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 1nqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMHWVKQRP GRGLEWIGRI DATA SEQUENCE DPNSGGTKYN EKFKSKATLT VDKPSSTAYM QLSSLTSEDS AVYYcARYDY DATA SEQUENCE YGSSYFDYWG QGTTVTVSSD IELTQTPLSL PVSLGDQASI ScRSSQSIVH DATA SEQUENCE SNGNTYLEWY LQKPGQSPKL LIYKVSNRFS GVPDRFSGSG SGTDFTLKIS DATA SEQUENCE RVEAEDLGVY YcFQGSHVPY TFGGGTKLEI KR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.014 176.094 -0.133 0.000 1.182 2 V CA 0.000 62.122 62.300 -0.297 0.000 1.235 2 V CB 0.000 31.270 31.823 -0.921 0.000 1.184 3 Q N 0.869 120.656 119.800 -0.022 0.000 2.331 3 Q HA 0.830 5.166 4.340 -0.006 0.000 0.272 3 Q C -1.875 174.160 176.000 0.057 0.000 1.062 3 Q CA -0.412 55.407 55.803 0.026 0.000 0.806 3 Q CB 2.358 31.107 28.738 0.017 0.000 1.312 3 Q HN 0.719 nan 8.270 nan 0.000 0.431 4 L N 2.365 123.631 121.223 0.073 0.000 2.377 4 L HA 0.355 4.691 4.340 -0.006 0.000 0.270 4 L C -0.428 176.474 176.870 0.054 0.000 0.991 4 L CA -0.733 54.147 54.840 0.067 0.000 0.851 4 L CB 1.870 43.976 42.059 0.078 0.000 1.218 4 L HN 0.422 nan 8.230 nan 0.000 0.420 5 Q N 3.357 123.173 119.800 0.026 0.000 2.331 5 Q HA 0.342 4.678 4.340 -0.006 0.000 0.257 5 Q C -0.943 175.072 176.000 0.025 0.000 0.957 5 Q CA -0.037 55.782 55.803 0.027 0.000 0.923 5 Q CB 1.148 29.891 28.738 0.008 0.000 1.212 5 Q HN 0.484 nan 8.270 nan 0.000 0.443 6 Q N 1.573 121.404 119.800 0.051 0.000 2.215 6 Q HA 0.495 4.832 4.340 -0.006 0.000 0.256 6 Q C -0.324 175.714 176.000 0.065 0.000 0.972 6 Q CA -0.785 55.059 55.803 0.068 0.000 0.889 6 Q CB 1.554 30.350 28.738 0.097 0.000 1.281 6 Q HN 0.870 nan 8.270 nan 0.000 0.456 7 S N -0.064 115.683 115.700 0.077 0.000 2.584 7 S HA 0.354 4.821 4.470 -0.006 0.000 0.270 7 S C 0.554 175.189 174.600 0.058 0.000 1.346 7 S CA -0.580 57.659 58.200 0.065 0.000 1.018 7 S CB 0.559 63.804 63.200 0.075 0.000 0.899 7 S HN 0.713 nan 8.310 nan 0.000 0.542 8 G N 0.035 108.862 108.800 0.045 0.000 2.667 8 G HA2 0.476 4.432 3.960 -0.006 0.000 0.250 8 G HA3 0.476 4.432 3.960 -0.006 0.000 0.250 8 G C 0.326 175.248 174.900 0.037 0.000 1.212 8 G CA -0.461 44.662 45.100 0.038 0.000 0.874 8 G HN 1.267 nan 8.290 nan 0.000 0.561 9 A N 0.020 122.859 122.820 0.031 0.000 2.555 9 A HA 0.395 4.712 4.320 -0.006 0.000 0.233 9 A C 0.396 177.995 177.584 0.026 0.000 1.060 9 A CA 0.414 52.468 52.037 0.029 0.000 0.759 9 A CB 0.171 19.184 19.000 0.022 0.000 0.995 9 A HN 0.564 nan 8.150 nan 0.000 0.506 10 E N 1.029 121.245 120.200 0.028 0.000 2.224 10 E HA 0.384 4.731 4.350 -0.006 0.000 0.265 10 E C -1.507 175.103 176.600 0.018 0.000 0.878 10 E CA -0.409 56.003 56.400 0.019 0.000 0.759 10 E CB 2.035 31.744 29.700 0.015 0.000 1.164 10 E HN 0.585 nan 8.360 nan 0.000 0.414 11 L N 4.105 125.333 121.223 0.009 0.000 2.316 11 L HA 0.431 4.767 4.340 -0.006 0.000 0.280 11 L C -0.633 176.237 176.870 -0.001 0.000 1.006 11 L CA -0.804 54.039 54.840 0.005 0.000 0.836 11 L CB 1.065 43.124 42.059 -0.001 0.000 1.221 11 L HN 0.347 nan 8.230 nan 0.000 0.418 12 V N 1.451 121.365 119.914 0.001 0.000 3.040 12 V HA 0.600 4.716 4.120 -0.006 0.000 0.312 12 V C -0.596 175.494 176.094 -0.007 0.000 1.115 12 V CA -1.064 61.233 62.300 -0.005 0.000 0.998 12 V CB 2.108 33.927 31.823 -0.007 0.000 1.042 12 V HN 0.627 nan 8.190 nan 0.000 0.433 13 K N 1.708 122.100 120.400 -0.012 0.000 2.090 13 K HA 0.561 4.877 4.320 -0.006 0.000 0.249 13 K C -2.637 173.954 176.600 -0.014 0.000 0.995 13 K CA -1.785 54.493 56.287 -0.015 0.000 0.914 13 K CB 1.145 33.633 32.500 -0.020 0.000 1.057 13 K HN 0.529 nan 8.250 nan 0.000 0.462 14 P HA -0.041 nan 4.420 nan 0.000 0.266 14 P C 0.449 177.738 177.300 -0.019 0.000 1.195 14 P CA 0.854 63.946 63.100 -0.013 0.000 0.768 14 P CB 0.532 32.224 31.700 -0.015 0.000 0.838 15 G N 1.046 109.836 108.800 -0.018 0.000 2.254 15 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.225 15 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.225 15 G C 0.528 175.413 174.900 -0.025 0.000 1.003 15 G CA 0.053 45.139 45.100 -0.022 0.000 0.622 15 G HN 0.837 nan 8.290 nan 0.000 0.507 16 A N -0.063 122.742 122.820 -0.024 0.000 2.310 16 A HA 0.802 5.118 4.320 -0.006 0.000 0.260 16 A C 0.662 178.225 177.584 -0.035 0.000 1.112 16 A CA 1.160 53.181 52.037 -0.028 0.000 0.804 16 A CB 0.567 19.552 19.000 -0.024 0.000 1.081 16 A HN 1.196 nan 8.150 nan 0.000 0.499 17 S N -1.824 113.851 115.700 -0.042 0.000 2.599 17 S HA 0.690 5.156 4.470 -0.006 0.000 0.287 17 S C -0.706 173.858 174.600 -0.060 0.000 1.105 17 S CA -0.074 58.092 58.200 -0.057 0.000 0.899 17 S CB 1.717 64.882 63.200 -0.060 0.000 1.100 17 S HN 1.641 nan 8.310 nan 0.000 0.482 18 V N -0.374 119.491 119.914 -0.082 0.000 2.971 18 V HA 0.760 4.876 4.120 -0.006 0.000 0.309 18 V C -1.194 174.841 176.094 -0.099 0.000 1.130 18 V CA -0.925 61.328 62.300 -0.079 0.000 0.964 18 V CB 1.908 33.683 31.823 -0.080 0.000 1.029 18 V HN 0.829 nan 8.190 nan 0.000 0.427 19 K N 3.325 123.686 120.400 -0.066 0.000 2.450 19 K HA 0.711 5.027 4.320 -0.006 0.000 0.257 19 K C -1.387 175.219 176.600 0.010 0.000 0.953 19 K CA -0.697 55.560 56.287 -0.051 0.000 0.844 19 K CB 1.512 33.987 32.500 -0.041 0.000 1.103 19 K HN 0.860 nan 8.250 nan 0.000 0.429 20 L N 2.701 123.916 121.223 -0.013 0.000 2.334 20 L HA 0.482 4.818 4.340 -0.006 0.000 0.275 20 L C 0.205 177.185 176.870 0.182 0.000 1.036 20 L CA -0.813 54.066 54.840 0.065 0.000 0.807 20 L CB 1.731 43.805 42.059 0.026 0.000 1.231 20 L HN 0.697 nan 8.230 nan 0.000 0.438 21 S N 0.280 116.091 115.700 0.185 0.000 2.600 21 S HA 0.628 5.094 4.470 -0.006 0.000 0.300 21 S C -0.805 173.860 174.600 0.109 0.000 1.087 21 S CA -0.799 57.425 58.200 0.041 0.000 0.965 21 S CB 2.025 65.190 63.200 -0.058 0.000 1.089 21 S HN 0.745 nan 8.310 nan 0.000 0.496 22 c N 2.568 121.163 118.600 -0.007 0.000 2.919 22 c HA 0.528 5.094 4.570 -0.006 0.000 0.337 22 c C -0.803 173.233 174.090 -0.090 0.000 1.039 22 c CA -0.571 55.747 56.329 -0.018 0.000 1.373 22 c CB -0.746 41.714 42.510 -0.084 0.000 1.843 22 c HN 0.991 nan 8.230 nan 0.000 0.493 23 K N 3.932 124.274 120.400 -0.097 0.000 2.312 23 K HA 0.600 4.916 4.320 -0.006 0.000 0.287 23 K C 0.214 176.757 176.600 -0.095 0.000 1.062 23 K CA 0.164 56.366 56.287 -0.142 0.000 0.934 23 K CB 1.323 33.755 32.500 -0.113 0.000 1.027 23 K HN 0.774 nan 8.250 nan 0.000 0.478 24 A N 2.210 124.941 122.820 -0.147 0.000 2.312 24 A HA 0.623 4.939 4.320 -0.006 0.000 0.326 24 A C -0.440 177.037 177.584 -0.178 0.000 1.172 24 A CA -0.533 51.461 52.037 -0.071 0.000 0.821 24 A CB 0.834 19.869 19.000 0.058 0.000 1.166 24 A HN 0.715 nan 8.150 nan 0.000 0.493 25 S N 0.056 115.689 115.700 -0.112 0.000 2.550 25 S HA 0.723 5.190 4.470 -0.006 0.000 0.270 25 S C 0.278 174.850 174.600 -0.046 0.000 1.145 25 S CA 0.150 58.275 58.200 -0.126 0.000 0.852 25 S CB 1.190 64.343 63.200 -0.078 0.000 1.119 25 S HN 2.616 nan 8.310 nan 0.000 0.465 26 G N 0.167 108.935 108.800 -0.054 0.000 2.176 26 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.232 26 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.232 26 G C -0.313 174.643 174.900 0.092 0.000 0.986 26 G CA 0.730 45.836 45.100 0.010 0.000 0.643 26 G HN 2.204 nan 8.290 nan 0.000 0.522 27 Y N -2.134 118.117 120.300 -0.082 0.000 2.713 27 Y HA 0.680 5.226 4.550 -0.007 0.000 0.335 27 Y C -0.171 175.759 175.900 0.051 0.000 1.222 27 Y CA -0.880 57.187 58.100 -0.056 0.000 1.061 27 Y CB 0.276 38.611 38.460 -0.210 0.000 1.314 27 Y HN 0.153 nan 8.280 nan 0.000 0.453 28 T N 3.972 118.625 114.554 0.166 0.000 2.743 28 T HA 0.065 4.411 4.350 -0.006 0.000 0.290 28 T C 0.676 175.484 174.700 0.180 0.000 0.908 28 T CA 0.022 62.202 62.100 0.133 0.000 1.092 28 T CB -0.313 68.679 68.868 0.207 0.000 0.882 28 T HN 0.624 nan 8.240 nan 0.000 0.531 29 F N 4.240 124.057 119.950 -0.221 0.000 2.063 29 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 29 F C 2.604 178.507 175.800 0.172 0.000 1.105 29 F CA 2.467 60.384 58.000 -0.138 0.000 1.215 29 F CB -0.886 38.025 39.000 -0.149 0.000 0.972 29 F HN 0.615 nan 8.300 nan 0.000 0.483 30 T N -3.139 111.451 114.554 0.061 0.000 3.051 30 T HA -0.063 4.283 4.350 -0.006 0.000 0.269 30 T