 0.449 12 E N 0.119 120.341 120.200 0.036 0.000 2.072 12 E HA -0.199 4.156 4.350 0.008 0.000 0.191 12 E C 2.192 178.770 176.600 -0.036 0.000 0.985 12 E CA 1.667 58.068 56.400 0.001 0.000 0.801 12 E CB -0.954 28.756 29.700 0.015 0.000 0.750 12 E HN 0.690 nan 8.360 nan 0.000 0.452 13 R N 0.324 120.811 120.500 -0.022 0.000 2.081 13 R HA -0.092 4.252 4.340 0.008 0.000 0.235 13 R C 2.727 178.983 176.300 -0.073 0.000 1.131 13 R CA 2.271 58.351 56.100 -0.033 0.000 0.960 13 R CB -1.761 28.532 30.300 -0.012 0.000 0.856 13 R HN 0.509 nan 8.270 nan 0.000 0.436 14 T N -0.246 114.253 114.554 -0.091 0.000 2.777 14 T HA -0.105 4.249 4.350 0.008 0.000 0.266 14 T C 2.093 176.599 174.700 -0.324 0.000 1.040 14 T CA 1.339 63.344 62.100 -0.158 0.000 1.141 14 T CB -0.251 68.557 68.868 -0.100 0.000 0.868 14 T HN 0.584 nan 8.240 nan 0.000 0.444 15 R N 0.869 121.111 120.500 -0.430 0.000 2.091 15 R HA -0.050 4.294 4.340 0.008 0.000 0.238 15 R C 2.587 178.749 176.300 -0.231 0.000 1.136 15 R CA 1.443 57.287 56.100 -0.427 0.000 0.959 15 R CB -0.136 29.990 30.300 -0.290 0.000 0.856 15 R HN 0.237 nan 8.270 nan 0.000 0.437 16 R N -0.102 120.289 120.500 -0.182 0.000 2.081 16 R HA -0.105 4.240 4.340 0.008 0.000 0.235 16 R C 2.116 178.329 176.300 -0.144 0.000 1.131 16 R CA 1.492 57.487 56.100 -0.177 0.000 0.960 16 R CB -0.312 29.932 30.300 -0.093 0.000 0.856 16 R HN 0.324 nan 8.270 nan 0.000 0.436 17 A N 1.038 123.792 122.820 -0.110 0.000 1.908 17 A HA -0.167 4.158 4.320 0.008 0.000 0.218 17 A C 2.139 179.677 177.584 -0.078 0.000 1.181 17 A CA 1.533 53.526 52.037 -0.075 0.000 0.627 17 A CB -0.513 18.452 19.000 -0.059 0.000 0.818 17 A HN 0.371 nan 8.150 nan 0.000 0.445 18 I N -0.435 120.074 120.570 -0.101 0.000 2.179 18 I HA -0.247 3.927 4.170 0.008 0.000 0.242 18 I C 2.357 178.425 176.117 -0.081 0.000 1.088 18 I CA 1.146 62.409 61.300 -0.062 0.000 1.357 18 I CB -0.275 37.715 38.000 -0.017 0.000 1.051 18 I HN 0.288 nan 8.210 nan 0.000 0.409 19 L N 0.005 121.144 121.223 -0.140 0.000 2.093 19 L HA -0.194 4.151 4.340 0.008 0.000 0.208 19 L C 2.072 178.884 176.870 -0.096 0.000 1.085 19 L CA 1.047 55.779 54.840 -0.181 0.000 0.755 19 L CB -0.694 41.143 42.059 -0.371 0.000 0.904 19 L HN 0.240 nan 8.230 nan 0.000 0.435 20 D N 0.460 120.811 120.400 -0.083 0.000 2.117 20 D HA -0.146 4.499 4.640 0.008 0.000 0.197 20 D C 2.248 178.545 176.300 -0.005 0.000 0.987 20 D CA 1.504 55.507 54.000 0.005 0.000 0.829 20 D CB -0.019 40.788 40.800 0.012 0.000 0.961 20 D HN 0.280 nan 8.370 nan 0.000 0.460 21 A N 0.873 123.678 122.820 -0.025 0.000 1.930 21 A HA -0.005 4.320 4.320 0.008 0.000 0.217 21 A C 2.286 179.850 177.584 -0.033 0.000 1.175 21 A CA 2.025 54.049 52.037 -0.022 0.000 0.627 21 A CB -0.657 18.330 19.000 -0.021 0.000 0.815 21 A HN 0.226 nan 8.150 nan 0.000 0.443 22 A N -0.441 122.350 122.820 -0.049 0.000 1.877 22 A HA -0.145 4.180 4.320 0.008 0.000 0.216 22 A C 2.265 179.799 177.584 -0.083 0.000 1.186 22 A CA 1.839 53.831 52.037 -0.075 0.000 0.620 22 A CB -0.561 18.385 19.000 -0.090 0.000 0.822 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 M N -0.729 118.851 119.600 -0.033 0.000 2.080 23 M HA -0.163 4.322 4.480 0.008 0.000 0.260 23 M C 2.180 178.458 176.300 -0.037 0.000 1.068 23 M CA 1.612 56.902 55.300 -0.017 0.000 1.109 23 M CB -0.530 32.098 32.600 0.047 0.000 1.342 23 M HN 0.401 nan 8.290 nan 0.000 0.405 24 L N -0.967 120.246 121.223 -0.017 0.000 2.056 24 L HA -0.180 4.164 4.340 0.008 0.000 0.207 24 L C 2.327 179.190 176.870 -0.011 0.000 1.078 24 L CA 0.884 55.721 54.840 -0.006 0.000 0.749 24 L CB -0.578 41.485 42.059 0.007 0.000 0.901 24 L HN 0.141 nan 8.230 nan 0.000 0.433 25 V N -0.324 119.576 119.914 -0.023 0.000 2.346 25 V HA -0.182 3.943 4.120 0.008 0.000 0.244 25 V C 2.211 178.279 176.094 -0.042 0.000 1.037 25 V CA 1.234 63.539 62.300 0.009 0.000 1.029 25 V CB -0.186 31.631 31.823 -0.011 0.000 0.663 25 V HN 0.312 nan 8.190 nan 0.000 0.454 26 L N 0.296 121.408 121.223 -0.186 0.000 2.291 26 L HA -0.024 4.321 4.340 0.008 0.000 0.214 26 L C 2.630 179.253 176.870 -0.412 0.000 1.120 26 L CA 1.020 55.615 54.840 -0.409 0.000 0.799 26 L CB -0.701 40.891 42.059 -0.779 0.000 0.925 26 L HN 0.341 nan 8.230 nan 0.000 0.446 27 A N -0.204 122.470 122.820 -0.244 0.000 1.978 27 A HA -0.208 4.117 4.320 0.008 0.000 0.220 27 A C 1.834 179.336 177.584 -0.136 0.000 1.170 27 A CA 1.985 53.935 52.037 -0.145 0.000 0.636 27 A CB -0.227 18.732 19.000 -0.069 0.000 0.810 27 A HN 0.378 nan 8.150 nan 0.000 0.448 28 D N -2.244 118.042 120.400 -0.190 0.000 2.422 28 D HA 0.115 4.760 4.640 0.008 0.000 0.218 28 D C -0.352 175.594 176.300 -0.591 0.000 1.047 28 D CA 0.588 54.366 54.000 -0.369 0.000 0.885 28 D CB 0.073 40.613 40.800 -0.434 0.000 1.035 28 D HN 0.627 nan 8.370 nan 0.000 0.502 29 H N -0.225 118.801 119.070 -0.075 0.000 2.448 29 H HA 0.243 4.804 4.556 0.008 0.000 0.237 29 H C -1.999 173.274 175.328 -0.092 0.000 1.391 29 H CA -1.277 54.736 56.048 -0.058 0.000 1.477 29 H CB 1.597 31.331 29.762 -0.047 0.000 1.520 29 H HN -0.119 nan 8.280 nan 0.000 0.502 30 P HA -0.132 nan 4.420 nan 0.000 0.228 30 P C 1.279 178.639 177.300 0.099 0.000 1.151 30 P CA 1.202 64.303 63.100 0.001 0.000 0.770 30 P CB 0.300 32.137 31.700 0.228 0.000 0.786 31 T N -4.826 109.782 114.554 0.089 0.000 3.134 31 T HA 0.505 4.860 4.350 0.008 0.000 0.260 31 T C 0.773 175.504 174.700 0.052 0.000 1.027 31 T CA -0.452 61.698 62.100 0.083 0.000 0.913 31 T CB -0.514 68.398 68.868 0.075 0.000 1.046 31 T HN 0.013 nan 8.240 nan 0.000 0.553 32 A N 1.487 124.329 122.820 0.038 0.000 2.561 32 A HA 0.610 4.935 4.320 0.008 0.000 0.234 32 A C 1.008 178.594 177.584 0.004 0.000 1.055 32 A CA -0.054 51.988 52.037 0.008 0.000 0.756 32 A CB -0.536 18.459 19.000 -0.008 0.000 0.986 32 A HN 0.928 nan 8.150 nan 0.000 0.505 