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 1k7t_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.256 176.300 -0.074 0.000 0.893 2 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 2 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 3 c N -1.748 116.797 118.600 -0.091 0.000 3.082 3 c HA 0.950 5.520 4.570 0.001 0.000 0.384 3 c C 1.401 175.451 174.090 -0.067 0.000 1.832 3 c CA 0.215 56.508 56.329 -0.060 0.000 1.605 3 c CB 0.710 43.197 42.510 -0.038 0.000 2.303 3 c HN 1.196 nan 8.230 nan 0.000 0.473 4 G N 0.132 108.901 108.800 -0.052 0.000 2.627 4 G HA2 -0.349 3.611 3.960 0.001 0.000 0.312 4 G HA3 -0.349 3.611 3.960 0.001 0.000 0.312 4 G C 0.814 175.685 174.900 -0.048 0.000 1.299 4 G CA 1.070 46.140 45.100 -0.050 0.000 0.989 4 G HN 1.218 nan 8.290 nan 0.000 0.547 5 E N -0.105 120.068 120.200 -0.044 0.000 2.204 5 E HA -0.112 4.238 4.350 0.001 0.000 0.194 5 E C 2.189 178.763 176.600 -0.044 0.000 0.989 5 E CA 1.530 57.908 56.400 -0.037 0.000 0.824 5 E CB -0.060 29.623 29.700 -0.028 0.000 0.756 5 E HN 0.516 nan 8.360 nan 0.000 0.477 6 Q N -1.166 118.595 119.800 -0.064 0.000 2.247 6 Q HA 0.176 4.516 4.340 0.001 0.000 0.205 6 Q C 0.757 176.706 176.000 -0.084 0.000 0.896 6 Q CA 0.471 56.225 55.803 -0.081 0.000 0.950 6 Q CB 1.170 29.831 28.738 -0.129 0.000 1.054 6 Q HN 0.271 nan 8.270 nan 0.000 0.482 7 G N -1.855 106.908 108.800 -0.063 0.000 2.801 7 G HA2 0.127 4.087 3.960 0.001 0.000 0.191 7 G HA3 0.127 4.087 3.960 0.001 0.000 0.191 7 G C -0.004 174.875 174.900 -0.035 0.000 1.223 7 G CA 0.021 45.090 45.100 -0.052 0.000 0.904 7 G HN 0.065 nan 8.290 nan 0.000 0.789 8 S N -0.993 114.687 115.700 -0.033 0.000 4.059 8 S HA 0.041 4.511 4.470 0.001 0.000 0.332 8 S C 1.632 176.217 174.600 -0.026 0.000 1.053 8 S CA 1.018 59.203 58.200 -0.026 0.000 0.932 8 S CB -1.656 61.532 63.200 -0.020 0.000 0.849 8 S HN 2.226 nan 8.310 nan 0.000 0.511 9 G N -0.051 108.730 108.800 -0.031 0.000 2.234 9 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 9 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 9 G C 0.227 175.106 174.900 -0.035 0.000 0.987 9 G CA 0.390 45.470 45.100 -0.033 0.000 0.625 9 G HN 0.564 nan 8.290 nan 0.000 0.532 10 M N 1.163 120.744 119.600 -0.032 0.000 2.193 10 M HA 0.187 4.667 4.480 0.001 0.000 0.332 10 M C 0.805 177.086 176.300 -0.032 0.000 1.044 10 M CA 1.010 56.292 55.300 -0.029 0.000 0.967 10 M CB -0.369 32.215 32.600 -0.027 0.000 1.631 10 M HN 0.492 nan 8.290 nan 0.000 0.454 11 E N 0.284 120.467 120.200 -0.028 0.000 2.299 11 E HA 0.434 4.784 4.350 0.001 0.000 0.265 11 E C -1.094 175.494 176.600 -0.019 0.000 0.911 11 E CA -0.888 55.493 56.400 -0.031 0.000 0.789 11 E CB 1.734 31.409 29.700 -0.041 0.000 1.246 11 E HN 0.621 nan 8.360 nan 0.000 0.427 12 c N 2.596 121.186 118.600 -0.017 0.000 2.443 12 c HA 0.445 5.016 4.570 0.001 0.000 0.369 12 c C -1.542 172.546 174.090 -0.003 0.000 1.241 12 c CA -1.025 55.299 56.329 -0.008 0.000 2.413 12 c CB -0.301 42.203 42.510 -0.011 0.000 2.451 12 c HN 0.643 nan 8.230 nan 0.000 0.595 13 P HA 0.221 nan 4.420 nan 0.000 0.293 13 P C -0.567 176.741 177.300 0.013 0.000 1.304 13 P CA -0.159 62.945 63.100 0.007 0.000 0.767 13 P CB 0.172 31.875 31.700 0.004 0.000 1.247 14 N N 0.005 118.718 118.700 0.023 0.000 2.685 14 N HA -0.243 4.497 4.740 0.001 0.000 0.251 14 N C 0.067 175.605 175.510 0.047 0.000 1.020 14 N CA 1.110 54.178 53.050 0.031 0.000 0.762 14 N CB -1.659 36.836 38.487 0.014 0.000 0.958 14 N HN 0.434 nan 8.380 nan 0.000 0.539 15 N N -3.598 115.144 118.700 0.071 0.000 2.900 15 N HA -0.217 4.524 4.740 0.001 0.000 0.240 15 N C -0.370 175.165 175.510 0.043 0.000 0.953 15 N CA 0.770 53.877 53.050 0.096 0.000 0.950 15 N CB -0.916 37.660 38.487 0.148 0.000 1.102 15 N HN 0.344 nan 8.380 nan 0.000 0.593 16 L N 1.354 122.579 121.223 0.004 0.000 2.605 16 L HA -0.108 4.233 4.340 0.001 0.000 0.296 16 L C 0.813 177.660 176.870 -0.037 0.000 1.255 16 L CA 0.748 55.565 54.840 -0.039 0.000 0.879 16 L CB 0.132 42.157 42.059 -0.057 0.000 1.124 16 L HN 0.237 nan 8.230 nan 0.000 0.507 17 c N 2.867 121.427 118.600 -0.067 0.000 2.527 17 c HA 0.274 4.844 4.570 0.001 0.000 0.396 17 c C 0.523 174.612 174.090 -0.002 0.000 1.289 17 c CA -1.135 55.162 56.329 -0.053 0.000 2.047 17 c CB 0.104 42.550 42.510 -0.107 0.000 2.568 17 c HN 0.891 nan 8.230 nan 0.000 0.573 18 c N 5.754 124.355 118.600 0.003 0.000 2.250 18 c HA 0.537 5.107 4.570 0.001 0.000 0.319 18 c C 0.979 175.079 174.090 0.017 0.000 1.124 18 c CA -0.477 55.871 56.329 0.032 0.000 1.527 18 c CB -1.666 40.841 42.510 -0.005 0.000 2.001 18 c HN 1.089 nan 8.230 nan 0.000 0.435 19 S N 4.249 119.990 115.700 0.068 0.000 2.592 19 S HA -0.008 4.463 4.470 0.001 0.000 0.256 19 S C 1.207 175.745 174.600 -0.103 0.000 1.369 19 S CA 0.526 58.701 58.200 -0.042 0.000 0.984 19 S CB 0.428 63.586 63.200 -0.069 0.000 0.919 19 S HN 0.905 nan 8.310 nan 0.000 0.576 20 Q N -0.647 119.001 119.800 -0.253 0.000 2.437 20 Q HA -0.065 4.276 4.340 0.001 0.000 0.210 20 Q C 0.457 176.361 176.000 -0.161 0.000 0.972 20 Q CA 1.195 56.843 55.803 -0.259 0.000 0.903 20 Q CB -0.553 27.974 28.738 -0.351 0.000 0.967 20 Q HN 0.838 nan 8.270 nan 0.000 0.486 21 Y N 0.535 120.841 120.300 0.011 0.000 2.461 21 Y HA 0.347 4.897 4.550 0.001 0.000 0.277 21 Y C 1.434 177.219 175.900 -0.191 0.000 1.182 21 Y CA -0.331 57.780 58.100 0.018 0.000 1.276 21 Y CB 0.351 38.923 38.460 0.188 0.000 1.087 21 Y HN 0.292 nan 8.280 nan 0.000 0.519 22 G N -0.740 108.014 108.800 -0.077 0.000 2.137 22 G HA2 -0.298 3.663 3.960 0.001 0.000 0.237 22 G HA3 -0.298 3.663 3.960 0.001 0.000 0.237 22 G C -0.495 174.174 174.900 -0.385 0.000 1.002 22 G CA -0.257 44.691 45.100 -0.254 0.000 0.702 22 G HN 0.319 nan 8.290 nan 0.000 0.515 23 Y N -1.007 119.360 120.300 0.110 0.000 2.468 23 Y HA 0.642 5.192 4.550 0.001 0.000 0.342 23 Y C 0.938 176.940 175.900 0.170 0.000 1.021 23 Y CA -1.269 56.916 