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_F DATA FIRST_RESID 759 DATA SEQUENCE VTPPGVVMGL AWTAMGGSTL FVETSLRXXX XXXXXXXXDG SLEVTGQLGE DATA SEQUENCE VMKESARIAY TFARAFLMQH APANDYLVTS HIHLHVPEGA TPKDGPSAGC DATA SEQUENCE TIVTALLSLA MGRPVRQNLA MTGEVSLTGK ILPVGGIKEK TIAAKRAGVT DATA SEQUENCE CIVLPAENKK DFYDLAAFIT EGLEVHFVEH YREIFDIAFP 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 759 V HA 0.000 nan 4.120 nan 0.000 0.244 759 V C 0.000 176.093 176.094 -0.002 0.000 1.182 759 V CA 0.000 62.306 62.300 0.010 0.000 1.235 759 V CB 0.000 31.824 31.823 0.002 0.000 1.184 760 T N -0.273 114.292 114.554 0.019 0.000 2.906 760 T HA 0.764 5.110 4.350 -0.006 0.000 0.302 760 T C -2.514 172.203 174.700 0.027 0.000 1.002 760 T CA -1.441 60.675 62.100 0.028 0.000 0.988 760 T CB 1.781 70.703 68.868 0.090 0.000 0.972 760 T HN 0.892 nan 8.240 nan 0.000 0.447 761 P HA 0.402 nan 4.420 nan 0.000 0.277 761 P C -2.816 174.515 177.300 0.051 0.000 1.276 761 P CA -1.855 61.259 63.100 0.023 0.000 0.788 761 P CB -0.756 30.948 31.700 0.007 0.000 1.114 762 P HA 0.095 nan 4.420 nan 0.000 0.263 762 P C 0.847 178.190 177.300 0.073 0.000 1.195 762 P CA 1.366 64.502 63.100 0.060 0.000 0.762 762 P CB -0.389 31.321 31.700 0.016 0.000 0.799 763 G N 1.337 110.202 108.800 0.109 0.000 2.144 763 G HA2 -0.148 3.809 3.960 -0.006 0.000 0.218 763 G HA3 -0.148 3.809 3.960 -0.006 0.000 0.218 763 G C -0.238 174.739 174.900 0.128 0.000 0.988 763 G CA -0.302 44.870 45.100 0.120 0.000 0.659 763 G HN 0.520 nan 8.290 nan 0.000 0.522 764 V N 0.715 120.708 119.914 0.132 0.000 2.483 764 V HA 0.719 4.835 4.120 -0.006 0.000 0.297 764 V C 0.023 176.237 176.094 0.199 0.000 1.027 764 V CA -0.745 61.646 62.300 0.151 0.000 0.855 764 V CB 1.899 33.775 31.823 0.087 0.000 0.995 764 V HN 0.510 nan 8.190 nan 0.000 0.424 765 V N 4.581 124.628 119.914 0.222 0.000 2.789 765 V HA 0.490 4.607 4.120 -0.006 0.000 0.311 765 V C -0.149 176.017 176.094 0.120 0.000 1.073 765 V CA -0.716 61.680 62.300 0.160 0.000 0.921 765 V CB 2.173 34.052 31.823 0.094 0.000 1.009 765 V HN 0.904 nan 8.190 nan 0.000 0.426 766 M N 3.483 123.083 119.600 0.000 0.000 2.193 766 M HA 0.509 4.985 4.480 -0.006 0.000 0.342 766 M C 0.537 176.736 176.300 -0.168 0.000 1.413 766 M CA 0.089 55.240 55.300 -0.249 0.000 1.191 766 M CB 0.010 32.438 32.600 -0.287 0.000 1.633 766 M HN 0.958 nan 8.290 nan 0.000 0.458 767 G N 4.456 113.159 108.800 -0.161 0.000 2.437 767 G HA2 0.588 4.544 3.960 -0.006 0.000 0.319 767 G HA3 0.588 4.544 3.960 -0.006 0.000 0.319 767 G C -1.347 173.486 174.900 -0.111 0.000 1.158 767 G CA -0.667 44.372 45.100 -0.102 0.000 0.899 767 G HN 0.528 nan 8.290 nan 0.000 0.502 768 L N 1.147 122.330 121.223 -0.067 0.000 2.319 768 L HA 0.659 4.995 4.340 -0.006 0.000 0.281 768 L C 0.438 177.310 176.870 0.002 0.000 1.005 768 L CA -1.208 53.605 54.840 -0.046 0.000 0.828 768 L CB 0.719 42.748 42.059 -0.049 0.000 1.227 768 L HN 0.669 nan 8.230 nan 0.000 0.415 769 A N 3.438 126.272 122.820 0.024 0.000 2.324 769 A HA 0.601 4.918 4.320 -0.006 0.000 0.330 769 A C -1.492 176.188 177.584 0.160 0.000 1.165 769 A CA -0.514 51.566 52.037 0.071 0.000 0.813 769 A CB 0.792 19.811 19.000 0.031 0.000 1.197 769 A HN 0.656 nan 8.150 nan 0.000 0.484 770 W N 4.059 125.345 121.300 -0.024 0.000 2.311 770 W HA 0.502 5.159 4.660 -0.004 0.000 0.317 770 W C 0.315 176.826 176.519 -0.014 0.000 1.065 770 W CA -0.439 56.896 57.345 -0.016 0.000 1.364 770 W CB 0.562 30.015 29.460 -0.011 0.000 1.233 770 W HN 0.874 nan 8.180 nan 0.000 0.409 771 T N 1.587 116.207 114.554 0.110 0.000 2.880 771 T HA 0.618 4.965 4.350 -0.006 0.000 0.279 771 T C 1.102 175.722 174.700 -0.132 0.000 0.990 771 T CA -0.053 62.014 62.100 -0.054 0.000 0.938 771 T CB 1.248 70.122 68.868 0.011 0.000 1.206 771 T HN 0.487 nan 8.240 nan 0.000 0.573 772 A N 0.390 123.146 122.820 -0.107 0.000 2.119 772 A HA 0.176 4.492 4.320 -0.006 0.000 0.216 772 A C 1.709 179.273 177.584 -0.033 0.000 1.152 772 A CA 0.895 52.864 52.037 -0.114 0.000 0.708 772 A CB -0.622 18.326 19.000 -0.088 0.000 0.805 772 A HN 0.840 nan 8.150 nan 0.000 0.460 773 M N -3.435 116.174 119.600 0.015 0.000 2.687 773 M HA 0.477 4.953 4.480 -0.006 0.000 0.413 773 M C 0.231 176.582 176.300 0.085 0.000 1.216 773 M CA 0.165 55.494 55.300 0.048 0.000 0.871 773 M CB -0.548 32.069 32.600 0.029 0.000 1.481 773 M HN 0.583 nan 8.290 nan 0.000 0.521 774 G N 0.099 108.982 108.800 0.138 0.000 2.451 774 G HA2 0.446 4.403 3.960 -0.006 0.000 0.083 774 G HA3 0.446 4.403 3.960 -0.006 0.000 0.083 774 G C -0.924 174.118 174.900 0.236 0.000 1.107 774 G CA 0.200 45.402 45.100 0.170 0.000 1.117 774 G HN 0.971 nan 8.290 nan 0.000 0.454 775 G N -1.140 107.749 108.800 0.148 0.000 2.646 775 G HA2 0.719 4.675 3.960 -0.006 0.000 0.291 775 G HA3 0.719 4.675 3.960 -0.006 0.000 0.291 775 G C -1.264 173.679 174.900 0.072 0.000 1.445 775 G CA 0.872 46.059 45.100 0.145 0.000 0.814 775 G HN 1.369 nan 8.290 nan 0.000 0.495 776 S N -1.482 114.249 115.700 0.052 0.000 2.607 776 S HA 0.803 5.269 4.470 -0.006 0.000 0.273 776 S C -0.870 173.717 174.600 -0.021 0.000 1.148 776 S CA -0.546 57.663 58.200 0.015 0.000 0.833 776 S CB 2.202 65.413 63.200 0.018 0.000 1.130 776 S HN 0.693 nan 8.310 nan 0.000 0.470 777 T N 2.826 117.347 114.554 -0.054 0.000 3.064 777 T HA 0.486 4.832 4.350 -0.006 0.000 0.367 777 T C -0.795 173.782 174.700 -0.206 0.000 1.202 777 T CA -0.488 61.532 62.100 -0.134 0.000 1.133 777 T CB -0.308 68.475 68.868 -0.142 0.000 1.074 777 T HN 0.410 nan 8.240 nan 0.000 0.519 778 L N -0.443 120.661 121.223 -0.199 0.000 2.331 778 L HA 0.873 5.210 4.340 -0.006 0.000 0.275 778 L C -0.875 175.854 176.870 -0.235 0.000 1.022 778 L CA -1.131 53.627 54.840 -0.138 0.000 0.812 778 L CB 0.219 42.257 42.059 -0.035 0.000 1.257 778 L HN 0.211 nan 8.230 nan 0.000 0.435 779 F N 1.612 121.584 119.950 0.035 0.000 2.410 779 F HA 0.580 5.103 4.527 -0.006 0.000 0.349 779 F C 0.284 176.112 175.800 0.046 0.000 1.117 779 F CA -0.440 57.585 58.000 0.041 0.000 1.104 779 F CB 1.823 40.854 39.000 0.051 0.000 1.122 779 F HN 0.263 nan 8.300 nan 0.000 0.483 780 V N 4.111 124.146 119.914 0.202 0.000 2.465 780 V HA 0.311 4.427 4.120 -0.006 0.000 0.279 780 V C -0.215 175.974 176.094 0.159 0.000 1.045 780 V CA -0.545 61.831 62.300 