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 1yy8_1_C DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPVI LSVSPGERVS FScRASQSIG TNIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIADYYcQQ NNNWPTTFGA DATA SEQUENCE GTKLELKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 2 I N 1.446 121.987 120.570 -0.047 0.000 2.471 2 I HA 0.219 4.389 4.170 0.000 0.000 0.286 2 I C 0.162 176.249 176.117 -0.050 0.000 1.079 2 I CA -0.372 60.901 61.300 -0.045 0.000 1.398 2 I CB 0.317 38.277 38.000 -0.067 0.000 1.403 2 I HN 0.341 nan 8.210 nan 0.000 0.530 3 L N 8.287 129.495 121.223 -0.024 0.000 2.289 3 L HA 0.486 4.826 4.340 0.000 0.000 0.285 3 L C -0.758 176.107 176.870 -0.009 0.000 1.049 3 L CA -0.058 54.773 54.840 -0.015 0.000 0.804 3 L CB 0.934 42.995 42.059 0.003 0.000 1.195 3 L HN 0.380 nan 8.230 nan 0.000 0.428 4 L N 4.667 125.883 121.223 -0.012 0.000 2.322 4 L HA 0.551 4.891 4.340 0.000 0.000 0.281 4 L C -0.274 176.620 176.870 0.039 0.000 1.014 4 L CA -0.489 54.350 54.840 -0.002 0.000 0.815 4 L CB 1.835 43.860 42.059 -0.056 0.000 1.247 4 L HN 0.558 nan 8.230 nan 0.000 0.421 5 T N 2.494 117.087 114.554 0.064 0.000 2.772 5 T HA 0.341 4.691 4.350 0.000 0.000 0.288 5 T C -0.359 174.414 174.700 0.122 0.000 0.994 5 T CA -0.540 61.611 62.100 0.086 0.000 0.951 5 T CB 1.156 70.069 68.868 0.076 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.447 6 Q N 1.991 121.877 119.800 0.144 0.000 2.230 6 Q HA 0.672 5.012 4.340 0.000 0.000 0.253 6 Q C -0.284 175.828 176.000 0.187 0.000 0.919 6 Q CA -0.737 55.186 55.803 0.200 0.000 0.908 6 Q CB 1.566 30.443 28.738 0.232 0.000 1.245 6 Q HN 0.788 nan 8.270 nan 0.000 0.437 7 S N 1.146 116.973 115.700 0.212 0.000 2.541 7 S HA 0.668 5.138 4.470 0.000 0.000 0.271 7 S C -2.810 171.894 174.600 0.174 0.000 1.133 7 S CA -1.339 56.961 58.200 0.166 0.000 0.876 7 S CB 2.050 65.323 63.200 0.122 0.000 1.105 7 S HN 0.346 nan 8.310 nan 0.000 0.470 8 P HA 0.295 nan 4.420 nan 0.000 0.279 8 P C 0.781 178.164 177.300 0.138 0.000 1.282 8 P CA -0.628 62.537 63.100 0.108 0.000 0.788 8 P CB 0.587 32.329 31.700 0.071 0.000 1.139 9 V N -0.288 119.695 119.914 0.114 0.000 2.379 9 V HA -0.071 4.049 4.120 0.000 0.000 0.245 9 V C 1.331 177.502 176.094 0.127 0.000 1.044 9 V CA 1.599 63.970 62.300 0.119 0.000 1.036 9 V CB -0.565 31.314 31.823 0.093 0.000 0.664 9 V HN 0.378 nan 8.190 nan 0.000 0.453 10 I N 0.276 120.913 120.570 0.112 0.000 2.533 10 I HA 0.441 4.611 4.170 0.000 0.000 0.290 10 I C -1.363 174.814 176.117 0.101 0.000 1.056 10 I CA -0.605 60.765 61.300 0.117 0.000 1.057 10 I CB 2.416 40.474 38.000 0.097 0.000 1.240 10 I HN 0.004 nan 8.210 nan 0.000 0.423 11 L N 5.330 126.620 121.223 0.111 0.000 2.343 11 L HA 0.512 4.852 4.340 0.000 0.000 0.278 11 L C -0.431 176.471 176.870 0.052 0.000 0.996 11 L CA 0.075 54.944 54.840 0.049 0.000 0.831 11 L CB 1.729 43.780 42.059 -0.013 0.000 1.232 11 L HN 0.544 nan 8.230 nan 0.000 0.413 12 S N 4.119 119.841 115.700 0.037 0.000 2.438 12 S HA 0.869 5.339 4.470 0.000 0.000 0.316 12 S C -0.838 173.771 174.600 0.014 0.000 1.084 12 S CA -0.388 57.843 58.200 0.053 0.000 1.107 12 S CB 0.561 63.806 63.200 0.075 0.000 0.981 12 S HN 0.456 nan 8.310 nan 0.000 0.466 13 V N 3.504 123.421 119.914 0.006 0.000 3.130 13 V HA 0.591 4.711 4.120 0.000 0.000 0.310 13 V C -0.282 175.797 176.094 -0.025 0.000 1.158 13 V CA -0.911 61.372 62.300 -0.029 0.000 1.029 13 V CB 2.565 34.343 31.823 -0.075 0.000 1.057 13 V HN 0.817 nan 8.190 nan 0.000 0.436 14 S N 3.117 118.793 115.700 -0.040 0.000 2.578 14 S HA 0.548 5.018 4.470 0.000 0.000 0.283 14 S C -2.637 171.928 174.600 -0.059 0.000 1.195 14 S CA -1.059 57.112 58.200 -0.048 0.000 1.050 14 S CB 1.573 64.747 63.200 -0.042 0.000 1.012 14 S HN 0.677 nan 8.310 nan 0.000 0.511 15 P HA 0.144 nan 4.420 nan 0.000 0.266 15 P C 0.902 178.165 177.300 -0.062 0.000 1.195 15 P CA 0.771 63.834 63.100 -0.063 0.000 0.768 15 P CB 0.273 31.936 31.700 -0.061 0.000 0.838 16 G N 1.578 110.337 108.800 -0.069 0.000 2.268 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.240 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.240 16 G C 0.073 174.927 174.900 -0.077 0.000 1.010 16 G CA -0.117 44.942 45.100 -0.068 0.000 0.618 16 G HN 0.600 nan 8.290 nan 0.000 0.516 17 E N 1.115 121.265 120.200 -0.082 0.000 2.390 17 E HA 0.549 4.899 4.350 0.000 0.000 0.261 17 E C 0.882 177.411 176.600 -0.119 0.000 1.076 17 E CA 0.039 56.385 56.400 -0.091 0.000 0.905 17 E CB 0.391 30.039 29.700 -0.087 0.000 0.984 17 E HN 0.691 nan 8.360 nan 0.000 0.427 18 R N 0.984 121.412 120.500 -0.119 0.000 2.441 18 R HA 0.441 4.781 4.340 0.000 0.000 0.284 18 R C -0.138 176.053 176.300 -0.181 0.000 1.070 18 R CA -0.324 55.690 56.100 -0.144 0.000 1.047 18 R CB 0.283 30.512 30.300 -0.118 0.000 1.016 18 R HN 0.457 nan 8.270 nan 0.000 0.477 19 V N -0.836 118.931 119.914 -0.243 0.000 3.007 19 V HA 0.935 5.055 4.120 0.000 0.000 0.311 19 V C -0.349 175.493 176.094 -0.420 0.000 1.120 19 V CA -0.064 62.029 62.300 -0.345 0.000 0.980 19 V CB 2.360 33.928 31.823 -0.425 0.000 1.033 19 V HN 1.513 nan 8.190 nan 0.000 0.429 20 S N 2.715 118.119 115.700 -0.493 0.000 2.549 20 S HA 0.884 5.354 4.470 0.000 0.000 0.280 20 S C -1.268 173.006 174.600 -0.544 0.000 1.109 20 S CA -0.599 57.347 58.200 -0.422 0.000 0.905 20 S CB 1.623 64.703 63.200 -0.200 0.000 1.081 20 S HN 0.828 nan 8.310 nan 0.000 0.477 21 F N 0.869 120.713 119.950 -0.177 0.000 2.508 21 F HA 0.676 5.203 4.527 0.000 0.000 0.325 21 F C 0.661 176.517 175.800 0.093 0.000 1.090 21 F CA -0.617 57.346 58.000 -0.061 0.000 0.945 21 F CB 2.344 41.279 39.000 -0.108 0.000 1.156 21 F HN 0.580 nan 8.300 nan 0.000 0.463 22 S N 1.288 117.218 115.700 0.383 0.000 2.509 22 S HA 0.575 5.045 4.470 0.000 0.000 0.297 22 S C -1.209 173.680 174.600 0.483 0.000 1.118 22 S CA -0.625 57.803 58.200 0.381 0.000 1.074 22 S CB 1.574 64.904 63.200 0.216 0.000 1.038 22 S HN 0.785 nan 8.310 nan 0.000 0.498 23 c N 4.622 123.511 118.600 0.481 0.000 2.432 23 c HA 0.611 5.181 4.570 0.000 0.000 0.334 23 c C -0.824 173.444 174.090 0.296 0.000 1.155 23 c CA -0.655 55.861 56.329 0.312 0.000 1.335 23 c CB -0.179 42.380 42.510 0.082 0.000 1.964 23 c HN 0.978 nan 8.230 nan 0.000 0.444 24 R N 4.045 124.663 120.500 0.196 0.000 2.387 24 R HA 0.711 5.051 4.340 0.000 0.000 0.314 24 R C -0.149 176.232 176.300 0.135 0.000 0.958 24 R CA -0.186 56.014 56.100 0.166 0.000 0.846 24 R CB 1.870 32.234 30.300 0.107 0.000 1.147 24 R HN 0.847 nan 8.270 nan 0.000 0.447 25 A N 1.214 124.132 122.820 0.163 0.000 2.304 25 A HA 0.230 4.550 4.320 0.000 0.000 0.301 25 A C 1.115 178.740 177.584 0.069 0.000 1.132 25 A CA -0.532 51.568 52.037 0.105 0.000 0.819 25 A CB 0.862 19.948 19.000 0.143 0.000 1.094 25 A HN 0.893 nan 8.150 nan 0.000 0.492 26 S N 1.177 116.901 115.700 0.040 0.000 2.447 26 S HA -0.038 4.432 4.470 0.000 0.000 0.233 26 S C 0.569 175.188 174.600 0.032 0.000 1.006 26 S CA 1.130 59.349 58.200 0.032 0.000 0.957 26 S CB -0.324 62.888 63.200 0.019 0.000 0.773 26 S HN 0.766 nan 8.310 nan 0.000 0.507 27 Q N 0.098 119.920 119.800 0.037 0.000 2.511 27 Q HA 0.530 4.870 4.340 0.000 0.000 0.289 27 Q C -1.157 174.877 176.000 0.057 0.000 1.021 27 Q CA -0.679 55.147 55.803 0.038 0.000 0.785 27 Q CB 1.681 30.436 28.738 0.029 0.000 1.472 27 Q HN 0.129 nan 8.270 nan 0.000 0.411 28 S N 0.886 116.620 115.700 0.056 0.000 2.549 28 S HA 0.215 