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 1x8z_1_C DATA FIRST_RESID 0 DATA SEQUENCE DSSEMSTIcD KTLNPSFcLK FLNTKFASPN LQALAKTTLD STQARATQTL DATA SEQUENCE KKLQSIIDGG VDPRSKLAYR ScVDEYESAI GNLEEAFEHL ASGDGMGMNM DATA SEQUENCE KVSAALDGAD TcLDDVKRLR SVDSSVVNNS KTIKNLCGIA LVISNMLPRN 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.294 176.300 -0.010 0.000 2.045 0 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 0 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 1 S N -0.184 115.512 115.700 -0.006 0.000 2.552 1 S HA 0.521 4.991 4.470 -0.000 0.000 0.246 1 S C 0.397 174.995 174.600 -0.003 0.000 1.019 1 S CA -0.158 58.039 58.200 -0.005 0.000 1.045 1 S CB 0.298 63.497 63.200 -0.002 0.000 0.784 1 S HN 0.213 nan 8.310 nan 0.000 0.453 2 S N 0.503 116.200 115.700 -0.005 0.000 2.787 2 S HA 0.246 4.716 4.470 -0.000 0.000 0.255 2 S C 1.094 175.691 174.600 -0.004 0.000 1.051 2 S CA -0.302 57.897 58.200 -0.002 0.000 1.124 2 S CB 0.237 63.437 63.200 -0.000 0.000 1.104 2 S HN 0.399 nan 8.310 nan 0.000 0.623 3 E N 2.424 122.617 120.200 -0.012 0.000 2.049 3 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 3 E C 1.971 178.561 176.600 -0.016 0.000 1.007 3 E CA 1.595 57.984 56.400 -0.018 0.000 0.809 3 E CB -0.188 29.492 29.700 -0.033 0.000 0.749 3 E HN 0.323 nan 8.360 nan 0.000 0.450 4 M N 0.035 119.624 119.600 -0.018 0.000 2.088 4 M HA -0.224 4.256 4.480 -0.000 0.000 0.256 4 M C 2.481 178.789 176.300 0.014 0.000 1.071 4 M CA 1.658 56.954 55.300 -0.007 0.000 1.097 4 M CB -1.421 31.179 32.600 0.000 0.000 1.315 4 M HN 0.118 nan 8.290 nan 0.000 0.406 5 S N -0.133 115.576 115.700 0.014 0.000 2.359 5 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 5 S C 1.973 176.585 174.600 0.020 0.000 1.039 5 S CA 2.234 60.447 58.200 0.021 0.000 1.042 5 S CB -0.310 62.899 63.200 0.015 0.000 0.915 5 S HN 0.532 nan 8.310 nan 0.000 0.439 6 T N 2.481 117.042 114.554 0.011 0.000 2.635 6 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 6 T C 1.730 176.439 174.700 0.014 0.000 1.040 6 T CA 1.785 63.891 62.100 0.010 0.000 1.156 6 T CB -0.470 68.400 68.868 0.002 0.000 0.863 6 T HN 0.416 nan 8.240 nan 0.000 0.430 7 I N 0.448 121.025 120.570 0.012 0.000 2.286 7 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 7 I C 2.525 178.665 176.117 0.038 0.000 1.115 7 I CA 0.804 62.115 61.300 0.018 0.000 1.392 7 I CB -0.340 37.666 38.000 0.010 0.000 1.065 7 I HN 0.358 nan 8.210 nan 0.000 0.418 8 c N 0.489 119.118 118.600 0.048 0.000 2.450 8 c HA -0.103 4.467 4.570 -0.000 0.000 0.279 8 c C 2.211 176.335 174.090 0.057 0.000 1.335 8 c CA 0.450 56.821 56.329 0.070 0.000 1.749 8 c CB -0.957 41.603 42.510 0.083 0.000 1.963 8 c HN 0.492 nan 8.230 nan 0.000 0.501 9 D N 0.880 121.304 120.400 0.041 0.000 2.310 9 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 9 D C 1.903 178.220 176.300 0.027 0.000 0.965 9 D CA 0.943 54.962 54.000 0.033 0.000 0.879 9 D CB -0.261 40.553 40.800 0.024 0.000 0.921 9 D HN 0.560 nan 8.370 nan 0.000 0.510 10 K N -0.237 120.179 120.400 0.027 0.000 2.426 10 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 10 K C 0.778 177.392 176.600 0.023 0.000 1.028 10 K CA 0.231 56.531 56.287 0.021 0.000 1.047 10 K CB 0.548 33.059 32.500 0.018 0.000 0.821 10 K HN -0.019 nan 8.250 nan 0.000 0.513 11 T N 0.637 115.211 114.554 0.033 0.000 2.810 11 T HA 0.190 4.540 4.350 -0.000 0.000 0.277 11 T C 1.300 176.013 174.700 0.020 0.000 0.973 11 T CA -0.428 61.691 62.100 0.032 0.000 0.949 11 T CB 0.987 69.890 68.868 0.059 0.000 1.075 11 T HN -0.012 nan 8.240 nan 0.000 0.537 12 L N 0.277 121.503 121.223 0.005 0.000 2.375 12 L HA 0.232 4.572 4.340 -0.000 0.000 0.215 12 L C 1.117 177.987 176.870 0.001 0.000 1.108 12 L CA 0.775 55.611 54.840 -0.006 0.000 0.830 12 L CB 0.054 42.097 42.059 -0.028 0.000 0.959 12 L HN 0.586 nan 8.230 nan 0.000 0.457 13 N N -0.576 118.132 118.700 0.013 0.000 2.844 13 N HA 0.167 4.907 4.740 -0.000 0.000 0.268 13 N C -2.066 173.513 175.510 0.116 0.000 1.574 13 N CA -1.342 51.735 53.050 0.045 0.000 0.838 13 N CB 1.118 39.601 38.487 -0.007 0.000 1.177 13 N HN -0.195 nan 8.380 nan 0.000 0.495 14 P HA -0.266 nan 4.420 nan 0.000 0.217 14 P C 1.453 178.827 177.300 0.123 0.000 1.158 14 P CA 1.536 64.695 63.100 0.098 0.000 0.887 14 P CB 0.201 31.940 31.700 0.064 0.000 0.792 15 S N -1.177 114.593 115.700 0.118 0.000 2.353 15 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 15 S C 1.929 176.622 174.600 0.154 0.000 1.035 15 S CA 1.312 59.579 58.200 0.113 0.000 1.025 15 S CB -1.952 61.305 63.200 0.095 0.000 0.902 15 S HN 0.118 nan 8.310 nan 0.000 0.440 16 F N 2.131 122.110 119.950 0.050 0.000 2.043 16 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 16 F C 2.892 178.762 175.800 0.118 0.000 1.121 16 F CA 1.672 59.712 58.000 0.066 0.000 1.199 16 F CB -1.155 37.864 39.000 0.033 0.000 0.968 16 F HN 0.455 nan 8.300 nan 0.000 0.478 17 c N 1.242 120.123 118.600 0.467 0.000 2.367 17 c HA -0.239 4.331 4.570 -0.000 0.000 0.276 17 c C 2.769 176.980 174.090 0.201 0.000 1.195 17 c CA 1.547 58.100 56.329 0.372 0.000 1.756 17 c CB -1.666 41.013 42.510 0.280 0.000 2.046 17 c HN 0.654 nan 8.230 nan 0.000 0.453 18 L N 0.918 122.217 121.223 0.128 0.000 2.127 18 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 18 L C 2.570 179.455 176.870 0.025 0.000 1.089 18 L CA 2.381 57.263 54.840 0.070 0.000 0.757 18 L CB -1.250 