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_E DATA FIRST_RESID 758 DATA SEQUENCE DVTPPGVVMG LAWTAMGGST LFVETSLRRX XXXXXXXXXD GSLEVTGQLG DATA SEQUENCE EVMKESARIA YTFARAFLMQ HAPANDYLVT SHIHLHVPEG ATPKDGPSAG DATA SEQUENCE CTIVTALLSL AMGRPVRQNL AMTGEVSLTG KILPVGGIKE KTIAAKRAGV DATA SEQUENCE TCIVLPAENK KDFYDLAAFI TEGLEVHFVE HYREIFDIAF P 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 758 D HA 0.000 nan 4.640 nan 0.000 0.175 758 D C 0.000 176.312 176.300 0.020 0.000 2.045 758 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 758 D CB 0.000 40.810 40.800 0.018 0.000 0.688 759 V N 2.418 122.339 119.914 0.010 0.000 2.427 759 V HA 0.424 4.553 4.120 0.015 0.000 0.268 759 V C 0.697 176.809 176.094 0.031 0.000 1.046 759 V CA 0.322 62.638 62.300 0.026 0.000 0.970 759 V CB 0.807 32.641 31.823 0.017 0.000 1.001 759 V HN 0.511 nan 8.190 nan 0.000 0.476 760 T N 7.915 122.513 114.554 0.073 0.000 2.792 760 T HA 0.198 4.557 4.350 0.015 0.000 0.286 760 T C -1.900 172.837 174.700 0.061 0.000 0.970 760 T CA -0.796 61.360 62.100 0.093 0.000 1.187 760 T CB 0.585 69.544 68.868 0.152 0.000 0.915 760 T HN 0.686 nan 8.240 nan 0.000 0.529 761 P HA 0.382 nan 4.420 nan 0.000 0.278 761 P C -2.770 174.565 177.300 0.058 0.000 1.258 761 P CA -2.281 60.842 63.100 0.039 0.000 0.811 761 P CB -0.246 31.468 31.700 0.023 0.000 1.063 762 P HA 0.037 nan 4.420 nan 0.000 0.262 762 P C 0.990 178.331 177.300 0.068 0.000 1.182 762 P CA 1.573 64.707 63.100 0.056 0.000 0.761 762 P CB -0.353 31.356 31.700 0.015 0.000 0.795 763 G N 1.155 110.012 108.800 0.096 0.000 2.141 763 G HA2 -0.166 3.803 3.960 0.015 0.000 0.242 763 G HA3 -0.166 3.803 3.960 0.015 0.000 0.242 763 G C -0.189 174.779 174.900 0.113 0.000 0.982 763 G CA -0.282 44.880 45.100 0.103 0.000 0.662 763 G HN 0.526 nan 8.290 nan 0.000 0.527 764 V N 0.733 120.722 119.914 0.126 0.000 2.444 764 V HA 0.692 4.821 4.120 0.015 0.000 0.294 764 V C 0.047 176.239 176.094 0.164 0.000 1.022 764 V CA -0.690 61.709 62.300 0.164 0.000 0.850 764 V CB 1.923 33.852 31.823 0.175 0.000 0.992 764 V HN 0.412 nan 8.190 nan 0.000 0.426 765 V N 5.240 125.234 119.914 0.133 0.000 2.735 765 V HA 0.513 4.643 4.120 0.015 0.000 0.310 765 V C -0.097 175.965 176.094 -0.052 0.000 1.061 765 V CA -0.708 61.615 62.300 0.038 0.000 0.913 765 V CB 2.076 33.901 31.823 0.004 0.000 1.005 765 V HN 0.909 nan 8.190 nan 0.000 0.428 766 M N 3.133 122.608 119.600 -0.208 0.000 2.146 766 M HA 0.645 5.135 4.480 0.015 0.000 0.357 766 M C 0.253 176.402 176.300 -0.250 0.000 1.261 766 M CA 0.094 55.125 