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 1k7v_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 0.000 176.252 176.300 -0.080 0.000 0.893 2 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 2 R CB 0.000 30.189 30.300 -0.184 0.000 0.687 3 c N -1.894 116.647 118.600 -0.099 0.000 3.161 3 c HA 0.957 5.527 4.570 0.000 0.000 0.330 3 c C 1.167 175.218 174.090 -0.065 0.000 1.396 3 c CA 0.263 56.558 56.329 -0.057 0.000 1.536 3 c CB 0.973 43.467 42.510 -0.026 0.000 1.978 3 c HN 1.263 nan 8.230 nan 0.000 0.454 4 G N 1.162 109.932 108.800 -0.049 0.000 2.574 4 G HA2 -0.296 3.665 3.960 0.000 0.000 0.282 4 G HA3 -0.296 3.665 3.960 0.000 0.000 0.282 4 G C 0.573 175.444 174.900 -0.048 0.000 1.257 4 G CA 1.366 46.436 45.100 -0.050 0.000 0.956 4 G HN 1.556 nan 8.290 nan 0.000 0.560 5 E N -0.468 119.704 120.200 -0.048 0.000 2.153 5 E HA -0.119 4.231 4.350 0.000 0.000 0.194 5 E C 2.099 178.674 176.600 -0.043 0.000 0.988 5 E CA 1.903 58.279 56.400 -0.040 0.000 0.811 5 E CB -0.224 29.456 29.700 -0.034 0.000 0.746 5 E HN 0.564 nan 8.360 nan 0.000 0.466 6 Q N 0.272 120.035 119.800 -0.061 0.000 2.444 6 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 6 Q C 1.252 177.207 176.000 -0.076 0.000 0.948 6 Q CA 1.047 56.806 55.803 -0.074 0.000 0.946 6 Q CB 0.749 29.416 28.738 -0.118 0.000 1.027 6 Q HN 0.420 nan 8.270 nan 0.000 0.513 7 G N -1.285 107.477 108.800 -0.063 0.000 3.979 7 G HA2 0.241 4.202 3.960 0.000 0.000 0.287 7 G HA3 0.241 4.202 3.960 0.000 0.000 0.287 7 G C -0.277 174.604 174.900 -0.032 0.000 1.011 7 G CA -0.113 44.957 45.100 -0.050 0.000 0.818 7 G HN 0.046 nan 8.290 nan 0.000 0.470 8 S N -0.976 114.707 115.700 -0.028 0.000 3.672 8 S HA -0.135 4.336 4.470 0.000 0.000 0.319 8 S C 1.864 176.453 174.600 -0.019 0.000 1.151 8 S CA 1.225 59.413 58.200 -0.019 0.000 0.911 8 S CB -1.653 61.540 63.200 -0.012 0.000 0.939 8 S HN 2.213 nan 8.310 nan 0.000 0.524 9 G N -0.385 108.399 108.800 -0.026 0.000 2.199 9 G HA2 -0.339 3.622 3.960 0.000 0.000 0.254 9 G HA3 -0.339 3.622 3.960 0.000 0.000 0.254 9 G C 0.174 175.058 174.900 -0.026 0.000 0.982 9 G CA 0.274 45.358 45.100 -0.026 0.000 0.632 9 G HN 0.532 nan 8.290 nan 0.000 0.529 10 M N 1.027 120.613 119.600 -0.023 0.000 2.216 10 M HA 0.185 4.665 4.480 0.000 0.000 0.328 10 M C 0.738 177.026 176.300 -0.020 0.000 1.062 10 M CA 1.102 56.391 55.300 -0.018 0.000 1.012 10 M CB -0.338 32.253 32.600 -0.016 0.000 1.622 10 M HN 0.427 nan 8.290 nan 0.000 0.448 11 E N 0.439 120.630 120.200 -0.014 0.000 2.227 11 E HA 0.381 4.731 4.350 0.000 0.000 0.268 11 E C -1.040 175.560 176.600 -0.000 0.000 0.907 11 E CA -0.813 55.580 56.400 -0.013 0.000 0.786 11 E CB 1.692 31.383 29.700 -0.015 0.000 1.191 11 E HN 0.612 nan 8.360 nan 0.000 0.411 12 c N 3.256 121.857 118.600 0.003 0.000 2.534 12 c HA 0.368 4.939 4.570 0.000 0.000 0.385 12 c C -1.654 172.446 174.090 0.017 0.000 1.264 12 c CA -1.163 55.171 56.329 0.009 0.000 2.342 12 c CB -0.464 42.048 42.510 0.004 0.000 2.564 12 c HN 0.606 nan 8.230 nan 0.000 0.603 13 P HA 0.177 nan 4.420 nan 0.000 0.274 13 P C -0.481 176.835 177.300 0.027 0.000 1.246 13 P CA 0.096 63.209 63.100 0.022 0.000 0.795 13 P CB 0.238 31.947 31.700 0.014 0.000 1.006 14 N N 0.723 119.446 118.700 0.038 0.000 2.708 14 N HA -0.220 4.521 4.740 0.000 0.000 0.249 14 N C -0.052 175.497 175.510 0.066 0.000 1.097 14 N CA 1.004 54.081 53.050 0.044 0.000 0.710 14 N CB -1.718 36.782 38.487 0.023 0.000 1.032 14 N HN 0.492 nan 8.380 nan 0.000 0.551 15 N N -3.196 115.562 118.700 0.098 0.000 2.828 15 N HA -0.218 4.522 4.740 0.000 0.000 0.248 15 N C -0.416 175.140 175.510 0.077 0.000 1.044 15 N CA 0.760 53.890 53.050 0.134 0.000 0.851 15 N CB -0.956 37.640 38.487 0.181 0.000 1.136 15 N HN 0.376 nan 8.380 nan 0.000 0.572 16 L N 1.427 122.670 121.223 0.033 0.000 2.559 16 L HA -0.050 4.290 4.340 0.000 0.000 0.282 16 L C 0.720 177.585 176.870 -0.009 0.000 1.232 16 L CA 0.482 55.315 54.840 -0.012 0.000 0.885 16 L CB 0.275 42.309 42.059 -0.042 0.000 1.131 16 L HN 0.228 nan 8.230 nan 0.000 0.498 17 c N 3.373 121.956 118.600 -0.028 0.000 2.593 17 c HA 0.177 4.747 4.570 0.000 0.000 0.409 17 c C 0.626 174.741 174.090 0.041 0.000 1.304 17 c CA -1.191 55.133 56.329 -0.008 0.000 2.007 17 c CB -0.238 42.246 42.510 -0.043 0.000 2.614 17 c HN 0.872 nan 8.230 nan 0.000 0.585 18 c N 5.748 124.368 118.600 0.033 0.000 2.246 18 c HA 0.513 5.083 4.570 0.000 0.000 0.329 18 c C 1.040 175.161 174.090 0.051 0.000 1.221 18 c CA -0.344 56.019 56.329 0.057 0.000 1.697 18 c CB -1.432 41.082 42.510 0.006 0.000 2.312 18 c HN 1.083 nan 8.230 nan 0.000 0.509 19 S N 4.485 120.263 115.700 0.130 0.000 2.572 19 S HA 0.028 4.498 4.470 0.000 0.000 0.267 19 S C 1.201 175.754 174.600 -0.078 0.000 1.361 19 S CA 0.465 58.678 58.200 0.022 0.000 1.009 19 S CB 0.595 63.821 63.200 0.044 0.000 0.888 19 S HN 0.924 nan 8.310 nan 0.000 0.553 20 Q N 0.381 120.042 119.800 -0.232 0.000 2.234 20 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 20 Q C 0.907 176.725 176.000 -0.303 0.000 0.980 20 Q CA 1.821 57.432 55.803 -0.319 0.000 0.869 20 Q CB -0.754 27.691 28.738 -0.488 0.000 0.912 20 Q HN 0.892 nan 8.270 nan 0.000 0.436 21 Y N 0.281 120.572 120.300 -0.014 0.000 2.511 21 Y HA 0.315 4.865 4.550 0.000 0.000 0.279 21 Y C 1.450 177.258 175.900 -0.154 0.000 1.157 21 Y CA 0.227 58.317 58.100 -0.017 0.000 1.300 21 Y CB 0.486 39.009 38.460 0.104 0.000 1.052 21 Y HN 0.322 nan 8.280 nan 0.000 0.529 22 G N -1.243 107.530 108.800 -0.044 0.000 2.131 22 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 22 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 22 G C -0.526 174.171 174.900 -0.338 0.000 1.000 22 G CA -0.556 44.420 45.100 -0.207 0.000 0.680 22 G HN 0.286 nan 8.290 nan 0.000 0.514 23 Y N -0.895 119.486 120.300 0.135 0.000 2.549 23 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 23 Y C 0.971 176.997 175.900 0.210 0.000 1.053 23 Y CA -1.150 