40.842 42.059 0.054 0.000 0.899 18 L HN 0.572 nan 8.230 nan 0.000 0.434 19 K N -0.980 119.416 120.400 -0.007 0.000 2.007 19 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 19 K C 2.198 178.750 176.600 -0.080 0.000 1.047 19 K CA 1.379 57.631 56.287 -0.058 0.000 0.937 19 K CB -0.317 32.123 32.500 -0.099 0.000 0.718 19 K HN 0.121 nan 8.250 nan 0.000 0.438 20 F N 1.415 121.201 119.950 -0.272 0.000 2.102 20 F HA -0.204 4.323 4.527 0.000 0.000 0.298 20 F C 1.662 177.431 175.800 -0.052 0.000 1.105 20 F CA 1.184 59.041 58.000 -0.238 0.000 1.239 20 F CB -0.376 38.407 39.000 -0.361 0.000 0.991 20 F HN -0.005 nan 8.300 nan 0.000 0.474 21 L N 0.874 122.020 121.223 -0.129 0.000 2.046 21 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 21 L C 2.137 178.986 176.870 -0.035 0.000 1.077 21 L CA 1.772 56.570 54.840 -0.071 0.000 0.747 21 L CB -1.566 40.553 42.059 0.099 0.000 0.896 21 L HN 0.244 nan 8.230 nan 0.000 0.432 22 N N -1.667 117.006 118.700 -0.045 0.000 2.120 22 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 22 N C 1.546 177.001 175.510 -0.092 0.000 1.024 22 N CA 1.626 54.656 53.050 -0.034 0.000 0.852 22 N CB -0.018 38.452 38.487 -0.027 0.000 1.003 22 N HN 0.320 nan 8.380 nan 0.000 0.424 23 T N 1.245 115.702 114.554 -0.162 0.000 2.746 23 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 23 T C 1.714 176.246 174.700 -0.279 0.000 1.039 23 T CA 1.027 63.012 62.100 -0.191 0.000 1.142 23 T CB 0.034 68.790 68.868 -0.186 0.000 0.866 23 T HN 0.138 nan 8.240 nan 0.000 0.444 24 K N 0.417 120.543 120.400 -0.457 0.000 2.116 24 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 24 K C 0.930 177.066 176.600 -0.774 0.000 1.052 24 K CA 0.915 56.787 56.287 -0.692 0.000 0.952 24 K CB -0.199 31.674 32.500 -1.045 0.000 0.729 24 K HN 0.421 nan 8.250 nan 0.000 0.446 25 F N -0.159 119.686 119.950 -0.174 0.000 2.791 25 F HA 0.329 4.856 4.527 0.000 0.000 0.308 25 F C 1.452 177.203 175.800 -0.082 0.000 1.138 25 F CA -0.461 57.474 58.000 -0.108 0.000 1.294 25 F CB -0.016 38.928 39.000 -0.094 0.000 0.975 25 F HN -0.138 nan 8.300 nan 0.000 0.512 26 A N -0.372 122.455 122.820 0.013 0.000 1.821 26 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 26 A C 1.277 178.867 177.584 0.009 0.000 1.216 26 A CA 1.083 53.123 52.037 0.005 0.000 0.615 26 A CB -0.735 18.245 19.000 -0.033 0.000 0.862 26 A HN 0.178 nan 8.150 nan 0.000 0.450 27 S N 1.607 117.297 115.700 -0.016 0.000 2.448 27 S HA 0.498 4.968 4.470 -0.000 0.000 0.320 27 S C -2.495 172.097 174.600 -0.013 0.000 1.071 27 S CA -1.008 57.186 58.200 -0.011 0.000 1.113 27 S CB 1.048 64.236 63.200 -0.020 0.000 0.972 27 S HN 0.476 nan 8.310 nan 0.000 0.465 28 P HA 0.162 nan 4.420 nan 0.000 0.271 28 P C -0.321 176.979 177.300 -0.000 0.000 1.216 28 P CA -0.566 62.544 63.100 0.017 0.000 0.776 28 P CB 0.461 32.186 31.700 0.041 0.000 0.881 29 N N 2.763 121.458 118.700 -0.007 0.000 2.288 29 N HA -0.009 4.731 4.740 -0.000 0.000 0.237 29 N C 1.162 176.672 175.510 0.000 0.000 1.311 29 N CA -0.277 52.767 53.050 -0.010 0.000 0.909 29 N CB 0.294 38.771 38.487 -0.015 0.000 1.167 29 N HN 0.333 nan 8.380 nan 0.000 0.476 30 L N -1.442 119.780 121.223 -0.002 0.000 2.093 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.665 179.538 176.870 0.005 0.000 1.085 30 L CA 1.212 56.051 54.840 -0.001 0.000 0.755 30 L CB -0.610 41.447 42.059 -0.004 0.000 0.904 30 L HN 0.580 nan 8.230 nan 0.000 0.435 31 Q N 0.566 120.372 119.800 0.011 0.000 2.002 31 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 31 Q C 2.325 178.348 176.000 0.038 0.000 0.988 31 Q CA 2.333 58.151 55.803 0.024 0.000 0.843 31 Q CB -0.291 28.463 28.738 0.027 0.000 0.908 31 Q HN 0.457 nan 8.270 nan 0.000 0.420 32 A N -0.497 122.345 122.820 0.038 0.000 1.969 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 32 A C 1.954 179.564 177.584 0.043 0.000 1.169 32 A CA 1.051 53.118 52.037 0.050 0.000 0.635 32 A CB -0.638 18.394 19.000 0.053 0.000 0.810 32 A HN 0.416 nan 8.150 nan 0.000 0.445 33 L N -0.170 121.069 121.223 0.026 0.000 1.976 33 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 33 L C 2.901 179.776 176.870 0.008 0.000 1.071 33 L CA 2.222 57.072 54.840 0.016 0.000 0.746 33 L CB -0.938 41.125 42.059 0.006 0.000 0.890 33 L HN 0.369 nan 8.230 nan 0.000 0.432 34 A N -1.229 121.589 122.820 -0.003 0.000 1.902 34 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 34 A C 2.423 179.985 177.584 -0.038 0.000 1.181 34 A CA 1.951 53.967 52.037 -0.034 0.000 0.623 34 A CB -0.586 18.386 19.000 -0.046 0.000 0.818 34 A HN 0.420 nan 8.150 nan 0.000 0.443 35 K N -1.013 119.405 120.400 0.030 0.000 2.152 35 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 35 K C 1.972 178.667 176.600 0.159 0.000 1.048 35 K CA 1.821 58.192 56.287 0.141 0.000 0.933 35 K CB -0.193 32.412 32.500 0.174 0.000 0.721 35 K HN 0.531 nan 8.250 nan 0.000 0.447 36 T N -0.202 114.403 114.554 0.084 0.000 2.770 36 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 36 T C 1.747 176.478 174.700 0.051 0.000 1.039 36 T CA 1.633 63.777 62.100 0.073 0.000 1.143 36 T CB -0.333 68.562 68.868 0.045 0.000 0.866 36 T HN 0.282 nan 8.240 nan 0.000 0.428 37 T N 3.158 117.719 114.554 0.011 0.000 2.665 37 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 37 T C 1.920 176.599 174.700 -0.034 0.000 1.035 37 T CA 0.792 62.883 62.100 -0.015 0.000 1.151 37 T CB -0.440 68.406 