0.128 0.000 0.938 780 V CB 1.359 33.219 31.823 0.061 0.000 0.986 780 V HN 0.693 nan 8.190 nan 0.000 0.467 781 E N 2.424 122.704 120.200 0.133 0.000 2.272 781 E HA 0.609 4.955 4.350 -0.006 0.000 0.269 781 E C -0.933 175.718 176.600 0.085 0.000 0.877 781 E CA -0.572 55.908 56.400 0.132 0.000 0.755 781 E CB 2.530 32.328 29.700 0.163 0.000 1.192 781 E HN 0.799 nan 8.360 nan 0.000 0.422 782 T N -0.826 113.787 114.554 0.098 0.000 2.916 782 T HA 0.655 5.001 4.350 -0.006 0.000 0.298 782 T C -0.409 174.375 174.700 0.139 0.000 1.031 782 T CA -0.831 61.328 62.100 0.098 0.000 0.993 782 T CB 1.448 70.379 68.868 0.104 0.000 1.045 782 T HN 0.337 nan 8.240 nan 0.000 0.454 783 S N 2.439 118.244 115.700 0.175 0.000 2.632 783 S HA 0.757 5.223 4.470 -0.006 0.000 0.289 783 S C -0.669 174.046 174.600 0.192 0.000 1.115 783 S CA -1.121 57.184 58.200 0.174 0.000 0.889 783 S CB 1.396 64.688 63.200 0.153 0.000 1.116 783 S HN 0.901 nan 8.310 nan 0.000 0.486 784 L N 1.479 122.817 121.223 0.191 0.000 2.452 784 L HA 0.663 5.000 4.340 -0.006 0.000 0.267 784 L C 0.296 177.234 176.870 0.114 0.000 1.188 784 L CA 0.618 55.558 54.840 0.167 0.000 0.821 784 L CB 0.400 42.571 42.059 0.186 0.000 1.102 784 L HN 0.995 nan 8.230 nan 0.000 0.470 798 G N -0.921 107.765 108.800 -0.190 0.000 2.921 798 G HA2 0.792 4.748 3.960 -0.006 0.000 0.291 798 G HA3 0.792 4.748 3.960 -0.006 0.000 0.291 798 G C -1.325 173.446 174.900 -0.216 0.000 1.370 798 G CA -0.390 44.433 45.100 -0.462 0.000 0.847 798 G HN 0.893 nan 8.290 nan 0.000 0.532 799 S N -1.684 113.920 115.700 -0.160 0.000 2.588 799 S HA 0.710 5.176 4.470 -0.006 0.000 0.269 799 S C -1.675 172.883 174.600 -0.071 0.000 1.157 799 S CA -0.679 57.562 58.200 0.068 0.000 0.824 799 S CB 1.843 65.168 63.200 0.208 0.000 1.126 799 S HN 1.047 nan 8.310 nan 0.000 0.464 800 L N 0.691 121.728 121.223 -0.310 0.000 2.330 800 L HA 0.908 5.244 4.340 -0.006 0.000 0.271 800 L C -0.827 175.934 176.870 -0.182 0.000 1.013 800 L CA -0.141 54.435 54.840 -0.441 0.000 0.816 800 L CB 1.792 43.252 42.059 -0.998 0.000 1.287 800 L HN 0.980 nan 8.230 nan 0.000 0.435 801 E N 1.746 121.888 120.200 -0.097 0.000 2.291 801 E HA 0.592 4.938 4.350 -0.006 0.000 0.276 801 E C -1.840 174.769 176.600 0.015 0.000 0.896 801 E CA -0.354 56.041 56.400 -0.008 0.000 0.774 801 E CB 2.000 31.737 29.700 0.060 0.000 1.227 801 E HN 0.330 nan 8.360 nan 0.000 0.413 802 V N 3.376 123.289 119.914 -0.002 0.000 2.448 802 V HA 0.606 4.723 4.120 -0.006 0.000 0.295 802 V C 0.059 176.171 176.094 0.030 0.000 1.025 802 V CA -0.674 61.608 62.300 -0.031 0.000 0.859 802 V CB 1.645 33.430 31.823 -0.063 0.000 0.988 802 V HN 0.851 nan 8.190 nan 0.000 0.431 803 T N 0.579 115.170 114.554 0.062 0.000 2.937 803 T HA 0.807 5.153 4.350 -0.006 0.000 0.283 803 T C 0.939 175.646 174.700 0.012 0.000 1.012 803 T CA 0.059 62.252 62.100 0.154 0.000 0.997 803 T CB 1.794 70.906 68.868 0.408 0.000 1.136 803 T HN 1.496 nan 8.240 nan 0.000 0.551 804 G N -0.242 108.580 108.800 0.037 0.000 2.316 804 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.203 804 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.203 804 G C 0.214 175.104 174.900 -0.017 0.000 0.999 804 G CA 0.173 45.233 45.100 -0.065 0.000 0.649 804 G HN 1.095 nan 8.290 nan 0.000 0.489 805 Q N -0.054 119.746 119.800 0.001 0.000 2.459 805 Q HA -0.136 4.200 4.340 -0.006 0.000 0.322 805 Q C 0.262 176.255 176.000 -0.011 0.000 1.427 805 Q CA 0.726 56.532 55.803 0.004 0.000 0.861 805 Q CB -1.024 27.724 28.738 0.018 0.000 1.137 805 Q HN 0.567 nan 8.270 nan 0.000 0.394 806 L N -0.905 120.306 121.223 -0.021 0.000 2.416 806 L HA 0.734 5.070 4.340 -0.006 0.000 0.263 806 L C 1.597 178.455 176.870 -0.021 0.000 1.065 806 L CA 0.498 55.322 54.840 -0.028 0.000 0.798 806 L CB -0.382 41.654 42.059 -0.039 0.000 1.267 806 L HN 0.354 nan 8.230 nan 0.000 0.467 807 G N -0.389 108.396 108.800 -0.024 0.000 2.631 807 G HA2 0.118 4.075 3.960 -0.006 0.000 0.271 807 G HA3 0.118 4.075 3.960 -0.006 0.000 0.271 807 G C 0.712 175.603 174.900 -0.015 0.000 1.302 807 G CA -0.226 44.862 45.100 -0.020 0.000 1.002 807 G HN 0.763 nan 8.290 nan 0.000 0.519 808 E N -1.305 118.888 120.200 -0.012 0.000 2.118 808 E HA -0.142 4.204 4.350 -0.006 0.000 0.195 808 E C 2.626 179.222 176.600 -0.008 0.000 0.992 808 E CA 0.897 57.292 56.400 -0.007 0.000 0.804 808 E CB -0.097 29.600 29.700 -0.005 0.000 0.741 808 E HN 0.199 nan 8.360 nan 0.000 0.458 809 V N 1.112 121.019 119.914 -0.011 0.000 2.283 809 V HA -0.248 3.868 4.120 -0.006 0.000 0.243 809 V C 2.324 178.411 176.094 -0.011 0.000 1.039 809 V CA 1.305 63.599 62.300 -0.010 0.000 1.016 809 V CB -0.324 31.492 31.823 -0.011 0.000 0.650 809 V HN 0.337 nan 8.190 nan 0.000 0.449 810 M N -0.180 119.409 119.600 -0.017 0.000 2.082 810 M HA -0.230 4.246 4.480 -0.006 0.000 0.258 810 M C 2.238 178.527 176.300 -0.019 0.000 1.069 810 M CA 1.999 57.287 55.300 -0.021 0.000 1.102 810 M CB -0.928 31.654 32.600 -0.031 0.000 1.336 810 M HN 0.310 nan 8.290 nan 0.000 0.404 811 K N -0.501 119.889 120.400 -0.017 0.000 2.044 811 K HA -0.236 4.080 4.320 -0.006 0.000 0.210 811 K C 1.857 178.456 176.600 -0.001 0.000 1.049 811 K CA 1.803 58.083 56.287 -0.012 0.000 0.927 811 K CB -0.236 32.259 32.500 -0.008 0.000 0.713 811 K HN 0.182 nan 8.250 nan 0.000 0.443 812 E N 0.646 120.847 120.200 0.002 0.000 2.208 812 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 812 E C 1.880 178.487 176.600 0.012 0.000 0.988 812 E CA 1.037 57.444 56.400 0.012 0.000 0.828 812 E CB -0.114 29.591 29.700 0.009 0.000 0.763 812 E HN 0.100 nan 8.360 nan 0.000 0.478 813 S N -0.756 114.945 115.700 0.001 0.000 2.402 813 S HA -0.083 4.383 4.470 -0.006 0.000 0.229 813 S C 1.988 176.592 174.600 0.007 0.000 1.021 813 S CA 1.165 59.363 58.200 -0.002 0.000 0.974 813 S CB -0.431 62.762 63.200 -0.011 0.000 0.800 813 S HN 0.440 nan 8.310 nan 0.000 0.484 814 A N 1.814 124.637 122.820 0.006 0.000 1.908 814 A HA -0.114 4.203 4.320 -0.006 0.000 0.218 814 A C 2.240 179.863 177.584 0.066 0.000 1.181 814 A CA 1.531 53.577 52.037 0.015 0.000 0.627 814 A CB -0.626 18.362 19.000 -0.019 0.000 0.818 814 A HN 0.615 nan 8.150 nan 0.000 0.445 815 R N -0.743 119.799 120.500 0.071 0.000 2.096 815 R HA -0.041 4.295 4.340 -0.006 0.000 0.235 815 R C 2.005 178.395 176.300 