57.050 58.100 0.167 0.000 1.105 23 Y CB 1.464 40.052 38.460 0.214 0.000 1.258 23 Y HN 0.211 nan 8.280 nan 0.000 0.478 24 c N 1.814 120.591 118.600 0.294 0.000 2.369 24 c HA 0.884 5.455 4.570 0.000 0.000 0.358 24 c C 0.779 174.770 174.090 -0.165 0.000 1.274 24 c CA -0.032 56.355 56.329 0.096 0.000 1.935 24 c CB -0.352 42.179 42.510 0.036 0.000 2.431 24 c HN 1.008 nan 8.230 nan 0.000 0.545 25 G N 2.647 111.161 108.800 -0.477 0.000 2.427 25 G HA2 0.624 4.584 3.960 0.000 0.000 0.306 25 G HA3 0.624 4.584 3.960 0.000 0.000 0.306 25 G C -1.840 172.632 174.900 -0.714 0.000 1.280 25 G CA -0.430 43.998 45.100 -1.120 0.000 0.837 25 G HN 0.588 nan 8.290 nan 0.000 0.482 26 M N -0.465 118.745 119.600 -0.650 0.000 2.531 26 M HA 0.771 5.251 4.480 0.000 0.000 0.286 26 M C -0.058 176.214 176.300 -0.047 0.000 1.232 26 M CA 0.973 56.146 55.300 -0.212 0.000 0.877 26 M CB 1.843 34.383 32.600 -0.100 0.000 1.726 26 M HN 2.569 nan 8.290 nan 0.000 0.463 27 G N 1.390 110.202 108.800 0.020 0.000 2.408 27 G HA2 0.192 4.153 3.960 0.000 0.000 0.682 27 G HA3 0.192 4.153 3.960 0.000 0.000 0.682 27 G C 0.121 174.868 174.900 -0.256 0.000 1.303 27 G CA -0.236 44.917 45.100 0.089 0.000 0.966 27 G HN 1.400 nan 8.290 nan 0.000 0.560 28 G N -0.825 107.870 108.800 -0.174 0.000 2.422 28 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 28 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 28 G C 1.179 175.911 174.900 -0.280 0.000 1.140 28 G CA 1.933 46.778 45.100 -0.425 0.000 0.775 28 G HN 0.679 nan 8.290 nan 0.000 0.545 29 D N -0.177 120.139 120.400 -0.140 0.000 2.149 29 D HA -0.088 4.552 4.640 0.000 0.000 0.198 29 D C 1.861 177.915 176.300 -0.410 0.000 0.990 29 D CA 1.083 54.909 54.000 -0.290 0.000 0.839 29 D CB -0.112 40.412 40.800 -0.460 0.000 0.948 29 D HN 0.524 nan 8.370 nan 0.000 0.460 30 Y N -1.037 119.147 120.300 -0.193 0.000 2.464 30 Y HA 0.185 4.736 4.550 0.001 0.000 0.288 30 Y C 2.366 178.092 175.900 -0.290 0.000 1.133 30 Y CA -0.200 57.795 58.100 -0.174 0.000 1.223 30 Y CB -0.538 37.858 38.460 -0.106 0.000 1.187 30 Y HN -0.034 nan 8.280 nan 0.000 0.539 31 c N 0.539 118.933 118.600 -0.344 0.000 2.539 31 c HA 0.310 4.880 4.570 0.000 0.000 0.268 31 c C 2.090 175.767 174.090 -0.687 0.000 1.395 31 c CA 0.447 56.391 56.329 -0.642 0.000 1.757 31 c CB -1.538 40.273 42.510 -1.166 0.000 1.851 31 c HN 0.631 nan 8.230 nan 0.000 0.545 32 G N -0.047 108.397 108.800 -0.594 0.000 3.086 32 G HA2 0.163 4.123 3.960 0.000 0.000 0.159 32 G HA3 0.163 4.123 3.960 0.000 0.000 0.159 32 G C -0.049 174.803 174.900 -0.080 0.000 1.654 32 G CA -0.380 44.597 45.100 -0.205 0.000 1.078 32 G HN 0.372 nan 8.290 nan 0.000 0.558 33 K N 0.829 121.208 120.400 -0.035 0.000 2.466 33 K HA 0.219 4.539 4.320 0.000 0.000 0.278 33 K C 0.991 177.529 176.600 -0.104 0.000 1.048 33 K CA 1.070 57.331 56.287 -0.043 0.000 1.088 33 K CB -0.414 32.069 32.500 -0.029 0.000 0.884 33 K HN 1.196 nan 8.250 nan 0.000 0.478 34 G N 3.162 111.909 108.800 -0.089 0.000 2.159 34 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 34 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 34 G C 0.333 175.164 174.900 -0.115 0.000 0.977 34 G CA 0.017 45.043 45.100 -0.124 0.000 0.652 34 G HN 0.815 nan 8.290 nan 0.000 0.531 35 c N 0.996 119.543 118.600 -0.088 0.000 2.523 35 c HA 0.380 4.950 4.570 0.000 0.000 0.406 35 c C 2.053 176.109 174.090 -0.056 0.000 1.449 35 c CA 1.030 57.316 56.329 -0.073 0.000 1.588 35 c CB -0.076 42.394 42.510 -0.066 0.000 2.514 35 c HN 0.653 nan 8.230 nan 0.000 0.606 36 Q N 3.441 123.208 119.800 -0.054 0.000 2.165 36 Q HA 0.112 4.452 4.340 0.000 0.000 0.197 36 Q C 0.624 176.592 176.000 -0.055 0.000 0.952 36 Q CA 0.970 56.741 55.803 -0.053 0.000 0.848 36 Q CB 0.116 28.821 28.738 -0.054 0.000 0.931 36 Q HN 0.961 nan 8.270 nan 0.000 0.470 37 N N -1.728 116.941 118.700 -0.053 0.000 3.020 37 N HA 0.440 5.180 4.740 0.000 0.000 0.248 37 N C -0.219 175.259 175.510 -0.054 0.000 1.480 37 N CA 0.011 53.015 53.050 -0.077 0.000 0.874 37 N CB 1.705 40.140 38.487 -0.087 0.000 1.433 37 N HN 0.157 nan 8.380 nan 0.000 0.530 38 G N -0.342 108.412 108.800 -0.077 0.000 2.512 38 G HA2 0.148 4.108 3.960 0.000 0.000 0.210 38 G HA3 0.148 4.108 3.960 0.000 0.000 0.210 38 G C -0.272 174.696 174.900 0.114 0.000 1.295 38 G CA 0.015 45.127 45.100 0.020 0.000 0.934 38 G HN 1.273 nan 8.290 nan 0.000 0.554 39 A N -0.504 122.399 122.820 0.139 0.000 2.958 39 A HA 0.466 4.786 4.320 0.000 0.000 0.247 39 A C 1.150 178.823 177.584 0.148 0.000 1.679 39 A CA 0.866 53.005 52.037 0.169 0.000 1.345 39 A CB -1.365 17.730 19.000 0.159 0.000 1.013 39 A HN 1.633 nan 8.150 nan 0.000 0.641 40 c N 0.573 119.234 118.600 0.102 0.000 2.523 40 c HA -0.075 4.495 4.570 0.000 0.000 0.406 40 c C 1.439 175.672 174.090 0.238 0.000 1.449 40 c CA -0.225 56.153 56.329 0.083 0.000 1.588 40 c CB -1.229 41.316 42.510 0.059 0.000 2.514 40 c HN 0.833 nan 8.230 nan 0.000 0.606 41 W N 1.789 123.115 121.300 0.044 0.000 2.350 41 W HA -0.035 4.625 4.660 -0.000 0.000 0.289 41 W C 1.738 178.278 176.519 0.035 0.000 1.215 41 W CA 1.447 58.814 57.345 0.037 0.000 1.236 41 W CB -1.192 28.289 29.460 0.036 0.000 1.130 41 W HN 0.689 nan 8.180 nan 0.000 0.541 42 T N -1.733 112.992 114.554 0.285 0.000 3.151 42 T HA 0.411 4.761 4.350 0.000 0.000 0.332 42 T C 0.110 174.897 174.700 0.145 0.000 1.245 42 T CA -0.435 61.770 62.100 0.176 0.000 1.019 42 T CB 0.726 69.675 68.868 0.136 0.000 1.109 42 T HN -0.234 nan 8.240 nan 0.000 0.621 43 S N 3.687 119.483 115.700 0.160 0.000 2.515 43 S HA 0.139 4.610 4.470 0.000 0.000 0.285 43 S C 0.471 175.194 174.600 0.205 0.000 1.265 43 S CA -0.616 57.695 58.200 0.184 0.000 1.079 43 S CB -0.109 63.226 63.200 0.225 0.000 0.877 43 S HN 0.712 nan 8.310 nan 0.000 0.493 44 K N 3.880 124.355 120.400 0.125 0.000 2.451 44 K HA 0.195 4.515 4.320 0.000 0.000 0.280 44 K C 0.339 176.960 176.600 0.035 0.000 1.020 44 K CA -0.224 56.099 56.287 0.061 