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 2x36_1_C DATA FIRST_RESID 755 DATA SEQUENCE RMYDVTPPGV VMGLAWTAMG GSTLFVETSL RRPQXXXXXX XKDGSLEVTG DATA SEQUENCE QLGEVMKESA RIAYTFARAF LMQHAPANDY LVTSHIHLHV PEGATPKDGP DATA SEQUENCE SAGCTIVTAL LSLAMGRPVR QNLAMTGEVS LTGKILPVGG IKEKTIAAKR DATA SEQUENCE AGVTCIVLPA ENKKDFYDLA AFITEGLEVH FVEHYREIFD IAFPDEQAE 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 755 R HA 0.000 nan 4.340 nan 0.000 0.208 755 R C 0.000 176.201 176.300 -0.165 0.000 0.893 755 R CA 0.000 56.110 56.100 0.017 0.000 0.921 755 R CB 0.000 30.381 30.300 0.135 0.000 0.687 756 M N 2.113 121.445 119.600 -0.448 0.000 2.108 756 M HA -0.035 4.445 4.480 0.001 0.000 0.261 756 M C -0.566 175.271 176.300 -0.772 0.000 1.066 756 M CA 1.881 56.724 55.300 -0.761 0.000 1.107 756 M CB 0.184 32.051 32.600 -1.221 0.000 1.356 756 M HN 0.502 nan 8.290 nan 0.000 0.406 757 Y N -0.090 119.864 120.300 -0.578 0.000 2.570 757 Y HA 0.196 4.746 4.550 0.000 0.000 0.345 757 Y C 0.519 176.415 175.900 -0.007 0.000 1.014 757 Y CA -0.932 57.050 58.100 -0.196 0.000 1.063 757 Y CB 1.260 39.677 38.460 -0.071 0.000 1.272 757 Y HN 0.198 nan 8.280 nan 0.000 0.477 758 D N 0.259 120.802 120.400 0.239 0.000 2.490 758 D HA 0.018 4.658 4.640 0.001 0.000 0.244 758 D C -0.136 176.243 176.300 0.133 0.000 0.979 758 D CA 0.714 54.800 54.000 0.143 0.000 0.924 758 D CB 0.411 41.272 40.800 0.103 0.000 1.075 758 D HN 0.184 nan 8.370 nan 0.000 0.488 759 V N 1.440 121.432 119.914 0.130 0.000 2.577 759 V HA 0.521 4.641 4.120 0.001 0.000 0.303 759 V C -0.660 175.436 176.094 0.002 0.000 1.042 759 V CA -0.488 61.850 62.300 0.064 0.000 0.872 759 V CB 1.638 33.480 31.823 0.031 0.000 0.998 759 V HN 0.266 nan 8.190 nan 0.000 0.423 760 T N 5.627 120.157 114.554 -0.040 0.000 2.869 760 T HA 0.636 4.987 4.350 0.001 0.000 0.295 760 T C -2.205 172.360 174.700 -0.225 0.000 0.987 760 T CA -1.247 60.733 62.100 -0.200 0.000 1.109 760 T CB 1.165 70.010 68.868 -0.039 0.000 0.932 760 T HN 0.752 nan 8.240 nan 0.000 0.518 761 P HA 0.425 nan 4.420 nan 0.000 0.279 761 P C -2.861 174.376 177.300 -0.106 0.000 1.276 761 P CA -2.312 60.668 63.100 -0.200 0.000 0.801 761 P CB -0.625 30.939 31.700 -0.226 0.000 1.127 762 P HA 0.081 nan 4.420 nan 0.000 0.264 762 P C 0.940 178.246 177.300 0.010 0.000 1.183 762 P CA 1.484 64.584 63.100 -0.001 0.000 0.763 762 P CB -0.290 31.403 31.700 -0.012 0.000 0.807 763 G N 0.897 109.726 108.800 0.047 0.000 2.175 763 G HA2 -0.170 3.790 3.960 0.001 0.000 0.244 763 G HA3 -0.170 3.790 3.960 0.001 0.000 0.244 763 G C -0.146 174.804 174.900 0.085 0.000 0.982 763 G CA -0.137 45.008 45.100 0.074 0.000 0.641 763 G HN 0.543 nan 8.290 nan 0.000 0.527 764 V N 0.405 120.353 119.914 0.057 0.000 2.588 764 V HA 0.786 4.907 4.120 0.001 0.000 0.304 764 V C -0.153 175.980 176.094 0.065 0.000 1.042 764 V CA -0.692 61.660 62.300 0.087 0.000 0.877 764 V CB 2.101 33.955 31.823 0.052 0.000 0.996 764 V HN 0.530 nan 8.190 nan 0.000 0.425 765 V N 4.953 124.903 119.914 0.060 0.000 2.932 765 V HA 0.500 4.620 4.120 0.001 0.000 0.307 765 V C -0.269 175.716 176.094 -0.181 0.000 1.147 765 V CA -0.765 61.504 62.300 -0.051 0.000 0.951 765 V CB 2.234 34.031 31.823 -0.043 0.000 1.031 765 V HN 0.945 nan 8.190 nan 0.000 0.426 766 M N 2.310 121.707 119.600 -0.338 0.000 2.144 766 M HA 0.786 5.266 4.480 0.001 0.000 0.356 766 M C 0.283 176.413 176.300 -0.283 0.000 1.217 766 M CA -0.030 54.962 55.300 -0.513 0.000 1.087 766 M CB 1.018 33.119 32.600 -0.832 0.000 1.609 766 M HN 0.684 nan 8.290 nan 0.000 0.467 767 G N 3.548 112.214 108.800 -0.223 0.000 2.461 767 G HA2 0.636 4.596 3.960 0.001 0.000 0.329 767 G HA3 0.636 4.596 3.960 0.001 0.000 0.329 767 G C -0.996 173.836 174.900 -0.113 0.000 1.170 767 G CA -0.813 44.211 45.100 -0.126 0.000 0.935 767 G HN 0.593 nan 8.290 nan 0.000 0.492 768 L N 1.034 122.215 121.223 -0.070 0.000 2.305 768 L HA 0.635 4.976 4.340 0.001 0.000 0.284 768 L C 0.559 177.432 176.870 0.006 0.000 1.013 768 L CA -1.246 53.570 54.840 -0.039 0.000 0.819 768 L CB 0.628 42.659 42.059 -0.046 0.000 1.227 768 L HN 0.639 nan 8.230 nan 0.000 0.417 769 A N 3.317 126.160 122.820 0.037 0.000 2.305 769 A HA 0.477 4.797 4.320 0.001 0.000 0.322 769 A C -1.058 176.629 177.584 0.170 0.000 1.187 769 A CA -0.509 51.583 52.037 0.091 0.000 0.825 769 A CB 0.592 19.636 19.000 0.073 0.000 1.164 769 A HN 0.684 nan 8.150 nan 0.000 0.498 770 W N 4.617 125.912 121.300 -0.008 0.000 2.497 770 W HA 0.386 5.047 4.660 0.000 0.000 0.354 770 W C 0.480 176.999 176.519 0.000 0.000 1.111 770 W CA -0.369 56.974 57.345 -0.002 0.000 1.510 770 W CB 0.152 29.611 29.460 -0.002 0.000 1.466 770 W HN 0.785 nan 8.180 nan 0.000 0.409 771 T N 1.743 116.458 114.554 0.269 0.000 2.899 771 T HA 0.499 4.850 4.350 0.001 0.000 0.284 771 T C 1.289 176.019 174.700 0.050 0.000 1.004 771 T CA -0.076 62.085 62.100 0.101 0.000 1.043 771 T CB 1.682 70.603 68.868 0.089 0.000 1.013 771 T HN 0.461 nan 8.240 nan 0.000 0.518 772 A N 2.428 125.229 122.820 -0.032 0.000 2.076 772 A HA 0.005 4.325 4.320 0.001 0.000 0.220 772 A C 2.072 179.672 177.584 0.026 0.000 1.160 772 A CA 1.618 53.627 52.037 -0.046 0.000 0.653 772 A CB -0.930 18.035 19.000 -0.057 0.000 0.801 772 A HN 0.994 nan 8.150 nan 0.000 0.455 773 M N -3.479 116.153 119.600 0.053 0.000 2.576 773 M HA 0.529 5.009 4.480 0.001 0.000 0.322 773 M C 0.549 176.905 176.300 0.092 0.000 1.184 773 M CA 0.461 55.800 55.300 0.065 0.000 0.967 773 M CB 0.366 32.993 32.600 0.045 0.000 1.372 773 M HN 0.382 nan 8.290 nan 0.000 0.509 774 G N 0.606 109.491 108.800 0.141 0.000 2.181 774 G HA2 0.223 4.183 3.960 0.001 0.000 0.098 774 G HA3 0.223 4.183 3.960 0.001 0.000 0.098 774 G C -0.892 174.113 174.900 0.176 0.000 1.237 774 G CA -0.450 44.740 45.100 0.150 0.000 1.238 774 G HN 0.601 nan 8.290 nan 0.000 0.468 775 G N -0.406 108.455 108.800 0.102 0.000 2.420 775 G HA2 0.715 4.676 3.960 0.001 0.000 0.331 775 G HA3 0.715 4.676 3.960 0.001 0.000 0.331 775 G C -0.724 174.218 174.900 0.070 0.000 1.168 775 G CA 0.822 45.971 45.100 0.081 0.000 0.936 775 G HN 1.374 nan 8.290 nan 0.000 0.479 776 S N -0.889 114.851 115.700 0.067 0.000 2.556 776 S HA 0.687 5.157 4.470 0.001 0.000 0.271 776 S C -0.501 174.119 174.600 0.034 0.000 1.135 776 S CA -0.554 57.679 58.200 0.055 0.000 0.858 776 S CB 1.729 64.970 63.200 0.068 0.000 1.114 776 S HN 0.592 nan 8.310 nan 0.000 0.468 777 T N 4.059 118.633 114.554 0.033 0.000 2.733 777 T HA 0.535 4.885 4.350 0.001 0.000 0.294 777 T C -0.921 173.790 174.700 0.019 0.000 0.956 777 T CA -0.334 61.756 62.100 -0.017 0.000 0.987 777 T CB 0.343 69.195 68.868 -0.026 0.000 0.920 777 T HN 0.270 nan 8.240 nan 0.000 0.470 778 L N 