4.685 4.470 0.000 0.000 0.286 28 S C 0.394 175.044 174.600 0.084 0.000 1.314 28 S CA -0.084 58.163 58.200 0.078 0.000 1.062 28 S CB -0.015 63.220 63.200 0.058 0.000 0.865 28 S HN 0.577 nan 8.310 nan 0.000 0.498 29 I N 1.986 122.635 120.570 0.131 0.000 3.597 29 I HA 0.499 4.669 4.170 0.000 0.000 0.323 29 I C 0.933 177.120 176.117 0.116 0.000 1.535 29 I CA -0.348 61.001 61.300 0.082 0.000 1.028 29 I CB -0.348 37.654 38.000 0.003 0.000 1.354 29 I HN 0.854 nan 8.210 nan 0.000 0.544 30 G N 3.081 111.979 108.800 0.163 0.000 2.634 30 G HA2 -0.408 3.552 3.960 0.000 0.000 0.318 30 G HA3 -0.408 3.552 3.960 0.000 0.000 0.318 30 G C 0.645 175.714 174.900 0.282 0.000 1.207 30 G CA 1.271 46.474 45.100 0.172 0.000 0.987 30 G HN 0.814 nan 8.290 nan 0.000 0.547 31 T N -2.630 112.051 114.554 0.211 0.000 3.288 31 T HA 0.415 4.765 4.350 0.000 0.000 0.293 31 T C 0.354 175.100 174.700 0.076 0.000 1.008 31 T CA 0.724 62.967 62.100 0.239 0.000 0.929 31 T CB 0.089 69.105 68.868 0.246 0.000 1.152 31 T HN 0.590 nan 8.240 nan 0.000 0.517 32 N N 1.605 120.277 118.700 -0.046 0.000 3.178 32 N HA 0.280 5.020 4.740 0.000 0.000 0.300 32 N C -0.969 174.156 175.510 -0.642 0.000 1.242 32 N CA -0.214 52.704 53.050 -0.221 0.000 1.192 32 N CB -0.017 38.410 38.487 -0.099 0.000 1.463 32 N HN 0.349 nan 8.380 nan 0.000 0.539 33 I N 1.948 122.045 120.570 -0.789 0.000 2.533 33 I HA 0.279 4.449 4.170 0.000 0.000 0.290 33 I C -0.733 174.881 176.117 -0.839 0.000 1.056 33 I CA -0.608 60.126 61.300 -0.945 0.000 1.057 33 I CB 1.612 38.938 38.000 -1.122 0.000 1.240 33 I HN 0.344 nan 8.210 nan 0.000 0.423 34 H N 4.140 122.913 119.070 -0.495 0.000 2.622 34 H HA 0.396 4.952 4.556 0.000 0.000 0.363 34 H C -1.420 173.662 175.328 -0.411 0.000 1.151 34 H CA -0.536 55.283 56.048 -0.381 0.000 1.184 34 H CB 1.683 31.217 29.762 -0.380 0.000 1.643 34 H HN 0.458 nan 8.280 nan 0.000 0.531 35 W N 1.730 122.913 121.300 -0.194 0.000 2.632 35 W HA 0.451 5.111 4.660 0.000 0.000 0.328 35 W C -0.896 175.428 176.519 -0.325 0.000 1.044 35 W CA -0.502 56.778 57.345 -0.109 0.000 1.225 35 W CB 1.145 30.598 29.460 -0.011 0.000 1.396 35 W HN 0.405 nan 8.180 nan 0.000 0.499 36 Y N 0.947 121.457 120.300 0.351 0.000 2.524 36 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 36 Y C -0.050 175.888 175.900 0.064 0.000 1.012 36 Y CA -1.445 56.765 58.100 0.184 0.000 1.068 36 Y CB 1.974 40.543 38.460 0.182 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.447 122.266 119.800 0.032 0.000 2.282 37 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 37 Q C -1.445 174.428 176.000 -0.212 0.000 0.964 37 Q CA -0.820 54.763 55.803 -0.366 0.000 0.880 37 Q CB 1.670 30.201 28.738 -0.345 0.000 1.286 37 Q HN 0.801 nan 8.270 nan 0.000 0.445 38 Q N 4.095 123.711 119.800 -0.306 0.000 2.337 38 Q HA 0.342 4.682 4.340 0.000 0.000 0.264 38 Q C -1.140 174.774 176.000 -0.142 0.000 1.007 38 Q CA -0.466 55.265 55.803 -0.120 0.000 0.727 38 Q CB 1.296 30.061 28.738 0.045 0.000 1.256 38 Q HN 0.657 nan 8.270 nan 0.000 0.467 39 R N 0.735 121.176 120.500 -0.098 0.000 2.649 39 R HA 0.274 4.614 4.340 0.000 0.000 0.270 39 R C -0.153 176.126 176.300 -0.034 0.000 1.105 39 R CA -0.207 55.855 56.100 -0.063 0.000 1.193 39 R CB 0.549 30.825 30.300 -0.041 0.000 1.120 39 R HN 0.504 nan 8.270 nan 0.000 0.561 40 T N 3.280 117.823 114.554 -0.018 0.000 2.822 40 T HA -0.047 4.303 4.350 0.000 0.000 0.288 40 T C 0.405 175.100 174.700 -0.008 0.000 0.991 40 T CA 0.235 62.332 62.100 -0.005 0.000 1.176 40 T CB -0.159 68.711 68.868 0.003 0.000 0.951 40 T HN 0.622 nan 8.240 nan 0.000 0.526 41 N N 0.560 119.256 118.700 -0.007 0.000 2.714 41 N HA -0.137 4.603 4.740 0.000 0.000 0.250 41 N C 0.335 175.833 175.510 -0.019 0.000 1.117 41 N CA 1.278 54.321 53.050 -0.012 0.000 0.719 41 N CB -1.195 37.287 38.487 -0.009 0.000 1.081 41 N HN 0.866 nan 8.380 nan 0.000 0.557 42 G N -1.289 107.498 108.800 -0.023 0.000 2.568 42 G HA2 0.652 4.612 3.960 0.000 0.000 0.313 42 G HA3 0.652 4.612 3.960 0.000 0.000 0.313 42 G C -0.314 174.565 174.900 -0.036 0.000 1.227 42 G CA -0.212 44.871 45.100 -0.028 0.000 0.979 42 G HN 0.072 nan 8.290 nan 0.000 0.486 43 S N 0.435 116.112 115.700 -0.039 0.000 2.652 43 S HA 0.529 4.999 4.470 0.000 0.000 0.270 43 S C -2.226 172.348 174.600 -0.042 0.000 1.243 43 S CA -0.626 57.541 58.200 -0.054 0.000 0.999 43 S CB 1.353 64.522 63.200 -0.052 0.000 0.973 43 S HN 0.383 nan 8.310 nan 0.000 0.544 44 P HA 0.198 nan 4.420 nan 0.000 0.269 44 P C -0.673 176.678 177.300 0.084 0.000 1.209 44 P CA -0.107 62.988 63.100 -0.009 0.000 0.776 44 P CB 0.395 31.982 31.700 -0.189 0.000 0.876 45 R N 3.044 123.638 120.500 0.157 0.000 2.476 45 R HA 0.384 4.724 4.340 0.000 0.000 0.305 45 R C -1.188 175.199 176.300 0.146 0.000 0.965 45 R CA -1.024 55.144 56.100 0.113 0.000 0.867 45 R CB 0.651 30.948 30.300 -0.004 0.000 1.176 45 R HN 0.329 nan 8.270 nan 0.000 0.447 46 L N 6.105 127.386 121.223 0.096 0.000 2.500 46 L HA 0.130 4.470 4.340 0.000 0.000 0.272 46 L C 0.044 176.809 176.870 -0.175 0.000 1.149 46 L CA 0.579 55.310 54.840 -0.182 0.000 0.897 46 L CB 0.658 42.636 42.059 -0.135 0.000 1.178 46 L HN 0.859 nan 8.230 nan 0.000 0.473 47 L N 5.207 126.310 121.223 -0.201 0.000 2.269 47 L HA 0.295 4.635 4.340 0.000 0.000 0.200 47 L C 0.049 176.879 176.870 -0.067 0.000 1.069 47 L CA 0.283 55.021 54.840 -0.169 0.000 0.804 47 L CB 0.077 42.020 42.059 -0.193 0.000 0.987 47 L HN 0.466 nan 8.230 nan 0.000 0.468 48 I N -0.286 120.284 120.570 -0.001 0.000 2.722 48 I HA 0.226 4.396 4.170 0.000 0.000 0.295 48 I C -0.679 175.499 176.117 0.101 0.000 1.161 48 I CA -0.396 60.959 61.300 0.091 0.000 1.032 48 I CB 2.216 40.332 38.000 0.193 0.000 1.244 48 I HN 0.001 nan 8.210 nan 0.000 0.421 49 K N 4.702 125.180 120.400 0.131 0.000 2.259 49 K HA 0.564 4.884 4.320 0.000 0.000 0.249 49 K C -1.046 175.768 176.600 0.356 0.000 0.942 49 K CA -0.683 55.733 56.287 0.214 0.000 0.816 49 K CB 1.185 33.705 32.500 0.034 0.000 1.155 49 K HN 0.507 nan 8.250 nan 0.000 0.428 50 Y N 1.169 121.661 120.300 0.319 0.000 3.027 50 Y HA -0.345 4.205 4.550 0.000 0.000 0.195 50 Y C 1.099 177.057 175.900 0.095 0.000 1.381 50 Y CA 0.872 59.031 58.100 0.099 0.000 1.015 50 Y CB -2.179 36.352 38.460 0.118 0.000 1.329 50 Y HN 1.069 nan 8.280 nan 0.000 0.462 51 A N -1.210 121.712 122.820 0.171 0.000 3.976 51 A HA -0.427 3.894 4.320 0.000 0.000 0.246 51 A C 1.725 179.494 177.584 0.309 0.000 0.591 51 A CA 2.943 55.149 52.037 0.282 0.000 1.143 51 A CB -1.974 17.240 19.000 0.357 0.000 1.238 51 A HN 1.749 nan 8.150 nan 0.000 0.666 52 S N -1.446 114.402 115.700 0.246 0.000 2.800 52 S HA 0.305 4.775 4.470 0.000 0.000 0.266 52 S C -0.128 174.563 174.600 0.153 0.000 1.029 52 S CA 0.463 58.775 58.200 0.187 0.000 1.302 52 S CB -0.015 63.278 63.200 0.156 0.000 1.212 52 S HN 0.692 nan 8.310 nan 0.000 0.683 53 E N 3.020 123.323 120.200 0.172 0.000 2.313 53 E HA 0.436 4.786 4.350 0.000 0.000 0.276 53 E C -0.065 176.600 176.600 0.110 0.000 1.031 53 E CA -0.214 56.267 56.400 0.134 0.000 0.857 53 E CB 1.092 30.884 29.700 0.152 0.000 1.040 53 E HN 0.500 nan 8.360 nan 0.000 0.408 54 S N 2.257 118.006 115.700 0.080 0.000 2.603 54 S HA 0.376 4.846 4.470 0.000 0.000 0.268 54 S C -0.121 174.506 174.600 0.044 0.000 1.317 54 S CA -0.680 57.558 58.200 0.063 0.000 1.012 54 S CB 0.507 63.742 63.200 0.057 0.000 0.926 54 S HN 0.338 nan 8.310 nan 0.000 0.539 55 