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 1bzq_1_K DATA FIRST_RESID 801 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS SRGR 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 0.000 176.046 176.000 0.076 0.000 1.003 801 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 801 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 802 V N 2.582 122.549 119.914 0.088 0.000 2.417 802 V HA 0.694 4.814 4.120 0.000 0.000 0.291 802 V C -1.217 174.924 176.094 0.078 0.000 1.024 802 V CA -0.087 62.277 62.300 0.106 0.000 0.861 802 V CB 1.745 33.659 31.823 0.151 0.000 0.985 802 V HN 0.748 nan 8.190 nan 0.000 0.436 803 Q N 5.883 125.727 119.800 0.073 0.000 2.306 803 Q HA 0.672 5.012 4.340 0.000 0.000 0.265 803 Q C -1.311 174.717 176.000 0.047 0.000 1.022 803 Q CA -0.834 55.002 55.803 0.056 0.000 0.853 803 Q CB 2.578 31.347 28.738 0.052 0.000 1.327 803 Q HN 0.566 nan 8.270 nan 0.000 0.449 804 L N 2.393 123.632 121.223 0.027 0.000 2.295 804 L HA 0.447 4.787 4.340 0.000 0.000 0.281 804 L C -1.191 175.687 176.870 0.013 0.000 1.018 804 L CA -0.731 54.105 54.840 -0.006 0.000 0.841 804 L CB 1.594 43.613 42.059 -0.066 0.000 1.218 804 L HN 0.643 nan 8.230 nan 0.000 0.424 805 V N 2.772 122.698 119.914 0.020 0.000 2.394 805 V HA 0.722 4.842 4.120 0.000 0.000 0.282 805 V C -0.269 175.857 176.094 0.053 0.000 1.031 805 V CA -0.569 61.756 62.300 0.042 0.000 0.881 805 V CB 1.283 33.135 31.823 0.047 0.000 0.982 805 V HN 0.798 nan 8.190 nan 0.000 0.451 806 E N 4.037 124.288 120.200 0.085 0.000 2.212 806 E HA 0.800 5.150 4.350 0.000 0.000 0.268 806 E C -0.633 176.049 176.600 0.137 0.000 0.902 806 E CA -0.695 55.797 56.400 0.153 0.000 0.779 806 E CB 2.118 31.958 29.700 0.232 0.000 1.172 806 E HN 0.887 nan 8.360 nan 0.000 0.409 807 S N -0.078 115.713 115.700 0.152 0.000 2.607 807 S HA 0.769 5.239 4.470 0.000 0.000 0.273 807 S C 0.548 175.186 174.600 0.063 0.000 1.148 807 S CA -0.298 57.957 58.200 0.092 0.000 0.833 807 S CB 1.623 64.869 63.200 0.077 0.000 1.130 807 S HN 1.108 nan 8.310 nan 0.000 0.470 808 G N -0.384 108.424 108.800 0.013 0.000 2.192 808 G HA2 0.077 4.038 3.960 0.000 0.000 0.193 808 G HA3 0.077 4.038 3.960 0.000 0.000 0.193 808 G C 0.640 175.491 174.900 -0.082 0.000 0.999 808 G CA -0.004 45.074 45.100 -0.037 0.000 0.659 808 G HN 1.483 nan 8.290 nan 0.000 0.503 809 G N -0.138 108.625 108.800 -0.061 0.000 2.690 809 G HA2 0.659 4.620 3.960 0.000 0.000 0.239 809 G HA3 0.659 4.620 3.960 0.000 0.000 0.239 809 G C 0.599 175.460 174.900 -0.065 0.000 1.233 809 G CA 0.890 45.944 45.100 -0.077 0.000 0.847 809 G HN 1.661 nan 8.290 nan 0.000 0.588 810 G N -1.395 107.366 108.800 -0.065 0.000 2.349 810 G HA2 0.513 4.474 3.960 0.000 0.000 0.294 810 G HA3 0.513 4.474 3.960 0.000 0.000 0.294 810 G C -2.108 172.767 174.900 -0.041 0.000 1.380 810 G CA -0.692 44.379 45.100 -0.049 0.000 0.811 810 G HN 1.164 nan 8.290 nan 0.000 0.519 811 L N 0.683 121.888 121.223 -0.029 0.000 2.325 811 L HA 0.900 5.240 4.340 0.000 0.000 0.281 811 L C -0.547 176.309 176.870 -0.023 0.000 1.004 811 L CA -1.039 53.790 54.840 -0.018 0.000 0.823 811 L CB 1.082 43.137 42.059 -0.008 0.000 1.236 811 L HN 0.743 nan 8.230 nan 0.000 0.415 812 V N 4.449 124.350 119.914 -0.022 0.000 3.158 812 V HA 0.557 4.678 4.120 0.000 0.000 0.311 812 V C -0.690 175.397 176.094 -0.011 0.000 1.181 812 V CA -0.649 61.638 62.300 -0.023 0.000 1.054 812 V CB 2.668 34.467 31.823 -0.039 0.000 1.085 812 V HN 0.839 nan 8.190 nan 0.000 0.446 813 Q N 1.790 121.584 119.800 -0.011 0.000 2.235 813 Q HA 0.643 4.983 4.340 0.000 0.000 0.250 813 Q C -0.043 175.958 176.000 0.001 0.000 0.909 813 Q CA -0.307 55.494 55.803 -0.003 0.000 0.910 813 Q CB 1.580 30.315 28.738 -0.005 0.000 1.223 813 Q HN 0.967 nan 8.270 nan 0.000 0.432 814 A N 1.314 124.138 122.820 0.007 0.000 2.591 814 A HA 0.270 4.590 4.320 0.000 0.000 0.244 814 A C 1.243 178.832 177.584 0.008 0.000 1.031 814 A CA 1.132 53.176 52.037 0.012 0.000 0.767 814 A CB -0.838 18.170 19.000 0.012 0.000 0.942 814 A HN 1.065 nan 8.150 nan 0.000 0.514 815 G N 1.531 110.339 108.800 0.013 0.000 2.194 815 G HA2 0.022 3.982 3.960 0.000 0.000 0.236 815 G HA3 0.022 3.982 3.960 0.000 0.000 0.236 815 G C 0.966 175.867 174.900 0.002 0.000 0.987 815 G CA 0.466 45.571 45.100 0.009 0.000 0.635 815 G HN 1.952 nan 8.290 nan 0.000 0.520 816 G N -0.408 108.389 108.800 -0.005 0.000 2.525 816 G HA2 0.618 4.578 