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 2xqx_1_B DATA FIRST_RESID 803 DATA SEQUENCE SNIVPGATVI DSTFPKTEGG EGIEGXLNGT ITSLSDKWSS AQLSGSVDIR DATA SEQUENCE LTKPRTVVRW VXDHAGAGGE SVNDGLXNTK DFDLYYKDAD GEWKLAKEVR DATA SEQUENCE GNKAHVTDIT LDKPITAQDW RLNVVTSDNG TPWKAIRIYN WKXYEK 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.666 174.600 0.110 0.000 1.055 803 S CA 0.000 58.297 58.200 0.162 0.000 1.107 803 S CB 0.000 63.350 63.200 0.250 0.000 0.593 804 N N 2.635 121.319 118.700 -0.028 0.000 2.438 804 N HA 0.209 4.949 4.740 -0.000 0.000 0.267 804 N C 1.134 176.475 175.510 -0.282 0.000 1.222 804 N CA 0.307 53.089 53.050 -0.447 0.000 0.930 804 N CB 0.485 38.766 38.487 -0.343 0.000 1.083 804 N HN 0.644 nan 8.380 nan 0.000 0.476 805 I N 1.655 122.029 120.570 -0.327 0.000 3.684 805 I HA 0.015 4.185 4.170 -0.000 0.000 0.304 805 I C 0.865 176.834 176.117 -0.248 0.000 1.278 805 I CA -0.055 61.112 61.300 -0.223 0.000 1.272 805 I CB 0.261 38.143 38.000 -0.197 0.000 1.029 805 I HN 0.271 nan 8.210 nan 0.000 0.458 806 V N 1.542 121.266 119.914 -0.316 0.000 2.407 806 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 806 V C -1.296 174.650 176.094 -0.246 0.000 1.041 806 V CA 0.803 62.891 62.300 -0.353 0.000 1.040 806 V CB -1.623 29.916 31.823 -0.473 0.000 0.671 806 V HN 0.364 nan 8.190 nan 0.000 0.455 807 P HA 0.251 nan 4.420 nan 0.000 0.265 807 P C 0.816 178.053 177.300 -0.105 0.000 1.193 807 P CA 1.896 64.921 63.100 -0.124 0.000 0.765 807 P CB 0.393 32.041 31.700 -0.088 0.000 0.823 808 G N 1.480 110.226 108.800 -0.090 0.000 2.213 808 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.236 808 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.236 808 G C 0.476 175.330 174.900 -0.077 0.000 0.991 808 G CA -0.023 45.034 45.100 -0.071 0.000 0.629 808 G HN 0.836 nan 8.290 nan 0.000 0.517 809 A N 0.517 123.270 122.820 -0.110 0.000 2.466 809 A HA 0.632 4.952 4.320 -0.000 0.000 0.238 809 A C 0.933 178.464 177.584 -0.088 0.000 1.074 809 A CA 1.578 53.548 52.037 -0.111 0.000 0.774 809 A CB 0.158 19.046 19.000 -0.187 0.000 1.015 809 A HN 1.886 nan 8.150 nan 0.000 0.498 810 T N -1.215 113.303 114.554 -0.060 0.000 2.918 810 T HA 0.570 4.919 4.350 -0.000 0.000 0.286 810 T C -0.409 174.269 174.700 -0.036 0.000 1.026 810 T CA -0.775 61.298 62.100 -0.045 0.000 1.031 810 T CB 1.177 70.030 68.868 -0.024 0.000 1.046 810 T HN 0.592 nan 8.240 nan 0.000 0.479 811 V N 4.130 124.019 119.914 -0.041 0.000 2.455 811 V HA 0.220 4.340 4.120 -0.000 0.000 0.273 811 V C 1.464 177.560 176.094 0.004 0.000 1.045 811 V CA -0.344 61.939 62.300 -0.028 0.000 0.976 811 V CB 0.084 31.869 31.823 -0.064 0.000 0.993 811 V HN 0.941 nan 8.190 nan 0.000 0.475 812 I N -0.368 120.224 120.570 0.037 0.000 3.708 812 I HA 0.517 4.687 4.170 -0.000 0.000 0.302 812 I C 0.368 176.515 176.117 0.051 0.000 1.255 812 I CA 0.473 61.804 61.300 0.052 0.000 1.362 812 I CB 0.658 38.709 38.000 0.085 0.000 1.100 812 I HN 0.552 nan 8.210 nan 0.000 0.434 813 D N 0.519 120.946 120.400 0.045 0.000 2.694 813 D HA 0.526 5.166 4.640 -0.000 0.000 0.260 813 D C -1.387 174.929 176.300 0.026 0.000 1.250 813 D CA 0.228 54.246 54.000 0.030 0.000 0.763 813 D CB 2.348 43.162 40.800 0.023 0.000 1.311 813 D HN 0.298 nan 8.370 nan 0.000 0.420 814 S N -1.262 114.461 115.700 0.040 0.000 2.615 814 S HA 0.509 4.979 4.470 -0.000 0.000 0.268 814 S C -0.466 174.180 174.600 0.077 0.000 1.146 814 S CA -0.292 57.969 58.200 0.102 0.000 0.818 814 S CB 1.075 64.388 63.200 0.188 0.000 1.111 814 S HN 0.511 nan 8.310 nan 0.000 0.465 815 T N -0.524 114.053 114.554 0.039 0.000 3.258 815 T HA 0.524 4.873 4.350 -0.000 0.000 0.259 815 T C -0.730 173.778 174.700 -0.320 0.000 0.963 815 T CA -0.352 61.658 62.100 -0.148 0.000 0.919 815 T CB -1.240 67.490 68.868 -0.229 0.000 1.110 815 T HN 0.427 nan 8.240 nan 0.000 0.550 816 F N 1.238 121.219 119.950 0.052 0.000 2.508 816 F HA 0.586 5.112 4.527 -0.000 0.000 0.325 816 F C -2.264 173.569 175.800 0.055 0.000 1.090 816 F CA -2.859 55.191 58.000 0.084 0.000 0.945 816 F CB 1.039 40.132 39.000 0.155 0.000 1.156 816 F HN -0.032 nan 8.300 nan 0.000 0.463 817 P HA 0.012 nan 4.420 nan 0.000 0.264 817 P C -1.054 176.331 177.300 0.142 0.000 1.183 817 P CA -0.172 63.011 63.100 0.138 0.000 0.763 817 P CB 0.415 32.186 31.700 0.118 0.000 0.807 818 K N 2.084 122.539 120.400 0.093 0.000 2.336 818 K HA 0.308 4.628 4.320 -0.000 0.000 0.290 818 K C -0.103 176.534 176.600 0.062 0.000 1.067 818 K CA 0.333 56.662 56.287 0.070 0.000 0.962 818 K CB 0.053 32.582 32.500 0.047 0.000 1.008 818 K HN 0.417 nan 8.250 nan 0.000 0.467 819 T N 1.855 116.447 114.554 0.064 0.000 2.923 819 T HA 0.160 4.510 4.350 -0.000 0.000 0.311 819 T C -1.141 173.586 174.700 0.045 0.000 1.183 819 T CA -0.805 61.330 62.100 0.058 0.000 1.020 819 T CB 1.897 