I N 1.719 122.304 120.570 0.024 0.000 2.433 55 I HA 0.324 4.494 4.170 0.000 0.000 0.292 55 I C 0.364 176.484 176.117 0.005 0.000 1.001 55 I CA -0.101 61.202 61.300 0.005 0.000 1.119 55 I CB 1.832 39.816 38.000 -0.026 0.000 1.289 55 I HN 0.720 nan 8.210 nan 0.000 0.438 56 S N 4.019 119.723 115.700 0.007 0.000 2.558 56 S HA 0.301 4.771 4.470 0.000 0.000 0.293 56 S C 1.215 175.817 174.600 0.004 0.000 1.292 56 S CA 1.028 59.233 58.200 0.009 0.000 1.063 56 S CB 0.054 63.259 63.200 0.008 0.000 0.831 56 S HN 1.154 nan 8.310 nan 0.000 0.499 57 G N 2.286 111.093 108.800 0.011 0.000 2.179 57 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 57 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 57 G C 0.037 174.942 174.900 0.008 0.000 0.977 57 G CA -0.233 44.873 45.100 0.010 0.000 0.641 57 G HN 0.565 nan 8.290 nan 0.000 0.533 58 I N 1.845 122.419 120.570 0.007 0.000 2.365 58 I HA 0.359 4.529 4.170 0.000 0.000 0.291 58 I C -1.574 174.598 176.117 0.092 0.000 1.004 58 I CA -3.215 58.085 61.300 -0.000 0.000 1.311 58 I CB 0.568 38.536 38.000 -0.054 0.000 1.401 58 I HN -0.140 nan 8.210 nan 0.000 0.491 59 P HA 0.016 nan 4.420 nan 0.000 0.265 59 P C 0.962 178.404 177.300 0.237 0.000 1.187 59 P CA 0.098 63.330 63.100 0.220 0.000 0.766 59 P CB 0.480 32.365 31.700 0.308 0.000 0.820 60 S N 3.230 119.007 115.700 0.127 0.000 2.469 60 S HA -0.218 4.252 4.470 0.000 0.000 0.238 60 S C 1.503 176.142 174.600 0.064 0.000 0.998 60 S CA 0.787 59.041 58.200 0.090 0.000 0.957 60 S CB -0.657 62.571 63.200 0.046 0.000 0.764 60 S HN 0.591 nan 8.310 nan 0.000 0.514 61 R N -0.038 120.472 120.500 0.016 0.000 2.237 61 R HA 0.110 4.450 4.340 0.000 0.000 0.219 61 R C -0.418 175.750 176.300 -0.219 0.000 1.080 61 R CA 0.398 56.412 56.100 -0.143 0.000 0.995 61 R CB -0.632 29.506 30.300 -0.269 0.000 0.875 61 R HN 0.431 nan 8.270 nan 0.000 0.462 62 F N 1.956 121.900 119.950 -0.011 0.000 2.404 62 F HA 0.324 4.851 4.527 0.000 0.000 0.345 62 F C 0.480 176.261 175.800 -0.032 0.000 1.110 62 F CA -0.318 57.666 58.000 -0.026 0.000 1.130 62 F CB 1.647 40.645 39.000 -0.003 0.000 1.129 62 F HN 0.089 nan 8.300 nan 0.000 0.500 63 S N 1.314 117.078 115.700 0.107 0.000 2.570 63 S HA 0.915 5.385 4.470 0.000 0.000 0.270 63 S C -0.804 173.795 174.600 -0.002 0.000 1.149 63 S CA -0.821 57.414 58.200 0.058 0.000 0.837 63 S CB 1.666 64.886 63.200 0.033 0.000 1.124 63 S HN 0.936 nan 8.310 nan 0.000 0.465 64 G N 0.175 108.997 108.800 0.037 0.000 2.519 64 G HA2 0.777 4.737 3.960 0.000 0.000 0.307 64 G HA3 0.777 4.737 3.960 0.000 0.000 0.307 64 G C -0.732 174.250 174.900 0.137 0.000 1.266 64 G CA -0.382 44.751 45.100 0.055 0.000 0.970 64 G HN 1.663 nan 8.290 nan 0.000 0.481 65 S N -1.091 114.722 115.700 0.188 0.000 2.638 65 S HA 0.951 5.421 4.470 0.000 0.000 0.274 65 S C -0.157 174.591 174.600 0.247 0.000 1.157 65 S CA -0.037 58.269 58.200 0.176 0.000 0.826 65 S CB 1.714 64.966 63.200 0.088 0.000 1.139 65 S HN 2.664 nan 8.310 nan 0.000 0.474 66 G N -0.296 108.588 108.800 0.140 0.000 2.525 66 G HA2 0.405 4.365 3.960 0.000 0.000 0.685 66 G HA3 0.405 4.365 3.960 0.000 0.000 0.685 66 G C -0.718 174.165 174.900 -0.028 0.000 1.285 66 G CA -0.224 44.850 45.100 -0.042 0.000 0.849 66 G HN 1.666 nan 8.290 nan 0.000 0.653 67 S N -0.155 115.360 115.700 -0.308 0.000 2.535 67 S HA 0.902 5.372 4.470 0.000 0.000 0.272 67 S C 0.858 175.331 174.600 -0.212 0.000 1.149 67 S CA 1.441 59.595 58.200 -0.077 0.000 0.888 67 S CB 1.111 64.329 63.200 0.030 0.000 1.110 67 S HN 2.937 nan 8.310 nan 0.000 0.463 68 G N 2.849 111.661 108.800 0.019 0.000 3.692 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 68 G C 0.807 175.752 174.900 0.074 0.000 1.733 68 G CA 1.132 46.244 45.100 0.021 0.000 1.144 68 G HN 1.846 nan 8.290 nan 0.000 0.602 69 T N -2.390 112.108 114.554 -0.094 0.000 2.986 69 T HA 0.398 4.748 4.350 0.000 0.000 0.264 69 T C -0.132 174.506 174.700 -0.103 0.000 0.964 69 T CA 1.019 63.140 62.100 0.035 0.000 0.895 69 T CB 0.805 69.693 68.868 0.032 0.000 1.163 69 T HN 0.418 nan 8.240 nan 0.000 0.517 70 D N 1.306 121.418 120.400 -0.480 0.000 2.414 70 D HA 0.524 5.164 4.640 0.000 0.000 0.232 70 D C -1.326 174.545 176.300 -0.714 0.000 1.070 70 D CA -0.239 53.531 54.000 -0.384 0.000 0.839 70 D CB 1.214 41.893 40.800 -0.203 0.000 1.079 70 D HN 0.255 nan 8.370 nan 0.000 0.521 71 F N 0.254 120.301 119.950 0.163 0.000 2.561 71 F HA 0.449 4.976 4.527 0.000 0.000 0.321 71 F C 0.624 176.651 175.800 0.378 0.000 1.065 71 F CA -0.627 57.533 58.000 0.267 0.000 0.934 71 F CB 2.239 41.416 39.000 0.294 0.000 1.215 71 F HN -0.115 nan 8.300 nan 0.000 0.471 72 T N 3.230 118.075 114.554 0.485 0.000 2.928 72 T HA 0.473 4.823 4.350 0.000 0.000 0.296 72 T C -1.447 173.241 174.700 -0.019 0.000 1.000 72 T CA -0.445 61.805 62.100 0.249 0.000 0.989 72 T CB 1.548 70.477 68.868 0.101 0.000 1.005 72 T HN 0.425 nan 8.240 nan 0.000 0.442 73 L N 3.006 123.957 121.223 -0.454 0.000 2.289 73 L HA 0.780 5.120 4.340 0.000 0.000 0.285 73 L C -0.407 176.324 176.870 -0.230 0.000 1.049 73 L CA 0.281 54.663 54.840 -0.764 0.000 0.804 73 L CB 1.321 42.399 42.059 -1.635 0.000 1.195 73 L HN 0.601 nan 8.230 nan 0.000 0.428 74 S N 5.338 120.941 115.700 -0.162 0.000 2.542 74 S HA 0.692 5.162 4.470 0.000 0.000 0.293 74 S C -0.664 173.841 174.600 -0.158 0.000 1.089 74 S CA -0.452 57.663 58.200 -0.142 0.000 0.961 74 S CB 1.486 64.616 63.200 -0.116 0.000 1.062 74 S HN 0.515 nan 8.310 nan 0.000 0.483 75 I N 3.516 123.943 120.570 -0.239 0.000 2.448 75 I HA 0.250 4.420 4.170 0.000 0.000 0.281 75 I C -0.663 175.290 176.117 -0.275 0.000 1.027 75 I CA -0.830 60.253 61.300 -0.361 0.000 1.111 75 I CB 1.311 39.050 38.000 -0.435 0.000 1.236 75 I HN 0.633 nan 8.210 nan 0.000 0.452 76 N N 4.261 122.823 118.700 -0.230 0.000 2.497 76 N HA 0.152 4.892 4.740 0.000 0.000 0.271 76 N C 0.057 175.464 175.510 -0.171 0.000 1.142 76 N CA -0.183 52.769 53.050 -0.164 0.000 0.965 76 N CB 1.412 39.830 38.487 -0.117 0.000 1.077 76 N HN 0.528 nan 8.380 nan 0.000 0.462 77 S N 0.709 116.324 115.700 -0.142 0.000 3.391 77 S HA -0.169 4.301 4.470 0.000 0.000 0.458 77 S C -0.174 174.336 174.600 -0.150 0.000 0.812 77 S CA 0.163 58.289 58.200 -0.123 0.000 1.366 77 S CB -1.035 62.107 63.200 -0.096 0.000 0.943 77 S HN 0.801 nan 8.310 nan 0.000 0.680 78 V N 4.502 124.326 119.914 -0.151 0.000 2.811 78 V HA 0.457 4.577 4.120 0.000 0.000 0.302 78 V C 0.585 176.624 176.094 -0.092 0.000 1.063 78 V CA 0.291 62.502 62.300 -0.148 0.000 1.088 78 V CB 1.297 33.042 31.823 -0.130 0.000 0.982 78 V HN 0.784 nan 8.190 nan 0.000 0.485 79 E N 3.085 123.246 120.200 -0.065 0.000 2.249 79 E HA 0.307 4.657 4.350 0.000 0.000 0.263 79 E C 0.889 177.487 176.600 -0.004 0.000 0.950 79 E CA 0.122 56.504 56.400 -0.030 0.000 0.827 79 E CB 1.699 31.391 29.700 -0.013 0.000 1.220 79 E HN 0.814 nan 8.360 nan 0.000 0.411 80 S N 1.003 116.696 115.700 -0.013 0.000 2.400 80 S HA -0.206 4.264 4.470 0.000 0.000 0.232 80 S C 1.211 175.820 174.600 0.014 0.000 1.025 80 S CA 1.373 59.565 58.200 -0.014 0.000 0.993 80 S CB -0.317 62.861 63.200 -0.038 0.000 0.808 80 S HN 0.465 nan 8.310 nan 0.000 0.478 81 E N 1.607 121.827 120.200 0.033 0.000 2.516 81 E HA 0.064 4.414 4.350 0.000 0.000 0.199 81 E C 0.812 177.479 176.600 0.113 0.000 1.069 81 E CA 0.671 57.104 56.400 0.056 0.000 0.876 81 E CB -0.349 29.385 29.700 0.057 0.000 0.843 81 E HN 0.571 nan 8.360 nan 