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 9wga_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QSGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDA 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 0.000 176.247 176.300 -0.088 0.000 0.893 2 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 2 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 3 c N -1.354 117.178 118.600 -0.112 0.000 2.771 3 c HA 0.969 5.586 4.570 0.077 0.000 0.333 3 c C 1.057 175.098 174.090 -0.081 0.000 1.267 3 c CA 0.443 56.728 56.329 -0.074 0.000 1.721 3 c CB 1.050 43.531 42.510 -0.048 0.000 2.222 3 c HN 1.265 nan 8.230 nan 0.000 0.485 4 G N 1.506 110.268 108.800 -0.062 0.000 2.569 4 G HA2 -0.250 3.757 3.960 0.077 0.000 0.259 4 G HA3 -0.250 3.757 3.960 0.077 0.000 0.259 4 G C 0.476 175.342 174.900 -0.058 0.000 1.263 4 G CA 1.173 46.236 45.100 -0.061 0.000 0.928 4 G HN 1.656 nan 8.290 nan 0.000 0.572 5 E N -0.372 119.795 120.200 -0.054 0.000 2.204 5 E HA -0.125 4.272 4.350 0.077 0.000 0.195 5 E C 2.107 178.680 176.600 -0.045 0.000 0.990 5 E CA 2.004 58.377 56.400 -0.043 0.000 0.821 5 E CB -0.203 29.475 29.700 -0.037 0.000 0.750 5 E HN 0.602 nan 8.360 nan 0.000 0.477 6 Q N 0.023 119.786 119.800 -0.062 0.000 2.451 6 Q HA 0.158 4.544 4.340 0.077 0.000 0.206 6 Q C 1.217 177.172 176.000 -0.075 0.000 0.947 6 Q CA 1.022 56.782 55.803 -0.072 0.000 0.937 6 Q CB 0.783 29.451 28.738 -0.116 0.000 1.025 6 Q HN 0.417 nan 8.270 nan 0.000 0.511 7 G N -1.140 107.619 108.800 -0.068 0.000 4.238 7 G HA2 0.180 4.186 3.960 0.077 0.000 0.292 7 G HA3 0.180 4.186 3.960 0.077 0.000 0.292 7 G C -0.181 174.694 174.900 -0.041 0.000 1.036 7 G CA -0.075 44.990 45.100 -0.058 0.000 0.812 7 G HN 0.017 nan 8.290 nan 0.000 0.489 8 S N 0.199 115.878 115.700 -0.036 0.000 3.749 8 S HA -0.235 4.281 4.470 0.077 0.000 0.348 8 S C 1.040 175.623 174.600 -0.029 0.000 1.045 8 S CA 1.107 59.290 58.200 -0.027 0.000 1.051 8 S CB -1.952 61.236 63.200 -0.021 0.000 0.898 8 S HN 0.968 nan 8.310 nan 0.000 0.472 9 N N -1.900 116.779 118.700 -0.035 0.000 2.776 9 N HA -0.230 4.556 4.740 0.077 0.000 0.250 9 N C -0.134 175.353 175.510 -0.039 0.000 1.112 9 N CA 0.906 53.933 53.050 -0.038 0.000 0.733 9 N CB -0.771 37.697 38.487 -0.032 0.000 1.097 9 N HN 0.546 nan 8.380 nan 0.000 0.558 10 M N 1.429 121.006 119.600 -0.038 0.000 2.238 10 M HA 0.174 4.700 4.480 0.077 0.000 0.347 10 M C 0.273 176.549 176.300 -0.039 0.000 1.173 10 M CA 0.892 56.171 55.300 -0.035 0.000 1.147 10 M CB 0.606 33.187 32.600 -0.032 0.000 1.547 10 M HN 0.014 nan 8.290 nan 0.000 0.455 11 E N 1.561 121.740 120.200 -0.036 0.000 2.221 11 E HA 0.402 4.798 4.350 0.077 0.000 0.268 11 E C -1.118 175.466 176.600 -0.025 0.000 0.933 11 E CA -0.943 55.433 56.400 -0.039 0.000 0.809 11 E CB 1.423 31.092 29.700 -0.051 0.000 1.190 11 E HN 0.625 nan 8.360 nan 0.000 0.406 12 c N 2.996 121.583 118.600 -0.022 0.000 2.604 12 c HA 0.349 4.965 4.570 0.077 0.000 0.396 12 c C -1.761 172.328 174.090 -0.003 0.000 1.282 12 c CA -1.136 55.186 56.329 -0.012 0.000 2.292 12 c CB -0.593 41.907 42.510 -0.016 0.000 2.633 12 c HN 0.593 nan 8.230 nan 0.000 0.620 13 P HA 0.191 nan 4.420 nan 0.000 0.276 13 P C -0.521 176.792 177.300 0.021 0.000 1.244 13 P CA -0.061 63.046 63.100 0.012 0.000 0.801 13 P CB 0.122 31.826 31.700 0.007 0.000 1.006 14 N N 1.252 119.975 118.700 0.039 0.000 2.716 14 N HA -0.231 4.555 4.740 0.077 0.000 0.250 14 N C -0.286 175.265 175.510 0.069 0.000 1.033 14 N CA 0.431 53.512 53.050 0.052 0.000 0.727 14 N CB -1.687 36.818 38.487 0.030 0.000 0.950 14 N HN 0.517 nan 8.380 nan 0.000 0.541 15 N N -2.231 116.527 118.700 0.095 0.000 2.693 15 N HA -0.210 4.577 4.740 0.077 0.000 0.249 15 N C -0.537 175.012 175.510 0.065 0.000 1.119 15 N CA 0.720 53.841 53.050 0.119 0.000 0.717 15 N CB -0.493 38.117 38.487 0.205 0.000 1.071 15 N HN 0.277 nan 8.380 nan 0.000 0.555 16 L N 0.914 122.150 121.223 0.022 0.000 2.485 16 L HA 0.047 4.433 4.340 0.077 0.000 0.275 16 L C 0.909 177.769 176.870 -0.016 0.000 1.207 16 L CA -0.061 54.766 54.840 -0.022 0.000 0.855 16 L CB 0.380 42.401 42.059 -0.064 0.000 1.114 16 L HN 0.190 nan 8.230 nan 0.000 0.485 17 c N 2.302 120.887 118.600 -0.025 0.000 2.527 17 c HA 0.254 4.870 4.570 0.077 0.000 0.396 17 c C 0.614 174.732 174.090 0.046 0.000 1.289 17 c CA -1.175 55.155 56.329 0.002 0.000 2.047 17 c CB 0.322 42.829 42.510 -0.005 0.000 2.568 17 c HN 0.855 nan 8.230 nan 0.000 0.573 18 c N 5.140 123.760 118.600 0.034 0.000 2.265 18 c HA 0.514 5.130 4.570 0.077 0.000 0.332 18 c C 1.083 175.210 174.090 0.062 0.000 1.248 18 c CA -0.252 56.115 56.329 0.063 0.000 1.727 18 c CB -1.351 41.156 42.510 -0.005 0.000 2.348 18 c HN 1.098 nan 8.230 nan 0.000 0.519 19 S N 4.598 120.387 115.700 0.149 0.000 2.612 19 S HA 0.041 4.557 4.470 0.077 0.000 0.253 19 S C 1.148 175.668 174.600 -0.135 0.000 1.346 19 S CA 0.180 58.360 58.200 -0.034 0.000 0.976 19 S CB 0.417 63.536 63.200 -0.134 0.000 0.949 19 S HN 0.902 nan 8.310 nan 0.000 0.584 20 Q N -0.436 119.167 119.800 -0.328 0.000 2.364 20 Q HA -0.101 4.286 4.340 0.077 0.000 0.207 20 Q C 1.027 176.777 176.000 -0.417 0.000 0.970 20 Q CA 1.378 56.930 55.803 -0.419 0.000 0.888 20 Q CB -0.715 27.697 28.738 -0.543 0.000 0.951 20 Q HN 0.897 nan 8.270 nan 0.000 0.469 21 Y N 0.281 120.583 120.300 0.002 0.000 2.511 21 Y HA 0.284 4.881 4.550 0.078 0.000 0.279 21 Y C 1.351 177.171 175.900 -0.132 0.000 1.157 21 Y CA -0.059 58.065 58.100 0.039 0.000 1.300 21 Y CB 0.803 39.400 38.460 0.228 0.000 1.052 21 Y HN 0.322 nan 8.280 nan 0.000 0.529 22 G N -0.440 108.312 108.800 -0.081 0.000 2.130 22 G HA2 -0.276 3.730 3.960 0.077 0.000 0.216 22 G HA3 -0.276 3.730 3.960 0.077 0.000 0.216 22 G C -0.652 173.970 174.900 -0.463 0.000 0.999 22 G CA -0.512 44.434 45.100 -0.257 0.000 0.686 22 G HN 0.311 nan 8.290 nan 0.000 0.515 23 Y N -0.728 119.657 120.300 0.143 0.000 2.446 23 Y HA 