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 3gys_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTS 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.086 176.094 -0.013 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 L N 1.092 122.309 121.223 -0.011 0.000 3.092 2 L HA -0.166 4.173 4.340 -0.000 0.000 0.617 2 L C 0.944 177.801 176.870 -0.022 0.000 1.006 2 L CA 0.771 55.602 54.840 -0.014 0.000 1.302 2 L CB -1.092 40.965 42.059 -0.003 0.000 1.573 2 L HN 0.726 nan 8.230 nan 0.000 0.771 3 S N 1.598 117.282 115.700 -0.027 0.000 2.625 3 S HA 0.580 5.050 4.470 -0.000 0.000 0.258 3 S C 1.337 175.917 174.600 -0.032 0.000 1.256 3 S CA -0.092 58.091 58.200 -0.027 0.000 0.983 3 S CB 1.317 64.501 63.200 -0.028 0.000 1.032 3 S HN 0.705 nan 8.310 nan 0.000 0.572 4 A N 0.258 123.060 122.820 -0.030 0.000 1.968 4 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 4 A C 2.343 179.903 177.584 -0.039 0.000 1.169 4 A CA 1.358 53.375 52.037 -0.033 0.000 0.638 4 A CB -1.666 17.318 19.000 -0.028 0.000 0.812 4 A HN 1.162 nan 8.150 nan 0.000 0.446 5 A N 0.564 123.363 122.820 -0.036 0.000 1.845 5 A HA -0.209 4.110 4.320 -0.000 0.000 0.215 5 A C 1.788 179.341 177.584 -0.051 0.000 1.195 5 A CA 1.881 53.895 52.037 -0.039 0.000 0.616 5 A CB -0.816 18.163 19.000 -0.034 0.000 0.832 5 A HN 0.431 nan 8.150 nan 0.000 0.443 6 D N 0.040 120.409 120.400 -0.053 0.000 2.192 6 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 6 D C 1.916 178.156 176.300 -0.100 0.000 1.007 6 D CA 1.962 55.922 54.000 -0.068 0.000 0.859 6 D CB -0.386 40.383 40.800 -0.052 0.000 0.936 6 D HN 0.583 nan 8.370 nan 0.000 0.447 7 K N 0.491 120.835 120.400 -0.094 0.000 2.032 7 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 7 K C 2.374 178.900 176.600 -0.123 0.000 1.048 7 K CA 1.614 57.827 56.287 -0.125 0.000 0.927 7 K CB -0.279 32.165 32.500 -0.092 0.000 0.712 7 K HN 0.187 nan 8.250 nan 0.000 0.441 8 S N 1.061 116.711 115.700 -0.083 0.000 2.387 8 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 8 S C 1.702 176.266 174.600 -0.061 0.000 1.026 8 S CA 1.172 59.333 58.200 -0.065 0.000 0.972 8 S CB -0.547 62.627 63.200 -0.045 0.000 0.814 8 S HN 0.315 nan 8.310 nan 0.000 0.477 9 N N 1.184 119.845 118.700 -0.066 0.000 2.069 9 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 9 N C 1.683 177.152 175.510 -0.068 0.000 1.031 9 N CA 1.422 54.439 53.050 -0.055 0.000 0.852 9 N CB -0.384 38.068 38.487 -0.057 0.000 1.018 9 N HN 0.206 nan 8.380 nan 0.000 0.423 10 V N 1.765 121.592 119.914 -0.146 0.000 2.261 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 10 V C 2.111 178.135 176.094 -0.117 0.000 1.047 10 V CA 1.674 63.836 62.300 -0.230 0.000 1.015 10 V CB -0.364 31.109 31.823 -0.584 0.000 0.642 10 V HN 0.270 nan 8.190 nan 0.000 0.446 11 K N -0.129 120.199 120.400 -0.121 0.000 2.097 11 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 11 K C 2.264 178.884 176.600 0.033 0.000 1.049 11 K CA 1.356 57.621 56.287 -0.036 0.000 0.933 11 K CB -0.410 32.055 32.500 -0.058 0.000 0.717 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 0.858 123.683 122.820 0.008 0.000 1.883 12 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 12 A C 2.402 180.009 177.584 0.039 0.000 1.186 12 A CA 1.720 53.768 52.037 0.018 0.000 0.624 12 A CB -1.087 17.915 19.000 0.004 0.000 0.822 12 A HN 0.483 nan 8.150 nan 0.000 0.444 13 C N -2.306 117.034 119.300 0.067 0.000 2.486 13 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 13 C C 2.412 177.454 174.990 0.087 0.000 1.302 13 C CA 0.555 59.619 59.018 0.077 0.000 1.720 13 C CB -1.322 26.508 27.740 0.149 0.000 2.030 13 C HN 0.762 nan 8.230 nan 0.000 0.490 14 W N 0.864 122.134 121.300 -0.050 0.000 2.363 14 W HA -0.058 4.602 4.660 -0.001 0.000 0.296 14 W C 2.213 178.724 176.519 -0.013 0.000 1.212 14 W CA 1.386 58.720 57.345 -0.019 0.000 1.260 14 W CB -0.565 28.873 29.460 -0.037 0.000 1.131 14 W HN 0.521 nan 8.180 nan 0.000 0.530 15 G N 0.306 109.159 108.800 0.088 0.000 2.402 15 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 15 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 15 G C 1.562 176.432 174.900 -0.050 0.000 1.162 15 G CA 0.591 45.700 45.100 0.014 0.000 0.777 15 G HN 0.034 nan 8.290 nan 0.000 0.539 16 K N 0.143 120.500 120.400 -0.072 0.000 2.209 16 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 16 K C 2.325 178.794 176.600 -0.218 0.000 1.048 16 K CA 0.492 56.708 56.287 -0.119 0.000 0.940 16 K CB -0.201 32.221 32.500 -0.131 0.000 0.729 16 K HN 0.400 nan 8.250 nan 0.000 0.451 17 I N 0.234 120.623 120.570 -0.300 0.000 2.141 17 I HA -0.173 3.997 4.170 -0.000 0.000 0.236 17 I C 1.963 177.955 176.117 -0.208 0.000 1.071 17 I CA 1.098 62.220 61.300 -0.297 0.000 1.345 17 I CB -0.841 36.808 38.000 -0.584 0.000 1.066 17 I HN 0.275 nan 8.210 nan 0.000 0.406 18 G N 0.735 109.366 108.800 -0.282 0.000 