33 A N 1.760 124.579 122.820 -0.002 0.000 2.425 33 A HA 0.421 4.746 4.320 0.008 0.000 0.242 33 A C 1.226 178.816 177.584 0.011 0.000 1.077 33 A CA -0.215 51.827 52.037 0.009 0.000 0.781 33 A CB -0.045 18.959 19.000 0.007 0.000 1.020 33 A HN 0.971 nan 8.150 nan 0.000 0.494 34 L N 1.934 123.174 121.223 0.028 0.000 2.265 34 L HA -0.141 4.204 4.340 0.008 0.000 0.215 34 L C 2.598 179.490 176.870 0.036 0.000 1.117 34 L CA 1.325 56.187 54.840 0.037 0.000 0.782 34 L CB -0.889 41.209 42.059 0.065 0.000 0.914 34 L HN 0.966 nan 8.230 nan 0.000 0.441 35 G N 0.160 108.977 108.800 0.029 0.000 2.440 35 G HA2 -0.271 3.694 3.960 0.008 0.000 0.218 35 G HA3 -0.271 3.694 3.960 0.008 0.000 0.218 35 G C 1.062 175.965 174.900 0.004 0.000 1.154 35 G CA 0.926 46.038 45.100 0.020 0.000 0.767 35 G HN 0.308 nan 8.290 nan 0.000 0.552 36 D N 0.304 120.698 120.400 -0.010 0.000 2.144 36 D HA -0.039 4.606 4.640 0.008 0.000 0.199 36 D C 2.477 178.765 176.300 -0.020 0.000 0.984 36 D CA 0.414 54.397 54.000 -0.028 0.000 0.834 36 D CB -0.094 40.673 40.800 -0.055 0.000 0.955 36 D HN 0.387 nan 8.370 nan 0.000 0.465 37 I N 0.662 121.225 120.570 -0.012 0.000 2.202 37 I HA -0.216 3.958 4.170 0.008 0.000 0.242 37 I C 2.399 178.518 176.117 0.002 0.000 1.091 37 I CA 0.890 62.183 61.300 -0.011 0.000 1.368 37 I CB -0.216 37.776 38.000 -0.014 0.000 1.058 37 I HN -0.056 nan 8.210 nan 0.000 0.410 38 A N 0.897 123.728 122.820 0.018 0.000 1.892 38 A HA -0.256 4.069 4.320 0.008 0.000 0.218 38 A C 2.550 180.142 177.584 0.014 0.000 1.188 38 A CA 2.204 54.258 52.037 0.027 0.000 0.631 38 A CB -1.050 17.977 19.000 0.044 0.000 0.822 38 A HN 0.439 nan 8.150 nan 0.000 0.447 39 A N -0.267 122.557 122.820 0.007 0.000 1.908 39 A HA 0.106 4.431 4.320 0.008 0.000 0.218 39 A C 2.479 180.062 177.584 -0.002 0.000 1.181 39 A CA 2.300 54.337 52.037 0.001 0.000 0.627 39 A CB -1.050 17.946 19.000 -0.006 0.000 0.818 39 A HN 1.213 nan 8.150 nan 0.000 0.445 40 A N -0.799 122.018 122.820 -0.006 0.000 2.067 40 A HA 0.290 4.615 4.320 0.008 0.000 0.219 40 A C 2.180 179.761 177.584 -0.005 0.000 1.158 40 A CA 1.681 53.715 52.037 -0.006 0.000 0.661 40 A CB -0.570 18.425 19.000 -0.008 0.000 0.801 40 A HN 1.055 nan 8.150 nan 0.000 0.452 41 A N -2.029 120.788 122.820 -0.005 0.000 2.195 41 A HA 0.436 4.761 4.320 0.008 0.000 0.210 41 A C 1.725 179.306 177.584 -0.005 0.000 1.165 41 A CA 1.112 53.144 52.037 -0.009 0.000 0.806 41 A CB -0.597 18.395 19.000 -0.013 0.000 0.847 41 A HN 1.791 nan 8.150 nan 0.000 0.482 42 G N -0.973 107.828 108.800 0.001 0.000 2.136 42 G HA2 -0.070 3.894 3.960 0.008 0.000 0.242 42 G HA3 -0.070 3.894 3.960 0.008 0.000 0.242 42 G C 0.289 175.195 174.900 0.010 0.000 0.989 42 G CA 0.723 45.826 45.100 0.004 0.000 0.682 42 G HN 1.840 nan 8.290 nan 0.000 0.522 43 V N -2.437 117.486 119.914 0.015 0.000 3.074 43 V HA 1.025 5.150 4.120 0.008 0.000 0.314 43 V C 0.790 176.904 176.094 0.034 0.000 1.117 43 V CA -0.181 62.136 62.300 0.028 0.000 1.014 43 V CB 1.740 33.585 31.823 0.037 0.000 1.057 43 V HN 1.320 nan 8.190 nan 0.000 0.438 44 G N 0.778 109.602 108.800 0.041 0.000 2.537 44 G HA2 0.393 4.358 3.960 0.008 0.000 0.273 44 G HA3 0.393 4.358 3.960 0.008 0.000 0.273 44 G C 0.388 175.324 174.900 0.060 0.000 1.189 44 G CA -0.555 44.569 45.100 0.040 0.000 0.881 44 G HN 0.946 nan 8.290 nan 0.000 0.535 45 R N -0.341 120.193 120.500 0.056 0.000 2.091 45 R HA -0.169 4.176 4.340 0.008 0.000 0.238 45 R C 3.055 179.425 176.300 0.117 0.000 1.136 45 R CA 1.980 58.133 56.100 0.087 0.000 0.959 45 R CB -0.282 30.059 30.300 0.067 0.000 0.856 45 R HN 0.637 nan 8.270 nan 0.000 0.437 46 S N -0.193 115.544 115.700 0.063 0.000 2.383 46 S HA -0.147 4.328 4.470 0.008 0.000 0.229 46 S C 1.909 176.574 174.600 0.109 0.000 1.030 46 S CA 1.731 59.963 58.200 0.053 0.000 1.002 46 S CB -0.523 62.677 63.200 -0.000 0.000 0.829 46 S HN 0.224 nan 8.310 nan 0.000 0.467 47 T N 2.651 117.272 114.554 0.112 0.000 2.622 47 T HA -0.079 4.276 4.350 0.008 0.000 0.266 47 T C 1.936 176.788 174.700 0.253 0.000 1.047 47 T CA 1.696 63.895 62.100 0.164 0.000 1.159 47 T CB -0.828 68.129 68.868 0.149 0.000 0.863 47 T HN 0.311 nan 8.240 nan 0.000 0.422 48 V N 1.216 121.263 119.914 0.221 0.000 2.324 48 V HA -0.248 3.877 4.120 0.008 0.000 0.250 48 V C 2.421 178.665 176.094 0.250 0.000 1.060 48 V CA 1.750 64.204 62.300 0.257 0.000 1.042 48 V CB -0.774 31.171 31.823 0.203 0.000 0.650 48 V HN 0.607 nan 8.190 nan 0.000 0.450 49 H N 0.066 119.206 119.070 0.117 0.000 2.387 49 H HA -0.168 4.393 4.556 0.008 0.000 0.299 49 H C 2.611 177.942 175.328 0.005 0.000 1.099 49 H CA 2.223 58.313 56.048 0.070 0.000 1.315 49 H CB 0.115 29.900 29.762 0.039 0.000 1.380 49 H HN 0.312 nan 8.280 nan 0.000 0.513 50 R N -0.341 120.214 120.500 0.090 0.000 2.120 50 R HA -0.163 4.182 4.340 0.008 0.000 0.234 50 R C 1.687 177.801 176.300 -0.311 0.000 1.123 50 R CA 1.520 57.550 56.100 -0.117 0.000 0.975 50 R CB -0.078 30.103 30.300 -0.199 0.000 0.866 50 R HN 0.290 nan 8.270 nan 0.000 0.446 51 Y N -1.825 118.313 120.300 -0.270 0.000 2.347 51 Y HA 0.033 4.588 4.550 0.008 0.000 0.294 51 Y C 0.036 175.431 175.900 -0.842 0.000 1.117 51 Y CA 0.484 58.199 58.100 -0.643 0.000 1.184 51 Y CB 0.517 38.406 38.460 -0.953 0.000 1.047 51 Y HN -0.044 nan 8.280 nan 0.000 0.546 52 Y N -0.887 119.470 120.300 0.095 0.000 2.609 52 Y HA 0.350 4.906 4.550 0.009 0.000 0.350 52 Y C -2.177 173.637 175.900 -0.144 0.000 1.050 52 Y CA -3.656 54.439 58.100 -0.009 0.000 1.290 52 Y CB 0.728 39.188 38.460 -0.000 0.000 1.094 52 Y HN -0.090 nan 8.280 nan 0.000 0.583 53 P HA -0.139 nan 4.420 nan 0.000 0.218 53 P C -0.199 176.925 177.300 -0.292 0.000 1.148 53 P CA 1.593 64.561 63.100 -0.219 0.000 0.822 53 P CB 0.624 32.290 31.700 -0.056 0.000 0.784 54 E N -2.229 117.903 120.200 -0.113 0.000 2.312 54 