70.811 68.868 0.076 0.000 1.165 819 T HN 0.545 nan 8.240 nan 0.000 0.482 820 E N 0.779 121.000 120.200 0.035 0.000 2.283 820 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 820 E C 1.040 177.654 176.600 0.024 0.000 1.045 820 E CA 0.558 56.973 56.400 0.025 0.000 0.884 820 E CB 0.732 30.444 29.700 0.020 0.000 1.106 820 E HN 0.898 nan 8.360 nan 0.000 0.408 821 G N 2.267 111.077 108.800 0.017 0.000 2.583 821 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.292 821 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.292 821 G C 0.445 175.357 174.900 0.020 0.000 1.203 821 G CA -0.304 44.805 45.100 0.015 0.000 0.987 821 G HN 1.040 nan 8.290 nan 0.000 0.554 822 G N 0.145 108.955 108.800 0.018 0.000 2.150 822 G HA2 0.435 4.395 3.960 -0.000 0.000 0.250 822 G HA3 0.435 4.395 3.960 -0.000 0.000 0.250 822 G C 0.489 175.402 174.900 0.023 0.000 1.179 822 G CA 1.290 46.399 45.100 0.015 0.000 0.934 822 G HN 1.553 nan 8.290 nan 0.000 0.453 823 E N 0.335 120.547 120.200 0.021 0.000 2.271 823 E HA -0.162 4.188 4.350 -0.000 0.000 0.223 823 E C 1.167 177.840 176.600 0.122 0.000 1.223 823 E CA 0.151 56.571 56.400 0.034 0.000 0.704 823 E CB -1.438 28.252 29.700 -0.018 0.000 1.194 823 E HN 0.879 nan 8.360 nan 0.000 0.375 824 G N 0.013 108.868 108.800 0.092 0.000 2.616 824 G HA2 0.322 4.282 3.960 -0.000 0.000 0.268 824 G HA3 0.322 4.282 3.960 -0.000 0.000 0.268 824 G C 1.168 176.082 174.900 0.022 0.000 1.213 824 G CA -0.239 44.910 45.100 0.082 0.000 0.926 824 G HN 0.224 nan 8.290 nan 0.000 0.523 825 I N -0.546 119.824 120.570 -0.334 0.000 2.185 825 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 825 I C 2.649 178.585 176.117 -0.303 0.000 1.088 825 I CA 1.567 62.394 61.300 -0.788 0.000 1.347 825 I CB -0.148 37.345 38.000 -0.845 0.000 1.041 825 I HN 0.625 nan 8.210 nan 0.000 0.415 826 E N 0.851 120.948 120.200 -0.173 0.000 2.273 826 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 826 E C 1.416 177.993 176.600 -0.038 0.000 1.002 826 E CA 0.537 56.880 56.400 -0.095 0.000 0.828 826 E CB -0.232 29.426 29.700 -0.070 0.000 0.747 826 E HN 0.576 nan 8.360 nan 0.000 0.491 830 N N 1.300 119.986 118.700 -0.023 0.000 2.446 830 N HA 0.058 4.798 4.740 -0.000 0.000 0.179 830 N C 1.444 176.947 175.510 -0.010 0.000 1.054 830 N CA 1.218 54.255 53.050 -0.021 0.000 0.905 830 N CB 0.177 38.661 38.487 -0.004 0.000 0.973 830 N HN 0.294 nan 8.380 nan 0.000 0.448 831 G N -0.725 108.079 108.800 0.008 0.000 2.179 831 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 831 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 831 G C 0.188 175.112 174.900 0.039 0.000 0.977 831 G CA 0.907 46.017 45.100 0.017 0.000 0.641 831 G HN 0.886 nan 8.290 nan 0.000 0.533 832 T N -1.479 113.102 114.554 0.046 0.000 2.952 832 T HA 0.763 5.113 4.350 -0.000 0.000 0.286 832 T C 0.117 174.865 174.700 0.081 0.000 1.024 832 T CA -0.813 61.315 62.100 0.048 0.000 1.029 832 T CB 2.291 71.180 68.868 0.035 0.000 1.094 832 T HN 0.580 nan 8.240 nan 0.000 0.515 833 I N 2.408 123.011 120.570 0.055 0.000 2.862 833 I HA 0.176 4.345 4.170 -0.000 0.000 0.285 833 I C 1.419 177.551 176.117 0.024 0.000 1.339 833 I CA -0.714 60.620 61.300 0.057 0.000 1.002 833 I CB 1.023 38.985 38.000 -0.064 0.000 1.618 833 I HN 0.999 nan 8.210 nan 0.000 0.593 834 T N -1.027 113.559 114.554 0.053 0.000 3.014 834 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 834 T C 0.775 175.493 174.700 0.030 0.000 1.078 834 T CA 0.760 62.878 62.100 0.030 0.000 1.135 834 T CB 0.206 69.092 68.868 0.030 0.000 0.895 834 T HN 0.570 nan 8.240 nan 0.000 0.480 835 S N -1.008 114.732 115.700 0.067 0.000 2.660 835 S HA 0.358 4.828 4.470 -0.000 0.000 0.264 835 S C 0.258 174.955 174.600 0.161 0.000 1.131 835 S CA -0.636 57.605 58.200 0.069 0.000 0.846 835 S CB 0.105 63.332 63.200 0.044 0.000 1.151 835 S HN 0.063 nan 8.310 nan 0.000 0.486 836 L N 1.734 123.035 121.223 0.130 0.000 2.261 836 L HA -0.031 4.309 4.340 -0.000 0.000 0.216 836 L C 2.497 179.432 176.870 0.108 0.000 1.114 836 L CA 1.653 56.599 54.840 0.176 0.000 0.777 836 L CB -0.558 41.550 42.059 0.081 0.000 0.910 836 L HN 0.881 nan 8.230 nan 0.000 0.440 837 S N -3.204 112.538 115.700 0.070 0.000 2.575 837 S HA -0.025 4.444 4.470 -0.000 0.000 0.215 837 S C 0.912 175.525 174.600 0.022 0.000 0.966 837 S CA -0.131 58.082 58.200 0.022 0.000 0.911 837 S CB -0.050 63.161 63.200 0.018 0.000 0.780 837 S HN 0.202 nan 8.310 nan 0.000 0.514 838 D N 2.736 123.183 120.400 0.080 0.000 2.881 838 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 838 D C 0.022 176.349 176.300 0.044 0.000 1.249 838 D CA -0.073 53.985 54.000 0.096 0.000 0.839 838 D CB -0.152 40.742 40.800 0.158 0.000 1.042 838 D HN 0.746 nan 8.370 nan 0.000 0.475 839 K N -1.743 118.569 120.400 -0.146 0.000 2.522 839 K HA 0.437 4.757 4.320 -0.000 