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 2qbg_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 2.656 122.445 119.800 -0.018 0.000 2.050 2 Q HA 0.494 4.834 4.340 -0.000 0.000 0.200 2 Q C 0.159 176.131 176.000 -0.047 0.000 0.988 2 Q CA 1.533 57.322 55.803 -0.025 0.000 0.845 2 Q CB -0.064 28.658 28.738 -0.027 0.000 0.917 2 Q HN 1.643 nan 8.270 nan 0.000 0.481 3 V N -0.429 119.442 119.914 -0.071 0.000 3.627 3 V HA -0.226 3.894 4.120 -0.000 0.000 0.518 3 V C -0.343 175.671 176.094 -0.133 0.000 0.682 3 V CA 0.001 62.233 62.300 -0.113 0.000 2.073 3 V CB -1.401 30.355 31.823 -0.111 0.000 2.489 3 V HN 0.336 nan 8.190 nan 0.000 0.513 4 I N 3.150 123.587 120.570 -0.221 0.000 2.532 4 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 4 I C 0.793 176.789 176.117 -0.201 0.000 1.014 4 I CA -0.761 60.392 61.300 -0.246 0.000 1.340 4 I CB 0.928 38.602 38.000 -0.544 0.000 1.422 4 I HN 0.750 nan 8.210 nan 0.000 0.528 5 L N 4.511 125.692 121.223 -0.069 0.000 2.475 5 L HA 0.222 4.562 4.340 -0.000 0.000 0.253 5 L C 0.388 177.296 176.870 0.062 0.000 1.198 5 L CA -0.080 54.747 54.840 -0.022 0.000 0.814 5 L CB 0.836 42.904 42.059 0.014 0.000 1.134 5 L HN 0.603 nan 8.230 nan 0.000 0.478 6 L N 0.330 121.581 121.223 0.046 0.000 3.521 6 L HA 0.349 4.689 4.340 -0.000 0.000 0.323 6 L C -0.677 176.221 176.870 0.046 0.000 1.268 6 L CA 0.345 55.245 54.840 0.101 0.000 1.064 6 L CB 0.593 42.701 42.059 0.081 0.000 1.455 6 L HN 0.622 nan 8.230 nan 0.000 0.622 7 D N -2.555 117.858 120.400 0.022 0.000 3.485 7 D HA 0.108 4.748 4.640 -0.000 0.000 0.358 7 D C 0.597 176.906 176.300 0.014 0.000 1.487 7 D CA -0.471 53.535 54.000 0.010 0.000 0.922 7 D CB 0.691 41.483 40.800 -0.014 0.000 1.479 7 D HN -0.191 nan 8.370 nan 0.000 0.567 8 K N -0.139 120.270 120.400 0.015 0.000 1.968 8 K HA 0.077 4.397 4.320 -0.000 0.000 0.222 8 K C -0.405 176.219 176.600 0.041 0.000 1.043 8 K CA 1.720 58.025 56.287 0.029 0.000 0.991 8 K CB -0.400 32.120 32.500 0.034 0.000 0.744 8 K HN 0.348 nan 8.250 nan 0.000 0.445 9 V N 0.589 120.537 119.914 0.056 0.000 3.973 9 V HA -0.266 3.854 4.120 -0.000 0.000 0.478 9 V C 1.092 177.249 176.094 0.104 0.000 0.682 9 V CA 0.427 62.784 62.300 0.094 0.000 1.931 9 V CB -2.126 29.731 31.823 0.057 0.000 2.329 9 V HN 0.736 nan 8.190 nan 0.000 0.500 10 A N 4.483 127.376 122.820 0.122 0.000 2.648 10 A HA -0.316 4.004 4.320 -0.000 0.000 0.237 10 A C 1.278 178.911 177.584 0.080 0.000 1.571 10 A CA 2.732 54.827 52.037 0.096 0.000 1.044 10 A CB -0.637 18.423 19.000 0.100 0.000 0.632 10 A HN 1.171 nan 8.150 nan 0.000 0.501 11 N N 0.318 119.071 118.700 0.088 0.000 2.482 11 N HA 0.391 5.131 4.740 -0.000 0.000 0.220 11 N C -0.912 174.642 175.510 0.073 0.000 1.255 11 N CA 0.984 54.076 53.050 0.071 0.000 0.850 11 N CB -0.481 38.045 38.487 0.065 0.000 1.127 11 N HN 0.589 nan 8.380 nan 0.000 0.475 12 L N -4.411 116.855 121.223 0.072 0.000 3.688 12 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 12 L C -0.617 176.283 176.870 0.049 0.000 0.993 12 L CA -1.004 53.871 54.840 0.059 0.000 1.283 12 L CB 0.671 42.768 42.059 0.063 0.000 1.960 12 L HN -0.125 nan 8.230 nan 0.000 0.652 13 G N 0.707 109.532 108.800 0.042 0.000 2.354 13 G HA2 0.546 4.506 3.960 -0.000 0.000 0.285 13 G HA3 0.546 4.506 3.960 -0.000 0.000 0.285 13 G C -0.305 174.618 174.900 0.038 0.000 1.390 13 G CA -0.125 44.998 45.100 0.038 0.000 1.231 13 G HN 0.478 nan 8.290 nan 0.000 0.603 14 S N 2.678 118.405 115.700 0.047 0.000 2.937 14 S HA 0.172 4.642 4.470 -0.000 0.000 0.252 14 S C 1.007 175.644 174.600 0.062 0.000 1.022 14 S CA -0.447 57.783 58.200 0.049 0.000 1.079 14 S CB 0.347 63.578 63.200 0.053 0.000 1.035 14 S HN 0.907 nan 8.310 nan 0.000 0.594 15 L N 1.765 123.029 121.223 0.069 0.000 3.970 15 L HA -0.223 4.117 4.340 -0.000 0.000 0.425 15 L C 0.557 177.517 176.870 0.150 0.000 1.162 15 L CA 1.635 56.524 54.840 0.083 0.000 0.968 15 L CB -1.830 40.245 42.059 0.027 0.000 1.896 15 L HN 0.718 nan 8.230 nan 0.000 1.006 16 G N -0.367 108.574 108.800 0.235 0.000 3.181 16 G HA2 0.006 3.966 3.960 -0.000 0.000 0.230 16 G HA3 0.006 3.966 3.960 -0.000 0.000 0.230 16 G C -0.501 174.541 174.900 0.235 0.000 2.154 16 G CA -0.004 45.341 45.100 0.408 0.000 1.020 16 G HN 0.382 nan 8.290 nan 0.000 0.494 17 D N 0.000 120.486 120.400 0.143 0.000 2.340 17 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 17 D C -0.715 175.608 176.300 0.037 0.000 0.988 17 D CA -0.298 53.749 54.000 0.078 0.000 0.959 17 D CB 2.093 42.926 40.800 0.055 0.000 1.226 17 D HN 0.098 nan 8.370 nan 0.000 0.509 18 Q N 2.166 121.981 119.800 0.025 0.000 2.401 18 Q HA 0.416 4.756 4.340 -0.000 0.000 0.260 18 Q C -1.383 174.620 176.000 0.005 0.000 1.034 18 Q CA -0.741 55.062 55.803 0.000 0.000 0.737 18 Q CB 1.175 29.913 28.738 0.001 0.000 1.227 18 Q HN 0.344 nan 8.270 nan 0.000 0.488 19 V N 1.194 121.109 119.914 0.001 0.000 2.540 19 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 19 V C -0.090 176.012 176.094 0.012 0.000 1.035 19 V CA -1.153 61.155 62.300 0.014 0.000 0.873 19 V CB 1.748 33.588 31.823 0.027 0.000 0.992 19 V HN 0.662 nan 8.190 nan 0.000 0.428 20 N N 2.959 121.670 118.700 0.019 0.000 2.508 20 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 20 N C -0.789 174.746 175.510 