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 1sjx_1_A DATA FIRST_RESID 801 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScQASGNIFR INDMGWYRQA PGTQRELVAA DATA SEQUENCE ITSGGSTKYA DSVKGRFTIS KDNAKNTVYL QMNSLKPEDT AVYYcAAEDR DATA SEQUENCE HRIGTVGYWG QGTQVTVSS 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 801 Q HA 0.000 nan 4.340 nan 0.000 0.214 801 Q C 0.000 175.798 176.000 -0.336 0.000 1.003 801 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 801 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 802 V N 1.080 120.587 119.914 -0.678 0.000 2.789 802 V HA 0.458 4.577 4.120 -0.001 0.000 0.311 802 V C -1.280 174.517 176.094 -0.494 0.000 1.073 802 V CA -0.729 61.115 62.300 -0.760 0.000 0.921 802 V CB 2.146 33.195 31.823 -1.290 0.000 1.009 802 V HN 0.640 nan 8.190 nan 0.000 0.426 803 Q N 3.367 123.001 119.800 -0.276 0.000 2.377 803 Q HA 0.789 5.129 4.340 -0.001 0.000 0.271 803 Q C -1.569 174.362 176.000 -0.114 0.000 1.077 803 Q CA -0.546 55.178 55.803 -0.132 0.000 0.820 803 Q CB 2.375 31.072 28.738 -0.069 0.000 1.347 803 Q HN 0.437 nan 8.270 nan 0.000 0.444 804 L N 1.999 123.192 121.223 -0.050 0.000 2.362 804 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 804 L C -1.166 175.701 176.870 -0.005 0.000 0.998 804 L CA -0.442 54.368 54.840 -0.049 0.000 0.820 804 L CB 1.892 43.926 42.059 -0.042 0.000 1.270 804 L HN 0.604 nan 8.230 nan 0.000 0.415 805 Q N 1.935 121.728 119.800 -0.011 0.000 2.303 805 Q HA 0.506 4.846 4.340 -0.001 0.000 0.267 805 Q C -1.200 174.827 176.000 0.045 0.000 1.011 805 Q CA -0.415 55.402 55.803 0.023 0.000 0.740 805 Q CB 1.530 30.278 28.738 0.017 0.000 1.250 805 Q HN 0.546 nan 8.270 nan 0.000 0.458 806 E N 1.069 121.321 120.200 0.087 0.000 2.319 806 E HA 0.727 5.077 4.350 -0.001 0.000 0.268 806 E C -0.665 176.011 176.600 0.127 0.000 1.050 806 E CA -0.150 56.348 56.400 0.164 0.000 0.878 806 E CB 1.315 31.158 29.700 0.238 0.000 1.066 806 E HN 0.684 nan 8.360 nan 0.000 0.406 807 S N -0.383 115.402 115.700 0.141 0.000 2.636 807 S HA 0.689 5.159 4.470 -0.001 0.000 0.268 807 S C 0.525 175.163 174.600 0.064 0.000 1.159 807 S CA -0.487 57.764 58.200 0.084 0.000 0.815 807 S CB 1.342 64.582 63.200 0.066 0.000 1.130 807 S HN 0.993 nan 8.310 nan 0.000 0.471 808 G N -0.553 108.261 108.800 0.023 0.000 2.176 808 G HA2 0.047 4.007 3.960 -0.001 0.000 0.232 808 G HA3 0.047 4.007 3.960 -0.001 0.000 0.232 808 G C 0.754 175.616 174.900 -0.063 0.000 0.986 808 G CA 0.252 45.343 45.100 -0.016 0.000 0.643 808 G HN 1.582 nan 8.290 nan 0.000 0.522 809 G N -0.580 108.190 108.800 -0.050 0.000 2.683 809 G HA2 0.739 4.698 3.960 -0.001 0.000 0.260 809 G HA3 0.739 4.698 3.960 -0.001 0.000 0.260 809 G C 0.763 175.630 174.900 -0.055 0.000 1.238 809 G CA 1.149 46.206 45.100 -0.071 0.000 0.934 809 G HN 1.837 nan 8.290 nan 0.000 0.534 810 G N -1.715 107.054 108.800 -0.052 0.000 2.332 810 G HA2 0.437 4.396 3.960 -0.001 0.000 0.265 810 G HA3 0.437 4.396 3.960 -0.001 0.000 0.265 810 G C -1.719 173.162 174.900 -0.032 0.000 1.329 810 G CA -0.209 44.871 45.100 -0.034 0.000 0.949 810 G HN 1.361 nan 8.290 nan 0.000 0.476 811 L N 0.432 121.640 121.223 -0.025 0.000 2.307 811 L HA 0.899 5.238 4.340 -0.001 0.000 0.284 811 L C -0.323 176.532 176.870 -0.025 0.000 1.023 811 L CA -0.866 53.963 54.840 -0.018 0.000 0.810 811 L CB 1.520 43.574 42.059 -0.009 0.000 1.231 811 L HN 1.194 nan 8.230 nan 0.000 0.423 812 V N 5.122 125.022 119.914 -0.024 0.000 2.888 812 V HA 0.452 4.572 4.120 -0.001 0.000 0.309 812 V C -0.636 175.450 176.094 -0.013 0.000 1.114 812 V CA -0.565 61.719 62.300 -0.026 0.000 0.940 812 V CB 2.331 34.127 31.823 -0.045 0.000 1.021 812 V HN 0.890 nan 8.190 nan 0.000 0.426 813 Q N 3.215 123.009 119.800 -0.011 0.000 2.364 813 Q HA 0.489 4.828 4.340 -0.001 0.000 0.267 813 Q C 0.441 176.441 176.000 -0.001 0.000 0.999 813 Q CA 0.259 56.059 55.803 -0.004 0.000 0.886 813 Q CB 1.305 30.040 28.738 -0.006 0.000 1.243 813 Q HN 1.048 nan 8.270 nan 0.000 0.415 814 A N 1.507 124.331 122.820 0.007 0.000 2.565 814 A HA 0.305 4.624 4.320 -0.001 0.000 0.237 814 A C 1.248 178.837 177.584 0.008 0.000 1.053 814 A CA 0.911 52.955 52.037 0.013 0.000 0.755 814 A CB -0.528 18.480 19.000 0.015 0.000 0.980 814 A HN 1.027 nan 8.150 nan 0.000 0.506 815 G N 1.461 