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 3ma9_1_L DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VVPGQTARIS cSGDNIPYEY ASWYQQKPGQ APVLVIYGDN DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcASWD SMTVDGVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.117 176.117 0.001 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 E N 6.355 126.561 120.200 0.009 0.000 2.246 3 E HA 0.607 4.957 4.350 0.001 0.000 0.266 3 E C -1.442 175.164 176.600 0.011 0.000 0.880 3 E CA -0.710 55.696 56.400 0.010 0.000 0.762 3 E CB 2.849 32.559 29.700 0.017 0.000 1.180 3 E HN 0.363 nan 8.360 nan 0.000 0.416 4 L N 2.736 123.963 121.223 0.007 0.000 2.287 4 L HA 0.429 4.769 4.340 0.001 0.000 0.287 4 L C -0.279 176.606 176.870 0.025 0.000 1.022 4 L CA -0.548 54.293 54.840 0.001 0.000 0.814 4 L CB 1.464 43.502 42.059 -0.035 0.000 1.217 4 L HN 0.462 nan 8.230 nan 0.000 0.420 5 T N 3.100 117.672 114.554 0.029 0.000 2.749 5 T HA 0.397 4.747 4.350 0.001 0.000 0.287 5 T C -0.268 174.466 174.700 0.058 0.000 0.970 5 T CA -0.481 61.644 62.100 0.042 0.000 0.980 5 T CB 1.259 70.149 68.868 0.036 0.000 0.924 5 T HN 0.496 nan 8.240 nan 0.000 0.456 6 Q N 3.133 122.975 119.800 0.070 0.000 2.345 6 Q HA 0.429 4.770 4.340 0.001 0.000 0.268 6 Q C -2.385 173.657 176.000 0.069 0.000 1.054 6 Q CA -2.427 53.433 55.803 0.095 0.000 0.835 6 Q CB 1.808 30.617 28.738 0.120 0.000 1.339 6 Q HN 0.392 nan 8.270 nan 0.000 0.447 7 P HA 0.045 nan 4.420 nan 0.000 0.268 7 P C -2.365 174.956 177.300 0.035 0.000 1.204 7 P CA -1.093 62.033 63.100 0.042 0.000 0.768 7 P CB 0.658 32.379 31.700 0.035 0.000 0.842 8 P HA -0.120 nan 4.420 nan 0.000 0.216 8 P C 0.501 177.809 177.300 0.015 0.000 1.150 8 P CA 1.595 64.704 63.100 0.016 0.000 0.837 8 P CB 0.110 31.817 31.700 0.012 0.000 0.786 9 S N -2.630 113.079 115.700 0.015 0.000 2.579 9 S HA 0.621 5.091 4.470 0.001 0.000 0.272 9 S C -1.205 173.403 174.600 0.014 0.000 1.141 9 S CA -0.779 57.431 58.200 0.018 0.000 0.843 9 S CB 1.796 65.002 63.200 0.010 0.000 1.122 9 S HN -0.217 nan 8.310 nan 0.000 0.468 10 V N 1.863 121.786 119.914 0.016 0.000 2.888 10 V HA 0.821 4.941 4.120 0.001 0.000 0.309 10 V C -0.616 175.482 176.094 0.007 0.000 1.114 10 V CA -0.536 61.763 62.300 -0.001 0.000 0.940 10 V CB 2.224 34.033 31.823 -0.023 0.000 1.021 10 V HN 1.235 nan 8.190 nan 0.000 0.426 11 S N 2.381 118.081 115.700 -0.000 0.000 2.568 11 S HA 0.962 5.433 4.470 0.001 0.000 0.293 11 S C -1.049 173.549 174.600 -0.004 0.000 1.089 11 S CA -0.840 57.367 58.200 0.011 0.000 0.945 11 S CB 2.290 65.503 63.200 0.023 0.000 1.077 11 S HN 0.578 nan 8.310 nan 0.000 0.485 12 V N 1.035 120.950 119.914 0.002 0.000 3.178 12 V HA 0.509 4.629 4.120 0.001 0.000 0.302 12 V C -0.888 175.205 176.094 -0.002 0.000 1.262 12 V CA -0.721 61.570 62.300 -0.015 0.000 1.030 12 V CB 2.422 34.219 31.823 -0.042 0.000 1.074 12 V HN 0.888 nan 8.190 nan 0.000 0.438 13 V N 4.277 124.184 119.914 -0.011 0.000 2.539 13 V HA 0.397 4.517 4.120 0.001 0.000 0.292 13 V C -2.273 173.811 176.094 -0.017 0.000 1.045 13 V CA -2.067 60.229 62.300 -0.006 0.000 0.945 13 V CB 1.980 33.798 31.823 -0.008 0.000 0.993 13 V HN 0.771 nan 8.190 nan 0.000 0.464 14 P HA 0.145 nan 4.420 nan 0.000 0.260 14 P C 0.904 178.187 177.300 -0.027 0.000 1.172 14 P CA 1.621 64.710 63.100 -0.019 0.000 0.760 14 P CB 0.327 32.020 31.700 -0.012 0.000 0.773 15 G N 1.531 110.307 108.800 -0.040 0.000 2.284 15 G HA2 -0.260 3.701 3.960 0.001 0.000 0.230 15 G HA3 -0.260 3.701 3.960 0.001 0.000 0.230 15 G C 0.314 175.182 174.900 -0.054 0.000 1.021 15 G CA -0.111 44.963 45.100 -0.045 0.000 0.619 15 G HN 0.666 nan 8.290 nan 0.000 0.510 16 Q N 1.670 121.438 119.800 -0.053 0.000 2.368 16 Q HA 0.504 4.845 4.340 0.001 0.000 0.237 16 Q C 0.787 176.737 176.000 -0.084 0.000 0.987 16 Q CA 0.495 56.263 55.803 -0.058 0.000 0.896 16 Q CB 0.562 29.272 28.738 -0.046 0.000 1.241 16 Q HN 0.544 nan 8.270 nan 0.000 0.485 17 T N -0.557 113.943 114.554 -0.090 0.000 2.889 17 T HA 0.668 5.019 4.350 0.001 0.000 0.291 17 T C -0.447 174.174 174.700 -0.131 0.000 0.995 17 T CA -0.595 61.432 62.100 -0.123 0.000 1.092 17 T CB 1.308 70.106 68.868 -0.117 0.000 0.954 17 T HN 0.587 nan 8.240 nan 0.000 0.506 18 A N 3.756 126.469 122.820 -0.178 0.000 2.324 18 A HA 0.786 5.107 4.320 0.001 0.000 0.330 18 A C 0.093 177.546 177.584 -0.218 0.000 1.165 18 A CA -1.065 50.860 52.037 -0.187 0.000 0.813 18 A CB 0.846 19.714 19.000 -0.220 0.000 1.197 18 A HN 0.911 nan 8.150 nan 0.000 0.484 19 R N 1.420 121.810 120.500 -0.184 0.000 2.514 19 R HA 0.529 4.870 4.340 0.001 0.000 0.296 19 R C -1.696 174.503 176.300 -0.168 0.000 1.012 19 R CA -0.256 55.733 56.100 -0.185 0.000 0.897 19 R CB 1.808 32.033 30.300 -0.125 0.000 1.184 19 R HN 0.692 nan 8.270 nan 0.000 0.440 20 I N 2.388 122.820 120.570 -0.230 0.000 2.410 20 I HA 0.217 4.388 4.170 0.001 0.000 0.286 20 I C 0.252 176.357 176.117 -0.020 0.000 1.009 20 I CA -0.516 60.696 61.300 -0.145 0.000 1.111 20 I CB 2.052 39.913 38.000 -0.232 0.000 1.262 20 I HN 0.580 nan 8.210 nan 0.000 0.443 21 S N 4.512 120.274 115.700 0.103 0.000 2.646 21 S HA 0.594 5.064 4.470 0.001 0.000 0.276 21 S C -0.501 174.287 174.600 0.314 0.000 1.222 21 S CA -0.676 57.637 58.200 0.189 0.000 1.014 21 S CB 1.901 65.156 63.200 0.091 0.000 0.991 21 S HN 0.752 nan 8.310 nan 0.000 0.533 22 c N 3.227 121.995 118.600 0.280 0.000 2.679 22 c HA 0.728 5.299 4.570 0.001 0.000 0.354 22 c C -0.407 173.713 174.090 0.051 0.000 1.067 22 c CA -0.294 56.116 56.329 0.135 0.000 1.317 22 c CB -0.095 42.386 42.510 -0.049 0.000 1.843 22 c HN 1.043 nan 8.230 nan 0.000 0.459 23 S N 3.525 119.248 115.700 0.037 0.000 2.472 23 S HA 0.892 5.363 4.470 0.001 0.000 0.303 23 S C 0.558 175.169 174.600 0.019 0.000 1.099 23 S CA 0.267 58.479 58.200 0.020 0.000 1.077 23 S CB 1.682 64.898 63.200 0.026 0.000 1.031 23 S HN 2.175 nan 8.310 nan 0.000 0.487 24 G N 1.194 110.010 108.800 0.026 0.000 3.033 24 G HA2 -0.103 3.857 3.960 0.001 0.000 0.208 24 G HA3 -0.103 3.857 3.960 0.001 0.000 0.208 24 G C -0.293 174.648 174.900 0.067 0.000 1.006 24 G CA -0.312 44.812 45.100 0.039 0.000 0.808 24 G HN 0.743 nan 8.290 nan 0.000 0.499 25 D N 1.335 121.788 120.400 0.088 0.000 2.382 25 D HA 0.422 5.062 4.640 0.001 0.000 0.240 25 D C 0.093 176.573 176.300 0.299 0.000 1.146 25 D CA 0.174 54.277 54.000 0.171 0.000 0.897 25 D CB 0.489 41.419 40.800 0.217 0.000 1.197 25 D HN 0.198 nan 8.370 nan 0.000 0.432 26 N N 0.777 119.605 118.700 0.214 0.000 2.402 26 N HA 0.343 5.084 4.740 0.001 0.000 0.294 26 N C -0.392 175.037 175.510 -0.134 0.000 1.203 26 N CA -0.645 52.468 53.050 0.105 0.000 0.838 26 N CB 1.135 39.651 38.487 0.047 0.000 1.306 26 N HN 0.407 nan 8.380 nan 0.000 0.510 27 I N -1.206 119.132 120.570 -0.387 0.000 2.752 27 I HA 0.269 4.440 4.170 0.001 0.000 0.287 27 I C -2.061 173.968 176.117 -0.146 0.000 1.188 27 I CA -1.233 59.741 61.300 -0.544 0.000 1.427 27 I CB -0.302 37.433 38.000 -0.442 0.000 1.365 27 I HN 0.186 nan 8.210 nan 0.000 0.585 28 P HA 0.234 nan 4.420 nan 0.000 0.286 28 P C -0.637 176.648 177.300 -0.025 0.000 1.269 28 P CA -0.196 62.827 63.100 -0.130 0.000 0.787 28 P CB 0.403 32.039 31.700 -0.106 