3.960 0.000 0.000 0.287 816 G HA3 0.618 4.578 3.960 0.000 0.000 0.287 816 G C -0.072 174.809 174.900 -0.032 0.000 1.350 816 G CA 0.644 45.733 45.100 -0.019 0.000 1.039 816 G HN 0.867 nan 8.290 nan 0.000 0.513 817 S N -1.402 114.265 115.700 -0.054 0.000 2.566 817 S HA 0.739 5.209 4.470 0.000 0.000 0.298 817 S C -0.657 173.870 174.600 -0.122 0.000 1.083 817 S CA -0.379 57.768 58.200 -0.088 0.000 0.978 817 S CB 1.507 64.660 63.200 -0.078 0.000 1.073 817 S HN 0.435 nan 8.310 nan 0.000 0.491 818 L N 1.331 122.441 121.223 -0.188 0.000 2.359 818 L HA 0.683 5.023 4.340 0.000 0.000 0.256 818 L C -0.667 176.050 176.870 -0.255 0.000 1.026 818 L CA -0.911 53.801 54.840 -0.215 0.000 0.828 818 L CB 2.304 44.203 42.059 -0.267 0.000 1.406 818 L HN 0.538 nan 8.230 nan 0.000 0.413 819 R N 1.415 121.784 120.500 -0.219 0.000 2.473 819 R HA 0.629 4.969 4.340 0.000 0.000 0.303 819 R C -1.887 174.290 176.300 -0.205 0.000 1.002 819 R CA -0.356 55.622 56.100 -0.202 0.000 0.884 819 R CB 1.050 31.283 30.300 -0.112 0.000 1.173 819 R HN 0.523 nan 8.270 nan 0.000 0.464 820 L N 2.529 123.553 121.223 -0.331 0.000 2.334 820 L HA 0.509 4.850 4.340 0.000 0.000 0.277 820 L C -0.039 176.842 176.870 0.019 0.000 1.075 820 L CA -0.578 54.066 54.840 -0.327 0.000 0.804 820 L CB 2.003 43.521 42.059 -0.903 0.000 1.174 820 L HN 0.610 nan 8.230 nan 0.000 0.438 821 S N 1.227 117.060 115.700 0.222 0.000 2.513 821 S HA 0.616 5.086 4.470 0.000 0.000 0.299 821 S C -1.324 173.476 174.600 0.334 0.000 1.087 821 S CA -0.510 57.890 58.200 0.333 0.000 1.012 821 S CB 1.672 65.034 63.200 0.270 0.000 1.044 821 S HN 0.702 nan 8.310 nan 0.000 0.485 822 c N 3.547 122.227 118.600 0.135 0.000 2.701 822 c HA 0.892 5.463 4.570 0.000 0.000 0.336 822 c C -0.756 173.265 174.090 -0.115 0.000 1.123 822 c CA -0.186 56.132 56.329 -0.018 0.000 1.326 822 c CB 0.046 42.404 42.510 -0.253 0.000 1.833 822 c HN 1.004 nan 8.230 nan 0.000 0.473 823 A N 3.822 126.612 122.820 -0.050 0.000 2.414 823 A HA 0.921 5.241 4.320 0.000 0.000 0.306 823 A C -0.428 177.159 177.584 0.005 0.000 1.054 823 A CA 0.040 52.061 52.037 -0.027 0.000 0.724 823 A CB 1.370 20.380 19.000 0.017 0.000 1.267 823 A HN 2.091 nan 8.150 nan 0.000 0.418 824 A N 1.354 124.202 122.820 0.047 0.000 2.301 824 A HA 0.685 5.005 4.320 0.000 0.000 0.298 824 A C 0.437 178.086 177.584 0.108 0.000 1.185 824 A CA 0.246 52.347 52.037 0.106 0.000 0.830 824 A CB 0.171 19.325 19.000 0.256 0.000 1.112 824 A HN 2.005 nan 8.150 nan 0.000 0.508 825 S N 1.736 117.493 115.700 0.095 0.000 2.482 825 S HA 0.662 5.132 4.470 0.000 0.000 0.303 825 S C 0.703 175.359 174.600 0.095 0.000 1.091 825 S CA 0.334 58.581 58.200 0.079 0.000 1.057 825 S CB 1.264 64.497 63.200 0.055 0.000 1.031 825 S HN 2.571 nan 8.310 nan 0.000 0.485 826 G N 1.091 109.938 108.800 0.077 0.000 2.175 826 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 826 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 826 G C -0.346 174.621 174.900 0.112 0.000 0.982 826 G CA 0.274 45.418 45.100 0.074 0.000 0.641 826 G HN 1.115 nan 8.290 nan 0.000 0.527 827 Y N 1.466 121.740 120.300 -0.043 0.000 2.326 827 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 827 Y C 1.260 177.047 175.900 -0.188 0.000 1.023 827 Y CA -0.462 57.571 58.100 -0.111 0.000 1.143 827 Y CB 1.352 39.700 38.460 -0.186 0.000 1.183 827 Y HN 0.264 nan 8.280 nan 0.000 0.485 828 A N 5.210 127.641 122.820 -0.649 0.000 2.015 828 A HA -0.013 4.307 4.320 0.000 0.000 0.219 828 A C -0.195 176.682 177.584 -1.178 0.000 1.163 828 A CA 1.227 52.773 52.037 -0.818 0.000 0.646 828 A CB -0.505 18.004 19.000 -0.818 0.000 0.806 828 A HN 0.723 nan 8.150 nan 0.000 0.448 829 Y N -1.251 118.408 120.300 -1.069 0.000 2.833 829 Y HA 0.515 5.065 4.550 0.000 0.000 0.323 829 Y C 0.833 176.450 175.900 -0.472 0.000 1.220 829 Y CA -0.452 57.235 58.100 -0.689 0.000 1.174 829 Y CB 0.478 38.570 38.460 -0.614 0.000 1.404 829 Y HN -0.049 nan 8.280 nan 0.000 0.607 830 T N -0.935 113.620 114.554 0.002 0.000 2.758 830 T HA 0.432 4.782 4.350 0.000 0.000 0.285 830 T C -1.295 173.506 174.700 0.168 0.000 0.981 830 T CA -0.551 61.592 62.100 0.073 0.000 0.965 830 T CB -0.353 68.552 68.868 0.062 0.000 0.927 830 T HN 0.280 nan 8.240 nan 0.000 0.448 831 Y N 4.231 124.694 120.300 0.271 0.000 2.544 831 Y HA 0.236 4.786 4.550 0.000 0.000 0.330 831 Y C 1.608 177.555 175.900 0.079 0.000 1.136 831 Y CA -0.760 57.435 