0.041 0.000 1.145 20 N CA 0.307 53.370 53.050 0.021 0.000 0.973 20 N CB 1.308 39.806 38.487 0.017 0.000 1.305 20 N HN 0.722 nan 8.380 nan 0.000 0.506 21 V N 3.341 123.286 119.914 0.052 0.000 2.881 21 V HA 0.345 4.465 4.120 -0.000 0.000 0.316 21 V C -0.087 176.065 176.094 0.097 0.000 1.070 21 V CA -0.964 61.398 62.300 0.102 0.000 0.976 21 V CB 1.480 33.401 31.823 0.164 0.000 1.038 21 V HN 0.486 nan 8.190 nan 0.000 0.446 22 K N 3.496 123.970 120.400 0.124 0.000 2.524 22 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 22 K C 1.160 177.824 176.600 0.107 0.000 0.993 22 K CA 0.584 56.930 56.287 0.099 0.000 1.030 22 K CB 0.531 33.084 32.500 0.089 0.000 0.891 22 K HN 0.818 nan 8.250 nan 0.000 0.488 23 A N 3.412 126.271 122.820 0.065 0.000 2.178 23 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 23 A C 1.981 179.607 177.584 0.070 0.000 1.157 23 A CA 1.780 53.847 52.037 0.051 0.000 0.689 23 A CB -0.580 18.437 19.000 0.029 0.000 0.787 23 A HN 0.948 nan 8.150 nan 0.000 0.465 24 G N -1.831 107.025 108.800 0.093 0.000 2.396 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 24 G C 1.457 176.467 174.900 0.183 0.000 1.166 24 G CA 0.906 46.068 45.100 0.103 0.000 0.793 24 G HN 0.469 nan 8.290 nan 0.000 0.533 25 Y N 2.209 122.535 120.300 0.044 0.000 2.403 25 Y HA 0.297 4.847 4.550 -0.000 0.000 0.291 25 Y C 1.604 177.569 175.900 0.108 0.000 1.143 25 Y CA -0.123 58.024 58.100 0.078 0.000 1.257 25 Y CB -0.605 37.897 38.460 0.070 0.000 0.984 25 Y HN 0.251 nan 8.280 nan 0.000 0.550 26 A N -0.505 122.387 122.820 0.120 0.000 2.256 26 A HA 0.615 4.935 4.320 -0.000 0.000 0.318 26 A C 0.712 178.320 177.584 0.039 0.000 1.103 26 A CA -0.352 51.687 52.037 0.002 0.000 0.860 26 A CB 0.643 19.627 19.000 -0.026 0.000 1.182 26 A HN 0.239 nan 8.150 nan 0.000 0.501 27 R N -0.645 119.859 120.500 0.007 0.000 3.946 27 R HA -0.190 4.150 4.340 -0.000 0.000 0.329 27 R C 0.137 176.468 176.300 0.051 0.000 1.209 27 R CA 1.792 57.902 56.100 0.018 0.000 0.909 27 R CB -2.077 28.233 30.300 0.017 0.000 1.355 27 R HN 0.949 nan 8.270 nan 0.000 0.539 28 N N -3.138 115.616 118.700 0.090 0.000 1.893 28 N HA 0.108 4.848 4.740 -0.000 0.000 0.232 28 N C 0.310 175.978 175.510 0.264 0.000 1.392 28 N CA 0.392 53.528 53.050 0.143 0.000 0.801 28 N CB 0.564 39.137 38.487 0.144 0.000 1.084 28 N HN 0.070 nan 8.380 nan 0.000 0.479 29 F N 0.240 120.195 119.950 0.008 0.000 1.746 29 F HA 0.326 4.853 4.527 -0.000 0.000 0.248 29 F C 0.675 176.415 175.800 -0.100 0.000 1.206 29 F CA -0.080 57.917 58.000 -0.005 0.000 1.313 29 F CB -0.265 38.795 39.000 0.101 0.000 1.848 29 F HN -0.248 nan 8.300 nan 0.000 0.333 30 L N 1.081 122.134 121.223 -0.282 0.000 2.127 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 30 L C 0.840 177.541 176.870 -0.281 0.000 1.089 30 L CA 1.065 55.652 54.840 -0.422 0.000 0.757 30 L CB -0.921 40.862 42.059 -0.460 0.000 0.899 30 L HN 0.029 nan 8.230 nan 0.000 0.434 31 V N -2.899 116.908 119.914 -0.178 0.000 3.842 31 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 31 V C -2.041 173.995 176.094 -0.098 0.000 1.228 31 V CA -1.659 60.568 62.300 -0.122 0.000 0.897 31 V CB -0.363 31.411 31.823 -0.081 0.000 1.257 31 V HN -0.079 nan 8.190 nan 0.000 0.451 32 P HA -0.201 nan 4.420 nan 0.000 0.019 32 P C 0.001 177.276 177.300 -0.042 0.000 0.520 32 P CA 1.873 64.953 63.100 -0.032 0.000 1.030 32 P CB -0.415 31.284 31.700 -0.002 0.000 1.886 33 Q N 0.305 120.051 119.800 -0.090 0.000 1.228 33 Q HA 0.151 4.491 4.340 -0.000 0.000 0.126 33 Q C 0.522 176.425 176.000 -0.162 0.000 0.604 33 Q CA 1.025 56.749 55.803 -0.131 0.000 0.594 33 Q CB -0.322 28.259 28.738 -0.261 0.000 1.042 33 Q HN 0.312 nan 8.270 nan 0.000 0.321 34 G N 1.623 110.329 108.800 -0.156 0.000 2.898 34 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.267 34 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.267 34 G C -0.018 174.780 174.900 -0.170 0.000 1.061 34 G CA 0.303 45.327 45.100 -0.127 0.000 1.230 34 G HN 0.084 nan 8.290 nan 0.000 0.569 35 K N -1.286 119.001 120.400 -0.189 0.000 2.570 35 K HA 0.567 4.887 4.320 -0.000 0.000 0.201 35 K C 0.456 176.962 176.600 -0.156 0.000 1.730 35 K CA 0.907 57.075 56.287 -0.198 0.000 1.034 35 K CB 1.087 33.382 32.500 -0.343 0.000 1.471 35 K HN 1.829 nan 8.250 nan 0.000 0.608 36 A N 0.337 123.066 122.820 -0.152 0.000 2.583 36 A HA 0.585 4.905 4.320 -0.000 0.000 0.292 36 A C -1.843 175.648 177.584 -0.154 0.000 1.045 36 A CA -0.460 51.488 52.037 -0.149 0.000 0.672 36 A CB 1.566 20.464 19.000 -0.170 0.000 1.283 36 A HN -0.099 nan 8.150 nan 0.000 0.419 37 V N 1.608 121.403 119.914 -0.199 0.000 2.686 37 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 37 V C -2.759 173.209 176.094 -0.210 0.000 1.065 37 V CA -2.223 59.960 62.300 -0.194 0.000 0.894 37 V CB 2.272 33.967 31.823 -0.213 0.000 1.004 37 V HN 0.759 nan 8.190 nan 0.000 0.424 38 P HA 0.050 nan 4.420 nan 0.000 0.266 38 P C -0.650 176.561 177.300 -0.148 0.000 1.180 38 P CA 0.373 63.398 63.100 -0.125 0.000 0.765 38 P CB 0.439 32.085 31.700 -0.090 0.000 0.806 39 A N 2.384 125.131 122.820 -0.121 0.000 3.004 39 A HA 0.293 4.613 4.320 -0.000 0.000 0.286 39 A C 0.458 177.991 177.584 -0.084 0.000 1.632 39 A CA -0.046 51.923 52.037 -0.114 0.000 1.339 39 A CB -0.904 18.045 