0.000 0.920 29 Y N 0.658 121.010 120.300 0.087 0.000 2.571 29 Y HA -0.082 4.469 4.550 0.001 0.000 0.294 29 Y C 1.746 177.691 175.900 0.074 0.000 1.141 29 Y CA 0.784 58.936 58.100 0.086 0.000 1.308 29 Y CB -0.927 37.568 38.460 0.058 0.000 1.002 29 Y HN 0.453 nan 8.280 nan 0.000 0.551 30 E N -1.190 119.080 120.200 0.116 0.000 2.268 30 E HA -0.204 4.147 4.350 0.001 0.000 0.195 30 E C 1.020 177.658 176.600 0.063 0.000 0.995 30 E CA 0.972 57.394 56.400 0.036 0.000 0.836 30 E CB -0.378 29.267 29.700 -0.091 0.000 0.763 30 E HN 0.496 nan 8.360 nan 0.000 0.491 31 Y N 1.009 121.409 120.300 0.168 0.000 2.574 31 Y HA 0.003 4.554 4.550 0.001 0.000 0.294 31 Y C 1.216 177.264 175.900 0.247 0.000 1.142 31 Y CA 0.330 58.582 58.100 0.252 0.000 1.314 31 Y CB -0.349 38.275 38.460 0.274 0.000 0.991 31 Y HN -0.034 nan 8.280 nan 0.000 0.555 32 A N 0.014 123.000 122.820 0.276 0.000 2.287 32 A HA 0.642 4.963 4.320 0.001 0.000 0.273 32 A C 0.313 177.936 177.584 0.065 0.000 1.091 32 A CA 0.255 52.352 52.037 0.101 0.000 0.817 32 A CB 0.331 19.349 19.000 0.031 0.000 1.069 32 A HN 0.226 nan 8.150 nan 0.000 0.492 33 S N -1.394 114.255 115.700 -0.085 0.000 2.656 33 S HA 0.728 5.199 4.470 0.001 0.000 0.273 33 S C -1.465 172.950 174.600 -0.309 0.000 1.168 33 S CA -0.755 57.387 58.200 -0.098 0.000 0.817 33 S CB 0.648 63.819 63.200 -0.047 0.000 1.146 33 S HN 0.778 nan 8.310 nan 0.000 0.475 34 W N -0.067 121.077 121.300 -0.260 0.000 2.915 34 W HA 0.715 5.376 4.660 0.001 0.000 0.337 34 W C -1.684 174.582 176.519 -0.422 0.000 1.102 34 W CA -0.504 56.759 57.345 -0.137 0.000 1.224 34 W CB 1.665 31.133 29.460 0.013 0.000 1.416 34 W HN 0.680 nan 8.180 nan 0.000 0.503 35 Y N 1.252 121.875 120.300 0.538 0.000 2.462 35 Y HA 0.348 4.898 4.550 0.001 0.000 0.346 35 Y C -0.090 176.004 175.900 0.322 0.000 0.976 35 Y CA -1.299 57.020 58.100 0.365 0.000 1.044 35 Y CB 2.123 40.775 38.460 0.319 0.000 1.230 35 Y HN 0.263 nan 8.280 nan 0.000 0.455 36 Q N 3.088 123.028 119.800 0.234 0.000 2.271 36 Q HA 0.349 4.690 4.340 0.001 0.000 0.258 36 Q C -1.353 174.635 176.000 -0.019 0.000 0.936 36 Q CA -0.754 54.978 55.803 -0.118 0.000 0.909 36 Q CB 1.576 30.199 28.738 -0.192 0.000 1.253 36 Q HN 0.799 nan 8.270 nan 0.000 0.440 37 Q N 3.843 123.605 119.800 -0.062 0.000 2.310 37 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 37 Q C -1.366 174.618 176.000 -0.026 0.000 1.025 37 Q CA -0.576 55.236 55.803 0.015 0.000 0.772 37 Q CB 1.418 30.230 28.738 0.122 0.000 1.253 37 Q HN 0.511 nan 8.270 nan 0.000 0.450 38 K N 3.555 123.944 120.400 -0.017 0.000 2.095 38 K HA 0.470 4.790 4.320 0.001 0.000 0.252 38 K C -2.479 174.128 176.600 0.011 0.000 0.977 38 K CA -1.964 54.321 56.287 -0.003 0.000 0.900 38 K CB 0.802 33.302 32.500 -0.001 0.000 1.060 38 K HN 0.433 nan 8.250 nan 0.000 0.449 39 P HA -0.075 nan 4.420 nan 0.000 0.261 39 P C 0.446 177.749 177.300 0.006 0.000 1.183 39 P CA 0.988 64.100 63.100 0.019 0.000 0.761 39 P CB 0.217 31.928 31.700 0.019 0.000 0.785 40 G N 1.900 110.702 108.800 0.003 0.000 2.166 40 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 40 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 40 G C -0.012 174.882 174.900 -0.009 0.000 0.986 40 G CA -0.062 45.035 45.100 -0.005 0.000 0.683 40 G HN 0.594 nan 8.290 nan 0.000 0.527 41 Q N -0.554 119.241 119.800 -0.008 0.000 2.351 41 Q HA 0.732 5.072 4.340 0.001 0.000 0.273 41 Q C 0.399 176.386 176.000 -0.020 0.000 1.077 41 Q CA -0.415 55.382 55.803 -0.010 0.000 0.843 41 Q CB 1.951 30.688 28.738 -0.003 0.000 1.367 41 Q HN 0.657 nan 8.270 nan 0.000 0.449 42 A N 2.053 124.860 122.820 -0.022 0.000 2.406 42 A HA 0.395 4.715 4.320 0.001 0.000 0.243 42 A C -2.204 175.370 177.584 -0.017 0.000 1.082 42 A CA -0.844 51.171 52.037 -0.036 0.000 0.786 42 A CB -0.514 18.470 19.000 -0.027 0.000 1.029 42 A HN 0.388 nan 8.150 nan 0.000 0.495 43 P HA 0.330 nan 4.420 nan 0.000 0.272 43 P C -0.973 176.403 177.300 0.126 0.000 1.223 43 P CA -0.135 62.989 63.100 0.040 0.000 0.784 43 P CB 0.673 32.343 31.700 -0.050 0.000 0.923 44 V N 3.480 123.505 119.914 0.184 0.000 2.448 44 V HA 0.205 4.326 4.120 0.001 0.000 0.295 44 V C 0.024 176.258 176.094 0.232 0.000 1.025 44 V CA -0.876 61.520 62.300 0.161 0.000 0.859 44 V CB 1.591 33.446 31.823 0.054 0.000 0.988 44 V HN 0.388 nan 8.190 nan 0.000 0.431 45 L N 6.584 127.933 121.223 0.211 0.000 2.418 45 L HA 0.243 4.583 4.340 0.001 0.000 0.274 45 L C 0.923 177.783 176.870 -0.018 0.000 1.135 45 L CA 0.764 55.624 54.840 0.033 0.000 0.870 45 L CB 1.290 43.398 42.059 0.082 0.000 1.154 45 L HN 0.625 nan 8.230 nan 0.000 0.462 46 V N 3.108 122.983 119.914 -0.065 0.000 3.048 46 V HA 0.451 4.572 4.120 0.001 0.000 0.241 46 V C 0.557 176.650 176.094 -0.001 0.000 1.129 46 V CA 0.203 62.449 62.300 -0.090 0.000 1.128 46 V CB 0.000 31.694 31.823 -0.216 0.000 0.849 46 V HN 0.541 nan 8.190 nan 0.000 0.475 47 I N 0.905 121.519 120.570 0.074 0.000 2.722 47 I HA 0.630 4.800 4.170 0.001 0.000 0.295 47 I C -1.017 175.197 176.117 0.163 0.000 1.161 47 I CA -0.810 60.554 61.300 0.108 0.000 1.032 47 I CB 2.480 40.577 38.000 0.162 0.000 1.244 47 I HN 0.417 nan 8.210 nan 0.000 0.421 48 Y N 3.444 123.778 120.300 0.058 0.000 2.545 48 Y HA 0.905 5.456 4.550 0.001 0.000 0.348 48 Y C 0.532 176.479 175.900 0.077 0.000 1.002 48 Y CA -0.704 57.429 58.100 0.055 0.000 1.039 48 Y CB 0.913 39.402 38.460 0.048 0.000 1.271 48 Y HN 0.947 nan 8.280 nan 0.000 0.467 49 G N 1.643 110.551 108.800 0.180 0.000 2.594 49 G HA2 -0.359 3.602 3.960 0.001 0.000 0.297 49 G HA3 -0.359 3.602 3.960 0.001 0.000 0.297 49 G C -0.764 174.153 174.900 0.028 0.000 1.273 49 G CA 0.564 45.721 45.100 0.095 0.000 0.974 49 G HN 1.090 nan 8.290 nan 0.000 0.552 50 D N 1.418 121.815 120.400 -0.005 0.000 2.453 50 D HA 0.351 4.991 4.640 0.001 0.000 0.223 50 D C 1.029 177.296 176.300 -0.054 0.000 1.183 50 D CA 0.468 54.468 54.000 0.000 0.000 0.933 50 D CB -0.787 40.023 40.800 0.016 0.000 1.038 50 D HN 0.703 nan 8.370 nan 0.000 0.513 51 N N 3.375 122.049 118.700 -0.043 0.000 2.705 51 N HA -0.225 4.516 4.740 0.001 0.000 0.255 51 N C -1.274 174.142 175.510 -0.156 0.000 1.008 51 N CA 0.363 53.373 53.050 -0.067 0.000 0.742 51 N CB -1.065 37.400 38.487 -0.036 0.000 0.906 51 N HN 0.452 nan 8.380 nan 0.000 0.541 52 N N 1.244 119.741 118.700 -0.338 0.000 2.422 52 N HA 0.200 4.941 4.740 0.001 0.000 0.266 52 N C -0.313 174.945 175.510 -0.420 0.000 1.007 52 N CA -0.234 52.491 53.050 -0.541 0.000 0.941 52 N CB 0.944 38.691 38.487 -1.232 0.000 1.115 52 N HN 0.209 nan 8.380 nan 0.000 0.492 53 R N 2.363 122.770 120.500 -0.156 0.000 2.294 53 R HA 0.377 4.718 4.340 0.001 0.000 0.319 53 R C -2.115 174.242 176.300 0.096 0.000 0.984 53 R CA -1.423 54.671 56.100 -0.010 0.000 0.861 53 R CB 1.017 31.327 30.300 0.017 0.000 1.104 53 R HN 0.331 nan 8.270 nan 0.000 0.451 54 P HA 0.036 nan 4.420 nan 0.000 0.270 54 P C -0.585 176.773 177.300 0.096 0.000 1.223 54 P CA -0.188 63.021 63.100 0.182 0.000 0.785 54 P CB 0.592 32.383 31.700 0.152 0.000 0.923 55 S N 0.675 116.425 115.700 0.082 0.000 2.546 55 S HA 0.312 4.783 4.470 0.001 0.000 0.290 55 S C 1.482 176.108 174.600 0.043 0.000 1.290 55 S CA 1.131 59.365 