C 1.831 176.573 174.700 0.070 0.000 1.127 30 T CA 1.108 63.197 62.100 -0.019 0.000 1.107 30 T CB -0.619 68.288 68.868 0.065 0.000 0.898 30 T HN 0.244 nan 8.240 nan 0.000 0.517 31 S N 0.182 116.006 115.700 0.206 0.000 2.593 31 S HA 0.263 4.729 4.470 -0.006 0.000 0.217 31 S C -0.597 173.982 174.600 -0.036 0.000 0.966 31 S CA -0.254 58.023 58.200 0.130 0.000 0.914 31 S CB -0.218 63.114 63.200 0.221 0.000 0.776 31 S HN 0.642 nan 8.310 nan 0.000 0.523 32 Y N -0.685 119.692 120.300 0.129 0.000 2.492 32 Y HA 0.449 4.995 4.550 -0.007 0.000 0.346 32 Y C -0.509 175.514 175.900 0.204 0.000 0.997 32 Y CA -1.910 56.255 58.100 0.109 0.000 1.025 32 Y CB 0.565 39.074 38.460 0.081 0.000 1.263 32 Y HN 0.071 nan 8.280 nan 0.000 0.454 33 W N 2.825 124.203 121.300 0.129 0.000 2.126 33 W HA 0.475 5.132 4.660 -0.005 0.000 0.346 33 W C -0.138 176.345 176.519 -0.059 0.000 1.279 33 W CA -1.269 56.048 57.345 -0.047 0.000 1.259 33 W CB 0.416 29.757 29.460 -0.199 0.000 1.133 33 W HN 0.346 nan 8.180 nan 0.000 0.592 34 M N 2.298 121.932 119.600 0.057 0.000 2.321 34 M HA 0.323 4.800 4.480 -0.006 0.000 0.315 34 M C -0.846 175.407 176.300 -0.079 0.000 1.052 34 M CA -0.128 55.177 55.300 0.007 0.000 0.936 34 M CB 1.093 33.714 32.600 0.035 0.000 1.639 34 M HN 0.323 nan 8.290 nan 0.000 0.433 35 H N 2.211 121.319 119.070 0.063 0.000 2.567 35 H HA 0.476 5.029 4.556 -0.006 0.000 0.345 35 H C -1.532 173.738 175.328 -0.097 0.000 1.169 35 H CA -0.082 56.080 56.048 0.190 0.000 1.227 35 H CB 1.263 31.325 29.762 0.500 0.000 1.607 35 H HN 0.723 nan 8.280 nan 0.000 0.534 36 W N 0.717 122.094 121.300 0.128 0.000 2.785 36 W HA 0.487 5.144 4.660 -0.005 0.000 0.333 36 W C -0.880 175.602 176.519 -0.062 0.000 1.062 36 W CA -0.443 56.904 57.345 0.002 0.000 1.233 36 W CB 1.567 30.995 29.460 -0.052 0.000 1.413 36 W HN 0.132 nan 8.180 nan 0.000 0.489 37 V N 2.721 122.744 119.914 0.182 0.000 2.876 37 V HA 0.505 4.621 4.120 -0.006 0.000 0.312 37 V C -0.545 175.657 176.094 0.180 0.000 1.085 37 V CA -1.555 60.811 62.300 0.109 0.000 0.945 37 V CB 1.973 33.791 31.823 -0.008 0.000 1.017 37 V HN 0.424 nan 8.190 nan 0.000 0.428 38 K N 2.818 123.247 120.400 0.048 0.000 2.207 38 K HA 0.663 4.979 4.320 -0.006 0.000 0.255 38 K C -1.005 175.563 176.600 -0.053 0.000 0.941 38 K CA -0.602 55.608 56.287 -0.128 0.000 0.825 38 K CB 1.832 34.219 32.500 -0.188 0.000 1.119 38 K HN 0.773 nan 8.250 nan 0.000 0.430 39 Q N 4.294 124.004 119.800 -0.150 0.000 2.337 39 Q HA 0.256 4.592 4.340 -0.006 0.000 0.260 39 Q C -1.262 174.676 176.000 -0.103 0.000 0.982 39 Q CA -0.669 55.112 55.803 -0.036 0.000 0.734 39 Q CB 1.205 30.008 28.738 0.107 0.000 1.272 39 Q HN 0.566 nan 8.270 nan 0.000 0.461 40 R N 3.200 123.666 120.500 -0.056 0.000 2.582 40 R HA 0.282 4.618 4.340 -0.006 0.000 0.271 40 R C -2.269 174.019 176.300 -0.020 0.000 1.078 40 R CA -1.678 54.396 56.100 -0.044 0.000 1.127 40 R CB 0.207 30.506 30.300 -0.003 0.000 1.038 40 R HN 0.439 nan 8.270 nan 0.000 0.500 41 P HA -0.082 nan 4.420 nan 0.000 0.253 41 P C 0.130 177.432 177.300 0.003 0.000 1.170 41 P CA 1.190 64.287 63.100 -0.006 0.000 0.806 41 P CB 0.090 31.788 31.700 -0.003 0.000 0.775 42 G N 3.575 112.378 108.800 0.005 0.000 2.305 42 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.287 42 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.287 42 G C 0.911 175.819 174.900 0.013 0.000 1.036 42 G CA 0.061 45.166 45.100 0.008 0.000 0.887 42 G HN 0.556 nan 8.290 nan 0.000 0.505 43 R N -0.900 119.610 120.500 0.016 0.000 2.453 43 R HA 0.472 4.808 4.340 -0.006 0.000 0.233 43 R C 1.249 177.569 176.300 0.032 0.000 0.895 43 R CA 0.558 56.672 56.100 0.024 0.000 1.028 43 R CB 1.000 31.316 30.300 0.026 0.000 1.255 43 R HN 1.380 nan 8.270 nan 0.000 0.571 44 G N 0.778 109.598 108.800 0.034 0.000 2.343 44 G HA2 -0.022 3.934 3.960 -0.006 0.000 0.465 44 G HA3 -0.022 3.934 3.960 -0.006 0.000 0.465 44 G C -1.607 173.330 174.900 0.062 0.000 1.282 44 G CA -1.074 44.052 45.100 0.045 0.000 0.996 44 G HN -0.030 nan 8.290 nan 0.000 0.521 45 L N 0.165 121.435 121.223 0.078 0.000 2.334 45 L HA 0.790 5.126 4.340 -0.006 0.000 0.273 45 L C 0.139 177.093 176.870 0.139 0.000 1.013 45 L CA -0.769 54.133 54.840 0.105 0.000 0.816 45 L CB 2.060 44.181 42.059 0.103 0.000 1.278 45 L HN 0.674 nan 8.230 nan 0.000 0.431 46 E N 0.891 121.186 120.200 0.159 0.000 2.314 46 E HA 0.202 4.548 4.350 -0.006 0.000 0.272 46 E C -1.872 174.866 176.600 0.231 0.000 0.884 46 E CA -0.751 55.787 56.400 0.230 0.000 0.753 46 E CB 2.764 32.641 29.700 0.295 0.000 1.213 46 E HN 0.433 nan 8.360 nan 0.000 0.432 47 W N 4.770 126.147 121.300 0.128 0.000 2.338 47 W HA 0.348 5.004 4.660 -0.006 0.000 0.307 47 W C -0.283 176.304 176.519 0.113 0.000 1.167 47 W CA -0.236 57.179 57.345 0.116 0.000 1.208 47 W CB 0.400 29.966 29.460 0.177 0.000 1.228 47 W HN 0.628 nan 8.180 nan 0.000 0.499 48 I N 4.586 124.782 120.570 -0.622 0.000 2.499 48 I HA 0.362 4.528 4.170 -0.006 0.000 0.243 48 I C 1.421 176.925 176.117 -1.021 0.000 1.085 48 I CA 0.923 61.767 61.300 -0.759 0.000 1.422 48 I CB -0.481 37.177 38.000 -0.570 0.000 1.165 48 I HN 0.579 nan 8.210 nan 0.000 0.440 49 G N 0.413 108.495 108.800 -1.196 0.000 2.321 49 G HA2 0.538 4.495 3.960 -0.006 0.000 0.296 49 G HA3 0.538 4.495 3.960 -0.006 0.000 0.296 49 G C -1.745 173.022 174.900 -0.222 0.000 1.287 49 G CA -0.734 43.780 45.100 -0.976 0.000 0.846 49 G HN 0.288 nan 8.290 nan 0.000 0.508 50 R N -1.364 119.046 120.500 -0.150 0.000 2.734 50 R HA 0.862 5.198 4.340 -0.006 0.000 0.271 50 R C -1.640 174.488 176.300 -0.286 0.000 1.021 50 R CA -0.877 55.160 56.100 -0.106 0.000 0.893 50 R CB 1.354 31.534 30.300 -0.200 0.000 1.244 50 R HN 1.117 nan 8.270 nan 0.000 0.464 51 I N 0.660 121.074 120.570 -0.260 0.000 2.769 51 I HA 0.435 4.601 4.170 -0.006 0.000 0.298 51 I C -1.491 174.386 176.117 -0.400 0.000 1.128 51 I CA -0.885 60.236 61.300 -0.298 0.000 1.031 51 I CB 2.466 40.397 38.000 -0.114 0.000 1.235 51 I HN 0.897 nan 8.210 nan 0.000 0.423 52 D N 7.922 128.008 120.400 -0.524 0.000 2.412 52 D HA 0.405 5.041 4.640 -0.006 0.000 0.224 52 D C -2.089 174.086 176.300 -0.207 0.000 1.093 52 D CA -2.407 51.284 54.000 -0.515 0.000 0.850 52 D CB 1.924 42.312 40.800 -0.686 0.000 1.046 52 D HN 0.190 nan 8.370 nan 0.000 0.507 53 P HA -0.090 nan 4.420 nan 0.000 0.220 53 P C 0.895 178.155 177.300 -0.066 0.000 1.148 53 P CA 0.679 63.683 63.100 -0.160 0.000 0.803 53 P CB 0.302 31.693 31.700 -0.516 0.000 0.782 54 N N -0.608 118.070 118.700 -0.037 0.000 2.109 54 N HA -0.119 4.617 4.740 -0.006 0.000 0.188 54 N C 1.596 177.108 175.510 0.003 0.000 1.034 54 N CA 2.042 55.095 53.050 0.006 0.000 0.846 54 N CB -0.431 38.075 38.487 0.031 0.000 1.010 54 N HN 0.026 nan 8.380 nan 0.000 0.425 55 S N -2.390 113.298 115.700 -0.019 0.000 2.503 55 S HA 0.313 4.779 4.470 -0.006 0.000 0.215 55 S C 1.466 176.043 174.600 -0.038 0.000 1.003 55 S CA 0.531 58.718 58.200 -0.023 0.000 0.910 55 S CB 0.322 63.507 63.200 -0.025 0.000 0.790 55 S HN 0.555 nan 8.310 nan 0.000 0.514 56 G N 0.766 109.527 108.800 -0.065 0.000 2.176 56 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.253 56 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.253 56 G C 0.429 175.273 174.900 -0.094 0.000 0.979 56 G CA -0.177 44.889 45.100 -0.058 0.000 0.641 56 G HN 1.082 nan 8.290 nan 0.000 0.530 57 G N 0.068 108.779 108.800 -0.148 0.000 2.483 57 G HA2 0.648 4.604 3.960 -0.006 0.000 0.248 57 G HA3 0.648 4.604 3.960 -0.006 0.000 0.248 57 G C 0.332 175.085 174.900 -0.246 0.000 1.248 57 G CA 1.143 46.140 45.100 -0.171 0.000 0.838 57 G HN 1.451 nan 8.290 nan 0.000 0.566 58 T N -1.769 112.674 114.554 -0.186 0.000 2.906 58 T HA 0.726 5.072 4.350 -0.006 0.000 0.295 58 T C -0.866 173.711 174.700 -0.205 0.000 1.075 58 T CA -1.099 60.848 62.100 -0.256 0.000 1.005 58 T CB 2.534 71.271 68.868 -0.219 0.000 1.136 58 T HN 0.548 nan 8.240 nan 0.000 0.498 59 K N 0.767 120.986 120.400 -0.302 0.000 2.535 59 K HA 0.597 4.914 4.320 -0.006 0.000 0.250 59 K C -2.273 174.201 176.600 -0.209 0.000 0.948 59 K CA -0.683 55.565 56.287 -0.066 0.000 0.796 59 K CB 1.068 33.627 32.500 0.097 0.000 1.216 59 K HN 0.733 nan 8.250 