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 1g6v_1_K DATA FIRST_RESID 801 DATA SEQUENCE QVQLVESGGG SVQAGGSLRL ScAASGYTVS TYcMGWFRQA PGKEREGVAT DATA SEQUENCE ILGGSTYYGD SVKGRFTISQ DNAKNTVYLQ MNSLKPEDTA IYYcAGSTVA DATA SEQUENCE STGWcSRLRP YDYHYRGQGT QVTVSS 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 0.000 176.010 176.000 0.016 0.000 1.003 801 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 801 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 802 V N 1.780 121.690 119.914 -0.007 0.000 2.403 802 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 802 V C -0.262 175.790 176.094 -0.070 0.000 1.034 802 V CA 0.099 62.320 62.300 -0.132 0.000 1.036 802 V CB 0.257 31.739 31.823 -0.567 0.000 1.032 802 V HN 0.621 nan 8.190 nan 0.000 0.478 803 Q N 3.836 123.603 119.800 -0.055 0.000 2.235 803 Q HA 0.692 5.032 4.340 -0.000 0.000 0.256 803 Q C -1.160 174.803 176.000 -0.061 0.000 0.951 803 Q CA -0.513 55.270 55.803 -0.033 0.000 0.890 803 Q CB 1.785 30.516 28.738 -0.012 0.000 1.279 803 Q HN 0.592 nan 8.270 nan 0.000 0.444 804 L N 3.335 124.527 121.223 -0.052 0.000 2.471 804 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 804 L C -1.687 175.154 176.870 -0.048 0.000 0.985 804 L CA -0.358 54.437 54.840 -0.074 0.000 0.868 804 L CB 1.784 43.779 42.059 -0.107 0.000 1.203 804 L HN 0.480 nan 8.230 nan 0.000 0.429 805 V N 3.883 123.776 119.914 -0.035 0.000 2.394 805 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 805 V C 0.047 176.142 176.094 0.000 0.000 1.031 805 V CA -0.646 61.647 62.300 -0.012 0.000 0.881 805 V CB 1.734 33.559 31.823 0.003 0.000 0.982 805 V HN 0.663 nan 8.190 nan 0.000 0.451 806 E N 2.432 122.644 120.200 0.019 0.000 2.232 806 E HA 0.858 5.208 4.350 -0.000 0.000 0.264 806 E C -0.548 176.106 176.600 0.089 0.000 0.973 806 E CA -0.442 56.011 56.400 0.089 0.000 0.849 806 E CB 1.963 31.734 29.700 0.118 0.000 1.198 806 E HN 0.856 nan 8.360 nan 0.000 0.407 807 S N -1.017 114.759 115.700 0.126 0.000 2.636 807 S HA 0.638 5.108 4.470 -0.000 0.000 0.266 807 S C 0.416 175.054 174.600 0.062 0.000 1.147 807 S CA -0.647 57.598 58.200 0.075 0.000 0.815 807 S CB 1.188 64.427 63.200 0.064 0.000 1.119 807 S HN 1.014 nan 8.310 nan 0.000 0.470 808 G N -0.557 108.254 108.800 0.019 0.000 2.176 808 G HA2 0.041 4.001 3.960 -0.000 0.000 0.232 808 G HA3 0.041 4.001 3.960 -0.000 0.000 0.232 808 G C 0.672 175.533 174.900 -0.064 0.000 0.986 808 G CA 0.291 45.379 45.100 -0.020 0.000 0.643 808 G HN 1.532 nan 8.290 nan 0.000 0.522 809 G N -0.572 108.196 108.800 -0.053 0.000 2.631 809 G HA2 0.736 4.696 3.960 -0.000 0.000 0.271 809 G HA3 0.736 4.696 3.960 -0.000 0.000 0.271 809 G C 0.772 175.633 174.900 -0.065 0.000 1.302 809 G CA 1.140 46.193 45.100 -0.079 0.000 1.002 809 G HN 1.846 nan 8.290 nan 0.000 0.519 810 G N -2.002 106.762 108.800 -0.061 0.000 2.356 810 G HA2 0.431 4.391 3.960 -0.000 0.000 0.266 810 G HA3 0.431 4.391 3.960 -0.000 0.000 0.266 810 G C -0.880 173.997 174.900 -0.039 0.000 1.312 810 G CA 0.415 45.488 45.100 -0.044 0.000 0.922 810 G HN 1.351 nan 8.290 nan 0.000 0.480 811 S N -0.645 115.035 115.700 -0.032 0.000 2.473 811 S HA 0.803 5.273 4.470 -0.000 0.000 0.307 811 S C -0.307 174.275 174.600 -0.030 0.000 1.094 811 S CA 0.176 58.361 58.200 -0.023 0.000 1.070 811 S CB 0.957 64.150 63.200 -0.012 0.000 1.019 811 S HN 2.033 nan 8.310 nan 0.000 0.480 812 V N 2.454 122.351 119.914 -0.028 0.000 3.114 812 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 812 V C -0.746 175.338 176.094 -0.017 0.000 1.168 812 V CA -0.982 61.300 62.300 -0.030 0.000 1.015 812 V CB 1.646 33.440 31.823 -0.047 0.000 1.050 812 V HN 0.852 nan 8.190 nan 0.000 0.433 813 Q N 1.471 121.261 119.800 -0.015 0.000 2.260 813 Q HA 0.655 4.995 4.340 -0.000 0.000 0.238 813 Q C 0.427 176.424 176.000 -0.004 0.000 0.948 813 Q CA -0.021 55.778 55.803 -0.007 0.000 0.895 813 Q CB 1.735 30.468 28.738 -0.008 0.000 1.218 813 Q HN 1.372 nan 8.270 nan 0.000 0.470 814 A N 1.066 123.888 122.820 0.003 0.000 2.587 814 A HA 0.324 4.644 4.320 -0.000 0.000 0.233 814 A C 1.112 178.698 177.584 0.004 0.000 1.049 814 A CA 1.011 53.053 52.037 0.009 0.000 0.754 814 A CB -0.633 18.373 19.000 0.011 0.000 0.977 814 A HN 1.168 nan 8.150 nan 0.000 0.509 815 G N 1.117 109.922 108.800 0.007 0.000 2.253 815 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.251 815 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.251 815 G C 1.176 176.071 174.900 -0.008 0.000 0.998 815 G CA 0.825 45.925 45.100 0.001 0.000 0.621 815 G HN 1.993 nan 8.290 nan 0.000 