58.100 0.158 0.000 1.417 831 Y CB 0.039 38.521 38.460 0.035 0.000 1.229 831 Y HN 0.616 nan 8.280 nan 0.000 0.532 832 I N 1.850 122.554 120.570 0.224 0.000 2.179 832 I HA -0.269 3.901 4.170 0.000 0.000 0.242 832 I C 0.072 176.201 176.117 0.020 0.000 1.088 832 I CA 1.349 62.707 61.300 0.097 0.000 1.357 832 I CB -0.189 37.871 38.000 0.101 0.000 1.051 832 I HN 0.446 nan 8.210 nan 0.000 0.409 833 Y N 0.417 120.764 120.300 0.079 0.000 2.352 833 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 833 Y C -0.094 175.841 175.900 0.058 0.000 0.992 833 Y CA -0.675 57.460 58.100 0.058 0.000 1.100 833 Y CB 1.306 39.784 38.460 0.030 0.000 1.192 833 Y HN -0.113 nan 8.280 nan 0.000 0.458 834 M N 2.691 122.430 119.600 0.232 0.000 2.530 834 M HA 0.748 5.228 4.480 0.000 0.000 0.307 834 M C -0.138 176.188 176.300 0.042 0.000 1.161 834 M CA -0.629 54.713 55.300 0.070 0.000 0.903 834 M CB 2.664 35.224 32.600 -0.068 0.000 1.711 834 M HN 0.802 nan 8.290 nan 0.000 0.451 835 G N 0.962 109.659 108.800 -0.171 0.000 2.645 835 G HA2 0.690 4.650 3.960 0.000 0.000 0.292 835 G HA3 0.690 4.650 3.960 0.000 0.000 0.292 835 G C -2.786 171.849 174.900 -0.442 0.000 1.415 835 G CA -0.628 44.331 45.100 -0.235 0.000 0.785 835 G HN 0.697 nan 8.290 nan 0.000 0.483 836 W N -0.472 120.713 121.300 -0.192 0.000 2.632 836 W HA 0.752 5.413 4.660 0.000 0.000 0.328 836 W C -1.029 175.348 176.519 -0.237 0.000 1.044 836 W CA -0.577 56.745 57.345 -0.039 0.000 1.225 836 W CB 2.048 31.561 29.460 0.089 0.000 1.396 836 W HN 0.309 nan 8.180 nan 0.000 0.499 837 F N 1.884 122.028 119.950 0.323 0.000 2.598 837 F HA 0.723 5.250 4.527 0.000 0.000 0.327 837 F C 0.173 176.120 175.800 0.244 0.000 1.057 837 F CA -1.424 56.721 58.000 0.242 0.000 0.957 837 F CB 1.962 41.124 39.000 0.271 0.000 1.278 837 F HN 0.252 nan 8.300 nan 0.000 0.484 838 R N 0.714 121.354 120.500 0.234 0.000 2.707 838 R HA 0.618 4.958 4.340 0.000 0.000 0.272 838 R C -1.879 174.450 176.300 0.048 0.000 1.011 838 R CA -1.084 54.974 56.100 -0.069 0.000 0.893 838 R CB 2.212 32.082 30.300 -0.716 0.000 1.233 838 R HN 0.678 nan 8.270 nan 0.000 0.464 839 Q N 2.009 121.845 119.800 0.060 0.000 2.303 839 Q HA 0.510 4.850 4.340 0.000 0.000 0.267 839 Q C -1.268 174.752 176.000 0.033 0.000 1.011 839 Q CA -0.614 55.234 55.803 0.075 0.000 0.740 839 Q CB 2.145 30.976 28.738 0.154 0.000 1.250 839 Q HN 0.841 nan 8.270 nan 0.000 0.458 840 A N 5.031 127.859 122.820 0.013 0.000 2.386 840 A HA 0.501 4.821 4.320 0.000 0.000 0.248 840 A C -2.197 175.402 177.584 0.025 0.000 1.082 840 A CA -1.133 50.916 52.037 0.019 0.000 0.789 840 A CB -0.082 18.929 19.000 0.019 0.000 1.025 840 A HN 0.624 nan 8.150 nan 0.000 0.490 841 P HA 0.132 nan 4.420 nan 0.000 0.261 841 P C 0.961 178.270 177.300 0.016 0.000 1.203 841 P CA 1.610 64.724 63.100 0.024 0.000 0.767 841 P CB 0.492 32.206 31.700 0.024 0.000 0.785 842 G N 3.409 112.217 108.800 0.013 0.000 2.729 842 G HA2 -0.269 3.692 3.960 0.000 0.000 0.216 842 G HA3 -0.269 3.692 3.960 0.000 0.000 0.216 842 G C 0.519 175.419 174.900 0.001 0.000 1.252 842 G CA 0.308 45.411 45.100 0.005 0.000 0.751 842 G HN 0.600 nan 8.290 nan 0.000 0.527 843 K N 2.029 122.432 120.400 0.004 0.000 2.218 843 K HA 0.386 4.706 4.320 0.000 0.000 0.250 843 K C 0.968 177.565 176.600 -0.005 0.000 1.024 843 K CA 0.984 57.272 56.287 0.002 0.000 0.842 843 K CB 0.064 32.569 32.500 0.007 0.000 1.041 843 K HN 0.758 nan 8.250 nan 0.000 0.522 844 E N 0.511 120.708 120.200 -0.006 0.000 2.242 844 E HA 0.193 4.544 4.350 0.000 0.000 0.275 844 E C -0.703 175.895 176.600 -0.002 0.000 1.002 844 E CA -0.952 55.438 56.400 -0.016 0.000 0.841 844 E CB 1.365 31.054 29.700 -0.018 0.000 1.109 844 E HN 0.283 nan 8.360 nan 0.000 0.394 845 R N 1.578 122.063 120.500 -0.024 0.000 2.585 845 R HA -0.027 4.313 4.340 0.000 0.000 0.275 845 R C -0.542 175.814 176.300 0.093 0.000 1.018 845 R CA 0.511 56.621 56.100 0.016 0.000 1.072 845 R CB 0.390 30.633 30.300 -0.095 0.000 0.953 845 R HN 0.820 nan 8.270 nan 0.000 0.419 846 E N 1.951 122.244 120.200 0.156 0.000 2.343 846 E HA 0.445 4.795 4.350 0.000 0.000 0.270 846 E C -0.675 176.047 176.600 0.203 0.000 0.895 846 E CA -1.249 55.253 56.400 0.169 0.000 0.767 846 E CB 1.383 31.127 29.700 0.074 0.000 1.248 846 E HN 0.597 nan 8.360 nan 0.000 0.440 847 G N 0.508 109.357 108.800 0.081 0.000 2.403 847 G HA2 0.345 4.305 3.960 0.000 0.000 0.259 847 G HA3 0.345 4.305 