55.300 -0.447 0.000 1.106 766 M CB 0.646 32.888 32.600 -0.596 0.000 1.612 766 M HN 0.888 nan 8.290 nan 0.000 0.470 767 G N 4.951 113.621 108.800 -0.217 0.000 2.453 767 G HA2 0.617 4.586 3.960 0.015 0.000 0.323 767 G HA3 0.617 4.586 3.960 0.015 0.000 0.323 767 G C -1.446 173.384 174.900 -0.117 0.000 1.198 767 G CA -0.728 44.294 45.100 -0.130 0.000 0.959 767 G HN 0.554 nan 8.290 nan 0.000 0.482 768 L N 0.924 122.100 121.223 -0.078 0.000 2.307 768 L HA 0.760 5.109 4.340 0.015 0.000 0.282 768 L C 0.564 177.432 176.870 -0.003 0.000 1.051 768 L CA -1.013 53.798 54.840 -0.049 0.000 0.804 768 L CB 0.943 42.971 42.059 -0.050 0.000 1.197 768 L HN 0.686 nan 8.230 nan 0.000 0.431 769 A N 2.786 125.624 122.820 0.029 0.000 2.401 769 A HA 0.614 4.944 4.320 0.015 0.000 0.310 769 A C -1.808 175.879 177.584 0.171 0.000 1.075 769 A CA -0.516 51.570 52.037 0.081 0.000 0.746 769 A CB 1.228 20.255 19.000 0.046 0.000 1.277 769 A HN 0.649 nan 8.150 nan 0.000 0.425 770 W N 3.182 124.471 121.300 -0.018 0.000 2.291 770 W HA 0.553 5.214 4.660 0.002 0.000 0.312 770 W C 0.039 176.552 176.519 -0.009 0.000 1.061 770 W CA -0.409 56.929 57.345 -0.011 0.000 1.296 770 W CB 0.978 30.434 29.460 -0.007 0.000 1.223 770 W HN 0.860 nan 8.180 nan 0.000 0.421 771 T N 2.091 116.715 114.554 0.118 0.000 2.940 771 T HA 0.632 4.991 4.350 0.015 0.000 0.288 771 T C 0.965 175.592 174.700 -0.122 0.000 1.033 771 T CA -0.195 61.880 62.100 -0.042 0.000 1.033 771 T CB 1.836 70.713 68.868 0.016 0.000 1.079 771 T HN 0.528 nan 8.240 nan 0.000 0.496 772 A N 1.426 124.149 122.820 -0.162 0.000 2.070 772 A HA 0.064 4.393 4.320 0.015 0.000 0.220 772 A C 2.117 179.661 177.584 -0.067 0.000 1.159 772 A CA 1.160 53.088 52.037 -0.181 0.000 0.656 772 A CB -0.851 18.057 19.000 -0.152 0.000 0.800 772 A HN 0.872 nan 8.150 nan 0.000 0.453 773 M N -2.173 117.416 119.600 -0.018 0.000 2.465 773 M HA 0.264 4.753 4.480 0.015 0.000 0.249 773 M C 1.126 177.462 176.300 0.060 0.000 1.130 773 M CA 0.744 56.056 55.300 0.020 0.000 1.067 773 M CB 0.765 33.373 32.600 0.013 0.000 1.394 773 M HN 0.517 nan 8.290 nan 0.000 0.483 774 G N -0.711 108.144 108.800 0.091 0.000 2.586 774 G HA2 0.419 4.388 3.960 0.015 0.000 0.105 774 G HA3 0.419 4.388 3.960 0.015 0.000 0.105 774 G C -1.229 173.793 174.900 0.205 0.000 1.129 774 G CA -0.177 45.009 45.100 0.143 0.000 1.127 774 G HN 0.219 nan 8.290 nan 0.000 0.532 775 G N -0.257 108.626 108.800 0.138 0.000 2.513 775 G HA2 0.658 4.627 3.960 0.015 0.000 0.317 775 G HA3 0.658 4.627 3.960 0.015 0.000 0.317 775 G C -0.849 