2.700 18 G HA2 -0.540 3.420 3.960 -0.000 0.000 0.350 18 G HA3 -0.540 3.420 3.960 -0.000 0.000 0.350 18 G C 1.290 176.070 174.900 -0.199 0.000 1.250 18 G CA 1.538 46.532 45.100 -0.177 0.000 0.978 18 G HN 0.451 nan 8.290 nan 0.000 0.551 19 S N -0.467 115.116 115.700 -0.194 0.000 2.429 19 S HA -0.348 4.122 4.470 -0.000 0.000 0.251 19 S C 1.886 176.233 174.600 -0.421 0.000 1.104 19 S CA 2.543 60.559 58.200 -0.308 0.000 1.130 19 S CB -0.613 62.345 63.200 -0.403 0.000 1.000 19 S HN 0.712 nan 8.310 nan 0.000 0.449 20 H N 0.500 119.364 119.070 -0.344 0.000 2.539 20 H HA 0.360 4.915 4.556 -0.001 0.000 0.267 20 H C 2.236 177.060 175.328 -0.840 0.000 0.982 20 H CA 0.558 56.236 56.048 -0.618 0.000 1.146 20 H CB -0.485 28.782 29.762 -0.825 0.000 1.382 20 H HN 0.564 nan 8.280 nan 0.000 0.577 21 A N 1.435 124.002 122.820 -0.422 0.000 1.881 21 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 21 A C 2.775 180.255 177.584 -0.175 0.000 1.215 21 A CA 2.013 53.880 52.037 -0.283 0.000 0.648 21 A CB -1.340 17.577 19.000 -0.138 0.000 0.832 21 A HN 0.478 nan 8.150 nan 0.000 0.455 22 G N -0.448 108.265 108.800 -0.145 0.000 2.553 22 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 22 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 22 G C 1.346 176.203 174.900 -0.070 0.000 1.195 22 G CA 1.233 46.288 45.100 -0.074 0.000 0.779 22 G HN 0.713 nan 8.290 nan 0.000 0.577 23 E N -0.335 119.776 120.200 -0.148 0.000 2.130 23 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 23 E C 2.284 178.924 176.600 0.067 0.000 0.998 23 E CA 1.282 57.638 56.400 -0.073 0.000 0.806 23 E CB -0.263 29.362 29.700 -0.125 0.000 0.738 23 E HN 0.598 nan 8.360 nan 0.000 0.459 24 Y N 0.486 120.766 120.300 -0.035 0.000 2.314 24 Y HA 0.046 4.596 4.550 -0.001 0.000 0.293 24 Y C 2.564 178.464 175.900 0.001 0.000 1.129 24 Y CA 0.614 58.699 58.100 -0.025 0.000 1.201 24 Y CB -1.209 37.228 38.460 -0.038 0.000 0.999 24 Y HN 0.060 nan 8.280 nan 0.000 0.541 25 G N 0.209 109.101 108.800 0.154 0.000 2.491 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 25 G C 1.993 176.923 174.900 0.050 0.000 1.180 25 G CA 1.640 46.791 45.100 0.085 0.000 0.774 25 G HN 0.464 nan 8.290 nan 0.000 0.562 26 A N 0.463 123.322 122.820 0.065 0.000 1.851 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 26 A C 2.157 179.768 177.584 0.044 0.000 1.195 26 A CA 2.034 54.108 52.037 0.061 0.000 0.622 26 A CB -0.704 18.340 19.000 0.074 0.000 0.831 26 A HN 0.391 nan 8.150 nan 0.000 0.444 27 E N -0.514 119.738 120.200 0.087 0.000 2.114 27 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 27 E C 2.288 178.887 176.600 -0.003 0.000 1.008 27 E CA 1.412 57.858 56.400 0.077 0.000 0.810 27 E CB -0.274 29.520 29.700 0.155 0.000 0.739 27 E HN 0.576 nan 8.360 nan 0.000 0.456 28 A N 0.684 123.494 122.820 -0.016 0.000 1.898 28 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 28 A C 2.226 179.703 177.584 -0.178 0.000 1.181 28 A CA 0.919 52.908 52.037 -0.080 0.000 0.620 28 A CB -0.561 18.397 19.000 -0.069 0.000 0.819 28 A HN 0.201 nan 8.150 nan 0.000 0.442 29 L N -0.830 120.251 121.223 -0.236 0.000 2.017 29 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 29 L C 2.672 179.103 176.870 -0.731 0.000 1.073 29 L CA 1.916 56.421 54.840 -0.559 0.000 0.745 29 L CB -0.349 41.459 42.059 -0.418 0.000 0.894 29 L HN 0.635 nan 8.230 nan 0.000 0.432 30 E N 0.104 120.133 120.200 -0.285 0.000 2.058 30 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 30 E C 2.332 178.883 176.600 -0.080 0.000 0.997 30 E CA 1.319 57.663 56.400 -0.092 0.000 0.801 30 E CB 0.041 29.765 29.700 0.040 0.000 0.746 30 E HN 0.314 nan 8.360 nan 0.000 0.450 31 R N -0.356 120.093 120.500 -0.086 0.000 2.096 31 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 31 R C 2.473 178.779 176.300 0.009 0.000 1.127 31 R CA 1.816 57.895 56.100 -0.035 0.000 0.968 31 R CB -0.349 29.932 30.300 -0.032 0.000 0.861 31 R HN 0.230 nan 8.270 nan 0.000 0.440 32 T N 0.690 115.192 114.554 -0.087 0.000 2.746 32 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 32 T C 1.301 176.099 174.700 0.164 0.000 1.039 32 T CA 1.235 63.351 62.100 0.026 0.000 1.142 32 T CB -0.191 68.570 68.868 -0.178 0.000 0.866 32 T HN 0.078 nan 8.240 nan 0.000 0.444 33 F N 0.277 120.274 119.950 0.078 0.000 2.407 33 F HA 0.144 4.671 4.527 -0.000 0.000 0.299 33 F C 2.503 178.320 175.800 0.028 0.000 1.097 33 F CA -0.960 57.071 58.000 0.050 0.000 1.422 33 F CB -1.147 37.850 39.000 -0.005 0.000 1.067 33 F HN 0.242 nan 8.300 nan 0.000 0.539 34 C N -1.466 117.937 119.300 0.171 0.000 2.634 34 C HA 0.156 4.616 4.460 -0.000 0.000 0.268 34 C C 2.613 177.574 174.990 -0.049 0.000 1.322 34 C CA 0.821 59.874 59.018 0.058 0.000 1.737 34 C CB -1.210 26.547 27.740 0.028 0.000 1.976 34 C HN 0.346 nan 8.230 nan 0.000 0.547 35 S N -0.866 114.774 115.700 -0.099 0.000 2.564 35 S HA 0.371 