58.200 0.056 0.000 1.069 55 S CB -0.566 62.663 63.200 0.048 0.000 0.846 55 S HN 0.920 nan 8.310 nan 0.000 0.495 56 G N 2.245 111.068 108.800 0.038 0.000 2.175 56 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 56 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 56 G C 0.036 174.951 174.900 0.026 0.000 0.982 56 G CA -0.366 44.753 45.100 0.032 0.000 0.641 56 G HN 0.582 nan 8.290 nan 0.000 0.527 57 I N 2.156 122.739 120.570 0.022 0.000 2.325 57 I HA 0.325 4.496 4.170 0.001 0.000 0.291 57 I C -1.783 174.378 176.117 0.073 0.000 1.019 57 I CA -2.771 58.525 61.300 -0.007 0.000 1.302 57 I CB 0.705 38.667 38.000 -0.062 0.000 1.401 57 I HN -0.136 nan 8.210 nan 0.000 0.485 58 P HA 0.091 nan 4.420 nan 0.000 0.268 58 P C 0.538 177.974 177.300 0.228 0.000 1.208 58 P CA -0.069 63.157 63.100 0.210 0.000 0.777 58 P CB 0.688 32.563 31.700 0.292 0.000 0.875 59 E N 1.480 121.755 120.200 0.125 0.000 2.338 59 E HA -0.198 4.153 4.350 0.001 0.000 0.197 59 E C 1.756 178.390 176.600 0.058 0.000 1.007 59 E CA 0.532 56.980 56.400 0.081 0.000 0.849 59 E CB -0.207 29.517 29.700 0.040 0.000 0.774 59 E HN 0.475 nan 8.360 nan 0.000 0.506 60 R N 0.639 121.159 120.500 0.034 0.000 2.237 60 R HA -0.057 4.284 4.340 0.001 0.000 0.219 60 R C 0.038 176.209 176.300 -0.215 0.000 1.080 60 R CA 0.521 56.556 56.100 -0.109 0.000 0.995 60 R CB -0.300 29.892 30.300 -0.181 0.000 0.875 60 R HN -0.045 nan 8.270 nan 0.000 0.462 61 F N 2.106 122.024 119.950 -0.052 0.000 2.420 61 F HA 0.260 4.787 4.527 0.001 0.000 0.352 61 F C 0.400 176.146 175.800 -0.089 0.000 1.108 61 F CA -0.192 57.759 58.000 -0.082 0.000 1.162 61 F CB 1.552 40.524 39.000 -0.046 0.000 1.118 61 F HN 0.103 nan 8.300 nan 0.000 0.510 62 S N 1.599 117.310 115.700 0.019 0.000 2.556 62 S HA 0.866 5.336 4.470 0.001 0.000 0.271 62 S C -0.680 173.872 174.600 -0.080 0.000 1.135 62 S CA -0.913 57.274 58.200 -0.021 0.000 0.858 62 S CB 1.644 64.820 63.200 -0.040 0.000 1.114 62 S HN 0.873 nan 8.310 nan 0.000 0.468 63 G N 0.704 109.479 108.800 -0.041 0.000 2.416 63 G HA2 0.678 4.639 3.960 0.001 0.000 0.329 63 G HA3 0.678 4.639 3.960 0.001 0.000 0.329 63 G C -0.425 174.482 174.900 0.012 0.000 1.173 63 G CA -0.474 44.619 45.100 -0.012 0.000 0.929 63 G HN 1.415 nan 8.290 nan 0.000 0.475 64 S N 0.195 115.912 115.700 0.029 0.000 2.732 64 S HA 0.797 5.268 4.470 0.001 0.000 0.293 64 S C -0.850 173.774 174.600 0.041 0.000 1.159 64 S CA -1.060 57.152 58.200 0.021 0.000 0.847 64 S CB 2.347 65.540 63.200 -0.012 0.000 1.169 64 S HN 0.738 nan 8.310 nan 0.000 0.501 65 N N -0.741 117.957 118.700 -0.003 0.000 2.504 65 N HA 0.598 5.338 4.740 0.001 0.000 0.268 65 N C -2.157 173.302 175.510 -0.086 0.000 1.184 65 N CA -0.208 52.803 53.050 -0.065 0.000 0.875 65 N CB 2.165 40.584 38.487 -0.114 0.000 1.630 65 N HN 1.013 nan 8.380 nan 0.000 0.486 66 S N 1.657 117.280 115.700 -0.128 0.000 2.706 66 S HA 0.686 5.157 4.470 0.001 0.000 0.270 66 S C 0.542 175.072 174.600 -0.117 0.000 1.163 66 S CA -0.085 58.062 58.200 -0.089 0.000 1.042 66 S CB 0.631 63.808 63.200 -0.038 0.000 1.079 66 S HN 1.272 nan 8.310 nan 0.000 0.474 67 G N 4.437 113.178 108.800 -0.098 0.000 2.574 67 G HA2 -0.369 3.592 3.960 0.001 0.000 0.286 67 G HA3 -0.369 3.592 3.960 0.001 0.000 0.286 67 G C 0.397 175.165 174.900 -0.219 0.000 1.212 67 G CA 0.472 45.551 45.100 -0.034 0.000 0.979 67 G HN 1.657 nan 8.290 nan 0.000 0.557 68 N N 0.838 119.507 118.700 -0.052 0.000 2.421 68 N HA 0.215 4.955 4.740 0.001 0.000 0.201 68 N C 0.305 175.755 175.510 -0.101 0.000 1.198 68 N CA 1.228 54.251 53.050 -0.044 0.000 0.838 68 N CB 0.050 38.586 38.487 0.082 0.000 1.011 68 N HN 0.592 nan 8.380 nan 0.000 0.463 69 T N 0.332 114.800 114.554 -0.144 0.000 2.833 69 T HA 0.659 5.010 4.350 0.001 0.000 0.297 69 T C -0.266 174.394 174.700 -0.066 0.000 1.015 69 T CA -0.692 61.368 62.100 -0.066 0.000 0.963 69 T CB 1.274 70.129 68.868 -0.021 0.000 0.955 69 T HN 0.367 nan 8.240 nan 0.000 0.449 70 A N 3.062 125.888 122.820 0.009 0.000 2.293 70 A HA 0.793 5.114 4.320 0.001 0.000 0.302 70 A C 0.214 177.992 177.584 0.323 0.000 1.119 70 A CA -0.558 51.566 52.037 0.146 0.000 0.823 70 A CB 0.585 19.688 19.000 0.171 0.000 1.097 70 A HN 0.661 nan 8.150 nan 0.000 0.491 71 T N 1.992 116.715 114.554 0.281 0.000 2.937 71 T HA 0.415 4.766 4.350 0.001 0.000 0.297 71 T C -0.948 173.635 174.700 -0.194 0.000 0.991 71 T CA -0.284 61.870 62.100 0.090 0.000 0.990 71 T CB 0.997 69.860 68.868 -0.009 0.000 0.991 71 T HN 0.582 nan 8.240 nan 0.000 0.440 72 L N 4.013 124.791 121.223 -0.741 0.000 2.290 72 L HA 0.598 4.939 4.340 0.001 0.000 0.284 72 L C -0.191 176.361 176.870 -0.531 0.000 1.078 72 L CA 0.483 54.734 54.840 -0.982 0.000 0.815 72 L CB 0.659 41.686 42.059 -1.720 0.000 1.162 72 L HN 0.616 nan 8.230 nan 0.000 0.435 73 T N 6.425 120.762 114.554 -0.362 0.000 2.807 73 T HA 0.615 4.966 4.350 0.001 0.000 0.279 73 T C -0.426 174.085 174.700 -0.315 0.000 0.993 73 T CA -0.074 61.855 62.100 -0.285 0.000 0.970 73 T CB 0.947 69.699 68.868 -0.193 0.000 0.950 73 T HN 0.357 nan 8.240 nan 0.000 0.441 74 I N 3.263 123.610 120.570 -0.372 0.000 2.390 74 I HA 0.278 4.449 4.170 0.001 0.000 0.283 74 I C 0.644 176.558 176.117 -0.339 0.000 1.016 74 I CA -0.461 60.541 61.300 -0.497 0.000 1.151 74 I CB 1.319 38.923 38.000 -0.660 0.000 1.293 74 I HN 0.636 nan 8.210 nan 0.000 0.458 75 S N 3.850 119.383 115.700 -0.278 0.000 2.565 75 S HA 0.578 5.049 4.470 0.001 0.000 0.274 75 S C 0.958 175.451 174.600 -0.179 0.000 1.309 75 S CA -0.160 57.927 58.200 -0.187 0.000 1.043 75 S CB 1.224 64.342 63.200 -0.136 0.000 0.939 75 S HN 1.268 nan 8.310 nan 0.000 0.504 76 G N 2.605 111.326 108.800 -0.131 0.000 2.372 76 G HA2 -0.208 3.752 3.960 0.001 0.000 0.290 76 G HA3 -0.208 3.752 3.960 0.001 0.000 0.290 76 G C 0.204 175.032 174.900 -0.120 0.000 0.965 76 G CA 0.201 45.238 45.100 -0.104 0.000 1.263 76 G HN 1.696 nan 8.290 nan 0.000 0.498 77 T N -1.124 113.350 114.554 -0.133 0.000 2.930 77 T HA 0.491 4.842 4.350 0.001 0.000 0.306 77 T C 0.416 175.074 174.700 -0.071 0.000 1.045 77 T CA -0.080 61.938 62.100 -0.137 0.000 1.134 77 T CB 1.501 70.290 68.868 -0.133 0.000 0.961 77 T HN 0.506 nan 8.240 nan 0.000 0.545 78 Q N 1.966 121.739 119.800 -0.045 0.000 2.204 78 Q HA 0.558 4.899 4.340 0.001 0.000 0.254 78 Q C 1.420 177.434 176.000 0.022 0.000 0.981 78 Q CA -0.625 55.176 55.803 -0.004 0.000 0.897 78 Q CB 1.284 30.031 28.738 0.015 0.000 1.273 78 Q HN 0.849 nan 8.270 nan 0.000 0.464 79 A N 0.895 123.731 122.820 0.025 0.000 1.972 79 A HA -0.227 4.093 4.320 0.001 0.000 0.219 79 A C 1.638 179.257 177.584 0.059 0.000 1.169 79 A CA 1.891 53.950 52.037 0.036 0.000 0.635 79 A CB -0.501 18.511 19.000 0.020 0.000 0.810 79 A HN 0.828 nan 8.150 nan 0.000 0.446 80 E N -0.490 119.749 120.200 0.065 0.000 2.472 80 E HA -0.161 4.189 4.350 0.001 0.000 0.200 80 E C 0.213 176.896 176.600 0.138 0.000 1.046 80 E CA 1.010 57.462 56.400 0.086 0.000 0.871 80 E CB -0.252 29.496 29.700 0.081 0.000 0.806 80 E HN 0.450 nan 8.360 nan 0.000 0.533 81 D N 1.470 121.966 120.400 0.160 0.000 2.355 81 D HA -0.001 4.640 4.640 0.001 0.000 0.218 81 D C -0.054 176.422 176.300 0.293 0.000 1.004 81 D CA 0.272 