19.000 -0.086 0.000 1.136 39 A HN 0.486 nan 8.150 nan 0.000 0.577 40 T N 0.580 115.079 114.554 -0.091 0.000 3.379 40 T HA 0.292 4.642 4.350 -0.000 0.000 0.274 40 T C 0.837 175.493 174.700 -0.074 0.000 1.555 40 T CA -0.735 61.321 62.100 -0.074 0.000 1.297 40 T CB -0.063 68.760 68.868 -0.075 0.000 1.132 40 T HN 0.650 nan 8.240 nan 0.000 0.722 41 K N 1.152 121.516 120.400 -0.060 0.000 6.999 41 K HA -0.367 3.953 4.320 -0.000 0.000 0.344 41 K C 1.615 178.170 176.600 -0.075 0.000 0.603 41 K CA 1.923 58.179 56.287 -0.052 0.000 1.181 41 K CB -1.853 30.619 32.500 -0.045 0.000 0.790 41 K HN 0.399 nan 8.250 nan 0.000 0.953 42 K N 1.779 122.121 120.400 -0.096 0.000 2.097 42 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 42 K C 1.869 178.337 176.600 -0.221 0.000 1.052 42 K CA 2.233 58.427 56.287 -0.155 0.000 0.932 42 K CB -0.561 31.849 32.500 -0.149 0.000 0.716 42 K HN 0.526 nan 8.250 nan 0.000 0.455 43 N N 1.186 119.786 118.700 -0.167 0.000 2.270 43 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 43 N C 1.935 177.393 175.510 -0.086 0.000 1.016 43 N CA 1.153 54.109 53.050 -0.156 0.000 0.870 43 N CB -0.015 38.395 38.487 -0.128 0.000 0.979 43 N HN 0.446 nan 8.380 nan 0.000 0.431 44 I N -1.671 118.857 120.570 -0.070 0.000 3.444 44 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 44 I C 1.376 177.554 176.117 0.101 0.000 1.302 44 I CA 0.490 61.790 61.300 0.001 0.000 1.368 44 I CB -0.033 37.954 38.000 -0.022 0.000 1.048 44 I HN -0.009 nan 8.210 nan 0.000 0.487 45 E N 1.581 121.802 120.200 0.036 0.000 2.015 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 45 E C 1.766 178.528 176.600 0.270 0.000 0.991 45 E CA 1.410 57.856 56.400 0.078 0.000 0.802 45 E CB -0.294 29.373 29.700 -0.054 0.000 0.759 45 E HN 0.617 nan 8.360 nan 0.000 0.447 46 F N -0.464 119.561 119.950 0.124 0.000 2.664 46 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 46 F C 1.440 177.329 175.800 0.150 0.000 1.164 46 F CA -0.016 58.055 58.000 0.118 0.000 1.472 46 F CB 0.080 39.156 39.000 0.127 0.000 1.108 46 F HN 0.041 nan 8.300 nan 0.000 0.596 47 F N -0.411 119.639 119.950 0.166 0.000 2.534 47 F HA -0.003 4.524 4.527 -0.000 0.000 0.274 47 F C 2.336 178.171 175.800 0.059 0.000 0.917 47 F CA 0.027 58.079 58.000 0.087 0.000 1.145 47 F CB -0.340 38.694 39.000 0.056 0.000 1.145 47 F HN -0.383 nan 8.300 nan 0.000 0.746 48 E N 1.115 121.475 120.200 0.267 0.000 2.097 48 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 48 E C 2.110 178.767 176.600 0.095 0.000 1.000 48 E CA 1.418 57.906 56.400 0.146 0.000 0.804 48 E CB -0.486 29.280 29.700 0.110 0.000 0.740 48 E HN 0.352 nan 8.360 nan 0.000 0.454 49 A N 0.372 123.257 122.820 0.108 0.000 1.972 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 49 A C 2.187 179.797 177.584 0.043 0.000 1.169 49 A CA 1.616 53.700 52.037 0.080 0.000 0.635 49 A CB -0.292 18.777 19.000 0.114 0.000 0.810 49 A HN 0.043 nan 8.150 nan 0.000 0.446 50 R N -0.719 119.797 120.500 0.026 0.000 2.240 50 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 50 R C 1.970 178.240 176.300 -0.050 0.000 1.011 50 R CA 0.678 56.753 56.100 -0.041 0.000 1.007 50 R CB -0.323 29.908 30.300 -0.115 0.000 0.911 50 R HN 0.525 nan 8.270 nan 0.000 0.468 51 R N -1.107 119.382 120.500 -0.018 0.000 2.276 51 R HA 0.137 4.477 4.340 -0.000 0.000 0.203 51 R C 1.039 177.339 176.300 0.000 0.000 1.017 51 R CA 1.032 57.127 56.100 -0.009 0.000 1.010 51 R CB 0.306 30.624 30.300 0.030 0.000 0.900 51 R HN 0.101 nan 8.270 nan 0.000 0.469 52 A N -0.143 122.679 122.820 0.005 0.000 2.419 52 A HA 0.037 4.357 4.320 -0.000 0.000 0.233 52 A C 1.608 179.191 177.584 -0.002 0.000 1.217 52 A CA -0.210 51.830 52.037 0.005 0.000 0.944 52 A CB 0.368 19.376 19.000 0.014 0.000 1.025 52 A HN 0.130 nan 8.150 nan 0.000 0.524 53 E N 0.498 120.692 120.200 -0.010 0.000 2.162 53 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 53 E C 1.563 178.147 176.600 -0.026 0.000 0.953 53 E CA 0.544 56.934 56.400 -0.017 0.000 0.849 53 E CB -0.260 29.428 29.700 -0.019 0.000 0.810 53 E HN 0.514 nan 8.360 nan 0.000 0.470 54 L N 1.082 122.284 121.223 -0.035 0.000 2.056 54 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 54 L C 2.405 179.260 176.870 -0.025 0.000 1.078 54 L CA 1.082 55.899 54.840 -0.038 0.000 0.749 54 L CB -0.202 41.825 42.059 -0.053 0.000 0.901 54 L HN 0.064 nan 8.230 nan 0.000 0.433 55 E N -0.259 119.930 120.200 -0.019 0.000 2.365 55 E HA 0.034 4.384 4.350 -0.000 0.000 0.188 55 E C 0.766 177.359 176.600 -0.011 0.000 1.102 55 E CA 0.414 56.808 56.400 -0.011 0.000 0.927 55 E CB 0.373 30.070 29.700 -0.006 0.000 1.073 55 E HN 0.448 nan 8.360 nan 0.000 0.467 56 A N 0.213 123.024 122.820 -0.015 0.000 1.876 56 A HA 0.047 4.367 4.320 -0.000 0.000 0.193 56 A C 1.832 179.403 177.584 -0.021 0.000 1.883 56 A CA 0.380 52.408 52.037 -0.016 0.000 1.052 56 A CB -0.101 18.891 19.000 -0.012 0.000 1.049 56 A HN 0.077 nan 8.150 nan 0.000 0.615 57 K N 0.877 121.263 120.400 -0.022 0.000 1.977 57 K HA -0.025 4.295 4.320 -0.000 0.000 0.218 57 K C 1.589 178.172 176.600 -0.029 0.000 1.051 57 K CA 2.382 58.653 56.287 -0.026 0.000 0.953 57 K CB -1.055 31.429 32.500 -0.027 0.000 0.727 57 K HN 0.328 nan 8.250 nan 0.000 0.445 58 L N 0.336 121.545 121.223 -0.024 0.000 