0.524 816 G N -0.260 108.532 108.800 -0.014 0.000 2.486 816 G HA2 0.683 4.643 3.960 -0.000 0.000 0.272 816 G HA3 0.683 4.643 3.960 -0.000 0.000 0.272 816 G C 0.326 175.200 174.900 -0.044 0.000 1.426 816 G CA 1.191 46.273 45.100 -0.030 0.000 1.058 816 G HN 2.052 nan 8.290 nan 0.000 0.531 817 S N -1.623 114.035 115.700 -0.070 0.000 2.606 817 S HA 0.494 4.964 4.470 -0.000 0.000 0.290 817 S C -0.945 173.575 174.600 -0.134 0.000 1.103 817 S CA -0.490 57.644 58.200 -0.110 0.000 0.870 817 S CB 0.492 63.630 63.200 -0.104 0.000 1.077 817 S HN 1.614 nan 8.310 nan 0.000 0.448 818 L N -0.200 120.909 121.223 -0.190 0.000 2.403 818 L HA 0.851 5.191 4.340 -0.000 0.000 0.253 818 L C -0.871 175.848 176.870 -0.252 0.000 1.045 818 L CA -1.266 53.461 54.840 -0.189 0.000 0.845 818 L CB 2.173 44.129 42.059 -0.172 0.000 1.447 818 L HN 0.967 nan 8.230 nan 0.000 0.411 819 R N 1.856 122.228 120.500 -0.212 0.000 2.409 819 R HA 0.680 5.020 4.340 -0.000 0.000 0.313 819 R C -1.682 174.516 176.300 -0.169 0.000 0.953 819 R CA -0.622 55.346 56.100 -0.221 0.000 0.849 819 R CB 1.386 31.578 30.300 -0.180 0.000 1.171 819 R HN 0.811 nan 8.270 nan 0.000 0.458 820 L N 2.984 124.056 121.223 -0.251 0.000 2.399 820 L HA 0.438 4.777 4.340 -0.000 0.000 0.266 820 L C 0.334 177.257 176.870 0.089 0.000 1.114 820 L CA -0.530 54.214 54.840 -0.160 0.000 0.804 820 L CB 1.621 43.419 42.059 -0.435 0.000 1.146 820 L HN 0.797 nan 8.230 nan 0.000 0.451 821 S N 0.697 116.559 115.700 0.271 0.000 2.599 821 S HA 0.619 5.088 4.470 -0.000 0.000 0.287 821 S C -1.066 173.739 174.600 0.342 0.000 1.105 821 S CA -0.807 57.617 58.200 0.375 0.000 0.899 821 S CB 2.035 65.476 63.200 0.401 0.000 1.100 821 S HN 0.711 nan 8.310 nan 0.000 0.482 822 c N 2.369 121.070 118.600 0.168 0.000 2.432 822 c HA 0.835 5.404 4.570 -0.000 0.000 0.334 822 c C 0.004 174.062 174.090 -0.054 0.000 1.155 822 c CA 0.048 56.393 56.329 0.026 0.000 1.335 822 c CB -0.203 42.228 42.510 -0.132 0.000 1.964 822 c HN 1.216 nan 8.230 nan 0.000 0.444 823 A N 4.616 127.416 122.820 -0.032 0.000 2.276 823 A HA 0.848 5.168 4.320 -0.000 0.000 0.316 823 A C 0.145 177.716 177.584 -0.022 0.000 1.229 823 A CA 0.052 52.070 52.037 -0.031 0.000 0.851 823 A CB 0.838 19.835 19.000 -0.006 0.000 1.165 823 A HN 1.677 nan 8.150 nan 0.000 0.513 824 A N 1.887 124.705 122.820 -0.002 0.000 2.282 824 A HA 0.806 5.126 4.320 -0.000 0.000 0.319 824 A C 0.098 177.697 177.584 0.025 0.000 1.121 824 A CA -0.416 51.640 52.037 0.031 0.000 0.836 824 A CB 0.696 19.781 19.000 0.143 0.000 1.146 824 A HN 1.155 nan 8.150 nan 0.000 0.494 825 S N -0.306 115.407 115.700 0.022 0.000 2.668 825 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 825 S C 0.250 174.859 174.600 0.015 0.000 1.170 825 S CA 0.012 58.220 58.200 0.012 0.000 0.994 825 S CB 1.278 64.478 63.200 0.001 0.000 1.051 825 S HN 2.415 nan 8.310 nan 0.000 0.484 826 G N 1.386 110.197 108.800 0.018 0.000 2.198 826 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 826 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 826 G C -0.502 174.430 174.900 0.055 0.000 1.042 826 G CA 0.552 45.661 45.100 0.016 0.000 0.791 826 G HN 1.005 nan 8.290 nan 0.000 0.502 827 Y N -0.827 119.402 120.300 -0.118 0.000 2.604 827 Y HA 0.541 5.091 4.550 -0.000 0.000 0.331 827 Y C -0.680 175.159 175.900 -0.102 0.000 1.158 827 Y CA -0.356 57.662 58.100 -0.136 0.000 1.056 827 Y CB 1.232 39.570 38.460 -0.204 0.000 1.330 827 Y HN 0.229 nan 8.280 nan 0.000 0.457 828 T N 4.365 118.525 114.554 -0.658 0.000 2.912 828 T HA 0.242 4.592 4.350 -0.000 0.000 0.326 828 T C 0.854 175.250 174.700 -0.506 0.000 1.080 828 T CA -0.121 61.718 62.100 -0.435 0.000 1.000 828 T CB 0.546 69.189 68.868 -0.375 0.000 1.008 828 T HN 0.781 nan 8.240 nan 0.000 0.473 829 V N 1.471 121.269 119.914 -0.192 0.000 3.061 829 V HA -0.170 3.950 4.120 -0.000 0.000 0.269 829 V C 2.061 178.119 176.094 -0.061 0.000 1.154 829 V CA 2.070 64.353 62.300 -0.028 0.000 1.168 829 V CB -1.226 30.625 31.823 0.047 0.000 0.758 829 V HN 0.829 nan 8.190 nan 0.000 0.530 830 S N 1.073 116.685 115.700 -0.147 0.000 2.460 830 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 830 S C 2.089 176.592 174.600 -0.161 0.000 1.057 830 S CA 1.060 59.195 58.200 -0.109 0.000 0.948 830 S CB -0.582 62.559 63.200 -0.097 0.000 0.822 830 S HN 0.839 nan 8.310 nan 0.000 0.512 831 T N -0.380 113.978 114.554 -0.327 0.000 2.684 831 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 831 T C 0.884 175.363 174.700 -0.370 0.000 1.036 831 T CA 0.589 62.423 62.100 -0.444 0.000 1.148 831 T CB -0.863 67.550 68.868 -0.757 0.000 0.863 831 T HN 0.559 nan 8.240 nan 0.000 0.436 832 Y N 0.100 120.334 120.300 -0.110 0.000 2.593 832 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 832 Y C 0.969 176.911 175.900 0.070 0.000 1.223 832 Y CA -1.791 56.296 58.100 -0.021 0.000 1.350 832 Y CB 0.777 39.255 38.460 0.028 0.000 1.499 832 Y HN 0.259 nan 8.280 nan 0.000 0.554 833 c N 2.487 121.274 118.600 0.312 0.000 2.330 833 c HA 0.702 5.272 4.570 -0.000 0.000 0.344 833 c C -0.479 173.842 174.090 0.386 0.000 1.273 833 c CA -0.553 55.958 56.329 0.303 0.000 1.879 833 c CB -1.621 41.074 42.510 0.309 0.000 2.376 833 c HN 0.720 nan 8.230 nan 0.000 0.534 834 M N 4.472 124.319 119.600 0.413 0.000 2.819 834 M HA 0.824 5.304 4.480 -0.000 0.000 0.300 834 M C 0.426 176.958 176.300 0.387 0.000 1.237 834 M CA -0.202 55.370 55.300 0.452 0.000 0.813 834 M CB 2.471 35.246 32.600 0.292 0.000 1.755 834 M HN 0.943 nan 8.290 nan 0.000 0.484 835 G N -0.490 108.423 108.800 0.188 0.000 2.430 835 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 835 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 835 G C -2.868 172.008 174.900 -0.039 0.000 1.330 835 G CA -0.781 44.391 45.100 0.120 0.000 0.813 835 G HN 0.649 nan 8.290 nan 0.000 0.487 836 W N -0.417 120.947 121.300 0.106 0.000 2.950 836 W HA 0.779 5.439 4.660 -0.000 0.000 0.340 836 W C -0.531 176.103 176.519 0.193 0.000 1.139 836 W CA -0.741 56.681 57.345 0.128 0.000 1.188 836 W CB 2.129 31.700 29.460 0.185 0.000 1.426 836 W HN 0.642 nan 8.180 nan 0.000 0.531 837 F N 0.250 120.409 119.950 0.347 0.000 2.662 837 F HA 0.828 5.355 4.527 -0.000 0.000 0.312 837 F C -0.925 174.992 175.800 0.195 0.000 1.113 837 F CA -1.989 56.140 58.000 0.215 0.000 0.951 837 F CB 1.454 40.560 39.000 0.176 0.000 1.344 837 F HN 0.401 nan 8.300 nan 0.000 0.462 838 R N 1.391 121.982 120.500 0.151 0.000 2.744 838 R HA 0.654 4.994 4.340 -0.000 0.000 0.279 838 R C -1.689 174.684 176.300 0.122 0.000 0.977 838 R CA -1.029 55.001 56.100 -0.116 0.000 0.906 838 R CB 2.035 31.884 30.300 -0.752 0.000 1.197 838 R HN 0.709 nan 8.270 nan 0.000 0.463 839 Q N 2.301 122.206 119.800 0.175 0.000 2.506 839 Q HA 0.438 4.778 4.340 -0.000 0.000 0.242 839 Q C -1.143 174.914 176.000 0.094 0.000 1.060 839 Q CA -0.197 55.713 55.803 0.179 0.000 0.826 839 Q CB 1.437 30.349 28.738 0.291 0.000 1.169 839 Q HN 0.780 nan 8.270 nan 0.000 0.521 840 A N 5.063 127.907 122.820 0.041 0.000 2.351 840 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 840 A C -2.225 175.383 177.584 0.040 0.000 1.087 840 A CA -1.222 50.836 52.037 0.035 0.000 0.798 840 A CB -0.077 18.935 19.000 0.020 0.000 1.033 840 A HN 0.703 nan 8.150 nan 0.000 0.488 841 P HA 0.311 nan 4.420 nan 0.000 0.280 841 P C 0.846 178.158 177.300 0.021 0.000 1.244 841 P CA 1.147 64.267 63.100 0.033 0.000 0.784 841 P CB 1.251 32.972 31.700 0.035 0.000 0.913 842 G N 2.400 111.208 108.800 0.014 0.000 2.363 842 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.238 842 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.238 842 G C 0.269 175.168 174.900 -0.003 0.000 1.062 842 G CA 0.121 45.224 45.100 0.005 0.000 0.629 842 G HN 0.581 nan 8.290 nan 0.000 0.514 843 K N 1.729 122.128 120.400 -0.002 0.000 2.109 843 K HA 0.607 4.927 4.320 -0.000 0.000 0.243 843 K C 0.583 177.168 176.600 -0.024 0.000 1.006 843 K CA -0.101 56.178 56.287 -0.013 0.000 0.917 843 K CB 1.102 33.598 32.500 -0.008 0.000 1.081 843 K HN 0.691 nan 8.250 nan 0.000 0.468 844 E N 0.093 120.264 120.200 -0.048 0.000 2.267 844 E HA 0.343 4.693 4.350 -0.000 0.000 0.258 844 E C -0.629 175.912 176.600 -0.099 0.000 1.074 844 E CA -0.795 55.555 56.400 -0.084 0.000 0.915 844 E CB 0.346 29.975 29.700 -0.119 0.000 1.186 844 E HN 0.190 nan 8.360 nan 0.000 0.439 845 R N 0.507 120.902 120.500 -0.175 0.000 2.502 845 R HA 0.033 4.373 4.340 -0.000 0.000 0.292 845 R C -0.146 176.040 176.300 -0.190 0.000 0.998 845 R CA 0.503 56.492 56.100 -0.185 0.000 1.056 845 R CB 0.136 30.162 30.300 -0.456 0.000 0.939 845 R HN 0.578 nan 8.270 nan 0.000 0.411 846 E N 1.494 121.721 120.200 0.045 0.000 2.222 846 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 846 E C -0.655 176.111 176.600 0.277 0.000 0.884 846 E CA -0.857 55.606 56.400 0.105 0.000 0.764 846 E CB 1.570 31.299 29.700 0.048 0.000 1.169 846 E HN 0.703 nan 8.360 nan 0.000 0.413 847 G N 2.125 111.106 108.800 0.302 0.000 2.370 847 G HA2 0.322 4.282 3.960 -0.000 0.000 0.272 847 G HA3 0.322 4.282 3.960 -0.000 0.000 0.272 847 G C 0.480 175.496 174.900 0.192 0.000 1.208 847 G CA -0.423 