54.433 54.000 0.268 0.000 0.880 81 D CB 0.005 40.910 40.800 0.175 0.000 0.911 81 D HN 0.289 nan 8.370 nan 0.000 0.528 82 E N 0.767 121.079 120.200 0.187 0.000 2.585 82 E HA 0.267 4.618 4.350 0.001 0.000 0.252 82 E C -0.144 176.547 176.600 0.151 0.000 0.981 82 E CA 0.293 56.798 56.400 0.176 0.000 0.943 82 E CB 0.650 30.426 29.700 0.128 0.000 0.923 82 E HN 0.118 nan 8.360 nan 0.000 0.486 83 A N 4.147 127.063 122.820 0.160 0.000 2.452 83 A HA 0.214 4.534 4.320 0.001 0.000 0.294 83 A C -1.605 175.966 177.584 -0.022 0.000 1.010 83 A CA -0.943 51.086 52.037 -0.013 0.000 0.613 83 A CB 1.008 19.858 19.000 -0.250 0.000 1.363 83 A HN 0.481 nan 8.150 nan 0.000 0.463 84 D N 0.441 120.780 120.400 -0.102 0.000 2.256 84 D HA 0.555 5.196 4.640 0.001 0.000 0.250 84 D C -1.325 174.838 176.300 -0.229 0.000 1.093 84 D CA 0.989 54.934 54.000 -0.092 0.000 0.882 84 D CB 0.742 41.516 40.800 -0.042 0.000 1.185 84 D HN 0.351 nan 8.370 nan 0.000 0.437 85 Y N 1.182 121.467 120.300 -0.024 0.000 2.376 85 Y HA 0.345 4.895 4.550 0.001 0.000 0.340 85 Y C -0.490 175.465 175.900 0.091 0.000 0.965 85 Y CA -0.850 57.345 58.100 0.159 0.000 1.078 85 Y CB 1.260 39.837 38.460 0.195 0.000 1.193 85 Y HN 0.243 nan 8.280 nan 0.000 0.452 86 Y N 1.763 122.393 120.300 0.549 0.000 2.409 86 Y HA 0.540 5.091 4.550 0.001 0.000 0.343 86 Y C 0.177 176.335 175.900 0.431 0.000 0.973 86 Y CA -1.299 57.075 58.100 0.457 0.000 1.064 86 Y CB 1.377 40.070 38.460 0.388 0.000 1.207 86 Y HN 0.750 nan 8.280 nan 0.000 0.452 87 c N 0.873 119.559 118.600 0.143 0.000 2.351 87 c HA 1.012 5.582 4.570 0.001 0.000 0.359 87 c C 0.100 174.104 174.090 -0.144 0.000 1.193 87 c CA -0.586 55.452 56.329 -0.485 0.000 2.270 87 c CB 0.281 42.102 42.510 -1.148 0.000 2.369 87 c HN 1.016 nan 8.230 nan 0.000 0.553 88 A N 1.360 124.009 122.820 -0.284 0.000 2.594 88 A HA 0.928 5.249 4.320 0.001 0.000 0.291 88 A C -0.528 176.817 177.584 -0.397 0.000 1.105 88 A CA -0.092 51.666 52.037 -0.464 0.000 0.694 88 A CB 1.567 20.040 19.000 -0.878 0.000 1.291 88 A HN 1.617 nan 8.150 nan 0.000 0.410 89 S N -1.465 113.948 115.700 -0.478 0.000 2.843 89 S HA 0.807 5.278 4.470 0.001 0.000 0.301 89 S C -2.190 172.102 174.600 -0.514 0.000 1.206 89 S CA -0.409 57.605 58.200 -0.310 0.000 0.875 89 S CB 0.626 63.780 63.200 -0.076 0.000 1.248 89 S HN 0.833 nan 8.310 nan 0.000 0.555 90 W N 1.098 122.322 121.300 -0.126 0.000 2.915 90 W HA 0.456 5.117 4.660 0.001 0.000 0.337 90 W C -1.102 175.226 176.519 -0.319 0.000 1.102 90 W CA -0.474 56.718 57.345 -0.256 0.000 1.224 90 W CB 1.020 30.244 29.460 -0.395 0.000 1.416 90 W HN 0.701 nan 8.180 nan 0.000 0.503 91 D N 0.697 121.096 120.400 -0.002 0.000 2.351 91 D HA 0.130 4.771 4.640 0.001 0.000 0.251 91 D C 1.191 177.386 176.300 -0.174 0.000 1.137 91 D CA 0.405 54.364 54.000 -0.069 0.000 0.879 91 D CB 1.678 42.464 40.800 -0.025 0.000 1.181 91 D HN 0.260 nan 8.370 nan 0.000 0.448 92 S N 3.461 119.047 115.700 -0.190 0.000 2.355 92 S HA -0.142 4.329 4.470 0.001 0.000 0.222 92 S C 1.864 176.398 174.600 -0.110 0.000 1.031 92 S CA 0.860 58.933 58.200 -0.212 0.000 0.993 92 S CB -0.113 63.087 63.200 -0.001 0.000 0.859 92 S HN 0.603 nan 8.310 nan 0.000 0.453 93 M N 1.116 120.681 119.600 -0.057 0.000 2.200 93 M HA -0.033 4.447 4.480 0.001 0.000 0.265 93 M C 2.164 178.439 176.300 -0.042 0.000 1.066 93 M CA 1.804 57.082 55.300 -0.036 0.000 1.127 93 M CB -1.098 31.490 32.600 -0.019 0.000 1.379 93 M HN 0.649 nan 8.290 nan 0.000 0.420 94 T N -2.796 111.732 114.554 -0.042 0.000 3.023 94 T HA 0.170 4.520 4.350 0.001 0.000 0.253 94 T C 0.941 175.628 174.700 -0.023 0.000 1.038 94 T CA 0.586 62.671 62.100 -0.024 0.000 0.962 94 T CB -0.484 68.380 68.868 -0.006 0.000 1.018 94 T HN 0.336 nan 8.240 nan 0.000 0.521 95 V N -0.677 119.204 119.914 -0.054 0.000 3.669 95 V HA -0.201 3.920 4.120 0.001 0.000 0.202 95 V C -0.738 175.468 176.094 0.186 0.000 0.483 95 V CA 0.684 62.960 62.300 -0.040 0.000 1.003 95 V CB -2.937 28.769 31.823 -0.195 0.000 1.111 95 V HN 0.502 nan 8.190 nan 0.000 1.168 96 D N 1.980 122.470 120.400 0.150 0.000 2.383 96 D HA 0.530 5.171 4.640 0.001 0.000 0.252 96 D C 0.955 177.358 176.300 0.171 0.000 1.166 96 D CA 1.254 55.348 54.000 0.157 0.000 0.879 96 D CB 1.561 42.393 40.800 0.053 0.000 1.164 96 D HN 0.824 nan 8.370 nan 0.000 0.462 97 G N 0.725 109.553 108.800 0.047 0.000 2.539 97 G HA2 0.459 4.420 3.960 0.001 0.000 0.258 97 G HA3 0.459 4.420 3.960 0.001 0.000 0.258 97 G C -0.649 174.041 174.900 -0.351 0.000 1.202 97 G CA -0.316 44.459 45.100 -0.542 0.000 0.851 97 G HN 0.395 nan 8.290 nan 0.000 0.556 98 V N 0.902 120.513 119.914 -0.505 0.000 2.924 98 V HA 0.691 4.812 4.120 0.001 0.000 0.300 98 V C -1.630 174.202 176.094 -0.437 0.000 1.227 98 V CA -1.026 61.101 62.300 -0.290 0.000 0.954 98 V CB 1.510 33.231 31.823 -0.170 0.000 1.055 98 V HN 0.603 nan 8.190 nan 0.000 0.429 99 F N 3.687 123.547 119.950 -0.151 0.000 2.507 99 F HA 0.843 5.371 4.527 0.001 0.000 0.327 99 F C 1.110 176.901 175.800 -0.016 0.000 1.068 99 F CA 0.285 58.229 58.000 -0.094 0.000 0.965 99 F CB 2.124 41.057 39.000 -0.112 0.000 1.192 99 F HN 0.700 nan 8.300 nan 0.000 0.476 100 G N 0.144 109.079 108.800 0.226 0.000 2.616 100 G HA2 0.375 4.336 3.960 0.001 0.000 0.268 100 G HA3 0.375 4.336 3.960 0.001 0.000 0.268 100 G C 0.949 176.013 174.900 0.274 0.000 1.213 100 G CA -0.249 44.956 45.100 0.176 0.000 0.926 100 G HN 0.921 nan 8.290 nan 0.000 0.523 101 G N -1.395 107.508 108.800 0.173 0.000 2.598 101 G HA2 0.461 4.422 3.960 0.001 0.000 0.215 101 G HA3 0.461 4.422 3.960 0.001 0.000 0.215 101 G C 0.989 175.958 174.900 0.115 0.000 1.131 101 G CA 0.971 46.168 45.100 0.161 0.000 0.785 101 G HN 1.979 nan 8.290 nan 0.000 0.539 102 G N -1.871 106.916 108.800 -0.022 0.000 2.719 102 G HA2 0.161 4.122 3.960 0.001 0.000 0.686 102 G HA3 0.161 4.122 3.960 0.001 0.000 0.686 102 G C -0.601 174.180 174.900 -0.198 0.000 1.201 102 G CA -0.367 44.425 45.100 -0.513 0.000 0.768 102 G HN 0.625 nan 8.290 nan 0.000 0.629 103 T N 1.752 116.215 114.554 -0.153 0.000 2.881 103 T HA 0.511 4.861 4.350 0.001 0.000 0.291 103 T C 0.199 174.926 174.700 0.046 0.000 0.990 103 T CA -0.614 61.490 62.100 0.008 0.000 0.976 103 T CB 1.638 70.565 68.868 0.098 0.000 0.970 103 T HN 0.747 nan 8.240 nan 0.000 0.438 104 K N 3.522 123.946 120.400 0.041 0.000 2.312 104 K HA 0.429 4.749 4.320 0.001 0.000 0.287 104 K C -0.750 175.920 176.600 0.117 0.000 1.062 104 K CA -0.688 55.646 56.287 0.079 0.000 0.934 104 K CB 0.396 32.928 32.500 0.053 0.000 1.027 104 K HN 0.356 nan 8.250 nan 0.000 0.478 105 L N 5.122 126.462 121.223 0.194 0.000 2.265 105 L HA 0.314 4.655 4.340 0.001 0.000 0.289 105 L C -0.690 176.268 176.870 0.146 0.000 1.033 105 L CA 0.103 55.042 54.840 0.165 0.000 0.814 105 L CB 1.298 43.490 42.059 0.221 0.000 1.203 105 L HN 0.749 nan 8.230 nan 0.000 0.423 106 T N 2.222 116.838 114.554 0.103 0.000 2.795 106 T HA 0.625 4.975 4.350 0.001 0.000 0.282 106 T C -0.260 174.495 174.700 0.091 0.000 0.980 106 T CA -0.766 61.403 62.100 0.116 0.000 1.012 106 T CB 1.337 70.277 68.868 0.121 0.000 0.936 106 T HN 0.295 nan 8.240 nan 0.000 0.457 107 V N 5.037 125.009 119.914 0.097 0.000 2.350 