110.268 108.800 0.012 0.000 2.241 815 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.244 815 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.244 815 G C 1.061 175.961 174.900 0.000 0.000 0.998 815 G CA 0.555 45.660 45.100 0.007 0.000 0.621 815 G HN 1.984 nan 8.290 nan 0.000 0.519 816 G N -0.268 108.528 108.800 -0.006 0.000 2.588 816 G HA2 0.569 4.528 3.960 -0.001 0.000 0.278 816 G HA3 0.569 4.528 3.960 -0.001 0.000 0.278 816 G C 0.020 174.900 174.900 -0.032 0.000 1.307 816 G CA 0.818 45.906 45.100 -0.020 0.000 1.016 816 G HN 0.939 nan 8.290 nan 0.000 0.503 817 S N -1.344 114.323 115.700 -0.054 0.000 2.599 817 S HA 0.751 5.220 4.470 -0.001 0.000 0.294 817 S C -0.924 173.605 174.600 -0.119 0.000 1.094 817 S CA -0.491 57.658 58.200 -0.084 0.000 0.931 817 S CB 1.573 64.728 63.200 -0.076 0.000 1.093 817 S HN 0.449 nan 8.310 nan 0.000 0.488 818 L N 1.765 122.880 121.223 -0.179 0.000 2.549 818 L HA 0.510 4.850 4.340 -0.001 0.000 0.259 818 L C -1.129 175.582 176.870 -0.266 0.000 0.934 818 L CA -0.425 54.290 54.840 -0.209 0.000 0.865 818 L CB 2.099 44.012 42.059 -0.244 0.000 1.352 818 L HN 0.555 nan 8.230 nan 0.000 0.410 819 R N 4.649 125.024 120.500 -0.209 0.000 2.310 819 R HA 0.583 4.922 4.340 -0.001 0.000 0.324 819 R C -1.482 174.718 176.300 -0.166 0.000 0.955 819 R CA -0.571 55.412 56.100 -0.195 0.000 0.830 819 R CB 1.089 31.310 30.300 -0.132 0.000 1.154 819 R HN 0.585 nan 8.270 nan 0.000 0.458 820 L N 2.427 123.489 121.223 -0.269 0.000 2.357 820 L HA 0.416 4.755 4.340 -0.001 0.000 0.273 820 L C 0.079 176.994 176.870 0.075 0.000 1.080 820 L CA -0.543 54.164 54.840 -0.222 0.000 0.803 820 L CB 1.827 43.495 42.059 -0.651 0.000 1.174 820 L HN 0.584 nan 8.230 nan 0.000 0.443 821 S N 0.661 116.496 115.700 0.224 0.000 2.513 821 S HA 0.449 4.919 4.470 -0.001 0.000 0.299 821 S C -1.096 173.685 174.600 0.301 0.000 1.087 821 S CA -0.566 57.791 58.200 0.263 0.000 1.012 821 S CB 1.955 65.281 63.200 0.210 0.000 1.044 821 S HN 0.700 nan 8.310 nan 0.000 0.485 822 c N 3.789 122.479 118.600 0.150 0.000 2.383 822 c HA 0.590 5.159 4.570 -0.001 0.000 0.330 822 c C -0.433 173.595 174.090 -0.104 0.000 1.168 822 c CA -0.410 55.921 56.329 0.003 0.000 1.374 822 c CB 0.020 42.396 42.510 -0.224 0.000 2.014 822 c HN 0.987 nan 8.230 nan 0.000 0.439 823 Q N 4.276 124.036 119.800 -0.067 0.000 2.278 823 Q HA 0.690 5.029 4.340 -0.001 0.000 0.257 823 Q C -0.212 175.736 176.000 -0.087 0.000 0.928 823 Q CA -0.138 55.618 55.803 -0.079 0.000 0.932 823 Q CB 1.502 30.217 28.738 -0.039 0.000 1.221 823 Q HN 0.954 nan 8.270 nan 0.000 0.434 824 A N 3.118 125.875 122.820 -0.106 0.000 2.306 824 A HA 0.734 5.054 4.320 -0.001 0.000 0.314 824 A C -0.697 176.825 177.584 -0.103 0.000 1.164 824 A CA -0.243 51.720 52.037 -0.123 0.000 0.822 824 A CB 0.989 19.899 19.000 -0.149 0.000 1.130 824 A HN 0.865 nan 8.150 nan 0.000 0.496 825 S N 0.344 115.975 115.700 -0.116 0.000 2.661 825 S HA 0.943 5.412 4.470 -0.001 0.000 0.285 825 S C 0.362 174.885 174.600 -0.130 0.000 1.138 825 S CA 0.022 58.165 58.200 -0.094 0.000 0.855 825 S CB 1.112 64.275 63.200 -0.061 0.000 1.136 825 S HN 2.692 nan 8.310 nan 0.000 0.484 826 G N 1.589 110.333 108.800 -0.094 0.000 2.545 826 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.240 826 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.240 826 G C -0.855 173.983 174.900 -0.103 0.000 1.172 826 G CA -0.263 44.776 45.100 -0.102 0.000 0.949 826 G HN 0.863 nan 8.290 nan 0.000 0.574 827 N N 2.393 120.976 118.700 -0.195 0.000 3.124 827 N HA 0.232 4.971 4.740 -0.001 0.000 0.284 827 N C 1.845 177.068 175.510 -0.479 0.000 1.209 827 N CA -0.324 52.542 53.050 -0.306 0.000 1.149 827 N CB 0.238 38.455 38.487 -0.450 0.000 1.434 827 N HN 0.410 nan 8.380 nan 0.000 0.529 828 I N 0.506 120.954 120.570 -0.202 0.000 2.236 828 I HA -0.305 3.864 4.170 -0.001 0.000 0.249 828 I C 2.004 178.039 176.117 -0.137 0.000 1.102 828 I CA 1.201 62.413 61.300 -0.147 0.000 1.365 828 I CB -1.115 36.868 38.000 -0.028 0.000 1.051 828 I HN 0.334 nan 8.210 nan 0.000 0.420 829 F N 1.013 120.939 119.950 -0.040 0.000 2.408 829 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 829 F C 2.301 178.083 175.800 -0.031 0.000 1.090 829 F CA 0.920 58.903 58.000 -0.027 0.000 1.427 829 F CB -0.954 