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 1oxk_1_I DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD XXXXDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKXXXXXX DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.758 174.600 0.264 0.000 1.055 2 S CA 0.000 58.300 58.200 0.167 0.000 1.107 2 S CB 0.000 63.280 63.200 0.133 0.000 0.593 3 T N 0.679 115.277 114.554 0.073 0.000 2.667 3 T HA 0.552 4.902 4.350 -0.000 0.000 0.305 3 T C 0.853 175.184 174.700 -0.614 0.000 1.022 3 T CA -0.379 61.648 62.100 -0.123 0.000 0.995 3 T CB 0.070 68.804 68.868 -0.224 0.000 1.026 3 T HN 0.923 nan 8.240 nan 0.000 0.527 4 I N 2.191 121.975 120.570 -1.310 0.000 2.618 4 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 4 I C -2.108 173.627 176.117 -0.638 0.000 1.146 4 I CA -2.255 58.094 61.300 -1.585 0.000 1.425 4 I CB 0.788 37.824 38.000 -1.605 0.000 1.383 4 I HN 0.442 nan 8.210 nan 0.000 0.562 5 P HA 0.014 nan 4.420 nan 0.000 0.269 5 P C 0.185 177.381 177.300 -0.173 0.000 1.209 5 P CA -0.038 62.941 63.100 -0.202 0.000 0.776 5 P CB 0.938 32.575 31.700 -0.106 0.000 0.876 6 S N 1.210 116.839 115.700 -0.120 0.000 2.387 6 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 6 S C 0.414 174.983 174.600 -0.052 0.000 1.026 6 S CA 0.923 59.070 58.200 -0.087 0.000 0.972 6 S CB -0.310 62.852 63.200 -0.064 0.000 0.814 6 S HN 0.465 nan 8.310 nan 0.000 0.477 7 E N 0.410 120.586 120.200 -0.039 0.000 2.227 7 E HA 0.261 4.611 4.350 -0.000 0.000 0.282 7 E C 0.746 177.327 176.600 -0.031 0.000 1.015 7 E CA -0.234 56.157 56.400 -0.015 0.000 0.823 7 E CB 1.165 30.870 29.700 0.008 0.000 1.081 7 E HN 0.331 nan 8.360 nan 0.000 0.396 8 I N 2.404 122.964 120.570 -0.018 0.000 2.208 8 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 8 I C 0.850 176.902 176.117 -0.108 0.000 1.097 8 I CA 1.298 62.580 61.300 -0.031 0.000 1.363 8 I CB -0.010 37.989 38.000 -0.001 0.000 1.051 8 I HN 0.417 nan 8.210 nan 0.000 0.413 9 I N 0.789 121.254 120.570 -0.176 0.000 2.433 9 I HA 0.161 4.330 4.170 -0.000 0.000 0.292 9 I C -0.215 175.670 176.117 -0.388 0.000 1.001 9 I CA -0.615 60.432 61.300 -0.422 0.000 1.119 9 I CB 1.437 38.925 38.000 -0.853 0.000 1.289 9 I HN 0.018 nan 8.210 nan 0.000 0.438 10 N N 5.628 124.133 118.700 -0.326 0.000 2.482 10 N HA 0.078 4.818 4.740 -0.000 0.000 0.242 10 N C 0.348 175.714 175.510 -0.240 0.000 1.100 10 N CA -0.053 52.885 53.050 -0.188 0.000 0.946 10 N CB 0.393 38.809 38.487 -0.118 0.000 1.227 10 N HN 0.543 nan 8.380 nan 0.000 0.508 11 W N 1.881 123.138 121.300 -0.072 0.000 2.465 11 W HA -0.067 4.592 4.660 -0.000 0.000 0.268 11 W C 2.028 178.505 176.519 -0.069 0.000 1.242 11 W CA 0.472 57.762 57.345 -0.092 0.000 1.248 11 W CB 0.023 29.425 29.460 -0.096 0.000 1.118 11 W HN 0.410 nan 8.180 nan 0.000 0.587 12 T N 0.700 115.330 114.554 0.126 0.000 2.788 12 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 12 T C 1.686 176.405 174.700 0.032 0.000 1.044 12 T CA 1.360 63.504 62.100 0.074 0.000 1.139 12 T CB -0.238 68.657 68.868 0.045 0.000 0.867 12 T HN 0.087 nan 8.240 nan 0.000 0.454 13 I N 0.278 120.837 120.570 -0.017 0.000 2.277 13 I HA -0.052 4.118 4.170 -0.000 0.000 0.243 13 I C 2.238 178.323 176.117 -0.053 0.000 1.094 13 I CA 0.715 61.989 61.300 -0.044 0.000 1.393 13 I CB -0.259 37.692 38.000 -0.082 0.000 1.078 13 I HN 0.160 nan 8.210 nan 0.000 0.417 14 L N 1.214 122.367 121.223 -0.117 0.000 2.141 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 14 L C 2.008 178.884 176.870 0.010 0.000 1.094 14 L CA 1.762 56.520 54.840 -0.136 0.000 0.763 14 L CB -0.958 40.864 42.059 -0.395 0.000 0.908 14 L HN 0.180 nan 8.230 nan 0.000 0.437 15 N N -0.155 118.601 118.700 0.094 0.000 2.272 15 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 15 N C 1.715 177.283 175.510 0.097 0.000 1.014 15 N CA 0.938 54.068 53.050 0.133 0.000 0.870 15 N CB -0.120 38.453 38.487 0.144 0.000 0.975 15 N HN 0.423 nan 8.380 nan 0.000 0.433 16 E N 0.624 120.866 120.200 0.069 0.000 2.072 16 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 16 E C 2.114 178.774 176.600 0.099 0.000 0.985 16 E CA 0.459 56.900 56.400 0.067 0.000 0.801 16 E CB -0.090 29.637 29.700 0.044 0.000 0.750 16 E HN 0.429 nan 8.360 nan 0.000 0.452 17 I N 0.657 121.294 120.570 0.111 0.000 2.252 17 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 17 I C 2.373 178.639 176.117 0.249 0.000 1.102 17 I CA 0.768 62.186 61.300 0.197 0.000 1.385 17 I CB -0.193 37.882 38.000 0.125 0.000 1.064 17 I HN 0.029 nan 8.210 nan 0.000 0.414 18 I N 0.713 121.398 120.570 0.191 0.000 2.361 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 18 I C 2.613 178.845 176.117 0.193 0.000 1.133 18 I CA 1.458 62.892 61.300 0.224 0.000 1.413 18 I CB -0.340 37.787 38.000 0.212 0.000 1.073 18 I HN 0.306 nan 8.210 nan 0.000 0.424 19 S N 0.528 116.314 115.700 0.145 0.000 2.500 19 S HA -0.094 4.375 4.470 -0.000 0.000 0.239 19 S C 1.732 176.389 174.600 0.095 0.000 0.989 19 S CA 0.798 59.061 58.200 0.105 0.000 0.951 19 S CB -0.351 62.893 63.200 0.074 0.000 0.759 19 S HN 0.459 nan 8.310 nan 0.000 0.523 20 M N 1.167 120.845 119.600 0.129 0.000 2.428 20 M HA 0.230 4.710 4.480 -0.000 0.000 0.239 20 M C -0.206 176.156 176.300 0.104 0.000 1.121 20 M CA -0.098 55.235 55.300 0.055 0.000 1.019 20 M CB -0.043 32.533 32.600 -0.040 0.000 1.485 20 M HN 0.168 nan 8.290 nan 0.000 0.484 27 F N 3.278 123.251 119.950 0.039 0.000 2.026 27 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 27 F