107 V HA 0.298 4.419 4.120 0.001 0.000 0.276 107 V C 0.456 176.595 176.094 0.075 0.000 1.028 107 V CA -0.862 61.476 62.300 0.064 0.000 0.860 107 V CB 0.566 32.419 31.823 0.050 0.000 0.990 107 V HN 0.823 nan 8.190 nan 0.000 0.453 108 L N 4.245 125.507 121.223 0.065 0.000 2.467 108 L HA 0.602 4.943 4.340 0.001 0.000 0.270 108 L C 1.345 178.240 176.870 0.041 0.000 1.205 108 L CA 0.994 55.881 54.840 0.077 0.000 0.828 108 L CB 0.405 42.503 42.059 0.065 0.000 1.101 108 L HN 0.858 nan 8.230 nan 0.000 0.479 109 G N -0.360 108.458 108.800 0.031 0.000 4.040 109 G HA2 -0.086 3.874 3.960 0.001 0.000 0.192 109 G HA3 -0.086 3.874 3.960 0.001 0.000 0.192 109 G C -0.234 174.637 174.900 -0.048 0.000 0.963 109 G CA -0.581 44.513 45.100 -0.009 0.000 0.886 109 G HN 0.419 nan 8.290 nan 0.000 0.333 110 Q N 2.906 122.624 119.800 -0.137 0.000 2.247 110 Q HA 0.280 4.620 4.340 0.001 0.000 0.288 110 Q C -2.108 173.812 176.000 -0.134 0.000 1.079 110 Q CA -0.757 54.864 55.803 -0.304 0.000 0.932 110 Q CB 0.714 28.917 28.738 -0.892 0.000 1.133 110 Q HN 0.398 nan 8.270 nan 0.000 0.377 111 P HA 0.049 nan 4.420 nan 0.000 0.272 111 P C -0.237 177.170 177.300 0.179 0.000 1.230 111 P CA -0.318 62.817 63.100 0.058 0.000 0.788 111 P CB 0.822 32.541 31.700 0.031 0.000 0.949 112 K N 0.936 121.468 120.400 0.220 0.000 2.451 112 K HA 0.360 4.681 4.320 0.001 0.000 0.280 112 K C -0.598 176.139 176.600 0.229 0.000 1.020 112 K CA -0.186 56.273 56.287 0.288 0.000 1.008 112 K CB -0.100 32.527 32.500 0.212 0.000 0.917 112 K HN 0.559 nan 8.250 nan 0.000 0.478 113 A N 3.465 126.448 122.820 0.271 0.000 2.335 113 A HA 0.620 4.940 4.320 0.001 0.000 0.304 113 A C -0.785 176.837 177.584 0.064 0.000 1.118 113 A CA -0.751 51.378 52.037 0.154 0.000 0.757 113 A CB 1.452 20.532 19.000 0.132 0.000 1.188 113 A HN 0.828 nan 8.150 nan 0.000 0.460 114 A N 4.156 126.994 122.820 0.030 0.000 2.371 114 A HA 0.699 5.020 4.320 0.001 0.000 0.257 114 A C -2.228 175.311 177.584 -0.076 0.000 1.089 114 A CA -1.299 50.702 52.037 -0.060 0.000 0.794 114 A CB -0.319 18.693 19.000 0.020 0.000 1.029 114 A HN 0.618 nan 8.150 nan 0.000 0.488 115 P HA 0.147 nan 4.420 nan 0.000 0.271 115 P C -0.354 176.941 177.300 -0.008 0.000 1.216 115 P CA -0.041 63.046 63.100 -0.021 0.000 0.776 115 P CB 0.813 32.408 31.700 -0.176 0.000 0.881 116 S N 0.897 116.620 115.700 0.038 0.000 2.513 116 S HA 0.358 4.828 4.470 0.001 0.000 0.276 116 S C -0.060 174.537 174.600 -0.004 0.000 1.254 116 S CA -0.547 57.659 58.200 0.010 0.000 1.053 116 S CB 0.423 63.636 63.200 0.022 0.000 0.958 116 S HN 0.442 nan 8.310 nan 0.000 0.491 117 V N 4.298 124.185 119.914 -0.044 0.000 2.588 117 V HA 0.884 5.005 4.120 0.001 0.000 0.304 117 V C -0.528 175.508 176.094 -0.096 0.000 1.042 117 V CA -0.443 61.814 62.300 -0.071 0.000 0.877 117 V CB 1.889 33.644 31.823 -0.113 0.000 0.996 117 V HN 0.907 nan 8.190 nan 0.000 0.425 118 T N 5.367 119.855 114.554 -0.111 0.000 2.824 118 T HA 0.646 4.997 4.350 0.001 0.000 0.282 118 T C -0.806 173.754 174.700 -0.234 0.000 0.993 118 T CA -0.582 61.395 62.100 -0.206 0.000 0.967 118 T CB 1.519 70.260 68.868 -0.211 0.000 0.960 118 T HN 0.846 nan 8.240 nan 0.000 0.441 119 L N 3.723 124.767 121.223 -0.299 0.000 2.333 119 L HA 0.664 5.004 4.340 0.001 0.000 0.280 119 L C -1.622 175.080 176.870 -0.281 0.000 1.004 119 L CA -1.028 53.706 54.840 -0.177 0.000 0.820 119 L CB 1.155 43.168 42.059 -0.076 0.000 1.247 119 L HN 0.706 nan 8.230 nan 0.000 0.416 120 F N 5.624 125.585 119.950 0.019 0.000 2.469 120 F HA 0.573 5.100 4.527 0.001 0.000 0.332 120 F C -1.845 173.928 175.800 -0.043 0.000 1.103 120 F CA -1.945 56.053 58.000 -0.003 0.000 0.979 120 F CB 1.569 40.554 39.000 -0.023 0.000 1.137 120 F HN 0.350 nan 8.300 nan 0.000 0.463 121 P HA 0.287 nan 4.420 nan 0.000 0.277 121 P C -2.774 174.334 177.300 -0.319 0.000 1.271 121 P CA -1.840 61.149 63.100 -0.184 0.000 0.795 121 P CB 0.178 31.865 31.700 -0.022 0.000 1.101 122 P HA 0.046 nan 4.420 nan 0.000 0.268 122 P C 0.128 177.247 177.300 -0.302 0.000 1.205 122 P CA 0.274 63.061 63.100 -0.523 0.000 0.771 122 P CB 0.054 31.272 31.700 -0.803 0.000 0.858 123 S N 0.833 116.426 115.700 -0.179 0.000 2.592 123 S HA 0.122 4.593 4.470 0.001 0.000 0.271 123 S C 1.273 175.831 174.600 -0.070 0.000 1.326 123 S CA -0.352 57.791 58.200 -0.095 0.000 1.024 123 S CB 0.437 63.589 63.200 -0.081 0.000 0.921 123 S HN 0.338 nan 8.310 nan 0.000 0.527 124 S N 0.865 116.554 115.700 -0.018 0.000 2.374 124 S HA -0.200 4.270 4.470 0.001 0.000 0.227 124 S C 1.740 176.334 174.600 -0.011 0.000 1.037 124 S CA 1.635 59.839 58.200 0.006 0.000 1.024 124 S CB -0.579 62.635 63.200 0.023 0.000 0.861 124 S HN 0.885 nan 8.310 nan 0.000 0.456 125 E N 0.755 120.941 120.200 -0.023 0.000 2.077 125 E HA -0.200 4.151 4.350 0.001 0.000 0.193 125 E C 2.221 178.800 176.600 -0.035 0.000 0.989 125 E CA 1.048 57.432 56.400 -0.025 0.000 0.800 125 E CB -0.074 29.607 29.700 -0.030 0.000 0.746 125 E HN 0.601 nan 8.360 nan 0.000 0.452 126 E N 0.269 120.435 120.200 -0.055 0.000 2.072 126 E HA -0.184 4.167 4.350 0.001 0.000 0.191 126 E C 2.275 178.841 176.600 -0.057 0.000 0.985 126 E CA 0.705 57.066 56.400 -0.066 0.000 0.801 126 E CB -0.022 29.619 29.700 -0.098 0.000 0.750 126 E HN 0.277 nan 8.360 nan 0.000 0.452 127 L N 0.621 121.810 121.223 -0.056 0.000 2.079 127 L HA -0.244 4.096 4.340 0.001 0.000 0.210 127 L C 2.647 179.519 176.870 0.004 0.000 1.081 127 L CA 1.379 56.208 54.840 -0.019 0.000 0.752 127 L CB -0.356 41.713 42.059 0.017 0.000 0.896 127 L HN 0.205 nan 8.230 nan 0.000 0.433 128 Q N -0.376 119.425 119.800 0.000 0.000 2.167 128 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 128 Q C 2.134 178.132 176.000 -0.002 0.000 0.970 128 Q CA 1.297 57.102 55.803 0.004 0.000 0.855 128 Q CB -0.193 28.547 28.738 0.002 0.000 0.911 128 Q HN 0.549 nan 8.270 nan 0.000 0.438 129 A N 1.097 123.910 122.820 -0.013 0.000 2.252 129 A HA -0.044 4.277 4.320 0.001 0.000 0.207 129 A C 0.540 178.116 177.584 -0.014 0.000 1.194 129 A CA 0.533 52.561 52.037 -0.016 0.000 0.809 129 A CB -0.302 18.683 19.000 -0.025 0.000 0.814 129 A HN 0.526 nan 8.150 nan 0.000 0.482 130 N N -1.304 117.392 118.700 -0.007 0.000 2.776 130 N HA -0.141 4.599 4.740 0.001 0.000 0.249 130 N C -0.591 174.914 175.510 -0.009 0.000 1.111 130 N CA 1.406 54.456 53.050 0.001 0.000 0.711 130 N CB -1.177 37.312 38.487 0.003 0.000 1.065 130 N HN 0.636 nan 8.380 nan 0.000 0.556 131 K N -0.706 119.678 120.400 -0.026 0.000 2.466 131 K HA 0.892 5.213 4.320 0.001 0.000 0.260 131 K C -1.127 175.425 176.600 -0.079 0.000 1.011 131 K CA -0.458 55.802 56.287 -0.044 0.000 0.871 131 K CB 2.125 34.593 32.500 -0.053 0.000 1.404 131 K HN 0.148 nan 8.250 nan 0.000 0.450 132 A N 0.647 123.403 122.820 -0.107 0.000 2.465 132 A HA 0.551 4.871 4.320 0.001 0.000 0.292 132 A C -1.108 176.355 177.584 -0.202 0.000 1.041 132 A CA -0.577 51.339 52.037 -0.202 0.000 0.718 132 A CB 1.735 20.614 19.000 -0.202 0.000 1.266 132 A HN 0.603 nan 8.150 nan 0.000 0.403 133 T N 1.826 116.238 114.554 -0.237 0.000 2.971 133 T HA 0.597 4.948 4.350 0.001 0.000 0.304 133 T C -1.224 173.349 174.700 -0.211 0.000 1.038 133 T CA -0.444 61.548 