174.097 174.900 0.077 0.000 1.277 775 G CA 0.666 45.840 45.100 0.123 0.000 0.955 775 G HN 1.270 nan 8.290 nan 0.000 0.484 776 S N 0.230 115.970 115.700 0.068 0.000 2.570 776 S HA 0.774 5.253 4.470 0.015 0.000 0.286 776 S C -0.489 174.116 174.600 0.008 0.000 1.099 776 S CA -0.496 57.727 58.200 0.038 0.000 0.913 776 S CB 2.100 65.324 63.200 0.040 0.000 1.085 776 S HN 0.505 nan 8.310 nan 0.000 0.480 777 T N 3.586 118.134 114.554 -0.010 0.000 2.767 777 T HA 0.642 5.001 4.350 0.015 0.000 0.284 777 T C -1.034 173.628 174.700 -0.064 0.000 0.973 777 T CA -0.301 61.757 62.100 -0.071 0.000 0.996 777 T CB 0.199 69.010 68.868 -0.096 0.000 0.927 777 T HN 0.504 nan 8.240 nan 0.000 0.456 778 L N 3.509 124.663 121.223 -0.114 0.000 2.438 778 L HA 0.530 4.879 4.340 0.015 0.000 0.270 778 L C -0.920 175.892 176.870 -0.097 0.000 0.972 778 L CA -0.917 53.901 54.840 -0.037 0.000 0.831 778 L CB 1.839 43.898 42.059 0.001 0.000 1.273 778 L HN 0.572 nan 8.230 nan 0.000 0.405 779 F N 2.655 122.618 119.950 0.021 0.000 2.466 779 F HA 0.239 4.776 4.527 0.016 0.000 0.363 779 F C 0.525 176.342 175.800 0.028 0.000 1.109 779 F CA -0.251 57.765 58.000 0.026 0.000 1.161 779 F CB 0.956 39.979 39.000 0.038 0.000 1.117 779 F HN 0.074 nan 8.300 nan 0.000 0.539 780 V N 3.879 123.863 119.914 0.118 0.000 2.649 780 V HA 0.170 4.300 4.120 0.015 0.000 0.292 780 V C 0.007 176.176 176.094 0.125 0.000 1.055 780 V CA -0.463 61.883 62.300 0.077 0.000 1.023 780 V CB 1.291 33.127 31.823 0.022 0.000 0.992 780 V HN 0.663 nan 8.190 nan 0.000 0.480 781 E N 1.952 122.214 120.200 0.104 0.000 2.265 781 E HA 0.382 4.741 4.350 0.015 0.000 0.262 781 E C -0.807 175.828 176.600 0.058 0.000 0.889 781 E CA -0.440 56.026 56.400 0.109 0.000 0.789 781 E CB 1.849 31.635 29.700 0.142 0.000 1.221 781 E HN 0.865 nan 8.360 nan 0.000 0.414 782 T N 0.255 114.853 114.554 0.073 0.000 2.795 782 T HA 0.629 4.989 4.350 0.015 0.000 0.282 782 T C -0.067 174.698 174.700 0.107 0.000 0.980 782 T CA -0.707 61.438 62.100 0.075 0.000 1.012 782 T CB 1.353 70.278 68.868 0.095 0.000 0.936 782 T HN 0.266 nan 8.240 nan 0.000 0.457 783 S N 3.269 119.046 115.700 0.129 0.000 2.569 783 S HA 0.624 5.103 4.470 0.015 0.000 0.280 783 S C -0.591 174.107 174.600 0.163 0.000 1.111 783 S CA -1.121 57.168 58.200 0.147 0.000 0.887 783 S CB 1.164 64.447 63.200 0.139 0.000 1.095 783 S HN 0.665 nan 8.310 nan 0.000 0.476 784 L N 2.362 123.684 121.223 0.165 0.000 2.543 784 L HA 0.311 4.661 4.340 0.015 0.000 0.285 784 L C 0.771 177.702 176.870 0.102 0.000 1.236 784 L CA 1.044 55.964 