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 2zcl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASFDGD SYMNWYQQKP GQPPKLLIFA DATA SEQUENCE ASNLASGIPA RLSGSGSGTD FTLNIQPVEE EDAATYYcQQ SNEDPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 1.485 122.062 120.570 0.011 0.000 2.828 2 I HA -0.101 4.069 4.170 0.000 0.000 0.292 2 I C 0.962 177.085 176.117 0.011 0.000 1.206 2 I CA 0.529 61.833 61.300 0.008 0.000 1.420 2 I CB 0.627 38.621 38.000 -0.010 0.000 1.368 2 I HN 0.066 nan 8.210 nan 0.000 0.556 3 V N 7.649 127.575 119.914 0.021 0.000 2.547 3 V HA 0.617 4.738 4.120 0.000 0.000 0.299 3 V C -0.649 175.464 176.094 0.033 0.000 1.040 3 V CA -0.651 61.667 62.300 0.030 0.000 0.913 3 V CB 1.836 33.681 31.823 0.036 0.000 0.992 3 V HN 0.542 nan 8.190 nan 0.000 0.449 4 L N 4.814 126.059 121.223 0.038 0.000 2.343 4 L HA 0.508 4.848 4.340 0.000 0.000 0.278 4 L C -0.163 176.745 176.870 0.063 0.000 0.996 4 L CA -0.321 54.541 54.840 0.036 0.000 0.831 4 L CB 2.097 44.156 42.059 -0.000 0.000 1.232 4 L HN 0.708 nan 8.230 nan 0.000 0.413 5 T N 3.041 117.638 114.554 0.071 0.000 2.801 5 T HA 0.297 4.647 4.350 0.000 0.000 0.306 5 T C -0.056 174.705 174.700 0.101 0.000 1.020 5 T CA -0.438 61.710 62.100 0.081 0.000 0.948 5 T CB 0.762 69.671 68.868 0.070 0.000 0.962 5 T HN 0.459 nan 8.240 nan 0.000 0.465 6 Q N 1.655 121.523 119.800 0.113 0.000 2.260 6 Q HA 0.630 4.971 4.340 0.000 0.000 0.242 6 Q C -0.286 175.783 176.000 0.116 0.000 0.932 6 Q CA -0.557 55.332 55.803 0.142 0.000 0.891 6 Q CB 1.422 30.257 28.738 0.161 0.000 1.222 6 Q HN 0.481 nan 8.270 nan 0.000 0.453 7 S N 1.512 117.286 115.700 0.123 0.000 2.603 7 S HA 0.471 4.941 4.470 0.000 0.000 0.274 7 S C -2.591 172.052 174.600 0.071 0.000 1.168 7 S CA -1.161 57.090 58.200 0.085 0.000 0.963 7 S CB 1.391 64.635 63.200 0.074 0.000 1.078 7 S HN 0.389 nan 8.310 nan 0.000 0.477 8 P HA 0.395 nan 4.420 nan 0.000 0.279 8 P C 0.395 177.725 177.300 0.050 0.000 1.282 8 P CA -0.385 62.742 63.100 0.044 0.000 0.788 8 P CB 0.768 32.486 31.700 0.030 0.000 1.139 9 A N 0.788 123.633 122.820 0.042 0.000 1.855 9 A HA 0.037 4.357 4.320 0.000 0.000 0.213 9 A C 1.115 178.720 177.584 0.035 0.000 1.195 9 A CA 1.417 53.478 52.037 0.041 0.000 0.610 9 A CB -1.190 17.830 19.000 0.033 0.000 0.837 9 A HN 0.684 nan 8.150 nan 0.000 0.444 10 S N -1.147 114.570 115.700 0.029 0.000 2.621 10 S HA 0.752 5.222 4.470 0.000 0.000 0.302 10 S C -0.796 173.825 174.600 0.034 0.000 1.093 10 S CA -0.673 57.547 58.200 0.033 0.000 1.017 10 S CB 1.889 65.102 63.200 0.022 0.000 1.077 10 S HN 0.565 nan 8.310 nan 0.000 0.517 11 L N 1.208 122.456 121.223 0.043 0.000 2.639 11 L HA 0.635 4.975 4.340 0.000 0.000 0.264 11 L C -1.264 175.637 176.870 0.051 0.000 0.948 11 L CA -0.429 54.432 54.840 0.035 0.000 0.912 11 L CB 1.360 43.429 42.059 0.016 0.000 1.294 11 L HN 1.019 nan 8.230 nan 0.000 0.412 12 A N 4.189 127.043 122.820 0.057 0.000 2.312 12 A HA 0.825 5.145 4.320 0.000 0.000 0.326 12 A C -1.111 176.506 177.584 0.054 0.000 1.172 12 A CA -0.427 51.659 52.037 0.082 0.000 0.821 12 A CB 1.905 20.974 19.000 0.115 0.000 1.166 12 A HN 0.837 nan 8.150 nan 0.000 0.493 13 V N 1.622 121.566 119.914 0.050 0.000 3.098 13 V HA 0.575 4.695 4.120 0.000 0.000 0.294 13 V C -0.498 175.603 176.094 0.012 0.000 1.351 13 V CA -0.437 61.875 62.300 0.020 0.000 0.999 13 V CB 2.344 34.165 31.823 -0.004 0.000 1.104 13 V HN 1.094 nan 8.190 nan 0.000 0.438 14 S N 5.209 120.909 115.700 -0.001 0.000 2.584 14 S HA 0.604 5.074 4.470 0.000 0.000 0.273 14 S C -0.232 174.355 174.600 -0.022 0.000 1.311 14 S CA -0.422 57.769 58.200 -0.015 0.000 1.034 14 S CB 1.217 64.408 63.200 -0.015 0.000 0.939 14 S HN 0.784 nan 8.310 nan 0.000 0.513 15 L N 2.619 123.824 121.223 -0.030 0.000 2.525 15 L HA 0.319 4.659 4.340 0.000 0.000 0.278 15 L C 1.459 178.314 176.870 -0.026 0.000 1.218 15 L CA 1.940 56.763 54.840 -0.029 0.000 0.878 15 L CB -0.298 41.740 42.059 -0.035 0.000 1.127 15 L HN 1.048 nan 8.230 nan 0.000 0.492 16 G N 1.209 109.994 108.800 -0.025 0.000 2.383 16 G HA2 -0.250 3.710 3.960 0.000 0.000 0.229 16 G HA3 -0.250 3.710 3.960 0.000 0.000 0.229 16 G C 0.549 175.433 174.900 -0.027 0.000 1.089 16 G CA -0.035 45.050 45.100 -0.024 0.000 0.640 16 G HN 0.536 nan 8.290 nan 0.000 0.510 17 Q N 0.774 120.558 119.800 -0.026 0.000 2.722 17 Q HA 0.346 4.686 4.340 0.000 0.000 0.214 17 Q C 0.969 176.946 176.000 -0.038 0.000 1.109 17 Q CA 0.099 55.885 55.803 -0.029 0.000 1.066 17 Q CB 0.245 28.968 28.738 -0.024 0.000 1.290 17 Q HN 0.757 nan 8.270 nan 0.000 0.620 18 R N -0.373 120.102 120.500 -0.042 0.000 2.428 18 R HA 0.643 4.983 4.340 0.000 0.000 0.294 18 R C -1.214 175.046 176.300 -0.066 0.000 1.000 18 R CA -0.219 55.847 56.100 -0.057 0.000 0.960 18 R CB 0.910 31.178 30.300 -0.054 0.000 1.076 18 R HN 0.562 nan 8.270 nan 0.000 0.475 19 A N 2.107 124.870 122.820 -0.095 0.000 2.384 19 A HA 0.692 5.012 4.320 0.000 0.000 0.312 19 A C -1.154 176.343 177.584 -0.145 0.000 1.113 19 A CA -0.654 51.315 52.037 -0.115 0.000 0.779 19 A CB 2.130 21.044 19.000 -0.144 0.000 1.307 19 A HN 0.724 nan 8.150 nan 0.000 0.436 20 T N 1.411 115.882 114.554 -0.138 0.000 3.293 20 T HA 0.451 4.801 4.350 0.000 0.000 0.320 20 T C -0.942 173.685 174.700 -0.122 0.000 0.995 20 T CA -0.048 61.966 62.100 -0.144 0.000 1.041 20 T CB 0.395 69.209 68.868 -0.091 0.000 1.058 20 T HN 0.433 nan 8.240 nan 0.000 0.453 21 I N 2.946 123.413 120.570 -0.171 0.000 2.498 21 I HA 0.688 4.859 4.170 0.000 0.000 0.301 21 I C 0.601 176.743 176.117 0.041 0.000 0.984 21 I CA -0.210 61.058 61.300 -0.054 0.000 1.204 21 I CB 1.874 39.850 38.000 -0.039 0.000 1.362 21 I HN 0.727 nan 8.210 nan 0.000 0.471 22 S N 3.676 119.476 115.700 0.168 0.000 2.634 22 S HA 0.801 5.272 4.470 0.000 0.000 0.296 22 S C -1.032 173.757 174.600 0.315 0.000 1.104 22 S CA -0.714 57.637 58.200 0.252 0.000 0.920 22 S CB 1.947 65.230 63.200 0.137 0.000 1.111 22 S HN 0.845 nan 8.310 nan 0.000 0.493 23 c N 2.189 120.978 118.600 0.315 0.000 2.982 23 c HA 0.618 5.188 4.570 0.000 0.000 0.372 23 c C -0.921 173.304 174.090 0.226 0.000 1.061 23 c CA -0.446 56.028 56.329 0.242 0.000 1.309 23 c CB -0.196 42.422 42.510 0.182 0.000 1.766 23 c HN 1.102 nan 8.230 nan 0.000 0.504 24 K N 4.162 124.655 120.400 0.154 0.000 2.164 24 K HA 0.853 5.173 4.320 0.000 0.000 0.258 24 K C -0.236 176.433 176.600 0.114 0.000 0.951 24 K CA -0.119 56.248 56.287 0.133 0.000 0.844 24 K CB 1.642 34.193 32.500 0.085 0.000 1.099 24 K HN 0.843 nan 8.250 nan 0.000 0.435 25 A N 1.544 124.440 122.820 0.126 0.000 2.354 25 A HA 0.346 4.666 4.320 0.000 0.000 0.321 25 A C 0.309 177.938 177.584 0.074 0.000 1.125 25 A CA -0.659 51.438 52.037 0.100 0.000 0.799 25 A CB 1.305 20.389 19.000 0.139 0.000 1.293 25 A HN 0.823 nan 8.150 nan 0.000 0.452 26 S N -0.372 115.361 115.700 0.055 0.000 2.593 26 S HA 0.249 4.720 4.470 0.000 0.000 0.217 26 S C -0.247 174.378 174.600 0.042 0.000 0.966 26 S CA 0.221 58.447 58.200 0.043 0.000 0.914 26 S CB -0.409 62.812 63.200 0.035 0.000 0.776 26 S HN 0.942 nan 8.310 nan 0.000 0.523 27 F N 2.196 122.280 119.950 0.222 0.000 2.941 27 F HA 0.341 4.868 4.527 0.001 0.000 0.359 27 F C -0.270 175.613 175.800 0.138 0.000 1.231 27 F CA -0.573 57.541 58.000 0.191 0.000 1.089 27 F CB 0.670 39.825 39.000 0.259 0.000 1.407 27 F HN 0.090 nan 8.300 nan 0.000 0.538 28 D N 4.135 124.190 120.400 -0.576 0.000 