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 1lk3_1_B DATA FIRST_RESID 21 DATA SEQUENCE NMLRDLRDAF SRVKTFFQMK DQLDNLLLKE SLLEDFKGYL GcQALSEMIQ DATA SEQUENCE FYLEEVMPQA ENQDPDIKAH VNSLGENLKT LRLRLRRCHR FLPcEXKSKA DATA SEQUENCE VEQVKNAFNK LQEKGIYKAM SEFDIFINYI EAYMTMK 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.487 175.510 -0.038 0.000 1.280 21 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 21 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 22 M N 1.059 120.626 119.600 -0.054 0.000 2.501 22 M HA 0.369 4.848 4.480 -0.001 0.000 0.261 22 M C 1.345 177.619 176.300 -0.043 0.000 1.129 22 M CA 0.512 55.783 55.300 -0.048 0.000 1.126 22 M CB -0.635 31.925 32.600 -0.067 0.000 1.359 22 M HN 0.477 nan 8.290 nan 0.000 0.471 23 L N -0.025 121.165 121.223 -0.055 0.000 2.275 23 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 23 L C 2.370 179.231 176.870 -0.016 0.000 1.119 23 L CA 0.906 55.716 54.840 -0.051 0.000 0.790 23 L CB -0.748 41.270 42.059 -0.068 0.000 0.919 23 L HN 0.374 nan 8.230 nan 0.000 0.443 24 R N -0.113 120.381 120.500 -0.010 0.000 2.115 24 R HA -0.101 4.238 4.340 -0.001 0.000 0.226 24 R C 1.271 177.581 176.300 0.017 0.000 1.100 24 R CA 1.518 57.622 56.100 0.007 0.000 0.980 24 R CB -0.497 29.804 30.300 0.001 0.000 0.875 24 R HN 0.222 nan 8.270 nan 0.000 0.445 25 D N 1.176 121.582 120.400 0.009 0.000 2.123 25 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 25 D C 1.739 178.058 176.300 0.032 0.000 0.976 25 D CA 0.770 54.778 54.000 0.013 0.000 0.831 25 D CB -0.035 40.767 40.800 0.003 0.000 0.974 25 D HN 0.101 nan 8.370 nan 0.000 0.469 26 L N 0.529 121.776 121.223 0.040 0.000 2.156 26 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 26 L C 1.869 178.824 176.870 0.141 0.000 1.095 26 L CA 1.532 56.423 54.840 0.085 0.000 0.770 26 L CB -0.112 41.996 42.059 0.082 0.000 0.914 26 L HN -0.138 nan 8.230 nan 0.000 0.439 27 R N -0.624 119.941 120.500 0.108 0.000 2.148 27 R HA -0.098 4.242 4.340 -0.001 0.000 0.223 27 R C 1.563 177.954 176.300 0.151 0.000 1.088 27 R CA 1.134 57.325 56.100 0.153 0.000 0.985 27 R CB -0.159 30.195 30.300 0.090 0.000 0.880 27 R HN 0.436 nan 8.270 nan 0.000 0.451 28 D N 0.375 120.825 120.400 0.084 0.000 2.137 28 D HA -0.051 4.589 4.640 -0.001 0.000 0.202 28 D C 1.767 178.080 176.300 0.023 0.000 0.970 28 D CA 1.259 55.284 54.000 0.042 0.000 0.837 28 D CB -0.200 40.610 40.800 0.016 0.000 0.981 28 D HN 0.149 nan 8.370 nan 0.000 0.475 29 A N 0.618 123.460 122.820 0.037 0.000 1.877 29 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 29 A C 2.109 179.702 177.584 0.015 0.000 1.186 29 A CA 1.086 53.126 52.037 0.003 0.000 0.620 29 A CB -1.063 17.944 19.000 0.012 0.000 0.822 29 A HN 0.240 nan 8.150 nan 0.000 0.443 30 F N 2.353 122.280 119.950 -0.039 0.000 2.126 30 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 30 F C 2.706 178.514 175.800 0.014 0.000 1.096 30 F CA 1.933 59.923 58.000 -0.017 0.000 1.255 30 F CB -0.563 38.499 39.000 0.103 0.000 0.997 30 F HN 0.322 nan 8.300 nan 0.000 0.479 31 S N 0.327 115.962 115.700 -0.109 0.000 2.440 31 S HA -0.228 4.242 4.470 -0.001 0.000 0.238 31 S C 1.965 176.422 174.600 -0.238 0.000 1.010 31 S CA 1.133 59.217 58.200 -0.193 0.000 0.972 31 S CB -0.820 62.353 63.200 -0.044 0.000 0.774 31 S HN 0.549 nan 8.310 nan 0.000 0.501 32 R N 0.702 121.053 120.500 -0.248 0.000 2.236 32 R HA 0.094 4.433 4.340 -0.001 0.000 0.208 32 R C 1.841 177.995 176.300 -0.244 0.000 1.036 32 R CA 1.191 57.090 56.100 -0.335 0.000 1.001 32 R CB -0.244 29.718 30.300 -0.563 0.000 0.896 32 R HN 0.630 nan 8.270 nan 0.000 0.464 33 V N -3.269 116.526 119.914 -0.198 0.000 3.502 33 V HA 0.139 4.259 4.120 -0.001 0.000 0.288 33 V C 1.929 178.028 176.094 0.008 0.000 1.461 33 V CA -0.116 62.186 62.300 0.003 0.000 1.029 33 V CB 0.256 32.191 31.823 0.186 0.000 0.843 33 V HN -0.008 nan 8.190 nan 0.000 0.438 34 K N 2.320 122.513 120.400 -0.346 0.000 2.015 34 K HA -0.290 4.029 4.320 -0.001 0.000 0.220 34 K C 2.239 178.843 176.600 0.006 0.000 1.055 34 K CA 3.309 59.409 56.287 -0.312 0.000 0.951 34 K CB -0.802 31.462 32.500 -0.393 0.000 0.725 34 K HN 0.739 nan 8.250 nan 0.000 0.449 35 T N -0.669 113.883 114.554 -0.004 0.000 2.699 35 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 35 T C 1.824 176.548 174.700 0.040 0.000 1.036 35 T CA 1.579 63.697 62.100 0.030 0.000 1.147 35 T CB -0.826 68.054 68.868 0.019 0.000 0.862 35 T HN 0.379 nan 8.240 nan 0.000 0.446 36 F N 1.690 121.582 119.950 -0.097 0.000 2.095 36 F HA 0.023 4.550 4.527 0.000 0.000 0.298 36 F C 1.730 177.394 175.800 -0.226 0.000 1.104 36 F CA 1.133 58.995 58.000 -0.230 0.000 1.232 36 F CB -0.421 38.304 39.000 -0.458 0.000 0.987 36 F HN 0.151 nan 8.300 nan 0.000 0.475 37 F N -0.407 119.636 119.950 0.154 0.000 2.569 37 F HA 