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 2qao_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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 2.580 122.363 119.800 -0.029 0.000 2.103 2 Q HA 0.419 4.759 4.340 -0.000 0.000 0.193 2 Q C 0.264 176.223 176.000 -0.069 0.000 0.986 2 Q CA 1.570 57.347 55.803 -0.043 0.000 0.834 2 Q CB -0.208 28.502 28.738 -0.046 0.000 0.915 2 Q HN 1.624 nan 8.270 nan 0.000 0.483 3 V N -0.490 119.373 119.914 -0.086 0.000 3.636 3 V HA -0.231 3.889 4.120 -0.000 0.000 0.518 3 V C -0.654 175.334 176.094 -0.177 0.000 0.682 3 V CA -0.331 61.897 62.300 -0.121 0.000 2.073 3 V CB -1.304 30.457 31.823 -0.103 0.000 2.488 3 V HN 0.239 nan 8.190 nan 0.000 0.513 4 I N 5.666 126.068 120.570 -0.280 0.000 2.396 4 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 4 I C 0.871 176.757 176.117 -0.385 0.000 1.056 4 I CA -0.161 60.876 61.300 -0.439 0.000 1.365 4 I CB 0.600 38.054 38.000 -0.911 0.000 1.407 4 I HN 0.735 nan 8.210 nan 0.000 0.509 5 L N 5.856 126.932 121.223 -0.245 0.000 2.483 5 L HA -0.032 4.308 4.340 -0.000 0.000 0.277 5 L C 0.796 177.624 176.870 -0.070 0.000 1.248 5 L CA 0.342 55.101 54.840 -0.135 0.000 0.825 5 L CB 0.271 42.285 42.059 -0.076 0.000 1.096 5 L HN 0.596 nan 8.230 nan 0.000 0.512 6 L N 0.498 121.723 121.223 0.005 0.000 3.410 6 L HA 0.310 4.650 4.340 -0.000 0.000 0.309 6 L C -0.374 176.534 176.870 0.064 0.000 1.254 6 L CA 0.513 55.414 54.840 0.103 0.000 1.048 6 L CB 0.408 42.530 42.059 0.105 0.000 1.442 6 L HN 0.700 nan 8.230 nan 0.000 0.615 7 D N -2.334 118.086 120.400 0.032 0.000 4.630 7 D HA 0.098 4.738 4.640 -0.000 0.000 0.339 7 D C 0.721 177.036 176.300 0.025 0.000 1.710 7 D CA -0.307 53.709 54.000 0.026 0.000 0.986 7 D CB 0.546 41.352 40.800 0.009 0.000 1.495 7 D HN -0.220 nan 8.370 nan 0.000 0.670 8 K N 0.021 120.437 120.400 0.026 0.000 2.128 8 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 8 K C -0.282 176.343 176.600 0.043 0.000 1.050 8 K CA 0.710 57.017 56.287 0.034 0.000 0.966 8 K CB 0.138 32.661 32.500 0.038 0.000 0.759 8 K HN 0.279 nan 8.250 nan 0.000 0.454 9 V N 2.258 122.204 119.914 0.053 0.000 5.791 9 V HA -0.329 3.791 4.120 -0.000 0.000 0.239 9 V C 1.136 177.289 176.094 0.100 0.000 0.714 9 V CA 0.596 62.947 62.300 0.085 0.000 0.851 9 V CB -2.476 29.362 31.823 0.024 0.000 0.957 9 V HN 0.618 nan 8.190 nan 0.000 0.419 10 A N 4.341 127.232 122.820 0.118 0.000 2.810 10 A HA -0.361 3.959 4.320 -0.000 0.000 0.463 10 A C 1.344 178.975 177.584 0.079 0.000 0.923 10 A CA 2.534 54.629 52.037 0.097 0.000 1.655 10 A CB -0.870 18.195 19.000 0.109 0.000 0.827 10 A HN 1.053 nan 8.150 nan 0.000 0.539 11 N N 0.388 119.139 118.700 0.084 0.000 2.586 11 N HA 0.328 5.068 4.740 -0.000 0.000 0.206 11 N C -0.468 175.083 175.510 0.067 0.000 1.377 11 N CA 1.266 54.356 53.050 0.066 0.000 0.871 11 N CB -0.625 37.898 38.487 0.060 0.000 1.107 11 N HN 0.788 nan 8.380 nan 0.000 0.462 12 L N -4.649 116.613 121.223 0.064 0.000 3.390 12 L HA 0.526 4.866 4.340 -0.000 0.000 0.223 12 L C -0.568 176.318 176.870 0.025 0.000 0.985 12 L CA -0.895 53.971 54.840 0.042 0.000 1.289 12 L CB 0.465 42.553 42.059 0.048 0.000 1.682 12 L HN -0.127 nan 8.230 nan 0.000 0.675 13 G N 0.023 108.836 108.800 0.023 0.000 2.746 13 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 13 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 13 G C -0.314 174.599 174.900 0.021 0.000 1.426 13 G CA -0.210 44.900 45.100 0.018 0.000 0.989 13 G HN 0.429 nan 8.290 nan 0.000 0.520 14 S N 1.730 117.444 115.700 0.023 0.000 3.004 14 S HA 0.145 4.615 4.470 -0.000 0.000 0.244 14 S C 0.683 175.320 174.600 0.061 0.000 0.870 14 S CA -0.319 57.903 58.200 0.036 0.000 1.267 14 S CB 0.330 63.548 63.200 0.030 0.000 1.208 14 S HN 1.167 nan 8.310 nan 0.000 0.624 15 L N 1.511 122.773 121.223 0.065 0.000 4.111 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.428 15 L C 0.369 177.360 176.870 0.202 0.000 1.149 15 L CA 1.744 56.645 54.840 0.103 0.000 0.981 15 L CB -1.718 40.386 42.059 0.076 0.000 1.914 15 L HN 0.889 nan 8.230 nan 0.000 1.016 16 G N 0.274 109.178 108.800 0.172 0.000 2.194 16 G HA2 0.356 4.316 3.960 -0.000 0.000 0.178 16 G HA3 0.356 4.316 3.960 -0.000 0.000 0.178 16 G C -1.290 173.646 174.900 0.060 0.000 2.173 16 G CA -0.057 45.201 45.100 0.262 0.000 1.042 16 G HN 0.383 nan 8.290 nan 0.000 0.588 17 D N 0.436 120.781 120.400 -0.091 0.000 2.747 17 D HA 0.252 4.892 4.640 -0.000 0.000 0.218 17 D C -0.297 175.931 176.300 -0.120 0.000 1.230 17 D CA -0.378 53.578 54.000 -0.072 0.000 0.774 17 D CB 1.478 42.266 40.800 -0.020 0.000 1.667 17 D HN 0.343 nan 8.370 nan 0.000 0.499 18 Q N 0.851 120.590 119.800 -0.102 0.000 2.261 18 Q HA 0.626 4.966 4.340 -0.000 0.000 0.252 18 Q C -0.511 175.454 176.000 -0.058 0.000 0.915 18 Q CA -0.759 54.986 55.803 -0.098 0.000 0.915 18 Q CB 1.977 30.665 28.738 -0.083 0.000 1.204 18 Q HN 0.395 nan 8.270 nan 0.000 0.421 19 V N -0.330 119.551 119.914 -0.054 0.000 2.789 19 V HA 0.296 4.416 4.120 -0.000 0.000 0.300 19 V C -0.656 175.426 176.094 -0.019 0.000 1.184 19 V CA -1.315 60.969 62.300 -0.028 0.000 0.930 19 V CB 1.723 33.535 31.823 -0.019 0.000 1.041 19 V HN 0.703 nan 8.190 nan 0.000 0.430 20 N N 1.971 120.668 118.700 -0.005 0.000 2.438 20 N HA 