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 1jts_1_B DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.013 0.000 1.280 13 N CA 0.000 53.057 53.050 0.011 0.000 0.885 13 N CB 0.000 38.492 38.487 0.008 0.000 1.341 14 L N -0.618 120.615 121.223 0.017 0.000 2.335 14 L HA 0.800 5.140 4.340 -0.000 0.000 0.268 14 L C -0.085 176.803 176.870 0.030 0.000 1.016 14 L CA -1.109 53.741 54.840 0.016 0.000 0.805 14 L CB -0.015 42.050 42.059 0.010 0.000 1.311 14 L HN -0.236 nan 8.230 nan 0.000 0.456 15 L N 0.079 121.318 121.223 0.026 0.000 2.375 15 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 15 L C -0.328 176.581 176.870 0.065 0.000 1.058 15 L CA -0.255 54.613 54.840 0.047 0.000 0.803 15 L CB 0.631 42.706 42.059 0.027 0.000 1.212 15 L HN 0.590 nan 8.230 nan 0.000 0.451 16 Y N 0.410 120.708 120.300 -0.004 0.000 2.425 16 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 16 Y C 0.194 176.091 175.900 -0.005 0.000 1.157 16 Y CA 0.610 58.707 58.100 -0.004 0.000 1.372 16 Y CB 0.816 39.274 38.460 -0.003 0.000 1.253 16 Y HN 0.640 nan 8.280 nan 0.000 0.536 17 T N 5.878 119.775 114.554 -1.094 0.000 3.047 17 T HA 0.267 4.617 4.350 -0.000 0.000 0.340 17 T C 0.065 174.275 174.700 -0.815 0.000 1.421 17 T CA -0.833 60.764 62.100 -0.839 0.000 1.090 17 T CB 1.050 69.713 68.868 -0.342 0.000 1.292 17 T HN 0.833 nan 8.240 nan 0.000 0.480 18 R N 2.003 122.178 120.500 -0.543 0.000 2.357 18 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 18 R C 0.895 177.109 176.300 -0.143 0.000 1.047 18 R CA -0.029 55.929 56.100 -0.237 0.000 1.034 18 R CB -0.104 30.138 30.300 -0.096 0.000 0.875 18 R HN 0.404 nan 8.270 nan 0.000 0.473 19 N N 2.949 121.549 118.700 -0.167 0.000 2.423 19 N HA -0.094 4.646 4.740 -0.000 0.000 0.275 19 N C -0.180 175.287 175.510 -0.071 0.000 1.283 19 N CA 0.310 53.301 53.050 -0.099 0.000 0.932 19 N CB 0.599 39.026 38.487 -0.099 0.000 1.185 19 N HN 0.183 nan 8.380 nan 0.000 0.483 20 D N 3.198 123.573 120.400 -0.041 0.000 2.652 20 D HA -0.027 4.613 4.640 -0.000 0.000 0.247 20 D C -0.148 176.143 176.300 -0.016 0.000 1.232 20 D CA -0.167 53.821 54.000 -0.019 0.000 0.863 20 D CB -0.301 40.494 40.800 -0.008 0.000 1.023 20 D HN 0.017 nan 8.370 nan 0.000 0.474 21 V N 1.458 121.358 119.914 -0.024 0.000 2.546 21 V HA 0.127 4.247 4.120 -0.000 0.000 0.284 21 V C 0.917 177.004 176.094 -0.011 0.000 1.050 21 V CA -0.867 61.422 62.300 -0.018 0.000 0.981 21 V CB 1.294 33.102 31.823 -0.024 0.000 0.990 21 V HN 0.451 nan 8.190 nan 0.000 0.474 22 S N 2.264 117.960 115.700 -0.006 0.000 2.558 22 S HA -0.036 4.434 4.470 -0.000 0.000 0.293 22 S C 0.680 175.279 174.600 -0.001 0.000 1.292 22 S CA -0.118 58.081 58.200 -0.001 0.000 1.063 22 S CB 0.220 63.419 63.200 -0.001 0.000 0.831 22 S HN 0.765 nan 8.310 nan 0.000 0.499 23 D N 2.251 122.654 120.400 0.005 0.000 2.182 23 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 23 D C 1.985 178.286 176.300 0.001 0.000 0.986 23 D CA 1.573 55.577 54.000 0.006 0.000 0.847 23 D CB -0.246 40.562 40.800 0.014 0.000 0.942 23 D HN 0.593 nan 8.370 nan 0.000 0.467 24 S N 0.185 115.886 115.700 0.001 0.000 2.349 24 S HA -0.249 4.221 4.470 -0.000 0.000 0.216 24 S C 1.972 176.569 174.600 -0.005 0.000 1.033 24 S CA 1.414 59.613 58.200 -0.001 0.000 1.021 24 S CB -0.266 62.933 63.200 -0.001 0.000 0.968 24 S HN 0.076 nan 8.310 nan 0.000 0.426 25 E N 1.025 121.221 120.200 -0.007 0.000 2.085 25 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 25 E C 2.103 178.695 176.600 -0.013 0.000 0.994 25 E CA 1.479 57.873 56.400 -0.010 0.000 0.801 25 E CB -0.184 29.509 29.700 -0.012 0.000 0.743 25 E HN 0.551 nan 8.360 nan 0.000 0.453 26 K N 0.150 120.543 120.400 -0.013 0.000 1.978 26 K HA -0.178 4.141 4.320 -0.000 0.000 0.214 26 K C 2.240 178.831 176.600 -0.014 0.000 1.049 26 K CA 1.796 58.073 56.287 -0.016 0.000 0.939 26 K CB -0.209 32.282 32.500 -0.015 0.000 0.721 26 K HN 0.031 nan 8.250 nan 0.000 0.441 27 K N 0.445 120.840 120.400 -0.009 0.000 2.074 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 27 K C 2.275 178.869 176.600 -0.009 0.000 1.048 27 K CA 1.354 57.637 56.287 -0.007 0.000 0.926 27 K CB -0.251 32.247 32.500 -0.003 0.000 0.713 27 K HN 0.185 nan 8.250 nan 0.000 0.444 28 A N 1.131 123.946 122.820 -0.009 0.000 1.859 28 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 28 A C 2.326 179.901 177.584 -0.015 0.000 1.198 28 A CA 2.403 54.434 52.037 -0.010 0.000 0.629 28 A CB -1.217 17.777 19.000 -0.010 0.000 0.830 28 A HN 0.299 nan 8.150 nan 0.000 0.446 29 T N -0.155 114.389 114.554 -0.018 0.000 2.652 29 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 29 T C 1.876 176.561 174.700 -0.026 0.000 1.039 29 T CA 1.740 63.826 62.100 -0.024 0.000 1.153 29 T CB -0.674 68.178 68.868 -0.027 0.000 0.863 29 T HN 0.156 nan 8.240 nan 0.000 0.428 30 V N 2.025 121.925 119.914 -0.023 0.000 2.439 30 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 30 V C 2.617 178.698 176.094 -0.020 0.000 1.074 30 V CA 1.730 64.016 62.300 -0.023 0.000 1.076 30 V CB -0.632 31.181 31.823 -0.018 0.000 0.664 30 V HN 0.470 nan 8.190 nan 0.000 0.461 31 E N -0.353 119.837 120.200 -0.016 0.000 2.072 31 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 31 E C 2.092 178.683 176.600 -0.014 0.000 0.982 31 E CA 0.766 57.159 56.400 -0.012 0.000 0.803 31 E CB -0.613 29.082 29.700 -0.008 0.000 0.755 31 E HN 0.487 nan 8.360 nan 0.000 0.453 32 L N 1.074 122.286 121.223 -0.019 0.000 2.012 32 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 32 L C 2.168 179.019 176.870 -0.032 0.000 1.073 32 L CA 1.516 