0.000 0.275 839 K C -1.266 175.284 176.600 -0.083 0.000 1.006 839 K CA -1.209 54.882 56.287 -0.326 0.000 0.890 839 K CB 0.967 32.838 32.500 -1.048 0.000 1.475 839 K HN -0.090 nan 8.250 nan 0.000 0.441 840 W N 1.841 123.001 121.300 -0.233 0.000 2.338 840 W HA 0.561 5.221 4.660 -0.000 0.000 0.307 840 W C -0.961 175.436 176.519 -0.203 0.000 1.167 840 W CA -0.278 56.956 57.345 -0.185 0.000 1.208 840 W CB 1.402 30.775 29.460 -0.145 0.000 1.228 840 W HN 0.567 nan 8.180 nan 0.000 0.499 841 S N 4.400 119.872 115.700 -0.381 0.000 2.536 841 S HA 0.737 5.207 4.470 -0.000 0.000 0.287 841 S C -1.254 173.027 174.600 -0.532 0.000 1.101 841 S CA -0.521 57.357 58.200 -0.536 0.000 0.950 841 S CB 1.474 64.514 63.200 -0.267 0.000 1.056 841 S HN 0.513 nan 8.310 nan 0.000 0.481 842 S N 2.141 117.518 115.700 -0.537 0.000 2.546 842 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 842 S C 0.424 174.961 174.600 -0.105 0.000 1.121 842 S CA 0.012 58.066 58.200 -0.243 0.000 0.887 842 S CB 1.392 64.452 63.200 -0.233 0.000 1.094 842 S HN 1.040 nan 8.310 nan 0.000 0.474 843 A N 2.478 125.300 122.820 0.003 0.000 2.169 843 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 843 A C 0.968 178.591 177.584 0.066 0.000 1.153 843 A CA 0.311 52.365 52.037 0.028 0.000 0.756 843 A CB -0.333 18.690 19.000 0.038 0.000 0.813 843 A HN 0.780 nan 8.150 nan 0.000 0.471 844 Q N 0.487 120.372 119.800 0.141 0.000 2.307 844 Q HA 0.358 4.697 4.340 -0.000 0.000 0.259 844 Q C 0.082 176.187 176.000 0.175 0.000 0.998 844 Q CA -0.232 55.673 55.803 0.171 0.000 0.923 844 Q CB 0.496 29.388 28.738 0.257 0.000 1.196 844 Q HN 0.548 nan 8.270 nan 0.000 0.416 845 L N 2.446 123.719 121.223 0.084 0.000 2.554 845 L HA 0.080 4.420 4.340 -0.000 0.000 0.226 845 L C 0.463 177.380 176.870 0.077 0.000 1.137 845 L CA 0.108 54.982 54.840 0.057 0.000 0.863 845 L CB -0.188 41.888 42.059 0.028 0.000 0.985 845 L HN 0.582 nan 8.230 nan 0.000 0.451 846 S N -1.310 114.440 115.700 0.084 0.000 2.579 846 S HA 0.883 5.353 4.470 -0.000 0.000 0.272 846 S C -0.468 174.106 174.600 -0.043 0.000 1.141 846 S CA -0.145 58.101 58.200 0.076 0.000 0.843 846 S CB 2.723 65.940 63.200 0.029 0.000 1.122 846 S HN 0.156 nan 8.310 nan 0.000 0.468 847 G N 0.506 109.312 108.800 0.009 0.000 2.337 847 G HA2 0.486 4.446 3.960 -0.000 0.000 0.298 847 G HA3 0.486 4.446 3.960 -0.000 0.000 0.298 847 G C -0.984 174.005 174.900 0.149 0.000 1.335 847 G CA -0.156 44.790 45.100 -0.256 0.000 0.875 847 G HN 1.821 nan 8.290 nan 0.000 0.579 848 S N -1.659 114.094 115.700 0.088 0.000 2.607 848 S HA 0.865 5.335 4.470 -0.000 0.000 0.303 848 S C -0.784 173.970 174.600 0.258 0.000 1.086 848 S CA -0.840 57.458 58.200 0.164 0.000 0.995 848 S CB 2.201 65.365 63.200 -0.060 0.000 1.084 848 S HN 1.434 nan 8.310 nan 0.000 0.507 849 V N 1.670 121.682 119.914 0.164 0.000 2.531 849 V HA 0.474 4.594 4.120 -0.000 0.000 0.301 849 V C -1.412 174.769 176.094 0.145 0.000 1.034 849 V CA -0.715 61.651 62.300 0.110 0.000 0.865 849 V CB 1.851 33.678 31.823 0.008 0.000 0.995 849 V HN 0.929 nan 8.190 nan 0.000 0.424 850 D N 4.618 125.072 120.400 0.090 0.000 2.303 850 D HA 0.637 5.277 4.640 -0.000 0.000 0.236 850 D C -0.238 176.167 176.300 0.175 0.000 1.068 850 D CA -0.003 54.075 54.000 0.131 0.000 0.830 850 D CB 1.895 42.722 40.800 0.046 0.000 1.109 850 D HN 0.635 nan 8.370 nan 0.000 0.496 851 I N -1.509 119.206 120.570 0.241 0.000 2.846 851 I HA 0.655 4.825 4.170 -0.000 0.000 0.307 851 I C -0.593 175.618 176.117 0.155 0.000 1.053 851 I CA -1.222 60.140 61.300 0.103 0.000 1.050 851 I CB 2.467 40.404 38.000 -0.105 0.000 1.239 851 I HN 0.037 nan 8.210 nan 0.000 0.439 852 R N 5.209 125.756 120.500 0.078 0.000 2.409 852 R HA 0.608 4.948 4.340 -0.000 0.000 0.313 852 R C -1.279 175.042 176.300 0.035 0.000 0.953 852 R CA -0.626 55.526 56.100 0.087 0.000 0.849 852 R CB 1.182 31.520 30.300 0.063 0.000 1.171 852 R HN 0.809 nan 8.270 nan 0.000 0.458 853 L N 2.578 123.839 121.223 0.062 0.000 2.476 853 L HA 0.099 4.439 4.340 -0.000 0.000 0.264 853 L C 2.022 178.891 176.870 -0.001 0.000 1.224 853 L CA -0.035 54.804 54.840 -0.001 0.000 0.821 853 L CB 0.775 42.846 42.059 0.019 0.000 1.101 853 L HN 0.834 nan 8.230 nan 0.000 0.488 854 T N -1.642 112.897 114.554 -0.026 0.000 2.759 854 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 854 T C 0.432 175.131 174.700 -0.003 0.000 1.042 854 T CA 1.158 63.247 62.100 -0.018 0.000 1.140 854 T CB -0.217 68.634 68.868 -0.029 0.000 0.864 854 T HN 0.706 nan 8.240 nan 0.000 0.455 855 K N 0.331 120.734 120.400 0.006 0.000 2.536 855 K HA 0.596 4.916 4.320 -0.000 0.000 0.269 855 K C -3.642 172.983 176.600 0.042 0.000 0.965 855 K CA -2.635 53.662 56.287 0.018 0.000 0.860 855 K CB 1.321 33.826 32.500 0.009 0.000 1.423 855 K HN -0.204 nan 8.250 nan 0.000 0.438 856 P HA 0.071 nan 