E HA 0.251 4.606 4.350 0.008 0.000 0.267 54 E C 0.579 177.157 176.600 -0.037 0.000 0.894 54 E CA -0.870 55.484 56.400 -0.076 0.000 0.773 54 E CB 1.724 31.407 29.700 -0.029 0.000 1.241 54 E HN -0.196 nan 8.360 nan 0.000 0.432 55 R N 0.784 121.267 120.500 -0.027 0.000 2.105 55 R HA -0.147 4.198 4.340 0.008 0.000 0.239 55 R C 1.553 177.843 176.300 -0.017 0.000 1.135 55 R CA 2.123 58.216 56.100 -0.012 0.000 0.967 55 R CB -0.089 30.216 30.300 0.009 0.000 0.861 55 R HN 0.494 nan 8.270 nan 0.000 0.442 56 T N 1.126 115.670 114.554 -0.016 0.000 2.746 56 T HA -0.121 4.234 4.350 0.008 0.000 0.267 56 T C 1.069 175.750 174.700 -0.032 0.000 1.039 56 T CA 1.519 63.604 62.100 -0.026 0.000 1.142 56 T CB -0.315 68.537 68.868 -0.027 0.000 0.866 56 T HN 0.355 nan 8.240 nan 0.000 0.444 57 D N 1.080 121.476 120.400 -0.006 0.000 2.116 57 D HA -0.092 4.553 4.640 0.008 0.000 0.193 57 D C 2.068 178.328 176.300 -0.067 0.000 0.998 57 D CA 0.833 54.854 54.000 0.035 0.000 0.836 57 D CB -0.478 40.407 40.800 0.140 0.000 0.951 57 D HN 0.231 nan 8.370 nan 0.000 0.449 58 L N 0.747 121.872 121.223 -0.163 0.000 2.056 58 L HA -0.094 4.251 4.340 0.008 0.000 0.207 58 L C 2.217 178.909 176.870 -0.297 0.000 1.078 58 L CA 1.338 55.887 54.840 -0.485 0.000 0.749 58 L CB -0.562 41.324 42.059 -0.287 0.000 0.901 58 L HN 0.006 nan 8.230 nan 0.000 0.433 59 L N -0.865 120.287 121.223 -0.119 0.000 2.046 59 L HA -0.178 4.167 4.340 0.008 0.000 0.208 59 L C 2.770 179.609 176.870 -0.051 0.000 1.077 59 L CA 1.329 56.153 54.840 -0.027 0.000 0.747 59 L CB -0.511 41.561 42.059 0.021 0.000 0.896 59 L HN 0.266 nan 8.230 nan 0.000 0.432 60 R N -0.125 120.327 120.500 -0.079 0.000 2.090 60 R HA -0.065 4.280 4.340 0.008 0.000 0.228 60 R C 2.460 178.736 176.300 -0.040 0.000 1.110 60 R CA 1.131 57.189 56.100 -0.069 0.000 0.973 60 R CB -0.396 29.863 30.300 -0.069 0.000 0.869 60 R HN 0.316 nan 8.270 nan 0.000 0.440 61 A N 1.587 124.355 122.820 -0.086 0.000 1.902 61 A HA -0.145 4.180 4.320 0.008 0.000 0.217 61 A C 2.114 179.682 177.584 -0.026 0.000 1.181 61 A CA 0.981 52.977 52.037 -0.068 0.000 0.623 61 A CB -0.576 18.309 19.000 -0.191 0.000 0.818 61 A HN 0.301 nan 8.150 nan 0.000 0.443 62 L N -0.669 120.510 121.223 -0.073 0.000 2.012 62 L HA -0.205 4.140 4.340 0.008 0.000 0.210 62 L C 2.814 179.767 176.870 0.139 0.000 1.073 62 L CA 1.825 56.682 54.840 0.029 0.000 0.748 62 L CB -0.599 41.470 42.059 0.016 0.000 0.891 62 L HN 0.429 nan 8.230 nan 0.000 0.431 63 A N 0.031 122.926 122.820 0.125 0.000 1.902 63 A HA -0.283 4.042 4.320 0.008 0.000 0.217 63 A C 2.384 180.186 177.584 0.363 0.000 1.181 63 A CA 1.843 54.019 52.037 0.232 0.000 0.623 63 A CB -0.647 18.394 19.000 0.069 0.000 0.818 63 A HN 0.507 nan 8.150 nan 0.000 0.443 64 R N -1.528 119.136 120.500 0.273 0.000 2.081 64 R HA -0.217 4.128 4.340 0.008 0.000 0.235 64 R C 2.191 178.639 176.300 0.247 0.000 1.131 64 R CA 1.928 58.191 56.100 0.273 0.000 0.960 64 R CB -0.430 29.925 30.300 0.092 0.000 0.856 64 R HN 0.739 nan 8.270 nan 0.000 0.436 65 H N -0.260 118.873 119.070 0.104 0.000 2.357 65 H HA -0.046 4.514 4.556 0.008 0.000 0.301 65 H C 1.809 177.176 175.328 0.065 0.000 1.082 65 H CA 1.935 58.026 56.048 0.072 0.000 1.342 65 H CB -0.146 29.639 29.762 0.038 0.000 1.389 65 H HN 0.012 nan 8.280 nan 0.000 0.511 66 V N 0.207 120.138 119.914 0.028 0.000 2.343 66 V HA -0.268 3.857 4.120 0.008 0.000 0.247 66 V C 2.308 178.352 176.094 -0.083 0.000 1.051 66 V CA 2.320 64.596 62.300 -0.039 0.000 1.036 66 V CB -0.723 31.152 31.823 0.086 0.000 0.654 66 V HN 0.568 nan 8.190 nan 0.000 0.451 67 H N 0.477 119.423 119.070 -0.206 0.000 2.352 67 H HA -0.163 4.398 4.556 0.009 0.000 0.299 67 H C 2.071 177.251 175.328 -0.247 0.000 1.097 67 H CA 2.068 57.865 56.048 -0.419 0.000 1.311 67 H CB -0.165 29.052 29.762 -0.907 0.000 1.377 67 H HN 0.402 nan 8.280 nan 0.000 0.504 68 D N -0.029 120.295 120.400 -0.127 0.000 2.117 68 D HA -0.136 4.509 4.640 0.008 0.000 0.197 68 D C 2.416 178.600 176.300 -0.193 0.000 0.987 68 D CA 1.017 54.940 54.000 -0.128 0.000 0.829 68 D CB -0.277 40.531 40.800 0.013 0.000 0.961 68 D HN 0.400 nan 8.370 nan 0.000 0.460 69 L N 0.364 121.444 121.223 -0.239 0.000 2.083 69 L HA -0.147 4.198 4.340 0.008 0.000 0.209 69 L C 2.554 179.341 176.870 -0.138 0.000 1.083 69 L CA 0.884 55.606 54.840 -0.196 0.000 0.752 69 L CB -0.423 41.493 42.059 -0.238 0.000 0.899 69 L HN 0.008 nan 8.230 nan 0.000 0.433 70 S N 0.247 115.845 115.700 -0.169 0.000 2.356 70 S HA -0.177 4.298 4.470 0.008 0.000 0.223 70 S C 1.870 176.379 174.600 -0.152 0.000 1.032 70 S CA 1.555 59.682 58.200 -0.122 0.000 1.005 70 S CB -0.195 62.910 63.200 -0.158 0.000 0.867 70 S HN 0.425 nan 8.310 nan 0.000 0.449 71 N N 1.843 120.363 118.700 -0.301 0.000 2.104 71 N HA -0.018 4.727 4.740 0.008 0.000 0.190 71 N C 1.884 177.320 175.510 -0.123 0.000 1.024 71 N CA 1.407 54.313 53.050 -0.241 0.000 0.853 71 N CB -0.908 37.380 38.487 -0.333 0.000 1.008 71 N HN 0.545 nan 8.380 nan 0.000 0.424 72 A N 0.791 123.547 122.820 -0.107 0.000 1.933 72 A HA 0.052 4.377 4.320 0.008 0.000 0.218 72 A C 2.347 179.909 177.584 -0.036 0.000 1.175 72 A CA 1.816 53.817 52.037 -0.060 0.000 0.628 72 A CB -0.740 18.229 19.000 -0.052 0.000 0.814 72 A HN 0.315 nan 8.150 nan 0.000 0.444 73 A N 0.005 122.807 122.820 -0.029 0.000 1.933 73 A HA -0.060 4.265 4.320 0.008 0.000 0.218 73 A C 2.093 179.683 177.584 0.010 0.000 1.175 73 A CA 1.450 53.488 52.037 0.002 0.000 0.628 73 A CB -0.587 18.429 19.000 0.027 0.000 0.814 73 A HN 0.504 nan 8.150 nan 0.000 0.444 74 I N -0.133 120.443 120.570 0.009 0.000 2.179 74 I HA -0.239 3.935 4.170 0.008 0.000 0.242 74 I C 2.453 178.562 176.117 -0.013 0.000 1.088 74 I CA 1.398 62.704 61.300 0.011 0.000 1.357 74 I CB -0.441 37.571 38.000 0.020 0.000 1.051 74 I HN 0.352 nan 8.210 nan 