2.362 58 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 58 L C 2.345 179.203 176.870 -0.021 0.000 1.134 58 L CA 0.851 55.680 54.840 -0.018 0.000 0.807 58 L CB -0.444 41.611 42.059 -0.007 0.000 0.927 58 L HN 0.441 nan 8.230 nan 0.000 0.447 59 A N -0.591 122.216 122.820 -0.023 0.000 1.933 59 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 59 A C 2.085 179.639 177.584 -0.050 0.000 1.175 59 A CA 1.700 53.723 52.037 -0.024 0.000 0.628 59 A CB -0.152 18.837 19.000 -0.018 0.000 0.814 59 A HN 0.294 nan 8.150 nan 0.000 0.444 60 E N -1.119 119.048 120.200 -0.056 0.000 2.603 60 E HA 0.174 4.524 4.350 -0.000 0.000 0.211 60 E C 1.084 177.630 176.600 -0.091 0.000 0.995 60 E CA 0.083 56.438 56.400 -0.075 0.000 0.990 60 E CB -0.014 29.654 29.700 -0.052 0.000 1.036 60 E HN 0.112 nan 8.360 nan 0.000 0.475 61 V N 1.202 121.064 119.914 -0.087 0.000 3.078 61 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 61 V C 1.706 177.716 176.094 -0.139 0.000 1.122 61 V CA 1.420 63.672 62.300 -0.081 0.000 1.141 61 V CB -0.478 31.317 31.823 -0.047 0.000 0.735 61 V HN 0.529 nan 8.190 nan 0.000 0.498 62 L N -1.831 119.244 121.223 -0.247 0.000 2.591 62 L HA 0.384 4.724 4.340 -0.000 0.000 0.228 62 L C 2.186 178.910 176.870 -0.243 0.000 1.133 62 L CA 0.982 55.562 54.840 -0.432 0.000 0.880 62 L CB -0.903 40.642 42.059 -0.856 0.000 1.033 62 L HN 0.167 nan 8.230 nan 0.000 0.450 63 A N 1.962 124.691 122.820 -0.152 0.000 1.887 63 A HA -0.396 3.924 4.320 -0.000 0.000 0.225 63 A C 2.649 180.183 177.584 -0.085 0.000 1.464 63 A CA 3.343 55.321 52.037 -0.099 0.000 0.717 63 A CB -1.366 17.593 19.000 -0.068 0.000 0.848 63 A HN 0.689 nan 8.150 nan 0.000 0.477 64 A N -0.833 121.945 122.820 -0.071 0.000 1.884 64 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 64 A C 2.633 180.189 177.584 -0.047 0.000 1.197 64 A CA 3.247 55.256 52.037 -0.047 0.000 0.637 64 A CB -1.399 17.581 19.000 -0.033 0.000 0.827 64 A HN 1.609 nan 8.150 nan 0.000 0.450 65 A N 0.515 123.294 122.820 -0.068 0.000 1.903 65 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 65 A C 1.885 179.430 177.584 -0.064 0.000 1.191 65 A CA 2.018 54.023 52.037 -0.054 0.000 0.638 65 A CB -0.890 18.061 19.000 -0.080 0.000 0.823 65 A HN 0.675 nan 8.150 nan 0.000 0.451 66 N N 0.406 119.051 118.700 -0.092 0.000 2.149 66 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 66 N C 1.768 177.254 175.510 -0.041 0.000 1.019 66 N CA 1.631 54.637 53.050 -0.075 0.000 0.857 66 N CB -0.460 37.981 38.487 -0.076 0.000 0.997 66 N HN 0.552 nan 8.380 nan 0.000 0.426 67 A N 1.591 124.391 122.820 -0.033 0.000 1.975 67 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 67 A C 2.199 179.782 177.584 -0.002 0.000 1.170 67 A CA 0.234 52.262 52.037 -0.015 0.000 0.656 67 A CB -0.013 18.976 19.000 -0.017 0.000 0.821 67 A HN 0.034 nan 8.150 nan 0.000 0.449 68 R N 0.162 120.662 120.500 -0.001 0.000 2.122 68 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 68 R C 2.444 178.766 176.300 0.037 0.000 1.129 68 R CA 1.684 57.795 56.100 0.018 0.000 0.925 68 R CB -1.414 28.904 30.300 0.030 0.000 0.850 68 R HN 0.505 nan 8.270 nan 0.000 0.431 69 A N 1.662 124.508 122.820 0.043 0.000 1.929 69 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 69 A C 2.145 179.769 177.584 0.067 0.000 1.211 69 A CA 2.714 54.796 52.037 0.074 0.000 0.657 69 A CB -0.526 18.515 19.000 0.068 0.000 0.827 69 A HN 0.634 nan 8.150 nan 0.000 0.462 70 E N -0.628 119.597 120.200 0.043 0.000 2.075 70 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 70 E C 1.893 178.510 176.600 0.028 0.000 0.969 70 E CA 1.290 57.712 56.400 0.036 0.000 0.815 70 E CB -0.453 29.263 29.700 0.026 0.000 0.776 70 E HN 0.548 nan 8.360 nan 0.000 0.457 71 K N 0.425 120.837 120.400 0.021 0.000 2.063 71 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 71 K C 1.565 178.176 176.600 0.018 0.000 1.048 71 K CA 1.710 58.006 56.287 0.015 0.000 0.928 71 K CB -0.270 32.234 32.500 0.007 0.000 0.713 71 K HN 0.247 nan 8.250 nan 0.000 0.442 72 I N 0.983 121.568 120.570 0.025 0.000 3.686 72 I HA -0.046 4.124 4.170 -0.000 0.000 0.308 72 I C 0.942 177.082 176.117 0.039 0.000 1.254 72 I CA 0.218 61.534 61.300 0.028 0.000 1.175 72 I CB -0.154 37.866 38.000 0.034 0.000 1.009 72 I HN 0.110 nan 8.210 nan 0.000 0.459 73 N N 0.545 119.267 118.700 0.037 0.000 2.113 73 N HA 0.233 4.973 4.740 -0.000 0.000 0.223 73 N C 1.671 177.199 175.510 0.029 0.000 1.310 73 N CA 0.439 53.513 53.050 0.040 0.000 0.896 73 N CB 0.700 39.217 38.487 0.051 0.000 1.097 73 N HN 0.234 nan 8.380 nan 0.000 0.507 74 A N 0.815 123.649 122.820 0.022 0.000 2.024 74 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 74 A C 0.839 178.432 177.584 0.015 0.000 1.164 74 A CA 0.656 52.703 52.037 0.017 0.000 0.643 74 A CB -0.701 18.307 19.000 0.012 0.000 0.806 74 A HN 0.312 nan 8.150 nan 0.000 0.451 75 L N -1.936 119.297 121.223 0.016 0.000 2.349 75 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 75 L C 0.722 177.602 176.870 0.017 0.000 1.115 75 L CA -0.538 54.310 54.840 0.014 0.000 0.820 75 L CB 0.281 42.348 42.059 0.013 0.000 1.135 75 L HN 0.251 nan 8.230 nan 0.000 0.445 76 E N 1.448 121.656 120.200 0.013 0.000 2.051 76 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 76 E C 