3.960 0.000 0.000 0.259 847 G C 0.228 175.003 174.900 -0.209 0.000 1.244 847 G CA -0.492 44.378 45.100 -0.382 0.000 0.849 847 G HN 0.335 nan 8.290 nan 0.000 0.532 848 V N 1.942 121.727 119.914 -0.215 0.000 2.721 848 V HA 0.593 4.713 4.120 0.000 0.000 0.236 848 V C 1.256 177.377 176.094 0.044 0.000 1.116 848 V CA 1.582 63.908 62.300 0.045 0.000 1.148 848 V CB -0.237 31.749 31.823 0.272 0.000 0.886 848 V HN 1.072 nan 8.190 nan 0.000 0.490 849 A N -0.969 121.833 122.820 -0.030 0.000 2.605 849 A HA 0.907 5.227 4.320 0.000 0.000 0.294 849 A C -1.244 176.264 177.584 -0.127 0.000 1.062 849 A CA 0.130 52.091 52.037 -0.127 0.000 0.682 849 A CB 1.529 20.487 19.000 -0.070 0.000 1.278 849 A HN 0.987 nan 8.150 nan 0.000 0.410 850 A N 0.958 123.683 122.820 -0.159 0.000 2.574 850 A HA 0.882 5.202 4.320 0.000 0.000 0.297 850 A C -0.951 176.681 177.584 0.081 0.000 1.062 850 A CA -0.126 51.914 52.037 0.005 0.000 0.686 850 A CB 1.502 20.515 19.000 0.021 0.000 1.285 850 A HN 1.775 nan 8.150 nan 0.000 0.403 851 M N 1.754 121.443 119.600 0.148 0.000 2.470 851 M HA 0.430 4.910 4.480 0.000 0.000 0.285 851 M C -1.611 174.549 176.300 -0.233 0.000 1.213 851 M CA -0.532 54.769 55.300 0.002 0.000 0.901 851 M CB 2.058 34.658 32.600 0.001 0.000 1.718 851 M HN 1.024 nan 8.290 nan 0.000 0.469 852 D N 1.084 121.201 120.400 -0.473 0.000 2.423 852 D HA 0.277 4.918 4.640 0.000 0.000 0.255 852 D C 0.817 176.982 176.300 -0.225 0.000 1.174 852 D CA 0.017 53.659 54.000 -0.597 0.000 1.008 852 D CB 0.811 41.175 40.800 -0.726 0.000 1.101 852 D HN 0.602 nan 8.370 nan 0.000 0.516 853 S N -0.906 114.703 115.700 -0.153 0.000 2.423 853 S HA 0.069 4.539 4.470 0.000 0.000 0.231 853 S C 1.378 175.958 174.600 -0.032 0.000 1.014 853 S CA 0.406 58.577 58.200 -0.048 0.000 0.965 853 S CB -0.994 62.199 63.200 -0.012 0.000 0.785 853 S HN 0.700 nan 8.310 nan 0.000 0.495 854 G N 0.392 109.162 108.800 -0.051 0.000 2.494 854 G HA2 0.480 4.440 3.960 0.000 0.000 0.270 854 G HA3 0.480 4.440 3.960 0.000 0.000 0.270 854 G C 1.102 175.991 174.900 -0.017 0.000 1.423 854 G CA -0.356 44.730 45.100 -0.024 0.000 1.055 854 G HN 0.360 nan 8.290 nan 0.000 0.536 855 G N -0.713 108.086 108.800 -0.002 0.000 2.719 855 G HA2 0.301 4.261 3.960 0.000 0.000 0.219 855 G HA3 0.301 4.261 3.960 0.000 0.000 0.219 855 G C 0.857 175.757 174.900 0.000 0.000 1.234 855 G CA 1.727 46.833 45.100 0.010 0.000 0.788 855 G HN 1.921 nan 8.290 nan 0.000 0.619 856 G N -3.692 105.098 108.800 -0.016 0.000 2.340 856 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 856 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 856 G C -0.467 174.416 174.900 -0.028 0.000 1.498 856 G CA 0.077 45.154 45.100 -0.037 0.000 0.847 856 G HN 1.144 nan 8.290 nan 0.000 0.594 857 G N 0.290 109.063 108.800 -0.046 0.000 4.956 857 G HA2 0.509 4.470 3.960 0.000 0.000 0.290 857 G HA3 0.509 4.470 3.960 0.000 0.000 0.290 857 G C 0.241 175.187 174.900 0.077 0.000 1.352 857 G CA 0.097 45.217 45.100 0.032 0.000 0.983 857 G HN 0.757 nan 8.290 nan 0.000 0.581 858 T N 1.039 115.614 114.554 0.035 0.000 2.946 858 T HA 0.331 4.682 4.350 0.000 0.000 0.311 858 T C -0.283 174.397 174.700 -0.032 0.000 1.063 858 T CA 0.581 62.673 62.100 -0.014 0.000 1.139 858 T CB 1.470 70.350 68.868 0.020 0.000 0.994 858 T HN 0.149 nan 8.240 nan 0.000 0.547 859 L N 2.638 123.760 121.223 -0.168 0.000 2.445 859 L HA 0.579 4.919 4.340 0.000 0.000 0.262 859 L C -1.480 175.204 176.870 -0.309 0.000 0.974 859 L CA -0.629 54.134 54.840 -0.128 0.000 0.822 859 L CB 1.959 43.960 42.059 -0.095 0.000 1.339 859 L HN 0.641 nan 8.230 nan 0.000 0.409 860 Y N 1.152 121.458 120.300 0.010 0.000 2.524 860 Y HA 0.757 5.308 4.550 0.000 0.000 0.347 860 Y C 0.301 176.188 175.900 -0.023 0.000 1.005 860 Y CA -0.848 57.256 58.100 0.005 0.000 1.025 860 Y CB 2.094 40.561 38.460 0.012 0.000 1.275 860 Y HN 0.661 nan 8.280 nan 0.000 0.460 861 A N 1.491 124.389 122.820 0.130 0.000 2.386 861 A HA 0.122 4.442 4.320 0.000 0.000 0.248 861 A C 0.977 178.582 177.584 0.034 0.000 1.082 861 A CA -0.061 52.005 52.037 0.047 0.000 0.789 861 A CB 0.169 19.179 19.000 0.016 0.000 1.025 861 A HN 0.930 nan 8.150 nan 0.000 0.490 862 D N 0.855 121.258 120.400 0.006 0.000 2.178 862 D HA -0.133 4.507 4.640 0.000 0.000 0.201 862 D C 2.091 178.359 176.300 -0.053 0.000 0.980 862 D CA 1.934 55.925 54.000 -0.015 0.000 0.842 862 D CB -0.010 40.783 40.800 -0.012 0.000 