0.000 0.409 75 E N 0.714 120.899 120.200 -0.024 0.000 2.077 75 E HA -0.256 4.098 4.350 0.008 0.000 0.193 75 E C 2.247 178.837 176.600 -0.017 0.000 0.989 75 E CA 1.139 57.524 56.400 -0.024 0.000 0.800 75 E CB -0.372 29.311 29.700 -0.028 0.000 0.746 75 E HN 0.453 nan 8.360 nan 0.000 0.452 76 R N 0.590 121.083 120.500 -0.013 0.000 2.096 76 R HA -0.069 4.276 4.340 0.008 0.000 0.235 76 R C 2.260 178.556 176.300 -0.007 0.000 1.127 76 R CA 1.220 57.316 56.100 -0.008 0.000 0.968 76 R CB -0.155 30.143 30.300 -0.004 0.000 0.861 76 R HN 0.146 nan 8.270 nan 0.000 0.440 77 A N 0.510 123.327 122.820 -0.005 0.000 2.015 77 A HA -0.131 4.194 4.320 0.008 0.000 0.219 77 A C 0.393 177.968 177.584 -0.016 0.000 1.163 77 A CA 1.028 53.061 52.037 -0.007 0.000 0.646 77 A CB -0.156 18.843 19.000 -0.001 0.000 0.806 77 A HN 0.543 nan 8.150 nan 0.000 0.448 78 D N -1.830 118.558 120.400 -0.020 0.000 2.927 78 D HA -0.112 4.533 4.640 0.008 0.000 0.236 78 D C -1.674 174.606 176.300 -0.033 0.000 1.163 78 D CA 0.845 54.830 54.000 -0.025 0.000 0.801 78 D CB -0.600 40.188 40.800 -0.019 0.000 0.975 78 D HN 0.266 nan 8.370 nan 0.000 0.413 79 P HA -0.124 nan 4.420 nan 0.000 0.218 79 P C 1.377 178.642 177.300 -0.059 0.000 1.148 79 P CA 2.046 65.108 63.100 -0.064 0.000 0.822 79 P CB -0.030 31.612 31.700 -0.096 0.000 0.784 80 T N -5.256 109.268 114.554 -0.050 0.000 3.148 80 T HA 0.089 4.444 4.350 0.008 0.000 0.253 80 T C 0.871 175.551 174.700 -0.032 0.000 1.134 80 T CA -0.138 61.937 62.100 -0.043 0.000 1.051 80 T CB -0.643 68.202 68.868 -0.038 0.000 0.959 80 T HN -0.062 nan 8.240 nan 0.000 0.525 81 S N 0.773 116.455 115.700 -0.029 0.000 2.452 81 S HA 0.572 5.047 4.470 0.008 0.000 0.284 81 S C 0.847 175.434 174.600 -0.021 0.000 1.171 81 S CA 0.322 58.508 58.200 -0.022 0.000 1.064 81 S CB -0.485 62.703 63.200 -0.019 0.000 0.967 81 S HN 1.204 nan 8.310 nan 0.000 0.484 82 G N 5.800 114.589 108.800 -0.018 0.000 2.741 82 G HA2 -0.168 3.797 3.960 0.008 0.000 0.222 82 G HA3 -0.168 3.797 3.960 0.008 0.000 0.222 82 G C -2.919 171.970 174.900 -0.018 0.000 1.364 82 G CA -0.857 44.233 45.100 -0.016 0.000 0.866 82 G HN 0.708 nan 8.290 nan 0.000 0.555 83 P HA 0.318 nan 4.420 nan 0.000 0.266 83 P C 1.331 178.618 177.300 -0.021 0.000 1.195 83 P CA -0.183 62.908 63.100 -0.016 0.000 0.768 83 P CB 0.797 32.490 31.700 -0.012 0.000 0.838 84 V N 1.899 121.799 119.914 -0.024 0.000 2.343 84 V HA -0.261 3.864 4.120 0.008 0.000 0.247 84 V C 1.922 177.999 176.094 -0.028 0.000 1.051 84 V CA 2.380 64.660 62.300 -0.032 0.000 1.036 84 V CB -1.028 30.775 31.823 -0.033 0.000 0.654 84 V HN 0.637 nan 8.190 nan 0.000 0.451 85 D N 0.330 120.719 120.400 -0.019 0.000 2.084 85 D HA -0.157 4.488 4.640 0.008 0.000 0.194 85 D C 2.157 178.450 176.300 -0.012 0.000 0.990 85 D CA 1.628 55.619 54.000 -0.014 0.000 0.826 85 D CB -0.224 40.571 40.800 -0.009 0.000 0.971 85 D HN 0.343 nan 8.370 nan 0.000 0.453 86 A N 0.417 123.231 122.820 -0.010 0.000 1.908 86 A HA -0.034 4.291 4.320 0.008 0.000 0.218 86 A C 2.351 179.928 177.584 -0.012 0.000 1.181 86 A CA 2.373 54.406 52.037 -0.008 0.000 0.627 86 A CB -1.135 17.860 19.000 -0.007 0.000 0.818 86 A HN 0.353 nan 8.150 nan 0.000 0.445 87 A N -0.312 122.496 122.820 -0.020 0.000 1.877 87 A HA -0.032 4.293 4.320 0.008 0.000 0.216 87 A C 2.167 179.732 177.584 -0.031 0.000 1.186 87 A CA 1.486 53.506 52.037 -0.028 0.000 0.620 87 A CB -0.620 18.356 19.000 -0.039 0.000 0.822 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 L N -1.140 120.063 121.223 -0.033 0.000 2.083 88 L HA -0.181 4.163 4.340 0.008 0.000 0.209 88 L C 2.858 179.732 176.870 0.007 0.000 1.083 88 L CA 1.316 56.145 54.840 -0.019 0.000 0.752 88 L CB -0.422 41.631 42.059 -0.009 0.000 0.899 88 L HN 0.362 nan 8.230 nan 0.000 0.433 89 R N -0.379 120.119 120.500 -0.003 0.000 2.075 89 R HA -0.110 4.235 4.340 0.008 0.000 0.232 89 R C 2.436 178.736 176.300 0.000 0.000 1.126 89 R CA 1.076 57.174 56.100 -0.003 0.000 0.963 89 R CB -0.230 30.071 30.300 0.002 0.000 0.858 89 R HN 0.313 nan 8.270 nan 0.000 0.435 90 R N 0.151 120.651 120.500 -0.000 0.000 2.091 90 R HA -0.119 4.225 4.340 0.008 0.000 0.238 90 R C 2.287 178.592 176.300 0.009 0.000 1.136 90 R CA 1.528 57.629 56.100 0.002 0.000 0.959 90 R CB -0.467 29.831 30.300 -0.003 0.000 0.856 90 R HN 0.083 nan 8.270 nan 0.000 0.437 91 V N 0.452 120.372 119.914 0.010 0.000 2.261 91 V HA -0.218 3.907 4.120 0.008 0.000 0.246 91 V C 2.383 178.510 176.094 0.055 0.000 1.047 91 V CA 1.647 63.966 62.300 0.032 0.000 1.015 91 V CB -0.342 31.488 31.823 0.013 0.000 0.642 91 V HN 0.123 nan 8.190 nan 0.000 0.446 92 V N -0.159 119.776 119.914 0.035 0.000 2.295 92 V HA -0.292 3.833 4.120 0.008 0.000 0.246 92 V C 2.412 178.477 176.094 -0.049 0.000 1.049 92 V CA 2.205 64.483 62.300 -0.037 0.000 1.024 92 V CB -0.689 31.081 31.823 -0.088 0.000 0.648 92 V HN 0.614 nan 8.190 nan 0.000 0.447 93 E N 0.704 120.891 120.200 -0.022 0.000 2.058 93 E HA -0.212 4.142 4.350 0.008 0.000 0.194 93 E C 2.352 178.956 176.600 0.008 0.000 0.997 93 E CA 1.872 58.265 56.400 -0.012 0.000 0.801 93 E CB -0.268 29.434 29.700 0.004 0.000 0.746 93 E HN 0.758 nan 8.360 nan 0.000 0.450 94 S N 0.388 116.103 115.700 0.025 0.000 2.436 94 S HA -0.097 4.378 4.470 0.008 0.000 0.228 94 S C 1.901 176.549 174.600 0.080 0.000 1.014 94 S CA 0.402 58.629 58.200 0.044 0.000 0.950 94 S CB 0.016 63.238 63.200 0.037 0.000 0.784 94 S HN 0.081 nan 8.310 nan 0.000 0.504 95 Q N 1.534 121.394 119.800 0.100 0.000 2.079 95 Q HA 0.138 4.483 4.340 0.008 0.000 0.200 95 Q C 2.322 178.427 176.000 0.175 0.000 0.974 95 Q CA 1.104 57.020 55.803 0.189 0.000 0.840 95 Q CB -0.758 28.132 28.738 0.253 0.000 0.898 95 Q HN 0.562 nan 8.270 nan 0.000 0.430 96 L N 1.026 122.244 121.223 -0.009 0.000 2.131 96 L HA -0.209 4.136 4.340 0.008 0.000 0.210 