3.012 28 D HA -0.201 4.439 4.640 0.000 0.000 0.222 28 D C 0.879 177.030 176.300 -0.248 0.000 1.167 28 D CA 1.986 55.635 54.000 -0.584 0.000 0.854 28 D CB -0.855 39.258 40.800 -1.146 0.000 1.107 28 D HN 1.241 nan 8.370 nan 0.000 0.421 29 G N -0.552 108.179 108.800 -0.116 0.000 3.151 29 G HA2 -0.212 3.748 3.960 0.000 0.000 0.197 29 G HA3 -0.212 3.748 3.960 0.000 0.000 0.197 29 G C -0.052 174.844 174.900 -0.007 0.000 1.682 29 G CA 0.185 45.257 45.100 -0.047 0.000 1.205 29 G HN 0.339 nan 8.290 nan 0.000 0.510 30 D N 1.418 121.826 120.400 0.014 0.000 2.400 30 D HA 0.533 5.174 4.640 0.000 0.000 0.238 30 D C -0.069 176.173 176.300 -0.097 0.000 1.157 30 D CA 0.864 54.835 54.000 -0.048 0.000 0.889 30 D CB 1.454 42.229 40.800 -0.043 0.000 1.199 30 D HN 0.177 nan 8.370 nan 0.000 0.436 31 S N 0.748 116.307 115.700 -0.236 0.000 2.532 31 S HA 0.333 4.803 4.470 0.000 0.000 0.301 31 S C -0.424 173.846 174.600 -0.550 0.000 1.083 31 S CA -0.580 57.492 58.200 -0.214 0.000 1.025 31 S CB 0.516 63.711 63.200 -0.008 0.000 1.056 31 S HN 0.291 nan 8.310 nan 0.000 0.494 32 Y N 2.031 122.291 120.300 -0.066 0.000 2.801 32 Y HA 0.416 4.966 4.550 0.000 0.000 0.318 32 Y C 0.059 175.804 175.900 -0.258 0.000 1.073 32 Y CA -0.440 57.577 58.100 -0.139 0.000 1.360 32 Y CB 0.201 38.568 38.460 -0.156 0.000 1.220 32 Y HN 0.446 nan 8.280 nan 0.000 0.536 33 M N 1.810 121.239 119.600 -0.286 0.000 2.167 33 M HA 0.440 4.920 4.480 0.000 0.000 0.333 33 M C -1.650 174.438 176.300 -0.352 0.000 1.030 33 M CA -0.520 54.495 55.300 -0.475 0.000 0.963 33 M CB 0.415 32.436 32.600 -0.965 0.000 1.589 33 M HN 0.164 nan 8.290 nan 0.000 0.431 34 N N 3.243 121.735 118.700 -0.346 0.000 2.321 34 N HA 0.739 5.479 4.740 0.000 0.000 0.290 34 N C -2.028 173.237 175.510 -0.408 0.000 1.212 34 N CA -0.637 52.263 53.050 -0.249 0.000 0.767 34 N CB 1.063 39.452 38.487 -0.164 0.000 1.494 34 N HN 0.599 nan 8.380 nan 0.000 0.479 35 W N 0.208 121.384 121.300 -0.207 0.000 2.627 35 W HA 0.587 5.247 4.660 0.000 0.000 0.339 35 W C -0.881 175.460 176.519 -0.297 0.000 1.058 35 W CA -0.427 56.870 57.345 -0.081 0.000 1.223 35 W CB 0.679 30.163 29.460 0.040 0.000 1.389 35 W HN 0.381 nan 8.180 nan 0.000 0.541 36 Y N 0.477 121.065 120.300 0.480 0.000 2.545 36 Y HA 0.415 4.965 4.550 0.000 0.000 0.348 36 Y C -0.115 175.977 175.900 0.319 0.000 1.002 36 Y CA -1.459 56.858 58.100 0.361 0.000 1.039 36 Y CB 2.129 40.788 38.460 0.331 0.000 1.271 36 Y HN 0.325 nan 8.280 nan 0.000 0.467 37 Q N 2.143 122.116 119.800 0.288 0.000 2.342 37 Q HA 0.423 4.763 4.340 0.000 0.000 0.267 37 Q C -1.676 174.346 176.000 0.037 0.000 1.038 37 Q CA -0.896 54.864 55.803 -0.071 0.000 0.832 37 Q CB 2.274 30.899 28.738 -0.188 0.000 1.323 37 Q HN 0.819 nan 8.270 nan 0.000 0.448 38 Q N 3.053 122.834 119.800 -0.033 0.000 2.290 38 Q HA 0.368 4.708 4.340 0.000 0.000 0.269 38 Q C -1.589 174.396 176.000 -0.024 0.000 1.016 38 Q CA -0.499 55.328 55.803 0.040 0.000 0.754 38 Q CB 1.570 30.407 28.738 0.166 0.000 1.247 38 Q HN 0.505 nan 8.270 nan 0.000 0.451 39 K N 3.664 124.056 120.400 -0.012 0.000 2.118 39 K HA 0.523 4.843 4.320 0.000 0.000 0.254 39 K C -2.513 174.096 176.600 0.016 0.000 0.961 39 K CA -1.947 54.337 56.287 -0.007 0.000 0.876 39 K CB 0.927 33.423 32.500 -0.007 0.000 1.077 39 K HN 0.365 nan 8.250 nan 0.000 0.440 40 P HA -0.118 nan 4.420 nan 0.000 0.266 40 P C 0.612 177.926 177.300 0.023 0.000 1.186 40 P CA 1.102 64.220 63.100 0.030 0.000 0.767 40 P CB 0.335 32.057 31.700 0.037 0.000 0.820 41 G N 1.013 109.826 108.800 0.021 0.000 2.189 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 41 G C -0.094 174.812 174.900 0.010 0.000 0.975 41 G CA 0.686 45.795 45.100 0.014 0.000 0.644 41 G HN 0.701 nan 8.290 nan 0.000 0.537 42 Q N -1.071 118.735 119.800 0.010 0.000 2.615 42 Q HA 0.720 5.060 4.340 0.000 0.000 0.298 42 Q C -3.071 172.933 176.000 0.006 0.000 1.023 42 Q CA -2.263 53.546 55.803 0.009 0.000 0.768 42 Q CB 0.796 29.543 28.738 0.014 0.000 1.500 42 Q HN 0.137 nan 8.270 nan 0.000 0.441 43 P HA 0.171 nan 4.420 nan 0.000 0.271 43 P C -2.445 174.872 177.300 0.027 0.000 1.244 43 P CA -0.795 62.306 63.100 0.003 0.000 0.793 43 P CB -0.418 31.289 31.700 0.012 0.000 0.984 44 P HA 0.198 nan 4.420 nan 0.000 0.273 44 P C -0.811 176.589 177.300 0.166 0.000 1.250 44 P CA -0.044 63.118 63.100 0.104 0.000 0.793 44 P CB 0.425 32.157 31.700 0.054 0.000 1.011 45 K N 1.004 121.558 120.400 0.256 0.000 2.482 45 K HA 0.424 4.745 4.320 0.000 0.000 0.251 45 K C -1.293 175.496 176.600 0.315 0.000 0.936 45 K CA -0.947 55.481 56.287 0.236 0.000 0.791 45 K CB 1.019 33.603 32.500 0.141 0.000 1.213 45 K HN 0.227 nan 8.250 nan 0.000 0.428 46 L N 5.058 126.437 121.223 0.260 0.000 2.410 46 L HA 0.117 4.457 4.340 0.000 0.000 0.273 46 L C -0.265 176.640 176.870 0.059 0.000 1.152 46 L CA 0.225 55.099 54.840 0.057 0.000 0.855 46 L CB 0.679 42.773 42.059 0.058 0.000 1.129 46 L HN 0.873 nan 8.230 nan 0.000 0.463 47 L N 5.522 126.758 121.223 0.021 0.000 2.453 47 L HA 0.434 4.774 4.340 0.000 0.000 0.190 47 L C 0.300 177.223 176.870 0.088 0.000 1.093 47 L CA 0.787 55.683 54.840 0.093 0.000 0.834 47 L CB -0.129 42.022 42.059 0.153 0.000 1.090 47 L HN 0.516 nan 8.230 nan 0.000 0.489 48 I N -1.458 119.177 120.570 0.107 0.000 2.730 48 I HA 0.182 4.353 4.170 0.000 0.000 0.298 48 I C 0.008 176.205 176.117 0.133 0.000 1.089 48 I CA -0.368 60.988 61.300 0.093 0.000 1.041 48 I CB 2.373 40.441 38.000 0.115 0.000 1.235 48 I HN 0.166 nan 8.210 nan 0.000 0.423 49 F N 3.315 123.267 119.950 0.002 0.000 2.815 49 F HA 0.629 5.156 4.527 0.000 0.000 0.328 49 F C 1.379 177.143 175.800 -0.062 0.000 0.982 49 F CA 0.351 58.322 58.000 -0.048 0.000 1.154 49 F CB -0.234 38.737 39.000 -0.047 0.000 0.980 49 F HN 0.350 nan 8.300 nan 0.000 0.603 50 A N 1.583 124.252 122.820 -0.251 0.000 2.478 50 A HA 0.621 4.941 4.320 0.000 0.000 0.210 50 A C 1.917 179.448 177.584 -0.089 0.000 1.728 50 A CA 1.245 53.220 52.037 -0.105 0.000 0.622 50 A CB -1.297 17.603 19.000 -0.167 0.000 1.231 50 A HN 0.585 nan 8.150 nan 0.000 0.497 51 A N -1.617 121.176 122.820 -0.044 0.000 2.551 51 A HA 0.423 4.744 4.320 0.000 0.000 0.252 51 A C 1.421 179.056 177.584 0.086 0.000 1.199 51 A CA 1.129 53.211 52.037 0.075 0.000 0.972 51 A CB 0.081 19.229 19.000 0.245 0.000 1.153 51 A HN 1.019 nan 8.150 nan 0.000 0.559 52 S N -1.190 114.478 115.700 -0.053 0.000 2.733 52 S HA 0.195 4.665 4.470 0.000 0.000 0.247 52 S C -0.023 174.439 174.600 -0.230 0.000 1.043 52 S CA -0.417 57.727 58.200 -0.094 0.000 1.066 52 S CB -0.563 62.597 63.200 -0.067 0.000 1.045 52 S HN 0.420 nan 8.310 nan 0.000 0.586 53 N N 3.040 121.466 118.700 -0.456 0.000 2.415 53 N HA 0.231 4.971 4.740 0.000 0.000 0.246 53 N C -0.676 174.475 175.510 -0.598 0.000 1.078 53 N CA -0.412 52.165 53.050 -0.788 0.000 0.942 53 N CB 0.640 38.071 38.487 -1.759 0.000 1.140 53 N HN 0.272 nan 8.380 nan 0.000 0.501 54 L N 3.037 124.095 121.223 -0.275 0.000 2.584 54 L HA 0.081 4.421 4.340 0.000 0.000 0.272 54 L C 0.414 177.316 176.870 0.053 0.000 1.195 54 L CA 0.259 55.046 54.840 -0.088 0.000 0.920 54 L CB -0.334 41.693 42.059 -0.054 0.000 1.173 54 L HN 0.541 nan 8.230 nan 0.000 0.489 55 A N 4.554 127.466 122.820 0.154 0.000 2.366 55 A HA 0.193 4.513 4.320 0.000 0.000 0.249 55 A C 0.489 178.168 177.584 0.159 0.000 1.084 55 A CA -0.200 51.997 52.037 0.267 0.000 0.794 55 A CB 0.353 19.481 19.000 