nan 0.000 0.432 60 Y N 1.212 121.545 120.300 0.055 0.000 2.549 60 Y HA 0.441 4.988 4.550 -0.006 0.000 0.339 60 Y C 0.504 176.400 175.900 -0.007 0.000 1.053 60 Y CA -0.902 57.149 58.100 -0.081 0.000 1.105 60 Y CB 1.488 39.921 38.460 -0.045 0.000 1.258 60 Y HN 0.565 nan 8.280 nan 0.000 0.478 61 N N 1.658 120.368 118.700 0.017 0.000 2.430 61 N HA -0.017 4.719 4.740 -0.006 0.000 0.265 61 N C 0.825 176.483 175.510 0.247 0.000 1.100 61 N CA 0.198 53.394 53.050 0.243 0.000 0.961 61 N CB 1.203 39.871 38.487 0.302 0.000 1.075 61 N HN 0.772 nan 8.380 nan 0.000 0.478 62 E N 3.419 123.742 120.200 0.204 0.000 2.147 62 E HA -0.259 4.088 4.350 -0.006 0.000 0.199 62 E C 1.368 177.984 176.600 0.028 0.000 1.005 62 E CA 1.565 58.031 56.400 0.109 0.000 0.810 62 E CB 0.047 29.800 29.700 0.089 0.000 0.736 62 E HN 0.723 nan 8.360 nan 0.000 0.460 63 K N -1.193 119.194 120.400 -0.022 0.000 2.209 63 K HA -0.133 4.183 4.320 -0.006 0.000 0.204 63 K C 0.722 177.092 176.600 -0.385 0.000 1.048 63 K CA 1.227 57.363 56.287 -0.251 0.000 0.940 63 K CB -0.103 32.145 32.500 -0.420 0.000 0.729 63 K HN 0.178 nan 8.250 nan 0.000 0.451 64 F N 0.288 120.243 119.950 0.008 0.000 2.653 64 F HA 0.260 4.782 4.527 -0.007 0.000 0.304 64 F C 1.700 177.453 175.800 -0.078 0.000 1.092 64 F CA -0.267 57.724 58.000 -0.016 0.000 1.279 64 F CB 0.364 39.364 39.000 0.000 0.000 1.044 64 F HN -0.121 nan 8.300 nan 0.000 0.564 65 K N 0.264 120.677 120.400 0.021 0.000 2.103 65 K HA -0.131 4.185 4.320 -0.006 0.000 0.207 65 K C 1.764 178.234 176.600 -0.217 0.000 1.048 65 K CA 1.656 57.829 56.287 -0.191 0.000 0.930 65 K CB -0.033 32.382 32.500 -0.141 0.000 0.716 65 K HN 0.124 nan 8.250 nan 0.000 0.444 66 S N 0.067 115.698 115.700 -0.115 0.000 2.527 66 S HA -0.016 4.450 4.470 -0.006 0.000 0.222 66 S C 1.497 176.050 174.600 -0.079 0.000 0.985 66 S CA 0.618 58.756 58.200 -0.104 0.000 0.921 66 S CB 0.224 63.378 63.200 -0.076 0.000 0.772 66 S HN 0.260 nan 8.310 nan 0.000 0.529 67 K N 1.361 121.740 120.400 -0.036 0.000 2.276 67 K HA 0.373 4.689 4.320 -0.006 0.000 0.198 67 K C 0.345 176.922 176.600 -0.038 0.000 1.052 67 K CA 0.476 56.762 56.287 -0.001 0.000 0.984 67 K CB 0.261 32.828 32.500 0.110 0.000 0.836 67 K HN 0.220 nan 8.250 nan 0.000 0.490 68 A N 0.046 122.837 122.820 -0.048 0.000 2.374 68 A HA 0.652 4.969 4.320 -0.006 0.000 0.317 68 A C -1.116 176.413 177.584 -0.091 0.000 1.094 68 A CA -0.649 51.337 52.037 -0.084 0.000 0.765 68 A CB 1.739 20.702 19.000 -0.062 0.000 1.268 68 A HN 0.135 nan 8.150 nan 0.000 0.438 69 T N 2.287 116.797 114.554 -0.074 0.000 2.928 69 T HA 0.539 4.886 4.350 -0.006 0.000 0.296 69 T C -0.729 173.962 174.700 -0.015 0.000 1.000 69 T CA -0.220 61.877 62.100 -0.005 0.000 0.989 69 T CB 0.735 69.562 68.868 -0.067 0.000 1.005 69 T HN 0.484 nan 8.240 nan 0.000 0.442 70 L N 3.638 124.911 121.223 0.084 0.000 2.317 70 L HA 0.813 5.149 4.340 -0.006 0.000 0.281 70 L C 0.559 177.455 176.870 0.043 0.000 1.024 70 L CA -0.764 54.056 54.840 -0.032 0.000 0.810 70 L CB 1.671 43.668 42.059 -0.103 0.000 1.240 70 L HN 0.807 nan 8.230 nan 0.000 0.427 71 T N -0.342 114.270 114.554 0.096 0.000 2.816 71 T HA 0.794 5.140 4.350 -0.006 0.000 0.299 71 T C -0.601 174.272 174.700 0.289 0.000 1.230 71 T CA -0.775 61.413 62.100 0.146 0.000 1.007 71 T CB 2.060 70.984 68.868 0.094 0.000 1.289 71 T HN 0.488 nan 8.240 nan 0.000 0.508 72 V N -1.894 118.195 119.914 0.290 0.000 3.078 72 V HA 0.888 5.004 4.120 -0.006 0.000 0.311 72 V C -1.795 174.510 176.094 0.351 0.000 1.138 72 V CA -1.025 61.512 62.300 0.396 0.000 1.007 72 V CB 1.921 33.987 31.823 0.406 0.000 1.045 72 V HN 1.149 nan 8.190 nan 0.000 0.432 73 D N 0.851 121.461 120.400 0.349 0.000 2.440 73 D HA 0.434 5.070 4.640 -0.006 0.000 0.252 73 D C 0.753 177.141 176.300 0.147 0.000 1.180 73 D CA -0.492 53.645 54.000 0.229 0.000 0.894 73 D CB 1.875 42.829 40.800 0.256 0.000 1.111 73 D HN 0.610 nan 8.370 nan 0.000 0.544 74 K N 2.847 123.360 120.400 0.187 0.000 2.009 74 K HA -0.089 4.227 4.320 -0.006 0.000 0.210 74 K C -0.857 175.780 176.600 0.063 0.000 1.049 74 K CA 1.374 57.780 56.287 0.197 0.000 0.929 74 K CB -0.692 31.916 32.500 0.180 0.000 0.714 74 K HN 0.395 nan 8.250 nan 0.000 0.440 75 P HA -0.172 nan 4.420 nan 0.000 0.216 75 P C 1.186 178.454 177.300 -0.054 0.000 1.153 75 P CA 1.665 64.765 63.100 -0.000 0.000 0.858 75 P CB 0.037 31.743 31.700 0.010 0.000 0.789 76 S N -3.091 112.558 115.700 -0.086 0.000 2.556 76 S HA 0.142 4.608 4.470 -0.006 0.000 0.216 76 S C 0.669 175.082 174.600 -0.312 0.000 0.970 76 S CA 0.078 58.194 58.200 -0.141 0.000 0.912 76 S CB -0.865 62.288 63.200 -0.078 0.000 0.790 76 S HN -0.030 nan 8.310 nan 0.000 0.504 77 S N 0.938 116.334 115.700 -0.507 0.000 3.631 77 S HA -0.121 4.345 4.470 -0.006 0.000 0.366 77 S C -0.092 173.710 174.600 -1.330 0.000 0.993 77 S CA 0.933 58.417 58.200 -1.192 0.000 1.167 77 S CB -2.163 60.628 63.200 -0.682 0.000 0.909 77 S HN 0.785 nan 8.310 nan 0.000 0.478 78 T N 1.382 115.373 114.554 -0.938 0.000 2.861 78 T HA 0.727 5.073 4.350 -0.006 0.000 0.287 78 T C 0.049 174.586 174.700 -0.272 0.000 1.003 78 T CA 0.057 61.825 62.100 -0.553 0.000 0.977 78 T CB 1.898 70.501 68.868 -0.443 0.000 0.996 78 T HN 0.553 nan 8.240 nan 0.000 0.448 79 A N 2.760 125.530 122.820 -0.082 0.000 2.312 79 A HA 0.852 5.168 4.320 -0.006 0.000 0.328 79 A C -1.502 176.092 177.584 0.017 0.000 1.158 79 A CA -0.583 51.585 52.037 0.218 0.000 0.821 79 A CB 0.577 19.847 19.000 0.450 0.000 1.170 79 A HN 0.812 nan 8.150 nan 0.000 0.490 80 Y N -0.080 120.400 120.300 0.301 0.000 2.536 80 Y HA 0.673 5.220 4.550 -0.005 0.000 0.347 80 Y C -0.062 175.681 175.900 -0.262 0.000 1.000 80 Y CA -0.672 57.476 58.100 0.081 0.000 1.051 80 Y CB 2.477 40.943 38.460 0.011 0.000 1.259 80 Y HN 0.699 nan 8.280 nan 0.000 0.468 81 M N 2.973 122.342 119.600 -0.385 0.000 2.165 81 M HA 0.391 4.867 4.480 -0.006 0.000 0.283 81 M C -1.796 174.268 176.300 -0.393 0.000 0.978 81 M CA -0.706 54.174 55.300 -0.700 0.000 0.948 81 M CB 1.457 33.120 32.600 -1.561 0.000 1.599 81 M HN 0.748 nan 8.290 nan 0.000 0.450 82 Q N 4.602 124.243 119.800 -0.265 0.000 2.303 82 Q HA 0.642 4.979 4.340 -0.006 0.000 0.257 82 Q C -2.066 173.810 176.000 -0.207 0.000 0.941 82 Q CA -0.144 55.542 55.803 -0.195 0.000 0.931 82 Q CB 1.189 29.845 28.738 -0.138 0.000 1.215 82 Q HN 0.845 nan 8.270 nan 0.000 0.437 83 L N 2.979 124.079 121.223 -0.206 0.000 2.329 83 L HA 0.684 5.020 4.340 -0.006 0.000 0.279 83 L C -0.327 176.472 176.870 -0.119 0.000 1.014 83 L CA -0.749 53.981 54.840 -0.182 0.000 0.814 83 L CB 1.926 43.830 42.059 -0.258 0.000 1.257 83 L HN 0.819 nan 8.230 nan 0.000 0.424 84 S N -0.317 115.332 115.700 -0.085 0.000 2.634 84 S HA 0.529 4.995 4.470 -0.006 0.000 0.296 84 S C 0.021 174.595 174.600 -0.043 0.000 1.104 84 S CA -0.704 57.457 58.200 -0.064 0.000 0.920 84 S CB 1.776 64.937 63.200 -0.066 0.000 1.111 84 S HN 0.571 nan 8.310 nan 0.000 0.493 85 S N 0.350 116.028 115.700 -0.038 0.000 3.477 85 S HA -0.131 4.335 4.470 -0.006 0.000 0.371 85 S C 0.268 174.859 174.600 -0.015 0.000 0.965 85 S CA 0.308 58.492 58.200 -0.027 0.000 1.239 85 S CB -2.011 61.173 63.200 -0.028 0.000 0.918 85 S HN 0.642 nan 8.310 nan 0.000 0.498 86 L N 1.324 122.539 121.223 -0.013 0.000 2.485 86 L HA 0.282 4.618 4.340 -0.006 0.000 0.275 86 L C 1.255 178.132 176.870 0.011 0.000 1.207 86 L CA 0.433 55.276 54.840 0.005 0.000 0.855 86 L CB 0.196 42.257 42.059 0.003 0.000 1.114 86 L HN 0.572 nan 8.230 nan 0.000 0.485 87 T N -2.627 111.943 114.554 0.027 0.000 2.858 87 T HA 0.266 4.612 4.350 -0.006 0.000 0.285 87 T C 0.980 175.701 174.700 0.036 0.000 1.052 87 T CA -0.141 61.973 62.100 0.023 0.000 1.009 87 T CB 1.494 70.374 68.868 0.020 0.000 1.241 87 T HN 0.585 nan 8.240 nan 0.000 0.542 88 S N -0.381 115.335 115.700 0.028 0.000 2.400 88 S HA -0.175 4.291 4.470 -0.006 0.000 0.232 88 S C 1.593 176.220 174.600 0.044 0.000 1.025 88 S CA 1.487 59.706 58.200 0.031 0.000 0.993 88 S CB -0.884 62.329 63.200 0.022 0.000 0.808 88 S HN 0.844 nan 8.310 nan 0.000 0.478 89 E N 0.903 121.131 120.200 0.048 0.000 2.516 89 E HA -0.101 4.245 4.350 -0.006 0.000 0.199 89 E C 0.444 177.104 