0.000 1.008 44 K CB 0.216 32.719 32.500 0.004 0.000 0.917 44 K HN 0.268 nan 8.250 nan 0.000 0.478 45 R N 1.338 121.817 120.500 -0.035 0.000 2.637 45 R HA 0.435 4.775 4.340 0.000 0.000 0.269 45 R C 0.289 176.540 176.300 -0.083 0.000 1.089 45 R CA -0.441 55.576 56.100 -0.139 0.000 1.177 45 R CB 0.081 30.298 30.300 -0.138 0.000 1.091 45 R HN 1.081 nan 8.270 nan 0.000 0.540 46 c N -3.806 114.739 118.600 -0.091 0.000 3.272 46 c HA 0.741 5.311 4.570 0.000 0.000 0.363 46 c C 1.063 175.128 174.090 -0.042 0.000 1.514 46 c CA -0.413 55.886 56.329 -0.048 0.000 1.185 46 c CB 0.607 43.103 42.510 -0.023 0.000 1.716 46 c HN 1.005 nan 8.230 nan 0.000 0.440 47 G N 1.183 109.968 108.800 -0.026 0.000 2.629 47 G HA2 -0.277 3.683 3.960 0.000 0.000 0.335 47 G HA3 -0.277 3.683 3.960 0.000 0.000 0.335 47 G C 1.364 176.252 174.900 -0.021 0.000 1.347 47 G CA 2.272 47.360 45.100 -0.020 0.000 0.979 47 G HN 2.520 nan 8.290 nan 0.000 0.534 48 S N -0.845 114.846 115.700 -0.016 0.000 2.378 48 S HA -0.281 4.189 4.470 0.000 0.000 0.229 48 S C 2.305 176.897 174.600 -0.013 0.000 1.052 48 S CA 2.773 60.965 58.200 -0.012 0.000 1.084 48 S CB -0.390 62.805 63.200 -0.008 0.000 0.950 48 S HN 0.708 nan 8.310 nan 0.000 0.440 49 Q N 0.548 120.338 119.800 -0.017 0.000 2.472 49 Q HA 0.423 4.763 4.340 0.000 0.000 0.208 49 Q C 0.859 176.837 176.000 -0.036 0.000 0.958 49 Q CA 0.933 56.723 55.803 -0.021 0.000 0.932 49 Q CB 0.050 28.774 28.738 -0.024 0.000 1.007 49 Q HN 0.607 nan 8.270 nan 0.000 0.508 50 A N -0.617 122.180 122.820 -0.038 0.000 3.176 50 A HA 0.578 4.898 4.320 0.000 0.000 0.265 50 A C 0.784 178.352 177.584 -0.027 0.000 0.936 50 A CA -0.089 51.925 52.037 -0.038 0.000 1.033 50 A CB -0.482 18.486 19.000 -0.053 0.000 1.158 50 A HN 0.221 nan 8.150 nan 0.000 0.485 51 G N -0.525 108.263 108.800 -0.021 0.000 2.233 51 G HA2 0.076 4.036 3.960 0.000 0.000 0.270 51 G HA3 0.076 4.036 3.960 0.000 0.000 0.270 51 G C 1.619 176.508 174.900 -0.018 0.000 1.011 51 G CA 1.185 46.274 45.100 -0.017 0.000 0.762 51 G HN 2.373 nan 8.290 nan 0.000 0.511 52 G N -0.994 107.795 108.800 -0.019 0.000 2.179 52 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 52 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 52 G C 0.486 175.374 174.900 -0.020 0.000 0.977 52 G CA 1.278 46.368 45.100 -0.018 0.000 0.641 52 G HN 2.046 nan 8.290 nan 0.000 0.533 53 K N 1.060 121.446 120.400 -0.023 0.000 2.401 53 K HA 0.515 4.835 4.320 0.000 0.000 0.278 53 K C 0.695 177.279 176.600 -0.026 0.000 1.018 53 K CA 0.261 56.533 56.287 -0.025 0.000 0.981 53 K CB 0.517 33.001 32.500 -0.028 0.000 0.933 53 K HN 0.317 nan 8.250 nan 0.000 0.477 54 T N 0.596 115.135 114.554 -0.026 0.000 2.874 54 T HA 0.246 4.597 4.350 0.000 0.000 0.281 54 T C 0.202 174.878 174.700 -0.039 0.000 0.994 54 T CA -1.078 61.007 62.100 -0.026 0.000 1.015 54 T CB 0.709 69.565 68.868 -0.021 0.000 1.028 54 T HN 0.653 nan 8.240 nan 0.000 0.523 55 c N 3.819 122.394 118.600 -0.042 0.000 2.601 55 c HA 0.484 5.054 4.570 0.000 0.000 0.409 55 c C -1.214 172.801 174.090 -0.125 0.000 1.293 55 c CA -0.880 55.402 56.329 -0.078 0.000 2.101 55 c CB -0.298 42.179 42.510 -0.056 0.000 2.639 55 c HN 0.759 nan 8.230 nan 0.000 0.592 56 P HA 0.276 nan 4.420 nan 0.000 0.279 56 P C -0.471 176.626 177.300 -0.339 0.000 1.276 56 P CA -0.132 62.846 63.100 -0.204 0.000 0.801 56 P CB 0.329 31.919 31.700 -0.183 0.000 1.127 57 N N -0.889 117.689 118.700 -0.203 0.000 2.714 57 N HA -0.205 4.535 4.740 0.000 0.000 0.250 57 N C -0.353 175.199 175.510 0.069 0.000 1.117 57 N CA 0.911 53.897 53.050 -0.107 0.000 0.719 57 N CB -2.057 36.322 38.487 -0.182 0.000 1.081 57 N HN 0.470 nan 8.380 nan 0.000 0.557 58 N N -1.537 117.183 118.700 0.034 0.000 2.735 58 N HA -0.214 4.526 4.740 0.000 0.000 0.248 58 N C -0.633 174.968 175.510 0.151 0.000 1.083 58 N CA 1.137 54.252 53.050 0.108 0.000 0.703 58 N CB -0.970 37.609 38.487 0.154 0.000 1.005 58 N HN 0.572 nan 8.380 nan 0.000 0.550 59 H N -0.391 118.540 119.070 -0.231 0.000 2.544 59 H HA 0.343 4.899 4.556 0.000 0.000 0.365 59 H C 0.709 175.851 175.328 -0.310 0.000 1.268 59 H CA -0.181 55.508 56.048 -0.599 0.000 1.400 59 H CB 0.698 30.129 29.762 -0.551 0.000 1.538 59 H HN 0.144 nan 8.280 nan 0.000 0.597 60 c N 0.580 119.064 118.600 -0.194 0.000 2.370 60 c HA 0.290 4.860 4.570 0.000 0.000 0.354 60 c C 0.670 174.810 174.090 0.082 0.000 1.218 60 c CA -0.765 55.577 56.329 0.022 0.000 2.154 60 c CB 0.424 43.007 42.510 0.122 0.000 2.391 60 c HN 0.778 nan 8.230 nan 0.000 0.540 61 c N 4.388 123.040 118.600 0.087 0.000 2.239 61 c HA 0.570 5.140 4.570 0.000 0.000 0.325 61 c C 0.960 175.107 174.090 0.096 0.000 1.231 61 c CA -0.288 56.100 56.329 0.099 0.000 1.652 61 c CB -1.294 41.242 42.510 0.043 0.000 2.284 61 c HN 1.081 nan 8.230 nan 0.000 0.499 62 S N 4.718 120.503 115.700 0.142 0.000 2.587 62 S HA 0.062 4.532 4.470 0.000 0.000 0.260 62 S C 1.265 175.828 174.600 -0.063 0.000 1.353 62 S CA 0.245 58.444 58.200 -0.002 0.000 0.995 62 S CB 0.575 63.688 63.200 -0.144 0.000 0.912 62 S HN 0.903 nan 8.310 nan 0.000 0.568 63 Q N -0.147 119.527 119.800 -0.210 0.000 2.297 63 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 63 Q C 0.643 176.504 176.000 -0.231 0.000 0.981 63 Q CA 1.635 57.273 55.803 -0.275 0.000 0.876 63 Q CB -0.670 27.797 28.738 -0.452 0.000 0.921 63 Q HN 0.869 nan 8.270 nan 0.000 0.446 64 Y N 0.565 120.869 120.300 0.006 0.000 2.490 64 Y HA 0.317 4.867 4.550 0.000 0.000 0.281 64 Y C 1.433 177.358 175.900 0.041 0.000 1.174 64 Y CA -0.053 58.081 58.100 0.057 0.000 1.295 64 Y CB 0.343 38.870 38.460 0.111 0.000 1.062 64 Y HN 0.316 nan 8.280 nan 0.000 0.522 65 G N 0.397 109.250 108.800 0.089 0.000 2.198 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 65 G C -0.249 174.515 174.900 -0.226 0.000 1.042 65 G CA -0.033 45.035 45.100 -0.055 0.000 0.791 65 G HN 0.452 nan 8.290 nan 0.000 0.502 66 H N -1.346 117.813 119.070 0.149 0.000 2.622 66 