0.069 4.596 4.527 -0.001 0.000 0.295 37 F C 1.163 177.077 175.800 0.189 0.000 1.115 37 F CA -0.002 58.103 58.000 0.175 0.000 1.450 37 F CB -0.850 38.266 39.000 0.194 0.000 1.107 37 F HN -0.150 nan 8.300 nan 0.000 0.563 38 Q N 1.612 121.571 119.800 0.264 0.000 2.283 38 Q HA 0.081 4.421 4.340 -0.001 0.000 0.301 38 Q C -0.645 175.427 176.000 0.121 0.000 1.063 38 Q CA 0.996 56.913 55.803 0.189 0.000 0.952 38 Q CB 0.310 29.122 28.738 0.123 0.000 1.166 38 Q HN 0.259 nan 8.270 nan 0.000 0.381 39 M N 3.362 123.031 119.600 0.116 0.000 2.644 39 M HA 0.518 4.997 4.480 -0.001 0.000 0.304 39 M C -0.605 175.719 176.300 0.040 0.000 1.215 39 M CA -0.907 54.421 55.300 0.047 0.000 0.871 39 M CB 2.453 35.078 32.600 0.040 0.000 1.740 39 M HN 0.641 nan 8.290 nan 0.000 0.464 40 K N -1.249 119.158 120.400 0.011 0.000 2.263 40 K HA 0.553 4.872 4.320 -0.001 0.000 0.249 40 K C -0.365 176.239 176.600 0.005 0.000 1.076 40 K CA -0.777 55.519 56.287 0.015 0.000 0.884 40 K CB 1.218 33.725 32.500 0.011 0.000 1.394 40 K HN 0.630 nan 8.250 nan 0.000 0.476 41 D N -0.500 119.906 120.400 0.009 0.000 2.758 41 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 41 D C -0.711 175.593 176.300 0.007 0.000 1.036 41 D CA 1.549 55.552 54.000 0.005 0.000 1.030 41 D CB -0.437 40.361 40.800 -0.004 0.000 1.109 41 D HN 0.681 nan 8.370 nan 0.000 0.430 42 Q N 0.513 120.320 119.800 0.012 0.000 2.297 42 Q HA 0.309 4.649 4.340 -0.001 0.000 0.267 42 Q C 0.584 176.598 176.000 0.023 0.000 1.006 42 Q CA -0.096 55.716 55.803 0.015 0.000 0.896 42 Q CB 0.714 29.465 28.738 0.022 0.000 1.186 42 Q HN 0.324 nan 8.270 nan 0.000 0.392 43 L N 4.680 125.915 121.223 0.019 0.000 2.450 43 L HA -0.050 4.290 4.340 -0.001 0.000 0.256 43 L C -0.311 176.576 176.870 0.029 0.000 1.374 43 L CA -0.244 54.609 54.840 0.022 0.000 1.210 43 L CB -0.802 41.267 42.059 0.017 0.000 1.394 43 L HN 0.678 nan 8.230 nan 0.000 0.438 44 D N 0.904 121.326 120.400 0.037 0.000 3.172 44 D HA -0.276 4.364 4.640 -0.001 0.000 0.196 44 D C 0.167 176.495 176.300 0.047 0.000 1.270 44 D CA 0.754 54.782 54.000 0.047 0.000 0.665 44 D CB -0.969 39.860 40.800 0.048 0.000 0.923 44 D HN 0.567 nan 8.370 nan 0.000 0.400 45 N N 1.151 119.879 118.700 0.047 0.000 2.968 45 N HA 0.079 4.819 4.740 -0.001 0.000 0.271 45 N C 0.164 175.708 175.510 0.058 0.000 1.174 45 N CA -0.774 52.304 53.050 0.046 0.000 1.096 45 N CB 0.309 38.820 38.487 0.040 0.000 1.403 45 N HN 0.080 nan 8.380 nan 0.000 0.522 46 L N 1.960 123.218 121.223 0.059 0.000 2.628 46 L HA -0.160 4.180 4.340 -0.001 0.000 0.292 46 L C 1.352 178.261 176.870 0.065 0.000 1.250 46 L CA 0.660 55.539 54.840 0.066 0.000 0.892 46 L CB 0.216 42.313 42.059 0.063 0.000 1.138 46 L HN 0.478 nan 8.230 nan 0.000 0.502 47 L N 4.143 125.412 121.223 0.077 0.000 2.221 47 L HA 0.174 4.513 4.340 -0.001 0.000 0.202 47 L C 0.777 177.679 176.870 0.053 0.000 1.074 47 L CA 1.115 56.001 54.840 0.077 0.000 0.795 47 L CB 0.087 42.218 42.059 0.119 0.000 0.960 47 L HN 0.435 nan 8.230 nan 0.000 0.458 48 L N 2.254 123.507 121.223 0.051 0.000 2.328 48 L HA 0.271 4.611 4.340 -0.001 0.000 0.280 48 L C 0.075 177.004 176.870 0.098 0.000 1.111 48 L CA -0.092 54.775 54.840 0.045 0.000 0.909 48 L CB -0.026 42.003 42.059 -0.051 0.000 1.277 48 L HN 0.145 nan 8.230 nan 0.000 0.433 49 K N 1.328 121.794 120.400 0.110 0.000 2.240 49 K HA 0.294 4.614 4.320 -0.001 0.000 0.237 49 K C 0.795 177.475 176.600 0.133 0.000 1.027 49 K CA -0.831 55.524 56.287 0.114 0.000 0.937 49 K CB 1.255 33.788 32.500 0.055 0.000 1.171 49 K HN 0.362 nan 8.250 nan 0.000 0.479 50 E N 0.782 121.028 120.200 0.075 0.000 2.045 50 E HA -0.305 4.044 4.350 -0.001 0.000 0.212 50 E C 1.844 178.407 176.600 -0.062 0.000 1.039 50 E CA 2.356 58.763 56.400 0.012 0.000 0.860 50 E CB -0.423 29.280 29.700 0.005 0.000 0.776 50 E HN 0.637 nan 8.360 nan 0.000 0.467 51 S N 1.280 116.951 115.700 -0.048 0.000 2.407 51 S HA -0.235 4.235 4.470 -0.001 0.000 0.235 51 S C 2.010 176.527 174.600 -0.139 0.000 1.036 51 S CA 1.416 59.570 58.200 -0.076 0.000 1.013 51 S CB -0.442 62.728 63.200 -0.049 0.000 0.820 51 S HN 0.210 nan 8.310 nan 0.000 0.476 52 L N 1.024 122.156 121.223 -0.152 0.000 2.027 52 L HA 0.138 4.478 4.340 -0.001 0.000 0.206 52 L C 2.246 178.760 176.870 -0.592 0.000 1.074 52 L CA 1.493 56.149 54.840 -0.307 0.000 0.745 52 L CB -1.079 40.882 42.059 -0.164 0.000 0.898 52 L HN 0.365 nan 8.230 nan 0.000 0.433 53 L N 0.103 120.969 121.223 -0.595 0.000 1.990 53 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 53 L C 2.420 179.110 176.870 -0.300 0.000 1.072 53 L CA 1.989 56.390 54.840 -0.732 0.000 0.755 53 L CB -0.981 40.522 42.059 -0.927 0.000 0.889 53 L HN 0.452 nan 8.230 nan 0.000 0.432 54 E N -0.878 119.195 120.200 -0.212 0.000 2.118 54 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 