C 2.477 178.293 175.800 0.028 0.000 1.133 27 F CA 3.001 61.020 58.000 0.032 0.000 1.188 27 F CB -0.635 38.389 39.000 0.041 0.000 0.968 27 F HN 0.024 nan 8.300 nan 0.000 0.476 28 S N 0.236 115.768 115.700 -0.279 0.000 2.359 28 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 28 S C 2.257 176.649 174.600 -0.347 0.000 1.035 28 S CA 1.438 59.425 58.200 -0.356 0.000 1.018 28 S CB -0.962 62.291 63.200 0.087 0.000 0.876 28 S HN 0.547 nan 8.310 nan 0.000 0.448 29 K N 1.415 121.621 120.400 -0.324 0.000 2.032 29 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 29 K C 2.326 178.743 176.600 -0.304 0.000 1.048 29 K CA 1.514 57.502 56.287 -0.498 0.000 0.927 29 K CB -1.064 31.178 32.500 -0.430 0.000 0.712 29 K HN 0.526 nan 8.250 nan 0.000 0.441 30 G N 1.479 110.144 108.800 -0.226 0.000 2.422 30 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 30 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 30 G C 1.434 176.224 174.900 -0.182 0.000 1.146 30 G CA 0.575 45.581 45.100 -0.157 0.000 0.769 30 G HN 0.270 nan 8.290 nan 0.000 0.547 31 L N 0.676 121.705 121.223 -0.323 0.000 2.046 31 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 31 L C 2.579 179.367 176.870 -0.136 0.000 1.077 31 L CA 1.168 55.839 54.840 -0.283 0.000 0.747 31 L CB -0.246 41.504 42.059 -0.515 0.000 0.896 31 L HN 0.089 nan 8.230 nan 0.000 0.432 32 I N -0.640 119.833 120.570 -0.161 0.000 2.315 32 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 32 I C 2.523 178.660 176.117 0.033 0.000 1.117 32 I CA 1.450 62.719 61.300 -0.050 0.000 1.404 32 I CB -0.770 37.151 38.000 -0.131 0.000 1.071 32 I HN 0.267 nan 8.210 nan 0.000 0.419 33 I N 0.282 120.825 120.570 -0.045 0.000 2.315 33 I HA -0.319 3.850 4.170 -0.000 0.000 0.248 33 I C 2.682 178.802 176.117 0.005 0.000 1.117 33 I CA 1.131 62.422 61.300 -0.016 0.000 1.404 33 I CB -0.312 37.660 38.000 -0.047 0.000 1.071 33 I HN 0.319 nan 8.210 nan 0.000 0.419 34 Q N 0.508 120.306 119.800 -0.003 0.000 2.084 34 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 34 Q C 2.279 178.284 176.000 0.009 0.000 0.978 34 Q CA 1.930 57.733 55.803 0.000 0.000 0.844 34 Q CB -0.159 28.578 28.738 -0.001 0.000 0.898 34 Q HN 0.457 nan 8.270 nan 0.000 0.426 35 F N 0.930 120.839 119.950 -0.069 0.000 2.095 35 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 35 F C 1.844 177.631 175.800 -0.021 0.000 1.104 35 F CA 1.474 59.431 58.000 -0.071 0.000 1.232 35 F CB -0.304 38.658 39.000 -0.063 0.000 0.987 35 F HN 0.058 nan 8.300 nan 0.000 0.475 36 I N 0.248 120.805 120.570 -0.020 0.000 2.208 36 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 36 I C 2.025 178.096 176.117 -0.076 0.000 1.097 36 I CA 1.601 62.956 61.300 0.092 0.000 1.363 36 I CB -0.562 37.559 38.000 0.203 0.000 1.051 36 I HN 0.132 nan 8.210 nan 0.000 0.413 37 D N 0.193 120.539 120.400 -0.089 0.000 2.097 37 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 37 D C 2.030 178.209 176.300 -0.200 0.000 0.989 37 D CA 1.110 55.050 54.000 -0.099 0.000 0.827 37 D CB -0.386 40.383 40.800 -0.052 0.000 0.966 37 D HN 0.399 nan 8.370 nan 0.000 0.456 38 Q N 0.359 120.001 119.800 -0.262 0.000 2.096 38 Q HA -0.170 4.169 4.340 -0.000 0.000 0.204 38 Q C 2.006 177.711 176.000 -0.492 0.000 0.982 38 Q CA 1.670 57.309 55.803 -0.274 0.000 0.850 38 Q CB -0.039 28.548 28.738 -0.251 0.000 0.901 38 Q HN 0.212 nan 8.270 nan 0.000 0.422 39 A N 0.593 122.878 122.820 -0.891 0.000 1.877 39 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 39 A C 1.951 178.824 177.584 -1.186 0.000 1.186 39 A CA 1.640 52.865 52.037 -1.353 0.000 0.620 39 A CB -0.615 17.217 19.000 -1.947 0.000 0.822 39 A HN 0.536 nan 8.150 nan 0.000 0.443 40 Q N -0.922 118.473 119.800 -0.675 0.000 2.096 40 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 40 Q C 2.211 178.093 176.000 -0.197 0.000 0.982 40 Q CA 1.998 57.636 55.803 -0.276 0.000 0.850 40 Q CB -0.464 28.238 28.738 -0.061 0.000 0.901 40 Q HN 0.667 nan 8.270 nan 0.000 0.422 41 T N 0.332 114.761 114.554 -0.209 0.000 2.708 41 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 41 T C 1.958 176.589 174.700 -0.116 0.000 1.037 41 T CA 1.707 63.734 62.100 -0.122 0.000 1.146 41 T CB -0.398 68.413 68.868 -0.096 0.000 0.865 41 T HN 0.338 nan 8.240 nan 0.000 0.435 42 T N 1.976 116.412 114.554 -0.196 0.000 2.708 42 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 42 T C 1.606 176.295 174.700 -0.018 0.000 1.037 42 T CA 1.039 63.066 62.100 -0.123 0.000 1.146 42 T CB -0.464 68.305 68.868 -0.165 0.000 0.865 42 T HN 0.220 nan 8.240 nan 0.000 0.435 43 F N 1.809 121.684 119.950 -0.126 0.000 2.134 43 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 43 F C 2.716 178.473 175.800 -0.071 0.000 1.097 43 F CA 0.156 58.090 58.000 -0.109 0.000 1.264 43 F CB -1.483 37.430 39.000 -0.145 0.000 1.001 43 F HN 0.156 nan 8.300 nan 0.000 0.479 44 A N -0.360 122.533 122.820 0.122 0.000 1.902 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 44 A C 2.179 179.780 177.584 0.029 0.000 1.181 44 A CA 1.645 53.716 52.037 0.056 0.000 0.623 44 A CB -0.858 18.158 19.000 0.026 0.000 0.818 44 A HN 0.456 nan 8.150 nan 0.000 0.443 45 Q N -1.005 118.803 119.800 0.013 0.000 2.084 45 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 45 Q C 2.212 178.218 176.000 0.009 0.000 0.978 45 Q CA 1.727 57.528 55.803 -0.004 0.000 0.844 45 Q CB -0.287 28.433 28.738 -0.030 0.000 0.898 45 Q HN 0.725 nan 8.270 nan 0.000 0.426 46 M N -0.049 119.573 119.600 0.037 0.000 2.117 46 