H HA 0.514 5.070 4.556 0.000 0.000 0.363 66 H C -0.072 175.420 175.328 0.273 0.000 1.151 66 H CA -0.232 55.937 56.048 0.202 0.000 1.184 66 H CB 1.824 31.737 29.762 0.252 0.000 1.643 66 H HN 0.243 nan 8.280 nan 0.000 0.531 67 c N 1.945 120.727 118.600 0.304 0.000 2.350 67 c HA 0.750 5.320 4.570 0.000 0.000 0.348 67 c C 1.144 175.246 174.090 0.021 0.000 1.260 67 c CA 0.041 56.477 56.329 0.180 0.000 1.966 67 c CB 0.343 42.900 42.510 0.077 0.000 2.380 67 c HN 1.008 nan 8.230 nan 0.000 0.535 68 G N 1.395 110.058 108.800 -0.228 0.000 2.364 68 G HA2 0.594 4.554 3.960 0.000 0.000 0.286 68 G HA3 0.594 4.554 3.960 0.000 0.000 0.286 68 G C -1.841 172.577 174.900 -0.802 0.000 1.241 68 G CA -0.219 44.405 45.100 -0.793 0.000 0.887 68 G HN 0.370 nan 8.290 nan 0.000 0.484 69 F N -0.234 119.387 119.950 -0.548 0.000 2.675 69 F HA 0.847 5.374 4.527 0.001 0.000 0.324 69 F C 0.763 176.536 175.800 -0.046 0.000 1.106 69 F CA 0.116 57.985 58.000 -0.218 0.000 0.970 69 F CB 1.748 40.606 39.000 -0.236 0.000 1.385 69 F HN 1.800 nan 8.300 nan 0.000 0.489 70 G N 0.134 109.098 108.800 0.273 0.000 2.663 70 G HA2 0.330 4.290 3.960 0.000 0.000 0.686 70 G HA3 0.330 4.290 3.960 0.000 0.000 0.686 70 G C 0.434 175.466 174.900 0.219 0.000 1.288 70 G CA -0.135 45.088 45.100 0.206 0.000 0.836 70 G HN 1.318 nan 8.290 nan 0.000 0.584 71 A N -0.286 122.620 122.820 0.144 0.000 1.892 71 A HA -0.055 4.265 4.320 0.000 0.000 0.218 71 A C 2.131 179.776 177.584 0.103 0.000 1.188 71 A CA 2.697 54.796 52.037 0.103 0.000 0.631 71 A CB -0.612 18.427 19.000 0.065 0.000 0.822 71 A HN 1.062 nan 8.150 nan 0.000 0.447 72 E N -1.297 118.975 120.200 0.119 0.000 2.130 72 E HA -0.200 4.150 4.350 0.000 0.000 0.196 72 E C 1.646 178.172 176.600 -0.123 0.000 0.998 72 E CA 1.992 58.385 56.400 -0.011 0.000 0.806 72 E CB -0.355 29.314 29.700 -0.051 0.000 0.738 72 E HN 0.872 nan 8.360 nan 0.000 0.459 73 Y N -2.061 118.279 120.300 0.067 0.000 2.396 73 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 73 Y C 2.132 178.063 175.900 0.053 0.000 1.128 73 Y CA 0.357 58.493 58.100 0.060 0.000 1.194 73 Y CB 0.086 38.581 38.460 0.058 0.000 1.124 73 Y HN 0.050 nan 8.280 nan 0.000 0.543 74 c N 0.120 118.868 118.600 0.247 0.000 2.618 74 c HA 0.306 4.876 4.570 0.000 0.000 0.264 74 c C 2.018 176.165 174.090 0.096 0.000 1.334 74 c CA 0.091 56.521 56.329 0.168 0.000 1.731 74 c CB -1.499 41.132 42.510 0.201 0.000 1.852 74 c HN 0.580 nan 8.230 nan 0.000 0.566 75 G N 0.632 109.476 108.800 0.073 0.000 2.679 75 G HA2 0.456 4.416 3.960 0.000 0.000 0.202 75 G HA3 0.456 4.416 3.960 0.000 0.000 0.202 75 G C 0.277 175.180 174.900 0.005 0.000 1.566 75 G CA 0.401 45.522 45.100 0.034 0.000 1.074 75 G HN 0.565 nan 8.290 nan 0.000 0.564 76 A N -1.809 121.002 122.820 -0.016 0.000 2.498 76 A HA 0.490 4.811 4.320 0.000 0.000 0.239 76 A C 1.570 179.110 177.584 -0.073 0.000 1.068 76 A CA 1.323 53.339 52.037 -0.035 0.000 0.766 76 A CB -0.458 18.520 19.000 -0.038 0.000 1.003 76 A HN 2.456 nan 8.150 nan 0.000 0.497 77 G N 0.180 108.937 108.800 -0.071 0.000 2.225 77 G HA2 -0.274 3.687 3.960 0.000 0.000 0.254 77 G HA3 -0.274 3.687 3.960 0.000 0.000 0.254 77 G C 0.835 175.688 174.900 -0.079 0.000 0.988 77 G CA 0.418 45.455 45.100 -0.106 0.000 0.625 77 G HN 1.892 nan 8.290 nan 0.000 0.527 78 c N 1.713 120.290 118.600 -0.039 0.000 2.523 78 c HA 0.404 4.974 4.570 0.000 0.000 0.406 78 c C 1.981 176.071 174.090 0.000 0.000 1.449 78 c CA 1.240 57.569 56.329 -0.001 0.000 1.588 78 c CB -0.055 42.475 42.510 0.034 0.000 2.514 78 c HN 0.633 nan 8.230 nan 0.000 0.606 79 Q N 3.683 123.485 119.800 0.004 0.000 2.391 79 Q HA 0.279 4.620 4.340 0.000 0.000 0.211 79 Q C 0.865 176.872 176.000 0.011 0.000 0.908 79 Q CA 0.654 56.458 55.803 0.002 0.000 0.920 79 Q CB 0.507 29.241 28.738 -0.006 0.000 1.056 79 Q HN 0.935 nan 8.270 nan 0.000 0.523 80 G N -0.838 107.976 108.800 0.023 0.000 2.645 80 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 80 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 80 G C -0.549 174.374 174.900 0.039 0.000 1.415 80 G CA -0.156 44.959 45.100 0.024 0.000 0.785 80 G HN 0.241 nan 8.290 nan 0.000 0.483 81 G N -0.552 108.270 108.800 0.037 0.000 2.693 81 G HA2 -0.012 3.948 3.960 0.000 0.000 0.226 81 G HA3 -0.012 3.948 3.960 0.000 0.000 0.226 81 G C -2.113 172.832 174.900 0.075 0.000 1.354 81 G CA -0.029 45.106 45.100 0.058 0.000 0.873 81 G HN 0.995 nan 8.290 nan 0.000 0.562 82 P HA 0.271 nan 4.420 nan 0.000 0.235 82 P C 0.525 177.886 177.300 0.103 0.000 1.720 82 P CA -0.116 63.046 63.100 0.105 0.000 1.003 82 P CB -0.940 30.851 31.700 0.151 0.000 1.968 83 c N 1.525 120.172 118.600 0.078 0.000 2.657 83 c HA 0.111 4.681 4.570 0.000 0.000 0.420 83 c C 2.368 176.493 174.090 0.058 0.000 1.323 83 c CA -0.333 56.040 56.329 0.073 0.000 1.894 83 c CB -0.483 42.060 42.510 0.056 0.000 2.681 83 c HN 0.473 nan 8.230 nan 0.000 0.613 84 R N 1.412 121.945 120.500 0.056 0.000 2.241 84 R HA -0.022 4.318 4.340 0.000 0.000 0.224 84 R C 0.992 177.312 176.300 0.033 0.000 1.101 84 R CA 0.991 57.115 56.100 0.041 0.000 0.995 84 R CB -0.134 30.189 30.300 0.038 0.000 0.870 84 R HN 0.843 nan 8.270 nan 0.000 0.463 85 A N 1.039 123.882 122.820 0.038 0.000 2.271 85 A HA 0.166 4.486 4.320 0.000 0.000 0.288 85 A C -0.576 177.043 177.584 0.058 0.000 1.094 85 A CA -0.588 51.474 52.037 0.042 0.000 0.828 85 A CB 0.499 19.526 19.000 0.045 0.000 1.091 85 A HN 0.033 nan 8.150 nan 0.000 0.493 86 D N 1.071 121.518 120.400 0.078 0.000 2.249 86 D HA 0.333 4.973 4.640 0.000 0.000 0.246 86 D C -0.452 176.006 176.300 0.264 0.000 1.114 86 D CA 0.377 54.457 54.000 0.134 0.000 0.854 86 D CB 1.127 41.924 40.800 -0.004 0.000 1.132 86 D HN 0.364 nan 8.370 nan 0.000 0.461 87 I N 2.769 123.483 120.570 0.241 0.000 2.301 87 I HA 0.087 4.257 4.170 0.000 0.000 0.292 87 I C 0.769 176.985 176.117 0.165 0.000 1.046 87 I CA -0.442 60.960 61.300 0.169 0.000 1.282 87 I CB 0.473 