176.600 0.101 0.000 1.069 89 E CA 0.680 57.117 56.400 0.061 0.000 0.876 89 E CB -0.055 29.674 29.700 0.049 0.000 0.843 89 E HN 0.534 nan 8.360 nan 0.000 0.530 90 D N -0.220 120.249 120.400 0.115 0.000 2.360 90 D HA 0.032 4.668 4.640 -0.006 0.000 0.210 90 D C -0.105 176.317 176.300 0.203 0.000 1.047 90 D CA 0.173 54.288 54.000 0.191 0.000 0.854 90 D CB 0.453 41.353 40.800 0.166 0.000 0.936 90 D HN -0.071 nan 8.370 nan 0.000 0.514 91 S N 0.739 116.508 115.700 0.114 0.000 2.516 91 S HA 0.482 4.948 4.470 -0.006 0.000 0.282 91 S C 0.310 174.924 174.600 0.024 0.000 1.286 91 S CA -0.194 58.057 58.200 0.086 0.000 1.066 91 S CB 1.061 64.290 63.200 0.047 0.000 0.884 91 S HN 0.366 nan 8.310 nan 0.000 0.491 92 A N 3.110 125.917 122.820 -0.021 0.000 2.415 92 A HA 0.570 4.886 4.320 -0.006 0.000 0.294 92 A C -1.570 175.853 177.584 -0.268 0.000 1.019 92 A CA -0.712 51.197 52.037 -0.214 0.000 0.603 92 A CB 0.513 19.246 19.000 -0.446 0.000 1.382 92 A HN 0.531 nan 8.150 nan 0.000 0.483 93 V N 0.923 120.624 119.914 -0.354 0.000 2.394 93 V HA 0.522 4.638 4.120 -0.006 0.000 0.282 93 V C -1.255 174.515 176.094 -0.539 0.000 1.031 93 V CA -0.124 61.969 62.300 -0.346 0.000 0.881 93 V CB 0.787 32.402 31.823 -0.346 0.000 0.982 93 V HN 0.651 nan 8.190 nan 0.000 0.451 94 Y N 4.327 124.493 120.300 -0.223 0.000 2.341 94 Y HA 0.647 5.194 4.550 -0.006 0.000 0.337 94 Y C -0.377 175.452 175.900 -0.119 0.000 1.014 94 Y CA -0.514 57.539 58.100 -0.079 0.000 1.111 94 Y CB 1.431 39.929 38.460 0.064 0.000 1.194 94 Y HN 0.530 nan 8.280 nan 0.000 0.462 95 Y N 1.403 121.874 120.300 0.286 0.000 2.509 95 Y HA 0.603 5.149 4.550 -0.006 0.000 0.341 95 Y C 0.009 175.846 175.900 -0.105 0.000 1.038 95 Y CA -1.499 56.691 58.100 0.150 0.000 1.089 95 Y CB 1.467 40.076 38.460 0.248 0.000 1.241 95 Y HN 0.704 nan 8.280 nan 0.000 0.468 96 c N 0.512 118.978 118.600 -0.224 0.000 2.435 96 c HA 1.027 5.593 4.570 -0.006 0.000 0.333 96 c C -0.267 173.565 174.090 -0.430 0.000 1.202 96 c CA -0.846 55.006 56.329 -0.795 0.000 1.830 96 c CB 0.358 42.124 42.510 -1.240 0.000 2.326 96 c HN 1.037 nan 8.230 nan 0.000 0.507 97 A N 2.752 125.315 122.820 -0.428 0.000 2.520 97 A HA 0.791 5.107 4.320 -0.006 0.000 0.298 97 A C -0.718 176.829 177.584 -0.062 0.000 1.051 97 A CA -0.562 51.254 52.037 -0.368 0.000 0.690 97 A CB 1.113 19.585 19.000 -0.880 0.000 1.281 97 A HN 1.029 nan 8.150 nan 0.000 0.402 98 R N 1.541 122.040 120.500 -0.001 0.000 2.308 98 R HA 0.357 4.693 4.340 -0.006 0.000 0.305 98 R C -1.026 175.403 176.300 0.216 0.000 1.053 98 R CA -0.301 55.851 56.100 0.087 0.000 0.957 98 R CB 0.418 30.663 30.300 -0.090 0.000 1.022 98 R HN 0.752 nan 8.270 nan 0.000 0.461 99 Y N 2.415 122.803 120.300 0.146 0.000 2.314 99 Y HA 0.022 4.568 4.550 -0.006 0.000 0.334 99 Y C 0.124 176.058 175.900 0.056 0.000 1.266 99 Y CA -0.543 57.607 58.100 0.084 0.000 1.391 99 Y CB 0.619 39.127 38.460 0.079 0.000 1.306 99 Y HN 0.680 nan 8.280 nan 0.000 0.558 100 D N 1.616 121.830 120.400 -0.309 0.000 2.399 100 D HA -0.059 4.577 4.640 -0.006 0.000 0.241 100 D C 0.720 176.816 176.300 -0.340 0.000 1.133 100 D CA 0.182 54.031 54.000 -0.252 0.000 0.890 100 D CB 0.394 40.975 40.800 -0.365 0.000 1.201 100 D HN 0.565 nan 8.370 nan 0.000 0.432 101 Y N 2.427 122.537 120.300 -0.318 0.000 2.207 101 Y HA -0.201 4.346 4.550 -0.006 0.000 0.287 101 Y C 0.591 176.002 175.900 -0.816 0.000 1.156 101 Y CA 1.599 59.255 58.100 -0.740 0.000 1.182 101 Y CB -0.038 37.967 38.460 -0.759 0.000 0.979 101 Y HN 0.551 nan 8.280 nan 0.000 0.521 102 Y N -0.596 119.482 120.300 -0.370 0.000 2.555 102 Y HA 0.333 4.879 4.550 -0.006 0.000 0.259 102 Y C 1.614 177.182 175.900 -0.553 0.000 1.179 102 Y CA -0.115 57.731 58.100 -0.422 0.000 1.230 102 Y CB 0.393 38.722 38.460 -0.218 0.000 1.146 102 Y HN 0.136 nan 8.280 nan 0.000 0.526 103 G N -0.307 108.026 108.800 -0.779 0.000 2.179 103 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.257 103 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.257 103 G C 1.245 175.771 174.900 -0.624 0.000 1.010 103 G CA 0.782 45.205 45.100 -1.128 0.000 0.736 103 G HN 0.378 nan 8.290 nan 0.000 0.513 104 S N -0.668 114.791 115.700 -0.402 0.000 2.428 104 S HA 0.261 4.727 4.470 -0.006 0.000 0.230 104 S C 1.401 175.886 174.600 -0.192 0.000 1.014 104 S CA 1.222 59.292 58.200 -0.217 0.000 0.957 104 S CB 0.036 63.161 63.200 -0.124 0.000 0.784 104 S HN 1.674 nan 8.310 nan 0.000 0.499 105 S N -0.981 114.551 115.700 -0.279 0.000 2.618 105 S HA 0.645 5.111 4.470 -0.006 0.000 0.277 105 S C -0.209 174.231 174.600 -0.265 0.000 1.138 105 S CA -0.794 57.310 58.200 -0.159 0.000 0.844 105 S CB 0.794 63.939 63.200 -0.091 0.000 1.127 105 S HN 0.087 nan 8.310 nan 0.000 0.474 106 Y N 0.187 120.304 120.300 -0.305 0.000 2.205 106 Y HA 0.395 4.940 4.550 -0.007 0.000 0.292 106 Y C 0.380 175.927 175.900 -0.588 0.000 1.119 106 Y CA 0.670 58.437 58.100 -0.555 0.000 1.117 106 Y CB 0.098 37.758 38.460 -1.332 0.000 1.037 106 Y HN 0.653 nan 8.280 nan 0.000 0.510 107 F N 0.580 120.600 119.950 0.117 0.000 2.366 107 F HA 0.309 4.832 4.527 -0.007 0.000 0.357 107 F C 0.340 176.132 175.800 -0.013 0.000 1.107 107 F CA -1.460 56.475 58.000 -0.107 0.000 1.208 107 F CB 0.291 39.078 39.000 -0.356 0.000 1.464 107 F HN -0.045 nan 8.300 nan 0.000 0.501 108 D N 0.515 120.942 120.400 0.046 0.000 2.149 108 D HA -0.097 4.540 4.640 -0.006 0.000 0.201 108 D C -0.173 175.923 176.300 -0.341 0.000 0.972 108 D CA 1.806 55.733 54.000 -0.122 0.000 0.835 108 D CB 0.032 40.755 40.800 -0.128 0.000 0.966 108 D HN 0.289 nan 8.370 nan 0.000 0.476 109 Y N -1.627 118.709 120.300 0.061 0.000 2.442 109 Y HA 0.389 4.935 4.550 -0.007 0.000 0.344 109 Y C -0.846 175.092 175.900 0.063 0.000 0.976 109 Y CA -1.208 56.959 58.100 0.111 0.000 1.040 109 Y CB 1.396 39.845 38.460 -0.018 0.000 1.228 109 Y HN -0.245 nan 8.280 nan 0.000 0.451 110 W N 1.103 122.473 121.300 0.117 0.000 2.689 110 W HA 0.712 5.368 4.660 -0.006 0.000 0.340 110 W C 0.399 176.962 176.519 0.073 0.000 1.060 110 W CA -1.174 56.197 57.345 0.043 0.000 1.218 110 W CB 1.424 30.834 29.460 -0.083 0.000 1.410 110 W HN 0.690 nan 8.180 nan 0.000 0.528 111 G N 1.115 110.091 108.800 0.293 0.000 2.616 111 G HA2 0.210 4.167 3.960 -0.006 0.000 0.268 111 G HA3 0.210 4.167 3.960 -0.006 0.000 0.268 111 G C 0.628 175.726 174.900 0.330 0.000 1.213 111 G CA -0.396 44.842 45.100 0.230 0.000 0.926 111 G HN 0.544 nan 8.290 nan 0.000 0.523 112 Q N -0.229 119.715 119.800 0.239 0.000 2.435 112 Q HA 0.239 4.575 4.340 -0.006 0.000 0.207 112 Q C 0.819 176.978 176.000 0.265 0.000 0.956 112 Q CA 1.026 56.972 55.803 0.238 0.000 0.917 112 Q CB -0.246 28.575 28.738 0.138 0.000 0.997 112 Q HN 1.769 nan 8.270 nan 0.000 0.497 113 G N 0.190 109.119 108.800 0.215 0.000 2.692 113 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.686 113 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.686 113 G C -0.936 173.944 174.900 -0.034 0.000 1.243 113 G CA -0.245 44.806 45.100 -0.080 0.000 0.782 113 G HN 0.201 nan 8.290 nan 0.000 0.625 114 T N 1.883 116.414 114.554 -0.038 0.000 2.840 114 T HA 0.631 4.977 4.350 -0.006 0.000 0.287 114 T C 0.287 175.015 174.700 0.047 0.000 0.991 114 T CA -0.120 62.006 62.100 0.044 0.000 0.964 114 T CB 1.523 70.460 68.868 0.116 0.000 0.954 114 T HN 0.780 nan 8.240 nan 0.000 0.438 115 T N 3.237 117.808 114.554 0.028 0.000 2.794 115 T HA 0.441 4.787 4.350 -0.006 0.000 0.296 115 T C 0.001 174.748 174.700 0.079 0.000 0.949 115 T CA -0.365 61.754 62.100 0.032 0.000 1.101 115 T CB 0.519 69.391 68.868 0.007 0.000 0.905 115 T HN 0.317 nan 8.240 nan 0.000 0.516 116 V N 4.387 124.379 119.914 0.131 0.000 2.444 116 V HA 0.426 4.543 4.120 -0.006 0.000 0.294 116 V C 0.134 176.288 176.094 0.099 0.000 1.022 116 V CA -0.758 61.621 62.300 0.132 0.000 0.850 116 V CB 1.861 33.809 31.823 0.209 0.000 0.992 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 T N 4.471 119.059 114.554 0.056 0.000 2.791 117 T HA 0.501 4.847 4.350 -0.006 0.000 0.288 117 T C -0.274 174.444 174.700 0.029 0.000 0.999 117 T CA -0.382 61.741 62.100 0.038 0.000 0.952 117 T CB 1.528 70.407 68.868 0.020 0.000 0.938 117 T HN 0.316 nan 8.240 nan 