54.840 0.133 0.000 0.871 784 L CB 0.010 42.148 42.059 0.132 0.000 1.121 784 L HN 0.844 nan 8.230 nan 0.000 0.501 785 R N 5.003 125.555 120.500 0.086 0.000 2.670 785 R HA 0.540 4.889 4.340 0.015 0.000 0.289 785 R C -0.461 175.853 176.300 0.023 0.000 0.965 785 R CA -0.340 55.789 56.100 0.048 0.000 0.899 785 R CB 1.278 31.607 30.300 0.049 0.000 1.173 785 R HN 0.840 nan 8.270 nan 0.000 0.456 798 G N 1.064 109.750 108.800 -0.190 0.000 2.504 798 G HA2 0.700 4.669 3.960 0.015 0.000 0.257 798 G HA3 0.700 4.669 3.960 0.015 0.000 0.257 798 G C -0.271 174.502 174.900 -0.212 0.000 1.451 798 G CA -0.159 44.702 45.100 -0.397 0.000 1.059 798 G HN 1.393 nan 8.290 nan 0.000 0.550 799 S N -2.232 113.404 115.700 -0.107 0.000 2.552 799 S HA 0.518 4.997 4.470 0.015 0.000 0.272 799 S C -1.671 172.898 174.600 -0.052 0.000 1.150 799 S CA -0.734 57.511 58.200 0.075 0.000 0.849 799 S CB 1.701 65.053 63.200 0.254 0.000 1.113 799 S HN 1.200 nan 8.310 nan 0.000 0.458 800 L N 1.861 122.966 121.223 -0.196 0.000 2.372 800 L HA 0.645 4.994 4.340 0.015 0.000 0.274 800 L C -0.449 176.325 176.870 -0.160 0.000 0.988 800 L CA -0.215 54.399 54.840 -0.376 0.000 0.833 800 L CB 1.471 42.924 42.059 -1.011 0.000 1.236 800 L HN 0.936 nan 8.230 nan 0.000 0.410 801 E N 4.846 125.023 120.200 -0.038 0.000 2.175 801 E HA 0.615 4.974 4.350 0.015 0.000 0.278 801 E C -1.543 175.103 176.600 0.077 0.000 0.969 801 E CA -0.876 55.546 56.400 0.037 0.000 0.796 801 E CB 1.989 31.737 29.700 0.081 0.000 1.104 801 E HN 0.401 nan 8.360 nan 0.000 0.395 802 V N 3.016 122.956 119.914 0.043 0.000 2.581 802 V HA 0.477 4.606 4.120 0.015 0.000 0.303 802 V C 0.312 176.455 176.094 0.083 0.000 1.041 802 V CA -0.342 61.961 62.300 0.005 0.000 0.907 802 V CB 1.434 33.239 31.823 -0.030 0.000 0.994 802 V HN 0.982 nan 8.190 nan 0.000 0.442 803 T N -0.795 113.813 114.554 0.090 0.000 2.864 803 T HA 0.771 5.131 4.350 0.015 0.000 0.289 803 T C 0.394 175.128 174.700 0.056 0.000 1.082 803 T CA -0.236 61.971 62.100 0.179 0.000 1.009 803 T CB 1.819 70.940 68.868 0.423 0.000 1.234 803 T HN 2.022 nan 8.240 nan 0.000 0.526 804 G N 0.541 109.382 108.800 0.069 0.000 2.288 804 G HA2 -0.162 3.808 3.960 0.015 0.000 0.205 804 G HA3 -0.162 3.808 3.960 0.015 0.000 0.205 804 G C -0.241 174.627 174.900 -0.053 0.000 1.071 804 G CA -0.045 45.006 45.100 -0.083 0.000 0.788 804 G HN 0.994 nan 8.290 nan 0.000 0.491 805 Q N -0.983 118.819 119.800 0.003 0.000 2.304 805 Q HA 0.581 4.931 4.340 0.015 0.000 0.301 805 Q C 0.150 176.142 176.000 -0.013 0.000 1.063 805 Q CA 0.562 56.365 