38.521 38.000 0.080 0.000 1.409 87 I HN -0.041 nan 8.210 nan 0.000 0.484 88 K N 5.556 125.973 120.400 0.029 0.000 2.219 88 K HA 0.513 4.833 4.320 0.000 0.000 0.258 88 K C -0.228 176.286 176.600 -0.143 0.000 1.008 88 K CA -0.189 55.956 56.287 -0.235 0.000 0.928 88 K CB 0.893 33.264 32.500 -0.214 0.000 0.983 88 K HN 0.864 nan 8.250 nan 0.000 0.484 89 c N -1.858 116.631 118.600 -0.186 0.000 3.233 89 c HA 0.843 5.413 4.570 0.000 0.000 0.358 89 c C 0.415 174.449 174.090 -0.094 0.000 1.461 89 c CA -0.381 55.889 56.329 -0.098 0.000 1.180 89 c CB 0.078 42.558 42.510 -0.050 0.000 1.604 89 c HN 1.108 nan 8.230 nan 0.000 0.437 90 G N 1.050 109.813 108.800 -0.062 0.000 2.698 90 G HA2 0.077 4.037 3.960 0.000 0.000 0.233 90 G HA3 0.077 4.037 3.960 0.000 0.000 0.233 90 G C 0.858 175.728 174.900 -0.049 0.000 1.352 90 G CA 0.885 45.953 45.100 -0.053 0.000 0.879 90 G HN 2.620 nan 8.290 nan 0.000 0.567 91 S N -1.139 114.538 115.700 -0.038 0.000 2.380 91 S HA -0.284 4.186 4.470 0.000 0.000 0.229 91 S C 2.005 176.587 174.600 -0.029 0.000 1.043 91 S CA 2.474 60.657 58.200 -0.028 0.000 1.038 91 S CB -0.440 62.749 63.200 -0.019 0.000 0.872 91 S HN 0.869 nan 8.310 nan 0.000 0.456 92 Q N 1.339 121.119 119.800 -0.034 0.000 2.561 92 Q HA 0.325 4.665 4.340 0.000 0.000 0.217 92 Q C 1.076 177.039 176.000 -0.063 0.000 0.980 92 Q CA 1.088 56.867 55.803 -0.040 0.000 0.927 92 Q CB -0.265 28.444 28.738 -0.049 0.000 0.980 92 Q HN 0.789 nan 8.270 nan 0.000 0.525 93 A N -1.071 121.711 122.820 -0.063 0.000 2.843 93 A HA 0.568 4.889 4.320 0.000 0.000 0.248 93 A C 0.773 178.331 177.584 -0.044 0.000 0.904 93 A CA -0.026 51.974 52.037 -0.062 0.000 1.091 93 A CB -0.278 18.669 19.000 -0.087 0.000 1.208 93 A HN 0.236 nan 8.150 nan 0.000 0.476 94 G N -0.887 107.892 108.800 -0.034 0.000 2.143 94 G HA2 0.136 4.096 3.960 0.000 0.000 0.248 94 G HA3 0.136 4.096 3.960 0.000 0.000 0.248 94 G C 1.594 176.476 174.900 -0.031 0.000 0.991 94 G CA 0.951 46.034 45.100 -0.028 0.000 0.689 94 G HN 2.339 nan 8.290 nan 0.000 0.522 95 G N -1.430 107.348 108.800 -0.035 0.000 2.159 95 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 95 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 95 G C 0.529 175.404 174.900 -0.043 0.000 0.977 95 G CA 1.055 46.133 45.100 -0.038 0.000 0.652 95 G HN 1.113 nan 8.290 nan 0.000 0.531 96 K N -0.037 120.337 120.400 -0.043 0.000 2.494 96 K HA 0.483 4.803 4.320 0.000 0.000 0.273 96 K C 1.103 177.675 176.600 -0.046 0.000 0.970 96 K CA 0.098 56.359 56.287 -0.043 0.000 0.963 96 K CB 0.089 32.565 32.500 -0.041 0.000 0.913 96 K HN 0.381 nan 8.250 nan 0.000 0.502 97 L N 1.431 122.626 121.223 -0.046 0.000 2.352 97 L HA 0.393 4.733 4.340 0.000 0.000 0.269 97 L C -0.149 176.701 176.870 -0.034 0.000 1.034 97 L CA -1.108 53.702 54.840 -0.049 0.000 0.806 97 L CB 1.679 43.699 42.059 -0.065 0.000 1.244 97 L HN 0.530 nan 8.230 nan 0.000 0.447 98 c N 1.891 120.476 118.600 -0.025 0.000 2.466 98 c HA 0.384 4.954 4.570 0.000 0.000 0.379 98 c C -1.685 172.398 174.090 -0.012 0.000 1.251 98 c CA -0.907 55.414 56.329 -0.013 0.000 2.263 98 c CB 0.433 42.941 42.510 -0.004 0.000 2.511 98 c HN 0.523 nan 8.230 nan 0.000 0.573 99 P HA 0.126 nan 4.420 nan 0.000 0.274 99 P C -0.383 176.919 177.300 0.003 0.000 1.237 99 P CA 0.168 63.265 63.100 -0.005 0.000 0.793 99 P CB 0.247 31.946 31.700 -0.002 0.000 0.977 100 N N 0.943 119.647 118.700 0.006 0.000 2.701 100 N HA -0.225 4.515 4.740 0.000 0.000 0.250 100 N C -0.175 175.352 175.510 0.028 0.000 1.046 100 N CA 1.100 54.158 53.050 0.014 0.000 0.733 100 N CB -1.570 36.923 38.487 0.010 0.000 0.973 100 N HN 0.487 nan 8.380 nan 0.000 0.541 101 N N -2.499 116.226 118.700 0.042 0.000 2.829 101 N HA -0.190 4.550 4.740 0.000 0.000 0.250 101 N C -0.634 174.912 175.510 0.059 0.000 1.090 101 N CA 0.831 53.928 53.050 0.079 0.000 0.781 101 N CB -1.062 37.487 38.487 0.103 0.000 1.124 101 N HN 0.445 nan 8.380 nan 0.000 0.559 102 L N 0.523 121.762 121.223 0.027 0.000 2.452 102 L HA 0.145 4.485 4.340 0.000 0.000 0.267 102 L C 1.214 178.100 176.870 0.027 0.000 1.188 102 L CA 0.087 54.932 54.840 0.008 0.000 0.821 102 L CB 0.581 42.623 42.059 -0.027 0.000 1.102 102 L HN 0.134 nan 8.230 nan 0.000 0.470 103 c N 1.393 120.017 118.600 0.039 0.000 2.459 103 c HA 0.260 4.830 4.570 0.000 0.000 0.374 103 c C 0.553 174.699 174.090 0.093 0.000 1.241 103 c CA -0.842 55.535 56.329 0.080 0.000 2.352 103 c CB 0.917 43.506 42.510 0.131 0.000 2.490 103 c HN 0.832 nan 8.230 nan 0.000 0.583 104 c N 3.937 122.590 118.600 0.088 0.000 2.281 104 c HA 0.597 5.167 4.570 0.000 0.000 0.323 104 c C 0.840 174.990 174.090 0.100 0.000 1.270 104 c CA -0.351 56.033 56.329 0.092 0.000 1.559 104 c CB -0.946 41.578 42.510 0.024 0.000 2.239 104 c HN 1.091 nan 8.230 nan 0.000 0.488 105 S N 4.577 120.393 115.700 0.193 0.000 2.596 105 S HA 0.099 4.570 4.470 0.000 0.000 0.260 105 S C 1.070 175.580 174.600 -0.150 0.000 1.336 105 S CA -0.038 58.179 58.200 0.029 0.000 0.993 105 S CB 0.576 63.830 63.200 0.090 0.000 0.923 105 S HN 0.881 nan 8.310 nan 0.000 0.567 106 Q N -0.380 119.137 119.800 -0.471 0.000 2.291 106 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 106 Q C 1.094 176.838 176.000 -0.428 0.000 0.970 106 Q CA 1.150 56.606 55.803 -0.578 0.000 0.876 106 Q CB -0.557 27.623 28.738 -0.930 0.000 0.935 106 Q HN 0.919 nan 8.270 nan 0.000 0.455 107 W N 0.899 122.250 121.300 0.084 0.000 3.047 107 W HA 0.297 4.957 4.660 -0.000 0.000 0.250 107 W C 0.825 177.415 176.519 0.119 0.000 1.314 107 W CA -0.060 57.365 57.345 0.132 0.000 1.540 107 W CB 0.414 29.988 29.460 0.189 0.000 1.127 107 W HN 0.323 nan 8.180 nan 0.000 0.679 108 G N -0.029 108.863 108.800 0.152 0.000 2.165 108 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 108 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 108 G C -0.809 173.878 174.900 -0.354 0.000 1.035 108 G CA -0.491 44.544 45.100 -0.109 0.000 0.744 108 G HN 0.306 