56.343 54.840 -0.022 0.000 0.748 32 L CB -0.739 41.306 42.059 -0.025 0.000 0.891 32 L HN 0.054 nan 8.230 nan 0.000 0.431 33 L N -0.629 120.568 121.223 -0.043 0.000 2.005 33 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 33 L C 2.369 179.205 176.870 -0.057 0.000 1.072 33 L CA 1.346 56.147 54.840 -0.066 0.000 0.744 33 L CB -0.885 41.134 42.059 -0.068 0.000 0.895 33 L HN 0.342 nan 8.230 nan 0.000 0.433 34 N N 0.053 118.732 118.700 -0.035 0.000 2.258 34 N HA -0.194 4.546 4.740 -0.000 0.000 0.187 34 N C 1.918 177.423 175.510 -0.007 0.000 1.012 34 N CA 1.081 54.118 53.050 -0.021 0.000 0.870 34 N CB -0.108 38.371 38.487 -0.012 0.000 0.977 34 N HN 0.314 nan 8.380 nan 0.000 0.434 35 R N 0.710 121.206 120.500 -0.006 0.000 2.075 35 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 35 R C 2.099 178.419 176.300 0.034 0.000 1.140 35 R CA 1.172 57.279 56.100 0.013 0.000 0.928 35 R CB -0.017 30.289 30.300 0.010 0.000 0.834 35 R HN 0.213 nan 8.270 nan 0.000 0.429 36 Q N 0.142 119.953 119.800 0.018 0.000 2.077 36 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 36 Q C 2.279 178.320 176.000 0.067 0.000 0.989 36 Q CA 1.500 57.336 55.803 0.056 0.000 0.853 36 Q CB -0.675 27.994 28.738 -0.115 0.000 0.907 36 Q HN 0.219 nan 8.270 nan 0.000 0.418 37 V N 1.579 121.465 119.914 -0.048 0.000 2.250 37 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 37 V C 2.422 178.560 176.094 0.074 0.000 1.060 37 V CA 1.888 64.174 62.300 -0.022 0.000 1.030 37 V CB -0.679 31.122 31.823 -0.037 0.000 0.643 37 V HN 0.286 nan 8.190 nan 0.000 0.445 38 I N -0.609 119.997 120.570 0.059 0.000 2.163 38 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 38 I C 2.668 178.837 176.117 0.086 0.000 1.085 38 I CA 2.143 63.480 61.300 0.061 0.000 1.347 38 I CB -0.465 37.560 38.000 0.042 0.000 1.044 38 I HN 0.401 nan 8.210 nan 0.000 0.408 39 Q N 0.546 120.416 119.800 0.117 0.000 2.061 39 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 39 Q C 2.273 178.329 176.000 0.094 0.000 0.984 39 Q CA 2.000 57.864 55.803 0.101 0.000 0.846 39 Q CB -0.069 28.745 28.738 0.128 0.000 0.902 39 Q HN 0.331 nan 8.270 nan 0.000 0.421 40 F N 0.525 120.441 119.950 -0.057 0.000 2.113 40 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 40 F C 2.133 177.905 175.800 -0.047 0.000 1.103 40 F CA 0.993 58.956 58.000 -0.063 0.000 1.248 40 F CB -0.403 38.576 39.000 -0.035 0.000 0.999 40 F HN 0.099 nan 8.300 nan 0.000 0.475 41 I N -0.120 120.554 120.570 0.174 0.000 2.248 41 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 41 I C 2.161 178.301 176.117 0.038 0.000 1.107 41 I CA 1.916 63.269 61.300 0.088 0.000 1.373 41 I CB -0.466 37.575 38.000 0.068 0.000 1.055 41 I HN 0.136 nan 8.210 nan 0.000 0.418 42 D N 0.776 121.192 120.400 0.026 0.000 2.103 42 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 42 D C 2.013 178.284 176.300 -0.048 0.000 0.978 42 D CA 0.827 54.828 54.000 0.001 0.000 0.829 42 D CB 0.002 40.809 40.800 0.012 0.000 0.981 42 D HN 0.096 nan 8.370 nan 0.000 0.464 43 L N 0.628 121.783 121.223 -0.113 0.000 2.042 43 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 43 L C 2.360 179.128 176.870 -0.169 0.000 1.076 43 L CA 2.382 57.086 54.840 -0.228 0.000 0.749 43 L CB -1.155 40.617 42.059 -0.478 0.000 0.893 43 L HN 0.204 nan 8.230 nan 0.000 0.432 44 S N -1.056 114.581 115.700 -0.105 0.000 2.356 44 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 44 S C 2.123 176.664 174.600 -0.098 0.000 1.032 44 S CA 1.549 59.711 58.200 -0.064 0.000 1.005 44 S CB -1.129 62.066 63.200 -0.009 0.000 0.867 44 S HN 0.479 nan 8.310 nan 0.000 0.449 45 L N 0.755 121.937 121.223 -0.069 0.000 2.079 45 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 45 L C 2.644 179.444 176.870 -0.117 0.000 1.081 45 L CA 1.435 56.235 54.840 -0.067 0.000 0.752 45 L CB -0.563 41.495 42.059 -0.001 0.000 0.896 45 L HN 0.361 nan 8.230 nan 0.000 0.433 46 I N -0.879 119.617 120.570 -0.123 0.000 2.202 46 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 46 I C 2.465 178.394 176.117 -0.314 0.000 1.091 46 I CA 1.524 62.690 61.300 -0.224 0.000 1.368 46 I CB -0.507 37.399 38.000 -0.157 0.000 1.058 46 I HN 0.248 nan 8.210 nan 0.000 0.410 47 T N 0.603 115.051 114.554 -0.178 0.000 2.699 47 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 47 T C 2.000 176.517 174.700 -0.305 0.000 1.036 47 T CA 1.206 63.223 62.100 -0.138 0.000 1.147 47 T CB -0.153 68.709 68.868 -0.011 0.000 0.862 47 T HN 0.135 nan 8.240 nan 0.000 0.446 48 K N 0.747 120.881 120.400 -0.444 0.000 2.097 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 48 K C 2.482 178.627 176.600 -0.759 0.000 1.050 48 K CA 1.161 56.947 56.287 -0.837 0.000 0.938 48 K CB -0.397 31.455 32.500 -1.080 0.000 0.718 48 K HN 0.315 nan 8.250 nan 0.000 0.442 49 Q N 0.667 120.253 119.800 -0.357 0.000 2.030 49 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 49 Q C 1.812 177.801 176.000 -0.018 0.000 0.986 49 Q CA 2.243 58.047 55.803 0.002 0.000 0.843 49 Q CB -0.399 28.327 28.738 -0.020 0.000 0.904 49 Q HN 0.243 nan 8.270 nan 0.000 0.420 50 A N -0.341 122.330 122.820 -0.249 0.000 1.845 50 A HA -0.252 4.067 4.320 -0.000 0.000 0.215 50 A C 2.039 179.447 177.584 -0.294 0.000 1.195 50 A CA 1.986 53.854 52.037 -0.281 0.000 0.616 50 A CB -1.416 17.476 19.000 -0.180 0.000 0.832 50 A HN 0.766 nan 8.150 nan 0.000 0.443 51 H N -1.701 117.186 119.070 -0.305 0.000 2.292 51 H HA -0.256 4.300 4.556 -0.000 0.000 0.292 51 H C 1.846 177.212 175.328 0.064 0.000 1.100 51 H CA 2.682 58.583 56.048 -0.244 0.000 1.238 51 H CB -0.320 29.143 29.762 -0.498 0.000 1.355 51 H HN 0.617 nan 8.280 nan 0.000 0.484 52 W N 0.697 121.956 121.300 -0.069 0.000 2.381 52 W HA -0.019 4.640 4.660 -0.000 0.000 0.301 52 W C 1.235 177.706 176.519 -0.079 0.000 1.205 52 W CA 0.960 58.264 57.345 -0.067 0.000 1.285 52 W CB -0.565 28.917 29.460 0.037 0.000 1.133 52 W HN 0.394 nan 8.180 nan 0.000 0.521 53 N N 0.292 119.075 118.700 0.138 0.000 2.251 53 N HA 0.061 4.801 4.740 -0.000 0.000 0.217 53 N C 0.452 175.854 175.510 -0.180 0.000 1.124 53 N CA 0.177 53.208 53.050 -0.032 0.000 0.843 53 N CB -0.003 38.558 38.487 0.123 0.000 1.024 53 N HN 0.208 nan 8.380 nan 0.000 0.501 54 M N -0.327 119.187 119.600 -0.144 0.000 2.291 54 M HA 0.509 4.989 4.480 -0.000 0.000 0.324 54 M C -0.292 175.999 176.300 -0.015 0.000 1.148 54 M CA -0.224 55.064 55.300 -0.020 0.000 1.104 54 M CB 1.381 33.991 32.600 0.016 0.000 1.483 54 M HN -0.230 nan 8.290 nan 0.000 0.467 55 R N -0.081 120.432 120.500 0.021 0.000 2.692 55 R HA 0.788 5.128 4.340 -0.000 0.000 0.269 55 R C -0.734 175.574 176.300 0.014 0.000 1.030 55 R CA -0.185 55.833 56.100 -0.137 0.000 0.882 55 R CB 2.312 32.514 30.300 -0.162 0.000 1.250 55 R HN 1.182 nan 8.270 nan 0.000 0.465 56 G N 0.404 109.192 108.800 -0.020 0.000 2.409 56 G HA2 0.213 4.173 3.960 -0.000 0.000 0.421 56 G HA3 0.213 4.173 3.960 -0.000 0.000 0.421 56 G C -1.107 173.840 174.900 0.078 0.000 1.259 56 G CA -0.560 44.562 45.100 0.038 0.000 1.011 56 G HN 0.777 nan 8.290 nan 0.000 0.497 57 A N -0.245 122.612 122.820 0.062 0.000 2.531 57 A HA 0.498 4.818 4.320 -0.000 0.000 0.236 57 A C 1.304 178.930 177.584 0.070 0.000 1.062 57 A CA 1.724 53.794 52.037 0.055 0.000 0.760 57 A CB -0.229 18.791 19.000 0.034 0.000 0.995 57 A HN 2.602 nan 8.150 nan 0.000 0.501 58 N N -0.086 118.646 118.700 0.053 0.000 2.708 58 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 58 N C 0.026 175.555 175.510 0.032 0.000 1.097 58 N CA 1.467 54.529 53.050 0.020 0.000 0.710 58 N CB -1.783 36.694 38.487 -0.016 0.000 1.032 58 N HN 0.798 nan 8.380 nan 0.000 0.551 59 F N 0.403 120.327 119.950 -0.043 0.000 2.031 59 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 59 F C 2.104 177.877 175.800 -0.044 0.000 1.133 59 F CA 1.770 59.738 58.000 -0.053 0.000 1.188 59 F CB -0.626 38.324 39.000 -0.083 0.000 0.974 59 F HN 0.185 nan 8.300 nan 0.000 0.473 60 I N 1.403 121.670 120.570 -0.505 0.000 2.113 60 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 60 I C 2.481 178.381 176.117 -0.361 0.000 1.064 60 I CA 1.854 62.812 61.300 -0.571 0.000 1.320 60 I CB -1.261 36.658 38.000 -0.135 0.000 1.028 60 I HN 0.335 nan 8.210 nan 0.000 0.406 61 A N -0.638 122.044 122.820 -0.230 0.000 1.883 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 61 A C 2.384 179.820 177.584 -0.248 0.000 1.186 61 A CA 2.349 54.263 52.037 -0.205 0.000 0.624 61 A CB -1.277 17.623 19.000 -0.166 0.000 0.822 61 A HN 0.346 nan 8.150 nan 0.000 0.444 62 V N -0.261 119.508 119.914 -0.242 0.000 2.358 62 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 62 V C 2.469 178.410 176.094 -0.255 0.000 1.047 62 V CA 2.018 64.179 62.300 -0.231 0.000 1.035 62 V CB -1.053 30.684 31.823 -0.143 0.000 0.658 62 V HN 0.804 nan 8.190 nan 0.000 0.452 63 H N 0.781 119.575 119.070 -0.460 0.000 2.319 63 H HA -0.218 4.337 4.556 -0.000 0.000 0.297 63 H C 2.310 177.529 175.328 -0.183 0.000 1.097 63 H CA 2.411 58.199 56.048 -0.434 0.000 1.285 63 H CB 0.202 29.371 29.762 -0.989 0.000 1.368 63 H HN 0.565 nan 8.280 nan 0.000 0.495 64 E N 0.151 120.200 120.200 -0.252 0.000 2.107 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 64 E C 2.536 178.904 176.600 -0.386 0.000 0.982 64 E CA 0.641 56.875 56.400 -0.275 0.000 0.809 64 E CB -0.058 29.535 29.700 -0.178 0.000 0.756 64 E HN 0.465 nan 8.360 nan 0.000 0.459 65 M N 0.792 120.138 119.600 -0.423 0.000 2.082 65 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 65 M C 1.919 177.617 176.300 -1.005 0.000 1.069 65 M CA 1.407 56.329 55.300 -0.629 0.000 1.102 65 M CB -0.008 32.259 32.600 -0.556 0.000 1.336 65 M HN 0.115 nan 8.290 nan 0.000 0.404 66 L N 0.944 121.710 121.223 -0.763 0.000 2.013 66 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 66 L C 2.224 178.719 176.870 -0.626 0.000 1.073 66 L CA 1.989 56.425 54.840 -0.672 0.000 0.753 66 L CB -1.477 40.377 42.059 -0.342 0.000 0.890 66 L HN 0.389 nan 8.230 nan 0.000 0.432 67 D N -0.803 119.206 120.400 -0.650 0.000 2.149 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 67 D C 2.090 178.147 176.300 -0.405 0.000 0.990 67 D CA 1.310 54.950 54.000 -0.601 0.000 0.839 67 D CB -0.054 40.394 40.800 -0.587 0.000 0.948 67 D HN 0.398 nan 8.370 nan 0.000 0.460 68 G N -0.111 108.421 108.800 -0.447 0.000 2.421 68 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 68 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 68 G C 1.440 176.216 174.900 -0.208 0.000 1.171 68 G CA 0.403 45.315 45.100 -0.312 0.000 0.775 68 G HN 0.182 nan 8.290 nan 0.000 0.543 69 F N 0.904 120.591 119.950 -0.438 0.000 2.095 69 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 69 F C 2.644 178.358 175.800 -0.144 0.000 1.104 69 F CA 0.896 58.560 58.000 -0.559 0.000 1.232 69 F CB -1.064 37.588 39.000 -0.580 0.000 0.987 69 F HN 0.059 nan 8.300 nan 0.000 0.475 70 R N 0.065 120.578 120.500 0.022 0.000 2.112 70 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 70 R C 2.151 178.468 176.300 0.029 0.000 1.137 70 R CA 2.354 58.446 56.100 -0.012 0.000 0.944 70 R CB -0.694 29.503 30.300 -0.172 0.000 0.857 70 R HN 0.238 nan 8.270 nan 0.000 0.435 71 T N 0.411 114.959 114.554 -0.010 