4.420 nan 0.000 0.265 856 P C -1.024 176.324 177.300 0.080 0.000 1.193 856 P CA -0.125 63.020 63.100 0.074 0.000 0.765 856 P CB 0.454 32.179 31.700 0.042 0.000 0.823 857 R N 1.514 122.094 120.500 0.133 0.000 2.795 857 R HA 0.491 4.831 4.340 -0.000 0.000 0.275 857 R C -0.634 175.752 176.300 0.143 0.000 0.981 857 R CA -0.589 55.574 56.100 0.105 0.000 0.917 857 R CB 1.249 31.586 30.300 0.061 0.000 1.202 857 R HN 0.235 nan 8.270 nan 0.000 0.469 858 T N 1.604 116.214 114.554 0.093 0.000 2.929 858 T HA 0.270 4.620 4.350 -0.000 0.000 0.331 858 T C 0.135 174.886 174.700 0.086 0.000 1.120 858 T CA -0.384 61.771 62.100 0.092 0.000 0.973 858 T CB 0.579 69.479 68.868 0.054 0.000 1.036 858 T HN 0.120 nan 8.240 nan 0.000 0.502 859 V N 4.405 124.390 119.914 0.119 0.000 2.546 859 V HA 0.207 4.327 4.120 -0.000 0.000 0.284 859 V C 1.364 177.508 176.094 0.084 0.000 1.050 859 V CA -0.217 62.113 62.300 0.050 0.000 0.981 859 V CB 1.412 33.157 31.823 -0.131 0.000 0.990 859 V HN 0.791 nan 8.190 nan 0.000 0.474 860 V N 1.945 121.916 119.914 0.094 0.000 3.570 860 V HA 0.461 4.581 4.120 -0.000 0.000 0.257 860 V C 0.629 176.808 176.094 0.142 0.000 1.272 860 V CA 0.206 62.569 62.300 0.105 0.000 1.079 860 V CB -0.069 31.806 31.823 0.086 0.000 0.829 860 V HN 0.753 nan 8.190 nan 0.000 0.454 861 R N -0.601 120.013 120.500 0.189 0.000 2.651 861 R HA 0.497 4.836 4.340 -0.000 0.000 0.278 861 R C -2.567 173.968 176.300 0.391 0.000 1.010 861 R CA -0.577 55.680 56.100 0.262 0.000 0.896 861 R CB 2.398 32.825 30.300 0.212 0.000 1.211 861 R HN 0.357 nan 8.270 nan 0.000 0.456 862 W N 5.236 126.643 121.300 0.179 0.000 2.830 862 W HA 0.542 5.202 4.660 0.000 0.000 0.335 862 W C -1.912 174.741 176.519 0.224 0.000 1.043 862 W CA -0.468 56.991 57.345 0.190 0.000 1.239 862 W CB 1.168 30.723 29.460 0.159 0.000 1.378 862 W HN 0.313 nan 8.180 nan 0.000 0.456 866 H N 0.424 119.526 119.070 0.054 0.000 2.344 866 H HA 0.434 4.990 4.556 -0.000 0.000 0.333 866 H C 1.349 176.787 175.328 0.184 0.000 1.607 866 H CA -0.110 55.975 56.048 0.061 0.000 1.455 866 H CB 0.548 30.315 29.762 0.008 0.000 1.716 866 H HN 0.409 nan 8.280 nan 0.000 0.646 867 A N 0.234 123.240 122.820 0.310 0.000 1.902 867 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 867 A C 2.471 180.148 177.584 0.156 0.000 1.181 867 A CA 1.861 54.083 52.037 0.309 0.000 0.623 867 A CB -1.348 17.766 19.000 0.191 0.000 0.818 867 A HN 0.785 nan 8.150 nan 0.000 0.443 868 G N -0.565 108.307 108.800 0.121 0.000 2.432 868 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 868 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 868 G C 1.650 176.299 174.900 -0.418 0.000 1.135 868 G CA 1.323 46.308 45.100 -0.192 0.000 0.767 868 G HN 0.825 nan 8.290 nan 0.000 0.550 869 A N 0.436 123.156 122.820 -0.167 0.000 2.015 869 A HA 0.264 4.584 4.320 -0.000 0.000 0.219 869 A C 2.382 179.737 177.584 -0.381 0.000 1.163 869 A CA 1.710 53.631 52.037 -0.192 0.000 0.646 869 A CB -0.393 18.577 19.000 -0.051 0.000 0.806 869 A HN 0.534 nan 8.150 nan 0.000 0.448 870 G N -2.103 106.305 108.800 -0.654 0.000 3.284 870 G HA2 0.408 4.367 3.960 -0.000 0.000 0.236 870 G HA3 0.408 4.367 3.960 -0.000 0.000 0.236 870 G C 0.960 175.499 174.900 -0.601 0.000 1.158 870 G CA 0.400 44.761 45.100 -1.232 0.000 0.774 870 G HN 1.545 nan 8.290 nan 0.000 0.545 871 G N -0.167 108.421 108.800 -0.353 0.000 2.131 871 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 871 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 871 G C -0.130 174.698 174.900 -0.120 0.000 0.990 871 G CA -0.067 44.904 45.100 -0.215 0.000 0.671 871 G HN 0.532 nan 8.290 nan 0.000 0.521 872 E N 0.078 120.234 120.200 -0.073 0.000 2.151 872 E HA 0.577 4.926 4.350 -0.000 0.000 0.275 872 E C 0.627 177.238 176.600 0.019 0.000 0.936 872 E CA -0.149 56.252 56.400 0.001 0.000 0.777 872 E CB 1.517 31.264 29.700 0.079 0.000 1.108 872 E HN 0.418 nan 8.360 nan 0.000 0.401 873 S N 1.417 117.133 115.700 0.027 0.000 3.631 873 S HA -0.179 4.291 4.470 -0.000 0.000 0.366 873 S C 1.029 175.682 174.600 0.088 0.000 0.993 873 S CA 0.389 58.633 58.200 0.073 0.000 1.167 873 S CB -1.247 62.026 63.200 0.120 0.000 0.909 873 S HN 0.551 nan 8.310 nan 0.000 0.478 874 V N 0.585 120.507 119.914 0.014 0.000 2.490 874 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 874 V C 2.462 178.646 176.094 0.150 0.000 1.061 874 V CA 2.019 64.307 62.300 -0.021 0.000 1.064 874 V CB -0.777 30.985 31.823 -0.102 0.000 0.670 874 V HN 0.882 nan 8.190 nan 0.000 0.461 875 N N 2.793 121.554 118.700 0.102 0.000 2.142 875 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 875 N C 1.407 176.979 175.510 0.103 0.000 1.023 875 N CA 2.253 55.361 53.050 0.095 0.000 0.852 875 N CB -0.549 37.974 38.487 0.060 0.000 0.998 875 N HN 0.765 nan 8.380 nan 0.000 0.424 876 D N -2.315 118.152 