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 46 M C 2.288 178.595 176.300 0.011 0.000 1.065 46 M CA 1.440 56.758 55.300 0.031 0.000 1.114 46 M CB -0.185 32.453 32.600 0.063 0.000 1.361 46 M HN 0.111 nan 8.290 nan 0.000 0.408 47 Q N 0.651 120.461 119.800 0.016 0.000 2.084 47 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 47 Q C 1.992 177.991 176.000 -0.002 0.000 0.978 47 Q CA 1.742 57.545 55.803 0.000 0.000 0.844 47 Q CB -0.277 28.464 28.738 0.005 0.000 0.898 47 Q HN 0.296 nan 8.270 nan 0.000 0.426 48 R N -0.669 119.831 120.500 -0.000 0.000 2.091 48 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 48 R C 2.028 178.323 176.300 -0.009 0.000 1.136 48 R CA 1.558 57.654 56.100 -0.005 0.000 0.959 48 R CB -0.035 30.260 30.300 -0.009 0.000 0.856 48 R HN 0.350 nan 8.270 nan 0.000 0.437 49 Q N 0.548 120.342 119.800 -0.009 0.000 2.084 49 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 49 Q C 2.292 178.286 176.000 -0.010 0.000 0.978 49 Q CA 1.283 57.079 55.803 -0.011 0.000 0.844 49 Q CB -0.267 28.464 28.738 -0.012 0.000 0.898 49 Q HN 0.394 nan 8.270 nan 0.000 0.426 50 L N 0.775 121.991 121.223 -0.010 0.000 2.046 50 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 50 L C 1.669 178.533 176.870 -0.010 0.000 1.077 50 L CA 1.154 55.987 54.840 -0.012 0.000 0.747 50 L CB -0.252 41.796 42.059 -0.018 0.000 0.896 50 L HN 0.104 nan 8.230 nan 0.000 0.432 51 D N -0.902 119.493 120.400 -0.009 0.000 2.323 51 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 51 D C 1.374 177.670 176.300 -0.007 0.000 0.973 51 D CA 1.030 55.025 54.000 -0.008 0.000 0.874 51 D CB 0.413 41.209 40.800 -0.007 0.000 0.930 51 D HN 0.374 nan 8.370 nan 0.000 0.521 52 G N 0.170 108.965 108.800 -0.008 0.000 2.667 52 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.209 52 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.209 52 G C 1.041 175.936 174.900 -0.009 0.000 1.963 52 G CA -0.133 44.962 45.100 -0.009 0.000 0.728 52 G HN 0.043 nan 8.290 nan 0.000 0.807 53 E N 0.316 120.509 120.200 -0.011 0.000 2.160 53 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 53 E C 0.195 176.788 176.600 -0.011 0.000 0.991 53 E CA 0.817 57.210 56.400 -0.013 0.000 0.810 53 E CB -0.137 29.553 29.700 -0.016 0.000 0.742 53 E HN 0.356 nan 8.360 nan 0.000 0.466 54 K N 0.767 121.160 120.400 -0.010 0.000 3.077 54 K HA -0.197 4.123 4.320 -0.000 0.000 0.264 54 K C -0.476 176.118 176.600 -0.010 0.000 1.008 54 K CA 0.465 56.748 56.287 -0.007 0.000 0.740 54 K CB -1.647 30.852 32.500 -0.003 0.000 1.273 54 K HN 0.111 nan 8.250 nan 0.000 0.477 55 N N 1.562 120.252 118.700 -0.015 0.000 2.415 55 N HA 0.133 4.872 4.740 -0.000 0.000 0.246 55 N C 0.876 176.372 175.510 -0.024 0.000 1.078 55 N CA -0.087 52.950 53.050 -0.021 0.000 0.942 55 N CB 0.594 39.067 38.487 -0.024 0.000 1.140 55 N HN 0.218 nan 8.380 nan 0.000 0.501 56 L N 2.039 123.245 121.223 -0.030 0.000 2.131 56 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 56 L C 2.049 178.894 176.870 -0.043 0.000 1.092 56 L CA 1.025 55.842 54.840 -0.039 0.000 0.759 56 L CB -0.361 41.659 42.059 -0.064 0.000 0.903 56 L HN 0.478 nan 8.230 nan 0.000 0.435 57 T N -0.992 113.536 114.554 -0.044 0.000 2.777 57 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 57 T C 1.802 176.482 174.700 -0.033 0.000 1.040 57 T CA 1.518 63.593 62.100 -0.043 0.000 1.141 57 T CB 0.016 68.858 68.868 -0.044 0.000 0.868 57 T HN 0.241 nan 8.240 nan 0.000 0.444 58 E N 0.846 121.028 120.200 -0.030 0.000 2.107 58 E HA 0.016 4.365 4.350 -0.000 0.000 0.191 58 E C 2.035 178.627 176.600 -0.013 0.000 0.982 58 E CA 0.902 57.286 56.400 -0.026 0.000 0.809 58 E CB -0.491 29.191 29.700 -0.030 0.000 0.756 58 E HN 0.453 nan 8.360 nan 0.000 0.459 59 L N 0.732 121.948 121.223 -0.013 0.000 2.042 59 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 59 L C 2.303 179.177 176.870 0.008 0.000 1.076 59 L CA 1.601 56.439 54.840 -0.003 0.000 0.749 59 L CB -0.573 41.479 42.059 -0.012 0.000 0.893 59 L HN 0.227 nan 8.230 nan 0.000 0.432 60 D N 0.212 120.611 120.400 -0.002 0.000 2.092 60 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 60 D C 1.889 178.218 176.300 0.049 0.000 0.994 60 D CA 1.469 55.475 54.000 0.010 0.000 0.828 60 D CB -0.102 40.688 40.800 -0.016 0.000 0.963 60 D HN 0.151 nan 8.370 nan 0.000 0.450 61 N N 0.013 118.731 118.700 0.031 0.000 2.094 61 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 61 N C 2.088 177.675 175.510 0.128 0.000 1.023 61 N CA 0.723 53.807 53.050 0.056 0.000 0.857 61 N CB -0.483 38.003 38.487 -0.002 0.000 1.013 61 N HN 0.330 nan 8.380 nan 0.000 0.426 62 L N 0.087 121.359 121.223 0.082 0.000 2.056 62 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 62 L C 2.463 179.431 176.870 0.163 0.000 1.078 62 L CA 1.215 56.123 54.840 0.113 0.000 0.749 62 L CB -0.841 41.254 42.059 0.059 0.000 0.901 62 L HN 0.204 nan 8.230 nan 0.000 0.433 63 G N -0.984 107.885 108.800 0.116 0.000 2.442 63 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 63 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 63 G C 1.356 176.321 174.900 0.109 0.000 1.141 63 G CA 1.225 46.381 45.100 0.094 0.000 0.763 63 G HN 0.468 nan 8.290 nan 0.000 0.554 64 H N -0.486 118.628 119.070 0.073 0.000 2.321 64 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 64 H C 2.069 177.465 175.328 0.113 0.000 1.087 64 H CA 1.758 57.850 56.048 0.074 0.000 1.319 64 H CB -0.403 29.400 29.762 0.069 0.000 1.379 64 H HN 0.265 nan 8.280 nan 