0.000 2.684 71 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 71 T C 1.747 176.496 174.700 0.083 0.000 1.036 71 T CA 1.534 63.642 62.100 0.013 0.000 1.148 71 T CB -0.282 68.573 68.868 -0.022 0.000 0.863 71 T HN 0.484 nan 8.240 nan 0.000 0.436 72 A N 0.952 123.877 122.820 0.176 0.000 1.930 72 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 72 A C 2.175 179.974 177.584 0.359 0.000 1.175 72 A CA 1.038 53.237 52.037 0.270 0.000 0.627 72 A CB -0.702 18.642 19.000 0.573 0.000 0.815 72 A HN 0.323 nan 8.150 nan 0.000 0.443 73 L N 0.079 121.547 121.223 0.408 0.000 1.970 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 73 L C 2.458 179.528 176.870 0.333 0.000 1.071 73 L CA 1.714 56.812 54.840 0.429 0.000 0.751 73 L CB -0.867 41.346 42.059 0.256 0.000 0.889 73 L HN 0.419 nan 8.230 nan 0.000 0.432 74 I N -1.456 119.224 120.570 0.182 0.000 2.194 74 I HA -0.444 3.726 4.170 -0.000 0.000 0.246 74 I C 2.834 178.993 176.117 0.071 0.000 1.093 74 I CA 1.498 62.862 61.300 0.107 0.000 1.355 74 I CB -0.528 37.504 38.000 0.053 0.000 1.046 74 I HN 0.499 nan 8.210 nan 0.000 0.413 75 C N 1.017 120.340 119.300 0.038 0.000 2.413 75 C HA -0.228 4.231 4.460 -0.000 0.000 0.278 75 C C 2.946 177.903 174.990 -0.054 0.000 1.224 75 C CA 1.280 60.269 59.018 -0.050 0.000 1.732 75 C CB -1.235 26.421 27.740 -0.139 0.000 2.050 75 C HN 0.474 nan 8.230 nan 0.000 0.463 76 H N 0.479 119.569 119.070 0.033 0.000 2.319 76 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 76 H C 2.345 177.561 175.328 -0.187 0.000 1.092 76 H CA 2.029 58.041 56.048 -0.059 0.000 1.302 76 H CB -1.042 28.718 29.762 -0.004 0.000 1.373 76 H HN 0.625 nan 8.280 nan 0.000 0.497 77 L N 0.650 121.871 121.223 -0.004 0.000 1.978 77 L HA -0.251 4.089 4.340 -0.000 0.000 0.218 77 L C 2.644 179.466 176.870 -0.080 0.000 1.075 77 L CA 1.976 56.751 54.840 -0.109 0.000 0.767 77 L CB -0.576 41.528 42.059 0.075 0.000 0.890 77 L HN 0.229 nan 8.230 nan 0.000 0.434 78 A N -0.800 122.003 122.820 -0.028 0.000 1.940 78 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 78 A C 2.181 179.737 177.584 -0.046 0.000 1.176 78 A CA 2.311 54.330 52.037 -0.030 0.000 0.631 78 A CB -1.114 17.875 19.000 -0.018 0.000 0.814 78 A HN 0.619 nan 8.150 nan 0.000 0.446 79 T N 0.111 114.634 114.554 -0.052 0.000 2.746 79 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 79 T C 1.937 176.596 174.700 -0.069 0.000 1.039 79 T CA 1.746 63.815 62.100 -0.052 0.000 1.142 79 T CB -0.303 68.543 68.868 -0.037 0.000 0.866 79 T HN 0.489 nan 8.240 nan 0.000 0.444 80 M N 1.045 120.580 119.600 -0.107 0.000 2.077 80 M HA 0.021 4.500 4.480 -0.000 0.000 0.261 80 M C 2.953 179.199 176.300 -0.089 0.000 1.070 80 M CA 1.510 56.735 55.300 -0.125 0.000 1.125 80 M CB -0.606 31.865 32.600 -0.214 0.000 1.339 80 M HN 0.290 nan 8.290 nan 0.000 0.409 81 A N 0.587 123.360 122.820 -0.079 0.000 1.927 81 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 81 A C 1.941 179.499 177.584 -0.043 0.000 1.185 81 A CA 2.139 54.145 52.037 -0.052 0.000 0.639 81 A CB -0.850 18.127 19.000 -0.038 0.000 0.820 81 A HN 0.570 nan 8.150 nan 0.000 0.451 82 E N -1.377 118.798 120.200 -0.043 0.000 2.106 82 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 82 E C 2.300 178.876 176.600 -0.040 0.000 0.984 82 E CA 1.036 57.413 56.400 -0.037 0.000 0.806 82 E CB -0.085 29.594 29.700 -0.035 0.000 0.750 82 E HN 0.452 nan 8.360 nan 0.000 0.458 83 R N 1.246 121.718 120.500 -0.046 0.000 2.081 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 83 R C 1.941 178.215 176.300 -0.043 0.000 1.131 83 R CA 1.697 57.770 56.100 -0.045 0.000 0.960 83 R CB -0.806 29.463 30.300 -0.051 0.000 0.856 83 R HN 0.143 nan 8.270 nan 0.000 0.436 84 A N -0.191 122.602 122.820 -0.044 0.000 1.865 84 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 84 A C 2.360 179.924 177.584 -0.034 0.000 1.191 84 A CA 2.044 54.059 52.037 -0.038 0.000 0.623 84 A CB -0.984 17.994 19.000 -0.037 0.000 0.826 84 A HN 0.175 nan 8.150 nan 0.000 0.444 85 V N 0.056 119.951 119.914 -0.032 0.000 2.392 85 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 85 V C 2.598 178.670 176.094 -0.037 0.000 1.059 85 V CA 2.308 64.591 62.300 -0.029 0.000 1.051 85 V CB -1.021 30.787 31.823 -0.026 0.000 0.658 85 V HN 0.659 nan 8.190 nan 0.000 0.455 86 Q N -0.480 119.295 119.800 -0.041 0.000 2.167 86 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 86 Q C 2.012 177.978 176.000 -0.056 0.000 0.970 86 Q CA 1.153 56.927 55.803 -0.049 0.000 0.855 86 Q CB -0.146 28.565 28.738 -0.045 0.000 0.911 86 Q HN 0.545 nan 8.270 nan 0.000 0.438 87 L N -0.877 120.317 121.223 -0.048 0.000 2.599 87 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 87 L C 1.056 177.900 176.870 -0.044 0.000 1.141 87 L CA 0.474 55.286 54.840 -0.047 0.000 0.877 87 L CB 0.017 42.054 42.059 -0.037 0.000 1.009 87 L HN 0.462 nan 8.230 nan 0.000 0.447 88 G N -0.652 108.122 108.800 -0.044 0.000 2.176 88 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.232 88 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.232 88 G C 0.545 175.434 174.900 -0.017 0.000 0.986 88 G CA -0.217 44.864 45.100 -0.033 0.000 0.643 88 G HN 0.490 nan 8.290 nan 0.000 0.522 89 G N -1.153 107.636 108.800 -0.019 0.000 2.510 89 G HA2 0.627 4.587 3.960 -0.000 0.000 0.280 89 G HA3 0.627 4.587 3.960 -0.000 0.000 0.280 89 G C -0.442 174.451 174.900 -0.011 0.000 1.386 89 G CA 0.111 45.203 45.100 -0.013 0.000 1.047 89 G HN 1.003 nan 8.290 nan 0.000 0.527 90 V N 0.313 120.221 119.914 -0.009 0.000 2.483 90 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 