0.629 5.225 4.550 0.078 0.000 0.338 23 Y C 0.967 177.022 175.900 0.258 0.000 1.055 23 Y CA -1.215 57.002 58.100 0.195 0.000 1.101 23 Y CB 1.454 40.075 38.460 0.268 0.000 1.221 23 Y HN 0.222 nan 8.280 nan 0.000 0.460 24 c N 2.289 121.049 118.600 0.267 0.000 2.369 24 c HA 0.877 5.494 4.570 0.077 0.000 0.358 24 c C 0.883 174.786 174.090 -0.312 0.000 1.274 24 c CA -0.032 56.322 56.329 0.042 0.000 1.935 24 c CB -0.410 42.096 42.510 -0.007 0.000 2.431 24 c HN 1.054 nan 8.230 nan 0.000 0.545 25 G N 2.654 111.002 108.800 -0.752 0.000 2.500 25 G HA2 0.635 4.641 3.960 0.077 0.000 0.299 25 G HA3 0.635 4.641 3.960 0.077 0.000 0.299 25 G C -1.889 172.558 174.900 -0.754 0.000 1.242 25 G CA -0.362 44.006 45.100 -1.220 0.000 0.859 25 G HN 0.504 nan 8.290 nan 0.000 0.481 26 M N -0.344 118.910 119.600 -0.576 0.000 2.470 26 M HA 0.757 5.283 4.480 0.077 0.000 0.285 26 M C -0.072 176.257 176.300 0.049 0.000 1.213 26 M CA 0.542 55.764 55.300 -0.131 0.000 0.901 26 M CB 1.648 34.218 32.600 -0.051 0.000 1.718 26 M HN 2.460 nan 8.290 nan 0.000 0.469 27 G N 1.529 110.391 108.800 0.104 0.000 2.354 27 G HA2 0.246 4.252 3.960 0.077 0.000 0.582 27 G HA3 0.246 4.252 3.960 0.077 0.000 0.582 27 G C 0.157 174.954 174.900 -0.173 0.000 1.316 27 G CA -0.193 44.991 45.100 0.141 0.000 0.995 27 G HN 1.295 nan 8.290 nan 0.000 0.573 28 G N -0.908 107.781 108.800 -0.185 0.000 2.471 28 G HA2 0.051 4.058 3.960 0.077 0.000 0.219 28 G HA3 0.051 4.058 3.960 0.077 0.000 0.219 28 G C 1.085 175.777 174.900 -0.347 0.000 1.125 28 G CA 1.833 46.620 45.100 -0.521 0.000 0.775 28 G HN 0.614 nan 8.290 nan 0.000 0.548 29 D N -0.776 119.519 120.400 -0.175 0.000 2.269 29 D HA 0.001 4.687 4.640 0.077 0.000 0.208 29 D C 1.425 177.469 176.300 -0.427 0.000 0.963 29 D CA 0.752 54.586 54.000 -0.276 0.000 0.864 29 D CB 0.082 40.673 40.800 -0.349 0.000 0.936 29 D HN 0.503 nan 8.370 nan 0.000 0.505 30 Y N -1.470 118.691 120.300 -0.232 0.000 2.638 30 Y HA 0.145 4.742 4.550 0.079 0.000 0.275 30 Y C 2.250 177.963 175.900 -0.311 0.000 1.122 30 Y CA -0.073 57.909 58.100 -0.197 0.000 1.266 30 Y CB -0.018 38.372 38.460 -0.117 0.000 1.317 30 Y HN -0.032 nan 8.280 nan 0.000 0.501 31 c N 0.066 118.441 118.600 -0.376 0.000 2.634 31 c HA 0.368 4.984 4.570 0.077 0.000 0.268 31 c C 2.061 175.704 174.090 -0.746 0.000 1.322 31 c CA 0.241 56.179 56.329 -0.651 0.000 1.737 31 c CB -1.272 40.666 42.510 -0.953 0.000 1.976 31 c HN 0.568 nan 8.230 nan 0.000 0.547 32 G N 0.450 108.792 108.800 -0.763 0.000 2.441 32 G HA2 0.120 4.126 3.960 0.077 0.000 0.258 32 G HA3 0.120 4.126 3.960 0.077 0.000 0.258 32 G C 0.093 174.893 174.900 -0.167 0.000 1.487 32 G CA -0.345 44.536 45.100 -0.365 0.000 1.058 32 G HN 0.405 nan 8.290 nan 0.000 0.552 33 K N 0.542 120.890 120.400 -0.086 0.000 2.504 33 K HA 0.163 4.529 4.320 0.077 0.000 0.278 33 K C 1.152 177.679 176.600 -0.122 0.000 1.025 33 K CA 1.165 57.413 56.287 -0.066 0.000 1.093 33 K CB -0.243 32.233 32.500 -0.040 0.000 0.873 33 K HN 1.315 nan 8.250 nan 0.000 0.483 34 G N 3.044 111.779 108.800 -0.108 0.000 2.176 34 G HA2 -0.314 3.692 3.960 0.077 0.000 0.253 34 G HA3 -0.314 3.692 3.960 0.077 0.000 0.253 34 G C 0.465 175.281 174.900 -0.140 0.000 0.979 34 G CA 0.100 45.114 45.100 -0.144 0.000 0.641 34 G HN 0.859 nan 8.290 nan 0.000 0.530 35 c N 1.112 119.639 118.600 -0.121 0.000 2.465 35 c HA 0.353 4.969 4.570 0.077 0.000 0.402 35 c C 2.061 176.108 174.090 -0.072 0.000 1.448 35 c CA 1.304 57.574 56.329 -0.098 0.000 1.589 35 c CB 0.083 42.535 42.510 -0.097 0.000 2.535 35 c HN 0.651 nan 8.230 nan 0.000 0.600 36 Q N 3.192 122.953 119.800 -0.064 0.000 2.200 36 Q HA 0.139 4.525 4.340 0.077 0.000 0.197 36 Q C 0.626 176.591 176.000 -0.059 0.000 0.953 36 Q CA 1.092 56.858 55.803 -0.060 0.000 0.851 36 Q CB 0.153 28.853 28.738 -0.063 0.000 0.938 36 Q HN 0.977 nan 8.270 nan 0.000 0.488 37 N N -2.133 116.533 118.700 -0.058 0.000 3.179 37 N HA 0.454 5.240 4.740 0.077 0.000 0.250 37 N C -0.357 175.112 175.510 -0.068 0.000 1.507 37 N CA -0.371 52.628 53.050 -0.086 0.000 0.883 37 N CB 1.485 39.911 38.487 -0.102 0.000 1.435 37 N HN 0.152 nan 8.380 nan 0.000 0.532 38 G N -0.449 108.292 108.800 -0.099 0.000 2.660 38 G HA2 0.101 4.107 3.960 0.077 0.000 0.215 38 G HA3 0.101 4.107 3.960 0.077 0.000 0.215 38 G C 0.003 174.959 174.900 0.094 0.000 1.345 38 G CA -0.110 44.985 45.100 -0.009 0.000 0.877 38 G HN 1.302 nan 8.290 nan 0.000 0.549 39 A N -0.507 122.394 122.820 0.135 0.000 2.863 39 A HA 0.425 4.792 4.320 0.077 0.000 0.246 39 A C 1.290 178.972 177.584 0.162 0.000 1.772 39 A CA 1.024 53.156 52.037 0.159 0.000 1.456 39 A CB -1.519 17.572 19.000 0.153 0.000 0.930 39 A HN 1.655 nan 8.150 nan 0.000 0.630 40 c N -0.113 118.553 118.600 0.109 0.000 2.611 40 c HA -0.044 4.572 4.570 0.077 0.000 0.416 40 c C 1.462 175.704 174.090 0.253 0.000 1.366 40 c CA -0.364 56.020 56.329 0.091 0.000 1.761 40 c CB -0.979 41.559 42.510 0.047 0.000 2.619 40 c HN 0.836 nan 8.230 nan 0.000 0.606 41 W N 1.546 122.861 121.300 0.025 0.000 2.350 41 W HA -0.019 4.684 4.660 0.072 0.000 0.289 41 W C 1.319 177.852 176.519 0.023 0.000 1.215 41 W CA 0.924 58.282 57.345 0.022 0.000 1.236 41 W CB -1.124 28.350 29.460 0.024 0.000 1.130 41 W HN 0.517 nan 8.180 nan 0.000 0.541 42 T N 1.127 115.832 114.554 0.252 0.000 2.853 42 T HA 0.294 4.691 4.350 0.077 0.000 0.317 42 T C 0.184 174.966 174.700 0.136 0.000 1.059 42 T CA -0.398 61.800 62.100 0.164 0.000 0.954 42 T CB 0.840 69.786 68.868 0.130 0.000 0.994 42 T HN -0.285 nan 8.240 nan 0.000 0.479 43 S N 4.112 119.901 115.700 0.149 0.000 2.561 43 S HA 0.042 4.558 4.470 0.077 0.000 0.294 43 S C 0.867 175.538 174.600 0.119 0.000 1.294 43 S CA -0.146 58.134 58.200 0.134 0.000 1.055 43 S CB 0.384 63.688 63.200 0.173 0.000 0.819 43 S HN 0.474 nan 8.310 nan 0.000 0.503 44 K N 2.191 122.628 120.400 0.062 0.000 2.168 44 K HA 0.276 4.642 4.320 0.077 0.000 0.258 44 K C 0.237 