68.868 -0.036 0.000 0.862 37 T HN 0.068 nan 8.240 nan 0.000 0.438 38 L N 1.190 122.354 121.223 -0.099 0.000 2.079 38 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 38 L C 2.342 179.243 176.870 0.052 0.000 1.081 38 L CA 1.950 56.656 54.840 -0.224 0.000 0.752 38 L CB -1.229 40.320 42.059 -0.849 0.000 0.896 38 L HN 0.375 nan 8.230 nan 0.000 0.433 39 D N -1.295 119.241 120.400 0.228 0.000 2.149 39 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 39 D C 2.149 178.510 176.300 0.102 0.000 0.972 39 D CA 1.008 55.156 54.000 0.246 0.000 0.835 39 D CB 0.423 41.345 40.800 0.203 0.000 0.966 39 D HN 0.120 nan 8.370 nan 0.000 0.476 40 S N -0.666 115.068 115.700 0.057 0.000 2.353 40 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 40 S C 2.035 176.636 174.600 0.002 0.000 1.035 40 S CA 1.653 59.864 58.200 0.020 0.000 1.025 40 S CB -0.728 62.476 63.200 0.007 0.000 0.902 40 S HN 0.363 nan 8.310 nan 0.000 0.440 41 T N 2.118 116.670 114.554 -0.004 0.000 2.622 41 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 41 T C 1.957 176.644 174.700 -0.021 0.000 1.047 41 T CA 1.629 63.716 62.100 -0.023 0.000 1.159 41 T CB -0.499 68.352 68.868 -0.028 0.000 0.863 41 T HN 0.447 nan 8.240 nan 0.000 0.422 42 Q N 0.467 120.282 119.800 0.024 0.000 2.181 42 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 42 Q C 2.332 178.338 176.000 0.010 0.000 0.980 42 Q CA 1.446 57.275 55.803 0.044 0.000 0.862 42 Q CB -0.228 28.598 28.738 0.146 0.000 0.905 42 Q HN 0.575 nan 8.270 nan 0.000 0.429 43 A N 0.842 123.666 122.820 0.007 0.000 1.855 43 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 43 A C 2.066 179.619 177.584 -0.053 0.000 1.195 43 A CA 1.130 53.158 52.037 -0.014 0.000 0.610 43 A CB -0.515 18.483 19.000 -0.003 0.000 0.837 43 A HN 0.332 nan 8.150 nan 0.000 0.444 44 R N -0.300 120.160 120.500 -0.066 0.000 2.237 44 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 44 R C 1.846 178.034 176.300 -0.187 0.000 1.080 44 R CA 0.969 57.007 56.100 -0.104 0.000 0.995 44 R CB -0.227 30.018 30.300 -0.091 0.000 0.875 44 R HN 0.469 nan 8.270 nan 0.000 0.462 45 A N -0.852 121.851 122.820 -0.195 0.000 2.123 45 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 45 A C 1.651 179.101 177.584 -0.222 0.000 1.152 45 A CA 0.950 52.794 52.037 -0.321 0.000 0.728 45 A CB 0.128 19.003 19.000 -0.209 0.000 0.814 45 A HN 0.282 nan 8.150 nan 0.000 0.464 46 T N -0.963 113.518 114.554 -0.122 0.000 3.057 46 T HA 0.004 4.354 4.350 -0.000 0.000 0.254 46 T C 1.960 176.616 174.700 -0.073 0.000 1.094 46 T CA 0.520 62.577 62.100 -0.070 0.000 1.088 46 T CB 0.077 68.924 68.868 -0.036 0.000 0.934 46 T HN 0.317 nan 8.240 nan 0.000 0.497 47 Q N 1.165 120.907 119.800 -0.095 0.000 1.984 47 Q HA -0.024 4.316 4.340 -0.000 0.000 0.196 47 Q C 2.541 178.483 176.000 -0.095 0.000 0.975 47 Q CA 1.405 57.160 55.803 -0.081 0.000 0.827 47 Q CB -0.732 27.959 28.738 -0.078 0.000 0.894 47 Q HN 0.393 nan 8.270 nan 0.000 0.438 48 T N 2.494 116.957 114.554 -0.151 0.000 2.721 48 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 48 T C 1.861 176.514 174.700 -0.079 0.000 1.038 48 T CA 1.250 63.260 62.100 -0.150 0.000 1.145 48 T CB -0.348 68.336 68.868 -0.307 0.000 0.858 48 T HN 0.091 nan 8.240 nan 0.000 0.459 49 L N 0.791 121.965 121.223 -0.082 0.000 2.017 49 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 49 L C 2.169 179.041 176.870 0.004 0.000 1.073 49 L CA 1.859 56.706 54.840 0.013 0.000 0.745 49 L CB -0.431 41.636 42.059 0.013 0.000 0.894 49 L HN -0.051 nan 8.230 nan 0.000 0.432 50 K N -0.369 120.019 120.400 -0.019 0.000 2.147 50 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 50 K C 2.041 178.628 176.600 -0.023 0.000 1.049 50 K CA 0.922 57.200 56.287 -0.016 0.000 0.936 50 K CB -0.165 32.322 32.500 -0.021 0.000 0.722 50 K HN 0.140 nan 8.250 nan 0.000 0.446 51 K N 0.447 120.824 120.400 -0.039 0.000 2.002 51 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 51 K C 2.112 178.670 176.600 -0.070 0.000 1.048 51 K CA 1.228 57.481 56.287 -0.057 0.000 0.930 51 K CB -0.581 31.873 32.500 -0.076 0.000 0.714 51 K HN 0.149 nan 8.250 nan 0.000 0.438 52 L N 1.714 122.896 121.223 -0.067 0.000 2.012 52 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 52 L C 2.379 179.244 176.870 -0.008 0.000 1.073 52 L CA 1.461 56.257 54.840 -0.072 0.000 0.748 52 L CB -0.653 41.404 42.059 -0.004 0.000 0.891 52 L HN 0.331 nan 8.230 nan 0.000 0.431 53 Q N -1.063 118.743 119.800 0.010 0.000 2.452 53 Q HA -0.055 4.285 4.340 -0.000 0.000 0.214 53 Q C 1.549 177.557 176.000 0.013 0.000 0.966 53 Q CA 0.872 56.688 55.803 0.022 0.000 0.964 53 Q CB 0.219 28.971 28.738 0.023 0.000 0.992 53 Q HN 0.334 nan 8.270 nan 0.000 0.517 54 S N -0.155 115.546 115.700 0.001 0.000 2.877 54 S HA 0.064 4.534 4.470 -0.000 0.000 0.230 54 S C 1.495 176.101 174.600 0.011 0.000 0.999 54 S CA -0.092 58.108 58.200 0.001 0.000 0.866 54 S CB 0.035 63.227 63.200 -0.013 0.000 0.819 54 S HN 0.257 nan 8.310 nan 0.000 0.607 55 I N 2.960 123.528 120.570 -0.003 0.000 2.151 55 I HA -0.069 4.101 4.170 -0.000 0.000 0.243 55 I C 0.928 177.095 176.117 0.084 0.000 1.080 55 I CA 1.251 62.569 61.300 0.030 0.000 1.339 55 I CB -0.553 37.434 38.000 -0.022 0.000 1.039 55 I HN 0.365 nan 8.210 nan 0.000 0.409 56 I N 1.196 121.821 120.570 0.091 0.000 2.532 56 I HA -0.049 4.121 4.170 -0.000 0.000 0.302 56 I C 0.347 176.499 176.117 0.059 