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 1k7u_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 0.000 176.251 176.300 -0.082 0.000 0.893 2 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 2 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 3 c N -1.831 116.707 118.600 -0.104 0.000 3.154 3 c HA 0.949 5.520 4.570 0.001 0.000 0.312 3 c C 1.073 175.128 174.090 -0.059 0.000 1.349 3 c CA 0.419 56.713 56.329 -0.058 0.000 1.518 3 c CB 1.122 43.617 42.510 -0.025 0.000 1.934 3 c HN 1.303 nan 8.230 nan 0.000 0.462 4 G N 0.615 109.391 108.800 -0.040 0.000 2.547 4 G HA2 -0.305 3.656 3.960 0.001 0.000 0.271 4 G HA3 -0.305 3.656 3.960 0.001 0.000 0.271 4 G C 0.781 175.660 174.900 -0.035 0.000 1.209 4 G CA 1.024 46.103 45.100 -0.036 0.000 0.959 4 G HN 1.364 nan 8.290 nan 0.000 0.563 5 E N -0.237 119.945 120.200 -0.031 0.000 2.118 5 E HA -0.226 4.124 4.350 0.001 0.000 0.195 5 E C 2.425 179.006 176.600 -0.032 0.000 0.992 5 E CA 2.053 58.438 56.400 -0.025 0.000 0.804 5 E CB -0.117 29.573 29.700 -0.016 0.000 0.741 5 E HN 0.522 nan 8.360 nan 0.000 0.458 6 Q N -1.058 118.713 119.800 -0.049 0.000 2.389 6 Q HA 0.083 4.423 4.340 0.001 0.000 0.204 6 Q C 1.567 177.521 176.000 -0.076 0.000 0.944 6 Q CA 1.156 56.917 55.803 -0.070 0.000 0.908 6 Q CB 0.479 29.146 28.738 -0.119 0.000 1.002 6 Q HN 0.299 nan 8.270 nan 0.000 0.493 7 G N -1.444 107.316 108.800 -0.067 0.000 3.324 7 G HA2 0.220 4.180 3.960 0.001 0.000 0.251 7 G HA3 0.220 4.180 3.960 0.001 0.000 0.251 7 G C -0.349 174.531 174.900 -0.034 0.000 1.072 7 G CA -0.001 45.066 45.100 -0.054 0.000 0.787 7 G HN 0.057 nan 8.290 nan 0.000 0.537 8 S N -0.943 114.739 115.700 -0.029 0.000 4.044 8 S HA -0.086 4.385 4.470 0.001 0.000 0.371 8 S C 1.706 176.295 174.600 -0.019 0.000 0.977 8 S CA 0.888 59.076 58.200 -0.019 0.000 1.092 8 S CB -1.590 61.602 63.200 -0.014 0.000 0.845 8 S HN 2.088 nan 8.310 nan 0.000 0.496 9 G N -0.455 108.332 108.800 -0.022 0.000 2.196 9 G HA2 -0.389 3.572 3.960 0.001 0.000 0.268 9 G HA3 -0.389 3.572 3.960 0.001 0.000 0.268 9 G C 0.148 175.033 174.900 -0.025 0.000 0.975 9 G CA 0.885 45.971 45.100 -0.023 0.000 0.648 9 G HN 0.775 nan 8.290 nan 0.000 0.538 10 M N 1.446 121.031 119.600 -0.024 0.000 2.250 10 M HA 0.421 4.901 4.480 0.001 0.000 0.337 10 M C 0.570 176.856 176.300 -0.023 0.000 1.161 10 M CA 0.712 55.999 55.300 -0.022 0.000 1.088 10 M CB 0.166 32.754 32.600 -0.021 0.000 1.639 10 M HN 0.341 nan 8.290 nan 0.000 0.447 11 E N 2.303 122.490 120.200 -0.021 0.000 2.207 11 E HA 0.391 4.742 4.350 0.001 0.000 0.270 11 E C -1.093 175.501 176.600 -0.010 0.000 0.927 11 E CA -0.947 55.440 56.400 -0.022 0.000 0.799 11 E CB 1.247 30.925 29.700 -0.036 0.000 1.172 11 E HN 0.622 nan 8.360 nan 0.000 0.404 12 c N 3.910 122.507 118.600 -0.005 0.000 2.601 12 c HA 0.303 4.873 4.570 0.001 0.000 0.409 12 c C -1.539 172.557 174.090 0.010 0.000 1.293 12 c CA -1.155 55.175 56.329 0.003 0.000 2.101 12 c CB -0.743 41.768 42.510 0.002 0.000 2.639 12 c HN 0.602 nan 8.230 nan 0.000 0.592 13 P HA 0.145 nan 4.420 nan 0.000 0.274 13 P C -0.276 177.042 177.300 0.029 0.000 1.256 13 P CA 0.078 63.189 63.100 0.020 0.000 0.795 13 P CB 0.239 31.947 31.700 0.012 0.000 1.038 14 N N 0.160 118.884 118.700 0.041 0.000 2.678 14 N HA -0.249 4.491 4.740 0.001 0.000 0.249 14 N C -0.156 175.399 175.510 0.074 0.000 1.119 14 N CA 0.881 53.961 53.050 0.050 0.000 0.718 14 N CB -1.564 36.940 38.487 0.028 0.000 1.060 14 N HN 0.506 nan 8.380 nan 0.000 0.552 15 N N -2.478 116.283 118.700 0.101 0.000 2.850 15 N HA -0.188 4.552 4.740 0.001 0.000 0.249 15 N C -0.613 174.948 175.510 0.086 0.000 1.060 15 N CA 0.949 54.080 53.050 0.136 0.000 0.825 15 N CB -1.220 37.379 38.487 0.187 0.000 1.132 15 N HN 0.449 nan 8.380 nan 0.000 0.564 16 L N 1.097 122.345 121.223 0.040 0.000 2.490 16 L HA 0.035 4.375 4.340 0.001 0.000 0.274 16 L C 1.138 178.015 176.870 0.012 0.000 1.201 16 L CA 0.043 54.884 54.840 0.001 0.000 0.869 16 L CB 0.299 42.331 42.059 -0.044 0.000 1.123 16 L HN 0.131 nan 8.230 nan 0.000 0.484 17 c N 2.139 120.743 118.600 0.007 0.000 2.601 17 c HA 0.107 4.677 4.570 0.001 0.000 0.409 17 c C 0.782 174.903 174.090 0.051 0.000 1.293 17 c CA -1.032 55.313 56.329 0.026 0.000 2.101 17 c CB 0.178 42.690 42.510 0.004 0.000 2.639 17 c HN 0.872 nan 8.230 nan 0.000 0.592 18 c N 5.605 124.231 118.600 0.043 0.000 2.168 18 c HA 0.465 5.035 4.570 0.001 0.000 0.333 18 c C 1.154 175.275 174.090 0.051 0.000 1.106 18 c CA -0.396 55.968 56.329 0.060 0.000 1.574 18 c CB -1.947 40.572 42.510 0.015 0.000 2.055 18 c HN 1.114 nan 8.230 nan 0.000 0.473 19 S N 4.522 120.297 115.700 0.124 0.000 2.622 19 S HA -0.068 4.403 4.470 0.001 0.000 0.251 19 S C 1.222 175.760 174.600 -0.102 0.000 1.402 19 S CA 0.565 58.758 58.200 -0.011 0.000 0.972 19 S CB 0.398 63.583 63.200 -0.024 0.000 0.913 19 S HN 0.887 nan 8.310 nan 0.000 0.573 20 Q N -0.609 119.011 119.800 -0.299 0.000 2.291 20 Q HA -0.100 4.241 4.340 0.001 0.000 0.205 20 Q C 0.456 176.348 176.000 -0.181 0.000 0.970 20 Q CA 1.365 56.975 55.803 -0.321 0.000 0.876 20 Q CB -0.614 27.833 28.738 -0.485 0.000 0.935 20 Q HN 0.867 nan 8.270 nan 0.000 0.455 21 Y N 0.632 120.963 120.300 0.050 0.000 2.495 21 Y HA 0.392 4.943 4.550 0.000 0.000 0.293 21 Y C 1.287 177.113 175.900 -0.124 0.000 1.186 21 Y CA -0.576 57.571 58.100 0.077 0.000 1.266 21 Y CB 0.084 38.702 38.460 0.262 0.000 1.101 21 Y HN 0.257 nan 8.280 nan 0.000 0.517 22 G N -0.530 108.262 108.800 -0.013 0.000 2.198 22 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 22 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 22 G C -0.474 174.247 174.900 -0.298 0.000 1.042 22 G CA -0.054 44.933 45.100 -0.189 0.000 0.791 22 G HN 0.401 nan 8.290 nan 0.000 0.502 23 Y N -1.582 118.802 120.300 0.140 0.000 2.598 23 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 23 Y C 0.902 176.912 175.900 0.184 0.000 