90 V C 0.427 176.516 176.094 -0.008 0.000 1.027 90 V CA -0.808 61.488 62.300 -0.006 0.000 0.855 90 V CB 1.159 32.981 31.823 -0.001 0.000 0.995 90 V HN 1.045 nan 8.190 nan 0.000 0.424 91 A N 6.510 129.324 122.820 -0.010 0.000 2.454 91 A HA 0.680 5.000 4.320 -0.000 0.000 0.260 91 A C -0.392 177.189 177.584 -0.004 0.000 1.106 91 A CA -0.059 51.971 52.037 -0.011 0.000 0.780 91 A CB -0.025 18.966 19.000 -0.015 0.000 1.044 91 A HN 0.814 nan 8.150 nan 0.000 0.498 92 L N 3.242 124.464 121.223 -0.002 0.000 2.276 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 92 L C 0.942 177.817 176.870 0.009 0.000 1.024 92 L CA -0.128 54.714 54.840 0.005 0.000 0.826 92 L CB 1.651 43.714 42.059 0.006 0.000 1.211 92 L HN 0.866 nan 8.230 nan 0.000 0.422 93 G N 0.790 109.597 108.800 0.013 0.000 4.658 93 G HA2 0.120 4.080 3.960 -0.000 0.000 0.279 93 G HA3 0.120 4.080 3.960 -0.000 0.000 0.279 93 G C 0.259 175.172 174.900 0.023 0.000 0.997 93 G CA -0.072 45.040 45.100 0.019 0.000 0.765 93 G HN 0.507 nan 8.290 nan 0.000 0.442 94 T N -2.509 112.058 114.554 0.021 0.000 2.882 94 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 94 T C 1.659 176.375 174.700 0.028 0.000 1.014 94 T CA 0.420 62.534 62.100 0.023 0.000 1.049 94 T CB 1.619 70.499 68.868 0.020 0.000 1.001 94 T HN -0.106 nan 8.240 nan 0.000 0.525 95 T N 1.855 116.427 114.554 0.031 0.000 2.665 95 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 95 T C 2.296 177.015 174.700 0.032 0.000 1.035 95 T CA 1.864 63.985 62.100 0.035 0.000 1.151 95 T CB -0.391 68.499 68.868 0.037 0.000 0.862 95 T HN 0.794 nan 8.240 nan 0.000 0.438 96 Q N 1.191 121.008 119.800 0.028 0.000 2.045 96 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 96 Q C 2.516 178.531 176.000 0.025 0.000 0.991 96 Q CA 1.348 57.167 55.803 0.025 0.000 0.851 96 Q CB -1.508 27.244 28.738 0.022 0.000 0.911 96 Q HN 0.461 nan 8.270 nan 0.000 0.418 97 V N 1.713 121.641 119.914 0.023 0.000 2.343 97 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 97 V C 2.550 178.659 176.094 0.025 0.000 1.051 97 V CA 1.395 63.708 62.300 0.022 0.000 1.036 97 V CB -0.547 31.288 31.823 0.019 0.000 0.654 97 V HN 0.236 nan 8.190 nan 0.000 0.451 98 I N 0.793 121.381 120.570 0.029 0.000 2.133 98 I HA -0.215 3.955 4.170 -0.000 0.000 0.238 98 I C 2.494 178.631 176.117 0.034 0.000 1.074 98 I CA 1.744 63.064 61.300 0.033 0.000 1.342 98 I CB -1.769 36.253 38.000 0.037 0.000 1.053 98 I HN 0.447 nan 8.210 nan 0.000 0.404 99 N N 1.286 120.008 118.700 0.035 0.000 2.184 99 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 99 N C 1.815 177.345 175.510 0.032 0.000 1.011 99 N CA 2.185 55.257 53.050 0.037 0.000 0.867 99 N CB 0.195 38.704 38.487 0.037 0.000 0.993 99 N HN 0.556 nan 8.380 nan 0.000 0.433 100 S N 0.559 116.275 115.700 0.028 0.000 2.289 100 S HA 0.043 4.513 4.470 -0.000 0.000 0.193 100 S C 1.582 176.196 174.600 0.024 0.000 1.002 100 S CA 0.371 58.586 58.200 0.024 0.000 0.951 100 S CB -0.523 62.690 63.200 0.021 0.000 0.920 100 S HN 0.223 nan 8.310 nan 0.000 0.502 101 K N 2.045 122.459 120.400 0.022 0.000 2.589 101 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 101 K C 0.578 177.192 176.600 0.024 0.000 1.040 101 K CA 0.675 56.975 56.287 0.022 0.000 0.950 101 K CB -0.721 31.791 32.500 0.020 0.000 0.781 101 K HN 0.510 nan 8.250 nan 0.000 0.486 102 T N 2.824 117.394 114.554 0.028 0.000 2.761 102 T HA 0.069 4.419 4.350 -0.000 0.000 0.287 102 T C -1.545 173.171 174.700 0.026 0.000 0.931 102 T CA -1.634 60.483 62.100 0.029 0.000 1.164 102 T CB 0.641 69.530 68.868 0.034 0.000 0.876 102 T HN 0.071 nan 8.240 nan 0.000 0.534 103 P HA 0.193 nan 4.420 nan 0.000 0.256 103 P C -0.313 176.998 177.300 0.019 0.000 1.335 103 P CA 0.036 63.147 63.100 0.018 0.000 0.808 103 P CB 0.055 31.764 31.700 0.015 0.000 1.305 104 L N -0.098 121.140 121.223 0.024 0.000 2.329 104 L HA 0.404 4.743 4.340 -0.000 0.000 0.279 104 L C 0.857 177.758 176.870 0.052 0.000 1.014 104 L CA -1.150 53.711 54.840 0.034 0.000 0.814 104 L CB 1.965 44.041 42.059 0.029 0.000 1.257 104 L HN -0.175 nan 8.230 nan 0.000 0.424 105 K N 1.470 121.905 120.400 0.057 0.000 2.440 105 K HA 0.029 4.349 4.320 -0.000 0.000 0.270 105 K C 0.263 176.914 176.600 0.085 0.000 0.980 105 K CA -0.019 56.301 56.287 0.056 0.000 0.953 105 K CB 0.830 33.355 32.500 0.041 0.000 0.925 105 K HN 0.589 nan 8.250 nan 0.000 0.497 106 S N 2.454 118.198 115.700 0.074 0.000 2.549 106 S HA -0.035 4.435 4.470 -0.000 0.000 0.283 106 S C -0.750 173.927 174.600 0.129 0.000 1.320 106 S CA -0.370 57.892 58.200 0.104 0.000 1.058 106 S CB 0.124 63.370 63.200 0.077 0.000 0.882 106 S HN 0.441 nan 8.310 nan 0.000 0.498 107 Y N 5.187 125.527 120.300 0.068 0.000 2.359 107 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 107 Y C -1.971 173.980 175.900 0.086 0.000 1.143 107 Y CA -1.884 56.267 58.100 0.085 0.000 1.318 107 Y CB 0.620 39.148 38.460 0.114 0.000 1.234 107 Y HN 0.555 nan 8.280 nan 0.000 0.522 108 P HA -0.053 nan 4.420 nan 0.000 0.252 108 P C -0.412 176.917 177.300 0.048 0.000 1.183 108 P CA 0.383 63.365 63.100 -0.197 0.000 0.973 108 P CB 0.068 31.536 31.700 -0.386 0.000 0.990 109 L N 3.095 124.396 121.223 0.130 0.000 2.747 109 L HA 0.005 4.345 4.340 -0.000 0.000 0.248 109 L C 1.117 178.084 176.870 0.162 0.000 1.191 109 L CA 1.334 56.294 54.840 0.201 0.000 1.003 109 L CB -0.955 41.200 42.059 0.160 0.000 1.235 109 L HN 0.353 nan 8.230 nan 0.000 0.426 110 D N -2.033 118.435 120.400 0.113 0.000 2.345 110 D HA 0.032 4.671 4.640 -0.000 0.000 0.290 110 D C 0.731 177.046 176.300 0.025 0.000 