3.092 124.289 121.223 -0.042 0.000 2.331 778 L HA 0.575 4.915 4.340 0.001 0.000 0.275 778 L C -0.516 176.319 176.870 -0.059 0.000 1.022 778 L CA -0.849 54.024 54.840 0.055 0.000 0.812 778 L CB 0.931 43.016 42.059 0.044 0.000 1.257 778 L HN 0.599 nan 8.230 nan 0.000 0.435 779 F N 2.198 122.185 119.950 0.062 0.000 2.371 779 F HA 0.412 4.940 4.527 0.001 0.000 0.363 779 F C 0.351 176.204 175.800 0.088 0.000 1.122 779 F CA -0.726 57.328 58.000 0.090 0.000 1.129 779 F CB 1.197 40.282 39.000 0.142 0.000 1.173 779 F HN 0.047 nan 8.300 nan 0.000 0.489 780 V N 3.841 123.845 119.914 0.151 0.000 2.732 780 V HA 0.281 4.402 4.120 0.001 0.000 0.297 780 V C -0.129 176.086 176.094 0.201 0.000 1.060 780 V CA -0.391 61.988 62.300 0.131 0.000 1.038 780 V CB 1.457 33.317 31.823 0.063 0.000 1.003 780 V HN 0.731 nan 8.190 nan 0.000 0.481 781 E N 1.489 121.816 120.200 0.211 0.000 2.383 781 E HA 0.677 5.028 4.350 0.001 0.000 0.275 781 E C -1.159 175.563 176.600 0.203 0.000 0.918 781 E CA -0.751 55.777 56.400 0.214 0.000 0.764 781 E CB 2.600 32.446 29.700 0.243 0.000 1.252 781 E HN 0.811 nan 8.360 nan 0.000 0.449 782 T N -1.565 113.091 114.554 0.171 0.000 2.883 782 T HA 0.751 5.102 4.350 0.001 0.000 0.301 782 T C -0.659 174.132 174.700 0.153 0.000 1.158 782 T CA -0.906 61.301 62.100 0.179 0.000 1.007 782 T CB 1.851 70.819 68.868 0.166 0.000 1.186 782 T HN 0.328 nan 8.240 nan 0.000 0.499 783 S N 0.220 116.020 115.700 0.166 0.000 2.570 783 S HA 0.610 5.081 4.470 0.001 0.000 0.270 783 S C -1.219 173.480 174.600 0.164 0.000 1.149 783 S CA -0.951 57.331 58.200 0.138 0.000 0.837 783 S CB 1.231 64.474 63.200 0.072 0.000 1.124 783 S HN 0.850 nan 8.310 nan 0.000 0.465 784 L N 3.080 124.398 121.223 0.159 0.000 2.439 784 L HA 0.485 4.825 4.340 0.001 0.000 0.269 784 L C 1.278 178.209 176.870 0.102 0.000 1.179 784 L CA 0.034 54.954 54.840 0.133 0.000 0.828 784 L CB 0.709 42.841 42.059 0.121 0.000 1.106 784 L HN 0.902 nan 8.230 nan 0.000 0.467 785 R N 1.549 122.110 120.500 0.103 0.000 2.549 785 R HA 0.374 4.714 4.340 0.001 0.000 0.361 785 R C -0.086 176.246 176.300 0.054 0.000 0.969 785 R CA -0.521 55.626 56.100 0.079 0.000 1.158 785 R CB 0.681 31.047 30.300 0.109 0.000 1.456 785 R HN 0.434 nan 8.270 nan 0.000 0.540 786 R N 0.924 121.464 120.500 0.067 0.000 2.643 786 R HA 0.244 4.584 4.340 0.001 0.000 0.269 786 R C -2.379 173.963 176.300 0.069 0.000 1.037 786 R CA -1.620 54.509 56.100 0.047 0.000 0.894 786 R CB 2.454 32.759 30.300 0.009 0.000 1.238 786 R HN -0.130 nan 8.270 nan 0.000 0.459 787 P HA 0.023 nan 4.420 nan 0.000 0.227 787 P C -0.242 177.084 177.300 0.043 0.000 1.161 787 P CA 0.834 63.959 63.100 0.041 0.000 0.788 787 P CB 0.891 32.610 31.700 0.031 0.000 0.822 797 D N -0.306 120.067 120.400 -0.046 0.000 2.619 797 D HA 0.688 5.329 4.640 0.001 0.000 0.241 797 D C 0.001 176.179 176.300 -0.203 0.000 1.087 797 D CA -0.368 53.599 54.000 -0.056 0.000 0.851 797 D CB 1.843 nan 40.800 nan 0.000 1.474 797 D HN 0.668 nan 8.370 nan 0.000 0.478 798 G N -0.792 107.895 108.800 -0.189 0.000 2.601 798 G HA2 0.741 4.701 3.960 0.001 0.000 0.317 798 G HA3 0.741 4.701 3.960 0.001 0.000 0.317 798 G C 0.036 174.895 174.900 -0.068 0.000 1.246 798 G CA 0.185 45.095 45.100 -0.316 0.000 1.012 798 G HN 1.466 nan 8.290 nan 0.000 0.494 799 S N -1.601 114.117 115.700 0.029 0.000 2.570 799 S HA 0.670 5.141 4.470 0.001 0.000 0.270 799 S C -1.855 172.747 174.600 0.003 0.000 1.149 799 S CA -0.715 57.572 58.200 0.144 0.000 0.837 799 S CB 1.911 65.300 63.200 0.314 0.000 1.124 799 S HN 1.184 nan 8.310 nan 0.000 0.465 800 L N 1.531 122.634 121.223 -0.199 0.000 2.409 800 L HA 0.675 5.015 4.340 0.001 0.000 0.272 800 L C -0.674 176.055 176.870 -0.235 0.000 0.980 800 L CA -0.177 54.455 54.840 -0.348 0.000 0.826 800 L CB 1.761 43.276 42.059 -0.907 0.000 1.268 800 L HN 0.999 nan 8.230 nan 0.000 0.407 801 E N 4.141 124.220 120.200 -0.201 0.000 2.166 801 E HA 0.623 4.973 4.350 0.001 0.000 0.275 801 E C -1.767 174.574 176.600 -0.431 0.000 0.941 801 E CA -0.707 55.531 56.400 -0.271 0.000 0.784 801 E CB 1.682 31.240 29.700 -0.236 0.000 1.115 801 E HN 0.514 nan 8.360 nan 0.000 0.399 802 V N 4.550 124.280 119.914 -0.307 0.000 2.444 802 V HA 0.324 4.445 4.120 0.001 0.000 0.294 802 V C 0.204 176.221 176.094 -0.127 0.000 1.022 802 V CA -0.593 61.584 62.300 -0.205 0.000 0.850 802 V CB 1.467 33.228 31.823 -0.103 0.000 0.992 802 V HN 0.898 nan 8.190 nan 0.000 0.426 803 T N 0.513 115.074 114.554 0.011 0.000 2.937 803 T HA 0.808 5.158 4.350 0.001 0.000 0.283 803 T C 0.789 175.631 174.700 0.237 0.000 1.012 803 T CA -0.012 62.211 62.100 0.205 0.000 0.997 803 T CB 1.876 70.957 68.868 0.355 0.000 1.136 803 T HN 1.536 nan 8.240 nan 0.000 0.551 804 G N -0.280 108.649 108.800 0.215 0.000 2.273 804 G HA2 -0.112 3.849 3.960 0.001 0.000 0.162 804 G HA3 -0.112 3.849 3.960 0.001 0.000 0.162 804 G C 0.188 175.118 174.900 0.050 0.000 1.006 804 G CA 0.186 45.327 45.100 0.068 0.000 0.704 804 G HN 1.120 nan 8.290 nan 0.000 0.487 805 Q N -0.610 119.225 119.800 0.059 0.000 2.478 805 Q HA -0.161 4.179 4.340 0.001 0.000 0.286 805 Q C 0.489 176.498 176.000 0.015 0.000 1.299 805 Q CA 0.988 56.813 55.803 0.036 0.000 0.826 805 Q CB -1.560 27.203 28.738 0.041 0.000 1.199 805 Q HN 0.801 nan 8.270 nan 0.000 0.451 806 L N -0.841 120.386 121.223 0.007 0.000 2.418 806 L HA 0.623 4.963 4.340 0.001 0.000 0.265 806 L C 1.414 178.283 176.870 -0.003 0.000 1.143 806 L CA -0.192 54.647 54.840 -0.003 0.000 0.809 806 L CB 0.431 42.486 42.059 -0.008 0.000 1.124 806 L HN 0.195 nan 8.230 nan 0.000 0.456 807 G N 0.102 108.898 108.800 -0.006 0.000 2.535 807 G HA2 0.143 4.104 3.960 0.001 0.000 0.282 807 G HA3 0.143 4.104 3.960 0.001 0.000 0.282 807 G C 0.460 175.357 174.900 -0.004 0.000 1.350 807 G CA -0.252 44.845 45.100 -0.005 0.000 1.039 807 G HN 0.725 nan 8.290 nan 0.000 0.509 808 E N -1.378 118.820 120.200 -0.003 0.000 2.153 808 E HA -0.115 4.236 4.350 0.001 0.000 0.194 808 E C 2.659 179.260 176.600 0.001 0.000 0.988 808 E CA 0.730 57.130 56.400 -0.001 0.000 0.811 808 E CB -0.224 29.476 29.700 0.000 0.000 0.746 808 E HN 0.191 nan 8.360 nan 0.000 0.466 809 V N 0.195 120.108 119.914 -0.001 0.000 2.307 809 V HA -0.242 3.878 4.120 0.001 0.000 0.245 809 V C 2.265 178.359 176.094 0.001 0.000 1.045 809 V CA 1.550 63.850 62.300 -0.000 0.000 1.024 809 V CB -0.378 31.442 31.823 -0.004 0.000 0.651 809 V HN 0.356 nan 8.190 nan 0.000 0.449 810 M N -0.590 119.009 119.600 -0.002 0.000 2.319 810 M HA -0.094 4.386 4.480 0.001 0.000 0.265 810 M C 2.124 178.424 176.300 -0.001 0.000 1.068 810 M CA 1.495 56.794 55.300 -0.002 0.000 1.118 810 M CB -0.914 31.681 32.600 -0.008 0.000 1.395 810 M HN 0.315 