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 1bge_1_B DATA FIRST_RESID 9 DATA SEQUENCE PLPQSFLLKC LEQMRKVQAD GTALQETLcA THQLcHPEEL VLLGHALGIP DATA SEQUENCE QPPLSScSSQ ALQLMGcLRQ LHSGLFLYQG LLQALAGISP ELAPTLDTLQ DATA SEQUENCE LDTTDFAINI WQQMEDLGMA PAXXXXXXTM PAFTSAFQRR AGGVLVASNL DATA SEQUENCE QSFLELAYRA LRHFA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.289 177.300 -0.018 0.000 1.155 9 P CA 0.000 63.106 63.100 0.010 0.000 0.800 9 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 10 L N 2.428 123.670 121.223 0.033 0.000 2.305 10 L HA 0.386 nan 4.340 nan 0.000 0.281 10 L C -1.585 175.339 176.870 0.090 0.000 1.085 10 L CA -1.786 53.064 54.840 0.017 0.000 0.813 10 L CB -0.338 41.805 42.059 0.141 0.000 1.157 10 L HN -0.285 8.007 8.230 0.104 0.000 0.436 11 P HA 0.072 nan 4.420 nan 0.000 0.274 11 P C 0.262 177.665 177.300 0.170 0.000 1.231 11 P CA -0.702 62.461 63.100 0.106 0.000 0.790 11 P CB 0.987 32.732 31.700 0.074 0.000 0.951 12 Q N 3.113 122.984 119.800 0.118 0.000 2.152 12 Q HA -0.444 nan 4.340 nan 0.000 0.206 12 Q C 1.993 178.067 176.000 0.123 0.000 0.985 12 Q CA 3.626 59.495 55.803 0.110 0.000 0.863 12 Q CB -0.790 27.991 28.738 0.072 0.000 0.904 12 Q HN 0.731 9.054 8.270 0.088 0.000 0.422 13 S N -2.085 113.690 115.700 0.124 0.000 2.382 13 S HA -0.276 nan 4.470 nan 0.000 0.228 13 S C 1.721 176.417 174.600 0.160 0.000 1.027 13 S CA 2.645 60.916 58.200 0.118 0.000 0.991 13 S CB -0.847 62.414 63.200 0.102 0.000 0.823 13 S HN 0.196 8.567 8.310 0.111 0.006 0.469 14 F N 4.038 124.018 119.950 0.050 0.000 2.163 14 F HA -0.132 nan 4.527 nan 0.000 0.297 14 F C 0.974 176.832 175.800 0.097 0.000 1.094 14 F CA 2.907 60.941 58.000 0.057 0.000 1.290 14 F CB 0.408 39.431 39.000 0.038 0.000 1.017 14 F HN -0.793 7.702 8.300 0.325 0.000 0.483 15 L N -0.495 120.791 121.223 0.104 0.000 2.093 15 L HA -0.303 nan 4.340 nan 0.000 0.208 15 L C 2.068 178.977 176.870 0.065 0.000 1.085 15 L CA 2.931 57.798 54.840 0.045 0.000 0.755 15 L CB -0.899 41.262 42.059 0.170 0.000 0.904 15 L HN -0.270 8.136 8.230 0.293 0.000 0.435 16 L N -1.114 120.145 121.223 0.059 0.000 2.017 16 L HA -0.523 nan 4.340 nan 0.000 0.208 16 L C 1.666 178.533 176.870 -0.004 0.000 1.073 16 L CA 3.808 58.672 54.840 0.041 0.000 0.745 16 L CB -0.439 41.647 42.059 0.045 0.000 0.894 16 L HN -0.017 8.261 8.230 0.081 0.000 0.432 17 K N -0.661 119.727 120.400 -0.020 0.000 2.148 17 K HA -0.326 nan 4.320 nan 0.000 0.204 17 K C 2.295 178.859 176.600 -0.061 0.000 1.050 17 K CA 3.339 59.611 56.287 -0.026 0.000 0.942 17 K CB -0.190 32.310 32.500 -0.000 0.000 0.724 17 K HN -0.306 7.943 8.250 -0.001 0.000 0.446 18 C N -0.844 118.357 119.300 -0.165 0.000 2.425 18 C HA -0.197 nan 4.460 nan 0.000 0.277 18 C C 2.406 177.361 174.990 -0.058 0.000 1.280 18 C CA 3.878 62.869 59.018 -0.046 0.000 1.744 18 C CB -1.934 25.743 27.740 -0.105 0.000 1.989 18 C HN 0.295 8.240 8.230 -0.296 0.108 0.491 19 L N 0.472 121.587 121.223 -0.180 0.000 1.994 19 L HA -0.393 nan 4.340 nan 0.000 0.208 19 L C 1.439 178.179 176.870 -0.216 0.000 1.071 19 L CA 3.652 58.268 54.840 -0.373 0.000 0.745 19 L CB -0.321 41.605 42.059 -0.222 0.000 0.892 19 L HN -0.165 7.939 8.230 -0.078 0.079 0.431 20 E N -1.875 118.262 120.200 -0.105 0.000 2.077 20 E HA -0.461 nan 4.350 nan 0.000 0.193 20 E C 2.729 179.290 176.600 -0.065 0.000 0.989 20 E CA 3.393 59.749 56.400 -0.072 0.000 0.800 20 E CB -0.280 29.401 29.700 -0.031 0.000 0.746 20 E HN -0.265 8.051 8.360 -0.074 0.000 0.452 21 Q N -1.723 118.068 119.800 -0.016 0.000 2.123 21 Q HA -0.237 nan 4.340 nan 0.000 0.199 21 Q C 2.452 178.357 176.000 -0.158 0.000 0.966 21 Q CA 2.552 58.369 55.803 0.024 0.000 0.845 21 Q CB 0.178 29.073 28.738 0.262 0.000 0.907 21 Q HN -0.486 7.791 8.270 0.011 0.000 0.439 22 M N 0.768 120.197 119.600 -0.285 0.000 2.117 22 M HA -0.397 nan 4.480 nan 0.000 0.262 22 M C 1.739 177.849 176.300 -0.317 0.000 1.065 22 M CA 3.691 58.697 55.300 -0.490 0.000 1.114 22 M CB 0.114 32.436 32.600 -0.464 0.000 1.361 22 M HN 0.166 8.250 8.290 -0.163 0.108 0.408 23 R N -2.827 117.530 120.500 -0.239 0.000 2.189 23 R HA -0.225 nan 4.340 nan 0.000 0.218 23 R C 2.510 178.731 176.300 -0.133 0.000 1.074 23 R CA 1.818 57.814 56.100 -0.174 0.000 0.991 23 R CB -0.954 29.259 30.300 -0.145 0.000 0.883 23 R HN -0.094 8.034 8.270 -0.237 0.000 0.457 24 K N 1.044 121.370 120.400 -0.124 0.000 2.031 24 K HA -0.170 nan 4.320 nan 0.000 0.205 24 K C 2.025 178.563 176.600 -0.103 0.000 1.049 24 K CA 3.479 59.712 56.287 -0.089 0.000 0.939 24 K CB -0.010 32.452 32.500 -0.063 0.000 0.717 24 K HN -0.610 7.438 8.250 -0.135 0.121 0.438 25 V N 0.068 119.894 119.914 -0.145 0.000 2.332 25 V HA -0.471 nan 4.120 nan 0.000 0.248 25 V C 2.260 178.265 176.094 -0.148 0.000 1.055 25 V CA 4.520 66.726 62.300 -0.156 0.000 1.038 25 V CB -0.633 31.044 31.823 -0.244 0.000 0.651 25 V HN -0.291 7.794 8.190 -0.175 0.000 0.450 26 Q N -1.718 117.986 119.800 -0.160 0.000 2.119 26 Q HA -0.370 nan 4.340 nan 0.000 0.201 26 Q C 2.226 178.168 176.000 -0.096 0.000 0.972 26 Q CA 3.315 59.042 55.803 -0.128 0.000 0.847 26 Q CB -0.316 28.346 28.738 -0.127 0.000 0.903 26 Q HN 0.077 8.232 8.270 -0.192 0.000 0.433 27 A N 0.307 123.074 122.820 -0.089 0.000 1.930 27 A HA -0.304 nan 4.320 nan 0.000 0.217 27 A C 2.022 179.569 177.584 -0.062 0.000 1.175 27 A CA 3.105 55.101 52.037 -0.068 0.000 0.627 27 A CB -0.936 18.028 19.000 -0.061 0.000 0.815 27 A HN -0.267 7.727 8.150 -0.099 0.097 