176.824 176.600 -0.022 0.000 1.010 44 K CA -0.612 55.682 56.287 0.012 0.000 0.929 44 K CB 0.391 32.883 32.500 -0.013 0.000 0.998 44 K HN 0.447 nan 8.250 nan 0.000 0.479 45 R N 0.406 120.860 120.500 -0.076 0.000 2.532 45 R HA 0.414 4.800 4.340 0.077 0.000 0.272 45 R C 0.335 176.592 176.300 -0.072 0.000 1.032 45 R CA -0.398 55.618 56.100 -0.141 0.000 1.089 45 R CB 0.599 30.801 30.300 -0.164 0.000 1.098 45 R HN 0.988 nan 8.270 nan 0.000 0.526 46 c N -3.157 115.405 118.600 -0.063 0.000 3.272 46 c HA 0.784 5.400 4.570 0.077 0.000 0.363 46 c C 0.954 175.038 174.090 -0.011 0.000 1.514 46 c CA -0.279 56.036 56.329 -0.022 0.000 1.185 46 c CB 0.629 43.141 42.510 0.004 0.000 1.716 46 c HN 1.030 nan 8.230 nan 0.000 0.440 47 G N 1.326 110.126 108.800 -0.000 0.000 2.578 47 G HA2 -0.188 3.818 3.960 0.077 0.000 0.313 47 G HA3 -0.188 3.818 3.960 0.077 0.000 0.313 47 G C 1.020 175.918 174.900 -0.004 0.000 1.324 47 G CA 1.287 46.389 45.100 0.003 0.000 0.955 47 G HN 2.014 nan 8.290 nan 0.000 0.541 48 S N -0.563 115.136 115.700 -0.003 0.000 2.408 48 S HA -0.309 4.207 4.470 0.077 0.000 0.241 48 S C 2.304 176.902 174.600 -0.003 0.000 1.080 48 S CA 2.693 60.891 58.200 -0.004 0.000 1.109 48 S CB -0.368 62.828 63.200 -0.005 0.000 0.966 48 S HN 0.671 nan 8.310 nan 0.000 0.449 49 Q N 0.047 119.845 119.800 -0.004 0.000 2.436 49 Q HA 0.309 4.695 4.340 0.077 0.000 0.209 49 Q C 0.741 176.729 176.000 -0.020 0.000 0.965 49 Q CA 0.999 56.798 55.803 -0.007 0.000 0.910 49 Q CB 0.033 28.768 28.738 -0.005 0.000 0.980 49 Q HN 0.542 nan 8.270 nan 0.000 0.491 50 A N -0.993 121.813 122.820 -0.022 0.000 3.415 50 A HA 0.575 4.941 4.320 0.077 0.000 0.244 50 A C 0.730 178.303 177.584 -0.018 0.000 0.988 50 A CA -0.110 51.912 52.037 -0.025 0.000 0.991 50 A CB -0.458 18.519 19.000 -0.039 0.000 1.240 50 A HN 0.223 nan 8.150 nan 0.000 0.541 51 G N -0.391 108.401 108.800 -0.012 0.000 2.212 51 G HA2 0.067 4.073 3.960 0.077 0.000 0.267 51 G HA3 0.067 4.073 3.960 0.077 0.000 0.267 51 G C 1.672 176.567 174.900 -0.009 0.000 1.002 51 G CA 1.512 46.606 45.100 -0.010 0.000 0.729 51 G HN 2.508 nan 8.290 nan 0.000 0.517 52 G N -1.956 106.839 108.800 -0.009 0.000 2.179 52 G HA2 0.242 4.248 3.960 0.077 0.000 0.220 52 G HA3 0.242 4.248 3.960 0.077 0.000 0.220 52 G C 0.810 175.706 174.900 -0.008 0.000 0.990 52 G CA 0.998 46.094 45.100 -0.007 0.000 0.646 52 G HN 2.250 nan 8.290 nan 0.000 0.517 53 A N 0.480 123.293 122.820 -0.012 0.000 2.567 53 A HA 0.513 4.880 4.320 0.077 0.000 0.240 53 A C 0.838 178.414 177.584 -0.012 0.000 1.053 53 A CA 1.773 53.801 52.037 -0.015 0.000 0.755 53 A CB 0.160 19.148 19.000 -0.021 0.000 0.978 53 A HN 0.893 nan 8.150 nan 0.000 0.507 54 T N 2.023 116.568 114.554 -0.014 0.000 2.913 54 T HA 0.365 4.761 4.350 0.077 0.000 0.287 54 T C 0.118 174.802 174.700 -0.026 0.000 1.008 54 T CA -0.239 61.854 62.100 -0.012 0.000 1.067 54 T CB 0.065 68.926 68.868 -0.011 0.000 0.996 54 T HN 0.753 nan 8.240 nan 0.000 0.513 55 c N 6.026 124.610 118.600 -0.027 0.000 2.452 55 c HA 0.491 5.107 4.570 0.077 0.000 0.379 55 c C -1.778 172.243 174.090 -0.115 0.000 1.275 55 c CA -1.263 55.029 56.329 -0.062 0.000 2.056 55 c CB 0.112 42.597 42.510 -0.041 0.000 2.506 55 c HN 0.678 nan 8.230 nan 0.000 0.560 56 P HA 0.254 nan 4.420 nan 0.000 0.276 56 P C -0.241 176.837 177.300 -0.369 0.000 1.252 56 P CA 0.032 63.008 63.100 -0.207 0.000 0.802 56 P CB 0.256 31.841 31.700 -0.192 0.000 1.035 57 N N -0.265 118.274 118.700 -0.269 0.000 2.741 57 N HA -0.215 4.571 4.740 0.077 0.000 0.251 57 N C -0.250 175.204 175.510 -0.093 0.000 1.112 57 N CA 0.895 53.800 53.050 -0.242 0.000 0.750 57 N CB -2.123 36.121 38.487 -0.405 0.000 1.119 57 N HN 0.484 nan 8.380 nan 0.000 0.561 58 N N -1.771 116.894 118.700 -0.058 0.000 2.776 58 N HA -0.211 4.576 4.740 0.077 0.000 0.250 58 N C -0.784 174.823 175.510 0.163 0.000 1.112 58 N CA 1.118 54.219 53.050 0.085 0.000 0.733 58 N CB -1.625 36.962 38.487 0.166 0.000 1.097 58 N HN 0.705 nan 8.380 nan 0.000 0.558 59 H N -0.565 118.385 119.070 -0.199 0.000 2.771 59 H HA 0.183 4.783 4.556 0.073 0.000 0.364 59 H C 0.570 175.791 175.328 -0.178 0.000 1.133 59 H CA -0.218 55.512 56.048 -0.529 0.000 1.423 59 H CB 0.808 30.209 29.762 -0.600 0.000 1.425 59 H HN 0.139 nan 8.280 nan 0.000 0.606 60 c N 2.205 120.807 118.600 0.004 0.000 2.536 60 c HA 0.086 4.702 4.570 0.077 0.000 0.396 60 c C 0.835 175.019 174.090 0.156 0.000 1.279 60 c CA -0.660 55.761 56.329 0.155 0.000 2.148 60 c CB -0.202 42.470 42.510 0.270 0.000 2.584 60 c HN 0.754 nan 8.230 nan 0.000 0.579 61 c N 5.446 124.138 118.600 0.153 0.000 2.256 61 c HA 0.483 5.100 4.570 0.077 0.000 0.333 61 c C 1.100 175.298 174.090 0.180 0.000 1.183 61 c CA -0.303 56.124 56.329 0.164 0.000 1.692 61 c CB -1.698 40.867 42.510 0.091 0.000 2.274 61 c HN 1.079 nan 8.230 nan 0.000 0.509 62 S N 4.476 120.340 115.700 0.273 0.000 2.598 62 S HA 0.032 4.548 4.470 0.077 0.000 0.256 62 S C 1.284 175.916 174.600 0.055 0.000 1.350 62 S CA 0.421 58.699 58.200 0.129 0.000 0.984 62 S CB 0.528 63.748 63.200 0.034 0.000 0.930 62 S HN 0.900 nan 8.310 nan 0.000 0.577 63 Q N -0.062 119.688 119.800 -0.082 0.000 2.291 63 Q HA -0.144 4.242 4.340 0.077 0.000 0.206 63 Q C 0.912 176.724 176.000 -0.313 0.000 0.976 63 Q CA 1.531 57.190 55.803 -0.240 0.000 0.875 63 Q CB -0.670 27.847 28.738 -0.369 0.000 0.927 63 Q HN 0.905 nan 8.270 nan 0.000 0.450 64 Y N 0.678 121.024 120.300 0.077 0.000 2.471 64 Y HA 0.276 4.871 4.550 0.074 0.000 0.286 64 Y C 1.298 177.313 175.900 0.192 0.000 1.188 64 Y CA 0.249 58.439 58.100 0.151 0.000 1.286 64 Y CB 0.541 39.117 38.460 0.193 0.000 1.072 64 Y HN 0.337 nan 8.280 nan 0.000 0.517 65 G N 0.505 109.427 108.800 0.204 0.000 2.198 65 G HA2 -0.248 3.759 3.960 0.077 0.000 0.257 65 G HA3 -0.248 3.759 3.960 0.077 0.000 0.257 65 G C -0.285 174.579 174.900 -0.061 0.000 1.042 65 G CA -0.185 44.953 45.100 0.063 0.000 