44.832 45.100 0.258 0.000 0.856 847 G HN 0.397 nan 8.290 nan 0.000 0.500 848 V N 2.304 122.364 119.914 0.244 0.000 2.502 848 V HA 0.552 4.672 4.120 -0.000 0.000 0.234 848 V C 1.381 177.631 176.094 0.260 0.000 1.072 848 V CA 1.625 64.075 62.300 0.250 0.000 1.094 848 V CB -0.567 31.483 31.823 0.378 0.000 0.761 848 V HN 0.999 nan 8.190 nan 0.000 0.489 849 A N -0.285 122.705 122.820 0.283 0.000 2.606 849 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 849 A C -0.506 177.179 177.584 0.168 0.000 1.082 849 A CA 0.189 52.315 52.037 0.149 0.000 0.685 849 A CB 1.685 20.767 19.000 0.137 0.000 1.284 849 A HN 0.405 nan 8.150 nan 0.000 0.408 850 T N -1.061 113.541 114.554 0.079 0.000 2.883 850 T HA 0.809 5.159 4.350 -0.000 0.000 0.296 850 T C -0.636 174.157 174.700 0.155 0.000 1.117 850 T CA -0.529 61.685 62.100 0.190 0.000 1.006 850 T CB 1.536 70.557 68.868 0.255 0.000 1.191 850 T HN 1.576 nan 8.240 nan 0.000 0.508 851 I N 0.728 121.431 120.570 0.221 0.000 2.787 851 I HA 0.579 4.749 4.170 -0.000 0.000 0.294 851 I C -2.035 174.206 176.117 0.205 0.000 1.365 851 I CA -1.347 60.047 61.300 0.157 0.000 1.029 851 I CB 2.093 40.166 38.000 0.122 0.000 1.313 851 I HN 0.794 nan 8.210 nan 0.000 0.431 852 L N 8.339 129.665 121.223 0.171 0.000 2.489 852 L HA 0.499 4.839 4.340 -0.000 0.000 0.257 852 L C 0.435 177.367 176.870 0.104 0.000 1.215 852 L CA 0.614 55.553 54.840 0.165 0.000 0.915 852 L CB 0.415 42.603 42.059 0.215 0.000 1.146 852 L HN 1.068 nan 8.230 nan 0.000 0.494 853 G N 2.681 111.527 108.800 0.076 0.000 2.602 853 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.310 853 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.310 853 G C 0.822 175.746 174.900 0.040 0.000 1.183 853 G CA 0.418 45.548 45.100 0.050 0.000 0.979 853 G HN 0.855 nan 8.290 nan 0.000 0.545 854 G N -0.002 108.817 108.800 0.032 0.000 2.471 854 G HA2 0.284 4.244 3.960 -0.000 0.000 0.219 854 G HA3 0.284 4.244 3.960 -0.000 0.000 0.219 854 G C 0.927 175.817 174.900 -0.016 0.000 1.125 854 G CA 1.670 46.781 45.100 0.018 0.000 0.775 854 G HN 1.215 nan 8.290 nan 0.000 0.548 855 S N 0.687 116.371 115.700 -0.026 0.000 2.430 855 S HA 0.501 4.971 4.470 -0.000 0.000 0.289 855 S C 0.059 174.446 174.600 -0.355 0.000 1.143 855 S CA -0.483 57.615 58.200 -0.169 0.000 1.067 855 S CB 1.310 64.503 63.200 -0.012 0.000 0.964 855 S HN 0.436 nan 8.310 nan 0.000 0.485 856 T N 1.351 115.577 114.554 -0.546 0.000 2.841 856 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 856 T C -1.149 173.031 174.700 -0.867 0.000 1.000 856 T CA -0.665 61.116 62.100 -0.531 0.000 0.977 856 T CB 0.570 69.317 68.868 -0.203 0.000 0.979 856 T HN 0.410 nan 8.240 nan 0.000 0.446 857 Y N 0.798 120.929 120.300 -0.281 0.000 2.425 857 Y HA 0.625 5.175 4.550 -0.000 0.000 0.344 857 Y C -0.820 174.827 175.900 -0.421 0.000 0.969 857 Y CA -1.376 56.602 58.100 -0.204 0.000 1.052 857 Y CB 1.675 40.101 38.460 -0.056 0.000 1.215 857 Y HN 0.652 nan 8.280 nan 0.000 0.451 858 Y N 0.316 120.742 120.300 0.210 0.000 2.429 858 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 858 Y C 0.741 176.709 175.900 0.113 0.000 1.004 858 Y CA -1.521 56.671 58.100 0.153 0.000 1.075 858 Y CB 1.802 40.331 38.460 0.116 0.000 1.214 858 Y HN 0.802 nan 8.280 nan 0.000 0.455 859 G N 1.809 110.745 108.800 0.227 0.000 2.380 859 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.242 859 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.242 859 G C 0.560 175.517 174.900 0.095 0.000 1.298 859 G CA -0.341 44.836 45.100 0.127 0.000 0.878 859 G HN 0.849 nan 8.290 nan 0.000 0.542 860 D N 1.135 121.576 120.400 0.069 0.000 2.244 860 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 860 D C 2.543 178.852 176.300 0.015 0.000 1.006 860 D CA 2.024 56.051 54.000 0.045 0.000 0.888 860 D CB 0.169 40.988 40.800 0.031 0.000 0.912 860 D HN 0.510 nan 8.370 nan 0.000 0.452 861 S N 0.334 116.027 115.700 -0.012 0.000 2.339 861 S HA -0.085 4.385 4.470 -0.000 0.000 0.213 861 S C 2.301 176.833 174.600 -0.113 0.000 1.033 861 S CA 0.984 59.150 58.200 -0.055 0.000 0.950 861 S CB -0.747 62.412 63.200 -0.069 0.000 0.893 861 S HN 0.161 nan 8.310 nan 0.000 0.492 862 V N 0.394 120.186 119.914 -0.204 0.000 3.186 862 V HA 0.132 4.252 4.120 -0.000 0.000 0.270 862 V C 1.034 177.048 176.094 -0.134 0.000 1.149 862 V CA 0.906 62.962 62.300 -0.406 0.000 1.160 862 V CB -1.652 29.690 31.823 -0.802 0.000 0.758 862 V HN 0.485 nan 8.190 nan 0.000 0.516 863 K N 1.281 121.669 120.400 -0.020 0.000 2.436 863 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 863 