0.386 5.126 4.740 -0.000 0.000 0.267 20 N C -0.778 174.747 175.510 0.025 0.000 1.222 20 N CA 0.553 53.606 53.050 0.004 0.000 0.930 20 N CB 1.473 39.964 38.487 0.007 0.000 1.083 20 N HN 0.808 nan 8.380 nan 0.000 0.476 21 V N 3.527 123.461 119.914 0.034 0.000 3.078 21 V HA 0.345 4.465 4.120 -0.000 0.000 0.311 21 V C -0.697 175.450 176.094 0.088 0.000 1.138 21 V CA -1.043 61.307 62.300 0.083 0.000 1.007 21 V CB 1.907 33.790 31.823 0.100 0.000 1.045 21 V HN 0.568 nan 8.190 nan 0.000 0.432 22 K N 3.274 123.748 120.400 0.124 0.000 2.451 22 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 22 K C 1.147 177.816 176.600 0.115 0.000 1.020 22 K CA 0.540 56.886 56.287 0.098 0.000 1.008 22 K CB 0.828 33.375 32.500 0.078 0.000 0.917 22 K HN 0.818 nan 8.250 nan 0.000 0.478 23 A N 3.532 126.395 122.820 0.071 0.000 2.131 23 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 23 A C 2.025 179.661 177.584 0.086 0.000 1.158 23 A CA 1.822 53.897 52.037 0.063 0.000 0.665 23 A CB -0.619 18.403 19.000 0.038 0.000 0.795 23 A HN 0.950 nan 8.150 nan 0.000 0.460 24 G N -2.333 106.524 108.800 0.094 0.000 2.511 24 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 24 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 24 G C 1.418 176.421 174.900 0.172 0.000 1.133 24 G CA 0.919 46.075 45.100 0.094 0.000 0.792 24 G HN 0.491 nan 8.290 nan 0.000 0.539 25 Y N 1.597 121.919 120.300 0.037 0.000 2.420 25 Y HA 0.493 5.043 4.550 -0.000 0.000 0.292 25 Y C 1.631 177.605 175.900 0.122 0.000 1.119 25 Y CA -0.340 57.800 58.100 0.067 0.000 1.229 25 Y CB -0.415 38.074 38.460 0.048 0.000 1.026 25 Y HN 0.234 nan 8.280 nan 0.000 0.554 26 A N -0.204 122.732 122.820 0.193 0.000 2.247 26 A HA 0.563 4.883 4.320 -0.000 0.000 0.313 26 A C 0.524 178.160 177.584 0.087 0.000 1.109 26 A CA -0.475 51.608 52.037 0.076 0.000 0.890 26 A CB 0.492 19.503 19.000 0.019 0.000 1.239 26 A HN 0.235 nan 8.150 nan 0.000 0.506 27 R N -0.317 120.211 120.500 0.046 0.000 3.591 27 R HA -0.200 4.140 4.340 -0.000 0.000 0.268 27 R C 0.015 176.356 176.300 0.070 0.000 1.102 27 R CA 1.535 57.660 56.100 0.042 0.000 0.732 27 R CB -2.150 28.170 30.300 0.033 0.000 1.117 27 R HN 0.931 nan 8.270 nan 0.000 0.472 28 N N -3.534 115.231 118.700 0.109 0.000 1.939 28 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 28 N C 0.170 175.839 175.510 0.265 0.000 1.348 28 N CA 0.489 53.630 53.050 0.152 0.000 0.746 28 N CB 0.464 39.041 38.487 0.151 0.000 1.341 28 N HN 0.109 nan 8.380 nan 0.000 0.582 29 F N 0.280 120.270 119.950 0.066 0.000 1.752 29 F HA 0.343 4.870 4.527 -0.000 0.000 0.241 29 F C 0.111 175.907 175.800 -0.006 0.000 1.241 29 F CA -0.112 57.931 58.000 0.071 0.000 1.308 29 F CB -0.106 39.008 39.000 0.189 0.000 1.944 29 F HN -0.229 nan 8.300 nan 0.000 0.212 30 L N 1.672 122.920 121.223 0.041 0.000 2.651 30 L HA -0.022 4.318 4.340 -0.000 0.000 0.236 30 L C 0.118 176.882 176.870 -0.177 0.000 1.173 30 L CA 0.502 55.221 54.840 -0.202 0.000 0.843 30 L CB -0.873 40.985 42.059 -0.334 0.000 0.964 30 L HN 0.109 nan 8.230 nan 0.000 0.454 31 V N -3.564 116.277 119.914 -0.122 0.000 3.856 31 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 31 V C -2.178 173.859 176.094 -0.095 0.000 1.389 31 V CA -1.482 60.764 62.300 -0.089 0.000 0.964 31 V CB 0.007 31.803 31.823 -0.044 0.000 1.227 31 V HN -0.195 nan 8.190 nan 0.000 0.474 32 P HA -0.207 nan 4.420 nan 0.000 0.016 32 P C -0.031 177.217 177.300 -0.087 0.000 0.560 32 P CA 1.838 64.910 63.100 -0.047 0.000 1.031 32 P CB -0.508 31.185 31.700 -0.012 0.000 1.898 33 Q N -1.034 118.691 119.800 -0.126 0.000 1.267 33 Q HA 0.180 4.520 4.340 -0.000 0.000 0.125 33 Q C 0.487 176.386 176.000 -0.169 0.000 0.717 33 Q CA 0.604 56.300 55.803 -0.178 0.000 0.605 33 Q CB -0.266 28.263 28.738 -0.349 0.000 1.080 33 Q HN 0.306 nan 8.270 nan 0.000 0.319 34 G N 2.027 110.750 108.800 -0.128 0.000 2.502 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 34 G C 0.072 174.903 174.900 -0.115 0.000 1.021 34 G CA 0.591 45.636 45.100 -0.092 0.000 1.333 34 G HN 0.087 nan 8.290 nan 0.000 0.508 35 K N -1.077 119.250 120.400 -0.122 0.000 2.596 35 K HA 0.558 4.878 4.320 -0.000 0.000 0.202 35 K C 0.614 177.154 176.600 -0.100 0.000 1.638 35 K CA 0.893 57.105 56.287 -0.124 0.000 1.022 35 K CB 0.966 33.336 32.500 -0.216 0.000 1.382 35 K HN 1.749 nan 8.250 nan 0.000 0.622 36 A N 0.145 122.911 122.820 -0.090 0.000 2.483 36 A HA 0.682 5.002 4.320 -0.000 0.000 0.294 36 A C -1.780 175.761 177.584 -0.073 0.000 1.077 36 A CA -0.294 51.686 52.037 -0.095 0.000 0.633 36 A CB 1.475 20.396 19.000 -0.132 0.000 1.318 36 A HN -0.011 nan 8.150 nan 0.000 0.455 37 V N 0.329 120.185 119.914 -0.097 0.000 2.882 37 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 37 V C -3.023 173.014 176.094 -0.095 0.000 1.273 37 V CA -1.607 60.652 62.300 -0.069 0.000 0.949 37 V CB 2.326 34.139 31.823 -0.017 0.000 1.071 37 V HN 0.746 nan 8.190 nan 0.000 0.432 38 P HA 0.090 nan 4.420 nan 0.000 0.264 38 P C -0.321 176.933 177.300 -0.077 0.000 1.173 38 P CA 0.558 63.619 63.100 -0.064 0.000 0.761 38 P CB 0.526 32.200 31.700 -0.043 0.000 0.794 39 A N 2.357 125.131 122.820 -0.077 0.000 3.202 39 A HA 0.176 4.496 4.320 -0.000 0.000 0.258 39 A C 0.884 178.438 177.584 -0.051 0.000 1.572 39 A CA -0.063 51.929 52.037 -0.076 0.000 1.241 39 A CB -1.113 17.841 19.000 -0.077 0.000 1.127 39 A HN 0.519 nan 8.150 nan 0.000 0.648 40 T N -0.731 113.794 114.554 -0.048 0.000 3.609 40 T HA 0.150 4.500 4.350 -0.000 0.000 0.245 40 T C 1.003 175.679 174.700 -0.040 0.000 0.980 40 T CA -0.041 62.035 62.100 -0.041 0.000 0.940 40 T CB -0.466 68.376 68.868 -0.042 0.000 1.105 40 T HN 0.628 nan 8.240 nan 0.000 0.627 41 K N 1.004 121.383 120.400 -0.034 0.000 11.208 41 K HA -0.370 3.950 4.320 -0.000 0.000 0.528 41 K C 1.448 178.026 176.600 -0.037 0.000 0.393 41 K CA 2.346 58.618 56.287 -0.026 0.000 1.921 41 K CB -1.816 30.670 32.500 -0.023 0.000 0.787 41 K HN 0.501 nan 8.250 nan 0.000 1.252 42 K N 1.530 121.895 120.400 -0.058 0.000 2.173 42 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 42 K C 1.813 178.318 176.600 -0.158 0.000 1.046 42 K CA 1.956 58.181 56.287 -0.105 0.000 0.929 42 K CB -0.069 32.364 32.500 -0.112 0.000 0.720 42 K HN 0.291 nan 8.250 nan 0.000 0.453 43 N N 1.134 119.773 118.700 -0.102 0.000 2.197 43 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 43 N C 1.925 177.456 175.510 0.034 0.000 1.030 43 N CA 1.376 54.383 53.050 -0.072 0.000 0.851 43 N CB -0.119 38.344 38.487 -0.040 0.000 1.003 43 N HN 0.392 nan 8.380 nan 0.000 0.430 44 I N -0.624 119.962 120.570 0.027 0.000 2.953 44 I HA -0.112 4.058 4.170 -0.000 0.000 0.271 44 I C 1.429 177.636 176.117 0.149 0.000 1.286 44 I CA 0.973 62.322 61.300 0.081 0.000 1.449 44 I CB -0.267 37.740 38.000 0.012 0.000 1.086 44 I HN 0.028 nan 8.210 nan 0.000 0.483 45 E N 1.911 122.172 120.200 0.102 0.000 2.001 45 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 45 E C 2.112 178.892 176.600 0.299 0.000 1.002 45 E CA 1.627 58.113 56.400 0.143 0.000 0.819 45 E CB -0.422 29.317 29.700 0.064 0.000 0.769 45 E HN 0.577 nan 8.360 nan 0.000 0.454 46 F N 0.014 120.008 119.950 0.074 0.000 2.147 46 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 46 F C 2.346 178.157 175.800 0.019 0.000 1.084 46 F CA 0.326 58.345 58.000 0.031 0.000 1.268 46 F CB -0.200 38.807 39.000 0.012 0.000 1.009 46 F HN 0.026 nan 8.300 nan 0.000 0.486 47 F N 1.003 121.069 119.950 0.194 0.000 2.060 47 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 47 F C 2.437 178.279 175.800 0.070 0.000 1.120 47 F CA 1.453 59.513 58.000 0.100 0.000 1.205 47 F CB -0.433 38.605 39.000 0.063 0.000 0.986 47 F HN -0.216 nan 8.300 nan 0.000 0.470 48 E N 0.023 120.398 120.200 0.291 0.000 2.265 48 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 48 E C 2.115 178.784 176.600 0.116 0.000 0.996 48 E CA 0.923 57.426 56.400 0.172 0.000 0.832 48 E CB -0.579 29.196 29.700 0.126 0.000 0.756 48 E HN 0.416 nan 8.360 nan 0.000 0.491 49 A N 0.624 123.516 122.820 0.119 0.000 1.878 49 A HA -0.028 4.292 4.320 -0.000 0.000 0.213 49 A C 2.026 179.620 177.584 0.016 0.000 1.192 49 A CA 0.729 52.807 52.037 0.068 0.000 0.619 49 A CB -0.094 18.959 19.000 0.088 0.000 0.837 49 A HN -0.023 nan 8.150 nan 0.000 0.446 50 R N -0.564 119.928 120.500 -0.013 0.000 2.328 50 R HA 0.188 4.528 4.340 -0.000 0.000 0.200 50 R C 1.831 178.102 176.300 -0.048 0.000 0.983 50 R CA 0.500 56.557 56.100 -0.072 0.000 1.062 50 R CB -0.441 29.767 30.300 -0.154 0.000 0.956 50 R HN 0.572 nan 8.270 nan 0.000 0.479 51 R N -1.512 118.993 120.500 0.009 0.000 2.142 51 R HA 0.206 4.546 4.340 -0.000 0.000 0.204 51 R C 1.477 177.795 176.300 0.031 0.000 1.059 51 R CA 0.893 57.016 56.100 0.038 0.000 1.055 51 R CB 0.188 30.552 30.300 0.106 0.000 0.976 51 R HN 0.183 nan 8.270 nan 0.000 0.483 52 A N 1.006 123.845 122.820 0.032 0.000 1.975 52 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 52 A C 1.906 179.496 177.584 0.010 0.000 1.170 52 A CA 0.842 52.893 52.037 0.024 0.000 0.656 52 A CB -0.238 18.779 19.000 0.029 0.000 0.821 52 A HN 0.333 nan 8.150 nan 0.000 0.449 53 E N 0.784 120.985 120.200 0.001 0.000 2.047 53 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 53 E C 1.910 178.501 176.600 -0.015 0.000 0.987 53 E CA 1.205 57.598 56.400 -0.012 0.000 0.799 53 E CB -0.362 29.322 29.700 -0.026 0.000 0.752 53 E HN 0.599 nan 8.360 nan 0.000 0.449 54 L N 0.872 122.085 121.223 -0.017 0.000 2.083 54 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 54 L C 2.398 179.267 176.870 -0.003 0.000 1.083 54 L CA 1.015 55.846 54.840 -0.015 0.000 0.752 54 L CB -0.305 41.741 42.059 -0.020 0.000 0.899 54 L HN 0.068 nan 8.230 nan 0.000 0.433 55 E N -0.070 120.132 120.200 0.004 0.000 2.382 55 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 55 E C 0.790 177.393 176.600 0.006 0.000 1.125 55 E CA 0.519 56.926 56.400 0.010 0.000 0.929 55 E CB 0.353 30.064 29.700 0.017 0.000 1.053 55 E HN 0.435 nan 8.360 nan 0.000 0.475 56 A N -0.322 122.498 122.820 -0.001 0.000 1.878 56 A HA 0.098 4.418 4.320 -0.000 0.000 0.201 56 A C 1.903 179.481 177.584 -0.010 0.000 1.831 56 A CA 0.469 52.504 52.037 -0.004 0.000 1.050 56 A CB -0.028 18.969 19.000 -0.004 0.000 1.063 56 A HN 0.091 nan 8.150 nan 0.000 0.588 57 K N 0.756 121.149 120.400 -0.012 0.000 1.969 57 K HA 0.036 4.356 4.320 -0.000 0.000 0.216 57 K C 1.559 178.150 176.600 -0.015 0.000 1.048 57 K CA 2.091 58.368 56.287 -0.016 0.000 0.948 57 K CB -0.786 31.703 32.500 -0.019 0.000 0.726 57 K HN 0.338 nan 8.250 