nan 8.290 nan 0.000 0.435 811 K N -0.172 120.227 120.400 -0.002 0.000 2.057 811 K HA -0.214 4.106 4.320 0.001 0.000 0.207 811 K C 1.927 178.531 176.600 0.007 0.000 1.049 811 K CA 1.438 57.724 56.287 -0.003 0.000 0.931 811 K CB -0.034 32.463 32.500 -0.005 0.000 0.714 811 K HN 0.137 nan 8.250 nan 0.000 0.440 812 E N 0.443 120.650 120.200 0.012 0.000 2.072 812 E HA -0.127 4.224 4.350 0.001 0.000 0.190 812 E C 1.962 178.579 176.600 0.030 0.000 0.982 812 E CA 1.177 57.590 56.400 0.022 0.000 0.803 812 E CB -0.162 29.550 29.700 0.019 0.000 0.755 812 E HN 0.107 nan 8.360 nan 0.000 0.453 813 S N -0.337 115.376 115.700 0.022 0.000 2.359 813 S HA -0.272 4.198 4.470 0.001 0.000 0.223 813 S C 2.108 176.729 174.600 0.036 0.000 1.039 813 S CA 1.826 60.041 58.200 0.024 0.000 1.042 813 S CB -0.665 62.544 63.200 0.015 0.000 0.915 813 S HN 0.429 nan 8.310 nan 0.000 0.439 814 A N 1.398 124.235 122.820 0.029 0.000 1.917 814 A HA -0.175 4.145 4.320 0.001 0.000 0.219 814 A C 2.243 179.874 177.584 0.079 0.000 1.182 814 A CA 1.890 53.950 52.037 0.039 0.000 0.633 814 A CB -0.759 18.246 19.000 0.007 0.000 0.819 814 A HN 0.651 nan 8.150 nan 0.000 0.448 815 R N -0.639 119.907 120.500 0.075 0.000 2.083 815 R HA -0.085 4.255 4.340 0.001 0.000 0.237 815 R C 2.045 178.433 176.300 0.147 0.000 1.137 815 R CA 1.749 57.926 56.100 0.127 0.000 0.951 815 R CB -0.483 29.873 30.300 0.094 0.000 0.851 815 R HN 0.634 nan 8.270 nan 0.000 0.434 816 I N 0.263 120.893 120.570 0.100 0.000 2.163 816 I HA -0.287 3.883 4.170 0.001 0.000 0.243 816 I C 2.555 178.749 176.117 0.129 0.000 1.085 816 I CA 1.370 62.728 61.300 0.096 0.000 1.347 816 I CB -0.472 37.561 38.000 0.055 0.000 1.044 816 I HN 0.230 nan 8.210 nan 0.000 0.408 817 A N 0.041 122.933 122.820 0.120 0.000 1.933 817 A HA -0.272 4.048 4.320 0.001 0.000 0.218 817 A C 2.327 180.025 177.584 0.191 0.000 1.175 817 A CA 1.423 53.541 52.037 0.136 0.000 0.628 817 A CB -1.064 17.992 19.000 0.094 0.000 0.814 817 A HN 0.556 nan 8.150 nan 0.000 0.444 818 Y N 0.912 121.247 120.300 0.058 0.000 2.145 818 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 818 Y C 2.688 178.618 175.900 0.049 0.000 1.145 818 Y CA 2.091 60.221 58.100 0.049 0.000 1.148 818 Y CB -0.218 38.265 38.460 0.039 0.000 0.981 818 Y HN 0.338 nan 8.280 nan 0.000 0.507 819 T N 0.734 115.304 114.554 0.027 0.000 2.777 819 T HA -0.228 4.123 4.350 0.001 0.000 0.266 819 T C 1.483 176.177 174.700 -0.010 0.000 1.040 819 T CA 1.600 63.664 62.100 -0.061 0.000 1.141 819 T CB -0.736 68.152 68.868 0.033 0.000 0.868 819 T HN 0.499 nan 8.240 nan 0.000 0.444 820 F N 2.146 122.075 119.950 -0.034 0.000 2.102 820 F HA 0.009 4.536 4.527 0.001 0.000 0.298 820 F C 2.486 178.279 175.800 -0.012 0.000 1.105 820 F CA 1.083 59.072 58.000 -0.019 0.000 1.239 820 F CB -0.509 38.474 39.000 -0.028 0.000 0.991 820 F HN 0.141 nan 8.300 nan 0.000 0.474 821 A N 1.076 123.818 122.820 -0.131 0.000 1.873 821 A HA -0.270 4.051 4.320 0.001 0.000 0.218 821 A C 2.242 179.727 177.584 -0.164 0.000 1.193 821 A CA 2.165 54.097 52.037 -0.176 0.000 0.629 821 A CB -0.973 18.020 19.000 -0.011 0.000 0.826 821 A HN 0.508 nan 8.150 nan 0.000 0.447 822 R N -0.680 119.711 120.500 -0.182 0.000 2.115 822 R HA -0.215 4.125 4.340 0.001 0.000 0.239 822 R C 2.454 178.645 176.300 -0.183 0.000 1.133 822 R CA 1.713 57.701 56.100 -0.187 0.000 0.935 822 R CB -0.630 29.504 30.300 -0.276 0.000 0.853 822 R HN 0.538 nan 8.270 nan 0.000 0.433 823 A N 0.166 122.854 122.820 -0.220 0.000 1.969 823 A HA -0.156 4.165 4.320 0.001 0.000 0.218 823 A C 1.956 179.363 177.584 -0.294 0.000 1.169 823 A CA 0.981 52.891 52.037 -0.212 0.000 0.635 823 A CB -0.524 18.382 19.000 -0.156 0.000 0.810 823 A HN 0.395 nan 8.150 nan 0.000 0.445 824 F N -0.102 119.507 119.950 -0.569 0.000 2.098 824 F HA -0.065 4.463 4.527 0.000 0.000 0.294 824 F C 1.838 177.464 175.800 -0.289 0.000 1.107 824 F CA 1.656 59.326 58.000 -0.550 0.000 1.234 824 F CB -0.258 38.298 39.000 -0.739 0.000 1.002 824 F HN 0.187 nan 8.300 nan 0.000 0.472 825 L N 0.370 121.544 121.223 -0.080 0.000 2.127 825 L HA -0.212 4.128 4.340 0.001 0.000 0.211 825 L C 2.333 179.121 176.870 -0.135 0.000 1.089 825 L CA 1.802 56.615 54.840 -0.046 0.000 0.757 825 L CB -0.693 41.390 42.059 0.040 0.000 0.899 825 L HN 0.383 nan 8.230 nan 0.000 0.434 826 M N -1.565 117.936 119.600 -0.165 0.000 2.319 826 M HA -0.203 4.277 4.480 0.001 0.000 0.265 826 M C 2.160 178.355 176.300 -0.175 0.000 1.068 826 M CA 1.730 56.942 55.300 -0.146 0.000 1.118 826 M CB 0.072 32.593 32.600 -0.131 0.000 1.395 826 M HN 0.509 nan 8.290 nan 0.000 0.435 827 Q N -1.394 118.260 119.800 -0.244 0.000 2.304 827 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 827 Q C 2.082 177.908 176.000 -0.291 0.000 0.936 827 Q CA 0.655 56.305 55.803 -0.254 0.000 0.878 827 Q CB -0.221 28.351 28.738 -0.276 0.000 0.983 827 Q HN 0.627 nan 8.270 nan 0.000 0.516 828 H N -0.408 118.352 119.070 -0.517 0.000 2.389 828 H HA 0.087 4.643 4.556 0.001 0.000 0.299 828 H C -0.483 174.698 175.328 -0.245 0.000 1.081 828 H CA 1.371 57.135 56.048 -0.473 0.000 1.345 828 H CB 0.430 29.752 29.762 -0.733 0.000 1.393 828 H HN 0.257 nan 8.280 nan 0.000 0.520 829 A N 0.928 123.554 122.820 -0.323 0.000 2.984 829 A HA 0.333 4.653 4.320 0.001 0.000 0.320 829 A C -2.136 175.357 177.584 -0.151 0.000 1.142 829 A CA -1.172 50.704 52.037 -0.267 0.000 0.772 829 A CB 0.751 19.628 19.000 -0.205 0.000 1.195 829 A HN 0.161 nan 8.150 nan 0.000 0.459 830 P HA -0.159 nan 4.420 nan 0.000 0.219 830 P C 1.656 178.908 177.300 -0.079 0.000 1.146 830 P CA 1.863 64.898 63.100 -0.108 0.000 0.808 830 P CB 0.304 31.940 31.700 -0.106 0.000 0.779 831 A N -0.815 121.958 122.820 -0.078 0.000 1.969 831 A HA -0.127 4.194 4.320 0.001 0.000 0.218 831 A C 1.500 179.064 177.584 -0.033 0.000 1.169 831 A CA 0.883 52.888 52.037 -0.053 0.000 0.635 831 A CB -1.199 17.769 19.000 -0.054 0.000 0.810 831 A HN 0.157 nan 8.150 nan 0.000 0.445 832 N N 1.338 120.019 118.700 -0.031 0.000 2.415 832 N HA 0.049 4.789 4.740 0.001 0.000 0.246 832 N C -0.171 175.355 175.510 0.027 0.000 1.078 832 N CA 0.094 53.149 53.050 0.008 0.000 0.942 832 N CB 0.718 39.209 38.487 0.007 0.000 1.140 832 N HN 0.477 nan 8.380 nan 0.000 0.501 833 D N 2.770 123.195 120.400 0.042 0.000 2.339 833 D HA -0.129 4.511 4.640 0.001 0.000 0.217 833 D C 1.194 177.529 176.300 0.057 0.000 1.050 833 D CA -0.121 53.894 54.000 0.025 0.000 0.856 833 D CB -0.312 40.487 40.800 -0.001 0.000 0.922 833 D HN 0.589 nan 8.370 nan 0.000 0.518 834 Y N 1.479 121.768 120.300 -0.018 0.000 2.165 834 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 834 Y C 2.167 178.067 175.900 -0.000 0.000 1.155 834 Y