K C 1.287 177.845 176.600 -0.070 0.000 1.044 863 K CA 0.990 57.280 56.287 0.004 0.000 1.028 863 K CB -0.037 32.509 32.500 0.077 0.000 0.919 863 K HN 0.630 nan 8.250 nan 0.000 0.474 864 G N 3.997 112.700 108.800 -0.162 0.000 2.254 864 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.225 864 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.225 864 G C 0.492 175.349 174.900 -0.072 0.000 1.003 864 G CA 0.330 45.362 45.100 -0.112 0.000 0.622 864 G HN 0.718 nan 8.290 nan 0.000 0.507 865 R N -1.281 119.212 120.500 -0.013 0.000 2.566 865 R HA 0.651 4.991 4.340 -0.000 0.000 0.388 865 R C -0.405 176.083 176.300 0.315 0.000 0.989 865 R CA -0.344 55.813 56.100 0.094 0.000 1.164 865 R CB 0.270 30.634 30.300 0.106 0.000 1.459 865 R HN 0.251 nan 8.270 nan 0.000 0.553 866 F N 0.543 120.408 119.950 -0.141 0.000 2.603 866 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 866 F C -0.324 175.395 175.800 -0.136 0.000 1.066 866 F CA -0.797 57.158 58.000 -0.076 0.000 0.941 866 F CB 2.756 41.788 39.000 0.052 0.000 1.291 866 F HN -0.184 nan 8.300 nan 0.000 0.472 867 T N 3.318 117.960 114.554 0.146 0.000 3.041 867 T HA 0.523 4.873 4.350 -0.000 0.000 0.321 867 T C -1.359 173.516 174.700 0.292 0.000 1.184 867 T CA -0.420 61.824 62.100 0.239 0.000 1.050 867 T CB 1.816 70.720 68.868 0.060 0.000 1.159 867 T HN 0.547 nan 8.240 nan 0.000 0.469 868 I N 2.768 123.595 120.570 0.428 0.000 2.648 868 I HA 0.836 5.006 4.170 -0.000 0.000 0.304 868 I C -0.529 175.733 176.117 0.242 0.000 1.009 868 I CA -0.118 61.352 61.300 0.283 0.000 1.114 868 I CB 1.431 39.578 38.000 0.245 0.000 1.293 868 I HN 0.874 nan 8.210 nan 0.000 0.449 869 S N 4.752 120.597 115.700 0.243 0.000 2.615 869 S HA 0.502 4.972 4.470 -0.000 0.000 0.268 869 S C -1.658 173.064 174.600 0.202 0.000 1.146 869 S CA -1.007 57.318 58.200 0.208 0.000 0.818 869 S CB 1.671 64.995 63.200 0.207 0.000 1.111 869 S HN 0.731 nan 8.310 nan 0.000 0.465 870 Q N -0.106 119.786 119.800 0.153 0.000 2.389 870 Q HA 0.712 5.052 4.340 -0.000 0.000 0.277 870 Q C -1.863 174.197 176.000 0.100 0.000 1.082 870 Q CA -0.783 55.071 55.803 0.085 0.000 0.810 870 Q CB 1.942 30.716 28.738 0.061 0.000 1.374 870 Q HN 0.518 nan 8.270 nan 0.000 0.422 871 D N 1.124 121.557 120.400 0.055 0.000 2.943 871 D HA 0.108 4.748 4.640 -0.000 0.000 0.347 871 D C -0.132 176.188 176.300 0.034 0.000 1.305 871 D CA -0.372 53.688 54.000 0.098 0.000 0.870 871 D CB -0.003 40.931 40.800 0.222 0.000 1.081 871 D HN 0.668 nan 8.370 nan 0.000 0.492 872 N N 0.497 119.205 118.700 0.013 0.000 2.310 872 N HA -0.286 4.453 4.740 -0.000 0.000 0.193 872 N C 1.652 177.158 175.510 -0.007 0.000 1.001 872 N CA 1.478 54.521 53.050 -0.011 0.000 0.890 872 N CB -0.480 37.994 38.487 -0.021 0.000 0.972 872 N HN 0.255 nan 8.380 nan 0.000 0.445 873 A N 0.563 123.391 122.820 0.012 0.000 2.070 873 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 873 A C 1.590 179.183 177.584 0.014 0.000 1.159 873 A CA 1.542 53.587 52.037 0.013 0.000 0.656 873 A CB -0.292 18.724 19.000 0.026 0.000 0.800 873 A HN 0.693 nan 8.150 nan 0.000 0.453 874 K N -2.162 118.249 120.400 0.018 0.000 2.619 874 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 874 K C -0.152 176.443 176.600 -0.009 0.000 1.090 874 K CA -0.453 55.844 56.287 0.016 0.000 1.063 874 K CB -0.032 32.496 32.500 0.048 0.000 0.810 874 K HN 0.045 nan 8.250 nan 0.000 0.506 875 N N 1.972 120.658 118.700 -0.023 0.000 2.666 875 N HA -0.119 4.621 4.740 -0.000 0.000 0.274 875 N C -1.315 174.155 175.510 -0.066 0.000 1.043 875 N CA 1.539 54.568 53.050 -0.035 0.000 0.782 875 N CB -0.652 37.823 38.487 -0.021 0.000 0.912 875 N HN 0.521 nan 8.380 nan 0.000 0.556 876 T N -0.538 113.932 114.554 -0.139 0.000 3.143 876 T HA 0.273 4.623 4.350 -0.000 0.000 0.312 876 T C 0.080 174.509 174.700 -0.452 0.000 0.986 876 T CA -0.544 61.370 62.100 -0.309 0.000 1.024 876 T CB 2.120 70.714 68.868 -0.456 0.000 1.030 876 T HN -0.062 nan 8.240 nan 0.000 0.448 877 V N 4.508 124.277 119.914 -0.241 0.000 2.368 877 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 877 V C -0.671 175.442 176.094 0.031 0.000 1.045 877 V CA -0.582 61.681 62.300 -0.061 0.000 0.899 877 V CB -0.361 31.523 31.823 0.101 0.000 1.006 877 V HN 0.738 nan 8.190 nan 0.000 0.470 878 Y N 4.779 125.228 120.300 0.248 0.000 2.354 878 Y HA 0.633 5.183 4.550 -0.000 0.000 0.322 878 Y C 0.028 176.010 175.900 0.136 0.000 1.253 878 Y CA -1.164 57.050 58.100 0.190 0.000 1.272 878 Y CB 1.206 39.710 38.460 0.073 0.000 1.255 878 Y HN 0.470 nan 8.280 nan 0.000 0.500 879 L N 2.752 