96 L C 1.734 178.678 176.870 0.123 0.000 1.092 96 L CA 0.988 55.789 54.840 -0.064 0.000 0.759 96 L CB -0.418 41.556 42.059 -0.141 0.000 0.903 96 L HN 0.112 nan 8.230 nan 0.000 0.435 97 D N 0.076 120.534 120.400 0.097 0.000 2.265 97 D HA -0.153 4.492 4.640 0.008 0.000 0.208 97 D C 2.304 178.679 176.300 0.125 0.000 0.977 97 D CA 0.947 55.003 54.000 0.093 0.000 0.871 97 D CB -0.094 40.744 40.800 0.062 0.000 0.925 97 D HN 0.305 nan 8.370 nan 0.000 0.485 98 L N -0.223 121.108 121.223 0.181 0.000 2.131 98 L HA 0.005 4.350 4.340 0.008 0.000 0.210 98 L C 1.466 178.423 176.870 0.145 0.000 1.092 98 L CA 0.751 55.684 54.840 0.155 0.000 0.759 98 L CB -0.741 41.421 42.059 0.171 0.000 0.903 98 L HN 0.149 nan 8.230 nan 0.000 0.435 99 G N -0.560 108.386 108.800 0.243 0.000 2.760 99 G HA2 -0.202 3.763 3.960 0.008 0.000 0.246 99 G HA3 -0.202 3.763 3.960 0.008 0.000 0.246 99 G C -2.134 172.815 174.900 0.082 0.000 1.359 99 G CA -0.251 44.959 45.100 0.185 0.000 0.861 99 G HN 0.050 nan 8.290 nan 0.000 0.541 100 P HA 0.029 nan 4.420 nan 0.000 0.234 100 P C 1.878 179.173 177.300 -0.008 0.000 1.167 100 P CA 0.797 63.907 63.100 0.017 0.000 0.763 100 P CB 0.130 31.862 31.700 0.053 0.000 0.835 101 I N 0.201 120.769 120.570 -0.003 0.000 2.423 101 I HA -0.204 3.970 4.170 0.008 0.000 0.254 101 I C 2.083 178.253 176.117 0.088 0.000 1.151 101 I CA 1.182 62.512 61.300 0.050 0.000 1.421 101 I CB -0.645 37.374 38.000 0.032 0.000 1.079 101 I HN -0.233 nan 8.210 nan 0.000 0.431 102 V N 0.288 120.147 119.914 -0.090 0.000 2.343 102 V HA -0.285 3.840 4.120 0.008 0.000 0.247 102 V C 2.461 178.583 176.094 0.048 0.000 1.051 102 V CA 1.958 64.196 62.300 -0.104 0.000 1.036 102 V CB -0.662 30.805 31.823 -0.593 0.000 0.654 102 V HN 0.392 nan 8.190 nan 0.000 0.451 103 L N -1.156 120.051 121.223 -0.028 0.000 2.042 103 L HA -0.202 4.142 4.340 0.008 0.000 0.210 103 L C 2.398 179.446 176.870 0.297 0.000 1.076 103 L CA 1.942 56.896 54.840 0.191 0.000 0.749 103 L CB -0.713 41.455 42.059 0.182 0.000 0.893 103 L HN 0.344 nan 8.230 nan 0.000 0.432 104 F N 0.419 120.425 119.950 0.094 0.000 2.069 104 F HA -0.249 4.284 4.527 0.011 0.000 0.298 104 F C 2.334 178.169 175.800 0.058 0.000 1.113 104 F CA 1.765 59.812 58.000 0.079 0.000 1.214 104 F CB -0.341 38.676 39.000 0.030 0.000 0.978 104 F HN -0.268 nan 8.300 nan 0.000 0.474 105 V N -0.728 119.265 119.914 0.132 0.000 2.343 105 V HA -0.337 3.788 4.120 0.008 0.000 0.247 105 V C 2.040 177.951 176.094 -0.306 0.000 1.051 105 V CA 2.144 64.394 62.300 -0.084 0.000 1.036 105 V CB -0.936 30.912 31.823 0.043 0.000 0.654 105 V HN 0.422 nan 8.190 nan 0.000 0.451 106 Y N -2.295 117.896 120.300 -0.182 0.000 2.395 106 Y HA -0.097 4.457 4.550 0.006 0.000 0.293 106 Y C 2.060 177.686 175.900 -0.456 0.000 1.123 106 Y CA 1.376 59.271 58.100 -0.342 0.000 1.227 106 Y CB -0.056 38.179 38.460 -0.375 0.000 1.012 106 Y HN 0.264 nan 8.280 nan 0.000 0.552 107 Y N -1.012 119.243 120.300 -0.075 0.000 2.481 107 Y HA 0.117 4.670 4.550 0.005 0.000 0.258 107 Y C 1.002 176.767 175.900 -0.224 0.000 1.103 107 Y CA -0.253 57.780 58.100 -0.112 0.000 1.287 107 Y CB 0.304 38.731 38.460 -0.055 0.000 1.108 107 Y HN -0.211 nan 8.280 nan 0.000 0.529 108 E N 2.350 122.376 120.200 -0.290 0.000 2.265 108 E HA 0.026 4.381 4.350 0.008 0.000 0.272 108 E C -1.920 174.527 176.600 -0.254 0.000 1.067 108 E CA -1.548 54.616 56.400 -0.393 0.000 0.900 108 E CB 1.217 30.418 29.700 -0.831 0.000 1.017 108 E HN 0.173 nan 8.360 nan 0.000 0.431 109 P HA -0.143 nan 4.420 nan 0.000 0.218 109 P C 1.190 178.410 177.300 -0.134 0.000 1.148 109 P CA 1.238 64.269 63.100 -0.116 0.000 0.822 109 P CB 0.204 31.863 31.700 -0.069 0.000 0.784 110 S N -2.048 113.571 115.700 -0.135 0.000 2.522 110 S HA 0.009 4.484 4.470 0.008 0.000 0.227 110 S C 1.788 176.296 174.600 -0.153 0.000 0.986 110 S CA 0.332 58.461 58.200 -0.118 0.000 0.929 110 S CB -1.209 61.940 63.200 -0.086 0.000 0.769 110 S HN 0.043 nan 8.310 nan 0.000 0.529 111 I N 0.970 121.412 120.570 -0.214 0.000 2.185 111 I HA 0.014 4.189 4.170 0.008 0.000 0.235 111 I C 2.003 177.931 176.117 -0.314 0.000 1.069 111 I CA 1.100 62.243 61.300 -0.262 0.000 1.354 111 I CB -0.273 37.529 38.000 -0.330 0.000 1.093 111 I HN 0.255 nan 8.210 nan 0.000 0.411 112 L N 0.918 121.912 121.223 -0.381 0.000 2.599 112 L HA 0.064 4.409 4.340 0.008 0.000 0.230 112 L C 2.429 179.148 176.870 -0.252 0.000 1.141 112 L CA -0.011 54.583 54.840 -0.410 0.000 0.877 112 L CB -0.411 41.345 42.059 -0.504 0.000 1.009 112 L HN 0.228 nan 8.230 nan 0.000 0.447 113 A N -0.763 121.941 122.820 -0.193 0.000 2.070 113 A HA -0.176 4.149 4.320 0.008 0.000 0.220 113 A C 1.112 178.627 177.584 -0.114 0.000 1.159 113 A CA 0.713 52.672 52.037 -0.131 0.000 0.656 113 A CB -0.341 18.596 19.000 -0.105 0.000 0.800 113 A HN 0.370 nan 8.150 nan 0.000 0.453 114 D N -0.296 120.024 120.400 -0.132 0.000 2.338 114 D HA 0.179 4.824 4.640 0.008 0.000 0.255 114 D C -1.807 174.434 176.300 -0.098 0.000 1.237 114 D CA -1.830 52.108 54.000 -0.103 0.000 0.883 114 D CB 1.192 41.930 40.800 -0.104 0.000 1.087 114 D HN 0.024 nan 8.370 nan 0.000 0.485 115 P HA -0.123 nan 4.420 nan 0.000 0.216 115 P C 1.164 178.445 177.300 -0.032 0.000 1.150 115 P CA 0.878 63.948 63.100 -0.049 0.000 0.837 115 P CB 0.395 32.076 31.700 -0.032 0.000 0.786 116 E N -0.690 119.494 120.200 -0.027 0.000 2.038 116 E HA -0.194 4.161 4.350 0.008 0.000 0.195 116 E C 1.911 178.521 176.600 0.016 0.000 1.000 116 E CA 1.123 57.520 56.400 -0.005 0.000 0.803 116 E CB -0.825 28.863 29.700 -0.020 0.000 0.750 116 E HN 0.145 nan 8.360 nan 0.000 0.448 117 L N 0.825 122.032 121.223 -0.027 0.000 2.093 117 L HA -0.059 4.286 4.340 0.008 0.000 0.208 117 L C 2.211 179.078 176.870 -0.004 0.000 1.085 117 L CA 1.789 56.625 54.840 -0.007 0.000 0.755 117 L CB -0.607 