nan 0.000 0.442 58 L N 0.235 121.453 121.223 -0.009 0.000 2.549 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.229 58 L C 2.121 178.991 176.870 -0.001 0.000 1.158 58 L CA 0.654 55.493 54.840 -0.001 0.000 0.842 58 L CB -0.335 41.729 42.059 0.009 0.000 0.952 58 L HN 0.361 nan 8.230 nan 0.000 0.452 59 A N -0.449 122.368 122.820 -0.006 0.000 1.887 59 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 59 A C 2.111 179.680 177.584 -0.025 0.000 1.198 59 A CA 0.747 52.781 52.037 -0.005 0.000 0.628 59 A CB -0.148 18.852 19.000 0.001 0.000 0.847 59 A HN 0.216 nan 8.150 nan 0.000 0.449 60 E N -0.109 120.074 120.200 -0.028 0.000 2.489 60 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 60 E C 1.270 177.836 176.600 -0.057 0.000 1.057 60 E CA 0.214 56.592 56.400 -0.038 0.000 0.866 60 E CB -0.235 29.449 29.700 -0.027 0.000 0.916 60 E HN 0.171 nan 8.360 nan 0.000 0.500 61 V N 0.979 120.854 119.914 -0.065 0.000 3.241 61 V HA -0.121 3.999 4.120 -0.000 0.000 0.269 61 V C 1.808 177.806 176.094 -0.160 0.000 1.151 61 V CA 1.153 63.404 62.300 -0.081 0.000 1.158 61 V CB -0.544 31.245 31.823 -0.056 0.000 0.764 61 V HN 0.541 nan 8.190 nan 0.000 0.508 62 L N -1.431 119.676 121.223 -0.193 0.000 2.395 62 L HA 0.239 4.579 4.340 -0.000 0.000 0.218 62 L C 2.295 179.067 176.870 -0.163 0.000 1.130 62 L CA 1.387 56.049 54.840 -0.296 0.000 0.826 62 L CB -0.874 41.054 42.059 -0.219 0.000 0.941 62 L HN 0.185 nan 8.230 nan 0.000 0.451 63 A N 1.650 124.409 122.820 -0.102 0.000 1.859 63 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 63 A C 2.643 180.193 177.584 -0.056 0.000 1.209 63 A CA 2.647 54.646 52.037 -0.063 0.000 0.639 63 A CB -1.258 17.714 19.000 -0.046 0.000 0.835 63 A HN 0.614 nan 8.150 nan 0.000 0.450 64 A N -0.493 122.296 122.820 -0.052 0.000 1.873 64 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 64 A C 2.581 180.150 177.584 -0.025 0.000 1.193 64 A CA 2.946 54.964 52.037 -0.032 0.000 0.629 64 A CB -1.278 17.709 19.000 -0.023 0.000 0.826 64 A HN 1.311 nan 8.150 nan 0.000 0.447 65 A N -0.337 122.456 122.820 -0.045 0.000 1.902 65 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 65 A C 1.999 179.578 177.584 -0.009 0.000 1.181 65 A CA 1.708 53.739 52.037 -0.010 0.000 0.623 65 A CB -0.698 18.282 19.000 -0.033 0.000 0.818 65 A HN 0.574 nan 8.150 nan 0.000 0.443 66 N N 0.036 118.710 118.700 -0.043 0.000 2.272 66 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 66 N C 1.776 177.268 175.510 -0.030 0.000 1.014 66 N CA 1.418 54.447 53.050 -0.035 0.000 0.870 66 N CB -0.236 38.225 38.487 -0.043 0.000 0.975 66 N HN 0.515 nan 8.380 nan 0.000 0.433 67 A N 1.164 123.970 122.820 -0.023 0.000 1.887 67 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 67 A C 2.091 179.670 177.584 -0.007 0.000 1.198 67 A CA 0.213 52.240 52.037 -0.017 0.000 0.628 67 A CB -0.142 18.848 19.000 -0.016 0.000 0.847 67 A HN 0.076 nan 8.150 nan 0.000 0.449 68 R N 0.068 120.571 120.500 0.004 0.000 2.165 68 R HA -0.299 4.041 4.340 -0.000 0.000 0.254 68 R C 2.337 178.651 176.300 0.024 0.000 1.153 68 R CA 1.601 57.714 56.100 0.021 0.000 0.971 68 R CB -1.070 29.257 30.300 0.046 0.000 0.878 68 R HN 0.550 nan 8.270 nan 0.000 0.449 69 A N 1.849 124.679 122.820 0.017 0.000 1.884 69 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 69 A C 2.137 179.721 177.584 -0.000 0.000 1.197 69 A CA 2.406 54.447 52.037 0.006 0.000 0.637 69 A CB -0.556 18.417 19.000 -0.046 0.000 0.827 69 A HN 0.558 nan 8.150 nan 0.000 0.450 70 E N 0.379 120.573 120.200 -0.011 0.000 2.077 70 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 70 E C 1.726 178.325 176.600 -0.001 0.000 0.989 70 E CA 1.734 58.129 56.400 -0.009 0.000 0.800 70 E CB -0.493 29.199 29.700 -0.014 0.000 0.746 70 E HN 0.643 nan 8.360 nan 0.000 0.452 71 K N 0.592 120.992 120.400 0.001 0.000 2.020 71 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 71 K C 2.305 178.908 176.600 0.005 0.000 1.050 71 K CA 2.104 58.392 56.287 0.002 0.000 0.929 71 K CB -0.522 31.979 32.500 0.001 0.000 0.714 71 K HN 0.483 nan 8.250 nan 0.000 0.443 72 I N -1.702 118.875 120.570 0.012 0.000 2.928 72 I HA -0.102 4.068 4.170 -0.000 0.000 0.266 72 I C 1.486 177.616 176.117 0.021 0.000 1.234 72 I CA 1.068 62.378 61.300 0.016 0.000 1.483 72 I CB -0.133 37.884 38.000 0.028 0.000 1.097 72 I HN 0.037 nan 8.210 nan 0.000 0.455 73 N N 2.145 120.855 118.700 0.017 0.000 2.207 73 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 73 N C 2.107 177.623 175.510 0.011 0.000 1.020 73 N CA 1.546 54.605 53.050 0.015 0.000 0.858 73 N CB -0.132 38.357 38.487 0.003 0.000 0.991 73 N HN 0.506 nan 8.380 nan 0.000 0.427 74 A N 1.939 124.762 122.820 0.006 0.000 1.903 74 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 74 A C 1.014 178.602 177.584 0.007 0.000 1.191 74 A CA 0.838 52.878 52.037 0.004 0.000 0.638 74 A CB -0.998 18.003 19.000 0.002 0.000 0.823 74 A HN 0.306 nan 8.150 nan 0.000 0.451 75 L N 0.929 122.158 121.223 0.009 0.000 2.704 75 L HA 0.013 4.353 4.340 -0.000 0.000 0.279 75 L C 0.828 177.708 176.870 0.015 0.000 1.147 75 L CA -0.216 54.630 54.840 0.011 0.000 0.994 75 L CB -0.356 41.709 42.059 0.010 0.000 1.332 75 L HN 0.433 nan 8.230 nan 0.000 0.471 76 E N 1.272 121.480 120.200 0.014 0.000 2.333 76 