0.000 1.176 56 I CA 0.717 62.077 61.300 0.101 0.000 1.975 56 I CB -0.599 37.464 38.000 0.106 0.000 1.536 56 I HN 0.328 nan 8.210 nan 0.000 0.919 57 D N 1.507 121.938 120.400 0.052 0.000 1.974 57 D HA 0.015 4.655 4.640 -0.000 0.000 0.164 57 D C 1.630 177.949 176.300 0.032 0.000 1.481 57 D CA 0.500 54.521 54.000 0.035 0.000 0.943 57 D CB -0.464 40.352 40.800 0.026 0.000 2.977 57 D HN 0.291 nan 8.370 nan 0.000 0.214 58 G N 0.240 109.060 108.800 0.033 0.000 2.624 58 G HA2 0.244 4.204 3.960 -0.000 0.000 0.216 58 G HA3 0.244 4.204 3.960 -0.000 0.000 0.216 58 G C 0.940 175.862 174.900 0.038 0.000 1.274 58 G CA 0.504 45.622 45.100 0.030 0.000 0.856 58 G HN 0.338 nan 8.290 nan 0.000 0.555 59 G N 0.485 109.315 108.800 0.050 0.000 2.563 59 G HA2 0.369 4.329 3.960 -0.000 0.000 0.295 59 G HA3 0.369 4.329 3.960 -0.000 0.000 0.295 59 G C 0.698 175.642 174.900 0.073 0.000 0.874 59 G CA -0.180 44.957 45.100 0.062 0.000 1.642 59 G HN 0.211 nan 8.290 nan 0.000 0.483 60 V N 2.982 122.923 119.914 0.044 0.000 2.283 60 V HA 0.053 4.173 4.120 -0.000 0.000 0.222 60 V C 1.178 177.277 176.094 0.009 0.000 1.035 60 V CA 1.436 63.755 62.300 0.032 0.000 1.028 60 V CB -0.689 31.145 31.823 0.018 0.000 0.659 60 V HN 0.904 nan 8.190 nan 0.000 0.468 61 D N -0.837 119.559 120.400 -0.006 0.000 4.693 61 D HA -0.110 4.530 4.640 -0.000 0.000 0.242 61 D C -1.673 174.595 176.300 -0.053 0.000 1.084 61 D CA 0.328 54.312 54.000 -0.028 0.000 1.227 61 D CB -0.518 40.263 40.800 -0.033 0.000 0.779 61 D HN 0.162 nan 8.370 nan 0.000 0.380 62 P HA -0.294 nan 4.420 nan 0.000 0.229 62 P C 1.397 178.655 177.300 -0.071 0.000 1.147 62 P CA 2.314 65.386 63.100 -0.046 0.000 0.949 62 P CB 0.032 31.712 31.700 -0.034 0.000 0.786 63 R N -1.385 119.063 120.500 -0.086 0.000 2.062 63 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 63 R C 2.551 178.735 176.300 -0.193 0.000 1.125 63 R CA 1.504 57.538 56.100 -0.111 0.000 0.966 63 R CB -0.958 29.287 30.300 -0.091 0.000 0.861 63 R HN 0.163 nan 8.270 nan 0.000 0.433 64 S N 1.257 116.799 115.700 -0.262 0.000 2.353 64 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 64 S C 1.803 176.050 174.600 -0.588 0.000 1.035 64 S CA 1.376 59.240 58.200 -0.560 0.000 1.025 64 S CB -0.185 62.696 63.200 -0.532 0.000 0.902 64 S HN 0.278 nan 8.310 nan 0.000 0.440 65 K N 0.454 120.691 120.400 -0.272 0.000 2.218 65 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 65 K C 1.997 178.553 176.600 -0.073 0.000 1.046 65 K CA 0.978 57.204 56.287 -0.102 0.000 0.933 65 K CB -0.182 32.299 32.500 -0.032 0.000 0.728 65 K HN 0.238 nan 8.250 nan 0.000 0.454 66 L N 0.082 121.240 121.223 -0.109 0.000 2.095 66 L HA 0.033 4.373 4.340 -0.000 0.000 0.204 66 L C 2.094 178.929 176.870 -0.057 0.000 1.080 66 L CA 1.717 56.518 54.840 -0.065 0.000 0.759 66 L CB -0.449 41.571 42.059 -0.065 0.000 0.914 66 L HN 0.133 nan 8.230 nan 0.000 0.439 67 A N -0.976 121.775 122.820 -0.115 0.000 1.841 67 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 67 A C 2.124 179.751 177.584 0.071 0.000 1.195 67 A CA 1.679 53.680 52.037 -0.060 0.000 0.611 67 A CB -1.170 17.759 19.000 -0.118 0.000 0.835 67 A HN 0.503 nan 8.150 nan 0.000 0.443 68 Y N 0.089 120.385 120.300 -0.007 0.000 2.193 68 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 68 Y C 2.504 178.404 175.900 -0.000 0.000 1.166 68 Y CA 1.233 59.335 58.100 0.003 0.000 1.181 68 Y CB -0.812 37.656 38.460 0.014 0.000 0.976 68 Y HN 0.292 nan 8.280 nan 0.000 0.520 69 R N -0.886 119.701 120.500 0.145 0.000 2.189 69 R HA -0.099 4.241 4.340 -0.000 0.000 0.223 69 R C 2.634 178.960 176.300 0.043 0.000 1.092 69 R CA 1.019 57.166 56.100 0.080 0.000 0.989 69 R CB -0.250 30.078 30.300 0.046 0.000 0.876 69 R HN 0.164 nan 8.270 nan 0.000 0.457 70 S N -0.074 115.645 115.700 0.030 0.000 2.345 70 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 70 S C 2.013 176.584 174.600 -0.048 0.000 1.031 70 S CA 0.985 59.178 58.200 -0.011 0.000 0.984 70 S CB -0.221 62.967 63.200 -0.021 0.000 0.874 70 S HN 0.486 nan 8.310 nan 0.000 0.451 71 c N 1.162 119.737 118.600 -0.042 0.000 2.403 71 c HA -0.017 4.553 4.570 -0.000 0.000 0.279 71 c C 2.573 176.610 174.090 -0.088 0.000 1.269 71 c CA 0.723 56.956 56.329 -0.160 0.000 1.774 71 c CB -1.424 41.059 42.510 -0.045 0.000 1.993 71 c HN 0.481 nan 8.230 nan 0.000 0.496 72 V N 1.064 120.996 119.914 0.030 0.000 2.270 72 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 72 V C 2.160 178.282 176.094 0.047 0.000 1.043 72 V CA 2.357 64.701 62.300 0.074 0.000 1.014 72 V CB -0.645 31.219 31.823 0.069 0.000 0.645 72 V HN 0.438 nan 8.190 nan 0.000 0.447 73 D N -0.416 119.991 120.400 0.012 0.000 2.092 73 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 73 D C 2.273 178.565 176.300 -0.014 0.000 0.994 73 D CA 1.171 55.172 54.000 0.003 0.000 0.828 73 D CB -0.295 40.501 40.800 -0.008 0.000 0.963 73 D HN 0.376 nan 8.370 nan 0.000 0.450 74 E N 0.128 120.279 120.200 -0.080 0.000 2.033 74 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 74 E C 2.243 178.813 176.600 -0.050 0.000 1.011 74 E CA 0.895 57.220 56.400 -0.125 0.000 0.815 74 E CB -0.667 28.872 29.700 -0.268 0.000 0.755 74 E HN 0.445 nan 8.360 nan 0.000 0.451 75 Y N 1.086 121.391 120.300 0.008 0.000 2.483 75 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 75 Y C 2.371 178.275 175.900 0.006 0.000 1.143 75 Y CA 0.890 58.993 58.100 0.005 