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 3cmo_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVQLSQSGTV LARPGASVKM ScKASGYTFT SYWMHWVKQR PGQGLEWIGA DATA SEQUENCE IPGNSDTSYN QKFKGKAKLT AVTSASTAYM ELTNEDSAVY YcTRWPHYYF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 V N 2.188 121.931 119.914 -0.285 0.000 2.493 2 V HA 0.360 4.480 4.120 0.000 0.000 0.292 2 V C 0.193 176.092 176.094 -0.324 0.000 1.016 2 V CA 1.008 63.042 62.300 -0.443 0.000 1.097 2 V CB 0.293 31.329 31.823 -1.311 0.000 0.947 2 V HN 0.629 nan 8.190 nan 0.000 0.479 3 Q N 4.168 123.920 119.800 -0.079 0.000 2.356 3 Q HA 0.653 4.993 4.340 0.000 0.000 0.270 3 Q C -1.738 174.287 176.000 0.041 0.000 1.058 3 Q CA -0.846 54.946 55.803 -0.017 0.000 0.802 3 Q CB 1.918 30.649 28.738 -0.012 0.000 1.303 3 Q HN 0.635 nan 8.270 nan 0.000 0.444 4 L N 2.159 123.414 121.223 0.054 0.000 2.388 4 L HA 0.408 4.748 4.340 0.000 0.000 0.267 4 L C -0.651 176.246 176.870 0.045 0.000 0.995 4 L CA 0.009 54.882 54.840 0.055 0.000 0.864 4 L CB 1.850 43.950 42.059 0.068 0.000 1.216 4 L HN 0.397 nan 8.230 nan 0.000 0.430 5 S N 2.514 118.224 115.700 0.016 0.000 2.429 5 S HA 0.600 5.070 4.470 0.000 0.000 0.302 5 S C -0.447 174.164 174.600 0.018 0.000 1.115 5 S CA -0.513 57.700 58.200 0.021 0.000 1.095 5 S CB 0.630 63.834 63.200 0.007 0.000 0.987 5 S HN 0.562 nan 8.310 nan 0.000 0.474 6 Q N 1.973 121.800 119.800 0.045 0.000 2.215 6 Q HA 0.453 4.793 4.340 0.000 0.000 0.256 6 Q C 0.351 176.392 176.000 0.068 0.000 0.972 6 Q CA -0.886 54.956 55.803 0.066 0.000 0.889 6 Q CB 1.432 30.227 28.738 0.094 0.000 1.281 6 Q HN 0.802 nan 8.270 nan 0.000 0.456 7 S N 0.111 115.863 115.700 0.087 0.000 2.592 7 S HA 0.259 4.729 4.470 0.000 0.000 0.256 7 S C 0.530 175.170 174.600 0.067 0.000 1.369 7 S CA -0.321 57.925 58.200 0.077 0.000 0.984 7 S CB 0.271 63.528 63.200 0.095 0.000 0.919 7 S HN 0.699 nan 8.310 nan 0.000 0.576 8 G N -0.410 108.422 108.800 0.052 0.000 2.547 8 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 8 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 8 G C -0.318 174.608 174.900 0.044 0.000 1.211 8 G CA -0.820 44.304 45.100 0.040 0.000 0.950 8 G HN 0.837 nan 8.290 nan 0.000 0.504 9 T N -0.113 114.460 114.554 0.032 0.000 2.891 9 T HA 0.219 4.569 4.350 0.000 0.000 0.296 9 T C 0.291 175.016 174.700 0.041 0.000 1.025 9 T CA 0.286 62.406 62.100 0.034 0.000 1.149 9 T CB 0.448 69.322 68.868 0.009 0.000 1.007 9 T HN 0.321 nan 8.240 nan 0.000 0.528 10 V N 5.181 125.131 119.914 0.060 0.000 2.555 10 V HA 0.520 4.640 4.120 0.000 0.000 0.302 10 V C -0.047 176.095 176.094 0.080 0.000 1.038 10 V CA -0.919 61.419 62.300 0.062 0.000 0.887 10 V CB 1.712 33.571 31.823 0.060 0.000 0.991 10 V HN 0.675 nan 8.190 nan 0.000 0.434 11 L N 3.852 125.125 121.223 0.084 0.000 2.341 11 L HA 0.955 5.295 4.340 0.000 0.000 0.278 11 L C -0.039 176.899 176.870 0.114 0.000 1.005 11 L CA -0.495 54.421 54.840 0.127 0.000 0.818 11 L CB 1.829 43.978 42.059 0.151 0.000 1.259 11 L HN 0.799 nan 8.230 nan 0.000 0.418 12 A N 3.114 126.007 122.820 0.120 0.000 2.572 12 A HA 0.807 5.128 4.320 0.000 0.000 0.295 12 A C -1.072 176.558 177.584 0.075 0.000 1.072 12 A CA -0.867 51.220 52.037 0.083 0.000 0.691 12 A CB 1.885 20.921 19.000 0.060 0.000 1.291 12 A HN 0.601 nan 8.150 nan 0.000 0.404 13 R N 0.692 121.220 120.500 0.047 0.000 2.500 13 R HA 0.455 4.795 4.340 0.000 0.000 0.275 13 R C -2.714 173.597 176.300 0.019 0.000 1.051 13 R CA -2.006 54.108 56.100 0.025 0.000 1.088 13 R CB -0.255 30.051 30.300 0.010 0.000 1.063 13 R HN 0.408 nan 8.270 nan 0.000 0.511 14 P HA -0.032 nan 4.420 nan 0.000 0.267 14 P C 0.834 178.136 177.300 0.004 0.000 1.201 14 P CA 1.037 64.141 63.100 0.008 0.000 0.775 14 P CB 0.426 32.125 31.700 -0.003 0.000 0.854 15 G N 0.558 109.360 108.800 0.004 0.000 2.396 15 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 15 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 15 G C 0.693 175.592 174.900 -0.002 0.000 1.069 15 G CA 0.325 45.424 45.100 -0.002 0.000 0.633 15 G HN 0.858 nan 8.290 nan 0.000 0.517 16 A N -0.275 122.547 122.820 0.003 0.000 2.275 16 A HA 0.718 5.038 4.320 0.000 0.000 0.276 16 A C 0.867 178.449 177.584 -0.003 0.000 1.232 16 A CA 1.548 53.585 52.037 0.001 0.000 0.814 16 A CB 0.375 19.381 19.000 0.009 0.000 1.145 16 A HN 1.902 nan 8.150 nan 0.000 0.508 17 S N -2.382 113.313 115.700 -0.008 0.000 2.564 17 S HA 0.655 5.125 4.470 0.000 0.000 0.274 17 S C -0.874 173.713 174.600 -0.022 0.000 1.124 17 S CA 0.064 58.253 58.200 -0.019 0.000 0.869 17 S CB 1.249 64.433 63.200 -0.026 0.000 1.105 17 S HN 2.004 nan 8.310 nan 0.000 0.472 18 V N 0.933 120.825 119.914 -0.038 0.000 3.159 18 V HA 0.840 4.960 4.120 0.000 0.000 0.308 18 V C -1.188 174.864 176.094 -0.070 0.000 1.190 18 V CA -1.004 61.272 62.300 -0.041 0.000 1.037 18 V CB 1.800 33.605 31.823 -0.030 0.000 1.060 18 V HN 0.988 nan 8.190 nan 0.000 0.437 19 K N 3.000 123.368 120.400 -0.053 0.000 2.601 19 K HA 0.714 5.034 4.320 0.000 0.000 0.249 19 K C -0.753 175.851 176.600 0.006 0.000 0.966 19 K CA -0.620 55.634 56.287 -0.055 0.000 0.827 19 K CB 1.727 34.194 32.500 -0.055 0.000 1.178 19 K HN 1.025 nan 8.250 nan 0.000 0.437 20 M N 1.057 120.647 119.600 -0.016 0.000 2.598 20 M HA 0.591 5.071 4.480 0.000 0.000 0.317 20 M C -0.360 176.041 176.300 0.169 0.000 1.201 20 M CA -0.625 54.718 55.300 0.072 0.000 0.971 20 M CB 1.839 34.468 32.600 0.048 0.000 1.657 20 M HN 0.490 nan 8.290 nan 0.000 0.470 21 S N 0.512 116.334 115.700 0.203 0.000 2.677 21 S HA 0.789 5.259 4.470 0.000 0.000 0.304 21 S C -1.050 173.650 174.600 0.166 0.000 1.108 21 S CA -0.763 57.497 58.200 0.101 0.000 0.944 21 S CB 1.962 65.141 63.200 -0.035 0.000 1.127 21 S HN 1.052 nan 8.310 nan 0.000 0.511 22 c N 1.960 120.581 118.600 0.035 0.000 2.679 22 c HA 0.715 5.285 4.570 0.000 0.000 0.354 22 c C -0.972 173.054 174.090 -0.106 0.000 1.067 22 c CA -0.523 55.796 56.329 -0.017 0.000 1.317 22 c CB 0.073 42.503 42.510 -0.135 0.000 1.843 22 c HN 1.047 nan 8.230 nan 0.000 0.459 23 K N 4.468 124.806 120.400 -0.102 0.000 2.267 23 K HA 0.726 5.046 4.320 0.000 0.000 0.282 23 K C 0.030 176.556 176.600 -0.124 0.000 1.078 23 K CA 0.124 56.319 56.287 -0.153 0.000 0.903 23 K CB 0.897 33.328 32.500 -0.116 0.000 1.111 23 K HN 0.861 nan 8.250 nan 0.000 0.475 24 A N 3.249 125.958 122.820 -0.185 0.000 2.304 24 A HA 0.717 5.037 4.320 0.000 0.000 0.301 24 A C -0.815 176.624 177.584 -0.243 0.000 1.132 24 A CA -0.251 51.714 52.037 -0.121 0.000 0.819 24 A CB 0.567 19.561 19.000 -0.011 0.000 1.094 24 A HN 0.926 nan 8.150 nan 0.000 0.492 25 S N -0.377 115.221 115.700 -0.170 0.000 2.542 25 S HA 0.649 5.119 4.470 0.000 0.000 0.276 25 S C 0.097 174.664 174.600 -0.056 0.000 1.148 25 S CA 0.196 58.294 58.200 -0.171 0.000 0.886 25 S CB 0.986 64.120 63.200 -0.109 0.000 