120.400 0.110 0.000 2.454 876 D HA 0.165 4.805 4.640 -0.000 0.000 0.214 876 D C 1.283 177.623 176.300 0.067 0.000 1.088 876 D CA 0.621 54.665 54.000 0.074 0.000 0.855 876 D CB -0.483 40.356 40.800 0.065 0.000 1.025 876 D HN 0.361 nan 8.370 nan 0.000 0.502 877 G N 1.003 109.892 108.800 0.147 0.000 2.203 877 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 877 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 877 G C 0.278 175.225 174.900 0.078 0.000 1.012 877 G CA 0.655 45.834 45.100 0.131 0.000 0.749 877 G HN 0.398 nan 8.290 nan 0.000 0.512 881 T N 1.100 115.569 114.554 -0.143 0.000 2.891 881 T HA -0.027 4.323 4.350 -0.000 0.000 0.296 881 T C 1.459 176.146 174.700 -0.022 0.000 1.025 881 T CA 0.444 62.478 62.100 -0.109 0.000 1.149 881 T CB 1.388 70.133 68.868 -0.205 0.000 1.007 881 T HN 0.470 nan 8.240 nan 0.000 0.528 882 K N 1.344 121.824 120.400 0.132 0.000 2.225 882 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 882 K C -0.307 176.404 176.600 0.185 0.000 1.047 882 K CA 0.404 56.767 56.287 0.128 0.000 0.970 882 K CB 0.600 33.135 32.500 0.058 0.000 0.939 882 K HN 0.548 nan 8.250 nan 0.000 0.472 883 D N 0.453 120.988 120.400 0.225 0.000 2.391 883 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 883 D C -0.906 175.591 176.300 0.327 0.000 1.069 883 D CA -0.271 53.811 54.000 0.137 0.000 0.831 883 D CB 1.349 42.196 40.800 0.077 0.000 1.204 883 D HN 0.174 nan 8.370 nan 0.000 0.503 884 F N -1.073 118.952 119.950 0.126 0.000 2.708 884 F HA 0.491 5.017 4.527 -0.000 0.000 0.309 884 F C -1.662 174.292 175.800 0.257 0.000 1.120 884 F CA -1.033 57.081 58.000 0.189 0.000 0.978 884 F CB 1.602 40.734 39.000 0.220 0.000 1.283 884 F HN -0.132 nan 8.300 nan 0.000 0.439 885 D N 2.181 122.781 120.400 0.333 0.000 2.645 885 D HA 0.551 5.191 4.640 -0.000 0.000 0.228 885 D C -1.704 174.622 176.300 0.044 0.000 1.148 885 D CA -0.414 53.669 54.000 0.138 0.000 0.860 885 D CB 3.099 43.938 40.800 0.065 0.000 1.548 885 D HN 0.690 nan 8.370 nan 0.000 0.460 886 L N 1.811 122.859 121.223 -0.291 0.000 2.313 886 L HA 0.480 4.819 4.340 -0.000 0.000 0.283 886 L C -1.685 175.112 176.870 -0.123 0.000 1.013 886 L CA -0.326 54.290 54.840 -0.374 0.000 0.816 886 L CB 0.817 42.207 42.059 -1.114 0.000 1.236 886 L HN 0.314 nan 8.230 nan 0.000 0.419 887 Y N 4.002 124.376 120.300 0.123 0.000 2.562 887 Y HA 0.630 5.180 4.550 -0.000 0.000 0.343 887 Y C -0.850 175.268 175.900 0.364 0.000 1.025 887 Y CA -0.546 57.678 58.100 0.206 0.000 1.082 887 Y CB 1.942 40.483 38.460 0.135 0.000 1.264 887 Y HN 0.598 nan 8.280 nan 0.000 0.478 888 Y N -0.875 119.557 120.300 0.221 0.000 2.553 888 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 888 Y C -1.233 174.482 175.900 -0.308 0.000 1.019 888 Y CA -1.877 56.019 58.100 -0.341 0.000 1.032 888 Y CB 1.413 39.203 38.460 -1.117 0.000 1.284 888 Y HN 0.469 nan 8.280 nan 0.000 0.466 889 K N 3.074 123.040 120.400 -0.722 0.000 2.248 889 K HA 0.169 4.489 4.320 -0.000 0.000 0.281 889 K C -0.946 175.346 176.600 -0.514 0.000 1.054 889 K CA -0.415 55.237 56.287 -1.059 0.000 0.903 889 K CB 0.534 32.210 32.500 -1.374 0.000 1.077 889 K HN 0.865 nan 8.250 nan 0.000 0.474 890 D N 2.772 122.884 120.400 -0.480 0.000 2.411 890 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 890 D C 1.005 177.202 176.300 -0.172 0.000 1.201 890 D CA 0.086 53.984 54.000 -0.170 0.000 0.996 890 D CB 1.359 42.059 40.800 -0.167 0.000 1.101 890 D HN 0.598 nan 8.370 nan 0.000 0.504 891 A N 1.056 123.825 122.820 -0.085 0.000 1.978 891 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 891 A C 1.357 178.881 177.584 -0.100 0.000 1.170 891 A CA 1.955 53.940 52.037 -0.086 0.000 0.636 891 A CB -0.578 18.393 19.000 -0.048 0.000 0.810 891 A HN 0.676 nan 8.150 nan 0.000 0.448 892 D N -1.417 118.922 120.400 -0.102 0.000 2.392 892 D HA 0.190 4.830 4.640 -0.000 0.000 0.228 892 D C 1.199 177.420 176.300 -0.132 0.000 1.003 892 D CA 0.897 54.839 54.000 -0.098 0.000 0.917 892 D CB -1.001 39.752 40.800 -0.079 0.000 0.890 892 D HN 0.827 nan 8.370 nan 0.000 0.532 893 G N -0.310 108.374 108.800 -0.194 0.000 2.153 893 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 893 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 893 G C -0.228 174.491 174.900 -0.302 0.000 0.994 893 G CA 0.109 45.058 45.100 -0.252 0.000 0.698 893 G HN 0.392 nan 8.290 nan 0.000 0.521 894 E N -0.640 119.386 120.200 -0.291 0.000 2.175 894 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 894 E C -0.032 176.349 176.600 -0.365 0.000 0.969 894 E CA -0.904 55.354 56.400 -0.236 0.000 0.796 894 E CB 0.678 30.301 29.700 -0.129 0.000 1.104 894 E HN 0.351 nan 8.360 nan 0.000 0.395 895 W N 2.740 123.936 121.300 -0.173 0.000 2.253 895 W HA 0.126 4.786 4.660 -0.000 0.000 0.322 895 W C 0.829 177.230 176.519 -0.197 0.000 1.342 