0.151 0.000 1.127 815 R CA 1.498 57.680 56.100 0.136 0.000 0.968 815 R CB -0.481 29.877 30.300 0.096 0.000 0.861 815 R HN 0.588 nan 8.270 nan 0.000 0.440 816 I N 0.513 121.135 120.570 0.087 0.000 2.142 816 I HA -0.282 3.884 4.170 -0.006 0.000 0.240 816 I C 2.620 178.796 176.117 0.099 0.000 1.078 816 I CA 1.390 62.730 61.300 0.067 0.000 1.343 816 I CB -0.396 37.610 38.000 0.010 0.000 1.046 816 I HN 0.191 nan 8.210 nan 0.000 0.405 817 A N -0.055 122.816 122.820 0.084 0.000 1.902 817 A HA -0.293 4.023 4.320 -0.006 0.000 0.217 817 A C 2.323 180.005 177.584 0.163 0.000 1.181 817 A CA 1.602 53.695 52.037 0.094 0.000 0.623 817 A CB -1.200 17.824 19.000 0.040 0.000 0.818 817 A HN 0.554 nan 8.150 nan 0.000 0.443 818 Y N 0.900 121.217 120.300 0.029 0.000 2.097 818 Y HA -0.271 4.275 4.550 -0.006 0.000 0.282 818 Y C 2.764 178.682 175.900 0.030 0.000 1.152 818 Y CA 2.260 60.376 58.100 0.026 0.000 1.136 818 Y CB -0.351 38.122 38.460 0.021 0.000 0.975 818 Y HN 0.339 nan 8.280 nan 0.000 0.498 819 T N 0.617 115.164 114.554 -0.012 0.000 2.746 819 T HA -0.240 4.106 4.350 -0.006 0.000 0.267 819 T C 1.442 176.116 174.700 -0.043 0.000 1.039 819 T CA 1.645 63.678 62.100 -0.112 0.000 1.142 819 T CB -0.685 68.180 68.868 -0.005 0.000 0.866 819 T HN 0.498 nan 8.240 nan 0.000 0.444 820 F N 1.888 121.782 119.950 -0.093 0.000 2.206 820 F HA 0.175 4.698 4.527 -0.006 0.000 0.298 820 F C 2.381 178.128 175.800 -0.089 0.000 1.090 820 F CA 0.785 58.732 58.000 -0.089 0.000 1.323 820 F CB -0.397 38.530 39.000 -0.121 0.000 1.028 820 F HN 0.122 nan 8.300 nan 0.000 0.492 821 A N 0.737 123.453 122.820 -0.174 0.000 1.972 821 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 821 A C 2.235 179.717 177.584 -0.170 0.000 1.169 821 A CA 1.606 53.505 52.037 -0.229 0.000 0.635 821 A CB -0.612 18.350 19.000 -0.063 0.000 0.810 821 A HN 0.483 nan 8.150 nan 0.000 0.446 822 R N -0.523 119.860 120.500 -0.195 0.000 2.062 822 R HA 0.064 4.401 4.340 -0.006 0.000 0.229 822 R C 2.554 178.752 176.300 -0.170 0.000 1.128 822 R CA 1.103 57.095 56.100 -0.181 0.000 0.960 822 R CB -0.499 29.634 30.300 -0.278 0.000 0.855 822 R HN 0.461 nan 8.270 nan 0.000 0.432 823 A N 1.019 123.718 122.820 -0.201 0.000 1.892 823 A HA -0.238 4.078 4.320 -0.006 0.000 0.218 823 A C 2.032 179.489 177.584 -0.212 0.000 1.188 823 A CA 1.494 53.424 52.037 -0.178 0.000 0.631 823 A CB -0.792 18.122 19.000 -0.143 0.000 0.822 823 A HN 0.393 nan 8.150 nan 0.000 0.447 824 F N -0.139 119.487 119.950 -0.540 0.000 2.134 824 F HA -0.134 4.389 4.527 -0.007 0.000 0.299 824 F C 1.865 177.483 175.800 -0.304 0.000 1.097 824 F CA 1.801 59.479 58.000 -0.536 0.000 1.264 824 F CB -0.139 38.328 39.000 -0.888 0.000 1.001 824 F HN 0.218 nan 8.300 nan 0.000 0.479 825 L N 0.015 121.189 121.223 -0.081 0.000 2.156 825 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 825 L C 2.346 179.155 176.870 -0.102 0.000 1.095 825 L CA 1.641 56.452 54.840 -0.050 0.000 0.770 825 L CB -0.706 41.377 42.059 0.040 0.000 0.914 825 L HN 0.360 nan 8.230 nan 0.000 0.439 826 M N -0.962 118.565 119.600 -0.122 0.000 2.065 826 M HA -0.288 4.189 4.480 -0.006 0.000 0.259 826 M C 2.296 178.510 176.300 -0.142 0.000 1.069 826 M CA 2.078 57.310 55.300 -0.113 0.000 1.110 826 M CB -0.172 32.365 32.600 -0.105 0.000 1.328 826 M HN 0.301 nan 8.290 nan 0.000 0.405 827 Q N -1.098 118.580 119.800 -0.204 0.000 2.119 827 Q HA -0.221 4.115 4.340 -0.006 0.000 0.201 827 Q C 1.910 177.790 176.000 -0.200 0.000 0.972 827 Q CA 2.281 57.961 55.803 -0.205 0.000 0.847 827 Q CB -0.219 28.367 28.738 -0.254 0.000 0.903 827 Q HN 0.808 nan 8.270 nan 0.000 0.433 828 H N -1.686 117.148 119.070 -0.393 0.000 2.476 828 H HA 0.467 5.020 4.556 -0.006 0.000 0.292 828 H C -0.557 174.670 175.328 -0.168 0.000 1.019 828 H CA 0.843 56.693 56.048 -0.329 0.000 1.330 828 H CB 0.444 29.876 29.762 -0.550 0.000 1.451 828 H HN 0.095 nan 8.280 nan 0.000 0.535 829 A N 1.135 123.856 122.820 -0.164 0.000 3.082 829 A HA 0.317 4.634 4.320 -0.006 0.000 0.328 829 A C -2.038 175.493 177.584 -0.087 0.000 1.089 829 A CA -1.142 50.802 52.037 -0.156 0.000 0.802 829 A CB 0.461 19.413 19.000 -0.080 0.000 1.138 829 A HN 0.310 nan 8.150 nan 0.000 0.474 830 P HA -0.157 nan 4.420 nan 0.000 0.217 830 P C 1.300 178.572 177.300 -0.046 0.000 1.150 830 P CA 1.865 64.924 63.100 -0.069 0.000 0.832 830 P CB 0.241 31.897 31.700 -0.073 0.000 0.787 831 A N -1.181 121.612 122.820 -0.045 0.000 2.235 831 A HA -0.034 4.283 4.320 -0.006 0.000 0.208 831 A C 1.267 178.845 177.584 -0.011 0.000 1.172 831 A CA 0.127 52.148 52.037 -0.028 0.000 0.786 831 A CB -1.137 17.845 19.000 -0.030 0.000 0.804 831 A HN 0.134 nan 8.150 nan 0.000 0.479 832 N N 1.454 120.150 118.700 -0.006 0.000 2.408 832 N HA 0.096 4.832 4.740 -0.006 0.000 0.257 832 N C -0.555 174.980 175.510 0.042 0.000 1.064 832 N CA 0.059 53.125 53.050 0.028 0.000 0.952 832 N CB 0.952 39.459 38.487 0.033 0.000 1.093 832 N HN 0.391 nan 8.380 nan 0.000 0.490 833 D N 2.714 123.150 120.400 0.060 0.000 2.402 833 D HA -0.077 4.559 4.640 -0.006 0.000 0.216 833 D C 1.179 177.519 176.300 0.066 0.000 1.128 833 D CA -0.254 53.772 54.000 0.042 0.000 0.833 833 D CB -0.534 40.271 40.800 0.009 0.000 0.971 833 D HN 0.511 nan 8.370 nan 0.000 0.503 834 Y N 0.825 121.124 120.300 -0.003 0.000 2.128 834 Y HA -0.142 4.405 4.550 -0.006 0.000 0.284 834 Y C 1.684 177.595 175.900 0.018 0.000 1.154 834 Y CA 1.368 59.475 58.100 0.011 0.000 1.149 834 Y CB 0.016 38.490 38.460 0.023 0.000 0.976 834 Y HN 0.001 nan 8.280 nan 0.000 0.505 835 L N -0.995 120.360 121.223 0.221 0.000 2.240 835 L HA -0.086 4.251 4.340 -0.006 0.000 0.211 835 L C 2.160 179.042 176.870 0.020 0.000 1.106 835 L CA 1.024 55.956 54.840 0.154 0.000 0.793 835 L CB -0.745 41.403 42.059 0.148 0.000 0.927 835 L HN 0.158 nan 8.230 nan 0.000 0.446 836 V N -1.240 118.660 119.914 -0.023 0.000 2.951 836 V HA -0.107 4.010 4.120 -0.006 0.000 0.255 836 V C 2.216 178.256 176.094 -0.089 0.000 1.088 836 V CA 1.657 63.918 62.300 -0.065 0.000 1.109 836 V CB -0.647 31.140 31.823 -0.059 0.000 0.724 836 V HN 0.627 nan 8.190 nan 0.000 0.471 837 T N -4.284 110.196 114.554 -0.124 0.000 3.018 837 T HA 0.130 4.476 4.350 -0.006 0.000 0.246 837 T C 1.035 175.553 174.700 -0.303 0.000 1.026 837 T CA 0.185 62.177 62.100 -0.180 0.000 1.081 837 T CB 0.037 68.827 68.868 -0.130 0.000 0.970 837 T HN 0.270 nan 8.240 nan 0.000 0.475 838 S N 1.654 117.133 115.700 -0.369 0.000 2.564 838 S HA 0.261 4.727 4.470 -0.006 0.000 0.278 838 S C -0.384 174.033 174.600 -0.304 0.000 1.333 838 S CA -0.526 57.413 58.200 -0.436 0.000 1.048 838 S CB 0.103 62.763 63.200 -0.900 0.000 0.900 838 S HN 0.412 nan 8.310 nan 0.000 0.505 839 H N 2.079 121.087 119.070 -0.103 0.000 2.527 839 H HA 0.440 4.992 4.556 -0.006 0.000 0.321 839 H C -0.224 175.091 175.328 -0.023 0.000 1.087 839 H CA 0.057 56.080 56.048 -0.041 0.000 1.337 839 H CB 0.571 30.317 29.762 -0.027 0.000 1.440 839 H HN 0.404 nan 8.280 nan 0.000 0.490 840 I N 2.574 123.199 120.570 0.091 0.000 2.608 840 I HA 0.111 4.278 4.170 -0.006 0.000 0.295 840 I C 0.101 176.284 176.117 0.109 0.000 1.049 840 I CA -0.647 60.704 61.300 0.086 0.000 1.063 840 I CB 2.753 40.790 38.000 0.060 0.000 1.248 840 I HN 0.506 nan 8.210 nan 0.000 0.424 841 H N 6.700 125.793 119.070 0.038 0.000 2.519 841 H HA 0.418 4.970 4.556 -0.006 0.000 0.316 841 H C -1.570 173.792 175.328 0.056 0.000 1.065 841 H CA -0.610 55.461 56.048 0.039 0.000 1.264 841 H CB 1.873 31.664 29.762 0.048 0.000 1.413 841 H HN 0.420 nan 8.280 nan 0.000 0.465 842 L N 6.470 127.470 121.223 -0.371 0.000 2.298 842 L HA 0.192 4.528 4.340 -0.006 0.000 0.284 842 L C -1.157 175.443 176.870 -0.449 0.000 1.013 842 L CA -0.817 53.842 54.840 -0.301 0.000 0.824 842 L CB 0.807 42.772 42.059 -0.157 0.000 1.221 842 L HN 0.746 nan 8.230 nan 0.000 0.418 843 H N 3.736 122.548 119.070 -0.431 0.000 2.581 843 H HA 0.421 4.974 4.556 -0.006 0.000 0.308 843 H C -1.193 174.091 175.328 -0.073 0.000 1.040 843 H CA -0.302 55.604 56.048 -0.236 0.000 1.231 843 H CB 1.405 31.095 29.762 -0.120 0.000 1.396 843 H HN 0.306 nan 8.280 nan 0.000 0.467 844 V N 8.853 128.453 119.914 -0.524 0.000 2.311 844 V HA 0.269 4.385 4.120 -0.006 0.000 0.275 844 V C -2.058 173.753 176.094 -0.472 0.000 1.022 844 V CA -1.778 60.310 62.300 -0.353 0.000 0.830 844 V CB 0.956 32.664 31.823 -0.191 0.000 1.012 844 V HN 0.817 nan 8.190 nan 0.000 0.452 845 P HA 0.133 nan 4.420 nan 0.000 0.268 845 P C 0.046 177.298 177.300 -0.081 0.000 1.205 845 P CA -0.064 62.953 63.100 -0.138 0.000 0.771 845 P CB 0.708 32.432 31.700 0.042 0.000 0.858 846 E N 0.684 120.862 120.200 -0.036 0.000 2.408 846 E HA 0.319 4.665 4.350 -0.006 0.000 0.259 846 E C 1.036 177.629 176.600 -0.012 0.000 1.110 846 E CA 0.835 57.220 56.400 -0.024 0.000 0.929 846 E CB 0.076 29.775 29.700 -0.003 0.000 0.971 846 E HN 0.671 nan 8.360 nan 0.000 0.438 847 G N 1.579 110.365 108.800 -0.023 0.000 3.675 847 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.206 847 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.206 847 G C -0.108 174.768 174.900 -0.040 0.000 1.086 847 G CA -0.125 44.962 45.100 -0.021 0.000 0.894 847 G HN 0.781 nan 8.290 nan 0.000 0.412 848 A N 1.714 124.509 122.820 -0.042 0.000 2.462 848 A HA 0.587 4.904 4.320 -0.006 0.000 0.243 848 A C 1.090 178.609 177.584 -0.108 0.000 1.076 848 A CA 1.195 53.200 52.037 -0.053 0.000 0.773 848 A CB -0.103 18.880 19.000 -0.028 0.000 1.010 848 A HN 1.777 nan 8.150 nan 0.000 0.493 849 T N 1.055 115.491 114.554 -0.197 0.000 2.932 849 T HA 0.264 4.611 4.350 -0.006 0.000 0.312 849 T C -1.502 173.091 174.700 -0.178 0.000 1.071 849 T CA -0.799 61.148 62.100 -0.255 0.000 1.128 849 T CB 0.407 68.981 68.868 -0.489 0.000 0.984 849 T HN 0.408 nan 8.240 nan 0.000 0.549 850 P HA -0.114 nan 4.420 nan 0.000 0.216 850 P C 1.136 178.382 177.300 -0.089 0.000 1.154 850 P CA 1.283 64.324 63.100 -0.098 0.000 0.865 850 P CB 0.093 31.741 31.700 -0.086 0.000 0.789 851 K N -1.053 119.271 120.400 -0.127 0.000 2.410 851 K HA 0.048 4.364 4.320 -0.006 0.000 0.200 851 K C 0.700 177.275 176.600 -0.042 0.000 1.023 851 K CA 0.323 56.563 56.287 -0.078 0.000 1.149 851 K CB -0.163 32.292 32.500 -0.075 0.000 0.859 851 K HN 0.110 nan 8.250 nan 0.000 0.514 852 D N -0.455 119.903 120.400 -0.070 0.000 2.349 852 D HA 0.034 4.671 4.640 -0.006 0.000 0.214 852 D C 1.606 177.931 176.300 0.042 0.000 1.063 852 D CA 0.350 54.396 54.000 0.078 0.000 0.847 852 D CB 0.352 41.220 40.800 0.113 0.000 0.933 852 D HN 0.197 nan 8.370 nan 0.000 0.513 853 G N 1.701 110.498 108.800 -0.005 0.000 2.732 853 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.222 853 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.222 853 G C -0.653 174.248 174.900 0.001 0.000 1.203 853 G CA 1.102 46.195 45.100 -0.010 0.000 0.780 853 G HN 0.356 nan 8.290 nan 0.000 0.621 854 P HA 0.084 nan 4.420 nan 0.000 0.242 854 P C 1.533 178.835 177.300 0.003 0.000 1.197 854 P CA 1.229 64.330 63.100 0.001 0.000 0.765 854 P CB 0.057 31.757 31.700 0.000 0.000 0.936 855 S N -0.954 114.758 115.700 0.021 0.000 2.603 855 S HA 0.194 4.660 4.470 -0.006 0.000 0.220 855 S C 1.703 176.307 174.600 0.008 0.000 0.967 855 S CA 0.387 58.599 58.200 0.020 0.000 0.920 855 S CB -0.599 62.630 63.200 0.048 0.000 0.773 855 S HN 0.135 nan 8.310 nan 0.000 0.529 856 A N 1.366 124.187 122.820 0.001 0.000 2.278 856 A HA 0.554 4.871 4.320 -0.006 0.000 0.212 856 A C 1.942 179.522 177.584 -0.008 0.000 1.213 856 A CA 0.383 52.417 52.037 -0.005 0.000 0.840 856 A CB -0.882 18.110 19.000 -0.013 0.000 0.866 856 A HN 0.506 nan 8.150 nan 0.000 0.489 857 G N 0.375 109.166 108.800 -0.015 0.000 2.421 857 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.216 857 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.216 857 G C 1.771 176.654 174.900 -0.029 0.000 1.171 857 G CA 1.531 46.612 45.100 -0.030 0.000 0.775 857 G HN 0.911 nan 8.290 nan 0.000 0.543 858 C N -0.134 119.163 119.300 -0.004 0.000 2.413 858 C HA -0.014 4.442 4.460 -0.006 0.000 0.277 858 C C 2.876 177.929 174.990 0.105 0.000 1.265 858 C CA 1.564 60.626 59.018 0.072 0.000 1.752 858 C CB -1.363 26.427 27.740 0.084 0.000 1.998 858 C HN 0.300 nan 8.230 nan 0.000 0.489 859 T N 2.073 116.659 114.554 0.052 0.000 2.737 859 T HA -0.000 4.346 4.350 -0.006 0.000 0.265 859 T C 1.722 176.463 174.700 0.069 0.000 1.038 859 T CA 1.892 64.023 62.100 0.053 0.000 1.144 859 T CB -0.330 68.548 68.868 0.017 0.000 0.866 859 T HN 0.617 nan 8.240 nan 0.000 0.434 860 I N 0.936 121.532 120.570 0.044 0.000 2.252 860 I HA -0.143 4.024 4.170 -0.006 