0.948 862 D HN 0.672 nan 8.370 nan 0.000 0.472 863 S N 0.200 115.859 115.700 -0.068 0.000 2.474 863 S HA -0.091 4.380 4.470 0.000 0.000 0.235 863 S C 2.034 176.503 174.600 -0.219 0.000 0.997 863 S CA 0.843 58.975 58.200 -0.113 0.000 0.949 863 S CB -0.087 63.056 63.200 -0.094 0.000 0.766 863 S HN 0.273 nan 8.310 nan 0.000 0.517 864 V N -2.692 117.067 119.914 -0.258 0.000 3.556 864 V HA 0.421 4.541 4.120 0.000 0.000 0.287 864 V C 0.324 176.214 176.094 -0.340 0.000 1.422 864 V CA -0.608 61.394 62.300 -0.497 0.000 1.038 864 V CB -0.602 30.744 31.823 -0.796 0.000 0.850 864 V HN 0.149 nan 8.190 nan 0.000 0.437 865 K N 1.445 121.711 120.400 -0.224 0.000 2.484 865 K HA 0.385 4.705 4.320 0.000 0.000 0.280 865 K C 1.382 177.833 176.600 -0.248 0.000 1.013 865 K CA 1.384 57.503 56.287 -0.279 0.000 1.029 865 K CB 0.223 32.634 32.500 -0.148 0.000 0.902 865 K HN 0.768 nan 8.250 nan 0.000 0.481 866 G N 3.388 112.016 108.800 -0.286 0.000 2.225 866 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 866 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 866 G C 0.809 175.641 174.900 -0.115 0.000 0.988 866 G CA 0.520 45.516 45.100 -0.173 0.000 0.625 866 G HN 0.705 nan 8.290 nan 0.000 0.527 867 R N -1.394 119.042 120.500 -0.108 0.000 2.310 867 R HA 0.388 4.728 4.340 0.000 0.000 0.199 867 R C 0.097 176.552 176.300 0.258 0.000 0.891 867 R CA 0.149 56.267 56.100 0.031 0.000 1.060 867 R CB 0.466 30.771 30.300 0.008 0.000 1.188 867 R HN 0.248 nan 8.270 nan 0.000 0.607 868 F N 1.089 120.973 119.950 -0.109 0.000 2.450 868 F HA 0.441 4.969 4.527 0.000 0.000 0.332 868 F C 0.236 176.029 175.800 -0.013 0.000 1.093 868 F CA -1.217 56.757 58.000 -0.044 0.000 1.003 868 F CB 1.989 41.008 39.000 0.031 0.000 1.151 868 F HN -0.297 nan 8.300 nan 0.000 0.474 869 T N 4.480 119.165 114.554 0.218 0.000 2.824 869 T HA 0.542 4.893 4.350 0.000 0.000 0.282 869 T C -0.520 174.344 174.700 0.273 0.000 0.993 869 T CA -0.451 61.802 62.100 0.255 0.000 0.967 869 T CB 1.754 70.697 68.868 0.126 0.000 0.960 869 T HN 0.486 nan 8.240 nan 0.000 0.441 870 I N 2.848 123.636 120.570 0.364 0.000 2.607 870 I HA 0.732 4.902 4.170 0.000 0.000 0.305 870 I C -0.556 175.698 176.117 0.228 0.000 0.995 870 I CA -0.267 61.185 61.300 0.254 0.000 1.148 870 I CB 1.286 39.389 38.000 0.172 0.000 1.323 870 I HN 0.826 nan 8.210 nan 0.000 0.461 871 S N 6.486 122.343 115.700 0.261 0.000 2.547 871 S HA 0.653 5.124 4.470 0.000 0.000 0.270 871 S C -1.078 173.707 174.600 0.308 0.000 1.150 871 S CA -1.117 57.235 58.200 0.254 0.000 0.850 871 S CB 2.097 65.440 63.200 0.239 0.000 1.118 871 S HN 0.634 nan 8.310 nan 0.000 0.461 872 R N 0.529 121.165 120.500 0.227 0.000 2.725 872 R HA 0.410 4.751 4.340 0.000 0.000 0.277 872 R C -1.692 174.726 176.300 0.198 0.000 0.987 872 R CA -0.674 55.531 56.100 0.175 0.000 0.901 872 R CB 1.632 31.977 30.300 0.075 0.000 1.207 872 R HN 0.731 nan 8.270 nan 0.000 0.463 873 D N 2.685 123.216 120.400 0.218 0.000 2.358 873 D HA 0.048 4.689 4.640 0.000 0.000 0.258 873 D C -0.032 176.325 176.300 0.096 0.000 1.223 873 D CA 0.142 54.243 54.000 0.168 0.000 0.886 873 D CB 0.867 41.772 40.800 0.176 0.000 1.120 873 D HN 0.008 nan 8.370 nan 0.000 0.482 874 K N 0.468 120.912 120.400 0.073 0.000 2.504 874 K HA 0.117 4.437 4.320 0.000 0.000 0.278 874 K C 1.358 177.983 176.600 0.041 0.000 1.025 874 K CA 0.890 57.205 56.287 0.047 0.000 1.093 874 K CB 0.091 32.612 32.500 0.035 0.000 0.873 874 K HN 0.684 nan 8.250 nan 0.000 0.483 875 G N 1.648 110.468 108.800 0.033 0.000 2.168 875 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 875 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 875 G C 0.093 175.015 174.900 0.037 0.000 0.977 875 G CA 0.338 45.456 45.100 0.031 0.000 0.659 875 G HN 0.428 nan 8.290 nan 0.000 0.533 876 K N -0.018 120.411 120.400 0.049 0.000 2.295 876 K HA 0.405 4.725 4.320 0.000 0.000 0.239 876 K C -0.078 176.562 176.600 0.067 0.000 0.991 876 K CA -0.990 55.329 56.287 0.053 0.000 0.845 876 K CB 0.639 33.174 32.500 0.058 0.000 1.197 876 K HN 0.025 nan 8.250 nan 0.000 0.441 877 N N 1.970 120.719 118.700 0.081 0.000 3.303 877 N HA 0.063 4.803 4.740 0.000 0.000 0.304 877 N C -0.719 174.814 175.510 0.039 0.000 1.302 877 N CA 0.068 53.191 53.050 0.121 0.000 1.213 877 N CB 0.190 38.806 38.487 0.215 0.000 1.481 877 N HN 0.483 nan 8.380 nan 0.000 0.546 878 T N -2.847 111.688 114.554 -0.032 0.000 2.912 878 T HA 