38.041 39.000 -0.008 0.000 1.070 829 F HN -0.124 nan 8.300 nan 0.000 0.549 830 R N 0.962 121.064 120.500 -0.663 0.000 2.240 830 R HA 0.214 4.554 4.340 -0.001 0.000 0.203 830 R C 0.530 176.709 176.300 -0.202 0.000 1.011 830 R CA 0.109 55.955 56.100 -0.423 0.000 1.007 830 R CB -0.220 29.791 30.300 -0.482 0.000 0.911 830 R HN 0.347 nan 8.270 nan 0.000 0.468 831 I N 1.648 122.111 120.570 -0.179 0.000 2.556 831 I HA -0.084 4.086 4.170 -0.001 0.000 0.284 831 I C 0.966 177.031 176.117 -0.086 0.000 1.114 831 I CA 0.069 61.304 61.300 -0.108 0.000 1.418 831 I CB 0.697 38.625 38.000 -0.121 0.000 1.394 831 I HN 0.022 nan 8.210 nan 0.000 0.552 832 N N 3.698 122.352 118.700 -0.078 0.000 1.862 832 N HA 0.118 4.857 4.740 -0.001 0.000 0.179 832 N C -0.466 175.004 175.510 -0.065 0.000 1.263 832 N CA -0.064 52.944 53.050 -0.071 0.000 1.036 832 N CB 0.337 38.777 38.487 -0.078 0.000 1.292 832 N HN 0.444 nan 8.380 nan 0.000 0.382 833 D N 0.498 120.858 120.400 -0.067 0.000 2.362 833 D HA 0.226 4.865 4.640 -0.001 0.000 0.242 833 D C -0.246 176.002 176.300 -0.087 0.000 1.132 833 D CA 0.669 54.629 54.000 -0.067 0.000 0.907 833 D CB 0.660 41.422 40.800 -0.063 0.000 1.195 833 D HN 0.289 nan 8.370 nan 0.000 0.429 834 M N 0.178 119.724 119.600 -0.091 0.000 2.658 834 M HA 0.661 5.141 4.480 -0.001 0.000 0.295 834 M C 0.089 176.318 176.300 -0.118 0.000 1.248 834 M CA -0.725 54.498 55.300 -0.128 0.000 0.843 834 M CB 2.836 35.346 32.600 -0.150 0.000 1.749 834 M HN 0.450 nan 8.290 nan 0.000 0.464 835 G N 0.212 108.915 108.800 -0.162 0.000 2.608 835 G HA2 0.645 4.605 3.960 -0.001 0.000 0.291 835 G HA3 0.645 4.605 3.960 -0.001 0.000 0.291 835 G C -2.844 171.970 174.900 -0.144 0.000 1.425 835 G CA -0.638 44.401 45.100 -0.102 0.000 0.787 835 G HN 0.695 nan 8.290 nan 0.000 0.484 836 W N -0.127 121.229 121.300 0.094 0.000 2.587 836 W HA 0.707 5.367 4.660 -0.000 0.000 0.324 836 W C -1.076 175.542 176.519 0.164 0.000 1.040 836 W CA -0.579 56.910 57.345 0.239 0.000 1.222 836 W CB 1.918 31.531 29.460 0.255 0.000 1.381 836 W HN 0.434 nan 8.180 nan 0.000 0.483 837 Y N 1.954 122.572 120.300 0.529 0.000 2.587 837 Y HA 0.667 5.217 4.550 -0.001 0.000 0.337 837 Y C 0.326 176.425 175.900 0.331 0.000 1.065 837 Y CA -1.532 56.809 58.100 0.402 0.000 1.126 837 Y CB 1.931 40.663 38.460 0.454 0.000 1.279 837 Y HN 0.379 nan 8.280 nan 0.000 0.489 838 R N 0.880 121.535 120.500 0.257 0.000 2.740 838 R HA 0.667 5.006 4.340 -0.001 0.000 0.273 838 R C -1.895 174.437 176.300 0.054 0.000 0.998 838 R CA -1.124 54.931 56.100 -0.075 0.000 0.900 838 R CB 2.116 31.970 30.300 -0.743 0.000 1.223 838 R HN 0.699 nan 8.270 nan 0.000 0.466 839 Q N 2.207 122.038 119.800 0.052 0.000 2.414 839 Q HA 0.488 4.828 4.340 -0.001 0.000 0.256 839 Q C -1.400 174.624 176.000 0.041 0.000 0.974 839 Q CA -0.452 55.398 55.803 0.078 0.000 0.723 839 Q CB 2.037 30.864 28.738 0.149 0.000 1.281 839 Q HN 0.842 nan 8.270 nan 0.000 0.470 840 A N 4.395 127.226 122.820 0.019 0.000 2.366 840 A HA 0.550 4.870 4.320 -0.001 0.000 0.249 840 A C -2.267 175.337 177.584 0.034 0.000 1.084 840 A CA -1.205 50.850 52.037 0.029 0.000 0.794 840 A CB -0.162 18.855 19.000 0.029 0.000 1.034 840 A HN 0.630 nan 8.150 nan 0.000 0.491 841 P HA 0.229 nan 4.420 nan 0.000 0.258 841 P C 0.986 178.299 177.300 0.022 0.000 1.187 841 P CA 1.941 65.059 63.100 0.030 0.000 0.767 841 P CB 0.375 32.093 31.700 0.030 0.000 0.770 842 G N 2.232 111.043 108.800 0.017 0.000 2.268 842 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.240 842 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.240 842 G C 0.392 175.297 174.900 0.009 0.000 1.010 842 G CA 0.291 45.398 45.100 0.011 0.000 0.618 842 G HN 0.580 nan 8.290 nan 0.000 0.516 843 T N 0.473 115.035 114.554 0.013 0.000 2.897 843 T HA 0.604 4.953 4.350 -0.001 0.000 0.278 843 T C 0.160 174.864 174.700 0.007 0.000 0.981 843 T CA 0.152 62.258 62.100 0.011 0.000 0.973 843 T CB 1.884 70.762 68.868 0.016 0.000 1.092 843 T HN 0.545 nan 8.240 nan 0.000 0.543 844 Q N 0.719 120.524 119.800 0.008 0.000 2.312 844 Q HA 0.271 4.611 4.340 -0.001 0.000 0.236 844 Q C -0.059 175.953 176.000 0.020 0.000 0.965 844 Q CA -0.444 55.360 55.803 0.003 0.000 0.894 844 Q CB 0.629 29.371 28.738 0.006 0.000 1.225 844 Q HN 0.495 nan 8.270 nan 0.000 0.478 845 R