4.840 4.470 -0.000 0.000 0.231 35 S C 0.059 174.139 174.600 -0.866 0.000 1.067 35 S CA 0.120 58.051 58.200 -0.448 0.000 0.908 35 S CB 0.105 63.024 63.200 -0.468 0.000 0.809 35 S HN 0.514 nan 8.310 nan 0.000 0.491 36 F N 2.330 122.194 119.950 -0.144 0.000 2.449 36 F HA 0.396 4.923 4.527 -0.000 0.000 0.344 36 F C -2.019 173.773 175.800 -0.013 0.000 1.180 36 F CA -2.142 55.704 58.000 -0.257 0.000 1.209 36 F CB 1.174 39.735 39.000 -0.732 0.000 1.440 36 F HN -0.013 nan 8.300 nan 0.000 0.526 37 P HA -0.213 nan 4.420 nan 0.000 0.218 37 P C 1.740 179.137 177.300 0.161 0.000 1.148 37 P CA 1.795 64.967 63.100 0.121 0.000 0.822 37 P CB -0.246 31.479 31.700 0.042 0.000 0.784 38 T N -2.429 112.233 114.554 0.180 0.000 2.918 38 T HA -0.171 4.178 4.350 -0.000 0.000 0.271 38 T C 1.605 176.478 174.700 0.289 0.000 1.104 38 T CA 2.081 64.304 62.100 0.205 0.000 1.114 38 T CB -1.801 67.214 68.868 0.244 0.000 0.855 38 T HN 0.303 nan 8.240 nan 0.000 0.518 39 T N -0.728 114.061 114.554 0.392 0.000 3.055 39 T HA 0.143 4.493 4.350 -0.000 0.000 0.265 39 T C 1.771 176.741 174.700 0.450 0.000 1.111 39 T CA 0.304 62.717 62.100 0.522 0.000 1.118 39 T CB -0.288 68.934 68.868 0.590 0.000 0.909 39 T HN 0.451 nan 8.240 nan 0.000 0.501 40 K N 1.436 121.958 120.400 0.203 0.000 2.147 40 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 40 K C 2.775 179.396 176.600 0.035 0.000 1.049 40 K CA 1.660 57.926 56.287 -0.036 0.000 0.936 40 K CB -0.641 31.795 32.500 -0.107 0.000 0.722 40 K HN 0.665 nan 8.250 nan 0.000 0.446 41 T N -0.907 113.658 114.554 0.018 0.000 2.778 41 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 41 T C 1.717 176.278 174.700 -0.232 0.000 1.050 41 T CA 1.240 63.259 62.100 -0.134 0.000 1.137 41 T CB -0.505 68.214 68.868 -0.249 0.000 0.860 41 T HN 0.228 nan 8.240 nan 0.000 0.468 42 Y N 0.057 120.339 120.300 -0.030 0.000 2.583 42 Y HA 0.347 4.897 4.550 -0.000 0.000 0.293 42 Y C 0.713 176.317 175.900 -0.493 0.000 1.157 42 Y CA -0.223 57.724 58.100 -0.254 0.000 1.315 42 Y CB -0.135 38.129 38.460 -0.327 0.000 1.021 42 Y HN 0.269 nan 8.280 nan 0.000 0.536 43 F N 0.318 120.228 119.950 -0.066 0.000 2.739 43 F HA 0.326 4.853 4.527 -0.001 0.000 0.345 43 F C -1.774 174.012 175.800 -0.024 0.000 1.373 43 F CA -2.130 55.761 58.000 -0.182 0.000 1.160 43 F CB 0.593 39.217 39.000 -0.626 0.000 1.137 43 F HN -0.096 nan 8.300 nan 0.000 0.524 44 P HA -0.169 nan 4.420 nan 0.000 0.225 44 P C 1.321 178.761 177.300 0.234 0.000 1.156 44 P CA 1.469 64.661 63.100 0.154 0.000 0.787 44 P CB -0.146 31.602 31.700 0.080 0.000 0.802 45 H N -2.109 117.053 119.070 0.153 0.000 2.548 45 H HA 0.161 4.717 4.556 -0.000 0.000 0.268 45 H C 0.525 176.014 175.328 0.269 0.000 0.975 45 H CA -0.537 55.619 56.048 0.180 0.000 1.195 45 H CB -1.349 28.516 29.762 0.171 0.000 1.397 45 H HN 0.100 nan 8.280 nan 0.000 0.572 46 F N 1.875 121.663 119.950 -0.270 0.000 2.382 46 F HA 0.126 4.653 4.527 -0.001 0.000 0.331 46 F C 0.640 176.373 175.800 -0.111 0.000 1.121 46 F CA -0.947 56.912 58.000 -0.235 0.000 1.183 46 F CB 0.916 39.769 39.000 -0.246 0.000 1.207 46 F HN 0.035 nan 8.300 nan 0.000 0.555 47 D N 3.107 123.501 120.400 -0.010 0.000 2.313 47 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 47 D C 0.100 176.430 176.300 0.050 0.000 1.142 47 D CA 0.006 54.007 54.000 0.002 0.000 0.847 47 D CB 0.734 41.507 40.800 -0.045 0.000 1.082 47 D HN 0.424 nan 8.370 nan 0.000 0.480 48 L N 2.516 123.769 121.223 0.050 0.000 2.607 48 L HA 0.132 4.471 4.340 -0.000 0.000 0.228 48 L C 0.943 177.870 176.870 0.096 0.000 1.123 48 L CA -0.302 54.577 54.840 0.066 0.000 0.890 48 L CB -0.304 41.721 42.059 -0.056 0.000 1.103 48 L HN 0.344 nan 8.230 nan 0.000 0.468 49 S N -1.361 114.379 115.700 0.067 0.000 2.569 49 S HA -0.037 4.433 4.470 -0.000 0.000 0.274 49 S C 0.037 174.701 174.600 0.107 0.000 1.353 49 S CA -0.443 57.803 58.200 0.077 0.000 1.023 49 S CB 0.385 63.610 63.200 0.042 0.000 0.876 49 S HN 0.315 nan 8.310 nan 0.000 0.540 50 H N 0.549 119.644 119.070 0.041 0.000 2.764 50 H HA 0.435 4.991 4.556 -0.001 0.000 0.341 50 H C 1.454 176.803 175.328 0.035 0.000 1.072 50 H CA 1.015 57.089 56.048 0.043 0.000 1.444 50 H CB -0.002 29.780 29.762 0.033 0.000 1.458 50 H HN 1.185 nan 8.280 nan 0.000 0.572 51 G N 3.170 111.616 108.800 -0.590 0.000 2.159 51 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.256 51 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.256 51 G C 0.414 175.210 174.900 -0.174 0.000 0.977 51 G CA 0.409 45.232 45.100 -0.461 0.000 0.652 51 G HN 0.927 nan 8.290 nan 0.000 0.531 52 S N 0.307 115.956 115.700 -0.085 0.000 2.525 52 S HA 0.529 4.998 4.470 -0.000 0.000 0.285 52 S C 1.988 176.564 174.600 -0.041 0.000 1.283 52 S CA 0.687 58.861 58.200 -0.043 0.000 1.072 52 S CB 0.880 64.082 63.200 0.002 0.000 0.867 52 S HN 1.727 nan 8.310 nan 0.000 0.492 53 A N 4.744 127.528 122.820 -0.060 0.000 1.948 53 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 53 A C 2.158 179.702 177.584 -0.067 0.000 1.177 53 A CA 2.026 54.029 52.037 -0.057 0.000 0.636 53 A CB -0.794 18.168 19.000 -0.064 0.000 0.815 53 A HN 0.951 nan 8.150 nan 0.000 0.449 54 Q N -0.859 118.850 119.800 -0.151 0.000 2.230 54 Q HA -0.057 4.282 4.340 -0.000 0.000 0.202 54 Q C 2.064 178.072 176.000 0.013 0.000 0.963 54 Q CA 1.289 56.908 55.803 -0.307 0.000 0.866 54 Q CB -0.151 28.054 28.738 -0.889 0.000 0.931 54 Q HN 0.547 nan 8.270 nan 0.000 0.452 55 V N 0.898 120.890 119.914 0.129 0.000 2.323 55 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 55 V C 1.944 178.160 176.094 0.204 0.000 1.041 55 V CA 1.670 64.133 62.300 0.271 0.000 1.025 55 V CB -0.351 31.607 31.823 0.226 0.000 0.656 55 V HN 0.274 nan 8.190 nan 0.000 0.451 56 K N 0.586 121.052 120.400 0.110 0.000 2.026 56 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 56 K C 2.341 178.999 176.600 0.096 0.000 1.048 56 K CA 1.565 57.900 56.287 0.079 0.000 0.929 56 K CB -0.482 32.037 32.500 0.033 0.000 0.713 56 K HN 0.449 nan 8.250 nan 0.000 0.439 57 A N 0.982 123.862 122.820 0.101 0.000 1.902 57 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 57 A C 1.961 179.660 177.584 0.192 0.000 1.181 57 A CA 1.836 53.941 52.037 0.114 0.000 0.623 57 A CB -0.743 18.308 19.000 0.084 0.000 0.818 57 A HN 0.356 nan 8.150 nan 0.000 0.443 58 H N -0.442 118.747 119.070 0.199 0.000 2.357 58 H HA 0.012 4.567 4.556 -0.000 0.000 0.301 58 H C 2.228 177.656 175.328 0.167 0.000 1.082 58 H CA 1.652 57.853 56.048 0.255 0.000 1.342 58 H CB -0.576 29.431 29.762 0.410 0.000 1.389 58 H HN 0.356 nan 8.280 nan 0.000 0.511 59 G N -0.187 108.682 108.800 0.116 0.000 2.469 59 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 59 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 59 G C 1.712 176.618 174.900 0.011 0.000 1.150 59 G CA 1.122 46.244 45.100 0.037 0.000 0.763 59 G HN 0.418 nan 8.290 nan 0.000 0.561 60 Q N 0.333 120.149 119.800 0.027 0.000 2.030 60 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 60 Q C 2.558 178.569 176.000 0.018 0.000 0.986 60 Q CA 1.951 57.770 55.803 0.027 0.000 0.843 60 Q CB -0.235 28.524 28.738 0.034 0.000 0.904 60 Q HN 0.481 nan 8.270 nan 0.000 0.420 61 K N -1.100 119.292 120.400 -0.013 0.000 2.063 61 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 61 K C 1.968 178.546 176.600 -0.038 0.000 1.048 61 K CA 1.404 57.679 56.287 -0.020 0.000 0.928 61 K CB -0.224 32.262 32.500 -0.023 0.000 0.713 61 K HN 0.056 nan 8.250 nan 0.000 0.442 62 V N 0.894 120.739 119.914 -0.115 0.000 2.261 62 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 62 V C 2.246 178.387 176.094 0.079 0.000 1.047 62 V CA 2.065 64.341 62.300 -0.039 0.000 1.015 62 V CB -0.658 31.121 31.823 -0.074 0.000 0.642 62 V HN 0.411 nan 8.190 nan 0.000 0.446 63 A N -0.080 122.805 122.820 0.108 0.000 1.883 63 A HA -0.310 4.009 4.320 -0.000 0.000 0.217 63 A C 1.946 179.683 177.584 0.254 0.000 1.186 63 A CA 2.379 54.550 52.037 0.225 0.000 0.624 63 A CB -0.838 18.256 19.000 0.156 0.000 0.822 63 A HN 0.560 nan 8.150 nan 0.000 0.444 64 D N -0.145 120.347 120.400 0.154 0.000 2.116 64 D HA -0.090 4.549 4.640 -0.000 0.000 0.193 64 D C 2.225 178.603 176.300 0.131 0.000 0.998 64 D CA 1.835 55.918 54.000 0.137 0.000 0.836 64 D CB -0.374 40.478 40.800 0.086 0.000 0.951 64 D HN 0.440 nan 8.370 nan 0.000 0.449 65 A N 0.016 122.897 122.820 0.100 0.000 1.933 65 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 65 A C 2.272 179.897 177.584 0.068 0.000 1.175 65 A CA 0.879 52.956 52.037 0.067 0.000 0.628 65 A CB -0.670 18.359 19.000 0.048 0.000 0.814 65 A HN 0.235 nan 8.150 nan 0.000 0.444 66 L N -0.752 120.543 121.223 0.120 0.000 2.217 66 L HA -0.103 4.236 4.340 -0.000 0.000 0.211 66 L C 2.562 179.402 176.870 -0.050 0.000 1.107 66 L CA 1.489 56.385 54.840 0.093 0.000 0.783 66 L CB -0.526 41.679 42.059 0.243 0.000 0.919 66 L HN 0.334 nan 8.230 nan 0.000 0.442 67 T N -1.588 113.034 114.554 0.113 0.000 2.904 67 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 67 T C 1.857 176.587 174.700 0.049 0.000 1.059 67 T CA 0.817 62.980 62.100 0.106 0.000 1.137 67 T CB -0.026 69.074 68.868 0.388 0.000 0.879 67 T HN 0.266 nan 8.240 nan 0.000 0.467 68 Q N 0.336 120.181 119.800 0.076 0.000 2.245 68 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 68 Q C 2.429 178.483 176.000 0.089 0.000 0.955 68 Q CA 0.977 56.831 55.803 0.085 0.000 0.870 68 Q CB -0.114 28.640 28.738 0.028 0.000 0.945 68 Q HN 0.549 nan 8.270 nan 0.000 0.461 69 A N -0.277 122.572 122.820 0.049 0.000 1.970 69 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 69 A C 2.169 179.825 177.584 0.120 0.000 1.170 69 A CA 0.884 52.972 52.037 0.085 0.000 0.645 69 A CB -0.314 18.721 19.000 0.058 0.000 0.816 69 A HN 0.220 nan 8.150 nan 0.000 0.447 70 V N 