54 E C 1.821 178.396 176.600 -0.042 0.000 0.992 54 E CA 1.374 57.719 56.400 -0.091 0.000 0.804 54 E CB -0.198 29.459 29.700 -0.072 0.000 0.741 54 E HN 0.618 nan 8.360 nan 0.000 0.458 55 D N -0.265 120.076 120.400 -0.099 0.000 2.144 55 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 55 D C 1.426 177.800 176.300 0.124 0.000 0.978 55 D CA 0.734 54.717 54.000 -0.029 0.000 0.833 55 D CB 0.005 40.742 40.800 -0.104 0.000 0.961 55 D HN 0.018 nan 8.370 nan 0.000 0.470 56 F N 0.990 120.960 119.950 0.033 0.000 2.269 56 F HA 0.014 4.541 4.527 -0.001 0.000 0.301 56 F C 2.105 178.004 175.800 0.165 0.000 1.082 56 F CA 0.924 58.975 58.000 0.086 0.000 1.360 56 F CB -0.372 38.676 39.000 0.080 0.000 1.041 56 F HN 0.036 nan 8.300 nan 0.000 0.512 57 K N -0.501 120.061 120.400 0.269 0.000 2.361 57 K HA 0.156 4.475 4.320 -0.001 0.000 0.196 57 K C 1.515 178.181 176.600 0.109 0.000 1.039 57 K CA 0.352 56.733 56.287 0.155 0.000 1.001 57 K CB -0.244 32.302 32.500 0.077 0.000 0.795 57 K HN 0.188 nan 8.250 nan 0.000 0.495 58 G N 0.136 109.010 108.800 0.124 0.000 2.712 58 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.258 58 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.258 58 G C 0.209 175.200 174.900 0.152 0.000 1.241 58 G CA -0.271 44.902 45.100 0.121 0.000 0.923 58 G HN 0.211 nan 8.290 nan 0.000 0.548 59 Y N -0.829 119.496 120.300 0.042 0.000 2.315 59 Y HA -0.016 4.534 4.550 -0.001 0.000 0.288 59 Y C 1.843 177.774 175.900 0.052 0.000 1.154 59 Y CA 1.215 59.337 58.100 0.037 0.000 1.229 59 Y CB 0.138 38.612 38.460 0.023 0.000 0.980 59 Y HN 0.130 nan 8.280 nan 0.000 0.540 60 L N -0.722 120.673 121.223 0.287 0.000 3.218 60 L HA 0.296 4.635 4.340 -0.001 0.000 0.279 60 L C 1.881 178.861 176.870 0.183 0.000 1.287 60 L CA 0.153 55.126 54.840 0.221 0.000 1.024 60 L CB 0.152 42.317 42.059 0.177 0.000 1.409 60 L HN 0.150 nan 8.230 nan 0.000 0.580 61 G N -0.440 108.482 108.800 0.204 0.000 2.470 61 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 61 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 61 G C 1.601 176.627 174.900 0.209 0.000 1.121 61 G CA 0.899 46.159 45.100 0.266 0.000 0.766 61 G HN 0.526 nan 8.290 nan 0.000 0.553 62 c N 0.127 118.841 118.600 0.190 0.000 2.432 62 c HA -0.034 4.536 4.570 -0.001 0.000 0.277 62 c C 2.845 176.953 174.090 0.031 0.000 1.249 62 c CA 1.629 58.021 56.329 0.105 0.000 1.725 62 c CB -0.888 41.711 42.510 0.148 0.000 2.028 62 c HN 0.566 nan 8.230 nan 0.000 0.477 63 Q N 0.470 120.320 119.800 0.083 0.000 2.084 63 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 63 Q C 2.533 178.589 176.000 0.093 0.000 0.978 63 Q CA 1.883 57.732 55.803 0.077 0.000 0.844 63 Q CB -0.337 28.451 28.738 0.084 0.000 0.898 63 Q HN 0.809 nan 8.270 nan 0.000 0.426 64 A N 1.004 123.912 122.820 0.146 0.000 1.865 64 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 64 A C 2.074 179.853 177.584 0.326 0.000 1.191 64 A CA 1.555 53.737 52.037 0.242 0.000 0.623 64 A CB -0.810 18.397 19.000 0.345 0.000 0.826 64 A HN 0.391 nan 8.150 nan 0.000 0.444 65 L N -0.143 121.150 121.223 0.117 0.000 2.046 65 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 65 L C 2.528 179.368 176.870 -0.049 0.000 1.077 65 L CA 2.731 57.419 54.840 -0.253 0.000 0.747 65 L CB -0.777 40.697 42.059 -0.974 0.000 0.896 65 L HN 0.349 nan 8.230 nan 0.000 0.432 66 S N -0.821 114.860 115.700 -0.032 0.000 2.382 66 S HA -0.215 4.255 4.470 -0.001 0.000 0.228 66 S C 1.864 176.517 174.600 0.088 0.000 1.027 66 S CA 1.568 59.783 58.200 0.024 0.000 0.991 66 S CB -0.341 62.874 63.200 0.026 0.000 0.823 66 S HN 0.683 nan 8.310 nan 0.000 0.469 67 E N 0.185 120.448 120.200 0.105 0.000 2.047 67 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 67 E C 2.254 178.952 176.600 0.164 0.000 0.987 67 E CA 1.219 57.684 56.400 0.109 0.000 0.799 67 E CB -0.167 29.579 29.700 0.076 0.000 0.752 67 E HN 0.429 nan 8.360 nan 0.000 0.449 68 M N 0.385 120.123 119.600 0.230 0.000 2.117 68 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 68 M C 2.304 178.804 176.300 0.332 0.000 1.065 68 M CA 1.363 56.841 55.300 0.296 0.000 1.114 68 M CB -0.657 32.235 32.600 0.488 0.000 1.361 68 M HN 0.165 nan 8.290 nan 0.000 0.408 69 I N -0.517 120.259 120.570 0.344 0.000 2.202 69 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 69 I C 2.632 178.882 176.117 0.222 0.000 1.091 69 I CA 1.263 62.761 61.300 0.329 0.000 1.368 69 I CB -0.520 37.604 38.000 0.207 0.000 1.058 69 I HN 0.416 nan 8.210 nan 0.000 0.410 70 Q N 0.997 120.899 119.800 0.170 0.000 2.061 70 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 70 Q C 2.341 178.414 176.000 0.123 0.000 0.984 70 Q CA 2.035 57.912 55.803 0.124 0.000 0.846 70 Q CB -0.263 28.538 28.738 0.105 0.000 0.902 70 Q HN 0.506 nan 8.270 nan 0.000 0.421 71 F N -0.145 119.788 