0.443 28 D N -1.365 118.995 120.400 -0.067 0.000 2.117 28 D HA -0.286 nan 4.640 nan 0.000 0.197 28 D C 2.763 179.022 176.300 -0.067 0.000 0.987 28 D CA 3.145 57.108 54.000 -0.062 0.000 0.829 28 D CB -0.475 40.288 40.800 -0.063 0.000 0.961 28 D HN 0.135 8.461 8.370 -0.073 0.000 0.460 29 G N -0.766 107.985 108.800 -0.081 0.000 2.408 29 G HA2 -0.314 nan 3.960 nan 0.000 0.217 29 G HA3 -0.314 nan 3.960 nan 0.000 0.217 29 G C 1.072 175.931 174.900 -0.068 0.000 1.150 29 G CA 2.215 47.265 45.100 -0.084 0.000 0.776 29 G HN 0.089 8.325 8.290 -0.090 0.000 0.542 30 T N 5.056 119.573 114.554 -0.061 0.000 2.777 30 T HA -0.313 nan 4.350 nan 0.000 0.266 30 T C 1.953 176.626 174.700 -0.045 0.000 1.040 30 T CA 5.058 67.128 62.100 -0.050 0.000 1.141 30 T CB -0.544 68.296 68.868 -0.046 0.000 0.868 30 T HN -0.116 8.084 8.240 -0.066 0.000 0.444 31 A N 1.746 124.540 122.820 -0.044 0.000 1.892 31 A HA -0.258 nan 4.320 nan 0.000 0.218 31 A C 1.432 178.993 177.584 -0.038 0.000 1.188 31 A CA 3.229 55.243 52.037 -0.038 0.000 0.631 31 A CB -0.893 18.085 19.000 -0.037 0.000 0.822 31 A HN -0.187 7.935 8.150 -0.047 0.000 0.447 32 L N -1.833 119.363 121.223 -0.045 0.000 2.017 32 L HA -0.405 nan 4.340 nan 0.000 0.208 32 L C 1.989 178.831 176.870 -0.046 0.000 1.073 32 L CA 3.133 57.944 54.840 -0.048 0.000 0.745 32 L CB -0.257 41.765 42.059 -0.061 0.000 0.894 32 L HN -0.606 7.594 8.230 -0.050 0.000 0.432 33 Q N -1.549 118.221 119.800 -0.050 0.000 2.084 33 Q HA -0.455 nan 4.340 nan 0.000 0.202 33 Q C 2.659 178.634 176.000 -0.042 0.000 0.978 33 Q CA 3.675 59.449 55.803 -0.049 0.000 0.844 33 Q CB -0.170 28.538 28.738 -0.050 0.000 0.898 33 Q HN -0.052 8.186 8.270 -0.054 0.000 0.426 34 E N -0.429 119.748 120.200 -0.038 0.000 2.077 34 E HA -0.370 nan 4.350 nan 0.000 0.193 34 E C 2.606 179.191 176.600 -0.025 0.000 0.989 34 E CA 3.328 59.708 56.400 -0.033 0.000 0.800 34 E CB -0.068 29.613 29.700 -0.030 0.000 0.746 34 E HN 0.119 8.456 8.360 -0.039 0.000 0.452 35 T N 3.337 117.879 114.554 -0.020 0.000 2.746 35 T HA -0.198 nan 4.350 nan 0.000 0.267 35 T C 2.220 176.928 174.700 0.014 0.000 1.039 35 T CA 5.007 67.102 62.100 -0.008 0.000 1.142 35 T CB -0.434 68.430 68.868 -0.007 0.000 0.866 35 T HN 0.045 8.271 8.240 -0.024 0.000 0.444 36 L N -0.043 121.190 121.223 0.017 0.000 2.141 36 L HA -0.108 nan 4.340 nan 0.000 0.209 36 L C 1.898 178.802 176.870 0.056 0.000 1.094 36 L CA 2.313 57.189 54.840 0.059 0.000 0.763 36 L CB -1.344 40.719 42.059 0.007 0.000 0.908 36 L HN -0.068 8.158 8.230 -0.006 0.000 0.437 37 c N 0.019 118.619 118.600 0.000 0.000 2.476 37 c HA -0.331 nan 4.570 nan 0.000 0.278 37 c C 1.888 175.967 174.090 -0.019 0.000 1.274 37 c CA 3.335 59.649 56.329 -0.025 0.000 1.713 37 c CB -1.963 40.510 42.510 -0.063 0.000 2.039 37 c HN -0.123 8.087 8.230 -0.015 0.011 0.484 38 A N -0.229 122.577 122.820 -0.023 0.000 1.902 38 A HA -0.291 nan 4.320 nan 0.000 0.217 38 A C 1.876 179.425 177.584 -0.059 0.000 1.181 38 A CA 3.032 55.049 52.037 -0.034 0.000 0.623 38 A CB -0.365 18.616 19.000 -0.031 0.000 0.818 38 A HN 0.132 8.269 8.150 -0.021 0.000 0.443 39 T N -6.296 108.214 114.554 -0.073 0.000 3.009 39 T HA -0.055 nan 4.350 nan 0.000 0.258 39 T C 1.255 175.719 174.700 -0.393 0.000 1.063 39 T CA 1.593 63.566 62.100 -0.212 0.000 1.139 39 T CB 0.509 69.266 68.868 -0.186 0.000 0.890 39 T HN -0.006 8.218 8.240 -0.027 0.000 0.471 40 H N -0.560 118.508 119.070 -0.002 0.000 2.923 40 H HA 0.276 nan 4.556 nan 0.000 0.268 40 H C -1.298 174.040 175.328 0.017 0.000 1.148 40 H CA -0.911 55.146 56.048 0.015 0.000 1.146 40 H CB 1.260 31.040 29.762 0.029 0.000 1.607 40 H HN -0.410 7.800 8.280 0.064 0.108 0.566 41 Q N -3.913 115.926 119.800 0.065 0.000 2.481 41 Q HA -0.343 nan 4.340 nan 0.000 0.272 41 Q C -0.576 175.447 176.000 0.039 0.000 1.157 41 Q CA 1.047 56.870 55.803 0.034 0.000 0.935 41 Q CB -3.001 25.759 28.738 0.036 0.000 1.338 41 Q HN 0.104 8.310 8.270 0.028 0.081 0.494 42 L N -1.671 119.579 121.223 0.046 0.000 2.397 42 L HA 0.012 nan 4.340 nan 0.000 0.263 42 L C -0.683 176.143 176.870 -0.073 0.000 1.136 42 L CA -0.333 54.521 54.840 0.023 0.000 1.019 42 L CB -0.698 41.388 42.059 0.045 0.000 1.352 42 L HN -0.689 7.548 8.230 0.069 0.035 0.420 43 c N -0.125 118.351 118.600 -0.207 0.000 3.065 43 c HA 0.190 nan 4.570 nan 0.000 0.285 43 c C -0.179 173.568 174.090 -0.573 0.000 1.257 43 c CA -1.125 54.970 56.329 -0.390 0.000 1.691 43 c CB 0.673 42.894 42.510 -0.482 0.000 2.089 43 c HN -0.223 7.894 8.230 -0.189 0.000 0.630 44 H N 0.103 119.188 119.070 0.025 0.000 2.860 44 H HA 0.398 nan 4.556 nan 0.000 0.312 44 H C -1.774 173.568 175.328 0.024 0.000 0.995 44 H CA -2.509 53.552 56.048 0.022 0.000 1.311 44 H CB 0.405 30.180 29.762 0.023 0.000 1.478 44 H HN -0.355 7.807 8.280 -0.197 0.000 0.508 45 P HA -0.271 nan 4.420 nan 0.000 0.218 45 P C 0.624 177.971 177.300 0.079 0.000 1.148 45 P CA 2.294 65.429 63.100 0.059 0.000 0.822 45 P CB 0.202 31.926 31.700 0.040 0.000 0.784 46 E N -2.675 117.584 120.200 0.098 0.000 2.209 46 E HA -0.268 nan 4.350 nan 0.000 0.196 46 E C 1.125 177.767 176.600 0.072 0.000 0.993 46 E CA 2.330 58.778 56.400 0.080 0.000 0.819 46 E CB -1.473 28.270 29.700 0.073 0.000 0.745 46 E HN 0.513 8.925 8.360 0.115 0.018 0.477 47 E N -2.754 117.503 120.200 0.096 0.000 2.358 47 E HA -0.087 nan 4.350 nan 0.000 0.195 47 E C 1.373 178.015 176.600 0.071 0.000 1.010 47 E CA 1.165 57.614 56.400 0.082 0.000 0.856 47 E CB 0.395 30.167 29.700 