1.038 23 Y CA -1.197 57.004 58.100 0.169 0.000 1.100 23 Y CB 1.418 40.023 38.460 0.240 0.000 1.281 23 Y HN 0.227 nan 8.280 nan 0.000 0.488 24 c N 1.462 120.210 118.600 0.246 0.000 2.341 24 c HA 0.948 5.518 4.570 0.001 0.000 0.338 24 c C 0.666 174.535 174.090 -0.368 0.000 1.257 24 c CA -0.283 56.050 56.329 0.007 0.000 1.883 24 c CB 0.091 42.592 42.510 -0.014 0.000 2.334 24 c HN 1.018 nan 8.230 nan 0.000 0.524 25 G N 2.352 110.798 108.800 -0.590 0.000 2.320 25 G HA2 0.535 4.495 3.960 0.001 0.000 0.296 25 G HA3 0.535 4.495 3.960 0.001 0.000 0.296 25 G C -2.002 172.562 174.900 -0.561 0.000 1.306 25 G CA -0.565 43.970 45.100 -0.942 0.000 0.836 25 G HN 0.504 nan 8.290 nan 0.000 0.517 26 M N -0.034 119.347 119.600 -0.366 0.000 2.535 26 M HA 0.823 5.303 4.480 0.001 0.000 0.314 26 M C 0.213 176.562 176.300 0.082 0.000 1.153 26 M CA 0.731 55.996 55.300 -0.059 0.000 0.924 26 M CB 1.928 34.532 32.600 0.007 0.000 1.710 26 M HN 2.387 nan 8.290 nan 0.000 0.451 27 G N 1.318 110.195 108.800 0.130 0.000 2.392 27 G HA2 0.210 4.170 3.960 0.001 0.000 0.677 27 G HA3 0.210 4.170 3.960 0.001 0.000 0.677 27 G C 0.232 174.993 174.900 -0.232 0.000 1.334 27 G CA -0.372 44.811 45.100 0.139 0.000 0.961 27 G HN 1.141 nan 8.290 nan 0.000 0.616 28 G N -0.464 108.146 108.800 -0.318 0.000 2.469 28 G HA2 -0.156 3.805 3.960 0.001 0.000 0.220 28 G HA3 -0.156 3.805 3.960 0.001 0.000 0.220 28 G C 1.256 175.864 174.900 -0.487 0.000 1.136 28 G CA 2.080 46.724 45.100 -0.759 0.000 0.759 28 G HN 0.749 nan 8.290 nan 0.000 0.562 29 D N -0.201 120.037 120.400 -0.269 0.000 2.116 29 D HA -0.114 4.527 4.640 0.001 0.000 0.193 29 D C 2.047 178.035 176.300 -0.519 0.000 0.998 29 D CA 1.178 54.946 54.000 -0.388 0.000 0.836 29 D CB -0.189 40.314 40.800 -0.494 0.000 0.951 29 D HN 0.538 nan 8.370 nan 0.000 0.449 30 Y N -1.159 118.996 120.300 -0.241 0.000 2.522 30 Y HA 0.182 4.733 4.550 0.001 0.000 0.277 30 Y C 2.407 178.123 175.900 -0.307 0.000 1.104 30 Y CA -0.112 57.865 58.100 -0.204 0.000 1.260 30 Y CB -0.386 38.010 38.460 -0.107 0.000 1.151 30 Y HN 0.015 nan 8.280 nan 0.000 0.539 31 c N 0.043 118.424 118.600 -0.367 0.000 2.533 31 c HA 0.301 4.872 4.570 0.001 0.000 0.272 31 c C 2.363 175.987 174.090 -0.776 0.000 1.371 31 c CA 0.409 56.352 56.329 -0.642 0.000 1.758 31 c CB -1.285 40.638 42.510 -0.979 0.000 1.972 31 c HN 0.649 nan 8.230 nan 0.000 0.522 32 G N 0.552 108.863 108.800 -0.814 0.000 2.913 32 G HA2 0.079 4.039 3.960 0.001 0.000 0.145 32 G HA3 0.079 4.039 3.960 0.001 0.000 0.145 32 G C 0.318 175.120 174.900 -0.162 0.000 1.801 32 G CA -0.138 44.722 45.100 -0.400 0.000 1.033 32 G HN 0.355 nan 8.290 nan 0.000 0.495 33 K N 0.945 121.276 120.400 -0.115 0.000 2.382 33 K HA 0.359 4.680 4.320 0.001 0.000 0.275 33 K C 1.040 177.549 176.600 -0.151 0.000 1.009 33 K CA 0.955 57.190 56.287 -0.086 0.000 0.970 33 K CB 0.496 32.959 32.500 -0.062 0.000 0.934 33 K HN 1.035 nan 8.250 nan 0.000 0.479 34 G N 3.264 111.987 108.800 -0.128 0.000 2.956 34 G HA2 -0.309 3.652 3.960 0.001 0.000 0.210 34 G HA3 -0.309 3.652 3.960 0.001 0.000 0.210 34 G C 0.324 175.146 174.900 -0.131 0.000 1.316 34 G CA -0.120 44.876 45.100 -0.173 0.000 0.819 34 G HN 0.889 nan 8.290 nan 0.000 0.544 35 c N 2.748 121.272 118.600 -0.127 0.000 1.028 35 c HA 0.106 4.676 4.570 0.001 0.000 0.505 35 c C 2.116 176.179 174.090 -0.045 0.000 1.348 35 c CA 1.866 58.147 56.329 -0.079 0.000 1.848 35 c CB -0.684 41.782 42.510 -0.073 0.000 3.319 35 c HN 0.671 nan 8.230 nan 0.000 0.566 36 Q N 3.817 123.595 119.800 -0.036 0.000 2.373 36 Q HA 0.146 4.486 4.340 0.001 0.000 0.210 36 Q C 0.770 176.756 176.000 -0.023 0.000 0.913 36 Q CA 0.904 56.690 55.803 -0.029 0.000 0.911 36 Q CB 0.142 28.862 28.738 -0.031 0.000 1.040 36 Q HN 0.993 nan 8.270 nan 0.000 0.521 37 N N -1.816 116.873 118.700 -0.018 0.000 3.261 37 N HA 0.415 5.155 4.740 0.001 0.000 0.248 37 N C -0.349 175.160 175.510 -0.001 0.000 1.498 37 N CA -0.313 52.721 53.050 -0.026 0.000 0.884 37 N CB 1.174 39.629 38.487 -0.053 0.000 1.428 37 N HN 0.073 nan 8.380 nan 0.000 0.517 38 G N -0.442 108.358 108.800 -0.000 0.000 2.587 38 G HA2 0.166 4.127 3.960 0.001 0.000 0.212 38 G HA3 0.166 4.127 3.960 0.001 0.000 0.212 38 G C -0.129 174.867 174.900 0.160 0.000 1.327 38 G CA -0.054 45.092 45.100 0.075 0.000 0.898 38 G HN 1.348 nan 8.290 nan 0.000 0.551 39 A N -0.478 122.438 122.820 0.160 0.000 2.958 39 A HA 0.468 4.788 4.320 0.001 0.000 0.247 39 A C 1.277 178.967 177.584 0.177 0.000 1.679 39 A CA 0.921 53.052 52.037 0.157 0.000 1.345 39 A CB -1.401 17.688 19.000 0.149 0.000 1.013 39 A HN 1.638 nan 8.150 nan 0.000 0.641 40 c N -0.218 118.463 118.600 0.135 0.000 2.608 40 c HA -0.085 4.485 4.570 0.001 0.000 0.407 40 c C 1.465 175.725 174.090 0.283 0.000 1.322 40 c CA -0.017 56.389 56.329 0.129 0.000 1.778 40 c CB -0.794 41.767 42.510 0.086 0.000 2.654 40 c HN 0.842 nan 8.230 nan 0.000 0.622 41 W N 1.149 122.460 121.300 0.019 0.000 2.402 41 W HA 0.039 4.699 4.660 0.000 0.000 0.286 41 W C 1.297 177.820 176.519 0.007 0.000 1.221 41 W CA 0.673 58.024 57.345 0.010 0.000 1.257 41 W CB -1.066 28.400 29.460 0.011 0.000 1.120 41 W HN 0.509 nan 8.180 nan 0.000 0.551 42 T N 1.132 115.825 114.554 0.232 0.000 2.801 42 T HA 0.276 4.626 4.350 0.001 0.000 0.306 42 T C 0.077 174.863 174.700 0.144 0.000 1.020 42 T CA -0.301 61.889 62.100 0.150 0.000 0.948 42 T CB 1.066 70.010 68.868 0.127 0.000 0.962 42 T HN -0.323 nan 8.240 nan 0.000 0.465 43 S N 4.155 119.941 115.700 0.144 0.000 2.525 43 S HA 0.091 4.562 4.470 0.001 0.000 0.285 43 S C 0.791 175.557 174.600 0.278 0.000 1.283 43 S CA -0.361 57.949 58.200 0.184 0.000 1.072 43 S CB 0.217 63.519 63.200 0.169 0.000 0.867 43 S HN 0.529 nan 8.310 nan 0.000 0.492 44 K N 2.511 123.008 120.400 0.161 0.000 2.285 44 K HA 0.172 4.492 4.320 0.001 0.000 0.255 44 K C 0.386 177.010 176.600 0.039 0.000 1.000 44 K CA -0.173 56.169 56.287 