1.109 25 S HN 2.640 nan 8.310 nan 0.000 0.458 26 G N 0.471 109.239 108.800 -0.053 0.000 2.184 26 G HA2 0.024 3.984 3.960 0.000 0.000 0.206 26 G HA3 0.024 3.984 3.960 0.000 0.000 0.206 26 G C -0.366 174.630 174.900 0.161 0.000 0.995 26 G CA 0.634 45.759 45.100 0.041 0.000 0.651 26 G HN 2.222 nan 8.290 nan 0.000 0.511 27 Y N -2.433 117.848 120.300 -0.032 0.000 2.713 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 27 Y C -0.052 175.912 175.900 0.106 0.000 1.222 27 Y CA -0.890 57.228 58.100 0.030 0.000 1.061 27 Y CB 0.248 38.695 38.460 -0.021 0.000 1.314 27 Y HN 0.122 nan 8.280 nan 0.000 0.453 28 T N 3.779 118.497 114.554 0.273 0.000 2.933 28 T HA 0.020 4.370 4.350 0.000 0.000 0.263 28 T C 0.671 175.498 174.700 0.212 0.000 0.925 28 T CA 0.174 62.375 62.100 0.169 0.000 1.156 28 T CB -0.662 68.298 68.868 0.154 0.000 0.916 28 T HN 0.609 nan 8.240 nan 0.000 0.601 29 F N 3.869 123.704 119.950 -0.191 0.000 2.176 29 F HA -0.227 4.300 4.527 0.000 0.000 0.301 29 F C 2.362 178.192 175.800 0.051 0.000 1.071 29 F CA 1.998 59.897 58.000 -0.169 0.000 1.289 29 F CB -0.496 38.377 39.000 -0.212 0.000 1.028 29 F HN 0.555 nan 8.300 nan 0.000 0.494 30 T N -3.859 110.680 114.554 -0.026 0.000 3.169 30 T HA 0.099 4.449 4.350 0.000 0.000 0.250 30 T C 1.661 176.277 174.700 -0.139 0.000 1.111 30 T CA 0.706 62.712 62.100 -0.157 0.000 1.010 30 T CB -0.172 68.647 68.868 -0.083 0.000 0.984 30 T HN 0.168 nan 8.240 nan 0.000 0.537 31 S N -0.090 115.602 115.700 -0.015 0.000 2.517 31 S HA 0.345 4.815 4.470 0.000 0.000 0.214 31 S C -0.439 174.093 174.600 -0.114 0.000 0.991 31 S CA -0.425 57.685 58.200 -0.149 0.000 0.906 31 S CB -0.003 63.127 63.200 -0.117 0.000 0.789 31 S HN 0.623 nan 8.310 nan 0.000 0.513 32 Y N -1.167 119.203 120.300 0.117 0.000 2.630 32 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 32 Y C -0.669 175.325 175.900 0.157 0.000 1.051 32 Y CA -1.566 56.681 58.100 0.244 0.000 1.121 32 Y CB 0.816 39.442 38.460 0.276 0.000 1.299 32 Y HN 0.082 nan 8.280 nan 0.000 0.498 33 W N 2.007 123.546 121.300 0.398 0.000 2.376 33 W HA 0.531 5.191 4.660 0.000 0.000 0.322 33 W C -0.469 176.212 176.519 0.270 0.000 1.160 33 W CA -0.555 56.948 57.345 0.263 0.000 1.218 33 W CB 1.164 30.826 29.460 0.335 0.000 1.205 33 W HN 0.160 nan 8.180 nan 0.000 0.559 34 M N 4.560 124.336 119.600 0.293 0.000 2.066 34 M HA 0.282 4.762 4.480 0.000 0.000 0.340 34 M C -0.786 175.578 176.300 0.106 0.000 1.053 34 M CA -0.238 55.172 55.300 0.182 0.000 0.983 34 M CB 0.129 32.798 32.600 0.116 0.000 1.520 34 M HN 0.354 nan 8.290 nan 0.000 0.428 35 H N 2.695 121.787 119.070 0.037 0.000 2.525 35 H HA 0.420 4.976 4.556 0.000 0.000 0.340 35 H C -1.398 173.706 175.328 -0.373 0.000 1.168 35 H CA -0.069 55.994 56.048 0.026 0.000 1.247 35 H CB 1.144 30.993 29.762 0.146 0.000 1.568 35 H HN 0.688 nan 8.280 nan 0.000 0.536 36 W N 1.322 122.589 121.300 -0.056 0.000 2.839 36 W HA 0.400 5.060 4.660 0.000 0.000 0.334 36 W C -0.643 175.795 176.519 -0.135 0.000 1.064 36 W CA -0.709 56.575 57.345 -0.101 0.000 1.236 36 W CB 1.502 30.873 29.460 -0.148 0.000 1.405 36 W HN 0.323 nan 8.180 nan 0.000 0.478 37 V N 0.653 120.688 119.914 0.201 0.000 2.769 37 V HA 0.705 4.825 4.120 0.000 0.000 0.312 37 V C -0.696 175.567 176.094 0.282 0.000 1.061 37 V CA -1.388 61.040 62.300 0.213 0.000 0.931 37 V CB 1.809 33.808 31.823 0.293 0.000 1.010 37 V HN 0.547 nan 8.190 nan 0.000 0.433 38 K N 2.895 123.397 120.400 0.170 0.000 2.208 38 K HA 0.678 4.998 4.320 0.000 0.000 0.247 38 K C -1.065 175.571 176.600 0.060 0.000 0.953 38 K CA -0.689 55.613 56.287 0.026 0.000 0.837 38 K CB 1.998 34.541 32.500 0.071 0.000 1.131 38 K HN 0.993 nan 8.250 nan 0.000 0.431 39 Q N 3.455 123.215 119.800 -0.067 0.000 2.296 39 Q HA 0.253 4.593 4.340 0.000 0.000 0.254 39 Q C -1.489 174.483 176.000 -0.046 0.000 0.936 39 Q CA -0.667 55.151 55.803 0.025 0.000 0.834 39 Q CB 1.407 30.231 28.738 0.144 0.000 1.340 39 Q HN 0.605 nan 8.270 nan 0.000 0.428 40 R N 3.162 123.662 120.500 0.000 0.000 2.543 40 R HA 0.439 4.779 4.340 0.000 0.000 0.268 40 R C -2.351 173.964 176.300 0.024 0.000 1.067 40 R CA -1.877 54.225 56.100 0.002 0.000 1.142 40 R CB 0.359 30.678 30.300 0.032 0.000 1.110 40 R HN 0.439 nan 8.270 nan 0.000 0.549 41 P HA -0.099 nan 4.420 nan 0.000 0.258 41 P C 0.384 177.710 177.300 0.043 0.000 1.172 41 P CA 1.336 64.462 63.100 0.042 0.000 0.762 41 P CB 0.268 32.001 31.700 0.055 0.000 0.764 42 G N 1.563 110.388 108.800 0.042 0.000 2.175 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 42 G C 0.301 175.224 174.900 0.039 0.000 0.979 42 G CA -0.036 45.087 45.100 0.039 0.000 0.663 42 G HN 0.507 nan 8.290 nan 0.000 0.533 43 Q N -0.189 119.638 119.800 0.044 0.000 2.199 43 Q HA 0.658 4.998 4.340 0.000 0.000 0.205 43 Q C 1.007 177.040 176.000 0.054 0.000 1.001 43 Q CA 0.067 55.900 55.803 0.050 0.000 1.019 43 Q CB 0.666 29.437 28.738 0.056 0.000 1.132 43 Q HN 0.419 nan 8.270 nan 0.000 0.530 44 G N -0.395 108.443 108.800 0.064 0.000 2.583 44 G HA2 0.571 4.531 3.960 0.000 0.000 0.280 44 G HA3 0.571 4.531 3.960 0.000 0.000 0.280 44 G C -0.675 174.282 174.900 0.095 0.000 1.376 44 G CA -0.716 44.424 45.100 0.067 0.000 1.043 44 G HN 0.319 nan 8.290 nan 0.000 0.538 45 L N 0.081 121.368 121.223 0.106 0.000 2.312 45 L HA 0.465 4.805 4.340 0.000 0.000 0.281 45 L C 0.115 177.100 176.870 0.192 0.000 1.070 45 L CA -0.262 54.671 54.840 0.155 0.000 0.805 45 L CB 1.497 43.647 42.059 0.151 0.000 1.174 45 L HN 0.520 nan 8.230 nan 0.000 0.434 46 E N 2.422 122.756 120.200 0.223 0.000 2.218 46 E HA 0.137 4.487 4.350 0.000 0.000 0.263 46 E C -1.554 175.210 176.600 0.272 0.000 0.879 46 E CA -0.819 55.740 56.400 0.266 0.000 0.762 46 E CB 1.408 31.281 29.700 0.289 0.000 1.166 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 6.508 127.877 121.300 0.114 0.000 2.251 47 W HA 0.177 4.837 4.660 0.000 0.000 0.327 47 W C -0.089 176.413 176.519 -0.028 0.000 1.361 47 W CA 0.068 57.448 57.345 0.058 0.000 1.234 47 W CB 0.462 29.975 29.460 0.088 0.000 1.212 47 W HN 0.657 nan 8.180 nan 0.000 0.557 48 I N 4.102 124.182 120.570 -0.816 0.000 2.899 48 I HA 0.415 4.585 4.170 0.000 0.000 0.257 48 I C 1.374 176.720 176.117 -1.286 0.000 1.115 48 I CA 0.722 61.359 61.300 -1.106 0.000 1.451 48 I CB -0.356 37.096 38.000 -0.914 0.000 1.251 48 I HN 0.563 nan 8.210 nan 0.000 0.456 49 G N 0.122 108.029 108.800 -1.489 0.000 2.315 49 G HA2 0.631 4.591 3.960 0.000 0.000 0.294 49 G HA3 0.631 4.591 3.960 0.000 0.000 0.294 49 G C -2.091 172.515 174.900 -0.491 0.000 1.300 49 G CA 0.082 44.414 45.100 -1.280 0.000 0.843 49 G HN 0.388 nan 8.290 nan 0.000 0.527 50 A N -1.153 121.487 122.820 -0.301 0.000 2.602 50 A HA 0.955 5.275 4.320 0.000 0.000 0.290 50 A C -0.675 176.946 177.584 0.063 0.000 1.114 50 A CA 0.089 52.050 52.037 -0.125 0.000 0.683 50 A CB 1.444 