55.803 -0.000 0.000 0.947 805 Q CB 0.442 29.191 28.738 0.017 0.000 1.201 805 Q HN 0.586 nan 8.270 nan 0.000 0.389 806 L N 2.121 123.334 121.223 -0.016 0.000 2.491 806 L HA 0.665 5.014 4.340 0.015 0.000 0.254 806 L C 0.150 177.012 176.870 -0.014 0.000 1.048 806 L CA -0.243 54.585 54.840 -0.020 0.000 0.855 806 L CB 1.920 43.962 42.059 -0.028 0.000 1.466 806 L HN 0.774 nan 8.230 nan 0.000 0.409 807 G N -0.183 108.607 108.800 -0.016 0.000 2.661 807 G HA2 0.066 4.035 3.960 0.015 0.000 0.272 807 G HA3 0.066 4.035 3.960 0.015 0.000 0.272 807 G C 0.452 175.348 174.900 -0.007 0.000 1.296 807 G CA 0.017 45.111 45.100 -0.011 0.000 0.998 807 G HN 0.802 nan 8.290 nan 0.000 0.553 808 E N -1.251 118.946 120.200 -0.004 0.000 2.160 808 E HA -0.148 4.211 4.350 0.015 0.000 0.195 808 E C 2.618 179.219 176.600 0.000 0.000 0.991 808 E CA 0.916 57.316 56.400 -0.000 0.000 0.810 808 E CB -0.107 29.594 29.700 0.002 0.000 0.742 808 E HN 0.208 nan 8.360 nan 0.000 0.466 809 V N 1.140 121.053 119.914 -0.002 0.000 2.283 809 V HA -0.260 3.869 4.120 0.015 0.000 0.243 809 V C 2.305 178.398 176.094 -0.002 0.000 1.039 809 V CA 1.861 64.161 62.300 -0.001 0.000 1.016 809 V CB -0.295 31.527 31.823 -0.002 0.000 0.650 809 V HN 0.303 nan 8.190 nan 0.000 0.449 810 M N 0.405 120.000 119.600 -0.007 0.000 2.213 810 M HA -0.185 4.304 4.480 0.015 0.000 0.263 810 M C 2.049 178.343 176.300 -0.010 0.000 1.062 810 M CA 2.017 57.311 55.300 -0.011 0.000 1.105 810 M CB -0.602 31.986 32.600 -0.019 0.000 1.385 810 M HN 0.209 nan 8.290 nan 0.000 0.417 811 K N -0.216 120.180 120.400 -0.007 0.000 2.009 811 K HA -0.195 4.135 4.320 0.015 0.000 0.210 811 K C 1.840 178.444 176.600 0.007 0.000 1.049 811 K CA 1.796 58.082 56.287 -0.002 0.000 0.929 811 K CB -0.183 32.318 32.500 0.002 0.000 0.714 811 K HN 0.317 nan 8.250 nan 0.000 0.440 812 E N 0.468 120.674 120.200 0.011 0.000 2.160 812 E HA -0.163 4.196 4.350 0.015 0.000 0.195 812 E C 2.038 178.649 176.600 0.019 0.000 0.991 812 E CA 0.908 57.319 56.400 0.018 0.000 0.810 812 E CB -0.341 29.369 29.700 0.015 0.000 0.742 812 E HN 0.282 nan 8.360 nan 0.000 0.466 813 S N 0.273 115.978 115.700 0.009 0.000 2.368 813 S HA -0.147 4.332 4.470 0.015 0.000 0.225 813 S C 2.016 176.623 174.600 0.013 0.000 1.030 813 S CA 1.255 59.457 58.200 0.004 0.000 0.999 813 S CB -0.073 63.125 63.200 -0.004 0.000 0.844 813 S HN 0.330 nan 8.310 nan 0.000 0.459 814 A N 1.940 124.766 122.820 0.010 0.000 1.851 814 A HA -0.143 4.186 4.320 0.015 0.000 0.216 814 A C 2.205 179.826 177.584 0.062 0.000 1.195 814 A CA 1.702 