0.091 0.000 0.887 44 K CB 0.291 32.818 32.500 0.044 0.000 0.997 44 K HN 0.368 nan 8.250 nan 0.000 0.510 45 R N 0.104 120.577 120.500 -0.046 0.000 2.643 45 R HA 0.534 4.874 4.340 0.001 0.000 0.272 45 R C -0.376 175.884 176.300 -0.068 0.000 0.995 45 R CA -0.633 55.382 56.100 -0.142 0.000 1.032 45 R CB 1.014 31.233 30.300 -0.135 0.000 1.126 45 R HN 0.980 nan 8.270 nan 0.000 0.505 46 c N -2.879 115.681 118.600 -0.066 0.000 3.321 46 c HA 0.773 5.343 4.570 0.001 0.000 0.329 46 c C 1.229 175.306 174.090 -0.022 0.000 1.394 46 c CA -0.295 56.017 56.329 -0.028 0.000 1.291 46 c CB 0.873 43.381 42.510 -0.005 0.000 1.606 46 c HN 0.987 nan 8.230 nan 0.000 0.463 47 G N 1.408 110.201 108.800 -0.013 0.000 2.702 47 G HA2 -0.385 3.575 3.960 0.001 0.000 0.342 47 G HA3 -0.385 3.575 3.960 0.001 0.000 0.342 47 G C 1.405 176.298 174.900 -0.012 0.000 1.258 47 G CA 2.299 47.393 45.100 -0.009 0.000 0.990 47 G HN 1.990 nan 8.290 nan 0.000 0.548 48 S N -0.583 115.111 115.700 -0.010 0.000 2.369 48 S HA -0.240 4.230 4.470 0.001 0.000 0.225 48 S C 2.482 177.077 174.600 -0.008 0.000 1.043 48 S CA 2.631 60.826 58.200 -0.008 0.000 1.074 48 S CB -0.406 62.789 63.200 -0.008 0.000 0.962 48 S HN 0.655 nan 8.310 nan 0.000 0.433 49 Q N 0.347 120.140 119.800 -0.011 0.000 2.224 49 Q HA 0.258 4.598 4.340 0.001 0.000 0.203 49 Q C 1.681 177.666 176.000 -0.025 0.000 0.970 49 Q CA 1.333 57.127 55.803 -0.014 0.000 0.865 49 Q CB -0.225 28.502 28.738 -0.019 0.000 0.922 49 Q HN 0.590 nan 8.270 nan 0.000 0.445 50 A N -0.981 121.821 122.820 -0.029 0.000 2.503 50 A HA 0.547 4.867 4.320 0.001 0.000 0.263 50 A C 1.195 178.769 177.584 -0.018 0.000 1.258 50 A CA 0.266 52.286 52.037 -0.028 0.000 0.936 50 A CB -0.197 18.780 19.000 -0.038 0.000 1.070 50 A HN 0.301 nan 8.150 nan 0.000 0.522 51 G N -1.316 107.476 108.800 -0.014 0.000 2.168 51 G HA2 0.125 4.086 3.960 0.001 0.000 0.257 51 G HA3 0.125 4.086 3.960 0.001 0.000 0.257 51 G C 1.371 176.265 174.900 -0.010 0.000 0.997 51 G CA 0.847 45.941 45.100 -0.010 0.000 0.708 51 G HN 2.185 nan 8.290 nan 0.000 0.520 52 G N -1.232 107.561 108.800 -0.011 0.000 2.135 52 G HA2 -0.149 3.811 3.960 0.001 0.000 0.183 52 G HA3 -0.149 3.811 3.960 0.001 0.000 0.183 52 G C 0.369 175.262 174.900 -0.011 0.000 1.004 52 G CA 0.505 45.599 45.100 -0.010 0.000 0.677 52 G HN 0.811 nan 8.290 nan 0.000 0.512 53 K N 1.790 122.181 120.400 -0.014 0.000 3.245 53 K HA 0.144 4.465 4.320 0.001 0.000 0.285 53 K C 1.039 177.629 176.600 -0.016 0.000 1.156 53 K CA 0.079 56.357 56.287 -0.016 0.000 1.162 53 K CB -0.390 32.098 32.500 -0.020 0.000 1.365 53 K HN 0.357 nan 8.250 nan 0.000 0.316 54 T N 1.048 115.595 114.554 -0.013 0.000 2.809 54 T HA -0.178 4.172 4.350 0.001 0.000 0.283 54 T C 0.543 175.230 174.700 -0.021 0.000 1.031 54 T CA 0.413 62.507 62.100 -0.011 0.000 1.135 54 T CB 0.050 68.912 68.868 -0.010 0.000 1.070 54 T HN 0.441 nan 8.240 nan 0.000 0.488 55 c N 7.970 126.558 118.600 -0.020 0.000 2.632 55 c HA 0.349 4.919 4.570 0.001 0.000 0.415 55 c C -1.140 172.889 174.090 -0.101 0.000 1.332 55 c CA -1.138 55.164 56.329 -0.044 0.000 1.874 55 c CB -0.330 42.169 42.510 -0.019 0.000 2.596 55 c HN 0.668 nan 8.230 nan 0.000 0.590 56 P HA 0.320 nan 4.420 nan 0.000 0.280 56 P C -0.411 176.643 177.300 -0.410 0.000 1.272 56 P CA -0.137 62.851 63.100 -0.187 0.000 0.819 56 P CB 0.471 32.090 31.700 -0.134 0.000 1.122 57 N N -1.184 117.312 118.700 -0.339 0.000 2.901 57 N HA -0.170 4.570 4.740 0.001 0.000 0.248 57 N C -0.438 174.930 175.510 -0.236 0.000 1.044 57 N CA 0.758 53.569 53.050 -0.398 0.000 0.847 57 N CB -2.168 35.871 38.487 -0.748 0.000 1.127 57 N HN 0.463 nan 8.380 nan 0.000 0.562 58 N N -0.774 117.861 118.700 -0.109 0.000 2.740 58 N HA -0.204 4.537 4.740 0.001 0.000 0.248 58 N C -0.953 174.701 175.510 0.240 0.000 1.062 58 N CA 1.082 54.183 53.050 0.085 0.000 0.704 58 N CB -1.065 37.517 38.487 0.158 0.000 0.968 58 N HN 0.564 nan 8.380 nan 0.000 0.547 59 H N -0.661 118.321 119.070 -0.148 0.000 2.488 59 H HA 0.382 4.938 4.556 0.000 0.000 0.347 59 H C 0.641 175.821 175.328 -0.247 0.000 1.174 59 H CA -0.403 55.302 56.048 -0.572 0.000 1.307 59 H CB 0.794 30.184 29.762 -0.621 0.000 1.517 59 H HN 0.136 nan 8.280 nan 0.000 0.554 60 c N 0.906 119.430 118.600 -0.125 0.000 2.466 60 c HA 0.265 4.836 4.570 0.001 0.000 0.379 60 c C 0.815 174.960 174.090 0.093 0.000 1.251 60 c CA -0.617 55.759 56.329 0.078 0.000 2.263 60 c CB 0.271 42.900 42.510 0.198 0.000 2.511 60 c HN 0.779 nan 8.230 nan 0.000 0.573 61 c N 4.204 122.868 118.600 0.107 0.000 2.281 61 c HA 0.638 5.208 4.570 0.001 0.000 0.325 61 c C 0.775 174.933 174.090 0.113 0.000 1.282 61 c CA -0.343 56.053 56.329 0.113 0.000 1.640 61 c CB -0.764 41.781 42.510 0.058 0.000 2.288 61 c HN 1.068 nan 8.230 nan 0.000 0.507 62 S N 4.615 120.409 115.700 0.157 0.000 2.608 62 S HA 0.147 4.617 4.470 0.001 0.000 0.261 62 S C 1.124 175.701 174.600 -0.039 0.000 1.314 62 S CA -0.022 58.200 58.200 0.037 0.000 0.992 62 S CB 0.714 63.906 63.200 -0.013 0.000 0.935 62 S HN 0.907 nan 8.310 nan 0.000 0.564 63 Q N -0.190 119.490 119.800 -0.200 0.000 2.439 63 Q HA -0.137 4.204 4.340 0.001 0.000 0.211 63 Q C 0.472 176.282 176.000 -0.317 0.000 0.978 63 Q CA 1.464 57.082 55.803 -0.308 0.000 0.897 63 Q CB -0.651 27.798 28.738 -0.481 0.000 0.956 63 Q HN 0.889 nan 8.270 nan 0.000 0.483 64 Y N 0.265 120.572 120.300 0.012 0.000 2.458 64 Y HA 0.354 4.904 4.550 0.000 0.000 0.254 64 Y C 1.289 177.200 175.900 0.018 0.000 1.120 64 Y CA 0.056 58.178 58.100 0.036 0.000 1.282 64 Y CB 0.856 39.365 38.460 0.081 0.000 1.109 64 Y HN 0.241 nan 8.280 nan 0.000 0.526 65 G N 0.753 109.626 108.800 0.122 0.000 2.325 65 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 65 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 65 G C -0.584 174.267 174.900 -0.081 0.000 1.108 65 G CA -0.332 44.777 45.100 0.015 0.000 0.881 65 G HN 0.428 nan 