58.100 0.141 0.000 1.079 23 Y CB 1.447 40.018 38.460 0.186 0.000 1.226 23 Y HN 0.215 nan 8.280 nan 0.000 0.460 24 c N 2.068 120.835 118.600 0.278 0.000 2.369 24 c HA 0.902 5.473 4.570 0.001 0.000 0.358 24 c C 0.778 174.811 174.090 -0.095 0.000 1.274 24 c CA -0.047 56.340 56.329 0.097 0.000 1.935 24 c CB -0.281 42.252 42.510 0.039 0.000 2.431 24 c HN 1.029 nan 8.230 nan 0.000 0.545 25 G N 2.747 111.352 108.800 -0.326 0.000 2.321 25 G HA2 0.528 4.489 3.960 0.001 0.000 0.296 25 G HA3 0.528 4.489 3.960 0.001 0.000 0.296 25 G C -1.922 172.600 174.900 -0.630 0.000 1.287 25 G CA -0.532 44.090 45.100 -0.797 0.000 0.846 25 G HN 0.572 nan 8.290 nan 0.000 0.508 26 M N -0.142 119.092 119.600 -0.611 0.000 2.518 26 M HA 0.816 5.296 4.480 0.001 0.000 0.300 26 M C -0.066 176.153 176.300 -0.135 0.000 1.175 26 M CA 0.787 55.931 55.300 -0.261 0.000 0.890 26 M CB 2.035 34.555 32.600 -0.132 0.000 1.710 26 M HN 2.527 nan 8.290 nan 0.000 0.453 27 G N 1.537 110.318 108.800 -0.031 0.000 2.375 27 G HA2 0.262 4.223 3.960 0.001 0.000 0.663 27 G HA3 0.262 4.223 3.960 0.001 0.000 0.663 27 G C 0.224 175.084 174.900 -0.068 0.000 1.391 27 G CA -0.272 44.886 45.100 0.096 0.000 0.949 27 G HN 1.297 nan 8.290 nan 0.000 0.646 28 G N -0.326 108.542 108.800 0.112 0.000 2.550 28 G HA2 -0.246 3.715 3.960 0.001 0.000 0.222 28 G HA3 -0.246 3.715 3.960 0.001 0.000 0.222 28 G C 1.236 176.077 174.900 -0.097 0.000 1.113 28 G CA 2.127 47.271 45.100 0.073 0.000 0.748 28 G HN 0.737 nan 8.290 nan 0.000 0.585 29 D N -0.280 120.099 120.400 -0.036 0.000 2.097 29 D HA -0.059 4.582 4.640 0.001 0.000 0.197 29 D C 2.202 178.340 176.300 -0.269 0.000 0.984 29 D CA 1.076 54.972 54.000 -0.173 0.000 0.826 29 D CB -0.218 40.414 40.800 -0.281 0.000 0.973 29 D HN 0.486 nan 8.370 nan 0.000 0.460 30 Y N 0.189 120.375 120.300 -0.189 0.000 2.301 30 Y HA 0.071 4.622 4.550 0.001 0.000 0.295 30 Y C 2.620 178.331 175.900 -0.314 0.000 1.119 30 Y CA -0.034 57.951 58.100 -0.191 0.000 1.162 30 Y CB -0.826 37.560 38.460 -0.123 0.000 1.046 30 Y HN -0.001 nan 8.280 nan 0.000 0.538 31 c N 0.493 118.877 118.600 -0.360 0.000 2.522 31 c HA 0.237 4.808 4.570 0.001 0.000 0.271 31 c C 2.201 175.818 174.090 -0.788 0.000 1.425 31 c CA 0.346 56.242 56.329 -0.721 0.000 1.751 31 c CB -1.716 40.035 42.510 -1.263 0.000 1.775 31 c HN 0.647 nan 8.230 nan 0.000 0.557 32 G N 0.006 108.463 108.800 -0.571 0.000 3.022 32 G HA2 0.139 4.099 3.960 0.001 0.000 0.157 32 G HA3 0.139 4.099 3.960 0.001 0.000 0.157 32 G C 0.001 174.866 174.900 -0.058 0.000 1.691 32 G CA -0.307 44.693 45.100 -0.168 0.000 1.079 32 G HN 0.344 nan 8.290 nan 0.000 0.549 33 K N 0.513 120.900 120.400 -0.022 0.000 2.350 33 K HA 0.374 4.694 4.320 0.001 0.000 0.279 33 K C 0.944 177.479 176.600 -0.108 0.000 1.027 33 K CA 0.803 57.069 56.287 -0.035 0.000 0.969 33 K CB 0.392 32.883 32.500 -0.014 0.000 0.954 33 K HN 0.973 nan 8.250 nan 0.000 0.474 34 G N 2.726 111.468 108.800 -0.097 0.000 2.176 34 G HA2 -0.279 3.681 3.960 0.001 0.000 0.253 34 G HA3 -0.279 3.681 3.960 0.001 0.000 0.253 34 G C 0.308 175.133 174.900 -0.125 0.000 0.979 34 G CA 0.055 45.071 45.100 -0.139 0.000 0.641 34 G HN 0.750 nan 8.290 nan 0.000 0.530 35 c N 0.980 119.521 118.600 -0.098 0.000 2.596 35 c HA 0.441 5.012 4.570 0.001 0.000 0.414 35 c C 1.954 176.008 174.090 -0.060 0.000 1.396 35 c CA 1.083 57.362 56.329 -0.083 0.000 1.698 35 c CB 0.217 42.679 42.510 -0.080 0.000 2.572 35 c HN 0.637 nan 8.230 nan 0.000 0.604 36 Q N 3.308 123.075 119.800 -0.054 0.000 2.396 36 Q HA 0.197 4.537 4.340 0.001 0.000 0.220 36 Q C 0.212 176.184 176.000 -0.047 0.000 0.900 36 Q CA 0.506 56.280 55.803 -0.048 0.000 0.925 36 Q CB 0.163 28.871 28.738 -0.050 0.000 1.065 36 Q HN 0.957 nan 8.270 nan 0.000 0.535 37 N N -1.486 117.185 118.700 -0.047 0.000 3.322 37 N HA 0.419 5.160 4.740 0.001 0.000 0.233 37 N C -0.457 175.024 175.510 -0.047 0.000 1.399 37 N CA -0.072 52.942 53.050 -0.060 0.000 0.894 37 N CB 1.474 39.915 38.487 -0.077 0.000 1.440 37 N HN 0.106 nan 8.380 nan 0.000 0.503 38 G N -0.446 108.324 108.800 -0.050 0.000 2.409 38 G HA2 0.298 4.259 3.960 0.001 0.000 0.421 38 G HA3 0.298 4.259 3.960 0.001 0.000 0.421 38 G C -0.532 174.427 174.900 0.099 0.000 1.259 38 G CA -0.136 44.970 45.100 0.010 0.000 1.011 38 G HN 1.246 nan 8.290 nan 0.000 0.497 39 A N -0.307 122.572 122.820 0.099 0.000 2.958 39 A HA 0.483 4.804 4.320 0.001 0.000 0.247 39 A C 1.413 179.033 177.584 0.059 0.000 1.679 39 A CA 0.977 53.075 52.037 0.102 0.000 1.345 39 A CB -1.584 17.470 19.000 0.089 0.000 1.013 39 A HN 1.605 nan 8.150 nan 0.000 0.641 40 c N -1.432 117.193 118.600 0.041 0.000 2.905 40 c HA -0.081 4.490 4.570 0.001 0.000 0.371 40 c C 1.381 175.578 174.090 0.177 0.000 1.299 40 c CA 0.224 56.561 56.329 0.014 0.000 2.016 40 c CB -0.488 42.045 42.510 0.039 0.000 2.596 40 c HN 0.837 nan 8.230 nan 0.000 0.747 41 W N -0.341 120.978 121.300 0.031 0.000 3.013 41 W HA 0.166 4.826 4.660 0.000 0.000 0.280 41 W C 1.339 177.876 176.519 0.030 0.000 1.249 41 W CA 0.303 57.664 57.345 0.026 0.000 1.577 41 W CB -0.888 28.588 29.460 0.026 0.000 1.057 41 W HN 0.698 nan 8.180 nan 0.000 0.613 42 T N -1.401 113.310 114.554 0.262 0.000 3.383 42 T HA 0.330 4.681 4.350 0.001 0.000 0.324 42 T C 0.213 175.004 174.700 0.151 0.000 1.822 42 T CA -0.304 61.901 62.100 0.176 0.000 1.424 42 T CB 0.115 69.064 68.868 0.135 0.000 1.093 42 T HN -0.259 nan 8.240 nan 0.000 0.748 43 S N 3.127 118.932 115.700 0.176 0.000 2.885 43 S HA 0.014 4.485 4.470 0.001 0.000 0.334 43 S C 0.619 175.351 174.600 0.220 0.000 1.224 43 S CA -0.091 58.227 58.200 0.196 0.000 1.080 43 S CB -0.157 63.180 63.200 0.228 0.000 0.801 43 S HN 0.593 nan 8.310 nan 0.000 0.510 44 K N 3.199 123.663 120.400 0.105 0.000 2.355 44 K HA 0.193 4.514 4.320 0.001 0.000 0.270 44 K C 0.478 177.028 176.600 -0.084 0.000 1.003 44 K CA -0.434 55.864 56.287 0.017 0.000 0.957 44 K CB 0.362 32.862 32.500 