0.791 65 G HN 0.492 nan 8.290 nan 0.000 0.502 66 H N -1.303 117.886 119.070 0.197 0.000 2.573 66 H HA 0.507 5.108 4.556 0.075 0.000 0.351 66 H C -0.002 175.484 175.328 0.264 0.000 1.163 66 H CA -0.136 56.050 56.048 0.231 0.000 1.205 66 H CB 1.779 31.742 29.762 0.336 0.000 1.605 66 H HN 0.243 nan 8.280 nan 0.000 0.525 67 c N 1.975 120.710 118.600 0.224 0.000 2.330 67 c HA 0.723 5.339 4.570 0.077 0.000 0.344 67 c C 1.038 174.941 174.090 -0.313 0.000 1.273 67 c CA -0.103 56.259 56.329 0.054 0.000 1.879 67 c CB 0.271 42.806 42.510 0.042 0.000 2.376 67 c HN 0.984 nan 8.230 nan 0.000 0.534 68 G N 1.512 109.950 108.800 -0.602 0.000 2.427 68 G HA2 0.635 4.641 3.960 0.077 0.000 0.306 68 G HA3 0.635 4.641 3.960 0.077 0.000 0.306 68 G C -1.877 172.527 174.900 -0.827 0.000 1.280 68 G CA -0.285 44.097 45.100 -1.197 0.000 0.837 68 G HN 0.345 nan 8.290 nan 0.000 0.482 69 F N -0.128 119.535 119.950 -0.477 0.000 2.631 69 F HA 0.884 5.406 4.527 -0.008 0.000 0.328 69 F C 0.851 176.703 175.800 0.087 0.000 1.067 69 F CA -0.025 57.900 58.000 -0.126 0.000 0.969 69 F CB 1.783 40.687 39.000 -0.160 0.000 1.332 69 F HN 1.681 nan 8.300 nan 0.000 0.490 70 G N 0.178 109.177 108.800 0.333 0.000 2.655 70 G HA2 0.298 4.304 3.960 0.077 0.000 0.680 70 G HA3 0.298 4.304 3.960 0.077 0.000 0.680 70 G C 0.498 175.522 174.900 0.207 0.000 1.302 70 G CA -0.114 45.118 45.100 0.220 0.000 0.872 70 G HN 1.241 nan 8.290 nan 0.000 0.540 71 A N -0.500 122.392 122.820 0.120 0.000 1.884 71 A HA -0.082 4.285 4.320 0.077 0.000 0.219 71 A C 2.115 179.728 177.584 0.049 0.000 1.197 71 A CA 2.766 54.847 52.037 0.073 0.000 0.637 71 A CB -0.678 18.347 19.000 0.043 0.000 0.827 71 A HN 1.119 nan 8.150 nan 0.000 0.450 72 E N -1.477 118.730 120.200 0.012 0.000 2.267 72 E HA -0.162 4.234 4.350 0.077 0.000 0.197 72 E C 1.446 177.847 176.600 -0.332 0.000 0.998 72 E CA 1.589 57.891 56.400 -0.163 0.000 0.830 72 E CB -0.330 29.212 29.700 -0.262 0.000 0.751 72 E HN 0.871 nan 8.360 nan 0.000 0.491 73 Y N -2.218 118.136 120.300 0.091 0.000 2.559 73 Y HA 0.110 4.713 4.550 0.088 0.000 0.279 73 Y C 1.928 177.888 175.900 0.100 0.000 1.117 73 Y CA 0.206 58.364 58.100 0.098 0.000 1.263 73 Y CB 0.174 38.687 38.460 0.088 0.000 1.230 73 Y HN 0.039 nan 8.280 nan 0.000 0.528 74 c N -0.124 118.633 118.600 0.261 0.000 2.673 74 c HA 0.374 4.990 4.570 0.077 0.000 0.264 74 c C 2.018 176.171 174.090 0.106 0.000 1.304 74 c CA 0.145 56.588 56.329 0.189 0.000 1.727 74 c CB -1.315 41.316 42.510 0.202 0.000 1.932 74 c HN 0.569 nan 8.230 nan 0.000 0.563 75 G N 0.649 109.496 108.800 0.078 0.000 2.679 75 G HA2 0.452 4.458 3.960 0.077 0.000 0.202 75 G HA3 0.452 4.458 3.960 0.077 0.000 0.202 75 G C 0.261 175.175 174.900 0.023 0.000 1.566 75 G CA 0.402 45.526 45.100 0.041 0.000 1.074 75 G HN 0.567 nan 8.290 nan 0.000 0.564 76 A N -1.609 121.215 122.820 0.006 0.000 2.546 76 A HA 0.481 4.847 4.320 0.077 0.000 0.243 76 A C 1.567 179.132 177.584 -0.031 0.000 1.063 76 A CA 1.343 53.374 52.037 -0.008 0.000 0.757 76 A CB -0.604 18.388 19.000 -0.013 0.000 0.991 76 A HN 2.468 nan 8.150 nan 0.000 0.503 77 G N 0.510 109.289 108.800 -0.034 0.000 2.179 77 G HA2 -0.265 3.741 3.960 0.077 0.000 0.260 77 G HA3 -0.265 3.741 3.960 0.077 0.000 0.260 77 G C 0.841 175.719 174.900 -0.035 0.000 0.977 77 G CA 0.438 45.502 45.100 -0.059 0.000 0.641 77 G HN 2.026 nan 8.290 nan 0.000 0.533 78 c N 1.412 120.012 118.600 0.000 0.000 2.334 78 c HA 0.353 4.969 4.570 0.077 0.000 0.395 78 c C 1.933 176.044 174.090 0.035 0.000 1.507 78 c CA 1.408 57.759 56.329 0.037 0.000 1.494 78 c CB -0.142 42.409 42.510 0.069 0.000 2.509 78 c HN 0.657 nan 8.230 nan 0.000 0.599 79 Q N 3.911 123.736 119.800 0.041 0.000 2.378 79 Q HA 0.332 4.718 4.340 0.077 0.000 0.216 79 Q C 0.753 176.779 176.000 0.043 0.000 0.892 79 Q CA 0.590 56.413 55.803 0.032 0.000 0.931 79 Q CB 0.544 29.293 28.738 0.019 0.000 1.086 79 Q HN 0.927 nan 8.270 nan 0.000 0.528 80 G N -0.758 108.078 108.800 0.061 0.000 2.646 80 G HA2 0.540 4.546 3.960 0.077 0.000 0.291 80 G HA3 0.540 4.546 3.960 0.077 0.000 0.291 80 G C -0.672 174.276 174.900 0.080 0.000 1.445 80 G CA -0.152 44.983 45.100 0.059 0.000 0.814 80 G HN 0.293 nan 8.290 nan 0.000 0.495 81 G N -0.007 108.837 108.800 0.074 0.000 2.610 81 G HA2 0.133 4.139 3.960 0.077 0.000 0.304 81 G HA3 0.133 4.139 3.960 0.077 0.000 0.304 81 G C -2.446 172.522 174.900 0.113 0.000 1.309 81 G CA -0.054 45.109 45.100 0.106 0.000 0.906 81 G HN 1.061 nan 8.290 nan 0.000 0.521 82 P HA 0.339 nan 4.420 nan 0.000 0.225 82 P C 0.601 177.971 177.300 0.117 0.000 1.768 82 P CA -0.196 62.972 63.100 0.115 0.000 0.943 82 P CB -0.645 31.132 31.700 0.127 0.000 1.936 83 c N 1.399 120.063 118.600 0.106 0.000 2.665 83 c HA 0.057 4.673 4.570 0.077 0.000 0.416 83 c C 2.431 176.563 174.090 0.070 0.000 1.305 83 c CA -0.074 56.313 56.329 0.096 0.000 1.903 83 c CB -0.459 42.100 42.510 0.081 0.000 2.704 83 c HN 0.483 nan 8.230 nan 0.000 0.629 84 R N 1.325 121.862 120.500 0.063 0.000 2.189 84 R HA 0.006 4.393 4.340 0.077 0.000 0.223 84 R C 0.785 177.103 176.300 0.029 0.000 1.092 84 R CA 0.946 57.070 56.100 0.040 0.000 0.989 84 R CB -0.093 30.229 30.300 0.036 0.000 0.876 84 R HN 0.789 nan 8.270 nan 0.000 0.457 85 A N 1.586 124.428 122.820 0.036 0.000 2.310 85 A HA 0.185 4.551 4.320 0.077 0.000 0.299 85 A C -0.715 176.900 177.584 0.053 0.000 1.147 85 A CA -0.848 51.209 52.037 0.033 0.000 0.818 85 A CB 0.519 19.546 19.000 0.044 0.000 1.096 85 A HN 0.050 nan 8.150 nan 0.000 0.495 86 D N 1.227 121.647 120.400 0.033 0.000 2.472 86 D HA 0.148 4.834 4.640 0.077 0.000 0.237 86 D C -0.091 176.349 176.300 0.233 0.000 1.141 86 D CA 1.049 55.099 54.000 0.083 0.000 0.875 86 D CB 0.654 41.344 40.800 -0.183 0.000 1.192 86 D HN 0.368 nan 8.370 nan 0.000 0.450 87 I N 1.724 122.483 120.570 0.315 0.000 2.378 87 I HA 0.174 4.390 4.170 0.077 0.000 0.291 87 I C 0.685 176.993 176.117 