8.290 nan 0.000 0.494 66 H N -1.239 117.931 119.070 0.167 0.000 2.637 66 H HA 0.463 5.019 4.556 0.001 0.000 0.363 66 H C 0.109 175.572 175.328 0.225 0.000 1.131 66 H CA -0.251 55.908 56.048 0.186 0.000 1.183 66 H CB 1.816 31.718 29.762 0.233 0.000 1.637 66 H HN 0.306 nan 8.280 nan 0.000 0.531 67 c N 2.308 121.048 118.600 0.233 0.000 2.527 67 c HA 0.698 5.269 4.570 0.001 0.000 0.396 67 c C 1.200 175.196 174.090 -0.155 0.000 1.289 67 c CA 0.054 56.434 56.329 0.084 0.000 2.047 67 c CB 0.044 42.593 42.510 0.066 0.000 2.568 67 c HN 0.970 nan 8.230 nan 0.000 0.573 68 G N 1.412 109.946 108.800 -0.444 0.000 2.341 68 G HA2 0.609 4.569 3.960 0.001 0.000 0.299 68 G HA3 0.609 4.569 3.960 0.001 0.000 0.299 68 G C -1.961 172.386 174.900 -0.922 0.000 1.274 68 G CA -0.323 44.153 45.100 -1.040 0.000 0.853 68 G HN 0.364 nan 8.290 nan 0.000 0.493 69 F N -0.203 119.394 119.950 -0.589 0.000 2.613 69 F HA 0.861 5.389 4.527 0.001 0.000 0.310 69 F C 0.638 176.440 175.800 0.003 0.000 1.085 69 F CA 0.037 57.930 58.000 -0.178 0.000 0.945 69 F CB 2.251 41.133 39.000 -0.196 0.000 1.298 69 F HN 1.635 nan 8.300 nan 0.000 0.455 70 G N 0.247 109.264 108.800 0.361 0.000 2.362 70 G HA2 0.462 4.422 3.960 0.001 0.000 0.656 70 G HA3 0.462 4.422 3.960 0.001 0.000 0.656 70 G C 0.188 175.238 174.900 0.250 0.000 1.376 70 G CA -0.178 45.092 45.100 0.283 0.000 0.971 70 G HN 1.123 nan 8.290 nan 0.000 0.636 71 A N -0.109 122.797 122.820 0.143 0.000 1.892 71 A HA -0.017 4.303 4.320 0.001 0.000 0.218 71 A C 2.071 179.685 177.584 0.050 0.000 1.188 71 A CA 2.657 54.744 52.037 0.083 0.000 0.631 71 A CB -0.595 18.434 19.000 0.049 0.000 0.822 71 A HN 0.973 nan 8.150 nan 0.000 0.447 72 E N -1.272 118.943 120.200 0.024 0.000 2.130 72 E HA -0.194 4.156 4.350 0.001 0.000 0.196 72 E C 1.611 178.013 176.600 -0.329 0.000 0.998 72 E CA 1.864 58.173 56.400 -0.152 0.000 0.806 72 E CB -0.356 29.202 29.700 -0.236 0.000 0.738 72 E HN 0.847 nan 8.360 nan 0.000 0.459 73 Y N -1.455 118.887 120.300 0.069 0.000 2.222 73 Y HA -0.005 4.545 4.550 0.001 0.000 0.290 73 Y C 2.294 178.232 175.900 0.064 0.000 1.123 73 Y CA 0.632 58.773 58.100 0.067 0.000 1.120 73 Y CB -0.450 38.048 38.460 0.064 0.000 1.060 73 Y HN 0.026 nan 8.280 nan 0.000 0.508 74 c N 0.365 119.122 118.600 0.261 0.000 2.539 74 c HA 0.223 4.794 4.570 0.001 0.000 0.268 74 c C 2.028 176.175 174.090 0.095 0.000 1.395 74 c CA 0.206 56.644 56.329 0.181 0.000 1.757 74 c CB -1.765 40.870 42.510 0.210 0.000 1.851 74 c HN 0.612 nan 8.230 nan 0.000 0.545 75 G N 0.517 109.358 108.800 0.068 0.000 2.608 75 G HA2 0.438 4.398 3.960 0.001 0.000 0.212 75 G HA3 0.438 4.398 3.960 0.001 0.000 0.212 75 G C 0.370 175.270 174.900 0.000 0.000 1.572 75 G CA 0.412 45.527 45.100 0.026 0.000 1.064 75 G HN 0.585 nan 8.290 nan 0.000 0.556 76 A N -2.106 120.701 122.820 -0.022 0.000 2.466 76 A HA 0.487 4.808 4.320 0.001 0.000 0.238 76 A C 1.745 179.283 177.584 -0.076 0.000 1.074 76 A CA 1.294 53.306 52.037 -0.041 0.000 0.774 76 A CB -0.513 18.462 19.000 -0.043 0.000 1.015 76 A HN 2.465 nan 8.150 nan 0.000 0.498 77 G N -0.558 108.195 108.800 -0.078 0.000 2.220 77 G HA2 -0.316 3.644 3.960 0.001 0.000 0.269 77 G HA3 -0.316 3.644 3.960 0.001 0.000 0.269 77 G C 0.902 175.754 174.900 -0.081 0.000 0.977 77 G CA 0.733 45.766 45.100 -0.111 0.000 0.634 77 G HN 1.983 nan 8.290 nan 0.000 0.539 78 c N 2.040 120.615 118.600 -0.042 0.000 2.409 78 c HA 0.299 4.869 4.570 0.001 0.000 0.399 78 c C 2.072 176.164 174.090 0.004 0.000 1.505 78 c CA 1.038 57.367 56.329 0.000 0.000 1.435 78 c CB -0.681 41.850 42.510 0.034 0.000 2.462 78 c HN 0.637 nan 8.230 nan 0.000 0.619 79 Q N 3.839 123.642 119.800 0.005 0.000 2.389 79 Q HA 0.239 4.579 4.340 0.001 0.000 0.204 79 Q C 0.955 176.967 176.000 0.020 0.000 0.944 79 Q CA 0.787 56.593 55.803 0.006 0.000 0.908 79 Q CB 0.241 28.978 28.738 -0.002 0.000 1.002 79 Q HN 0.966 nan 8.270 nan 0.000 0.493 80 G N -1.207 107.614 108.800 0.035 0.000 2.466 80 G HA2 0.471 4.431 3.960 0.001 0.000 0.291 80 G HA3 0.471 4.431 3.960 0.001 0.000 0.291 80 G C -0.713 174.220 174.900 0.056 0.000 1.460 80 G CA -0.150 44.973 45.100 0.038 0.000 0.791 80 G HN 0.278 nan 8.290 nan 0.000 0.505 81 G N -0.416 108.417 108.800 0.055 0.000 2.627 81 G HA2 0.141 4.102 3.960 0.001 0.000 0.214 81 G HA3 0.141 4.102 3.960 0.001 0.000 0.214 81 G C -2.432 172.526 174.900 0.097 0.000 1.331 81 G CA 0.008 45.157 45.100 0.082 0.000 0.891 81 G HN 1.113 nan 8.290 nan 0.000 0.539 82 P HA 0.324 nan 4.420 nan 0.000 0.231 82 P C 0.695 178.058 177.300 0.105 0.000 1.756 82 P CA -0.171 62.995 63.100 0.110 0.000 0.990 82 P CB -0.868 30.913 31.700 0.136 0.000 1.973 83 c N 1.496 120.144 118.600 0.081 0.000 2.741 83 c HA 0.067 4.638 4.570 0.001 0.000 0.403 83 c C 2.412 176.527 174.090 0.042 0.000 1.282 83 c CA -0.238 56.133 56.329 0.069 0.000 2.053 83 c CB -0.294 42.245 42.510 0.049 0.000 2.731 83 c HN 0.480 nan 8.230 nan 0.000 0.680 84 R N 0.896 121.418 120.500 0.037 0.000 2.193 84 R HA 0.084 4.424 4.340 0.001 0.000 0.213 84 R C 0.972 177.270 176.300 -0.003 0.000 1.055 84 R CA 0.713 56.823 56.100 0.016 0.000 0.995 84 R CB -0.183 30.129 30.300 0.020 0.000 0.893 84 R HN 0.813 nan 8.270 nan 0.000 0.459 85 A N 1.388 124.208 122.820 0.000 0.000 2.346 85 A HA 0.091 4.411 4.320 0.001 0.000 0.252 85 A C -0.400 177.166 177.584 -0.030 0.000 1.089 85 A CA -0.281 51.750 52.037 -0.011 0.000 0.797 85 A CB 0.331 19.335 19.000 0.007 0.000 1.047 85 A HN 0.064 nan 8.150 nan 0.000 0.494 86 D N 0.769 121.127 120.400 -0.070 0.000 2.225 86 D HA 0.338 4.978 4.640 0.001 0.000 0.248 86 D C -0.511 175.807 176.300 0.031 0.000 1.096 86 D CA 0.064 53.970 54.000 -0.157 0.000 0.863 86 D CB 1.123 41.599 40.800 -0.540 0.000 1.156 86 D HN 0.182 nan 8.370 nan 0.000 0.450 87 I N 3.454 124.094 120.570 0.117 0.000 2.312 87 I HA 0.065 4.235 4.170 0.001 0.000 0.290 87 I C 0.963 177.342 176.117 0.436 0.000 