0.000 0.000 0.939 44 K HN 0.317 nan 8.250 nan 0.000 0.482 45 R N 0.936 121.346 120.500 -0.151 0.000 2.637 45 R HA 0.387 4.727 4.340 0.001 0.000 0.269 45 R C 0.211 176.440 176.300 -0.118 0.000 1.089 45 R CA -0.608 55.354 56.100 -0.229 0.000 1.177 45 R CB -0.219 29.974 30.300 -0.179 0.000 1.091 45 R HN 1.035 nan 8.270 nan 0.000 0.540 46 c N -3.694 114.845 118.600 -0.102 0.000 3.266 46 c HA 0.790 5.361 4.570 0.001 0.000 0.369 46 c C 1.028 175.095 174.090 -0.038 0.000 1.580 46 c CA -0.421 55.877 56.329 -0.052 0.000 1.165 46 c CB 0.595 43.087 42.510 -0.031 0.000 1.835 46 c HN 1.021 nan 8.230 nan 0.000 0.433 47 G N 1.305 110.091 108.800 -0.024 0.000 2.578 47 G HA2 -0.217 3.743 3.960 0.001 0.000 0.313 47 G HA3 -0.217 3.743 3.960 0.001 0.000 0.313 47 G C 1.029 175.918 174.900 -0.019 0.000 1.324 47 G CA 1.262 46.351 45.100 -0.019 0.000 0.955 47 G HN 1.853 nan 8.290 nan 0.000 0.541 48 S N -0.290 115.401 115.700 -0.015 0.000 2.372 48 S HA -0.224 4.247 4.470 0.001 0.000 0.227 48 S C 2.260 176.854 174.600 -0.009 0.000 1.044 48 S CA 2.511 60.705 58.200 -0.011 0.000 1.050 48 S CB -0.336 62.858 63.200 -0.009 0.000 0.901 48 S HN 0.643 nan 8.310 nan 0.000 0.447 49 Q N 0.149 119.944 119.800 -0.009 0.000 2.515 49 Q HA 0.319 4.659 4.340 0.001 0.000 0.212 49 Q C 0.864 176.849 176.000 -0.025 0.000 0.970 49 Q CA 0.832 56.631 55.803 -0.008 0.000 0.941 49 Q CB -0.010 28.727 28.738 -0.002 0.000 0.998 49 Q HN 0.532 nan 8.270 nan 0.000 0.518 50 A N -1.206 121.597 122.820 -0.028 0.000 2.579 50 A HA 0.565 4.885 4.320 0.001 0.000 0.254 50 A C 0.930 178.499 177.584 -0.025 0.000 0.873 50 A CA -0.021 51.996 52.037 -0.033 0.000 1.106 50 A CB -0.318 18.652 19.000 -0.050 0.000 1.222 50 A HN 0.231 nan 8.150 nan 0.000 0.470 51 G N -0.486 108.303 108.800 -0.018 0.000 2.168 51 G HA2 0.137 4.097 3.960 0.001 0.000 0.257 51 G HA3 0.137 4.097 3.960 0.001 0.000 0.257 51 G C 1.507 176.396 174.900 -0.018 0.000 0.997 51 G CA 0.855 45.945 45.100 -0.016 0.000 0.708 51 G HN 2.415 nan 8.290 nan 0.000 0.520 52 G N -0.461 108.327 108.800 -0.020 0.000 2.417 52 G HA2 0.068 4.028 3.960 0.001 0.000 0.291 52 G HA3 0.068 4.028 3.960 0.001 0.000 0.291 52 G C 0.004 174.890 174.900 -0.022 0.000 1.094 52 G CA 0.905 45.993 45.100 -0.020 0.000 1.146 52 G HN 1.938 nan 8.290 nan 0.000 0.519 53 K N 0.394 120.778 120.400 -0.026 0.000 2.575 53 K HA 0.590 4.911 4.320 0.001 0.000 0.236 53 K C 0.778 177.360 176.600 -0.030 0.000 0.976 53 K CA -0.278 55.992 56.287 -0.028 0.000 0.985 53 K CB 0.818 33.301 32.500 -0.029 0.000 1.198 53 K HN 0.434 nan 8.250 nan 0.000 0.464 54 T N -0.213 114.325 114.554 -0.027 0.000 2.701 54 T HA -0.107 4.243 4.350 0.001 0.000 0.354 54 T C 0.570 175.246 174.700 -0.040 0.000 1.085 54 T CA -0.319 61.764 62.100 -0.027 0.000 1.094 54 T CB -0.031 68.823 68.868 -0.023 0.000 1.010 54 T HN 0.635 nan 8.240 nan 0.000 0.548 55 c N 3.481 122.054 118.600 -0.045 0.000 2.401 55 c HA 0.561 5.131 4.570 0.001 0.000 0.365 55 c C -1.530 172.478 174.090 -0.136 0.000 1.250 55 c CA -0.949 55.333 56.329 -0.078 0.000 2.131 55 c CB 0.146 42.621 42.510 -0.057 0.000 2.445 55 c HN 0.767 nan 8.230 nan 0.000 0.550 56 P HA 0.329 nan 4.420 nan 0.000 0.279 56 P C -0.027 177.035 177.300 -0.398 0.000 1.282 56 P CA -0.162 62.812 63.100 -0.210 0.000 0.788 56 P CB 0.291 31.890 31.700 -0.169 0.000 1.139 57 N N -1.589 116.927 118.700 -0.307 0.000 2.732 57 N HA -0.228 4.513 4.740 0.001 0.000 0.250 57 N C -0.523 174.878 175.510 -0.182 0.000 1.097 57 N CA 0.960 53.819 53.050 -0.317 0.000 0.812 57 N CB -2.016 36.156 38.487 -0.526 0.000 1.148 57 N HN 0.426 nan 8.380 nan 0.000 0.572 58 N N -1.414 117.214 118.700 -0.121 0.000 2.780 58 N HA -0.187 4.553 4.740 0.001 0.000 0.248 58 N C -0.896 174.716 175.510 0.171 0.000 1.102 58 N CA 1.005 54.095 53.050 0.067 0.000 0.697 58 N CB -1.176 37.407 38.487 0.161 0.000 1.028 58 N HN 0.561 nan 8.380 nan 0.000 0.554 59 H N -0.422 118.502 119.070 -0.243 0.000 2.546 59 H HA 0.331 4.887 4.556 0.001 0.000 0.365 59 H C 0.739 175.904 175.328 -0.272 0.000 1.220 59 H CA -0.226 55.399 56.048 -0.705 0.000 1.386 59 H CB 0.673 30.021 29.762 -0.691 0.000 1.510 59 H HN 0.144 nan 8.280 nan 0.000 0.591 60 c N 0.891 119.433 118.600 -0.097 0.000 2.401 60 c HA 0.207 4.778 4.570 0.001 0.000 0.365 60 c C 0.920 175.068 174.090 0.097 0.000 1.250 60 c CA -0.784 55.596 56.329 0.084 0.000 2.131 60 c CB 0.194 42.818 42.510 0.190 0.000 2.445 60 c HN 0.794 nan 8.230 nan 0.000 0.550 61 c N 5.078 123.736 118.600 0.096 0.000 2.176 61 c HA 0.503 5.073 4.570 0.001 0.000 0.329 61 c C 1.123 175.274 174.090 0.101 0.000 1.113 61 c CA -0.300 56.087 56.329 0.097 0.000 1.562 61 c CB -1.782 40.754 42.510 0.043 0.000 2.040 61 c HN 1.098 nan 8.230 nan 0.000 0.460 62 S N 4.567 120.365 115.700 0.162 0.000 2.589 62 S HA -0.050 4.420 4.470 0.001 0.000 0.256 62 S C 1.368 175.941 174.600 -0.044 0.000 1.383 62 S CA 0.832 59.050 58.200 0.029 0.000 0.983 62 S CB 0.500 63.645 63.200 -0.092 0.000 0.908 62 S HN 0.894 nan 8.310 nan 0.000 0.572 63 Q N 0.119 119.808 119.800 -0.185 0.000 2.119 63 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 63 Q C 1.449 177.267 176.000 -0.304 0.000 0.972 63 Q CA 1.596 57.218 55.803 -0.301 0.000 0.847 63 Q CB -0.697 27.731 28.738 -0.518 0.000 0.903 63 Q HN 0.884 nan 8.270 nan 0.000 0.433 64 Y N 1.014 121.322 120.300 0.014 0.000 2.571 64 Y HA 0.180 4.730 4.550 0.001 0.000 0.294 64 Y C 1.508 177.476 175.900 0.115 0.000 1.141 64 Y CA 0.798 58.935 58.100 0.062 0.000 1.308 64 Y CB 0.094 38.587 38.460 0.054 0.000 1.002 64 Y HN 0.419 nan 8.280 nan 0.000 0.551 65 G N -0.558 108.336 108.800 0.155 0.000 2.141 65 G HA2 -0.200 3.761 3.960 0.001 0.000 0.195 65 G HA3 -0.200 3.761 3.960 0.001 0.000 0.195 65 G C -0.315 174.518 174.900 -0.113 0.000 1.012 65 G CA -0.416 44.704 45.100 0.034 0.000 0.696 65 G HN 0.453 nan 8.290 nan 0.000 0.508 66 H N -0.940 118.215 119.070 0.140 0.000 2.572 