0.214 0.000 1.034 55 A HN 0.815 nan 8.150 nan 0.000 0.491 56 S N -0.063 115.722 115.700 0.142 0.000 2.525 56 S HA 0.417 4.887 4.470 0.000 0.000 0.285 56 S C 1.368 176.009 174.600 0.069 0.000 1.283 56 S CA 1.105 59.358 58.200 0.088 0.000 1.072 56 S CB -0.255 62.984 63.200 0.064 0.000 0.867 56 S HN 2.358 nan 8.310 nan 0.000 0.492 57 G N 3.942 112.775 108.800 0.056 0.000 2.175 57 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 57 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 57 G C 0.036 174.963 174.900 0.046 0.000 0.982 57 G CA 0.040 45.167 45.100 0.046 0.000 0.641 57 G HN 0.633 nan 8.290 nan 0.000 0.527 58 I N 2.214 122.815 120.570 0.052 0.000 2.392 58 I HA 0.367 4.537 4.170 0.000 0.000 0.295 58 I C -1.703 174.432 176.117 0.030 0.000 0.985 58 I CA -2.892 58.437 61.300 0.047 0.000 1.221 58 I CB 0.816 38.851 38.000 0.058 0.000 1.366 58 I HN -0.082 nan 8.210 nan 0.000 0.467 59 P HA 0.111 nan 4.420 nan 0.000 0.271 59 P C 0.479 177.777 177.300 -0.003 0.000 1.216 59 P CA -0.287 62.819 63.100 0.010 0.000 0.771 59 P CB 0.875 32.580 31.700 0.009 0.000 0.864 60 A N 3.570 126.385 122.820 -0.009 0.000 2.245 60 A HA -0.211 4.110 4.320 0.000 0.000 0.217 60 A C 2.260 179.825 177.584 -0.032 0.000 1.171 60 A CA 1.118 53.142 52.037 -0.021 0.000 0.688 60 A CB -1.021 17.968 19.000 -0.019 0.000 0.781 60 A HN 0.551 nan 8.150 nan 0.000 0.479 61 R N -1.454 119.029 120.500 -0.029 0.000 2.159 61 R HA -0.029 4.311 4.340 0.000 0.000 0.237 61 R C -0.226 176.038 176.300 -0.059 0.000 1.131 61 R CA 0.644 56.721 56.100 -0.038 0.000 0.982 61 R CB -0.265 30.019 30.300 -0.028 0.000 0.868 61 R HN 0.434 nan 8.270 nan 0.000 0.453 62 L N 0.126 121.313 121.223 -0.060 0.000 2.334 62 L HA 0.254 4.594 4.340 0.000 0.000 0.277 62 L C -0.115 176.691 176.870 -0.106 0.000 1.075 62 L CA 0.121 54.904 54.840 -0.095 0.000 0.804 62 L CB 1.841 43.854 42.059 -0.077 0.000 1.174 62 L HN 0.051 nan 8.230 nan 0.000 0.438 63 S N 0.684 116.295 115.700 -0.148 0.000 2.588 63 S HA 0.962 5.432 4.470 0.000 0.000 0.275 63 S C -0.649 173.841 174.600 -0.184 0.000 1.130 63 S CA -0.413 57.705 58.200 -0.137 0.000 0.855 63 S CB 1.974 65.109 63.200 -0.108 0.000 1.116 63 S HN 0.838 nan 8.310 nan 0.000 0.472 64 G N 0.391 109.116 108.800 -0.125 0.000 2.682 64 G HA2 0.728 4.688 3.960 0.000 0.000 0.300 64 G HA3 0.728 4.688 3.960 0.000 0.000 0.300 64 G C -0.942 173.963 174.900 0.008 0.000 1.391 64 G CA -0.406 44.648 45.100 -0.076 0.000 0.990 64 G HN 1.669 nan 8.290 nan 0.000 0.501 65 S N -0.509 115.241 115.700 0.084 0.000 2.588 65 S HA 0.966 5.436 4.470 0.000 0.000 0.269 65 S C -0.181 174.516 174.600 0.161 0.000 1.157 65 S CA -0.148 58.102 58.200 0.083 0.000 0.824 65 S CB 1.741 64.947 63.200 0.011 0.000 1.126 65 S HN 2.573 nan 8.310 nan 0.000 0.464 66 G N -0.131 108.709 108.800 0.067 0.000 2.369 66 G HA2 0.526 4.487 3.960 0.000 0.000 0.307 66 G HA3 0.526 4.487 3.960 0.000 0.000 0.307 66 G C -0.838 173.898 174.900 -0.273 0.000 1.327 66 G CA 0.242 45.248 45.100 -0.157 0.000 0.963 66 G HN 2.298 nan 8.290 nan 0.000 0.590 67 S N -1.331 113.949 115.700 -0.700 0.000 2.565 67 S HA 0.785 5.255 4.470 0.000 0.000 0.274 67 S C 1.074 175.400 174.600 -0.456 0.000 1.144 67 S CA 0.909 58.871 58.200 -0.398 0.000 0.849 67 S CB 1.128 64.244 63.200 -0.140 0.000 1.103 67 S HN 3.051 nan 8.310 nan 0.000 0.455 68 G N 2.421 111.181 108.800 -0.067 0.000 3.729 68 G HA2 -0.380 3.580 3.960 0.000 0.000 0.327 68 G HA3 -0.380 3.580 3.960 0.000 0.000 0.327 68 G C 0.978 175.932 174.900 0.089 0.000 1.293 68 G CA 1.680 46.797 45.100 0.029 0.000 1.011 68 G HN 2.331 nan 8.290 nan 0.000 0.673 69 T N -2.841 111.668 114.554 -0.076 0.000 3.043 69 T HA 0.459 4.810 4.350 0.000 0.000 0.272 69 T C -0.064 174.594 174.700 -0.070 0.000 0.990 69 T CA 0.997 63.127 62.100 0.050 0.000 0.897 69 T CB 0.728 69.623 68.868 0.046 0.000 1.111 69 T HN 0.383 nan 8.240 nan 0.000 0.529 70 D N 1.344 121.444 120.400 -0.500 0.000 2.375 70 D HA 0.408 5.048 4.640 0.000 0.000 0.259 70 D C -1.404 174.607 176.300 -0.482 0.000 1.235 70 D CA -0.277 53.528 54.000 -0.325 0.000 0.924 70 D CB 0.864 41.552 40.800 -0.186 0.000 1.143 70 D HN 0.276 nan 8.370 nan 0.000 0.529 71 F N 0.587 120.605 119.950 0.115 0.000 2.522 71 F HA 0.497 5.025 4.527 0.000 0.000 0.324 71 F C 1.040 177.015 175.800 0.293 0.000 1.077 71 F CA -0.835 57.284 58.000 0.197 0.000 0.944 71 F CB 2.032 41.173 39.000 0.235 0.000 1.175 71 F HN -0.089 nan 8.300 nan 0.000 0.468 72 T N 0.798 115.592 114.554 0.400 0.000 2.900 72 T HA 0.751 5.101 4.350 0.000 0.000 0.295 72 T C -1.578 173.077 174.700 -0.075 0.000 1.044 72 T CA -0.763 61.446 62.100 0.181 0.000 0.995 72 T CB 1.754 70.645 68.868 0.038 0.000 1.072 72 T HN 0.632 nan 8.240 nan 0.000 0.473 73 L N 2.382 123.300 121.223 -0.508 0.000 2.346 73 L HA 0.680 5.020 4.340 0.000 0.000 0.276 73 L C -0.722 175.853 176.870 -0.492 0.000 1.006 73 L CA -0.464 53.856 54.840 -0.866 0.000 0.817 73 L CB 1.685 42.760 42.059 -1.640 0.000 1.272 73 L HN 0.902 nan 8.230 nan 0.000 0.421 74 N N 5.650 124.123 118.700 -0.378 0.000 2.549 74 N HA 0.423 5.163 4.740 0.000 0.000 0.281 74 N C -1.637 173.739 175.510 -0.223 0.000 1.084 74 N CA -0.359 52.539 53.050 -0.253 0.000 0.862 74 N CB 1.246 39.631 38.487 -0.171 0.000 1.333 74 N HN 0.595 nan 8.380 nan 0.000 0.523 75 I N 2.709 123.145 120.570 -0.223 0.000 2.339 75 I HA 0.342 4.512 4.170 0.000 0.000 0.290 75 I C -0.122 175.922 176.117 -0.122 0.000 0.994 75 I CA -0.436 60.759 61.300 -0.174 0.000 1.191 75 I CB 1.638 39.515 38.000 -0.206 0.000 1.343 75 I HN 0.398 nan 8.210 nan 0.000 0.458 76 Q N 8.924 128.670 119.800 -0.090 0.000 2.430 76 Q HA 0.337 4.678 4.340 0.000 0.000 0.253 76 Q C -2.991 172.979 176.000 -0.050 0.000 0.945 76 Q CA -1.369 54.394 55.803 -0.067 0.000 0.964 76 Q CB 3.088 31.785 28.738 -0.068 0.000 1.460 76 Q HN 0.337 nan 8.270 nan 0.000 0.428 77 P HA 0.063 nan 4.420 nan 0.000 0.271 77 P C -0.014 177.264 177.300 -0.036 0.000 1.216 77 P CA -0.210 62.868 63.100 -0.037 0.000 0.771 77 P CB 0.950 32.633 31.700 -0.028 0.000 0.864 78 V N 3.581 123.472 119.914 -0.038 0.000 2.763 78 V HA -0.021 4.100 4.120 0.000 0.000 0.306 78 V C 1.049 177.131 176.094 -0.020 0.000 1.059 78 V CA 0.778 63.059 62.300 -0.032 0.000 1.138 78 V CB -0.233 31.571 31.823 -0.032 0.000 0.940 78 V HN 0.614 nan 8.190 nan 0.000 0.489 79 E N 2.265 122.459 120.200 -0.009 0.000 2.404 79 E HA 0.361 4.712 4.350 0.000 0.000 0.264 79 E C 0.355 176.957 176.600 0.002 0.000 0.946 79 E CA -0.755 55.642 56.400 -0.005 0.000 0.806 79 E CB 1.180 30.879 29.700 -0.002 0.000 1.334 79 E HN 0.667 nan 8.360 nan 0.000 0.429 80 E N 0.675 120.873 120.200 -0.003 0.000 2.106 80 E HA -0.183 4.167 4.350 0.000 0.000 0.192 80 E C 0.643 177.247 176.600 0.007 0.000 0.984 80 E CA 1.137 57.533 56.400 -0.007 0.000 0.806 80 E CB -0.256 29.434 29.700 -0.017 0.000 0.750 80 E HN 0.468 nan 8.360 nan 0.000 0.458 81 E N 0.969 121.178 120.200 0.015 0.000 2.330 81 E HA 0.025 4.375 4.350 0.000 0.000 0.210 81 E C -0.306 176.325 176.600 0.051 0.000 1.256 81 E CA 0.180 56.595 56.400 0.024 0.000 1.346 81 E CB 0.010 29.723 29.700 0.021 0.000 1.308 81 E HN 0.057 nan 8.360 nan 0.000 0.441 82 D N 0.604 121.045 120.400 0.068 0.000 2.556 82 D HA 0.130 4.770 4.640 0.000 0.000 0.237 82 D C -0.230 176.167 176.300 0.162 0.000 1.296 82 D CA -0.242 53.843 54.000 0.142 0.000 0.807 82 D CB 0.782 41.661 40.800 0.132 0.000 