0.000 0.444 118 V N 4.117 124.050 119.914 0.032 0.000 2.407 118 V HA 0.349 4.465 4.120 -0.006 0.000 0.278 118 V C 0.849 176.948 176.094 0.009 0.000 1.037 118 V CA -0.940 61.372 62.300 0.020 0.000 0.900 118 V CB 1.168 33.008 31.823 0.028 0.000 0.983 118 V HN 1.087 nan 8.190 nan 0.000 0.459 119 S N 4.212 119.910 115.700 -0.003 0.000 2.560 119 S HA 0.226 4.692 4.470 -0.006 0.000 0.284 119 S C 0.230 174.824 174.600 -0.009 0.000 1.327 119 S CA -0.587 57.605 58.200 -0.012 0.000 1.055 119 S CB 0.421 63.606 63.200 -0.024 0.000 0.868 119 S HN 0.706 nan 8.310 nan 0.000 0.506 120 S N 2.344 118.038 115.700 -0.010 0.000 2.585 120 S HA 0.338 4.804 4.470 -0.006 0.000 0.277 120 S C -0.331 174.265 174.600 -0.007 0.000 1.241 120 S CA -0.914 57.283 58.200 -0.004 0.000 1.041 120 S CB 0.514 63.714 63.200 0.001 0.000 0.987 120 S HN 0.764 nan 8.310 nan 0.000 0.512 121 D N 1.309 121.709 120.400 0.000 0.000 2.382 121 D HA 0.205 4.841 4.640 -0.006 0.000 0.240 121 D C 0.249 176.556 176.300 0.012 0.000 1.146 121 D CA -0.012 53.990 54.000 0.004 0.000 0.897 121 D CB 0.418 41.223 40.800 0.008 0.000 1.197 121 D HN 0.364 nan 8.370 nan 0.000 0.432 122 I N 1.386 121.967 120.570 0.018 0.000 2.496 122 I HA 0.030 4.196 4.170 -0.006 0.000 0.285 122 I C 0.762 176.897 176.117 0.029 0.000 1.080 122 I CA 0.055 61.371 61.300 0.026 0.000 1.404 122 I CB 0.427 38.452 38.000 0.041 0.000 1.403 122 I HN 0.047 nan 8.210 nan 0.000 0.539 123 E N 6.361 126.582 120.200 0.036 0.000 2.151 123 E HA 0.389 4.735 4.350 -0.006 0.000 0.275 123 E C -1.249 175.383 176.600 0.054 0.000 0.936 123 E CA -0.913 55.515 56.400 0.047 0.000 0.777 123 E CB 1.927 31.655 29.700 0.047 0.000 1.108 123 E HN 0.255 nan 8.360 nan 0.000 0.401 124 L N 3.319 124.578 121.223 0.060 0.000 2.264 124 L HA 0.187 4.523 4.340 -0.006 0.000 0.287 124 L C 0.202 177.125 176.870 0.089 0.000 1.039 124 L CA -0.376 54.502 54.840 0.063 0.000 0.829 124 L CB 0.849 42.928 42.059 0.033 0.000 1.211 124 L HN 0.479 nan 8.230 nan 0.000 0.427 125 T N 0.903 115.512 114.554 0.093 0.000 2.728 125 T HA 0.420 4.766 4.350 -0.006 0.000 0.296 125 T C -0.131 174.641 174.700 0.120 0.000 0.940 125 T CA -0.678 61.481 62.100 0.098 0.000 1.013 125 T CB 0.911 69.830 68.868 0.084 0.000 0.912 125 T HN 0.547 nan 8.240 nan 0.000 0.484 126 Q N 2.595 122.474 119.800 0.131 0.000 2.307 126 Q HA 0.484 4.821 4.340 -0.006 0.000 0.262 126 Q C -1.121 174.964 176.000 0.141 0.000 0.961 126 Q CA -0.564 55.337 55.803 0.163 0.000 0.882 126 Q CB 1.267 30.116 28.738 0.184 0.000 1.264 126 Q HN 0.799 nan 8.270 nan 0.000 0.446 127 T N 5.755 120.397 114.554 0.147 0.000 2.861 127 T HA 0.567 4.913 4.350 -0.006 0.000 0.287 127 T C -2.605 172.154 174.700 0.098 0.000 1.003 127 T CA -1.153 61.010 62.100 0.106 0.000 0.977 127 T CB 1.790 70.711 68.868 0.087 0.000 0.996 127 T HN 0.505 nan 8.240 nan 0.000 0.448 128 P HA 0.407 nan 4.420 nan 0.000 0.285 128 P C 0.621 177.958 177.300 0.061 0.000 1.285 128 P CA -0.723 62.412 63.100 0.058 0.000 0.854 128 P CB 1.483 33.206 31.700 0.038 0.000 1.180 129 L N 0.410 121.665 121.223 0.053 0.000 2.093 129 L HA 0.059 4.395 4.340 -0.006 0.000 0.208 129 L C 0.984 177.879 176.870 0.042 0.000 1.085 129 L CA 1.844 56.713 54.840 0.049 0.000 0.755 129 L CB -0.429 41.657 42.059 0.045 0.000 0.904 129 L HN 0.428 nan 8.230 nan 0.000 0.435 130 S N -0.898 114.825 115.700 0.038 0.000 2.521 130 S HA 0.582 5.048 4.470 -0.006 0.000 0.295 130 S C -1.260 173.358 174.600 0.030 0.000 1.098 130 S CA -0.679 57.541 58.200 0.034 0.000 0.999 130 S CB 1.234 64.452 63.200 0.029 0.000 1.034 130 S HN 0.077 nan 8.310 nan 0.000 0.483 131 L N 6.394 127.636 121.223 0.031 0.000 2.492 131 L HA 0.607 4.943 4.340 -0.006 0.000 0.258 131 L C -2.896 173.985 176.870 0.018 0.000 1.028 131 L CA -1.535 53.316 54.840 0.018 0.000 0.900 131 L CB 1.622 43.685 42.059 0.007 0.000 1.191 131 L HN 0.403 nan 8.230 nan 0.000 0.459 132 P HA 0.490 nan 4.420 nan 0.000 0.286 132 P C -1.205 176.097 177.300 0.003 0.000 1.269 132 P CA -0.210 62.898 63.100 0.013 0.000 0.787 132 P CB 1.484 33.191 31.700 0.012 0.000 0.920 133 V N -0.000 119.915 119.914 0.003 0.000 3.159 133 V HA 0.678 4.794 4.120 -0.006 0.000 0.308 133 V C -0.488 175.603 176.094 -0.005 0.000 1.190 133 V CA -0.847 61.448 62.300 -0.008 0.000 1.037 133 V CB 2.124 33.936 31.823 -0.019 0.000 1.060 133 V HN 0.274 nan 8.190 nan 0.000 0.437 134 S N 2.891 118.585 115.700 -0.011 0.000 2.578 134 S HA 0.661 5.127 4.470 -0.006 0.000 0.283 134 S C -0.327 174.265 174.600 -0.013 0.000 1.195 134 S CA -0.585 57.609 58.200 -0.009 0.000 1.050 134 S CB 1.102 64.296 63.200 -0.011 0.000 1.012 134 S HN 0.675 nan 8.310 nan 0.000 0.511 135 L N 2.482 123.700 121.223 -0.008 0.000 2.559 135 L HA 0.172 4.508 4.340 -0.006 0.000 0.282 135 L C 1.710 178.568 176.870 -0.019 0.000 1.232 135 L CA 1.537 56.371 54.840 -0.011 0.000 0.885 135 L CB -0.983 41.073 42.059 -0.004 0.000 1.131 135 L HN 1.125 nan 8.230 nan 0.000 0.498 136 G N 2.366 111.149 108.800 -0.029 0.000 2.241 136 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.244 136 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.244 136 G C 0.338 175.211 174.900 -0.046 0.000 0.998 136 G CA 0.103 45.181 45.100 -0.036 0.000 0.621 136 G HN 0.554 nan 8.290 nan 0.000 0.519 137 D N 0.640 121.013 120.400 -0.045 0.000 2.360 137 D HA 0.456 5.092 4.640 -0.006 0.000 0.242 137 D C 0.597 176.853 176.300 -0.074 0.000 1.184 137 D CA 0.106 54.076 54.000 -0.051 0.000 0.930 137 D CB 0.503 41.278 40.800 -0.042 0.000 1.161 137 D HN 0.262 nan 8.370 nan 0.000 0.447 138 Q N 0.049 119.803 119.800 -0.077 0.000 2.222 138 Q HA 0.600 4.936 4.340 -0.006 0.000 0.252 138 Q C -1.426 174.510 176.000 -0.106 0.000 0.926 138 Q CA -0.675 55.068 55.803 -0.100 0.000 0.899 138 Q CB 1.658 30.344 28.738 -0.086 0.000 1.250 138 Q HN 0.475 nan 8.270 nan 0.000 0.441 139 A N 2.116 124.850 122.820 -0.143 0.000 2.401 139 A HA 0.674 4.991 4.320 -0.006 0.000 0.310 139 A C -1.161 176.319 177.584 -0.173 0.000 1.075 139 A CA -0.489 51.458 52.037 -0.149 0.000 0.746 139 A CB 2.020 20.913 19.000 -0.177 0.000 1.277 139 A HN 0.574 nan 8.150 nan 0.000 0.425 140 S N 0.965 116.577 115.700 -0.146 0.000 2.571 140 S HA 0.733 5.199 4.470 -0.006 0.000 0.284 140 S C -1.131 173.393 174.600 -0.126 0.000 1.128 140 S CA -0.429 57.686 58.200 -0.142 0.000 0.970 140 S CB 0.357 63.506 63.200 -0.086 0.000 1.039 140 S HN 0.539 nan 8.310 nan 0.000 0.485 141 I N 2.835 123.306 120.570 -0.165 0.000 2.545 141 I HA 0.440 4.606 4.170 -0.006 0.000 0.292 141 I C -0.076 176.092 176.117 0.084 0.000 1.040 141 I CA -0.675 60.584 61.300 -0.068 0.000 1.068 141 I CB 2.255 40.168 38.000 -0.146 0.000 1.251 141 I HN 0.534 nan 8.210 nan 0.000 0.424 142 S N 4.542 120.362 115.700 0.200 0.000 2.525 142 S HA 0.574 5.040 4.470 -0.006 0.000 0.290 142 S C -1.044 173.785 174.600 0.382 0.000 1.152 142 S CA -0.386 57.977 58.200 0.272 0.000 1.072 142 S CB 1.366 64.661 63.200 0.158 0.000 1.027 142 S HN 0.764 nan 8.310 nan 0.000 0.500 143 c N 6.189 125.031 118.600 0.403 0.000 2.522 143 c HA 0.652 5.218 4.570 -0.006 0.000 0.344 143 c C -0.867 173.397 174.090 0.289 0.000 1.104 143 c CA -0.547 55.956 56.329 0.291 0.000 1.317 143 c CB -0.368 42.217 42.510 0.124 0.000 1.896 143 c HN 1.042 nan 8.230 nan 0.000 0.443 144 R N 3.750 124.368 120.500 0.197 0.000 2.599 144 R HA 0.699 5.035 4.340 -0.006 0.000 0.295 144 R C -0.304 176.080 176.300 0.141 0.000 0.963 144 R CA -0.220 55.980 56.100 0.167 0.000 0.883 144 R CB 2.210 32.571 30.300 0.103 0.000 1.171 144 R HN 0.809 nan 8.270 nan 0.000 0.450 145 S N -0.177 115.614 115.700 0.152 0.000 2.593 145 S HA 0.164 4.630 4.470 -0.006 0.000 0.297 145 S C 0.962 175.609 174.600 0.079 0.000 1.112 145 S CA -0.735 57.535 58.200 0.115 0.000 1.043 145 S CB 1.847 65.133 63.200 0.144 0.000 1.054 145 S HN 0.663 nan 8.310 nan 0.000 0.516 146 S N 0.586 116.322 115.700 0.059 0.000 2.522 146 S HA 0.110 4.576 4.470 -0.006 0.000 0.227 146 S C 0.400 175.017 174.600 0.029 0.000 0.986 146 S CA 0.046 58.270 58.200 0.039 0.000 0.929 146 S CB -0.524 62.695 63.200 0.031 0.000 0.769 146 S HN 0.794 nan 8.310 nan 0.000 0.529 147 Q N 0.275 120.098 119.800 0.040 0.000 