66 H HA 0.452 5.008 4.556 0.001 0.000 0.359 66 H C 0.006 175.473 175.328 0.231 0.000 1.134 66 H CA -0.308 55.848 56.048 0.179 0.000 1.187 66 H CB 1.761 31.656 29.762 0.221 0.000 1.597 66 H HN 0.234 nan 8.280 nan 0.000 0.524 67 c N 2.753 121.471 118.600 0.195 0.000 2.499 67 c HA 0.598 5.168 4.570 0.001 0.000 0.386 67 c C 1.177 175.201 174.090 -0.110 0.000 1.293 67 c CA 0.033 56.415 56.329 0.089 0.000 1.884 67 c CB -0.447 42.103 42.510 0.067 0.000 2.509 67 c HN 0.943 nan 8.230 nan 0.000 0.566 68 G N 1.768 110.326 108.800 -0.404 0.000 2.490 68 G HA2 0.674 4.634 3.960 0.001 0.000 0.308 68 G HA3 0.674 4.634 3.960 0.001 0.000 0.308 68 G C -1.988 172.338 174.900 -0.958 0.000 1.286 68 G CA -0.296 44.191 45.100 -1.022 0.000 0.825 68 G HN 0.329 nan 8.290 nan 0.000 0.479 69 F N 0.053 119.614 119.950 -0.650 0.000 2.561 69 F HA 0.818 5.346 4.527 0.001 0.000 0.313 69 F C 0.566 176.280 175.800 -0.143 0.000 1.126 69 F CA -0.094 57.742 58.000 -0.273 0.000 0.918 69 F CB 2.192 41.046 39.000 -0.243 0.000 1.199 69 F HN 1.357 nan 8.300 nan 0.000 0.444 70 G N 0.812 109.786 108.800 0.289 0.000 2.333 70 G HA2 0.472 4.433 3.960 0.001 0.000 0.330 70 G HA3 0.472 4.433 3.960 0.001 0.000 0.330 70 G C 0.155 175.227 174.900 0.287 0.000 1.465 70 G CA -0.221 45.036 45.100 0.262 0.000 0.996 70 G HN 0.945 nan 8.290 nan 0.000 0.655 71 A N -0.398 122.528 122.820 0.178 0.000 2.032 71 A HA -0.001 4.319 4.320 0.001 0.000 0.221 71 A C 1.931 179.573 177.584 0.097 0.000 1.165 71 A CA 2.634 54.741 52.037 0.118 0.000 0.645 71 A CB -0.351 18.695 19.000 0.076 0.000 0.807 71 A HN 0.778 nan 8.150 nan 0.000 0.453 72 E N -1.868 118.395 120.200 0.105 0.000 2.285 72 E HA -0.025 4.326 4.350 0.001 0.000 0.194 72 E C 1.245 177.673 176.600 -0.287 0.000 0.997 72 E CA 1.065 57.404 56.400 -0.101 0.000 0.845 72 E CB -0.184 29.393 29.700 -0.204 0.000 0.782 72 E HN 0.869 nan 8.360 nan 0.000 0.491 73 Y N -1.745 118.595 120.300 0.067 0.000 2.333 73 Y HA 0.037 4.587 4.550 0.001 0.000 0.287 73 Y C 2.238 178.173 175.900 0.059 0.000 1.149 73 Y CA 0.162 58.298 58.100 0.060 0.000 1.193 73 Y CB -0.466 38.024 38.460 0.050 0.000 1.175 73 Y HN 0.008 nan 8.280 nan 0.000 0.518 74 c N 0.637 119.407 118.600 0.282 0.000 2.440 74 c HA 0.029 4.599 4.570 0.001 0.000 0.278 74 c C 2.340 176.499 174.090 0.115 0.000 1.295 74 c CA 0.710 57.155 56.329 0.193 0.000 1.738 74 c CB -1.643 40.994 42.510 0.212 0.000 1.987 74 c HN 0.678 nan 8.230 nan 0.000 0.492 75 G N 0.352 109.209 108.800 0.096 0.000 2.199 75 G HA2 0.325 4.285 3.960 0.001 0.000 0.364 75 G HA3 0.325 4.285 3.960 0.001 0.000 0.364 75 G C 0.432 175.346 174.900 0.022 0.000 1.465 75 G CA 0.332 45.464 45.100 0.052 0.000 1.049 75 G HN 0.756 nan 8.290 nan 0.000 0.522 76 A N -2.022 120.799 122.820 0.003 0.000 2.555 76 A HA 0.479 4.800 4.320 0.001 0.000 0.233 76 A C 1.780 179.333 177.584 -0.052 0.000 1.060 76 A CA 1.434 53.460 52.037 -0.018 0.000 0.759 76 A CB -0.564 18.423 19.000 -0.021 0.000 0.995 76 A HN 2.548 nan 8.150 nan 0.000 0.506 77 G N -0.023 108.740 108.800 -0.062 0.000 2.417 77 G HA2 -0.317 3.644 3.960 0.001 0.000 0.233 77 G HA3 -0.317 3.644 3.960 0.001 0.000 0.233 77 G C 1.110 175.968 174.900 -0.070 0.000 1.103 77 G CA 0.615 45.653 45.100 -0.104 0.000 0.647 77 G HN 2.107 nan 8.290 nan 0.000 0.512 78 c N 2.664 121.245 118.600 -0.032 0.000 1.279 78 c HA 0.142 4.713 4.570 0.001 0.000 0.485 78 c C 2.142 176.236 174.090 0.007 0.000 1.403 78 c CA 1.620 57.955 56.329 0.009 0.000 1.738 78 c CB -1.011 41.526 42.510 0.044 0.000 3.179 78 c HN 0.666 nan 8.230 nan 0.000 0.591 79 Q N 3.281 123.082 119.800 0.003 0.000 2.331 79 Q HA 0.240 4.581 4.340 0.001 0.000 0.203 79 Q C 0.968 176.976 176.000 0.013 0.000 0.944 79 Q CA 0.826 56.629 55.803 0.000 0.000 0.892 79 Q CB 0.289 29.021 28.738 -0.011 0.000 0.983 79 Q HN 0.957 nan 8.270 nan 0.000 0.482 80 G N -1.224 107.593 108.800 0.027 0.000 2.579 80 G HA2 0.503 4.464 3.960 0.001 0.000 0.292 80 G HA3 0.503 4.464 3.960 0.001 0.000 0.292 80 G C -0.826 174.102 174.900 0.046 0.000 1.484 80 G CA -0.172 44.946 45.100 0.029 0.000 0.813 80 G HN 0.276 nan 8.290 nan 0.000 0.515 81 G N 0.010 108.840 108.800 0.049 0.000 2.483 81 G HA2 0.260 4.221 3.960 0.001 0.000 0.521 81 G HA3 0.260 4.221 3.960 0.001 0.000 0.521 81 G C -2.778 172.178 174.900 0.094 0.000 1.278 81 G CA -0.093 45.051 45.100 0.074 0.000 0.965 81 G HN 1.048 nan 8.290 nan 0.000 0.504 82 P HA 0.338 nan 4.420 nan 0.000 0.241 82 P C 0.534 177.903 177.300 0.115 0.000 1.760 82 P CA -0.116 63.053 63.100 0.114 0.000 1.081 82 P CB -0.687 31.096 31.700 0.139 0.000 1.975 83 c N 2.486 121.140 118.600 0.091 0.000 2.689 83 c HA 0.130 4.701 4.570 0.001 0.000 0.409 83 c C 2.327 176.459 174.090 0.069 0.000 1.293 83 c CA -0.358 56.022 56.329 0.085 0.000 2.136 83 c CB -0.309 42.243 42.510 0.070 0.000 2.719 83 c HN 0.496 nan 8.230 nan 0.000 0.644 84 R N 1.075 121.614 120.500 0.064 0.000 2.339 84 R HA 0.100 4.441 4.340 0.001 0.000 0.199 84 R C 0.601 176.923 176.300 0.037 0.000 1.018 84 R CA 0.484 56.612 56.100 0.046 0.000 1.036 84 R CB -0.112 30.214 30.300 0.044 0.000 0.899 84 R HN 0.777 nan 8.270 nan 0.000 0.473 85 A N 1.097 123.945 122.820 0.046 0.000 2.337 85 A HA 0.285 4.605 4.320 0.001 0.000 0.331 85 A C -0.892 176.736 177.584 0.074 0.000 1.137 85 A CA -0.911 51.155 52.037 0.049 0.000 0.807 85 A CB 0.883 19.916 19.000 0.055 0.000 1.250 85 A HN 0.013 nan 8.150 nan 0.000 0.468 86 D N 1.303 121.752 120.400 0.081 0.000 2.348 86 D HA 0.305 4.946 4.640 0.001 0.000 0.253 86 D C -0.607 175.908 176.300 0.358 0.000 1.161 86 D CA 0.528 54.627 54.000 0.165 0.000 0.876 86 D CB 0.983 41.695 40.800 -0.147 0.000 1.160 86 D HN 0.258 nan 8.370 nan 0.000 0.459 87 I N 2.930 123.689 120.570 0.316 0.000 2.291 87 I HA 0.048 4.219 4.170 0.001 0.000 0.292 87 I C 0.729 176.942 176.117 0.160 0.000 1.064 87 I CA -0.477 60.943 61.300 0.199 0.000 1.269 87 I CB 0.430 38.492 38.000 0.104 