1.084 82 D HN 0.321 nan 8.370 nan 0.000 0.510 83 A N 1.072 123.944 122.820 0.087 0.000 2.438 83 A HA 0.641 4.961 4.320 0.000 0.000 0.280 83 A C 0.376 177.999 177.584 0.065 0.000 1.160 83 A CA 0.324 52.410 52.037 0.082 0.000 0.821 83 A CB 0.075 19.095 19.000 0.034 0.000 1.101 83 A HN 0.208 nan 8.150 nan 0.000 0.515 84 A N 2.215 125.086 122.820 0.085 0.000 2.456 84 A HA 0.735 5.055 4.320 0.000 0.000 0.294 84 A C -0.354 177.188 177.584 -0.071 0.000 1.057 84 A CA -0.466 51.538 52.037 -0.056 0.000 0.623 84 A CB 0.266 19.117 19.000 -0.248 0.000 1.338 84 A HN 0.805 nan 8.150 nan 0.000 0.464 85 T N 0.980 115.411 114.554 -0.204 0.000 2.794 85 T HA 0.638 4.989 4.350 0.000 0.000 0.280 85 T C -1.498 172.944 174.700 -0.431 0.000 0.987 85 T CA 0.293 62.263 62.100 -0.216 0.000 0.993 85 T CB 0.339 69.105 68.868 -0.169 0.000 0.939 85 T HN 0.354 nan 8.240 nan 0.000 0.449 86 Y N 1.799 121.981 120.300 -0.197 0.000 2.341 86 Y HA 0.528 5.078 4.550 0.000 0.000 0.338 86 Y C -0.585 175.270 175.900 -0.075 0.000 0.965 86 Y CA -1.035 57.060 58.100 -0.008 0.000 1.108 86 Y CB 1.189 39.711 38.460 0.103 0.000 1.180 86 Y HN 0.597 nan 8.280 nan 0.000 0.458 87 Y N 1.922 122.514 120.300 0.487 0.000 2.393 87 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 87 Y C 0.253 176.357 175.900 0.339 0.000 0.988 87 Y CA -1.266 57.072 58.100 0.397 0.000 1.078 87 Y CB 1.305 39.995 38.460 0.384 0.000 1.203 87 Y HN 0.736 nan 8.280 nan 0.000 0.453 88 c N 1.817 120.488 118.600 0.118 0.000 2.362 88 c HA 0.801 5.371 4.570 0.000 0.000 0.363 88 c C -0.527 173.460 174.090 -0.171 0.000 1.220 88 c CA -0.559 55.482 56.329 -0.480 0.000 2.379 88 c CB 1.374 43.200 42.510 -1.139 0.000 2.351 88 c HN 0.832 nan 8.230 nan 0.000 0.582 89 Q N 1.321 120.909 119.800 -0.353 0.000 2.352 89 Q HA 0.429 4.769 4.340 0.000 0.000 0.270 89 Q C -1.790 173.964 176.000 -0.410 0.000 1.006 89 Q CA 0.064 55.620 55.803 -0.412 0.000 0.880 89 Q CB 2.382 30.927 28.738 -0.322 0.000 1.392 89 Q HN 1.052 nan 8.270 nan 0.000 0.401 90 Q N 0.467 120.011 119.800 -0.426 0.000 2.387 90 Q HA 0.764 5.104 4.340 0.000 0.000 0.273 90 Q C -0.957 174.704 176.000 -0.565 0.000 1.089 90 Q CA -0.511 55.063 55.803 -0.383 0.000 0.824 90 Q CB 2.105 30.675 28.738 -0.281 0.000 1.367 90 Q HN 0.398 nan 8.270 nan 0.000 0.443 91 S N 1.261 116.602 115.700 -0.599 0.000 2.960 91 S HA 0.109 4.579 4.470 0.000 0.000 0.256 91 S C 0.424 174.604 174.600 -0.699 0.000 1.017 91 S CA -0.102 57.381 58.200 -1.195 0.000 1.144 91 S CB -0.085 62.610 63.200 -0.841 0.000 1.109 91 S HN 0.781 nan 8.310 nan 0.000 0.638 92 N N 2.711 121.176 118.700 -0.392 0.000 2.494 92 N HA 0.039 4.779 4.740 0.000 0.000 0.182 92 N C 0.127 175.466 175.510 -0.285 0.000 1.076 92 N CA 0.743 53.571 53.050 -0.369 0.000 0.908 92 N CB 0.334 38.771 38.487 -0.085 0.000 0.967 92 N HN 0.550 nan 8.380 nan 0.000 0.449 93 E N -0.900 119.171 120.200 -0.215 0.000 2.390 93 E HA 0.167 4.517 4.350 0.000 0.000 0.280 93 E C -1.883 174.778 176.600 0.101 0.000 0.992 93 E CA -0.804 55.560 56.400 -0.060 0.000 0.790 93 E CB 0.877 30.548 29.700 -0.048 0.000 1.248 93 E HN 0.010 nan 8.360 nan 0.000 0.447 94 D N 3.813 124.277 120.400 0.107 0.000 2.277 94 D HA 0.298 4.939 4.640 0.000 0.000 0.249 94 D C -2.040 174.295 176.300 0.057 0.000 1.134 94 D CA -1.072 52.994 54.000 0.111 0.000 0.863 94 D CB 1.171 41.990 40.800 0.031 0.000 1.143 94 D HN 0.213 nan 8.370 nan 0.000 0.458 95 P HA 0.157 nan 4.420 nan 0.000 0.277 95 P C -0.377 177.047 177.300 0.207 0.000 1.240 95 P CA -0.365 62.791 63.100 0.093 0.000 0.798 95 P CB 0.819 32.549 31.700 0.050 0.000 0.979 96 Y N -0.128 120.138 120.300 -0.057 0.000 2.426 96 Y HA 0.267 4.817 4.550 0.000 0.000 0.344 96 Y C 1.390 177.234 175.900 -0.093 0.000 1.256 96 Y CA 0.129 58.167 58.100 -0.103 0.000 1.451 96 Y CB 0.838 39.227 38.460 -0.120 0.000 1.342 96 Y HN 0.314 nan 8.280 nan 0.000 0.600 97 T N 2.466 116.981 114.554 -0.066 0.000 2.982 97 T HA 0.465 4.815 4.350 0.000 0.000 0.321 97 T C -1.556 172.992 174.700 -0.254 0.000 1.229 97 T CA -0.662 61.409 62.100 -0.049 0.000 1.044 97 T CB 0.536 69.390 68.868 -0.024 0.000 1.184 97 T HN 0.338 nan 8.240 nan 0.000 0.477 98 F N 1.154 121.092 119.950 -0.020 0.000 2.538 98 F HA 0.711 5.239 4.527 0.001 0.000 0.325 98 F C 1.180 177.003 175.800 0.039 0.000 1.066 98 F CA -0.582 57.409 58.000 -0.014 0.000 0.946 98 F CB 1.531 40.483 39.000 -0.081 0.000 1.199 98 F HN 0.673 nan 8.300 nan 0.000 0.473 99 G N 0.126 109.092 108.800 0.276 0.000 2.616 99 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 99 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 99 G C 1.025 176.115 174.900 0.317 0.000 1.213 99 G CA -0.208 45.027 45.100 0.224 0.000 0.926 99 G HN 0.913 nan 8.290 nan 0.000 0.523 100 G N -1.042 107.893 108.800 0.224 0.000 2.442 100 G HA2 0.393 4.354 3.960 0.000 0.000 0.219 100 G HA3 0.393 4.354 3.960 0.000 0.000 0.219 100 G C 1.027 176.084 174.900 0.262 0.000 1.141 100 G CA 1.168 46.393 45.100 0.209 0.000 0.763 100 G HN 2.100 nan 8.290 nan 0.000 0.554 101 G N -2.557 106.345 108.800 0.170 0.000 2.770 101 G HA2 0.269 4.230 3.960 0.000 0.000 0.686 101 G HA3 0.269 4.230 3.960 0.000 0.000 0.686 101 G C -0.674 174.157 174.900 -0.115 0.000 1.180 101 G CA -0.309 44.651 45.100 -0.234 0.000 0.767 101 G HN 0.614 nan 8.290 nan 0.000 0.646 102 T N 1.879 116.355 114.554 -0.130 0.000 2.848 102 T HA 0.589 4.940 4.350 0.000 0.000 0.285 102 T C 0.129 174.857 174.700 0.047 0.000 0.995 102 T CA -0.588 61.524 62.100 0.020 0.000 0.970 102 T CB 1.767 70.693 68.868 0.097 0.000 0.976 102 T HN 0.613 nan 8.240 nan 0.000 0.441 103 K N 2.214 122.646 120.400 0.053 0.000 2.227 103 K HA 0.487 4.807 4.320 0.000 0.000 0.280 103 K C -0.886 175.782 176.600 0.114 0.000 1.041 103 K CA -0.711 55.623 56.287 0.077 0.000 0.905 103 K CB 0.620 33.155 32.500 0.059 0.000 1.068 103 K HN 0.242 nan 8.250 nan 0.000 0.470 104 L N 3.782 125.108 121.223 0.171 0.000 2.255 104 L HA 0.268 4.609 4.340 0.000 0.000 0.289 104 L C -0.584 176.364 176.870 0.130 0.000 1.046 104 L CA 0.208 55.137 54.840 0.149 0.000 0.816 104 L CB 0.937 43.126 42.059 0.216 0.000 1.197 104 L HN 0.592 nan 8.230 nan 0.000 0.427 105 E N 4.843 125.112 120.200 0.114 0.000 2.156 105 E HA 0.310 4.660 4.350 0.000 0.000 0.279 105 E C -0.800 175.870 176.600 0.116 0.000 0.965 105 E CA -0.676 55.809 56.400 0.143 0.000 0.789 105 E CB 1.157 30.967 29.700 0.182 0.000 1.098 105 E HN 0.580 nan 8.360 nan 0.000 0.397 106 I N 5.182 125.809 120.570 0.096 0.000 2.396 106 I HA 0.038 4.208 4.170 0.000 0.000 0.289 106 I C 0.550 176.706 176.117 0.065 0.000 1.056 106 I CA 0.011 61.340 61.300 0.048 0.000 1.365 106 I CB 0.424 38.420 38.000 -0.007 0.000 1.407 106 I HN 0.292 nan 8.210 nan 0.000 0.509 107 K N 7.820 128.250 120.400 0.051 0.000 2.118 107 K HA 0.777 5.097 4.320 0.000 0.000 0.267 107 K C -0.426 176.060 176.600 -0.191 0.000 0.991 107 K CA -0.809 55.498 56.287 0.032 0.000 0.916 107 K CB 1.440 34.026 32.500 0.143 0.000 1.041 107 K HN 0.739 nan 8.250 nan 0.000 0.455 108 R N 0.358 120.567 120.500 -0.485 0.000 2.781 108 R HA 0.597 4.937 4.340 0.000 0.000 0.268 108 R C -1.203 174.877 176.300 -0.366 0.000 1.047 108 R CA -1.017 54.822 56.100 -0.434 0.000 0.925 108 R CB 0.546 30.539 30.300 -0.512 0.000 1.246 108 R HN 0.653 nan 8.270 nan 0.000 0.456 109 A N 1.131 123.840 122.820 -0.186 0.000 2.547 109 A HA 0.100 4.420 4.320 0.000 0.000 0.233 109 