124.005 121.223 0.049 0.000 2.427 879 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 879 L C -1.089 175.569 176.870 -0.354 0.000 0.989 879 L CA -0.824 53.824 54.840 -0.320 0.000 0.865 879 L CB 1.251 42.626 42.059 -1.141 0.000 1.209 879 L HN 0.628 nan 8.230 nan 0.000 0.430 880 Q N 4.780 124.435 119.800 -0.241 0.000 2.337 880 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 880 Q C -1.201 174.502 176.000 -0.495 0.000 0.997 880 Q CA 0.361 55.990 55.803 -0.290 0.000 0.925 880 Q CB 0.872 29.516 28.738 -0.157 0.000 1.212 880 Q HN 0.698 nan 8.270 nan 0.000 0.436 881 M N 3.979 123.179 119.600 -0.666 0.000 2.180 881 M HA 0.462 4.941 4.480 -0.000 0.000 0.350 881 M C -0.741 175.312 176.300 -0.411 0.000 1.125 881 M CA -0.490 54.220 55.300 -0.983 0.000 1.031 881 M CB 1.277 33.168 32.600 -1.182 0.000 1.623 881 M HN 0.487 nan 8.290 nan 0.000 0.451 882 N N 1.131 119.722 118.700 -0.182 0.000 2.240 882 N HA 0.343 5.083 4.740 -0.000 0.000 0.302 882 N C -0.579 174.957 175.510 0.043 0.000 1.106 882 N CA -0.294 52.722 53.050 -0.056 0.000 0.778 882 N CB 1.951 40.410 38.487 -0.047 0.000 1.431 882 N HN 0.797 nan 8.380 nan 0.000 0.479 883 S N -0.460 115.248 115.700 0.013 0.000 3.608 883 S HA -0.204 4.266 4.470 -0.000 0.000 0.382 883 S C 0.075 174.714 174.600 0.066 0.000 0.945 883 S CA 0.115 58.333 58.200 0.029 0.000 1.256 883 S CB -2.253 60.964 63.200 0.027 0.000 0.913 883 S HN 0.522 nan 8.310 nan 0.000 0.518 884 L N 0.633 121.894 121.223 0.064 0.000 2.506 884 L HA 0.212 4.552 4.340 -0.000 0.000 0.281 884 L C 1.109 178.021 176.870 0.069 0.000 1.228 884 L CA 0.525 55.424 54.840 0.098 0.000 0.850 884 L CB 0.130 42.223 42.059 0.056 0.000 1.110 884 L HN 0.478 nan 8.230 nan 0.000 0.496 885 K N 2.760 123.207 120.400 0.079 0.000 2.238 885 K HA 0.330 4.650 4.320 -0.000 0.000 0.239 885 K C -1.795 174.837 176.600 0.055 0.000 0.987 885 K CA -1.600 54.717 56.287 0.050 0.000 0.857 885 K CB 1.449 33.972 32.500 0.038 0.000 1.154 885 K HN 0.174 nan 8.250 nan 0.000 0.439 886 P HA -0.204 nan 4.420 nan 0.000 0.217 886 P C 0.929 178.261 177.300 0.053 0.000 1.150 886 P CA 0.962 64.087 63.100 0.042 0.000 0.832 886 P CB 0.253 31.971 31.700 0.029 0.000 0.787 887 E N 0.710 120.937 120.200 0.046 0.000 2.187 887 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 887 E C 0.942 177.586 176.600 0.073 0.000 1.004 887 E CA 1.508 57.935 56.400 0.045 0.000 0.813 887 E CB -0.652 29.064 29.700 0.027 0.000 0.736 887 E HN 0.251 nan 8.360 nan 0.000 0.468 888 D N 0.539 121.004 120.400 0.108 0.000 2.264 888 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 888 D C 0.244 176.699 176.300 0.258 0.000 0.966 888 D CA 0.573 54.696 54.000 0.205 0.000 0.864 888 D CB -0.440 40.514 40.800 0.257 0.000 0.933 888 D HN 0.098 nan 8.370 nan 0.000 0.499 889 T N 1.638 116.291 114.554 0.164 0.000 2.750 889 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 889 T C 0.342 175.144 174.700 0.171 0.000 0.996 889 T CA 0.378 62.569 62.100 0.153 0.000 1.195 889 T CB 0.314 69.235 68.868 0.088 0.000 0.963 889 T HN 0.242 nan 8.240 nan 0.000 0.516 890 A N 3.945 126.912 122.820 0.245 0.000 2.410 890 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 890 A C -1.544 176.172 177.584 0.220 0.000 1.077 890 A CA -0.973 51.163 52.037 0.166 0.000 0.610 890 A CB 0.657 19.682 19.000 0.042 0.000 1.371 890 A HN 0.660 nan 8.150 nan 0.000 0.510 891 I N 0.968 121.593 120.570 0.092 0.000 2.336 891 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 891 I C -1.264 174.827 176.117 -0.044 0.000 0.991 891 I CA -0.347 60.978 61.300 0.043 0.000 1.227 891 I CB 0.936 38.906 38.000 -0.050 0.000 1.366 891 I HN 0.515 nan 8.210 nan 0.000 0.466 892 Y N 5.760 125.994 120.300 -0.110 0.000 2.330 892 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 892 Y C -0.461 175.389 175.900 -0.082 0.000 1.036 892 Y CA -0.583 57.533 58.100 0.027 0.000 1.125 892 Y CB 0.915 39.435 38.460 0.099 0.000 1.194 892 Y HN 0.339 nan 8.280 nan 0.000 0.469 893 Y N 0.842 121.061 120.300 -0.135 0.000 2.509 893 Y HA 0.514 5.064 4.550 -0.000 0.000 0.341 893 Y C -0.216 175.399 175.900 -0.475 0.000 1.038 893 Y CA -0.972 56.881 58.100 -0.412 0.000 1.089 893 Y CB 1.668 39.498 38.460 -1.052 0.000 1.241 893 Y HN 0.603 nan 8.280 nan 0.000 0.468 894 c N 2.795 121.127 118.600 -0.447 0.000 2.329 894 c HA 0.930 5.500 4.570 -0.000 0.000 0.329 894 c C -0.212 173.681 174.090 -0.327 0.000 1.275 894 c CA -0.248 55.570 56.329 -0.851 0.000 1.726 894 c CB -1.316 40.643 42.510 -0.920 0.000 2.291 894 c HN 0.836 nan 8.230 nan 0.000 0.514 895 A N 3.896 