895 W CA 0.004 57.227 57.345 -0.204 0.000 1.218 895 W CB 0.631 29.994 29.460 -0.162 0.000 1.205 895 W HN 0.005 nan 8.180 nan 0.000 0.551 896 K N 3.668 123.982 120.400 -0.144 0.000 2.371 896 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 896 K C -1.248 175.315 176.600 -0.062 0.000 0.934 896 K CA -1.538 54.619 56.287 -0.217 0.000 0.798 896 K CB 2.462 34.598 32.500 -0.607 0.000 1.204 896 K HN 0.248 nan 8.250 nan 0.000 0.427 897 L N 2.394 123.584 121.223 -0.055 0.000 2.410 897 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 897 L C 0.889 177.723 176.870 -0.059 0.000 1.144 897 L CA 0.740 55.358 54.840 -0.369 0.000 0.863 897 L CB 0.890 42.694 42.059 -0.426 0.000 1.140 897 L HN 0.909 nan 8.230 nan 0.000 0.463 898 A N 4.549 127.372 122.820 0.005 0.000 1.887 898 A HA 0.243 4.562 4.320 -0.000 0.000 0.212 898 A C 0.459 178.062 177.584 0.033 0.000 1.198 898 A CA 0.800 52.921 52.037 0.141 0.000 0.628 898 A CB 0.083 19.248 19.000 0.274 0.000 0.847 898 A HN 0.555 nan 8.150 nan 0.000 0.449 899 K N -0.157 120.202 120.400 -0.068 0.000 2.561 899 K HA 0.332 4.652 4.320 -0.000 0.000 0.254 899 K C -1.700 174.889 176.600 -0.018 0.000 0.942 899 K CA -0.230 56.070 56.287 0.021 0.000 0.818 899 K CB 1.841 34.469 32.500 0.214 0.000 1.306 899 K HN 0.468 nan 8.250 nan 0.000 0.435 900 E N 2.272 122.467 120.200 -0.009 0.000 2.166 900 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 900 E C -1.127 175.430 176.600 -0.070 0.000 0.941 900 E CA -0.781 55.590 56.400 -0.047 0.000 0.784 900 E CB 1.545 31.210 29.700 -0.057 0.000 1.115 900 E HN 0.194 nan 8.360 nan 0.000 0.399 901 V N 5.582 125.371 119.914 -0.207 0.000 2.444 901 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 901 V C -0.393 175.514 176.094 -0.312 0.000 1.022 901 V CA -0.840 61.232 62.300 -0.380 0.000 0.850 901 V CB 1.549 32.833 31.823 -0.898 0.000 0.992 901 V HN 0.615 nan 8.190 nan 0.000 0.426 902 R N 2.989 123.383 120.500 -0.177 0.000 2.561 902 R HA 0.625 4.965 4.340 -0.000 0.000 0.297 902 R C 0.838 177.094 176.300 -0.074 0.000 0.969 902 R CA -0.031 56.010 56.100 -0.099 0.000 0.879 902 R CB 1.641 31.908 30.300 -0.055 0.000 1.178 902 R HN 1.070 nan 8.270 nan 0.000 0.445 903 G N 2.120 110.893 108.800 -0.044 0.000 2.157 903 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 903 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 903 G C 0.264 175.146 174.900 -0.030 0.000 0.979 903 G CA 0.324 45.406 45.100 -0.029 0.000 0.650 903 G HN 0.604 nan 8.290 nan 0.000 0.529 904 N N 0.309 118.990 118.700 -0.031 0.000 2.454 904 N HA 0.365 5.105 4.740 -0.000 0.000 0.254 904 N C 1.180 176.665 175.510 -0.041 0.000 1.228 904 N CA 0.737 53.772 53.050 -0.025 0.000 0.900 904 N CB 0.327 38.832 38.487 0.030 0.000 1.089 904 N HN 0.302 nan 8.380 nan 0.000 0.449 905 K N 1.189 121.551 120.400 -0.064 0.000 2.491 905 K HA 0.243 4.563 4.320 -0.000 0.000 0.211 905 K C -0.227 176.298 176.600 -0.124 0.000 1.210 905 K CA -0.347 55.890 56.287 -0.083 0.000 1.003 905 K CB 0.742 33.200 32.500 -0.070 0.000 1.009 905 K HN 0.614 nan 8.250 nan 0.000 0.577 906 A N 1.322 124.076 122.820 -0.111 0.000 2.483 906 A HA 0.024 4.343 4.320 -0.000 0.000 0.238 906 A C 0.635 178.204 177.584 -0.025 0.000 1.070 906 A CA 0.022 51.990 52.037 -0.114 0.000 0.770 906 A CB 0.098 19.076 19.000 -0.036 0.000 1.008 906 A HN 0.213 nan 8.150 nan 0.000 0.497 907 H N 0.472 119.576 119.070 0.057 0.000 2.389 907 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 907 H C 0.230 175.663 175.328 0.176 0.000 1.081 907 H CA 1.716 57.820 56.048 0.093 0.000 1.345 907 H CB -0.120 29.667 29.762 0.042 0.000 1.393 907 H HN 0.276 nan 8.280 nan 0.000 0.520 908 V N 1.175 121.243 119.914 0.256 0.000 2.789 908 V HA 0.280 4.400 4.120 -0.000 0.000 0.311 908 V C -0.212 175.976 176.094 0.157 0.000 1.073 908 V CA -0.805 61.603 62.300 0.180 0.000 0.921 908 V CB 2.263 34.137 31.823 0.085 0.000 1.009 908 V HN 0.330 nan 8.190 nan 0.000 0.426 909 T N -0.456 114.178 114.554 0.132 0.000 2.786 909 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 909 T C -1.044 173.629 174.700 -0.045 0.000 0.992 909 T CA -0.625 61.514 62.100 0.065 0.000 0.954 909 T CB 1.626 70.587 68.868 0.155 0.000 0.934 909 T HN 0.570 nan 8.240 nan 0.000 0.440 910 D N 3.117 123.505 120.400 -0.021 0.000 2.462 910 D HA 0.442 5.082 4.640 -0.000 0.000 0.245 910 D C -0.902 175.405 176.300 0.011 0.000 1.122 910 D CA -0.595 53.398 54.000 -0.010 0.000 0.864 910 D CB 0.750 41.549 40.800 -0.003 0.000 1.098 910 D HN 0.659 nan 8.370 nan 0.000 0.541 911 I N 2.718 123.314 120.570 0.043 0.000 2.439 911 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 911 I C 0.141 176.359 176.117 0.169 0.000 1.021 911 I CA -0.576 60.784 61.300 0.100 0.000 1.091 911 I CB 2.195 40.271 38.000 0.126 0.000 1.242 911 I HN 0.100 nan 8.210 nan 0.000 0.439 912 