0.000 0.530 82 D N 0.305 120.794 120.400 0.147 0.000 2.349 82 D HA 0.016 4.656 4.640 0.000 0.000 0.224 82 D C 0.389 176.870 176.300 0.301 0.000 1.029 82 D CA 0.100 54.267 54.000 0.280 0.000 0.879 82 D CB 0.079 41.030 40.800 0.251 0.000 0.906 82 D HN 0.257 nan 8.370 nan 0.000 0.528 83 I N 1.298 121.972 120.570 0.173 0.000 2.741 83 I HA 0.067 4.237 4.170 0.000 0.000 0.288 83 I C 0.669 176.856 176.117 0.117 0.000 1.192 83 I CA 0.391 61.781 61.300 0.151 0.000 1.426 83 I CB 0.153 38.192 38.000 0.064 0.000 1.367 83 I HN -0.001 nan 8.210 nan 0.000 0.563 84 A N 6.000 128.894 122.820 0.123 0.000 2.343 84 A HA 0.320 4.640 4.320 0.000 0.000 0.296 84 A C -1.759 175.757 177.584 -0.113 0.000 1.020 84 A CA -0.821 51.178 52.037 -0.063 0.000 0.579 84 A CB 0.615 19.463 19.000 -0.254 0.000 1.441 84 A HN 0.532 nan 8.150 nan 0.000 0.552 85 D N -0.118 120.101 120.400 -0.301 0.000 2.163 85 D HA 0.618 5.258 4.640 0.000 0.000 0.248 85 D C -1.534 174.313 176.300 -0.756 0.000 1.035 85 D CA 0.655 54.417 54.000 -0.397 0.000 0.872 85 D CB 1.131 41.669 40.800 -0.437 0.000 1.183 85 D HN 0.357 nan 8.370 nan 0.000 0.445 86 Y N 0.977 120.962 120.300 -0.526 0.000 2.350 86 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 86 Y C -0.556 175.147 175.900 -0.328 0.000 0.961 86 Y CA -0.755 57.094 58.100 -0.418 0.000 1.100 86 Y CB 1.310 39.342 38.460 -0.713 0.000 1.179 86 Y HN 0.237 nan 8.280 nan 0.000 0.454 87 Y N 1.786 122.259 120.300 0.289 0.000 2.462 87 Y HA 0.577 5.127 4.550 0.000 0.000 0.346 87 Y C 0.045 176.073 175.900 0.213 0.000 0.976 87 Y CA -1.270 56.979 58.100 0.249 0.000 1.044 87 Y CB 1.512 40.081 38.460 0.182 0.000 1.230 87 Y HN 0.717 nan 8.280 nan 0.000 0.455 88 c N 1.240 119.861 118.600 0.034 0.000 2.399 88 c HA 0.815 5.385 4.570 0.000 0.000 0.348 88 c C -0.631 173.324 174.090 -0.226 0.000 1.183 88 c CA -0.695 55.300 56.329 -0.557 0.000 2.023 88 c CB 1.294 43.070 42.510 -1.222 0.000 2.361 88 c HN 0.921 nan 8.230 nan 0.000 0.521 89 Q N 1.403 120.950 119.800 -0.421 0.000 2.289 89 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 89 Q C -1.455 174.160 176.000 -0.643 0.000 1.038 89 Q CA -0.126 55.314 55.803 -0.605 0.000 0.812 89 Q CB 2.120 30.439 28.738 -0.699 0.000 1.300 89 Q HN 0.942 nan 8.270 nan 0.000 0.427 90 Q N 1.909 121.357 119.800 -0.587 0.000 2.266 90 Q HA 0.491 4.831 4.340 0.000 0.000 0.261 90 Q C -1.096 174.640 176.000 -0.440 0.000 0.985 90 Q CA -0.464 55.024 55.803 -0.524 0.000 0.873 90 Q CB 1.562 30.072 28.738 -0.381 0.000 1.306 90 Q HN 0.610 nan 8.270 nan 0.000 0.447 91 N N 0.884 119.355 118.700 -0.382 0.000 2.547 91 N HA 0.120 4.860 4.740 0.000 0.000 0.285 91 N C -0.529 174.912 175.510 -0.114 0.000 1.600 91 N CA 0.000 52.912 53.050 -0.230 0.000 0.872 91 N CB 0.153 38.535 38.487 -0.176 0.000 1.412 91 N HN 0.789 nan 8.380 nan 0.000 0.489 92 N N -0.272 118.362 118.700 -0.111 0.000 2.416 92 N HA 0.090 4.830 4.740 0.000 0.000 0.177 92 N C -0.933 174.583 175.510 0.009 0.000 1.036 92 N CA 0.719 53.753 53.050 -0.027 0.000 0.901 92 N CB 0.227 38.700 38.487 -0.023 0.000 0.976 92 N HN 0.227 nan 8.380 nan 0.000 0.444 93 N N -0.970 117.725 118.700 -0.009 0.000 2.295 93 N HA 0.192 4.932 4.740 0.000 0.000 0.293 93 N C -1.934 173.615 175.510 0.066 0.000 1.040 93 N CA -0.634 52.444 53.050 0.048 0.000 0.840 93 N CB 0.927 39.432 38.487 0.031 0.000 1.468 93 N HN 0.175 nan 8.380 nan 0.000 0.478 94 W N 4.729 126.009 121.300 -0.033 0.000 2.216 94 W HA 0.356 5.016 4.660 0.000 0.000 0.326 94 W C -1.951 174.550 176.519 -0.031 0.000 1.319 94 W CA -0.831 56.495 57.345 -0.032 0.000 1.213 94 W CB 0.583 30.031 29.460 -0.019 0.000 1.171 94 W HN 0.370 nan 8.180 nan 0.000 0.557 95 P HA 0.103 nan 4.420 nan 0.000 0.286 95 P C -0.481 176.474 177.300 -0.574 0.000 1.261 95 P CA -0.415 61.947 63.100 -1.230 0.000 0.821 95 P CB 1.519 32.385 31.700 -1.390 0.000 1.013 96 T N 1.498 115.750 114.554 -0.503 0.000 2.946 96 T HA 0.286 4.636 4.350 0.000 0.000 0.311 96 T C 0.108 174.572 174.700 -0.393 0.000 1.063 96 T CA 0.505 62.376 62.100 -0.383 0.000 1.139 96 T CB -0.468 68.197 68.868 -0.337 0.000 0.994 96 T HN 0.710 nan 8.240 nan 0.000 0.547 97 T N 1.842 116.140 114.554 -0.426 0.000 2.883 97 T HA 0.738 5.088 4.350 0.000 0.000 0.296 97 T C -1.128 173.291 174.700 -0.467 0.000 1.117 97 T CA -0.853 61.060 62.100 -0.312 0.000 1.006 97 T CB 1.169 69.925 68.868 -0.188 0.000 1.191 97 T HN 0.425 nan 8.240 nan 0.000 0.508 98 F N -0.196 119.652 119.950 -0.170 0.000 2.561 98 F HA 0.732 5.259 4.527 0.000 0.000 0.321 98 F C 1.084 176.819 175.800 -0.108 0.000 1.065 98 F CA -0.698 57.206 58.000 -0.160 0.000 0.934 98 F CB 1.856 40.721 39.000 -0.224 0.000 1.215 98 F HN 1.028 nan 8.300 nan 0.000 0.471 99 G N -0.062 108.825 108.800 0.145 0.000 2.580 99 G HA2 0.438 4.398 3.960 0.000 0.000 0.278 99 G HA3 0.438 4.398 3.960 0.000 0.000 0.278 99 G C 0.441 175.464 174.900 0.205 0.000 1.212 99 G CA -0.201 44.978 45.100 0.132 0.000 0.939 99 G HN 0.887 nan 8.290 nan 0.000 0.513 100 A N -0.849 122.083 122.820 0.188 0.000 2.235 100 A HA 0.535 4.855 4.320 0.000 0.000 0.208 100 A C 1.484 179.283 177.584 0.358 0.000 1.172 100 A CA 1.289 53.453 52.037 0.212 0.000 0.786 100 A CB -1.010 18.072 19.000 0.137 0.000 0.804 100 A HN 2.546 nan 8.150 nan 0.000 0.479 101 G N -2.046 106.982 108.800 0.381 0.000 2.733 101 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 101 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 101 G C -0.408 174.562 174.900 0.118 0.000 1.373 101 G CA -0.307 44.903 45.100 0.184 0.000 0.838 101 G HN 0.663 nan 8.290 nan 0.000 0.588 102 T N 1.423 116.025 114.554 0.080 0.000 2.812 102 T HA 0.551 4.901 4.350 0.000 0.000 0.282 102 T C 0.204 175.012 174.700 0.180 0.000 0.990 102 T CA -0.522 61.702 62.100 0.207 0.000 0.960 102 T CB 1.566 70.696 68.868 0.437 0.000 0.948 102 T HN 0.710 nan 8.240 nan 0.000 0.438 103 K N 3.447 123.954 120.400 0.179 0.000 2.211 103 K HA 0.506 4.826 4.320 0.000 0.000 0.275 103 K C -0.891 175.862 176.600 0.256 0.000 1.024 103 K CA -0.793 55.596 56.287 0.170 0.000 0.887 103 K CB 0.665 33.234 32.500 0.116 0.000 1.084 103 K HN 0.338 nan 8.250 nan 0.000 0.463 104 L N 4.241 125.658 121.223 0.323 0.000 2.264 104 L HA 0.321 4.661 4.340 0.000 0.000 0.289 104 L C -0.997 175.998 176.870 0.208 0.000 1.044 104 L CA 0.334 55.362 54.840 0.314 0.000 0.807 104 L CB 1.108 43.443 42.059 0.460 0.000 1.192 104 L HN 0.677 nan 8.230 nan 0.000 0.425 105 E N 5.087 125.383 120.200 0.161 0.000 2.212 105 E HA 0.436 4.786 4.350 0.000 0.000 0.268 105 E C -1.351 175.317 176.600 0.113 0.000 0.902 105 E CA -0.955 55.536 56.400 0.152 0.000 0.779 105 E CB 2.177 31.987 29.700 0.183 0.000 1.172 105 E HN 0.379 nan 8.360 nan 0.000 0.409 106 L N 2.911 124.189 121.223 0.091 0.000 2.295 106 L HA 0.369 4.709 4.340 0.000 0.000 0.285 106 L C 0.115 176.993 176.870 0.013 0.000 1.035 106 L CA -0.294 54.561 54.840 0.025 0.000 0.806 106 L CB 1.199 43.240 42.059 -0.030 0.000 1.214 106 L HN 0.463 nan 8.230 nan 0.000 0.426 107 K N 3.554 123.947 120.400 -0.012 0.000 2.107 107 K HA 0.561 4.881 4.320 0.000 0.000 0.251 107 K C -0.082 176.344 176.600 -0.289 0.000 1.012 107 K CA -0.570 55.691 56.287 -0.042 0.000 0.920 107 K CB 1.519 34.040 32.500 0.035 0.000 1.033 107 K HN 0.450 nan 8.250 nan 0.000 0.478 108 R N 0.086 120.283 120.500 -0.504 0.000 2.774 108 R HA 0.076 4.416 4.340 0.000 0.000 0.279 108 R C -1.342 174.758 176.300 -0.333 0.000 1.022 108 R CA -0.471 55.336 56.100 -0.489 0.000 0.855 108 R CB 1.083 30.953 30.300 -0.716 0.000 1.279 108 R HN 0.875 nan 8.270 nan 0.000 0.485 109 T N -0.415 114.055 114.554 -0.140 0.000 2.898 109 T HA 0.274 4.624 4.350 0.000 0.000 0.301 109 T C 0.652 175.448 174.700 0.160 0.000 1.049 109 T CA -0.633 61.481 62.100 0.023 0.000 1.095 109 T CB 0.818 69.700 68.868 0.023 0.000 0.976 109 T HN 0.271 nan 8.240 nan 0.000 0.539 110 V N 1.846 121.902 119.914 0.236 0.000 2.694 110 V HA 0.435 4.555 4.120 0.000 0.000 0.306 110 V C 0.746 176.996 176.094 0.260 0.000 1.054 110 V CA 0.211 62.701 62.300 0.318 0.000 1.161 110 V CB -0.217 31.738 31.823 0.219 0.000 0.916 110 V HN 1.260 nan 8.190 nan 0.000 0.490 111 A N 4.483 127.500 122.820 0.327 0.000 2.381 111 A HA 0.830 5.150 4.320 0.000 0.000 0.299 111 A C -0.083 177.634 177.584 0.220 0.000 1.049 111 A CA -0.179 51.994 52.037 0.226 0.000 0.715 111 A CB 1.334 20.452 19.000 0.196 0.000 1.222 111 A HN 1.328 nan 8.150 nan 0.000 0.428 112 A N 4.020 126.927 122.820 0.144 0.000 2.371 112 A HA 0.732 5.052 4.320 0.000 0.000 0.257 112 A C -2.202 175.381 177.584 -0.002 0.000 1.089 112 A CA -1.237 50.834 52.037 0.057 0.000 0.794 112 A CB -0.242 18.797 19.000 0.065 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.239 nan 4.420 nan 0.000 0.277 113 P C -0.632 176.654 177.300 -0.022 0.000 1.240 113 P CA -0.238 62.856 63.100 -0.011 0.000 0.798 113 P CB 1.083 32.635 31.700 -0.247 0.000 0.979 114 S N 0.567 116.295 115.700 0.047 0.000 2.457 114 S HA 0.376 4.846 4.470 0.000 0.000 0.289 114 S C 0.052 174.568 174.600 -0.140 0.000 1.163 114 S CA -0.596 57.564 58.200 -0.067 0.000 1.078 114 S CB 0.674 63.911 63.200 0.062 0.000 0.987 114 S HN 0.197 nan 8.310 nan 0.000 0.482 115 V N 4.316 123.998 119.914 -0.388 0.000 2.483 115 V HA 0.624 4.744 4.120 0.000 0.000 0.295 115 V C -0.921 174.796 176.094 -0.628 0.000 1.035 115 V CA -0.575 61.527 62.300 -0.331 0.000 0.896 115 V CB 0.662 32.342 31.823 -0.240 0.000 0.986 115 V HN 0.762 nan 8.190 nan 0.000 0.447 116 F N 3.930 123.803 119.950 -0.128 0.000 2.588 116 F HA 0.675 5.202 4.527 0.000 0.000 0.310 116 F C -0.285 175.303 175.800 -0.353 0.000 1.082 116 F CA -0.670 57.164 58.000 -0.277 0.000 0.929 116 F CB 1.984 40.747 39.000 -0.395 0.000 1.254 116 F HN 0.342 nan 8.300 nan 0.000 0.455 117 I N 2.377 122.822 120.570 -0.209 0.000 2.569 117 I HA 0.617 4.787 4.170 0.000 0.000 0.296 117 I C -1.771 174.231 176.117 -0.192 0.000 1.028 117 I CA -0.679 60.594 61.300 -0.045 0.000 1.082 117 I CB 1.355 39.472 38.000 0.194 0.000 1.264 117 I HN 0.451 nan 8.210 nan 0.000 0.429 118 F N 7.788 127.888 119.950 0.249 0.000 2.493 118 F HA 0.571 5.098 4.527 0.000 0.000 0.329 118 F C -2.187 173.606 175.800 -0.013 0.000 1.126 118 F CA -2.121 55.923 58.000 0.074 0.000 0.937 118 F CB 1.479 40.513 39.000 0.057 0.000 1.146 118 F HN 0.258 nan 8.300 nan 0.000 0.442 119 P HA 0.226 nan 4.420 nan 0.000 0.276 119 P C -2.702 174.492 177.300 -0.177 0.000 1.252 119 P CA -1.523 61.318 63.100 -0.431 0.000 0.802 119 P CB 0.516 31.642 31.700 -0.956 0.000 1.035 120 P HA 0.050 nan 4.420 nan 0.000 0.274 120 P C 0.045 177.226 177.300 -0.198 0.000 1.231 120 P CA 0.003 62.946 63.100 -0.261 0.000 0.790 120 P CB 0.399 31.811 31.700 -0.479 0.000 0.951 121 S N 0.391 116.004 115.700 -0.146 0.000 2.601 121 S HA 0.140 4.610 4.470 0.000 0.000 0.271 121 S C 0.845 175.392 174.600 -0.088 0.000 1.305 121 S CA -0.459 57.681 58.200 -0.101 0.000 1.022 121 S CB 0.449 63.598 63.200 -0.085 0.000 0.940 121 S HN 0.324 nan 8.310 nan 0.000 0.525 122 D N 0.872 121.240 120.400 -0.052 0.000 2.178 122 D HA -0.117 4.523 4.640 0.000 0.000 0.201 122 D C 1.663 177.942 176.300 -0.035 0.000 0.980 122 D CA 1.184 55.166 54.000 -0.030 0.000 0.842 122 D CB -0.219 40.575 40.800 -0.010 0.000 0.948 122 D HN 0.832 nan 8.370 nan 0.000 0.472 123 E N 0.628 120.802 120.200 -0.042 0.000 2.038 123 E HA -0.236 4.114 4.350 0.000 0.000 0.195 123 E C 2.015 178.587 176.600 -0.047 0.000 1.000 123 E CA 1.040 57.416 56.400 -0.040 0.000 0.803 123 E CB 0.026 29.701 29.700 -0.042 0.000 0.750 123 E HN 0.274 nan 8.360 nan 0.000 0.448 124 Q N 0.342 120.103 119.800 -0.065 0.000 2.119 124 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 124 Q C 2.431 178.388 176.000 -0.070 0.000 0.972 124 Q CA 0.956 56.715 55.803 -0.073 0.000 0.847 124 Q CB -0.067 28.612 28.738 -0.098 0.000 0.903 124 Q HN 0.345 nan 8.270 nan 0.000 0.433 125 L N 0.523 121.700 121.223 -0.076 0.000 2.081 125 L HA -0.233 4.107 4.340 0.000 0.000 0.212 125 L C 2.334 179.191 176.870 -0.021 0.000 1.080 125 L CA 1.473 56.281 54.840 -0.054 0.000 0.754 125 L CB -0.326 41.716 42.059 -0.027 0.000 0.893 125 L HN 0.167 nan 8.230 nan 0.000 0.433 126 K N -0.084 120.305 120.400 -0.019 0.000 2.281 126 K HA -0.141 4.179 4.320 0.000 0.000 0.203 126 K C 2.110 178.703 176.600 -0.012 0.000 1.046 126 K CA 1.496 57.777 56.287 -0.010 0.000 0.938 126 K CB -0.141 32.352 32.500 -0.011 0.000 0.737 126 K HN 0.390 nan 8.250 nan 0.000 0.458 127 S N -1.224 114.463 115.700 -0.021 0.000 2.562 127 S HA 0.105 4.575 4.470 0.000 0.000 0.221 127 S C 1.471 176.062 174.600 -0.016 0.000 0.975 127 S CA 0.410 58.598 58.200 -0.020 0.000 0.918 127 S CB 0.341 63.523 63.200 -0.029 0.000 0.772 127 S HN 0.417 nan 8.310 nan 0.000 0.531 128 G N 0.529 109.321 108.800 -0.012 0.000 2.194 128 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 128 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 128 G C 0.214 175.110 174.900 -0.007 0.000 0.987 128 G CA 0.330 45.428 45.100 -0.003 0.000 0.635 128 G HN 1.403 nan 8.290 nan 0.000 0.520 129 T N -2.062 112.475 114.554 -0.029 0.000 2.906 129 T HA 0.890 5.240 4.350 0.000 0.000 0.295 129 T C -0.540 174.102 174.700 -0.096 0.000 1.075 129 T CA 0.485 62.559 62.100 -0.044 0.000 1.005 129 T CB 2.206 71.049 68.868 -0.041 0.000 1.136 129 T HN 1.856 nan 8.240 nan 0.000 0.498 130 A N 1.883 124.626 122.820 -0.129 0.000 2.330 130 A HA 0.731 5.051 4.320 0.000 0.000 0.313 130 A C -0.189 177.260 177.584 -0.224 0.000 1.124 130 A CA -0.772 51.108 52.037 -0.262 0.000 0.774 130 A CB 1.334 20.055 19.000 -0.466 0.000 1.198 130 A HN 0.824 nan 8.150 nan 0.000 0.465 131 S N 1.055 116.629 115.700 -0.211 0.000 2.437 131 S HA 0.563 5.033 4.470 0.000 0.000 0.305 131 S C -0.360 174.156 174.600 -0.141 0.000 1.109 131 S CA -0.485 57.622 58.200 -0.155 0.000 1.099 131 S CB 1.368 64.507 63.200 -0.102 0.000 1.004 131 S HN 0.601 nan 8.310 nan 0.000 0.475 132 V N 4.041 123.873 119.914 -0.137 0.000 2.384 132 V HA 0.492 4.612 4.120 0.000 0.000 0.287 132 V C -0.230 175.967 176.094 0.172 0.000 1.020 132 V CA -0.659 61.652 62.300 0.019 0.000 0.850 132 V CB 1.450 33.260 31.823 -0.023 0.000 0.987 132 V HN 0.657 nan 8.190 nan 0.000 0.436 133 V N 3.687 123.849 119.914 0.414 0.000 2.581 133 V HA 0.480 4.600 4.120 0.000 0.000 0.303 133 V C -0.222 176.289 176.094 0.696 0.000 1.041 133 V CA -0.501 62.119 62.300 0.534 0.000 0.907 133 V CB 1.931 33.972 31.823 0.364 0.000 0.994 133 V HN 1.000 nan 8.190 nan 0.000 0.442 134 c N 6.273 125.239 118.600 0.611 0.000 2.369 134 c HA 0.788 5.358 4.570 0.000 0.000 0.322 134 c C -0.659 173.601 174.090 0.284 0.000 1.258 134 c CA -0.605 55.910 56.329 0.311 0.000 1.487 134 c CB 0.458 42.926 42.510 -0.069 0.000 2.165 134 c HN 0.854 nan 8.230 nan 0.000 0.483 135 L N 6.577 127.971 121.223 0.285 0.000 2.313 135 L HA 0.780 5.120 4.340 