126.573 122.820 -0.238 0.000 2.413 895 A HA 0.942 5.262 4.320 -0.000 0.000 0.307 895 A C -0.273 177.393 177.584 0.136 0.000 1.087 895 A CA -0.153 51.898 52.037 0.023 0.000 0.750 895 A CB 1.544 20.589 19.000 0.075 0.000 1.296 895 A HN 1.661 nan 8.150 nan 0.000 0.423 896 G N 0.790 109.724 108.800 0.224 0.000 2.738 896 G HA2 0.537 4.497 3.960 -0.000 0.000 0.281 896 G HA3 0.537 4.497 3.960 -0.000 0.000 0.281 896 G C -0.046 175.038 174.900 0.308 0.000 1.527 896 G CA 0.462 45.708 45.100 0.244 0.000 1.132 896 G HN 1.362 nan 8.290 nan 0.000 0.569 897 S N 0.555 116.427 115.700 0.286 0.000 2.625 897 S HA 0.587 5.057 4.470 -0.000 0.000 0.262 897 S C 1.224 175.817 174.600 -0.012 0.000 1.223 897 S CA 0.630 58.838 58.200 0.014 0.000 0.993 897 S CB 1.218 64.132 63.200 -0.476 0.000 1.051 897 S HN 0.958 nan 8.310 nan 0.000 0.562 898 T N -2.151 112.159 114.554 -0.408 0.000 3.182 898 T HA 0.384 4.734 4.350 -0.000 0.000 0.277 898 T C -0.222 173.830 174.700 -1.080 0.000 1.013 898 T CA -0.411 61.099 62.100 -0.984 0.000 0.900 898 T CB -0.361 68.168 68.868 -0.566 0.000 1.098 898 T HN 0.359 nan 8.240 nan 0.000 0.543 899 V N 2.066 121.491 119.914 -0.815 0.000 2.398 899 V HA 0.744 4.864 4.120 -0.000 0.000 0.286 899 V C 0.254 176.178 176.094 -0.284 0.000 1.026 899 V CA -1.085 60.770 62.300 -0.741 0.000 0.868 899 V CB 1.112 32.016 31.823 -1.532 0.000 0.982 899 V HN 0.572 nan 8.190 nan 0.000 0.443 900 A N 4.061 126.833 122.820 -0.079 0.000 2.774 900 A HA 0.713 5.033 4.320 -0.000 0.000 0.326 900 A C 0.142 177.748 177.584 0.037 0.000 1.478 900 A CA -0.096 51.990 52.037 0.081 0.000 1.099 900 A CB 0.300 19.376 19.000 0.127 0.000 1.148 900 A HN 0.825 nan 8.150 nan 0.000 0.519 901 S N 0.982 116.738 115.700 0.093 0.000 2.563 901 S HA 0.378 4.848 4.470 -0.000 0.000 0.279 901 S C 0.773 175.497 174.600 0.207 0.000 1.155 901 S CA 0.318 58.599 58.200 0.136 0.000 0.928 901 S CB 1.389 64.674 63.200 0.142 0.000 1.107 901 S HN 1.013 nan 8.310 nan 0.000 0.462 902 T N 3.453 118.112 114.554 0.175 0.000 2.770 902 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 902 T C 1.982 176.725 174.700 0.071 0.000 1.039 902 T CA 2.377 64.599 62.100 0.202 0.000 1.142 902 T CB -1.107 67.894 68.868 0.221 0.000 0.868 902 T HN 0.864 nan 8.240 nan 0.000 0.435 903 G N -0.380 108.462 108.800 0.070 0.000 2.459 903 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 903 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 903 G C 1.384 176.285 174.900 0.002 0.000 1.183 903 G CA 0.828 45.931 45.100 0.006 0.000 0.776 903 G HN 0.674 nan 8.290 nan 0.000 0.552 904 W N -0.064 121.191 121.300 -0.075 0.000 2.392 904 W HA -0.045 4.615 4.660 -0.000 0.000 0.279 904 W C 2.436 178.906 176.519 -0.081 0.000 1.225 904 W CA 0.981 58.279 57.345 -0.078 0.000 1.233 904 W CB -0.275 29.140 29.460 -0.075 0.000 1.122 904 W HN 0.202 nan 8.180 nan 0.000 0.561 905 c N 0.183 118.869 118.600 0.144 0.000 2.485 905 c HA -0.054 4.516 4.570 -0.000 0.000 0.278 905 c C 3.040 176.993 174.090 -0.229 0.000 1.356 905 c CA 1.627 58.010 56.329 0.091 0.000 1.747 905 c CB -1.551 41.124 42.510 0.276 0.000 2.001 905 c HN 0.424 nan 8.230 nan 0.000 0.501 906 S N 0.575 115.949 115.700 -0.544 0.000 2.547 906 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 906 S C 1.799 176.150 174.600 -0.415 0.000 0.980 906 S CA 0.551 58.231 58.200 -0.867 0.000 0.941 906 S CB -0.561 62.090 63.200 -0.915 0.000 0.763 906 S HN 0.633 nan 8.310 nan 0.000 0.532 907 R N 0.688 120.975 120.500 -0.355 0.000 2.096 907 R HA 0.124 4.464 4.340 -0.000 0.000 0.235 907 R C 0.956 177.111 176.300 -0.242 0.000 1.127 907 R CA 0.856 56.772 56.100 -0.308 0.000 0.968 907 R CB -1.198 28.834 30.300 -0.447 0.000 0.861 907 R HN 0.588 nan 8.270 nan 0.000 0.440 908 L N 1.058 122.142 121.223 -0.233 0.000 3.472 908 L HA -0.221 4.119 4.340 -0.000 0.000 0.596 908 L C -0.776 175.911 176.870 -0.305 0.000 1.310 908 L CA 0.317 55.058 54.840 -0.165 0.000 0.966 908 L CB -0.293 41.728 42.059 -0.064 0.000 1.626 908 L HN 0.274 nan 8.230 nan 0.000 0.865 909 R N 0.682 120.874 120.500 -0.513 0.000 2.647 909 R HA 0.247 4.587 4.340 -0.000 0.000 0.295 909 R C -1.931 173.609 176.300 -1.266 0.000 1.267 909 R CA -1.207 54.237 56.100 -1.093 0.000 1.386 909 R CB 0.357 30.169 30.300 -0.814 0.000 1.309 909 R HN 0.144 nan 8.270 nan 0.000 0.692 910 P HA -0.200 nan 4.420 nan 0.000 0.220 910 P C 0.450 177.218 177.300 -0.886 0.000 1.144 910 P CA 1.141 63.339 63.100 -1.505 0.000 0.800 910 P CB -0.047 31.300 31.700 -0.587 0.000 0.772 911 Y N -2.822 116.972 120.300 -0.844 0.000 2.619 