0.029 119.917 119.914 -0.044 0.000 2.358 70 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 70 V C 3.037 179.062 176.094 -0.115 0.000 1.047 70 V CA 1.821 63.962 62.300 -0.265 0.000 1.035 70 V CB -1.240 30.206 31.823 -0.628 0.000 0.658 70 V HN 0.582 nan 8.190 nan 0.000 0.452 71 A N -0.853 121.960 122.820 -0.011 0.000 1.902 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 71 A C 1.727 179.277 177.584 -0.057 0.000 1.181 71 A CA 1.497 53.539 52.037 0.007 0.000 0.623 71 A CB -0.582 18.490 19.000 0.120 0.000 0.818 71 A HN 0.729 nan 8.150 nan 0.000 0.443 72 H N -1.869 117.188 119.070 -0.022 0.000 2.507 72 H HA 0.289 4.845 4.556 -0.000 0.000 0.281 72 H C 0.970 176.294 175.328 -0.008 0.000 1.160 72 H CA -0.178 55.862 56.048 -0.013 0.000 0.981 72 H CB 0.086 29.844 29.762 -0.007 0.000 1.665 72 H HN 0.464 nan 8.280 nan 0.000 0.554 73 M N 0.439 120.076 119.600 0.063 0.000 2.337 73 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 73 M C 0.759 177.077 176.300 0.031 0.000 1.067 73 M CA 1.561 56.889 55.300 0.046 0.000 1.074 73 M CB 0.216 32.801 32.600 -0.025 0.000 1.395 73 M HN 0.200 nan 8.290 nan 0.000 0.431 74 D N -0.683 119.727 120.400 0.017 0.000 2.348 74 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 74 D C -0.163 176.150 176.300 0.022 0.000 0.998 74 D CA 0.750 54.754 54.000 0.007 0.000 0.873 74 D CB 0.169 40.962 40.800 -0.013 0.000 0.925 74 D HN 0.266 nan 8.370 nan 0.000 0.524 75 D N 0.083 120.513 120.400 0.050 0.000 2.468 75 D HA 0.193 4.833 4.640 -0.000 0.000 0.272 75 D C 1.265 177.587 176.300 0.036 0.000 1.221 75 D CA -0.203 53.821 54.000 0.041 0.000 0.860 75 D CB 0.399 41.227 40.800 0.046 0.000 1.190 75 D HN -0.138 nan 8.370 nan 0.000 0.509 76 L N 1.572 122.805 121.223 0.016 0.000 2.017 76 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 76 L C -0.590 176.257 176.870 -0.037 0.000 1.073 76 L CA 1.199 56.034 54.840 -0.010 0.000 0.745 76 L CB -1.115 40.927 42.059 -0.027 0.000 0.894 76 L HN 0.271 nan 8.230 nan 0.000 0.432 77 P HA -0.120 nan 4.420 nan 0.000 0.221 77 P C 1.354 178.630 177.300 -0.040 0.000 1.145 77 P CA 1.318 64.390 63.100 -0.048 0.000 0.795 77 P CB 0.051 31.728 31.700 -0.039 0.000 0.775 78 T N -1.634 112.904 114.554 -0.027 0.000 3.021 78 T HA 0.148 4.498 4.350 -0.000 0.000 0.245 78 T C 1.855 176.526 174.700 -0.049 0.000 1.028 78 T CA 0.782 62.867 62.100 -0.025 0.000 1.139 78 T CB -0.656 68.210 68.868 -0.004 0.000 0.884 78 T HN -0.053 nan 8.240 nan 0.000 0.457 79 A N 2.432 125.214 122.820 -0.063 0.000 1.892 79 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 79 A C 1.695 179.218 177.584 -0.102 0.000 1.188 79 A CA 1.367 53.323 52.037 -0.135 0.000 0.631 79 A CB -0.480 18.441 19.000 -0.132 0.000 0.822 79 A HN 0.441 nan 8.150 nan 0.000 0.447 80 M N 0.877 120.431 119.600 -0.076 0.000 3.179 80 M HA 0.152 4.632 4.480 -0.000 0.000 0.267 80 M C 0.993 177.257 176.300 -0.060 0.000 1.212 80 M CA 0.581 55.840 55.300 -0.068 0.000 1.105 80 M CB -0.425 32.123 32.600 -0.088 0.000 1.211 80 M HN 0.488 nan 8.290 nan 0.000 0.541 81 S N 0.466 116.137 115.700 -0.048 0.000 2.388 81 S HA 0.062 4.531 4.470 -0.000 0.000 0.223 81 S C 2.078 176.663 174.600 -0.024 0.000 1.034 81 S CA 0.699 58.875 58.200 -0.041 0.000 0.963 81 S CB -0.228 62.954 63.200 -0.030 0.000 0.827 81 S HN 0.555 nan 8.310 nan 0.000 0.481 82 A N 2.236 125.053 122.820 -0.006 0.000 1.908 82 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 82 A C 2.241 179.848 177.584 0.039 0.000 1.181 82 A CA 1.372 53.420 52.037 0.019 0.000 0.627 82 A CB -0.907 18.108 19.000 0.025 0.000 0.818 82 A HN 0.514 nan 8.150 nan 0.000 0.445 83 L N -0.775 120.478 121.223 0.050 0.000 2.291 83 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 83 L C 2.707 179.649 176.870 0.121 0.000 1.120 83 L CA 0.861 55.783 54.840 0.137 0.000 0.799 83 L CB -0.298 41.822 42.059 0.103 0.000 0.925 83 L HN 0.313 nan 8.230 nan 0.000 0.446 84 S N -0.125 115.567 115.700 -0.014 0.000 2.355 84 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 84 S C 1.501 175.996 174.600 -0.175 0.000 1.031 84 S CA 1.331 59.468 58.200 -0.104 0.000 0.993 84 S CB -0.168 62.939 63.200 -0.154 0.000 0.859 84 S HN 0.457 nan 8.310 nan 0.000 0.453 85 D N 1.414 121.723 120.400 -0.153 0.000 2.103 85 D HA -0.118 4.522 4.640 -0.000 0.000 0.190 85 D C 1.963 178.246 176.300 -0.030 0.000 0.997 85 D CA 0.770 54.684 54.000 -0.143 0.000 0.833 85 D CB -0.710 40.117 40.800 0.046 0.000 0.961 85 D HN 0.178 nan 8.370 nan 0.000 0.447 86 L N 0.880 122.116 121.223 0.022 0.000 1.978 86 L HA -0.242 4.097 4.340 -0.000 0.000 0.218 86 L C 2.179 179.021 176.870 -0.048 0.000 1.075 86 L CA 2.045 56.883 54.840 -0.003 0.000 0.767 86 L CB -1.041 41.014 42.059 -0.006 0.000 0.890 86 L HN 0.107 nan 8.230 nan 0.000 0.434 87 H N -1.584 117.488 119.070 0.002 0.000 2.448 87 H HA 0.200 4.755 4.556 -0.000 0.000 0.292 87 H C 1.934 