N 1.918 122.422 120.500 0.006 0.000 2.484 845 R HA 0.058 4.397 4.340 -0.001 0.000 0.293 845 R C -0.623 175.771 176.300 0.156 0.000 1.023 845 R CA 0.288 56.421 56.100 0.054 0.000 1.037 845 R CB 0.247 30.506 30.300 -0.068 0.000 0.951 845 R HN 0.830 nan 8.270 nan 0.000 0.418 846 E N 4.734 125.055 120.200 0.201 0.000 2.266 846 E HA 0.200 4.550 4.350 -0.001 0.000 0.268 846 E C -0.945 175.741 176.600 0.144 0.000 0.879 846 E CA -0.905 55.602 56.400 0.178 0.000 0.762 846 E CB 1.419 31.168 29.700 0.081 0.000 1.199 846 E HN 0.415 nan 8.360 nan 0.000 0.422 847 L N 4.303 125.498 121.223 -0.047 0.000 2.462 847 L HA 0.042 4.382 4.340 -0.001 0.000 0.272 847 L C 0.179 176.954 176.870 -0.159 0.000 1.166 847 L CA 0.090 54.656 54.840 -0.457 0.000 0.880 847 L CB 1.168 42.967 42.059 -0.433 0.000 1.142 847 L HN 0.719 nan 8.230 nan 0.000 0.473 848 V N 4.898 124.762 119.914 -0.084 0.000 3.048 848 V HA 0.335 4.454 4.120 -0.001 0.000 0.241 848 V C 0.487 176.662 176.094 0.135 0.000 1.129 848 V CA 0.894 63.257 62.300 0.105 0.000 1.128 848 V CB 0.914 32.901 31.823 0.273 0.000 0.849 848 V HN 0.854 nan 8.190 nan 0.000 0.475 849 A N -0.730 122.139 122.820 0.081 0.000 2.589 849 A HA 0.895 5.215 4.320 -0.001 0.000 0.296 849 A C -1.069 176.472 177.584 -0.071 0.000 1.062 849 A CA 0.173 52.188 52.037 -0.036 0.000 0.686 849 A CB 1.593 20.671 19.000 0.130 0.000 1.282 849 A HN 0.651 nan 8.150 nan 0.000 0.404 850 A N 0.821 123.525 122.820 -0.194 0.000 2.539 850 A HA 0.900 5.219 4.320 -0.001 0.000 0.296 850 A C -1.196 176.313 177.584 -0.125 0.000 1.073 850 A CA -0.365 51.596 52.037 -0.127 0.000 0.700 850 A CB 1.214 20.137 19.000 -0.128 0.000 1.296 850 A HN 1.873 nan 8.150 nan 0.000 0.405 851 I N 1.025 121.554 120.570 -0.068 0.000 2.722 851 I HA 0.581 4.751 4.170 -0.001 0.000 0.295 851 I C 0.176 176.270 176.117 -0.038 0.000 1.161 851 I CA -0.223 61.052 61.300 -0.043 0.000 1.032 851 I CB 2.478 40.480 38.000 0.003 0.000 1.244 851 I HN 0.932 nan 8.210 nan 0.000 0.421 852 T N 1.500 116.037 114.554 -0.028 0.000 2.881 852 T HA 0.254 4.603 4.350 -0.001 0.000 0.278 852 T C 1.278 175.969 174.700 -0.015 0.000 0.982 852 T CA 0.054 62.139 62.100 -0.026 0.000 0.989 852 T CB 1.521 70.376 68.868 -0.021 0.000 1.058 852 T HN 0.716 nan 8.240 nan 0.000 0.529 853 S N 0.349 116.038 115.700 -0.017 0.000 2.400 853 S HA -0.028 4.441 4.470 -0.001 0.000 0.232 853 S C 2.175 176.776 174.600 0.002 0.000 1.025 853 S CA 1.032 59.226 58.200 -0.009 0.000 0.993 853 S CB -1.349 61.844 63.200 -0.012 0.000 0.808 853 S HN 1.079 nan 8.310 nan 0.000 0.478 854 G N 0.247 109.048 108.800 0.003 0.000 2.712 854 G HA2 0.411 4.371 3.960 -0.001 0.000 0.212 854 G HA3 0.411 4.371 3.960 -0.001 0.000 0.212 854 G C 1.024 175.934 174.900 0.017 0.000 1.142 854 G CA 0.129 45.234 45.100 0.010 0.000 0.789 854 G HN 1.488 nan 8.290 nan 0.000 0.535 855 G N -0.919 107.891 108.800 0.017 0.000 2.168 855 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.197 855 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.197 855 G C 0.315 175.231 174.900 0.027 0.000 0.997 855 G CA 0.098 45.215 45.100 0.029 0.000 0.658 855 G HN 0.542 nan 8.290 nan 0.000 0.513 856 S N 1.338 117.045 115.700 0.012 0.000 2.531 856 S HA 0.604 5.074 4.470 -0.001 0.000 0.279 856 S C 0.637 175.229 174.600 -0.013 0.000 1.305 856 S CA 0.646 58.851 58.200 0.008 0.000 1.058 856 S CB 1.310 64.510 63.200 0.000 0.000 0.899 856 S HN 1.162 nan 8.310 nan 0.000 0.493 857 T N 0.228 114.774 114.554 -0.014 0.000 2.916 857 T HA 0.789 5.139 4.350 -0.001 0.000 0.292 857 T C -1.011 173.599 174.700 -0.149 0.000 1.064 857 T CA -1.154 60.883 62.100 -0.105 0.000 1.011 857 T CB 1.634 70.457 68.868 -0.074 0.000 1.152 857 T HN 0.685 nan 8.240 nan 0.000 0.510 858 K N 0.231 120.412 120.400 -0.364 0.000 2.551 858 K HA 0.619 4.939 4.320 -0.001 0.000 0.269 858 K C -2.126 174.151 176.600 -0.539 0.000 0.949 858 K CA -1.091 55.032 56.287 -0.274 0.000 0.849 858 K CB 1.651 34.083 32.500 -0.113 0.000 1.411 858 K HN 0.686 nan 8.250 nan 0.000 0.432 859 Y N -0.095 120.219 120.300 0.023 0.000 2.534 859 Y HA 0.513 5.063 4.550 -0.001 0.000 0.345 859 Y C -0.297 175.599 175.900 -0.006 0.000 1.031 859 Y CA -0.970 57.143 58.100 0.021 0.000 1.022 859 Y CB 2.517 40.991 38.460 0.024 0.000 1.292 859 Y HN 0.875 nan 8.280 