911 Y HA 0.114 4.664 4.550 -0.000 0.000 0.308 911 Y C 0.994 176.608 175.900 -0.476 0.000 1.192 911 Y CA 0.038 57.447 58.100 -1.152 0.000 1.319 911 Y CB -1.281 36.416 38.460 -1.271 0.000 1.030 911 Y HN -0.056 nan 8.280 nan 0.000 0.517 912 D N -1.793 118.486 120.400 -0.202 0.000 2.500 912 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 912 D C -0.410 176.045 176.300 0.258 0.000 1.140 912 D CA -0.047 53.989 54.000 0.059 0.000 0.830 912 D CB 0.040 40.869 40.800 0.049 0.000 1.055 912 D HN 0.145 nan 8.370 nan 0.000 0.512 913 Y N 1.486 121.782 120.300 -0.006 0.000 2.526 913 Y HA 0.021 4.571 4.550 -0.000 0.000 0.330 913 Y C 1.891 177.830 175.900 0.064 0.000 1.156 913 Y CA -0.589 57.577 58.100 0.110 0.000 1.419 913 Y CB 0.261 38.797 38.460 0.126 0.000 1.250 913 Y HN 0.054 nan 8.280 nan 0.000 0.540 914 H N 3.162 122.264 119.070 0.053 0.000 2.289 914 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 914 H C -0.489 174.695 175.328 -0.240 0.000 1.095 914 H CA 1.854 57.797 56.048 -0.175 0.000 1.256 914 H CB -0.258 29.266 29.762 -0.395 0.000 1.359 914 H HN 0.575 nan 8.280 nan 0.000 0.487 915 Y N 0.888 121.081 120.300 -0.178 0.000 2.425 915 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 915 Y C 0.764 176.576 175.900 -0.148 0.000 0.976 915 Y CA -0.395 57.531 58.100 -0.290 0.000 1.190 915 Y CB 0.687 38.937 38.460 -0.350 0.000 1.136 915 Y HN 0.122 nan 8.280 nan 0.000 0.517 916 R N 1.458 121.965 120.500 0.012 0.000 2.873 916 R HA 0.769 5.109 4.340 -0.000 0.000 0.264 916 R C 0.120 176.450 176.300 0.050 0.000 1.026 916 R CA -0.668 55.467 56.100 0.059 0.000 1.002 916 R CB 1.395 31.748 30.300 0.089 0.000 1.174 916 R HN 0.832 nan 8.270 nan 0.000 0.488 917 G N 0.153 109.000 108.800 0.078 0.000 2.753 917 G HA2 0.175 4.135 3.960 -0.000 0.000 0.285 917 G HA3 0.175 4.135 3.960 -0.000 0.000 0.285 917 G C -0.443 174.565 174.900 0.180 0.000 1.344 917 G CA -0.397 44.741 45.100 0.064 0.000 1.050 917 G HN 0.589 nan 8.290 nan 0.000 0.532 918 Q N -0.795 119.065 119.800 0.101 0.000 2.408 918 Q HA 0.391 4.731 4.340 -0.000 0.000 0.205 918 Q C 1.114 177.048 176.000 -0.109 0.000 0.919 918 Q CA 0.569 56.439 55.803 0.111 0.000 0.932 918 Q CB 0.552 29.318 28.738 0.047 0.000 1.058 918 Q HN 1.210 nan 8.270 nan 0.000 0.517 919 G N 0.711 109.340 108.800 -0.285 0.000 2.814 919 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.677 919 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.677 919 G C -0.284 174.440 174.900 -0.293 0.000 1.429 919 G CA -0.335 44.362 45.100 -0.672 0.000 0.868 919 G HN 0.476 nan 8.290 nan 0.000 0.553 920 T N -2.388 112.061 114.554 -0.176 0.000 2.921 920 T HA 0.608 4.958 4.350 -0.000 0.000 0.297 920 T C -0.284 174.407 174.700 -0.015 0.000 1.013 920 T CA -0.224 61.842 62.100 -0.056 0.000 0.990 920 T CB 2.097 70.969 68.868 0.006 0.000 1.023 920 T HN 1.223 nan 8.240 nan 0.000 0.447 921 Q N 1.982 121.773 119.800 -0.014 0.000 2.274 921 Q HA 0.428 4.768 4.340 -0.000 0.000 0.280 921 Q C -1.066 174.948 176.000 0.024 0.000 1.047 921 Q CA 0.055 55.871 55.803 0.022 0.000 0.907 921 Q CB 0.338 29.083 28.738 0.012 0.000 1.171 921 Q HN 0.677 nan 8.270 nan 0.000 0.381 922 V N 5.101 125.056 119.914 0.068 0.000 2.385 922 V HA 0.331 4.451 4.120 -0.000 0.000 0.277 922 V C -0.554 175.570 176.094 0.051 0.000 1.012 922 V CA -0.684 61.618 62.300 0.004 0.000 0.832 922 V CB 1.639 33.383 31.823 -0.132 0.000 1.028 922 V HN 0.860 nan 8.190 nan 0.000 0.436 923 T N 4.119 118.686 114.554 0.021 0.000 2.829 923 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 923 T C -0.203 174.508 174.700 0.018 0.000 0.990 923 T CA -0.325 61.795 62.100 0.032 0.000 1.028 923 T CB 1.830 70.712 68.868 0.024 0.000 0.951 923 T HN 0.268 nan 8.240 nan 0.000 0.460 924 V N 3.782 123.715 119.914 0.032 0.000 2.326 924 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 924 V C 0.336 176.443 176.094 0.020 0.000 1.015 924 V CA -0.644 61.670 62.300 0.023 0.000 0.823 924 V CB 1.285 33.132 31.823 0.039 0.000 1.009 924 V HN 0.969 nan 8.190 nan 0.000 0.436 925 S N 2.993 118.699 115.700 0.011 0.000 2.614 925 S HA 0.508 4.978 4.470 -0.000 0.000 0.265 925 S C 0.503 175.108 174.600 0.009 0.000 1.303 925 S CA -0.494 57.712 58.200 0.009 0.000 1.000 925 S CB 1.226 64.428 63.200 0.004 0.000 0.935 925 S HN 0.760 nan 8.310 nan 0.000 0.551 926 S N 0.000 115.705 115.700 0.008 0.000 2.498 926 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 926 S CA 0.000 58.204 58.200 0.007 0.000 1.107 926 S CB 0.000 63.205 63.200 0.008 0.000 0.593 926 S HN 0.000 nan 8.310 nan 0.000 0.517