62.100 -0.180 0.000 1.007 133 T CB 0.425 69.264 68.868 -0.049 0.000 1.055 133 T HN 0.520 nan 8.240 nan 0.000 0.451 134 L N 4.133 125.215 121.223 -0.235 0.000 2.326 134 L HA 0.635 4.976 4.340 0.001 0.000 0.278 134 L C -0.137 176.742 176.870 0.016 0.000 1.092 134 L CA -0.389 54.370 54.840 -0.135 0.000 0.810 134 L CB 1.700 43.670 42.059 -0.148 0.000 1.153 134 L HN 0.553 nan 8.230 nan 0.000 0.439 135 V N 2.298 122.271 119.914 0.098 0.000 2.350 135 V HA 0.263 4.383 4.120 0.001 0.000 0.285 135 V C -0.532 175.609 176.094 0.078 0.000 1.014 135 V CA -0.603 61.691 62.300 -0.010 0.000 0.831 135 V CB 1.537 33.383 31.823 0.037 0.000 1.000 135 V HN 0.872 nan 8.190 nan 0.000 0.433 136 c N 7.910 126.524 118.600 0.024 0.000 2.251 136 c HA 0.697 5.268 4.570 0.001 0.000 0.323 136 c C -0.601 173.444 174.090 -0.075 0.000 1.241 136 c CA -0.531 55.786 56.329 -0.020 0.000 1.601 136 c CB -0.406 42.026 42.510 -0.130 0.000 2.251 136 c HN 0.683 nan 8.230 nan 0.000 0.488 137 L N 7.632 128.836 121.223 -0.031 0.000 2.296 137 L HA 0.635 4.976 4.340 0.001 0.000 0.286 137 L C -0.017 176.865 176.870 0.020 0.000 1.023 137 L CA -0.287 54.561 54.840 0.014 0.000 0.812 137 L CB 1.243 43.350 42.059 0.080 0.000 1.223 137 L HN 0.583 nan 8.230 nan 0.000 0.421 138 I N 2.828 123.439 120.570 0.069 0.000 2.447 138 I HA 0.580 4.751 4.170 0.001 0.000 0.287 138 I C -0.150 176.124 176.117 0.262 0.000 1.023 138 I CA -0.202 61.165 61.300 0.112 0.000 1.083 138 I CB 1.899 39.933 38.000 0.056 0.000 1.245 138 I HN 0.654 nan 8.210 nan 0.000 0.434 139 S N 2.361 118.209 115.700 0.247 0.000 2.651 139 S HA 0.564 5.035 4.470 0.001 0.000 0.279 139 S C -0.591 174.117 174.600 0.181 0.000 1.148 139 S CA -0.744 57.568 58.200 0.186 0.000 0.837 139 S CB 2.099 65.350 63.200 0.085 0.000 1.138 139 S HN 0.667 nan 8.310 nan 0.000 0.478 140 D N -0.079 120.339 120.400 0.030 0.000 2.800 140 D HA -0.123 4.518 4.640 0.001 0.000 0.232 140 D C -0.361 175.990 176.300 0.085 0.000 1.137 140 D CA 1.522 55.535 54.000 0.020 0.000 0.718 140 D CB -1.892 38.927 40.800 0.033 0.000 1.084 140 D HN 0.594 nan 8.370 nan 0.000 0.432 141 F N -1.163 118.801 119.950 0.023 0.000 2.483 141 F HA 0.760 5.287 4.527 0.001 0.000 0.329 141 F C -0.487 175.424 175.800 0.184 0.000 1.064 141 F CA -1.305 56.647 58.000 -0.080 0.000 0.986 141 F CB 1.413 40.192 39.000 -0.369 0.000 1.218 141 F HN -0.087 nan 8.300 nan 0.000 0.484 142 Y N 1.571 122.013 120.300 0.236 0.000 2.409 142 Y HA 0.403 4.953 4.550 0.001 0.000 0.321 142 Y C -2.994 173.155 175.900 0.415 0.000 1.209 142 Y CA -2.166 56.114 58.100 0.299 0.000 1.086 142 Y CB 1.980 40.554 38.460 0.190 0.000 1.320 142 Y HN 0.448 nan 8.280 nan 0.000 0.440 143 P HA 0.145 nan 4.420 nan 0.000 0.272 143 P C 0.016 177.162 177.300 -0.258 0.000 1.248 143 P CA 0.416 63.028 63.100 -0.813 0.000 0.799 143 P CB 0.656 32.024 31.700 -0.553 0.000 0.997 144 G N -0.571 107.819 108.800 -0.683 0.000 3.741 144 G HA2 0.483 4.444 3.960 0.001 0.000 0.263 144 G HA3 0.483 4.444 3.960 0.001 0.000 0.263 144 G C -0.309 174.488 174.900 -0.171 0.000 1.175 144 G CA 0.076 44.675 45.100 -0.835 0.000 1.642 144 G HN 0.627 nan 8.290 nan 0.000 0.644 145 A N -0.352 122.518 122.820 0.083 0.000 2.515 145 A HA 0.861 5.181 4.320 0.001 0.000 0.298 145 A C -1.424 176.150 177.584 -0.017 0.000 1.059 145 A CA -0.616 51.436 52.037 0.024 0.000 0.698 145 A CB 2.510 21.460 19.000 -0.082 0.000 1.289 145 A HN 0.657 nan 8.150 nan 0.000 0.404 146 V N 0.866 120.724 119.914 -0.094 0.000 3.098 146 V HA 0.691 4.812 4.120 0.001 0.000 0.294 146 V C -0.447 175.571 176.094 -0.126 0.000 1.351 146 V CA 0.049 62.231 62.300 -0.197 0.000 0.999 146 V CB 2.867 34.380 31.823 -0.518 0.000 1.104 146 V HN 1.418 nan 8.190 nan 0.000 0.438 147 T N 1.311 115.793 114.554 -0.119 0.000 2.885 147 T HA 0.861 5.211 4.350 0.001 0.000 0.285 147 T C -0.939 173.698 174.700 -0.105 0.000 1.019 147 T CA -0.780 61.270 62.100 -0.082 0.000 1.010 147 T CB 1.848 70.680 68.868 -0.059 0.000 1.022 147 T HN 0.466 nan 8.240 nan 0.000 0.466 148 V N 1.402 121.270 119.914 -0.077 0.000 2.448 148 V HA 0.804 4.924 4.120 0.001 0.000 0.295 148 V C 0.040 176.081 176.094 -0.088 0.000 1.025 148 V CA -0.894 61.330 62.300 -0.126 0.000 0.859 148 V CB 1.186 32.949 31.823 -0.100 0.000 0.988 148 V HN 1.329 nan 8.190 nan 0.000 0.431 149 A N 4.194 126.915 122.820 -0.165 0.000 2.371 149 A HA 0.855 5.176 4.320 0.001 0.000 0.311 149 A C -1.591 175.893 177.584 -0.166 0.000 1.068 149 A CA -0.535 51.460 52.037 -0.071 0.000 0.744 149 A CB 0.969 19.947 19.000 -0.037 0.000 1.239 149 A HN 0.786 nan 8.150 nan 0.000 0.435 150 W N 1.541 122.851 121.300 0.017 0.000 2.551 150 W HA 0.637 5.297 4.660 0.001 0.000 0.330 150 W C 0.233 176.771 176.519 0.030 0.000 1.063 150 W CA -0.205 57.162 57.345 0.036 0.000 1.222 150 W CB 1.782 31.274 29.460 0.053 0.000 1.349 150 W HN 0.530 nan 8.180 nan 0.000 0.536 151 K N 1.771 122.345 120.400 0.290 0.000 2.426 151 K HA 0.827 5.148 4.320 0.001 0.000 0.251 151 K C -1.129 175.549 176.600 0.131 0.000 0.941 151 K CA -1.192 55.187 56.287 0.154 0.000 0.808 151 K CB 2.280 34.818 32.500 0.064 0.000 1.265 151 K HN 0.444 nan 8.250 nan 0.000 0.432 152 A N 2.093 124.884 122.820 -0.047 0.000 2.311 152 A HA 0.390 4.711 4.320 0.001 0.000 0.306 152 A C -0.743 176.686 177.584 -0.259 0.000 1.189 152 A CA -0.460 51.361 52.037 -0.360 0.000 0.791 152 A CB 0.348 18.956 19.000 -0.655 0.000 1.172 152 A HN 0.872 nan 8.150 nan 0.000 0.481 153 D N 2.595 122.856 120.400 -0.233 0.000 2.689 153 D HA -0.234 4.407 4.640 0.001 0.000 0.237 153 D C 0.887 177.154 176.300 -0.055 0.000 1.148 153 D CA 2.080 56.017 54.000 -0.106 0.000 0.656 153 D CB -1.509 39.260 40.800 -0.052 0.000 1.050 153 D HN 1.752 nan 8.370 nan 0.000 0.426 154 S N -3.690 111.984 115.700 -0.043 0.000 3.358 154 S HA -0.289 4.181 4.470 0.001 0.000 0.309 154 S C 0.329 174.922 174.600 -0.010 0.000 1.247 154 S CA 1.374 59.562 58.200 -0.018 0.000 0.961 154 S CB -1.642 61.549 63.200 -0.016 0.000 1.074 154 S HN 0.425 nan 8.310 nan 0.000 0.625 155 S N 3.140 118.830 115.700 -0.016 0.000 2.525 155 S HA 0.692 5.163 4.470 0.001 0.000 0.290 155 S C -2.487 172.121 174.600 0.012 0.000 1.152 155 S CA -1.316 56.883 58.200 -0.002 0.000 1.072 155 S CB 1.429 64.629 63.200 -0.001 0.000 1.027 155 S HN 0.272 nan 8.310 nan 0.000 0.500 156 P HA 0.177 nan 4.420 nan 0.000 0.268 156 P C -1.185 176.150 177.300 0.059 0.000 1.204 156 P CA -0.187 62.945 63.100 0.053 0.000 0.768 156 P CB 0.383 32.109 31.700 0.044 0.000 0.842 157 V N 5.018 124.993 119.914 0.101 0.000 2.417 157 V HA 0.279 4.399 4.120 0.001 0.000 0.291 157 V C 0.996 177.147 176.094 0.095 0.000 1.024 157 V CA -0.097 62.254 62.300 0.084 0.000 0.861 157 V CB 1.675 33.555 31.823 0.094 0.000 0.985 157 V HN 0.533 nan 8.190 nan 0.000 0.436 158 K N 2.492 122.925 120.400 0.055 0.000 2.424 158 K HA 0.417 4.737 4.320 0.001 0.000 0.198 158 K C 0.804 177.417 176.600 0.022 0.000 1.190 158 K CA 0.296 56.615 56.287 0.053 0.000 0.935 158 K CB 0.974 33.502 32.500 0.047 0.000 1.087 158 K HN 0.714 nan 8.250 nan 0.000 0.524 159 A N 0.835 123.658 122.820 0.005 0.000 2.388 159 A HA 0.476 4.797 4.320 0.001 0.000 0.257 159 A C 0.989 178.543 177.584 -0.050 0.000 1.095 159 A CA 0.681 52.712 52.037 -0.011 0.000 0.791 159 A CB -0.234 18.765 19.000 -0.001 0.000 1.029 159 A HN 0.495 nan 8.150 nan 0.000 0.489 160 G N 0.509 109.278 108.800 -0.052 0.000 2.143 160 G HA2 -0.138 3.822 3.960 0.001 0.000 0.248 160 G HA3 -0.138 3.822 3.960 0.001 0.000 0.248 160 G C 0.072 174.893 174.900 -0.131 0.000 0.991 160 G CA 0.203 45.252 45.100 -0.085 0.000 0.689 160 G HN 1.350 nan 8.290 nan 0.000 0.522 161 V N 0.272 120.126 119.914 -0.099 0.000 2.407 161 V HA 0.613 4.734 4.120 0.001 0.000 0.278 161 V C 0.233 176.348 176.094 0.036 0.000 1.037 161 V CA -0.250 62.001 62.300 -0.081 0.000 0.900 161 V CB 1.639 33.461 31.823 -0.002 0.000 0.983 161 V HN 0.379 nan 8.190 nan 0.000 0.459 162 E N 2.322 122.579 120.200 0.095 0.000 2.246 162 E HA 0.594 4.944 4.350 0.001 0.000 0.266 162 E C -0.657 176.086 176.600 0.238 0.000 0.880 162 E CA -0.470 56.011 56.400 0.135 0.000 0.762 162 E CB 2.214 31.962 29.700 0.079 0.000 1.180 162 E HN 0.834 nan 8.360 nan 0.000 0.416 163 T N -0.321 114.354 114.554 0.201 0.000 2.876 163 T HA 0.504 4.855 4.350 0.001 0.000 0.289 163 T C 0.242 175.045 174.700 0.172 0.000 1.014 163 T CA -0.906 61.324 62.100 0.216 0.000 0.986 163 T CB 1.441 70.419 68.868 0.184 0.000 1.021 163 T HN 0.374 nan 8.240 nan 0.000 0.458 164 T N 0.584 115.250 114.554 0.187 0.000 2.828 164 T HA 0.488 4.839 4.350 0.001 0.000 0.290 164 T C 0.778 175.562 174.700 0.140 0.000 1.019 164 T CA -0.398 61.796 62.100 0.157 0.000 1.031 164 T CB 0.182 69.153 68.868 0.173 0.000 1.001 164 T HN 1.023 nan 8.240 nan 0.000 0.531 165 T N 0.149 114.778 114.554 0.125 0.000 2.898 165 T HA 0.421 4.771 4.350 0.001 0.000 0.301 165 T C -2.367 172.439 174.700 0.176 0.000 1.049 165 T CA -1.443 60.734 62.100 0.128 0.000 1.095 165 T CB -0.047 68.884 68.868 0.105 0.000 0.976 165 T HN 0.647 nan 8.240 nan 0.000 0.539 166 P HA 0.271 nan 4.420 nan 0.000 0.271 166 P C -0.604 176.874 177.300 0.297 0.000 1.218 166 P CA -0.354 62.941 63.100 0.325 0.000 0.780 166 P CB 0.815 32.738 31.700 0.372 0.000 0.901 167 S N 1.267 117.126 115.700 0.265 0.000 2.549 167 S HA 0.409 4.880 4.470 0.001 0.000 0.280 167 S C -0.426 174.124 174.600 -0.083 0.000 1.109 167 S CA -1.039 57.250 58.200 0.149 0.000 0.905 167 S CB 1.661 64.906 63.200 0.075 0.000 1.081 167 S HN 0.227 nan 8.310 nan 0.000 0.477 168 K N 2.015 122.245 120.400 -0.283 0.000 2.412 168 K HA 0.160 4.480 4.320 0.001 0.000 0.281 168 K C 0.406 176.806 176.600 -0.333 0.000 1.027 168 K CA 0.110 56.030 56.287 -0.611 0.000 0.989 168 K CB 0.518 32.737 32.500 -0.469 0.000 0.935 168 K HN 0.689 nan 8.250 nan 0.000 0.475 169 Q N 0.303 119.896 119.800 -0.345 0.000 2.189 169 Q HA 0.108 4.448 4.340 0.001 0.000 0.193 169 Q C 1.259 177.162 176.000 -0.162 0.000 1.034 169 Q CA -0.454 55.233 55.803 -0.194 0.000 1.062 169 Q CB 0.596 29.235 28.738 -0.165 0.000 1.118 169 Q HN 0.522 nan 8.270 nan 0.000 0.569 170 S N 0.509 116.145 115.700 -0.107 0.000 2.406 170 S HA -0.108 4.363 4.470 0.001 0.000 0.228 170 S C 1.249 175.796 174.600 -0.089 0.000 1.020 170 S CA 1.063 59.212 58.200 -0.084 0.000 0.965 170 S CB -0.240 62.926 63.200 -0.057 0.000 0.798 170 S HN 0.475 nan 8.310 nan 0.000 0.488 171 N N 2.367 121.010 118.700 -0.096 0.000 2.430 171 N HA -0.043 4.698 4.740 0.001 0.000 0.186 171 N C 0.399 175.841 175.510 -0.114 0.000 1.032 171 N CA 0.593 53.588 53.050 -0.092 0.000 0.893 171 N CB -0.379 38.057 38.487 -0.085 0.000 0.957 171 N HN 0.262 nan 8.380 nan 0.000 0.442 172 N N -1.508 117.102 118.700 -0.150 0.000 2.936 172 N HA -0.184 4.556 4.740 0.001 0.000 0.236 172 N C -0.477 174.928 175.510 -0.175 0.000 0.930 172 N CA 1.000 53.944 53.050 -0.177 0.000 0.966 172 N CB -0.867 37.543 38.487 -0.127 0.000 1.090 172 N HN 0.444 nan 8.380 nan 0.000 0.592 173 K N -0.615 119.690 120.400 -0.158 0.000 2.179 173 K HA 0.433 4.753 4.320 0.001 0.000 0.238 173 K C -0.152 176.258 176.600 -0.317 0.000 1.033 173 K CA -0.186 56.058 56.287 -0.071 0.000 0.926 173 K CB 0.498 32.971 32.500 -0.045 0.000 1.151 173 K HN -0.006 nan 8.250 nan 0.000 0.492 174 Y N -0.811 119.206 120.300 -0.472 0.000 2.549 174 Y HA 0.566 5.117 4.550 0.001 0.000 0.339 174 Y C -0.264 175.084 175.900 -0.920 0.000 1.053 174 Y CA -0.909 56.747 58.100 -0.740 0.000 1.105 174 Y CB 2.250 40.137 38.460 -0.955 0.000 1.258 174 Y HN 0.561 nan 8.280 nan 0.000 0.478 175 A N 1.001 123.656 122.820 -0.276 0.000 2.498 175 A HA 0.975 5.295 4.320 0.001 0.000 0.298 175 A C -1.469 176.289 177.584 0.291 0.000 1.075 175 A CA -0.240 51.831 52.037 0.056 0.000 0.714 175 A CB 1.391 20.414 19.000 0.038 0.000 1.299 175 A HN 0.970 nan 8.150 nan 0.000 0.407 176 A N 0.297 123.349 122.820 0.386 0.000 2.602 176 A HA 0.945 5.265 4.320 0.001 0.000 0.290 176 A C -0.410 177.283 177.584 0.182 0.000 1.114 176 A CA 0.115 52.321 52.037 0.281 0.000 0.683 176 A CB 1.178 20.358 19.000 0.300 0.000 1.281 176 A HN 2.310 nan 8.150 nan 0.000 0.416 177 S N -0.464 115.327 115.700 0.152 0.000 2.564 177 S HA 0.844 5.314 4.470 0.001 0.000 0.274 177 S C -0.685 173.970 174.600 0.092 0.000 1.124 177 S CA -0.413 57.832 58.200 0.074 0.000 0.869 177 S CB 1.663 64.897 63.200 0.056 0.000 1.105 177 S HN 1.655 nan 8.310 nan 0.000 0.472 178 S N 0.639 116.340 115.700 0.001 0.000 2.538 178 S HA 0.710 5.181 4.470 0.001 0.000 0.288 178 S C -2.018 172.661 174.600 0.132 0.000 1.108 178 S CA -0.544 57.779 58.200 0.206 0.000 0.971 178 S CB 0.565 63.963 63.200 0.330 0.000 1.041 178 S HN 0.620 nan 8.310 nan 0.000 0.483 179 Y N 3.100 123.549 120.300 0.248 0.000 2.341 179 Y HA 0.616 5.166 4.550 0.001 0.000 0.338 179 Y C -0.357 175.408 175.900 -0.225 0.000 0.965 179 Y CA -0.906 57.227 58.100 0.055 0.000 1.108 179 Y CB 1.682 40.145 38.460 0.005 0.000 1.180 179 Y HN 0.536 nan 8.280 nan 0.000 0.458 180 L N 3.266 124.222 121.223 -0.445 0.000 2.294 180 L HA 0.592 4.933 4.340 0.001 0.000 0.283 180 L C -0.674 175.972 176.870 -0.372 0.000 1.015 180 L CA -0.194 54.215 54.840 -0.719 0.000 0.831 180 L CB 1.042 42.188 42.059 -1.521 0.000 1.217 180 L HN 0.493 nan 8.230 nan 0.000 0.420 181 S N 6.158 121.719 115.700 -0.231 0.000 2.499 181 S HA 0.781 5.251 4.470 0.001 0.000 0.279 181 S C -0.400 174.124 174.600 -0.125 0.000 1.219 181 S CA -0.455 57.656 58.200 -0.149 0.000 1.062 181 S CB 0.700 63.842 63.200 -0.097 0.000 0.978 181 S HN 0.571 nan 8.310 nan 0.000 0.489 182 L N 1.722 122.887 121.223 -0.096 0.000 2.415 182 L HA 0.552 4.893 4.340 0.001 0.000 0.256 182 L C 0.446 177.319 176.870 0.005 0.000 1.010 182 L CA -1.062 53.763 54.840 -0.025 0.000 0.826 182 L CB 2.359 44.424 42.059 0.010 0.000 1.405 182 L HN 0.662 nan 8.230 nan 0.000 0.410 183 T N -2.974 111.611 114.554 0.052 0.000 2.849 183 T HA 0.268 4.619 4.350 0.001 0.000 0.284 183 T C -2.073 172.699 174.700 0.120 0.000 1.004 183 T CA -1.512 60.625 62.100 0.061 0.000 1.021 183 T CB 1.315 70.219 68.868 0.061 0.000 1.013 183 T HN 0.319 nan 8.240 nan 0.000 0.527 184 P HA -0.057 nan 4.420 nan 0.000 0.218 184 P C 1.193 178.623 177.300 0.217 0.000 1.148 184 P CA 0.985 64.201 63.100 0.193 0.000 0.822 184 P CB 0.072 31.848 31.700 0.127 0.000 0.784 185 E N -0.438 119.847 120.200 0.141 0.000 2.047 185 E HA -0.175 4.175 4.350 0.001 