nan 0.000 0.459 860 A N 1.408 124.311 122.820 0.138 0.000 2.462 860 A HA 0.138 4.458 4.320 -0.001 0.000 0.243 860 A C 0.850 178.459 177.584 0.042 0.000 1.076 860 A CA -0.196 51.877 52.037 0.059 0.000 0.773 860 A CB 0.137 19.152 19.000 0.025 0.000 1.010 860 A HN 0.906 nan 8.150 nan 0.000 0.493 861 D N 1.445 121.854 120.400 0.015 0.000 2.190 861 D HA -0.177 4.463 4.640 -0.001 0.000 0.200 861 D C 2.227 178.495 176.300 -0.052 0.000 0.992 861 D CA 2.052 56.046 54.000 -0.011 0.000 0.854 861 D CB -0.165 40.630 40.800 -0.008 0.000 0.936 861 D HN 0.715 nan 8.370 nan 0.000 0.462 862 S N 0.086 115.748 115.700 -0.064 0.000 2.447 862 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 862 S C 2.002 176.476 174.600 -0.209 0.000 1.006 862 S CA 1.192 59.330 58.200 -0.103 0.000 0.957 862 S CB -0.173 62.981 63.200 -0.078 0.000 0.773 862 S HN 0.268 nan 8.310 nan 0.000 0.507 863 V N -2.670 117.083 119.914 -0.268 0.000 3.604 863 V HA 0.441 4.561 4.120 -0.001 0.000 0.277 863 V C 0.458 176.338 176.094 -0.356 0.000 1.399 863 V CA -0.491 61.478 62.300 -0.551 0.000 1.034 863 V CB -0.672 30.583 31.823 -0.947 0.000 0.824 863 V HN 0.262 nan 8.190 nan 0.000 0.439 864 K N 1.355 121.639 120.400 -0.194 0.000 2.489 864 K HA 0.406 4.725 4.320 -0.001 0.000 0.278 864 K C 1.358 177.829 176.600 -0.216 0.000 1.000 864 K CA 1.371 57.524 56.287 -0.224 0.000 1.012 864 K CB 0.291 32.738 32.500 -0.087 0.000 0.903 864 K HN 0.780 nan 8.250 nan 0.000 0.485 865 G N 3.632 112.270 108.800 -0.268 0.000 2.253 865 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 865 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.251 865 G C 0.955 175.790 174.900 -0.109 0.000 0.998 865 G CA 0.500 45.502 45.100 -0.164 0.000 0.621 865 G HN 0.706 nan 8.290 nan 0.000 0.524 866 R N -1.277 119.166 120.500 -0.094 0.000 2.221 866 R HA 0.372 4.711 4.340 -0.001 0.000 0.195 866 R C 0.120 176.598 176.300 0.297 0.000 0.956 866 R CA 0.302 56.435 56.100 0.055 0.000 1.064 866 R CB 0.343 30.657 30.300 0.024 0.000 1.049 866 R HN 0.264 nan 8.270 nan 0.000 0.534 867 F N 0.839 120.710 119.950 -0.132 0.000 2.450 867 F HA 0.407 4.933 4.527 -0.001 0.000 0.332 867 F C 0.124 175.864 175.800 -0.100 0.000 1.093 867 F CA -1.150 56.806 58.000 -0.072 0.000 1.003 867 F CB 1.987 41.010 39.000 0.039 0.000 1.151 867 F HN -0.296 nan 8.300 nan 0.000 0.474 868 T N 4.375 119.040 114.554 0.185 0.000 2.841 868 T HA 0.493 4.842 4.350 -0.001 0.000 0.285 868 T C -0.511 174.366 174.700 0.295 0.000 0.991 868 T CA -0.411 61.833 62.100 0.240 0.000 0.966 868 T CB 1.676 70.609 68.868 0.108 0.000 0.962 868 T HN 0.490 nan 8.240 nan 0.000 0.438 869 I N 3.560 124.389 120.570 0.432 0.000 2.385 869 I HA 0.652 4.822 4.170 -0.001 0.000 0.294 869 I C 0.005 176.280 176.117 0.263 0.000 0.988 869 I CA 0.135 61.626 61.300 0.319 0.000 1.265 869 I CB 0.729 38.898 38.000 0.282 0.000 1.388 869 I HN 0.859 nan 8.210 nan 0.000 0.480 870 S N 6.223 122.089 115.700 0.276 0.000 2.688 870 S HA 0.669 5.138 4.470 -0.001 0.000 0.275 870 S C -1.335 173.428 174.600 0.271 0.000 1.175 870 S CA -1.022 57.324 58.200 0.243 0.000 0.818 870 S CB 1.992 65.327 63.200 0.225 0.000 1.157 870 S HN 0.717 nan 8.310 nan 0.000 0.482 871 K N -0.306 120.231 120.400 0.227 0.000 2.508 871 K HA 0.668 4.988 4.320 -0.001 0.000 0.260 871 K C -2.211 174.508 176.600 0.198 0.000 0.949 871 K CA -0.710 55.673 56.287 0.159 0.000 0.834 871 K CB 2.037 34.577 32.500 0.067 0.000 1.365 871 K HN 0.497 nan 8.250 nan 0.000 0.437 872 D N 1.546 122.045 120.400 0.165 0.000 2.440 872 D HA 0.213 4.853 4.640 -0.001 0.000 0.252 872 D C -0.169 176.173 176.300 0.070 0.000 1.180 872 D CA -0.419 53.678 54.000 0.161 0.000 0.894 872 D CB 0.931 41.894 40.800 0.272 0.000 1.111 872 D HN 0.685 nan 8.370 nan 0.000 0.544 873 N N 1.924 120.656 118.700 0.053 0.000 2.104 873 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 873 N C 1.558 177.084 175.510 0.026 0.000 1.024 873 N CA 1.271 54.338 53.050 0.028 0.000 0.853 873 N CB 0.267 38.770 38.487 0.028 0.000 1.008 873 N HN 0.481 nan 8.380 nan 0.000 0.424 874 A N 1.269 124.111 122.820 0.037 0.000 2.019 874 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 874 A C 1.865 179.468 177.584 0.031 0.000 1.164 874 A CA 1.347 53.404 52.037 0.033 0.000 0.644 874 A CB -0.101 18.921 19.000 