CA 1.498 59.596 58.100 -0.005 0.000 1.164 834 Y CB -0.056 38.410 38.460 0.010 0.000 0.978 834 Y HN -0.090 nan 8.280 nan 0.000 0.513 835 L N -1.419 119.934 121.223 0.217 0.000 2.109 835 L HA -0.181 4.159 4.340 0.001 0.000 0.207 835 L C 2.280 179.146 176.870 -0.005 0.000 1.086 835 L CA 0.776 55.693 54.840 0.128 0.000 0.760 835 L CB -0.617 41.495 42.059 0.089 0.000 0.910 835 L HN 0.111 nan 8.230 nan 0.000 0.437 836 V N -0.067 119.820 119.914 -0.044 0.000 2.515 836 V HA -0.234 3.887 4.120 0.001 0.000 0.250 836 V C 2.534 178.569 176.094 -0.098 0.000 1.058 836 V CA 2.337 64.590 62.300 -0.079 0.000 1.064 836 V CB -0.581 31.201 31.823 -0.068 0.000 0.675 836 V HN 0.687 nan 8.190 nan 0.000 0.461 837 T N -4.337 110.140 114.554 -0.129 0.000 3.038 837 T HA 0.127 4.477 4.350 0.001 0.000 0.244 837 T C 0.985 175.495 174.700 -0.316 0.000 1.016 837 T CA 0.333 62.324 62.100 -0.183 0.000 1.098 837 T CB 0.025 68.810 68.868 -0.137 0.000 0.954 837 T HN 0.338 nan 8.240 nan 0.000 0.469 838 S N 1.677 117.178 115.700 -0.332 0.000 2.580 838 S HA 0.317 4.788 4.470 0.001 0.000 0.274 838 S C -0.561 173.858 174.600 -0.302 0.000 1.329 838 S CA -0.631 57.339 58.200 -0.385 0.000 1.036 838 S CB 0.185 63.020 63.200 -0.609 0.000 0.919 838 S HN 0.430 nan 8.310 nan 0.000 0.515 839 H N 1.785 120.813 119.070 -0.070 0.000 2.640 839 H HA 0.462 5.018 4.556 0.001 0.000 0.297 839 H C -0.312 175.017 175.328 0.001 0.000 1.073 839 H CA -0.068 55.968 56.048 -0.019 0.000 1.305 839 H CB 0.246 30.000 29.762 -0.013 0.000 1.404 839 H HN 0.401 nan 8.280 nan 0.000 0.459 840 I N 2.142 122.782 120.570 0.116 0.000 2.846 840 I HA 0.177 4.347 4.170 0.001 0.000 0.307 840 I C 0.059 176.244 176.117 0.113 0.000 1.053 840 I CA -0.829 60.543 61.300 0.121 0.000 1.050 840 I CB 2.537 40.617 38.000 0.132 0.000 1.239 840 I HN 0.491 nan 8.210 nan 0.000 0.439 841 H N 4.655 123.755 119.070 0.050 0.000 2.547 841 H HA 0.528 5.084 4.556 0.001 0.000 0.342 841 H C -1.844 173.523 175.328 0.064 0.000 1.048 841 H CA -0.705 55.368 56.048 0.041 0.000 1.204 841 H CB 2.094 31.883 29.762 0.045 0.000 1.493 841 H HN 0.402 nan 8.280 nan 0.000 0.511 842 L N 5.664 126.993 121.223 0.176 0.000 2.329 842 L HA 0.344 4.684 4.340 0.001 0.000 0.279 842 L C -1.064 176.004 176.870 0.330 0.000 1.014 842 L CA -0.429 54.543 54.840 0.220 0.000 0.814 842 L CB 1.274 43.379 42.059 0.078 0.000 1.257 842 L HN 0.688 nan 8.230 nan 0.000 0.424 843 H N 4.433 123.630 119.070 0.211 0.000 2.481 843 H HA 0.533 5.089 4.556 0.001 0.000 0.333 843 H C -1.501 173.899 175.328 0.119 0.000 1.066 843 H CA -0.788 55.363 56.048 0.172 0.000 1.209 843 H CB 1.869 31.732 29.762 0.169 0.000 1.445 843 H HN 0.502 nan 8.280 nan 0.000 0.488 844 V N 8.129 127.803 119.914 -0.400 0.000 2.293 844 V HA 0.191 4.311 4.120 0.001 0.000 0.275 844 V C -2.119 173.695 176.094 -0.467 0.000 1.021 844 V CA -1.619 60.506 62.300 -0.292 0.000 0.815 844 V CB 0.817 32.560 31.823 -0.133 0.000 1.025 844 V HN 0.737 nan 8.190 nan 0.000 0.448 845 P HA 0.124 nan 4.420 nan 0.000 0.268 845 P C 0.046 177.296 177.300 -0.083 0.000 1.208 845 P CA -0.026 62.974 63.100 -0.167 0.000 0.777 845 P CB 0.649 32.369 31.700 0.032 0.000 0.875 846 E N 0.358 120.546 120.200 -0.020 0.000 2.374 846 E HA 0.422 4.772 4.350 0.001 0.000 0.260 846 E C 0.935 177.545 176.600 0.017 0.000 1.101 846 E CA 0.041 56.442 56.400 0.001 0.000 0.907 846 E CB 0.351 30.067 29.700 0.027 0.000 1.014 846 E HN 0.699 nan 8.360 nan 0.000 0.427 847 G N 0.620 109.427 108.800 0.013 0.000 3.505 847 G HA2 -0.087 3.873 3.960 0.001 0.000 0.210 847 G HA3 -0.087 3.873 3.960 0.001 0.000 0.210 847 G C 0.008 174.917 174.900 0.016 0.000 1.047 847 G CA -0.143 44.971 45.100 0.022 0.000 0.884 847 G HN 0.716 nan 8.290 nan 0.000 0.434 848 A N 1.911 124.739 122.820 0.012 0.000 2.401 848 A HA 0.635 4.955 4.320 0.001 0.000 0.259 848 A C 1.115 178.673 177.584 -0.045 0.000 1.103 848 A CA 0.991 53.032 52.037 0.006 0.000 0.789 848 A CB -0.103 18.913 19.000 0.028 0.000 1.035 848 A HN 1.682 nan 8.150 nan 0.000 0.491 849 T N 0.752 115.239 114.554 -0.111 0.000 2.788 849 T HA 0.171 4.521 4.350 0.001 0.000 0.333 849 T C -1.747 172.886 174.700 -0.112 0.000 1.090 849 T CA -0.400 61.605 62.100 -0.159 0.000 1.094 849 T CB -0.128 68.546 68.868 -0.324 0.000 0.999 849 T HN 0.400 nan 8.240 nan 0.000 0.549 850 P HA -0.053 nan 4.420 nan 0.000 0.226 850 P C 1.172 178.437 177.300 -0.059 0.000 1.146 850 P CA 1.001 64.062 63.100 -0.065 0.000 0.773 850 P CB -0.050 31.614 31.700 -0.059 0.000 0.772 851 K N -1.281 119.062 120.400 -0.095 0.000 2.242 851 K HA 0.026 4.346 4.320 0.001 0.000 0.200 851 K C 1.335 177.937 176.600 0.002 0.000 1.050 851 K CA 0.828 57.078 56.287 -0.062 0.000 0.981 851 K CB -0.460 31.968 32.500 -0.120 0.000 0.795 851 K HN -0.086 nan 8.250 nan 0.000 0.477 852 D N 1.117 121.513 120.400 -0.006 0.000 2.347 852 D HA 0.041 4.681 4.640 0.001 0.000 0.213 852 D C 1.791 178.126 176.300 0.059 0.000 0.985 852 D CA 0.644 54.707 54.000 0.105 0.000 0.879 852 D CB 0.086 40.992 40.800 0.175 0.000 0.919 852 D HN 0.336 nan 8.370 nan 0.000 0.526 853 G N 1.567 110.377 108.800 0.017 0.000 2.631 853 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 853 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 853 G C -0.547 174.363 174.900 0.018 0.000 1.214 853 G CA 1.022 46.128 45.100 0.010 0.000 0.785 853 G HN 0.326 nan 8.290 nan 0.000 0.596 854 P HA -0.083 nan 4.420 nan 0.000 0.221 854 P C 2.086 179.399 177.300 0.022 0.000 1.145 854 P CA 1.819 64.931 63.100 0.019 0.000 0.795 854 P CB -0.234 31.476 31.700 0.018 0.000 0.775 855 S N -0.582 115.140 115.700 0.037 0.000 2.507 855 S HA -0.007 4.463 4.470 0.001 0.000 0.235 855 S C 1.866 176.478 174.600 0.021 0.000 0.988 855 S CA 0.718 58.940 58.200 0.036 0.000 0.944 855 S CB -1.093 62.146 63.200 0.065 0.000 0.762 855 S HN 0.124 nan 8.310 nan 0.000 0.526 856 A N 1.000 123.831 122.820 0.018 0.000 2.209 856 A HA 0.364 4.684 4.320 0.001 0.000 0.212 856 A C 2.113 179.703 177.584 0.010 0.000 1.158 856 A CA 0.877 52.919 52.037 0.009 0.000 0.742 856 A CB -1.379 17.624 19.000 0.006 0.000 0.790 856 A HN 0.639 nan 8.150 nan 0.000 0.472 857 G N 0.344 109.150 108.800 0.010 0.000 2.433 857 G HA2 -0.355 3.605 3.960 0.001 0.000 0.216 857 G HA3 -0.355 3.605 3.960 0.001 0.000 0.216 857 G C 1.816 176.721 174.900 0.008 0.000 1.186 857 G CA 1.566 46.670 45.100 0.007 0.000 0.779 857 G HN 0.930 nan 8.290 nan 0.000 0.543 858 C N 0.138 119.452 119.300 0.023 0.000 2.401 858 C HA -0.075 4.385 4.460 0.001 0.000 0.276 858 C C 2.914 177.955 174.990 0.085 0.000 1.233 858 C CA 1.709 60.778 59.018 0.085 0.000 1.753 858 C CB -1.490 26.313 27.740 0.105 0.000 2.029 858 C HN 0.331 nan 8.230 nan 0.000 