1.008 87 I CA -0.796 60.631 61.300 0.213 0.000 1.226 87 I CB 0.653 38.721 38.000 0.113 0.000 1.371 87 I HN 0.174 nan 8.210 nan 0.000 0.468 88 K N 6.255 126.873 120.400 0.364 0.000 2.117 88 K HA 0.698 5.019 4.320 0.001 0.000 0.240 88 K C -0.030 176.606 176.600 0.060 0.000 1.031 88 K CA -0.245 56.129 56.287 0.146 0.000 0.909 88 K CB 1.290 33.792 32.500 0.005 0.000 1.097 88 K HN 0.831 nan 8.250 nan 0.000 0.492 89 c N -5.221 113.359 118.600 -0.034 0.000 3.056 89 c HA 0.697 5.267 4.570 0.001 0.000 0.336 89 c C 0.388 174.450 174.090 -0.047 0.000 1.356 89 c CA -0.186 56.134 56.329 -0.014 0.000 1.216 89 c CB 0.114 42.639 42.510 0.023 0.000 1.391 89 c HN 1.439 nan 8.230 nan 0.000 0.445 90 G N 0.945 109.724 108.800 -0.035 0.000 2.632 90 G HA2 0.157 4.117 3.960 0.001 0.000 0.224 90 G HA3 0.157 4.117 3.960 0.001 0.000 0.224 90 G C 0.843 175.718 174.900 -0.042 0.000 1.341 90 G CA 0.930 46.004 45.100 -0.043 0.000 0.880 90 G HN 2.657 nan 8.290 nan 0.000 0.566 91 S N -0.922 114.752 115.700 -0.042 0.000 2.392 91 S HA -0.181 4.289 4.470 0.001 0.000 0.232 91 S C 1.287 175.868 174.600 -0.031 0.000 1.041 91 S CA 2.433 60.614 58.200 -0.033 0.000 1.026 91 S CB -0.265 62.917 63.200 -0.030 0.000 0.845 91 S HN 0.945 nan 8.310 nan 0.000 0.465 92 Q N 1.467 121.243 119.800 -0.040 0.000 2.678 92 Q HA 0.744 5.084 4.340 0.001 0.000 0.222 92 Q C 0.334 176.304 176.000 -0.049 0.000 1.281 92 Q CA 0.413 56.190 55.803 -0.044 0.000 0.994 92 Q CB 0.444 29.144 28.738 -0.064 0.000 1.452 92 Q HN 0.568 nan 8.270 nan 0.000 0.570 93 A N 0.513 123.314 122.820 -0.032 0.000 2.415 93 A HA 0.402 4.722 4.320 0.001 0.000 0.219 93 A C 1.009 178.582 177.584 -0.018 0.000 2.885 93 A CA -0.103 51.919 52.037 -0.024 0.000 1.556 93 A CB -0.747 18.238 19.000 -0.026 0.000 0.194 93 A HN 0.999 nan 8.150 nan 0.000 0.541 94 G N -0.275 108.513 108.800 -0.020 0.000 2.203 94 G HA2 0.449 4.410 3.960 0.001 0.000 0.231 94 G HA3 0.449 4.410 3.960 0.001 0.000 0.231 94 G C 1.553 176.440 174.900 -0.021 0.000 1.058 94 G CA 0.771 45.860 45.100 -0.017 0.000 0.781 94 G HN 2.677 nan 8.290 nan 0.000 0.496 95 G N -1.124 107.661 108.800 -0.025 0.000 2.920 95 G HA2 0.236 4.196 3.960 0.001 0.000 0.210 95 G HA3 0.236 4.196 3.960 0.001 0.000 0.210 95 G C -0.378 174.505 174.900 -0.028 0.000 0.806 95 G CA 0.801 45.884 45.100 -0.029 0.000 0.853 95 G HN 1.266 nan 8.290 nan 0.000 0.333 96 K N 1.050 121.434 120.400 -0.028 0.000 2.498 96 K HA 0.720 5.040 4.320 0.001 0.000 0.254 96 K C 0.342 176.928 176.600 -0.023 0.000 0.933 96 K CA -1.021 55.252 56.287 -0.023 0.000 0.806 96 K CB 1.404 33.896 32.500 -0.014 0.000 1.301 96 K HN 0.952 nan 8.250 nan 0.000 0.432 97 L N 0.304 121.512 121.223 -0.026 0.000 2.334 97 L HA 0.662 5.003 4.340 0.001 0.000 0.275 97 L C -0.202 176.662 176.870 -0.009 0.000 1.036 97 L CA -1.050 53.773 54.840 -0.028 0.000 0.807 97 L CB 1.460 43.487 42.059 -0.054 0.000 1.231 97 L HN 0.418 nan 8.230 nan 0.000 0.438 98 c N 2.412 121.012 118.600 0.001 0.000 2.700 98 c HA 0.342 4.913 4.570 0.001 0.000 0.397 98 c C -1.455 172.640 174.090 0.009 0.000 1.301 98 c CA -0.221 56.118 56.329 0.016 0.000 2.219 98 c CB -0.165 42.361 42.510 0.027 0.000 2.699 98 c HN 0.704 nan 8.230 nan 0.000 0.669 99 P HA 0.238 nan 4.420 nan 0.000 0.285 99 P C -0.615 176.693 177.300 0.015 0.000 1.269 99 P CA -0.172 62.935 63.100 0.011 0.000 0.844 99 P CB 0.440 32.147 31.700 0.013 0.000 1.094 100 N N 1.653 120.362 118.700 0.015 0.000 2.725 100 N HA -0.194 4.546 4.740 0.001 0.000 0.251 100 N C -0.459 175.069 175.510 0.031 0.000 1.031 100 N CA 0.734 53.795 53.050 0.019 0.000 0.720 100 N CB -1.935 36.558 38.487 0.011 0.000 0.930 100 N HN 0.477 nan 8.380 nan 0.000 0.543 101 N N -1.517 117.215 118.700 0.053 0.000 2.705 101 N HA -0.244 4.496 4.740 0.001 0.000 0.255 101 N C -0.552 174.995 175.510 0.062 0.000 1.008 101 N CA 0.871 53.975 53.050 0.090 0.000 0.742 101 N CB -0.933 37.620 38.487 0.109 0.000 0.906 101 N HN 0.545 nan 8.380 nan 0.000 0.541 102 L N 0.199 121.446 121.223 0.040 0.000 2.325 102 L HA 0.313 4.653 4.340 0.001 0.000 0.279 102 L C 0.702 177.597 176.870 0.042 0.000 1.054 102 L CA -0.615 54.236 54.840 0.019 0.000 0.804 102 L CB 1.452 43.508 42.059 -0.005 0.000 1.200 102 L HN 0.188 nan 8.230 nan 0.000 0.436 103 c N 1.914 120.546 118.600 0.052 0.000 2.536 103 c HA 0.189 4.760 4.570 0.001 0.000 0.396 103 c C 0.496 174.660 174.090 0.123 0.000 1.279 103 c CA -0.880 55.507 56.329 0.096 0.000 2.148 103 c CB 0.380 42.974 42.510 0.141 0.000 2.584 103 c HN 0.787 nan 8.230 nan 0.000 0.579 104 c N 4.935 123.595 118.600 0.099 0.000 2.264 104 c HA 0.579 5.149 4.570 0.001 0.000 0.324 104 c C 0.900 175.034 174.090 0.074 0.000 1.267 104 c CA -0.356 56.032 56.329 0.098 0.000 1.618 104 c CB -1.106 41.426 42.510 0.036 0.000 2.278 104 c HN 1.088 nan 8.230 nan 0.000 0.499 105 S N 4.901 120.680 115.700 0.131 0.000 2.606 105 S HA 0.118 4.588 4.470 0.001 0.000 0.257 105 S C 0.981 175.443 174.600 -0.229 0.000 1.327 105 S CA -0.200 57.977 58.200 -0.039 0.000 0.984 105 S CB 0.539 63.739 63.200 -0.001 0.000 0.941 105 S HN 0.859 nan 8.310 nan 0.000 0.576 106 Q N -0.057 119.393 119.800 -0.584 0.000 2.135 106 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 106 Q C 1.633 177.284 176.000 -0.583 0.000 0.981 106 Q CA 1.860 57.190 55.803 -0.788 0.000 0.856 106 Q CB -0.327 27.490 28.738 -1.535 0.000 0.902 106 Q HN 0.907 nan 8.270 nan 0.000 0.425 107 W N 0.237 121.531 121.300 -0.009 0.000 2.721 107 W HA 0.071 4.731 4.660 0.000 0.000 0.245 107 W C 1.051 177.486 176.519 -0.140 0.000 1.276 107 W CA 0.050 57.382 57.345 -0.020 0.000 1.342 107 W CB 0.085 29.581 29.460 0.061 0.000 1.135 107 W HN 0.267 nan 8.180 nan 0.000 0.654 108 G N -0.433 108.357 108.800 -0.017 0.000 2.203 108 G HA2 -0.285 3.675 3.960 0.001 0.000 0.231 108 G HA3 -0.285 3.675 3.960 0.001 0.000 0.231 108 G C -0.893 173.823 174.900 -0.307 0.000 1.058 108 G