41.383 42.059 -0.116 0.000 0.904 117 L HN 0.007 nan 8.230 nan 0.000 0.435 118 A N -0.610 122.147 122.820 -0.105 0.000 1.933 118 A HA -0.097 4.228 4.320 0.008 0.000 0.218 118 A C 2.436 180.023 177.584 0.005 0.000 1.175 118 A CA 1.703 53.666 52.037 -0.122 0.000 0.628 118 A CB -1.015 17.909 19.000 -0.127 0.000 0.814 118 A HN 0.536 nan 8.150 nan 0.000 0.444 119 A N -1.595 121.248 122.820 0.038 0.000 1.873 119 A HA -0.084 4.241 4.320 0.008 0.000 0.215 119 A C 2.119 179.765 177.584 0.104 0.000 1.186 119 A CA 1.557 53.630 52.037 0.061 0.000 0.616 119 A CB -0.869 18.166 19.000 0.058 0.000 0.823 119 A HN 0.640 nan 8.150 nan 0.000 0.442 120 Y N -0.667 119.640 120.300 0.013 0.000 2.193 120 Y HA -0.251 4.303 4.550 0.007 0.000 0.285 120 Y C 1.918 177.749 175.900 -0.115 0.000 1.166 120 Y CA 1.824 59.930 58.100 0.010 0.000 1.181 120 Y CB -0.501 37.988 38.460 0.049 0.000 0.976 120 Y HN 0.336 nan 8.280 nan 0.000 0.520 121 F N -0.325 119.420 119.950 -0.342 0.000 2.365 121 F HA -0.165 4.367 4.527 0.009 0.000 0.300 121 F C 1.972 177.525 175.800 -0.412 0.000 1.090 121 F CA 1.320 58.864 58.000 -0.761 0.000 1.408 121 F CB -0.125 38.559 39.000 -0.527 0.000 1.060 121 F HN 0.051 nan 8.300 nan 0.000 0.534 122 D N 0.194 120.562 120.400 -0.053 0.000 2.363 122 D HA 0.034 4.679 4.640 0.008 0.000 0.220 122 D C 0.177 176.471 176.300 -0.009 0.000 0.994 122 D CA 0.471 54.465 54.000 -0.010 0.000 0.890 122 D CB 0.048 40.856 40.800 0.014 0.000 0.906 122 D HN 0.105 nan 8.370 nan 0.000 0.530 123 I N -0.898 119.649 120.570 -0.039 0.000 2.354 123 I HA 0.487 4.662 4.170 0.008 0.000 0.292 123 I C 1.187 177.293 176.117 -0.019 0.000 0.989 123 I CA -0.239 61.037 61.300 -0.039 0.000 1.188 123 I CB 1.994 39.930 38.000 -0.107 0.000 1.342 123 I HN 0.049 nan 8.210 nan 0.000 0.457 124 G N 4.118 112.897 108.800 -0.035 0.000 2.977 124 G HA2 -0.189 3.776 3.960 0.008 0.000 0.211 124 G HA3 -0.189 3.776 3.960 0.008 0.000 0.211 124 G C 0.255 175.141 174.900 -0.023 0.000 0.994 124 G CA 0.037 45.089 45.100 -0.080 0.000 0.795 124 G HN 0.657 nan 8.290 nan 0.000 0.518 125 D N 1.095 121.524 120.400 0.047 0.000 2.427 125 D HA 0.281 4.926 4.640 0.008 0.000 0.224 125 D C 1.286 177.611 176.300 0.041 0.000 1.157 125 D CA 0.119 54.188 54.000 0.115 0.000 0.828 125 D CB 0.266 41.281 40.800 0.358 0.000 0.974 125 D HN 0.293 nan 8.370 nan 0.000 0.498 126 E N 0.947 121.152 120.200 0.009 0.000 2.153 126 E HA -0.068 4.287 4.350 0.008 0.000 0.194 126 E C 2.136 178.713 176.600 -0.038 0.000 0.988 126 E CA 1.578 57.973 56.400 -0.009 0.000 0.811 126 E CB -0.308 29.387 29.700 -0.009 0.000 0.746 126 E HN 0.456 nan 8.360 nan 0.000 0.466 127 A N 0.459 123.250 122.820 -0.047 0.000 1.968 127 A HA -0.091 4.234 4.320 0.008 0.000 0.217 127 A C 2.159 179.673 177.584 -0.117 0.000 1.169 127 A CA 0.848 52.844 52.037 -0.068 0.000 0.638 127 A CB -0.487 18.479 19.000 -0.057 0.000 0.812 127 A HN 0.186 nan 8.150 nan 0.000 0.446 128 I N -0.457 120.018 120.570 -0.158 0.000 2.252 128 I HA -0.196 3.979 4.170 0.008 0.000 0.245 128 I C 2.268 178.202 176.117 -0.304 0.000 1.102 128 I CA 1.029 62.140 61.300 -0.315 0.000 1.385 128 I CB -0.397 37.300 38.000 -0.506 0.000 1.064 128 I HN 0.129 nan 8.210 nan 0.000 0.414 129 V N 0.963 120.759 119.914 -0.196 0.000 2.407 129 V HA -0.298 3.827 4.120 0.008 0.000 0.248 129 V C 2.521 178.548 176.094 -0.111 0.000 1.055 129 V CA 2.127 64.341 62.300 -0.144 0.000 1.049 129 V CB -0.697 31.089 31.823 -0.061 0.000 0.662 129 V HN 0.515 nan 8.190 nan 0.000 0.455 130 E N 0.146 120.292 120.200 -0.091 0.000 2.058 130 E HA -0.218 4.137 4.350 0.008 0.000 0.194 130 E C 2.213 178.765 176.600 -0.080 0.000 0.997 130 E CA 1.942 58.300 56.400 -0.069 0.000 0.801 130 E CB -0.082 29.584 29.700 -0.056 0.000 0.746 130 E HN 0.403 nan 8.360 nan 0.000 0.450 131 V N 1.286 121.133 119.914 -0.111 0.000 2.358 131 V HA -0.255 3.869 4.120 0.008 0.000 0.246 131 V C 2.486 178.512 176.094 -0.114 0.000 1.047 131 V CA 1.525 63.759 62.300 -0.110 0.000 1.035 131 V CB -0.416 31.326 31.823 -0.134 0.000 0.658 131 V HN 0.343 nan 8.190 nan 0.000 0.452 132 L N 0.076 121.205 121.223 -0.158 0.000 2.042 132 L HA -0.195 4.150 4.340 0.008 0.000 0.210 132 L C 2.474 179.297 176.870 -0.078 0.000 1.076 132 L CA 1.539 56.297 54.840 -0.136 0.000 0.749 132 L CB -0.802 41.143 42.059 -0.191 0.000 0.893 132 L HN 0.376 nan 8.230 nan 0.000 0.432 133 N N 0.331 118.990 118.700 -0.068 0.000 2.084 133 N HA -0.159 4.586 4.740 0.008 0.000 0.190 133 N C 1.912 177.410 175.510 -0.021 0.000 1.030 133 N CA 1.258 54.289 53.050 -0.031 0.000 0.849 133 N CB -0.243 38.230 38.487 -0.024 0.000 1.012 133 N HN 0.265 nan 8.380 nan 0.000 0.423 134 R N 0.288 120.769 120.500 -0.032 0.000 2.120 134 R HA 0.028 4.373 4.340 0.008 0.000 0.234 134 R C 1.390 177.680 176.300 -0.017 0.000 1.123 134 R CA 1.267 57.353 56.100 -0.023 0.000 0.975 134 R CB -0.135 30.147 30.300 -0.030 0.000 0.866 134 R HN 0.156 nan 8.270 nan 0.000 0.446 135 A N 0.349 123.155 122.820 -0.024 0.000 2.379 135 A HA 0.180 4.505 4.320 0.008 0.000 0.236 135 A C 0.572 178.157 177.584 0.002 0.000 1.272 135 A CA -0.209 51.820 52.037 -0.014 0.000 0.886 135 A CB 0.248 19.233 19.000 -0.025 0.000 0.962 135 A HN 0.066 nan 8.150 nan 0.000 0.504 143 P HA 0.160 nan 4.420 nan 0.000 0.271 143 P C -2.607 174.814 177.300 0.203 0.000 1.233 143 P CA -0.881 62.291 63.100 0.119 0.000 0.795 143 P CB -0.024 31.702 31.700 0.045 0.000 0.936 144 P HA 0.004 nan 4.420 nan 0.000 0.260 144 P C 0.693 178.103 177.300 0.183 0.000 1.185 144 P CA 0.923 64.108 63.100 0.142 0.000 0.763 144 P CB 0.001 31.763 31.700 0.103 0.000 0.776 145 G N 3.150 112.045 108.800 0.158 0.000 2.179 145 G HA2 -0.259 3.706 3.960 0.008 0.000 0.257 145 G HA3 -0.259 3.706 3.960 0.008 0.000 0.257 145 G C 0.764 175.761 174.900 0.161 0.000 1.010 145 G CA 0.207 45.386 