1.107 110 D CA -0.210 53.823 54.000 0.055 0.000 0.836 110 D CB -0.375 40.417 40.800 -0.014 0.000 1.406 110 D HN 0.241 nan 8.370 nan 0.000 0.532 111 I N -1.094 119.487 120.570 0.020 0.000 2.779 111 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 111 I C 0.452 176.735 176.117 0.277 0.000 1.134 111 I CA -0.047 61.230 61.300 -0.039 0.000 1.398 111 I CB 0.857 38.693 38.000 -0.274 0.000 1.404 111 I HN -0.231 nan 8.210 nan 0.000 0.587 112 H N 2.098 121.159 119.070 -0.015 0.000 2.027 112 H HA 0.164 4.720 4.556 0.000 0.000 0.209 112 H C 0.382 175.849 175.328 0.233 0.000 0.903 112 H CA 0.162 56.313 56.048 0.173 0.000 1.078 112 H CB -0.510 29.315 29.762 0.106 0.000 1.248 112 H HN 0.722 nan 8.280 nan 0.000 0.432 113 N N 2.166 121.013 118.700 0.246 0.000 2.098 113 N HA -0.121 4.619 4.740 -0.000 0.000 0.268 113 N C 1.316 176.976 175.510 0.250 0.000 1.238 113 N CA 0.482 53.642 53.050 0.183 0.000 0.822 113 N CB 0.906 39.456 38.487 0.105 0.000 1.063 113 N HN 0.014 nan 8.380 nan 0.000 0.471 114 V N 3.262 123.305 119.914 0.214 0.000 2.287 114 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 114 V C 2.506 178.711 176.094 0.186 0.000 1.053 114 V CA 1.687 64.116 62.300 0.216 0.000 1.027 114 V CB -0.545 31.371 31.823 0.155 0.000 0.646 114 V HN 0.674 nan 8.190 nan 0.000 0.447 115 Q N -0.398 119.478 119.800 0.125 0.000 2.124 115 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 115 Q C 2.057 178.115 176.000 0.098 0.000 0.977 115 Q CA 1.682 57.541 55.803 0.093 0.000 0.850 115 Q CB -0.618 28.157 28.738 0.062 0.000 0.901 115 Q HN 0.650 nan 8.270 nan 0.000 0.429 116 D N -0.039 120.413 120.400 0.086 0.000 2.108 116 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 116 D C 1.884 178.223 176.300 0.064 0.000 0.995 116 D CA 1.138 55.153 54.000 0.024 0.000 0.834 116 D CB -0.430 40.336 40.800 -0.057 0.000 0.967 116 D HN 0.366 nan 8.370 nan 0.000 0.446 117 H N -0.227 118.929 119.070 0.144 0.000 2.390 117 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 117 H C 2.266 177.709 175.328 0.192 0.000 1.106 117 H CA 0.700 56.889 56.048 0.235 0.000 1.297 117 H CB -0.253 29.651 29.762 0.236 0.000 1.375 117 H HN 0.093 nan 8.280 nan 0.000 0.509 118 L N 1.113 122.484 121.223 0.247 0.000 2.017 118 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 118 L C 2.483 179.433 176.870 0.133 0.000 1.073 118 L CA 1.636 56.565 54.840 0.148 0.000 0.745 118 L CB -0.455 41.660 42.059 0.094 0.000 0.894 118 L HN 0.097 nan 8.230 nan 0.000 0.432 119 K N -0.893 119.576 120.400 0.114 0.000 2.032 119 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 119 K C 2.043 178.709 176.600 0.110 0.000 1.048 119 K CA 1.282 57.622 56.287 0.088 0.000 0.927 119 K CB -0.159 32.373 32.500 0.054 0.000 0.712 119 K HN 0.223 nan 8.250 nan 0.000 0.441 120 E N 0.979 121.255 120.200 0.127 0.000 2.058 120 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 120 E C 2.163 178.949 176.600 0.311 0.000 0.997 120 E CA 1.165 57.656 56.400 0.152 0.000 0.801 120 E CB -0.273 29.446 29.700 0.032 0.000 0.746 120 E HN 0.295 nan 8.360 nan 0.000 0.450 121 L N 0.542 121.987 121.223 0.371 0.000 2.017 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 121 L C 2.635 179.673 176.870 0.280 0.000 1.073 121 L CA 1.138 56.190 54.840 0.353 0.000 0.745 121 L CB -0.664 41.523 42.059 0.215 0.000 0.894 121 L HN 0.059 nan 8.230 nan 0.000 0.432 122 A N 0.192 123.109 122.820 0.161 0.000 1.903 122 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 122 A C 1.921 179.601 177.584 0.160 0.000 1.191 122 A CA 2.422 54.534 52.037 0.126 0.000 0.638 122 A CB -0.688 18.368 19.000 0.093 0.000 0.823 122 A HN 0.410 nan 8.150 nan 0.000 0.451 123 D N -0.589 119.900 120.400 0.148 0.000 2.078 123 D HA -0.136 4.503 4.640 -0.000 0.000 0.193 123 D C 2.284 178.660 176.300 0.127 0.000 0.990 123 D CA 1.413 55.483 54.000 0.118 0.000 0.827 123 D CB -0.426 40.430 40.800 0.093 0.000 0.975 123 D HN 0.434 nan 8.370 nan 0.000 0.451 124 R N 0.035 120.633 120.500 0.164 0.000 2.105 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 124 R C 2.398 178.730 176.300 0.053 0.000 1.135 124 R CA 0.870 57.038 56.100 0.113 0.000 0.967 124 R CB -1.074 29.316 30.300 0.150 0.000 0.861 124 R HN 0.355 nan 8.270 nan 0.000 0.442 125 Y N 1.433 121.733 120.300 -0.000 0.000 2.181 125 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 125 Y C 2.755 178.620 175.900 -0.057 0.000 1.146 125 Y CA 1.320 59.389 58.100 -0.051 0.000 1.164 125 Y CB -0.591 37.850 38.460 -0.030 0.000 0.982 125 Y HN 0.142 nan 8.280 nan 0.000 0.515 126 A N -0.121 122.780 122.820 0.135 0.000 1.908 126 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 126 A C 2.132 179.725 177.584 0.017 0.000 1.181 126 A CA 1.967 54.045 52.037 0.067 0.000 0.627 126 A CB -1.029 18.014 19.000 0.071 0.000 0.818 126 A HN 0.362 nan 8.150 nan 0.000 0.445 127 I N -0.312 120.264 120.570 0.010 0.000 2.099 127 I HA -0.224 3.946 4.170 -0.000 0.000 0.239 127 I C 2.496 178.585 176.117 -0.046 0.000 1.066 127 I CA 1.431 62.724 61.300 -0.011 0.000 1.324 127 I CB -0.601 37.395 38.000 -0.007 0.000 1.037 127 I HN 0.152 nan 8.210 nan 0.000 0.401 128 V N 0.628 120.479 119.914 -0.106 0.000 2.295 128 V HA -0.296 3.823 4.120 -0.000 0.000 0.246 128 V C 2.645 178.652 176.094 -0.146 0.000 1.049 128 V CA 1.835 64.030 62.300 -0.176 0.000 1.024 128 V CB -1.476 30.108 31.823 -0.398 0.000 0.648 128 V HN 0.511 nan 8.190 nan 0.000 0.447 129 A N 0.868 123.607 122.820 -0.135 0.000 1.865 129 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 129 A C 2.090 179.641 177.584 -0.055 0.000 1.191 