0.000 0.245 860 I C 2.497 178.647 176.117 0.056 0.000 1.102 860 I CA 0.742 62.070 61.300 0.046 0.000 1.385 860 I CB -0.663 37.350 38.000 0.022 0.000 1.064 860 I HN 0.057 nan 8.210 nan 0.000 0.414 861 V N 0.991 120.906 119.914 0.002 0.000 2.250 861 V HA -0.353 3.764 4.120 -0.006 0.000 0.250 861 V C 2.573 178.693 176.094 0.042 0.000 1.060 861 V CA 2.778 65.026 62.300 -0.087 0.000 1.030 861 V CB -1.228 30.312 31.823 -0.472 0.000 0.643 861 V HN 0.512 nan 8.190 nan 0.000 0.445 862 T N 0.234 114.898 114.554 0.184 0.000 2.759 862 T HA -0.168 4.178 4.350 -0.006 0.000 0.269 862 T C 1.995 176.888 174.700 0.321 0.000 1.042 862 T CA 1.541 63.868 62.100 0.379 0.000 1.140 862 T CB -0.458 68.598 68.868 0.312 0.000 0.864 862 T HN 0.596 nan 8.240 nan 0.000 0.455 863 A N 1.242 124.184 122.820 0.204 0.000 1.898 863 A HA 0.091 4.407 4.320 -0.006 0.000 0.216 863 A C 2.298 179.986 177.584 0.174 0.000 1.181 863 A CA 1.004 53.149 52.037 0.180 0.000 0.620 863 A CB -0.755 18.323 19.000 0.131 0.000 0.819 863 A HN 0.470 nan 8.150 nan 0.000 0.442 864 L N -0.659 120.661 121.223 0.162 0.000 2.056 864 L HA -0.154 4.182 4.340 -0.006 0.000 0.207 864 L C 2.526 179.491 176.870 0.158 0.000 1.078 864 L CA 0.963 55.907 54.840 0.172 0.000 0.749 864 L CB -0.522 41.648 42.059 0.185 0.000 0.901 864 L HN 0.352 nan 8.230 nan 0.000 0.433 865 L N -1.274 120.056 121.223 0.178 0.000 2.056 865 L HA -0.180 4.156 4.340 -0.006 0.000 0.207 865 L C 2.858 179.749 176.870 0.034 0.000 1.078 865 L CA 1.103 56.037 54.840 0.157 0.000 0.749 865 L CB -0.592 41.651 42.059 0.305 0.000 0.901 865 L HN 0.230 nan 8.230 nan 0.000 0.433 866 S N 0.409 116.204 115.700 0.158 0.000 2.368 866 S HA -0.265 4.201 4.470 -0.006 0.000 0.226 866 S C 1.961 176.562 174.600 0.002 0.000 1.044 866 S CA 2.040 60.313 58.200 0.123 0.000 1.062 866 S CB -0.306 63.102 63.200 0.346 0.000 0.931 866 S HN 0.301 nan 8.310 nan 0.000 0.440 867 L N 1.758 122.994 121.223 0.021 0.000 2.005 867 L HA 0.120 4.456 4.340 -0.006 0.000 0.207 867 L C 2.563 179.219 176.870 -0.357 0.000 1.072 867 L CA 2.255 57.052 54.840 -0.071 0.000 0.744 867 L CB -1.246 40.853 42.059 0.067 0.000 0.895 867 L HN 0.324 nan 8.230 nan 0.000 0.433 868 A N -0.657 121.981 122.820 -0.304 0.000 1.986 868 A HA -0.250 4.066 4.320 -0.006 0.000 0.220 868 A C 2.150 179.478 177.584 -0.427 0.000 1.171 868 A CA 2.431 54.151 52.037 -0.527 0.000 0.640 868 A CB -0.666 18.322 19.000 -0.020 0.000 0.811 868 A HN 0.613 nan 8.150 nan 0.000 0.451 869 M N -1.452 117.995 119.600 -0.256 0.000 2.371 869 M HA 0.209 4.685 4.480 -0.006 0.000 0.246 869 M C 1.162 177.360 176.300 -0.170 0.000 1.103 869 M CA 0.519 55.709 55.300 -0.183 0.000 1.010 869 M CB 0.325 32.813 32.600 -0.186 0.000 1.457 869 M HN 0.538 nan 8.290 nan 0.000 0.486 870 G N 3.000 111.684 108.800 -0.194 0.000 2.356 870 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.296 870 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.296 870 G C -0.027 174.834 174.900 -0.065 0.000 1.022 870 G CA 0.451 45.480 45.100 -0.118 0.000 0.961 870 G HN 0.565 nan 8.290 nan 0.000 0.510 871 R N 0.427 120.889 120.500 -0.063 0.000 2.500 871 R HA 0.452 4.789 4.340 -0.006 0.000 0.299 871 R C -2.598 173.760 176.300 0.097 0.000 1.038 871 R CA -1.984 54.106 56.100 -0.017 0.000 0.903 871 R CB 2.437 32.673 30.300 -0.107 0.000 1.177 871 R HN 0.134 nan 8.270 nan 0.000 0.455 872 P HA 0.041 nan 4.420 nan 0.000 0.272 872 P C -0.293 177.160 177.300 0.256 0.000 1.240 872 P CA -0.312 62.887 63.100 0.165 0.000 0.791 872 P CB 0.950 32.704 31.700 0.091 0.000 0.978 873 V N 1.840 121.868 119.914 0.190 0.000 2.834 873 V HA 0.190 4.306 4.120 -0.006 0.000 0.301 873 V C 1.414 177.489 176.094 -0.031 0.000 1.066 873 V CA -0.549 61.751 62.300 0.001 0.000 1.052 873 V CB 0.197 31.958 31.823 -0.103 0.000 1.021 873 V HN 0.645 nan 8.190 nan 0.000 0.480 874 R N 3.121 123.553 120.500 -0.113 0.000 2.756 874 R HA 0.168 4.504 4.340 -0.006 0.000 0.264 874 R C -0.284 175.991 176.300 -0.041 0.000 1.026 874 R CA -0.375 55.685 56.100 -0.066 0.000 1.121 874 R CB 0.321 30.563 30.300 -0.095 0.000 0.999 874 R HN 0.599 nan 8.270 nan 0.000 0.449 875 Q N 1.361 121.152 119.800 -0.016 0.000 2.312 875 Q HA 0.079 4.416 4.340 -0.006 0.000 0.236 875 Q C -0.168 175.827 176.000 -0.010 0.000 0.965 875 Q CA -0.317 55.487 55.803 0.002 0.000 0.894 875 Q CB 0.515 29.260 28.738 0.011 0.000 1.225 875 Q HN 0.777 nan 8.270 nan 0.000 0.478 876 N N 0.190 118.893 118.700 0.004 0.000 2.641 876 N HA -0.214 4.522 4.740 -0.006 0.000 0.267 876 N C -1.312 174.176 175.510 -0.037 0.000 1.087 876 N CA 0.259 53.302 53.050 -0.012 0.000 0.731 876 N CB -0.684 37.795 38.487 -0.014 0.000 0.886 876 N HN 0.302 nan 8.380 nan 0.000 0.547 877 L N 0.288 121.484 121.223 -0.045 0.000 2.455 877 L HA 0.818 5.154 4.340 -0.006 0.000 0.264 877 L C -1.263 175.556 176.870 -0.085 0.000 0.968 877 L CA -0.820 53.977 54.840 -0.073 0.000 0.827 877 L CB 2.019 44.026 42.059 -0.088 0.000 1.317 877 L HN 0.213 nan 8.230 nan 0.000 0.407 878 A N 5.933 128.690 122.820 -0.104 0.000 2.414 878 A HA 0.954 5.270 4.320 -0.006 0.000 0.306 878 A C -0.890 176.626 177.584 -0.113 0.000 1.054 878 A CA -0.515 51.454 52.037 -0.113 0.000 0.724 878 A CB 1.659 20.587 19.000 -0.120 0.000 1.267 878 A HN 0.909 nan 8.150 nan 0.000 0.418 879 M N 0.138 119.681 119.600 -0.096 0.000 2.631 879 M HA 0.901 5.377 4.480 -0.006 0.000 0.288 879 M C -0.526 175.735 176.300 -0.065 0.000 1.260 879 M CA -0.527 54.721 55.300 -0.087 0.000 0.842 879 M CB 2.196 34.755 32.600 -0.068 0.000 1.743 879 M HN 0.613 nan 8.290 nan 0.000 0.461 880 T N -0.474 114.044 114.554 -0.060 0.000 2.889 880 T HA 0.835 5.182 4.350 -0.006 0.000 0.315 880 T C -1.222 173.461 174.700 -0.029 0.000 1.291 880 T CA 0.242 62.321 62.100 -0.035 0.000 1.028 880 T CB 1.982 70.831 68.868 -0.032 0.000 1.235 880 T HN 1.532 nan 8.240 nan 0.000 0.491 881 G N 2.562 111.354 108.800 -0.013 0.000 2.196 881 G HA2 0.243 4.199 3.960 -0.006 0.000 0.215 881 G HA3 0.243 4.199 3.960 -0.006 0.000 0.215 881 G C -1.152 173.735 174.900 -0.021 0.000 1.640 881 G CA -0.749 44.342 45.100 -0.015 0.000 0.946 881 G HN 0.818 nan 8.290 nan 0.000 0.710 882 E N 0.849 121.034 120.200 -0.026 0.000 2.360 882 E HA 0.436 4.782 4.350 -0.006 0.000 0.269 882 E C -0.401 176.147 176.600 -0.086 