0.317 0.000 0.992 87 I CA -0.751 60.698 61.300 0.249 0.000 1.154 87 I CB 1.368 39.452 38.000 0.139 0.000 1.315 87 I HN -0.047 nan 8.210 nan 0.000 0.448 88 K N 4.977 125.476 120.400 0.165 0.000 2.144 88 K HA 0.684 5.050 4.320 0.077 0.000 0.270 88 K C -0.658 175.883 176.600 -0.098 0.000 1.005 88 K CA -0.319 55.912 56.287 -0.094 0.000 0.932 88 K CB 1.521 33.988 32.500 -0.055 0.000 1.021 88 K HN 0.842 nan 8.250 nan 0.000 0.462 89 c N -1.247 117.238 118.600 -0.192 0.000 3.259 89 c HA 0.866 5.482 4.570 0.077 0.000 0.344 89 c C 0.377 174.386 174.090 -0.135 0.000 1.401 89 c CA -0.196 56.064 56.329 -0.115 0.000 1.219 89 c CB 0.281 42.748 42.510 -0.070 0.000 1.521 89 c HN 1.049 nan 8.230 nan 0.000 0.455 90 G N 1.228 109.971 108.800 -0.094 0.000 2.568 90 G HA2 0.089 4.095 3.960 0.077 0.000 0.222 90 G HA3 0.089 4.095 3.960 0.077 0.000 0.222 90 G C 0.835 175.688 174.900 -0.078 0.000 1.321 90 G CA 0.803 45.850 45.100 -0.089 0.000 0.893 90 G HN 2.541 nan 8.290 nan 0.000 0.569 91 S N -0.836 114.820 115.700 -0.074 0.000 2.374 91 S HA -0.227 4.289 4.470 0.077 0.000 0.227 91 S C 2.050 176.619 174.600 -0.052 0.000 1.037 91 S CA 2.405 60.571 58.200 -0.056 0.000 1.024 91 S CB -0.464 62.706 63.200 -0.050 0.000 0.861 91 S HN 0.855 nan 8.310 nan 0.000 0.456 92 Q N 1.464 121.224 119.800 -0.066 0.000 2.439 92 Q HA 0.144 4.530 4.340 0.077 0.000 0.211 92 Q C 0.493 176.456 176.000 -0.061 0.000 0.978 92 Q CA 1.091 56.858 55.803 -0.060 0.000 0.897 92 Q CB -0.143 28.546 28.738 -0.083 0.000 0.956 92 Q HN 0.602 nan 8.270 nan 0.000 0.483 93 S N -0.823 114.837 115.700 -0.066 0.000 2.569 93 S HA 0.429 4.945 4.470 0.077 0.000 0.215 93 S C 0.152 174.727 174.600 -0.041 0.000 1.096 93 S CA -0.285 57.884 58.200 -0.052 0.000 1.183 93 S CB 1.010 64.171 63.200 -0.064 0.000 1.324 93 S HN 0.407 nan 8.310 nan 0.000 0.421 94 G N 1.262 110.042 108.800 -0.035 0.000 2.338 94 G HA2 -0.031 3.975 3.960 0.077 0.000 0.296 94 G HA3 -0.031 3.975 3.960 0.077 0.000 0.296 94 G C 1.065 175.943 174.900 -0.035 0.000 1.040 94 G CA 0.277 45.359 45.100 -0.030 0.000 1.004 94 G HN 1.688 nan 8.290 nan 0.000 0.509 95 G N -1.044 107.730 108.800 -0.043 0.000 2.233 95 G HA2 -0.360 3.646 3.960 0.077 0.000 0.270 95 G HA3 -0.360 3.646 3.960 0.077 0.000 0.270 95 G C 0.644 175.513 174.900 -0.051 0.000 1.011 95 G CA 1.100 46.170 45.100 -0.049 0.000 0.762 95 G HN 1.006 nan 8.290 nan 0.000 0.511 96 K N -0.820 119.551 120.400 -0.048 0.000 2.518 96 K HA 0.218 4.584 4.320 0.077 0.000 0.276 96 K C 0.446 177.015 176.600 -0.050 0.000 0.974 96 K CA -0.212 56.049 56.287 -0.044 0.000 0.986 96 K CB 0.597 33.075 32.500 -0.037 0.000 0.901 96 K HN 0.094 nan 8.250 nan 0.000 0.497 97 L N 2.373 123.568 121.223 -0.047 0.000 2.343 97 L HA 0.197 4.583 4.340 0.077 0.000 0.275 97 L C 0.033 176.883 176.870 -0.033 0.000 1.056 97 L CA -0.439 54.370 54.840 -0.053 0.000 0.804 97 L CB 1.160 43.181 42.059 -0.063 0.000 1.203 97 L HN 0.731 nan 8.230 nan 0.000 0.440 98 c N 3.327 121.912 118.600 -0.025 0.000 2.604 98 c HA 0.419 5.035 4.570 0.077 0.000 0.396 98 c C -1.845 172.242 174.090 -0.006 0.000 1.282 98 c CA -0.701 55.624 56.329 -0.007 0.000 2.292 98 c CB 0.412 42.923 42.510 0.002 0.000 2.633 98 c HN 0.632 nan 8.230 nan 0.000 0.620 99 P HA 0.234 nan 4.420 nan 0.000 0.277 99 P C -0.086 177.219 177.300 0.009 0.000 1.240 99 P CA -0.053 63.050 63.100 0.005 0.000 0.798 99 P CB 0.294 32.001 31.700 0.011 0.000 0.979 100 N N 2.106 120.813 118.700 0.012 0.000 2.747 100 N HA -0.230 4.556 4.740 0.077 0.000 0.249 100 N C -0.283 175.243 175.510 0.027 0.000 1.107 100 N CA 0.494 53.554 53.050 0.016 0.000 0.707 100 N CB -1.157 37.338 38.487 0.012 0.000 1.054 100 N HN 0.593 nan 8.380 nan 0.000 0.555 101 N N -2.200 116.526 118.700 0.042 0.000 2.936 101 N HA -0.199 4.588 4.740 0.077 0.000 0.236 101 N C -0.057 175.487 175.510 0.057 0.000 0.930 101 N CA 0.985 54.083 53.050 0.081 0.000 0.966 101 N CB -1.023 37.522 38.487 0.096 0.000 1.090 101 N HN 0.305 nan 8.380 nan 0.000 0.592 102 L N 1.033 122.268 121.223 0.020 0.000 2.492 102 L HA -0.020 4.367 4.340 0.077 0.000 0.280 102 L C 1.089 177.971 176.870 0.020 0.000 1.240 102 L CA 0.478 55.316 54.840 -0.003 0.000 0.831 102 L CB 0.212 42.248 42.059 -0.038 0.000 1.100 102 L HN 0.178 nan 8.230 nan 0.000 0.505 103 c N 0.886 119.501 118.600 0.026 0.000 2.536 103 c HA 0.241 4.857 4.570 0.077 0.000 0.396 103 c C 0.514 174.670 174.090 0.109 0.000 1.279 103 c CA -1.141 55.236 56.329 0.080 0.000 2.148 103 c CB 0.269 42.861 42.510 0.136 0.000 2.584 103 c HN 0.846 nan 8.230 nan 0.000 0.579 104 c N 5.116 123.765 118.600 0.081 0.000 2.203 104 c HA 0.518 5.135 4.570 0.077 0.000 0.325 104 c C 0.989 175.116 174.090 0.061 0.000 1.156 104 c CA -0.417 55.954 56.329 0.070 0.000 1.597 104 c CB -1.600 40.904 42.510 -0.010 0.000 2.148 104 c HN 1.086 nan 8.230 nan 0.000 0.472 105 S N 4.137 119.931 115.700 0.157 0.000 2.580 105 S HA -0.021 4.495 4.470 0.077 0.000 0.261 105 S C 1.172 175.625 174.600 -0.245 0.000 1.366 105 S CA 0.225 58.411 58.200 -0.023 0.000 0.996 105 S CB 0.467 63.639 63.200 -0.046 0.000 0.902 105 S HN 0.922 nan 8.310 nan 0.000 0.566 106 Q N 0.351 119.824 119.800 -0.545 0.000 2.197 106 Q HA -0.140 4.247 4.340 0.077 0.000 0.207 106 Q C 1.180 176.674 176.000 -0.843 0.000 0.984 106 Q CA 1.995 57.305 55.803 -0.822 0.000 0.869 106 Q CB -0.206 27.802 28.738 -1.217 0.000 0.906 106 Q HN 0.937 nan 8.270 nan 0.000 0.426 107 W N -0.894 120.410 121.300 0.006 0.000 3.047 107 W HA 0.280 4.985 4.660 0.075 0.000 0.250 107 W C 1.149 177.600 176.519 -0.114 0.000 1.314 107 W CA 0.068 57.432 57.345 0.032 0.000 1.540 107 W CB 0.209 29.762 29.460 0.154 0.000 1.127 107 W HN 0.255 nan 8.180 nan 0.000 0.679 108 G N -0.263 108.451 108.800 -0.144 0.000 2.140 108 G HA2 -0.251 3.755 3.960 0.077 0.000 0.211 108 G HA3 -0.251 3.755 3.960 0.077 0.000 0.211 108 G C -0.601 173.782 174.900 -0.862 0.000 1.013 108 G CA -0.713 44.137 45.100 -0.417 0.000 0.705 108 G HN 0.126 nan 8.290 nan 0.000 0.508 109 F N -0.533 119.531 119.950 0.189 0.000 2.577 109 F HA 0.661 5.232 4.527 0.073 0.000 0.318 109 F C 0.794 176.776 175.800 0.304 0.000 1.065 109 F CA -1.273 56.875 58.000 0.246 0.000 0.929 109 F CB 1.582 40.782 39.000 0.332 0.000 1.237 109 F HN 0.135 nan 8.300 nan 0.000 0.468 110 c N 1.757 120.569 118.600 0.354 0.000 2.369 110 c HA 0.889 5.505 4.570 0.077 0.000 0.358 110 c C 0.696 174.646 174.090 -0.233 0.000 1.274 110 c CA -0.316 56.077 56.329 0.106 0.000 1.935 110 c CB -0.170 42.370 42.510 0.051 0.000 2.431 110 c HN 1.010 nan 8.230 nan 0.000 0.545 111 G N 2.247 110.686 108.800 -0.601 0.000 2.490 111 G HA2 0.652 4.658 3.960 0.077 0.000 0.308 111 G HA3 0.652 4.658 3.960 0.077 0.000 0.308 111 G C -2.082 172.443 174.900 -0.625 0.000 1.286 111 G CA -0.489 43.863 45.100 -1.247 0.000 0.825 111 G HN 0.606 nan 8.290 nan 0.000 0.479 112 L N -0.191 120.748 121.223 -0.473 0.000 2.445 112 L HA 0.764 5.150 4.340 0.077 0.000 0.262 112 L C 0.332 177.243 176.870 0.069 0.000 0.974 112 L CA 0.023 54.809 54.840 -0.091 0.000 0.822 112 L CB 2.285 44.308 42.059 -0.060 0.000 1.339 112 L HN 1.739 nan 8.230 nan 0.000 0.409 113 G N 0.320 109.213 108.800 0.155 0.000 2.355 113 G HA2 -0.091 3.916 3.960 0.077 0.000 0.619 113 G HA3 -0.091 3.916 3.960 0.077 0.000 0.619 113 G C 0.169 175.199 174.900 0.216 0.000 1.337 113 G CA -0.011 45.198 45.100 0.181 0.000 0.993 113 G HN 0.620 nan 8.290 nan 0.000 0.599 114 S N -0.720 115.069 115.700 0.147 0.000 2.387 114 S HA -0.155 4.362 4.470 0.077 0.000 0.230 114 S C 2.061 176.713 174.600 0.086 0.000 1.035 114 S CA 2.750 61.010 58.200 0.101 0.000 1.014 114 S CB -0.278 62.962 63.200 0.066 0.000 0.836 114 S HN 0.644 nan 8.310 nan 0.000 0.466 115 E N -0.150 120.096 120.200 0.077 0.000 2.268 115 E HA 0.021 4.417 4.350 0.077 0.000 0.195 115 E C 1.313 177.763 176.600 -0.250 0.000 0.995 115 E CA 1.135 57.466 56.400 -0.115 0.000 0.836 115 E CB -0.191 29.341 29.700 -0.280 0.000 0.763 115 E HN 0.707 nan 8.360 nan 0.000 0.491 116 F N -1.780 118.204 119.950 0.057 0.000 2.500 116 F HA 0.114 4.696 4.527 0.092 0.000 0.285 116 F C 1.785 177.589 175.800 0.006 0.000 1.088 116 F CA 0.028 58.053 58.000 0.040 0.000 1.432 116 F CB -0.038 38.998 39.000 0.061 0.000 1.131 116 F HN 0.023 nan 8.300 nan 0.000 0.582 117 c N 0.007 118.741 118.600 0.224 0.000 2.590 117 c HA 0.382 4.998 4.570 0.077 0.000 0.272 117 c C 1.965 176.091 174.090 0.060 0.000 1.338 117 c CA 0.031 56.431 56.329 0.119 0.000 1.746 117 c CB -1.407 41.168 42.510 0.108 0.000 2.020 117 c HN 0.411 nan 8.230 nan 0.000 0.531 118 G N 0.053 108.882 108.800 0.049 0.000 2.516 118 G HA2 0.432 4.438 3.960 0.077 0.000 0.276 118 G HA3 0.432 4.438 3.960 0.077 0.000 0.276 118 G C 0.320 175.213 174.900 -0.011 0.000 1.390 118 G CA 0.293 45.405 45.100 0.019 0.000 1.050 118 G HN 0.553 nan 8.290 nan 0.000 0.519 119 G N -1.729 107.060 108.800 -0.019 0.000 2.134 119 G HA2 0.434 4.440 3.960 0.077 0.000 0.246 119 G HA3 0.434 4.440 3.960 0.077 0.000 0.246 119 G C 1.312 176.156 174.900 -0.093 0.000 1.024 119 G CA 0.867 45.943 45.100 -0.041 0.000 0.895 119 G HN 2.082 nan 8.290 nan 0.000 0.420 120 G N 0.763 109.496 108.800 -0.112 0.000 2.234 120 G HA2 -0.262 3.745 3.960 0.077 0.000 0.235 120 G HA3 -0.262 3.745 3.960 0.077 0.000 0.235 120 G C 1.192 175.987 174.900 -0.175 0.000 0.997 120 G CA 0.560 45.547 45.100 -0.190 0.000 0.623 120 G HN 1.790 nan 8.290 nan 0.000 0.514 121 c N 1.599 120.132 118.600 -0.112 0.000 2.378 121 c HA 0.340 4.956 4.570 0.077 0.000 0.395 121 c C 2.050 176.101 174.090 -0.065 0.000 1.476 121 c CA 1.455 57.747 56.329 -0.062 0.000 1.541 121 c CB 0.136 42.642 42.510 -0.006 0.000 2.524 121 c HN 0.645 nan 8.230 nan 0.000 0.595 122 Q N 2.170 121.932 119.800 -0.064 0.000 2.324 122 Q HA 0.153 4.539 4.340 0.077 0.000 0.207 122 Q C 0.755 176.722 176.000 -0.054 0.000 0.928 122 Q CA 0.982 56.743 55.803 -0.069 0.000 0.890 122 Q CB 0.349 29.034 28.738 -0.087 0.000 1.001 122 Q HN 0.954 nan 8.270 nan 0.000 0.517 123 S N -2.092 113.585 115.700 -0.040 0.000 2.611 123 S HA 0.696 5.212 4.470 0.077 0.000 0.268 123 S C 0.004 174.592 174.600 -0.020 0.000 1.156 123 S CA -0.360 57.804 58.200 -0.060 0.000 0.817 123 S CB 1.692 64.838 63.200 -0.090 0.000 1.122 123 S HN 0.488 nan 8.310 nan 0.000 0.466 124 G N 0.774 109.550 108.800 -0.040 0.000 2.584 124 G HA2 0.316 4.322 3.960 0.077 0.000 0.229 124 G HA3 0.316 4.322 3.960 0.077 0.000 0.229 124 G C 0.505 175.533 174.900 0.214 0.000 1.320 124 G CA -0.111 45.035 45.100 0.077 0.000 0.891 124 G HN 2.152 nan 8.290 nan 0.000 0.573 125 A N -0.543 122.378 122.820 0.169 0.000 2.253 125 A HA 0.400 4.766 4.320 0.077 0.000 0.225 125 A C 1.297 178.923 177.584 0.070 0.000 1.521 125 A CA 1.185 53.283 52.037 0.102 0.000 1.494 125 A CB -1.544 17.486 19.000 0.049 0.000 0.804 125 A HN 1.572 nan 8.150 nan 0.000 0.614 126 c N 0.578 119.230 118.600 0.086 0.000 2.657 126 c HA 0.229 4.846 4.570 0.077 0.000 0.420 126 c C 1.992 176.103 174.090 0.034 0.000 1.323 126 c CA 0.400 56.762 56.329 0.055 0.000 1.894 126 c CB 0.167 42.705 42.510 0.046 0.000 2.681 126 c HN 0.794 nan 8.230 nan 0.000 0.613 127 S N -0.033 115.684 115.700 0.028 0.000 2.605 127 S HA -0.050 4.466 4.470 0.077 0.000 0.217 127 S C 1.225 175.833 174.600 0.014 0.000 0.958 127 S CA 0.487 58.697 58.200 0.017 0.000 0.919 127 S CB -0.559 62.654 63.200 0.021 0.000 0.780 127 S HN 0.943 nan 8.310 nan 0.000 0.507 128 T N -1.608 112.956 114.554 0.015 0.000 3.067 128 T HA 0.056 4.452 4.350 0.077 0.000 0.261 128 T C 0.424 175.134 174.700 0.016 0.000 1.110 128 T CA 0.403 62.510 62.100 0.012 0.000 1.113 128 T CB -0.760 68.112 68.868 0.005 0.000 0.917 128 T HN 0.302 nan 8.240 nan 0.000 0.499 129 D N 1.643 122.054 120.400 0.018 0.000 2.890 129 D HA -0.141 4.545 4.640 0.077 0.000 0.226 129 D C -0.530 175.790 176.300 0.034 0.000 