T N 6.937 121.565 114.554 0.124 0.000 2.832 912 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 912 T C 0.309 175.095 174.700 0.143 0.000 0.968 912 T CA -0.383 61.791 62.100 0.123 0.000 1.107 912 T CB 0.436 69.350 68.868 0.076 0.000 0.916 912 T HN 0.264 nan 8.240 nan 0.000 0.517 913 L N 3.060 124.377 121.223 0.157 0.000 2.439 913 L HA 0.139 4.479 4.340 -0.000 0.000 0.269 913 L C 1.449 178.380 176.870 0.102 0.000 1.179 913 L CA -0.718 54.211 54.840 0.149 0.000 0.828 913 L CB 0.303 42.453 42.059 0.152 0.000 1.106 913 L HN 0.610 nan 8.230 nan 0.000 0.467 914 D N 0.947 121.402 120.400 0.091 0.000 2.126 914 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 914 D C 0.277 176.611 176.300 0.057 0.000 1.001 914 D CA 1.886 55.926 54.000 0.067 0.000 0.841 914 D CB 0.108 40.944 40.800 0.061 0.000 0.949 914 D HN 0.376 nan 8.370 nan 0.000 0.446 915 K N -1.258 119.176 120.400 0.056 0.000 2.444 915 K HA 0.487 4.806 4.320 -0.000 0.000 0.252 915 K C -2.685 173.940 176.600 0.042 0.000 0.993 915 K CA -1.809 54.504 56.287 0.043 0.000 0.847 915 K CB 2.017 34.535 32.500 0.031 0.000 1.340 915 K HN -0.228 nan 8.250 nan 0.000 0.446 916 P HA 0.205 nan 4.420 nan 0.000 0.271 916 P C -0.900 176.401 177.300 0.000 0.000 1.216 916 P CA 0.093 63.215 63.100 0.036 0.000 0.771 916 P CB 0.372 32.091 31.700 0.032 0.000 0.864 917 I N 2.175 122.753 120.570 0.012 0.000 2.439 917 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 917 I C -0.061 176.051 176.117 -0.008 0.000 1.021 917 I CA -0.385 60.844 61.300 -0.118 0.000 1.091 917 I CB 1.868 39.687 38.000 -0.301 0.000 1.242 917 I HN 0.129 nan 8.210 nan 0.000 0.439 918 T N 5.832 120.340 114.554 -0.077 0.000 2.729 918 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 918 T C -0.050 174.625 174.700 -0.042 0.000 0.928 918 T CA -0.413 61.692 62.100 0.008 0.000 1.045 918 T CB 0.850 69.718 68.868 0.001 0.000 0.902 918 T HN 0.713 nan 8.240 nan 0.000 0.500 919 A N 2.851 125.719 122.820 0.079 0.000 2.612 919 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 919 A C 0.428 178.113 177.584 0.167 0.000 1.075 919 A CA -0.697 51.306 52.037 -0.055 0.000 0.680 919 A CB 1.568 20.247 19.000 -0.534 0.000 1.279 919 A HN 0.668 nan 8.150 nan 0.000 0.411 920 Q N -0.387 119.441 119.800 0.046 0.000 2.390 920 Q HA 0.099 4.439 4.340 -0.000 0.000 0.216 920 Q C -0.748 175.367 176.000 0.191 0.000 0.916 920 Q CA 0.443 56.334 55.803 0.147 0.000 0.911 920 Q CB 0.352 29.126 28.738 0.059 0.000 1.035 920 Q HN 0.777 nan 8.270 nan 0.000 0.541 921 D N -0.037 120.355 120.400 -0.013 0.000 2.232 921 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 921 D C -1.417 174.910 176.300 0.044 0.000 1.093 921 D CA 0.053 54.099 54.000 0.077 0.000 0.845 921 D CB 0.519 41.300 40.800 -0.031 0.000 1.124 921 D HN 0.113 nan 8.370 nan 0.000 0.467 922 W N 1.120 122.671 121.300 0.418 0.000 2.882 922 W HA 0.498 5.158 4.660 -0.000 0.000 0.345 922 W C 0.150 177.044 176.519 0.625 0.000 1.125 922 W CA -1.138 56.544 57.345 0.563 0.000 1.167 922 W CB 1.780 31.499 29.460 0.432 0.000 1.431 922 W HN 0.071 nan 8.180 nan 0.000 0.543 923 R N 2.421 123.382 120.500 0.769 0.000 2.538 923 R HA 0.661 5.001 4.340 -0.000 0.000 0.292 923 R C -2.107 174.326 176.300 0.223 0.000 1.008 923 R CA -0.844 55.448 56.100 0.320 0.000 0.896 923 R CB 1.487 31.613 30.300 -0.291 0.000 1.187 923 R HN 0.614 nan 8.270 nan 0.000 0.440 924 L N 3.620 124.849 121.223 0.010 0.000 2.307 924 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 924 L C -1.335 175.577 176.870 0.071 0.000 1.023 924 L CA -0.278 54.455 54.840 -0.178 0.000 0.810 924 L CB 1.547 43.249 42.059 -0.596 0.000 1.231 924 L HN 0.695 nan 8.230 nan 0.000 0.423 925 N N 3.674 122.477 118.700 0.172 0.000 2.443 925 N HA 0.415 5.155 4.740 -0.000 0.000 0.269 925 N C -1.594 174.082 175.510 0.278 0.000 0.985 925 N CA -0.406 52.764 53.050 0.200 0.000 0.921 925 N CB 1.650 40.248 38.487 0.185 0.000 1.195 925 N HN 0.365 nan 8.380 nan 0.000 0.492 926 V N 4.201 124.289 119.914 0.290 0.000 2.368 926 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 926 V C 1.130 177.349 176.094 0.209 0.000 1.045 926 V CA -0.412 62.062 62.300 0.290 0.000 0.899 926 V CB 0.992 32.982 31.823 0.280 0.000 1.006 926 V HN 0.543 nan 8.190 nan 0.000 0.470 927 V N 3.595 123.629 119.914 0.200 0.000 2.436 927 V HA 0.075 4.195 4.120 -0.000 0.000 0.240 927 V C 0.929 177.085 176.094 0.104 0.000 1.040 927 V CA 1.181 63.558 62.300 0.130 0.000 1.052 927 V CB 0.315 32.209 31.823 0.118 0.000 0.707 927 V HN 0.862 nan 8.190 nan 0.000 0.469 928 T N 0.193 114.822 114.554 0.124 0.000 2.864 928 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 928 T C 0.880 175.637 174.700 0.096 0.000 1.011 928 T CA 0.347 62.500 62.100 0.088 0.000 0.975 928 T CB 1.564 70.473 68.868 0.068 0.000 0.962 928 T HN 0.406 nan 8.240 