0.000 1.418 87 I HN -0.033 nan 8.210 nan 0.000 0.485 88 K N 5.187 125.554 120.400 -0.055 0.000 2.234 88 K HA 0.514 4.835 4.320 0.001 0.000 0.251 88 K C 0.334 176.808 176.600 -0.209 0.000 1.011 88 K CA -0.176 55.834 56.287 -0.462 0.000 0.889 88 K CB 0.413 32.678 32.500 -0.391 0.000 1.011 88 K HN 0.881 nan 8.250 nan 0.000 0.505 89 c N -3.431 115.040 118.600 -0.215 0.000 3.102 89 c HA 0.771 5.341 4.570 0.001 0.000 0.360 89 c C 1.142 175.180 174.090 -0.087 0.000 3.304 89 c CA -0.494 55.773 56.329 -0.103 0.000 1.195 89 c CB -0.378 42.101 42.510 -0.052 0.000 3.682 89 c HN 1.010 nan 8.230 nan 0.000 0.409 90 G N 1.397 110.162 108.800 -0.057 0.000 2.530 90 G HA2 -0.175 3.786 3.960 0.001 0.000 0.405 90 G HA3 -0.175 3.786 3.960 0.001 0.000 0.405 90 G C 1.195 176.068 174.900 -0.045 0.000 1.363 90 G CA 2.277 47.347 45.100 -0.049 0.000 0.927 90 G HN 2.530 nan 8.290 nan 0.000 0.525 91 S N -1.175 114.503 115.700 -0.037 0.000 2.407 91 S HA -0.241 4.230 4.470 0.001 0.000 0.235 91 S C 2.086 176.672 174.600 -0.024 0.000 1.036 91 S CA 2.453 60.636 58.200 -0.027 0.000 1.013 91 S CB -0.337 62.851 63.200 -0.020 0.000 0.820 91 S HN 0.748 nan 8.310 nan 0.000 0.476 92 Q N 2.313 122.095 119.800 -0.029 0.000 1.941 92 Q HA 0.314 4.654 4.340 0.001 0.000 0.201 92 Q C 2.025 178.001 176.000 -0.041 0.000 0.982 92 Q CA 1.470 57.255 55.803 -0.029 0.000 0.839 92 Q CB -0.836 27.878 28.738 -0.040 0.000 0.904 92 Q HN 0.698 nan 8.270 nan 0.000 0.427 93 A N 0.243 123.025 122.820 -0.064 0.000 2.358 93 A HA 0.383 4.704 4.320 0.001 0.000 0.232 93 A C 1.077 178.636 177.584 -0.043 0.000 1.498 93 A CA 0.706 52.706 52.037 -0.061 0.000 1.400 93 A CB -1.623 17.325 19.000 -0.086 0.000 0.852 93 A HN 0.542 nan 8.150 nan 0.000 0.605 94 G N -1.959 106.822 108.800 -0.033 0.000 2.155 94 G HA2 0.067 4.027 3.960 0.001 0.000 0.257 94 G HA3 0.067 4.027 3.960 0.001 0.000 0.257 94 G C 1.510 176.392 174.900 -0.030 0.000 0.983 94 G CA 0.852 45.936 45.100 -0.027 0.000 0.676 94 G HN 2.270 nan 8.290 nan 0.000 0.528 95 G N -1.373 107.406 108.800 -0.035 0.000 2.194 95 G HA2 -0.194 3.766 3.960 0.001 0.000 0.236 95 G HA3 -0.194 3.766 3.960 0.001 0.000 0.236 95 G C 0.559 175.434 174.900 -0.042 0.000 0.987 95 G CA 0.728 45.805 45.100 -0.037 0.000 0.635 95 G HN 1.132 nan 8.290 nan 0.000 0.520 96 K N 0.415 120.789 120.400 -0.043 0.000 2.591 96 K HA 0.204 4.524 4.320 0.001 0.000 0.280 96 K C 0.940 177.512 176.600 -0.047 0.000 0.964 96 K CA 0.408 56.669 56.287 -0.044 0.000 1.014 96 K CB 0.195 32.670 32.500 -0.042 0.000 0.877 96 K HN 0.471 nan 8.250 nan 0.000 0.502 97 L N 1.626 122.820 121.223 -0.048 0.000 2.331 97 L HA 0.283 4.624 4.340 0.001 0.000 0.275 97 L C 0.324 177.171 176.870 -0.038 0.000 1.022 97 L CA -1.070 53.738 54.840 -0.053 0.000 0.812 97 L CB 1.683 43.696 42.059 -0.077 0.000 1.257 97 L HN 0.581 nan 8.230 nan 0.000 0.435 98 c N 2.234 120.818 118.600 -0.027 0.000 2.705 98 c HA 0.244 4.815 4.570 0.001 0.000 0.382 98 c C -1.603 172.478 174.090 -0.016 0.000 1.322 98 c CA -0.548 55.774 56.329 -0.012 0.000 2.290 98 c CB -0.197 42.314 42.510 0.002 0.000 2.650 98 c HN 0.534 nan 8.230 nan 0.000 0.695 99 P HA 0.217 nan 4.420 nan 0.000 0.284 99 P C -0.811 176.487 177.300 -0.004 0.000 1.258 99 P CA -0.117 62.979 63.100 -0.008 0.000 0.824 99 P CB 0.291 31.990 31.700 -0.002 0.000 1.038 100 N N 1.711 120.408 118.700 -0.004 0.000 2.686 100 N HA -0.203 4.537 4.740 0.001 0.000 0.261 100 N C -0.292 175.226 175.510 0.014 0.000 1.001 100 N CA 0.682 53.733 53.050 0.002 0.000 0.764 100 N CB -1.721 36.764 38.487 -0.003 0.000 0.898 100 N HN 0.428 nan 8.380 nan 0.000 0.544 101 N N -1.635 117.084 118.700 0.031 0.000 2.701 101 N HA -0.232 4.508 4.740 0.001 0.000 0.250 101 N C -0.519 175.019 175.510 0.048 0.000 1.046 101 N CA 0.912 54.005 53.050 0.071 0.000 0.733 101 N CB -0.733 37.815 38.487 0.102 0.000 0.973 101 N HN 0.575 nan 8.380 nan 0.000 0.541 102 L N -0.045 121.189 121.223 0.019 0.000 2.395 102 L HA 0.215 4.555 4.340 0.001 0.000 0.269 102 L C 0.851 177.734 176.870 0.023 0.000 1.133 102 L CA -0.465 54.375 54.840 -0.001 0.000 0.812 102 L CB 1.080 43.123 42.059 -0.026 0.000 1.125 102 L HN 0.144 nan 8.230 nan 0.000 0.452 103 c N 1.829 120.447 118.600 0.030 0.000 2.527 103 c HA 0.165 4.735 4.570 0.001 0.000 0.396 103 c C 0.546 174.700 174.090 0.107 0.000 1.289 103 c CA -0.857 55.521 56.329 0.081 0.000 2.047 103 c CB 0.297 42.888 42.510 0.135 0.000 2.568 103 c HN 0.807 nan 8.230 nan 0.000 0.573 104 c N 5.758 124.411 118.600 0.090 0.000 2.225 104 c HA 0.543 5.114 4.570 0.001 0.000 0.323 104 c C 1.007 175.141 174.090 0.074 0.000 1.164 104 c CA -0.424 55.958 56.329 0.088 0.000 1.565 104 c CB -1.480 41.045 42.510 0.026 0.000 2.124 104 c HN 1.095 nan 8.230 nan 0.000 0.461 105 S N 4.674 120.452 115.700 0.131 0.000 2.641 105 S HA 0.031 4.502 4.470 0.001 0.000 0.251 105 S C 1.165 175.656 174.600 -0.181 0.000 1.332 105 S CA 0.272 58.455 58.200 -0.027 0.000 0.968 105 S CB 0.374 63.553 63.200 -0.035 0.000 0.987 105 S HN 0.879 nan 8.310 nan 0.000 0.587 106 Q N -0.721 118.785 119.800 -0.489 0.000 2.297 106 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 106 Q C 1.237 176.934 176.000 -0.504 0.000 0.962 106 Q CA 1.009 56.432 55.803 -0.633 0.000 0.879 106 Q CB -0.499 27.659 28.738 -0.966 0.000 0.947 106 Q HN 0.901 nan 8.270 nan 0.000 0.462 107 W N 0.994 122.327 121.300 0.056 0.000 3.256 107 W HA 0.336 4.997 4.660 0.001 0.000 0.269 107 W C 0.702 177.278 176.519 0.094 0.000 1.310 107 W CA -0.083 57.316 57.345 0.090 0.000 1.673 107 W CB 0.488 30.024 29.460 0.127 0.000 1.115 107 W HN 0.289 nan 8.180 nan 0.000 0.686 108 G N 0.407 109.297 108.800 0.151 0.000 2.248 108 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 108 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 108 G C -0.983 173.782 174.900 -0.225 0.000 1.085 108 G CA -0.545 44.532 45.100 -0.039 0.000 0.845 108 G HN 0.260 nan 8.290 nan 