0.000 0.501 65 F N 0.246 120.180 119.950 -0.028 0.000 2.075 65 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 65 F C 2.184 177.919 175.800 -0.107 0.000 1.113 65 F CA 1.431 59.387 58.000 -0.073 0.000 1.218 65 F CB -0.735 38.270 39.000 0.009 0.000 0.984 65 F HN 0.309 nan 8.300 nan 0.000 0.472 66 L N 0.949 122.105 121.223 -0.112 0.000 2.141 66 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 66 L C 2.405 179.206 176.870 -0.115 0.000 1.094 66 L CA 1.719 56.438 54.840 -0.201 0.000 0.763 66 L CB -1.057 40.951 42.059 -0.084 0.000 0.908 66 L HN 0.226 nan 8.230 nan 0.000 0.437 67 K N -0.850 119.491 120.400 -0.099 0.000 2.032 67 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 67 K C 1.994 178.512 176.600 -0.137 0.000 1.048 67 K CA 1.503 57.741 56.287 -0.082 0.000 0.927 67 K CB -0.616 31.837 32.500 -0.079 0.000 0.712 67 K HN 0.456 nan 8.250 nan 0.000 0.441 68 G N -0.155 108.502 108.800 -0.238 0.000 2.442 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 68 G C 1.575 176.367 174.900 -0.181 0.000 1.141 68 G CA 1.032 45.999 45.100 -0.221 0.000 0.763 68 G HN 0.331 nan 8.290 nan 0.000 0.554 69 S N 0.420 115.999 115.700 -0.202 0.000 2.348 69 S HA -0.096 4.374 4.470 -0.000 0.000 0.219 69 S C 2.865 177.357 174.600 -0.180 0.000 1.033 69 S CA 1.563 59.685 58.200 -0.128 0.000 0.974 69 S CB -0.363 62.815 63.200 -0.036 0.000 0.868 69 S HN 0.622 nan 8.310 nan 0.000 0.459 70 S N 2.340 117.980 115.700 -0.100 0.000 2.359 70 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 70 S C 2.077 176.537 174.600 -0.235 0.000 1.035 70 S CA 1.285 59.317 58.200 -0.280 0.000 1.018 70 S CB -0.945 62.262 63.200 0.012 0.000 0.876 70 S HN 0.540 nan 8.310 nan 0.000 0.448 71 A N 2.380 125.120 122.820 -0.133 0.000 1.908 71 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 71 A C 2.568 180.073 177.584 -0.132 0.000 1.181 71 A CA 2.007 53.980 52.037 -0.106 0.000 0.627 71 A CB -1.550 17.410 19.000 -0.066 0.000 0.818 71 A HN 0.982 nan 8.150 nan 0.000 0.445 72 A N -0.737 121.998 122.820 -0.142 0.000 2.019 72 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 72 A C 1.922 179.414 177.584 -0.153 0.000 1.164 72 A CA 1.316 53.280 52.037 -0.120 0.000 0.644 72 A CB -0.440 18.502 19.000 -0.096 0.000 0.805 72 A HN 0.474 nan 8.150 nan 0.000 0.449 73 L N -1.463 119.614 121.223 -0.243 0.000 2.592 73 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 73 L C 1.610 178.300 176.870 -0.300 0.000 1.127 73 L CA 0.481 55.147 54.840 -0.291 0.000 0.884 73 L CB -0.101 41.686 42.059 -0.454 0.000 1.065 73 L HN 0.557 nan 8.230 nan 0.000 0.457 74 G N 0.816 109.466 108.800 -0.251 0.000 2.143 74 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 74 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 74 G C 0.283 175.028 174.900 -0.259 0.000 0.991 74 G CA -0.189 44.765 45.100 -0.244 0.000 0.689 74 G HN 0.279 nan 8.290 nan 0.000 0.522 75 L N 1.221 122.287 121.223 -0.262 0.000 2.399 75 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 75 L C 2.031 178.854 176.870 -0.078 0.000 1.236 75 L CA 0.247 54.973 54.840 -0.190 0.000 1.144 75 L CB 0.135 42.047 42.059 -0.245 0.000 1.379 75 L HN 0.575 nan 8.230 nan 0.000 0.414 76 Q N 0.347 120.111 119.800 -0.060 0.000 2.311 76 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 76 Q C 1.681 177.734 176.000 0.089 0.000 0.954 76 Q CA 0.626 56.432 55.803 0.005 0.000 0.885 76 Q CB 0.082 28.809 28.738 -0.018 0.000 0.963 76 Q HN 0.533 nan 8.270 nan 0.000 0.471 77 R N 0.665 121.214 120.500 0.082 0.000 2.062 77 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 77 R C 2.285 178.744 176.300 0.264 0.000 1.125 77 R CA 1.278 57.469 56.100 0.152 0.000 0.966 77 R CB -0.188 30.166 30.300 0.090 0.000 0.861 77 R HN 0.257 nan 8.270 nan 0.000 0.433 78 I N 0.820 121.521 120.570 0.219 0.000 2.208 78 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 78 I C 2.587 178.841 176.117 0.229 0.000 1.097 78 I CA 1.386 62.844 61.300 0.263 0.000 1.363 78 I CB -0.426 37.754 38.000 0.300 0.000 1.051 78 I HN 0.215 nan 8.210 nan 0.000 0.413 79 A N 0.039 122.961 122.820 0.171 0.000 1.902 79 A HA -0.277 4.042 4.320 -0.000 0.000 0.217 79 A C 2.104 179.787 177.584 0.165 0.000 1.181 79 A CA 1.630 53.742 52.037 0.125 0.000 0.623 79 A CB -1.192 17.850 19.000 0.069 0.000 0.818 79 A HN 0.669 nan 8.150 nan 0.000 0.443 80 W N 0.670 122.006 121.300 0.060 0.000 2.355 80 W HA -0.183 4.476 4.660 -0.000 0.000 0.309 80 W C 1.994 178.588 176.519 0.125 0.000 1.206 80 W CA 2.382 59.774 57.345 0.078 0.000 1.284 80 W CB -0.367 29.133 29.460 0.066 0.000 1.145 80 W HN 0.103 nan 8.180 nan 0.000 0.502 81 V N 0.404 120.509 119.914 0.319 0.000 2.332 81 V HA -0.401 3.719 4.120 -0.000 0.000 0.248 81 V C 2.356 178.436 176.094 -0.023 0.000 1.055 81 V CA 1.966 64.354 62.300 0.147 0.000 1.038 81 V CB -1.486 30.519 31.823 0.304 0.000 0.651 81 V HN 0.390 nan 8.190 nan 0.000 0.450 82 C N -0.114 119.210 119.300 0.040 0.000 2.413 82 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 82 C C 2.813 177.771 174.990 -0.053 0.000 1.248 82 C CA 1.501 60.528 59.018 0.014 0.000 1.742 82 C CB -0.908 26.861 27.740 0.048 0.000 2.017 82 C HN 0.735 nan 8.230 nan 0.000 0.481 83 E N 0.546 120.685 120.200 -0.101 0.000 2.110 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 83 E C 2.413 178.896 176.600 -0.194 0.000 0.988 83 E CA 1.060 57.381 56.400 -0.132 0.000 0.804 83 E CB -0.031 29.578 29.700 -0.150 0.000 0.745 83 E HN 0.470 nan 8.360 nan 0.000 0.458 84 R N 0.294 