nan 0.000 0.448 929 S N 2.083 117.819 115.700 0.060 0.000 2.453 929 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 929 S C 0.510 175.119 174.600 0.015 0.000 1.005 929 S CA 0.656 58.874 58.200 0.030 0.000 0.949 929 S CB -0.414 62.783 63.200 -0.005 0.000 0.774 929 S HN 0.865 nan 8.310 nan 0.000 0.510 930 D N -1.174 119.240 120.400 0.022 0.000 2.768 930 D HA 0.314 4.954 4.640 -0.000 0.000 0.327 930 D C -0.868 175.441 176.300 0.015 0.000 1.302 930 D CA -0.939 53.071 54.000 0.017 0.000 0.897 930 D CB -0.051 40.762 40.800 0.022 0.000 1.420 930 D HN -0.122 nan 8.370 nan 0.000 0.494 931 N N -0.875 117.833 118.700 0.013 0.000 2.328 931 N HA 0.333 5.072 4.740 -0.000 0.000 0.247 931 N C 0.314 175.825 175.510 0.002 0.000 1.165 931 N CA 0.458 53.511 53.050 0.005 0.000 0.873 931 N CB 1.061 39.548 38.487 0.000 0.000 1.125 931 N HN 0.767 nan 8.380 nan 0.000 0.513 932 G N 0.703 109.502 108.800 -0.003 0.000 2.138 932 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.193 932 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.193 932 G C 0.293 175.173 174.900 -0.033 0.000 0.998 932 G CA 0.134 45.221 45.100 -0.021 0.000 0.668 932 G HN 0.350 nan 8.290 nan 0.000 0.516 933 T N 0.700 115.252 114.554 -0.003 0.000 2.946 933 T HA 0.354 4.703 4.350 -0.000 0.000 0.312 933 T C -0.028 174.596 174.700 -0.127 0.000 1.066 933 T CA 0.257 62.364 62.100 0.011 0.000 1.138 933 T CB 0.767 69.711 68.868 0.127 0.000 1.014 933 T HN 0.026 nan 8.240 nan 0.000 0.544 934 P HA 0.076 nan 4.420 nan 0.000 0.226 934 P C -0.121 176.696 177.300 -0.806 0.000 1.153 934 P CA 0.821 63.455 63.100 -0.777 0.000 0.777 934 P CB 0.222 31.011 31.700 -1.518 0.000 0.794 935 W N 1.290 122.588 121.300 -0.004 0.000 2.149 935 W HA 0.304 4.964 4.660 -0.000 0.000 0.291 935 W C -0.303 176.207 176.519 -0.015 0.000 0.875 935 W CA -0.788 56.552 57.345 -0.008 0.000 1.885 935 W CB -0.072 29.384 29.460 -0.007 0.000 2.062 935 W HN -0.108 nan 8.180 nan 0.000 0.391 936 K N 1.926 122.376 120.400 0.083 0.000 2.448 936 K HA 0.426 4.746 4.320 -0.000 0.000 0.278 936 K C 0.245 176.871 176.600 0.042 0.000 1.009 936 K CA 0.406 56.720 56.287 0.046 0.000 0.995 936 K CB 0.859 33.362 32.500 0.006 0.000 0.917 936 K HN 0.348 nan 8.250 nan 0.000 0.481 937 A N 2.998 125.823 122.820 0.010 0.000 2.583 937 A HA 0.324 4.644 4.320 -0.000 0.000 0.292 937 A C -1.006 176.516 177.584 -0.104 0.000 1.045 937 A CA -0.902 51.109 52.037 -0.045 0.000 0.672 937 A CB 0.605 19.573 19.000 -0.053 0.000 1.283 937 A HN 0.627 nan 8.150 nan 0.000 0.419 938 I N 1.137 121.584 120.570 -0.205 0.000 2.533 938 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 938 I C 0.397 176.260 176.117 -0.423 0.000 1.109 938 I CA 0.518 61.604 61.300 -0.357 0.000 1.412 938 I CB 0.446 38.056 38.000 -0.650 0.000 1.396 938 I HN 0.521 nan 8.210 nan 0.000 0.543 939 R N 7.499 127.824 120.500 -0.292 0.000 2.521 939 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 939 R C -1.206 174.982 176.300 -0.187 0.000 1.183 939 R CA -0.485 55.457 56.100 -0.263 0.000 0.957 939 R CB 1.568 31.791 30.300 -0.130 0.000 1.171 939 R HN 0.544 nan 8.270 nan 0.000 0.494 940 I N 2.981 123.417 120.570 -0.223 0.000 2.410 940 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 940 I C 0.165 176.234 176.117 -0.081 0.000 1.009 940 I CA -0.616 60.642 61.300 -0.070 0.000 1.111 940 I CB 1.413 39.451 38.000 0.063 0.000 1.262 940 I HN 0.595 nan 8.210 nan 0.000 0.443 941 Y N 3.806 124.102 120.300 -0.006 0.000 2.220 941 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 941 Y C 0.884 176.807 175.900 0.038 0.000 1.129 941 Y CA 0.990 59.098 58.100 0.013 0.000 1.161 941 Y CB 0.311 38.763 38.460 -0.014 0.000 0.997 941 Y HN 0.496 nan 8.280 nan 0.000 0.522 942 N N -1.962 116.836 118.700 0.162 0.000 2.367 942 N HA 0.034 4.774 4.740 -0.000 0.000 0.278 942 N C -2.272 173.357 175.510 0.199 0.000 1.117 942 N CA -0.558 52.584 53.050 0.155 0.000 0.867 942 N CB 1.681 40.241 38.487 0.121 0.000 1.649 942 N HN 0.063 nan 8.380 nan 0.000 0.479 943 W N 3.361 124.681 121.300 0.034 0.000 2.361 943 W HA 0.511 5.171 4.660 -0.000 0.000 0.314 943 W C -0.880 175.663 176.519 0.039 0.000 1.041 943 W CA -0.660 56.738 57.345 0.088 0.000 1.241 943 W CB 0.208 29.757 29.460 0.148 0.000 1.279 943 W HN 0.458 nan 8.180 nan 0.000 0.436 947 E N 2.252 122.534 120.200 0.137 0.000 2.602 947 E HA 0.716 5.066 4.350 -0.000 0.000 0.255 947 E C -0.779 175.878 176.600 0.095 0.000 1.268 947 E CA -0.876 55.578 56.400 0.090 0.000 1.007 947 E CB 1.173 30.907 29.700 0.056 0.000 1.208 947 E HN 0.459 nan 8.360 nan 0.000 0.584 948 K N 0.000 120.439 120.400 0.065 0.000 2.780 948 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 948 K CA 0.000 56.316 56.287 0.049 0.000 0.838 948 K CB 0.000 32.527 32.500 0.045 0.000 1.064 948 K HN 0.000 nan 8.250 nan 0.000 0.543