177.270 175.328 0.014 0.000 1.035 87 H CA 1.158 57.231 56.048 0.042 0.000 1.349 87 H CB -0.049 29.796 29.762 0.137 0.000 1.425 87 H HN 0.483 nan 8.280 nan 0.000 0.539 88 A N -0.382 122.453 122.820 0.024 0.000 1.956 88 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 88 A C 1.255 178.857 177.584 0.031 0.000 1.188 88 A CA 0.683 52.687 52.037 -0.055 0.000 0.675 88 A CB -0.142 18.729 19.000 -0.215 0.000 0.845 88 A HN 0.252 nan 8.150 nan 0.000 0.455 89 Y N -0.296 120.023 120.300 0.031 0.000 2.217 89 Y HA 0.167 4.717 4.550 -0.000 0.000 0.286 89 Y C 2.257 178.162 175.900 0.009 0.000 1.117 89 Y CA 0.772 58.882 58.100 0.017 0.000 1.113 89 Y CB -0.833 37.634 38.460 0.010 0.000 1.053 89 Y HN 0.174 nan 8.280 nan 0.000 0.501 90 K N 0.333 120.846 120.400 0.188 0.000 2.057 90 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 90 K C 1.709 178.330 176.600 0.035 0.000 1.049 90 K CA 1.571 57.908 56.287 0.084 0.000 0.931 90 K CB -0.305 32.225 32.500 0.050 0.000 0.714 90 K HN 0.279 nan 8.250 nan 0.000 0.440 91 L N -0.879 120.352 121.223 0.012 0.000 2.269 91 L HA 0.121 4.461 4.340 -0.000 0.000 0.200 91 L C 0.727 177.645 176.870 0.079 0.000 1.069 91 L CA -0.238 54.606 54.840 0.007 0.000 0.804 91 L CB 0.234 42.242 42.059 -0.085 0.000 0.987 91 L HN 0.119 nan 8.230 nan 0.000 0.468 92 R N 1.082 121.631 120.500 0.083 0.000 3.261 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.257 92 R C -1.030 175.356 176.300 0.142 0.000 1.014 92 R CA 0.097 56.267 56.100 0.117 0.000 0.681 92 R CB -2.585 27.789 30.300 0.123 0.000 1.155 92 R HN 0.056 nan 8.270 nan 0.000 0.424 93 V N 1.452 121.387 119.914 0.036 0.000 2.617 93 V HA -0.102 4.018 4.120 -0.000 0.000 0.304 93 V C 1.313 177.422 176.094 0.025 0.000 1.040 93 V CA 0.707 62.864 62.300 -0.238 0.000 1.149 93 V CB 0.595 32.148 31.823 -0.451 0.000 0.914 93 V HN 0.434 nan 8.190 nan 0.000 0.487 94 D N 6.084 126.535 120.400 0.085 0.000 2.390 94 D HA 0.153 4.792 4.640 -0.000 0.000 0.249 94 D C -1.408 174.943 176.300 0.086 0.000 1.144 94 D CA -1.162 52.905 54.000 0.113 0.000 0.880 94 D CB 1.407 42.292 40.800 0.142 0.000 1.182 94 D HN 0.277 nan 8.370 nan 0.000 0.451 95 P HA -0.266 nan 4.420 nan 0.000 0.219 95 P C 1.393 178.718 177.300 0.041 0.000 1.153 95 P CA 1.443 64.617 63.100 0.124 0.000 0.865 95 P CB -0.102 31.606 31.700 0.013 0.000 0.788 96 V N -3.013 116.839 119.914 -0.104 0.000 2.720 96 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 96 V C 1.790 177.443 176.094 -0.735 0.000 1.082 96 V CA 1.888 63.979 62.300 -0.350 0.000 1.101 96 V CB -1.376 30.255 31.823 -0.320 0.000 0.693 96 V HN 0.116 nan 8.190 nan 0.000 0.479 97 N N 0.352 118.753 118.700 -0.497 0.000 2.331 97 N HA -0.039 4.700 4.740 -0.000 0.000 0.180 97 N C 1.600 176.812 175.510 -0.496 0.000 1.019 97 N CA 1.698 54.414 53.050 -0.556 0.000 0.881 97 N CB -0.346 37.928 38.487 -0.354 0.000 0.972 97 N HN 0.596 nan 8.380 nan 0.000 0.435 98 F N 1.974 121.749 119.950 -0.291 0.000 2.186 98 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 98 F C 2.374 178.050 175.800 -0.206 0.000 1.090 98 F CA 0.916 58.791 58.000 -0.208 0.000 1.307 98 F CB -0.123 38.770 39.000 -0.179 0.000 1.019 98 F HN -0.094 nan 8.300 nan 0.000 0.489 99 K N -0.308 120.024 120.400 -0.113 0.000 2.009 99 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 99 K C 1.960 178.511 176.600 -0.081 0.000 1.049 99 K CA 1.710 57.928 56.287 -0.115 0.000 0.929 99 K CB -0.510 31.878 32.500 -0.187 0.000 0.714 99 K HN 0.118 nan 8.250 nan 0.000 0.440 100 F N 0.968 120.715 119.950 -0.338 0.000 2.126 100 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 100 F C 2.259 177.852 175.800 -0.345 0.000 1.096 100 F CA 0.675 58.262 58.000 -0.689 0.000 1.255 100 F CB -1.155 37.284 39.000 -0.935 0.000 0.997 100 F HN 0.010 nan 8.300 nan 0.000 0.479 101 L N -0.191 120.999 121.223 -0.055 0.000 2.017 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 101 L C 2.407 179.209 176.870 -0.113 0.000 1.073 101 L CA 1.787 56.572 54.840 -0.093 0.000 0.745 101 L CB -1.256 40.718 42.059 -0.142 0.000 0.894 101 L HN 0.001 nan 8.230 nan 0.000 0.432 102 S N -1.434 114.215 115.700 -0.084 0.000 2.382 102 S HA -0.269 4.200 4.470 -0.000 0.000 0.228 102 S C 1.938 176.539 174.600 0.003 0.000 1.027 102 S CA 1.408 59.535 58.200 -0.121 0.000 0.991 102 S CB -0.615 62.625 63.200 0.067 0.000 0.823 102 S HN 0.751 nan 8.310 nan 0.000 0.469 103 H N 0.429 119.506 119.070 0.012 0.000 2.319 103 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 103 H C 2.051 177.416 175.328 0.062 0.000 1.092 103 H CA 1.840 57.937 56.048 0.082 0.000 1.302 103 H CB -0.643 29.171 29.762 0.087 0.000 1.373 103 H HN 0.374 nan 8.280 nan 0.000 0.497 104 C N -0.007 119.251 119.300 -0.069 0.000 2.446 104 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 104 C C 2.921 177.821 174.990 -0.152 0.000 1.366 104 C CA 0.311 59.263 59.018 -0.111 0.000 1.763 104 C CB -1.026 26.714 27.740 -0.000 0.000 1.929 104 C HN 0.565 nan 8.230 nan 0.000 0.509 105 L N 0.188 121.305 121.223 -0.176 0.000 2.027 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 105 L C 2.547 179.383 176.870 -0.057 0.000 1.074 105 L CA 1.454 56.180 54.840 -0.190 0.000 0.745 105 L CB -0.479 41.257 42.059 -0.539 0.000 0.898 105 L HN 0.382 nan 8.230 nan 0.000 0.433 106 L N -1.090 120.140 121.223 0.012 0.000 1.989 106 L HA -0.232 4.107 4.340 -0.000 0.000 0.211 106 L C 2.545 179.281 176.870 -0.224 0.000 1.071 106 L CA 1.128 56.036 54.840 0.114 0.000 0.749 106 L CB -0.736 41.494 42.059 0.285 0.000 0.890 106 L HN 0.082 nan 8.230 nan 0.000 0.431 107 V N -0.369 119.365 119.914 -0.300 0.000 2.332 107 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 107 V C 2.588 178.490 176.094 -0.320 0.000 1.055 107 V CA 2.383 64.474 62.300 -0.349 0.000 1.038 107 V CB -0.895 30.739 31.823 -0.316 0.000 0.651 107 V HN 0.507 nan 8.190 nan 0.000 0.450 108 T N 0.434 114.849 114.554 -0.231 0.000 2.684 108 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 108 T C 1.884 176.421 174.700 -0.271 0.000 1.036 108 T CA 1.691 63.669 62.100 -0.202 0.000 1.148 108 T CB -0.339 68.471 68.868 -0.097 0.000 0.863 108 T HN 0.316 nan 8.240 nan 0.000 0.436 109 L N 0.595 121.675 121.223 -0.238 0.000 2.083 109 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 109 L C 3.007 179.668 176.870 -0.348 0.000 1.083 109 L CA 1.105 55.828 54.840 -0.194 0.000 0.752 109 L CB -0.751 41.328 42.059 0.032 0.000 0.899 109 L HN 0.260 nan 8.230 nan 0.000 0.433 110 A N -0.374 122.010 122.820 -0.727 0.000 1.834 110 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 110 A C 2.390 179.704 177.584 -0.450 0.000 1.203 110 A CA 1.938 53.488 52.037 -0.812 0.000 0.621 110 A CB -1.390 17.017 19.000 -0.988 0.000 0.841 110 A HN 0.520 nan 8.150 nan 0.000 0.446 111 C N -1.228 117.792 119.300 -0.466 0.000 2.399 111 C HA -0.183 4.277 4.460 -0.000 0.000 0.282 111 C C 2.392 177.022 174.990 -0.599 0.000 1.227 111 C CA 1.389 60.097 59.018 -0.518 0.000 1.827 111 C CB -1.625 25.722 27.740 -0.656 0.000 2.068 111 C HN 0.650 nan 8.230 nan 0.000 0.500 112 H N -3.090 115.722 119.070 -0.431 0.000 2.788 112 H HA 0.153 4.709 4.556 -0.001 0.000 0.262 112 H C 0.301 175.099 175.328 -0.882 0.000 0.968 112 H CA 0.658 56.324 56.048 -0.636 0.000 1.218 112 H CB 0.209 29.469 29.762 -0.837 0.000 1.443 112 H HN 0.591 nan 8.280 nan 0.000 0.478 113 H N 0.738 119.766 119.070 -0.070 0.000 2.514 113 H HA 0.146 4.702 4.556 -0.000 0.000 0.226 113 H C -2.002 173.329 175.328 0.005 0.000 1.421 113 H CA -1.339 54.699 56.048 -0.017 0.000 1.394 113 H CB 1.625 31.395 29.762 0.013 0.000 1.701 113 H HN 0.223 nan 8.280 nan 0.000 0.515 114 P HA -0.059 nan 4.420 nan 0.000 0.221 114 P C 1.503 178.872 177.300 0.114 0.000 1.150 114 P CA 0.839 63.975 63.100 0.061 0.000 0.800 114 P CB 0.372 32.066 31.700 -0.009 0.000 0.787 115 A N 0.997 123.874 122.820 0.095 0.000 2.015 115 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 115 A C 2.004 179.652 177.584 0.107 0.000 1.163 115 A CA 1.269 53.358 52.037 0.087 0.000 0.646 115 A CB -0.691 18.350 19.000 0.068 0.000 0.806 115 A HN 0.169 nan 8.150 nan 0.000 0.448 116 E N -1.361 118.928 120.200 0.149 0.000 2.400 116 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 116 E C 0.172 176.878 176.600 0.177 0.000 1.012 116 E CA -0.053 56.429 56.400 0.137 0.000 0.875 116 E CB -0.296 29.477 29.700 0.121 0.000 0.859 116 E HN 0.566 nan 8.360 nan 0.000 0.498 117 F N 4.265 124.242 119.950 0.046 0.000 2.783 117 F HA 0.054 4.581 4.527 -0.000 0.000 0.338 117 F C 0.713 176.534 175.800 0.035 0.000 1.178 117 F CA -0.469 57.552 58.000 0.035 0.000 1.343 117 F CB -0.542 38.458 39.000 -0.000 0.000 1.496 117 F HN -0.218 nan 8.300 nan 0.000 0.583 118 T N -0.260 114.264 114.554 -0.049 0.000 2.748 118 T HA 0.133 4.483 4.350 -0.000 0.000 0.304 118 T C -1.388 173.219 174.700 -0.155 0.000 1.041 118 T CA -1.194 60.867 62.100 -0.064 0.000 1.033 118 T CB 0.871 69.724 68.868 -0.026 0.000 0.995 118 T HN 0.109 nan 8.240 nan 0.000 0.536 119 P HA -0.011 nan 4.420 nan 0.000 0.215 119 P C 1.685 178.931 177.300 -0.089 0.000 1.153 119 P CA 1.563 64.620 63.100 -0.072 0.000 0.853 119 P CB -0.363 31.324 31.700 -0.022 0.000 0.788 120 A N -0.526 122.249 122.820 -0.073 0.000 1.877 120 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 120 A C 2.305 179.843 177.584 -0.077 0.000 1.186 120 A CA 1.862 53.858 52.037 -0.067 0.000 0.620 120 A CB -1.734 17.238 19.000 -0.047 0.000 0.822 120 A HN 0.028 nan 8.150 nan 0.000 0.443 121 V N -0.044 119.822 119.914 -0.081 0.000 2.392 121 V HA -0.345 3.774 4.120 -0.000 0.000 0.249 121 V C 2.399 178.439 176.094 -0.090 0.000 1.059 121 V CA 2.367 64.626 62.300 -0.068 0.000 1.051 121 V CB -1.272 30.529 31.823 -0.037 0.000 0.658 121 V HN 0.823 nan 8.190 nan 