0.000 1.022 882 E CA -0.485 55.889 56.400 -0.045 0.000 0.887 882 E CB 1.690 31.371 29.700 -0.031 0.000 0.990 882 E HN 0.519 nan 8.360 nan 0.000 0.426 883 V N 4.646 124.481 119.914 -0.130 0.000 2.417 883 V HA 0.274 4.390 4.120 -0.006 0.000 0.291 883 V C -0.183 175.750 176.094 -0.269 0.000 1.024 883 V CA -0.303 61.848 62.300 -0.248 0.000 0.861 883 V CB 1.638 33.253 31.823 -0.347 0.000 0.985 883 V HN 0.835 nan 8.190 nan 0.000 0.436 884 S N 6.131 121.655 115.700 -0.293 0.000 2.632 884 S HA 0.383 4.849 4.470 -0.006 0.000 0.267 884 S C 0.984 175.408 174.600 -0.294 0.000 1.276 884 S CA -0.560 57.509 58.200 -0.219 0.000 0.998 884 S CB 1.110 64.220 63.200 -0.150 0.000 0.953 884 S HN 0.668 nan 8.310 nan 0.000 0.547 885 L N 0.785 121.933 121.223 -0.125 0.000 2.362 885 L HA -0.029 4.307 4.340 -0.006 0.000 0.219 885 L C 2.372 179.288 176.870 0.076 0.000 1.134 885 L CA 1.248 56.090 54.840 0.003 0.000 0.807 885 L CB -0.904 41.185 42.059 0.050 0.000 0.927 885 L HN 0.992 nan 8.230 nan 0.000 0.447 886 T N -4.274 110.274 114.554 -0.009 0.000 3.107 886 T HA 0.264 4.610 4.350 -0.006 0.000 0.249 886 T C 1.455 176.140 174.700 -0.024 0.000 1.096 886 T CA 0.366 62.508 62.100 0.069 0.000 1.012 886 T CB 0.527 69.436 68.868 0.068 0.000 0.977 886 T HN 0.416 nan 8.240 nan 0.000 0.527 887 G N 1.486 110.013 108.800 -0.456 0.000 2.179 887 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.260 887 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.260 887 G C 0.024 174.448 174.900 -0.793 0.000 0.977 887 G CA 0.135 44.691 45.100 -0.906 0.000 0.641 887 G HN 0.708 nan 8.290 nan 0.000 0.533 888 K N 0.722 120.882 120.400 -0.399 0.000 2.451 888 K HA 0.290 4.606 4.320 -0.006 0.000 0.280 888 K C 0.659 177.133 176.600 -0.210 0.000 1.020 888 K CA -0.488 55.669 56.287 -0.217 0.000 1.008 888 K CB 0.116 32.564 32.500 -0.086 0.000 0.917 888 K HN 0.094 nan 8.250 nan 0.000 0.478 889 I N 6.131 126.621 120.570 -0.133 0.000 2.379 889 I HA 0.063 4.229 4.170 -0.006 0.000 0.290 889 I C 0.024 176.117 176.117 -0.041 0.000 1.063 889 I CA -0.451 60.802 61.300 -0.078 0.000 1.351 889 I CB 0.055 38.033 38.000 -0.037 0.000 1.410 889 I HN 0.357 nan 8.210 nan 0.000 0.505 890 L N 9.188 130.384 121.223 -0.044 0.000 2.360 890 L HA 0.568 4.904 4.340 -0.006 0.000 0.271 890 L C -1.990 174.876 176.870 -0.007 0.000 1.057 890 L CA -2.450 52.377 54.840 -0.022 0.000 0.803 890 L CB 0.646 42.688 42.059 -0.028 0.000 1.207 890 L HN 0.325 nan 8.230 nan 0.000 0.445 891 P HA 0.277 nan 4.420 nan 0.000 0.278 891 P C -0.698 176.610 177.300 0.013 0.000 1.238 891 P CA -0.174 62.932 63.100 0.011 0.000 0.794 891 P CB 1.536 33.244 31.700 0.013 0.000 0.955 892 V N -0.093 119.827 119.914 0.010 0.000 3.158 892 V HA 0.945 5.062 4.120 -0.006 0.000 0.315 892 V C 0.194 176.279 176.094 -0.014 0.000 1.148 892 V CA -0.735 61.578 62.300 0.023 0.000 1.042 892 V CB 1.367 33.207 31.823 0.028 0.000 1.101 892 V HN 0.670 nan 8.190 nan 0.000 0.448 893 G N -0.846 107.948 108.800 -0.010 0.000 2.557 893 G HA2 0.581 4.537 3.960 -0.006 0.000 0.302 893 G HA3 0.581 4.537 3.960 -0.006 0.000 0.302 893 G C 0.768 175.346 174.900 -0.536 0.000 1.311 893 G CA -0.457 44.505 45.100 -0.230 0.000 1.030 893 G HN 2.416 nan 8.290 nan 0.000 0.509 894 G N -1.095 107.010 108.800 -1.158 0.000 2.295 894 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.287 894 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.287 894 G C 0.904 175.471 174.900 -0.555 0.000 1.055 894 G CA 0.307 44.597 45.100 -1.351 0.000 0.922 894 G HN 0.390 nan 8.290 nan 0.000 0.503 895 I N 0.399 120.758 120.570 -0.351 0.000 2.110 895 I HA -0.093 4.073 4.170 -0.006 0.000 0.236 895 I C 2.672 178.723 176.117 -0.111 0.000 1.068 895 I CA 2.177 63.388 61.300 -0.149 0.000 1.333 895 I CB -1.218 36.749 38.000 -0.055 0.000 1.054 895 I HN 0.513 nan 8.210 nan 0.000 0.402 896 K N 1.185 121.504 120.400 -0.134 0.000 2.030 896 K HA -0.300 4.017 4.320 -0.006 0.000 0.222 896 K C 1.963 178.508 176.600 -0.091 0.000 1.056 896 K CA 2.641 58.863 56.287 -0.110 0.000 0.957 896 K CB -0.126 32.308 32.500 -0.111 0.000 0.727 896 K HN 0.194 nan 8.250 nan 0.000 0.452 897 E N 0.425 120.550 120.200 -0.126 0.000 2.085 897 E HA -0.172 4.174 4.350 -0.006 0.000 0.194 897 E C 1.957 178.539 176.600 -0.030 0.000 0.994 897 E CA 1.728 58.094 56.400 -0.057 0.000 0.801 897 E CB 0.012 29.693 29.700 -0.031 0.000 0.743 897 E HN 0.343 nan 8.360 nan 0.000 0.453 898 K N -0.310 120.055 120.400 -0.059 0.000 2.097 898 K HA -0.056 4.260 4.320 -0.006 0.000 0.206 898 K C 2.071 178.661 176.600 -0.017 0.000 1.049 898 K CA 1.500 57.770 56.287 -0.027 0.000 0.933 898 K CB -0.097 32.380 32.500 -0.038 0.000 0.717 898 K HN 0.092 nan 8.250 nan 0.000 0.442 899 T N 1.425 115.978 114.554 -0.001 0.000 2.951 899 T HA 0.021 4.367 4.350 -0.006 0.000 0.268 899 T C 1.832 176.529 174.700 -0.006 0.000 1.073 899 T CA 0.703 62.825 62.100 0.037 0.000 1.134 899 T CB -0.004 68.923 68.868 0.099 0.000 0.884 899 T HN 0.125 nan 8.240 nan 0.000 0.479 900 I N 1.247 121.806 120.570 -0.018 0.000 2.233 900 I HA -0.087 4.079 4.170 -0.006 0.000 0.243 900 I C 2.958 179.068 176.117 -0.011 0.000 1.093 900 I CA 0.901 62.192 61.300 -0.015 0.000 1.380 900 I CB -0.497 37.500 38.000 -0.005 0.000 1.067 900 I HN 0.175 nan 8.210 nan 0.000 0.413 901 A N 1.069 123.884 122.820 -0.008 0.000 1.908 901 A HA -0.225 4.091 4.320 -0.006 0.000 0.218 901 A C 2.568 180.134 177.584 -0.031 0.000 1.181 901 A CA 2.002 54.032 52.037 -0.012 0.000 0.627 901 A CB -0.879 18.117 19.000 -0.006 0.000 0.818 901 A HN 0.440 nan 8.150 nan 0.000 0.445 902 A N -0.176 122.621 122.820 -0.038 0.000 1.869 902 A HA -0.252 4.064 4.320 -0.006 0.000 0.218 902 A C 2.132 179.691 177.584 -0.043 0.000 1.203 902 A CA 2.140 54.146 52.037 -0.050 0.000 0.638 902 A CB -0.505 18.466 19.000 -0.049 0.000 0.831 902 A HN 0.375 nan 8.150 nan 0.000 0.450 903 K N -0.759 119.619 120.400 -0.038 0.000 2.063 903 K HA -0.143 4.174 4.320 -0.006 0.000 0.208 903 K C 2.149 178.731 176.600 -0.029 0.000 1.048 903 K CA 1.621 57.882 56.287 -0.043 0.000 0.928 903 K CB -0.405 32.060 32.500 -0.057 0.000 0.713 903 K HN 0.497 nan 8.250 nan 0.000 0.442 904 R N 0.410 120.899 120.500 -0.019 0.000 2.103 904 R HA -0.123 4.213 4.340 -0.006 0.000 0.242 904 R C 1.653 177.950 176.300 -0.005 0.000 