120.599 120.500 -0.326 0.000 2.075 84 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 84 R C 2.496 178.715 176.300 -0.136 0.000 1.126 84 R CA 1.186 57.133 56.100 -0.255 0.000 0.963 84 R CB -0.674 29.470 30.300 -0.261 0.000 0.858 84 R HN 0.365 nan 8.270 nan 0.000 0.435 85 I N 1.537 122.017 120.570 -0.149 0.000 2.194 85 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 85 I C 2.583 178.664 176.117 -0.060 0.000 1.093 85 I CA 1.528 62.760 61.300 -0.114 0.000 1.355 85 I CB -0.294 37.651 38.000 -0.091 0.000 1.046 85 I HN 0.247 nan 8.210 nan 0.000 0.413 86 Q N 0.264 120.038 119.800 -0.043 0.000 2.096 86 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 86 Q C 1.931 177.913 176.000 -0.031 0.000 0.982 86 Q CA 1.961 57.752 55.803 -0.021 0.000 0.850 86 Q CB -0.254 28.485 28.738 0.003 0.000 0.901 86 Q HN 0.547 nan 8.270 nan 0.000 0.422 87 N N 0.121 118.800 118.700 -0.036 0.000 2.216 87 N HA -0.071 4.668 4.740 -0.000 0.000 0.183 87 N C 1.635 177.143 175.510 -0.004 0.000 1.017 87 N CA 0.645 53.682 53.050 -0.021 0.000 0.861 87 N CB 0.035 38.512 38.487 -0.017 0.000 0.986 87 N HN 0.105 nan 8.380 nan 0.000 0.428 88 L N -0.330 120.903 121.223 0.015 0.000 2.046 88 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 88 L C 2.368 179.235 176.870 -0.005 0.000 1.077 88 L CA 1.271 56.160 54.840 0.082 0.000 0.747 88 L CB -0.724 41.382 42.059 0.079 0.000 0.896 88 L HN 0.279 nan 8.230 nan 0.000 0.432 89 G N -0.546 108.229 108.800 -0.042 0.000 2.471 89 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 89 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 89 G C 1.658 176.472 174.900 -0.142 0.000 1.125 89 G CA 0.217 45.268 45.100 -0.081 0.000 0.775 89 G HN 0.310 nan 8.290 nan 0.000 0.548 90 R N -0.206 120.216 120.500 -0.130 0.000 2.334 90 R HA 0.206 4.546 4.340 -0.000 0.000 0.216 90 R C 0.515 176.689 176.300 -0.210 0.000 0.905 90 R CA -0.061 55.958 56.100 -0.136 0.000 1.064 90 R CB 0.109 30.364 30.300 -0.075 0.000 1.046 90 R HN 0.187 nan 8.270 nan 0.000 0.508 91 K N -0.262 119.928 120.400 -0.350 0.000 3.117 91 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 91 K C 0.436 176.974 176.600 -0.104 0.000 1.098 91 K CA 0.596 56.542 56.287 -0.569 0.000 0.785 91 K CB -0.738 31.267 32.500 -0.826 0.000 1.242 91 K HN 0.177 nan 8.250 nan 0.000 0.491 92 M N -0.064 119.528 119.600 -0.013 0.000 2.509 92 M HA 0.106 4.585 4.480 -0.000 0.000 0.250 92 M C 0.255 176.616 176.300 0.102 0.000 1.132 92 M CA 1.092 56.420 55.300 0.046 0.000 1.080 92 M CB -0.071 32.539 32.600 0.017 0.000 1.408 92 M HN 0.164 nan 8.290 nan 0.000 0.484 93 E N 0.162 120.453 120.200 0.152 0.000 2.343 93 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 93 E C -0.202 176.537 176.600 0.232 0.000 0.895 93 E CA -0.362 56.118 56.400 0.134 0.000 0.767 93 E CB 1.557 31.327 29.700 0.117 0.000 1.248 93 E HN 0.275 nan 8.360 nan 0.000 0.440 94 H N 1.055 120.167 119.070 0.071 0.000 2.750 94 H HA 0.354 4.910 4.556 -0.000 0.000 0.239 94 H C -1.032 173.963 175.328 -0.555 0.000 1.210 94 H CA -0.374 55.534 56.048 -0.234 0.000 0.936 94 H CB -0.159 29.359 29.762 -0.407 0.000 2.074 94 H HN 0.234 nan 8.280 nan 0.000 0.622 95 F N 0.958 120.938 119.950 0.049 0.000 2.613 95 F HA 0.572 5.099 4.527 -0.000 0.000 0.310 95 F C -1.186 174.720 175.800 0.176 0.000 1.085 95 F CA -1.259 56.788 58.000 0.079 0.000 0.945 95 F CB 2.478 41.479 39.000 0.002 0.000 1.298 95 F HN 0.062 nan 8.300 nan 0.000 0.455 96 F N 3.117 123.203 119.950 0.227 0.000 2.604 96 F HA 0.659 5.185 4.527 -0.000 0.000 0.316 96 F C -2.854 173.039 175.800 0.155 0.000 1.136 96 F CA -2.228 55.866 58.000 0.158 0.000 0.989 96 F CB 1.779 40.836 39.000 0.095 0.000 1.258 96 F HN 0.168 nan 8.300 nan 0.000 0.451 97 P HA 0.190 nan 4.420 nan 0.000 0.272 97 P C -1.213 176.026 177.300 -0.102 0.000 1.230 97 P CA -0.198 62.746 63.100 -0.260 0.000 0.788 97 P CB 0.485 31.995 31.700 -0.317 0.000 0.949 98 N N 0.050 118.750 118.700 -0.001 0.000 2.413 98 N HA 0.125 4.864 4.740 -0.000 0.000 0.266 98 N C 0.805 176.347 175.510 0.055 0.000 1.238 98 N CA -0.418 52.674 53.050 0.070 0.000 0.972 98 N CB 0.456 38.978 38.487 0.058 0.000 1.210 98 N HN 0.229 nan 8.380 nan 0.000 0.547 99 K N -0.930 119.520 120.400 0.083 0.000 2.057 99 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 99 K C 1.237 177.860 176.600 0.038 0.000 1.049 99 K CA 1.590 57.923 56.287 0.078 0.000 0.931 99 K CB -0.320 32.227 32.500 0.077 0.000 0.714 99 K HN 0.669 nan 8.250 nan 0.000 0.440 100 T N 0.918 115.487 114.554 0.025 0.000 2.746 100 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 100 T C 1.374 176.068 174.700 -0.009 0.000 1.039 100 T CA 1.464 63.569 62.100 0.009 0.000 1.142 100 T CB -0.128 68.744 68.868 0.008 0.000 0.866 100 T HN 0.373 nan 8.240 nan 0.000 0.444 101 E N 0.461 120.649 120.200 -0.019 0.000 2.031 101 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 101 E C 2.081 178.644 176.600 -0.061 0.000 0.994 101 E CA 0.809 57.182 56.400 -0.044 0.000 0.800 101 E CB -0.143 29.523 29.700 -0.056 0.000 0.752 101 E HN 0.181 nan 8.360 nan 0.000 0.447 102 L N 0.490 121.679 121.223 -0.057 0.000 2.056 102 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 102 L C 2.600 179.441 176.870 -0.049 0.000 1.078 102 L CA 1.338 56.135 54.840 -0.072 0.000 0.749 102 L CB -1.080 40.964 42.059 -0.025 0.000 0.901 102 L HN 0.181 nan 8.230 nan 0.000 0.433 103 V N -2.389 117.516 119.914 -0.014 0.000 2.970 103 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 