20.065 19.000 -0.632 0.000 1.281 50 A HN 2.036 nan 8.150 nan 0.000 0.416 51 I N -1.499 119.156 120.570 0.141 0.000 4.031 51 I HA 0.578 4.748 4.170 0.000 0.000 0.263 51 I C -2.446 173.472 176.117 -0.331 0.000 1.059 51 I CA -1.569 59.712 61.300 -0.032 0.000 1.413 51 I CB 2.105 40.098 38.000 -0.012 0.000 1.218 51 I HN 0.468 nan 8.210 nan 0.000 0.398 52 P HA 0.268 nan 4.420 nan 0.000 0.427 52 P C 0.812 177.977 177.300 -0.226 0.000 1.088 52 P CA 0.776 63.669 63.100 -0.345 0.000 1.694 52 P CB 0.898 32.108 31.700 -0.816 0.000 1.305 53 G N 2.057 110.696 108.800 -0.268 0.000 2.545 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 53 G C 1.142 175.965 174.900 -0.128 0.000 1.218 53 G CA 1.908 46.900 45.100 -0.180 0.000 0.787 53 G HN 0.402 nan 8.290 nan 0.000 0.571 54 N N -2.781 115.829 118.700 -0.151 0.000 2.220 54 N HA 0.203 4.943 4.740 0.000 0.000 0.195 54 N C 0.839 176.299 175.510 -0.083 0.000 1.123 54 N CA 1.053 54.046 53.050 -0.094 0.000 0.874 54 N CB 0.788 39.230 38.487 -0.075 0.000 0.995 54 N HN 0.286 nan 8.380 nan 0.000 0.498 55 S N -1.159 114.464 115.700 -0.127 0.000 2.872 55 S HA -0.164 4.306 4.470 0.000 0.000 0.270 55 S C -0.828 173.726 174.600 -0.078 0.000 1.345 55 S CA 0.221 58.369 58.200 -0.086 0.000 1.080 55 S CB -2.054 61.133 63.200 -0.023 0.000 1.328 55 S HN 0.517 nan 8.310 nan 0.000 0.692 56 D N 2.290 122.608 120.400 -0.136 0.000 2.419 56 D HA 0.423 5.063 4.640 0.000 0.000 0.236 56 D C 0.698 176.988 176.300 -0.016 0.000 1.165 56 D CA 1.650 55.620 54.000 -0.050 0.000 0.882 56 D CB 1.212 41.986 40.800 -0.044 0.000 1.201 56 D HN 0.652 nan 8.370 nan 0.000 0.443 57 T N -2.213 112.446 114.554 0.175 0.000 2.916 57 T HA 0.537 4.887 4.350 0.000 0.000 0.305 57 T C -0.746 174.137 174.700 0.304 0.000 1.119 57 T CA -0.898 61.330 62.100 0.213 0.000 1.008 57 T CB 1.794 70.774 68.868 0.186 0.000 1.129 57 T HN 0.113 nan 8.240 nan 0.000 0.480 58 S N 1.214 117.031 115.700 0.194 0.000 2.557 58 S HA 0.736 5.206 4.470 0.000 0.000 0.291 58 S C -1.844 172.768 174.600 0.020 0.000 1.116 58 S CA -0.624 57.722 58.200 0.244 0.000 0.992 58 S CB 0.516 63.873 63.200 0.260 0.000 1.028 58 S HN 0.616 nan 8.310 nan 0.000 0.484 59 Y N 2.301 122.661 120.300 0.100 0.000 2.524 59 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 59 Y C 0.360 176.275 175.900 0.025 0.000 1.012 59 Y CA -1.256 56.806 58.100 -0.064 0.000 1.068 59 Y CB 1.019 39.472 38.460 -0.011 0.000 1.249 59 Y HN 0.671 nan 8.280 nan 0.000 0.468 60 N N 2.463 121.186 118.700 0.039 0.000 2.402 60 N HA 0.009 4.749 4.740 0.000 0.000 0.252 60 N C 0.831 176.525 175.510 0.306 0.000 1.118 60 N CA 0.221 53.441 53.050 0.283 0.000 0.945 60 N CB 0.649 39.304 38.487 0.281 0.000 1.147 60 N HN 0.599 nan 8.380 nan 0.000 0.495 61 Q N 2.649 122.599 119.800 0.250 0.000 2.208 61 Q HA -0.307 4.033 4.340 0.000 0.000 0.219 61 Q C 0.992 177.061 176.000 0.115 0.000 1.027 61 Q CA 1.714 57.613 55.803 0.160 0.000 0.925 61 Q CB -0.174 28.638 28.738 0.124 0.000 1.006 61 Q HN 0.638 nan 8.270 nan 0.000 0.415 62 K N -0.395 120.074 120.400 0.115 0.000 2.113 62 K HA -0.129 4.191 4.320 0.000 0.000 0.208 62 K C 1.936 178.425 176.600 -0.186 0.000 1.047 62 K CA 1.071 57.331 56.287 -0.045 0.000 0.928 62 K CB -0.321 32.127 32.500 -0.087 0.000 0.716 62 K HN 0.265 nan 8.250 nan 0.000 0.446 63 F N 1.068 121.047 119.950 0.049 0.000 2.789 63 F HA 0.079 4.606 4.527 0.000 0.000 0.300 63 F C 0.671 176.476 175.800 0.008 0.000 1.132 63 F CA 0.095 58.118 58.000 0.038 0.000 1.404 63 F CB 0.112 39.139 39.000 0.045 0.000 1.114 63 F HN -0.306 nan 8.300 nan 0.000 0.584 64 K N 0.763 121.218 120.400 0.091 0.000 2.402 64 K HA 0.295 4.615 4.320 0.000 0.000 0.285 64 K C 1.053 177.615 176.600 -0.064 0.000 1.054 64 K CA 0.835 57.084 56.287 -0.064 0.000 1.001 64 K CB 0.025 32.468 32.500 -0.094 0.000 0.946 64 K HN 0.368 nan 8.250 nan 0.000 0.473 65 G N 2.727 111.479 108.800 -0.079 0.000 2.184 65 G HA2 -0.238 3.722 3.960 0.000 0.000 0.206 65 G HA3 -0.238 3.722 3.960 0.000 0.000 0.206 65 G C 0.775 175.656 174.900 -0.032 0.000 0.995 65 G CA 0.458 45.522 45.100 -0.060 0.000 0.651 65 G HN 0.572 nan 8.290 nan 0.000 0.511 66 K N 0.215 120.618 120.400 0.005 0.000 2.424 66 K HA 0.738 5.058 4.320 0.000 0.000 0.200 66 K C 0.972 177.614 176.600 0.070 0.000 1.279 66 K CA 1.553 57.862 56.287 0.037 0.000 0.918 66 K CB 0.352 32.877 32.500 0.042 0.000 1.287 66 K HN 1.050 nan 8.250 nan 0.000 0.502 67 A N 1.060 123.958 122.820 0.131 0.000 2.350 67 A HA 0.692 5.013 4.320 0.000 0.000 0.324 67 A C -1.243 176.401 177.584 0.101 0.000 1.118 67 A CA -0.626 51.461 52.037 0.084 0.000 0.783 67 A CB 1.169 20.231 19.000 0.102 0.000 1.236 67 A HN 0.040 nan 8.150 nan 0.000 0.457 68 K N 3.224 123.641 120.400 0.027 0.000 2.545 68 K HA 0.487 4.807 4.320 0.000 0.000 0.252 68 K C -1.652 174.951 176.600 0.006 0.000 0.948 68 K CA -0.275 56.057 56.287 0.076 0.000 0.827 68 K CB 0.867 33.363 32.500 -0.007 0.000 1.128 68 K HN 0.738 nan 8.250 nan 0.000 0.429 69 L N 3.171 124.451 121.223 0.096 0.000 2.325 69 L HA 0.580 4.920 4.340 0.000 0.000 0.279 69 L C 0.545 177.447 176.870 0.052 0.000 1.054 69 L CA -0.628 54.179 54.840 -0.056 0.000 0.804 69 L CB 1.597 43.567 42.059 -0.147 0.000 1.200 69 L HN 0.768 nan 8.230 nan 0.000 0.436 70 T N -0.752 113.854 114.554 0.087 0.000 2.787 70 T HA 0.890 5.240 4.350 0.000 0.000 0.297 70 T C -0.875 173.979 174.700 0.256 0.000 1.221 70 T CA -0.817 61.374 62.100 0.152 0.000 1.006 70 T CB 2.225 71.174 68.868 0.135 0.000 1.328 70 T HN 0.832 nan 8.240 nan 0.000 0.509 71 A N -0.014 122.967 122.820 0.267 0.000 2.612 71 A HA 0.761 5.081 4.320 0.000 0.000 0.293 71 A C -1.643 176.131 177.584 0.315 0.000 1.075 71 A CA -0.811 51.433 52.037 0.344 0.000 0.680 71 A CB 1.740 20.918 19.000 0.296 0.000 1.279 71 A HN 1.132 nan 8.150 nan 0.000 0.411 72 V N 2.173 122.285 119.914 0.330 0.000 2.443 72 V HA 0.222 4.342 4.120 0.000 0.000 0.272 72 V C 0.975 177.166 176.094 0.162 0.000 1.002 72 V CA 0.231 62.661 62.300 0.216 0.000 0.840 72 V CB 0.588 32.539 31.823 0.214 0.000 1.042 72 V HN 1.065 nan 8.190 nan 0.000 0.446 73 T N 1.507 116.199 114.554 0.230 0.000 2.737 73 T HA -0.222 4.128 4.350 0.000 0.000 0.269 73 T C 2.069 176.808 174.700 0.064 0.000 1.040 73 T CA 2.210 64.452 62.100 0.236 0.000 1.142 73 T CB -0.074 68.901 68.868 0.179 0.000 0.861 73 T HN 0.829 nan 8.240 nan 0.000 0.456 74 S N 1.406 117.128 115.700 0.037 0.000 2.442 74 S HA 0.135 4.605 4.470 0.000 0.000 0.236 74 S C 1.910 176.483 174.600 -0.044 0.000 1.007 74 S CA 0.702 58.901 58.200 -0.001 0.000 0.965 74 S CB -0.266 62.939 63.200 0.009 0.000 0.773 74 S HN 0.565 nan 8.310 nan 0.000 0.504 75 A N 0.959 123.734 122.820 -0.075 0.000 2.469 75 A HA 0.591 4.911 4.320 0.000 0.000 0.245 75 A C 1.013 178.415 177.584 -0.303 0.000 1.221 75 A CA 0.370 52.332 52.037 -0.124 0.000 0.946 75 A