119.950 -0.028 0.000 2.065 71 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 71 F C 1.713 177.392 175.800 -0.202 0.000 1.112 71 F CA 1.708 59.617 58.000 -0.151 0.000 1.212 71 F CB -0.286 38.569 39.000 -0.242 0.000 0.975 71 F HN 0.137 nan 8.300 nan 0.000 0.476 72 Y N 0.522 120.586 120.300 -0.393 0.000 2.181 72 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 72 Y C 2.284 178.017 175.900 -0.278 0.000 1.146 72 Y CA 1.686 59.506 58.100 -0.467 0.000 1.164 72 Y CB -0.368 37.990 38.460 -0.170 0.000 0.982 72 Y HN 0.079 nan 8.280 nan 0.000 0.515 73 L N -0.519 120.727 121.223 0.037 0.000 2.027 73 L HA -0.199 4.141 4.340 -0.001 0.000 0.206 73 L C 2.025 178.869 176.870 -0.043 0.000 1.074 73 L CA 1.645 56.495 54.840 0.016 0.000 0.745 73 L CB -0.397 41.695 42.059 0.055 0.000 0.898 73 L HN 0.286 nan 8.230 nan 0.000 0.433 74 E N -0.916 119.250 120.200 -0.057 0.000 2.216 74 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 74 E C 1.806 178.352 176.600 -0.090 0.000 0.973 74 E CA 0.463 56.835 56.400 -0.048 0.000 0.851 74 E CB 0.335 30.034 29.700 -0.002 0.000 0.804 74 E HN 0.402 nan 8.360 nan 0.000 0.477 75 E N 0.195 120.265 120.200 -0.218 0.000 2.256 75 E HA 0.028 4.378 4.350 -0.001 0.000 0.198 75 E C 2.242 178.614 176.600 -0.379 0.000 0.908 75 E CA 0.359 56.608 56.400 -0.252 0.000 0.915 75 E CB 0.085 29.659 29.700 -0.211 0.000 0.890 75 E HN 0.024 nan 8.360 nan 0.000 0.484 76 V N 1.608 121.094 119.914 -0.713 0.000 2.331 76 V HA -0.116 4.004 4.120 -0.001 0.000 0.242 76 V C 2.447 178.398 176.094 -0.238 0.000 1.034 76 V CA 1.423 63.369 62.300 -0.590 0.000 1.027 76 V CB -0.470 30.755 31.823 -0.998 0.000 0.667 76 V HN 0.156 nan 8.190 nan 0.000 0.457 77 M N -0.097 119.391 119.600 -0.187 0.000 2.117 77 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 77 M C -0.212 176.047 176.300 -0.069 0.000 1.065 77 M CA 2.165 57.400 55.300 -0.109 0.000 1.114 77 M CB -1.548 31.005 32.600 -0.080 0.000 1.361 77 M HN 0.285 nan 8.290 nan 0.000 0.408 78 P HA -0.128 nan 4.420 nan 0.000 0.218 78 P C 1.203 178.500 177.300 -0.005 0.000 1.149 78 P CA 1.156 64.240 63.100 -0.027 0.000 0.817 78 P CB -0.109 31.578 31.700 -0.022 0.000 0.785 79 Q N -0.768 119.035 119.800 0.005 0.000 2.123 79 Q HA -0.052 4.288 4.340 -0.001 0.000 0.199 79 Q C 2.202 178.234 176.000 0.054 0.000 0.966 79 Q CA 1.401 57.230 55.803 0.045 0.000 0.845 79 Q CB -0.641 28.151 28.738 0.089 0.000 0.907 79 Q HN 0.171 nan 8.270 nan 0.000 0.439 80 A N 1.557 124.391 122.820 0.023 0.000 1.933 80 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 80 A C 1.788 179.442 177.584 0.117 0.000 1.175 80 A CA 1.315 53.390 52.037 0.065 0.000 0.628 80 A CB -0.352 18.576 19.000 -0.119 0.000 0.814 80 A HN 0.320 nan 8.150 nan 0.000 0.444 81 E N -0.099 120.123 120.200 0.037 0.000 2.204 81 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 81 E C 1.048 177.642 176.600 -0.010 0.000 0.990 81 E CA 1.262 57.662 56.400 0.001 0.000 0.821 81 E CB -0.287 29.402 29.700 -0.018 0.000 0.750 81 E HN 0.775 nan 8.360 nan 0.000 0.477 82 N N 0.221 118.935 118.700 0.022 0.000 2.383 82 N HA -0.035 4.705 4.740 -0.001 0.000 0.192 82 N C 1.304 176.851 175.510 0.060 0.000 1.141 82 N CA -0.165 52.902 53.050 0.028 0.000 0.851 82 N CB 0.354 38.863 38.487 0.036 0.000 0.976 82 N HN 0.029 nan 8.380 nan 0.000 0.465 83 Q N 0.315 120.167 119.800 0.086 0.000 2.245 83 Q HA 0.064 4.404 4.340 -0.001 0.000 0.201 83 Q C -0.071 176.021 176.000 0.153 0.000 0.955 83 Q CA 1.132 57.043 55.803 0.180 0.000 0.870 83 Q CB 0.304 29.210 28.738 0.279 0.000 0.945 83 Q HN 0.315 nan 8.270 nan 0.000 0.461 84 D N -2.073 118.313 120.400 -0.023 0.000 2.836 84 D HA 0.121 4.761 4.640 -0.001 0.000 0.215 84 D C -2.330 173.874 176.300 -0.161 0.000 1.255 84 D CA -1.498 52.456 54.000 -0.077 0.000 0.822 84 D CB 2.019 42.742 40.800 -0.127 0.000 1.656 84 D HN -0.296 nan 8.370 nan 0.000 0.511 85 P HA -0.063 nan 4.420 nan 0.000 0.216 85 P C 0.558 177.760 177.300 -0.164 0.000 1.150 85 P CA 0.946 63.981 63.100 -0.108 0.000 0.837 85 P CB 0.393 32.052 31.700 -0.068 0.000 0.786 86 D N -1.227 119.062 120.400 -0.185 0.000 2.219 86 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 86 D C 1.590 177.687 176.300 -0.339 0.000 0.970 86 D CA 0.838 54.705 54.000 -0.223 0.000 0.851 86 D CB -0.475 40.230 40.800 -0.159 0.000 0.943 86 D HN 0.159 nan 8.370 nan 0.000 0.488 87 I N 0.240 120.545 120.570 -0.443 0.000 3.783 87 I HA -0.008 4.161 4.170 -0.001 0.000 0.310 87 I C 1.900 177.846 176.117 -0.285 0.000 1.274 87 I CA 0.291 61.296 61.300 -0.491 0.000 1.294 87 I CB 0.031 37.391 38.000 -1.066 0.000 1.051 87 I HN -0.218 nan 8.210 nan 0.000 0.435 88 K N 0.867 121.124 120.400 -0.238 0.000 2.020 88 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 88 K C 2.102 178.631 176.600 -0.118 0.000 1.050 88 K