0.000 1.289 75 Y CB -0.486 37.975 38.460 0.002 0.000 0.983 75 Y HN 0.143 nan 8.280 nan 0.000 0.556 76 E N 0.108 120.395 120.200 0.145 0.000 2.028 76 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 76 E C 2.385 179.028 176.600 0.071 0.000 0.988 76 E CA 1.883 58.337 56.400 0.090 0.000 0.799 76 E CB -0.126 29.608 29.700 0.057 0.000 0.755 76 E HN 0.382 nan 8.360 nan 0.000 0.447 77 S N -0.019 115.714 115.700 0.056 0.000 2.406 77 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 77 S C 2.199 176.829 174.600 0.050 0.000 1.020 77 S CA 0.717 58.941 58.200 0.040 0.000 0.965 77 S CB -0.219 62.993 63.200 0.021 0.000 0.798 77 S HN 0.335 nan 8.310 nan 0.000 0.488 78 A N 2.356 125.225 122.820 0.081 0.000 1.883 78 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 78 A C 2.212 179.840 177.584 0.074 0.000 1.186 78 A CA 1.525 53.618 52.037 0.093 0.000 0.624 78 A CB -0.900 18.215 19.000 0.192 0.000 0.822 78 A HN 0.565 nan 8.150 nan 0.000 0.444 79 I N -0.438 120.181 120.570 0.082 0.000 2.286 79 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 79 I C 2.626 178.778 176.117 0.058 0.000 1.115 79 I CA 1.114 62.451 61.300 0.062 0.000 1.392 79 I CB -0.545 37.487 38.000 0.053 0.000 1.065 79 I HN 0.431 nan 8.210 nan 0.000 0.418 80 G N 0.590 109.420 108.800 0.050 0.000 2.408 80 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 80 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 80 G C 1.465 176.384 174.900 0.031 0.000 1.150 80 G CA 0.427 45.551 45.100 0.041 0.000 0.776 80 G HN 0.291 nan 8.290 nan 0.000 0.542 81 N N 0.576 119.288 118.700 0.019 0.000 2.106 81 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 81 N C 2.322 177.822 175.510 -0.016 0.000 1.029 81 N CA 0.659 53.704 53.050 -0.010 0.000 0.848 81 N CB -0.304 38.174 38.487 -0.015 0.000 1.007 81 N HN 0.262 nan 8.380 nan 0.000 0.423 82 L N 1.141 122.368 121.223 0.006 0.000 2.191 82 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 82 L C 2.135 179.060 176.870 0.092 0.000 1.103 82 L CA 0.968 55.802 54.840 -0.009 0.000 0.769 82 L CB -0.300 41.767 42.059 0.014 0.000 0.908 82 L HN 0.167 nan 8.230 nan 0.000 0.438 83 E N -0.026 120.255 120.200 0.135 0.000 2.268 83 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 83 E C 1.827 178.528 176.600 0.167 0.000 0.995 83 E CA 0.781 57.299 56.400 0.196 0.000 0.836 83 E CB 0.239 30.005 29.700 0.110 0.000 0.763 83 E HN 0.489 nan 8.360 nan 0.000 0.491 84 E N -0.776 119.467 120.200 0.072 0.000 2.415 84 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 84 E C 1.832 178.411 176.600 -0.035 0.000 1.007 84 E CA 0.373 56.789 56.400 0.026 0.000 0.890 84 E CB 0.352 30.018 29.700 -0.056 0.000 0.891 84 E HN 0.193 nan 8.360 nan 0.000 0.496 85 A N 0.994 123.775 122.820 -0.065 0.000 1.902 85 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 85 A C 1.830 179.376 177.584 -0.065 0.000 1.181 85 A CA 1.042 52.996 52.037 -0.137 0.000 0.623 85 A CB -0.703 18.166 19.000 -0.218 0.000 0.818 85 A HN 0.156 nan 8.150 nan 0.000 0.443 86 F N -0.211 119.750 119.950 0.018 0.000 2.075 86 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 86 F C 2.460 178.299 175.800 0.065 0.000 1.113 86 F CA 1.815 59.836 58.000 0.035 0.000 1.218 86 F CB -0.218 38.796 39.000 0.023 0.000 0.984 86 F HN 0.338 nan 8.300 nan 0.000 0.472 87 E N -0.333 120.041 120.200 0.290 0.000 2.086 87 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 87 E C 2.105 178.847 176.600 0.237 0.000 1.012 87 E CA 1.868 58.406 56.400 0.230 0.000 0.812 87 E CB -0.306 29.531 29.700 0.228 0.000 0.743 87 E HN 0.584 nan 8.360 nan 0.000 0.453 88 H N -0.491 118.613 119.070 0.057 0.000 2.389 88 H HA -0.127 4.429 4.556 0.000 0.000 0.299 88 H C 2.370 177.715 175.328 0.028 0.000 1.081 88 H CA 0.874 56.941 56.048 0.031 0.000 1.345 88 H CB 0.078 29.847 29.762 0.013 0.000 1.393 88 H HN 0.178 nan 8.280 nan 0.000 0.520 89 L N 1.339 122.658 121.223 0.159 0.000 1.990 89 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 89 L C 2.654 179.575 176.870 0.085 0.000 1.072 89 L CA 1.965 56.860 54.840 0.091 0.000 0.755 89 L CB -0.864 41.239 42.059 0.072 0.000 0.889 89 L HN 0.187 nan 8.230 nan 0.000 0.432 90 A N -0.928 121.957 122.820 0.108 0.000 1.892 90 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 90 A C 2.297 179.906 177.584 0.042 0.000 1.188 90 A CA 2.385 54.469 52.037 0.078 0.000 0.631 90 A CB -1.284 17.768 19.000 0.086 0.000 0.822 90 A HN 0.691 nan 8.150 nan 0.000 0.447 91 S N -1.337 114.379 115.700 0.026 0.000 2.660 91 S HA 0.346 4.816 4.470 -0.000 0.000 0.223 91 S C 1.352 175.943 174.600 -0.015 0.000 0.963 91 S CA 0.980 59.172 58.200 -0.013 0.000 0.932 91 S CB -0.746 62.416 63.200 -0.063 0.000 0.775 91 S HN 2.005 nan 8.310 nan 0.000 0.531 92 G N 1.522 110.327 108.800 0.009 0.000 2.179 92 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 92 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 92 G C -0.152 174.750 174.900 0.004 0.000 1.010 92 G CA 0.246 45.351 45.100 0.009 0.000 0.736 92 G HN 0.630 nan 8.290 nan 0.000 0.513 93 D N 0.422 120.822 120.400 0.001 0.000 2.558 93 D HA 0.445 5.085 4.640 -0.000 0.000 0.221 93 D C 1.762 178.101 176.300 0.066 0.000 1.143 93 D CA 0.444 54.447 54.000 0.005 0.000 1.010 93 D CB -0.203 40.541 40.800 -0.094 0.000 1.068 93 D HN 0.200 nan 8.370 nan 0.000 0.511 94 G N 2.775 111.598 108.800 0.039 0.000 2.442 94 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 