2.462 147 Q HA 0.456 4.793 4.340 -0.006 0.000 0.285 147 Q C -1.256 174.785 176.000 0.068 0.000 1.035 147 Q CA -0.567 55.248 55.803 0.021 0.000 0.799 147 Q CB 2.077 30.799 28.738 -0.028 0.000 1.452 147 Q HN 0.199 nan 8.270 nan 0.000 0.404 148 S N 0.908 116.644 115.700 0.060 0.000 2.552 148 S HA 0.071 4.537 4.470 -0.006 0.000 0.289 148 S C 0.837 175.577 174.600 0.233 0.000 1.304 148 S CA -0.213 58.062 58.200 0.125 0.000 1.063 148 S CB 0.211 63.466 63.200 0.091 0.000 0.848 148 S HN 0.484 nan 8.310 nan 0.000 0.499 149 I N 5.313 126.040 120.570 0.263 0.000 3.812 149 I HA 0.134 4.300 4.170 -0.006 0.000 0.320 149 I C 0.346 176.577 176.117 0.189 0.000 1.276 149 I CA 0.284 61.720 61.300 0.227 0.000 1.164 149 I CB -1.015 37.059 38.000 0.123 0.000 1.009 149 I HN 0.304 nan 8.210 nan 0.000 0.431 150 V N 2.676 122.724 119.914 0.223 0.000 2.555 150 V HA 0.050 4.166 4.120 -0.006 0.000 0.286 150 V C 0.617 176.839 176.094 0.213 0.000 1.044 150 V CA -0.251 62.146 62.300 0.163 0.000 1.026 150 V CB 0.870 32.769 31.823 0.126 0.000 0.981 150 V HN 0.314 nan 8.190 nan 0.000 0.480 151 H N 3.297 122.396 119.070 0.048 0.000 2.483 151 H HA 0.184 4.736 4.556 -0.007 0.000 0.338 151 H C 1.369 176.754 175.328 0.095 0.000 1.152 151 H CA 0.215 56.307 56.048 0.073 0.000 1.264 151 H CB 2.034 31.858 29.762 0.104 0.000 1.510 151 H HN 0.762 nan 8.280 nan 0.000 0.530 152 S N 2.674 118.314 115.700 -0.101 0.000 2.440 152 S HA -0.243 4.223 4.470 -0.006 0.000 0.238 152 S C 1.258 175.963 174.600 0.175 0.000 1.010 152 S CA 1.367 59.585 58.200 0.029 0.000 0.972 152 S CB -0.307 62.859 63.200 -0.056 0.000 0.774 152 S HN 0.795 nan 8.310 nan 0.000 0.501 153 N N 1.345 120.296 118.700 0.418 0.000 2.461 153 N HA 0.228 4.964 4.740 -0.006 0.000 0.188 153 N C 1.292 176.882 175.510 0.133 0.000 1.134 153 N CA 0.905 54.107 53.050 0.254 0.000 0.878 153 N CB -0.500 38.127 38.487 0.234 0.000 0.972 153 N HN 0.638 nan 8.380 nan 0.000 0.456 154 G N -0.866 108.008 108.800 0.122 0.000 2.254 154 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.225 154 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.225 154 G C -0.267 174.621 174.900 -0.021 0.000 1.003 154 G CA -0.047 45.081 45.100 0.046 0.000 0.622 154 G HN 0.550 nan 8.290 nan 0.000 0.507 155 N N 0.375 119.015 118.700 -0.100 0.000 2.463 155 N HA 0.577 5.313 4.740 -0.006 0.000 0.270 155 N C -0.562 174.725 175.510 -0.372 0.000 1.205 155 N CA 0.487 53.338 53.050 -0.331 0.000 0.974 155 N CB 0.954 39.032 38.487 -0.680 0.000 1.197 155 N HN 0.077 nan 8.380 nan 0.000 0.504 156 T N 1.782 116.090 114.554 -0.410 0.000 2.934 156 T HA 0.194 4.541 4.350 -0.006 0.000 0.328 156 T C -0.904 173.587 174.700 -0.349 0.000 1.068 156 T CA -0.377 61.574 62.100 -0.248 0.000 1.018 156 T CB -0.191 68.660 68.868 -0.029 0.000 1.009 156 T HN 0.335 nan 8.240 nan 0.000 0.471 157 Y N 3.267 123.486 120.300 -0.135 0.000 2.724 157 Y HA 0.282 4.828 4.550 -0.006 0.000 0.354 157 Y C 0.449 176.188 175.900 -0.270 0.000 1.270 157 Y CA -0.847 57.145 58.100 -0.180 0.000 1.902 157 Y CB -0.066 38.254 38.460 -0.233 0.000 1.981 157 Y HN 0.347 nan 8.280 nan 0.000 0.428 158 L N 2.732 123.826 121.223 -0.216 0.000 2.296 158 L HA 0.493 4.829 4.340 -0.006 0.000 0.286 158 L C -0.467 176.265 176.870 -0.230 0.000 1.023 158 L CA -0.233 54.358 54.840 -0.414 0.000 0.812 158 L CB 1.146 42.673 42.059 -0.886 0.000 1.223 158 L HN 0.489 nan 8.230 nan 0.000 0.421 159 E N 3.781 123.871 120.200 -0.183 0.000 2.359 159 E HA 0.435 4.781 4.350 -0.006 0.000 0.266 159 E C -1.841 174.665 176.600 -0.157 0.000 0.920 159 E CA -0.552 55.826 56.400 -0.037 0.000 0.788 159 E CB 2.025 31.823 29.700 0.163 0.000 1.279 159 E HN 0.487 nan 8.360 nan 0.000 0.438 160 W N 0.804 122.094 121.300 -0.017 0.000 2.739 160 W HA 0.434 5.090 4.660 -0.006 0.000 0.331 160 W C -1.151 175.292 176.519 -0.126 0.000 1.049 160 W CA -0.416 56.975 57.345 0.076 0.000 1.234 160 W CB 1.152 30.671 29.460 0.098 0.000 1.404 160 W HN 0.423 nan 8.180 nan 0.000 0.477 161 Y N 2.906 123.457 120.300 0.418 0.000 2.524 161 Y HA 0.664 5.210 4.550 -0.006 0.000 0.344 161 Y C -0.609 175.411 175.900 0.201 0.000 1.012 161 Y CA -1.354 56.893 58.100 0.246 0.000 1.068 161 Y CB 1.897 40.477 38.460 0.200 0.000 1.249 161 Y HN 0.183 nan 8.280 nan 0.000 0.468 162 L N 2.823 124.128 121.223 0.136 0.000 2.356 162 L HA 0.517 4.853 4.340 -0.006 0.000 0.277 162 L C -1.065 175.774 176.870 -0.052 0.000 0.996 162 L CA -0.589 54.142 54.840 -0.182 0.000 0.822 162 L CB 1.902 43.717 42.059 -0.407 0.000 1.256 162 L HN 0.719 nan 8.230 nan 0.000 0.413 163 Q N 4.428 124.201 119.800 -0.045 0.000 2.425 163 Q HA 0.380 4.716 4.340 -0.006 0.000 0.254 163 Q C -0.931 175.051 176.000 -0.031 0.000 1.032 163 Q CA -0.566 55.246 55.803 0.015 0.000 0.798 163 Q CB 0.850 29.656 28.738 0.113 0.000 1.210 163 Q HN 0.642 nan 8.270 nan 0.000 0.491 164 K N 3.861 124.244 120.400 -0.028 0.000 2.258 164 K HA 0.251 4.567 4.320 -0.006 0.000 0.264 164 K C -2.388 174.212 176.600 0.000 0.000 1.007 164 K CA -1.660 54.617 56.287 -0.016 0.000 0.941 164 K CB 0.351 32.850 32.500 -0.003 0.000 0.966 164 K HN 0.422 nan 8.250 nan 0.000 0.480 165 P HA -0.086 nan 4.420 nan 0.000 0.260 165 P C 0.375 177.680 177.300 0.008 0.000 1.185 165 P CA 1.041 64.147 63.100 0.010 0.000 0.763 165 P CB 0.320 32.028 31.700 0.014 0.000 0.776 166 G N 1.961 110.764 108.800 0.005 0.000 2.162 166 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.260 166 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.260 166 G C 0.026 174.925 174.900 -0.001 0.000 0.976 166 G CA -0.164 44.937 45.100 0.002 0.000 0.655 166 G HN 0.567 nan 8.290 nan 0.000 0.533 167 Q N -0.327 119.472 119.800 -0.001 0.000 2.495 167 Q HA 0.683 5.019 4.340 -0.006 0.000 0.283 167 Q C 0.327 176.321 176.000 -0.010 0.000 1.097 167 Q CA -0.288 55.513 55.803 -0.004 0.000 0.836 167 Q CB 1.739 30.479 28.738 0.002 0.000 1.426 167 Q HN 0.545 nan 8.270 nan 0.000 0.459 168 S N -0.124 115.567 115.700 -0.015 0.000 2.652 168 S HA 0.538 5.004 4.470 -0.006 0.000 0.270 168 S C -2.432 172.159 174.600 -0.015 0.000 1.243 168 S CA -1.162 57.019 58.200 -0.031 0.000 0.999 168 S CB 0.524 63.700 63.200 -0.039 0.000 0.973 168 S HN 0.246 nan 8.310 nan 0.000 0.544 169 P HA 0.259 nan 4.420 nan 0.000 0.270 169 P C -0.862 176.490 177.300 0.086 0.000 1.223 169 P CA -0.396 62.721 63.100 0.029 0.000 0.785 169 P CB 0.301 31.967 31.700 -0.057 0.000 0.923 170 K N 1.052 121.554 120.400 0.169 0.000 2.498 170 K HA 0.514 4.831 4.320 -0.006 0.000 0.254 170 K C -1.343 175.328 176.600 0.118 0.000 0.933 170 K CA -1.131 55.239 56.287 0.138 0.000 0.806 170 K CB 1.273 33.811 32.500 0.064 0.000 1.301 170 K HN 0.158 nan 8.250 nan 0.000 0.432 171 L N 3.974 125.159 121.223 -0.062 0.000 2.410 171 L HA 0.158 4.494 4.340 -0.006 0.000 0.273 171 L C 0.034 176.753 176.870 -0.252 0.000 1.152 171 L CA 0.208 54.745 54.840 -0.504 0.000 0.855 171 L CB 0.265 41.872 42.059 -0.754 0.000 1.129 171 L HN 0.930 nan 8.230 nan 0.000 0.463 172 L N 4.854 125.915 121.223 -0.270 0.000 2.519 172 L HA 0.325 4.661 4.340 -0.006 0.000 0.194 172 L C -0.042 176.838 176.870 0.016 0.000 1.072 172 L CA -0.039 54.726 54.840 -0.125 0.000 0.845 172 L CB 0.179 42.119 42.059 -0.198 0.000 1.138 172 L HN 0.424 nan 8.230 nan 0.000 0.487 173 I N -0.010 120.585 120.570 0.042 0.000 2.582 173 I HA 0.294 4.460 4.170 -0.006 0.000 0.292 173 I C -1.114 175.093 176.117 0.151 0.000 1.066 173 I CA -0.587 60.797 61.300 0.139 0.000 1.053 173 I CB 1.837 39.971 38.000 0.223 0.000 1.241 173 I HN 0.034 nan 8.210 nan 0.000 0.421 174 Y N 2.676 122.994 120.300 0.030 0.000 2.570 174 Y HA 0.554 5.101 4.550 -0.006 0.000 0.345 174 Y C 0.249 176.169 175.900 0.033 0.000 1.014 174 Y CA -1.740 56.366 58.100 0.010 0.000 1.063 174 Y CB 1.085 39.544 38.460 -0.002 0.000 1.272 174 Y HN 0.569 nan 8.280 nan 0.000 0.477 175 K N 2.354 122.791 120.400 0.060 0.000 3.278 175 K HA -0.239 4.078 4.320 -0.006 0.000 0.270 175 K C 0.261 176.797 176.600 -0.108 0.000 0.955 175 K CA 0.899 57.139 56.287 -0.078 0.000 0.723 175 K CB -1.371 31.073 32.500 -0.093 0.000 1.382 175 K HN 0.886 nan 8.250 nan 0.000 0.461 176 V N -3.417 116.468 119.914 -0.047 0.000 0.489 