CB -0.378 18.598 19.000 -0.041 0.000 1.049 75 A HN 1.340 nan 8.150 nan 0.000 0.529 76 S N -0.602 114.798 115.700 -0.501 0.000 3.477 76 S HA -0.156 4.314 4.470 0.000 0.000 0.371 76 S C 0.029 173.871 174.600 -1.263 0.000 0.965 76 S CA 1.021 58.475 58.200 -1.244 0.000 1.239 76 S CB -2.783 59.949 63.200 -0.781 0.000 0.918 76 S HN 0.857 nan 8.310 nan 0.000 0.498 77 T N 1.148 115.170 114.554 -0.886 0.000 2.916 77 T HA 0.781 5.131 4.350 0.000 0.000 0.298 77 T C -0.002 174.546 174.700 -0.253 0.000 1.031 77 T CA -0.033 61.760 62.100 -0.513 0.000 0.993 77 T CB 1.878 70.499 68.868 -0.411 0.000 1.045 77 T HN 1.102 nan 8.240 nan 0.000 0.454 78 A N 2.404 125.145 122.820 -0.132 0.000 2.312 78 A HA 0.868 5.188 4.320 0.000 0.000 0.328 78 A C -1.608 175.913 177.584 -0.105 0.000 1.158 78 A CA -0.537 51.595 52.037 0.159 0.000 0.821 78 A CB 0.593 19.864 19.000 0.453 0.000 1.170 78 A HN 0.784 nan 8.150 nan 0.000 0.490 79 Y N -0.085 120.377 120.300 0.270 0.000 2.492 79 Y HA 0.632 5.182 4.550 0.000 0.000 0.346 79 Y C -0.101 175.607 175.900 -0.321 0.000 0.997 79 Y CA -0.553 57.556 58.100 0.016 0.000 1.025 79 Y CB 2.434 40.892 38.460 -0.003 0.000 1.263 79 Y HN 0.777 nan 8.280 nan 0.000 0.454 80 M N 2.809 122.131 119.600 -0.463 0.000 2.327 80 M HA 0.519 4.999 4.480 0.000 0.000 0.298 80 M C -1.634 174.435 176.300 -0.386 0.000 1.065 80 M CA -0.278 54.598 55.300 -0.706 0.000 0.916 80 M CB 2.200 33.918 32.600 -1.469 0.000 1.630 80 M HN 0.831 nan 8.290 nan 0.000 0.442 81 E N 4.228 124.270 120.200 -0.262 0.000 2.281 81 E HA 0.836 5.186 4.350 0.000 0.000 0.262 81 E C -1.918 174.588 176.600 -0.156 0.000 0.933 81 E CA -0.775 55.522 56.400 -0.173 0.000 0.809 81 E CB 1.935 31.571 29.700 -0.107 0.000 1.242 81 E HN 0.814 nan 8.360 nan 0.000 0.418 82 L N 1.394 122.623 121.223 0.010 0.000 2.591 82 L HA 0.394 4.734 4.340 0.000 0.000 0.257 82 L C -0.559 176.327 176.870 0.027 0.000 0.935 82 L CA -0.647 54.210 54.840 0.028 0.000 0.873 82 L CB 2.209 44.288 42.059 0.033 0.000 1.397 82 L HN 0.614 nan 8.230 nan 0.000 0.414 83 T N -1.368 113.210 114.554 0.039 0.000 2.778 83 T HA 0.350 4.700 4.350 0.000 0.000 0.293 83 T C 0.358 175.086 174.700 0.047 0.000 1.144 83 T CA -0.425 61.694 62.100 0.031 0.000 1.010 83 T CB 1.643 70.522 68.868 0.019 0.000 1.325 83 T HN 0.598 nan 8.240 nan 0.000 0.515 84 N N 0.763 119.485 118.700 0.035 0.000 2.166 84 N HA -0.061 4.679 4.740 0.000 0.000 0.186 84 N C 1.271 176.816 175.510 0.058 0.000 1.019 84 N CA 1.130 54.206 53.050 0.043 0.000 0.856 84 N CB -0.214 38.287 38.487 0.023 0.000 0.993 84 N HN 0.573 nan 8.380 nan 0.000 0.426 85 E N 0.609 120.838 120.200 0.049 0.000 2.463 85 E HA -0.078 4.272 4.350 0.000 0.000 0.201 85 E C 0.576 177.233 176.600 0.095 0.000 1.045 85 E CA 0.571 57.005 56.400 0.057 0.000 0.872 85 E CB -0.049 29.672 29.700 0.034 0.000 0.797 85 E HN 0.297 nan 8.360 nan 0.000 0.538 86 D N -0.615 119.855 120.400 0.117 0.000 2.350 86 D HA 0.049 4.689 4.640 0.000 0.000 0.213 86 D C -0.194 176.245 176.300 0.231 0.000 1.031 86 D CA 0.242 54.359 54.000 0.196 0.000 0.861 86 D CB 0.207 41.107 40.800 0.167 0.000 0.926 86 D HN -0.083 nan 8.370 nan 0.000 0.520 87 S N 0.790 116.584 115.700 0.155 0.000 2.465 87 S HA 0.539 5.009 4.470 0.000 0.000 0.280 87 S C 0.274 174.926 174.600 0.087 0.000 1.232 87 S CA -0.328 57.959 58.200 0.145 0.000 1.066 87 S CB 1.079 64.354 63.200 0.126 0.000 0.929 87 S HN 0.326 nan 8.310 nan 0.000 0.494 88 A N 3.286 126.132 122.820 0.043 0.000 2.457 88 A HA 0.667 4.987 4.320 0.000 0.000 0.305 88 A C -1.487 175.952 177.584 -0.242 0.000 1.110 88 A CA -0.692 51.264 52.037 -0.136 0.000 0.616 88 A CB 0.558 19.393 19.000 -0.274 0.000 1.371 88 A HN 0.504 nan 8.150 nan 0.000 0.525 89 V N 0.603 120.308 119.914 -0.347 0.000 2.435 89 V HA 0.552 4.672 4.120 0.000 0.000 0.290 89 V C -1.388 174.367 176.094 -0.566 0.000 1.030 89 V CA -0.166 61.924 62.300 -0.351 0.000 0.881 89 V CB 0.965 32.600 31.823 -0.312 0.000 0.983 89 V HN 0.650 nan 8.190 nan 0.000 0.445 90 Y N 3.894 124.099 120.300 -0.159 0.000 2.341 90 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 90 Y C -0.430 175.427 175.900 -0.071 0.000 0.965 90 Y CA -0.635 57.457 58.100 -0.013 0.000 1.108 90 Y CB 1.385 39.928 38.460 0.139 0.000 1.180 90 Y HN 0.519 nan 8.280 nan 0.000 0.458 91 Y N 1.702 122.184 120.300 0.303 0.000 2.457 91 Y HA 0.601 5.151 4.550 0.000 0.000 0.333 91 Y C 0.178 176.057 175.900 -0.034 0.000 1.119 91 Y CA -1.355 56.871 58.100 0.209 0.000 1.143 91 Y CB 1.450 40.140 38.460 0.382 0.000 1.230 91 Y HN 0.707 nan 8.280 nan 0.000 0.469 92 c N -0.005 118.534 118.600 -0.101 0.000 2.507 92 c HA 0.939 5.509 4.570 0.000 0.000 0.319 92 c C -0.129 173.688 174.090 -0.456 0.000 1.208 92 c CA -0.567 55.376 56.329 -0.643 0.000 1.619 92 c CB 0.835 42.700 42.510 -1.074 0.000 2.230 92 c HN 0.924 nan 8.230 nan 0.000 0.492 93 T N 1.008 115.202 114.554 -0.601 0.000 2.816 93 T HA 0.763 5.113 4.350 0.000 0.000 0.299 93 T C -1.028 173.551 174.700 -0.202 0.000 1.230 93 T CA -0.606 61.115 62.100 -0.632 0.000 1.007 93 T CB 1.600 69.459 68.868 -1.682 0.000 1.289 93 T HN 1.111 nan 8.240 nan 0.000 0.508 94 R N 1.004 121.502 120.500 -0.003 0.000 2.832 94 R HA 0.726 5.066 4.340 0.000 0.000 0.271 94 R C -1.366 175.244 176.300 0.516 0.000 0.996 94 R CA -0.995 55.258 56.100 0.255 0.000 0.977 94 R CB 1.626 31.909 30.300 -0.028 0.000 1.168 94 R HN 0.605 nan 8.270 nan 0.000 0.482 95 W N 2.999 124.580 121.300 0.469 0.000 3.097 95 W HA 0.376 5.036 4.660 0.000 0.000 0.335 95 W C -2.979 173.841 176.519 0.502 0.000 1.114 95 W CA -2.530 55.010 57.345 0.326 0.000 1.231 95 W CB 2.110 31.673 29.460 0.172 0.000 1.388 95 W HN 0.484 nan 8.180 nan 0.000 0.485 96 P HA -0.024 nan 4.420 nan 0.000 0.270 96 P C -0.148 177.337 177.300 0.309 0.000 1.223 96 P CA 0.656 63.804 63.100 0.080 0.000 0.785 96 P CB 0.363 31.956 31.700 -0.179 0.000 0.923 97 H N 1.360 120.503 119.070 0.123 0.000 2.511 97 H HA 0.189 4.745 4.556 0.000 0.000 0.346 97 H C -0.725 174.756 175.328 0.254 0.000 1.128 97 H CA -0.602 55.628 56.048 0.303 0.000 1.342 97 H CB 0.003 29.852 29.762 0.145 0.000 1.470 97 H HN 0.337 nan 8.280 nan 0.000 0.546 98 Y N 3.809 124.180 120.300 0.118 0.000 2.620 98 Y HA 0.004 4.554 4.550 0.000 0.000 0.330 98 Y C -0.528 175.364 175.900 -0.013 0.000 1.186 98 Y CA 0.534 58.645 58.100 0.018 0.000 1.467 98 Y CB -0.056 38.461 38.460 0.096 0.000 1.262 98 Y HN 0.730 nan 8.280 nan 0.000 0.550 99 Y N 3.477 123.220 120.300 -0.928 0.000 2.510 99 Y HA 0.272 4.822 4.550 0.000 0.000 0.285 99 Y C -0.499 174.981 175.900 -0.700 0.000 1.089 99 Y CA -0.535 57.134 58.100 -0.719 0.000 1.007 99 Y CB -0.102 38.060 38.460 -0.496 0.000 1.372 99 Y HN 0.480 nan 8.280 nan 0.000 0.563 100 F N 3.021 122.935 119.950 -0.060 0.000 2.441 100 F HA 0.210 4.737 4.527 0.000 0.000 0.337 100 F C 0.795 176.624 175.800 