129 A CA 2.288 54.267 52.037 -0.097 0.000 0.623 129 A CB -0.781 18.187 19.000 -0.053 0.000 0.826 129 A HN 0.603 nan 8.150 nan 0.000 0.444 130 N N 0.148 118.828 118.700 -0.034 0.000 2.120 130 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 130 N C 1.507 177.007 175.510 -0.017 0.000 1.024 130 N CA 1.527 54.564 53.050 -0.021 0.000 0.852 130 N CB -0.532 37.950 38.487 -0.010 0.000 1.003 130 N HN 0.607 nan 8.380 nan 0.000 0.424 131 D N 1.018 121.409 120.400 -0.015 0.000 2.078 131 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 131 D C 1.950 178.254 176.300 0.007 0.000 0.990 131 D CA 0.675 54.674 54.000 -0.002 0.000 0.827 131 D CB -0.432 40.370 40.800 0.004 0.000 0.975 131 D HN -0.012 nan 8.370 nan 0.000 0.451 132 V N 0.726 120.654 119.914 0.023 0.000 2.469 132 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 132 V C 2.669 178.762 176.094 -0.001 0.000 1.064 132 V CA 2.438 64.763 62.300 0.042 0.000 1.066 132 V CB -0.489 31.412 31.823 0.129 0.000 0.667 132 V HN 0.204 nan 8.190 nan 0.000 0.461 133 R N -0.256 120.233 120.500 -0.019 0.000 2.096 133 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 133 R C 2.379 178.664 176.300 -0.025 0.000 1.127 133 R CA 2.053 58.134 56.100 -0.032 0.000 0.968 133 R CB -0.226 30.051 30.300 -0.038 0.000 0.861 133 R HN 0.518 nan 8.270 nan 0.000 0.440 134 K N -0.272 120.118 120.400 -0.017 0.000 2.031 134 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 134 K C 2.107 178.699 176.600 -0.015 0.000 1.049 134 K CA 1.138 57.416 56.287 -0.015 0.000 0.939 134 K CB -0.160 32.334 32.500 -0.010 0.000 0.717 134 K HN 0.213 nan 8.250 nan 0.000 0.438 135 A N 1.766 124.580 122.820 -0.011 0.000 1.997 135 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 135 A C 2.065 179.636 177.584 -0.022 0.000 1.172 135 A CA 1.476 53.505 52.037 -0.014 0.000 0.645 135 A CB -0.868 18.126 19.000 -0.010 0.000 0.813 135 A HN 0.236 nan 8.150 nan 0.000 0.454 136 I N -0.566 119.989 120.570 -0.025 0.000 2.194 136 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 136 I C 2.680 178.782 176.117 -0.026 0.000 1.093 136 I CA 1.340 62.622 61.300 -0.030 0.000 1.355 136 I CB -0.754 37.225 38.000 -0.034 0.000 1.046 136 I HN 0.415 nan 8.210 nan 0.000 0.413 137 G N 1.183 109.970 108.800 -0.022 0.000 2.404 137 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 137 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 137 G C 1.380 176.270 174.900 -0.017 0.000 1.174 137 G CA 0.726 45.815 45.100 -0.019 0.000 0.780 137 G HN 0.640 nan 8.290 nan 0.000 0.537 138 E N 0.594 120.784 120.200 -0.016 0.000 2.516 138 E HA 0.328 4.678 4.350 -0.000 0.000 0.199 138 E C 0.952 177.542 176.600 -0.016 0.000 1.069 138 E CA 0.203 56.595 56.400 -0.014 0.000 0.876 138 E CB -0.021 29.672 29.700 -0.012 0.000 0.843 138 E HN 0.278 nan 8.360 nan 0.000 0.530 139 A N 1.423 124.231 122.820 -0.020 0.000 2.279 139 A HA 0.249 4.569 4.320 -0.000 0.000 0.306 139 A C 0.367 177.938 177.584 -0.021 0.000 1.300 139 A CA -0.686 51.338 52.037 -0.023 0.000 0.925 139 A CB 0.776 19.759 19.000 -0.028 0.000 1.152 139 A HN -0.010 nan 8.150 nan 0.000 0.544 140 K N 1.083 121.471 120.400 -0.019 0.000 2.186 140 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 140 K C 0.351 176.940 176.600 -0.018 0.000 1.052 140 K CA 0.783 57.060 56.287 -0.017 0.000 0.965 140 K CB 0.031 32.523 32.500 -0.014 0.000 0.746 140 K HN 0.778 nan 8.250 nan 0.000 0.457 141 D N 1.191 121.578 120.400 -0.021 0.000 2.358 141 D HA -0.034 4.606 4.640 -0.000 0.000 0.258 141 D C 0.307 176.593 176.300 -0.024 0.000 1.223 141 D CA 0.163 54.150 54.000 -0.022 0.000 0.886 141 D CB 0.544 41.329 40.800 -0.025 0.000 1.120 141 D HN 0.009 nan 8.370 nan 0.000 0.482 142 D N 3.386 123.773 120.400 -0.021 0.000 2.127 142 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 142 D C 1.057 177.343 176.300 -0.024 0.000 1.000 142 D CA 1.263 55.250 54.000 -0.021 0.000 0.839 142 D CB 0.075 40.864 40.800 -0.018 0.000 0.955 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.063 120.448 120.400 -0.024 0.000 2.116 143 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 143 D C 2.094 178.376 176.300 -0.030 0.000 0.998 143 D CA 1.400 55.384 54.000 -0.026 0.000 0.836 143 D CB -0.716 40.068 40.800 -0.027 0.000 0.951 143 D HN 0.187 nan 8.370 nan 0.000 0.449 144 T N 0.514 115.048 114.554 -0.034 0.000 2.788 144 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 144 T C 1.970 176.645 174.700 -0.042 0.000 1.044 144 T CA 1.386 63.461 62.100 -0.041 0.000 1.139 144 T CB -0.272 68.571 68.868 -0.041 0.000 0.867 144 T HN 0.222 nan 8.240 nan 0.000 0.454 145 A N 1.637 124.436 122.820 -0.035 0.000 1.877 145 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 145 A C 2.078 179.640 177.584 -0.036 0.000 1.186 145 A CA 2.080 54.096 52.037 -0.035 0.000 0.620 145 A CB -0.948 18.035 19.000 -0.029 0.000 0.822 145 A HN 0.533 nan 8.150 nan 0.000 0.443 146 D N -0.199 120.182 120.400 -0.031 0.000 2.104 146 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 146 D C 1.738 178.022 176.300 -0.027 0.000 0.994 146 D CA 1.671 55.655 54.000 -0.026 0.000 0.830 146 D CB -0.222 40.566 40.800 -0.021 0.000 0.959 146 D HN 0.479 nan 8.370 nan 0.000 0.452 147 I N 0.027 120.578 120.570 -0.031 0.000 2.194 147 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 147 I C 2.231 178.316 176.117 -0.053 0.000 1.093 147 I CA 0.841 62.123 61.300 -0.030 0.000 1.355 147 I CB -0.254 37.718 38.000 -0.047 0.000 1.046 147 I HN 0.197 nan 8.210 nan 0.000 0.413 148 L N -0.289 120.892 121.223 -0.071 0.000 2.156 148 