A C -0.417 177.187 177.584 0.034 0.000 1.067 109 A CA 0.302 52.309 52.037 -0.049 0.000 0.763 109 A CB -0.297 18.690 19.000 -0.021 0.000 1.007 109 A HN 0.653 nan 8.150 nan 0.000 0.506 110 D N -0.210 120.282 120.400 0.153 0.000 2.364 110 D HA 0.469 5.110 4.640 0.000 0.000 0.236 110 D C 0.151 176.592 176.300 0.236 0.000 1.221 110 D CA 1.711 55.871 54.000 0.267 0.000 0.891 110 D CB 0.642 41.540 40.800 0.164 0.000 1.190 110 D HN 0.889 nan 8.370 nan 0.000 0.449 111 A N 0.289 123.307 122.820 0.330 0.000 2.480 111 A HA 0.620 4.940 4.320 0.000 0.000 0.289 111 A C -0.631 177.175 177.584 0.369 0.000 1.044 111 A CA -0.518 51.700 52.037 0.300 0.000 0.761 111 A CB 1.040 20.215 19.000 0.292 0.000 1.289 111 A HN 0.549 nan 8.150 nan 0.000 0.401 112 A N 4.372 127.345 122.820 0.255 0.000 2.548 112 A HA 0.570 4.891 4.320 0.000 0.000 0.247 112 A C -2.093 175.620 177.584 0.214 0.000 1.067 112 A CA -0.534 51.639 52.037 0.226 0.000 0.757 112 A CB -0.557 18.525 19.000 0.137 0.000 0.996 112 A HN 0.543 nan 8.150 nan 0.000 0.504 113 P HA 0.307 nan 4.420 nan 0.000 0.284 113 P C -0.510 176.823 177.300 0.055 0.000 1.253 113 P CA -0.092 63.056 63.100 0.081 0.000 0.800 113 P CB 1.071 32.606 31.700 -0.275 0.000 0.961 114 T N -0.185 114.423 114.554 0.089 0.000 2.756 114 T HA 0.455 4.805 4.350 0.000 0.000 0.290 114 T C 0.244 174.985 174.700 0.068 0.000 0.985 114 T CA -0.681 61.459 62.100 0.066 0.000 0.955 114 T CB 0.506 69.418 68.868 0.074 0.000 0.930 114 T HN 0.096 nan 8.240 nan 0.000 0.451 115 V N 2.789 122.722 119.914 0.031 0.000 2.863 115 V HA 0.733 4.853 4.120 0.000 0.000 0.307 115 V C 0.140 176.259 176.094 0.043 0.000 1.061 115 V CA -0.711 61.606 62.300 0.027 0.000 1.024 115 V CB 1.723 33.522 31.823 -0.039 0.000 1.049 115 V HN 1.113 nan 8.190 nan 0.000 0.471 116 S N 3.104 118.851 115.700 0.079 0.000 2.652 116 S HA 0.570 5.040 4.470 0.000 0.000 0.273 116 S C -0.942 173.657 174.600 -0.002 0.000 1.172 116 S CA -0.395 57.817 58.200 0.021 0.000 1.009 116 S CB 1.146 64.486 63.200 0.232 0.000 1.094 116 S HN 0.427 nan 8.310 nan 0.000 0.471 117 I N 2.679 123.136 120.570 -0.189 0.000 2.428 117 I HA 0.549 4.719 4.170 0.000 0.000 0.296 117 I C -0.972 174.880 176.117 -0.442 0.000 0.985 117 I CA -0.200 61.052 61.300 -0.081 0.000 1.260 117 I CB 0.593 38.654 38.000 0.101 0.000 1.389 117 I HN 0.542 nan 8.210 nan 0.000 0.484 118 F N 6.358 126.322 119.950 0.024 0.000 2.553 118 F HA 0.479 5.006 4.527 0.000 0.000 0.335 118 F C -2.273 173.424 175.800 -0.172 0.000 1.148 118 F CA -2.021 55.937 58.000 -0.070 0.000 0.963 118 F CB 1.268 40.292 39.000 0.039 0.000 1.217 118 F HN 0.254 nan 8.300 nan 0.000 0.441 119 P HA 0.237 nan 4.420 nan 0.000 0.274 119 P C -2.544 174.676 177.300 -0.134 0.000 1.246 119 P CA -1.324 61.544 63.100 -0.386 0.000 0.795 119 P CB 0.051 31.235 31.700 -0.859 0.000 1.006 120 P HA -0.027 nan 4.420 nan 0.000 0.264 120 P C -0.033 177.236 177.300 -0.051 0.000 1.179 120 P CA 0.444 63.462 63.100 -0.135 0.000 0.763 120 P CB 0.005 31.557 31.700 -0.247 0.000 0.806 121 S N 1.061 116.738 115.700 -0.038 0.000 2.592 121 S HA 0.133 4.603 4.470 0.000 0.000 0.271 121 S C 1.261 175.860 174.600 -0.001 0.000 1.326 121 S CA -0.272 57.920 58.200 -0.012 0.000 1.024 121 S CB 0.608 63.800 63.200 -0.014 0.000 0.921 121 S HN 0.337 nan 8.310 nan 0.000 0.527 122 S N 1.755 117.463 115.700 0.014 0.000 2.370 122 S HA -0.144 4.326 4.470 0.000 0.000 0.226 122 S C 1.694 176.303 174.600 0.013 0.000 1.033 122 S CA 1.750 59.964 58.200 0.023 0.000 1.011 122 S CB -0.640 62.574 63.200 0.023 0.000 0.852 122 S HN 0.852 nan 8.310 nan 0.000 0.457 123 E N 1.452 121.655 120.200 0.004 0.000 2.085 123 E HA -0.181 4.169 4.350 0.000 0.000 0.194 123 E C 2.126 178.722 176.600 -0.006 0.000 0.994 123 E CA 1.065 57.465 56.400 -0.001 0.000 0.801 123 E CB -0.289 29.407 29.700 -0.006 0.000 0.743 123 E HN 0.539 nan 8.360 nan 0.000 0.453 124 Q N -0.112 119.679 119.800 -0.015 0.000 2.124 124 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 124 Q C 1.979 177.970 176.000 -0.014 0.000 0.977 124 Q CA 1.021 56.808 55.803 -0.027 0.000 0.850 124 Q CB 0.017 28.724 28.738 -0.053 0.000 0.901 124 Q HN 0.302 nan 8.270 nan 0.000 0.429 125 L N -0.598 120.628 121.223 0.005 0.000 2.068 125 L HA -0.076 4.264 4.340 0.000 0.000 0.204 125 L C 1.915 178.802 176.870 0.028 0.000 1.076 125 L CA 1.205 56.065 54.840 0.033 0.000 0.753 125 L CB -0.361 41.739 42.059 0.069 0.000 0.910 125 L HN 0.075 nan 8.230 nan 0.000 0.439 126 T N -1.868 112.699 114.554 0.022 0.000 3.570 126 T HA -0.074 4.276 4.350 0.000 0.000 0.258 126 T C 1.471 176.176 174.700 0.009 0.000 1.178 126 T CA 0.938 63.047 62.100 0.016 0.000 1.002 126 T CB -0.080 68.796 68.868 0.013 0.000 0.993 126 T HN 0.266 nan 8.240 nan 0.000 0.567 127 S N -0.471 115.233 115.700 0.007 0.000 3.019 127 S HA 0.482 4.953 4.470 0.000 0.000 0.258 127 S C 1.585 176.187 174.600 0.003 0.000 1.082 127 S CA 0.602 58.803 58.200 0.001 0.000 0.836 127 S CB 0.456 63.652 63.200 -0.007 0.000 0.834 127 S HN 0.618 nan 8.310 nan 0.000 0.457 128 G N 0.037 108.840 108.800 0.006 0.000 2.559 128 G HA2 0.176 4.136 3.960 0.000 0.000 0.202 128 G HA3 0.176 4.136 3.960 0.000 0.000 0.202 128 G C 0.270 175.177 174.900 0.011 0.000 0.992 128 G CA 0.101 45.208 45.100 0.012 0.000 0.764 128 G HN 0.962 nan 8.290 nan 0.000 0.525 129 G N -0.815 107.982 108.800 -0.005 0.000 3.105 129 G HA2 0.948 4.908 3.960 0.000 0.000 0.277 129 G HA3 0.948 4.908 3.960 0.000 0.000 0.277 129 G C -0.943 173.921 174.900 -0.061 0.000 1.375 129 G CA -0.130 44.956 45.100 -0.023 0.000 0.962 129 G HN 1.609 nan 8.290 nan 0.000 0.541 130 A N -0.461 122.280 122.820 -0.131 0.000 2.456 130 A HA 0.749 5.069 4.320 0.000 0.000 0.288 130 A C -0.647 176.746 177.584 -0.318 0.000 1.042 130 A CA -0.326 51.538 52.037 -0.289 0.000 0.738 130 A CB 1.441 20.107 19.000 -0.556 0.000 1.266 130 A HN 0.888 nan 8.150 nan 0.000 0.407 131 S N 0.188 115.720 115.700 -0.280 0.000 2.532 131 S HA 0.770 5.241 4.470 0.000 0.000 0.301 131 S C -0.545 173.909 174.600 -0.243 0.000 1.083 131 S CA -0.386 57.665 58.200 -0.249 0.000 1.025 131 S CB 1.740 64.840 63.200 -0.167 0.000 1.056 131 S HN 1.892 nan 8.310 nan 0.000 0.494 132 V N 3.125 122.906 119.914 -0.221 0.000 2.638 132 V HA 0.917 5.037 4.120 0.000 0.000 0.306 132 V C -0.578 175.549 176.094 0.055 0.000 1.052 132 V CA -0.596 61.664 62.300 -0.066 0.000 0.885 132 V CB 1.329 33.141 31.823 -0.018 0.000 0.999 132 V HN 0.747 nan 8.190 nan 0.000 0.424 133 V N 2.660 122.663 119.914 0.148 0.000 3.103 133 V HA 0.881 5.001 4.120 0.000 0.000 0.318 133 V C -0.182 176.023 176.094 0.186 0.000 1.114 133 V CA -0.504 61.840 62.300 0.073 0.000 1.020 133 V CB 1.488 33.201 31.823 -0.185 0.000 1.085 133 V HN 1.410 nan 8.190 nan 0.000 0.446 134 c N 2.829 121.378 118.600 -0.085 0.000 3.226 134 c HA 0.609 5.180 4.570 0.000 0.000 0.365 134 c C -0.861 173.129 174.090 -0.168 0.000 1.027 134 c CA -0.606 55.709 56.329 -0.024 0.000 1.319 134 c CB -1.044 41.414 42.510 -0.087 0.000 1.718 134 c HN 0.739 nan 8.230 nan 0.000 0.554 135 F N 4.650 124.691 119.950 0.151 0.000 2.384 135 F HA 0.656 5.183 4.527 0.000 0.000 0.338 135 F C 0.232 176.069 175.800 0.062 0.000 1.103 135 F CA -0.493 57.566 58.000 0.098 0.000 1.157 135 F CB 0.999 40.080 39.000 0.134 0.000 1.167 135 F HN 0.249 nan 8.300 nan 0.000 0.529 136 L N 4.121 125.477 121.223 0.222 0.000 2.417 136 L HA 0.398 4.739 