0.120 0.000 0.795 47 E HN -0.614 7.704 8.360 0.137 0.124 0.504 48 L N -2.518 118.745 121.223 0.067 0.000 2.590 48 L HA 0.164 nan 4.340 nan 0.000 0.227 48 L C 1.544 178.427 176.870 0.022 0.000 1.099 48 L CA 0.676 55.549 54.840 0.055 0.000 0.872 48 L CB 1.036 43.120 42.059 0.042 0.000 1.088 48 L HN -0.332 7.764 8.230 0.070 0.176 0.479 49 V N -1.173 118.751 119.914 0.017 0.000 2.380 49 V HA -0.419 nan 4.120 nan 0.000 0.251 49 V C 1.468 177.449 176.094 -0.189 0.000 1.063 49 V CA 3.613 65.915 62.300 0.004 0.000 1.055 49 V CB -1.064 30.793 31.823 0.058 0.000 0.657 49 V HN -0.598 7.613 8.190 0.034 0.000 0.455 50 L N -1.803 119.268 121.223 -0.253 0.000 2.046 50 L HA -0.188 nan 4.340 nan 0.000 0.208 50 L C 1.719 178.426 176.870 -0.272 0.000 1.077 50 L CA 2.490 57.072 54.840 -0.431 0.000 0.747 50 L CB -0.730 41.207 42.059 -0.203 0.000 0.896 50 L HN -0.575 7.578 8.230 -0.128 0.000 0.432 51 L N -1.164 120.002 121.223 -0.096 0.000 2.093 51 L HA -0.217 nan 4.340 nan 0.000 0.208 51 L C 1.854 178.730 176.870 0.011 0.000 1.085 51 L CA 2.572 57.410 54.840 -0.004 0.000 0.755 51 L CB -0.770 41.326 42.059 0.063 0.000 0.904 51 L HN -0.636 7.531 8.230 -0.071 0.021 0.435 52 G N -2.263 106.547 108.800 0.016 0.000 2.418 52 G HA2 -0.399 nan 3.960 nan 0.000 0.217 52 G HA3 -0.399 nan 3.960 nan 0.000 0.217 52 G C 1.148 176.142 174.900 0.157 0.000 1.158 52 G CA 2.381 47.538 45.100 0.096 0.000 0.771 52 G HN -0.227 7.938 8.290 -0.016 0.115 0.545 53 H N 2.900 121.982 119.070 0.020 0.000 2.321 53 H HA -0.323 nan 4.556 nan 0.000 0.300 53 H C 2.930 178.257 175.328 -0.003 0.000 1.087 53 H CA 1.873 57.925 56.048 0.008 0.000 1.319 53 H CB 0.071 29.840 29.762 0.012 0.000 1.379 53 H HN -0.427 7.792 8.280 0.044 0.087 0.501 54 A N -0.392 122.487 122.820 0.098 0.000 2.067 54 A HA -0.190 nan 4.320 nan 0.000 0.219 54 A C 1.348 178.938 177.584 0.010 0.000 1.158 54 A CA 2.167 54.230 52.037 0.043 0.000 0.661 54 A CB -0.313 18.702 19.000 0.025 0.000 0.801 54 A HN -0.472 7.713 8.150 0.058 0.000 0.452 55 L N -4.183 117.046 121.223 0.011 0.000 2.240 55 L HA -0.122 nan 4.340 nan 0.000 0.211 55 L C -0.242 176.566 176.870 -0.102 0.000 1.106 55 L CA 0.017 54.827 54.840 -0.050 0.000 0.793 55 L CB -0.071 41.998 42.059 0.018 0.000 0.927 55 L HN -0.082 7.942 8.230 0.041 0.231 0.446 56 G N -2.750 106.030 108.800 -0.033 0.000 2.204 56 G HA2 -0.345 nan 3.960 nan 0.000 0.244 56 G HA3 -0.345 nan 3.960 nan 0.000 0.244 56 G C -0.159 174.709 174.900 -0.053 0.000 1.062 56 G CA -0.114 44.957 45.100 -0.049 0.000 0.798 56 G HN -0.717 7.430 8.290 0.020 0.156 0.496 57 I N 1.933 122.506 120.570 0.004 0.000 2.363 57 I HA 0.048 nan 4.170 nan 0.000 0.292 57 I C -1.684 174.428 176.117 -0.008 0.000 1.075 57 I CA -2.258 59.057 61.300 0.024 0.000 1.333 57 I CB 0.541 38.603 38.000 0.104 0.000 1.415 57 I HN -0.243 7.990 8.210 0.039 0.000 0.502 58 P HA 0.099 nan 4.420 nan 0.000 0.277 58 P C -1.877 175.363 177.300 -0.099 0.000 1.240 58 P CA -0.833 62.212 63.100 -0.092 0.000 0.798 58 P CB 0.715 32.337 31.700 -0.130 0.000 0.979 59 Q N 1.138 120.900 119.800 -0.064 0.000 2.413 59 Q HA 0.322 nan 4.340 nan 0.000 0.258 59 Q C -2.031 173.955 176.000 -0.023 0.000 1.037 59 Q CA -2.617 53.171 55.803 -0.025 0.000 0.764 59 Q CB 0.693 29.451 28.738 0.034 0.000 1.217 59 Q HN 0.127 8.362 8.270 -0.058 0.000 0.490 60 P HA 0.185 nan 4.420 nan 0.000 0.268 60 P C -2.101 175.290 177.300 0.151 0.000 1.205 60 P CA -1.155 61.932 63.100 -0.022 0.000 0.771 60 P CB -0.513 31.099 31.700 -0.146 0.000 0.858 61 P HA 0.139 nan 4.420 nan 0.000 0.277 61 P C -1.113 176.320 177.300 0.222 0.000 1.240 61 P CA -0.412 62.785 63.100 0.163 0.000 0.798 61 P CB 1.274 33.033 31.700 0.098 0.000 0.979 62 L N -0.177 121.152 121.223 0.176 0.000 3.193 62 L HA 0.264 nan 4.340 nan 0.000 0.305 62 L C 1.245 178.163 176.870 0.080 0.000 1.299 62 L CA -0.523 54.392 54.840 0.125 0.000 0.904 62 L CB 0.556 42.661 42.059 0.077 0.000 1.331 62 L HN 0.101 8.422 8.230 0.152 0.000 0.588 63 S N 3.121 118.867 115.700 0.076 0.000 2.383 63 S HA -0.238 nan 4.470 nan 0.000 0.229 63 S C 1.909 176.537 174.600 0.045 0.000 1.030 63 S CA 3.090 61.322 58.200 0.054 0.000 1.002 63 S CB -0.183 63.047 63.200 0.048 0.000 0.829 63 S HN 0.206 8.573 8.310 0.087 -0.005 0.467 64 S N 1.668 117.399 115.700 0.052 0.000 2.607 64 S HA 0.041 nan 4.470 nan 0.000 0.224 64 S C 0.183 174.821 174.600 0.063 0.000 0.969 64 S CA 2.237 60.468 58.200 0.051 0.000 0.927 64 S CB -0.223 63.006 63.200 0.048 0.000 0.772 64 S HN 0.252 8.972 8.310 0.061 -0.373 0.533 65 c N -0.997 117.635 118.600 0.054 0.000 2.906 65 c HA 0.238 nan 4.570 nan 0.000 0.274 65 c C -0.579 173.513 174.090 0.003 0.000 1.257 65 c CA -1.085 55.274 56.329 0.050 0.000 1.695 65 c CB -0.429 42.104 42.510 0.038 0.000 1.958 65 c HN -0.463 7.618 8.230 0.049 0.179 0.619 66 S N 1.256 116.957 115.700 0.003 0.000 2.457 66 S HA 0.135 nan 4.470 nan 0.000 0.289 66 S C 0.947 175.521 174.600 -0.043 0.000 1.163 66 S CA -1.031 57.158 58.200 -0.017 0.000 1.078 66 S CB 0.878 64.082 63.200 0.006 0.000 0.987 66 S HN -0.631 7.628 8.310 0.020 0.063 0.482 67 S N 7.356 123.006 115.700 -0.084 0.000 2.511 67 S HA -0.477 nan 4.470 nan 0.000 0.279 67 S C 2.068 176.620 174.600 -0.080 0.000 1.169 67 S CA 2.960 61.087 58.200 -0.122 0.000 1.101 67 S CB -0.776 62.372 63.200 -0.087 0.000 0.979 67 S HN 1.094 9.356 8.310 -0.080 0.000 0.460 68 Q N 0.172 119.949 119.800 -0.039 0.000 2.033 68 Q HA -0.049 nan 4.340 nan 0.000 0.196 68 Q C 1.861 