0.478 859 T N 1.975 116.551 114.554 0.037 0.000 2.746 859 T HA -0.062 4.288 4.350 0.001 0.000 0.267 859 T C 1.738 176.462 174.700 0.040 0.000 1.039 859 T CA 1.941 64.054 62.100 0.021 0.000 1.142 859 T CB -0.380 68.482 68.868 -0.010 0.000 0.866 859 T HN 0.634 nan 8.240 nan 0.000 0.444 860 I N 0.910 121.502 120.570 0.038 0.000 2.179 860 I HA -0.163 4.007 4.170 0.001 0.000 0.242 860 I C 2.535 178.689 176.117 0.063 0.000 1.088 860 I CA 0.913 62.245 61.300 0.053 0.000 1.357 860 I CB -0.685 37.344 38.000 0.048 0.000 1.051 860 I HN 0.082 nan 8.210 nan 0.000 0.409 861 V N 0.895 120.821 119.914 0.020 0.000 2.252 861 V HA -0.349 3.771 4.120 0.001 0.000 0.249 861 V C 2.557 178.667 176.094 0.026 0.000 1.056 861 V CA 2.754 65.026 62.300 -0.046 0.000 1.022 861 V CB -1.241 30.383 31.823 -0.332 0.000 0.641 861 V HN 0.496 nan 8.190 nan 0.000 0.445 862 T N 0.341 114.958 114.554 0.106 0.000 2.684 862 T HA -0.208 4.143 4.350 0.001 0.000 0.267 862 T C 2.087 176.932 174.700 0.243 0.000 1.036 862 T CA 1.715 63.977 62.100 0.269 0.000 1.148 862 T CB -0.622 68.358 68.868 0.187 0.000 0.863 862 T HN 0.600 nan 8.240 nan 0.000 0.436 863 A N 1.480 124.389 122.820 0.149 0.000 1.884 863 A HA -0.136 4.184 4.320 0.001 0.000 0.219 863 A C 2.355 180.026 177.584 0.145 0.000 1.197 863 A CA 1.683 53.802 52.037 0.137 0.000 0.637 863 A CB -1.078 17.989 19.000 0.112 0.000 0.827 863 A HN 0.495 nan 8.150 nan 0.000 0.450 864 L N -1.025 120.283 121.223 0.141 0.000 2.056 864 L HA -0.168 4.172 4.340 0.001 0.000 0.207 864 L C 2.625 179.569 176.870 0.123 0.000 1.078 864 L CA 1.126 56.056 54.840 0.151 0.000 0.749 864 L CB -0.491 41.670 42.059 0.171 0.000 0.901 864 L HN 0.393 nan 8.230 nan 0.000 0.433 865 L N -0.956 120.345 121.223 0.130 0.000 2.056 865 L HA -0.189 4.151 4.340 0.001 0.000 0.207 865 L C 2.876 179.735 176.870 -0.017 0.000 1.078 865 L CA 1.398 56.295 54.840 0.095 0.000 0.749 865 L CB -0.593 41.588 42.059 0.204 0.000 0.901 865 L HN 0.297 nan 8.230 nan 0.000 0.433 866 S N 0.374 116.144 115.700 0.116 0.000 2.368 866 S HA -0.205 4.266 4.470 0.001 0.000 0.225 866 S C 2.017 176.602 174.600 -0.024 0.000 1.030 866 S CA 1.250 59.503 58.200 0.088 0.000 0.999 866 S CB -0.299 63.112 63.200 0.352 0.000 0.844 866 S HN 0.289 nan 8.310 nan 0.000 0.459 867 L N 1.937 123.155 121.223 -0.009 0.000 2.046 867 L HA 0.185 4.525 4.340 0.001 0.000 0.208 867 L C 2.576 179.225 176.870 -0.368 0.000 1.077 867 L CA 2.061 56.848 54.840 -0.089 0.000 0.747 867 L CB -1.212 40.863 42.059 0.026 0.000 0.896 867 L HN 0.379 nan 8.230 nan 0.000 0.432 868 A N -1.152 121.433 122.820 -0.391 0.000 2.066 868 A HA -0.104 4.217 4.320 0.001 0.000 0.218 868 A C 2.132 179.452 177.584 -0.441 0.000 1.157 868 A CA 1.692 53.295 52.037 -0.725 0.000 0.670 868 A CB -0.508 18.353 19.000 -0.231 0.000 0.804 868 A HN 0.543 nan 8.150 nan 0.000 0.453 869 M N -1.231 118.216 119.600 -0.255 0.000 2.428 869 M HA 0.195 4.676 4.480 0.001 0.000 0.239 869 M C 1.115 177.326 176.300 -0.149 0.000 1.121 869 M CA 0.595 55.794 55.300 -0.169 0.000 1.019 869 M CB 0.427 32.918 32.600 -0.180 0.000 1.485 869 M HN 0.531 nan 8.290 nan 0.000 0.484 870 G N 2.391 111.088 108.800 -0.171 0.000 2.323 870 G HA2 -0.236 3.724 3.960 0.001 0.000 0.292 870 G HA3 -0.236 3.724 3.960 0.001 0.000 0.292 870 G C -0.330 174.537 174.900 -0.055 0.000 1.040 870 G CA 0.069 45.108 45.100 -0.102 0.000 0.942 870 G HN 0.390 nan 8.290 nan 0.000 0.506 871 R N -0.086 120.387 120.500 -0.045 0.000 2.515 871 R HA 0.412 4.752 4.340 0.001 0.000 0.291 871 R C -2.725 173.643 176.300 0.114 0.000 1.046 871 R CA -1.652 54.454 56.100 0.011 0.000 0.914 871 R CB 2.931 33.202 30.300 -0.048 0.000 1.191 871 R HN 0.217 nan 8.270 nan 0.000 0.435 872 P HA 0.199 nan 4.420 nan 0.000 0.279 872 P C -0.032 177.332 177.300 0.107 0.000 1.252 872 P CA -0.428 62.721 63.100 0.081 0.000 0.811 872 P CB 1.055 32.759 31.700 0.007 0.000 1.035 873 V N 2.155 122.065 119.914 -0.006 0.000 3.003 873 V HA 0.156 4.276 4.120 0.001 0.000 0.305 873 V C 1.496 177.479 176.094 -0.186 0.000 1.078 873 V CA -0.446 61.716 62.300 -0.230 0.000 1.083 873 V CB -0.010 31.644 31.823 -0.282 0.000 1.039 873 V HN 0.637 nan 8.190 nan 0.000 0.481 874 R N 2.774 123.117 120.500 -0.261 0.000 2.638 874 R HA 0.015 4.355 4.340 0.001 0.000 0.268 874 R C -0.006 176.218 176.300 -0.127 0.000 1.006 874 R CA -0.066 55.929 56.100 -0.176 0.000 1.088 874 R CB 0.339 30.511 30.300 -0.214 0.000 0.950 874 R HN 0.702 nan 8.270 nan 0.000 0.419 875 Q N 2.662 122.416 119.800 -0.078 0.000 2.340 875 Q HA 0.020 4.361 4.340 0.001 0.000 0.249 875 Q C -0.002 175.969 176.000 -0.048 0.000 0.957 875 Q CA -0.239 55.537 55.803 -0.045 0.000 0.882 875 Q CB 0.658 29.384 28.738 -0.020 0.000 1.235 875 Q HN 0.792 nan 8.270 nan 0.000 0.439 876 N N -0.623 118.060 118.700 -0.029 0.000 2.753 876 N HA -0.200 4.541 4.740 0.001 0.000 0.251 876 N C -0.712 174.755 175.510 -0.072 0.000 1.097 876 N CA 0.593 53.623 53.050 -0.034 0.000 0.786 876 N CB -1.131 37.344 38.487 -0.021 0.000 1.137 876 N HN 0.424 nan 8.380 nan 0.000 0.566 877 L N 0.544 121.703 121.223 -0.106 0.000 2.292 877 L HA 0.692 5.032 4.340 0.001 0.000 0.284 877 L C 0.265 177.041 176.870 -0.157 0.000 1.065 877 L CA -0.620 54.136 54.840 -0.141 0.000 0.806 877 L CB 1.184 43.128 42.059 -0.192 0.000 1.175 877 L HN 0.215 nan 8.230 nan 0.000 0.431 878 A N 6.539 129.267 122.820 -0.153 0.000 2.515 878 A HA 0.962 5.282 4.320 0.001 0.000 0.296 878 A C -0.924 176.571 177.584 -0.148 0.000 1.094 878 A CA -0.467 51.473 52.037 -0.162 0.000 0.718 878 A CB 1.690 20.596 19.000 -0.156 0.000 1.307 878 A HN 0.898 nan 8.150 nan 0.000 0.408 879 M N -0.382 119.138 119.600 -0.133 0.000 2.603 879 M HA 0.798 5.279 4.480 0.001 0.000 0.275 879 M C -1.040 175.210 176.300 -0.082 0.000 1.226 879 M CA -0.320 54.911 55.300 -0.116 0.000 0.870 879 M CB 1.879 34.411 32.600 -0.114 0.000 1.716 879 M HN 0.795 nan 8.290 nan 0.000 0.482 880 T N -0.076 114.437 114.554 -0.068 0.000 2.894 880 T HA 0.892 5.242 4.350 0.001 0.000 0.309 880 T C -1.021 173.663 174.700 -0.027 0.000 1.208 880 T CA 0.351 62.429 62.100 -0.038 0.000 1.016 880 T CB 1.986 70.835 68.868 -0.031 0.000 1.192 880 T HN 1.674 nan 8.240 nan 0.000 0.491 881 G N 2.685 111.480 108.800 -0.008 0.000 2.088 881 G HA2 0.254 4.214 3.960 0.001 0.000 0.222 881 G HA3 0.254 4.214 3.960 0.001 0.000 0.222 881 G C -1.096 173.803 174.900 -0.002 0.000 1.690 881 G CA -0.759 44.338 45.100 -0.006 0.000 0.923 881 G HN 0.847 nan 8.290 nan 0.000 0.730 882 E N 0.352 120.550 120.200 -0.004 0.000 2.398 882 E HA 0.487 4.837 4.350 0.001 0.000 0.263 882 E C -0.205 176.373 176.600 -0.037 0.000 1.046 882 E CA -0.362 56.032 56.400 -0.011 0.000 0.908 882 E CB 