4.340 0.000 0.000 0.259 136 L C -0.526 176.531 176.870 0.311 0.000 1.023 136 L CA -0.521 54.404 54.840 0.142 0.000 0.901 136 L CB 0.313 42.328 42.059 -0.073 0.000 1.227 136 L HN 0.439 nan 8.230 nan 0.000 0.454 137 N N 0.951 119.822 118.700 0.286 0.000 2.448 137 N HA 0.306 5.046 4.740 0.000 0.000 0.274 137 N C -0.171 175.539 175.510 0.333 0.000 1.239 137 N CA -0.924 52.296 53.050 0.284 0.000 0.982 137 N CB 0.185 38.769 38.487 0.163 0.000 1.199 137 N HN 0.414 nan 8.380 nan 0.000 0.576 138 N N -0.456 118.368 118.700 0.206 0.000 2.724 138 N HA -0.216 4.524 4.740 0.000 0.000 0.293 138 N C -1.417 174.256 175.510 0.272 0.000 1.090 138 N CA 0.609 53.751 53.050 0.154 0.000 0.793 138 N CB -1.334 37.218 38.487 0.107 0.000 0.958 138 N HN 0.444 nan 8.380 nan 0.000 0.575 139 F N -0.880 119.171 119.950 0.168 0.000 2.631 139 F HA 0.770 5.297 4.527 0.000 0.000 0.308 139 F C -1.251 174.765 175.800 0.360 0.000 1.097 139 F CA -1.440 56.685 58.000 0.208 0.000 0.952 139 F CB 1.407 40.444 39.000 0.062 0.000 1.307 139 F HN 0.035 nan 8.300 nan 0.000 0.450 140 Y N 3.119 123.711 120.300 0.487 0.000 2.442 140 Y HA 0.622 5.172 4.550 0.000 0.000 0.330 140 Y C -2.946 173.219 175.900 0.442 0.000 1.100 140 Y CA -2.021 56.316 58.100 0.394 0.000 1.034 140 Y CB 2.745 41.336 38.460 0.219 0.000 1.285 140 Y HN 0.551 nan 8.280 nan 0.000 0.440 141 P HA 0.210 nan 4.420 nan 0.000 0.293 141 P C -0.883 176.367 177.300 -0.084 0.000 1.304 141 P CA -0.432 62.258 63.100 -0.684 0.000 0.767 141 P CB 0.868 32.252 31.700 -0.528 0.000 1.247 142 K N -0.957 119.243 120.400 -0.334 0.000 2.630 142 K HA 0.146 4.467 4.320 0.000 0.000 0.204 142 K C -0.744 175.843 176.600 -0.022 0.000 1.024 142 K CA 0.367 56.445 56.287 -0.348 0.000 1.157 142 K CB -0.851 31.034 32.500 -1.027 0.000 0.899 142 K HN 0.163 nan 8.250 nan 0.000 0.501 143 D N 2.059 122.532 120.400 0.122 0.000 2.464 143 D HA 0.315 4.955 4.640 0.000 0.000 0.243 143 D C -0.762 175.659 176.300 0.201 0.000 1.104 143 D CA -0.502 53.561 54.000 0.105 0.000 0.883 143 D CB 0.730 41.553 40.800 0.038 0.000 1.050 143 D HN 0.429 nan 8.370 nan 0.000 0.524 144 I N -0.972 119.666 120.570 0.113 0.000 3.074 144 I HA 0.628 4.799 4.170 0.000 0.000 0.310 144 I C -1.242 174.900 176.117 0.043 0.000 1.153 144 I CA -0.917 60.391 61.300 0.014 0.000 0.993 144 I CB 2.595 40.410 38.000 -0.309 0.000 1.237 144 I HN 0.022 nan 8.210 nan 0.000 0.443 145 N N 1.491 120.199 118.700 0.014 0.000 2.329 145 N HA 0.704 5.444 4.740 0.000 0.000 0.282 145 N C -1.378 174.118 175.510 -0.023 0.000 1.198 145 N CA -0.834 52.237 53.050 0.035 0.000 0.790 145 N CB 2.832 41.352 38.487 0.055 0.000 1.579 145 N HN 0.650 nan 8.380 nan 0.000 0.475 146 V N -0.613 119.285 119.914 -0.027 0.000 2.732 146 V HA 0.664 4.784 4.120 0.000 0.000 0.310 146 V C -0.580 175.474 176.094 -0.067 0.000 1.053 146 V CA -0.567 61.666 62.300 -0.111 0.000 0.957 146 V CB 1.510 33.206 31.823 -0.211 0.000 1.018 146 V HN 0.570 nan 8.190 nan 0.000 0.452 147 K N 2.215 122.545 120.400 -0.117 0.000 2.371 147 K HA 0.533 4.853 4.320 0.000 0.000 0.251 147 K C -1.676 174.857 176.600 -0.112 0.000 0.934 147 K CA -0.282 55.984 56.287 -0.035 0.000 0.798 147 K CB 2.326 34.825 32.500 -0.003 0.000 1.204 147 K HN 0.741 nan 8.250 nan 0.000 0.427 148 W N 1.731 123.029 121.300 -0.004 0.000 2.448 148 W HA 0.375 5.035 4.660 0.000 0.000 0.339 148 W C 0.073 176.583 176.519 -0.015 0.000 1.124 148 W CA -0.423 56.923 57.345 0.002 0.000 1.262 148 W CB 1.124 30.591 29.460 0.013 0.000 1.251 148 W HN 0.102 nan 8.180 nan 0.000 0.597 149 K N 4.029 124.572 120.400 0.239 0.000 2.705 149 K HA 0.226 4.547 4.320 0.000 0.000 0.238 149 K C -0.948 175.664 176.600 0.020 0.000 0.996 149 K CA -0.814 55.526 56.287 0.087 0.000 1.007 149 K CB 1.088 33.602 32.500 0.024 0.000 1.206 149 K HN 0.536 nan 8.250 nan 0.000 0.488 150 I N 0.555 121.084 120.570 -0.068 0.000 2.293 150 I HA 0.178 4.348 4.170 0.000 0.000 0.299 150 I C -0.252 175.699 176.117 -0.278 0.000 1.153 150 I CA 0.271 61.385 61.300 -0.310 0.000 1.302 150 I CB -0.002 37.738 38.000 -0.434 0.000 1.460 150 I HN 0.567 nan 8.210 nan 0.000 0.552 151 D N 4.326 124.577 120.400 -0.249 0.000 3.110 151 D HA -0.179 4.461 4.640 0.000 0.000 0.214 151 D C 1.146 177.392 176.300 -0.090 0.000 1.112 151 D CA 1.180 55.087 54.000 -0.154 0.000 0.927 151 D CB -1.271 39.456 40.800 -0.120 0.000 1.095 151 D HN 1.230 nan 8.370 nan 0.000 0.429 152 G N -0.223 108.533 108.800 -0.074 0.000 2.284 152 G HA2 -0.344 3.616 3.960 0.000 0.000 0.247 152 G HA3 -0.344 3.616 3.960 0.000 0.000 0.247 152 G C 0.366 175.244 174.900 -0.036 0.000 1.012 152 G CA 0.714 45.788 45.100 -0.044 0.000 0.618 152 G HN 1.112 nan 8.290 nan 0.000 0.521 153 S N 1.685 117.355 115.700 -0.050 0.000 2.473 153 S HA 0.541 5.011 4.470 0.000 0.000 0.312 153 S C 0.229 174.806 174.600 -0.038 0.000 1.087 153 S CA 0.195 58.370 58.200 -0.040 0.000 1.077 153 S CB 1.051 64.224 63.200 -0.045 0.000 1.065 153 S HN 0.959 nan 8.310 nan 0.000 0.510 154 E N 2.052 122.246 120.200 -0.010 0.000 2.467 154 E HA 0.090 4.440 4.350 0.000 0.000 0.264 154 E C 0.012 176.622 176.600 0.016 0.000 1.020 154 E CA -0.390 56.023 56.400 0.021 0.000 0.945 154 E CB 0.372 30.094 29.700 0.036 0.000 0.942 154 E HN 0.732 nan 8.360 nan 0.000 0.449 155 R N 1.894 122.425 120.500 0.052 0.000 2.460 155 R HA 0.159 4.500 4.340 0.000 0.000 0.303 155 R C 0.397 176.733 176.300 0.060 0.000 0.968 155 R CA -0.399 55.715 56.100 0.024 0.000 0.889 155 R CB 1.307 31.597 30.300 -0.016 0.000 1.123 155 R HN 0.837 nan 8.270 nan 0.000 0.455 156 Q N 3.065 122.882 119.800 0.028 0.000 2.080 156 Q HA 0.018 4.359 4.340 0.000 0.000 0.195 156 Q C -0.536 175.473 176.000 0.014 0.000 0.989 156 Q CA 0.659 56.486 55.803 0.040 0.000 0.838 156 Q CB 0.184 28.939 28.738 0.028 0.000 0.915 156 Q HN 0.820 nan 8.270 nan 0.000 0.482 157 N N -1.187 117.507 118.700 -0.010 0.000 2.426 157 N HA 0.472 5.212 4.740 0.000 0.000 0.275 157 N C 0.059 175.534 175.510 -0.059 0.000 1.019 157 N CA 0.216 53.253 53.050 -0.023 0.000 0.941 157 N CB 1.704 40.185 38.487 -0.009 0.000 1.123 157 N HN 0.432 nan 8.380 nan 0.000 0.486 158 G N 0.661 109.412 108.800 -0.082 0.000 3.246 158 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 158 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 158 G C -0.313 174.480 174.900 -0.178 0.000 0.978 158 G CA 0.014 45.035 45.100 -0.131 0.000 0.825 158 G HN 0.960 nan 8.290 nan 0.000 0.546 159 V N 0.304 120.127 119.914 -0.151 0.000 2.509 159 V HA 0.895 5.015 4.120 0.000 0.000 0.284 159 V C -0.161 175.907 176.094 -0.043 0.000 1.047 159 V CA -1.021 61.198 62.300 -0.135 0.000 0.952 159 V CB 1.699 33.507 31.823 -0.025 0.000 0.988 159 V HN 0.135 nan 8.190 nan 0.000 0.469 160 L N 4.353 125.547 121.223 -0.047 0.000 2.371 160 L HA 0.665 5.005 4.340 0.000 0.000 0.262 160 L C -0.228 176.593 176.870 -0.082 0.000 1.006 160 L CA -0.482 54.335 54.840 -0.039 0.000 0.818 160 L CB 2.104 44.133 42.059 -0.050 0.000 1.354 160 L HN 0.951 nan 8.230 nan 0.000 0.415 161 N N -0.295 118.314 118.700 -0.152 0.000 2.509 161 N HA 0.771 5.511 4.740 0.000 0.000 0.280 161 N C -1.297 173.858 175.510 -0.591 0.000 1.306 161 N CA -0.587 52.207 53.050 -0.428 0.000 0.782 161 N CB 2.503 40.662 38.487 -0.546 0.000 1.493 161 N HN 0.446 nan 8.380 nan 0.000 0.498 162 S N -0.092 115.040 115.700 -0.948 0.000 2.543 162 S HA 0.433 4.903 4.470 0.000 0.000 0.274 162 S C -1.984 