0.660 5.010 4.350 0.000 0.000 0.299 878 T C -0.267 174.252 174.700 -0.301 0.000 1.052 878 T CA -0.792 61.196 62.100 -0.186 0.000 0.996 878 T CB 1.940 70.674 68.868 -0.222 0.000 1.070 878 T HN -0.087 nan 8.240 nan 0.000 0.465 879 V N 0.626 120.281 119.914 -0.432 0.000 2.709 879 V HA 0.749 4.869 4.120 0.000 0.000 0.308 879 V C -1.641 174.300 176.094 -0.255 0.000 1.062 879 V CA -1.301 60.834 62.300 -0.276 0.000 0.901 879 V CB 0.969 32.697 31.823 -0.159 0.000 1.003 879 V HN 0.966 nan 8.190 nan 0.000 0.425 880 Y N 3.412 123.921 120.300 0.348 0.000 2.524 880 Y HA 0.841 5.391 4.550 0.000 0.000 0.344 880 Y C -0.440 175.577 175.900 0.194 0.000 1.012 880 Y CA -1.304 56.958 58.100 0.271 0.000 1.068 880 Y CB 2.214 40.745 38.460 0.118 0.000 1.249 880 Y HN 0.628 nan 8.280 nan 0.000 0.468 881 L N 2.808 124.039 121.223 0.014 0.000 2.485 881 L HA 0.436 4.776 4.340 0.000 0.000 0.260 881 L C -0.945 175.735 176.870 -0.317 0.000 0.998 881 L CA -0.634 54.028 54.840 -0.296 0.000 0.883 881 L CB 1.215 42.687 42.059 -0.979 0.000 1.196 881 L HN 0.659 nan 8.230 nan 0.000 0.443 882 Q N 4.149 123.855 119.800 -0.156 0.000 2.286 882 Q HA 0.422 4.762 4.340 0.000 0.000 0.267 882 Q C -1.040 174.779 176.000 -0.302 0.000 1.028 882 Q CA 0.880 56.574 55.803 -0.182 0.000 0.901 882 Q CB 0.734 29.428 28.738 -0.074 0.000 1.183 882 Q HN 0.634 nan 8.270 nan 0.000 0.392 883 M N 4.179 123.514 119.600 -0.443 0.000 2.023 883 M HA 0.360 4.840 4.480 0.000 0.000 0.325 883 M C -1.090 175.069 176.300 -0.235 0.000 0.963 883 M CA -0.556 54.350 55.300 -0.656 0.000 0.928 883 M CB 1.233 33.148 32.600 -1.142 0.000 1.429 883 M HN 0.451 nan 8.290 nan 0.000 0.404 884 D N 1.263 121.653 120.400 -0.016 0.000 2.217 884 D HA 0.346 4.987 4.640 0.000 0.000 0.248 884 D C 0.094 176.454 176.300 0.101 0.000 1.008 884 D CA 0.036 54.052 54.000 0.027 0.000 0.914 884 D CB 1.708 42.519 40.800 0.018 0.000 1.182 884 D HN 0.624 nan 8.370 nan 0.000 0.451 885 S N 0.043 115.774 115.700 0.052 0.000 3.711 885 S HA -0.196 4.274 4.470 0.000 0.000 0.374 885 S C 0.432 175.085 174.600 0.088 0.000 0.969 885 S CA -0.041 58.189 58.200 0.051 0.000 1.198 885 S CB -1.568 61.654 63.200 0.036 0.000 0.903 885 S HN 0.372 nan 8.310 nan 0.000 0.493 886 L N 1.150 122.424 121.223 0.086 0.000 2.483 886 L HA 0.288 4.628 4.340 0.000 0.000 0.275 886 L C 0.829 177.747 176.870 0.080 0.000 1.220 886 L CA 0.605 55.517 54.840 0.120 0.000 0.833 886 L CB 0.369 42.462 42.059 0.056 0.000 1.102 886 L HN 0.457 nan 8.230 nan 0.000 0.490 887 K N 1.155 121.610 120.400 0.091 0.000 2.482 887 K HA 0.488 4.808 4.320 0.000 0.000 0.257 887 K C -2.601 174.036 176.600 0.062 0.000 0.969 887 K CA -1.848 54.472 56.287 0.055 0.000 0.842 887 K CB 1.531 34.051 32.500 0.033 0.000 1.359 887 K HN -0.010 nan 8.250 nan 0.000 0.441 888 P HA -0.233 nan 4.420 nan 0.000 0.218 888 P C 0.425 177.758 177.300 0.055 0.000 1.154 888 P CA 1.545 64.672 63.100 0.044 0.000 0.872 888 P CB 0.143 31.861 31.700 0.029 0.000 0.790 889 E N -0.781 119.448 120.200 0.048 0.000 2.267 889 E HA -0.168 4.182 4.350 0.000 0.000 0.197 889 E C 1.276 177.926 176.600 0.084 0.000 0.998 889 E CA 1.095 57.524 56.400 0.048 0.000 0.830 889 E CB -0.805 28.909 29.700 0.024 0.000 0.751 889 E HN 0.382 nan 8.360 nan 0.000 0.491 890 D N -0.235 120.245 120.400 0.134 0.000 2.349 890 D HA -0.021 4.619 4.640 0.000 0.000 0.224 890 D C -0.067 176.402 176.300 0.281 0.000 1.029 890 D CA 0.379 54.532 54.000 0.254 0.000 0.879 890 D CB -0.061 40.956 40.800 0.361 0.000 0.906 890 D HN 0.014 nan 8.370 nan 0.000 0.528 891 T N 1.581 116.238 114.554 0.171 0.000 2.793 891 T HA 0.414 4.764 4.350 0.000 0.000 0.289 891 T C 0.227 175.014 174.700 0.145 0.000 0.956 891 T CA 0.111 62.301 62.100 0.151 0.000 1.177 891 T CB 0.538 69.458 68.868 0.087 0.000 0.897 891 T HN 0.188 nan 8.240 nan 0.000 0.533 892 A N 3.010 125.944 122.820 0.191 0.000 2.490 892 A HA 0.652 4.972 4.320 0.000 0.000 0.292 892 A C -0.092 177.560 177.584 0.114 0.000 1.047 892 A CA -0.866 51.220 52.037 0.082 0.000 0.632 892 A CB 0.648 19.608 19.000 -0.066 0.000 1.323 892 A HN 0.691 nan 8.150 nan 0.000 0.448 893 T N -0.096 114.466 114.554 0.013 0.000 2.767 893 T HA 0.639 4.989 4.350 0.000 0.000 0.288 893 T C -1.040 173.588 174.700 -0.120 0.000 0.963 893 T CA -0.023 62.062 62.100 -0.026 0.000 1.019 893 T CB -0.145 68.649 68.868 -0.124 0.000 0.923 893 T HN 0.481 nan 8.240 nan 0.000 0.468 894 Y N 3.459 