E HA -0.134 4.216 4.350 -0.000 0.000 0.200 76 E C 0.503 177.116 176.600 0.022 0.000 1.010 76 E CA 1.378 57.788 56.400 0.016 0.000 0.841 76 E CB 0.048 29.756 29.700 0.013 0.000 0.757 76 E HN 0.902 nan 8.360 nan 0.000 0.508 77 T N -3.815 110.753 114.554 0.022 0.000 2.661 77 T HA 0.555 4.905 4.350 -0.000 0.000 0.305 77 T C -0.871 173.844 174.700 0.025 0.000 1.535 77 T CA -1.042 61.075 62.100 0.029 0.000 1.000 77 T CB 1.387 70.273 68.868 0.030 0.000 1.811 77 T HN -0.178 nan 8.240 nan 0.000 0.471 78 V N 0.019 119.951 119.914 0.029 0.000 3.087 78 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 78 V C -0.907 175.201 176.094 0.022 0.000 1.187 78 V CA -0.872 61.440 62.300 0.020 0.000 0.999 78 V CB 2.384 34.217 31.823 0.016 0.000 1.049 78 V HN 1.129 nan 8.190 nan 0.000 0.431 79 T N 4.404 118.966 114.554 0.015 0.000 2.864 79 T HA 0.646 4.996 4.350 -0.000 0.000 0.310 79 T C -0.421 174.284 174.700 0.009 0.000 1.040 79 T CA -0.179 61.930 62.100 0.015 0.000 0.977 79 T CB 0.401 69.278 68.868 0.014 0.000 0.976 79 T HN 0.497 nan 8.240 nan 0.000 0.459 80 I N 1.268 121.843 120.570 0.008 0.000 2.783 80 I HA 0.880 5.050 4.170 -0.000 0.000 0.312 80 I C 0.203 176.324 176.117 0.005 0.000 0.988 80 I CA -1.679 59.622 61.300 0.002 0.000 1.182 80 I CB 0.529 38.525 38.000 -0.007 0.000 1.368 80 I HN 0.538 nan 8.210 nan 0.000 0.511 81 A N 2.407 125.229 122.820 0.004 0.000 2.319 81 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 81 A C -0.412 177.178 177.584 0.010 0.000 1.152 81 A CA -0.301 51.741 52.037 0.008 0.000 0.783 81 A CB 0.720 19.722 19.000 0.004 0.000 1.184 81 A HN 0.695 nan 8.150 nan 0.000 0.474 82 S N 1.145 116.857 115.700 0.020 0.000 2.582 82 S HA 0.251 4.721 4.470 -0.000 0.000 0.287 82 S C -1.191 173.446 174.600 0.061 0.000 1.146 82 S CA -0.774 57.446 58.200 0.032 0.000 0.941 82 S CB 1.050 64.269 63.200 0.032 0.000 1.115 82 S HN 0.680 nan 8.310 nan 0.000 0.458 83 K N 2.321 122.759 120.400 0.063 0.000 2.437 83 K HA 0.354 4.674 4.320 -0.000 0.000 0.277 83 K C 0.465 177.223 176.600 0.263 0.000 1.073 83 K CA 0.297 56.646 56.287 0.104 0.000 1.105 83 K CB 0.070 32.564 32.500 -0.011 0.000 0.881 83 K HN 0.622 nan 8.250 nan 0.000 0.475 84 A N 2.809 125.764 122.820 0.225 0.000 2.271 84 A HA 0.641 4.961 4.320 -0.000 0.000 0.288 84 A C 1.138 178.870 177.584 0.247 0.000 1.094 84 A CA -0.030 52.118 52.037 0.185 0.000 0.828 84 A CB 0.599 19.651 19.000 0.086 0.000 1.091 84 A HN 0.704 nan 8.150 nan 0.000 0.493 85 G N -0.144 108.592 108.800 -0.108 0.000 2.832 85 G HA2 0.236 4.196 3.960 -0.000 0.000 0.187 85 G HA3 0.236 4.196 3.960 -0.000 0.000 0.187 85 G C 0.277 175.128 174.900 -0.082 0.000 1.817 85 G CA 1.072 45.938 45.100 -0.390 0.000 0.896 85 G HN 0.711 nan 8.290 nan 0.000 0.453 86 D N 0.286 120.622 120.400 -0.106 0.000 2.099 86 D HA 0.149 4.789 4.640 -0.000 0.000 0.278 86 D C 2.073 178.366 176.300 -0.010 0.000 1.140 86 D CA 0.640 54.619 54.000 -0.035 0.000 0.894 86 D CB -0.142 40.631 40.800 -0.045 0.000 0.945 86 D HN 0.295 nan 8.370 nan 0.000 0.338 87 E N -0.658 119.533 120.200 -0.015 0.000 2.427 87 E HA 0.301 4.651 4.350 -0.000 0.000 0.196 87 E C 0.162 176.764 176.600 0.003 0.000 1.028 87 E CA 0.551 56.950 56.400 -0.001 0.000 0.864 87 E CB 0.498 30.196 29.700 -0.003 0.000 0.813 87 E HN 0.399 nan 8.360 nan 0.000 0.514 88 G N 0.749 109.542 108.800 -0.011 0.000 2.936 88 G HA2 0.197 4.157 3.960 -0.000 0.000 0.227 88 G HA3 0.197 4.157 3.960 -0.000 0.000 0.227 88 G C -1.230 173.653 174.900 -0.029 0.000 3.708 88 G CA -1.022 44.078 45.100 -0.001 0.000 0.519 88 G HN -0.048 nan 8.290 nan 0.000 0.369 89 K N 1.687 122.042 120.400 -0.075 0.000 2.756 89 K HA 0.412 4.732 4.320 -0.000 0.000 0.218 89 K C 0.022 176.529 176.600 -0.154 0.000 1.057 89 K CA -0.694 55.513 56.287 -0.135 0.000 1.056 89 K CB 1.368 33.734 32.500 -0.222 0.000 1.235 89 K HN 0.260 nan 8.250 nan 0.000 0.547 90 L N 4.019 125.217 121.223 -0.043 0.000 2.791 90 L HA -0.006 4.334 4.340 -0.000 0.000 0.276 90 L C 0.905 177.810 176.870 0.058 0.000 1.136 90 L CA 0.639 55.505 54.840 0.043 0.000 1.008 90 L CB -1.009 41.063 42.059 0.022 0.000 1.348 90 L HN 0.506 nan 8.230 nan 0.000 0.476 91 F N 2.060 122.005 119.950 -0.007 0.000 2.037 91 F HA -0.314 4.213 4.527 -0.000 0.000 0.296 91 F C 2.188 177.984 175.800 -0.007 0.000 1.132 91 F CA 2.173 60.170 58.000 -0.005 0.000 1.211 91 F CB -1.121 37.876 39.000 -0.004 0.000 0.951 91 F HN 0.601 nan 8.300 nan 0.000 0.503 92 G N -1.730 107.198 108.800 0.214 0.000 2.707 92 G HA2 0.246 4.206 3.960 -0.000 0.000 0.204 92 G HA3 0.246 4.206 3.960 -0.000 0.000 0.204 92 G C -0.199 174.736 174.900 0.058 0.000 1.435 92 G CA 1.106 46.268 45.100 0.104 0.000 0.890 92 G HN 0.707 nan 8.290 nan 0.000 0.552 93 S N -2.261 113.462 115.700 0.038 0.000 2.714 93 S HA 0.449 4.919 4.470 -0.000 0.000 0.284 93 S C -1.822 172.776 174.600 -0.002 0.000 1.019 93 S CA -0.842 57.364 58.200 0.009 0.000 0.856 93 S CB 0.880 64.083 63.200 0.005 0.000 1.075 93 S HN 0.458 nan 8.310 nan 0.000 0.455 94 I N 1.468 122.023 120.570 -0.024 0.000 2.689 94 I HA 1.007 5.177 4.170 -0.000 0.000 0.299 94 I C 0.732 176.827 176.117 -0.037 0.000 1.059 94 I CA 0.812 62.093 61.300 -0.031 0.000 1.055 94 I CB 1.679 39.651 38.000 -0.047 0.000 1.243 94 I HN 1.475 nan 8.210 