45.100 0.132 0.000 0.736 145 G HN 0.629 nan 8.290 nan 0.000 0.513 146 W N 0.148 121.459 121.300 0.018 0.000 2.407 146 W HA 0.058 4.721 4.660 0.005 0.000 0.305 146 W C 2.249 178.712 176.519 -0.093 0.000 1.196 146 W CA 1.884 59.224 57.345 -0.009 0.000 1.311 146 W CB -0.554 28.927 29.460 0.035 0.000 1.135 146 W HN 0.528 nan 8.180 nan 0.000 0.514 147 A N 1.300 124.040 122.820 -0.133 0.000 1.917 147 A HA -0.284 4.041 4.320 0.008 0.000 0.219 147 A C 2.107 179.562 177.584 -0.215 0.000 1.182 147 A CA 2.154 54.034 52.037 -0.261 0.000 0.633 147 A CB -1.186 17.712 19.000 -0.170 0.000 0.819 147 A HN 0.432 nan 8.150 nan 0.000 0.448 148 R N -0.333 120.098 120.500 -0.115 0.000 2.091 148 R HA -0.154 4.191 4.340 0.008 0.000 0.238 148 R C 2.352 178.661 176.300 0.015 0.000 1.136 148 R CA 1.651 57.736 56.100 -0.025 0.000 0.959 148 R CB -0.293 30.045 30.300 0.064 0.000 0.856 148 R HN 0.567 nan 8.270 nan 0.000 0.437 149 R N -0.131 120.286 120.500 -0.138 0.000 2.096 149 R HA -0.085 4.260 4.340 0.008 0.000 0.235 149 R C 2.291 178.385 176.300 -0.344 0.000 1.127 149 R CA 1.538 57.500 56.100 -0.230 0.000 0.968 149 R CB -0.289 29.730 30.300 -0.468 0.000 0.861 149 R HN 0.132 nan 8.270 nan 0.000 0.440 150 V N 0.738 120.329 119.914 -0.539 0.000 2.427 150 V HA -0.216 3.909 4.120 0.008 0.000 0.248 150 V C 1.911 177.858 176.094 -0.244 0.000 1.051 150 V CA 1.526 63.559 62.300 -0.445 0.000 1.048 150 V CB -0.556 30.989 31.823 -0.464 0.000 0.666 150 V HN 0.198 nan 8.190 nan 0.000 0.456 151 F N 0.063 119.800 119.950 -0.355 0.000 2.095 151 F HA -0.213 4.319 4.527 0.007 0.000 0.298 151 F C 1.989 177.536 175.800 -0.422 0.000 1.104 151 F CA 1.808 59.551 58.000 -0.428 0.000 1.232 151 F CB -0.355 38.296 39.000 -0.582 0.000 0.987 151 F HN 0.166 nan 8.300 nan 0.000 0.475 152 W N -0.027 121.225 121.300 -0.080 0.000 2.519 152 W HA 0.061 4.725 4.660 0.007 0.000 0.266 152 W C 2.473 178.859 176.519 -0.222 0.000 1.253 152 W CA 0.854 58.101 57.345 -0.164 0.000 1.274 152 W CB -0.618 28.809 29.460 -0.055 0.000 1.114 152 W HN 0.102 nan 8.180 nan 0.000 0.596 153 A N 0.306 123.100 122.820 -0.043 0.000 1.898 153 A HA -0.147 4.178 4.320 0.008 0.000 0.216 153 A C 1.898 179.413 177.584 -0.115 0.000 1.181 153 A CA 1.212 53.205 52.037 -0.074 0.000 0.620 153 A CB -0.889 18.042 19.000 -0.116 0.000 0.819 153 A HN 0.282 nan 8.150 nan 0.000 0.442 154 L N -1.031 120.059 121.223 -0.221 0.000 2.093 154 L HA -0.178 4.167 4.340 0.008 0.000 0.208 154 L C 2.770 179.460 176.870 -0.300 0.000 1.085 154 L CA 0.822 55.510 54.840 -0.254 0.000 0.755 154 L CB -0.517 41.356 42.059 -0.311 0.000 0.904 154 L HN 0.320 nan 8.230 nan 0.000 0.435 155 M N -0.395 118.965 119.600 -0.399 0.000 2.108 155 M HA -0.258 4.227 4.480 0.008 0.000 0.261 155 M C 2.281 178.507 176.300 -0.124 0.000 1.066 155 M CA 1.697 56.787 55.300 -0.350 0.000 1.107 155 M CB -1.018 31.444 32.600 -0.230 0.000 1.356 155 M HN 0.365 nan 8.290 nan 0.000 0.406 156 Q N -0.091 119.743 119.800 0.058 0.000 2.061 156 Q HA -0.166 4.178 4.340 0.008 0.000 0.204 156 Q C 2.005 178.073 176.000 0.113 0.000 0.984 156 Q CA 2.196 58.111 55.803 0.186 0.000 0.846 156 Q CB -0.087 28.728 28.738 0.128 0.000 0.902 156 Q HN 0.488 nan 8.270 nan 0.000 0.421 157 A N 0.455 123.282 122.820 0.011 0.000 1.940 157 A HA -0.150 4.175 4.320 0.008 0.000 0.219 157 A C 2.254 179.816 177.584 -0.037 0.000 1.176 157 A CA 1.741 53.772 52.037 -0.010 0.000 0.631 157 A CB -1.337 17.637 19.000 -0.043 0.000 0.814 157 A HN 0.633 nan 8.150 nan 0.000 0.446 158 G N -1.609 107.119 108.800 -0.119 0.000 2.418 158 G HA2 -0.214 3.750 3.960 0.008 0.000 0.217 158 G HA3 -0.214 3.750 3.960 0.008 0.000 0.217 158 G C 1.432 176.249 174.900 -0.138 0.000 1.158 158 G CA 1.200 46.189 45.100 -0.186 0.000 0.771 158 G HN 0.532 nan 8.290 nan 0.000 0.545 159 Y N 1.093 121.389 120.300 -0.007 0.000 2.181 159 Y HA -0.049 4.505 4.550 0.007 0.000 0.288 159 Y C 2.850 178.761 175.900 0.018 0.000 1.146 159 Y CA 1.510 59.622 58.100 0.020 0.000 1.164 159 Y CB -0.330 38.161 38.460 0.051 0.000 0.982 159 Y HN 0.315 nan 8.280 nan 0.000 0.515 160 E N -0.377 119.921 120.200 0.163 0.000 2.106 160 E HA -0.175 4.180 4.350 0.008 0.000 0.192 160 E C 2.411 179.039 176.600 0.048 0.000 0.984 160 E CA 0.972 57.426 56.400 0.091 0.000 0.806 160 E CB -0.288 29.449 29.700 0.062 0.000 0.750 160 E HN 0.445 nan 8.360 nan 0.000 0.458 161 A N 1.464 124.297 122.820 0.022 0.000 1.902 161 A HA -0.115 4.210 4.320 0.008 0.000 0.217 161 A C 2.409 179.997 177.584 0.007 0.000 1.181 161 A CA 1.638 53.675 52.037 -0.001 0.000 0.623 161 A CB -0.741 18.241 19.000 -0.029 0.000 0.818 161 A HN 0.294 nan 8.150 nan 0.000 0.443 162 A N -0.281 122.549 122.820 0.017 0.000 1.908 162 A HA -0.206 4.119 4.320 0.008 0.000 0.218 162 A C 2.110 179.720 177.584 0.044 0.000 1.181 162 A CA 1.940 53.996 52.037 0.031 0.000 0.627 162 A CB -0.492 18.542 19.000 0.056 0.000 0.818 162 A HN 0.525 nan 8.150 nan 0.000 0.445 163 K N -0.577 119.858 120.400 0.060 0.000 2.152 163 K HA -0.171 4.154 4.320 0.008 0.000 0.206 163 K C 0.816 177.428 176.600 0.022 0.000 1.048 163 K CA 1.480 57.793 56.287 0.043 0.000 0.933 163 K CB -0.194 32.335 32.500 0.048 0.000 0.721 163 K HN 0.404 nan 8.250 nan 0.000 0.447 164 D N -0.951 119.459 120.400 0.018 0.000 2.363 164 D HA 0.006 4.651 4.640 0.008 0.000 0.226 164 D C 0.937 177.242 176.300 0.008 0.000 1.020 164 D CA 0.898 54.903 54.000 0.009 0.000 0.892 164 D CB 0.466 41.269 40.800 0.005 0.000 0.900 164 D HN 0.418 nan 8.370 nan 0.000 0.531 165 G N 0.853 109.659 108.800 0.011 0.000 2.141 165 G HA2 -0.312 3.653 3.960 0.008 0.000 0.231 165 G HA3 -0.312 3.653 3.960 0.008 0.000 0.231 165 G C 0.293 175.198 174.900 0.008 0.000 0.984 165 G CA 0.207 45.314 45.100 0.011 0.000 0.660 165 G HN 0.345 nan 8.290 nan 0.000 0.525 166 M N 2.320 121.923 119.600 0.004 