176 V HA -0.467 3.649 4.120 -0.006 0.000 0.092 176 V C 1.106 177.257 176.094 0.095 0.000 2.367 176 V CA 2.599 64.931 62.300 0.054 0.000 3.630 176 V CB -1.413 30.481 31.823 0.118 0.000 0.914 176 V HN 0.828 nan 8.190 nan 0.000 0.957 177 S N -1.506 114.185 115.700 -0.014 0.000 2.847 177 S HA 0.292 4.758 4.470 -0.006 0.000 0.254 177 S C 0.039 174.577 174.600 -0.104 0.000 1.039 177 S CA -0.117 58.073 58.200 -0.017 0.000 1.113 177 S CB 0.142 63.343 63.200 0.002 0.000 1.092 177 S HN 0.681 nan 8.310 nan 0.000 0.620 178 N N 2.292 120.822 118.700 -0.284 0.000 2.455 178 N HA 0.358 5.095 4.740 -0.006 0.000 0.280 178 N C -0.653 174.715 175.510 -0.238 0.000 1.055 178 N CA -0.335 52.456 53.050 -0.431 0.000 0.961 178 N CB 1.233 39.093 38.487 -1.046 0.000 1.121 178 N HN 0.197 nan 8.380 nan 0.000 0.476 179 R N 1.170 121.667 120.500 -0.004 0.000 2.390 179 R HA 0.229 4.565 4.340 -0.006 0.000 0.291 179 R C -0.054 176.458 176.300 0.353 0.000 1.070 179 R CA -0.292 55.899 56.100 0.152 0.000 1.014 179 R CB 0.321 30.687 30.300 0.110 0.000 1.007 179 R HN 0.397 nan 8.270 nan 0.000 0.466 180 F N 1.166 121.230 119.950 0.190 0.000 2.352 180 F HA 0.249 4.772 4.527 -0.006 0.000 0.304 180 F C 0.333 176.176 175.800 0.071 0.000 1.215 180 F CA -0.674 57.416 58.000 0.150 0.000 1.121 180 F CB 0.676 39.702 39.000 0.044 0.000 1.329 180 F HN 0.611 nan 8.300 nan 0.000 0.528 181 S N 0.768 116.002 115.700 -0.778 0.000 2.562 181 S HA 0.422 4.888 4.470 -0.006 0.000 0.281 181 S C 0.873 175.340 174.600 -0.222 0.000 1.333 181 S CA -0.094 57.816 58.200 -0.483 0.000 1.052 181 S CB 0.521 63.347 63.200 -0.622 0.000 0.884 181 S HN 1.666 nan 8.310 nan 0.000 0.506 182 G N 1.011 109.750 108.800 -0.102 0.000 2.304 182 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.252 182 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.252 182 G C 0.139 175.053 174.900 0.023 0.000 1.014 182 G CA -0.039 45.044 45.100 -0.028 0.000 0.619 182 G HN 1.204 nan 8.290 nan 0.000 0.525 183 V N 3.430 123.365 119.914 0.036 0.000 2.493 183 V HA 0.315 4.431 4.120 -0.006 0.000 0.292 183 V C -0.952 175.220 176.094 0.129 0.000 1.016 183 V CA -0.586 61.749 62.300 0.059 0.000 1.097 183 V CB 0.638 32.486 31.823 0.043 0.000 0.947 183 V HN 0.254 nan 8.190 nan 0.000 0.479 184 P HA 0.072 nan 4.420 nan 0.000 0.268 184 P C 0.294 177.735 177.300 0.236 0.000 1.208 184 P CA -0.163 63.078 63.100 0.235 0.000 0.777 184 P CB 0.397 32.285 31.700 0.314 0.000 0.875 185 D N 1.255 121.730 120.400 0.125 0.000 2.350 185 D HA -0.164 4.472 4.640 -0.006 0.000 0.216 185 D C 1.454 177.786 176.300 0.054 0.000 0.968 185 D CA 0.460 54.511 54.000 0.086 0.000 0.894 185 D CB -0.479 40.347 40.800 0.043 0.000 0.909 185 D HN 0.412 nan 8.370 nan 0.000 0.520 186 R N 0.230 120.740 120.500 0.015 0.000 2.237 186 R HA -0.016 4.320 4.340 -0.006 0.000 0.219 186 R C -0.323 175.837 176.300 -0.233 0.000 1.080 186 R CA 0.308 56.323 56.100 -0.143 0.000 0.995 186 R CB -0.447 29.702 30.300 -0.250 0.000 0.875 186 R HN 0.103 nan 8.270 nan 0.000 0.462 187 F N 1.922 121.860 119.950 -0.020 0.000 2.410 187 F HA 0.311 4.834 4.527 -0.006 0.000 0.349 187 F C 0.140 175.908 175.800 -0.053 0.000 1.117 187 F CA -0.436 57.538 58.000 -0.043 0.000 1.104 187 F CB 1.791 40.790 39.000 -0.002 0.000 1.122 187 F HN 0.062 nan 8.300 nan 0.000 0.483 188 S N 1.457 117.200 115.700 0.071 0.000 2.540 188 S HA 0.881 5.347 4.470 -0.006 0.000 0.275 188 S C -0.650 173.929 174.600 -0.035 0.000 1.123 188 S CA -0.905 57.307 58.200 0.020 0.000 0.907 188 S CB 1.635 64.832 63.200 -0.005 0.000 1.081 188 S HN 0.894 nan 8.310 nan 0.000 0.476 189 G N 0.709 109.512 108.800 0.005 0.000 2.448 189 G HA2 0.757 4.714 3.960 -0.006 0.000 0.324 189 G HA3 0.757 4.714 3.960 -0.006 0.000 0.324 189 G C -0.583 174.376 174.900 0.099 0.000 1.203 189 G CA -0.539 44.586 45.100 0.042 0.000 0.954 189 G HN 1.533 nan 8.290 nan 0.000 0.480 190 S N -0.659 115.139 115.700 0.164 0.000 2.656 190 S HA 0.963 5.429 4.470 -0.006 0.000 0.273 190 S C -0.053 174.695 174.600 0.245 0.000 1.168 190 S CA 0.029 58.321 58.200 0.153 0.000 0.817 190 S CB 1.668 64.911 63.200 0.071 0.000 1.146 190 S HN 2.605 nan 8.310 nan 0.000 0.475 191 G N -0.083 108.800 108.800 0.139 0.000 2.371 191 G HA2 0.468 4.424 3.960 -0.006 0.000 0.663 191 G HA3 0.468 4.424 3.960 -0.006 0.000 0.663 191 G C -0.615 174.239 174.900 -0.077 0.000 1.311 191 G CA 0.123 45.213 45.100 -0.017 0.000 0.985 191 G HN 2.402 nan 8.290 nan 0.000 0.566 192 S N -1.548 113.870 115.700 -0.470 0.000 2.595 192 S HA 0.892 5.358 4.470 -0.006 0.000 0.270 192 S C 1.205 175.561 174.600 -0.407 0.000 1.145 192 S CA 0.693 58.747 58.200 -0.243 0.000 0.825 192 S CB 1.237 64.396 63.200 -0.069 0.000 1.107 192 S HN 3.032 nan 8.310 nan 0.000 0.461 193 G N 1.788 110.553 108.800 -0.059 0.000 3.099 193 G HA2 -0.393 3.563 3.960 -0.006 0.000 0.331 193 G HA3 -0.393 3.563 3.960 -0.006 0.000 0.331 193 G C 0.896 175.821 174.900 0.041 0.000 1.216 193 G CA 1.947 47.048 45.100 0.001 0.000 0.977 193 G HN 2.307 nan 8.290 nan 0.000 0.600 194 T N -2.269 112.210 114.554 -0.123 0.000 3.043 194 T HA 0.466 4.813 4.350 -0.006 0.000 0.272 194 T C -0.083 174.531 174.700 -0.143 0.000 0.990 194 T CA 0.854 62.950 62.100 -0.007 0.000 0.897 194 T CB 0.656 69.535 68.868 0.020 0.000 1.111 194 T HN 0.532 nan 8.240 nan 0.000 0.529 195 D N 0.889 120.942 120.400 -0.579 0.000 2.696 195 D HA 0.514 5.151 4.640 -0.006 0.000 0.251 195 D C -1.404 174.435 176.300 -0.769 0.000 1.188 195 D CA -0.284 53.460 54.000 -0.427 0.000 0.876 195 D CB 1.844 42.515 40.800 -0.215 0.000 1.334 195 D HN 0.200 nan 8.370 nan 0.000 0.540 196 F N 0.024 120.052 119.950 0.130 0.000 2.613 196 F HA 0.525 5.049 4.527 -0.006 0.000 0.314 196 F C 0.307 176.279 175.800 0.287 0.000 1.075 196 F CA -0.588 57.536 58.000 0.205 0.000 0.945 196 F CB 2.453 41.598 39.000 0.241 0.000 1.310 196 F HN -0.061 nan 8.300 nan 0.000 0.467 197 T N 2.282 117.113 114.554 0.461 0.000 2.933 197 T HA 0.563 4.909 4.350 -0.006 0.000 0.305 197 T C -1.872 172.827 174.700 -0.002 0.000 1.092 197 T CA -0.488 61.755 62.100 0.239 0.000 1.008 197 T CB 2.045 70.966 68.868 0.088 0.000 1.102 197 T HN 0.498 nan 8.240 nan 0.000 0.469 198 L N 2.810 123.774 121.223 -0.432 0.000 2.341 198 L HA 0.717 5.053 4.340 -0.006 0.000 0.278 198 L C -0.952 175.656 176.870 -0.436 0.000 1.005 198 L CA -0.239 54.135 54.840 -0.777 0.000 0.818 198 L CB 1.026 42.057 42.059 -1.712 0.000 1.259 198 L HN 0.516 nan 8.230 nan 0.000 0.418 199 K N 6.067 126.294 120.400 -0.289 0.000 2.324 199 K HA 0.636 4.952 4.320 -0.006 0.000 0.253 199 K C -1.361 175.095 176.600 -0.240 0.000 0.932 199 K CA -0.514 55.639 56.287 -0.224 0.000 0.799 199 K CB 2.274 34.686 32.500 -0.148 0.000 1.154 199 K HN 0.532 nan 8.250 nan 0.000 0.425 200 I N 2.341 122.737 120.570 -0.290 0.000 2.411 200 I HA 0.047 4.213 4.170 -0.006 0.000 0.284 200 I C 1.320 177.263 176.117 -0.290 0.000 1.012 200 I CA -0.403 60.649 61.300 -0.414 0.000 1.119 200 I CB 1.788 39.503 38.000 -0.476 0.000 1.261 200 I HN 0.758 nan 8.210 nan 0.000 0.448 201 S N 5.332 120.876 115.700 -0.259 0.000 2.368 201 S HA -0.126 4.340 4.470 -0.006 0.000 0.225 201 S C 1.114 175.626 174.600 -0.147 0.000 1.030 201 S CA 0.809 58.907 58.200 -0.170 0.000 0.999 201 S CB 0.032 63.152 63.200 -0.134 0.000 0.844 201 S HN 0.745 nan 8.310 nan 0.000 0.459 202 R N 0.731 121.130 120.500 -0.169 0.000 2.713 202 R HA 0.425 4.761 4.340 -0.006 0.000 0.282 202 R C -1.725 174.498 176.300 -0.129 0.000 1.472 202 R CA -0.409 55.619 56.100 -0.121 0.000 1.060 202 R CB 1.421 31.668 30.300 -0.088 0.000 1.237 202 R HN 0.168 nan 8.270 nan 0.000 0.484 203 V N 4.112 123.958 119.914 -0.114 0.000 2.557 203 V HA 0.015 4.132 4.120 -0.006 0.000 0.301 203 V C 0.487 176.558 176.094 -0.039 0.000 1.026 203 V CA 0.789 63.039 62.300 -0.084 0.000 1.137 203 V CB 0.781 32.569 31.823 -0.058 0.000 0.917 203 V HN 0.726 nan 8.190 nan 0.000 0.484 204 E N 2.611 122.803 120.200 -0.013 0.000 2.320 204 E HA 0.595 4.941 4.350 -0.006 0.000 0.264 204 E C 0.970 177.596 176.600 0.042 0.000 0.923 204 E CA -0.348 56.061 56.400 0.014 0.000 0.796 204 E CB 1.935 31.648 29.700 0.022 0.000 1.262 204 E HN 0.591 nan 