0.395 177.004 176.600 0.015 0.000 0.991 76 E CA 1.782 58.190 56.400 0.013 0.000 0.799 76 E CB 0.036 29.741 29.700 0.008 0.000 0.748 76 E HN 0.950 nan 8.360 nan 0.000 0.449 77 T N -2.820 111.743 114.554 0.014 0.000 2.671 77 T HA 0.548 4.898 4.350 -0.000 0.000 0.300 77 T C -0.728 173.982 174.700 0.017 0.000 1.238 77 T CA -1.035 61.075 62.100 0.016 0.000 1.020 77 T CB 1.866 70.739 68.868 0.008 0.000 1.503 77 T HN -0.128 nan 8.240 nan 0.000 0.497 78 V N 1.451 121.378 119.914 0.021 0.000 2.735 78 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 78 V C -0.239 175.867 176.094 0.021 0.000 1.061 78 V CA -0.735 61.578 62.300 0.021 0.000 0.913 78 V CB 1.848 33.688 31.823 0.028 0.000 1.005 78 V HN 1.326 nan 8.190 nan 0.000 0.428 79 T N 1.868 116.432 114.554 0.016 0.000 2.881 79 T HA 0.865 5.215 4.350 -0.000 0.000 0.290 79 T C -0.772 173.939 174.700 0.019 0.000 1.000 79 T CA -0.516 61.594 62.100 0.016 0.000 0.978 79 T CB 1.622 70.495 68.868 0.008 0.000 0.997 79 T HN 0.378 nan 8.240 nan 0.000 0.443 80 I N 0.567 121.152 120.570 0.026 0.000 3.436 80 I HA 0.979 5.149 4.170 -0.000 0.000 0.300 80 I C -0.042 176.092 176.117 0.028 0.000 1.131 80 I CA -1.833 59.483 61.300 0.026 0.000 1.001 80 I CB 0.959 38.978 38.000 0.032 0.000 1.305 80 I HN 0.915 nan 8.210 nan 0.000 0.494 81 A N 0.468 123.306 122.820 0.029 0.000 2.386 81 A HA 0.902 5.222 4.320 -0.000 0.000 0.311 81 A C -0.647 176.962 177.584 0.042 0.000 1.068 81 A CA -0.461 51.595 52.037 0.032 0.000 0.743 81 A CB 1.499 20.514 19.000 0.024 0.000 1.258 81 A HN 0.705 nan 8.150 nan 0.000 0.429 82 S N 0.723 116.457 115.700 0.055 0.000 2.582 82 S HA 0.421 4.891 4.470 -0.000 0.000 0.287 82 S C -1.227 173.439 174.600 0.111 0.000 1.146 82 S CA -0.677 57.569 58.200 0.076 0.000 0.941 82 S CB 0.530 63.780 63.200 0.084 0.000 1.115 82 S HN 0.687 nan 8.310 nan 0.000 0.458 83 K N 2.129 122.605 120.400 0.127 0.000 2.550 83 K HA 0.410 4.730 4.320 -0.000 0.000 0.280 83 K C -0.077 176.756 176.600 0.388 0.000 0.987 83 K CA 0.803 57.209 56.287 0.198 0.000 1.048 83 K CB 0.272 32.812 32.500 0.067 0.000 0.879 83 K HN 0.657 nan 8.250 nan 0.000 0.491 84 A N 1.933 124.973 122.820 0.366 0.000 2.385 84 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 84 A C 0.756 178.443 177.584 0.170 0.000 1.094 84 A CA -0.348 51.802 52.037 0.188 0.000 0.729 84 A CB 1.534 20.573 19.000 0.066 0.000 1.194 84 A HN 0.702 nan 8.150 nan 0.000 0.442 85 G N 0.797 109.490 108.800 -0.178 0.000 2.608 85 G HA2 0.111 4.071 3.960 -0.000 0.000 0.210 85 G HA3 0.111 4.071 3.960 -0.000 0.000 0.210 85 G C 0.341 175.178 174.900 -0.105 0.000 1.139 85 G CA 0.355 45.438 45.100 -0.029 0.000 0.812 85 G HN 0.664 nan 8.290 nan 0.000 0.529 86 D N 0.248 120.521 120.400 -0.212 0.000 2.440 86 D HA 0.161 4.801 4.640 -0.000 0.000 0.269 86 D C 1.541 177.799 176.300 -0.070 0.000 1.249 86 D CA -0.130 53.794 54.000 -0.126 0.000 1.055 86 D CB 0.748 41.458 40.800 -0.151 0.000 1.104 86 D HN 0.085 nan 8.370 nan 0.000 0.561 87 E N -0.452 119.718 120.200 -0.050 0.000 2.209 87 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 87 E C 1.173 177.757 176.600 -0.027 0.000 0.993 87 E CA 1.032 57.414 56.400 -0.029 0.000 0.819 87 E CB -0.044 29.642 29.700 -0.024 0.000 0.745 87 E HN 0.511 nan 8.360 nan 0.000 0.477 88 G N -0.542 108.235 108.800 -0.039 0.000 4.983 88 G HA2 0.076 4.036 3.960 -0.000 0.000 0.209 88 G HA3 0.076 4.036 3.960 -0.000 0.000 0.209 88 G C -0.608 174.272 174.900 -0.033 0.000 0.863 88 G CA -0.800 44.285 45.100 -0.024 0.000 0.793 88 G HN -0.106 nan 8.290 nan 0.000 0.341 89 K N 0.813 121.160 120.400 -0.089 0.000 2.234 89 K HA 0.667 4.987 4.320 -0.000 0.000 0.282 89 K C -0.315 176.178 176.600 -0.178 0.000 1.039 89 K CA -0.354 55.857 56.287 -0.127 0.000 0.928 89 K CB 1.637 34.027 32.500 -0.182 0.000 1.039 89 K HN 0.033 nan 8.250 nan 0.000 0.470 90 L N 4.800 125.974 121.223 -0.081 0.000 2.264 90 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 90 L C 0.602 177.479 176.870 0.012 0.000 1.044 90 L CA 0.065 54.913 54.840 0.012 0.000 0.807 90 L CB 0.180 42.285 42.059 0.077 0.000 1.192 90 L HN 0.575 nan 8.230 nan 0.000 0.425 91 F N 1.505 121.462 119.950 0.012 0.000 2.025 91 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 91 F C 2.015 177.819 175.800 0.007 0.000 1.132 91 F CA 1.777 59.782 58.000 0.008 0.000 1.191 91 F CB -1.078 37.927 39.000 0.007 0.000 0.963 91 F HN 0.614 nan 8.300 nan 0.000 0.481 92 G N -1.385 107.563 108.800 0.245 0.000 3.107 92 G HA2 0.358 4.318 3.960 -0.000 0.000 0.155 92 G HA3 0.358 4.318 3.960 -0.000 0.000 0.155 92 G C -0.504 174.446 174.900 0.084 0.000 1.875 92 G CA 0.576 45.751 45.100 0.125 0.000 1.004 92 G HN 0.564 nan 8.290 nan 0.000 0.480 93 S N -1.987 113.752 115.700 0.065 0.000 2.606 93 S HA 0.336 4.806 4.470 -0.000 0.000 0.290 93 S C -1.535 173.088 174.600 0.038 0.000 1.103 93 S CA -0.783 57.443 58.200 0.044 0.000 0.870 93 S CB 1.056 64.272 63.200 0.026 0.000 1.077 93 S HN 0.408 nan 8.310 nan 0.000 0.448 94 I N 3.556 124.148 120.570 0.036 0.000 2.347 94 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 94 I C 1.198 177.331 176.117 0.026 0.000 1.090 94 I CA 0.676 61.996 61.300 0.035 0.000 1.314 94 I CB 0.442 38.468 38.000 0.044 0.000 1.423 94 I HN 0.898 nan 8.210 nan 0.000 0.503 