1.207 129 D CA 0.562 54.577 54.000 0.024 0.000 0.764 129 D CB -1.024 39.789 40.800 0.021 0.000 0.948 129 D HN 0.552 nan 8.370 nan 0.000 0.404 130 K N 1.551 121.972 120.400 0.035 0.000 2.218 130 K HA 0.363 4.730 4.320 0.077 0.000 0.276 130 K C -2.181 174.449 176.600 0.050 0.000 1.022 130 K CA -1.511 54.797 56.287 0.036 0.000 0.946 130 K CB 0.616 33.131 32.500 0.025 0.000 1.000 130 K HN 0.143 nan 8.250 nan 0.000 0.468 131 P HA -0.005 nan 4.420 nan 0.000 0.267 131 P C -0.435 176.899 177.300 0.056 0.000 1.205 131 P CA -0.379 62.757 63.100 0.061 0.000 0.765 131 P CB 0.317 32.047 31.700 0.051 0.000 0.828 132 c N 1.096 119.738 118.600 0.070 0.000 2.871 132 c HA 0.983 5.600 4.570 0.077 0.000 0.351 132 c C 0.841 174.968 174.090 0.060 0.000 1.338 132 c CA 0.313 56.680 56.329 0.063 0.000 1.686 132 c CB 0.788 43.344 42.510 0.077 0.000 2.135 132 c HN 0.933 nan 8.230 nan 0.000 0.476 133 G N -0.029 108.800 108.800 0.049 0.000 2.645 133 G HA2 0.235 4.241 3.960 0.077 0.000 0.239 133 G HA3 0.235 4.241 3.960 0.077 0.000 0.239 133 G C 0.642 175.558 174.900 0.025 0.000 1.331 133 G CA 1.168 46.291 45.100 0.038 0.000 0.890 133 G HN 2.071 nan 8.290 nan 0.000 0.572 134 K N -0.998 119.411 120.400 0.016 0.000 2.113 134 K HA -0.115 4.251 4.320 0.077 0.000 0.208 134 K C 2.047 178.653 176.600 0.009 0.000 1.047 134 K CA 2.563 58.854 56.287 0.007 0.000 0.928 134 K CB -0.704 31.794 32.500 -0.003 0.000 0.716 134 K HN 0.691 nan 8.250 nan 0.000 0.446 135 D N -0.616 119.793 120.400 0.015 0.000 2.363 135 D HA 0.124 4.810 4.640 0.077 0.000 0.226 135 D C 0.833 177.147 176.300 0.023 0.000 1.020 135 D CA 0.963 54.974 54.000 0.018 0.000 0.892 135 D CB 0.381 41.196 40.800 0.025 0.000 0.900 135 D HN 0.492 nan 8.370 nan 0.000 0.531 136 A N 0.011 122.845 122.820 0.024 0.000 2.676 136 A HA 0.498 4.864 4.320 0.077 0.000 0.297 136 A C 1.266 178.860 177.584 0.016 0.000 1.132 136 A CA 0.100 52.151 52.037 0.024 0.000 0.972 136 A CB 0.019 19.038 19.000 0.032 0.000 1.197 136 A HN 0.058 nan 8.150 nan 0.000 0.524 137 G N -0.073 108.734 108.800 0.012 0.000 2.356 137 G HA2 0.117 4.123 3.960 0.077 0.000 0.296 137 G HA3 0.117 4.123 3.960 0.077 0.000 0.296 137 G C 1.276 176.181 174.900 0.008 0.000 1.022 137 G CA 0.566 45.671 45.100 0.008 0.000 0.961 137 G HN 2.169 nan 8.290 nan 0.000 0.510 138 G N -0.929 107.877 108.800 0.010 0.000 2.395 138 G HA2 0.002 4.008 3.960 0.077 0.000 0.292 138 G HA3 0.002 4.008 3.960 0.077 0.000 0.292 138 G C 0.426 175.333 174.900 0.011 0.000 0.953 138 G CA 1.338 46.445 45.100 0.011 0.000 1.207 138 G HN 2.066 nan 8.290 nan 0.000 0.503 139 R N -0.898 119.611 120.500 0.015 0.000 2.536 139 R HA 0.765 5.151 4.340 0.077 0.000 0.279 139 R C 0.291 176.601 176.300 0.018 0.000 1.001 139 R CA -0.328 55.779 56.100 0.012 0.000 1.027 139 R CB 1.697 32.003 30.300 0.011 0.000 1.096 139 R HN 0.913 nan 8.270 nan 0.000 0.502 140 V N 0.034 119.955 119.914 0.011 0.000 2.769 140 V HA 0.573 4.739 4.120 0.077 0.000 0.312 140 V C -0.080 176.018 176.094 0.008 0.000 1.058 140 V CA -1.163 61.145 62.300 0.014 0.000 0.952 140 V CB 1.304 33.130 31.823 0.005 0.000 1.019 140 V HN 0.966 nan 8.190 nan 0.000 0.445 141 c N 3.297 121.910 118.600 0.022 0.000 2.657 141 c HA 0.561 5.178 4.570 0.077 0.000 0.404 141 c C 1.421 175.467 174.090 -0.073 0.000 1.291 141 c CA 0.438 56.778 56.329 0.018 0.000 2.218 141 c CB 0.166 42.738 42.510 0.103 0.000 2.687 141 c HN 1.199 nan 8.230 nan 0.000 0.634 142 T N -0.649 113.815 114.554 -0.150 0.000 2.847 142 T HA 0.304 4.700 4.350 0.077 0.000 0.279 142 T C 0.402 174.777 174.700 -0.542 0.000 0.984 142 T CA -0.177 61.769 62.100 -0.257 0.000 0.988 142 T CB 0.157 68.895 68.868 -0.215 0.000 1.040 142 T HN 0.812 nan 8.240 nan 0.000 0.528 143 N N 0.189 118.596 118.700 -0.488 0.000 2.778 143 N HA -0.245 4.541 4.740 0.077 0.000 0.249 143 N C 0.332 175.622 175.510 -0.368 0.000 1.069 143 N CA 0.997 53.707 53.050 -0.568 0.000 0.831 143 N CB -1.752 36.035 38.487 -1.167 0.000 1.142 143 N HN 0.897 nan 8.380 nan 0.000 0.573 144 N N -2.421 116.140 118.700 -0.231 0.000 2.776 144 N HA -0.210 4.577 4.740 0.077 0.000 0.250 144 N C -1.071 174.471 175.510 0.055 0.000 1.112 144 N CA 0.749 53.761 53.050 -0.064 0.000 0.733 144 N CB -1.133 37.336 38.487 -0.030 0.000 1.097 144 N HN 0.456 nan 8.380 nan 0.000 0.558 145 Y N -0.124 120.160 120.300 -0.026 0.000 2.511 145 Y HA 0.116 4.710 4.550 0.073 0.000 0.347 145 Y C 1.522 177.416 175.900 -0.012 0.000 1.257 145 Y CA -0.969 57.106 58.100 -0.042 0.000 1.469 145 Y CB 0.316 38.729 38.460 -0.078 0.000 1.353 145 Y HN 0.113 nan 8.280 nan 0.000 0.617 146 c N 1.913 120.617 118.600 0.173 0.000 2.527 146 c HA 0.249 4.866 4.570 0.077 0.000 0.396 146 c C 0.613 174.803 174.090 0.168 0.000 1.289 146 c CA -1.208 55.210 56.329 0.148 0.000 2.047 146 c CB -0.240 42.371 42.510 0.169 0.000 2.568 146 c HN 0.884 nan 8.230 nan 0.000 0.573 147 c N 5.652 124.344 118.600 0.153 0.000 2.203 147 c HA 0.509 5.126 4.570 0.077 0.000 0.325 147 c C 0.997 175.196 174.090 0.183 0.000 1.156 147 c CA -0.376 56.049 56.329 0.160 0.000 1.597 147 c CB -1.651 40.925 42.510 0.109 0.000 2.148 147 c HN 1.058 nan 8.230 nan 0.000 0.472 148 S N 4.819 120.680 115.700 0.269 0.000 2.576 148 S HA 0.295 4.811 4.470 0.077 0.000 0.272 148 S C 1.523 176.247 174.600 0.207 0.000 1.352 148 S CA 0.524 58.888 58.200 0.273 0.000 1.021 148 S CB 0.908 64.321 63.200 0.356 0.000 0.887 148 S HN 1.162 nan 8.310 nan 0.000 0.542 149 K N 1.312 121.790 120.400 0.129 0.000 2.189 149 K HA -0.168 4.198 4.320 0.077 0.000 0.207 149 K C 1.455 177.938 176.600 -0.194 0.000 1.046 149 K CA 2.212 58.439 56.287 -0.100 0.000 0.928 149 K CB -1.498 30.850 32.500 -0.254 0.000 0.720 149 K HN 0.921 nan 8.250 nan 0.000 0.458 150 W N -0.883 120.419 121.300 0.003 0.000 2.905 150 W HA 0.351 5.058 4.660 0.078 0.000 0.251 150 W C 1.429 177.965 176.519 0.028 0.000 1.305 150 W CA 0.560 57.910 57.345 0.008 