0.000 0.000 0.283 135 L C -1.306 175.723 176.870 0.266 0.000 1.013 135 L CA -0.125 54.910 54.840 0.324 0.000 0.816 135 L CB 1.355 43.683 42.059 0.448 0.000 1.236 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 L N 5.275 126.643 121.223 0.241 0.000 2.295 136 L HA 0.514 4.854 4.340 0.000 0.000 0.281 136 L C -0.461 176.657 176.870 0.412 0.000 1.018 136 L CA -0.054 54.904 54.840 0.197 0.000 0.841 136 L CB 0.937 42.990 42.059 -0.010 0.000 1.218 136 L HN 0.611 nan 8.230 nan 0.000 0.424 137 N N 2.855 121.780 118.700 0.375 0.000 2.421 137 N HA 0.347 5.087 4.740 0.000 0.000 0.285 137 N C -0.631 175.060 175.510 0.300 0.000 1.027 137 N CA -0.288 52.965 53.050 0.339 0.000 0.918 137 N CB 0.777 39.469 38.487 0.341 0.000 1.152 137 N HN 0.366 nan 8.380 nan 0.000 0.485 138 N N 1.682 120.485 118.700 0.170 0.000 2.642 138 N HA -0.227 4.513 4.740 0.000 0.000 0.269 138 N C -1.336 174.247 175.510 0.123 0.000 1.073 138 N CA 0.939 54.030 53.050 0.068 0.000 0.748 138 N CB -1.560 36.973 38.487 0.077 0.000 0.894 138 N HN 0.469 nan 8.380 nan 0.000 0.548 139 F N -1.429 118.566 119.950 0.075 0.000 2.631 139 F HA 0.853 5.380 4.527 0.000 0.000 0.328 139 F C -0.469 175.471 175.800 0.233 0.000 1.067 139 F CA -1.472 56.534 58.000 0.011 0.000 0.969 139 F CB 1.457 40.255 39.000 -0.336 0.000 1.332 139 F HN 0.057 nan 8.300 nan 0.000 0.490 140 Y N 1.853 122.363 120.300 0.349 0.000 2.480 140 Y HA 0.516 5.066 4.550 0.000 0.000 0.329 140 Y C -2.986 173.211 175.900 0.496 0.000 1.127 140 Y CA -2.160 56.169 58.100 0.381 0.000 1.037 140 Y CB 2.510 41.095 38.460 0.208 0.000 1.320 140 Y HN 0.552 nan 8.280 nan 0.000 0.446 141 P HA 0.175 nan 4.420 nan 0.000 0.277 141 P C 0.089 177.340 177.300 -0.082 0.000 1.276 141 P CA -0.069 62.560 63.100 -0.784 0.000 0.788 141 P CB 1.239 32.609 31.700 -0.551 0.000 1.114 142 R N -0.160 120.121 120.500 -0.365 0.000 2.105 142 R HA -0.131 4.209 4.340 0.000 0.000 0.239 142 R C 0.157 176.506 176.300 0.082 0.000 1.135 142 R CA 1.250 57.113 56.100 -0.394 0.000 0.967 142 R CB -0.478 29.238 30.300 -0.973 0.000 0.861 142 R HN 0.475 nan 8.270 nan 0.000 0.442 143 E N 0.311 120.497 120.200 -0.022 0.000 2.493 143 E HA 0.158 4.508 4.350 0.000 0.000 0.255 143 E C -0.895 175.726 176.600 0.036 0.000 0.999 143 E CA 0.790 57.181 56.400 -0.015 0.000 0.934 143 E CB 1.159 30.808 29.700 -0.084 0.000 0.940 143 E HN 0.417 nan 8.360 nan 0.000 0.473 144 A N 3.349 126.172 122.820 0.005 0.000 2.612 144 A HA 0.673 4.993 4.320 0.000 0.000 0.293 144 A C -1.146 176.393 177.584 -0.076 0.000 1.075 144 A CA -0.892 51.112 52.037 -0.056 0.000 0.680 144 A CB 1.526 20.356 19.000 -0.283 0.000 1.279 144 A HN 0.411 nan 8.150 nan 0.000 0.411 145 K N 0.824 121.167 120.400 -0.095 0.000 2.397 145 K HA 0.687 5.007 4.320 0.000 0.000 0.253 145 K C -1.767 174.767 176.600 -0.110 0.000 0.932 145 K CA -0.434 55.806 56.287 -0.079 0.000 0.795 145 K CB 2.037 34.498 32.500 -0.065 0.000 1.159 145 K HN 0.499 nan 8.250 nan 0.000 0.424 146 V N 4.424 124.281 119.914 -0.096 0.000 2.384 146 V HA 0.326 4.446 4.120 0.000 0.000 0.287 146 V C -0.643 175.364 176.094 -0.146 0.000 1.020 146 V CA -0.690 61.508 62.300 -0.170 0.000 0.850 146 V CB 1.509 33.235 31.823 -0.163 0.000 0.987 146 V HN 0.770 nan 8.190 nan 0.000 0.436 147 Q N 3.360 123.037 119.800 -0.205 0.000 2.333 147 Q HA 0.386 4.726 4.340 0.000 0.000 0.268 147 Q C -1.566 174.354 176.000 -0.134 0.000 1.007 147 Q CA -0.473 55.271 55.803 -0.098 0.000 0.810 147 Q CB 2.339 31.040 28.738 -0.062 0.000 1.264 147 Q HN 0.731 nan 8.270 nan 0.000 0.452 148 W N 2.877 124.176 121.300 -0.002 0.000 2.417 148 W HA 0.402 5.062 4.660 0.000 0.000 0.317 148 W C 0.025 176.529 176.519 -0.026 0.000 1.121 148 W CA -0.405 56.942 57.345 0.004 0.000 1.208 148 W CB 1.158 30.638 29.460 0.033 0.000 1.253 148 W HN 0.201 nan 8.180 nan 0.000 0.533 149 K N 2.286 122.827 120.400 0.234 0.000 2.468 149 K HA 0.623 4.943 4.320 0.000 0.000 0.252 149 K C -1.531 175.052 176.600 -0.029 0.000 0.932 149 K CA -1.087 55.234 56.287 0.057 0.000 0.794 149 K CB 2.660 35.150 32.500 -0.016 0.000 1.241 149 K HN 0.126 nan 8.250 nan 0.000 0.428 150 V N 2.788 122.607 119.914 -0.158 0.000 2.407 150 V HA 0.109 4.229 4.120 0.000 0.000 0.291 150 V C -0.405 175.454 176.094 -0.392 0.000 1.018 150 V CA -0.644 61.415 62.300 -0.402 0.000 0.842 150 V CB 1.375 32.960 31.823 -0.398 0.000 0.996 150 V HN 0.861 nan 8.190 nan 0.000 0.426 151 D N 4.428 124.599 120.400 -0.381 0.000 2.702 151 D HA -0.221 4.419 4.640 0.000 0.000 0.233 151 D C 1.047 177.248 176.300 -0.165 0.000 1.164 151 D CA 1.274 55.137 54.000 -0.228 0.000 0.638 151 D CB -0.741 39.966 40.800 -0.156 0.000 1.041 151 D HN 0.845 nan 8.370 nan 0.000 0.422 152 N N -2.637 115.974 118.700 -0.148 0.000 2.909 152 N HA -0.233 4.508 4.740 0.000 0.000 0.242 152 N C -0.095 175.362 175.510 -0.089 0.000 0.975 152 N CA 1.283 54.274 53.050 -0.099 0.000 0.921 152 N CB -0.963 37.479 38.487 -0.075 0.000 1.112 152 N HN 0.547 nan 8.380 nan 0.000 0.581 153 A N 0.774 123.523 122.820 -0.118 0.000 2.290 153 A HA 0.571 4.891 4.320 0.000 0.000 0.310 153 A C 0.344 177.893 177.584 -0.059 0.000 1.202 153 A CA -0.494 51.489 52.037 -0.091 0.000 0.837 153 A CB 0.881 19.805 19.000 -0.126 0.000 1.139 153 A HN 0.280 nan 8.150 nan 0.000 0.509 154 L N 2.491 123.697 121.223 -0.028 0.000 2.462 154 L HA 0.205 4.545 4.340 0.000 0.000 0.272 154 L C -0.033 176.848 176.870 0.019 0.000 1.166 154 L CA 0.542 55.385 54.840 0.005 0.000 0.880 154 L CB 0.433 42.495 42.059 0.005 0.000 1.142 154 L HN 0.654 nan 8.230 nan 0.000 0.473 155 Q N 3.800 123.638 119.800 0.064 0.000 2.256 155 Q HA 0.385 4.725 4.340 0.000 0.000 0.254 155 Q C -0.670 175.376 176.000 0.076 0.000 0.916 155 Q CA -0.099 55.742 55.803 0.065 0.000 0.932 155 Q CB 1.563 30.357 28.738 0.094 0.000 1.207 155 Q HN 0.703 nan 8.270 nan 0.000 0.426 156 S N 0.266 115.992 115.700 0.043 0.000 2.619 156 S HA 0.575 5.045 4.470 0.000 0.000 0.280 156 S C 0.503 175.120 174.600 0.029 0.000 1.150 156 S CA 0.407 58.633 58.200 0.044 0.000 0.978 156 S CB 0.806 64.025 63.200 0.031 0.000 1.041 156 S HN 0.872 nan 8.310 nan 0.000 0.485 157 G N 4.255 113.076 108.800 0.034 0.000 2.199 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 157 G C 0.233 175.138 174.900 0.008 0.000 0.982 157 G CA 0.463 45.577 45.100 0.022 0.000 0.632 157 G HN 1.142 nan 8.290 nan 0.000 0.529 158 N N 0.463 119.160 118.700 -0.005 0.000 2.321 158 N HA 0.395 5.135 4.740 0.000 0.000 0.242 158 N C 0.193 175.656 175.510 -0.079 0.000 1.141 158 N CA 0.584 53.612 53.050 -0.037 0.000 0.864 158 N CB 0.252 38.712 38.487 -0.045 0.000 1.100 158 N HN 0.955 nan 8.380 nan 0.000 0.510 159 S N -1.235 114.444 115.700 -0.035 0.000 2.569 159 S HA 0.608 5.078 4.470 0.000 0.000 0.280 159 S C -0.949 173.677 174.600 0.043 0.000 1.111 159 S CA -0.812 57.369 58.200 -0.032 0.000 0.887 159 S CB 2.417 65.630 63.200 0.021 0.000 1.095 159 S HN 0.154 nan 8.310 nan 0.000 0.476 160 Q N 0.459 120.296 119.800 0.062 0.000 2.389 160 Q HA 0.567 4.907 4.340 0.000 0.000 0.277 160 Q C -1.371 174.698 176.000 0.114 0.000 1.082 160 Q CA -0.756 55.092 55.803 0.074 0.000 0.810 160 Q CB 2.702 31.467 28.738 0.045 0.000 1.374 160 Q HN 0.896 nan 8.270 nan 0.000 0.422 161 E N -0.299 119.966 120.200 0.109 0.000 2.393 161 E HA 0.753 5.103 4.350 0.000 0.000 0.273 161 E C -1.304 175.358 176.600 0.103 0.000 0.918 161 E CA -0.877 55.599 56.400 0.128 0.000 