177.855 176.000 -0.010 0.000 0.970 68 Q CA 1.689 57.480 55.803 -0.021 0.000 0.828 68 Q CB -0.207 28.526 28.738 -0.008 0.000 0.895 68 Q HN -0.348 7.856 8.270 -0.030 0.048 0.440 69 A N 0.119 122.939 122.820 -0.001 0.000 2.840 69 A HA 0.160 nan 4.320 nan 0.000 0.269 69 A C -1.032 176.571 177.584 0.032 0.000 1.439 69 A CA -1.153 50.893 52.037 0.015 0.000 1.083 69 A CB -1.279 17.732 19.000 0.018 0.000 1.019 69 A HN -0.212 7.935 8.150 -0.004 0.000 0.607 70 L N -0.258 120.985 121.223 0.034 0.000 2.565 70 L HA -0.182 nan 4.340 nan 0.000 0.275 70 L C -1.064 175.914 176.870 0.181 0.000 1.137 70 L CA 0.092 54.996 54.840 0.108 0.000 0.915 70 L CB -0.566 41.521 42.059 0.047 0.000 1.232 70 L HN -0.662 7.498 8.230 0.008 0.075 0.473 71 Q N 6.759 126.642 119.800 0.138 0.000 2.309 71 Q HA 0.357 nan 4.340 nan 0.000 0.270 71 Q C -0.604 175.363 176.000 -0.055 0.000 1.023 71 Q CA -1.247 54.586 55.803 0.050 0.000 0.758 71 Q CB 2.746 31.492 28.738 0.013 0.000 1.247 71 Q HN -0.226 8.114 8.270 0.116 0.000 0.455 72 L N 7.512 128.533 121.223 -0.335 0.000 2.012 72 L HA -0.346 nan 4.340 nan 0.000 0.210 72 L C 1.351 178.026 176.870 -0.326 0.000 1.073 72 L CA 4.060 58.479 54.840 -0.703 0.000 0.748 72 L CB -0.194 41.226 42.059 -1.065 0.000 0.891 72 L HN 0.798 8.846 8.230 -0.304 0.000 0.431 73 M N -1.512 117.951 119.600 -0.227 0.000 2.117 73 M HA -0.267 nan 4.480 nan 0.000 0.262 73 M C 1.528 177.781 176.300 -0.078 0.000 1.065 73 M CA 3.753 58.964 55.300 -0.147 0.000 1.114 73 M CB -0.534 31.994 32.600 -0.120 0.000 1.361 73 M HN 0.059 8.217 8.290 -0.220 0.000 0.408 74 G N -1.745 107.024 108.800 -0.051 0.000 2.418 74 G HA2 -0.421 nan 3.960 nan 0.000 0.217 74 G HA3 -0.421 nan 3.960 nan 0.000 0.217 74 G C 0.441 175.356 174.900 0.024 0.000 1.158 74 G CA 1.817 46.916 45.100 -0.002 0.000 0.771 74 G HN -0.405 7.846 8.290 -0.065 0.000 0.545 75 c N 2.879 121.490 118.600 0.018 0.000 2.436 75 c HA -0.223 nan 4.570 nan 0.000 0.277 75 c C 1.813 175.943 174.090 0.067 0.000 1.241 75 c CA 3.615 59.978 56.329 0.057 0.000 1.721 75 c CB -1.565 40.999 42.510 0.091 0.000 2.043 75 c HN 0.229 8.453 8.230 -0.010 0.000 0.472 76 L N -0.102 121.139 121.223 0.031 0.000 2.079 76 L HA -0.382 nan 4.340 nan 0.000 0.210 76 L C 2.166 179.099 176.870 0.106 0.000 1.081 76 L CA 3.092 57.967 54.840 0.059 0.000 0.752 76 L CB -1.000 41.044 42.059 -0.026 0.000 0.896 76 L HN -0.027 8.185 8.230 -0.029 0.000 0.433 77 R N -1.087 119.457 120.500 0.073 0.000 2.073 77 R HA -0.434 nan 4.340 nan 0.000 0.234 77 R C 2.256 178.660 176.300 0.173 0.000 1.134 77 R CA 3.741 59.906 56.100 0.109 0.000 0.952 77 R CB -0.264 30.070 30.300 0.057 0.000 0.850 77 R HN -0.012 8.261 8.270 0.029 0.015 0.433 78 Q N -0.758 119.134 119.800 0.154 0.000 2.046 78 Q HA -0.298 nan 4.340 nan 0.000 0.200 78 Q C 2.742 178.916 176.000 0.290 0.000 0.975 78 Q CA 3.104 59.024 55.803 0.195 0.000 0.836 78 Q CB 0.017 28.851 28.738 0.159 0.000 0.896 78 Q HN -0.083 8.257 8.270 0.117 0.000 0.428 79 L N 0.090 121.463 121.223 0.251 0.000 2.012 79 L HA -0.396 nan 4.340 nan 0.000 0.210 79 L C 1.249 178.371 176.870 0.420 0.000 1.073 79 L CA 3.240 58.264 54.840 0.305 0.000 0.748 79 L CB -0.526 41.643 42.059 0.184 0.000 0.891 79 L HN 0.353 8.691 8.230 0.179 0.000 0.431 80 H N -1.221 118.014 119.070 0.275 0.000 2.357 80 H HA -0.337 nan 4.556 nan 0.000 0.301 80 H C 2.093 177.604 175.328 0.305 0.000 1.082 80 H CA 4.396 60.617 56.048 0.287 0.000 1.342 80 H CB 0.524 30.441 29.762 0.259 0.000 1.389 80 H HN 0.216 8.718 8.280 0.370 0.000 0.511 81 S N -0.621 115.223 115.700 0.239 0.000 2.382 81 S HA -0.322 nan 4.470 nan 0.000 0.228 81 S C 2.443 177.145 174.600 0.169 0.000 1.027 81 S CA 3.430 61.744 58.200 0.190 0.000 0.991 81 S CB -0.509 62.800 63.200 0.181 0.000 0.823 81 S HN -0.196 8.289 8.310 0.291 0.000 0.469 82 G N 1.982 110.919 108.800 0.228 0.000 2.446 82 G HA2 -0.303 nan 3.960 nan 0.000 0.217 82 G HA3 -0.303 nan 3.960 nan 0.000 0.217 82 G C 0.843 175.760 174.900 0.027 0.000 1.168 82 G CA 1.938 47.083 45.100 0.075 0.000 0.771 82 G HN -0.068 8.424 8.290 0.338 0.000 0.551 83 L N 1.000 122.411 121.223 0.312 0.000 2.201 83 L HA -0.284 nan 4.340 nan 0.000 0.212 83 L C 1.743 178.709 176.870 0.160 0.000 1.105 83 L CA 2.492 57.528 54.840 0.327 0.000 0.775 83 L CB -0.137 42.151 42.059 0.381 0.000 0.913 83 L HN -0.188 8.304 8.230 0.436 0.000 0.440 84 F N 0.515 120.406 119.950 -0.099 0.000 2.259 84 F HA -0.242 nan 4.527 nan 0.000 0.298 84 F C 1.426 177.165 175.800 -0.102 0.000 1.088 84 F CA 3.212 61.134 58.000 -0.130 0.000 1.358 84 F CB 0.298 39.172 39.000 -0.211 0.000 1.040 84 F HN -0.321 7.966 8.300 0.153 0.105 0.505 85 L N 0.529 121.611 121.223 -0.236 0.000 2.005 85 L HA -0.418 nan 4.340 nan 0.000 0.207 85 L C 1.294 177.931 176.870 -0.388 0.000 1.072 85 L CA 3.934 58.555 54.840 -0.366 0.000 0.744 85 L CB -0.244 41.581 42.059 -0.390 0.000 0.895 85 L HN -0.015 8.073 8.230 -0.082 0.093 0.433 86 Y N -2.399 117.788 120.300 -0.187 0.000 2.256 86 Y HA -0.534 nan 4.550 nan 0.000 0.288 86 Y C 2.431 178.248 175.900 -0.137 0.000 1.155 86 Y CA 3.899 61.906 58.100 -0.154 0.000 1.203 86 Y CB -0.883 37.492 38.460 -0.141 0.000 0.980 86 Y HN 0.025 8.057 8.280 -0.414 0.000 0.530 87 Q N -1.539 118.246 119.800 -0.025 0.000 2.124 87 Q HA -0.387 nan 4.340 nan 0.000 0.202 87 Q C 2.892 178.795 176.000 -0.160 0.000 0.977 87 Q CA 3.233 58.987 55.803 -0.081 0.000 0.850 87 Q CB -0.475 28.197 28.738 -0.110 0.000 0.901 87 Q HN 0.285 8.431 8.270 -0.029 0.107 0.429 88 G N -0.489 108.142 108.800 -0.281 0.000 2.403 88 G HA2 -0.225 nan 3.960 nan 0.000 0.216 88 G HA3 -0.225 nan 3.960 nan 0.000 0.216 88 G C 0.915 175.752 174.900 -0.104 0.000 1.154 88 G CA 1.566 46.525 45.100 -0.236 0.000 0.784 88 G HN -0.479 7.482 8.290 -0.385 0.098 0.538 89 L N 2.057 123.238 121.223 -0.071 0.000 2.017 89 L HA -0.392 nan 4.340 nan 0.000 0.208 89 L C 1.926 178.820 176.870 0.040 0.000 1.073 89 L CA 2.911 57.770 54.840 0.032 0.000 0.745 89 L CB -0.184 41.907 42.059 0.053 0.000 0.894 89 L HN 0.002 8.086 8.230 -0.121 0.074 0.432 90 L N -3.320 117.911 121.223 0.013 0.000 2.079 90 L HA -0.493 nan 4.340 nan 0.000 0.210 90 L C 2.246 179.102 176.870 -0.023 0.000 1.081 90 L CA 2.747 57.578 54.840 -0.015 0.000 0.752 90 L CB -0.719 41.335 42.059 -0.009 0.000 0.896 90 L HN -0.180 8.065 8.230 0.026 0.000 0.433 91 Q N -1.643 118.145 119.800 -0.020 0.000 2.079 91 Q HA -0.270 nan 4.340 nan 0.000 0.200 91 Q C 2.505 178.511 176.000 0.010 0.000 0.974 91 Q CA 2.393 58.186 55.803 -0.017 0.000 0.840 91 Q CB -0.319 28.397 28.738 -0.036 0.000 0.898 91 Q HN -0.685 7.468 8.270 -0.030 0.099 0.430 92 A N 0.194 123.044 122.820 0.050 0.000 1.933 92 A HA -0.184 nan 4.320 nan 0.000 0.218 92 A C 1.807 179.503 177.584 0.187 0.000 1.175 92 A CA 2.667 54.791 52.037 0.146 0.000 0.628 92 A CB -0.763 18.382 19.000 0.243 0.000 0.814 92 A HN -0.309 7.785 8.150 0.037 0.078 0.444 93 L N -4.533 116.698 121.223 0.014 0.000 2.265 93 L HA -0.242 nan 4.340 nan 0.000 0.215 93 L C 0.065 176.878 176.870 -0.096 0.000 1.117 93 L CA 1.079 55.801 54.840 -0.197 0.000 0.782 93 L CB -0.110 41.773 42.059 -0.293 0.000 0.914 93 L HN -0.336 7.897 8.230 0.005 0.000 0.441 94 A N -3.741 119.058 122.820 -0.036 0.000 2.687 94 A HA -0.362 nan 4.320 nan 0.000 0.299 94 A C 0.694 178.252 177.584 -0.042 0.000 1.497 94 A CA 0.546 52.569 52.037 -0.024 0.000 0.751 94 A CB -2.120 16.880 19.000 0.000 0.000 1.048 94 A HN -0.389 7.613 8.150 -0.020 0.136 0.464 95 G N -4.161 104.605 108.800 -0.056 0.000 2.205 95 G HA2 -0.445 nan 3.960 nan 0.000 0.261 95 G HA3 -0.445 nan 3.960 nan 0.000 0.261 95 G C 0.683 175.539 174.900 -0.073 0.000 0.980 95 G CA 0.249 45.316 45.100 -0.055 0.000 0.632 95 G HN 0.124 8.378 8.290 -0.059 0.000 0.533 96 I N -2.371 118.137 120.570 -0.103 0.000 4.588 96 I HA -0.657 nan 4.170 nan 0.000 0.053 96 I C -1.495 174.571 176.117 -0.086 0.000 0.617 96 I CA 3.240 64.463 61.300 -0.128 0.000 0.853 96 I CB -0.565 37.350 38.000 -0.142 0.000 0.779 96 I HN 0.363 8.309 8.210 -0.108 0.199 0.163 97 S N -3.732 111.933 115.700 -0.059 0.000 2.588 97 S HA 0.436 nan 4.470 nan 0.000 0.269 97 S C -2.647 171.941 174.600 -0.021 0.000 1.157 97 S CA -1.496 56.684 58.200 -0.033 0.000 0.824 97 S CB 1.504 64.688 63.200 -0.027 0.000 1.126 97 S HN -0.368 7.862 8.310 -0.058 0.045 0.464 98 P HA -0.079 nan 4.420 nan 0.000 0.218 98 P C -0.420 176.876 177.300 -0.006 0.000 1.148 98 P CA 1.926 65.021 63.100 -0.008 0.000 0.822 98 P CB -0.198 31.500 31.700 -0.003 0.000 0.784 99 E N -4.544 115.656 120.200 -0.001 0.000 2.299 99 E HA -0.094 nan 4.350 nan 0.000 0.193 99 E C 0.740 177.337 176.600 -0.005 0.000 0.998 99 E CA 1.509 57.909 56.400 0.000 0.000 0.851 99 E CB -0.795 28.911 29.700 0.009 0.000 0.795 99 E HN 0.386 8.731 8.360 0.003 0.016 0.492 100 L N -0.730 120.487 121.223 -0.011 0.000 2.375 100 L HA 0.122 nan 4.340 nan 0.000 0.215 100 L C 1.525 178.378 176.870 -0.029 0.000 1.108 100 L CA 0.233 55.060 54.840 -0.022 0.000 0.830 100 L CB -0.349 41.690 42.059 -0.034 0.000 0.959 100 L HN -0.161 7.910 8.230 -0.011 0.152 0.457 101 A N 0.213 123.017 122.820 -0.026 0.000 1.940 101 A HA -0.175 nan 4.320 nan 0.000 0.219 101 A C -1.431 176.139 177.584 -0.023 0.000 1.176 101 A CA 5.028 57.049 52.037 -0.027 0.000 0.631 101 A CB -2.770 16.217 19.000 -0.022 0.000 0.814 101 A HN 0.051 8.082 8.150 -0.022 0.106 0.446 102 P HA -0.256 nan 4.420 nan 0.000 0.216 102 P C 1.735 179.023 177.300 -0.021 0.000 1.150 102 P CA 3.410 66.500 63.100 -0.017 0.000 0.837 102 P CB -0.483 31.209 31.700 -0.013 0.000 0.786 103 T N 0.780 115.320 114.554 -0.025 0.000 2.777 103 T HA -0.193 nan 4.350 nan 0.000 0.266 103 T C 2.157 176.835 174.700 -0.036 0.000 1.040 103 T CA 4.846 66.928 62.100 -0.030 0.000 1.141 103 T CB -0.354 68.495 68.868 -0.032 0.000 0.868 103 T HN -0.548 7.678 8.240 -0.024 0.000 0.444 104 L N 0.654 121.853 121.223 -0.040 0.000 2.156 104 L HA -0.282 nan 4.340 nan 0.000 0.208 104 L C 1.068 177.917 176.870 -0.034 0.000 1.095 104 L CA 3.299 58.112 54.840 -0.046 0.000 0.770 104 L CB 0.029 42.054 42.059 -0.056 0.000 0.914 104 L HN -0.459 7.664 8.230 -0.039 0.084 0.439 105 D N -0.896 119.488 120.400 -0.026 0.000 2.224 105 D HA -0.185 nan 4.640 nan 0.000 0.205 105 D C 2.599 178.891 176.300 -0.013 0.000 0.965 105 D CA 3.587 57.577 54.000 -0.017 0.000 0.852 105 D CB -0.427 40.365 40.800 -0.013 0.000 0.947 105 D HN 0.315 8.669 8.370 -0.026 0.000 0.494 106 T N 3.709 118.253 114.554 -0.017 0.000 2.770 106 T HA -0.177 nan 4.350 nan 0.000 0.263 106 T C 1.950 176.639 174.700 -0.018 0.000 1.039 106 T CA 4.706 66.796 62.100 -0.015 0.000 1.142 106 T CB -0.253 68.603 68.868 -0.020 0.000 0.868 106 T HN -0.539 7.606 8.240 -0.021 0.083 0.435 107 L N 1.120 122.326 121.223 -0.029 0.000 2.021 107 L HA -0.541 nan 4.340 nan 0.000 0.215 107 L C 1.502 178.360 176.870 -0.020 0.000 1.074 107 L CA 3.570 58.388 54.840 -0.037 0.000 0.760 107 L CB -0.259 41.770 42.059 -0.051 0.000 0.889 107 L