CA 1.812 58.014 56.287 -0.142 0.000 0.929 88 K CB -0.183 32.245 32.500 -0.119 0.000 0.714 88 K HN 0.359 nan 8.250 nan 0.000 0.443 89 A N 0.531 123.247 122.820 -0.175 0.000 1.877 89 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 89 A C 1.792 179.353 177.584 -0.038 0.000 1.186 89 A CA 1.771 53.727 52.037 -0.134 0.000 0.620 89 A CB -0.973 17.908 19.000 -0.199 0.000 0.822 89 A HN 0.555 nan 8.150 nan 0.000 0.443 90 H N -1.337 117.691 119.070 -0.071 0.000 2.421 90 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 90 H C 2.055 177.350 175.328 -0.055 0.000 1.087 90 H CA 0.896 56.908 56.048 -0.061 0.000 1.330 90 H CB 0.089 29.809 29.762 -0.069 0.000 1.388 90 H HN 0.321 nan 8.280 nan 0.000 0.526 91 V N 0.991 120.945 119.914 0.067 0.000 2.323 91 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 91 V C 2.056 178.133 176.094 -0.028 0.000 1.041 91 V CA 1.895 64.203 62.300 0.013 0.000 1.025 91 V CB -0.459 31.376 31.823 0.020 0.000 0.656 91 V HN 0.450 nan 8.190 nan 0.000 0.451 92 N N -0.047 118.640 118.700 -0.021 0.000 2.223 92 N HA -0.178 4.562 4.740 -0.001 0.000 0.185 92 N C 2.019 177.519 175.510 -0.017 0.000 1.016 92 N CA 1.554 54.590 53.050 -0.025 0.000 0.863 92 N CB -0.187 38.286 38.487 -0.025 0.000 0.983 92 N HN 0.360 nan 8.380 nan 0.000 0.429 93 S N -0.447 115.253 115.700 0.001 0.000 2.343 93 S HA -0.095 4.374 4.470 -0.001 0.000 0.219 93 S C 1.820 176.409 174.600 -0.018 0.000 1.033 93 S CA 1.029 59.233 58.200 0.006 0.000 1.014 93 S CB -0.666 62.558 63.200 0.040 0.000 0.915 93 S HN 0.382 nan 8.310 nan 0.000 0.435 94 L N 1.874 123.071 121.223 -0.045 0.000 2.051 94 L HA -0.033 4.307 4.340 -0.001 0.000 0.214 94 L C 2.296 179.105 176.870 -0.101 0.000 1.076 94 L CA 2.412 57.189 54.840 -0.106 0.000 0.758 94 L CB -1.373 40.550 42.059 -0.225 0.000 0.890 94 L HN 0.415 nan 8.230 nan 0.000 0.433 95 G N -1.205 107.542 108.800 -0.088 0.000 2.514 95 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 95 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 95 G C 1.397 176.294 174.900 -0.006 0.000 1.198 95 G CA 0.767 45.841 45.100 -0.043 0.000 0.780 95 G HN 0.451 nan 8.290 nan 0.000 0.565 96 E N 1.092 121.288 120.200 -0.007 0.000 2.118 96 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 96 E C 2.422 179.027 176.600 0.008 0.000 0.992 96 E CA 0.739 57.140 56.400 0.002 0.000 0.804 96 E CB -0.366 29.334 29.700 -0.000 0.000 0.741 96 E HN 0.394 nan 8.360 nan 0.000 0.458 97 N N 0.725 119.429 118.700 0.008 0.000 2.166 97 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 97 N C 1.924 177.452 175.510 0.031 0.000 1.019 97 N CA 0.536 53.596 53.050 0.016 0.000 0.856 97 N CB -0.244 38.255 38.487 0.021 0.000 0.993 97 N HN 0.122 nan 8.380 nan 0.000 0.426 98 L N 2.090 123.345 121.223 0.055 0.000 2.056 98 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 98 L C 1.927 178.831 176.870 0.056 0.000 1.078 98 L CA 1.688 56.583 54.840 0.092 0.000 0.749 98 L CB -0.543 41.621 42.059 0.176 0.000 0.901 98 L HN -0.034 nan 8.230 nan 0.000 0.433 99 K N -1.169 119.256 120.400 0.043 0.000 2.032 99 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 99 K C 1.890 178.500 176.600 0.017 0.000 1.048 99 K CA 2.030 58.336 56.287 0.031 0.000 0.927 99 K CB -0.486 32.027 32.500 0.022 0.000 0.712 99 K HN 0.404 nan 8.250 nan 0.000 0.441 100 T N 2.100 116.660 114.554 0.010 0.000 2.643 100 T HA -0.156 4.194 4.350 -0.001 0.000 0.264 100 T C 1.764 176.458 174.700 -0.010 0.000 1.045 100 T CA 1.219 63.319 62.100 -0.000 0.000 1.155 100 T CB -0.351 68.516 68.868 -0.002 0.000 0.863 100 T HN 0.099 nan 8.240 nan 0.000 0.420 101 L N 2.224 123.439 121.223 -0.014 0.000 2.089 101 L HA -0.182 4.157 4.340 -0.001 0.000 0.213 101 L C 2.438 179.280 176.870 -0.045 0.000 1.079 101 L CA 1.907 56.723 54.840 -0.040 0.000 0.758 101 L CB -0.507 41.524 42.059 -0.048 0.000 0.891 101 L HN 0.320 nan 8.230 nan 0.000 0.433 102 R N -1.212 119.277 120.500 -0.020 0.000 2.236 102 R HA -0.036 4.304 4.340 -0.001 0.000 0.208 102 R C 1.959 178.258 176.300 -0.002 0.000 1.036 102 R CA 1.137 57.230 56.100 -0.012 0.000 1.001 102 R CB -0.607 29.700 30.300 0.011 0.000 0.896 102 R HN 0.434 nan 8.270 nan 0.000 0.464 103 L N 0.486 121.706 121.223 -0.004 0.000 2.131 103 L HA 0.018 4.357 4.340 -0.001 0.000 0.206 103 L C 2.344 179.208 176.870 -0.009 0.000 1.087 103 L CA 0.735 55.574 54.840 -0.001 0.000 0.767 103 L CB -0.315 41.742 42.059 -0.003 0.000 0.917 103 L HN 0.131 nan 8.230 nan 0.000 0.441 104 R N 0.356 120.841 120.500 -0.025 0.000 2.127 104 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 104 R C 2.016 178.295 176.300 -0.034 0.000 1.134 104 R CA 1.313 57.389 56.100 -0.040 0.000 0.975 104 R CB -0.727 29.530 30.300 -0.072 0.000 0.865 104 R HN 0.420 nan 8.270 nan 0.000 0.447 105 L N -0.627 120.582 121.223 -0.023 