95 G N 3.305 112.120 108.800 0.025 0.000 2.535 95 G HA2 0.373 4.333 3.960 -0.000 0.000 0.303 95 G HA3 0.373 4.333 3.960 -0.000 0.000 0.303 95 G C 1.109 176.027 174.900 0.030 0.000 1.237 95 G CA 0.258 45.373 45.100 0.025 0.000 0.986 95 G HN 0.630 nan 8.290 nan 0.000 0.494 96 T N -0.416 114.161 114.554 0.039 0.000 2.594 96 T HA -0.377 3.973 4.350 -0.000 0.000 0.266 96 T C 2.316 177.032 174.700 0.027 0.000 1.070 96 T CA 2.413 64.543 62.100 0.051 0.000 1.166 96 T CB -0.485 68.427 68.868 0.072 0.000 0.862 96 T HN 0.657 nan 8.240 nan 0.000 0.436 97 R N 2.622 123.133 120.500 0.019 0.000 2.113 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 97 R C 1.778 178.078 176.300 0.000 0.000 1.142 97 R CA 2.304 58.406 56.100 0.004 0.000 0.953 97 R CB -1.499 28.804 30.300 0.006 0.000 0.860 97 R HN 0.521 nan 8.270 nan 0.000 0.438 98 D N 1.357 121.764 120.400 0.010 0.000 2.117 98 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 98 D C 2.161 178.468 176.300 0.011 0.000 0.987 98 D CA 1.495 55.503 54.000 0.012 0.000 0.829 98 D CB -0.222 40.591 40.800 0.022 0.000 0.961 98 D HN 0.385 nan 8.370 nan 0.000 0.460 99 I N 0.593 121.174 120.570 0.018 0.000 3.176 99 I HA -0.072 4.098 4.170 -0.000 0.000 0.275 99 I C 2.078 178.191 176.117 -0.007 0.000 1.298 99 I CA 0.251 61.563 61.300 0.020 0.000 1.445 99 I CB -0.095 37.931 38.000 0.042 0.000 1.075 99 I HN -0.082 nan 8.210 nan 0.000 0.482 100 A N 0.431 123.234 122.820 -0.028 0.000 2.121 100 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 100 A C 1.897 179.450 177.584 -0.053 0.000 1.861 100 A CA 0.251 52.246 52.037 -0.070 0.000 0.850 100 A CB -0.508 18.430 19.000 -0.102 0.000 1.346 100 A HN 0.162 nan 8.150 nan 0.000 0.597 101 D N 0.750 121.127 120.400 -0.038 0.000 2.248 101 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 101 D C 2.149 178.436 176.300 -0.023 0.000 1.011 101 D CA 2.089 56.072 54.000 -0.028 0.000 0.868 101 D CB -0.397 40.393 40.800 -0.017 0.000 0.931 101 D HN 0.397 nan 8.370 nan 0.000 0.449 102 A N 0.668 123.479 122.820 -0.015 0.000 1.841 102 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 102 A C 2.453 180.029 177.584 -0.013 0.000 1.199 102 A CA 1.835 53.867 52.037 -0.009 0.000 0.621 102 A CB -1.078 17.922 19.000 0.000 0.000 0.835 102 A HN 0.213 nan 8.150 nan 0.000 0.445 103 V N 0.216 120.119 119.914 -0.018 0.000 3.186 103 V HA -0.140 3.980 4.120 -0.000 0.000 0.270 103 V C 2.160 178.234 176.094 -0.032 0.000 1.149 103 V CA 2.430 64.717 62.300 -0.021 0.000 1.160 103 V CB -0.867 30.941 31.823 -0.024 0.000 0.758 103 V HN 0.699 nan 8.190 nan 0.000 0.516 104 T N -0.451 114.082 114.554 -0.036 0.000 3.031 104 T HA 0.148 4.498 4.350 -0.000 0.000 0.254 104 T C 2.004 176.688 174.700 -0.026 0.000 1.060 104 T CA 0.923 62.999 62.100 -0.039 0.000 1.135 104 T CB -0.061 68.780 68.868 -0.046 0.000 0.896 104 T HN 0.576 nan 8.240 nan 0.000 0.472 105 A N 1.947 124.755 122.820 -0.020 0.000 1.883 105 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 105 A C 2.616 180.192 177.584 -0.012 0.000 1.186 105 A CA 1.815 53.843 52.037 -0.014 0.000 0.624 105 A CB -1.163 17.831 19.000 -0.010 0.000 0.822 105 A HN 0.488 nan 8.150 nan 0.000 0.444 106 A N -2.230 120.583 122.820 -0.011 0.000 2.076 106 A HA 0.289 4.609 4.320 -0.000 0.000 0.220 106 A C 1.927 179.505 177.584 -0.010 0.000 1.160 106 A CA 2.214 54.246 52.037 -0.009 0.000 0.653 106 A CB -0.661 18.335 19.000 -0.007 0.000 0.801 106 A HN 1.770 nan 8.150 nan 0.000 0.455 107 G N -2.614 106.178 108.800 -0.014 0.000 3.714 107 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.146 107 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.146 107 G C 0.049 174.936 174.900 -0.021 0.000 2.286 107 G CA -0.206 44.884 45.100 -0.015 0.000 1.218 107 G HN 0.738 nan 8.290 nan 0.000 0.362 108 V N 3.304 123.205 119.914 -0.022 0.000 2.536 108 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 108 V C 1.723 177.789 176.094 -0.047 0.000 0.979 108 V CA 1.670 63.952 62.300 -0.030 0.000 1.161 108 V CB 0.576 32.383 31.823 -0.026 0.000 0.915 108 V HN 0.729 nan 8.190 nan 0.000 0.467 109 E N 5.328 125.498 120.200 -0.049 0.000 2.013 109 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 109 E C 1.145 177.681 176.600 -0.106 0.000 1.018 109 E CA 1.727 58.089 56.400 -0.063 0.000 0.834 109 E CB -0.197 29.473 29.700 -0.050 0.000 0.770 109 E HN 0.860 nan 8.360 nan 0.000 0.459 110 V N -0.021 119.817 119.914 -0.126 0.000 5.895 110 V HA -0.265 3.855 4.120 -0.000 0.000 0.172 110 V C 0.054 175.931 176.094 -0.361 0.000 0.726 110 V CA 0.452 62.608 62.300 -0.240 0.000 0.593 110 V CB -1.524 30.164 31.823 -0.225 0.000 0.566 110 V HN 0.526 nan 8.190 nan 0.000 0.391 111 A N 5.803 128.439 122.820 -0.306 0.000 2.259 111 A HA 0.729 5.049 4.320 -0.000 0.000 0.278 111 A C 0.309 177.631 177.584 -0.438 0.000 1.107 111 A CA -0.003 51.877 52.037 -0.262 0.000 0.828 111 A CB 0.505 19.437 19.000 -0.112 0.000 1.111 111 A HN 1.515 nan 8.150 nan 0.000 0.498 112 K N -0.578 119.711 120.400 -0.185 0.000 2.218 112 K HA 0.566 4.886 4.320 -0.000 0.000 0.276 112 K C 0.175 176.944 176.600 0.281 0.000 1.022 112 K CA 0.523 56.844 56.287 0.057 0.000 0.946 112 K CB 1.435 33.999 32.500 0.107 0.000 1.000 112 K HN 0.727 nan 8.250 nan 0.000 0.468 113 S N 2.293 