0.047 0.000 1.182 100 F CA -0.503 57.488 58.000 -0.015 0.000 1.279 100 F CB 0.366 39.381 39.000 0.025 0.000 1.614 100 F HN 0.170 nan 8.300 nan 0.000 0.574 101 D N 0.198 120.624 120.400 0.044 0.000 2.178 101 D HA -0.177 4.463 4.640 0.000 0.000 0.202 101 D C -0.119 176.006 176.300 -0.291 0.000 0.974 101 D CA 1.271 55.185 54.000 -0.144 0.000 0.841 101 D CB -0.247 40.394 40.800 -0.266 0.000 0.953 101 D HN 0.268 nan 8.370 nan 0.000 0.478 102 Y N -1.472 118.870 120.300 0.070 0.000 2.425 102 Y HA 0.455 5.005 4.550 0.000 0.000 0.344 102 Y C -0.679 175.264 175.900 0.070 0.000 0.969 102 Y CA -1.255 56.902 58.100 0.095 0.000 1.052 102 Y CB 1.491 39.911 38.460 -0.065 0.000 1.215 102 Y HN -0.220 nan 8.280 nan 0.000 0.451 103 W N 0.647 122.004 121.300 0.095 0.000 2.799 103 W HA 0.719 5.379 4.660 0.000 0.000 0.349 103 W C 0.245 176.806 176.519 0.070 0.000 1.100 103 W CA -1.256 56.108 57.345 0.032 0.000 1.174 103 W CB 1.315 30.734 29.460 -0.069 0.000 1.427 103 W HN 0.665 nan 8.180 nan 0.000 0.547 104 G N 0.262 109.254 108.800 0.319 0.000 2.528 104 G HA2 0.353 4.313 3.960 0.000 0.000 0.289 104 G HA3 0.353 4.313 3.960 0.000 0.000 0.289 104 G C 0.093 175.198 174.900 0.341 0.000 1.192 104 G CA -0.464 44.779 45.100 0.239 0.000 0.921 104 G HN 0.489 nan 8.290 nan 0.000 0.512 105 Q N -0.438 119.503 119.800 0.235 0.000 2.369 105 Q HA 0.348 4.688 4.340 0.000 0.000 0.206 105 Q C 1.136 177.287 176.000 0.253 0.000 0.963 105 Q CA 0.473 56.418 55.803 0.236 0.000 0.894 105 Q CB -0.234 28.584 28.738 0.134 0.000 0.965 105 Q HN 1.472 nan 8.270 nan 0.000 0.475 106 G N -0.631 108.262 108.800 0.156 0.000 2.907 106 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 106 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 106 G C -0.760 174.096 174.900 -0.073 0.000 1.115 106 G CA -0.492 44.501 45.100 -0.179 0.000 0.760 106 G HN 0.043 nan 8.290 nan 0.000 0.620 107 T N 2.679 117.219 114.554 -0.024 0.000 2.758 107 T HA 0.634 4.984 4.350 0.000 0.000 0.285 107 T C 0.610 175.358 174.700 0.079 0.000 0.981 107 T CA 0.008 62.149 62.100 0.068 0.000 0.965 107 T CB 1.169 70.129 68.868 0.154 0.000 0.927 107 T HN 0.714 nan 8.240 nan 0.000 0.448 108 T N 4.365 118.948 114.554 0.048 0.000 2.817 108 T HA 0.474 4.824 4.350 0.000 0.000 0.293 108 T C -0.471 174.298 174.700 0.116 0.000 0.964 108 T CA -0.433 61.699 62.100 0.054 0.000 1.085 108 T CB 0.457 69.334 68.868 0.016 0.000 0.921 108 T HN 0.283 nan 8.240 nan 0.000 0.502 109 L N 3.881 125.209 121.223 0.174 0.000 2.356 109 L HA 0.623 4.963 4.340 0.000 0.000 0.277 109 L C -0.541 176.433 176.870 0.174 0.000 0.996 109 L CA -0.070 54.889 54.840 0.198 0.000 0.822 109 L CB 1.944 44.191 42.059 0.314 0.000 1.256 109 L HN 0.574 nan 8.230 nan 0.000 0.413 110 T N 4.501 119.149 114.554 0.157 0.000 2.809 110 T HA 0.530 4.880 4.350 0.000 0.000 0.284 110 T C -0.806 174.008 174.700 0.191 0.000 0.992 110 T CA -0.386 61.824 62.100 0.183 0.000 0.957 110 T CB 1.486 70.477 68.868 0.205 0.000 0.942 110 T HN 0.322 nan 8.240 nan 0.000 0.439 111 V N 3.399 123.413 119.914 0.167 0.000 2.333 111 V HA 0.713 4.833 4.120 0.000 0.000 0.274 111 V C 0.136 176.297 176.094 0.113 0.000 1.028 111 V CA -0.198 62.179 62.300 0.128 0.000 0.851 111 V CB 1.032 32.914 31.823 0.098 0.000 1.000 111 V HN 0.923 nan 8.190 nan 0.000 0.456 112 S N 2.948 118.709 115.700 0.101 0.000 2.570 112 S HA 0.477 4.947 4.470 0.000 0.000 0.270 112 S C 0.554 175.108 174.600 -0.077 0.000 1.149 112 S CA -0.298 57.899 58.200 -0.005 0.000 0.837 112 S CB 2.420 65.605 63.200 -0.026 0.000 1.124 112 S HN 0.540 nan 8.310 nan 0.000 0.465 113 S N 1.161 116.768 115.700 -0.156 0.000 2.524 113 S HA 0.401 4.871 4.470 0.000 0.000 0.215 113 S C 0.714 175.179 174.600 -0.227 0.000 0.986 113 S CA 0.191 58.307 58.200 -0.139 0.000 0.911 113 S CB 0.173 63.312 63.200 -0.102 0.000 0.805 113 S HN 0.921 nan 8.310 nan 0.000 0.501 114 A N 2.964 125.515 122.820 -0.448 0.000 2.466 114 A HA 0.363 4.683 4.320 0.000 0.000 0.238 114 A C 0.470 177.789 177.584 -0.442 0.000 1.074 114 A CA -0.184 51.509 52.037 -0.572 0.000 0.774 114 A CB 0.178 18.571 19.000 -1.013 0.000 1.015 114 A HN 0.476 nan 8.150 nan 0.000 0.498 115 K N 0.745 121.041 120.400 -0.174 0.000 2.166 115 K HA 0.506 4.826 4.320 0.000 0.000 0.245 115 K C -0.673 176.059 176.600 0.220 0.000 0.967 115 K CA -0.518 55.795 56.287 0.043 0.000 0.863 115 K CB 0.675 33.195 32.500 0.033 0.000 1.107 115 K HN 0.433 nan 8.250 nan 0.000 0.436 116 T N 2.295 117.023 114.554 0.290 0.000 2.765 116 T HA -0.003 4.347 4.350 0.000 0.000 0.275 116 T C -0.544 174.323 174.700 0.278 0.000 1.007 116 T CA 0.576 62.871 62.100 0.325 0.000 1.175 116 T CB -0.262 68.723 68.868 0.195 0.000 0.993 116 T HN 0.549 nan 8.240 nan 0.000 0.510 117 T N 2.964 117.736 114.554 0.363 0.000 2.937 117 T HA 0.594 4.944 4.350 0.000 0.000 0.297 117 T C 0.113 174.967 174.700 0.257 0.000 0.991 117 T CA -0.740 61.516 62.100 0.259 0.000 0.990 117 T CB 1.503 70.495 68.868 0.206 0.000 0.991 117 T HN 0.734 nan 8.240 nan 0.000 0.440 118 A N 5.392 128.325 122.820 0.189 0.000 2.425 118 A HA 0.636 4.956 4.320 0.000 0.000 0.249 118 A C -2.014 175.587 177.584 0.028 0.000 1.084 118 A CA -1.189 50.929 52.037 0.134 0.000 0.781 118 A CB -0.201 18.865 19.000 0.110 0.000 1.019 118 A HN 0.552 nan 8.150 nan 0.000 0.490 119 P HA 0.219 nan 4.420 nan 0.000 0.276 119 P C -0.397 176.836 177.300 -0.112 0.000 1.244 119 P CA -0.230 62.826 63.100 -0.074 0.000 0.801 119 P CB 1.114 32.667 31.700 -0.246 0.000 1.006 120 S N 0.277 115.877 115.700 -0.168 0.000 2.508 120 S HA 0.398 4.868 4.470 0.000 0.000 0.284 120 S C -0.211 174.060 174.600 -0.548 0.000 1.192 120 S CA -0.569 57.434 58.200 -0.327 0.000 1.070 120 S CB 0.611 63.587 63.200 -0.375 0.000 1.004 120 S HN 0.201 nan 8.310 nan 0.000 0.493 121 V N 4.778 124.408 119.914 -0.473 0.000 2.409 121 V HA 0.470 4.590 4.120 0.000 0.000 0.291 121 V C -1.474 174.458 176.094 -0.270 0.000 1.020 121 V CA -0.704 61.374 62.300 -0.369 0.000 0.848 121 V CB 0.746 32.457 31.823 -0.187 0.000 0.990 121 V HN 0.761 nan 8.190 nan 0.000 0.430 122 Y N 5.763 126.070 120.300 0.012 0.000 2.376 122 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 122 Y C -2.259 173.665 175.900 0.041 0.000 0.965 122 Y CA -3.485 54.631 58.100 0.028 0.000 1.078 122 Y CB 1.893 40.374 38.460 0.034 0.000 1.193 122 Y HN 0.420 nan 8.280 nan 0.000 0.452 123 P HA 0.206 nan 4.420 nan 0.000 0.278 123 P C -0.954 176.443 177.300 0.160 0.000 1.238 123 P CA -0.348 62.856 63.100 0.173 0.000 0.794 123 P CB 1.773 33.570 31.700 0.161 0.000 0.955 124 L N 2.477 123.791 121.223 0.151 0.000 2.337 124 L HA 0.470 4.811 4.340 0.000 0.000 0.269 124 L C 0.394 177.296 176.870 0.054 0.000 1.018 124 L CA -0.828 54.074 54.840 0.102 0.000 0.876 124 L CB 0.189 42.310 42.059 0.103 0.000 1.236 124 L HN 0.425 nan 8.230 nan 0.000 0.436 