0.000 2.189 105 L HA 0.103 4.442 4.340 -0.001 0.000 0.199 105 L C 2.686 179.619 176.870 0.104 0.000 1.074 105 L CA 0.295 55.163 54.840 0.045 0.000 0.783 105 L CB -0.504 41.582 42.059 0.046 0.000 0.955 105 L HN 0.061 nan 8.230 nan 0.000 0.460 106 R N 1.283 121.819 120.500 0.060 0.000 2.325 106 R HA -0.187 4.153 4.340 -0.001 0.000 0.208 106 R C 1.557 177.885 176.300 0.047 0.000 1.043 106 R CA 1.350 57.483 56.100 0.056 0.000 0.829 106 R CB -0.293 30.027 30.300 0.034 0.000 0.763 106 R HN 0.062 nan 8.270 nan 0.000 0.446 107 R N 0.690 121.203 120.500 0.023 0.000 4.045 107 R HA 0.007 4.347 4.340 -0.001 0.000 0.174 107 R C -0.755 175.537 176.300 -0.012 0.000 1.805 107 R CA 0.155 56.258 56.100 0.006 0.000 1.368 107 R CB -0.862 29.437 30.300 -0.002 0.000 1.362 107 R HN 0.428 nan 8.270 nan 0.000 0.777 108 C N -0.679 118.619 119.300 -0.002 0.000 3.008 108 C HA 0.155 4.614 4.460 -0.001 0.000 0.336 108 C C 0.192 175.176 174.990 -0.010 0.000 3.964 108 C CA -0.817 58.161 59.018 -0.066 0.000 1.229 108 C CB 0.034 27.724 27.740 -0.083 0.000 4.350 108 C HN 0.738 nan 8.230 nan 0.000 0.390 109 H N 1.323 120.490 119.070 0.162 0.000 2.080 109 H HA 0.034 4.590 4.556 -0.000 0.000 0.378 109 H C 0.991 176.421 175.328 0.170 0.000 2.316 109 H CA 1.560 57.742 56.048 0.224 0.000 1.337 109 H CB -0.096 29.949 29.762 0.472 0.000 1.531 109 H HN 0.632 nan 8.280 nan 0.000 0.456 110 R N 0.352 120.958 120.500 0.177 0.000 2.547 110 R HA 0.067 4.406 4.340 -0.001 0.000 0.258 110 R C 0.404 176.548 176.300 -0.261 0.000 1.115 110 R CA 0.309 56.342 56.100 -0.112 0.000 1.152 110 R CB -0.311 29.830 30.300 -0.265 0.000 1.221 110 R HN 0.198 nan 8.270 nan 0.000 0.539 111 F N 0.190 120.189 119.950 0.083 0.000 2.619 111 F HA 0.267 4.794 4.527 -0.000 0.000 0.293 111 F C 0.940 176.878 175.800 0.230 0.000 1.119 111 F CA 0.121 58.206 58.000 0.142 0.000 1.445 111 F CB 0.516 39.604 39.000 0.146 0.000 1.119 111 F HN -0.033 nan 8.300 nan 0.000 0.573 112 L N 0.927 122.318 121.223 0.281 0.000 2.625 112 L HA 0.289 4.628 4.340 -0.001 0.000 0.255 112 L C -2.093 174.844 176.870 0.112 0.000 1.493 112 L CA -0.871 54.074 54.840 0.176 0.000 0.796 112 L CB 0.901 43.037 42.059 0.129 0.000 1.064 112 L HN -0.153 nan 8.230 nan 0.000 0.516 113 P HA 0.011 nan 4.420 nan 0.000 0.249 113 P C 0.471 177.803 177.300 0.053 0.000 1.241 113 P CA 0.173 63.308 63.100 0.057 0.000 0.781 113 P CB -0.081 31.638 31.700 0.031 0.000 1.088 114 c N -1.529 117.108 118.600 0.063 0.000 2.651 114 c HA 0.714 5.284 4.570 -0.001 0.000 0.416 114 c C 0.695 174.814 174.090 0.049 0.000 1.818 114 c CA -1.020 55.343 56.329 0.057 0.000 1.790 114 c CB 0.629 43.179 42.510 0.067 0.000 2.048 114 c HN 0.212 nan 8.230 nan 0.000 0.470 118 S N 1.649 117.357 115.700 0.012 0.000 2.565 118 S HA 0.146 4.616 4.470 -0.001 0.000 0.274 118 S C 1.057 175.648 174.600 -0.015 0.000 1.309 118 S CA -0.227 57.979 58.200 0.011 0.000 1.043 118 S CB 1.255 64.470 63.200 0.026 0.000 0.939 118 S HN 0.714 nan 8.310 nan 0.000 0.504 119 K N 3.292 123.683 120.400 -0.015 0.000 2.062 119 K HA 0.010 4.330 4.320 -0.001 0.000 0.205 119 K C 2.043 178.617 176.600 -0.043 0.000 1.051 119 K CA 1.196 57.467 56.287 -0.027 0.000 0.941 119 K CB -0.584 31.904 32.500 -0.020 0.000 0.719 119 K HN 0.743 nan 8.250 nan 0.000 0.440 120 A N 0.690 123.481 122.820 -0.047 0.000 1.933 120 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 120 A C 2.166 179.692 177.584 -0.097 0.000 1.175 120 A CA 1.470 53.464 52.037 -0.072 0.000 0.628 120 A CB -0.477 18.468 19.000 -0.092 0.000 0.814 120 A HN 0.171 nan 8.150 nan 0.000 0.444 121 V N 0.206 120.065 119.914 -0.092 0.000 2.379 121 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 121 V C 2.459 178.443 176.094 -0.184 0.000 1.044 121 V CA 1.867 64.085 62.300 -0.137 0.000 1.036 121 V CB -0.714 31.057 31.823 -0.088 0.000 0.664 121 V HN 0.492 nan 8.190 nan 0.000 0.453 122 E N 0.092 120.217 120.200 -0.125 0.000 2.160 122 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 122 E C 2.178 178.709 176.600 -0.114 0.000 0.991 122 E CA 1.486 57.815 56.400 -0.118 0.000 0.810 122 E CB -0.257 29.401 29.700 -0.069 0.000 0.742 122 E HN 0.605 nan 8.360 nan 0.000 0.466 123 Q N 0.670 120.413 119.800 -0.096 0.000 2.119 123 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 123 Q C 2.118 178.066 176.000 -0.087 0.000 0.972 123 Q CA 0.973 56.732 55.803 -0.073 0.000 0.847 123 Q CB -0.136 28.568 28.738 -0.056 0.000 0.903 123 Q HN 0.106 nan 8.270 nan 0.000 0.433 124 V N 0.424 120.254 119.914 -0.141 0.000 2.323 124 V HA -0.212 3.907 4.120 -0.001 0.000 0.244 124 V C 2.082 178.042 176.094 -0.223 0.000 1.041 124 V CA 1.979 64.180 62.300 -0.165 0.000 1.025 124 V CB -0.414 31.269 31.823 -0.232 0.000 0.656 124 V HN 0.336 nan 8.190 nan 0.000 0.451 125 K N 0.251 120.422 120.400 -0.381 