0.000 0.455 122 H N 0.502 119.322 119.070 -0.416 0.000 2.253 122 H HA -0.224 4.331 4.556 -0.001 0.000 0.296 122 H C 2.328 177.570 175.328 -0.144 0.000 1.074 122 H CA 1.632 57.392 56.048 -0.480 0.000 1.263 122 H CB 0.026 29.347 29.762 -0.735 0.000 1.363 122 H HN 0.405 nan 8.280 nan 0.000 0.489 123 A N 0.163 122.868 122.820 -0.192 0.000 1.948 123 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 123 A C 2.639 180.169 177.584 -0.089 0.000 1.177 123 A CA 2.020 53.948 52.037 -0.183 0.000 0.636 123 A CB -0.841 18.076 19.000 -0.140 0.000 0.815 123 A HN 0.496 nan 8.150 nan 0.000 0.449 124 S N -0.564 115.097 115.700 -0.065 0.000 2.345 124 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 124 S C 1.845 176.417 174.600 -0.047 0.000 1.031 124 S CA 1.269 59.436 58.200 -0.055 0.000 0.996 124 S CB -0.414 62.747 63.200 -0.066 0.000 0.882 124 S HN 0.515 nan 8.310 nan 0.000 0.445 125 L N 1.536 122.740 121.223 -0.031 0.000 2.079 125 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 125 L C 2.477 179.285 176.870 -0.104 0.000 1.081 125 L CA 1.349 56.134 54.840 -0.092 0.000 0.752 125 L CB -0.523 41.598 42.059 0.103 0.000 0.896 125 L HN 0.386 nan 8.230 nan 0.000 0.433 126 D N 0.258 120.706 120.400 0.078 0.000 2.084 126 D HA -0.202 4.437 4.640 -0.000 0.000 0.194 126 D C 2.010 178.352 176.300 0.069 0.000 0.990 126 D CA 1.221 55.305 54.000 0.140 0.000 0.826 126 D CB 0.198 41.043 40.800 0.074 0.000 0.971 126 D HN 0.214 nan 8.370 nan 0.000 0.453 127 K N 0.223 120.634 120.400 0.018 0.000 2.044 127 K HA -0.197 4.122 4.320 -0.000 0.000 0.210 127 K C 2.243 178.856 176.600 0.022 0.000 1.049 127 K CA 0.762 57.057 56.287 0.013 0.000 0.927 127 K CB -0.987 31.513 32.500 0.001 0.000 0.713 127 K HN 0.249 nan 8.250 nan 0.000 0.443 128 F N 1.749 121.589 119.950 -0.182 0.000 2.043 128 F HA -0.247 4.280 4.527 0.000 0.000 0.297 128 F C 2.113 177.824 175.800 -0.149 0.000 1.121 128 F CA 1.478 59.330 58.000 -0.245 0.000 1.199 128 F CB -0.638 38.105 39.000 -0.427 0.000 0.968 128 F HN -0.133 nan 8.300 nan 0.000 0.478 129 F N 0.103 119.959 119.950 -0.157 0.000 2.202 129 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 129 F C 3.031 178.708 175.800 -0.205 0.000 1.082 129 F CA 1.409 59.252 58.000 -0.261 0.000 1.313 129 F CB -1.723 37.261 39.000 -0.026 0.000 1.024 129 F HN 0.113 nan 8.300 nan 0.000 0.495 130 S N -0.478 115.251 115.700 0.048 0.000 2.406 130 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 130 S C 2.254 176.801 174.600 -0.088 0.000 1.020 130 S CA 0.885 59.082 58.200 -0.005 0.000 0.965 130 S CB -0.366 62.845 63.200 0.017 0.000 0.798 130 S HN 0.271 nan 8.310 nan 0.000 0.488 131 A N 0.703 123.453 122.820 -0.116 0.000 1.897 131 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 131 A C 2.242 179.707 177.584 -0.198 0.000 1.181 131 A CA 1.385 53.344 52.037 -0.131 0.000 0.620 131 A CB -0.861 18.088 19.000 -0.086 0.000 0.821 131 A HN 0.417 nan 8.150 nan 0.000 0.443 132 V N 0.279 120.016 119.914 -0.294 0.000 2.343 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 132 V C 2.764 178.682 176.094 -0.294 0.000 1.051 132 V CA 2.363 64.475 62.300 -0.313 0.000 1.036 132 V CB -0.864 30.700 31.823 -0.432 0.000 0.654 132 V HN 0.555 nan 8.190 nan 0.000 0.451 133 S N 0.463 115.993 115.700 -0.283 0.000 2.368 133 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 133 S C 2.173 176.477 174.600 -0.493 0.000 1.029 133 S CA 1.880 59.790 58.200 -0.484 0.000 0.988 133 S CB -0.572 62.422 63.200 -0.344 0.000 0.838 133 S HN 0.852 nan 8.310 nan 0.000 0.462 134 T N 1.563 115.936 114.554 -0.301 0.000 2.684 134 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 134 T C 1.852 176.403 174.700 -0.249 0.000 1.036 134 T CA 1.409 63.363 62.100 -0.243 0.000 1.148 134 T CB -0.961 67.814 68.868 -0.155 0.000 0.863 134 T HN 0.201 nan 8.240 nan 0.000 0.436 135 V N 1.910 121.684 119.914 -0.233 0.000 2.255 135 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 135 V C 2.609 178.555 176.094 -0.246 0.000 1.051 135 V CA 1.526 63.705 62.300 -0.201 0.000 1.018 135 V CB -0.768 30.956 31.823 -0.165 0.000 0.641 135 V HN 0.460 nan 8.190 nan 0.000 0.445 136 L N -0.335 120.685 121.223 -0.338 0.000 2.633 136 L HA -0.048 4.292 4.340 -0.000 0.000 0.235 136 L C 1.625 178.252 176.870 -0.405 0.000 1.163 136 L CA 1.140 55.756 54.840 -0.373 0.000 0.859 136 L CB -0.294 41.466 42.059 -0.499 0.000 0.973 136 L HN 0.349 nan 8.230 nan 0.000 0.451 137 T N -1.324 112.990 114.554 -0.400 0.000 3.442 137 T HA 0.203 4.552 4.350 -0.000 0.000 0.295 137 T C 0.075 174.651 174.700 -0.206 0.000 1.007 137 T CA -0.044 61.851 62.100 -0.343 0.000 0.962 137 T CB -0.101 68.473 68.868 -0.491 0.000 1.187 137 T HN 0.379 nan 8.240 nan 0.000 0.490 138 S N 0.000 115.584 115.700 -0.193 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 138 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517