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 148 L C 2.573 179.393 176.870 -0.082 0.000 1.095 148 L CA 1.217 56.004 54.840 -0.089 0.000 0.770 148 L CB -0.873 41.144 42.059 -0.071 0.000 0.914 148 L HN 0.224 nan 8.230 nan 0.000 0.439 149 T N 0.108 114.625 114.554 -0.062 0.000 2.746 149 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 149 T C 2.084 176.740 174.700 -0.073 0.000 1.039 149 T CA 1.338 63.401 62.100 -0.061 0.000 1.142 149 T CB -0.249 68.593 68.868 -0.043 0.000 0.866 149 T HN 0.433 nan 8.240 nan 0.000 0.444 150 A N 1.564 124.355 122.820 -0.048 0.000 1.883 150 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 150 A C 2.657 180.160 177.584 -0.135 0.000 1.186 150 A CA 1.930 53.962 52.037 -0.008 0.000 0.624 150 A CB -1.160 17.894 19.000 0.089 0.000 0.822 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 A N -0.985 121.651 122.820 -0.306 0.000 1.898 151 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 151 A C 2.490 179.845 177.584 -0.383 0.000 1.181 151 A CA 2.136 53.739 52.037 -0.723 0.000 0.620 151 A CB -0.946 17.789 19.000 -0.442 0.000 0.819 151 A HN 0.584 nan 8.150 nan 0.000 0.442 152 S N -0.728 114.852 115.700 -0.201 0.000 2.356 152 S HA -0.216 4.253 4.470 -0.000 0.000 0.223 152 S C 2.185 176.662 174.600 -0.205 0.000 1.032 152 S CA 1.676 59.783 58.200 -0.155 0.000 1.005 152 S CB -0.357 62.785 63.200 -0.097 0.000 0.867 152 S HN 0.559 nan 8.310 nan 0.000 0.449 153 R N 0.749 121.139 120.500 -0.184 0.000 2.119 153 R HA -0.123 4.217 4.340 -0.000 0.000 0.246 153 R C 1.808 177.950 176.300 -0.263 0.000 1.146 153 R CA 2.210 58.208 56.100 -0.170 0.000 0.962 153 R CB -0.404 29.831 30.300 -0.108 0.000 0.863 153 R HN 0.397 nan 8.270 nan 0.000 0.442 154 D N -0.598 119.575 120.400 -0.379 0.000 2.123 154 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 154 D C 1.767 177.384 176.300 -1.139 0.000 0.976 154 D CA 0.651 54.217 54.000 -0.722 0.000 0.831 154 D CB -0.063 40.378 40.800 -0.598 0.000 0.974 154 D HN 0.099 nan 8.370 nan 0.000 0.469 155 L N 1.242 122.027 121.223 -0.729 0.000 2.042 155 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 155 L C 1.710 178.403 176.870 -0.296 0.000 1.076 155 L CA 1.715 56.257 54.840 -0.496 0.000 0.749 155 L CB -0.993 40.880 42.059 -0.310 0.000 0.893 155 L HN 0.028 nan 8.230 nan 0.000 0.432 156 D N -0.526 119.730 120.400 -0.240 0.000 2.144 156 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 156 D C 2.194 178.462 176.300 -0.054 0.000 0.984 156 D CA 1.038 54.969 54.000 -0.115 0.000 0.834 156 D CB 0.036 40.769 40.800 -0.111 0.000 0.955 156 D HN 0.269 nan 8.370 nan 0.000 0.465 157 K N -0.029 120.283 120.400 -0.145 0.000 2.026 157 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 157 K C 2.217 178.807 176.600 -0.016 0.000 1.048 157 K CA 0.871 57.147 56.287 -0.018 0.000 0.929 157 K CB -0.262 32.160 32.500 -0.129 0.000 0.713 157 K HN 0.166 nan 8.250 nan 0.000 0.439 158 F N 0.751 120.466 119.950 -0.391 0.000 2.095 158 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 158 F C 2.386 177.932 175.800 -0.423 0.000 1.104 158 F CA 0.048 57.581 58.000 -0.778 0.000 1.232 158 F CB -0.320 38.043 39.000 -1.061 0.000 0.987 158 F HN 0.126 nan 8.300 nan 0.000 0.475 159 L N 0.559 121.792 121.223 0.018 0.000 1.990 159 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 159 L C 2.198 179.165 176.870 0.162 0.000 1.072 159 L CA 1.923 56.803 54.840 0.066 0.000 0.755 159 L CB -1.313 40.810 42.059 0.107 0.000 0.889 159 L HN 0.361 nan 8.230 nan 0.000 0.432 160 W N -0.201 121.115 121.300 0.027 0.000 2.318 160 W HA -0.304 4.356 4.660 -0.000 0.000 0.313 160 W C 2.284 178.961 176.519 0.264 0.000 1.221 160 W CA 1.886 59.294 57.345 0.106 0.000 1.266 160 W CB -0.934 28.571 29.460 0.076 0.000 1.150 160 W HN 0.206 nan 8.180 nan 0.000 0.496 161 F N 0.549 120.378 119.950 -0.201 0.000 2.134 161 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 161 F C 2.424 178.131 175.800 -0.155 0.000 1.097 161 F CA 1.485 59.286 58.000 -0.332 0.000 1.264 161 F CB -1.388 37.592 39.000 -0.032 0.000 1.001 161 F HN -0.099 nan 8.300 nan 0.000 0.479 162 I N -0.340 120.306 120.570 0.127 0.000 2.142 162 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 162 I C 2.306 178.438 176.117 0.025 0.000 1.078 162 I CA 1.502 62.825 61.300 0.039 0.000 1.343 162 I CB -0.629 37.330 38.000 -0.068 0.000 1.046 162 I HN 0.149 nan 8.210 nan 0.000 0.405 163 E N 0.753 120.986 120.200 0.056 0.000 2.058 163 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 163 E C 2.269 178.897 176.600 0.046 0.000 0.997 163 E CA 1.648 58.092 56.400 0.074 0.000 0.801 163 E CB -0.097 29.684 29.700 0.134 0.000 0.746 163 E HN 0.352 nan 8.360 nan 0.000 0.450 164 S N 0.984 116.688 115.700 0.006 0.000 2.465 164 S HA -0.087 4.383 4.470 -0.000 0.000 0.241 164 S C 1.382 175.937 174.600 -0.076 0.000 1.000 164 S CA 0.593 58.765 58.200 -0.047 0.000 0.964 164 S CB -0.123 62.949 63.200 -0.214 0.000 0.763 164 S HN 0.253 nan 8.310 nan 0.000 0.512 165 N N 0.617 119.271 118.700 -0.077 0.000 2.373 165 N HA 0.195 4.935 4.740 -0.000 0.000 0.181 165 N C 0.045 175.541 175.510 -0.023 0.000 1.082 165 N CA 0.196 53.203 53.050 -0.073 0.000 0.885 165 N CB 0.248 38.681 38.487 -0.091 0.000 0.977 165 N HN 0.394 nan 8.380 nan 0.000 0.462 166 I N 2.947 123.518 120.570 0.003 0.000 2.436 166 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 166 I C 0.983 177.112 176.117 0.020 0.000 1.083 166 I CA -0.260 61.053 61.300 0.022 0.000 1.372 166 I CB 0.509 38.531 38.000 0.037 0.000 1.408 166 I HN 0.090 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440