125 A N 6.098 128.958 122.820 0.067 0.000 2.331 125 A HA 0.786 5.106 4.320 0.000 0.000 0.283 125 A C -2.110 175.488 177.584 0.024 0.000 1.142 125 A CA -0.930 51.145 52.037 0.063 0.000 0.812 125 A CB -0.156 18.951 19.000 0.178 0.000 1.074 125 A HN 0.506 nan 8.150 nan 0.000 0.497 126 P HA 0.392 nan 4.420 nan 0.000 0.274 126 P C -0.458 176.879 177.300 0.062 0.000 1.237 126 P CA -0.034 63.056 63.100 -0.018 0.000 0.793 126 P CB 1.060 32.702 31.700 -0.096 0.000 0.977 127 V N -1.277 118.662 119.914 0.042 0.000 3.001 127 V HA 0.366 4.486 4.120 0.000 0.000 0.314 127 V C 0.091 176.211 176.094 0.043 0.000 1.099 127 V CA -1.296 61.035 62.300 0.051 0.000 0.989 127 V CB 1.124 32.969 31.823 0.036 0.000 1.040 127 V HN 0.872 nan 8.190 nan 0.000 0.434 128 C N 3.356 122.683 119.300 0.044 0.000 2.298 128 C HA 0.466 4.926 4.460 0.000 0.000 0.395 128 C C 1.770 176.775 174.990 0.025 0.000 1.526 128 C CA 1.931 60.970 59.018 0.036 0.000 1.458 128 C CB -1.553 26.206 27.740 0.031 0.000 2.506 128 C HN 2.512 nan 8.230 nan 0.000 0.604 129 G N 4.645 113.459 108.800 0.023 0.000 2.231 129 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 129 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 129 G C 0.240 175.146 174.900 0.010 0.000 0.996 129 G CA 0.306 45.414 45.100 0.015 0.000 0.645 129 G HN 0.668 nan 8.290 nan 0.000 0.498 130 D N 1.125 121.530 120.400 0.009 0.000 2.352 130 D HA 0.323 4.963 4.640 0.000 0.000 0.236 130 D C 0.632 176.926 176.300 -0.010 0.000 1.148 130 D CA 0.872 54.868 54.000 -0.006 0.000 0.844 130 D CB 0.566 41.355 40.800 -0.018 0.000 0.933 130 D HN 0.301 nan 8.370 nan 0.000 0.507 131 T N -0.706 113.850 114.554 0.004 0.000 2.856 131 T HA 0.479 4.830 4.350 0.000 0.000 0.283 131 T C -0.838 173.864 174.700 0.004 0.000 1.008 131 T CA -0.430 61.674 62.100 0.005 0.000 0.997 131 T CB 1.662 70.544 68.868 0.023 0.000 0.992 131 T HN -0.133 nan 8.240 nan 0.000 0.454 132 T N 2.725 117.280 114.554 0.001 0.000 2.991 132 T HA 0.602 4.952 4.350 0.000 0.000 0.303 132 T C 0.440 175.141 174.700 0.002 0.000 1.015 132 T CA 0.872 62.974 62.100 0.003 0.000 1.007 132 T CB 0.284 69.153 68.868 0.002 0.000 1.034 132 T HN 1.239 nan 8.240 nan 0.000 0.446 133 G N 3.645 112.448 108.800 0.005 0.000 2.550 133 G HA2 -0.274 3.686 3.960 0.000 0.000 0.277 133 G HA3 -0.274 3.686 3.960 0.000 0.000 0.277 133 G C 0.845 175.748 174.900 0.006 0.000 1.190 133 G CA 0.706 45.809 45.100 0.004 0.000 0.971 133 G HN 1.880 nan 8.290 nan 0.000 0.559 134 S N -0.186 115.516 115.700 0.004 0.000 2.583 134 S HA 0.587 5.057 4.470 0.000 0.000 0.239 134 S C 0.529 175.134 174.600 0.008 0.000 0.966 134 S CA 0.899 59.104 58.200 0.008 0.000 0.973 134 S CB -0.146 63.058 63.200 0.007 0.000 0.794 134 S HN 2.010 nan 8.310 nan 0.000 0.463 135 S N 0.108 115.809 115.700 0.000 0.000 2.568 135 S HA 0.801 5.271 4.470 0.000 0.000 0.293 135 S C -0.733 173.857 174.600 -0.016 0.000 1.089 135 S CA -0.778 57.416 58.200 -0.010 0.000 0.945 135 S CB 1.655 64.838 63.200 -0.028 0.000 1.077 135 S HN 0.395 nan 8.310 nan 0.000 0.485 136 V N 1.092 120.986 119.914 -0.034 0.000 2.815 136 V HA 0.777 4.897 4.120 0.000 0.000 0.314 136 V C -0.769 175.238 176.094 -0.145 0.000 1.064 136 V CA -0.199 62.064 62.300 -0.063 0.000 0.952 136 V CB 2.201 34.009 31.823 -0.026 0.000 1.020 136 V HN 1.127 nan 8.190 nan 0.000 0.439 137 T N 6.734 121.192 114.554 -0.160 0.000 2.823 137 T HA 0.707 5.057 4.350 0.000 0.000 0.279 137 T C -0.961 173.575 174.700 -0.274 0.000 0.998 137 T CA -0.252 61.733 62.100 -0.192 0.000 0.994 137 T CB 1.274 70.084 68.868 -0.097 0.000 0.960 137 T HN 0.410 nan 8.240 nan 0.000 0.448 138 L N 1.775 122.787 121.223 -0.351 0.000 2.286 138 L HA 0.948 5.288 4.340 0.000 0.000 0.265 138 L C 0.588 177.356 176.870 -0.171 0.000 1.012 138 L CA -0.336 54.285 54.840 -0.365 0.000 0.818 138 L CB 1.886 43.602 42.059 -0.572 0.000 1.337 138 L HN 0.877 nan 8.230 nan 0.000 0.438 139 G N -1.094 107.724 108.800 0.029 0.000 2.695 139 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 139 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 139 G C -2.139 172.992 174.900 0.386 0.000 1.410 139 G CA -0.447 44.795 45.100 0.237 0.000 0.844 139 G HN 0.676 nan 8.290 nan 0.000 0.478 140 c N 0.505 119.319 118.600 0.357 0.000 2.686 140 c HA 0.776 5.346 4.570 0.000 0.000 0.318 140 c C -1.415 172.753 174.090 0.130 0.000 1.160 140 c CA -0.678 55.762 56.329 0.184 0.000 1.396 140 c CB 0.674 43.166 42.510 -0.029 0.000 1.924 140 c HN 0.870 nan 8.230 nan 0.000 0.471 141 L N 6.689 127.971 121.223 0.099 0.000 2.349 141 L HA 0.774 5.114 4.340 0.000 0.000 0.278 141 L C -0.895 175.965 176.870 -0.017 0.000 0.996 141 L CA -0.071 54.825 54.840 0.092 0.000 0.825 141 L CB 1.760 43.926 42.059 0.179 0.000 1.243 141 L HN 0.519 nan 8.230 nan 0.000 0.412 142 V N 5.301 125.212 119.914 -0.005 0.000 2.328 142 V HA 0.538 4.658 4.120 0.000 0.000 0.278 142 V C -0.050 176.086 176.094 0.069 0.000 1.021 142 V CA -0.637 61.632 62.300 -0.053 0.000 0.838 142 V CB 1.074 32.853 31.823 -0.073 0.000 0.999 142 V HN 0.762 nan 8.190 nan 0.000 0.447 143 K N 2.998 123.386 120.400 -0.020 0.000 2.375 143 K HA 0.645 4.965 4.320 0.000 0.000 0.249 143 K C 0.564 177.211 176.600 0.080 0.000 0.942 143 K CA -0.016 56.308 56.287 0.062 0.000 0.806 143 K CB 1.893 34.428 32.500 0.058 0.000 1.227 143 K HN 0.967 nan 8.250 nan 0.000 0.430 144 G N 3.163 112.004 108.800 0.069 0.000 2.324 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 144 G C -0.832 174.128 174.900 0.099 0.000 1.079 144 G CA 1.011 46.137 45.100 0.043 0.000 1.026 144 G HN 0.610 nan 8.290 nan 0.000 0.506 145 Y N -2.094 118.223 120.300 0.029 0.000 2.598 145 Y HA 0.896 5.446 4.550 0.000 0.000 0.340 145 Y C -0.535 175.512 175.900 0.244 0.000 1.038 145 Y CA -3.154 54.935 58.100 -0.019 0.000 1.100 145 Y CB 1.579 39.829 38.460 -0.350 0.000 1.281 145 Y HN 0.531 nan 8.280 nan 0.000 0.488 146 F N 2.857 122.954 119.950 0.246 0.000 2.669 146 F HA 0.604 5.131 4.527 0.000 0.000 0.315 146 F C -3.093 172.978 175.800 0.451 0.000 1.109 146 F CA -1.821 56.377 58.000 0.331 0.000 1.028 146 F CB 2.258 41.372 39.000 0.190 0.000 1.287 146 F HN 0.474 nan 8.300 nan 0.000 0.452 147 P HA 0.287 nan 4.420 nan 0.000 0.325 147 P C -1.052 176.158 177.300 -0.151 0.000 1.298 147 P CA -0.279 62.260 63.100 -0.936 0.000 0.771 147 P CB 1.367 32.415 31.700 -1.088 0.000 1.389 148 E N 0.114 120.081 120.200 -0.389 0.000 2.374 148 E HA 0.282 4.632 4.350 0.000 0.000 0.260 148 E C -1.673 174.859 176.600 -0.114 0.000 1.101 148 E CA -0.964 55.299 56.400 -0.228 0.000 0.907 148 E CB -0.028 29.398 29.700 -0.455 0.000 1.014 148 E HN 0.451 nan 8.360 nan 0.000 0.427 149 P HA 0.409 nan 4.420 nan 0.000 0.319 149 P C -1.039 176.261 177.300 0.001 0.000 1.291 149 P CA -0.567 62.518 63.100 -0.026 0.000 0.817 149 P CB 1.224 32.891 31.700 -0.055 