nan 0.000 0.425 95 G N 1.772 110.559 108.800 -0.021 0.000 2.337 95 G HA2 0.426 4.386 3.960 -0.000 0.000 0.298 95 G HA3 0.426 4.386 3.960 -0.000 0.000 0.298 95 G C -0.101 174.804 174.900 0.007 0.000 1.335 95 G CA 0.353 45.448 45.100 -0.008 0.000 0.875 95 G HN 0.908 nan 8.290 nan 0.000 0.579 96 T N -0.115 114.455 114.554 0.027 0.000 9.697 96 T HA -0.458 3.892 4.350 -0.000 0.000 0.301 96 T C 2.463 177.174 174.700 0.017 0.000 1.577 96 T CA 4.309 66.435 62.100 0.043 0.000 1.753 96 T CB -0.902 67.993 68.868 0.046 0.000 2.069 96 T HN 2.011 nan 8.240 nan 0.000 0.499 97 R N 2.389 122.896 120.500 0.012 0.000 2.105 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 97 R C 1.856 178.147 176.300 -0.016 0.000 1.135 97 R CA 2.575 58.672 56.100 -0.005 0.000 0.967 97 R CB -1.669 28.631 30.300 0.000 0.000 0.861 97 R HN 0.736 nan 8.270 nan 0.000 0.442 98 D N 2.305 122.699 120.400 -0.010 0.000 2.182 98 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 98 D C 2.149 178.437 176.300 -0.021 0.000 0.999 98 D CA 2.349 56.341 54.000 -0.014 0.000 0.850 98 D CB -0.457 40.336 40.800 -0.012 0.000 0.994 98 D HN 0.511 nan 8.370 nan 0.000 0.450 99 I N -0.868 119.690 120.570 -0.021 0.000 2.567 99 I HA -0.133 4.037 4.170 -0.000 0.000 0.257 99 I C 2.348 178.438 176.117 -0.045 0.000 1.184 99 I CA 1.151 62.436 61.300 -0.025 0.000 1.451 99 I CB -0.464 37.527 38.000 -0.015 0.000 1.089 99 I HN -0.136 nan 8.210 nan 0.000 0.441 100 A N 2.402 125.187 122.820 -0.058 0.000 1.824 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 100 A C 2.043 179.581 177.584 -0.078 0.000 1.209 100 A CA 2.098 54.076 52.037 -0.099 0.000 0.614 100 A CB -1.005 17.935 19.000 -0.100 0.000 0.852 100 A HN 0.473 nan 8.150 nan 0.000 0.447 101 D N 0.170 120.538 120.400 -0.054 0.000 2.239 101 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 101 D C 2.071 178.349 176.300 -0.037 0.000 0.993 101 D CA 1.427 55.402 54.000 -0.041 0.000 0.874 101 D CB -0.297 40.486 40.800 -0.028 0.000 0.922 101 D HN 0.458 nan 8.370 nan 0.000 0.464 102 A N 1.048 123.846 122.820 -0.036 0.000 1.821 102 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 102 A C 2.439 180.003 177.584 -0.033 0.000 1.216 102 A CA 1.622 53.642 52.037 -0.029 0.000 0.615 102 A CB -1.186 17.800 19.000 -0.024 0.000 0.862 102 A HN 0.162 nan 8.150 nan 0.000 0.450 103 V N 0.276 120.165 119.914 -0.041 0.000 2.439 103 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 103 V C 2.305 178.370 176.094 -0.048 0.000 1.074 103 V CA 3.270 65.544 62.300 -0.043 0.000 1.076 103 V CB -1.210 30.580 31.823 -0.056 0.000 0.664 103 V HN 0.666 nan 8.190 nan 0.000 0.461 104 T N 0.917 115.437 114.554 -0.058 0.000 2.708 104 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 104 T C 1.483 176.161 174.700 -0.036 0.000 1.037 104 T CA 1.520 63.588 62.100 -0.054 0.000 1.146 104 T CB -0.527 68.307 68.868 -0.058 0.000 0.865 104 T HN 0.733 nan 8.240 nan 0.000 0.435 105 A N 0.064 122.866 122.820 -0.030 0.000 2.728 105 A HA 0.727 5.047 4.320 -0.000 0.000 0.258 105 A C 1.380 178.952 177.584 -0.019 0.000 1.454 105 A CA 0.533 52.557 52.037 -0.022 0.000 1.146 105 A CB -0.789 18.199 19.000 -0.019 0.000 0.985 105 A HN 0.484 nan 8.150 nan 0.000 0.603 106 A N -2.118 120.689 122.820 -0.021 0.000 1.609 106 A HA 0.595 4.915 4.320 -0.000 0.000 0.215 106 A C 1.326 178.901 177.584 -0.016 0.000 1.796 106 A CA 1.230 53.257 52.037 -0.017 0.000 1.303 106 A CB -0.365 18.625 19.000 -0.017 0.000 1.240 106 A HN 1.090 nan 8.150 nan 0.000 0.429 107 G N -0.715 108.073 108.800 -0.020 0.000 2.916 107 G HA2 0.432 4.392 3.960 -0.000 0.000 0.144 107 G HA3 0.432 4.392 3.960 -0.000 0.000 0.144 107 G C -0.353 174.534 174.900 -0.022 0.000 1.484 107 G CA 0.624 45.713 45.100 -0.018 0.000 0.984 107 G HN 0.556 nan 8.290 nan 0.000 0.720 108 V N 2.030 121.928 119.914 -0.026 0.000 2.924 108 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 108 V C 1.608 177.670 176.094 -0.052 0.000 1.073 108 V CA 0.388 62.669 62.300 -0.032 0.000 1.098 108 V CB 1.636 33.441 31.823 -0.030 0.000 1.000 108 V HN 0.601 nan 8.190 nan 0.000 0.484 109 E N 3.209 123.378 120.200 -0.051 0.000 2.006 109 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 109 E C 1.289 177.807 176.600 -0.136 0.000 0.993 109 E CA 1.633 57.993 56.400 -0.068 0.000 0.808 109 E CB -0.403 29.273 29.700 -0.040 0.000 0.764 109 E HN 0.569 nan 8.360 nan 0.000 0.449 110 V N 0.033 119.843 119.914 -0.174 0.000 5.176 110 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 110 V C 0.028 175.772 176.094 -0.584 0.000 0.665 110 V CA 0.513 62.554 62.300 -0.432 0.000 0.654 110 V CB -1.969 29.608 31.823 -0.410 0.000 0.440 110 V HN 0.487 nan 8.190 nan 0.000 0.806 111 A N 3.596 126.232 122.820 -0.307 0.000 2.545 111 A HA 0.376 4.696 4.320 -0.000 0.000 0.253 111 A C 0.690 178.138 177.584 -0.226 0.000 1.074 111 A CA 0.510 52.431 52.037 -0.194 0.000 0.760 111 A CB 0.004 18.972 19.000 -0.054 0.000 1.005 111 A HN 1.437 nan 8.150 nan 0.000 0.506 112 K N 2.713 123.010 120.400 -0.171 0.000 2.548 112 K HA 0.189 4.509 4.320 -0.000 0.000 0.277 112 K C 0.154 176.913 176.600 0.265 0.000 1.001 112 K CA 1.200 57.503 56.287 0.026 0.000 1.102 112 K CB 0.113 32.637 32.500 0.040 0.000 0.848 112 K HN 0.465 nan 8.250 nan 0.000 0.487 113 