0.000 1.465 150 W CB 0.053 29.510 29.460 -0.006 0.000 1.122 150 W HN 0.580 nan 8.180 nan 0.000 0.659 151 G N 0.939 109.887 108.800 0.246 0.000 2.325 151 G HA2 -0.129 3.877 3.960 0.077 0.000 0.248 151 G HA3 -0.129 3.877 3.960 0.077 0.000 0.248 151 G C -0.310 174.705 174.900 0.192 0.000 1.108 151 G CA 0.000 45.205 45.100 0.174 0.000 0.881 151 G HN 0.073 nan 8.290 nan 0.000 0.494 152 S N -1.323 114.522 115.700 0.240 0.000 2.541 152 S HA 0.660 5.176 4.470 0.077 0.000 0.280 152 S C 0.252 174.998 174.600 0.243 0.000 1.112 152 S CA -0.347 57.995 58.200 0.237 0.000 0.925 152 S CB 1.515 64.892 63.200 0.296 0.000 1.067 152 S HN 0.724 nan 8.310 nan 0.000 0.479 153 c N 2.710 121.373 118.600 0.105 0.000 2.388 153 c HA 0.967 5.584 4.570 0.077 0.000 0.362 153 c C 1.068 174.918 174.090 -0.400 0.000 1.266 153 c CA -0.168 56.163 56.329 0.003 0.000 2.028 153 c CB -0.069 42.503 42.510 0.103 0.000 2.440 153 c HN 1.045 nan 8.230 nan 0.000 0.547 154 G N 1.696 110.139 108.800 -0.595 0.000 2.428 154 G HA2 0.603 4.609 3.960 0.077 0.000 0.304 154 G HA3 0.603 4.609 3.960 0.077 0.000 0.304 154 G C -1.938 172.552 174.900 -0.684 0.000 1.303 154 G CA -0.506 43.840 45.100 -1.256 0.000 0.825 154 G HN 0.618 nan 8.290 nan 0.000 0.484 155 I N 0.368 120.591 120.570 -0.579 0.000 2.571 155 I HA 0.700 4.916 4.170 0.077 0.000 0.289 155 I C 0.261 176.409 176.117 0.052 0.000 1.115 155 I CA -0.180 61.028 61.300 -0.152 0.000 1.045 155 I CB 2.089 39.996 38.000 -0.154 0.000 1.238 155 I HN 1.434 nan 8.210 nan 0.000 0.424 156 G N 6.104 114.993 108.800 0.147 0.000 2.333 156 G HA2 0.063 4.070 3.960 0.077 0.000 0.330 156 G HA3 0.063 4.070 3.960 0.077 0.000 0.330 156 G C -2.833 172.151 174.900 0.141 0.000 1.465 156 G CA -0.721 44.467 45.100 0.147 0.000 0.996 156 G HN 0.324 nan 8.290 nan 0.000 0.655 157 P HA -0.151 nan 4.420 nan 0.000 0.216 157 P C 1.997 179.311 177.300 0.024 0.000 1.154 157 P CA 2.253 65.379 63.100 0.043 0.000 0.865 157 P CB -0.162 31.550 31.700 0.021 0.000 0.789 158 G N -1.604 107.176 108.800 -0.033 0.000 2.432 158 G HA2 -0.230 3.776 3.960 0.077 0.000 0.219 158 G HA3 -0.230 3.776 3.960 0.077 0.000 0.219 158 G C 1.269 176.051 174.900 -0.196 0.000 1.135 158 G CA 0.562 45.565 45.100 -0.163 0.000 0.767 158 G HN 0.271 nan 8.290 nan 0.000 0.550 159 Y N -0.598 119.726 120.300 0.039 0.000 2.301 159 Y HA 0.106 4.703 4.550 0.079 0.000 0.295 159 Y C 2.809 178.745 175.900 0.060 0.000 1.126 159 Y CA 0.482 58.615 58.100 0.054 0.000 1.154 159 Y CB -0.178 38.292 38.460 0.017 0.000 1.075 159 Y HN 0.159 nan 8.280 nan 0.000 0.534 160 c N 0.113 118.830 118.600 0.195 0.000 2.594 160 c HA 0.329 4.945 4.570 0.077 0.000 0.265 160 c C 1.835 175.975 174.090 0.083 0.000 1.351 160 c CA -0.022 56.383 56.329 0.126 0.000 1.744 160 c CB -1.550 41.023 42.510 0.105 0.000 1.890 160 c HN 0.522 nan 8.230 nan 0.000 0.551 161 G N 0.338 109.182 108.800 0.074 0.000 2.489 161 G HA2 0.463 4.469 3.960 0.077 0.000 0.271 161 G HA3 0.463 4.469 3.960 0.077 0.000 0.271 161 G C 0.146 175.072 174.900 0.044 0.000 1.427 161 G CA 0.245 45.374 45.100 0.048 0.000 1.057 161 G HN 0.582 nan 8.290 nan 0.000 0.532 162 A N -1.773 121.065 122.820 0.030 0.000 2.584 162 A HA 0.467 4.834 4.320 0.077 0.000 0.239 162 A C 1.598 179.190 177.584 0.014 0.000 1.043 162 A CA 1.504 53.552 52.037 0.017 0.000 0.756 162 A CB -0.745 18.261 19.000 0.009 0.000 0.963 162 A HN 2.598 nan 8.150 nan 0.000 0.511 163 G N 0.467 109.267 108.800 0.001 0.000 2.141 163 G HA2 -0.211 3.795 3.960 0.077 0.000 0.242 163 G HA3 -0.211 3.795 3.960 0.077 0.000 0.242 163 G C 0.556 175.462 174.900 0.010 0.000 0.982 163 G CA 0.259 45.348 45.100 -0.019 0.000 0.662 163 G HN 1.894 nan 8.290 nan 0.000 0.527 164 c N 1.688 120.310 118.600 0.037 0.000 2.624 164 c HA 0.497 5.113 4.570 0.077 0.000 0.397 164 c C 1.979 176.096 174.090 0.047 0.000 1.331 164 c CA 0.565 56.933 56.329 0.065 0.000 1.716 164 c CB -0.293 42.260 42.510 0.071 0.000 2.452 164 c HN 0.624 nan 8.230 nan 0.000 0.586 165 Q N 3.915 123.746 119.800 0.051 0.000 2.331 165 Q HA 0.124 4.510 4.340 0.077 0.000 0.203 165 Q C 0.776 176.797 176.000 0.036 0.000 0.944 165 Q CA 0.798 56.622 55.803 0.035 0.000 0.892 165 Q CB -0.037 28.721 28.738 0.033 0.000 0.983 165 Q HN 0.901 nan 8.270 nan 0.000 0.482 166 S N -2.094 113.635 115.700 0.049 0.000 2.656 166 S HA 0.634 5.150 4.470 0.077 0.000 0.265 166 S C -0.092 174.541 174.600 0.055 0.000 1.110 166 S CA -0.541 57.684 58.200 0.042 0.000 0.821 166 S CB 1.136 64.358 63.200 0.037 0.000 1.099 166 S HN 0.554 nan 8.310 nan 0.000 0.471 167 G N 0.063 108.889 108.800 0.045 0.000 2.482 167 G HA2 0.348 4.354 3.960 0.077 0.000 0.214 167 G HA3 0.348 4.354 3.960 0.077 0.000 0.214 167 G C 0.270 175.202 174.900 0.052 0.000 1.271 167 G CA 0.003 45.135 45.100 0.054 0.000 0.944 167 G HN 2.099 nan 8.290 nan 0.000 0.568 168 G N -0.291 108.549 108.800 0.067 0.000 3.506 168 G HA2 0.479 4.485 3.960 0.077 0.000 0.268 168 G HA3 0.479 4.485 3.960 0.077 0.000 0.268 168 G C 0.579 175.517 174.900 0.063 0.000 0.959 168 G CA 0.630 45.764 45.100 0.057 0.000 1.823 168 G HN 1.034 nan 8.290 nan 0.000 0.615 169 c N 0.980 119.614 118.600 0.058 0.000 2.676 169 c HA 0.174 4.790 4.570 0.077 0.000 0.416 169 c C 1.288 175.404 174.090 0.044 0.000 1.299 169 c CA -0.454 55.909 56.329 0.057 0.000 2.048 169 c CB 0.995 43.533 42.510 0.047 0.000 2.713 169 c HN 0.712 nan 8.230 nan 0.000 0.624 170 D N 0.463 120.890 120.400 0.045 0.000 2.338 170 D HA 0.223 4.910 4.640 0.077 0.000 0.224 170 D C 0.678 176.995 176.300 0.028 0.000 0.967 170 D CA 0.891 54.911 54.000 0.033 0.000 0.896 170 D CB 0.122 40.941 40.800 0.032 0.000 1.028 170 D HN 0.685 nan 8.370 nan 0.000 0.493 171 A N 0.000 122.839 122.820 0.032 0.000 2.254 171 A HA 0.000 4.366 4.320 0.077 0.000 0.244 171 A CA 0.000 52.052 52.037 0.025 0.000 0.836 171 A CB 0.000 19.046 19.000 0.077 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486