HN -0.040 8.171 8.230 -0.033 0.000 0.433 108 Q N -1.032 118.760 119.800 -0.012 0.000 2.050 108 Q HA -0.341 nan 4.340 nan 0.000 0.202 108 Q C 2.487 178.499 176.000 0.021 0.000 0.980 108 Q CA 3.413 59.218 55.803 0.003 0.000 0.840 108 Q CB -0.044 28.692 28.738 -0.003 0.000 0.898 108 Q HN -0.266 7.993 8.270 -0.019 -0.001 0.424 109 L N -0.620 120.613 121.223 0.018 0.000 2.017 109 L HA -0.470 nan 4.340 nan 0.000 0.208 109 L C 2.239 179.136 176.870 0.045 0.000 1.073 109 L CA 3.219 58.077 54.840 0.030 0.000 0.745 109 L CB -0.238 41.833 42.059 0.020 0.000 0.894 109 L HN -0.295 7.939 8.230 0.007 0.000 0.432 110 D N -1.501 118.919 120.400 0.033 0.000 2.149 110 D HA -0.172 nan 4.640 nan 0.000 0.201 110 D C 2.843 179.192 176.300 0.082 0.000 0.972 110 D CA 3.536 57.562 54.000 0.043 0.000 0.835 110 D CB -0.374 40.428 40.800 0.003 0.000 0.966 110 D HN 0.055 8.434 8.370 0.015 0.000 0.476 111 T N 2.987 117.582 114.554 0.069 0.000 2.867 111 T HA -0.112 nan 4.350 nan 0.000 0.268 111 T C 2.124 176.938 174.700 0.191 0.000 1.057 111 T CA 4.797 66.970 62.100 0.122 0.000 1.136 111 T CB -0.345 68.564 68.868 0.068 0.000 0.874 111 T HN 0.219 8.479 8.240 0.034 0.000 0.466 112 T N 4.591 119.227 114.554 0.136 0.000 2.857 112 T HA -0.186 nan 4.350 nan 0.000 0.266 112 T C 1.491 176.284 174.700 0.154 0.000 1.048 112 T CA 5.002 67.184 62.100 0.136 0.000 1.139 112 T CB -0.636 68.286 68.868 0.089 0.000 0.874 112 T HN -0.263 7.922 8.240 0.097 0.114 0.455 113 D N 2.223 122.712 120.400 0.148 0.000 2.117 113 D HA -0.239 nan 4.640 nan 0.000 0.197 113 D C 1.337 177.751 176.300 0.191 0.000 0.987 113 D CA 3.306 57.394 54.000 0.146 0.000 0.829 113 D CB -0.194 40.680 40.800 0.123 0.000 0.961 113 D HN -0.111 8.336 8.370 0.128 0.000 0.460 114 F N 0.505 120.507 119.950 0.087 0.000 2.146 114 F HA -0.330 nan 4.527 nan 0.000 0.298 114 F C 0.820 176.724 175.800 0.174 0.000 1.096 114 F CA 3.329 61.389 58.000 0.101 0.000 1.275 114 F CB 0.015 39.060 39.000 0.075 0.000 1.008 114 F HN -0.643 7.862 8.300 0.341 0.000 0.480 115 A N 0.036 122.994 122.820 0.231 0.000 1.940 115 A HA -0.356 nan 4.320 nan 0.000 0.219 115 A C 2.100 179.835 177.584 0.251 0.000 1.176 115 A CA 3.105 55.283 52.037 0.235 0.000 0.631 115 A CB -0.998 18.152 19.000 0.249 0.000 0.814 115 A HN -0.150 8.202 8.150 0.336 0.000 0.446 116 I N -1.484 119.196 120.570 0.184 0.000 2.252 116 I HA -0.656 nan 4.170 nan 0.000 0.245 116 I C 1.453 177.676 176.117 0.178 0.000 1.102 116 I CA 4.391 65.797 61.300 0.177 0.000 1.385 116 I CB -0.365 37.711 38.000 0.126 0.000 1.064 116 I HN -0.091 8.121 8.210 0.168 0.098 0.414 117 N N 0.424 119.192 118.700 0.113 0.000 2.120 117 N HA -0.339 nan 4.740 nan 0.000 0.188 117 N C 2.376 177.988 175.510 0.170 0.000 1.024 117 N CA 3.682 56.801 53.050 0.116 0.000 0.852 117 N CB 0.397 38.904 38.487 0.032 0.000 1.003 117 N HN -0.471 7.960 8.380 0.085 0.000 0.424 118 I N -0.917 119.705 120.570 0.087 0.000 2.286 118 I HA -0.367 nan 4.170 nan 0.000 0.248 118 I C 1.807 178.010 176.117 0.144 0.000 1.115 118 I CA 2.316 63.715 61.300 0.165 0.000 1.392 118 I CB -1.452 36.621 38.000 0.122 0.000 1.065 118 I HN -0.258 7.918 8.210 -0.058 0.000 0.418 119 W N 0.441 121.707 121.300 -0.057 0.000 2.381 119 W HA -0.452 nan 4.660 nan 0.000 0.301 119 W C 1.940 178.382 176.519 -0.130 0.000 1.205 119 W CA 5.301 62.514 57.345 -0.219 0.000 1.285 119 W CB -0.043 29.255 29.460 -0.269 0.000 1.133 119 W HN -0.203 8.100 8.180 0.340 0.080 0.521 120 Q N -1.731 118.153 119.800 0.140 0.000 2.112 120 Q HA -0.564 nan 4.340 nan 0.000 0.206 120 Q C 2.405 178.330 176.000 -0.124 0.000 0.987 120 Q CA 3.853 59.668 55.803 0.020 0.000 0.858 120 Q CB -0.443 28.342 28.738 0.078 0.000 0.905 120 Q HN 0.112 8.519 8.270 0.227 0.000 0.420 121 Q N -0.136 119.578 119.800 -0.144 0.000 2.079 121 Q HA -0.236 nan 4.340 nan 0.000 0.200 121 Q C 2.407 178.197 176.000 -0.350 0.000 0.974 121 Q CA 2.517 58.125 55.803 -0.325 0.000 0.840 121 Q CB -0.415 27.946 28.738 -0.629 0.000 0.898 121 Q HN -0.507 7.743 8.270 -0.034 0.000 0.430 122 M N -0.476 118.910 119.600 -0.356 0.000 2.229 122 M HA -0.445 nan 4.480 nan 0.000 0.264 122 M C 1.984 178.003 176.300 -0.470 0.000 1.063 122 M CA 4.110 59.166 55.300 -0.407 0.000 1.114 122 M CB -0.094 32.218 32.600 -0.479 0.000 1.387 122 M HN -0.318 7.790 8.290 -0.303 0.000 0.420 123 E N 0.428 120.295 120.200 -0.555 0.000 2.051 123 E HA -0.345 nan 4.350 nan 0.000 0.192 123 E C 2.713 179.133 176.600 -0.300 0.000 0.991 123 E CA 3.642 59.745 56.400 -0.495 0.000 0.799 123 E CB -0.369 29.044 29.700 -0.477 0.000 0.748 123 E HN -0.075 7.931 8.360 -0.585 0.004 0.449 124 D N 0.165 120.415 120.400 -0.249 0.000 2.178 124 D HA -0.227 nan 4.640 nan 0.000 0.201 124 D C 2.003 178.191 176.300 -0.188 0.000 0.980 124 D CA 2.916 56.803 54.000 -0.188 0.000 0.842 124 D CB -0.189 40.508 40.800 -0.170 0.000 0.948 124 D HN -0.324 7.892 8.370 -0.256 0.000 0.472 125 L N -3.390 117.698 121.223 -0.225 0.000 2.591 125 L HA 0.096 nan 4.340 nan 0.000 0.228 125 L C 0.844 177.604 176.870 -0.182 0.000 1.133 125 L CA 0.061 54.781 54.840 -0.200 0.000 0.880 125 L CB 0.051 41.972 42.059 -0.230 0.000 1.033 125 L HN -0.515 7.453 8.230 -0.265 0.103 0.450 126 G N -1.222 107.462 108.800 -0.193 0.000 2.221 126 G HA2 -0.374 nan 3.960 nan 0.000 0.265 126 G HA3 -0.374 nan 3.960 nan 0.000 0.265 126 G C -0.081 174.710 174.900 -0.183 0.000 1.041 126 G CA 1.183 46.180 45.100 -0.173 0.000 0.807 126 G HN 0.100 8.072 8.290 -0.211 0.192 