8.360 nan 0.000 0.428 205 A N 1.205 124.048 122.820 0.039 0.000 1.917 205 A HA -0.265 4.052 4.320 -0.006 0.000 0.219 205 A C 1.841 179.463 177.584 0.064 0.000 1.182 205 A CA 2.083 54.147 52.037 0.046 0.000 0.633 205 A CB -0.464 18.557 19.000 0.035 0.000 0.819 205 A HN 0.777 nan 8.150 nan 0.000 0.448 206 E N -0.498 119.746 120.200 0.073 0.000 2.409 206 E HA -0.183 4.164 4.350 -0.006 0.000 0.198 206 E C 0.520 177.200 176.600 0.133 0.000 1.024 206 E CA 0.945 57.398 56.400 0.089 0.000 0.861 206 E CB -0.068 29.685 29.700 0.089 0.000 0.788 206 E HN 0.558 nan 8.360 nan 0.000 0.521 207 D N 0.106 120.607 120.400 0.168 0.000 2.323 207 D HA 0.006 4.642 4.640 -0.006 0.000 0.209 207 D C 0.448 176.906 176.300 0.263 0.000 0.973 207 D CA 0.262 54.431 54.000 0.282 0.000 0.874 207 D CB 0.082 41.034 40.800 0.254 0.000 0.930 207 D HN 0.226 nan 8.370 nan 0.000 0.521 208 L N 0.387 121.705 121.223 0.158 0.000 2.456 208 L HA 0.391 4.727 4.340 -0.006 0.000 0.272 208 L C 1.313 178.227 176.870 0.074 0.000 1.189 208 L CA 0.257 55.176 54.840 0.132 0.000 0.846 208 L CB 0.558 42.668 42.059 0.084 0.000 1.111 208 L HN 0.094 nan 8.230 nan 0.000 0.475 209 G N 1.893 110.735 108.800 0.070 0.000 2.332 209 G HA2 0.167 4.123 3.960 -0.006 0.000 0.265 209 G HA3 0.167 4.123 3.960 -0.006 0.000 0.265 209 G C -1.708 173.179 174.900 -0.022 0.000 1.329 209 G CA -0.807 44.286 45.100 -0.011 0.000 0.949 209 G HN 0.347 nan 8.290 nan 0.000 0.476 210 V N 0.993 120.847 119.914 -0.100 0.000 2.384 210 V HA 0.581 4.697 4.120 -0.006 0.000 0.287 210 V C -0.864 175.081 176.094 -0.249 0.000 1.020 210 V CA -0.604 61.616 62.300 -0.134 0.000 0.850 210 V CB 0.855 32.578 31.823 -0.166 0.000 0.987 210 V HN 0.557 nan 8.190 nan 0.000 0.436 211 Y N 4.080 124.325 120.300 -0.091 0.000 2.334 211 Y HA 0.625 5.171 4.550 -0.006 0.000 0.328 211 Y C -0.390 175.501 175.900 -0.014 0.000 1.130 211 Y CA -0.320 57.832 58.100 0.086 0.000 1.163 211 Y CB 1.304 39.883 38.460 0.198 0.000 1.207 211 Y HN 0.533 nan 8.280 nan 0.000 0.471 212 Y N 1.294 121.894 120.300 0.500 0.000 2.442 212 Y HA 0.473 5.020 4.550 -0.006 0.000 0.344 212 Y C -0.146 175.969 175.900 0.359 0.000 0.976 212 Y CA -1.499 56.846 58.100 0.408 0.000 1.040 212 Y CB 1.324 39.993 38.460 0.349 0.000 1.228 212 Y HN 0.754 nan 8.280 nan 0.000 0.451 213 c N 1.608 120.314 118.600 0.177 0.000 2.382 213 c HA 0.862 5.429 4.570 -0.006 0.000 0.363 213 c C -0.654 173.442 174.090 0.010 0.000 1.213 213 c CA -1.086 54.996 56.329 -0.411 0.000 2.363 213 c CB 0.371 42.235 42.510 -1.076 0.000 2.397 213 c HN 0.797 nan 8.230 nan 0.000 0.573 214 F N 2.125 121.890 119.950 -0.309 0.000 2.608 214 F HA 0.600 5.123 4.527 -0.007 0.000 0.309 214 F C -1.164 174.422 175.800 -0.356 0.000 1.103 214 F CA -0.476 57.298 58.000 -0.376 0.000 0.954 214 F CB 1.761 40.471 39.000 -0.484 0.000 1.267 214 F HN 0.839 nan 8.300 nan 0.000 0.444 215 Q N 3.390 122.431 119.800 -1.264 0.000 2.331 215 Q HA 0.650 4.986 4.340 -0.006 0.000 0.267 215 Q C -0.615 174.607 176.000 -1.295 0.000 1.006 215 Q CA -0.655 54.574 55.803 -0.957 0.000 0.818 215 Q CB 1.744 30.205 28.738 -0.463 0.000 1.276 215 Q HN 0.902 nan 8.270 nan 0.000 0.450 216 G N 1.449 109.696 108.800 -0.921 0.000 3.936 216 G HA2 0.207 4.163 3.960 -0.006 0.000 0.296 216 G HA3 0.207 4.163 3.960 -0.006 0.000 0.296 216 G C 0.106 174.581 174.900 -0.708 0.000 1.121 216 G CA -0.239 44.241 45.100 -1.034 0.000 0.899 216 G HN 0.582 nan 8.290 nan 0.000 0.542 217 S N -0.234 115.296 115.700 -0.283 0.000 2.475 217 S HA 0.159 4.625 4.470 -0.006 0.000 0.224 217 S C 0.225 174.646 174.600 -0.298 0.000 1.042 217 S CA 0.295 58.389 58.200 -0.177 0.000 0.935 217 S CB 0.145 63.191 63.200 -0.257 0.000 0.801 217 S HN 0.585 nan 8.310 nan 0.000 0.509 218 H N 0.150 119.383 119.070 0.271 0.000 2.782 218 H HA 0.463 5.015 4.556 -0.007 0.000 0.347 218 H C -0.590 174.776 175.328 0.063 0.000 1.038 218 H CA -0.961 55.188 56.048 0.169 0.000 1.255 218 H CB 1.375 31.172 29.762 0.059 0.000 1.623 218 H HN 0.061 nan 8.280 nan 0.000 0.525 219 V N 1.803 121.690 119.914 -0.045 0.000 2.715 219 V HA 0.307 4.423 4.120 -0.006 0.000 0.299 219 V C -1.983 174.018 176.094 -0.154 0.000 1.054 219 V CA -1.410 60.669 62.300 -0.367 0.000 1.077 219 V CB 0.269 31.857 31.823 -0.391 0.000 0.972 219 V HN 0.636 nan 8.190 nan 0.000 0.484 220 P HA 0.332 nan 4.420 nan 0.000 0.279 220 P C -1.154 176.035 177.300 -0.185 0.000 1.239 220 P CA -0.337 62.611 63.100 -0.254 0.000 0.789 220 P CB 0.457 32.090 31.700 -0.112 0.000 0.933 221 Y N 0.873 121.147 120.300 -0.042 0.000 2.511 221 Y HA 0.311 4.857 4.550 -0.006 0.000 0.332 221 Y C 1.603 177.438 175.900 -0.107 0.000 1.177 221 Y CA 0.002 58.006 58.100 -0.160 0.000 1.422 221 Y CB -0.056 38.346 38.460 -0.097 0.000 1.271 221 Y HN 0.357 nan 8.280 nan 0.000 0.550 222 T N -0.184 114.298 114.554 -0.121 0.000 2.906 222 T HA 0.781 5.128 4.350 -0.006 0.000 0.295 222 T C -1.008 173.630 174.700 -0.102 0.000 1.075 222 T CA -0.955 61.139 62.100 -0.010 0.000 1.005 222 T CB 1.398 70.283 68.868 0.028 0.000 1.136 222 T HN 0.207 nan 8.240 nan 0.000 0.498 223 F N 0.118 120.151 119.950 0.138 0.000 2.523 223 F HA 0.717 5.240 4.527 -0.007 0.000 0.329 223 F C 1.230 177.105 175.800 0.126 0.000 1.061 223 F CA -0.552 57.545 58.000 0.163 0.000 0.967 223 F CB 1.551 40.609 39.000 0.096 0.000 1.218 223 F HN 1.006 nan 8.300 nan 0.000 0.480 224 G N -0.113 108.908 108.800 0.367 0.000 2.562 224 G HA2 0.390 4.346 3.960 -0.006 0.000 0.275 224 G HA3 0.390 4.346 3.960 -0.006 0.000 0.275 224 G C 0.950 176.058 174.900 0.346 0.000 1.196 224 G CA -0.277 44.983 45.100 0.267 0.000 0.908 224 G HN 0.919 nan 8.290 nan 0.000 0.524 225 G N -1.233 107.711 108.800 0.240 0.000 2.509 225 G HA2 0.437 4.393 3.960 -0.006 0.000 0.218 225 G HA3 0.437 4.393 3.960 -0.006 0.000 0.218 225 G C 0.998 176.018 174.900 0.199 0.000 1.124 225 G CA 1.047 46.278 45.100 0.219 0.000 0.776 225 G HN 2.005 nan 8.290 nan 0.000 0.547 226 G N -2.384 106.481 108.800 0.109 0.000 2.650 226 G HA2 0.247 4.203 3.960 -0.006 0.000 0.686 226 G HA3 0.247 4.203 3.960 -0.006 0.000 0.686 226 G C -0.694 174.170 174.900 -0.060 0.000 1.205 226 G CA -0.356 44.612 45.100 -0.220 0.000 0.781 226 G HN 0.650 nan 8.290 nan 0.000 0.648 227 T N 1.388 115.909 114.554 -0.056 0.000 2.949 227 T HA 0.479 4.825 4.350 -0.006 0.000 0.300 227 T C -0.010 174.738 174.700 0.081 0.000 0.988 227 T CA -0.633 61.503 62.100 0.060 0.000 0.993 227 T CB 1.550 70.498 68.868 0.134 0.000 0.984 227 T HN 0.709 nan 8.240 nan 0.000 0.442 228 K N 3.861 124.295 120.400 0.056 0.000 2.267 228 K HA 0.411 4.727 4.320 -0.006 0.000 0.282 228 K C -0.628 176.031 176.600 0.099 0.000 1.078 228 K CA -0.736 55.592 56.287 0.069 0.000 0.903 228 K CB 0.361 32.884 32.500 0.038 0.000 1.111 228 K HN 0.345 nan 8.250 nan 0.000 0.475 229 L N 5.924 127.245 121.223 0.164 0.000 2.278 229 L HA 0.222 4.558 4.340 -0.006 0.000 0.287 229 L C -0.661 176.272 176.870 0.106 0.000 1.072 229 L CA 0.496 55.424 54.840 0.147 0.000 0.819 229 L CB 0.508 42.721 42.059 0.257 0.000 1.176 229 L HN 0.724 nan 8.230 nan 0.000 0.435 230 E N 5.046 125.285 120.200 0.066 0.000 2.393 230 E HA 0.496 4.842 4.350 -0.006 0.000 0.273 230 E C -0.829 175.791 176.600 0.035 0.000 0.918 230 E CA -1.018 55.412 56.400 0.049 0.000 0.773 230 E CB 1.960 31.683 29.700 0.040 0.000 1.275 230 E HN 0.570 nan 8.360 nan 0.000 0.451 231 I N -1.607 118.981 120.570 0.029 0.000 2.532 231 I HA 0.363 4.529 4.170 -0.006 0.000 0.292 231 I C -0.304 175.821 176.117 0.014 0.000 1.014 231 I CA -0.947 60.365 61.300 0.019 0.000 1.340 231 I CB 0.909 38.919 38.000 0.018 0.000 1.422 231 I HN 0.369 nan 8.210 nan 0.000 0.528 232 K N 5.795 126.200 120.400 0.009 0.000 2.187 232 K HA 0.284 4.600 4.320 -0.006 0.000 0.242 232 K C 0.109 176.713 176.600 0.006 0.000 1.179 232 K CA -0.349 55.942 56.287 0.007 0.000 1.097 232 K CB 0.306 32.808 32.500 0.003 0.000 1.634 232 K HN 0.577 nan 8.250 nan 0.000 0.335 233 R N 0.000 120.505 120.500 0.008 0.000 2.786 233 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 233 R CA 0.000 56.105 56.100 0.008 0.000 0.921 233 R CB 0.000 30.306 30.300 0.009 0.000 0.687 233 R HN 0.000 nan 8.270 nan 0.000 0.535