0.000 2.057 125 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 125 K C 2.019 178.590 176.600 -0.049 0.000 1.049 125 K CA 1.615 57.669 56.287 -0.388 0.000 0.931 125 K CB -0.270 31.979 32.500 -0.419 0.000 0.714 125 K HN 0.406 nan 8.250 nan 0.000 0.440 126 N N 0.619 119.290 118.700 -0.049 0.000 2.270 126 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 126 N C 1.630 177.159 175.510 0.032 0.000 1.016 126 N CA 1.104 54.157 53.050 0.004 0.000 0.870 126 N CB -0.104 38.374 38.487 -0.015 0.000 0.979 126 N HN 0.179 nan 8.380 nan 0.000 0.431 127 A N 0.519 123.358 122.820 0.032 0.000 1.898 127 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 127 A C 2.068 179.716 177.584 0.107 0.000 1.181 127 A CA 0.715 52.783 52.037 0.051 0.000 0.620 127 A CB -0.857 18.168 19.000 0.042 0.000 0.819 127 A HN 0.305 nan 8.150 nan 0.000 0.442 128 F N 1.355 121.298 119.950 -0.012 0.000 2.134 128 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 128 F C 1.974 177.803 175.800 0.048 0.000 1.097 128 F CA 2.076 60.103 58.000 0.044 0.000 1.264 128 F CB -0.488 38.586 39.000 0.124 0.000 1.001 128 F HN 0.313 nan 8.300 nan 0.000 0.479 129 N N 0.223 118.988 118.700 0.108 0.000 2.069 129 N HA -0.277 4.463 4.740 -0.001 0.000 0.191 129 N C 1.761 177.213 175.510 -0.097 0.000 1.031 129 N CA 1.427 54.466 53.050 -0.019 0.000 0.852 129 N CB -0.282 38.248 38.487 0.073 0.000 1.018 129 N HN 0.105 nan 8.380 nan 0.000 0.423 130 K N 1.590 121.964 120.400 -0.043 0.000 2.209 130 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 130 K C 1.570 178.129 176.600 -0.068 0.000 1.048 130 K CA 0.966 57.228 56.287 -0.042 0.000 0.940 130 K CB -0.171 32.321 32.500 -0.014 0.000 0.729 130 K HN 0.185 nan 8.250 nan 0.000 0.451 131 L N -0.163 120.998 121.223 -0.104 0.000 2.395 131 L HA -0.032 4.308 4.340 -0.001 0.000 0.218 131 L C 1.300 178.078 176.870 -0.154 0.000 1.130 131 L CA 0.316 55.094 54.840 -0.104 0.000 0.826 131 L CB -0.242 41.772 42.059 -0.074 0.000 0.941 131 L HN 0.364 nan 8.230 nan 0.000 0.451 132 Q N 0.149 119.801 119.800 -0.247 0.000 1.802 132 Q HA -0.405 3.934 4.340 -0.001 0.000 0.387 132 Q C 1.274 177.147 176.000 -0.212 0.000 0.822 132 Q CA 2.488 58.154 55.803 -0.228 0.000 0.840 132 Q CB -0.795 27.880 28.738 -0.106 0.000 3.553 132 Q HN 0.373 nan 8.270 nan 0.000 0.735 133 E N -0.160 119.997 120.200 -0.070 0.000 2.204 133 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 133 E C 1.634 178.318 176.600 0.140 0.000 0.989 133 E CA 1.155 57.581 56.400 0.043 0.000 0.824 133 E CB -0.121 29.633 29.700 0.090 0.000 0.756 133 E HN 0.334 nan 8.360 nan 0.000 0.477 134 K N 0.357 120.788 120.400 0.052 0.000 2.148 134 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 134 K C 2.056 178.736 176.600 0.133 0.000 1.050 134 K CA 1.225 57.561 56.287 0.082 0.000 0.942 134 K CB -0.118 32.386 32.500 0.006 0.000 0.724 134 K HN 0.149 nan 8.250 nan 0.000 0.446 135 G N 1.207 110.006 108.800 -0.003 0.000 2.432 135 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 135 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 135 G C 1.420 176.422 174.900 0.169 0.000 1.135 135 G CA 0.716 45.798 45.100 -0.029 0.000 0.767 135 G HN 0.252 nan 8.290 nan 0.000 0.550 136 I N -0.852 119.806 120.570 0.146 0.000 2.202 136 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 136 I C 2.422 178.649 176.117 0.184 0.000 1.091 136 I CA 0.989 62.437 61.300 0.246 0.000 1.368 136 I CB -0.277 37.827 38.000 0.173 0.000 1.058 136 I HN 0.128 nan 8.210 nan 0.000 0.410 137 Y N 0.887 121.322 120.300 0.225 0.000 2.181 137 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 137 Y C 2.696 178.733 175.900 0.230 0.000 1.146 137 Y CA 1.658 59.950 58.100 0.320 0.000 1.164 137 Y CB -0.255 38.360 38.460 0.258 0.000 0.982 137 Y HN 0.044 nan 8.280 nan 0.000 0.515 138 K N 0.262 120.866 120.400 0.340 0.000 2.026 138 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 138 K C 2.262 179.004 176.600 0.237 0.000 1.048 138 K CA 1.197 57.639 56.287 0.258 0.000 0.929 138 K CB -0.320 32.303 32.500 0.204 0.000 0.713 138 K HN 0.239 nan 8.250 nan 0.000 0.439 139 A N 0.764 123.728 122.820 0.241 0.000 2.019 139 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 139 A C 2.044 179.794 177.584 0.276 0.000 1.164 139 A CA 1.254 53.415 52.037 0.207 0.000 0.644 139 A CB -0.326 18.701 19.000 0.045 0.000 0.805 139 A HN 0.289 nan 8.150 nan 0.000 0.449 140 M N 0.224 119.892 119.600 0.114 0.000 2.193 140 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 140 M C 2.568 179.049 176.300 0.302 0.000 1.071 140 M CA 1.876 57.171 55.300 -0.008 0.000 1.140 140 M CB -1.451 30.608 32.600 -0.901 0.000 1.369 140 M HN 0.652 nan 8.290 nan 0.000 0.423 141 S N 0.420 116.317 115.700 0.328 0.000 2.368 141 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 141 S C 