0.502 127 M N -1.958 117.502 119.600 -0.233 0.000 2.306 127 M HA 0.019 nan 4.480 nan 0.000 0.292 127 M C -0.726 175.410 176.300 -0.273 0.000 1.018 127 M CA -0.431 54.736 55.300 -0.221 0.000 1.007 127 M CB 1.203 33.673 32.600 -0.216 0.000 1.510 127 M HN 0.233 8.357 8.290 -0.277 0.000 0.537 128 A N 0.682 123.264 122.820 -0.396 0.000 2.386 128 A HA 0.231 nan 4.320 nan 0.000 0.248 128 A C -1.511 175.936 177.584 -0.228 0.000 1.082 128 A CA -1.403 50.320 52.037 -0.523 0.000 0.789 128 A CB -0.432 17.966 19.000 -1.003 0.000 1.025 128 A HN -0.472 7.445 8.150 -0.389 0.000 0.490 129 P HA 0.306 nan 4.420 nan 0.000 0.272 129 P C -0.911 176.417 177.300 0.047 0.000 1.240 129 P CA 0.146 63.258 63.100 0.021 0.000 0.791 129 P CB 0.819 32.571 31.700 0.087 0.000 0.978 138 M N 1.826 121.367 119.600 -0.097 0.000 2.342 138 M HA 0.440 nan 4.480 nan 0.000 0.332 138 M C -2.103 174.089 176.300 -0.180 0.000 1.166 138 M CA -2.998 52.230 55.300 -0.119 0.000 1.086 138 M CB -0.400 32.150 32.600 -0.083 0.000 1.541 138 M HN 0.340 8.579 8.290 -0.084 0.000 0.462 139 P HA 0.044 nan 4.420 nan 0.000 0.269 139 P C -1.970 174.992 177.300 -0.563 0.000 1.215 139 P CA -0.109 62.698 63.100 -0.488 0.000 0.780 139 P CB 0.432 31.682 31.700 -0.751 0.000 0.898 140 A N 1.216 123.772 122.820 -0.441 0.000 2.276 140 A HA 0.184 nan 4.320 nan 0.000 0.300 140 A C -0.895 176.463 177.584 -0.376 0.000 1.235 140 A CA -0.516 51.349 52.037 -0.286 0.000 0.867 140 A CB 0.886 19.797 19.000 -0.149 0.000 1.137 140 A HN 0.250 8.171 8.150 -0.382 0.000 0.527 141 F N 4.284 124.210 119.950 -0.039 0.000 2.303 141 F HA 0.129 nan 4.527 nan 0.000 0.368 141 F C 0.378 176.157 175.800 -0.034 0.000 1.105 141 F CA -1.119 56.853 58.000 -0.047 0.000 1.153 141 F CB 0.224 39.187 39.000 -0.062 0.000 1.362 141 F HN 0.293 8.621 8.300 0.046 0.000 0.511 142 T N 0.170 114.793 114.554 0.115 0.000 3.057 142 T HA 0.070 nan 4.350 nan 0.000 0.254 142 T C -0.095 174.650 174.700 0.075 0.000 1.094 142 T CA -0.038 62.106 62.100 0.074 0.000 1.088 142 T CB 0.163 69.054 68.868 0.037 0.000 0.934 142 T HN 0.270 8.817 8.240 0.081 -0.258 0.497 143 S N 0.290 116.046 115.700 0.092 0.000 2.726 143 S HA 0.294 nan 4.470 nan 0.000 0.308 143 S C 0.205 174.839 174.600 0.056 0.000 1.115 143 S CA -1.821 56.428 58.200 0.082 0.000 0.965 143 S CB 2.672 65.946 63.200 0.123 0.000 1.145 143 S HN -1.006 7.502 8.310 0.113 -0.129 0.532 144 A N 0.246 123.093 122.820 0.044 0.000 1.968 144 A HA -0.119 nan 4.320 nan 0.000 0.217 144 A C 1.636 179.206 177.584 -0.023 0.000 1.169 144 A CA 2.564 54.596 52.037 -0.008 0.000 0.638 144 A CB -0.584 18.411 19.000 -0.008 0.000 0.812 144 A HN 0.681 8.868 8.150 0.060 0.000 0.446 145 F N -0.031 119.883 119.950 -0.061 0.000 2.102 145 F HA -0.379 nan 4.527 nan 0.000 0.298 145 F C 1.473 177.248 175.800 -0.043 0.000 1.105 145 F CA 2.231 60.192 58.000 -0.065 0.000 1.239 145 F CB -0.057 38.925 39.000 -0.029 0.000 0.991 145 F HN -0.219 8.189 8.300 0.202 0.013 0.474 146 Q N -1.507 118.159 119.800 -0.224 0.000 2.124 146 Q HA -0.443 nan 4.340 nan 0.000 0.202 146 Q C 2.666 178.523 176.000 -0.239 0.000 0.977 146 Q CA 3.595 59.267 55.803 -0.219 0.000 0.850 146 Q CB -0.228 28.570 28.738 0.100 0.000 0.901 146 Q HN -0.113 8.193 8.270 0.060 0.000 0.429 147 R N -0.789 119.572 120.500 -0.232 0.000 2.096 147 R HA -0.323 nan 4.340 nan 0.000 0.235 147 R C 2.681 178.739 176.300 -0.404 0.000 1.127 147 R CA 3.572 59.438 56.100 -0.390 0.000 0.968 147 R CB -0.170 29.989 30.300 -0.236 0.000 0.861 147 R HN -0.278 7.915 8.270 -0.128 0.000 0.440 148 R N -0.775 119.515 120.500 -0.349 0.000 2.090 148 R HA -0.220 nan 4.340 nan 0.000 0.228 148 R C 2.231 178.333 176.300 -0.329 0.000 1.110 148 R CA 2.973 58.885 56.100 -0.314 0.000 0.973 148 R CB -0.435 29.687 30.300 -0.297 0.000 0.869 148 R HN -0.175 7.815 8.270 -0.325 0.085 0.440 149 A N -1.486 121.046 122.820 -0.481 0.000 1.898 149 A HA -0.098 nan 4.320 nan 0.000 0.216 149 A C 2.025 179.454 177.584 -0.260 0.000 1.181 149 A CA 3.116 54.912 52.037 -0.403 0.000 0.620 149 A CB -0.813 17.791 19.000 -0.660 0.000 0.819 149 A HN 0.241 7.999 8.150 -0.653 0.000 0.442 150 G N -1.831 106.782 108.800 -0.311 0.000 2.440 150 G HA2 -0.398 nan 3.960 nan 0.000 0.218 150 G HA3 -0.398 nan 3.960 nan 0.000 0.218 150 G C 1.088 175.814 174.900 -0.289 0.000 1.154 150 G CA 2.009 46.925 45.100 -0.306 0.000 0.767 150 G HN 0.240 8.299 8.290 -0.385 0.000 0.552 151 G N 0.630 109.235 108.800 -0.325 0.000 2.440 151 G HA2 -0.292 nan 3.960 nan 0.000 0.218 151 G HA3 -0.292 nan 3.960 nan 0.000 0.218 151 G C 1.222 176.035 174.900 -0.145 0.000 1.154 151 G CA 1.944 46.908 45.100 -0.226 0.000 0.767 151 G HN 0.045 7.924 8.290 -0.391 0.176 0.552 152 V N 2.927 122.763 119.914 -0.130 0.000 2.591 152 V HA -0.207 nan 4.120 nan 0.000 0.249 152 V C 2.011 178.073 176.094 -0.054 0.000 1.053 152 V CA 3.068 65.318 62.300 -0.083 0.000 1.068 152 V CB -0.530 31.250 31.823 -0.070 0.000 0.689 152 V HN -0.432 7.572 8.190 -0.160 0.090 0.462 153 L N -0.716 120.481 121.223 -0.044 0.000 2.044 153 L HA -0.372 nan 4.340 nan 0.000 0.205 153 L C 1.818 178.700 176.870 0.020 0.000 1.075 153 L CA 3.761 58.603 54.840 0.005 0.000 0.747 153 L CB -0.578 41.499 42.059 0.030 0.000 0.903 153 L HN -0.209 7.979 8.230 -0.071 0.000 0.435 154 V N -0.932 118.991 119.914 0.014 0.000 2.287 154 V HA -0.540 nan 4.120 nan 0.000 0.248 154 V C 1.762 177.815 176.094 -0.069 0.000 1.053 154 V CA 4.733 67.059 62.300 0.044 0.000 1.027 154 V CB -1.191 