94 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 94 G C 1.354 176.278 174.900 0.041 0.000 1.141 94 G CA 0.313 45.433 45.100 0.034 0.000 0.763 94 G HN 0.411 nan 8.290 nan 0.000 0.554 95 M N 1.153 120.781 119.600 0.045 0.000 2.099 95 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 95 M C 2.718 179.063 176.300 0.075 0.000 1.067 95 M CA 1.788 57.114 55.300 0.044 0.000 1.124 95 M CB -1.133 31.489 32.600 0.036 0.000 1.353 95 M HN 0.260 nan 8.290 nan 0.000 0.410 96 G N 0.315 109.211 108.800 0.160 0.000 2.446 96 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 96 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 96 G C 1.555 176.516 174.900 0.102 0.000 1.168 96 G CA 1.138 46.428 45.100 0.315 0.000 0.771 96 G HN 0.511 nan 8.290 nan 0.000 0.551 97 M N 0.797 120.471 119.600 0.125 0.000 2.082 97 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 97 M C 2.439 178.702 176.300 -0.061 0.000 1.071 97 M CA 2.354 57.642 55.300 -0.021 0.000 1.103 97 M CB -0.483 32.124 32.600 0.012 0.000 1.307 97 M HN 0.346 nan 8.290 nan 0.000 0.409 98 N N 0.397 119.083 118.700 -0.023 0.000 2.096 98 N HA -0.288 4.452 4.740 -0.000 0.000 0.195 98 N C 1.774 177.262 175.510 -0.037 0.000 1.017 98 N CA 2.458 55.490 53.050 -0.029 0.000 0.870 98 N CB -0.371 38.110 38.487 -0.010 0.000 1.024 98 N HN 0.562 nan 8.380 nan 0.000 0.434 99 M N 0.827 120.406 119.600 -0.035 0.000 2.084 99 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 99 M C 1.926 178.186 176.300 -0.066 0.000 1.072 99 M CA 1.632 56.908 55.300 -0.040 0.000 1.107 99 M CB -0.102 32.481 32.600 -0.028 0.000 1.299 99 M HN -0.049 nan 8.290 nan 0.000 0.413 100 K N -0.176 120.154 120.400 -0.117 0.000 2.074 100 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 100 K C 1.915 178.465 176.600 -0.083 0.000 1.048 100 K CA 1.495 57.709 56.287 -0.121 0.000 0.926 100 K CB -1.108 31.272 32.500 -0.200 0.000 0.713 100 K HN 0.349 nan 8.250 nan 0.000 0.444 101 V N 1.037 120.900 119.914 -0.084 0.000 2.427 101 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 101 V C 2.591 178.660 176.094 -0.041 0.000 1.051 101 V CA 1.898 64.158 62.300 -0.067 0.000 1.048 101 V CB -0.468 31.309 31.823 -0.076 0.000 0.666 101 V HN 0.366 nan 8.190 nan 0.000 0.456 102 S N 0.036 115.714 115.700 -0.037 0.000 2.382 102 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 102 S C 2.147 176.736 174.600 -0.018 0.000 1.027 102 S CA 1.627 59.813 58.200 -0.023 0.000 0.991 102 S CB -0.290 62.898 63.200 -0.021 0.000 0.823 102 S HN 0.607 nan 8.310 nan 0.000 0.469 103 A N 1.598 124.404 122.820 -0.023 0.000 1.883 103 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 103 A C 2.534 180.115 177.584 -0.006 0.000 1.186 103 A CA 2.016 54.044 52.037 -0.016 0.000 0.624 103 A CB -1.576 17.412 19.000 -0.021 0.000 0.822 103 A HN 0.821 nan 8.150 nan 0.000 0.444 104 A N -0.652 122.166 122.820 -0.002 0.000 1.917 104 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 104 A C 2.176 179.780 177.584 0.033 0.000 1.182 104 A CA 1.903 53.953 52.037 0.023 0.000 0.633 104 A CB -0.675 18.334 19.000 0.015 0.000 0.819 104 A HN 0.672 nan 8.150 nan 0.000 0.448 105 L N 0.006 121.238 121.223 0.014 0.000 2.017 105 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 105 L C 1.816 178.692 176.870 0.010 0.000 1.073 105 L CA 2.442 57.292 54.840 0.017 0.000 0.745 105 L CB -0.630 41.431 42.059 0.004 0.000 0.894 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 D N -0.462 119.937 120.400 -0.002 0.000 2.123 106 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 106 D C 2.023 178.310 176.300 -0.021 0.000 0.992 106 D CA 1.526 55.520 54.000 -0.011 0.000 0.833 106 D CB -0.345 40.447 40.800 -0.013 0.000 0.954 106 D HN 0.551 nan 8.370 nan 0.000 0.455 107 G N 0.511 109.299 108.800 -0.020 0.000 2.422 107 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 107 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 107 G C 1.593 176.432 174.900 -0.101 0.000 1.140 107 G CA 0.858 45.926 45.100 -0.053 0.000 0.775 107 G HN 0.375 nan 8.290 nan 0.000 0.545 108 A N 0.222 123.031 122.820 -0.019 0.000 2.169 108 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 108 A C 1.865 179.445 177.584 -0.006 0.000 1.153 108 A CA 1.711 53.760 52.037 0.020 0.000 0.756 108 A CB -0.111 19.003 19.000 0.190 0.000 0.813 108 A HN 0.354 nan 8.150 nan 0.000 0.471 109 D N -0.520 119.870 120.400 -0.017 0.000 2.216 109 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 109 D C 2.200 178.481 176.300 -0.031 0.000 0.960 109 D CA 1.881 55.874 54.000 -0.012 0.000 0.861 109 D CB -0.012 40.784 40.800 -0.006 0.000 0.985 109 D HN 0.393 nan 8.370 nan 0.000 0.493 110 T N -1.508 113.015 114.554 -0.052 0.000 2.746 110 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 110 T C 2.424 177.080 174.700 -0.073 0.000 1.039 110 T CA 1.335 63.401 62.100 -0.056 0.000 1.142 110 T CB -1.298 67.532 68.868 -0.062 0.000 0.866 110 T HN 0.347 nan 8.240 nan 0.000 0.444 111 c N 1.420 119.941 118.600 -0.131 0.000 2.418 111 c HA -0.013 4.557 4.570 -0.000 0.000 0.280 111 c C 2.557 176.618 174.090 -0.050 0.000 1.223 111 c CA 0.969 57.208 56.329 -0.150 0.000 1.736 111 c CB -1.731 40.558 42.510 -0.369 0.000 2.056 111 c HN 0.574 nan 8.230 nan 0.000 0.459 112 L N 1.310 122.519 121.223 -0.024 0.000 2.270 112 L HA -0.133 4.207 4.340 -0.000 0.000 0.217 112 L C 1.730 178.610 176.870 