1.100 30.798 29.700 -0.004 0.000 0.963 882 E HN 0.370 nan 8.360 nan 0.000 0.431 883 V N 3.851 123.731 119.914 -0.056 0.000 2.531 883 V HA 0.177 4.297 4.120 0.001 0.000 0.301 883 V C 0.151 176.168 176.094 -0.129 0.000 1.034 883 V CA -0.807 61.419 62.300 -0.124 0.000 0.865 883 V CB 1.329 33.038 31.823 -0.190 0.000 0.995 883 V HN 0.819 nan 8.190 nan 0.000 0.424 884 S N 4.838 120.453 115.700 -0.143 0.000 2.608 884 S HA 0.390 4.860 4.470 0.001 0.000 0.261 884 S C 0.951 175.460 174.600 -0.151 0.000 1.314 884 S CA -0.403 57.736 58.200 -0.101 0.000 0.992 884 S CB 0.584 63.748 63.200 -0.060 0.000 0.935 884 S HN 0.559 nan 8.310 nan 0.000 0.564 885 L N 0.801 122.004 121.223 -0.035 0.000 2.376 885 L HA -0.004 4.336 4.340 0.001 0.000 0.219 885 L C 2.407 179.355 176.870 0.130 0.000 1.133 885 L CA 1.205 56.084 54.840 0.065 0.000 0.816 885 L CB -0.953 41.155 42.059 0.082 0.000 0.933 885 L HN 0.982 nan 8.230 nan 0.000 0.449 886 T N -4.391 110.190 114.554 0.046 0.000 3.107 886 T HA 0.280 4.631 4.350 0.001 0.000 0.249 886 T C 1.406 176.128 174.700 0.038 0.000 1.096 886 T CA 0.446 62.615 62.100 0.116 0.000 1.012 886 T CB 0.696 69.617 68.868 0.088 0.000 0.977 886 T HN 0.407 nan 8.240 nan 0.000 0.527 887 G N 1.521 110.090 108.800 -0.385 0.000 2.176 887 G HA2 -0.240 3.720 3.960 0.001 0.000 0.232 887 G HA3 -0.240 3.720 3.960 0.001 0.000 0.232 887 G C -0.034 174.773 174.900 -0.156 0.000 0.986 887 G CA -0.054 44.583 45.100 -0.771 0.000 0.643 887 G HN 0.761 nan 8.290 nan 0.000 0.522 888 K N 0.978 121.364 120.400 -0.022 0.000 2.451 888 K HA 0.311 4.631 4.320 0.001 0.000 0.280 888 K C 0.473 177.011 176.600 -0.104 0.000 1.020 888 K CA -0.327 55.950 56.287 -0.017 0.000 1.008 888 K CB 0.070 32.582 32.500 0.020 0.000 0.917 888 K HN 0.090 nan 8.250 nan 0.000 0.478 889 I N 6.143 126.632 120.570 -0.136 0.000 2.312 889 I HA 0.129 4.300 4.170 0.001 0.000 0.291 889 I C -0.185 175.885 176.117 -0.079 0.000 1.031 889 I CA -0.694 60.551 61.300 -0.091 0.000 1.293 889 I CB 0.410 38.366 38.000 -0.072 0.000 1.403 889 I HN 0.436 nan 8.210 nan 0.000 0.484 890 L N 9.014 130.206 121.223 -0.050 0.000 2.334 890 L HA 0.564 4.904 4.340 0.001 0.000 0.275 890 L C -1.972 174.888 176.870 -0.017 0.000 1.036 890 L CA -2.386 52.434 54.840 -0.033 0.000 0.807 890 L CB 0.510 42.556 42.059 -0.023 0.000 1.231 890 L HN 0.336 nan 8.230 nan 0.000 0.438 891 P HA 0.153 nan 4.420 nan 0.000 0.268 891 P C -0.643 176.666 177.300 0.014 0.000 1.205 891 P CA 0.004 63.104 63.100 -0.000 0.000 0.771 891 P CB 0.954 32.653 31.700 -0.003 0.000 0.858 892 V N 0.201 120.124 119.914 0.015 0.000 3.158 892 V HA 0.916 5.036 4.120 0.001 0.000 0.315 892 V C 0.393 176.502 176.094 0.025 0.000 1.148 892 V CA -0.744 61.580 62.300 0.040 0.000 1.042 892 V CB 1.193 33.041 31.823 0.042 0.000 1.101 892 V HN 0.658 nan 8.190 nan 0.000 0.448 893 G N -0.830 108.024 108.800 0.091 0.000 2.588 893 G HA2 0.534 4.494 3.960 0.001 0.000 0.281 893 G HA3 0.534 4.494 3.960 0.001 0.000 0.281 893 G C 0.921 175.544 174.900 -0.463 0.000 1.236 893 G CA -0.216 44.838 45.100 -0.077 0.000 0.969 893 G HN 2.460 nan 8.290 nan 0.000 0.504 894 G N -1.117 106.912 108.800 -1.285 0.000 2.198 894 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 894 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 894 G C 1.054 175.598 174.900 -0.594 0.000 1.025 894 G CA 0.364 44.619 45.100 -1.409 0.000 0.769 894 G HN 0.431 nan 8.290 nan 0.000 0.507 895 I N 0.578 120.919 120.570 -0.382 0.000 2.127 895 I HA -0.173 3.998 4.170 0.001 0.000 0.241 895 I C 2.652 178.679 176.117 -0.150 0.000 1.075 895 I CA 2.384 63.579 61.300 -0.176 0.000 1.334 895 I CB -1.210 36.747 38.000 -0.072 0.000 1.040 895 I HN 0.546 nan 8.210 nan 0.000 0.405 896 K N 1.301 121.592 120.400 -0.182 0.000 2.001 896 K HA -0.292 4.028 4.320 0.001 0.000 0.223 896 K C 2.012 178.526 176.600 -0.143 0.000 1.055 896 K CA 2.599 58.794 56.287 -0.153 0.000 0.965 896 K CB -0.141 32.273 32.500 -0.143 0.000 0.730 896 K HN 0.178 nan 8.250 nan 0.000 0.449 897 E N 0.421 120.507 120.200 -0.191 0.000 2.058 897 E HA -0.166 4.185 4.350 0.001 0.000 0.194 897 E C 1.995 178.544 176.600 -0.086 0.000 0.997 897 E CA 1.838 58.163 56.400 -0.124 0.000 0.801 897 E CB 0.001 29.610 29.700 -0.152 0.000 0.746 897 E HN 0.324 nan 8.360 nan 0.000 0.450 898 K N -0.311 120.017 120.400 -0.119 0.000 2.147 898 K HA -0.085 4.236 4.320 0.001 0.000 0.205 898 K C 2.039 178.607 176.600 -0.053 0.000 1.049 898 K CA 1.556 57.804 56.287 -0.065 0.000 0.936 898 K CB -0.087 32.370 32.500 -0.072 0.000 0.722 898 K HN 0.110 nan 8.250 nan 0.000 0.446 899 T N 1.202 115.721 114.554 -0.057 0.000 2.937 899 T HA 0.059 4.409 4.350 0.001 0.000 0.260 899 T C 1.868 176.528 174.700 -0.066 0.000 1.051 899 T CA 0.579 62.659 62.100 -0.035 0.000 1.141 899 T CB -0.023 68.843 68.868 -0.004 0.000 0.879 899 T HN 0.101 nan 8.240 nan 0.000 0.459 900 I N 1.702 122.224 120.570 -0.080 0.000 2.179 900 I HA -0.177 3.993 4.170 0.001 0.000 0.242 900 I C 2.970 179.057 176.117 -0.050 0.000 1.088 900 I CA 1.210 62.460 61.300 -0.083 0.000 1.357 900 I CB -0.513 37.450 38.000 -0.062 0.000 1.051 900 I HN 0.187 nan 8.210 nan 0.000 0.409 901 A N 0.859 123.661 122.820 -0.030 0.000 1.933 901 A HA -0.156 4.165 4.320 0.001 0.000 0.218 901 A C 2.576 180.149 177.584 -0.017 0.000 1.175 901 A CA 1.801 53.833 52.037 -0.010 0.000 0.628 901 A CB -0.833 18.170 19.000 0.006 0.000 0.814 901 A HN 0.436 nan 8.150 nan 0.000 0.444 902 A N -0.030 122.769 122.820 -0.035 0.000 1.859 902 A HA -0.275 4.045 4.320 0.001 0.000 0.217 902 A C 2.143 179.705 177.584 -0.037 0.000 1.198 902 A CA 2.378 54.389 52.037 -0.042 0.000 0.629 902 A CB -0.628 18.342 19.000 -0.051 0.000 0.830 902 A HN 0.532 nan 8.150 nan 0.000 0.446 903 K N -0.864 119.506 120.400 -0.050 0.000 2.057 903 K HA -0.165 4.155 4.320 0.001 0.000 0.207 903 K C 2.302 178.884 176.600 -0.031 0.000 1.049 903 K CA 1.559 57.812 56.287 -0.057 0.000 0.931 903 K CB -0.182 32.252 32.500 -0.110 0.000 0.714 903 K HN 0.408 nan 8.250 nan 0.000 0.440 904 R N -0.366 120.121 120.500 -0.022 0.000 2.154 904 R HA -0.161 4.179 4.340 0.001 0.000 0.248 904 R C 1.303 177.614 176.300 0.019 0.000 1.155 904 R CA 1.698 57.801 56.100 0.004 0.000 0.979 904 R CB -0.140 30.168 30.300 0.014 0.000 0.869 904 R HN 0.264 nan 8.270 nan 0.000 0.452 905 A N -1.127 121.704 122.820 0.019 0.000 2.430 905 A HA 0.329 4.649 4.320 0.001 0.000 0.243 905 A C 0.973 178.581 177.584 0.039 0.000 1.254 905 A CA 0.380 52.443 52.037 0.043 0.000 0.914 905 A CB 0.323 19.356 19.000 0.056 0.000 0.998 905 A HN 0.455 nan 8.150 nan 0.000 0.515 906 G N -0.626 108.185 108.800 0.018 0.000 2.176 906 G HA2 -0.179 3.781 3.960 0.001 0.000 0.252 906 G HA3 -0.179 3.781 3.960 0.001 0.000 0.252 906 G C 0.081 174.984 174.900 0.004 0.000 1.024 906 G CA 0.165 45.273 45.100 0.014 0.000 0.755 906 G HN 0.765 nan 8.290 nan 0.000 0.507 907 V N 0.484 120.391 119.914 -0.012 0.000 2.470 907 V HA 0.457 4.578 4.120 0.001 0.000 0.276 907 V C 1.525 177.598 176.094 -0.035 0.000 1.040 907 V CA 1.135 63.416 62.300 -0.031 0.000 1.008 907 V CB 1.384 33.175 31.823 -0.053 0.000 0.990 907 V HN 0.459 nan 8.190 nan 0.000 0.477 908 T N 3.247 117.780 114.554 -0.034 0.000 3.044 908 T HA 0.074 4.425 4.350 0.001 0.000 0.250 908 T C 0.288 174.962 174.700 -0.044 0.000 1.081 908 T CA 0.247 62.327 62.100 -0.033 0.000 1.040 908 T CB -0.102 68.752 68.868 -0.023 0.000 0.962 908 T HN 0.700 nan 8.240 nan 0.000 0.506 909 C N 2.649 121.915 119.300 -0.057 0.000 2.599 909 C HA 0.751 5.211 4.460 0.001 0.000 0.354 909 C C -0.714 174.222 174.990 -0.090 0.000 1.092 909 C CA -1.448 57.535 59.018 -0.059 0.000 1.280 909 C CB -0.475 27.245 27.740 -0.033 0.000 1.829 909 C HN 0.595 nan 8.230 nan 0.000 0.454 910 I N 4.182 124.675 120.570 -0.127 0.000 2.603 910 I HA 0.904 5.074 4.170 0.001 0.000 0.300 910 I C -1.147 174.839 176.117 -0.218 0.000 1.017 910 I CA -0.598 60.598 61.300 -0.172 0.000 1.098 910 I CB 2.139 40.030 38.000 -0.181 0.000 1.279 910 I HN 0.302 nan 8.210 nan 0.000 0.437 911 V N 6.634 126.423 119.914 -0.209 0.000 2.357 911 V HA 0.520 4.640 4.120 0.001 0.000 0.284 911 V C 0.045 175.997 176.094 -0.236 0.000 1.018 911 V CA -0.358 61.808 62.300 -0.223 0.000 0.841 911 V CB 1.190 32.900 31.823 -0.188 0.000 0.991 911 V HN 0.597 nan 8.190 nan 0.000 0.437 912 L N 6.042 127.077 121.223 -0.313 0.000 2.323 912 L HA 0.634 4.974 4.340 0.001 0.000 0.265 912 L C -2.627 174.210 176.870 -0.056 0.000 1.012 912 L CA -2.220 52.506 54.840 -0.190 0.000 0.820 912 L CB 3.024 44.947 42.059 -0.227 0.000 1.334 912 L HN 0.380 nan 8.230 nan 0.000 0.427 913 P HA 0.116 nan 4.420 nan 0.000 0.275 913 P C -0.091 177.283 177.300 0.125 0.000 1.227 913 P CA -0.206 62.917 63.100 0.039 0.000 0.781 913 P CB 1.083 32.785 31.700 0.004 0.000 0.906 914 A N 3.097 125.965 122.820 0.080 0.000 1.972 914 A HA -0.193 4.128 4.320 0.001 0.000 0.219 914 A C 1.531 179.078 177.584 -0.063 0.000 1.169 914 A CA 1.504 53.565 52.037 0.041 0.000 0.635 914 A CB -0.984 18.021 19.000 0.010 0.000 0.810 914 A HN 0.626 nan 8.150 nan 0.000 0.446 915 E N -0.482 119.695 120.200 -0.039 0.000 2.512 915 E HA -0.025 4.325 4.350 0.001 0.000 0.195 915 E C 0.304 176.874 176.600 -0.051 0.000 1.083 915 E CA 0.208 56.577 56.400 -0.052 0.000 0.873 915 E CB -0.182 29.498 29.700 -0.033 0.000 0.897 915 E HN 0.730 nan 8.360 nan 0.000 0.514 916 N N 0.161 118.838 118.700 -0.037 0.000 2.214 916 N HA 0.046 4.786 4.740 0.001 0.000 0.214 916 N C 1.118 176.572 175.510 -0.093 0.000 1.132 916 N CA -0.150 52.890 53.050 -0.017 0.000 0.856 916 N CB 0.446 38.959 38.487 0.044 0.000 1.020 916 N HN -0.041 nan 8.380 nan 0.000 0.509 917 K N 1.414 121.602 120.400 -0.352 0.000 2.044 917 K HA -0.108 4.213 4.320 0.001 0.000 0.210 917 K C 1.305 177.681 176.600 -0.372 0.000 1.049 917 K CA 1.304 57.075 56.287 -0.860 0.000 0.927 917 K CB 0.140 32.175 32.500 -0.776 0.000 0.713 917 K HN 0.118 nan 8.250 nan 0.000 0.443 918 K N 0.220 120.543 120.400 -0.128 0.000 2.366 918 K HA -0.089 4.231 4.320 0.001 0.000 0.198 918 K C 1.290 177.898 176.600 0.014 0.000 1.044 918 K CA 1.263 57.557 56.287 0.011 0.000 0.973 918 K CB 0.103 32.619 32.500 0.026 0.000 0.767 918 K HN 0.209 nan 8.250 nan 0.000 0.475 919 D N 0.330 120.725 120.400 -0.009 0.000 2.144 919 D HA -0.146 4.495 4.640 0.001 0.000 0.200 919 D C 1.405 177.718 176.300 0.021 0.000 0.978 919 D CA 0.837 54.835 54.000 -0.003 0.000 0.833 919 D CB -0.060 40.729 40.800 -0.019 0.000 0.961 919 D HN 0.075 nan 8.370 nan 0.000 0.470 920 F N -0.036 119.846 119.950 -0.115 0.000 2.128 920 F HA -0.155 4.372 4.527 0.000 0.000 0.295 920 F C 1.653 177.393 175.800 -0.100 0.000 1.100 920 F CA 1.146 59.073 58.000 -0.122 0.000 1.260 920 F CB -0.215 38.731 39.000 -0.089 0.000 1.009 920 F HN -0.069 nan 8.300 nan 0.000 0.476 921 Y N 0.483 120.844 120.300 0.102 0.000 2.224 921 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 921 Y C 2.222 178.068 175.900 -0.090 0.000 1.146 921 Y CA 1.526 59.619 58.100 -0.011 0.000 1.182 921 Y CB -1.305 37.171 38.460 0.026 0.000 0.983 921 Y HN 0.085 nan 8.280 nan 0.000 0.524 922 D N -0.043 120.396 120.400 0.065 0.000 2.265 922 D HA -0.091 4.549 4.640 0.001 0.000 0.208 922 D C 0.170 176.444 176.300 -0.043 0.000 0.977 922 D CA 0.549 54.554 54.000 0.009 0.000 0.871 922 D CB -0.231 40.568 40.800 -0.002 0.000 0.925 922 D HN 0.148 nan 8.370 nan 0.000 0.485 923 L N 0.551 121.705 121.223 -0.115 0.000 2.467 923 L HA 0.223 4.563 4.340 0.001 0.000 0.270 923 L C 0.803 177.608 176.870 -0.108 0.000 1.205 923 L CA -0.982 53.770 54.840 -0.146 0.000 0.828 923 L CB 0.300 42.197 42.059 -0.269 0.000 1.101 923 L HN -0.070 nan 8.230 nan 0.000 0.479 924 A N 2.002 124.788 122.820 -0.057 0.000 2.565 924 A HA 0.256 4.577 4.320 0.001 0.000 0.237 924 A C 1.307 178.880 177.584 -0.019 0.000 1.053 924 A CA 0.435 52.474 52.037 0.003 0.000 0.755 924 A CB 0.229 19.285 19.000 0.093 0.000 0.980 924 A HN 0.983 nan 8.150 nan 0.000 0.506 925 A N 2.339 125.171 122.820 0.020 0.000 1.978 925 A HA -0.086 4.235 4.320 0.001 0.000 0.220 925 A C 1.751 179.351 177.584 0.027 0.000 1.170 925 A CA 1.991 54.034 52.037 0.010 0.000 0.636 925 A CB -0.678 18.343 19.000 0.036 0.000 0.810 925 A HN 1.589 nan 8.150 nan 0.000 0.448 926 F N 0.455 120.379 119.950 -0.043 0.000 2.234 926 F HA -0.062 4.466 4.527 0.000 0.000 0.299 926 F C 1.684 177.461 175.800 -0.038 0.000 1.087 926 F CA 1.291 59.272 58.000 -0.032 0.000 1.340 926 F CB -0.266 38.719 39.000 -0.025 0.000 1.031 926 F HN 0.166 nan 8.300 nan 0.000 0.500 927 I N -0.115 120.095 120.570 -0.599 0.000 2.286 927 I HA -0.252 3.919 4.170 0.001 0.000 0.248 927 I C 2.179 178.067 176.117 -0.381 0.000 1.115 927 I CA 1.778 62.710 61.300 -0.614 0.000 1.392 927 I CB -0.690 37.107 38.000 -0.338 0.000 1.065 927 I HN 0.220 nan 8.210 nan 0.000 0.418 928 T N -0.652 113.739 114.554 -0.273 0.000 3.022 928 T HA 0.095 4.445 4.350 0.001 0.000 0.250 928 T C 0.716 175.380 174.700 -0.061 0.000 1.060 928 T CA 0.167 62.144 62.100 -0.205 0.000 1.013 928 T CB 0.128 68.776 68.868 -0.367 0.000 0.982 928 T HN 0.028 nan 8.240 nan 0.000 0.508 929 E N -0.221 119.936 120.200 -0.071 0.000 2.227 929 E HA 0.523 4.873 4.350 0.001 0.000 0.268 929 E C 1.088 177.677 176.600 -0.018 0.000 0.990 929 E CA 0.205 56.598 56.400 -0.011 0.000 0.856 929 E CB 1.295 31.002 29.700 0.011 0.000 1.159 929 E HN 0.222 nan 8.360 nan 0.000 0.401 930 G N 1.150 109.950 