118.372 115.700 0.631 0.000 5.037 113 S HA 0.008 4.478 4.470 -0.000 0.000 0.158 113 S C -0.236 174.441 174.600 0.129 0.000 1.095 113 S CA -0.181 58.226 58.200 0.345 0.000 1.338 113 S CB -0.419 62.984 63.200 0.338 0.000 1.762 113 S HN 0.717 nan 8.310 nan 0.000 0.498 114 E N 1.761 121.867 120.200 -0.156 0.000 2.651 114 E HA 0.346 4.696 4.350 -0.000 0.000 0.208 114 E C -0.155 175.985 176.600 -0.767 0.000 0.997 114 E CA -0.101 56.036 56.400 -0.438 0.000 1.020 114 E CB 1.666 31.159 29.700 -0.345 0.000 1.052 114 E HN 0.380 nan 8.360 nan 0.000 0.465 115 V N 1.516 120.933 119.914 -0.829 0.000 2.975 115 V HA -0.152 3.968 4.120 -0.000 0.000 0.300 115 V C 0.940 176.902 176.094 -0.221 0.000 1.186 115 V CA 0.955 62.989 62.300 -0.444 0.000 1.311 115 V CB 0.651 32.561 31.823 0.145 0.000 0.917 115 V HN 0.339 nan 8.190 nan 0.000 0.512 116 R N 3.600 124.021 120.500 -0.131 0.000 2.468 116 R HA 0.224 4.564 4.340 -0.000 0.000 0.280 116 R C -0.077 176.196 176.300 -0.045 0.000 0.963 116 R CA -0.648 55.400 56.100 -0.088 0.000 1.083 116 R CB 0.203 30.448 30.300 -0.091 0.000 1.200 116 R HN 0.649 nan 8.270 nan 0.000 0.541 117 L N 2.551 123.765 121.223 -0.014 0.000 2.601 117 L HA 0.060 4.400 4.340 -0.000 0.000 0.277 117 L C -1.541 175.317 176.870 -0.020 0.000 1.219 117 L CA -0.516 54.322 54.840 -0.003 0.000 0.915 117 L CB 0.735 42.806 42.059 0.019 0.000 1.160 117 L HN -0.071 nan 8.230 nan 0.000 0.494 118 P HA -0.093 nan 4.420 nan 0.000 0.222 118 P C -1.144 176.138 177.300 -0.030 0.000 1.142 118 P CA 1.285 64.367 63.100 -0.031 0.000 0.788 118 P CB -0.036 31.645 31.700 -0.032 0.000 0.767 119 N N -3.838 114.844 118.700 -0.030 0.000 5.634 119 N HA 0.110 4.850 4.740 -0.000 0.000 0.150 119 N C -0.494 174.998 175.510 -0.031 0.000 1.008 119 N CA -0.278 52.755 53.050 -0.028 0.000 1.120 119 N CB -0.573 37.894 38.487 -0.034 0.000 1.499 119 N HN -0.134 nan 8.380 nan 0.000 0.865 120 G N 1.563 110.353 108.800 -0.017 0.000 2.778 120 G HA2 0.396 4.356 3.960 -0.000 0.000 0.287 120 G HA3 0.396 4.356 3.960 -0.000 0.000 0.287 120 G C 0.875 175.759 174.900 -0.027 0.000 0.747 120 G CA 0.243 45.336 45.100 -0.013 0.000 1.961 120 G HN 0.721 nan 8.290 nan 0.000 0.539 121 V N 2.007 121.885 119.914 -0.059 0.000 2.913 121 V HA 0.363 4.483 4.120 -0.000 0.000 0.193 121 V C 1.562 177.614 176.094 -0.069 0.000 1.208 121 V CA -0.437 61.817 62.300 -0.076 0.000 1.335 121 V CB -0.718 31.027 31.823 -0.129 0.000 1.011 121 V HN 0.462 nan 8.190 nan 0.000 0.493 122 L N -0.839 120.306 121.223 -0.130 0.000 3.754 122 L HA -0.164 4.176 4.340 -0.000 0.000 0.410 122 L C 1.250 178.123 176.870 0.005 0.000 1.230 122 L CA 0.769 55.579 54.840 -0.050 0.000 0.901 122 L CB -2.258 39.808 42.059 0.011 0.000 1.982 122 L HN 0.663 nan 8.230 nan 0.000 0.822 123 R N -0.836 119.652 120.500 -0.020 0.000 2.310 123 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 123 R C 1.051 177.359 176.300 0.014 0.000 0.933 123 R CA 1.086 57.183 56.100 -0.005 0.000 1.054 123 R CB 0.440 30.725 30.300 -0.024 0.000 0.985 123 R HN 0.489 nan 8.270 nan 0.000 0.489 124 T N -1.480 113.119 114.554 0.075 0.000 2.901 124 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 124 T C -0.353 174.469 174.700 0.203 0.000 1.084 124 T CA -0.679 61.492 62.100 0.119 0.000 1.008 124 T CB 1.533 70.485 68.868 0.140 0.000 1.170 124 T HN 0.117 nan 8.240 nan 0.000 0.509 125 T N -0.396 114.210 114.554 0.087 0.000 2.936 125 T HA 0.815 5.165 4.350 -0.000 0.000 0.282 125 T C 0.669 175.297 174.700 -0.120 0.000 1.003 125 T CA 0.366 62.477 62.100 0.017 0.000 1.005 125 T CB 0.753 69.623 68.868 0.003 0.000 1.097 125 T HN 1.883 nan 8.240 nan 0.000 0.532 126 G N 0.789 109.480 108.800 -0.182 0.000 2.525 126 G HA2 0.198 4.158 3.960 -0.000 0.000 0.685 126 G HA3 0.198 4.158 3.960 -0.000 0.000 0.685 126 G C -0.574 174.078 174.900 -0.413 0.000 1.290 126 G CA -0.320 44.629 45.100 -0.251 0.000 0.915 126 G HN 1.201 nan 8.290 nan 0.000 0.548 127 E N 0.527 120.554 120.200 -0.289 0.000 2.413 127 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 127 E C -0.517 175.885 176.600 -0.329 0.000 1.015 127 E CA 0.394 56.664 56.400 -0.218 0.000 0.916 127 E CB 0.359 30.000 29.700 -0.098 0.000 0.947 127 E HN 0.720 nan 8.360 nan 0.000 0.440 128 H N 1.461 120.536 119.070 0.009 0.000 3.162 128 H HA 0.128 4.684 4.556 -0.000 0.000 0.309 128 H C -1.005 174.330 175.328 0.013 0.000 1.156 128 H CA -1.002 55.051 56.048 0.009 0.000 1.586 128 H CB 0.834 30.602 29.762 0.011 0.000 1.740 128 H HN 0.498 nan 8.280 nan 0.000 0.525 129 E N 2.009 122.286 120.200 0.128 0.000 2.606 129 E HA 0.212 4.562 4.350 -0.000 0.000 0.248 129 E C -0.572 176.071 176.600 0.070 0.000 1.005 129 E CA -0.055 56.391 56.400 0.076 0.000 0.946 129 E CB 0.425 30.154 29.700 0.048 0.000 0.928 129 E HN 0.110 nan 8.360 nan 0.000 0.494 130 V N 2.534 122.490 119.914 0.070 0.000 2.760 130 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 130 V C -0.385 175.760 176.094 0.086 0.000 1.077 130 V CA -0.727 61.616 62.300 0.072 0.000 0.910 130 V CB 2.149 34.021 31.823 0.082 0.000 1.008 130 V HN 0.763 nan 8.190 nan 0.000 0.424 131 S N 3.119 118.876 115.700 0.095 0.000 2.667 131 S HA 0.856 5.326 4.470 -0.000 0.000 0.292 131 S C -1.848 172.878 174.600 0.210 0.000 1.126 131 S CA -0.433 57.847 58.200 