123.710 120.300 -0.083 0.000 2.308 894 Y HA 0.509 5.059 4.550 0.000 0.000 0.329 894 Y C -0.315 175.637 175.900 0.087 0.000 1.111 894 Y CA -0.830 57.338 58.100 0.115 0.000 1.179 894 Y CB 1.001 39.535 38.460 0.122 0.000 1.201 894 Y HN 0.629 nan 8.280 nan 0.000 0.483 895 Y N 1.267 121.883 120.300 0.528 0.000 2.409 895 Y HA 0.424 4.975 4.550 0.000 0.000 0.343 895 Y C -0.064 175.993 175.900 0.262 0.000 0.973 895 Y CA -1.075 57.276 58.100 0.418 0.000 1.064 895 Y CB 1.508 40.225 38.460 0.429 0.000 1.207 895 Y HN 0.670 nan 8.280 nan 0.000 0.452 896 c N 3.209 121.826 118.600 0.028 0.000 2.463 896 c HA 0.931 5.501 4.570 0.000 0.000 0.380 896 c C -0.004 173.840 174.090 -0.411 0.000 1.264 896 c CA -0.126 55.837 56.329 -0.609 0.000 2.161 896 c CB -1.095 40.940 42.510 -0.792 0.000 2.515 896 c HN 0.902 nan 8.230 nan 0.000 0.565 897 A N 3.839 126.304 122.820 -0.592 0.000 2.539 897 A HA 0.958 5.278 4.320 0.000 0.000 0.296 897 A C -0.823 176.472 177.584 -0.480 0.000 1.073 897 A CA 0.044 51.616 52.037 -0.774 0.000 0.700 897 A CB 1.398 19.480 19.000 -1.530 0.000 1.296 897 A HN 2.107 nan 8.150 nan 0.000 0.405 898 A N -0.377 122.152 122.820 -0.485 0.000 2.556 898 A HA 0.816 5.136 4.320 0.000 0.000 0.294 898 A C 0.701 177.899 177.584 -0.643 0.000 1.091 898 A CA 0.021 51.721 52.037 -0.562 0.000 0.704 898 A CB 0.972 19.314 19.000 -1.097 0.000 1.300 898 A HN 2.790 nan 8.150 nan 0.000 0.406 899 G N -0.355 108.166 108.800 -0.465 0.000 2.136 899 G HA2 0.134 4.094 3.960 0.000 0.000 0.242 899 G HA3 0.134 4.094 3.960 0.000 0.000 0.242 899 G C 0.851 175.534 174.900 -0.362 0.000 0.989 899 G CA 0.877 45.839 45.100 -0.230 0.000 0.682 899 G HN 1.924 nan 8.290 nan 0.000 0.522 900 G N -1.232 107.064 108.800 -0.839 0.000 2.782 900 G HA2 0.633 4.593 3.960 0.000 0.000 0.201 900 G HA3 0.633 4.593 3.960 0.000 0.000 0.201 900 G C -0.874 173.638 174.900 -0.647 0.000 1.374 900 G CA -0.589 43.770 45.100 -1.234 0.000 1.039 900 G HN 0.853 nan 8.290 nan 0.000 0.576 901 Y N 0.048 119.883 120.300 -0.774 0.000 2.373 901 Y HA 0.458 5.008 4.550 0.000 0.000 0.336 901 Y C 0.717 176.299 175.900 -0.531 0.000 0.979 901 Y CA -0.509 57.260 58.100 -0.552 0.000 1.080 901 Y CB 1.282 39.580 38.460 -0.270 0.000 1.190 901 Y HN 1.013 nan 8.280 nan 0.000 0.446 902 E N 2.183 121.454 120.200 -1.549 0.000 3.360 902 E HA -0.345 4.006 4.350 0.000 0.000 0.397 902 E C -0.369 176.023 176.600 -0.346 0.000 1.549 902 E CA 2.365 58.151 56.400 -1.023 0.000 1.539 902 E CB -1.104 28.012 29.700 -0.973 0.000 1.621 902 E HN 0.779 nan 8.360 nan 0.000 0.465 903 L N 0.273 121.400 121.223 -0.159 0.000 3.066 903 L HA 0.249 4.589 4.340 0.000 0.000 0.265 903 L C -0.092 176.935 176.870 0.262 0.000 1.232 903 L CA -0.274 54.563 54.840 -0.004 0.000 1.031 903 L CB 0.353 42.331 42.059 -0.136 0.000 1.379 903 L HN 0.125 nan 8.230 nan 0.000 0.563 904 R N 1.213 121.879 120.500 0.276 0.000 2.387 904 R HA -0.050 4.290 4.340 0.000 0.000 0.321 904 R C 1.498 178.063 176.300 0.443 0.000 1.174 904 R CA 0.064 56.336 56.100 0.287 0.000 1.002 904 R CB -0.151 30.269 30.300 0.200 0.000 1.028 904 R HN 0.188 nan 8.270 nan 0.000 0.482 905 D N 3.851 124.485 120.400 0.389 0.000 2.133 905 D HA -0.291 4.349 4.640 0.000 0.000 0.195 905 D C 1.137 177.580 176.300 0.238 0.000 0.997 905 D CA 1.424 55.541 54.000 0.195 0.000 0.840 905 D CB 0.320 41.161 40.800 0.070 0.000 0.947 905 D HN 0.594 nan 8.370 nan 0.000 0.452 906 R N 0.421 121.019 120.500 0.163 0.000 2.237 906 R HA -0.058 4.282 4.340 0.000 0.000 0.219 906 R C 2.029 178.402 176.300 0.121 0.000 1.080 906 R CA 1.624 57.792 56.100 0.113 0.000 0.995 906 R CB -0.948 29.387 30.300 0.059 0.000 0.875 906 R HN 0.210 nan 8.270 nan 0.000 0.462 907 T N -3.033 111.598 114.554 0.128 0.000 3.129 907 T HA 0.073 4.423 4.350 0.000 0.000 0.251 907 T C -0.119 174.495 174.700 -0.143 0.000 1.117 907 T CA -0.218 61.876 62.100 -0.010 0.000 1.034 907 T CB -0.171 68.668 68.868 -0.048 0.000 0.968 907 T HN 0.202 nan 8.240 nan 0.000 0.526 908 Y N 1.153 121.436 120.300 -0.030 0.000 2.367 908 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 908 Y C 1.436 177.287 175.900 -0.081 0.000 0.979 908 Y CA -0.758 57.208 58.100 -0.223 0.000 1.161 908 Y CB 1.544 39.640 38.460 -0.607 0.000 1.155 908 Y HN 0.156 nan 8.280 nan 0.000 0.503 909 G N 1.920 110.685 108.800 -0.058 0.000 3.020 909 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 909 