172.242 174.600 -0.624 0.000 1.149 162 S CA -0.674 57.193 58.200 -0.555 0.000 0.866 162 S CB 1.243 64.327 63.200 -0.193 0.000 1.111 162 S HN 0.397 nan 8.310 nan 0.000 0.457 163 W N 2.387 123.735 121.300 0.079 0.000 2.785 163 W HA 0.384 5.044 4.660 0.001 0.000 0.333 163 W C 0.343 176.922 176.519 0.100 0.000 1.062 163 W CA -0.800 56.603 57.345 0.097 0.000 1.233 163 W CB 1.655 31.155 29.460 0.067 0.000 1.413 163 W HN 0.751 nan 8.180 nan 0.000 0.489 164 T N -1.124 113.607 114.554 0.296 0.000 2.882 164 T HA 0.165 4.516 4.350 0.000 0.000 0.287 164 T C -0.045 174.812 174.700 0.261 0.000 1.014 164 T CA -0.424 61.805 62.100 0.215 0.000 1.049 164 T CB 1.585 70.536 68.868 0.138 0.000 1.001 164 T HN 0.133 nan 8.240 nan 0.000 0.525 165 D N 0.727 121.235 120.400 0.180 0.000 2.357 165 D HA 0.105 4.745 4.640 0.000 0.000 0.242 165 D C 0.372 176.709 176.300 0.062 0.000 1.153 165 D CA -0.151 53.955 54.000 0.176 0.000 0.918 165 D CB 0.672 41.537 40.800 0.109 0.000 1.181 165 D HN 0.738 nan 8.370 nan 0.000 0.435 166 Q N 1.939 121.722 119.800 -0.028 0.000 2.557 166 Q HA -0.143 4.197 4.340 0.000 0.000 0.316 166 Q C -0.093 175.765 176.000 -0.238 0.000 1.130 166 Q CA 0.185 55.704 55.803 -0.473 0.000 1.065 166 Q CB 0.186 28.713 28.738 -0.352 0.000 1.014 166 Q HN 0.316 nan 8.270 nan 0.000 0.397 167 D N 2.641 122.895 120.400 -0.243 0.000 2.629 167 D HA -0.129 4.511 4.640 0.000 0.000 0.228 167 D C 0.111 176.347 176.300 -0.108 0.000 1.127 167 D CA 0.583 54.504 54.000 -0.131 0.000 0.855 167 D CB 1.068 41.794 40.800 -0.122 0.000 1.180 167 D HN 0.666 nan 8.370 nan 0.000 0.484 168 S N 2.659 118.323 115.700 -0.062 0.000 2.470 168 S HA -0.030 4.440 4.470 0.000 0.000 0.225 168 S C 1.547 176.122 174.600 -0.043 0.000 1.006 168 S CA 0.481 58.654 58.200 -0.044 0.000 0.934 168 S CB 0.213 63.399 63.200 -0.022 0.000 0.778 168 S HN 0.388 nan 8.310 nan 0.000 0.517 169 K N 0.805 121.179 120.400 -0.044 0.000 2.141 169 K HA 0.123 4.443 4.320 0.000 0.000 0.202 169 K C 1.374 177.946 176.600 -0.048 0.000 1.045 169 K CA 1.222 57.486 56.287 -0.038 0.000 0.971 169 K CB -0.537 31.945 32.500 -0.029 0.000 0.795 169 K HN 0.361 nan 8.250 nan 0.000 0.459 170 D N -0.140 120.225 120.400 -0.058 0.000 2.379 170 D HA 0.029 4.669 4.640 0.000 0.000 0.208 170 D C -0.169 176.076 176.300 -0.092 0.000 1.065 170 D CA 0.161 54.124 54.000 -0.061 0.000 0.848 170 D CB 0.403 41.177 40.800 -0.045 0.000 0.949 170 D HN -0.057 nan 8.370 nan 0.000 0.509 171 S N -0.669 114.959 115.700 -0.120 0.000 3.380 171 S HA -0.198 4.273 4.470 0.000 0.000 0.300 171 S C 0.485 174.960 174.600 -0.208 0.000 1.255 171 S CA 1.118 59.218 58.200 -0.167 0.000 0.963 171 S CB -2.270 60.832 63.200 -0.164 0.000 1.106 171 S HN 0.735 nan 8.310 nan 0.000 0.629 172 T N -1.587 112.848 114.554 -0.199 0.000 2.938 172 T HA 0.788 5.138 4.350 0.000 0.000 0.285 172 T C -0.322 174.130 174.700 -0.415 0.000 1.028 172 T CA -0.702 61.283 62.100 -0.192 0.000 1.005 172 T CB 1.178 70.022 68.868 -0.041 0.000 1.157 172 T HN 0.114 nan 8.240 nan 0.000 0.550 173 Y N -0.503 119.617 120.300 -0.300 0.000 2.602 173 Y HA 0.710 5.260 4.550 0.000 0.000 0.330 173 Y C 0.532 176.094 175.900 -0.564 0.000 1.114 173 Y CA -0.724 57.102 58.100 -0.456 0.000 1.182 173 Y CB 2.364 40.431 38.460 -0.657 0.000 1.305 173 Y HN 0.845 nan 8.280 nan 0.000 0.502 174 S N 1.532 117.201 115.700 -0.051 0.000 2.550 174 S HA 0.748 5.218 4.470 0.000 0.000 0.270 174 S C -1.229 173.552 174.600 0.301 0.000 1.145 174 S CA -0.990 57.331 58.200 0.202 0.000 0.852 174 S CB 1.931 65.232 63.200 0.167 0.000 1.119 174 S HN 0.633 nan 8.310 nan 0.000 0.465 175 M N 0.240 120.050 119.600 0.349 0.000 2.622 175 M HA 0.860 5.340 4.480 0.000 0.000 0.276 175 M C -1.302 174.989 176.300 -0.016 0.000 1.265 175 M CA -0.523 54.823 55.300 0.078 0.000 0.850 175 M CB 2.285 34.878 32.600 -0.011 0.000 1.720 175 M HN 0.532 nan 8.290 nan 0.000 0.465 176 S N 1.221 116.796 115.700 -0.209 0.000 2.647 176 S HA 0.691 5.161 4.470 0.000 0.000 0.300 176 S C -1.332 173.095 174.600 -0.288 0.000 1.129 176 S CA -0.458 57.581 58.200 -0.268 0.000 1.029 176 S CB 1.810 64.855 63.200 -0.258 0.000 1.007 176 S HN 0.848 nan 8.310 nan 0.000 0.484 177 S N 2.744 118.328 115.700 -0.193 0.000 2.449 177 S HA 0.721 5.191 4.470 0.000 0.000 0.310 177 S C -0.832 173.846 174.600 0.130 0.000 1.096 177 S CA -0.379 57.829 58.200 0.013 0.000 1.095 177 S CB 0.910 64.199 63.200 0.149 0.000 1.007 177 S HN 0.828 nan 8.310 nan 0.000 0.474 178 T N 5.051 119.627 114.554 0.037 0.000 2.864 178 T HA 0.358 4.708 4.350 0.000 0.000 0.299 178 T C -0.858 173.710 174.700 -0.220 0.000 1.011 178 T CA -0.463 61.596 62.100 -0.069 0.000 0.975 178 T CB 0.967 69.760 68.868 -0.125 0.000 0.962 178 T HN 0.463 nan 8.240 nan 0.000 0.448 179 L N 4.256 125.178 121.223 -0.503 0.000 2.260 179 L HA 0.515 4.855 4.340 0.000 0.000 0.289 179 L C -0.144 176.477 176.870 -0.415 0.000 1.057 179 L CA 0.288 54.723 54.840 -0.675 0.000 0.811 179 L CB 0.451 41.721 42.059 -1.316 0.000 1.184 179 L HN 0.576 nan 8.230 nan 0.000 0.429 180 T N 6.236 120.621 114.554 -0.280 0.000 2.795 180 T HA 0.602 4.952 4.350 0.000 0.000 0.282 180 T C -0.326 174.279 174.700 -0.159 0.000 0.980 180 T CA -0.505 61.472 62.100 -0.204 0.000 1.012 180 T CB 1.101 69.883 68.868 -0.143 0.000 0.936 180 T HN 0.276 nan 8.240 nan 0.000 0.457 181 L N 2.558 123.697 121.223 -0.141 0.000 2.286 181 L HA 0.607 4.947 4.340 0.000 0.000 0.265 181 L C 1.078 177.929 176.870 -0.032 0.000 1.012 181 L CA -0.862 53.946 54.840 -0.052 0.000 0.818 181 L CB 1.351 43.423 42.059 0.021 0.000 1.337 181 L HN 0.779 nan 8.230 nan 0.000 0.438 182 T N -2.324 112.242 114.554 0.019 0.000 2.868 182 T HA 0.223 4.573 4.350 0.000 0.000 0.292 182 T C 1.056 175.811 174.700 0.091 0.000 1.028 182 T CA -0.509 61.611 62.100 0.033 0.000 1.059 182 T CB 0.952 69.841 68.868 0.036 0.000 0.991 182 T HN 0.722 nan 8.240 nan 0.000 0.531 183 K N 0.926 121.380 120.400 0.091 0.000 2.057 183 K HA -0.174 4.146 4.320 0.000 0.000 0.206 183 K C 1.350 178.038 176.600 0.147 0.000 1.050 183 K CA 1.326 57.714 56.287 0.169 0.000 0.935 183 K CB -0.452 32.123 32.500 0.125 0.000 0.715 183 K HN 0.489 nan 8.250 nan 0.000 0.439 184 D N 1.395 121.846 120.400 0.085 0.000 2.421 184 D HA -0.283 4.357 4.640 0.000 0.000 0.195 184 D C 1.929 178.273 176.300 0.073 0.000 1.022 184 D CA 2.407 56.443 54.000 0.060 0.000 0.871 184 D CB -0.363 40.462 40.800 0.043 0.000 1.026 184 D HN 0.556 nan 8.370 nan 0.000 0.462 185 E N -0.614 119.647 120.200 0.102 0.000 2.028 185 E HA -0.211 4.139 4.350 0.000 0.000 0.191 185 E C 2.269 179.005 176.600 0.227 0.000 0.988 185 E CA 1.090 57.572 56.400 0.138 0.000 0.799 185 E CB -0.931 28.852 29.700 0.139 0.000 0.755 185 E HN 0.408 nan 8.360 nan 0.000 0.447 186 Y N 1.833 122.197 120.300 0.107 0.000 2.096 186 Y HA -0.262 4.289 4.550 0.000 0.000 0.276 186 Y C 1.541 177.541 175.900 0.166 0.000 1.209 186 Y CA 2.299 60.482 58.100 0.138 0.000 1.137 186 Y CB -0.414 38.067 38.460 0.034 0.000 0.956 186 Y HN 0.132 nan 8.280 nan 0.000 0.506 187 E N 0.799 120.982 120.200 -0.028 0.000 2.520 187 E HA -0.115 4.235 4.350 0.000 0.000 0.201 187 E C 0.638 177.149 176.600 -0.148 0.000 1.122 187 E CA 0.776 57.075 56.400 -0.168 0.000 0.896 187 E CB -0.497 29.168 29.700 -0.058 0.000 0.891 187 E HN 0.751 nan 8.360 nan 0.000 0.533 188 R N -0.977 119.433 120.500 -0.149 0.000 2.698 188 R HA 0.366 4.707 4.340 