0.015 0.000 1.107 112 L CA 2.389 57.242 54.840 0.021 0.000 0.772 112 L CB -0.949 41.129 42.059 0.032 0.000 0.902 112 L HN 0.431 nan 8.230 nan 0.000 0.439 113 D N -1.196 119.203 120.400 -0.002 0.000 2.271 113 D HA -0.081 4.559 4.640 -0.000 0.000 0.206 113 D C 1.706 178.005 176.300 -0.002 0.000 0.967 113 D CA 0.772 54.771 54.000 -0.002 0.000 0.867 113 D CB 0.019 40.814 40.800 -0.010 0.000 0.960 113 D HN 0.371 nan 8.370 nan 0.000 0.509 114 D N -0.175 120.222 120.400 -0.005 0.000 2.162 114 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 114 D C 1.769 178.075 176.300 0.011 0.000 0.967 114 D CA 0.490 54.486 54.000 -0.006 0.000 0.840 114 D CB 0.357 41.150 40.800 -0.011 0.000 0.972 114 D HN 0.077 nan 8.370 nan 0.000 0.482 115 V N 0.891 120.833 119.914 0.047 0.000 3.623 115 V HA -0.038 4.082 4.120 -0.000 0.000 0.271 115 V C 2.136 178.268 176.094 0.064 0.000 1.248 115 V CA 0.420 62.777 62.300 0.094 0.000 1.156 115 V CB -0.190 31.733 31.823 0.167 0.000 0.870 115 V HN 0.076 nan 8.190 nan 0.000 0.453 116 K N 1.052 121.473 120.400 0.035 0.000 2.362 116 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 116 K C 1.475 178.086 176.600 0.018 0.000 1.046 116 K CA 0.608 56.911 56.287 0.026 0.000 0.952 116 K CB 0.212 32.721 32.500 0.015 0.000 0.753 116 K HN 0.604 nan 8.250 nan 0.000 0.466 117 R N -0.329 120.178 120.500 0.011 0.000 2.942 117 R HA 0.445 4.785 4.340 -0.000 0.000 0.212 117 R C 0.337 176.636 176.300 -0.001 0.000 1.562 117 R CA -0.819 55.281 56.100 0.001 0.000 0.941 117 R CB -0.239 30.054 30.300 -0.011 0.000 2.365 117 R HN -0.078 nan 8.270 nan 0.000 0.524 118 L N -1.401 119.811 121.223 -0.018 0.000 1.535 118 L HA -0.299 4.041 4.340 -0.000 0.000 0.352 118 L C 0.791 177.658 176.870 -0.005 0.000 1.047 118 L CA 0.403 55.227 54.840 -0.028 0.000 1.223 118 L CB -0.656 41.373 42.059 -0.050 0.000 0.517 118 L HN 0.806 nan 8.230 nan 0.000 0.233 119 R N -0.813 119.687 120.500 -0.002 0.000 2.562 119 R HA 0.080 4.420 4.340 -0.000 0.000 0.191 119 R C 1.090 177.407 176.300 0.029 0.000 0.835 119 R CA 0.708 56.815 56.100 0.012 0.000 1.036 119 R CB 0.297 30.600 30.300 0.004 0.000 1.437 119 R HN 0.748 nan 8.270 nan 0.000 0.654 120 S N 2.058 117.776 115.700 0.030 0.000 3.033 120 S HA 0.082 4.552 4.470 -0.000 0.000 0.258 120 S C 0.723 175.397 174.600 0.125 0.000 1.207 120 S CA -0.626 57.610 58.200 0.059 0.000 1.248 120 S CB -1.035 62.194 63.200 0.047 0.000 0.932 120 S HN 0.151 nan 8.310 nan 0.000 0.472 121 V N -1.016 118.968 119.914 0.116 0.000 2.585 121 V HA 0.281 4.401 4.120 -0.000 0.000 0.296 121 V C 0.605 176.768 176.094 0.115 0.000 1.035 121 V CA -0.331 62.067 62.300 0.163 0.000 1.084 121 V CB 0.121 32.010 31.823 0.110 0.000 0.953 121 V HN 0.270 nan 8.190 nan 0.000 0.483 122 D N 2.357 122.818 120.400 0.101 0.000 2.392 122 D HA 0.064 4.704 4.640 -0.000 0.000 0.228 122 D C 1.647 177.953 176.300 0.010 0.000 1.003 122 D CA 1.441 55.456 54.000 0.024 0.000 0.917 122 D CB 0.134 40.898 40.800 -0.059 0.000 0.890 122 D HN 0.951 nan 8.370 nan 0.000 0.532 123 S N -1.583 114.131 115.700 0.024 0.000 1.619 123 S HA -0.352 4.118 4.470 -0.000 0.000 0.235 123 S C 1.858 176.460 174.600 0.004 0.000 0.805 123 S CA 1.721 59.930 58.200 0.017 0.000 1.403 123 S CB -1.648 61.560 63.200 0.013 0.000 1.782 123 S HN 0.489 nan 8.310 nan 0.000 0.524 124 S N 2.248 117.941 115.700 -0.012 0.000 2.354 124 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 124 S C 1.731 176.318 174.600 -0.022 0.000 1.035 124 S CA 1.777 59.964 58.200 -0.022 0.000 1.037 124 S CB -0.988 62.190 63.200 -0.036 0.000 0.956 124 S HN 0.663 nan 8.310 nan 0.000 0.428 125 V N 2.103 121.992 119.914 -0.042 0.000 2.469 125 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 125 V C 2.645 178.756 176.094 0.028 0.000 1.064 125 V CA 1.635 63.917 62.300 -0.030 0.000 1.066 125 V CB -0.976 30.774 31.823 -0.121 0.000 0.667 125 V HN 0.495 nan 8.190 nan 0.000 0.461 126 V N 0.292 120.223 119.914 0.029 0.000 2.427 126 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 126 V C 2.135 178.253 176.094 0.040 0.000 1.051 126 V CA 2.157 64.486 62.300 0.047 0.000 1.048 126 V CB -0.758 31.093 31.823 0.045 0.000 0.666 126 V HN 0.532 nan 8.190 nan 0.000 0.456 127 N N 0.047 118.762 118.700 0.025 0.000 2.402 127 N HA -0.026 4.714 4.740 -0.000 0.000 0.174 127 N C 1.651 177.169 175.510 0.015 0.000 1.027 127 N CA 0.503 53.564 53.050 0.018 0.000 0.891 127 N CB -0.410 38.082 38.487 0.008 0.000 1.016 127 N HN 0.301 nan 8.380 nan 0.000 0.439 128 N N -0.307 118.397 118.700 0.006 0.000 2.443 128 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 128 N C 1.375 176.888 175.510 0.005 0.000 1.037 128 N CA 0.607 53.647 53.050 -0.016 0.000 0.896 128 N CB -0.058 38.405 38.487 -0.040 0.000 0.959 128 N HN 0.065 nan 8.380 nan 0.000 0.442 129 S N -0.722 115.019 115.700 0.069 0.000 2.475 129 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 129 S C 1.616 176.272 174.600 0.093 0.000 1.042 129 S CA 0.138 58.429 58.200 0.153 0.000 0.935 129 S CB 0.085 63.405 63.200 0.201 0.000 0.801 129 S HN 0.114 nan 8.310 nan 0.000 0.509 130 K N 1.461 121.894 120.400 0.055 0.000 2.063 130 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 130 K C 2.319 178.935 176.600 0.027 0.000 1.048 130 K CA 1.920 58.230 56.287 0.037 0.000 0.928 130 K CB -1.221 31.294 32.500 0.025 0.000 0.713 130 K HN 0.703 nan 8.250 nan 0.000 0.442 131 T N 