CA -0.512 44.486 45.100 -0.170 0.000 0.781 108 G HN 0.215 nan 8.290 nan 0.000 0.496 109 Y N -1.112 119.292 120.300 0.173 0.000 2.492 109 Y HA 0.606 5.156 4.550 0.001 0.000 0.346 109 Y C 0.936 176.975 175.900 0.232 0.000 0.997 109 Y CA -1.530 56.693 58.100 0.204 0.000 1.025 109 Y CB 1.303 39.925 38.460 0.271 0.000 1.263 109 Y HN 0.325 nan 8.280 nan 0.000 0.454 110 c N 1.697 120.500 118.600 0.339 0.000 2.604 110 c HA 0.875 5.445 4.570 0.001 0.000 0.396 110 c C 0.925 174.948 174.090 -0.112 0.000 1.282 110 c CA 0.347 56.758 56.329 0.136 0.000 2.292 110 c CB -0.028 42.522 42.510 0.067 0.000 2.633 110 c HN 1.018 nan 8.230 nan 0.000 0.620 111 G N 1.125 109.719 108.800 -0.344 0.000 2.315 111 G HA2 0.499 4.459 3.960 0.001 0.000 0.294 111 G HA3 0.499 4.459 3.960 0.001 0.000 0.294 111 G C -2.424 172.156 174.900 -0.533 0.000 1.300 111 G CA -0.414 44.059 45.100 -1.045 0.000 0.843 111 G HN 0.487 nan 8.290 nan 0.000 0.527 112 L N 0.361 121.296 121.223 -0.481 0.000 2.455 112 L HA 0.923 5.263 4.340 0.001 0.000 0.264 112 L C 0.548 177.483 176.870 0.109 0.000 0.968 112 L CA 0.697 55.494 54.840 -0.072 0.000 0.827 112 L CB 1.201 43.222 42.059 -0.064 0.000 1.317 112 L HN 2.370 nan 8.230 nan 0.000 0.407 113 G N 1.406 110.317 108.800 0.186 0.000 2.392 113 G HA2 0.076 4.036 3.960 0.001 0.000 0.677 113 G HA3 0.076 4.036 3.960 0.001 0.000 0.677 113 G C 0.539 175.569 174.900 0.217 0.000 1.334 113 G CA 0.105 45.329 45.100 0.206 0.000 0.961 113 G HN 0.950 nan 8.290 nan 0.000 0.616 114 S N -0.187 115.592 115.700 0.131 0.000 2.378 114 S HA -0.273 4.198 4.470 0.001 0.000 0.229 114 S C 1.746 176.368 174.600 0.038 0.000 1.052 114 S CA 2.551 60.795 58.200 0.073 0.000 1.084 114 S CB -0.512 62.716 63.200 0.047 0.000 0.950 114 S HN 0.832 nan 8.310 nan 0.000 0.440 115 E N 0.830 121.026 120.200 -0.007 0.000 2.265 115 E HA 0.024 4.374 4.350 0.001 0.000 0.196 115 E C 1.465 177.846 176.600 -0.365 0.000 0.996 115 E CA 1.369 57.632 56.400 -0.228 0.000 0.832 115 E CB -0.319 29.115 29.700 -0.444 0.000 0.756 115 E HN 0.794 nan 8.360 nan 0.000 0.491 116 F N -1.972 118.001 119.950 0.037 0.000 2.514 116 F HA 0.094 4.622 4.527 0.000 0.000 0.281 116 F C 1.903 177.703 175.800 -0.000 0.000 1.060 116 F CA 0.000 58.017 58.000 0.027 0.000 1.397 116 F CB -0.149 38.882 39.000 0.051 0.000 1.129 116 F HN 0.004 nan 8.300 nan 0.000 0.620 117 c N 0.384 119.106 118.600 0.203 0.000 2.533 117 c HA 0.285 4.856 4.570 0.001 0.000 0.272 117 c C 2.319 176.440 174.090 0.051 0.000 1.371 117 c CA 0.131 56.526 56.329 0.110 0.000 1.758 117 c CB -1.652 40.920 42.510 0.103 0.000 1.972 117 c HN 0.509 nan 8.230 nan 0.000 0.522 118 G N 0.308 109.127 108.800 0.032 0.000 2.597 118 G HA2 0.130 4.090 3.960 0.001 0.000 0.194 118 G HA3 0.130 4.090 3.960 0.001 0.000 0.194 118 G C -0.236 174.646 174.900 -0.030 0.000 1.625 118 G CA 0.077 45.177 45.100 0.001 0.000 1.050 118 G HN 0.366 nan 8.290 nan 0.000 0.531 119 E N -0.160 120.012 120.200 -0.047 0.000 2.376 119 E HA 0.420 4.770 4.350 0.001 0.000 0.266 119 E C 1.022 177.540 176.600 -0.137 0.000 1.009 119 E CA 1.208 57.567 56.400 -0.070 0.000 0.902 119 E CB 0.398 30.068 29.700 -0.050 0.000 0.972 119 E HN 1.131 nan 8.360 nan 0.000 0.439 120 G N 3.183 111.903 108.800 -0.133 0.000 2.213 120 G HA2 -0.310 3.650 3.960 0.001 0.000 0.236 120 G HA3 -0.310 3.650 3.960 0.001 0.000 0.236 120 G C 0.585 175.380 174.900 -0.174 0.000 0.991 120 G CA -0.180 44.802 45.100 -0.197 0.000 0.629 120 G HN 0.799 nan 8.290 nan 0.000 0.517 121 c N 1.426 119.957 118.600 -0.115 0.000 2.465 121 c HA 0.353 4.924 4.570 0.001 0.000 0.402 121 c C 2.006 176.066 174.090 -0.050 0.000 1.448 121 c CA 1.440 57.733 56.329 -0.060 0.000 1.589 121 c CB 0.021 42.526 42.510 -0.008 0.000 2.535 121 c HN 0.647 nan 8.230 nan 0.000 0.600 122 Q N 2.414 122.189 119.800 -0.042 0.000 2.396 122 Q HA 0.169 4.510 4.340 0.001 0.000 0.209 122 Q C -0.058 175.923 176.000 -0.031 0.000 0.906 122 Q CA 0.578 56.356 55.803 -0.041 0.000 0.927 122 Q CB 0.184 28.892 28.738 -0.051 0.000 1.069 122 Q HN 0.979 nan 8.270 nan 0.000 0.523 123 N N -2.212 116.480 118.700 -0.014 0.000 4.104 123 N HA 0.454 5.194 4.740 0.001 0.000 0.214 123 N C -0.370 175.148 175.510 0.013 0.000 1.270 123 N CA -0.162 52.869 53.050 -0.031 0.000 0.894 123 N CB 0.496 38.944 38.487 -0.064 0.000 1.495 123 N HN 0.077 nan 8.380 nan 0.000 0.506 124 G N -0.394 108.422 108.800 0.027 0.000 2.500 124 G HA2 0.402 4.362 3.960 0.001 0.000 0.209 124 G HA3 0.402 4.362 3.960 0.001 0.000 0.209 124 G C -0.303 174.734 174.900 0.229 0.000 1.283 124 G CA 0.097 45.269 45.100 0.120 0.000 0.960 124 G HN 1.700 nan 8.290 nan 0.000 0.528 125 A N -0.511 122.403 122.820 0.157 0.000 2.810 125 A HA 0.461 4.781 4.320 0.001 0.000 0.247 125 A C 1.126 178.755 177.584 0.075 0.000 1.576 125 A CA 0.869 52.964 52.037 0.097 0.000 1.294 125 A CB -1.391 17.632 19.000 0.038 0.000 0.976 125 A HN 1.621 nan 8.150 nan 0.000 0.631 126 c N 1.316 119.974 118.600 0.098 0.000 2.590 126 c HA 0.156 4.727 4.570 0.001 0.000 0.411 126 c C 1.961 176.080 174.090 0.048 0.000 1.420 126 c CA 0.627 56.997 56.329 0.068 0.000 1.643 126 c CB -0.849 41.699 42.510 0.063 0.000 2.528 126 c HN 0.820 nan 8.230 nan 0.000 0.606 127 S N 0.735 116.458 115.700 0.039 0.000 2.660 127 S HA -0.045 4.425 4.470 0.001 0.000 0.227 127 S C 1.288 175.905 174.600 0.028 0.000 0.948 127 S CA 0.410 58.629 58.200 0.030 0.000 0.948 127 S CB -0.517 62.701 63.200 0.030 0.000 0.779 127 S HN 0.926 nan 8.310 nan 0.000 0.487 128 T N -1.711 112.860 114.554 0.027 0.000 2.995 128 T HA 0.006 4.356 4.350 0.001 0.000 0.269 128 T C 0.611 175.330 174.700 0.032 0.000 1.091 128 T CA 0.633 62.746 62.100 0.022 0.000 1.128 128 T CB -0.729 68.147 68.868 0.012 0.000 0.891 128 T HN 0.353 nan 8.240 nan 0.000 0.492 129 D N 1.055 121.480 120.400 0.042 0.000 2.697 129 D HA -0.108 4.532 4.640 0.001 0.000 0.238 129 D C -0.876 175.462 176.300 