0.134 0.000 0.881 131 S CB 1.798 65.047 63.200 0.081 0.000 1.132 131 S HN 0.637 nan 8.310 nan 0.000 0.492 132 F N 2.716 122.718 119.950 0.088 0.000 2.745 132 F HA 0.358 4.885 4.527 -0.000 0.000 0.343 132 F C -0.500 175.385 175.800 0.142 0.000 1.196 132 F CA -0.583 57.471 58.000 0.090 0.000 1.021 132 F CB 1.535 40.573 39.000 0.063 0.000 1.297 132 F HN 0.683 nan 8.300 nan 0.000 0.486 133 Q N 4.821 124.556 119.800 -0.108 0.000 2.359 133 Q HA 0.283 4.623 4.340 -0.000 0.000 0.249 133 Q C 0.069 176.046 176.000 -0.039 0.000 1.181 133 Q CA -0.341 55.512 55.803 0.084 0.000 0.897 133 Q CB 0.789 29.631 28.738 0.173 0.000 1.424 133 Q HN 0.551 nan 8.270 nan 0.000 0.478 134 V N 1.339 121.340 119.914 0.144 0.000 2.244 134 V HA -0.245 3.875 4.120 -0.000 0.000 0.235 134 V C 1.311 177.468 176.094 0.104 0.000 1.026 134 V CA 1.771 64.196 62.300 0.208 0.000 0.990 134 V CB -0.872 31.063 31.823 0.186 0.000 0.640 134 V HN 0.876 nan 8.190 nan 0.000 0.463 135 H N -0.403 118.636 119.070 -0.052 0.000 2.309 135 H HA 0.171 4.727 4.556 -0.000 0.000 0.341 135 H C 1.778 177.044 175.328 -0.104 0.000 1.677 135 H CA 0.661 56.664 56.048 -0.074 0.000 1.440 135 H CB 0.535 30.239 29.762 -0.096 0.000 1.693 135 H HN 0.178 nan 8.280 nan 0.000 0.608 136 S N -0.199 115.184 115.700 -0.527 0.000 2.383 136 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 136 S C 0.939 175.459 174.600 -0.133 0.000 1.030 136 S CA 1.857 59.880 58.200 -0.295 0.000 1.002 136 S CB -0.071 62.934 63.200 -0.325 0.000 0.829 136 S HN 0.559 nan 8.310 nan 0.000 0.467 137 E N -0.165 119.942 120.200 -0.155 0.000 2.583 137 E HA 0.304 4.654 4.350 -0.000 0.000 0.213 137 E C -0.744 175.291 176.600 -0.942 0.000 0.989 137 E CA -0.074 56.148 56.400 -0.296 0.000 0.991 137 E CB 0.851 30.491 29.700 -0.100 0.000 1.040 137 E HN 0.126 nan 8.360 nan 0.000 0.481 138 V N 1.919 121.389 119.914 -0.739 0.000 2.532 138 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 138 V C -0.825 174.813 176.094 -0.760 0.000 1.041 138 V CA -0.619 61.227 62.300 -0.756 0.000 0.926 138 V CB 0.712 32.409 31.823 -0.209 0.000 0.992 138 V HN 0.134 nan 8.190 nan 0.000 0.457 139 F N 1.609 121.595 119.950 0.060 0.000 2.690 139 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 139 F C -0.433 175.407 175.800 0.066 0.000 1.111 139 F CA -1.545 56.490 58.000 0.059 0.000 1.003 139 F CB 0.936 39.945 39.000 0.015 0.000 1.283 139 F HN 0.540 nan 8.300 nan 0.000 0.442 140 A N 2.232 125.237 122.820 0.309 0.000 2.285 140 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 140 A C -0.893 176.790 177.584 0.165 0.000 1.266 140 A CA -0.940 51.222 52.037 0.208 0.000 0.832 140 A CB 0.783 19.875 19.000 0.154 0.000 1.163 140 A HN 0.601 nan 8.150 nan 0.000 0.499 141 K N 1.243 121.717 120.400 0.123 0.000 2.284 141 K HA 0.513 4.833 4.320 -0.000 0.000 0.287 141 K C -0.836 175.804 176.600 0.067 0.000 1.081 141 K CA 0.145 56.478 56.287 0.076 0.000 0.910 141 K CB 1.041 33.563 32.500 0.036 0.000 1.088 141 K HN 0.429 nan 8.250 nan 0.000 0.478 142 V N 4.625 124.579 119.914 0.068 0.000 2.488 142 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 142 V C 0.122 176.248 176.094 0.054 0.000 1.027 142 V CA -1.140 61.193 62.300 0.055 0.000 0.862 142 V CB 0.779 32.635 31.823 0.055 0.000 1.008 142 V HN 0.554 nan 8.190 nan 0.000 0.428 143 I N 3.323 123.920 120.570 0.044 0.000 3.003 143 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 143 I C -0.102 176.045 176.117 0.049 0.000 1.237 143 I CA 0.197 61.526 61.300 0.048 0.000 1.417 143 I CB 0.326 38.344 38.000 0.030 0.000 1.340 143 I HN 0.373 nan 8.210 nan 0.000 0.594 144 V N 4.299 124.253 119.914 0.067 0.000 2.447 144 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 144 V C -0.119 175.997 176.094 0.038 0.000 1.021 144 V CA -0.761 61.577 62.300 0.063 0.000 0.850 144 V CB 1.252 33.130 31.823 0.092 0.000 1.005 144 V HN 0.679 nan 8.190 nan 0.000 0.426 145 N N 3.234 121.932 118.700 -0.003 0.000 2.458 145 N HA 0.392 5.132 4.740 -0.000 0.000 0.270 145 N C -0.566 174.929 175.510 -0.026 0.000 1.102 145 N CA 0.018 53.037 53.050 -0.053 0.000 0.967 145 N CB 1.900 40.361 38.487 -0.044 0.000 1.078 145 N HN 0.467 nan 8.380 nan 0.000 0.471 146 V N 2.965 122.847 119.914 -0.055 0.000 2.617 146 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 146 V C 0.291 176.380 176.094 -0.007 0.000 1.048 146 V CA -0.646 61.660 62.300 0.009 0.000 0.964 146 V CB 1.734 33.602 31.823 0.076 0.000 1.004 146 V HN 0.327 nan 8.190 nan 0.000 0.466 147 V N 1.579 121.503 119.914 0.016 0.000 3.012 147 V HA 0.724 4.844 4.120 -0.000 0.000 0.307 147 V C 0.273 176.385 176.094 0.030 0.000 1.166 147 V CA -0.778 61.530 62.300 0.013 0.000 0.974 147 V CB 1.902 33.729 31.823 0.007 0.000 1.040 147 V HN 1.133 nan 8.190 nan 0.000 0.428 148 A N 1.953 124.792 122.820 0.032 0.000 2.536 148 A HA 0.307 4.627 4.320 -0.000 0.000 0.234 148 A C 0.549 178.161 177.584 0.046 0.000 1.076 148 A CA 0.331 52.398 52.037 0.049 0.000 0.769 148 A CB 0.095 19.124 19.000 0.048 0.000 1.020 148 A HN 0.859 nan 8.150 nan 0.000 0.508 149 E N 0.000 120.235 120.200 0.058 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.425 56.400 0.042 0.000 0.976 149 E CB 0.000 29.726 29.700 0.043 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440