0.546 115.110 114.554 0.017 0.000 2.612 131 T HA -0.082 4.268 4.350 -0.000 0.000 0.259 131 T C 2.164 176.866 174.700 0.004 0.000 1.065 131 T CA 1.046 63.147 62.100 0.002 0.000 1.167 131 T CB -0.793 68.067 68.868 -0.013 0.000 0.863 131 T HN 0.096 nan 8.240 nan 0.000 0.407 132 I N 1.883 122.451 120.570 -0.005 0.000 2.479 132 I HA -0.231 3.939 4.170 -0.000 0.000 0.258 132 I C 2.787 178.931 176.117 0.045 0.000 1.165 132 I CA 1.639 62.937 61.300 -0.004 0.000 1.422 132 I CB -0.412 37.555 38.000 -0.054 0.000 1.087 132 I HN 0.382 nan 8.210 nan 0.000 0.441 133 K N 0.946 121.380 120.400 0.057 0.000 2.166 133 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 133 K C 1.736 178.352 176.600 0.026 0.000 1.052 133 K CA 0.991 57.309 56.287 0.053 0.000 0.969 133 K CB 0.010 32.542 32.500 0.054 0.000 0.761 133 K HN 0.337 nan 8.250 nan 0.000 0.459 134 N N 0.228 118.938 118.700 0.017 0.000 2.300 134 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 134 N C 1.796 177.306 175.510 0.000 0.000 1.016 134 N CA 0.266 53.320 53.050 0.007 0.000 0.876 134 N CB 0.167 38.658 38.487 0.006 0.000 0.979 134 N HN 0.094 nan 8.380 nan 0.000 0.432 135 L N 0.290 121.512 121.223 -0.002 0.000 2.017 135 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 135 L C 2.404 179.265 176.870 -0.015 0.000 1.073 135 L CA 0.863 55.697 54.840 -0.011 0.000 0.745 135 L CB -0.510 41.540 42.059 -0.015 0.000 0.894 135 L HN 0.346 nan 8.230 nan 0.000 0.432 136 C N 0.229 119.524 119.300 -0.009 0.000 2.403 136 C HA -0.152 4.308 4.460 -0.000 0.000 0.279 136 C C 2.849 177.829 174.990 -0.016 0.000 1.269 136 C CA 1.032 60.042 59.018 -0.014 0.000 1.774 136 C CB -1.557 26.184 27.740 0.002 0.000 1.993 136 C HN 0.727 nan 8.230 nan 0.000 0.496 137 G N 0.166 108.961 108.800 -0.009 0.000 2.422 137 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 137 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 137 G C 1.406 176.297 174.900 -0.014 0.000 1.140 137 G CA 0.654 45.749 45.100 -0.010 0.000 0.775 137 G HN 0.538 nan 8.290 nan 0.000 0.545 138 I N 1.457 122.017 120.570 -0.016 0.000 2.133 138 I HA -0.137 4.033 4.170 -0.000 0.000 0.238 138 I C 3.323 179.425 176.117 -0.026 0.000 1.074 138 I CA 1.046 62.335 61.300 -0.018 0.000 1.342 138 I CB -0.454 37.536 38.000 -0.016 0.000 1.053 138 I HN 0.207 nan 8.210 nan 0.000 0.404 139 A N 0.977 123.775 122.820 -0.036 0.000 1.884 139 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 139 A C 2.307 179.863 177.584 -0.047 0.000 1.197 139 A CA 1.994 53.998 52.037 -0.054 0.000 0.637 139 A CB -1.099 17.855 19.000 -0.077 0.000 0.827 139 A HN 0.394 nan 8.150 nan 0.000 0.450 140 L N -0.059 121.142 121.223 -0.038 0.000 2.021 140 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 140 L C 2.509 179.365 176.870 -0.024 0.000 1.074 140 L CA 2.336 57.158 54.840 -0.030 0.000 0.760 140 L CB -0.532 41.514 42.059 -0.022 0.000 0.889 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 V N 0.344 120.246 119.914 -0.020 0.000 2.270 141 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 141 V C 1.832 177.916 176.094 -0.017 0.000 1.043 141 V CA 1.763 64.054 62.300 -0.015 0.000 1.014 141 V CB -0.859 30.957 31.823 -0.013 0.000 0.645 141 V HN 0.577 nan 8.190 nan 0.000 0.447 142 I N -1.776 118.781 120.570 -0.021 0.000 2.967 142 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 142 I C 0.925 177.026 176.117 -0.026 0.000 1.145 142 I CA 0.665 61.953 61.300 -0.021 0.000 1.704 142 I CB -0.017 37.970 38.000 -0.021 0.000 1.385 142 I HN 0.156 nan 8.210 nan 0.000 0.673 143 S N 1.151 116.837 115.700 -0.023 0.000 2.391 143 S HA 0.103 4.573 4.470 -0.000 0.000 0.275 143 S C 1.111 175.704 174.600 -0.012 0.000 1.032 143 S CA -0.152 58.035 58.200 -0.023 0.000 1.421 143 S CB -0.121 63.058 63.200 -0.036 0.000 1.176 143 S HN 0.695 nan 8.310 nan 0.000 0.615 144 N N 0.986 119.680 118.700 -0.011 0.000 2.356 144 N HA 0.229 4.969 4.740 -0.000 0.000 0.178 144 N C 0.643 176.150 175.510 -0.005 0.000 1.075 144 N CA 0.483 53.529 53.050 -0.007 0.000 0.889 144 N CB 0.181 38.664 38.487 -0.008 0.000 0.999 144 N HN 0.511 nan 8.380 nan 0.000 0.464 145 M N 0.534 120.131 119.600 -0.006 0.000 3.074 145 M HA 0.388 4.868 4.480 -0.000 0.000 0.252 145 M C -1.466 174.831 176.300 -0.005 0.000 1.181 145 M CA -0.364 54.933 55.300 -0.005 0.000 0.771 145 M CB 0.741 33.337 32.600 -0.007 0.000 1.375 145 M HN -0.186 nan 8.290 nan 0.000 0.512 146 L N 0.863 122.085 121.223 -0.002 0.000 2.293 146 L HA 0.723 5.063 4.340 -0.000 0.000 0.264 146 L C -1.381 175.490 176.870 0.001 0.000 1.029 146 L CA -1.581 53.259 54.840 -0.000 0.000 0.897 146 L CB 0.929 42.989 42.059 0.003 0.000 1.497 146 L HN 0.058 nan 8.230 nan 0.000 0.495 147 P HA -0.108 nan 4.420 nan 0.000 0.214 147 P C -0.778 176.523 177.300 0.002 0.000 1.163 147 P CA 0.850 63.951 63.100 0.001 0.000 0.889 147 P CB 0.079 31.780 31.700 0.002 0.000 0.790 148 R N -0.301 120.202 120.500 0.005 0.000 2.448 148 R HA -0.112 4.228 4.340 -0.000 0.000 0.336 148 R C -0.353 175.949 176.300 0.002 0.000 1.038 148 R CA -0.145 55.959 56.100 0.006 0.000 0.804 148 R CB -2.074 28.229 30.300 0.005 0.000 2.350 148 R HN 0.339 nan 8.270 nan 0.000 0.484 149 N N 0.000 118.699 118.700 -0.001 0.000 1.763 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 149 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 149 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667