0.000 2.238 166 M HA 0.416 4.901 4.480 0.008 0.000 0.347 166 M C -1.486 174.815 176.300 0.002 0.000 1.173 166 M CA -1.346 53.953 55.300 -0.002 0.000 1.147 166 M CB 0.578 33.170 32.600 -0.013 0.000 1.547 166 M HN 0.080 nan 8.290 nan 0.000 0.455 167 P HA 0.069 nan 4.420 nan 0.000 0.271 167 P C -0.471 176.839 177.300 0.017 0.000 1.218 167 P CA -0.030 63.083 63.100 0.023 0.000 0.780 167 P CB 0.652 32.378 31.700 0.043 0.000 0.901 168 R N 1.426 121.941 120.500 0.025 0.000 2.096 168 R HA -0.262 4.083 4.340 0.008 0.000 0.240 168 R C 2.258 178.571 176.300 0.021 0.000 1.139 168 R CA 1.970 58.076 56.100 0.011 0.000 0.952 168 R CB -0.823 29.488 30.300 0.020 0.000 0.854 168 R HN 0.621 nan 8.270 nan 0.000 0.436 169 H N 0.356 119.410 119.070 -0.027 0.000 2.353 169 H HA -0.151 4.410 4.556 0.009 0.000 0.298 169 H C 1.875 177.184 175.328 -0.032 0.000 1.103 169 H CA 2.403 58.435 56.048 -0.028 0.000 1.293 169 H CB -0.063 29.687 29.762 -0.020 0.000 1.372 169 H HN 0.350 nan 8.280 nan 0.000 0.501 170 Q N -0.490 119.196 119.800 -0.190 0.000 2.172 170 Q HA -0.037 4.308 4.340 0.008 0.000 0.200 170 Q C 2.516 178.398 176.000 -0.195 0.000 0.964 170 Q CA 1.408 57.065 55.803 -0.244 0.000 0.855 170 Q CB 0.155 28.835 28.738 -0.097 0.000 0.918 170 Q HN 0.567 nan 8.270 nan 0.000 0.444 171 I N -0.181 120.305 120.570 -0.140 0.000 2.252 171 I HA -0.234 3.941 4.170 0.008 0.000 0.245 171 I C 2.144 178.164 176.117 -0.161 0.000 1.102 171 I CA 0.786 62.006 61.300 -0.135 0.000 1.385 171 I CB -0.289 37.641 38.000 -0.118 0.000 1.064 171 I HN 0.025 nan 8.210 nan 0.000 0.414 172 V N 0.856 120.674 119.914 -0.159 0.000 2.343 172 V HA -0.294 3.831 4.120 0.008 0.000 0.247 172 V C 2.099 178.098 176.094 -0.159 0.000 1.051 172 V CA 2.009 64.223 62.300 -0.143 0.000 1.036 172 V CB -0.661 31.111 31.823 -0.085 0.000 0.654 172 V HN 0.381 nan 8.190 nan 0.000 0.451 173 D N 0.345 120.605 120.400 -0.234 0.000 2.117 173 D HA -0.124 4.520 4.640 0.008 0.000 0.197 173 D C 2.224 178.437 176.300 -0.144 0.000 0.987 173 D CA 1.664 55.541 54.000 -0.206 0.000 0.829 173 D CB -0.347 40.270 40.800 -0.305 0.000 0.961 173 D HN 0.429 nan 8.370 nan 0.000 0.460 174 A N 0.440 123.172 122.820 -0.147 0.000 1.902 174 A HA -0.130 4.195 4.320 0.008 0.000 0.217 174 A C 2.379 179.896 177.584 -0.112 0.000 1.181 174 A CA 0.879 52.849 52.037 -0.113 0.000 0.623 174 A CB -0.647 18.289 19.000 -0.106 0.000 0.818 174 A HN 0.208 nan 8.150 nan 0.000 0.443 175 I N -0.731 119.756 120.570 -0.139 0.000 2.202 175 I HA -0.255 3.919 4.170 0.008 0.000 0.242 175 I C 2.583 178.626 176.117 -0.122 0.000 1.091 175 I CA 1.119 62.323 61.300 -0.160 0.000 1.368 175 I CB -0.286 37.580 38.000 -0.223 0.000 1.058 175 I HN 0.266 nan 8.210 nan 0.000 0.410 176 M N -0.131 119.409 119.600 -0.100 0.000 2.117 176 M HA -0.144 4.341 4.480 0.008 0.000 0.262 176 M C 2.405 178.675 176.300 -0.050 0.000 1.065 176 M CA 1.831 57.092 55.300 -0.064 0.000 1.114 176 M CB -1.618 30.951 32.600 -0.052 0.000 1.361 176 M HN 0.204 nan 8.290 nan 0.000 0.408 177 T N 0.541 115.061 114.554 -0.056 0.000 2.821 177 T HA -0.071 4.284 4.350 0.008 0.000 0.267 177 T C 2.115 176.795 174.700 -0.032 0.000 1.046 177 T CA 1.665 63.742 62.100 -0.039 0.000 1.139 177 T CB -0.114 68.729 68.868 -0.042 0.000 0.871 177 T HN 0.353 nan 8.240 nan 0.000 0.454 178 S N 1.180 116.852 115.700 -0.047 0.000 2.383 178 S HA 0.099 4.574 4.470 0.008 0.000 0.227 178 S C 2.000 176.583 174.600 -0.028 0.000 1.026 178 S CA 0.637 58.814 58.200 -0.038 0.000 0.981 178 S CB -0.373 62.791 63.200 -0.061 0.000 0.818 178 S HN 0.351 nan 8.310 nan 0.000 0.472 179 L N 1.289 122.487 121.223 -0.041 0.000 2.083 179 L HA -0.127 4.218 4.340 0.008 0.000 0.209 179 L C 2.807 179.677 176.870 -0.001 0.000 1.083 179 L CA 1.608 56.433 54.840 -0.026 0.000 0.752 179 L CB -0.849 41.197 42.059 -0.021 0.000 0.899 179 L HN 0.487 nan 8.230 nan 0.000 0.433 180 T N -6.437 108.116 114.554 -0.000 0.000 3.051 180 T HA 0.066 4.421 4.350 0.008 0.000 0.255 180 T C 1.486 176.201 174.700 0.024 0.000 1.085 180 T CA 0.820 62.927 62.100 0.012 0.000 1.109 180 T CB 0.332 69.202 68.868 0.003 0.000 0.921 180 T HN 0.152 nan 8.240 nan 0.000 0.488 181 S N -0.349 115.363 115.700 0.020 0.000 2.679 181 S HA 0.590 5.065 4.470 0.008 0.000 0.258 181 S C 1.074 175.693 174.600 0.032 0.000 1.068 181 S CA -0.156 58.059 58.200 0.024 0.000 1.115 181 S CB 0.851 64.058 63.200 0.011 0.000 1.078 181 S HN 1.055 nan 8.310 nan 0.000 0.603 182 G N 2.680 111.500 108.800 0.033 0.000 2.642 182 G HA2 -0.244 3.721 3.960 0.008 0.000 0.231 182 G HA3 -0.244 3.721 3.960 0.008 0.000 0.231 182 G C 0.357 175.269 174.900 0.020 0.000 1.338 182 G CA -0.034 45.090 45.100 0.039 0.000 0.883 182 G HN 0.766 nan 8.290 nan 0.000 0.570 183 I N -1.505 119.079 120.570 0.023 0.000 4.139 183 I HA 0.569 4.743 4.170 0.008 0.000 0.335 183 I C 0.973 177.098 176.117 0.012 0.000 1.327 183 I CA 0.244 61.550 61.300 0.011 0.000 1.112 183 I CB 0.013 38.017 38.000 0.008 0.000 1.058 183 I HN 0.764 nan 8.210 nan 0.000 0.396 184 I N -1.601 118.980 120.570 0.019 0.000 3.074 184 I HA 0.690 4.865 4.170 0.008 0.000 0.310 184 I C -1.031 175.096 176.117 0.017 0.000 1.153 184 I CA -0.626 60.683 61.300 0.016 0.000 0.993 184 I CB 2.487 40.497 38.000 0.017 0.000 1.237 184 I HN -0.246 nan 8.210 nan 0.000 0.443 185 T N 4.409 118.970 114.554 0.012 0.000 2.847 185 T HA 0.543 4.898 4.350 0.008 0.000 0.291 185 T C 0.004 174.709 174.700 0.009 0.000 0.998 185 T CA -0.432 61.674 62.100 0.011 0.000 0.967 185 T CB 1.040 69.913 68.868 0.009 0.000 0.954 185 T HN 0.400 nan 8.240 nan 0.000 0.441 186 L N 0.000 121.228 121.223 0.009 0.000 2.949 186 L HA 0.000 4.345 4.340 0.008 0.000 0.249 186 L CA 0.000 54.843 54.840 0.005 0.000 0.813 186 L CB 0.000 42.061 42.059 0.004 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502