S N 1.855 117.921 115.700 0.610 0.000 4.438 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.233 113 S C -0.141 174.530 174.600 0.118 0.000 1.080 113 S CA -0.333 58.072 58.200 0.342 0.000 1.101 113 S CB -0.184 63.245 63.200 0.380 0.000 1.989 113 S HN 0.805 nan 8.310 nan 0.000 0.546 114 E N 1.895 122.020 120.200 -0.125 0.000 2.501 114 E HA 0.022 4.372 4.350 -0.000 0.000 0.203 114 E C 0.589 176.984 176.600 -0.343 0.000 1.072 114 E CA 0.297 56.552 56.400 -0.241 0.000 0.885 114 E CB -0.494 29.045 29.700 -0.269 0.000 0.813 114 E HN 0.256 nan 8.360 nan 0.000 0.556 115 V N 2.425 122.099 119.914 -0.400 0.000 2.742 115 V HA -0.214 3.906 4.120 -0.000 0.000 0.302 115 V C 0.702 176.741 176.094 -0.092 0.000 1.133 115 V CA 0.574 62.764 62.300 -0.184 0.000 1.284 115 V CB 0.102 32.118 31.823 0.322 0.000 0.850 115 V HN 0.284 nan 8.190 nan 0.000 0.494 116 R N 4.847 125.284 120.500 -0.105 0.000 3.441 116 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 116 R C -0.000 176.283 176.300 -0.027 0.000 1.756 116 R CA -0.507 55.537 56.100 -0.092 0.000 1.504 116 R CB -0.381 29.831 30.300 -0.146 0.000 1.183 116 R HN 0.611 nan 8.270 nan 0.000 0.567 117 L N 2.101 123.330 121.223 0.010 0.000 2.660 117 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 117 L C -1.385 175.494 176.870 0.015 0.000 1.194 117 L CA -1.177 53.683 54.840 0.033 0.000 0.945 117 L CB 0.764 42.853 42.059 0.051 0.000 1.212 117 L HN 0.038 nan 8.230 nan 0.000 0.490 118 P HA -0.100 nan 4.420 nan 0.000 0.220 118 P C -0.797 176.511 177.300 0.013 0.000 1.144 118 P CA 1.288 64.396 63.100 0.013 0.000 0.800 118 P CB 0.157 31.873 31.700 0.025 0.000 0.772 119 N N -5.398 113.314 118.700 0.019 0.000 3.467 119 N HA 0.130 4.870 4.740 -0.000 0.000 0.280 119 N C -0.009 175.511 175.510 0.017 0.000 1.352 119 N CA -0.384 52.675 53.050 0.015 0.000 0.801 119 N CB -0.515 37.981 38.487 0.015 0.000 1.627 119 N HN -0.197 nan 8.380 nan 0.000 0.397 120 G N 0.245 109.052 108.800 0.011 0.000 3.325 120 G HA2 0.332 4.292 3.960 -0.000 0.000 0.242 120 G HA3 0.332 4.292 3.960 -0.000 0.000 0.242 120 G C 0.685 175.584 174.900 -0.003 0.000 1.120 120 G CA 0.100 45.203 45.100 0.005 0.000 1.778 120 G HN 0.741 nan 8.290 nan 0.000 0.610 121 V N -1.632 118.284 119.914 0.004 0.000 4.122 121 V HA 0.036 4.156 4.120 -0.000 0.000 0.297 121 V C 1.247 177.289 176.094 -0.086 0.000 1.052 121 V CA -0.808 61.488 62.300 -0.007 0.000 1.130 121 V CB -0.098 31.750 31.823 0.041 0.000 1.165 121 V HN 0.468 nan 8.190 nan 0.000 0.472 122 L N -0.821 120.266 121.223 -0.228 0.000 3.573 122 L HA -0.149 4.191 4.340 -0.000 0.000 0.578 122 L C 1.062 177.830 176.870 -0.169 0.000 1.299 122 L CA 1.069 55.692 54.840 -0.361 0.000 0.914 122 L CB -2.060 39.849 42.059 -0.249 0.000 1.563 122 L HN 0.968 nan 8.230 nan 0.000 0.860 123 R N -1.272 119.162 120.500 -0.110 0.000 2.419 123 R HA 0.198 4.537 4.340 -0.000 0.000 0.235 123 R C 0.964 177.244 176.300 -0.034 0.000 0.899 123 R CA 0.832 56.903 56.100 -0.049 0.000 1.048 123 R CB 1.209 31.495 30.300 -0.023 0.000 1.182 123 R HN 0.569 nan 8.270 nan 0.000 0.544 124 T N -0.536 114.011 114.554 -0.010 0.000 2.887 124 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 124 T C -0.128 174.619 174.700 0.079 0.000 1.087 124 T CA -0.635 61.488 62.100 0.038 0.000 1.009 124 T CB 1.787 70.703 68.868 0.081 0.000 1.203 124 T HN 0.085 nan 8.240 nan 0.000 0.518 125 T N -0.317 114.289 114.554 0.087 0.000 2.882 125 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 125 T C 0.841 175.642 174.700 0.169 0.000 1.014 125 T CA 0.189 62.351 62.100 0.104 0.000 1.049 125 T CB 0.449 69.353 68.868 0.060 0.000 1.001 125 T HN 1.894 nan 8.240 nan 0.000 0.525 126 G N 0.914 109.810 108.800 0.159 0.000 2.423 126 G HA2 0.212 4.172 3.960 -0.000 0.000 0.684 126 G HA3 0.212 4.172 3.960 -0.000 0.000 0.684 126 G C -0.738 174.278 174.900 0.192 0.000 1.309 126 G CA -0.479 44.692 45.100 0.118 0.000 0.950 126 G HN 1.084 nan 8.290 nan 0.000 0.587 127 E N 0.299 120.534 120.200 0.058 0.000 2.392 127 E HA 0.535 4.885 4.350 -0.000 0.000 0.259 127 E C -0.700 175.872 176.600 -0.046 0.000 1.108 127 E CA 0.055 56.503 56.400 0.079 0.000 0.916 127 E CB 1.005 30.713 29.700 0.013 0.000 0.989 127 E HN 0.653 nan 8.360 nan 0.000 0.432 128 H N -0.375 118.706 119.070 0.018 0.000 3.042 128 H HA 0.221 4.777 4.556 -0.000 0.000 0.345 128 H C -1.147 174.198 175.328 0.028 0.000 1.052 128 H CA -0.824 55.236 56.048 0.021 0.000 1.311 128 H CB 1.183 30.957 29.762 0.020 0.000 1.810 128 H HN 0.468 nan 8.280 nan 0.000 0.505 129 E N 1.597 121.861 120.200 0.106 0.000 2.354 129 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 129 E C -0.668 175.995 176.600 0.105 0.000 1.036 129 E CA -0.741 55.712 56.400 0.089 0.000 0.876 129 E CB 1.169 30.905 29.700 0.059 0.000 1.009 129 E HN 0.214 nan 8.360 nan 0.000 0.416 130 V N 2.150 122.128 119.914 0.106 0.000 2.610 130 V HA 0.218 4.338 4.120 -0.000 0.000 0.288 130 V C -0.800 175.383 176.094 0.147 0.000 1.055 130 V CA -0.824 61.547 62.300 0.119 0.000 0.902 130 V CB 1.852 33.746 31.823 0.117 0.000 1.030 130 V HN 0.720 nan 8.190 nan 0.000 0.448 131 S N 5.684 121.476 115.700 0.153 0.000 2.592 131 S HA 0.505 4.975 4.470 -0.000 0.000 0.305 131 S C -0.404 174.331 174.600 0.224 0.000 1.118 131 S