103 V C 2.041 178.122 176.094 -0.023 0.000 1.100 103 V CA 1.403 63.698 62.300 -0.008 0.000 1.122 103 V CB -0.702 31.128 31.823 0.011 0.000 0.721 103 V HN 0.361 nan 8.190 nan 0.000 0.483 104 N N 1.674 120.355 118.700 -0.032 0.000 2.512 104 N HA -0.072 4.667 4.740 -0.000 0.000 0.183 104 N C 1.825 177.305 175.510 -0.049 0.000 1.073 104 N CA 1.728 54.757 53.050 -0.035 0.000 0.911 104 N CB -0.319 38.147 38.487 -0.034 0.000 0.964 104 N HN 0.877 nan 8.380 nan 0.000 0.447 105 T N -2.371 112.141 114.554 -0.070 0.000 3.129 105 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 105 T C 0.854 175.511 174.700 -0.072 0.000 1.117 105 T CA -0.182 61.865 62.100 -0.088 0.000 1.034 105 T CB -0.116 68.665 68.868 -0.144 0.000 0.968 105 T HN -0.018 nan 8.240 nan 0.000 0.526 106 L N 2.994 124.187 121.223 -0.050 0.000 2.490 106 L HA 0.119 4.458 4.340 -0.000 0.000 0.274 106 L C 2.064 178.921 176.870 -0.023 0.000 1.201 106 L CA -0.218 54.603 54.840 -0.032 0.000 0.869 106 L CB 0.620 42.671 42.059 -0.012 0.000 1.123 106 L HN 0.375 nan 8.230 nan 0.000 0.484 107 S N 0.513 116.204 115.700 -0.016 0.000 2.382 107 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 107 S C 0.545 175.147 174.600 0.003 0.000 1.027 107 S CA 0.852 59.048 58.200 -0.006 0.000 0.991 107 S CB -0.043 63.160 63.200 0.006 0.000 0.823 107 S HN 0.742 nan 8.310 nan 0.000 0.469 108 D N 0.367 120.773 120.400 0.010 0.000 2.375 108 D HA 0.343 4.982 4.640 -0.000 0.000 0.259 108 D C 0.234 176.541 176.300 0.012 0.000 1.235 108 D CA -0.446 53.562 54.000 0.013 0.000 0.924 108 D CB 1.199 42.013 40.800 0.023 0.000 1.143 108 D HN 0.109 nan 8.370 nan 0.000 0.529 109 K N 1.135 121.539 120.400 0.006 0.000 2.362 109 K HA -0.106 4.214 4.320 -0.000 0.000 0.200 109 K C 1.655 178.261 176.600 0.010 0.000 1.046 109 K CA 1.075 57.365 56.287 0.005 0.000 0.952 109 K CB 0.252 32.752 32.500 -0.000 0.000 0.753 109 K HN 0.402 nan 8.250 nan 0.000 0.466 110 S N 0.992 116.698 115.700 0.011 0.000 2.419 110 S HA -0.203 4.266 4.470 -0.000 0.000 0.235 110 S C 1.854 176.463 174.600 0.016 0.000 1.019 110 S CA 1.045 59.253 58.200 0.012 0.000 0.982 110 S CB -0.514 62.692 63.200 0.011 0.000 0.789 110 S HN 0.445 nan 8.310 nan 0.000 0.490 111 I N 0.101 120.684 120.570 0.021 0.000 2.800 111 I HA -0.120 4.050 4.170 -0.000 0.000 0.266 111 I C 1.633 177.763 176.117 0.023 0.000 1.249 111 I CA 1.112 62.428 61.300 0.025 0.000 1.458 111 I CB -0.082 37.937 38.000 0.032 0.000 1.093 111 I HN 0.298 nan 8.210 nan 0.000 0.466 112 I N 0.299 120.881 120.570 0.020 0.000 3.228 112 I HA -0.042 4.128 4.170 -0.000 0.000 0.279 112 I C 0.739 176.865 176.117 0.016 0.000 1.221 112 I CA 0.312 61.624 61.300 0.019 0.000 1.458 112 I CB -0.309 37.701 38.000 0.018 0.000 1.105 112 I HN 0.148 nan 8.210 nan 0.000 0.445 113 N N 1.068 119.776 118.700 0.014 0.000 2.412 113 N HA 0.261 5.001 4.740 -0.000 0.000 0.258 113 N C 0.991 176.509 175.510 0.013 0.000 1.236 113 N CA 0.819 53.876 53.050 0.012 0.000 0.882 113 N CB 0.180 38.673 38.487 0.010 0.000 1.066 113 N HN 0.328 nan 8.380 nan 0.000 0.465 114 G N 1.445 110.252 108.800 0.012 0.000 2.137 114 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.237 114 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.237 114 G C -0.065 174.843 174.900 0.014 0.000 1.002 114 G CA 0.433 45.541 45.100 0.012 0.000 0.702 114 G HN 0.697 nan 8.290 nan 0.000 0.515 115 I N -3.198 117.381 120.570 0.015 0.000 2.722 115 I HA 0.653 4.822 4.170 -0.000 0.000 0.295 115 I C -0.613 175.515 176.117 0.018 0.000 1.161 115 I CA -1.657 59.653 61.300 0.017 0.000 1.032 115 I CB 2.024 40.036 38.000 0.019 0.000 1.244 115 I HN -0.017 nan 8.210 nan 0.000 0.421 116 N N 5.141 123.853 118.700 0.019 0.000 2.411 116 N HA 0.294 5.034 4.740 -0.000 0.000 0.259 116 N C 0.746 176.271 175.510 0.024 0.000 1.103 116 N CA -0.612 52.450 53.050 0.020 0.000 0.954 116 N CB 0.931 39.429 38.487 0.019 0.000 1.085 116 N HN 0.833 nan 8.380 nan 0.000 0.485 117 I N -0.798 119.788 120.570 0.026 0.000 2.916 117 I HA 0.067 4.236 4.170 -0.000 0.000 0.267 117 I C -0.117 176.020 176.117 0.033 0.000 1.263 117 I CA 0.973 62.292 61.300 0.032 0.000 1.471 117 I CB 0.028 38.048 38.000 0.033 0.000 1.089 117 I HN 0.233 nan 8.210 nan 0.000 0.468 118 D N 1.092 121.509 120.400 0.028 0.000 2.369 118 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 118 D C 1.755 178.069 176.300 0.023 0.000 1.077 118 D CA 0.297 54.313 54.000 0.026 0.000 0.842 118 D CB 0.343 41.157 40.800 0.024 0.000 0.947 118 D HN 0.496 nan 8.370 nan 0.000 0.509 119 E N 1.137 121.352 120.200 0.025 0.000 2.114 119 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 119 E C 0.566 177.180 176.600 0.025 0.000 1.008 119 E CA 1.404 57.818 56.400 0.024 0.000 0.810 119 E CB 0.209 29.924 29.700 0.026 0.000 0.739 119 E HN 0.009 nan 8.360 nan 0.000 0.456 120 D N 0.760 121.176 120.400 0.027 0.000 2.325 120 D HA 0.022 4.662 4.640 -0.000 0.000 0.225 120 D C -0.594 175.710 176.300 0.007 0.000 1.096 120 D CA 0.088 54.104 54.000 0.026 0.000 0.844 120 D CB -0.153 40.672 40.800 0.042 0.000 0.925 120 D HN 0.172 nan 8.370 nan 0.000 0.513 121 D N 1.701 122.105 120.400 0.006 0.000 2.443 121 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 121 D C 0.709 177.006 176.300 -0.005 0.000 1.136 121 D CA 0.703 54.701 54.000 -0.003 0.000 0.879 121 D CB 1.218 42.022 40.800 0.006 0.000 1.195 121 D HN -0.002 nan 8.370 nan 0.000 0.443 122 E N 0.880 121.071 120.200 -0.016 0.000 2.336 122 E HA 0.333 4.683 4.350 -0.000 0.000 0.267 122 E C -0.211 176.381 176.600 -0.014 0.000 0.906 122 E CA -0.686 55.707 56.400 -0.012 0.000 0.781 122 E CB 2.225 31.915 29.700 -0.017 0.000 1.261 122 E HN 0.557 nan 8.360 nan 0.000 0.436 123 E N 1.078 121.273 120.200 -0.009 0.000 2.339 123 E HA 0.720 5.070 4.350 -0.000 0.000 0.262 123 E C -0.128 176.466 176.600 -0.010 0.000 0.934 123 E CA -0.817 55.578 56.400 -0.009 0.000 0.802 123 E CB 1.811 31.510 29.700 -0.003 0.000 1.275 123 E HN 0.443 nan 8.360 nan 0.000 0.427 124 I N -3.639 116.925 120.570 -0.011 0.000 3.436 124 I HA 0.946 5.116 4.170 -0.000 0.000 0.300 124 I C -0.440 175.672 176.117 -0.007 0.000 1.131 124 I CA -0.938 60.356 61.300 -0.010 0.000 1.001 124 I CB 1.601 39.593 38.000 -0.012 0.000 1.305 124 I HN 0.913 nan 8.210 nan 0.000 0.494 133 E N 2.164 122.381 120.200 0.029 0.000 2.070 133 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 133 E C 0.904 177.584 176.600 0.133 0.000 1.004 133 E CA 1.097 57.538 56.400 0.068 0.000 0.805 133 E CB 0.236 29.992 29.700 0.093 0.000 0.744 133 E HN 0.345 nan 8.360 nan 0.000 0.451 134 N N 0.283 119.060 118.700 0.128 0.000 2.348 134 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 134 N C 1.763 177.355 175.510 0.136 0.000 1.019 134 N CA 0.856 54.015 53.050 0.182 0.000 0.880 134 N CB -0.343 38.196 38.487 0.086 0.000 0.965 134 N HN 0.020 nan 8.380 nan 0.000 0.437 135 S N 1.023 116.749 115.700 0.043 0.000 2.370 135 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 135 S C 1.988 176.559 174.600 -0.049 0.000 1.033 135 S CA 0.785 58.982 58.200 -0.004 0.000 1.011 135 S CB -0.250 62.935 63.200 -0.025 0.000 0.852 135 S HN 0.334 nan 8.310 nan 0.000 0.457 136 I N 0.078 120.564 120.570 -0.140 0.000 2.118 136 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 136 I C 2.096 178.031 176.117 -0.302 0.000 1.070 136 I CA 1.706 62.823 61.300 -0.305 0.000 1.327 136 I CB -0.667 36.995 38.000 -0.564 0.000 1.034 136 I HN 0.281 nan 8.210 nan 0.000 0.405 137 Y N 0.706 120.983 120.300 -0.039 0.000 2.263 137 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 137 Y C 2.435 178.311 175.900 -0.040 0.000 1.130 137 Y CA 0.976 59.057 58.100 -0.032 0.000 1.179 137 Y CB -0.656 37.787 38.460 -0.029 0.000 0.998 137 Y HN 0.046 nan 8.280 nan 0.000 0.532 138 L N -0.563 120.723 121.223 0.105 0.000 2.046 138 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 138 L C 2.188 179.058 176.870 -0.000 0.000 1.077 138 L CA 1.352 56.216 54.840 0.040 0.000 0.747 138 L CB -0.570 41.506 42.059 0.028 0.000 0.896 138 L HN 0.240 nan 8.230 nan 0.000 0.432 139 I N -0.484 120.079 120.570 -0.013 0.000 2.315 139 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 139 I C 2.343 178.444 176.117 -0.027 0.000 1.117 139 I CA 1.280 62.566 61.300 -0.024 0.000 1.404 139 I CB -0.149 37.832 38.000 -0.031 0.000 1.071 139 I HN 0.224 nan 8.210 nan 0.000 0.419 140 L N 0.131 121.339 121.223 -0.026 0.000 2.109 140 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 140 L C 2.458 179.251 176.870 -0.127 0.000 1.086 140 L CA 1.229 56.056 54.840 -0.021 0.000 0.760 140 L CB -0.339 41.737 42.059 0.029 0.000 0.910 140 L HN 0.186 nan 8.230 nan 0.000 0.437 141 I N -0.073 120.437 120.570 -0.099 0.000 2.286 141 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 141 I C 2.790 178.808 176.117 -0.164 0.000 1.115 141 I CA 1.091 62.300 61.300 -0.152 0.000 1.392 141 I CB -0.409 37.550 38.000 -0.069 0.000 1.065 141 I HN 0.197 nan 8.210 nan 0.000 0.418 142 A N 0.743 123.501 122.820 -0.103 0.000 1.908 142 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 142 A C 2.389 179.906 177.584 -0.112 0.000 1.181 142 A CA 2.057 54.040 52.037 -0.090 0.000 0.627 142 A CB -0.552 18.419 19.000 -0.049 0.000 0.818 142 A HN 0.374 nan 8.150 nan 0.000 0.445 143 K N -0.416 119.920 120.400 -0.107 0.000 2.097 143 K HA -0.053 4.266 4.320 -0.000 0.000 0.206 143 K C 2.077 178.554 176.600 -0.204 0.000 1.049 143 K CA 1.183 57.430 56.287 -0.068 0.000 0.933 143 K CB -0.300 32.225 32.500 0.042 0.000 0.717 143 K HN 0.370 nan 8.250 nan 0.000 0.442 144 A N 1.155 123.650 122.820 -0.542 0.000 1.929 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 144 A C 1.990 179.357 177.584 -0.361 0.000 1.176 144 A CA 1.026 52.536 52.037 -0.879 0.000 0.628 144 A CB -0.514 17.762 19.000 -1.206 0.000 0.816 144 A HN 0.381 nan 8.150 nan 0.000 0.444 145 L N 0.633 121.689 121.223 -0.279 0.000 2.012 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 145 L C 1.791 178.499 176.870 -0.270 0.000 1.073 145 L CA 2.289 56.974 54.840 -0.260 0.000 0.748 145 L CB -0.885 41.059 42.059 -0.192 0.000 0.891 145 L HN 0.324 nan 8.230 nan 0.000 0.431 146 N N -0.393 118.210 118.700 -0.163 0.000 2.149 146 N HA -0.238 4.501 4.740 -0.000 0.000 0.188 146 N C 1.859 177.338 175.510 -0.051 0.000 1.019 146 N CA 1.434 54.426 53.050 -0.097 0.000 0.857 146 N CB -0.295 38.172 38.487 -0.034 0.000 0.997 146 N HN 0.486 nan 8.380 nan 0.000 0.426 147 Q N 0.892 120.698 119.800 0.009 0.000 2.084 147 Q HA 0.045 4.384 4.340 -0.000 0.000 0.202 147 Q C 1.898 177.941 176.000 0.072 0.000 0.978 147 Q CA 1.501 57.381 55.803 0.127 0.000 0.844 147 Q CB -0.381 28.565 28.738 0.347 0.000 0.898 147 Q HN 0.186 nan 8.270 nan 0.000 0.426 148 S N 0.002 115.677 115.700 -0.042 0.000 2.383 148 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 148 S C 1.817 176.332 174.600 -0.143 0.000 1.030 148 S CA 1.320 59.472 58.200 -0.080 0.000 1.002 148 S CB -0.219 62.812 63.200 -0.281 0.000 0.829 