30.655 31.823 0.038 0.000 0.646 154 V HN 0.102 8.282 8.190 -0.018 0.000 0.447 155 A N -2.658 120.109 122.820 -0.087 0.000 1.969 155 A HA -0.278 nan 4.320 nan 0.000 0.218 155 A C 2.148 179.672 177.584 -0.101 0.000 1.169 155 A CA 3.304 55.273 52.037 -0.114 0.000 0.635 155 A CB -0.819 18.126 19.000 -0.092 0.000 0.810 155 A HN -0.301 7.803 8.150 -0.077 0.000 0.445 156 S N -1.798 113.866 115.700 -0.061 0.000 2.387 156 S HA -0.213 nan 4.470 nan 0.000 0.226 156 S C 2.231 176.819 174.600 -0.020 0.000 1.026 156 S CA 2.715 60.895 58.200 -0.033 0.000 0.972 156 S CB -0.166 63.029 63.200 -0.008 0.000 0.814 156 S HN -0.366 7.904 8.310 -0.049 0.010 0.477 157 N N 2.335 121.026 118.700 -0.015 0.000 2.109 157 N HA -0.199 nan 4.740 nan 0.000 0.188 157 N C 2.233 177.708 175.510 -0.059 0.000 1.034 157 N CA 2.678 55.749 53.050 0.035 0.000 0.846 157 N CB -0.111 38.461 38.487 0.142 0.000 1.010 157 N HN -0.061 8.227 8.380 -0.015 0.083 0.425 158 L N 0.039 121.040 121.223 -0.371 0.000 2.081 158 L HA -0.474 nan 4.340 nan 0.000 0.212 158 L C 1.974 178.754 176.870 -0.149 0.000 1.080 158 L CA 3.623 58.142 54.840 -0.534 0.000 0.754 158 L CB -0.261 41.400 42.059 -0.664 0.000 0.893 158 L HN 0.273 8.269 8.230 -0.390 0.000 0.433 159 Q N -2.941 116.793 119.800 -0.109 0.000 2.167 159 Q HA -0.311 nan 4.340 nan 0.000 0.202 159 Q C 2.516 178.516 176.000 -0.001 0.000 0.970 159 Q CA 3.295 59.060 55.803 -0.062 0.000 0.855 159 Q CB -0.066 28.636 28.738 -0.061 0.000 0.911 159 Q HN -0.367 7.818 8.270 -0.126 0.009 0.438 160 S N 0.196 115.925 115.700 0.050 0.000 2.439 160 S HA -0.151 nan 4.470 nan 0.000 0.224 160 S C 1.693 176.369 174.600 0.128 0.000 1.029 160 S CA 2.673 60.920 58.200 0.078 0.000 0.946 160 S CB 0.333 63.584 63.200 0.085 0.000 0.797 160 S HN -0.427 7.811 8.310 0.050 0.102 0.504 161 F N 5.311 125.274 119.950 0.021 0.000 2.065 161 F HA -0.387 nan 4.527 nan 0.000 0.298 161 F C 1.067 176.909 175.800 0.071 0.000 1.112 161 F CA 4.230 62.272 58.000 0.071 0.000 1.212 161 F CB 0.133 39.190 39.000 0.095 0.000 0.975 161 F HN 0.062 8.537 8.300 0.293 0.000 0.476 162 L N -2.897 118.353 121.223 0.046 0.000 2.056 162 L HA -0.371 nan 4.340 nan 0.000 0.207 162 L C 2.010 178.870 176.870 -0.017 0.000 1.078 162 L CA 3.026 57.832 54.840 -0.057 0.000 0.749 162 L CB -0.888 41.094 42.059 -0.127 0.000 0.901 162 L HN -0.340 7.987 8.230 0.161 0.000 0.433 163 E N -0.144 120.059 120.200 0.006 0.000 2.051 163 E HA -0.292 nan 4.350 nan 0.000 0.192 163 E C 2.650 179.294 176.600 0.074 0.000 0.991 163 E CA 2.928 59.361 56.400 0.054 0.000 0.799 163 E CB -0.387 29.335 29.700 0.037 0.000 0.748 163 E HN -0.749 7.610 8.360 -0.000 0.000 0.449 164 L N -1.649 119.591 121.223 0.029 0.000 2.012 164 L HA -0.399 nan 4.340 nan 0.000 0.210 164 L C 2.238 179.110 176.870 0.004 0.000 1.073 164 L CA 3.045 57.894 54.840 0.015 0.000 0.748 164 L CB -0.463 41.597 42.059 0.003 0.000 0.891 164 L HN 0.236 8.478 8.230 0.021 0.000 0.431 165 A N -1.260 121.528 122.820 -0.052 0.000 1.877 165 A HA -0.331 nan 4.320 nan 0.000 0.216 165 A C 1.701 179.353 177.584 0.114 0.000 1.186 165 A CA 3.030 55.058 52.037 -0.014 0.000 0.620 165 A CB -0.883 18.052 19.000 -0.108 0.000 0.822 165 A HN -0.166 7.903 8.150 -0.134 0.000 0.443 166 Y N 0.918 121.241 120.300 0.039 0.000 2.242 166 Y HA -0.482 nan 4.550 nan 0.000 0.291 166 Y C 1.652 177.599 175.900 0.078 0.000 1.137 166 Y CA 3.182 61.325 58.100 0.072 0.000 1.181 166 Y CB 0.201 38.687 38.460 0.042 0.000 0.989 166 Y HN -0.101 8.312 8.280 0.221 0.000 0.527 167 R N -2.640 117.861 120.500 0.003 0.000 2.120 167 R HA -0.361 nan 4.340 nan 0.000 0.234 167 R C 1.579 177.903 176.300 0.041 0.000 1.123 167 R CA 2.582 58.655 56.100 -0.046 0.000 0.975 167 R CB -1.550 28.775 30.300 0.043 0.000 0.866 167 R HN -0.043 8.301 8.270 0.123 0.000 0.446 168 A N -0.584 122.256 122.820 0.033 0.000 1.840 168 A HA -0.192 nan 4.320 nan 0.000 0.214 168 A C 2.343 180.001 177.584 0.123 0.000 1.198 168 A CA 2.366 54.413 52.037 0.016 0.000 0.608 168 A CB -0.779 18.260 19.000 0.064 0.000 0.839 168 A HN -0.553 7.496 8.150 0.033 0.121 0.443 169 L N -1.027 120.300 121.223 0.173 0.000 2.064 169 L HA -0.408 nan 4.340 nan 0.000 0.216 169 L C 2.725 179.663 176.870 0.112 0.000 1.077 169 L CA 3.220 58.213 54.840 0.256 0.000 0.766 169 L CB -0.829 41.367 42.059 0.229 0.000 0.890 169 L HN -0.133 8.183 8.230 0.144 0.000 0.435 170 R N -2.432 117.989 120.500 -0.133 0.000 2.211 170 R HA -0.374 nan 4.340 nan 0.000 0.240 170 R C 2.555 178.731 176.300 -0.207 0.000 1.144 170 R CA 2.577 58.538 56.100 -0.231 0.000 0.992 170 R CB -0.630 29.430 30.300 -0.400 0.000 0.869 170 R HN -0.326 7.786 8.270 -0.256 0.005 0.462 171 H N -2.223 116.680 119.070 -0.277 0.000 2.470 171 H HA -0.062 nan 4.556 nan 0.000 0.289 171 H C 1.929 177.036 175.328 -0.368 0.000 1.033 171 H CA 2.695 58.500 56.048 -0.405 0.000 1.331 171 H CB 0.247 29.602 29.762 -0.680 0.000 1.414 171 H HN 0.077 8.210 8.280 0.061 0.183 0.545 172 F N 0.157 120.171 119.950 0.105 0.000 2.974 172 F HA 0.092 nan 4.527 nan 0.000 0.292 172 F C -1.210 174.615 175.800 0.042 0.000 1.209 172 F CA -1.788 56.249 58.000 0.060 0.000 1.366 172 F CB -2.440 36.590 39.000 0.049 0.000 1.033 172 F HN -0.263 7.945 8.300 0.084 0.143 0.516 173 A N 0.000 122.893 122.820 0.122 0.000 2.254 173 A HA 0.000 nan 4.320 nan 0.000 0.244 173 A CA 0.000 52.085 52.037 0.080 0.000 0.836 173 A CB 0.000 19.004 19.000 0.006 0.000 0.831 173 A HN 0.000 8.058 8.150 0.046 0.120 0.486