0.062 0.000 1.152 129 D CA 0.382 54.417 54.000 0.058 0.000 0.666 129 D CB -1.007 39.831 40.800 0.064 0.000 1.037 129 D HN 0.321 nan 8.370 nan 0.000 0.423 130 K N 1.575 122.007 120.400 0.054 0.000 2.379 130 K HA 0.274 4.595 4.320 0.001 0.000 0.284 130 K C -1.865 174.772 176.600 0.063 0.000 1.044 130 K CA -1.292 55.024 56.287 0.049 0.000 0.974 130 K CB 0.336 32.855 32.500 0.032 0.000 0.962 130 K HN 0.286 nan 8.250 nan 0.000 0.474 131 P HA 0.108 nan 4.420 nan 0.000 0.271 131 P C -0.139 177.194 177.300 0.055 0.000 1.218 131 P CA -0.376 62.769 63.100 0.075 0.000 0.780 131 P CB 0.641 32.384 31.700 0.071 0.000 0.901 132 c N -0.403 118.228 118.600 0.053 0.000 3.157 132 c HA 0.996 5.567 4.570 0.001 0.000 0.368 132 c C 0.755 174.858 174.090 0.023 0.000 1.623 132 c CA 0.229 56.577 56.329 0.032 0.000 1.530 132 c CB 0.686 43.214 42.510 0.030 0.000 2.152 132 c HN 0.944 nan 8.230 nan 0.000 0.456 133 G N 0.940 109.745 108.800 0.009 0.000 2.627 133 G HA2 -0.094 3.866 3.960 0.001 0.000 0.214 133 G HA3 -0.094 3.866 3.960 0.001 0.000 0.214 133 G C 0.246 175.148 174.900 0.003 0.000 1.331 133 G CA 0.493 45.593 45.100 0.001 0.000 0.891 133 G HN 1.409 nan 8.290 nan 0.000 0.539 134 K N -0.909 119.491 120.400 -0.000 0.000 2.063 134 K HA -0.057 4.264 4.320 0.001 0.000 0.208 134 K C 0.931 177.537 176.600 0.009 0.000 1.048 134 K CA 2.186 58.474 56.287 0.002 0.000 0.928 134 K CB -0.095 32.406 32.500 0.000 0.000 0.713 134 K HN 0.301 nan 8.250 nan 0.000 0.442 135 D N 0.650 121.058 120.400 0.015 0.000 2.676 135 D HA 0.202 4.842 4.640 0.001 0.000 0.239 135 D C -0.397 175.916 176.300 0.022 0.000 1.213 135 D CA 0.334 54.346 54.000 0.021 0.000 0.835 135 D CB 0.838 41.655 40.800 0.030 0.000 1.009 135 D HN 0.448 nan 8.370 nan 0.000 0.479 136 A N -0.715 122.115 122.820 0.017 0.000 3.241 136 A HA 0.528 4.848 4.320 0.001 0.000 0.198 136 A C 1.315 178.905 177.584 0.011 0.000 1.003 136 A CA -0.027 52.020 52.037 0.017 0.000 1.134 136 A CB -0.215 18.799 19.000 0.023 0.000 1.289 136 A HN 0.134 nan 8.150 nan 0.000 0.623 137 G N -0.435 108.370 108.800 0.008 0.000 2.228 137 G HA2 0.096 4.056 3.960 0.001 0.000 0.270 137 G HA3 0.096 4.056 3.960 0.001 0.000 0.270 137 G C 1.742 176.643 174.900 0.002 0.000 0.976 137 G CA 1.274 46.376 45.100 0.004 0.000 0.636 137 G HN 2.555 nan 8.290 nan 0.000 0.542 138 G N -1.001 107.801 108.800 0.003 0.000 2.255 138 G HA2 -0.147 3.813 3.960 0.001 0.000 0.239 138 G HA3 -0.147 3.813 3.960 0.001 0.000 0.239 138 G C 0.067 174.966 174.900 -0.001 0.000 1.083 138 G CA 1.008 46.108 45.100 -0.000 0.000 0.826 138 G HN 1.066 nan 8.290 nan 0.000 0.493 139 R N 0.019 120.521 120.500 0.003 0.000 2.491 139 R HA 0.504 4.844 4.340 0.001 0.000 0.283 139 R C 1.085 177.386 176.300 0.001 0.000 1.072 139 R CA 0.273 56.374 56.100 0.002 0.000 1.048 139 R CB 0.650 30.954 30.300 0.007 0.000 0.983 139 R HN 0.573 nan 8.270 nan 0.000 0.450 140 V N 1.410 121.320 119.914 -0.005 0.000 2.966 140 V HA 0.467 4.587 4.120 0.001 0.000 0.317 140 V C 0.324 176.414 176.094 -0.007 0.000 1.070 140 V CA -1.123 61.172 62.300 -0.008 0.000 1.008 140 V CB 1.301 33.113 31.823 -0.018 0.000 1.070 140 V HN 0.791 nan 8.190 nan 0.000 0.457 141 c N 1.676 120.273 118.600 -0.006 0.000 2.403 141 c HA 0.709 5.279 4.570 0.001 0.000 0.361 141 c C 1.231 175.274 174.090 -0.077 0.000 1.274 141 c CA 0.282 56.608 56.329 -0.004 0.000 2.433 141 c CB 0.777 43.320 42.510 0.055 0.000 2.323 141 c HN 1.186 nan 8.230 nan 0.000 0.614 142 T N -1.381 113.092 114.554 -0.134 0.000 2.862 142 T HA 0.333 4.683 4.350 0.001 0.000 0.276 142 T C 0.282 174.680 174.700 -0.503 0.000 0.974 142 T CA -0.286 61.674 62.100 -0.233 0.000 0.966 142 T CB 0.134 68.888 68.868 -0.190 0.000 1.072 142 T HN 0.768 nan 8.240 nan 0.000 0.538 143 N N 0.256 118.683 118.700 -0.455 0.000 2.690 143 N HA -0.284 4.456 4.740 0.001 0.000 0.249 143 N C 0.426 175.671 175.510 -0.442 0.000 1.125 143 N CA 1.070 53.790 53.050 -0.550 0.000 0.794 143 N CB -1.684 36.218 38.487 -0.974 0.000 1.152 143 N HN 0.969 nan 8.380 nan 0.000 0.571 144 N N -3.027 115.499 118.700 -0.290 0.000 2.782 144 N HA -0.229 4.511 4.740 0.001 0.000 0.251 144 N C -0.914 174.573 175.510 -0.037 0.000 1.101 144 N CA 0.798 53.770 53.050 -0.130 0.000 0.764 144 N CB -0.979 37.461 38.487 -0.079 0.000 1.122 144 N HN 0.429 nan 8.380 nan 0.000 0.561 145 Y N 0.079 120.350 120.300 -0.049 0.000 2.607 145 Y HA 0.073 4.623 4.550 0.001 0.000 0.348 145 Y C 1.379 177.241 175.900 -0.063 0.000 1.261 145 Y CA -0.880 57.176 58.100 -0.073 0.000 1.480 145 Y CB 0.239 38.639 38.460 -0.099 0.000 1.358 145 Y HN 0.122 nan 8.280 nan 0.000 0.630 146 c N 2.174 120.844 118.600 0.116 0.000 2.499 146 c HA 0.189 4.760 4.570 0.001 0.000 0.386 146 c C 0.677 174.802 174.090 0.059 0.000 1.293 146 c CA -1.306 55.061 56.329 0.063 0.000 1.884 146 c CB -0.583 41.970 42.510 0.073 0.000 2.509 146 c HN 0.866 nan 8.230 nan 0.000 0.566 147 c N 6.417 125.034 118.600 0.028 0.000 2.289 147 c HA 0.418 4.989 4.570 0.001 0.000 0.340 147 c C 1.231 175.273 174.090 -0.080 0.000 1.152 147 c CA -0.271 56.063 56.329 0.008 0.000 1.650 147 c CB -1.930 40.578 42.510 -0.003 0.000 2.203 147 c HN 1.078 nan 8.230 nan 0.000 0.511 148 S N 4.818 120.433 115.700 -0.142 0.000 2.592 148 S HA 0.017 4.488 4.470 0.001 0.000 0.256 148 S C 1.279 175.500 174.600 -0.631 0.000 1.369 148 S CA 0.040 57.881 58.200 -0.598 0.000 0.984 148 S CB 0.436 62.739 63.200 -1.494 0.000 0.919 148 S HN 0.893 nan 8.310 nan 0.000 0.576 149 K N 0.078 119.957 120.400 -0.868 0.000 2.280 149 K HA -0.030 4.290 4.320 0.001 0.000 0.202 149 K C 0.474 176.847 176.600 -0.379 0.000 1.047 149 K CA 1.203 57.179 56.287 -0.518 0.000 0.942 149 K CB -0.096 32.176 32.500 -0.380 0.000 0.739 149 K HN 0.868 nan 8.250 nan 0.000 0.457 150 W N 0.723 122.016 121.300 -0.012 0.000 3.269 150 W HA 0.375 5.036 4.660 0.001 0.000 0.413 150 W C 0.363 176.896 176.519 0.023 0.000 