nan 8.290 nan 0.000 0.501 109 Y N -1.432 118.984 120.300 0.194 0.000 2.524 109 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 109 Y C 0.882 176.893 175.900 0.186 0.000 1.005 109 Y CA -1.165 57.051 58.100 0.193 0.000 1.025 109 Y CB 1.367 39.976 38.460 0.248 0.000 1.275 109 Y HN 0.264 nan 8.280 nan 0.000 0.460 110 c N 2.191 120.913 118.600 0.203 0.000 2.593 110 c HA 0.826 5.396 4.570 0.000 0.000 0.409 110 c C 0.881 174.765 174.090 -0.343 0.000 1.304 110 c CA 0.159 56.486 56.329 -0.002 0.000 2.007 110 c CB -0.619 41.887 42.510 -0.005 0.000 2.614 110 c HN 1.005 nan 8.230 nan 0.000 0.585 111 G N 2.511 111.001 108.800 -0.517 0.000 2.342 111 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 111 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 111 G C -2.338 172.293 174.900 -0.449 0.000 1.313 111 G CA -0.393 44.111 45.100 -0.994 0.000 0.830 111 G HN 0.425 nan 8.290 nan 0.000 0.506 112 L N 0.094 121.145 121.223 -0.286 0.000 2.409 112 L HA 0.956 5.296 4.340 0.000 0.000 0.262 112 L C 0.666 177.664 176.870 0.215 0.000 0.992 112 L CA 0.589 55.453 54.840 0.041 0.000 0.817 112 L CB 1.120 43.185 42.059 0.009 0.000 1.350 112 L HN 2.248 nan 8.230 nan 0.000 0.411 113 G N 0.919 109.848 108.800 0.216 0.000 2.371 113 G HA2 0.005 3.965 3.960 0.000 0.000 0.663 113 G HA3 0.005 3.965 3.960 0.000 0.000 0.663 113 G C 0.486 175.489 174.900 0.171 0.000 1.311 113 G CA -0.032 45.182 45.100 0.191 0.000 0.985 113 G HN 0.793 nan 8.290 nan 0.000 0.566 114 S N -0.632 115.125 115.700 0.095 0.000 2.402 114 S HA -0.142 4.329 4.470 0.000 0.000 0.233 114 S C 1.652 176.248 174.600 -0.007 0.000 1.030 114 S CA 2.288 60.514 58.200 0.044 0.000 1.003 114 S CB -0.207 63.007 63.200 0.024 0.000 0.813 114 S HN 0.689 nan 8.310 nan 0.000 0.477 115 E N 0.482 120.640 120.200 -0.070 0.000 2.274 115 E HA 0.147 4.497 4.350 0.000 0.000 0.194 115 E C 1.114 177.425 176.600 -0.482 0.000 0.996 115 E CA 0.819 57.036 56.400 -0.304 0.000 0.840 115 E CB -0.237 29.171 29.700 -0.487 0.000 0.772 115 E HN 0.733 nan 8.360 nan 0.000 0.491 116 F N -1.964 118.005 119.950 0.032 0.000 2.514 116 F HA 0.113 4.640 4.527 -0.000 0.000 0.281 116 F C 1.746 177.546 175.800 -0.001 0.000 1.060 116 F CA -0.012 58.001 58.000 0.022 0.000 1.397 116 F CB -0.064 38.965 39.000 0.047 0.000 1.129 116 F HN 0.004 nan 8.300 nan 0.000 0.620 117 c N 0.298 119.013 118.600 0.192 0.000 2.563 117 c HA 0.340 4.910 4.570 0.000 0.000 0.268 117 c C 2.249 176.368 174.090 0.047 0.000 1.365 117 c CA 0.009 56.401 56.329 0.106 0.000 1.754 117 c CB -1.592 40.978 42.510 0.100 0.000 1.932 117 c HN 0.484 nan 8.230 nan 0.000 0.536 118 G N 0.410 109.224 108.800 0.024 0.000 2.394 118 G HA2 0.126 4.086 3.960 0.000 0.000 0.256 118 G HA3 0.126 4.086 3.960 0.000 0.000 0.256 118 G C -0.227 174.653 174.900 -0.033 0.000 1.504 118 G CA 0.097 45.193 45.100 -0.007 0.000 1.051 118 G HN 0.360 nan 8.290 nan 0.000 0.550 119 E N -0.235 119.935 120.200 -0.050 0.000 2.324 119 E HA 0.433 4.783 4.350 0.000 0.000 0.271 119 E C 0.955 177.474 176.600 -0.134 0.000 1.028 119 E CA 1.130 57.488 56.400 -0.069 0.000 0.890 119 E CB 0.433 30.102 29.700 -0.052 0.000 1.004 119 E HN 1.134 nan 8.360 nan 0.000 0.431 120 G N 3.124 111.845 108.800 -0.133 0.000 2.218 120 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 120 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 120 G C 0.484 175.283 174.900 -0.169 0.000 0.994 120 G CA -0.243 44.735 45.100 -0.203 0.000 0.637 120 G HN 0.766 nan 8.290 nan 0.000 0.505 121 c N 1.786 120.323 118.600 -0.104 0.000 2.523 121 c HA 0.411 4.981 4.570 0.000 0.000 0.406 121 c C 2.041 176.107 174.090 -0.040 0.000 1.449 121 c CA 1.233 57.533 56.329 -0.049 0.000 1.588 121 c CB -0.029 42.480 42.510 -0.002 0.000 2.514 121 c HN 0.633 nan 8.230 nan 0.000 0.606 122 Q N 2.709 122.488 119.800 -0.035 0.000 2.297 122 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 122 Q C 0.247 176.231 176.000 -0.028 0.000 0.931 122 Q CA 0.890 56.671 55.803 -0.037 0.000 0.885 122 Q CB 0.181 28.893 28.738 -0.045 0.000 0.991 122 Q HN 0.985 nan 8.270 nan 0.000 0.498 123 N N -2.107 116.586 118.700 -0.012 0.000 3.227 123 N HA 0.510 5.251 4.740 0.000 0.000 0.241 123 N C -0.369 175.152 175.510 0.018 0.000 1.480 123 N CA -0.221 52.815 53.050 -0.023 0.000 0.886 123 N CB 0.851 39.300 38.487 -0.063 0.000 1.406 123 N HN 0.075 nan 8.380 nan 0.000 0.514 124 G N -0.745 108.070 108.800 0.025 0.000 2.627 124 G HA2 0.309 4.269 3.960 0.000 0.000 0.214 124 G HA3 0.309 4.269 3.960 0.000 0.000 0.214 124 G C 0.030 175.056 174.900 0.210 0.000 1.331 124 G CA 0.056 45.221 45.100 0.108 0.000 0.891 124 G HN 1.664 nan 8.290 nan 0.000 0.539 125 A N -0.549 122.367 122.820 0.161 0.000 2.558 125 A HA 0.407 4.727 4.320 0.000 0.000 0.235 125 A C 1.287 178.916 177.584 0.076 0.000 1.677 125 A CA 1.078 53.174 52.037 0.097 0.000 1.531 125 A CB -1.540 17.487 19.000 0.044 0.000 0.841 125 A HN 1.649 nan 8.150 nan 0.000 0.631 126 c N 0.860 119.517 118.600 0.095 0.000 2.611 126 c HA 0.188 4.758 4.570 0.000 0.000 0.416 126 c C 2.069 176.186 174.090 0.045 0.000 1.366 126 c CA 0.496 56.864 56.329 0.066 0.000 1.761 126 c CB -0.216 42.329 42.510 0.059 0.000 2.619 126 c HN 0.839 nan 8.230 nan 0.000 0.606 127 S N 0.598 116.320 115.700 0.037 0.000 2.575 127 S HA -0.082 4.388 4.470 0.000 0.000 0.215 127 S C 1.494 176.109 174.600 0.025 0.000 0.966 127 S CA 0.641 58.857 58.200 0.027 0.000 0.911 127 S CB -0.610 62.606 63.200 0.027 0.000 0.780 127 S HN 0.937 nan 8.310 nan 0.000 0.514 128 T N -0.607 113.961 114.554 0.024 0.000 2.803 128 T HA -0.127 4.223 4.350 0.000 0.000 0.269 128 T C 0.762 175.479 174.700 0.029 0.000 1.052 128 T CA 1.229 63.341 62.100 0.020 0.000 1.136 128 T CB -0.977 67.898 68.868 0.012 0.000 0.864 128 T HN 0.397 nan 8.240 nan 0.000 0.467 129 D N 0.048 120.471 120.400 0.038 0.000 2.746 129 D HA -0.124 4.517 4.640 0.000 0.000 0.236 129 D C -0.440 175.895 176.300 0.058 0.000 1.129 