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 909 G C 0.044 174.946 174.900 0.002 0.000 1.144 909 G CA 0.087 45.217 45.100 0.050 0.000 0.760 909 G HN 0.385 nan 8.290 nan 0.000 0.548 910 Q N 0.050 119.686 119.800 -0.274 0.000 2.341 910 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 910 Q C -1.887 173.843 176.000 -0.449 0.000 1.013 910 Q CA -0.650 54.990 55.803 -0.270 0.000 0.798 910 Q CB 1.303 29.804 28.738 -0.395 0.000 1.253 910 Q HN 0.291 nan 8.270 nan 0.000 0.457 911 W N 1.813 123.044 121.300 -0.115 0.000 2.739 911 W HA 0.704 5.364 4.660 0.000 0.000 0.331 911 W C 0.676 177.181 176.519 -0.024 0.000 1.049 911 W CA -0.943 56.344 57.345 -0.097 0.000 1.234 911 W CB 1.780 31.161 29.460 -0.131 0.000 1.404 911 W HN 0.755 nan 8.180 nan 0.000 0.477 912 G N 0.901 109.837 108.800 0.226 0.000 2.684 912 G HA2 0.089 4.049 3.960 0.000 0.000 0.255 912 G HA3 0.089 4.049 3.960 0.000 0.000 0.255 912 G C 0.285 175.378 174.900 0.322 0.000 1.219 912 G CA -0.214 45.004 45.100 0.196 0.000 0.901 912 G HN 0.568 nan 8.290 nan 0.000 0.548 913 Q N -0.985 118.944 119.800 0.216 0.000 2.398 913 Q HA 0.354 4.694 4.340 0.000 0.000 0.204 913 Q C 0.973 177.070 176.000 0.163 0.000 0.932 913 Q CA 1.080 57.008 55.803 0.209 0.000 0.916 913 Q CB 0.112 28.922 28.738 0.120 0.000 1.024 913 Q HN 1.320 nan 8.270 nan 0.000 0.504 914 G N -0.563 108.251 108.800 0.023 0.000 2.906 914 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 914 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 914 G C -0.807 174.018 174.900 -0.125 0.000 1.170 914 G CA -0.473 44.419 45.100 -0.347 0.000 0.775 914 G HN 0.040 nan 8.290 nan 0.000 0.630 915 T N 1.965 116.468 114.554 -0.085 0.000 2.840 915 T HA 0.565 4.915 4.350 0.000 0.000 0.287 915 T C 0.108 174.822 174.700 0.023 0.000 0.991 915 T CA -0.571 61.533 62.100 0.006 0.000 0.964 915 T CB 1.983 70.891 68.868 0.066 0.000 0.954 915 T HN 0.738 nan 8.240 nan 0.000 0.438 916 Q N 1.870 121.679 119.800 0.014 0.000 2.314 916 Q HA 0.482 4.822 4.340 0.000 0.000 0.258 916 Q C -1.039 174.986 176.000 0.041 0.000 0.954 916 Q CA -0.235 55.592 55.803 0.040 0.000 0.890 916 Q CB 0.679 29.431 28.738 0.023 0.000 1.210 916 Q HN 0.478 nan 8.270 nan 0.000 0.410 917 V N 3.423 123.390 119.914 0.089 0.000 2.409 917 V HA 0.351 4.471 4.120 0.000 0.000 0.290 917 V C -0.415 175.719 176.094 0.068 0.000 1.017 917 V CA -0.537 61.776 62.300 0.022 0.000 0.841 917 V CB 1.826 33.592 31.823 -0.094 0.000 1.003 917 V HN 0.835 nan 8.190 nan 0.000 0.426 918 T N 4.817 119.387 114.554 0.026 0.000 2.841 918 T HA 0.714 5.064 4.350 0.000 0.000 0.285 918 T C -1.087 173.627 174.700 0.023 0.000 0.991 918 T CA -0.397 61.726 62.100 0.039 0.000 0.966 918 T CB 1.479 70.366 68.868 0.033 0.000 0.962 918 T HN 0.308 nan 8.240 nan 0.000 0.438 919 V N 4.745 124.682 119.914 0.038 0.000 2.409 919 V HA 0.531 4.651 4.120 0.000 0.000 0.291 919 V C 0.262 176.371 176.094 0.026 0.000 1.020 919 V CA -0.787 61.530 62.300 0.028 0.000 0.848 919 V CB 1.718 33.567 31.823 0.043 0.000 0.990 919 V HN 1.018 nan 8.190 nan 0.000 0.430 920 S N 2.979 118.689 115.700 0.016 0.000 2.508 920 S HA 0.423 4.894 4.470 0.000 0.000 0.284 920 S C 0.443 175.051 174.600 0.012 0.000 1.192 920 S CA -0.613 57.595 58.200 0.014 0.000 1.070 920 S CB 1.305 64.510 63.200 0.009 0.000 1.004 920 S HN 0.915 nan 8.310 nan 0.000 0.493 921 S N 2.798 118.506 115.700 0.013 0.000 2.549 921 S HA 0.031 4.501 4.470 0.000 0.000 0.278 921 S C 1.006 175.611 174.600 0.007 0.000 1.344 921 S CA -0.336 57.870 58.200 0.011 0.000 1.025 921 S CB 0.311 63.516 63.200 0.010 0.000 0.851 921 S HN 0.707 nan 8.310 nan 0.000 0.530 922 R N 1.084 121.588 120.500 0.006 0.000 2.161 922 R HA 0.170 4.510 4.340 0.000 0.000 0.213 922 R C 1.911 178.213 176.300 0.003 0.000 1.055 922 R CA 0.787 56.889 56.100 0.004 0.000 0.996 922 R CB -0.685 29.616 30.300 0.003 0.000 0.901 922 R HN 0.718 nan 8.270 nan 0.000 0.456 923 G N 0.271 109.073 108.800 0.003 0.000 2.913 923 G HA2 0.241 4.202 3.960 0.000 0.000 0.145 923 G HA3 0.241 4.202 3.960 0.000 0.000 0.145 923 G C -0.159 174.743 174.900 0.003 0.000 1.801 923 G CA 0.057 45.159 45.100 0.003 0.000 1.033 923 G HN 0.080 nan 8.290 nan 0.000 0.495 924 R N 0.000 120.502 120.500 0.003 0.000 2.786 924 R HA 0.000 4.340 4.340 0.000 0.000 0.208 924 R CA 0.000 56.102 56.100 0.003 0.000 0.921 924 R CB 0.000 30.302 30.300 0.003 0.000 0.687 924 R HN 0.000 nan 8.270 nan 0.000 0.535