0.000 0.494 109 Y N -1.235 119.163 120.300 0.163 0.000 2.470 109 Y HA 0.537 5.088 4.550 0.001 0.000 0.341 109 Y C 0.858 176.885 175.900 0.211 0.000 1.021 109 Y CA -1.056 57.154 58.100 0.183 0.000 1.025 109 Y CB 1.443 40.038 38.460 0.226 0.000 1.266 109 Y HN 0.343 nan 8.280 nan 0.000 0.448 110 c N 2.373 121.145 118.600 0.287 0.000 2.601 110 c HA 0.823 5.394 4.570 0.001 0.000 0.409 110 c C 0.971 175.050 174.090 -0.018 0.000 1.293 110 c CA 0.504 56.913 56.329 0.133 0.000 2.101 110 c CB -0.438 42.110 42.510 0.064 0.000 2.639 110 c HN 1.033 nan 8.230 nan 0.000 0.592 111 G N 1.540 110.167 108.800 -0.288 0.000 2.348 111 G HA2 0.552 4.512 3.960 0.001 0.000 0.296 111 G HA3 0.552 4.512 3.960 0.001 0.000 0.296 111 G C -2.197 172.250 174.900 -0.755 0.000 1.258 111 G CA -0.369 44.132 45.100 -0.998 0.000 0.868 111 G HN 0.633 nan 8.290 nan 0.000 0.488 112 L N -0.083 120.594 121.223 -0.910 0.000 2.641 112 L HA 0.759 5.099 4.340 0.001 0.000 0.261 112 L C 0.114 177.028 176.870 0.074 0.000 0.926 112 L CA 1.297 56.018 54.840 -0.198 0.000 0.917 112 L CB 1.613 43.590 42.059 -0.138 0.000 1.361 112 L HN 2.340 nan 8.230 nan 0.000 0.417 113 G N 1.774 110.742 108.800 0.279 0.000 2.369 113 G HA2 0.157 4.118 3.960 0.001 0.000 0.307 113 G HA3 0.157 4.118 3.960 0.001 0.000 0.307 113 G C 0.133 175.184 174.900 0.252 0.000 1.327 113 G CA -0.150 45.115 45.100 0.276 0.000 0.963 113 G HN 0.573 nan 8.290 nan 0.000 0.590 114 S N -0.153 115.630 115.700 0.138 0.000 2.377 114 S HA -0.182 4.288 4.470 0.001 0.000 0.224 114 S C 2.086 176.691 174.600 0.008 0.000 1.042 114 S CA 2.575 60.812 58.200 0.062 0.000 1.086 114 S CB -0.460 62.761 63.200 0.034 0.000 0.995 114 S HN 0.725 nan 8.310 nan 0.000 0.428 115 E N 0.298 120.454 120.200 -0.072 0.000 2.208 115 E HA -0.181 4.170 4.350 0.001 0.000 0.202 115 E C 1.486 177.768 176.600 -0.531 0.000 1.014 115 E CA 1.731 57.922 56.400 -0.347 0.000 0.819 115 E CB -0.281 29.059 29.700 -0.601 0.000 0.735 115 E HN 0.717 nan 8.360 nan 0.000 0.469 116 F N -2.615 117.351 119.950 0.027 0.000 2.557 116 F HA 0.162 4.689 4.527 0.001 0.000 0.278 116 F C 1.818 177.614 175.800 -0.006 0.000 1.051 116 F CA -0.143 57.865 58.000 0.014 0.000 1.357 116 F CB -0.014 39.009 39.000 0.038 0.000 1.104 116 F HN -0.030 nan 8.300 nan 0.000 0.654 117 c N 0.641 119.367 118.600 0.209 0.000 2.696 117 c HA 0.388 4.958 4.570 0.001 0.000 0.264 117 c C 2.218 176.340 174.090 0.053 0.000 1.288 117 c CA -0.073 56.323 56.329 0.112 0.000 1.717 117 c CB -1.606 40.969 42.510 0.108 0.000 1.893 117 c HN 0.517 nan 8.230 nan 0.000 0.577 118 G N 0.520 109.339 108.800 0.031 0.000 2.820 118 G HA2 0.213 4.174 3.960 0.001 0.000 0.158 118 G HA3 0.213 4.174 3.960 0.001 0.000 0.158 118 G C -0.317 174.568 174.900 -0.025 0.000 1.715 118 G CA 0.190 45.291 45.100 0.001 0.000 1.057 118 G HN 0.374 nan 8.290 nan 0.000 0.525 119 E N -0.836 119.335 120.200 -0.049 0.000 2.249 119 E HA 0.483 4.834 4.350 0.001 0.000 0.280 119 E C 0.693 177.213 176.600 -0.134 0.000 1.016 119 E CA 0.586 56.945 56.400 -0.068 0.000 0.830 119 E CB 0.864 30.534 29.700 -0.050 0.000 1.081 119 E HN 1.101 nan 8.360 nan 0.000 0.395 120 G N 2.953 111.671 108.800 -0.136 0.000 2.231 120 G HA2 -0.257 3.703 3.960 0.001 0.000 0.206 120 G HA3 -0.257 3.703 3.960 0.001 0.000 0.206 120 G C 0.346 175.145 174.900 -0.169 0.000 0.996 120 G CA -0.261 44.713 45.100 -0.209 0.000 0.645 120 G HN 0.751 nan 8.290 nan 0.000 0.498 121 c N 1.930 120.469 118.600 -0.102 0.000 2.517 121 c HA 0.382 4.952 4.570 0.001 0.000 0.403 121 c C 2.062 176.129 174.090 -0.038 0.000 1.467 121 c CA 1.228 57.528 56.329 -0.048 0.000 1.542 121 c CB -0.215 42.294 42.510 -0.002 0.000 2.482 121 c HN 0.638 nan 8.230 nan 0.000 0.610 122 Q N 2.592 122.370 119.800 -0.036 0.000 2.354 122 Q HA 0.110 4.451 4.340 0.001 0.000 0.203 122 Q C 0.171 176.158 176.000 -0.021 0.000 0.933 122 Q CA 0.816 56.599 55.803 -0.033 0.000 0.901 122 Q CB 0.165 28.878 28.738 -0.042 0.000 1.007 122 Q HN 0.973 nan 8.270 nan 0.000 0.495 123 N N -2.187 116.510 118.700 -0.005 0.000 3.322 123 N HA 0.470 5.210 4.740 0.001 0.000 0.233 123 N C -0.258 175.269 175.510 0.029 0.000 1.399 123 N CA -0.012 53.032 53.050 -0.011 0.000 0.894 123 N CB 0.593 39.048 38.487 -0.053 0.000 1.440 123 N HN 0.083 nan 8.380 nan 0.000 0.503 124 G N -0.247 108.582 108.800 0.049 0.000 2.482 124 G HA2 0.332 4.293 3.960 0.001 0.000 0.214 124 G HA3 0.332 4.293 3.960 0.001 0.000 0.214 124 G C -0.219 174.840 174.900 0.265 0.000 1.271 124 G CA 0.302 45.488 45.100 0.144 0.000 0.944 124 G HN 1.695 nan 8.290 nan 0.000 0.568 125 A N -0.423 122.491 122.820 0.156 0.000 2.958 125 A HA 0.474 4.794 4.320 0.001 0.000 0.247 125 A C 0.965 178.579 177.584 0.049 0.000 1.679 125 A CA 0.873 52.949 52.037 0.064 0.000 1.345 125 A CB -1.330 17.681 19.000 0.018 0.000 1.013 125 A HN 1.522 nan 8.150 nan 0.000 0.641 126 c N 0.649 119.292 118.600 0.072 0.000 2.629 126 c HA 0.171 4.741 4.570 0.001 0.000 0.410 126 c C 1.846 175.953 174.090 0.028 0.000 1.339 126 c CA 0.007 56.367 56.329 0.052 0.000 1.810 126 c CB -0.198 42.344 42.510 0.052 0.000 2.549 126 c HN 0.737 nan 8.230 nan 0.000 0.589 127 S N 1.271 116.988 115.700 0.028 0.000 2.562 127 S HA -0.107 4.364 4.470 0.001 0.000 0.221 127 S C 1.986 176.601 174.600 0.024 0.000 0.975 127 S CA 0.991 59.205 58.200 0.022 0.000 0.918 127 S CB -0.316 62.900 63.200 0.027 0.000 0.772 127 S HN 1.010 nan 8.310 nan 0.000 0.531 128 T N 0.294 114.861 114.554 0.022 0.000 2.802 128 T HA -0.230 4.121 4.350 0.001 0.000 0.269 128 T C 0.862 175.580 174.700 0.030 0.000 1.062 128 T CA 1.388 63.499 62.100 0.019 0.000 1.133 128 T CB -0.712 68.163 68.868 0.011 0.000 0.852 128 T HN 0.318 nan 8.240 nan 0.000 0.485 129 D N 0.277 120.698 120.400 0.035 0.000 2.811 129 D HA -0.128 4.512 4.640 0.001 0.000 0.231 129 D C -0.556 175.780 176.300 0.060 0.000 1.157 129 D CA 0.510 54.541 54.000 0.051 0.000 0.716 129 D CB -1.014 