1.142 904 R CA 1.786 57.882 56.100 -0.006 0.000 0.960 904 R CB -0.229 30.070 30.300 -0.001 0.000 0.858 904 R HN 0.186 nan 8.270 nan 0.000 0.439 905 A N -0.663 122.148 122.820 -0.015 0.000 2.370 905 A HA 0.296 4.612 4.320 -0.006 0.000 0.238 905 A C 0.900 178.480 177.584 -0.007 0.000 1.289 905 A CA 0.405 52.437 52.037 -0.008 0.000 0.885 905 A CB -0.230 18.754 19.000 -0.028 0.000 0.961 905 A HN 0.484 nan 8.150 nan 0.000 0.499 906 G N -0.428 108.363 108.800 -0.015 0.000 2.305 906 G HA2 -0.115 3.842 3.960 -0.006 0.000 0.287 906 G HA3 -0.115 3.842 3.960 -0.006 0.000 0.287 906 G C 0.327 175.213 174.900 -0.022 0.000 1.036 906 G CA 0.541 45.632 45.100 -0.017 0.000 0.887 906 G HN 1.685 nan 8.290 nan 0.000 0.505 907 V N -0.491 119.402 119.914 -0.036 0.000 2.567 907 V HA 0.802 4.919 4.120 -0.006 0.000 0.289 907 V C 1.116 177.178 176.094 -0.053 0.000 1.049 907 V CA 0.928 63.201 62.300 -0.045 0.000 0.969 907 V CB 1.586 33.373 31.823 -0.060 0.000 0.995 907 V HN 0.592 nan 8.190 nan 0.000 0.471 908 T N 2.833 117.354 114.554 -0.056 0.000 3.018 908 T HA 0.175 4.522 4.350 -0.006 0.000 0.246 908 T C 0.572 175.220 174.700 -0.086 0.000 1.026 908 T CA 0.573 62.636 62.100 -0.062 0.000 1.081 908 T CB 0.030 68.868 68.868 -0.049 0.000 0.970 908 T HN 0.726 nan 8.240 nan 0.000 0.475 909 C N 1.965 121.209 119.300 -0.094 0.000 2.319 909 C HA 0.807 5.264 4.460 -0.006 0.000 0.323 909 C C -0.513 174.387 174.990 -0.148 0.000 1.277 909 C CA -1.291 57.650 59.018 -0.128 0.000 1.517 909 C CB -0.902 26.790 27.740 -0.080 0.000 2.206 909 C HN 0.642 nan 8.230 nan 0.000 0.486 910 I N 6.324 126.758 120.570 -0.226 0.000 2.465 910 I HA 0.583 4.749 4.170 -0.006 0.000 0.291 910 I C -1.034 174.888 176.117 -0.324 0.000 1.014 910 I CA -0.427 60.719 61.300 -0.256 0.000 1.093 910 I CB 1.876 39.709 38.000 -0.278 0.000 1.267 910 I HN 0.421 nan 8.210 nan 0.000 0.431 911 V N 8.238 128.005 119.914 -0.244 0.000 2.328 911 V HA 0.442 4.558 4.120 -0.006 0.000 0.278 911 V C -0.069 175.880 176.094 -0.242 0.000 1.021 911 V CA -0.350 61.818 62.300 -0.220 0.000 0.838 911 V CB 1.304 33.045 31.823 -0.136 0.000 0.999 911 V HN 0.519 nan 8.190 nan 0.000 0.447 912 L N 6.680 127.707 121.223 -0.326 0.000 2.333 912 L HA 0.610 4.947 4.340 -0.006 0.000 0.269 912 L C -2.512 174.324 176.870 -0.057 0.000 1.010 912 L CA -2.292 52.414 54.840 -0.224 0.000 0.818 912 L CB 2.419 44.280 42.059 -0.331 0.000 1.306 912 L HN 0.355 nan 8.230 nan 0.000 0.430 913 P HA 0.019 nan 4.420 nan 0.000 0.268 913 P C 0.041 177.439 177.300 0.164 0.000 1.205 913 P CA -0.001 63.134 63.100 0.059 0.000 0.771 913 P CB 0.884 32.603 31.700 0.031 0.000 0.858 914 A N 3.449 126.360 122.820 0.151 0.000 1.972 914 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 914 A C 1.734 179.346 177.584 0.047 0.000 1.169 914 A CA 1.493 53.617 52.037 0.145 0.000 0.635 914 A CB -0.964 18.097 19.000 0.102 0.000 0.810 914 A HN 0.613 nan 8.150 nan 0.000 0.446 915 E N -0.544 119.682 120.200 0.043 0.000 2.478 915 E HA -0.075 4.272 4.350 -0.006 0.000 0.198 915 E C 0.588 177.202 176.600 0.024 0.000 1.046 915 E CA 0.493 56.904 56.400 0.018 0.000 0.870 915 E CB -0.172 29.537 29.700 0.016 0.000 0.818 915 E HN 0.726 nan 8.360 nan 0.000 0.527 916 N N 0.488 119.223 118.700 0.059 0.000 2.268 916 N HA -0.004 4.732 4.740 -0.006 0.000 0.204 916 N C 1.291 176.869 175.510 0.114 0.000 1.124 916 N CA -0.113 52.982 53.050 0.076 0.000 0.838 916 N CB 0.350 38.885 38.487 0.080 0.000 0.994 916 N HN -0.000 nan 8.380 nan 0.000 0.489 917 K N 1.761 122.156 120.400 -0.009 0.000 2.026 917 K HA -0.183 4.133 4.320 -0.006 0.000 0.208 917 K C 1.941 178.568 176.600 0.045 0.000 1.048 917 K CA 1.256 57.426 56.287 -0.194 0.000 0.929 917 K CB 0.102 32.269 32.500 -0.556 0.000 0.713 917 K HN 0.007 nan 8.250 nan 0.000 0.439 918 K N 0.723 121.145 120.400 0.036 0.000 2.063 918 K HA -0.193 4.123 4.320 -0.006 0.000 0.208 918 K C 1.476 178.126 176.600 0.083 0.000 1.048 918 K CA 2.176 58.504 56.287 0.068 0.000 0.928 918 K CB -0.092 32.423 32.500 0.025 0.000 0.713 918 K HN 0.237 nan 8.250 nan 0.000 0.442 919 D N -0.146 120.294 120.400 0.067 0.000 2.149 919 D HA -0.190 4.447 4.640 -0.006 0.000 0.198 919 D C 1.769 178.109 176.300 0.068 0.000 0.990 919 D CA 1.126 55.153 54.000 0.045 0.000 0.839 919 D CB -0.160 40.655 40.800 0.025 0.000 0.948 919 D HN 0.240 nan 8.370 nan 0.000 0.460 920 F N 0.592 120.516 119.950 -0.043 0.000 2.128 920 F HA -0.162 4.360 4.527 -0.009 0.000 0.295 920 F C 1.845 177.536 175.800 -0.182 0.000 1.100 920 F CA 1.073 58.993 58.000 -0.132 0.000 1.260 920 F CB -0.371 38.557 39.000 -0.120 0.000 1.009 920 F HN -0.138 nan 8.300 nan 0.000 0.476 921 Y N 0.124 120.467 120.300 0.072 0.000 2.529 921 Y HA -0.007 4.545 4.550 0.003 0.000 0.290 921 Y C 1.709 177.569 175.900 -0.066 0.000 1.177 921 Y CA 0.428 58.506 58.100 -0.036 0.000 1.305 921 Y CB -0.719 37.761 38.460 0.033 0.000 1.047 921 Y HN 0.043 nan 8.280 nan 0.000 0.522 922 D N -0.123 120.314 120.400 0.060 0.000 2.363 922 D HA 0.019 4.656 4.640 -0.006 0.000 0.220 922 D C 0.409 176.683 176.300 -0.043 0.000 0.994 922 D CA 0.546 54.553 54.000 0.011 0.000 0.890 922 D CB 0.072 40.875 40.800 0.005 0.000 0.906 922 D HN 0.234 nan 8.370 nan 0.000 0.530 923 L N 0.578 121.730 121.223 -0.118 0.000 2.439 923 L HA 0.340 4.676 4.340 -0.006 0.000 0.261 923 L C 0.794 177.605 176.870 -0.098 0.000 1.153 923 L CA -1.058 53.699 54.840 -0.139 0.000 0.808 923 L CB 0.610 42.516 42.059 -0.254 0.000 1.126 923 L HN -0.117 nan 8.230 nan 0.000 0.460 924 A N 1.627 124.415 122.820 -0.054 0.000 2.598 924 A HA 0.117 4.433 4.320 -0.006 0.000 0.239 924 A C 1.333 178.916 177.584 -0.003 0.000 1.032 924 A CA 0.580 52.615 52.037 -0.003 0.000 0.760 924 A CB 0.037 19.063 19.000 0.044 0.000 0.946 924 A HN 0.983 nan 8.150 nan 0.000 0.512 925 A N 2.743 125.581 122.820 0.030 0.000 1.986 925 A HA -0.119 4.198 4.320 -0.006 0.000 0.220 925 A C 1.777 179.395 177.584 0.058 0.000 1.171 925 A CA 2.024 54.082 52.037 0.035 0.000 0.640 925 A CB -0.627 18.405 19.000 0.054 0.000 0.811 925 A HN 1.264 nan 8.150 nan 0.000 0.451 926 F N 0.646 120.567 119.950 -0.048 0.000 2.126 926 F HA -0.177 4.345 4.527 -0.007 0.000 0.299 926 F C 1.932 177.698 175.800 -0.056 0.000 1.096 926 F CA 1.646 59.621 58.000 -0.042 0.000 1.255 926 F CB -0.223 