0.037 0.000 0.805 874 A HN 0.244 nan 8.150 nan 0.000 0.449 875 K N -0.920 119.504 120.400 0.040 0.000 2.358 875 K HA 0.079 4.399 4.320 -0.001 0.000 0.197 875 K C -0.268 176.330 176.600 -0.002 0.000 1.025 875 K CA 0.057 56.364 56.287 0.034 0.000 1.104 875 K CB 0.273 32.818 32.500 0.075 0.000 0.855 875 K HN 0.385 nan 8.250 nan 0.000 0.531 876 N N 1.760 120.452 118.700 -0.014 0.000 2.721 876 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 876 N C -0.610 174.846 175.510 -0.090 0.000 1.072 876 N CA 1.641 54.664 53.050 -0.045 0.000 0.710 876 N CB -1.288 37.173 38.487 -0.043 0.000 0.993 876 N HN 0.380 nan 8.380 nan 0.000 0.547 877 T N -2.096 112.383 114.554 -0.126 0.000 2.876 877 T HA 0.667 5.017 4.350 -0.001 0.000 0.289 877 T C -0.271 174.191 174.700 -0.397 0.000 1.014 877 T CA -0.467 61.473 62.100 -0.267 0.000 0.986 877 T CB 2.144 70.827 68.868 -0.307 0.000 1.021 877 T HN 0.163 nan 8.240 nan 0.000 0.458 878 V N 2.745 122.436 119.914 -0.371 0.000 2.667 878 V HA 0.825 4.944 4.120 -0.001 0.000 0.308 878 V C -1.571 174.431 176.094 -0.154 0.000 1.048 878 V CA -0.996 61.175 62.300 -0.215 0.000 0.928 878 V CB 0.922 32.713 31.823 -0.054 0.000 1.004 878 V HN 0.897 nan 8.190 nan 0.000 0.444 879 Y N 3.068 123.567 120.300 0.332 0.000 2.524 879 Y HA 0.800 5.350 4.550 -0.001 0.000 0.344 879 Y C -0.406 175.607 175.900 0.187 0.000 1.012 879 Y CA -1.170 57.084 58.100 0.256 0.000 1.068 879 Y CB 2.147 40.663 38.460 0.094 0.000 1.249 879 Y HN 0.685 nan 8.280 nan 0.000 0.468 880 L N 2.771 123.944 121.223 -0.084 0.000 2.345 880 L HA 0.456 4.795 4.340 -0.001 0.000 0.274 880 L C -0.942 175.702 176.870 -0.376 0.000 0.999 880 L CA -0.736 53.835 54.840 -0.449 0.000 0.849 880 L CB 1.183 42.464 42.059 -1.297 0.000 1.220 880 L HN 0.629 nan 8.230 nan 0.000 0.422 881 Q N 4.969 124.646 119.800 -0.206 0.000 2.337 881 Q HA 0.472 4.811 4.340 -0.001 0.000 0.255 881 Q C -1.231 174.568 176.000 -0.335 0.000 0.997 881 Q CA 0.450 56.121 55.803 -0.221 0.000 0.925 881 Q CB 0.768 29.443 28.738 -0.105 0.000 1.212 881 Q HN 0.629 nan 8.270 nan 0.000 0.436 882 M N 4.218 123.524 119.600 -0.489 0.000 2.047 882 M HA 0.421 4.901 4.480 -0.001 0.000 0.342 882 M C -0.693 175.468 176.300 -0.232 0.000 1.058 882 M CA -0.629 54.266 55.300 -0.675 0.000 0.991 882 M CB 0.958 32.878 32.600 -1.133 0.000 1.474 882 M HN 0.437 nan 8.290 nan 0.000 0.419 883 N N 0.607 119.296 118.700 -0.017 0.000 2.485 883 N HA 0.366 5.105 4.740 -0.001 0.000 0.280 883 N C -0.057 175.507 175.510 0.089 0.000 1.205 883 N CA -0.352 52.710 53.050 0.019 0.000 0.959 883 N CB 1.439 39.934 38.487 0.013 0.000 1.206 883 N HN 0.609 nan 8.380 nan 0.000 0.545 884 S N -0.110 115.616 115.700 0.043 0.000 3.477 884 S HA -0.163 4.306 4.470 -0.001 0.000 0.371 884 S C -0.005 174.643 174.600 0.079 0.000 0.965 884 S CA 0.035 58.262 58.200 0.045 0.000 1.239 884 S CB -1.136 62.084 63.200 0.033 0.000 0.918 884 S HN 0.335 nan 8.310 nan 0.000 0.498 885 L N 1.418 122.688 121.223 0.078 0.000 2.490 885 L HA 0.287 4.627 4.340 -0.001 0.000 0.274 885 L C 0.788 177.704 176.870 0.076 0.000 1.201 885 L CA 1.108 56.012 54.840 0.108 0.000 0.869 885 L CB 0.221 42.312 42.059 0.053 0.000 1.123 885 L HN 0.343 nan 8.230 nan 0.000 0.484 886 K N 5.064 125.517 120.400 0.089 0.000 2.208 886 K HA 0.422 4.741 4.320 -0.001 0.000 0.247 886 K C -1.722 174.918 176.600 0.067 0.000 0.953 886 K CA -1.503 54.819 56.287 0.058 0.000 0.837 886 K CB 0.729 33.253 32.500 0.041 0.000 1.131 886 K HN 0.188 nan 8.250 nan 0.000 0.431 887 P HA -0.222 nan 4.420 nan 0.000 0.217 887 P C -0.073 177.265 177.300 0.064 0.000 1.148 887 P CA 1.405 64.535 63.100 0.050 0.000 0.834 887 P CB 0.200 31.921 31.700 0.035 0.000 0.783 888 E N -1.095 119.141 120.200 0.060 0.000 2.482 888 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 888 E C 1.115 177.774 176.600 0.099 0.000 1.047 888 E CA 0.569 57.006 56.400 0.062 0.000 0.869 888 E CB -0.677 29.045 29.700 0.037 0.000 0.836 888 E HN 0.340 nan 8.360 nan 0.000 0.520 889 D N 0.476 120.964 120.400 0.147 0.000 2.355 889 D HA -0.029 4.611 4.640 -0.001 0.000 0.218 889 D C 0.019 176.507 176.300 0.312 0.000 1.004 889 D CA 0.452 54.616 54.000 0.274 0.000 0.880 889 D CB -0.032 40.986 40.800 0.363 0.000 0.911 889 D HN 0.029 nan 8.370 nan 0.000 0.528 890 T N 1.570 116.239 