129 D CA 0.383 54.414 54.000 0.053 0.000 0.691 129 D CB -1.581 39.253 40.800 0.057 0.000 1.077 129 D HN 0.452 nan 8.370 nan 0.000 0.432 130 K N 0.716 121.145 120.400 0.049 0.000 2.489 130 K HA 0.267 4.587 4.320 0.000 0.000 0.278 130 K C -2.212 174.424 176.600 0.060 0.000 1.000 130 K CA -0.639 55.675 56.287 0.045 0.000 1.012 130 K CB 0.414 32.934 32.500 0.032 0.000 0.903 130 K HN 0.145 nan 8.250 nan 0.000 0.485 131 P HA 0.203 nan 4.420 nan 0.000 0.274 131 P C -0.924 176.409 177.300 0.055 0.000 1.237 131 P CA -0.671 62.470 63.100 0.069 0.000 0.793 131 P CB 0.682 32.419 31.700 0.062 0.000 0.977 132 c N -0.675 117.959 118.600 0.057 0.000 3.080 132 c HA 0.999 5.569 4.570 0.000 0.000 0.307 132 c C 0.584 174.691 174.090 0.029 0.000 1.311 132 c CA 0.233 56.586 56.329 0.039 0.000 1.533 132 c CB 0.848 43.383 42.510 0.043 0.000 1.970 132 c HN 0.975 nan 8.230 nan 0.000 0.467 133 G N 2.023 110.832 108.800 0.016 0.000 2.508 133 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 133 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 133 G C 0.651 175.555 174.900 0.007 0.000 1.287 133 G CA 0.605 45.710 45.100 0.007 0.000 0.916 133 G HN 1.547 nan 8.290 nan 0.000 0.574 134 K N -0.140 120.261 120.400 0.003 0.000 2.107 134 K HA -0.218 4.102 4.320 0.000 0.000 0.211 134 K C 1.329 177.935 176.600 0.010 0.000 1.049 134 K CA 2.677 58.966 56.287 0.004 0.000 0.927 134 K CB -0.385 32.116 32.500 0.002 0.000 0.714 134 K HN 0.536 nan 8.250 nan 0.000 0.452 135 D N 0.554 120.964 120.400 0.016 0.000 2.354 135 D HA 0.076 4.716 4.640 0.000 0.000 0.209 135 D C 1.161 177.473 176.300 0.020 0.000 1.015 135 D CA 0.776 54.788 54.000 0.020 0.000 0.867 135 D CB 0.366 41.183 40.800 0.029 0.000 0.933 135 D HN 0.425 nan 8.370 nan 0.000 0.520 136 A N 0.490 123.322 122.820 0.020 0.000 2.411 136 A HA 0.458 4.778 4.320 0.000 0.000 0.251 136 A C 1.520 179.111 177.584 0.012 0.000 1.317 136 A CA 0.468 52.517 52.037 0.019 0.000 0.904 136 A CB -0.462 18.551 19.000 0.023 0.000 0.993 136 A HN 0.160 nan 8.150 nan 0.000 0.504 137 G N -1.579 107.227 108.800 0.010 0.000 2.221 137 G HA2 0.127 4.087 3.960 0.000 0.000 0.265 137 G HA3 0.127 4.087 3.960 0.000 0.000 0.265 137 G C 1.389 176.291 174.900 0.004 0.000 1.041 137 G CA 0.699 45.803 45.100 0.006 0.000 0.807 137 G HN 2.117 nan 8.290 nan 0.000 0.502 138 G N -1.350 107.452 108.800 0.004 0.000 2.162 138 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 138 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 138 G C 0.506 175.407 174.900 0.001 0.000 0.976 138 G CA 1.070 46.171 45.100 0.001 0.000 0.655 138 G HN 1.135 nan 8.290 nan 0.000 0.533 139 R N 0.263 120.766 120.500 0.005 0.000 2.537 139 R HA 0.332 4.672 4.340 0.000 0.000 0.281 139 R C 0.922 177.225 176.300 0.005 0.000 0.988 139 R CA 0.823 56.926 56.100 0.005 0.000 1.077 139 R CB 0.401 30.707 30.300 0.010 0.000 0.932 139 R HN 0.766 nan 8.270 nan 0.000 0.409 140 V N 2.145 122.058 119.914 -0.001 0.000 2.667 140 V HA 0.408 4.528 4.120 0.000 0.000 0.308 140 V C 0.375 176.467 176.094 -0.003 0.000 1.048 140 V CA -1.188 61.110 62.300 -0.002 0.000 0.928 140 V CB 1.492 33.308 31.823 -0.012 0.000 1.004 140 V HN 0.820 nan 8.190 nan 0.000 0.444 141 c N 3.261 121.865 118.600 0.006 0.000 2.705 141 c HA 0.538 5.108 4.570 0.000 0.000 0.365 141 c C 1.438 175.494 174.090 -0.057 0.000 1.353 141 c CA 0.489 56.825 56.329 0.012 0.000 2.339 141 c CB 0.189 42.742 42.510 0.072 0.000 2.576 141 c HN 1.208 nan 8.230 nan 0.000 0.716 142 T N -1.367 113.123 114.554 -0.106 0.000 2.897 142 T HA 0.347 4.697 4.350 0.000 0.000 0.278 142 T C 0.180 174.582 174.700 -0.496 0.000 0.981 142 T CA -0.348 61.623 62.100 -0.214 0.000 0.973 142 T CB 0.236 69.001 68.868 -0.171 0.000 1.092 142 T HN 0.749 nan 8.240 nan 0.000 0.543 143 N N 0.498 118.910 118.700 -0.480 0.000 2.693 143 N HA -0.253 4.487 4.740 0.000 0.000 0.249 143 N C 0.378 175.592 175.510 -0.493 0.000 1.119 143 N CA 0.994 53.674 53.050 -0.617 0.000 0.717 143 N CB -1.887 35.968 38.487 -1.053 0.000 1.071 143 N HN 0.942 nan 8.380 nan 0.000 0.555 144 N N -2.488 116.045 118.700 -0.279 0.000 2.708 144 N HA -0.250 4.490 4.740 0.000 0.000 0.251 144 N C -0.906 174.594 175.510 -0.016 0.000 1.123 144 N CA 0.954 53.934 53.050 -0.117 0.000 0.739 144 N CB -0.922 37.522 38.487 -0.072 0.000 1.113 144 N HN 0.480 nan 8.380 nan 0.000 0.561 145 Y N 0.002 120.275 120.300 -0.045 0.000 2.511 145 Y HA 0.095 4.646 4.550 0.000 0.000 0.347 145 Y C 1.394 177.261 175.900 -0.055 0.000 1.257 145 Y CA -0.987 57.073 58.100 -0.066 0.000 1.469 145 Y CB 0.259 38.663 38.460 -0.093 0.000 1.353 145 Y HN 0.103 nan 8.280 nan 0.000 0.617 146 c N 2.139 120.811 118.600 0.121 0.000 2.514 146 c HA 0.237 4.807 4.570 0.000 0.000 0.392 146 c C 0.647 174.776 174.090 0.065 0.000 1.294 146 c CA -1.293 55.076 56.329 0.068 0.000 1.957 146 c CB -0.427 42.123 42.510 0.067 0.000 2.541 146 c HN 0.876 nan 8.230 nan 0.000 0.569 147 c N 5.954 124.579 118.600 0.042 0.000 2.256 147 c HA 0.502 5.072 4.570 0.000 0.000 0.333 147 c C 1.110 175.179 174.090 -0.034 0.000 1.183 147 c CA -0.254 56.095 56.329 0.033 0.000 1.692 147 c CB -1.623 40.898 42.510 0.018 0.000 2.274 147 c HN 1.081 nan 8.230 nan 0.000 0.509 148 S N 6.130 121.788 115.700 -0.069 0.000 2.617 148 S HA 0.198 4.668 4.470 0.000 0.000 0.255 148 S C 1.290 175.607 174.600 -0.472 0.000 1.318 148 S CA -0.208 57.744 58.200 -0.414 0.000 0.978 148 S CB 0.606 63.216 63.200 -0.984 0.000 0.961 148 S HN 0.810 nan 8.310 nan 0.000 0.582 149 K N 0.159 120.121 120.400 -0.730 0.000 2.063 149 K HA -0.081 4.239 4.320 0.000 0.000 0.208 149 K C 1.722 178.120 176.600 -0.337 0.000 1.048 149 K CA 1.553 57.544 56.287 -0.494 0.000 0.928 149 K CB -0.265 31.948 32.500 -0.478 0.000 0.713 149 K HN 0.822 nan 8.250 nan 0.000 0.442 150 W N 0.516 121.810 121.300 -0.010 0.000 3.077 150 W HA 0.171 4.831 4.660 0.000 0.000 0.245 150 W C 0.802 177.334 176.519 0.023 0.000 1.316 150 W CA 0.501 