0.000 1.349 150 V N -4.698 115.158 119.914 -0.097 0.000 2.841 150 V HA 0.637 4.757 4.120 0.000 0.000 0.310 150 V C -0.512 175.503 176.094 -0.132 0.000 1.090 150 V CA -0.507 61.683 62.300 -0.184 0.000 0.930 150 V CB 1.335 32.864 31.823 -0.489 0.000 1.014 150 V HN 0.458 nan 8.190 nan 0.000 0.425 151 T N 5.540 120.022 114.554 -0.120 0.000 2.743 151 T HA 0.664 5.014 4.350 0.000 0.000 0.292 151 T C -0.384 174.238 174.700 -0.130 0.000 0.972 151 T CA -0.047 61.994 62.100 -0.099 0.000 0.967 151 T CB 0.911 69.731 68.868 -0.079 0.000 0.926 151 T HN 0.781 nan 8.240 nan 0.000 0.459 161 S N -0.923 114.806 115.700 0.047 0.000 3.261 161 S HA -0.173 4.297 4.470 0.000 0.000 0.287 161 S C 1.227 175.842 174.600 0.026 0.000 1.281 161 S CA 2.014 60.227 58.200 0.021 0.000 1.053 161 S CB -1.293 61.920 63.200 0.022 0.000 1.251 161 S HN 1.101 nan 8.310 nan 0.000 0.659 162 G N -0.332 108.497 108.800 0.049 0.000 2.238 162 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 162 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 162 G C 0.900 175.834 174.900 0.056 0.000 0.996 162 G CA 0.820 45.949 45.100 0.048 0.000 0.632 162 G HN 1.562 nan 8.290 nan 0.000 0.503 163 S N -0.643 115.093 115.700 0.059 0.000 2.423 163 S HA 0.292 4.762 4.470 0.000 0.000 0.231 163 S C 1.072 175.704 174.600 0.054 0.000 1.014 163 S CA 1.305 59.535 58.200 0.049 0.000 0.965 163 S CB 0.174 63.402 63.200 0.046 0.000 0.785 163 S HN 1.244 nan 8.310 nan 0.000 0.495 164 L N 2.659 123.934 121.223 0.086 0.000 2.287 164 L HA 0.555 4.895 4.340 0.000 0.000 0.280 164 L C 0.469 177.388 176.870 0.083 0.000 1.055 164 L CA -0.167 54.714 54.840 0.069 0.000 0.863 164 L CB 0.773 42.882 42.059 0.084 0.000 1.245 164 L HN 0.257 nan 8.230 nan 0.000 0.432 165 S N 0.325 116.044 115.700 0.032 0.000 2.554 165 S HA 0.184 4.654 4.470 0.000 0.000 0.227 165 S C 0.646 175.228 174.600 -0.029 0.000 1.050 165 S CA 0.211 58.427 58.200 0.027 0.000 0.927 165 S CB -0.138 63.076 63.200 0.023 0.000 0.859 165 S HN 0.636 nan 8.310 nan 0.000 0.494 166 S N 1.323 116.991 115.700 -0.054 0.000 2.610 166 S HA 0.701 5.171 4.470 0.000 0.000 0.273 166 S C 0.791 175.304 174.600 -0.143 0.000 1.274 166 S CA -0.056 58.091 58.200 -0.088 0.000 1.023 166 S CB 0.511 63.671 63.200 -0.067 0.000 0.962 166 S HN 1.574 nan 8.310 nan 0.000 0.523 170 H N 1.883 120.927 119.070 -0.043 0.000 2.991 170 H HA 0.520 5.076 4.556 0.000 0.000 0.304 170 H C -0.608 174.603 175.328 -0.195 0.000 1.040 170 H CA -0.353 55.576 56.048 -0.199 0.000 1.410 170 H CB 2.031 31.646 29.762 -0.244 0.000 1.529 170 H HN 0.619 nan 8.280 nan 0.000 0.509 171 T N 5.099 119.610 114.554 -0.072 0.000 2.743 171 T HA 0.314 4.664 4.350 0.000 0.000 0.292 171 T C 0.354 174.973 174.700 -0.135 0.000 0.972 171 T CA -0.462 61.648 62.100 0.016 0.000 0.967 171 T CB 0.107 69.013 68.868 0.064 0.000 0.926 171 T HN 0.136 nan 8.240 nan 0.000 0.459 172 F N 3.285 123.295 119.950 0.101 0.000 2.370 172 F HA 0.424 4.951 4.527 0.000 0.000 0.324 172 F C -1.751 174.092 175.800 0.071 0.000 1.116 172 F CA -2.549 55.495 58.000 0.073 0.000 1.123 172 F CB -0.078 38.959 39.000 0.062 0.000 1.238 172 F HN 0.319 nan 8.300 nan 0.000 0.536 173 P HA 0.184 nan 4.420 nan 0.000 0.268 173 P C -0.911 176.501 177.300 0.187 0.000 1.204 173 P CA -0.239 62.959 63.100 0.163 0.000 0.768 173 P CB 0.510 32.289 31.700 0.132 0.000 0.842 174 A N 2.981 125.907 122.820 0.176 0.000 2.445 174 A HA 0.460 4.780 4.320 0.000 0.000 0.242 174 A C 0.253 177.972 177.584 0.226 0.000 1.075 174 A CA 0.005 52.175 52.037 0.220 0.000 0.777 174 A CB -0.166 18.977 19.000 0.237 0.000 1.013 174 A HN 0.482 nan 8.150 nan 0.000 0.493 175 V N 0.416 120.446 119.914 0.194 0.000 3.040 175 V HA 0.711 4.831 4.120 0.000 0.000 0.312 175 V C -0.269 175.838 176.094 0.023 0.000 1.115 175 V CA -1.113 61.257 62.300 0.118 0.000 0.998 175 V CB 1.391 33.254 31.823 0.067 0.000 1.042 175 V HN 0.783 nan 8.190 nan 0.000 0.433 176 L N 2.166 123.346 121.223 -0.071 0.000 2.395 176 L HA 0.593 4.933 4.340 0.000 0.000 0.269 176 L C 0.081 176.876 176.870 -0.126 0.000 1.133 176 L CA 0.118 54.837 54.840 -0.203 0.000 0.812 176 L CB 1.151 43.084 42.059 -0.210 0.000 1.125 176 L HN 0.962 nan 8.230 nan 0.000 0.452 177 Q N 2.860 122.571 119.800 -0.148 0.000 3.345 177 Q HA 0.315 4.655 4.340 0.000 0.000 0.204 177 Q C -1.150 174.791 176.000 -0.098 0.000 0.847 177 Q CA -0.145 55.605 55.803 -0.090 0.000 0.780 177 Q CB 1.017 29.724 28.738 -0.052 0.000 1.426 177 Q HN 0.841 nan 8.270 nan 0.000 0.460 182 L N 0.917 121.984 121.223 -0.259 0.000 2.381 182 L HA 0.531 4.871 4.340 0.000 0.000 0.268 182 L C -0.649 176.008 176.870 -0.356 0.000 0.997 182 L CA -1.054 53.654 54.840 -0.219 0.000 0.818 182 L CB 1.405 43.403 42.059 -0.100 0.000 1.310 182 L HN -0.120 nan 8.230 nan 0.000 0.416 183 Y N 0.552 120.637 120.300 -0.359 0.000 2.309 183 Y HA 0.324 4.874 4.550 0.000 0.000 0.327 183 Y C 0.548 176.152 175.900 -0.495 0.000 1.172 183 Y CA 0.075 57.847 58.100 -0.548 0.000 1.280 183 Y CB 1.297 39.163 38.460 -0.991 0.000 1.234 183 Y HN 0.389 nan 8.280 nan 0.000 0.512 184 T N 4.964 119.511 114.554 -0.012 0.000 2.886 184 T HA 0.600 4.950 4.350 0.000 0.000 0.292 184 T C -1.351 173.467 174.700 0.198 0.000 1.012 184 T CA -0.703 61.463 62.100 0.110 0.000 0.982 184 T CB 1.097 70.003 68.868 0.064 0.000 1.018 184 T HN 0.549 nan 8.240 nan 0.000 0.451 185 L N 2.416 123.790 121.223 0.252 0.000 2.393 185 L HA 0.899 5.239 4.340 0.000 0.000 0.260 185 L C -0.758 176.214 176.870 0.171 0.000 1.002 185 L CA -0.467 54.508 54.840 0.225 0.000 0.818 185 L CB 2.116 44.334 42.059 0.264 0.000 1.369 185 L HN 0.749 nan 8.230 nan 0.000 0.412 186 S N 1.848 117.671 115.700 0.205 0.000 2.570 186 S HA 0.835 5.306 4.470 0.000 0.000 0.286 186 S C -1.081 173.754 174.600 0.392 0.000 1.099 186 S CA -0.461 57.873 58.200 0.223 0.000 0.913 186 S CB 1.954 65.217 63.200 0.105 0.000 1.085 186 S HN 0.792 nan 8.310 nan 0.000 0.480 187 S N 1.220 117.149 115.700 0.381 0.000 2.546 187 S HA 0.726 5.196 4.470 0.000 0.000 0.272 187 S C -0.986 173.932 174.600 0.529 0.000 1.140 187 S CA -0.400 58.088 58.200 0.479 0.000 0.920 187 S CB 1.291 64.733 63.200 0.403 0.000 1.083 187 S HN 1.483 nan 8.310 nan 0.000 0.476 188 S N 2.427 118.394 115.700 0.445 0.000 2.568 188 S HA 0.884 5.354 4.470 0.000 0.000 0.302 188 S C -0.862 173.680 174.600 -0.097 0.000 1.082 188 S CA -0.782 57.542 58.200 0.207 0.000 1.009 188 S CB 1.635 64.972 63.200 0.228 0.000 1.069 188 S HN 1.163 nan 8.310 nan 0.000 0.500 189 V N 1.266 120.912 119.914 -0.446 0.000 2.760 189 V HA 0.734 4.854 4.120 0.000 0.000 0.309 189 V C -1.281 174.538 176.094 -0.459 0.000 1.077 189 V CA -0.108 61.788 62.300 -0.674 0.000 0.910 189 V CB 2.218 33.165 31.823 -1.460 0.000 1.008 189 V HN 1.132 nan 8.190 nan 0.000 0.424 190 T N 6.322 120.677 114.554 -0.330 0.000 2.815 190 T