0.000 0.191 185 E C 2.186 178.867 176.600 0.136 0.000 0.987 185 E CA 1.195 57.659 56.400 0.107 0.000 0.799 185 E CB -0.898 28.845 29.700 0.070 0.000 0.752 185 E HN 0.353 nan 8.360 nan 0.000 0.449 186 Q N -0.289 119.620 119.800 0.182 0.000 2.030 186 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 186 Q C 2.026 178.277 176.000 0.419 0.000 0.986 186 Q CA 1.526 57.495 55.803 0.276 0.000 0.843 186 Q CB -0.486 28.402 28.738 0.249 0.000 0.904 186 Q HN 0.511 nan 8.270 nan 0.000 0.420 187 W N 1.829 123.232 121.300 0.172 0.000 2.317 187 W HA -0.255 4.406 4.660 0.001 0.000 0.318 187 W C 1.141 177.814 176.519 0.256 0.000 1.227 187 W CA 1.417 58.847 57.345 0.142 0.000 1.269 187 W CB -0.072 29.375 29.460 -0.022 0.000 1.155 187 W HN 0.042 nan 8.180 nan 0.000 0.484 188 K N 0.336 120.679 120.400 -0.095 0.000 2.486 188 K HA -0.067 4.254 4.320 0.001 0.000 0.194 188 K C 1.775 178.278 176.600 -0.162 0.000 1.033 188 K CA 1.179 57.306 56.287 -0.268 0.000 1.004 188 K CB -0.113 32.342 32.500 -0.074 0.000 0.798 188 K HN 0.092 nan 8.250 nan 0.000 0.495 189 S N -0.417 115.234 115.700 -0.081 0.000 2.582 189 S HA 0.109 4.579 4.470 0.001 0.000 0.234 189 S C -0.190 174.145 174.600 -0.442 0.000 0.961 189 S CA -0.605 57.472 58.200 -0.205 0.000 0.953 189 S CB -0.133 62.949 63.200 -0.197 0.000 0.800 189 S HN 0.173 nan 8.310 nan 0.000 0.471 190 H N -0.087 118.918 119.070 -0.109 0.000 2.747 190 H HA 0.548 5.104 4.556 0.001 0.000 0.371 190 H C 0.875 176.055 175.328 -0.247 0.000 1.161 190 H CA -1.041 54.876 56.048 -0.218 0.000 1.167 190 H CB 1.223 30.728 29.762 -0.429 0.000 1.732 190 H HN -0.116 nan 8.280 nan 0.000 0.544 191 R N 0.575 121.008 120.500 -0.111 0.000 2.093 191 R HA 0.041 4.381 4.340 0.001 0.000 0.224 191 R C -0.071 176.171 176.300 -0.098 0.000 1.101 191 R CA 1.193 57.230 56.100 -0.104 0.000 0.979 191 R CB 0.209 30.464 30.300 -0.075 0.000 0.877 191 R HN 0.648 nan 8.270 nan 0.000 0.441 192 S N -1.702 113.899 115.700 -0.165 0.000 2.565 192 S HA 0.468 4.938 4.470 0.001 0.000 0.269 192 S C -1.456 173.007 174.600 -0.227 0.000 1.153 192 S CA -1.020 57.145 58.200 -0.059 0.000 0.835 192 S CB 1.240 64.444 63.200 0.005 0.000 1.122 192 S HN 0.115 nan 8.310 nan 0.000 0.462 193 Y N 0.767 121.144 120.300 0.129 0.000 2.477 193 Y HA 0.725 5.275 4.550 0.001 0.000 0.347 193 Y C 0.238 176.245 175.900 0.178 0.000 0.981 193 Y CA -0.585 57.628 58.100 0.188 0.000 1.033 193 Y CB 2.609 41.256 38.460 0.312 0.000 1.245 193 Y HN 0.994 nan 8.280 nan 0.000 0.455 194 S N 0.711 116.592 115.700 0.301 0.000 2.526 194 S HA 0.590 5.061 4.470 0.001 0.000 0.293 194 S C -1.219 173.364 174.600 -0.028 0.000 1.092 194 S CA -0.794 57.478 58.200 0.121 0.000 0.980 194 S CB 1.453 64.673 63.200 0.033 0.000 1.048 194 S HN 0.862 nan 8.310 nan 0.000 0.483 195 c N 3.443 121.862 118.600 -0.301 0.000 2.303 195 c HA 0.625 5.196 4.570 0.001 0.000 0.326 195 c C -0.529 173.290 174.090 -0.451 0.000 1.285 195 c CA -0.089 55.771 56.329 -0.782 0.000 1.675 195 c CB -0.230 41.674 42.510 -1.009 0.000 2.289 195 c HN 0.962 nan 8.230 nan 0.000 0.512 196 Q N 4.427 123.972 119.800 -0.426 0.000 2.327 196 Q HA 0.574 4.915 4.340 0.001 0.000 0.270 196 Q C -1.128 174.723 176.000 -0.247 0.000 1.022 196 Q CA -0.472 55.179 55.803 -0.254 0.000 0.773 196 Q CB 2.250 30.889 28.738 -0.165 0.000 1.251 196 Q HN 0.649 nan 8.270 nan 0.000 0.457 197 V N 2.540 122.329 119.914 -0.208 0.000 2.357 197 V HA 0.366 4.487 4.120 0.001 0.000 0.284 197 V C -0.192 175.815 176.094 -0.145 0.000 1.018 197 V CA -0.554 61.626 62.300 -0.200 0.000 0.841 197 V CB 1.670 33.356 31.823 -0.230 0.000 0.991 197 V HN 0.736 nan 8.190 nan 0.000 0.437 198 T N 4.869 119.347 114.554 -0.126 0.000 2.749 198 T HA 0.415 4.766 4.350 0.001 0.000 0.287 198 T C -0.551 174.109 174.700 -0.067 0.000 0.970 198 T CA -0.186 61.864 62.100 -0.084 0.000 0.980 198 T CB 0.227 69.049 68.868 -0.078 0.000 0.924 198 T HN 0.732 nan 8.240 nan 0.000 0.456 199 H N 3.238 122.217 119.070 -0.151 0.000 2.924 199 H HA 0.141 4.698 4.556 0.001 0.000 0.333 199 H C -0.467 174.809 175.328 -0.086 0.000 0.979 199 H CA -0.420 55.537 56.048 -0.151 0.000 1.326 199 H CB 0.872 30.526 29.762 -0.180 0.000 1.600 199 H HN 0.637 nan 8.280 nan 0.000 0.520 200 E N 3.662 123.579 120.200 -0.471 0.000 2.228 200 E HA -0.211 4.140 4.350 0.001 0.000 0.213 200 E C 1.011 177.531 176.600 -0.134 0.000 1.282 200 E CA 1.158 57.376 56.400 -0.304 0.000 0.707 200 E CB -1.814 27.696 29.700 -0.317 0.000 1.150 200 E HN 1.122 nan 8.360 nan 0.000 0.362 201 G N -0.843 107.893 108.800 -0.107 0.000 2.189 201 G HA2 -0.364 3.597 3.960 0.001 0.000 0.267 201 G HA3 -0.364 3.597 3.960 0.001 0.000 0.267 201 G C 0.276 175.151 174.900 -0.041 0.000 0.975 201 G CA 0.694 45.755 45.100 -0.065 0.000 0.644 201 G HN 0.474 nan 8.290 nan 0.000 0.537 202 S N 0.066 115.750 115.700 -0.028 0.000 2.482 202 S HA 0.710 5.181 4.470 0.001 0.000 0.303 202 S C -0.054 174.537 174.600 -0.015 0.000 1.091 202 S CA -0.255 57.939 58.200 -0.011 0.000 1.057 202 S CB 2.091 65.298 63.200 0.012 0.000 1.031 202 S HN 0.361 nan 8.310 nan 0.000 0.485 203 T N 2.447 116.983 114.554 -0.029 0.000 2.794 203 T HA 0.511 4.862 4.350 0.001 0.000 0.280 203 T C -0.432 174.237 174.700 -0.052 0.000 0.987 203 T CA -0.459 61.612 62.100 -0.049 0.000 0.993 203 T CB 1.065 69.899 68.868 -0.057 0.000 0.939 203 T HN 0.331 nan 8.240 nan 0.000 0.449 204 V N 3.685 123.555 119.914 -0.072 0.000 2.435 204 V HA 0.449 4.569 4.120 0.001 0.000 0.290 204 V C 0.102 176.134 176.094 -0.102 0.000 1.030 204 V CA -0.719 61.535 62.300 -0.077 0.000 0.881 204 V CB 1.656 33.433 31.823 -0.078 0.000 0.983 204 V HN 0.831 nan 8.190 nan 0.000 0.445 205 E N 3.502 123.648 120.200 -0.089 0.000 2.238 205 E HA 0.594 4.944 4.350 0.001 0.000 0.267 205 E C -1.097 175.447 176.600 -0.092 0.000 0.887 205 E CA -0.971 55.369 56.400 -0.100 0.000 0.769 205 E CB 2.267 31.923 29.700 -0.073 0.000 1.187 205 E HN 0.387 nan 8.360 nan 0.000 0.416 206 K N 1.234 121.567 120.400 -0.110 0.000 2.426 206 K HA 0.508 4.829 4.320 0.001 0.000 0.251 206 K C -0.629 175.948 176.600 -0.039 0.000 0.941 206 K CA -0.627 55.612 56.287 -0.080 0.000 0.808 206 K CB 2.108 34.545 32.500 -0.105 0.000 1.265 206 K HN 0.735 nan 8.250 nan 0.000 0.432 207 T N -2.497 112.061 114.554 0.007 0.000 2.906 207 T HA 0.722 5.073 4.350 0.001 0.000 0.295 207 T C -0.878 173.888 174.700 0.110 0.000 1.061 207 T CA -0.825 61.321 62.100 0.075 0.000 1.000 207 T CB 1.715 70.620 68.868 0.060 0.000 1.103 207 T HN 0.219 nan 8.240 nan 0.000 0.486 208 V N 0.187 120.227 119.914 0.209 0.000 3.049 208 V HA 0.898 5.019 4.120 0.001 0.000 0.309 208 V C -1.322 174.965 176.094 0.322 0.000 1.148 208 V CA -0.583 61.868 62.300 0.252 0.000 0.990 208 V CB 2.051 34.044 31.823 0.284 0.000 1.039 208 V HN 1.565 nan 8.190 nan 0.000 0.430 209 A N 5.457 128.434 122.820 0.260 0.000 2.393 209 A HA 0.980 5.301 4.320 0.001 0.000 0.306 209 A C -2.754 174.887 177.584 0.095 0.000 1.050 209 A CA -1.392 50.729 52.037 0.140 0.000 0.724 209 A CB 1.391 20.431 19.000 0.068 0.000 1.248 209 A HN 0.724 nan 8.150 nan 0.000 0.424 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 210 P CB 0.000 31.226 31.700 -0.790 0.000 0.726