39.826 40.800 0.067 0.000 1.077 129 D HN 0.424 nan 8.370 nan 0.000 0.428 130 K N 0.757 121.185 120.400 0.046 0.000 2.380 130 K HA 0.256 4.576 4.320 0.001 0.000 0.267 130 K C -1.366 175.267 176.600 0.055 0.000 0.990 130 K CA -0.937 55.377 56.287 0.045 0.000 0.946 130 K CB -0.304 32.215 32.500 0.030 0.000 0.937 130 K HN 0.247 nan 8.250 nan 0.000 0.491 131 P HA 0.196 nan 4.420 nan 0.000 0.323 131 P C -0.022 177.304 177.300 0.044 0.000 1.319 131 P CA -0.282 62.857 63.100 0.065 0.000 0.741 131 P CB 0.473 32.215 31.700 0.069 0.000 1.545 132 c N -6.338 112.285 118.600 0.039 0.000 3.263 132 c HA 0.745 5.316 4.570 0.001 0.000 0.369 132 c C 1.015 175.118 174.090 0.023 0.000 1.634 132 c CA -0.070 56.274 56.329 0.026 0.000 1.143 132 c CB 0.371 42.894 42.510 0.022 0.000 1.910 132 c HN 0.967 nan 8.230 nan 0.000 0.425 133 G N 1.546 110.355 108.800 0.015 0.000 2.546 133 G HA2 -0.306 3.655 3.960 0.001 0.000 0.346 133 G HA3 -0.306 3.655 3.960 0.001 0.000 0.346 133 G C 0.802 175.713 174.900 0.017 0.000 1.334 133 G CA 1.895 47.002 45.100 0.013 0.000 0.925 133 G HN 1.839 nan 8.290 nan 0.000 0.537 134 K N -0.058 120.352 120.400 0.016 0.000 2.107 134 K HA -0.252 4.069 4.320 0.001 0.000 0.211 134 K C 1.891 178.506 176.600 0.024 0.000 1.049 134 K CA 2.706 59.004 56.287 0.018 0.000 0.927 134 K CB -0.619 31.891 32.500 0.018 0.000 0.714 134 K HN 0.668 nan 8.250 nan 0.000 0.452 135 D N 1.028 121.447 120.400 0.032 0.000 2.271 135 D HA -0.136 4.504 4.640 0.001 0.000 0.207 135 D C 0.396 176.718 176.300 0.036 0.000 0.983 135 D CA 1.311 55.335 54.000 0.041 0.000 0.878 135 D CB 0.002 40.839 40.800 0.061 0.000 0.920 135 D HN 0.436 nan 8.370 nan 0.000 0.479 136 A N -0.886 121.952 122.820 0.030 0.000 2.538 136 A HA 0.527 4.848 4.320 0.001 0.000 0.293 136 A C 0.829 178.425 177.584 0.019 0.000 1.065 136 A CA 0.012 52.064 52.037 0.025 0.000 0.936 136 A CB 0.828 19.846 19.000 0.030 0.000 1.481 136 A HN 0.350 nan 8.150 nan 0.000 0.394 137 G N 1.060 109.869 108.800 0.015 0.000 2.302 137 G HA2 0.083 4.044 3.960 0.001 0.000 0.263 137 G HA3 0.083 4.044 3.960 0.001 0.000 0.263 137 G C 1.892 176.798 174.900 0.009 0.000 0.995 137 G CA 1.565 46.671 45.100 0.011 0.000 0.622 137 G HN 2.861 nan 8.290 nan 0.000 0.538 138 G N -0.401 108.406 108.800 0.011 0.000 2.143 138 G HA2 -0.119 3.842 3.960 0.001 0.000 0.248 138 G HA3 -0.119 3.842 3.960 0.001 0.000 0.248 138 G C 0.436 175.340 174.900 0.006 0.000 0.991 138 G CA 1.381 46.486 45.100 0.009 0.000 0.689 138 G HN 1.975 nan 8.290 nan 0.000 0.522 139 R N -0.606 119.899 120.500 0.008 0.000 2.784 139 R HA 0.568 4.909 4.340 0.001 0.000 0.266 139 R C 0.579 176.882 176.300 0.005 0.000 1.044 139 R CA 0.096 56.199 56.100 0.005 0.000 1.151 139 R CB 0.853 31.156 30.300 0.006 0.000 1.037 139 R HN 0.959 nan 8.270 nan 0.000 0.478 140 V N -0.730 119.184 119.914 -0.001 0.000 3.046 140 V HA 0.517 4.637 4.120 0.001 0.000 0.316 140 V C 0.138 176.230 176.094 -0.003 0.000 1.104 140 V CA -1.287 61.012 62.300 -0.002 0.000 1.006 140 V CB 1.261 33.078 31.823 -0.009 0.000 1.058 140 V HN 1.001 nan 8.190 nan 0.000 0.440 141 c N 2.104 120.705 118.600 0.002 0.000 2.705 141 c HA 0.556 5.127 4.570 0.001 0.000 0.365 141 c C 1.430 175.489 174.090 -0.051 0.000 1.353 141 c CA 0.428 56.761 56.329 0.007 0.000 2.339 141 c CB 0.047 42.590 42.510 0.055 0.000 2.576 141 c HN 1.185 nan 8.230 nan 0.000 0.716 142 T N -1.282 113.225 114.554 -0.078 0.000 2.862 142 T HA 0.319 4.670 4.350 0.001 0.000 0.276 142 T C 0.265 174.716 174.700 -0.415 0.000 0.974 142 T CA -0.416 61.580 62.100 -0.174 0.000 0.966 142 T CB 0.048 68.837 68.868 -0.132 0.000 1.072 142 T HN 0.735 nan 8.240 nan 0.000 0.538 143 N N 0.270 118.704 118.700 -0.444 0.000 2.661 143 N HA -0.281 4.460 4.740 0.001 0.000 0.249 143 N C 0.396 175.585 175.510 -0.535 0.000 1.142 143 N CA 0.927 53.608 53.050 -0.614 0.000 0.727 143 N CB -1.793 36.022 38.487 -1.121 0.000 1.099 143 N HN 0.938 nan 8.380 nan 0.000 0.558 144 N N -2.800 115.719 118.700 -0.302 0.000 2.713 144 N HA -0.260 4.481 4.740 0.001 0.000 0.251 144 N C -0.732 174.734 175.510 -0.075 0.000 1.117 144 N CA 0.929 53.889 53.050 -0.151 0.000 0.770 144 N CB -0.701 37.720 38.487 -0.109 0.000 1.137 144 N HN 0.449 nan 8.380 nan 0.000 0.566 145 Y N 0.002 120.264 120.300 -0.064 0.000 2.546 145 Y HA 0.041 4.592 4.550 0.001 0.000 0.351 145 Y C 1.455 177.308 175.900 -0.079 0.000 1.266 145 Y CA -0.731 57.313 58.100 -0.093 0.000 1.487 145 Y CB 0.185 38.571 38.460 -0.124 0.000 1.365 145 Y HN 0.093 nan 8.280 nan 0.000 0.642 146 c N 1.301 119.960 118.600 0.099 0.000 2.466 146 c HA 0.385 4.955 4.570 0.001 0.000 0.379 146 c C 0.403 174.524 174.090 0.053 0.000 1.251 146 c CA -1.271 55.092 56.329 0.057 0.000 2.263 146 c CB 0.263 42.814 42.510 0.068 0.000 2.511 146 c HN 0.871 nan 8.230 nan 0.000 0.573 147 c N 4.666 123.292 118.600 0.044 0.000 2.264 147 c HA 0.597 5.167 4.570 0.001 0.000 0.322 147 c C 0.890 174.969 174.090 -0.018 0.000 1.210 147 c CA -0.377 55.967 56.329 0.025 0.000 1.539 147 c CB -1.229 41.288 42.510 0.011 0.000 2.167 147 c HN 1.094 nan 8.230 nan 0.000 0.463 148 S N 5.763 121.420 115.700 -0.071 0.000 2.612 148 S HA 0.174 4.645 4.470 0.001 0.000 0.253 148 S C 1.230 175.666 174.600 -0.274 0.000 1.346 148 S CA -0.168 57.858 58.200 -0.290 0.000 0.976 148 S CB 0.562 63.311 63.200 -0.751 0.000 0.949 148 S HN 0.845 nan 8.310 nan 0.000 0.584 149 K N 0.444 120.662 120.400 -0.303 0.000 2.032 149 K HA -0.084 4.236 4.320 0.001 0.000 0.209 149 K C 1.112 177.711 176.600 -0.002 0.000 1.048 149 K CA 1.595 57.817 56.287 -0.108 0.000 0.927 149 K CB -0.294 32.197 32.500 -0.014 0.000 0.712 149 K HN 0.907 nan 8.250 nan 0.000 0.441 150 W N 1.619 122.907 121.300 -0.019 0.000 2.269 150 W HA 0.435 5.095 4.660 0.001 0.000 0.402 150 W C -0.140 176.388 176.519 0.015 0.000 0.654 150 W CA -0.864 56.477 57.345 -0.007 0.000 2.299 150 W CB -1.320 28.129 29.460 -0.018 0.000 1.621 150 