0.000 0.000 0.422 188 R C -0.604 175.362 176.300 -0.557 0.000 1.073 188 R CA -0.384 55.544 56.100 -0.287 0.000 1.054 188 R CB -0.084 30.047 30.300 -0.283 0.000 1.373 188 R HN -0.037 nan 8.270 nan 0.000 0.593 189 H N -0.942 118.091 119.070 -0.062 0.000 2.930 189 H HA 0.264 4.821 4.556 0.000 0.000 0.371 189 H C -0.325 174.897 175.328 -0.176 0.000 1.169 189 H CA -0.843 55.129 56.048 -0.126 0.000 1.157 189 H CB 2.405 32.077 29.762 -0.151 0.000 1.789 189 H HN 0.093 nan 8.280 nan 0.000 0.547 190 N N 0.499 119.136 118.700 -0.104 0.000 2.124 190 N HA -0.050 4.690 4.740 0.000 0.000 0.188 190 N C -0.065 175.343 175.510 -0.170 0.000 1.045 190 N CA 0.899 53.883 53.050 -0.110 0.000 0.846 190 N CB 0.385 38.817 38.487 -0.092 0.000 1.020 190 N HN 0.507 nan 8.380 nan 0.000 0.432 191 S N -1.361 114.133 115.700 -0.343 0.000 2.568 191 S HA 0.520 4.990 4.470 0.000 0.000 0.293 191 S C -1.409 172.786 174.600 -0.675 0.000 1.089 191 S CA -0.819 57.159 58.200 -0.369 0.000 0.945 191 S CB 1.379 64.460 63.200 -0.199 0.000 1.077 191 S HN 0.186 nan 8.310 nan 0.000 0.485 192 Y N -0.199 119.888 120.300 -0.355 0.000 2.536 192 Y HA 0.750 5.300 4.550 0.000 0.000 0.347 192 Y C 0.246 176.130 175.900 -0.027 0.000 1.000 192 Y CA -0.682 57.318 58.100 -0.166 0.000 1.051 192 Y CB 2.814 41.162 38.460 -0.187 0.000 1.259 192 Y HN 0.805 nan 8.280 nan 0.000 0.468 193 T N 1.357 116.085 114.554 0.290 0.000 3.105 193 T HA 0.366 4.716 4.350 0.000 0.000 0.321 193 T C -1.444 173.220 174.700 -0.060 0.000 1.135 193 T CA -0.607 61.562 62.100 0.116 0.000 1.053 193 T CB 0.734 69.622 68.868 0.034 0.000 1.133 193 T HN 0.666 nan 8.240 nan 0.000 0.463 194 c N 3.215 121.631 118.600 -0.305 0.000 2.341 194 c HA 0.791 5.361 4.570 0.000 0.000 0.338 194 c C 0.089 173.983 174.090 -0.326 0.000 1.257 194 c CA -0.657 55.304 56.329 -0.614 0.000 1.883 194 c CB 0.013 42.141 42.510 -0.636 0.000 2.334 194 c HN 1.027 nan 8.230 nan 0.000 0.524 195 E N 1.623 121.637 120.200 -0.310 0.000 2.274 195 E HA 0.672 5.022 4.350 0.000 0.000 0.269 195 E C -1.171 175.326 176.600 -0.171 0.000 0.891 195 E CA -0.401 55.889 56.400 -0.183 0.000 0.784 195 E CB 1.147 30.782 29.700 -0.109 0.000 1.225 195 E HN 0.711 nan 8.360 nan 0.000 0.412 196 A N 3.113 125.843 122.820 -0.150 0.000 2.311 196 A HA 0.611 4.931 4.320 0.000 0.000 0.306 196 A C 0.127 177.661 177.584 -0.084 0.000 1.189 196 A CA -0.559 51.393 52.037 -0.141 0.000 0.791 196 A CB 0.805 19.684 19.000 -0.201 0.000 1.172 196 A HN 0.772 nan 8.150 nan 0.000 0.481 197 T N 0.307 114.832 114.554 -0.048 0.000 2.919 197 T HA 0.474 4.824 4.350 0.000 0.000 0.302 197 T C -0.276 174.455 174.700 0.051 0.000 1.031 197 T CA 0.140 62.239 62.100 -0.002 0.000 1.127 197 T CB 0.526 69.397 68.868 0.004 0.000 0.952 197 T HN 0.780 nan 8.240 nan 0.000 0.540 198 H N 0.835 119.867 119.070 -0.064 0.000 2.966 198 H HA 0.314 4.870 4.556 0.000 0.000 0.347 198 H C 0.715 176.031 175.328 -0.020 0.000 1.048 198 H CA -1.120 54.893 56.048 -0.059 0.000 1.295 198 H CB 1.776 31.483 29.762 -0.092 0.000 1.744 198 H HN 0.617 nan 8.280 nan 0.000 0.513 199 K N 2.234 122.532 120.400 -0.170 0.000 2.169 199 K HA -0.258 4.062 4.320 0.000 0.000 0.213 199 K C 1.280 177.669 176.600 -0.352 0.000 1.050 199 K CA 2.379 58.511 56.287 -0.258 0.000 0.935 199 K CB -0.437 31.936 32.500 -0.212 0.000 0.722 199 K HN 0.695 nan 8.250 nan 0.000 0.468 200 T N -0.392 113.738 114.554 -0.707 0.000 2.759 200 T HA -0.076 4.274 4.350 0.000 0.000 0.269 200 T C 0.608 175.233 174.700 -0.126 0.000 1.042 200 T CA 1.381 63.275 62.100 -0.344 0.000 1.140 200 T CB -0.075 68.659 68.868 -0.224 0.000 0.864 200 T HN 0.323 nan 8.240 nan 0.000 0.455 201 S N -1.011 114.636 115.700 -0.089 0.000 2.558 201 S HA 0.360 4.830 4.470 0.000 0.000 0.277 201 S C -0.463 174.129 174.600 -0.014 0.000 1.143 201 S CA -0.624 57.559 58.200 -0.029 0.000 0.865 201 S CB 1.567 64.766 63.200 -0.001 0.000 1.102 201 S HN 0.299 nan 8.310 nan 0.000 0.454 202 T N 1.174 115.721 114.554 -0.011 0.000 3.591 202 T HA 0.324 4.674 4.350 0.000 0.000 0.232 202 T C 0.314 175.012 174.700 -0.003 0.000 1.116 202 T CA -0.276 61.820 62.100 -0.006 0.000 1.063 202 T CB -0.736 68.127 68.868 -0.007 0.000 1.227 202 T HN 0.583 nan 8.240 nan 0.000 0.685 203 S N -0.306 115.394 115.700 0.001 0.000 2.139 203 S HA 0.418 4.888 4.470 0.000 0.000 0.183 203 S C -2.782 171.817 174.600 -0.002 0.000 1.473 203 S CA -1.286 56.914 58.200 0.001 0.000 1.263 203 S CB -0.141 63.062 63.200 0.005 0.000 1.170 203 S HN 0.228 nan 8.310 nan 0.000 0.430 204 P HA 0.059 nan 4.420 nan 0.000 0.256 204 P C -0.288 176.996 177.300 -0.027 0.000 1.173 204 P CA 0.309 63.399 63.100 -0.017 0.000 0.768 204 P CB 0.106 31.792 31.700 -0.023 0.000 0.758 205 I N 3.559 124.109 120.570 -0.035 0.000 2.533 205 I HA 0.096 4.266 4.170 0.000 0.000 0.284 205 I C 0.356 176.432 176.117 -0.069 0.000 1.109 205 I CA 0.077 61.352 61.300 -0.043 0.000 1.412 205 I CB 0.461 38.437 38.000 -0.040 0.000 1.396 205 I HN 0.042 nan 8.210 nan 0.000 0.543 206 V N 6.915 126.795 119.914 -0.057 0.000 2.823 206 V HA 0.569 4.689 4.120 0.000 0.000 0.312 206 V C -0.193 175.870 176.094 -0.050 0.000 1.072 206 V CA -0.785 61.475 62.300 -0.067 0.000 0.937 206 V CB 2.329 34.123 31.823 -0.048 0.000 1.013 206 V HN 0.691 nan 8.190 nan 0.000 0.430 207 K N 1.287 121.654 120.400 -0.054 0.000 2.548 207 K HA 0.870 5.190 4.320 0.000 0.000 0.282 207 K C -1.151 175.461 176.600 0.019 0.000 1.006 207 K CA -0.547 55.729 56.287 -0.017 0.000 0.892 207 K CB 2.582 35.065 32.500 -0.027 0.000 1.499 207 K HN 0.998 nan 8.250 nan 0.000 0.433 208 S N -0.344 115.410 115.700 0.089 0.000 2.660 208 S HA 0.702 5.172 4.470 0.000 0.000 0.264 208 S C -1.530 173.265 174.600 0.325 0.000 1.131 208 S CA -1.099 57.211 58.200 0.184 0.000 0.846 208 S CB 0.854 64.103 63.200 0.081 0.000 1.151 208 S HN 0.704 nan 8.310 nan 0.000 0.486 209 F N -1.071 118.949 119.950 0.116 0.000 3.090 209 F HA 0.823 5.350 4.527 0.000 0.000 0.324 209 F C -2.014 173.882 175.800 0.161 0.000 1.189 209 F CA -0.948 57.121 58.000 0.115 0.000 0.907 209 F CB 0.833 39.898 39.000 0.107 0.000 1.445 209 F HN 0.846 nan 8.300 nan 0.000 0.500 210 N N 0.643 119.417 118.700 0.123 0.000 2.410 210 N HA 0.294 5.034 4.740 0.000 0.000 0.287 210 N C -0.114 175.509 175.510 0.189 0.000 1.044 210 N CA -0.879 52.189 53.050 0.031 0.000 0.881 210 N CB 2.188 40.711 38.487 0.060 0.000 1.405 210 N HN 0.969 nan 8.380 nan 0.000 0.490 211 R N 2.427 123.012 120.500 0.142 0.000 2.096 211 R HA -0.151 4.190 4.340 0.000 0.000 0.240 211 R C 0.126 176.524 176.300 0.163 0.000 1.139 211 R CA 1.414 57.655 56.100 0.234 0.000 0.952 211 R CB -0.319 30.035 30.300 0.089 0.000 0.854 211 R HN 0.809 nan 8.270 nan 0.000 0.436 212 N N 2.100 120.851 118.700 0.085 0.000 2.316 212 N HA -0.131 4.609 4.740 0.000 0.000 0.296 212 N C -0.373 175.192 175.510 0.093 0.000 1.291 212 N CA 0.802 53.889 53.050 0.062 0.000 1.096 212 N CB 0.391 38.897 38.487 0.030 0.000 1.494 212 N HN 0.329 nan 8.380 nan 0.000 0.486 213 E N 0.023 120.285 120.200 0.103 0.000 2.689 213 E HA -0.311 4.039 4.350 0.000 0.000 0.247 213 E C 0.992 177.648 176.600 0.092 0.000 1.031 213 E CA 2.449 58.909 56.400 0.101 0.000 1.400 213 E CB -0.595 29.146 29.700 0.068 0.000 1.296 213 E HN 0.964 nan 8.360 nan 0.000 0.475 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.766 27.740 0.044 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568