1.472 176.326 174.600 0.425 0.000 1.030 141 S CA 1.250 59.722 58.200 0.454 0.000 0.999 141 S CB -0.658 62.755 63.200 0.354 0.000 0.844 141 S HN 0.579 nan 8.310 nan 0.000 0.459 142 E N 0.040 120.399 120.200 0.264 0.000 2.512 142 E HA 0.132 4.481 4.350 -0.001 0.000 0.195 142 E C 0.983 177.573 176.600 -0.017 0.000 1.083 142 E CA -0.125 56.351 56.400 0.128 0.000 0.873 142 E CB -0.321 29.444 29.700 0.109 0.000 0.897 142 E HN 0.676 nan 8.360 nan 0.000 0.514 143 F N 2.839 122.634 119.950 -0.258 0.000 2.202 143 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 143 F C 1.796 177.137 175.800 -0.765 0.000 1.082 143 F CA 1.753 59.414 58.000 -0.566 0.000 1.313 143 F CB 0.183 38.790 39.000 -0.655 0.000 1.024 143 F HN 0.086 nan 8.300 nan 0.000 0.495 144 D N 0.176 120.016 120.400 -0.934 0.000 2.178 144 D HA -0.221 4.418 4.640 -0.001 0.000 0.202 144 D C 2.160 178.246 176.300 -0.358 0.000 0.974 144 D CA 1.525 55.175 54.000 -0.583 0.000 0.841 144 D CB -1.120 39.528 40.800 -0.253 0.000 0.953 144 D HN 0.404 nan 8.370 nan 0.000 0.478 145 I N -0.364 120.023 120.570 -0.304 0.000 2.315 145 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 145 I C 2.198 178.006 176.117 -0.515 0.000 1.117 145 I CA 0.651 61.757 61.300 -0.324 0.000 1.404 145 I CB -0.299 37.528 38.000 -0.287 0.000 1.071 145 I HN -0.125 nan 8.210 nan 0.000 0.419 146 F N 2.006 121.551 119.950 -0.676 0.000 2.134 146 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 146 F C 2.246 177.736 175.800 -0.517 0.000 1.097 146 F CA 1.403 59.003 58.000 -0.666 0.000 1.264 146 F CB -0.479 37.966 39.000 -0.924 0.000 1.001 146 F HN -0.083 nan 8.300 nan 0.000 0.479 147 I N 0.407 120.525 120.570 -0.753 0.000 2.163 147 I HA -0.408 3.762 4.170 -0.001 0.000 0.243 147 I C 2.131 178.053 176.117 -0.325 0.000 1.085 147 I CA 1.553 62.484 61.300 -0.615 0.000 1.347 147 I CB -0.719 37.039 38.000 -0.404 0.000 1.044 147 I HN 0.157 nan 8.210 nan 0.000 0.408 148 N N 0.438 119.028 118.700 -0.184 0.000 2.061 148 N HA -0.242 4.498 4.740 -0.001 0.000 0.193 148 N C 1.777 177.398 175.510 0.185 0.000 1.030 148 N CA 1.597 54.655 53.050 0.013 0.000 0.856 148 N CB -0.683 37.851 38.487 0.078 0.000 1.023 148 N HN 0.321 nan 8.380 nan 0.000 0.424 149 Y N 0.674 120.960 120.300 -0.023 0.000 2.207 149 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 149 Y C 2.185 178.082 175.900 -0.005 0.000 1.156 149 Y CA 0.033 58.221 58.100 0.147 0.000 1.182 149 Y CB -0.750 37.988 38.460 0.463 0.000 0.979 149 Y HN -0.015 nan 8.280 nan 0.000 0.521 150 I N 0.051 120.557 120.570 -0.107 0.000 2.179 150 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 150 I C 2.460 178.558 176.117 -0.031 0.000 1.088 150 I CA 1.323 62.479 61.300 -0.241 0.000 1.357 150 I CB -0.819 36.922 38.000 -0.432 0.000 1.051 150 I HN 0.164 nan 8.210 nan 0.000 0.409 151 E N 0.647 120.824 120.200 -0.040 0.000 2.026 151 E HA -0.331 4.019 4.350 -0.001 0.000 0.206 151 E C 2.301 178.936 176.600 0.058 0.000 1.028 151 E CA 1.910 58.310 56.400 0.000 0.000 0.845 151 E CB -0.294 29.402 29.700 -0.006 0.000 0.772 151 E HN 0.456 nan 8.360 nan 0.000 0.462 152 A N -0.150 122.722 122.820 0.086 0.000 1.986 152 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 152 A C 2.079 179.720 177.584 0.096 0.000 1.171 152 A CA 1.828 53.913 52.037 0.081 0.000 0.640 152 A CB -0.990 18.061 19.000 0.084 0.000 0.811 152 A HN 0.646 nan 8.150 nan 0.000 0.451 153 Y N 0.180 120.483 120.300 0.004 0.000 2.200 153 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 153 Y C 2.260 178.190 175.900 0.050 0.000 1.137 153 Y CA 2.193 60.285 58.100 -0.013 0.000 1.163 153 Y CB -0.326 38.054 38.460 -0.132 0.000 0.988 153 Y HN 0.322 nan 8.280 nan 0.000 0.518 154 M N -1.065 118.623 119.600 0.147 0.000 2.175 154 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 154 M C 1.538 177.902 176.300 0.107 0.000 1.063 154 M CA 1.826 57.306 55.300 0.300 0.000 1.119 154 M CB -0.524 32.225 32.600 0.248 0.000 1.377 154 M HN 0.001 nan 8.290 nan 0.000 0.415 155 T N 0.731 115.306 114.554 0.034 0.000 3.320 155 T HA -0.030 4.320 4.350 -0.001 0.000 0.262 155 T C 1.281 175.938 174.700 -0.070 0.000 1.187 155 T CA 0.755 62.850 62.100 -0.008 0.000 1.038 155 T CB -0.329 68.540 68.868 0.002 0.000 0.939 155 T HN 0.429 nan 8.240 nan 0.000 0.550 156 M N -0.740 118.769 119.600 -0.153 0.000 2.338 156 M HA 0.240 4.719 4.480 -0.001 0.000 0.276 156 M C -0.069 176.053 176.300 -0.296 0.000 1.057 156 M CA 0.068 55.238 55.300 -0.217 0.000 1.079 156 M CB 0.597 33.032 32.600 -0.274 0.000 1.547 156 M HN -0.160 nan 8.290 nan 0.000 0.549 157 K N 0.000 120.174 120.400 -0.376 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 157 K CA 0.000 55.983 56.287 -0.508 0.000 0.838 157 K CB 0.000 31.845 32.500 -1.092 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543