CA -0.326 57.998 58.200 0.207 0.000 1.075 131 S CB -0.191 63.154 63.200 0.242 0.000 1.107 131 S HN 0.481 nan 8.310 nan 0.000 0.503 132 F N 4.062 124.080 119.950 0.112 0.000 2.435 132 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 132 F C 0.523 176.414 175.800 0.151 0.000 1.220 132 F CA 0.049 58.107 58.000 0.097 0.000 1.241 132 F CB 0.755 39.797 39.000 0.071 0.000 1.234 132 F HN 0.614 nan 8.300 nan 0.000 0.569 133 Q N 2.471 121.805 119.800 -0.777 0.000 2.444 133 Q HA 0.436 4.776 4.340 -0.000 0.000 0.251 133 Q C -0.524 175.239 176.000 -0.395 0.000 0.939 133 Q CA -0.565 55.044 55.803 -0.324 0.000 0.740 133 Q CB 1.149 29.741 28.738 -0.243 0.000 1.308 133 Q HN 0.523 nan 8.270 nan 0.000 0.461 134 V N -1.432 118.533 119.914 0.085 0.000 3.129 134 V HA 0.150 4.270 4.120 -0.000 0.000 0.259 134 V C 0.344 176.550 176.094 0.186 0.000 1.116 134 V CA 1.336 63.777 62.300 0.235 0.000 1.127 134 V CB -0.768 31.246 31.823 0.317 0.000 0.742 134 V HN 0.851 nan 8.190 nan 0.000 0.474 135 H N -1.426 117.669 119.070 0.042 0.000 2.960 135 H HA 0.569 5.125 4.556 -0.000 0.000 0.338 135 H C 1.153 176.501 175.328 0.034 0.000 1.261 135 H CA 0.213 56.282 56.048 0.036 0.000 1.136 135 H CB 1.771 31.561 29.762 0.046 0.000 1.875 135 H HN -0.095 nan 8.280 nan 0.000 0.550 136 S N 0.286 115.437 115.700 -0.915 0.000 2.523 136 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 136 S C 1.004 175.532 174.600 -0.121 0.000 1.062 136 S CA 1.841 59.742 58.200 -0.497 0.000 1.207 136 S CB -0.362 62.493 63.200 -0.576 0.000 1.151 136 S HN 0.688 nan 8.310 nan 0.000 0.408 137 E N 0.759 120.963 120.200 0.007 0.000 2.485 137 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 137 E C -0.747 176.037 176.600 0.306 0.000 1.098 137 E CA -0.077 56.451 56.400 0.214 0.000 0.878 137 E CB -0.099 29.700 29.700 0.165 0.000 0.939 137 E HN 0.120 nan 8.360 nan 0.000 0.503 138 V N 1.972 122.071 119.914 0.309 0.000 2.370 138 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 138 V C -0.527 175.745 176.094 0.296 0.000 1.029 138 V CA -0.684 61.744 62.300 0.214 0.000 0.870 138 V CB 0.162 32.129 31.823 0.240 0.000 0.984 138 V HN 0.180 nan 8.190 nan 0.000 0.451 139 F N 2.810 122.786 119.950 0.043 0.000 2.660 139 F HA 0.828 5.355 4.527 -0.000 0.000 0.320 139 F C -0.655 175.175 175.800 0.051 0.000 1.099 139 F CA -1.028 56.991 58.000 0.032 0.000 1.061 139 F CB 0.795 39.784 39.000 -0.019 0.000 1.300 139 F HN 0.558 nan 8.300 nan 0.000 0.479 140 A N 3.048 125.950 122.820 0.137 0.000 2.330 140 A HA 0.797 5.117 4.320 -0.000 0.000 0.313 140 A C -1.066 176.608 177.584 0.149 0.000 1.124 140 A CA -1.127 50.948 52.037 0.062 0.000 0.774 140 A CB 1.090 20.114 19.000 0.040 0.000 1.198 140 A HN 0.696 nan 8.150 nan 0.000 0.465 141 K N 0.683 121.160 120.400 0.130 0.000 2.350 141 K HA 0.525 4.845 4.320 -0.000 0.000 0.279 141 K C -0.691 175.964 176.600 0.092 0.000 1.027 141 K CA 0.060 56.426 56.287 0.131 0.000 0.969 141 K CB 1.144 33.714 32.500 0.117 0.000 0.954 141 K HN 0.321 nan 8.250 nan 0.000 0.474 142 V N 4.489 124.460 119.914 0.095 0.000 2.655 142 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 142 V C -0.333 175.805 176.094 0.073 0.000 1.082 142 V CA -0.892 61.451 62.300 0.072 0.000 0.899 142 V CB 1.272 33.136 31.823 0.068 0.000 1.014 142 V HN 0.613 nan 8.190 nan 0.000 0.429 143 I N 3.917 124.523 120.570 0.060 0.000 2.764 143 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 143 I C -0.502 175.657 176.117 0.070 0.000 1.045 143 I CA -0.698 60.642 61.300 0.066 0.000 1.340 143 I CB 1.338 39.365 38.000 0.045 0.000 1.436 143 I HN 0.279 nan 8.210 nan 0.000 0.567 144 V N 3.499 123.473 119.914 0.099 0.000 2.612 144 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 144 V C -0.310 175.864 176.094 0.132 0.000 1.059 144 V CA -0.794 61.561 62.300 0.091 0.000 0.886 144 V CB 1.587 33.453 31.823 0.072 0.000 1.007 144 V HN 0.699 nan 8.190 nan 0.000 0.426 145 N N 2.695 121.451 118.700 0.093 0.000 2.518 145 N HA 0.482 5.222 4.740 -0.000 0.000 0.283 145 N C -0.825 174.739 175.510 0.090 0.000 1.119 145 N CA -0.035 53.078 53.050 0.104 0.000 0.983 145 N CB 1.977 40.501 38.487 0.061 0.000 1.139 145 N HN 0.458 nan 8.380 nan 0.000 0.465 146 V N 2.927 122.908 119.914 0.111 0.000 2.435 146 V HA 0.561 4.681 4.120 -0.000 0.000 0.290 146 V C -0.009 176.118 176.094 0.056 0.000 1.030 146 V CA -0.656 61.682 62.300 0.063 0.000 0.881 146 V CB 1.669 33.517 31.823 0.043 0.000 0.983 146 V HN 0.372 nan 8.190 nan 0.000 0.445 147 V N 2.462 122.400 119.914 0.039 0.000 3.012 147 V HA 0.749 4.869 4.120 -0.000 0.000 0.307 147 V C 0.309 176.425 176.094 0.037 0.000 1.166 147 V CA -0.746 61.577 62.300 0.037 0.000 0.974 147 V CB 2.041 33.882 31.823 0.031 0.000 1.040 147 V HN 1.065 nan 8.190 nan 0.000 0.428 148 A N 2.129 124.974 122.820 0.042 0.000 2.429 148 A HA 0.381 4.701 4.320 -0.000 0.000 0.242 148 A C 0.624 178.229 177.584 0.035 0.000 1.088 148 A CA -0.005 52.061 52.037 0.049 0.000 0.784 148 A CB 0.008 19.041 19.000 0.055 0.000 1.038 148 A HN 0.849 nan 8.150 nan 0.000 0.501 149 E N 0.000 120.220 120.200 0.033 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.411 56.400 0.018 0.000 0.976 149 E CB 0.000 29.705 29.700 0.008 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440