0.773 161 E CB 2.074 31.859 29.700 0.142 0.000 1.275 161 E HN 0.532 nan 8.360 nan 0.000 0.451 162 S N 0.216 115.983 115.700 0.112 0.000 2.588 162 S HA 0.711 5.181 4.470 0.000 0.000 0.275 162 S C -1.044 173.629 174.600 0.122 0.000 1.130 162 S CA -0.773 57.486 58.200 0.098 0.000 0.855 162 S CB 1.682 64.929 63.200 0.079 0.000 1.116 162 S HN 0.425 nan 8.310 nan 0.000 0.472 163 V N 2.093 122.075 119.914 0.114 0.000 2.588 163 V HA 0.607 4.727 4.120 0.000 0.000 0.304 163 V C 0.661 176.835 176.094 0.134 0.000 1.042 163 V CA -0.519 61.864 62.300 0.140 0.000 0.877 163 V CB 1.689 33.583 31.823 0.118 0.000 0.996 163 V HN 1.194 nan 8.190 nan 0.000 0.425 164 T N 0.928 115.566 114.554 0.141 0.000 2.748 164 T HA 0.355 4.705 4.350 0.000 0.000 0.304 164 T C 0.041 174.840 174.700 0.165 0.000 1.041 164 T CA -0.289 61.880 62.100 0.115 0.000 1.033 164 T CB 1.046 69.957 68.868 0.072 0.000 0.995 164 T HN 0.620 nan 8.240 nan 0.000 0.536 165 E N 0.092 120.352 120.200 0.099 0.000 2.371 165 E HA 0.183 4.533 4.350 0.000 0.000 0.257 165 E C 0.104 176.675 176.600 -0.049 0.000 1.134 165 E CA -0.272 56.184 56.400 0.094 0.000 0.919 165 E CB 0.484 30.214 29.700 0.050 0.000 1.025 165 E HN 0.617 nan 8.360 nan 0.000 0.438 166 Q N 1.251 120.936 119.800 -0.193 0.000 2.349 166 Q HA -0.039 4.301 4.340 0.000 0.000 0.287 166 Q C -0.308 175.551 176.000 -0.235 0.000 1.044 166 Q CA 0.458 55.977 55.803 -0.474 0.000 0.918 166 Q CB 0.441 28.926 28.738 -0.422 0.000 1.242 166 Q HN 0.487 nan 8.270 nan 0.000 0.405 167 D N 1.083 121.340 120.400 -0.239 0.000 2.383 167 D HA -0.043 4.597 4.640 0.000 0.000 0.252 167 D C 0.870 177.110 176.300 -0.100 0.000 1.166 167 D CA 0.075 53.996 54.000 -0.132 0.000 0.879 167 D CB 0.960 41.691 40.800 -0.115 0.000 1.164 167 D HN 0.663 nan 8.370 nan 0.000 0.462 168 S N 3.974 119.638 115.700 -0.060 0.000 2.420 168 S HA -0.224 4.246 4.470 0.000 0.000 0.237 168 S C 1.384 175.964 174.600 -0.035 0.000 1.023 168 S CA 0.965 59.144 58.200 -0.035 0.000 0.991 168 S CB 0.123 63.315 63.200 -0.014 0.000 0.792 168 S HN 0.405 nan 8.310 nan 0.000 0.488 169 K N 1.438 121.813 120.400 -0.042 0.000 2.190 169 K HA 0.144 4.464 4.320 0.000 0.000 0.202 169 K C 1.370 177.940 176.600 -0.051 0.000 1.045 169 K CA 1.172 57.437 56.287 -0.037 0.000 0.976 169 K CB -0.090 32.394 32.500 -0.026 0.000 0.849 169 K HN 0.627 nan 8.250 nan 0.000 0.468 170 D N -1.394 118.967 120.400 -0.064 0.000 2.398 170 D HA 0.118 4.758 4.640 0.000 0.000 0.210 170 D C -0.348 175.882 176.300 -0.117 0.000 1.094 170 D CA 0.005 53.960 54.000 -0.074 0.000 0.839 170 D CB 0.356 41.127 40.800 -0.050 0.000 0.963 170 D HN -0.093 nan 8.370 nan 0.000 0.506 171 S N -0.829 114.785 115.700 -0.143 0.000 3.358 171 S HA -0.207 4.263 4.470 0.000 0.000 0.309 171 S C 0.664 175.115 174.600 -0.249 0.000 1.247 171 S CA 1.163 59.239 58.200 -0.206 0.000 0.961 171 S CB -2.634 60.435 63.200 -0.218 0.000 1.074 171 S HN 0.845 nan 8.310 nan 0.000 0.625 172 T N -1.286 113.145 114.554 -0.206 0.000 2.862 172 T HA 0.709 5.059 4.350 0.000 0.000 0.276 172 T C -0.191 174.261 174.700 -0.413 0.000 0.974 172 T CA -0.526 61.469 62.100 -0.174 0.000 0.966 172 T CB 0.844 69.665 68.868 -0.078 0.000 1.072 172 T HN 0.177 nan 8.240 nan 0.000 0.538 173 Y N -0.831 119.251 120.300 -0.363 0.000 2.587 173 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 173 Y C 0.469 175.958 175.900 -0.684 0.000 1.065 173 Y CA -0.870 56.925 58.100 -0.509 0.000 1.126 173 Y CB 2.574 40.620 38.460 -0.690 0.000 1.279 173 Y HN 0.755 nan 8.280 nan 0.000 0.489 174 S N 1.877 117.496 115.700 -0.136 0.000 2.549 174 S HA 0.683 5.153 4.470 0.000 0.000 0.280 174 S C -2.035 172.723 174.600 0.263 0.000 1.109 174 S CA -0.612 57.642 58.200 0.091 0.000 0.905 174 S CB 1.877 65.144 63.200 0.112 0.000 1.081 174 S HN 0.472 nan 8.310 nan 0.000 0.477 175 L N 1.630 123.129 121.223 0.460 0.000 2.408 175 L HA 0.878 5.218 4.340 0.000 0.000 0.268 175 L C -0.705 176.320 176.870 0.258 0.000 0.986 175 L CA -0.374 54.676 54.840 0.350 0.000 0.820 175 L CB 1.693 43.999 42.059 0.411 0.000 1.303 175 L HN 0.594 nan 8.230 nan 0.000 0.411 176 S N 2.584 118.410 115.700 0.208 0.000 2.473 176 S HA 0.805 5.275 4.470 0.000 0.000 0.307 176 S C -0.999 173.727 174.600 0.209 0.000 1.094 176 S CA -0.297 58.026 58.200 0.205 0.000 1.070 176 S CB 0.916 64.215 63.200 0.165 0.000 1.019 176 S HN 0.971 nan 8.310 nan 0.000 0.480 177 S N 3.202 119.065 115.700 0.272 0.000 2.594 177 S HA 0.658 5.128 4.470 0.000 0.000 0.296 177 S C -1.009 173.855 174.600 0.441 0.000 1.124 177 S CA -0.421 57.990 58.200 0.351 0.000 1.011 177 S CB 1.245 64.699 63.200 0.424 0.000 1.016 177 S HN 0.709 nan 8.310 nan 0.000 0.485 178 T N 5.021 119.729 114.554 0.257 0.000 2.779 178 T HA 0.485 4.835 4.350 0.000 0.000 0.280 178 T C -0.828 173.787 174.700 -0.143 0.000 0.987 178 T CA -0.412 61.746 62.100 0.097 0.000 0.966 178 T CB 1.068 69.958 68.868 0.037 0.000 0.933 178 T HN 0.569 nan 8.240 nan 0.000 0.442 179 L N 3.928 124.838 121.223 -0.522 0.000 2.272 179 L HA 0.595 4.935 4.340 0.000 0.000 0.289 179 L C -0.276 176.362 176.870 -0.386 0.000 1.032 179 L CA 0.144 54.527 54.840 -0.760 0.000 0.810 179 L CB 1.086 42.195 42.059 -1.584 0.000 1.205 179 L HN 0.563 nan 8.230 nan 0.000 0.422 180 T N 6.617 121.032 114.554 -0.232 0.000 2.771 180 T HA 0.688 5.038 4.350 0.000 0.000 0.281 180 T C -0.281 174.365 174.700 -0.089 0.000 0.982 180 T CA -0.316 61.701 62.100 -0.139 0.000 0.978 180 T CB 0.817 69.631 68.868 -0.090 0.000 0.930 180 T HN 0.491 nan 8.240 nan 0.000 0.447 181 L N 1.630 122.820 121.223 -0.055 0.000 2.303 181 L HA 0.654 4.994 4.340 0.000 0.000 0.256 181 L C 0.538 177.423 176.870 0.024 0.000 1.034 181 L CA -1.295 53.557 54.840 0.019 0.000 0.832 181 L CB 2.133 44.260 42.059 0.113 0.000 1.403 181 L HN 0.681 nan 8.230 nan 0.000 0.419 182 S N -0.717 115.020 115.700 0.060 0.000 2.614 182 S HA 0.173 4.643 4.470 0.000 0.000 0.265 182 S C 0.744 175.402 174.600 0.097 0.000 1.303 182 S CA -0.449 57.784 58.200 0.055 0.000 1.000 182 S CB 1.419 64.653 63.200 0.056 0.000 0.935 182 S HN 0.761 nan 8.310 nan 0.000 0.551 183 K N 0.841 121.287 120.400 0.076 0.000 2.097 183 K HA -0.115 4.205 4.320 0.000 0.000 0.206 183 K C 2.136 178.835 176.600 0.165 0.000 1.049 183 K CA 1.279 57.638 56.287 0.121 0.000 0.933 183 K CB -0.850 31.693 32.500 0.072 0.000 0.717 183 K HN 0.766 nan 8.250 nan 0.000 0.442 184 A N 1.763 124.648 122.820 0.108 0.000 1.877 184 A HA -0.195 4.125 4.320 0.000 0.000 0.216 184 A C 1.666 179.310 177.584 0.101 0.000 1.186 184 A CA 2.026 54.114 52.037 0.085 0.000 0.620 184 A CB -0.608 18.426 19.000 0.055 0.000 0.822 184 A HN 0.409 nan 8.150 nan 0.000 0.443 185 D N -1.694 118.791 120.400 0.142 0.000 2.117 185 D HA -0.146 4.494 4.640 0.000 0.000 0.198 185 D C 1.695 178.167 176.300 0.287 0.000 0.982 185 D CA 1.518 55.639 54.000 0.201 0.000 0.828 185 D CB -0.563 40.367 40.800 0.218 0.000 0.967 185 D HN 0.576 nan 8.370 nan 0.000 0.464 186 Y N 2.014 122.424 120.300 0.183 0.000 2.128 186 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 186 Y C 1.924 177.957 175.900 0.221 0.000 1.154 186 Y CA 1.772 60.009 58.100 0.228 0.000 1.149 186 Y CB -0.189 38.312 38.460 0.069 0.000 0.976 186 Y HN -0.005 nan 8.280 nan 0.000 0.505 187 E N -0.297 119.926 120.200 0.039 0.000 2.338 187 E HA -0.150 4.200 4.350 0.000 0.000 0.197 187 E C 1.752 178.290 176.600 -0.103 0.000 1.007 187 E CA 0.705 