108.800 0.001 0.000 2.184 930 G HA2 -0.258 3.702 3.960 0.001 0.000 0.264 930 G HA3 -0.258 3.702 3.960 0.001 0.000 0.264 930 G C 0.080 174.974 174.900 -0.010 0.000 0.975 930 G CA 0.452 45.549 45.100 -0.005 0.000 0.642 930 G HN 0.302 nan 8.290 nan 0.000 0.536 931 L N 0.791 122.015 121.223 0.002 0.000 2.272 931 L HA 0.470 4.810 4.340 0.001 0.000 0.289 931 L C 0.446 177.299 176.870 -0.030 0.000 1.032 931 L CA -0.602 54.236 54.840 -0.004 0.000 0.810 931 L CB 1.717 43.803 42.059 0.046 0.000 1.205 931 L HN 0.228 nan 8.230 nan 0.000 0.422 932 E N 3.247 123.398 120.200 -0.081 0.000 2.180 932 E HA 0.339 4.689 4.350 0.001 0.000 0.283 932 E C -1.202 175.219 176.600 -0.299 0.000 1.061 932 E CA -0.507 55.795 56.400 -0.163 0.000 0.861 932 E CB 1.130 30.765 29.700 -0.107 0.000 1.056 932 E HN 0.327 nan 8.360 nan 0.000 0.407 933 V N 4.548 124.181 119.914 -0.467 0.000 2.483 933 V HA 0.336 4.456 4.120 0.001 0.000 0.295 933 V C -0.767 174.773 176.094 -0.924 0.000 1.035 933 V CA -0.843 61.016 62.300 -0.736 0.000 0.896 933 V CB 1.436 32.596 31.823 -1.105 0.000 0.986 933 V HN 0.671 nan 8.190 nan 0.000 0.447 934 H N 3.197 121.878 119.070 -0.647 0.000 2.609 934 H HA 0.596 5.152 4.556 0.000 0.000 0.344 934 H C -1.213 173.716 175.328 -0.665 0.000 1.040 934 H CA -0.362 55.400 56.048 -0.477 0.000 1.216 934 H CB 1.326 30.913 29.762 -0.292 0.000 1.529 934 H HN 0.527 nan 8.280 nan 0.000 0.519 935 F N 3.191 123.085 119.950 -0.093 0.000 2.404 935 F HA 0.368 4.896 4.527 0.002 0.000 0.358 935 F C 0.269 176.031 175.800 -0.063 0.000 1.120 935 F CA -0.849 57.086 58.000 -0.109 0.000 1.144 935 F CB 0.793 39.719 39.000 -0.124 0.000 1.133 935 F HN 0.265 nan 8.300 nan 0.000 0.495 936 V N 0.364 120.319 119.914 0.069 0.000 2.769 936 V HA 0.566 4.686 4.120 0.001 0.000 0.312 936 V C 0.114 176.184 176.094 -0.040 0.000 1.061 936 V CA -0.733 61.569 62.300 0.003 0.000 0.931 936 V CB 2.109 33.901 31.823 -0.052 0.000 1.010 936 V HN 0.789 nan 8.190 nan 0.000 0.433 937 E N 0.713 120.855 120.200 -0.097 0.000 2.389 937 E HA 0.220 4.570 4.350 0.001 0.000 0.199 937 E C -0.478 175.751 176.600 -0.617 0.000 0.978 937 E CA 0.339 56.557 56.400 -0.303 0.000 0.912 937 E CB 0.525 30.055 29.700 -0.282 0.000 0.907 937 E HN 0.911 nan 8.360 nan 0.000 0.494 938 H N -1.812 117.272 119.070 0.023 0.000 2.851 938 H HA 0.101 4.657 4.556 0.000 0.000 0.372 938 H C -0.333 175.025 175.328 0.051 0.000 1.158 938 H CA -0.675 55.400 56.048 0.045 0.000 1.159 938 H CB 1.349 31.157 29.762 0.077 0.000 1.757 938 H HN -0.097 nan 8.280 nan 0.000 0.546 939 Y N 2.089 122.458 120.300 0.114 0.000 2.241 939 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 939 Y C 2.447 178.415 175.900 0.114 0.000 1.166 939 Y CA 1.808 59.949 58.100 0.068 0.000 1.203 939 Y CB 0.058 38.571 38.460 0.089 0.000 0.977 939 Y HN 0.545 nan 8.280 nan 0.000 0.529 940 R N 1.048 121.642 120.500 0.157 0.000 2.127 940 R HA -0.175 4.165 4.340 0.001 0.000 0.238 940 R C 1.932 178.246 176.300 0.024 0.000 1.134 940 R CA 2.136 58.333 56.100 0.162 0.000 0.975 940 R CB -0.424 30.067 30.300 0.318 0.000 0.865 940 R HN 0.552 nan 8.270 nan 0.000 0.447 941 E N -0.326 119.865 120.200 -0.014 0.000 2.110 941 E HA -0.161 4.190 4.350 0.001 0.000 0.193 941 E C 1.936 178.423 176.600 -0.189 0.000 0.988 941 E CA 1.503 57.870 56.400 -0.054 0.000 0.804 941 E CB -0.131 29.556 29.700 -0.022 0.000 0.745 941 E HN 0.423 nan 8.360 nan 0.000 0.458 942 I N 0.325 120.688 120.570 -0.345 0.000 2.286 942 I HA -0.202 3.969 4.170 0.001 0.000 0.245 942 I C 2.286 178.106 176.117 -0.495 0.000 1.104 942 I CA 0.660 61.687 61.300 -0.454 0.000 1.397 942 I CB -0.255 37.452 38.000 -0.489 0.000 1.072 942 I HN 0.050 nan 8.210 nan 0.000 0.417 943 F N 2.407 121.868 119.950 -0.814 0.000 2.087 943 F HA -0.333 4.194 4.527 0.000 0.000 0.299 943 F C 2.163 177.914 175.800 -0.083 0.000 1.100 943 F CA 2.004 59.810 58.000 -0.324 0.000 1.226 943 F CB -0.225 38.614 39.000 -0.268 0.000 0.983 943 F HN 0.114 nan 8.300 nan 0.000 0.479 944 D N 0.292 120.719 120.400 0.045 0.000 2.178 944 D HA -0.119 4.521 4.640 0.001 0.000 0.202 944 D C 2.361 178.562 176.300 -0.165 0.000 0.974 944 D CA 1.522 55.524 54.000 0.004 0.000 0.841 944 D CB -0.248 40.597 40.800 0.075 0.000 0.953 944 D HN 0.378 nan 8.370 nan 0.000 0.478 945 I N 1.087 121.493 120.570 -0.274 0.000 2.286 945 I HA -0.175 3.995 4.170 0.001 0.000 0.245 945 I C 2.488 178.359 176.117 -0.409 0.000 1.104 945 I CA 0.854 61.933 61.300 -0.369 0.000 1.397 945 I CB -0.158 37.528 38.000 -0.523 0.000 1.072 945 I HN -0.108 nan 8.210 nan 0.000 0.417 946 A N 0.501 122.987 122.820 -0.557 0.000 1.969 946 A HA -0.045 4.275 4.320 0.001 0.000 0.218 946 A C 0.929 177.953 177.584 -0.933 0.000 1.169 946 A CA 1.292 52.815 52.037 -0.858 0.000 0.635 946 A CB -0.402 17.843 19.000 -1.259 0.000 0.810 946 A HN 0.404 nan 8.150 nan 0.000 0.445 947 F N -1.299 118.396 119.950 -0.425 0.000 2.564 947 F HA 0.344 4.872 4.527 0.000 0.000 0.329 947 F C -2.059 173.573 175.800 -0.281 0.000 1.458 947 F CA -2.362 55.388 58.000 -0.417 0.000 1.117 947 F CB 0.935 39.473 39.000 -0.770 0.000 1.383 947 F HN 0.023 nan 8.300 nan 0.000 0.571 948 P HA -0.171 nan 4.420 nan 0.000 0.216 948 P C 0.930 178.243 177.300 0.023 0.000 1.150 948 P CA 1.603 64.683 63.100 -0.033 0.000 0.843 948 P CB 0.322 31.994 31.700 -0.047 0.000 0.787 949 D N -1.223 119.198 120.400 0.035 0.000 2.355 949 D HA -0.014 4.626 4.640 0.001 0.000 0.218 949 D C 0.686 177.038 176.300 0.087 0.000 1.004 949 D CA 0.598 54.629 54.000 0.051 0.000 0.880 949 D CB -0.034 40.788 40.800 0.038 0.000 0.911 949 D HN 0.250 nan 8.370 nan 0.000 0.528 950 E N 1.159 121.430 120.200 0.119 0.000 2.392 950 E HA 0.084 4.435 4.350 0.001 0.000 0.259 950 E C 0.304 177.073 176.600 0.281 0.000 1.108 950 E CA -0.106 56.432 56.400 0.229 0.000 0.916 950 E CB 0.982 30.865 29.700 0.304 0.000 0.989 950 E HN 0.152 nan 8.360 nan 0.000 0.432 951 Q N 0.114 120.113 119.800 0.330 0.000 2.421 951 Q HA 0.286 4.627 4.340 0.001 0.000 0.255 951 Q C -0.523 175.639 176.000 0.269 0.000 1.013 951 Q CA -0.323 55.614 55.803 0.223 0.000 0.895 951 Q CB 0.854 29.666 28.738 0.123 0.000 1.271 951 Q HN 0.576 nan 8.270 nan 0.000 0.460 952 A N 2.756 125.674 122.820 0.163 0.000 2.346 952 A HA 0.404 4.725 4.320 0.001 0.000 0.252 952 A C -0.092 177.566 177.584 0.123 0.000 1.089 952 A CA 0.258 52.382 52.037 0.145 0.000 0.797 952 A CB 0.617 19.672 19.000 0.091 0.000 1.047 952 A HN 0.945 nan 8.150 nan 0.000 0.494 953 E N 0.000 120.265 120.200 0.109 0.000 2.725 953 E HA 0.000 4.350 4.350 0.001 0.000 0.291 953 E CA 0.000 56.437 56.400 0.062 0.000 0.976 953 E CB 0.000 29.717 29.700 0.028 0.000 0.812 953 E HN 0.000 nan 8.360 nan 0.000 0.440