114.554 0.193 0.000 2.831 890 T HA 0.372 4.721 4.350 -0.001 0.000 0.291 890 T C 0.227 175.032 174.700 0.175 0.000 0.981 890 T CA 0.171 62.376 62.100 0.174 0.000 1.174 890 T CB 0.560 69.489 68.868 0.101 0.000 0.929 890 T HN 0.168 nan 8.240 nan 0.000 0.532 891 A N 3.223 126.181 122.820 0.229 0.000 2.522 891 A HA 0.570 4.890 4.320 -0.001 0.000 0.291 891 A C -1.020 176.661 177.584 0.161 0.000 1.039 891 A CA -0.845 51.261 52.037 0.115 0.000 0.643 891 A CB 0.814 19.754 19.000 -0.101 0.000 1.310 891 A HN 0.548 nan 8.150 nan 0.000 0.436 892 V N 1.480 121.427 119.914 0.056 0.000 2.432 892 V HA 0.354 4.474 4.120 -0.001 0.000 0.271 892 V C -0.905 175.146 176.094 -0.070 0.000 1.046 892 V CA 0.122 62.418 62.300 -0.007 0.000 0.945 892 V CB 0.065 31.825 31.823 -0.106 0.000 0.992 892 V HN 0.624 nan 8.190 nan 0.000 0.471 893 Y N 4.524 124.791 120.300 -0.056 0.000 2.320 893 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 893 Y C -0.258 175.717 175.900 0.125 0.000 1.055 893 Y CA -0.638 57.559 58.100 0.162 0.000 1.143 893 Y CB 1.091 39.655 38.460 0.173 0.000 1.193 893 Y HN 0.527 nan 8.280 nan 0.000 0.477 894 Y N 1.493 122.138 120.300 0.574 0.000 2.364 894 Y HA 0.414 4.964 4.550 -0.000 0.000 0.340 894 Y C 0.018 176.164 175.900 0.411 0.000 0.975 894 Y CA -1.015 57.370 58.100 0.475 0.000 1.089 894 Y CB 1.419 40.124 38.460 0.408 0.000 1.192 894 Y HN 0.646 nan 8.280 nan 0.000 0.454 895 c N 3.261 121.963 118.600 0.170 0.000 2.536 895 c HA 0.902 5.472 4.570 -0.001 0.000 0.396 895 c C 0.128 174.162 174.090 -0.094 0.000 1.279 895 c CA -0.137 55.956 56.329 -0.394 0.000 2.148 895 c CB -1.116 41.022 42.510 -0.619 0.000 2.584 895 c HN 0.896 nan 8.230 nan 0.000 0.579 896 A N 3.683 126.343 122.820 -0.267 0.000 2.539 896 A HA 0.936 5.256 4.320 -0.001 0.000 0.296 896 A C -0.938 176.450 177.584 -0.327 0.000 1.073 896 A CA -0.041 51.733 52.037 -0.437 0.000 0.700 896 A CB 1.411 19.990 19.000 -0.701 0.000 1.296 896 A HN 1.989 nan 8.150 nan 0.000 0.405 897 A N 0.756 123.390 122.820 -0.309 0.000 2.422 897 A HA 0.696 5.016 4.320 -0.001 0.000 0.302 897 A C -0.613 176.881 177.584 -0.150 0.000 1.041 897 A CA -0.391 51.550 52.037 -0.159 0.000 0.708 897 A CB 1.075 20.043 19.000 -0.055 0.000 1.257 897 A HN 0.885 nan 8.150 nan 0.000 0.414 898 E N 1.834 121.959 120.200 -0.125 0.000 2.283 898 E HA 0.168 4.518 4.350 -0.001 0.000 0.278 898 E C -1.024 175.537 176.600 -0.064 0.000 1.027 898 E CA -0.460 55.864 56.400 -0.127 0.000 0.843 898 E CB 0.784 30.420 29.700 -0.107 0.000 1.062 898 E HN 0.646 nan 8.360 nan 0.000 0.401 899 D N 3.242 123.588 120.400 -0.090 0.000 2.264 899 D HA 0.023 4.663 4.640 -0.001 0.000 0.250 899 D C 1.221 177.468 176.300 -0.088 0.000 1.113 899 D CA -0.219 53.767 54.000 -0.024 0.000 0.871 899 D CB 0.893 41.675 40.800 -0.030 0.000 1.167 899 D HN 0.610 nan 8.370 nan 0.000 0.447 900 R N 3.586 123.986 120.500 -0.166 0.000 2.193 900 R HA -0.128 4.212 4.340 -0.001 0.000 0.229 900 R C 0.692 176.834 176.300 -0.264 0.000 1.110 900 R CA 1.114 57.064 56.100 -0.249 0.000 0.988 900 R CB -0.240 29.854 30.300 -0.342 0.000 0.871 900 R HN 0.493 nan 8.270 nan 0.000 0.458 901 H N 0.301 119.368 119.070 -0.006 0.000 2.539 901 H HA 0.265 4.821 4.556 -0.001 0.000 0.269 901 H C 0.045 175.358 175.328 -0.024 0.000 0.980 901 H CA 0.246 56.292 56.048 -0.004 0.000 1.152 901 H CB 0.463 30.230 29.762 0.008 0.000 1.407 901 H HN 0.125 nan 8.280 nan 0.000 0.564 902 R N 1.159 121.676 120.500 0.028 0.000 2.754 902 R HA 0.203 4.542 4.340 -0.001 0.000 0.255 902 R C -0.324 175.948 176.300 -0.047 0.000 1.723 902 R CA -0.232 55.860 56.100 -0.014 0.000 1.596 902 R CB 0.510 30.785 30.300 -0.042 0.000 1.424 902 R HN 0.142 nan 8.270 nan 0.000 0.662 903 I N -2.063 118.485 120.570 -0.036 0.000 2.779 903 I HA 0.563 4.732 4.170 -0.001 0.000 0.285 903 I C 1.155 177.247 176.117 -0.042 0.000 1.134 903 I CA 0.606 61.879 61.300 -0.046 0.000 1.398 903 I CB 0.969 38.947 38.000 -0.037 0.000 1.404 903 I HN 0.527 nan 8.210 nan 0.000 0.587 904 G N 2.889 111.663 108.800 -0.044 0.000 2.195 904 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.246 904 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.246 904 G C 0.275 175.153 174.900 -0.037 0.000 0.984 904 G CA 0.279 45.359 45.100 -0.033 0.000 0.633 904 G HN 1.296 nan 