W HN 0.123 nan 8.180 nan 0.000 0.677 151 G N 2.369 111.178 108.800 0.015 0.000 2.101 151 G HA2 -0.186 3.775 3.960 0.001 0.000 0.247 151 G HA3 -0.186 3.775 3.960 0.001 0.000 0.247 151 G C -0.255 174.652 174.900 0.011 0.000 0.740 151 G CA 0.919 46.022 45.100 0.004 0.000 1.130 151 G HN 0.427 nan 8.290 nan 0.000 0.342 152 S N 0.495 116.127 115.700 -0.113 0.000 2.594 152 S HA 0.502 4.973 4.470 0.001 0.000 0.296 152 S C 0.380 175.006 174.600 0.042 0.000 1.124 152 S CA -0.639 57.540 58.200 -0.036 0.000 1.011 152 S CB 0.851 63.885 63.200 -0.277 0.000 1.016 152 S HN 0.702 nan 8.310 nan 0.000 0.485 153 c N 4.110 122.714 118.600 0.007 0.000 2.585 153 c HA 0.845 5.415 4.570 0.001 0.000 0.406 153 c C 1.192 175.050 174.090 -0.386 0.000 1.312 153 c CA 0.083 56.375 56.329 -0.061 0.000 1.924 153 c CB -0.483 42.041 42.510 0.023 0.000 2.578 153 c HN 1.021 nan 8.230 nan 0.000 0.580 154 G N 2.449 110.870 108.800 -0.632 0.000 2.430 154 G HA2 0.617 4.578 3.960 0.001 0.000 0.300 154 G HA3 0.617 4.578 3.960 0.001 0.000 0.300 154 G C -1.816 172.607 174.900 -0.795 0.000 1.330 154 G CA -0.518 43.805 45.100 -1.296 0.000 0.813 154 G HN 0.596 nan 8.290 nan 0.000 0.487 155 I N 0.058 120.226 120.570 -0.670 0.000 2.647 155 I HA 0.790 4.961 4.170 0.001 0.000 0.295 155 I C 0.524 176.599 176.117 -0.071 0.000 1.078 155 I CA 0.031 61.198 61.300 -0.221 0.000 1.048 155 I CB 2.292 40.196 38.000 -0.160 0.000 1.239 155 I HN 1.437 nan 8.210 nan 0.000 0.421 156 G N 5.101 113.932 108.800 0.051 0.000 2.346 156 G HA2 0.023 3.983 3.960 0.001 0.000 0.294 156 G HA3 0.023 3.983 3.960 0.001 0.000 0.294 156 G C -2.957 172.005 174.900 0.104 0.000 1.294 156 G CA -0.694 44.464 45.100 0.096 0.000 0.962 156 G HN 0.350 nan 8.290 nan 0.000 0.508 157 P HA 0.123 nan 4.420 nan 0.000 0.218 157 P C 1.866 179.169 177.300 0.005 0.000 1.152 157 P CA 1.727 64.847 63.100 0.033 0.000 0.826 157 P CB 0.071 31.781 31.700 0.017 0.000 0.790 158 G N -2.484 106.297 108.800 -0.031 0.000 2.776 158 G HA2 -0.156 3.804 3.960 0.001 0.000 0.209 158 G HA3 -0.156 3.804 3.960 0.001 0.000 0.209 158 G C 0.582 175.254 174.900 -0.380 0.000 1.145 158 G CA 0.401 45.383 45.100 -0.197 0.000 0.791 158 G HN 0.266 nan 8.290 nan 0.000 0.530 159 Y N -1.823 118.405 120.300 -0.121 0.000 2.526 159 Y HA 0.171 4.722 4.550 0.001 0.000 0.265 159 Y C 2.296 178.134 175.900 -0.103 0.000 1.092 159 Y CA -0.163 57.843 58.100 -0.157 0.000 1.277 159 Y CB 0.418 38.787 38.460 -0.153 0.000 1.228 159 Y HN 0.195 nan 8.280 nan 0.000 0.507 160 c N -0.440 118.217 118.600 0.094 0.000 2.865 160 c HA 0.407 4.977 4.570 0.001 0.000 0.280 160 c C 2.198 176.297 174.090 0.014 0.000 1.255 160 c CA 0.190 56.546 56.329 0.046 0.000 1.705 160 c CB -1.005 41.534 42.510 0.047 0.000 2.080 160 c HN 0.594 nan 8.230 nan 0.000 0.591 161 G N 1.044 109.844 108.800 0.000 0.000 2.751 161 G HA2 0.412 4.373 3.960 0.001 0.000 0.142 161 G HA3 0.412 4.373 3.960 0.001 0.000 0.142 161 G C 0.346 175.237 174.900 -0.015 0.000 1.783 161 G CA 0.596 45.691 45.100 -0.009 0.000 1.018 161 G HN 0.612 nan 8.290 nan 0.000 0.474 162 A N -1.982 120.827 122.820 -0.019 0.000 2.340 162 A HA 0.553 4.874 4.320 0.001 0.000 0.268 162 A C 1.304 178.871 177.584 -0.028 0.000 1.100 162 A CA 0.883 52.910 52.037 -0.017 0.000 0.803 162 A CB 0.032 19.026 19.000 -0.010 0.000 1.043 162 A HN 2.410 nan 8.150 nan 0.000 0.488 163 G N -0.411 108.376 108.800 -0.022 0.000 2.147 163 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 163 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 163 G C 0.371 175.244 174.900 -0.046 0.000 1.005 163 G CA 0.348 45.432 45.100 -0.028 0.000 0.713 163 G HN 1.743 nan 8.290 nan 0.000 0.515 164 c N 0.360 118.940 118.600 -0.033 0.000 2.325 164 c HA 0.693 5.263 4.570 0.001 0.000 0.347 164 c C 1.726 175.806 174.090 -0.015 0.000 1.263 164 c CA 0.076 56.389 56.329 -0.027 0.000 1.806 164 c CB 0.634 43.139 42.510 -0.009 0.000 2.405 164 c HN 0.610 nan 8.230 nan 0.000 0.537 165 Q N 2.719 122.511 119.800 -0.014 0.000 2.226 165 Q HA 0.162 4.502 4.340 0.001 0.000 0.199 165 Q C 0.609 176.607 176.000 -0.002 0.000 0.945 165 Q CA 0.776 56.575 55.803 -0.007 0.000 0.861 165 Q CB 0.263 28.998 28.738 -0.006 0.000 0.953 165 Q HN 0.887 nan 8.270 nan 0.000 0.490 166 S N -1.628 114.072 115.700 0.000 0.000 2.570 166 S HA 0.791 5.262 4.470 0.001 0.000 0.270 166 S C -0.102 174.502 174.600 0.006 0.000 1.149 166 S CA -0.459 57.741 58.200 0.001 0.000 0.837 166 S CB 2.071 65.270 63.200 -0.001 0.000 1.124 166 S HN 0.474 nan 8.310 nan 0.000 0.465 167 G N 0.229 109.030 108.800 0.001 0.000 2.428 167 G HA2 0.301 4.262 3.960 0.001 0.000 0.202 167 G HA3 0.301 4.262 3.960 0.001 0.000 0.202 167 G C 0.257 175.161 174.900 0.007 0.000 1.247 167 G CA -0.154 44.950 45.100 0.005 0.000 1.020 167 G HN 1.881 nan 8.290 nan 0.000 0.529 168 G N -0.366 108.445 108.800 0.017 0.000 3.353 168 G HA2 0.395 4.355 3.960 0.001 0.000 0.247 168 G HA3 0.395 4.355 3.960 0.001 0.000 0.247 168 G C 0.693 175.604 174.900 0.018 0.000 1.025 168 G CA 0.708 45.817 45.100 0.015 0.000 1.863 168 G HN 1.206 nan 8.290 nan 0.000 0.635 169 c N 1.546 120.154 118.600 0.013 0.000 2.638 169 c HA 0.010 4.581 4.570 0.001 0.000 0.400 169 c C 1.204 175.300 174.090 0.009 0.000 1.421 169 c CA -0.676 55.660 56.329 0.012 0.000 1.492 169 c CB -0.351 42.162 42.510 0.005 0.000 2.372 169 c HN 0.602 nan 8.230 nan 0.000 0.618 170 D N 1.626 122.034 120.400 0.013 0.000 2.392 170 D HA 0.128 4.769 4.640 0.001 0.000 0.228 170 D C 1.101 177.404 176.300 0.005 0.000 1.003 170 D CA 0.879 54.884 54.000 0.009 0.000 0.917 170 D CB 0.175 40.983 40.800 0.013 0.000 0.890 170 D HN 0.866 nan 8.370 nan 0.000 0.532 171 G N 0.000 108.802 108.800 0.003 0.000 5.446 171 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 171 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 171 G CA 0.000 45.100 45.100 0.000 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925