148 S HN 0.393 nan 8.310 nan 0.000 0.467 149 R N 0.284 120.599 120.500 -0.308 0.000 2.092 149 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 149 R C 2.321 178.688 176.300 0.112 0.000 1.119 149 R CA 1.057 57.073 56.100 -0.139 0.000 0.970 149 R CB -0.435 29.773 30.300 -0.154 0.000 0.864 149 R HN 0.295 nan 8.270 nan 0.000 0.440 150 L N 1.308 122.575 121.223 0.073 0.000 2.027 150 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 150 L C 1.855 178.810 176.870 0.141 0.000 1.074 150 L CA 1.870 56.770 54.840 0.099 0.000 0.745 150 L CB -0.323 41.784 42.059 0.079 0.000 0.898 150 L HN 0.013 nan 8.230 nan 0.000 0.433 151 E N -0.586 119.718 120.200 0.174 0.000 2.160 151 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 151 E C 2.091 178.862 176.600 0.286 0.000 0.991 151 E CA 1.284 57.807 56.400 0.205 0.000 0.810 151 E CB -0.548 29.290 29.700 0.230 0.000 0.742 151 E HN 0.537 nan 8.360 nan 0.000 0.466 152 F N 2.143 122.209 119.950 0.193 0.000 2.075 152 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 152 F C 2.367 178.270 175.800 0.172 0.000 1.113 152 F CA 1.611 59.762 58.000 0.252 0.000 1.218 152 F CB -0.286 38.954 39.000 0.399 0.000 0.984 152 F HN -0.120 nan 8.300 nan 0.000 0.472 153 K N 0.336 120.758 120.400 0.037 0.000 2.032 153 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 153 K C 2.203 178.778 176.600 -0.041 0.000 1.048 153 K CA 1.988 58.229 56.287 -0.075 0.000 0.927 153 K CB -0.413 32.097 32.500 0.017 0.000 0.712 153 K HN 0.383 nan 8.250 nan 0.000 0.441 154 L N 0.221 121.460 121.223 0.027 0.000 2.083 154 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 154 L C 2.634 179.518 176.870 0.024 0.000 1.083 154 L CA 1.167 56.026 54.840 0.032 0.000 0.752 154 L CB -0.635 41.456 42.059 0.052 0.000 0.899 154 L HN 0.306 nan 8.230 nan 0.000 0.433 155 A N 0.316 123.154 122.820 0.030 0.000 1.902 155 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 155 A C 2.400 179.978 177.584 -0.009 0.000 1.181 155 A CA 1.439 53.489 52.037 0.022 0.000 0.623 155 A CB -0.459 18.592 19.000 0.085 0.000 0.818 155 A HN 0.310 nan 8.150 nan 0.000 0.443 156 R N -0.609 119.835 120.500 -0.092 0.000 2.096 156 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 156 R C 1.992 178.281 176.300 -0.017 0.000 1.127 156 R CA 1.602 57.638 56.100 -0.107 0.000 0.968 156 R CB -0.495 29.649 30.300 -0.259 0.000 0.861 156 R HN 0.585 nan 8.270 nan 0.000 0.440 157 I N 0.810 121.374 120.570 -0.009 0.000 2.142 157 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 157 I C 2.320 178.480 176.117 0.072 0.000 1.078 157 I CA 1.275 62.591 61.300 0.028 0.000 1.343 157 I CB -0.258 37.756 38.000 0.024 0.000 1.046 157 I HN 0.159 nan 8.210 nan 0.000 0.405 158 E N 0.811 121.059 120.200 0.079 0.000 2.051 158 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 158 E C 2.374 179.090 176.600 0.194 0.000 0.991 158 E CA 1.270 57.750 56.400 0.132 0.000 0.799 158 E CB -0.386 29.386 29.700 0.121 0.000 0.748 158 E HN 0.492 nan 8.360 nan 0.000 0.449 159 L N 1.017 122.340 121.223 0.166 0.000 2.042 159 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 159 L C 2.636 179.728 176.870 0.371 0.000 1.076 159 L CA 1.025 56.032 54.840 0.278 0.000 0.749 159 L CB -0.403 41.786 42.059 0.216 0.000 0.893 159 L HN 0.022 nan 8.230 nan 0.000 0.432 160 S N 0.184 116.019 115.700 0.225 0.000 2.359 160 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 160 S C 1.868 176.576 174.600 0.179 0.000 1.035 160 S CA 1.911 60.224 58.200 0.189 0.000 1.018 160 S CB -0.221 63.038 63.200 0.098 0.000 0.876 160 S HN 0.513 nan 8.310 nan 0.000 0.448 161 K N 0.284 120.776 120.400 0.153 0.000 2.097 161 K HA -0.152 4.167 4.320 -0.000 0.000 0.206 161 K C 2.019 178.682 176.600 0.105 0.000 1.049 161 K CA 1.557 57.910 56.287 0.109 0.000 0.933 161 K CB -0.552 32.005 32.500 0.097 0.000 0.717 161 K HN 0.399 nan 8.250 nan 0.000 0.442 162 Y N 0.663 120.993 120.300 0.050 0.000 2.200 162 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 162 Y C 1.162 176.965 175.900 -0.160 0.000 1.137 162 Y CA 1.276 59.334 58.100 -0.070 0.000 1.163 162 Y CB 0.000 38.429 38.460 -0.052 0.000 0.988 162 Y HN 0.020 nan 8.280 nan 0.000 0.518 163 Y N 0.783 121.156 120.300 0.121 0.000 2.490 163 Y HA 0.098 4.648 4.550 -0.000 0.000 0.281 163 Y C 0.597 176.479 175.900 -0.030 0.000 1.174 163 Y CA 0.237 58.353 58.100 0.028 0.000 1.295 163 Y CB -0.358 38.180 38.460 0.130 0.000 1.062 163 Y HN 0.149 nan 8.280 nan 0.000 0.522 164 N N 0.679 119.422 118.700 0.071 0.000 2.735 164 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 164 N C -0.172 175.380 175.510 0.069 0.000 1.083 164 N CA 1.540 54.613 53.050 0.039 0.000 0.703 164 N CB -1.335 37.148 38.487 -0.007 0.000 1.005 164 N HN 0.356 nan 8.380 nan 0.000 0.550 165 T N -0.733 113.884 114.554 0.106 0.000 2.942 165 T HA 0.317 4.666 4.350 -0.000 0.000 0.327 165 T C -1.223 173.520 174.700 0.072 0.000 1.360 165 T CA -0.699 61.446 62.100 0.076 0.000 1.055 165 T CB 0.828 69.737 68.868 0.067 0.000 1.261 165 T HN 0.094 nan 8.240 nan 0.000 0.485 166 N N 3.284 122.009 118.700 0.043 0.000 2.406 166 N HA 0.448 5.188 4.740 -0.000 0.000 0.265 166 N C -0.310 175.211 175.510 0.018 0.000 1.203 166 N CA 0.114 53.182 53.050 0.030 0.000 0.945 166 N CB 0.108 38.607 38.487 0.019 0.000 1.165 166 N HN 0.440 nan 8.380 nan 0.000 0.485 167 L N 0.000 121.233 121.223 0.017 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 167 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502