8.290 nan 0.000 0.525 905 T N -2.397 112.119 114.554 -0.064 0.000 2.916 905 T HA 0.697 5.046 4.350 -0.001 0.000 0.292 905 T C -0.089 174.518 174.700 -0.155 0.000 1.064 905 T CA -0.243 61.807 62.100 -0.083 0.000 1.011 905 T CB 2.508 71.331 68.868 -0.075 0.000 1.152 905 T HN 0.864 nan 8.240 nan 0.000 0.510 906 V N 2.301 122.086 119.914 -0.214 0.000 2.521 906 V HA 0.406 4.526 4.120 -0.001 0.000 0.286 906 V C 1.596 177.438 176.094 -0.421 0.000 1.034 906 V CA 0.765 62.814 62.300 -0.418 0.000 1.045 906 V CB 0.632 31.991 31.823 -0.774 0.000 0.974 906 V HN 1.210 nan 8.190 nan 0.000 0.480 907 G N 4.058 112.560 108.800 -0.497 0.000 2.510 907 G HA2 0.067 4.027 3.960 -0.001 0.000 0.212 907 G HA3 0.067 4.027 3.960 -0.001 0.000 0.212 907 G C 0.049 174.339 174.900 -1.016 0.000 1.151 907 G CA 0.246 44.886 45.100 -0.767 0.000 0.817 907 G HN 0.589 nan 8.290 nan 0.000 0.534 908 Y N -2.001 118.109 120.300 -0.316 0.000 2.457 908 Y HA 0.582 5.132 4.550 -0.001 0.000 0.343 908 Y C -1.218 174.463 175.900 -0.366 0.000 0.994 908 Y CA -1.619 56.342 58.100 -0.232 0.000 1.031 908 Y CB 1.506 39.869 38.460 -0.161 0.000 1.246 908 Y HN 0.050 nan 8.280 nan 0.000 0.449 909 W N 0.902 122.234 121.300 0.053 0.000 2.736 909 W HA 0.690 5.350 4.660 -0.001 0.000 0.335 909 W C 0.414 176.961 176.519 0.047 0.000 1.059 909 W CA -0.942 56.406 57.345 0.005 0.000 1.226 909 W CB 1.930 31.360 29.460 -0.051 0.000 1.416 909 W HN 0.742 nan 8.180 nan 0.000 0.505 910 G N 0.989 109.999 108.800 0.349 0.000 2.621 910 G HA2 0.177 4.136 3.960 -0.001 0.000 0.271 910 G HA3 0.177 4.136 3.960 -0.001 0.000 0.271 910 G C 0.494 175.583 174.900 0.315 0.000 1.236 910 G CA -0.392 44.857 45.100 0.248 0.000 0.958 910 G HN 0.508 nan 8.290 nan 0.000 0.512 911 Q N -0.476 119.446 119.800 0.203 0.000 2.424 911 Q HA 0.241 4.581 4.340 -0.001 0.000 0.204 911 Q C 1.031 177.100 176.000 0.116 0.000 0.933 911 Q CA 0.660 56.569 55.803 0.178 0.000 0.929 911 Q CB -0.118 28.680 28.738 0.101 0.000 1.037 911 Q HN 1.578 nan 8.270 nan 0.000 0.511 912 G N 0.607 109.409 108.800 0.002 0.000 2.712 912 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.686 912 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.686 912 G C -1.099 173.712 174.900 -0.149 0.000 1.181 912 G CA -0.228 44.627 45.100 -0.409 0.000 0.762 912 G HN 0.253 nan 8.290 nan 0.000 0.641 913 T N 0.184 114.685 114.554 -0.087 0.000 2.881 913 T HA 0.579 4.929 4.350 -0.001 0.000 0.290 913 T C -0.061 174.660 174.700 0.036 0.000 1.000 913 T CA -0.230 61.877 62.100 0.012 0.000 0.978 913 T CB 1.664 70.578 68.868 0.075 0.000 0.997 913 T HN 1.055 nan 8.240 nan 0.000 0.443 914 Q N 3.381 123.194 119.800 0.022 0.000 2.296 914 Q HA 0.509 4.849 4.340 -0.001 0.000 0.262 914 Q C -1.276 174.750 176.000 0.044 0.000 0.981 914 Q CA -0.108 55.724 55.803 0.049 0.000 0.905 914 Q CB 0.697 29.452 28.738 0.027 0.000 1.186 914 Q HN 0.505 nan 8.270 nan 0.000 0.399 915 V N 4.750 124.722 119.914 0.096 0.000 2.378 915 V HA 0.455 4.574 4.120 -0.001 0.000 0.288 915 V C -0.530 175.606 176.094 0.070 0.000 1.016 915 V CA -0.646 61.667 62.300 0.021 0.000 0.840 915 V CB 1.890 33.645 31.823 -0.113 0.000 0.994 915 V HN 0.879 nan 8.190 nan 0.000 0.431 916 T N 4.688 119.259 114.554 0.029 0.000 2.786 916 T HA 0.514 4.864 4.350 -0.001 0.000 0.283 916 T C -0.335 174.379 174.700 0.024 0.000 0.992 916 T CA -0.348 61.774 62.100 0.038 0.000 0.954 916 T CB 1.482 70.366 68.868 0.026 0.000 0.934 916 T HN 0.318 nan 8.240 nan 0.000 0.440 917 V N 4.259 124.196 119.914 0.040 0.000 2.347 917 V HA 0.459 4.578 4.120 -0.001 0.000 0.280 917 V C 0.590 176.700 176.094 0.027 0.000 1.021 917 V CA -0.881 61.437 62.300 0.031 0.000 0.847 917 V CB 1.155 33.007 31.823 0.048 0.000 0.990 917 V HN 1.040 nan 8.190 nan 0.000 0.444 918 S N 3.966 119.676 115.700 0.017 0.000 2.632 918 S HA 0.657 5.126 4.470 -0.001 0.000 0.271 918 S C 0.114 174.722 174.600 0.014 0.000 1.260 918 S CA -0.602 57.607 58.200 0.015 0.000 1.010 918 S CB 1.584 64.789 63.200 0.009 0.000 0.965 918 S HN 0.572 nan 8.310 nan 0.000 0.534 919 S N 0.000 115.708 115.700 0.013 0.000 2.498 919 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 919 S CA 0.000 58.207 58.200 0.012 0.000 1.107 919 S CB 0.000 63.208 63.200 0.012 0.000 0.593 919 S HN 0.000 nan 8.310 nan 0.000 0.517