1.057 150 W CA -0.304 57.039 57.345 -0.004 0.000 1.953 150 W CB -0.994 28.452 29.460 -0.023 0.000 1.053 150 W HN 0.159 nan 8.180 nan 0.000 0.753 151 G N 2.065 110.888 108.800 0.037 0.000 2.366 151 G HA2 -0.226 3.734 3.960 0.001 0.000 0.299 151 G HA3 -0.226 3.734 3.960 0.001 0.000 0.299 151 G C -0.177 174.806 174.900 0.139 0.000 1.020 151 G CA 0.866 46.005 45.100 0.065 0.000 1.026 151 G HN 0.288 nan 8.290 nan 0.000 0.512 152 S N -1.411 114.393 115.700 0.173 0.000 2.538 152 S HA 0.614 5.084 4.470 0.001 0.000 0.288 152 S C 0.357 175.114 174.600 0.262 0.000 1.108 152 S CA -0.361 58.018 58.200 0.297 0.000 0.971 152 S CB 1.102 64.653 63.200 0.585 0.000 1.041 152 S HN 0.724 nan 8.310 nan 0.000 0.483 153 c N 3.695 122.384 118.600 0.148 0.000 2.435 153 c HA 0.913 5.484 4.570 0.001 0.000 0.375 153 c C 1.143 175.031 174.090 -0.337 0.000 1.281 153 c CA -0.121 56.219 56.329 0.018 0.000 1.963 153 c CB -0.357 42.217 42.510 0.107 0.000 2.490 153 c HN 1.019 nan 8.230 nan 0.000 0.557 154 G N 1.971 110.369 108.800 -0.670 0.000 2.554 154 G HA2 0.690 4.650 3.960 0.001 0.000 0.306 154 G HA3 0.690 4.650 3.960 0.001 0.000 0.306 154 G C -1.849 172.573 174.900 -0.796 0.000 1.320 154 G CA -0.503 43.821 45.100 -1.294 0.000 0.800 154 G HN 0.604 nan 8.290 nan 0.000 0.481 155 I N 0.341 120.542 120.570 -0.614 0.000 2.534 155 I HA 0.716 4.886 4.170 0.001 0.000 0.288 155 I C 0.324 176.440 176.117 -0.002 0.000 1.077 155 I CA -0.177 61.010 61.300 -0.188 0.000 1.051 155 I CB 2.070 39.974 38.000 -0.161 0.000 1.234 155 I HN 1.306 nan 8.210 nan 0.000 0.425 156 G N 5.617 114.493 108.800 0.126 0.000 2.368 156 G HA2 0.112 4.072 3.960 0.001 0.000 0.302 156 G HA3 0.112 4.072 3.960 0.001 0.000 0.302 156 G C -3.055 171.947 174.900 0.169 0.000 1.329 156 G CA -0.674 44.529 45.100 0.172 0.000 0.935 156 G HN 0.316 nan 8.290 nan 0.000 0.590 157 P HA 0.021 nan 4.420 nan 0.000 0.215 157 P C 2.129 179.462 177.300 0.055 0.000 1.157 157 P CA 2.109 65.251 63.100 0.070 0.000 0.863 157 P CB -0.009 31.723 31.700 0.054 0.000 0.787 158 G N -2.191 106.647 108.800 0.064 0.000 2.499 158 G HA2 -0.255 3.706 3.960 0.001 0.000 0.221 158 G HA3 -0.255 3.706 3.960 0.001 0.000 0.221 158 G C 0.894 175.620 174.900 -0.289 0.000 1.109 158 G CA 0.932 46.023 45.100 -0.014 0.000 0.749 158 G HN 0.283 nan 8.290 nan 0.000 0.568 159 Y N -1.140 119.130 120.300 -0.050 0.000 2.472 159 Y HA 0.148 4.698 4.550 0.000 0.000 0.288 159 Y C 2.829 178.635 175.900 -0.156 0.000 1.154 159 Y CA 0.164 58.147 58.100 -0.194 0.000 1.238 159 Y CB -0.240 38.159 38.460 -0.102 0.000 1.287 159 Y HN 0.136 nan 8.280 nan 0.000 0.524 160 c N 0.238 118.901 118.600 0.105 0.000 2.468 160 c HA 0.164 4.734 4.570 0.001 0.000 0.277 160 c C 2.303 176.394 174.090 0.001 0.000 1.400 160 c CA 0.672 57.026 56.329 0.042 0.000 1.770 160 c CB -1.523 41.020 42.510 0.055 0.000 1.905 160 c HN 0.672 nan 8.230 nan 0.000 0.519 161 G N 0.364 109.158 108.800 -0.010 0.000 3.142 161 G HA2 0.414 4.374 3.960 0.001 0.000 0.178 161 G HA3 0.414 4.374 3.960 0.001 0.000 0.178 161 G C 0.429 175.304 174.900 -0.042 0.000 1.941 161 G CA 0.494 45.583 45.100 -0.018 0.000 0.902 161 G HN 0.563 nan 8.290 nan 0.000 0.517 162 A N -0.298 122.498 122.820 -0.041 0.000 2.537 162 A HA 0.470 4.790 4.320 0.001 0.000 0.260 162 A C 1.470 179.002 177.584 -0.087 0.000 1.082 162 A CA 1.089 53.100 52.037 -0.044 0.000 0.765 162 A CB -1.081 17.909 19.000 -0.016 0.000 1.019 162 A HN 2.333 nan 8.150 nan 0.000 0.507 163 G N 1.205 109.960 108.800 -0.076 0.000 2.221 163 G HA2 -0.224 3.736 3.960 0.001 0.000 0.265 163 G HA3 -0.224 3.736 3.960 0.001 0.000 0.265 163 G C 0.454 175.268 174.900 -0.144 0.000 1.041 163 G CA 0.283 45.323 45.100 -0.099 0.000 0.807 163 G HN 1.875 nan 8.290 nan 0.000 0.502 164 c N 0.602 119.133 118.600 -0.115 0.000 2.555 164 c HA 0.510 5.081 4.570 0.001 0.000 0.385 164 c C 1.948 175.991 174.090 -0.079 0.000 1.296 164 c CA 0.203 56.465 56.329 -0.111 0.000 1.757 164 c CB -0.150 42.321 42.510 -0.065 0.000 2.445 164 c HN 0.673 nan 8.230 nan 0.000 0.571 165 Q N 3.496 123.245 119.800 -0.086 0.000 2.083 165 Q HA 0.047 4.387 4.340 0.001 0.000 0.198 165 Q C 0.914 176.892 176.000 -0.036 0.000 0.969 165 Q CA 1.321 57.090 55.803 -0.056 0.000 0.838 165 Q CB -0.006 28.699 28.738 -0.055 0.000 0.900 165 Q HN 0.909 nan 8.270 nan 0.000 0.436 166 S N -2.144 113.537 115.700 -0.031 0.000 2.625 166 S HA 0.729 5.199 4.470 0.001 0.000 0.271 166 S C 0.055 174.651 174.600 -0.007 0.000 1.161 166 S CA -0.453 57.736 58.200 -0.017 0.000 0.820 166 S CB 1.978 65.170 63.200 -0.014 0.000 1.137 166 S HN 0.498 nan 8.310 nan 0.000 0.470 167 G N 0.354 109.150 108.800 -0.005 0.000 2.481 167 G HA2 0.223 4.183 3.960 0.001 0.000 0.230 167 G HA3 0.223 4.183 3.960 0.001 0.000 0.230 167 G C 0.285 175.189 174.900 0.006 0.000 1.210 167 G CA -0.012 45.090 45.100 0.003 0.000 0.936 167 G HN 2.002 nan 8.290 nan 0.000 0.583 168 G N 0.105 108.918 108.800 0.022 0.000 3.343 168 G HA2 0.497 4.457 3.960 0.001 0.000 0.279 168 G HA3 0.497 4.457 3.960 0.001 0.000 0.279 168 G C 0.525 175.436 174.900 0.019 0.000 0.919 168 G CA 0.673 45.785 45.100 0.020 0.000 1.812 168 G HN 1.086 nan 8.290 nan 0.000 0.584 169 c N 0.574 119.178 118.600 0.007 0.000 2.595 169 c HA 0.258 4.828 4.570 0.001 0.000 0.384 169 c C 0.502 174.594 174.090 0.002 0.000 1.289 169 c CA -0.724 55.605 56.329 0.001 0.000 2.372 169 c CB 1.188 43.690 42.510 -0.012 0.000 2.593 169 c HN 0.624 nan 8.230 nan 0.000 0.639 170 D N 0.851 121.251 120.400 0.001 0.000 3.071 170 D HA 0.334 4.974 4.640 0.001 0.000 0.259 170 D C 0.564 176.863 176.300 -0.002 0.000 1.331 170 D CA 0.347 54.349 54.000 0.002 0.000 0.861 170 D CB 0.264 41.069 40.800 0.008 0.000 1.059 170 D HN 0.777 nan 8.370 nan 0.000 0.486 171 G N 0.000 108.797 108.800 -0.005 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 171 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925