57.844 57.345 -0.003 0.000 1.537 150 W CB -0.945 28.502 29.460 -0.021 0.000 1.131 150 W HN 0.261 nan 8.180 nan 0.000 0.695 151 G N 1.333 110.166 108.800 0.054 0.000 2.248 151 G HA2 -0.185 3.775 3.960 0.000 0.000 0.263 151 G HA3 -0.185 3.775 3.960 0.000 0.000 0.263 151 G C -0.251 174.742 174.900 0.155 0.000 1.082 151 G CA 0.317 45.465 45.100 0.080 0.000 0.863 151 G HN 0.148 nan 8.290 nan 0.000 0.495 152 S N -1.425 114.408 115.700 0.220 0.000 2.542 152 S HA 0.683 5.153 4.470 0.000 0.000 0.293 152 S C 0.405 175.166 174.600 0.268 0.000 1.089 152 S CA -0.360 58.026 58.200 0.310 0.000 0.961 152 S CB 1.519 65.044 63.200 0.542 0.000 1.062 152 S HN 0.673 nan 8.310 nan 0.000 0.483 153 c N 2.429 121.107 118.600 0.131 0.000 2.401 153 c HA 0.940 5.510 4.570 0.000 0.000 0.365 153 c C 1.042 174.890 174.090 -0.403 0.000 1.250 153 c CA -0.217 56.111 56.329 -0.003 0.000 2.131 153 c CB -0.128 42.436 42.510 0.090 0.000 2.445 153 c HN 1.020 nan 8.230 nan 0.000 0.550 154 G N 1.627 110.032 108.800 -0.659 0.000 2.430 154 G HA2 0.635 4.595 3.960 0.000 0.000 0.300 154 G HA3 0.635 4.595 3.960 0.000 0.000 0.300 154 G C -1.922 172.579 174.900 -0.664 0.000 1.330 154 G CA -0.513 43.829 45.100 -1.263 0.000 0.813 154 G HN 0.620 nan 8.290 nan 0.000 0.487 155 I N 0.251 120.529 120.570 -0.486 0.000 2.534 155 I HA 0.719 4.889 4.170 0.000 0.000 0.288 155 I C 0.224 176.358 176.117 0.029 0.000 1.077 155 I CA -0.265 60.955 61.300 -0.133 0.000 1.051 155 I CB 2.223 40.146 38.000 -0.128 0.000 1.234 155 I HN 1.373 nan 8.210 nan 0.000 0.425 156 G N 5.340 114.209 108.800 0.113 0.000 2.312 156 G HA2 0.074 4.035 3.960 0.000 0.000 0.347 156 G HA3 0.074 4.035 3.960 0.000 0.000 0.347 156 G C -2.958 172.027 174.900 0.142 0.000 1.564 156 G CA -0.816 44.367 45.100 0.137 0.000 0.981 156 G HN 0.346 nan 8.290 nan 0.000 0.678 157 P HA -0.073 nan 4.420 nan 0.000 0.217 157 P C 1.989 179.318 177.300 0.048 0.000 1.148 157 P CA 2.067 65.201 63.100 0.058 0.000 0.834 157 P CB 0.149 31.874 31.700 0.041 0.000 0.783 158 G N -2.868 105.973 108.800 0.069 0.000 2.509 158 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 158 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 158 G C 0.895 175.678 174.900 -0.195 0.000 1.124 158 G CA 0.533 45.639 45.100 0.010 0.000 0.776 158 G HN 0.281 nan 8.290 nan 0.000 0.547 159 Y N -1.141 119.131 120.300 -0.047 0.000 2.559 159 Y HA 0.165 4.715 4.550 0.000 0.000 0.279 159 Y C 2.370 178.183 175.900 -0.146 0.000 1.117 159 Y CA -0.017 57.987 58.100 -0.160 0.000 1.263 159 Y CB 0.272 38.696 38.460 -0.061 0.000 1.230 159 Y HN 0.149 nan 8.280 nan 0.000 0.528 160 c N 0.348 118.998 118.600 0.084 0.000 2.697 160 c HA 0.454 5.024 4.570 0.000 0.000 0.267 160 c C 1.694 175.781 174.090 -0.006 0.000 1.278 160 c CA -0.147 56.200 56.329 0.031 0.000 1.708 160 c CB -1.525 41.013 42.510 0.047 0.000 1.860 160 c HN 0.492 nan 8.230 nan 0.000 0.589 161 G N 0.402 109.184 108.800 -0.029 0.000 2.509 161 G HA2 0.509 4.469 3.960 0.000 0.000 0.269 161 G HA3 0.509 4.469 3.960 0.000 0.000 0.269 161 G C 0.051 174.919 174.900 -0.053 0.000 1.416 161 G CA 0.145 45.225 45.100 -0.033 0.000 1.052 161 G HN 0.537 nan 8.290 nan 0.000 0.542 162 A N -1.729 121.064 122.820 -0.045 0.000 2.546 162 A HA 0.491 4.811 4.320 0.000 0.000 0.243 162 A C 1.454 178.990 177.584 -0.079 0.000 1.063 162 A CA 1.347 53.355 52.037 -0.048 0.000 0.757 162 A CB -0.625 18.356 19.000 -0.032 0.000 0.991 162 A HN 2.524 nan 8.150 nan 0.000 0.503 163 G N 0.451 109.203 108.800 -0.079 0.000 2.144 163 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 163 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 163 G C 0.492 175.307 174.900 -0.140 0.000 0.988 163 G CA 0.165 45.200 45.100 -0.108 0.000 0.659 163 G HN 1.884 nan 8.290 nan 0.000 0.522 164 c N 1.680 120.215 118.600 -0.109 0.000 2.610 164 c HA 0.514 5.084 4.570 0.000 0.000 0.382 164 c C 2.083 176.132 174.090 -0.069 0.000 1.287 164 c CA 0.452 56.723 56.329 -0.096 0.000 1.640 164 c CB -0.547 41.929 42.510 -0.056 0.000 2.335 164 c HN 0.627 nan 8.230 nan 0.000 0.577 165 Q N 3.290 123.047 119.800 -0.073 0.000 2.020 165 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 165 Q C 0.988 176.971 176.000 -0.028 0.000 0.982 165 Q CA 1.734 57.509 55.803 -0.047 0.000 0.838 165 Q CB 0.018 28.730 28.738 -0.043 0.000 0.899 165 Q HN 0.943 nan 8.270 nan 0.000 0.423 166 S N -2.806 112.882 115.700 -0.019 0.000 2.615 166 S HA 0.708 5.178 4.470 0.000 0.000 0.269 166 S C -0.088 174.512 174.600 0.000 0.000 1.161 166 S CA -0.510 57.684 58.200 -0.010 0.000 0.817 166 S CB 1.875 65.070 63.200 -0.009 0.000 1.131 166 S HN 0.548 nan 8.310 nan 0.000 0.467 167 G N 0.322 109.121 108.800 -0.001 0.000 2.443 167 G HA2 0.264 4.225 3.960 0.000 0.000 0.209 167 G HA3 0.264 4.225 3.960 0.000 0.000 0.209 167 G C 0.348 175.253 174.900 0.008 0.000 1.176 167 G CA 0.022 45.127 45.100 0.007 0.000 1.074 167 G HN 1.992 nan 8.290 nan 0.000 0.577 168 G N 0.005 108.819 108.800 0.023 0.000 3.709 168 G HA2 0.433 4.393 3.960 0.000 0.000 0.272 168 G HA3 0.433 4.393 3.960 0.000 0.000 0.272 168 G C 0.716 175.627 174.900 0.019 0.000 1.259 168 G CA 0.724 45.837 45.100 0.021 0.000 1.512 168 G HN 1.153 nan 8.290 nan 0.000 0.625 169 c N 0.960 119.566 118.600 0.009 0.000 2.563 169 c HA 0.030 4.600 4.570 0.000 0.000 0.411 169 c C 1.446 175.538 174.090 0.002 0.000 1.386 169 c CA -0.442 55.888 56.329 0.002 0.000 1.703 169 c CB 0.587 43.092 42.510 -0.009 0.000 2.596 169 c HN 0.623 nan 8.230 nan 0.000 0.605 170 D N 1.066 121.467 120.400 0.002 0.000 2.162 170 D HA 0.103 4.743 4.640 0.000 0.000 0.205 170 D C 1.146 177.443 176.300 -0.004 0.000 0.964 170 D CA 1.213 55.214 54.000 0.002 0.000 0.847 170 D CB 0.011 40.814 40.800 0.005 0.000 0.988 170 D HN 0.774 nan 8.370 nan 0.000 0.480 171 G N 0.000 108.794 108.800 -0.010 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 171 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925