HA 0.666 5.016 4.350 0.000 0.000 0.289 190 T C -0.403 174.182 174.700 -0.192 0.000 1.000 190 T CA -0.243 61.721 62.100 -0.227 0.000 0.958 190 T CB 1.253 70.036 68.868 -0.143 0.000 0.944 190 T HN 1.081 nan 8.240 nan 0.000 0.442 191 V N 0.679 120.495 119.914 -0.164 0.000 3.181 191 V HA 0.758 4.878 4.120 0.000 0.000 0.314 191 V C 0.140 176.207 176.094 -0.043 0.000 1.173 191 V CA -1.131 61.111 62.300 -0.098 0.000 1.052 191 V CB 1.284 33.058 31.823 -0.082 0.000 1.123 191 V HN 0.689 nan 8.190 nan 0.000 0.454 192 T N 1.247 115.794 114.554 -0.010 0.000 2.888 192 T HA 0.113 4.463 4.350 0.000 0.000 0.301 192 T C 1.297 176.024 174.700 0.046 0.000 1.001 192 T CA 0.917 63.024 62.100 0.012 0.000 1.147 192 T CB 1.049 69.927 68.868 0.015 0.000 0.931 192 T HN 0.961 nan 8.240 nan 0.000 0.541 193 S N 2.750 118.479 115.700 0.048 0.000 2.420 193 S HA -0.106 4.364 4.470 0.000 0.000 0.237 193 S C 1.325 175.986 174.600 0.102 0.000 1.023 193 S CA 0.970 59.222 58.200 0.087 0.000 0.991 193 S CB -0.165 63.074 63.200 0.065 0.000 0.792 193 S HN 0.740 nan 8.310 nan 0.000 0.488 197 W N 3.826 125.119 121.300 -0.012 0.000 2.702 197 W HA 0.756 5.416 4.660 0.000 0.000 0.331 197 W C -2.819 173.699 176.519 -0.002 0.000 1.049 197 W CA -1.688 55.653 57.345 -0.007 0.000 1.230 197 W CB 2.124 31.574 29.460 -0.016 0.000 1.408 197 W HN 0.011 nan 8.180 nan 0.000 0.492 201 Q N 3.275 123.064 119.800 -0.018 0.000 2.368 201 Q HA 0.602 4.942 4.340 0.000 0.000 0.263 201 Q C -0.615 175.453 176.000 0.112 0.000 1.009 201 Q CA -0.282 55.547 55.803 0.044 0.000 0.818 201 Q CB 1.885 30.663 28.738 0.066 0.000 1.239 201 Q HN 0.629 nan 8.270 nan 0.000 0.464 202 S N 2.762 118.520 115.700 0.097 0.000 2.558 202 S HA 0.204 4.674 4.470 0.000 0.000 0.287 202 S C 0.179 174.934 174.600 0.258 0.000 1.321 202 S CA -0.101 58.205 58.200 0.176 0.000 1.048 202 S CB 0.493 63.766 63.200 0.120 0.000 0.844 202 S HN 0.520 nan 8.310 nan 0.000 0.512 203 I N 2.472 123.259 120.570 0.361 0.000 2.418 203 I HA 0.334 4.504 4.170 0.000 0.000 0.287 203 I C 0.013 176.343 176.117 0.355 0.000 1.008 203 I CA -0.460 61.030 61.300 0.316 0.000 1.104 203 I CB 1.963 40.080 38.000 0.196 0.000 1.264 203 I HN 0.697 nan 8.210 nan 0.000 0.438 207 N N 4.085 122.544 118.700 -0.400 0.000 2.442 207 N HA 0.599 5.339 4.740 0.000 0.000 0.274 207 N C -1.073 174.292 175.510 -0.241 0.000 1.002 207 N CA -0.290 52.618 53.050 -0.236 0.000 0.910 207 N CB 2.241 40.633 38.487 -0.159 0.000 1.244 207 N HN 0.512 nan 8.380 nan 0.000 0.492 208 V N 0.775 120.572 119.914 -0.194 0.000 2.555 208 V HA 0.825 4.945 4.120 0.000 0.000 0.302 208 V C -0.249 175.762 176.094 -0.138 0.000 1.038 208 V CA -0.837 61.349 62.300 -0.190 0.000 0.887 208 V CB 1.604 33.298 31.823 -0.215 0.000 0.991 208 V HN 0.781 nan 8.190 nan 0.000 0.434 209 A N 2.613 125.357 122.820 -0.127 0.000 2.359 209 A HA 0.671 4.991 4.320 0.000 0.000 0.303 209 A C -0.882 176.674 177.584 -0.046 0.000 1.066 209 A CA -0.482 51.509 52.037 -0.078 0.000 0.730 209 A CB 0.969 19.926 19.000 -0.072 0.000 1.211 209 A HN 0.997 nan 8.150 nan 0.000 0.439 210 H N 4.690 123.671 119.070 -0.149 0.000 2.736 210 H HA 0.279 4.835 4.556 0.000 0.000 0.271 210 H C -2.205 173.069 175.328 -0.089 0.000 1.184 210 H CA -2.015 53.942 56.048 -0.151 0.000 1.378 210 H CB 1.479 31.146 29.762 -0.159 0.000 1.428 210 H HN 0.377 nan 8.280 nan 0.000 0.500 211 P HA -0.232 nan 4.420 nan 0.000 0.216 211 P C 1.472 178.597 177.300 -0.293 0.000 1.157 211 P CA 2.188 65.163 63.100 -0.210 0.000 0.880 211 P CB 0.190 31.796 31.700 -0.157 0.000 0.791 212 A N -0.181 122.334 122.820 -0.508 0.000 1.927 212 A HA -0.238 4.082 4.320 0.000 0.000 0.220 212 A C 2.153 179.581 177.584 -0.260 0.000 1.185 212 A CA 2.698 54.492 52.037 -0.406 0.000 0.639 212 A CB -1.504 17.199 19.000 -0.494 0.000 0.820 212 A HN 0.395 nan 8.150 nan 0.000 0.451 213 S N -2.609 112.921 115.700 -0.285 0.000 2.568 213 S HA 0.320 4.790 4.470 0.000 0.000 0.232 213 S C 0.572 175.158 174.600 -0.023 0.000 0.975 213 S CA 0.780 58.959 58.200 -0.035 0.000 0.949 213 S CB -0.171 63.120 63.200 0.151 0.000 0.829 213 S HN 0.809 nan 8.310 nan 0.000 0.479 214 S N 0.834 116.492 115.700 -0.070 0.000 3.473 214 S HA -0.150 4.320 4.470 0.000 0.000 0.339 214 S C 0.321 174.912 174.600 -0.015 0.000 1.148 214 S CA 1.117 59.291 58.200 -0.042 0.000 0.969 214 S CB -2.344 60.839 63.200 -0.029 0.000 0.936 214 S HN 0.767 nan 8.310 nan 0.000 0.530 215 T N 2.063 116.621 114.554 0.007 0.000 2.909 215 T HA 0.476 4.826 4.350 0.000 0.000 0.289 215 T C 0.154 174.851 174.700 -0.006 0.000 1.005 215 T CA -0.074 62.038 62.100 0.020 0.000 1.084 215 T CB 0.812 69.717 68.868 0.062 0.000 0.975 215 T HN 0.210 nan 8.240 nan 0.000 0.509 216 K N 2.249 122.638 120.400 -0.018 0.000 2.601 216 K HA 0.579 4.899 4.320 0.000 0.000 0.249 216 K C -1.634 174.942 176.600 -0.040 0.000 0.966 216 K CA -0.612 55.653 56.287 -0.036 0.000 0.827 216 K CB 2.065 34.546 32.500 -0.032 0.000 1.178 216 K HN 0.290 nan 8.250 nan 0.000 0.437 217 V N 2.359 122.235 119.914 -0.062 0.000 2.588 217 V HA 0.365 4.485 4.120 0.000 0.000 0.304 217 V C -0.897 175.153 176.094 -0.074 0.000 1.042 217 V CA -0.920 61.344 62.300 -0.061 0.000 0.877 217 V CB 2.098 33.876 31.823 -0.075 0.000 0.996 217 V HN 0.710 nan 8.190 nan 0.000 0.425 218 D N 3.948 124.318 120.400 -0.050 0.000 2.408 218 D HA 0.390 5.030 4.640 0.000 0.000 0.243 218 D C -0.725 175.561 176.300 -0.024 0.000 1.075 218 D CA -0.601 53.370 54.000 -0.049 0.000 0.832 218 D CB 2.376 43.161 40.800 -0.026 0.000 1.162 218 D HN 0.232 nan 8.370 nan 0.000 0.515 219 K N 2.227 122.606 120.400 -0.034 0.000 2.449 219 K HA 0.195 4.515 4.320 0.000 0.000 0.257 219 K C -0.270 176.367 176.600 0.063 0.000 0.989 219 K CA -0.569 55.728 56.287 0.016 0.000 0.916 219 K CB 2.271 34.779 32.500 0.013 0.000 1.136 219 K HN 0.326 nan 8.250 nan 0.000 0.439 220 K N 3.683 124.140 120.400 0.095 0.000 2.339 220 K HA 0.177 4.497 4.320 0.000 0.000 0.286 220 K C -0.218 176.499 176.600 0.194 0.000 1.050 220 K CA -0.562 55.815 56.287 0.149 0.000 0.956 220 K CB 0.418 32.993 32.500 0.124 0.000 0.990 220 K HN 0.289 nan 8.250 nan 0.000 0.475 221 I N 4.920 125.654 120.570 0.273 0.000 2.452 221 I HA 0.026 4.196 4.170 0.000 0.000 0.287 221 I C 0.234 176.598 176.117 0.413 0.000 1.079 221 I CA 0.480 61.968 61.300 0.313 0.000 1.387 221 I CB 0.806 38.974 38.000 0.280 0.000 1.404 221 I HN 0.523 nan 8.210 nan 0.000 0.522 222 E N 7.360 127.753 120.200 0.323 0.000 2.195 222 E HA 0.495 4.845 4.350 0.000 0.000 0.271 222 E C -2.094 174.687 176.600 0.302 0.000 0.923 222 E CA -1.749 54.805 56.400 0.257 0.000 0.790 222 E CB 0.879 30.662 29.700 0.138 0.000 1.155 222 E HN 0.300 nan 8.360 nan 0.000 0.402 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.224 63.100 0.207 0.000 0.800 223 P CB 0.000 31.670 31.700 -0.050 0.000 0.726