57.069 56.400 -0.059 0.000 0.849 187 E CB -0.063 29.659 29.700 0.037 0.000 0.774 187 E HN 0.446 nan 8.360 nan 0.000 0.506 188 K N 0.218 120.539 120.400 -0.132 0.000 2.459 188 K HA 0.041 4.361 4.320 0.000 0.000 0.193 188 K C 0.329 176.563 176.600 -0.610 0.000 1.030 188 K CA 0.482 56.566 56.287 -0.337 0.000 1.026 188 K CB 0.304 32.560 32.500 -0.407 0.000 0.809 188 K HN 0.183 nan 8.250 nan 0.000 0.504 189 H N -0.756 118.284 119.070 -0.050 0.000 2.894 189 H HA 0.186 4.742 4.556 0.000 0.000 0.368 189 H C 0.481 175.743 175.328 -0.110 0.000 1.181 189 H CA -0.441 55.541 56.048 -0.110 0.000 1.146 189 H CB 2.403 32.052 29.762 -0.188 0.000 1.839 189 H HN -0.209 nan 8.280 nan 0.000 0.557 190 K N 0.423 120.801 120.400 -0.036 0.000 2.312 190 K HA 0.203 4.523 4.320 0.000 0.000 0.206 190 K C -0.290 176.251 176.600 -0.097 0.000 1.121 190 K CA 0.311 56.584 56.287 -0.023 0.000 0.923 190 K CB 0.699 33.192 32.500 -0.012 0.000 1.162 190 K HN 0.189 nan 8.250 nan 0.000 0.478 191 V N 3.128 122.882 119.914 -0.267 0.000 2.348 191 V HA 0.246 4.366 4.120 0.000 0.000 0.270 191 V C -1.164 174.600 176.094 -0.551 0.000 1.037 191 V CA -0.534 61.593 62.300 -0.288 0.000 0.872 191 V CB 0.320 32.037 31.823 -0.177 0.000 1.002 191 V HN 0.142 nan 8.190 nan 0.000 0.464 192 Y N 3.272 123.335 120.300 -0.396 0.000 2.335 192 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 192 Y C 0.442 176.183 175.900 -0.264 0.000 0.987 192 Y CA -0.372 57.498 58.100 -0.385 0.000 1.140 192 Y CB 1.742 39.739 38.460 -0.773 0.000 1.173 192 Y HN 0.684 nan 8.280 nan 0.000 0.486 193 A N 2.353 125.195 122.820 0.036 0.000 2.393 193 A HA 0.619 4.939 4.320 0.000 0.000 0.306 193 A C -1.438 176.109 177.584 -0.063 0.000 1.050 193 A CA -0.722 51.310 52.037 -0.008 0.000 0.724 193 A CB 0.965 19.926 19.000 -0.066 0.000 1.248 193 A HN 0.838 nan 8.150 nan 0.000 0.424 194 c N 2.332 120.774 118.600 -0.262 0.000 2.281 194 c HA 0.699 5.269 4.570 0.000 0.000 0.323 194 c C -0.187 173.683 174.090 -0.366 0.000 1.270 194 c CA -0.310 55.648 56.329 -0.617 0.000 1.559 194 c CB -0.270 41.786 42.510 -0.757 0.000 2.239 194 c HN 0.882 nan 8.230 nan 0.000 0.488 195 E N 4.427 124.429 120.200 -0.329 0.000 2.145 195 E HA 0.546 4.896 4.350 0.000 0.000 0.270 195 E C -0.913 175.557 176.600 -0.216 0.000 0.906 195 E CA -0.339 55.931 56.400 -0.217 0.000 0.761 195 E CB 1.785 31.396 29.700 -0.149 0.000 1.116 195 E HN 0.741 nan 8.360 nan 0.000 0.408 196 V N 2.597 122.396 119.914 -0.192 0.000 2.667 196 V HA 0.743 4.863 4.120 0.000 0.000 0.308 196 V C -0.561 175.457 176.094 -0.126 0.000 1.048 196 V CA -0.129 62.065 62.300 -0.177 0.000 0.928 196 V CB 1.716 33.411 31.823 -0.213 0.000 1.004 196 V HN 0.737 nan 8.190 nan 0.000 0.444 197 T N 2.212 116.702 114.554 -0.107 0.000 2.841 197 T HA 0.661 5.011 4.350 0.000 0.000 0.283 197 T C -0.781 173.899 174.700 -0.034 0.000 1.000 197 T CA -0.443 61.616 62.100 -0.069 0.000 0.977 197 T CB 1.282 70.106 68.868 -0.073 0.000 0.979 197 T HN 1.192 nan 8.240 nan 0.000 0.446 198 H N 1.318 120.310 119.070 -0.130 0.000 3.064 198 H HA 0.248 4.804 4.556 0.000 0.000 0.352 198 H C 0.465 175.753 175.328 -0.066 0.000 1.260 198 H CA -0.440 55.532 56.048 -0.127 0.000 1.160 198 H CB 2.543 32.193 29.762 -0.186 0.000 1.879 198 H HN 0.853 nan 8.280 nan 0.000 0.544 199 Q N 2.280 121.687 119.800 -0.655 0.000 2.197 199 Q HA -0.085 4.255 4.340 0.000 0.000 0.207 199 Q C 1.311 177.279 176.000 -0.053 0.000 0.984 199 Q CA 2.051 57.670 55.803 -0.307 0.000 0.869 199 Q CB -0.247 28.291 28.738 -0.333 0.000 0.906 199 Q HN 0.802 nan 8.270 nan 0.000 0.426 200 G N 0.130 109.047 108.800 0.195 0.000 2.744 200 G HA2 0.099 4.059 3.960 0.000 0.000 0.211 200 G HA3 0.099 4.059 3.960 0.000 0.000 0.211 200 G C 0.265 175.252 174.900 0.144 0.000 1.143 200 G CA -0.128 45.122 45.100 0.249 0.000 0.788 200 G HN 0.180 nan 8.290 nan 0.000 0.534 201 L N 0.831 122.118 121.223 0.107 0.000 2.325 201 L HA 0.262 4.602 4.340 0.000 0.000 0.278 201 L C 1.604 178.481 176.870 0.012 0.000 1.023 201 L CA -0.595 54.270 54.840 0.041 0.000 0.811 201 L CB 2.111 44.182 42.059 0.020 0.000 1.249 201 L HN 0.133 nan 8.230 nan 0.000 0.431 202 S N -0.333 115.368 115.700 0.002 0.000 2.461 202 S HA 0.025 4.495 4.470 0.000 0.000 0.228 202 S C 0.607 175.197 174.600 -0.016 0.000 1.005 202 S CA 0.292 58.488 58.200 -0.006 0.000 0.942 202 S CB -0.098 63.098 63.200 -0.005 0.000 0.776 202 S HN 0.710 nan 8.310 nan 0.000 0.514 203 S N 0.567 116.254 115.700 -0.021 0.000 2.570 203 S HA 0.615 5.085 4.470 0.000 0.000 0.270 203 S C -3.459 171.117 174.600 -0.039 0.000 1.149 203 S CA -1.572 56.610 58.200 -0.030 0.000 0.837 203 S CB 1.064 64.246 63.200 -0.030 0.000 1.124 203 S HN 0.089 nan 8.310 nan 0.000 0.465 204 P HA 0.213 nan 4.420 nan 0.000 0.266 204 P C -0.802 176.455 177.300 -0.072 0.000 1.195 204 P CA -0.211 62.851 63.100 -0.064 0.000 0.768 204 P CB 0.438 32.097 31.700 -0.069 0.000 0.838 205 V N 3.189 123.049 119.914 -0.089 0.000 2.394 205 V HA 0.398 4.518 4.120 0.000 0.000 0.282 205 V C 0.828 176.850 176.094 -0.121 0.000 1.031 205 V CA -0.096 62.143 62.300 -0.101 0.000 0.881 205 V CB 1.420 33.175 31.823 -0.113 0.000 0.982 205 V HN 0.805 nan 8.190 nan 0.000 0.451 206 T N 4.389 118.877 114.554 -0.110 0.000 2.863 206 T HA 0.640 4.990 4.350 0.000 0.000 0.285 206 T C -0.833 173.801 174.700 -0.111 0.000 1.009 206 T CA -0.851 61.176 62.100 -0.122 0.000 0.989 206 T CB 1.649 70.454 68.868 -0.106 0.000 1.004 206 T HN 0.438 nan 8.240 nan 0.000 0.455 207 K N 2.601 122.930 120.400 -0.118 0.000 2.324 207 K HA 0.708 5.028 4.320 0.000 0.000 0.253 207 K C -0.625 175.961 176.600 -0.024 0.000 0.932 207 K CA -0.679 55.563 56.287 -0.075 0.000 0.799 207 K CB 2.011 34.452 32.500 -0.099 0.000 1.154 207 K HN 0.969 nan 8.250 nan 0.000 0.425 208 S N 0.947 116.669 115.700 0.036 0.000 2.705 208 S HA 0.856 5.326 4.470 0.000 0.000 0.280 208 S C -0.929 173.789 174.600 0.197 0.000 1.174 208 S CA -0.940 57.291 58.200 0.052 0.000 0.823 208 S CB 1.369 64.551 63.200 -0.030 0.000 1.162 208 S HN 0.528 nan 8.310 nan 0.000 0.487 209 F N -1.269 118.774 119.950 0.155 0.000 2.693 209 F HA 0.719 5.246 4.527 0.000 0.000 0.309 209 F C -1.655 174.263 175.800 0.196 0.000 1.129 209 F CA -1.096 56.994 58.000 0.150 0.000 0.948 209 F CB 0.995 40.089 39.000 0.157 0.000 1.315 209 F HN 0.469 nan 8.300 nan 0.000 0.447 210 N N 1.933 120.876 118.700 0.405 0.000 2.419 210 N HA 0.267 5.007 4.740 0.000 0.000 0.277 210 N C -0.882 174.892 175.510 0.440 0.000 1.006 210 N CA -0.677 52.544 53.050 0.285 0.000 0.923 210 N CB 2.043 40.627 38.487 0.162 0.000 1.140 210 N HN 0.764 nan 8.380 nan 0.000 0.488 211 R N 0.959 121.714 120.500 0.424 0.000 2.537 211 R HA 0.135 4.475 4.340 0.000 0.000 0.281 211 R C 0.997 177.424 176.300 0.212 0.000 0.988 211 R CA 1.419 57.739 56.100 0.367 0.000 1.077 211 R CB -0.173 30.199 30.300 0.121 0.000 0.932 211 R HN 0.828 nan 8.270 nan 0.000 0.409 212 G N 2.092 111.004 108.800 0.186 0.000 2.320 212 G HA2 -0.347 3.613 3.960 0.000 0.000 0.242 212 G HA3 -0.347 3.613 3.960 0.000 0.000 0.242 212 G C 0.183 175.145 174.900 0.103 0.000 1.033 212 G CA 0.183 45.353 45.100 0.118 0.000 0.620 212 G HN 0.960 nan 8.290 nan 0.000 0.517 213 A N 0.000 122.898 122.820 0.129 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.099 52.037 0.104 0.000 0.836 213 A CB 0.000 19.067 19.000 0.112 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486