38.756 39.000 -0.036 0.000 0.997 926 F HN 0.217 nan 8.300 nan 0.000 0.479 927 I N -0.974 119.571 120.570 -0.043 0.000 2.163 927 I HA -0.286 3.881 4.170 -0.006 0.000 0.240 927 I C 2.186 178.166 176.117 -0.229 0.000 1.081 927 I CA 1.809 63.011 61.300 -0.162 0.000 1.353 927 I CB -0.952 36.982 38.000 -0.110 0.000 1.054 927 I HN 0.027 nan 8.210 nan 0.000 0.407 928 T N -0.260 114.150 114.554 -0.239 0.000 2.985 928 T HA -0.058 4.288 4.350 -0.006 0.000 0.266 928 T C 0.902 175.532 174.700 -0.116 0.000 1.076 928 T CA 0.295 62.223 62.100 -0.286 0.000 1.135 928 T CB -0.187 68.406 68.868 -0.457 0.000 0.890 928 T HN 0.217 nan 8.240 nan 0.000 0.480 929 E N 0.787 120.923 120.200 -0.106 0.000 2.414 929 E HA 0.182 4.528 4.350 -0.006 0.000 0.263 929 E C 1.237 177.787 176.600 -0.083 0.000 1.000 929 E CA 0.739 57.102 56.400 -0.062 0.000 0.914 929 E CB 0.419 30.088 29.700 -0.053 0.000 0.948 929 E HN 0.466 nan 8.360 nan 0.000 0.444 930 G N 3.475 112.252 108.800 -0.038 0.000 2.184 930 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.264 930 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.264 930 G C 0.076 174.953 174.900 -0.039 0.000 0.975 930 G CA 0.359 45.433 45.100 -0.042 0.000 0.642 930 G HN 0.438 nan 8.290 nan 0.000 0.536 931 L N 1.600 122.812 121.223 -0.020 0.000 2.278 931 L HA 0.493 4.830 4.340 -0.006 0.000 0.287 931 L C 0.724 177.572 176.870 -0.036 0.000 1.072 931 L CA -0.456 54.376 54.840 -0.014 0.000 0.819 931 L CB 1.098 43.194 42.059 0.062 0.000 1.176 931 L HN 0.320 nan 8.230 nan 0.000 0.435 932 E N 3.419 123.557 120.200 -0.103 0.000 2.299 932 E HA 0.330 4.676 4.350 -0.006 0.000 0.272 932 E C -1.232 175.155 176.600 -0.356 0.000 1.043 932 E CA -0.261 56.020 56.400 -0.198 0.000 0.895 932 E CB 0.588 30.174 29.700 -0.189 0.000 1.011 932 E HN 0.435 nan 8.360 nan 0.000 0.432 933 V N 3.789 123.410 119.914 -0.487 0.000 2.604 933 V HA 0.382 4.498 4.120 -0.006 0.000 0.305 933 V C -0.829 174.723 176.094 -0.903 0.000 1.043 933 V CA -0.949 60.907 62.300 -0.739 0.000 0.888 933 V CB 1.613 32.919 31.823 -0.862 0.000 0.995 933 V HN 0.686 nan 8.190 nan 0.000 0.429 934 H N 3.254 121.962 119.070 -0.603 0.000 2.727 934 H HA 0.597 5.149 4.556 -0.007 0.000 0.330 934 H C -1.438 173.564 175.328 -0.543 0.000 0.986 934 H CA -0.333 55.456 56.048 -0.432 0.000 1.251 934 H CB 1.477 31.093 29.762 -0.244 0.000 1.493 934 H HN 0.582 nan 8.280 nan 0.000 0.515 935 F N 3.603 123.562 119.950 0.016 0.000 2.391 935 F HA 0.352 4.875 4.527 -0.007 0.000 0.359 935 F C 0.202 176.005 175.800 0.004 0.000 1.122 935 F CA -0.886 57.100 58.000 -0.023 0.000 1.120 935 F CB 0.941 39.936 39.000 -0.008 0.000 1.142 935 F HN 0.225 nan 8.300 nan 0.000 0.483 936 V N 0.206 120.197 119.914 0.128 0.000 2.864 936 V HA 0.600 4.716 4.120 -0.006 0.000 0.314 936 V C -0.045 176.092 176.094 0.072 0.000 1.073 936 V CA -0.723 61.619 62.300 0.070 0.000 0.956 936 V CB 2.115 33.939 31.823 0.002 0.000 1.023 936 V HN 0.796 nan 8.190 nan 0.000 0.435 937 E N 0.151 120.399 120.200 0.081 0.000 2.485 937 E HA 0.225 4.571 4.350 -0.006 0.000 0.213 937 E C -0.470 176.191 176.600 0.102 0.000 0.923 937 E CA 0.134 56.584 56.400 0.083 0.000 1.054 937 E CB 0.772 30.527 29.700 0.092 0.000 1.077 937 E HN 0.909 nan 8.360 nan 0.000 0.509 938 H N -1.457 117.628 119.070 0.026 0.000 2.894 938 H HA 0.090 4.642 4.556 -0.007 0.000 0.367 938 H C -0.114 175.245 175.328 0.051 0.000 1.144 938 H CA -0.712 55.366 56.048 0.049 0.000 1.180 938 H CB 1.006 30.815 29.762 0.080 0.000 1.758 938 H HN -0.107 nan 8.280 nan 0.000 0.541 939 Y N 3.976 124.138 120.300 -0.230 0.000 2.241 939 Y HA -0.279 4.268 4.550 -0.005 0.000 0.286 939 Y C 2.472 178.472 175.900 0.167 0.000 1.166 939 Y CA 2.386 60.456 58.100 -0.051 0.000 1.203 939 Y CB 0.016 38.395 38.460 -0.134 0.000 0.977 939 Y HN 0.732 nan 8.280 nan 0.000 0.529 940 R N 0.509 121.248 120.500 0.398 0.000 2.152 940 R HA -0.158 4.179 4.340 -0.006 0.000 0.232 940 R C 1.788 178.164 176.300 0.127 0.000 1.117 940 R CA 1.915 58.201 56.100 0.311 0.000 0.981 940 R CB -0.447 30.118 30.300 0.442 0.000 0.870 940 R HN 0.446 nan 8.270 nan 0.000 0.451 941 E N 0.643 120.882 120.200 0.064 0.000 2.077 941 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 941 E C 1.984 178.502 176.600 -0.137 0.000 0.989 941 E CA 1.639 58.025 56.400 -0.024 0.000 0.800 941 E CB -0.142 29.554 29.700 -0.006 0.000 0.746 941 E HN 0.434 nan 8.360 nan 0.000 0.452 942 I N 0.394 120.802 120.570 -0.270 0.000 2.226 942 I HA -0.247 3.919 4.170 -0.006 0.000 0.245 942 I C 2.249 178.154 176.117 -0.353 0.000 1.100 942 I CA 0.956 62.033 61.300 -0.370 0.000 1.374 942 I CB -0.230 37.467 38.000 -0.504 0.000 1.057 942 I HN 0.092 nan 8.210 nan 0.000 0.413 943 F N 1.957 121.539 119.950 -0.614 0.000 2.120 943 F HA -0.327 4.196 4.527 -0.007 0.000 0.300 943 F C 2.160 177.938 175.800 -0.037 0.000 1.095 943 F CA 1.797 59.668 58.000 -0.215 0.000 1.249 943 F CB -0.064 38.903 39.000 -0.057 0.000 0.995 943 F HN 0.128 nan 8.300 nan 0.000 0.480 944 D N 0.255 120.650 120.400 -0.007 0.000 2.183 944 D HA -0.094 4.543 4.640 -0.006 0.000 0.203 944 D C 2.301 178.509 176.300 -0.152 0.000 0.969 944 D CA 1.204 55.169 54.000 -0.060 0.000 0.842 944 D CB -0.178 40.623 40.800 0.001 0.000 0.957 944 D HN 0.353 nan 8.370 nan 0.000 0.484 945 I N 0.999 121.444 120.570 -0.208 0.000 2.286 945 I HA -0.173 3.993 4.170 -0.006 0.000 0.245 945 I C 2.402 178.355 176.117 -0.274 0.000 1.104 945 I CA 0.891 62.044 61.300 -0.245 0.000 1.397 945 I CB -0.044 37.789 38.000 -0.279 0.000 1.072 945 I HN -0.099 nan 8.210 nan 0.000 0.417 946 A N 0.188 122.769 122.820 -0.399 0.000 1.968 946 A HA -0.007 4.309 4.320 -0.006 0.000 0.217 946 A C 0.837 177.918 177.584 -0.837 0.000 1.169 946 A CA 1.118 52.758 52.037 -0.661 0.000 0.638 946 A CB -0.323 18.147 19.000 -0.883 0.000 0.812 946 A HN 0.377 nan 8.150 nan 0.000 0.446 947 F N 0.466 120.251 119.950 -0.274 0.000 2.542 947 F HA 0.347 4.871 4.527 -0.006 0.000 0.323 947 F C -2.341 173.316 175.800 -0.238 0.000 1.411 947 F CA -3.215 54.614 58.000 -0.285 0.000 1.124 947 F CB 0.152 38.863 39.000 -0.482 0.000 1.331 947 F HN 0.011 nan 8.300 nan 0.000 0.560 948 P HA 0.000 nan 4.420 nan 0.000 0.216 948 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 948 P CB 0.000 31.671 31.700 -0.048 0.000 0.726