53.749 52.037 0.016 0.000 0.622 814 A CB -0.803 18.189 19.000 -0.013 0.000 0.831 814 A HN 0.613 nan 8.150 nan 0.000 0.444 815 R N -0.714 119.827 120.500 0.068 0.000 2.117 815 R HA -0.138 4.211 4.340 0.015 0.000 0.243 815 R C 2.032 178.410 176.300 0.130 0.000 1.143 815 R CA 1.724 57.896 56.100 0.121 0.000 0.968 815 R CB -0.550 29.804 30.300 0.090 0.000 0.863 815 R HN 0.618 nan 8.270 nan 0.000 0.444 816 I N 0.139 120.757 120.570 0.080 0.000 2.252 816 I HA -0.249 3.930 4.170 0.015 0.000 0.245 816 I C 2.569 178.744 176.117 0.097 0.000 1.102 816 I CA 1.168 62.508 61.300 0.067 0.000 1.385 816 I CB -0.370 37.643 38.000 0.021 0.000 1.064 816 I HN 0.215 nan 8.210 nan 0.000 0.414 817 A N 0.053 122.926 122.820 0.087 0.000 1.898 817 A HA -0.282 4.047 4.320 0.015 0.000 0.216 817 A C 2.303 179.986 177.584 0.165 0.000 1.181 817 A CA 1.363 53.461 52.037 0.101 0.000 0.620 817 A CB -1.138 17.886 19.000 0.040 0.000 0.819 817 A HN 0.524 nan 8.150 nan 0.000 0.442 818 Y N 0.879 121.193 120.300 0.023 0.000 2.165 818 Y HA -0.255 4.304 4.550 0.015 0.000 0.286 818 Y C 2.707 178.619 175.900 0.020 0.000 1.155 818 Y CA 2.082 60.193 58.100 0.018 0.000 1.164 818 Y CB -0.223 38.246 38.460 0.016 0.000 0.978 818 Y HN 0.335 nan 8.280 nan 0.000 0.513 819 T N 0.372 114.923 114.554 -0.005 0.000 2.777 819 T HA -0.221 4.139 4.350 0.015 0.000 0.266 819 T C 1.412 176.088 174.700 -0.040 0.000 1.040 819 T CA 1.570 63.615 62.100 -0.091 0.000 1.141 819 T CB -0.589 68.284 68.868 0.008 0.000 0.868 819 T HN 0.504 nan 8.240 nan 0.000 0.444 820 F N 1.646 121.549 119.950 -0.079 0.000 2.293 820 F HA 0.210 4.747 4.527 0.017 0.000 0.297 820 F C 2.292 178.054 175.800 -0.064 0.000 1.089 820 F CA 0.767 58.725 58.000 -0.069 0.000 1.377 820 F CB -0.233 38.703 39.000 -0.106 0.000 1.051 820 F HN 0.115 nan 8.300 nan 0.000 0.511 821 A N 0.678 123.351 122.820 -0.245 0.000 1.968 821 A HA -0.067 4.263 4.320 0.015 0.000 0.217 821 A C 2.160 179.627 177.584 -0.194 0.000 1.169 821 A CA 1.163 53.034 52.037 -0.277 0.000 0.638 821 A CB -0.513 18.433 19.000 -0.091 0.000 0.812 821 A HN 0.434 nan 8.150 nan 0.000 0.446 822 R N -0.108 120.259 120.500 -0.221 0.000 2.075 822 R HA 0.030 4.379 4.340 0.015 0.000 0.232 822 R C 2.442 178.636 176.300 -0.177 0.000 1.126 822 R CA 1.284 57.262 56.100 -0.203 0.000 0.963 822 R CB -0.505 29.611 30.300 -0.306 0.000 0.858 822 R HN 0.462 nan 8.270 nan 0.000 0.435 823 A N 0.640 123.335 122.820 -0.207 0.000 1.877 823 A HA -0.194 4.136 4.320 0.015 0.000 0.216 823 A C 2.017 179.476 177.584 -0.209 0.000 1.186 823 A CA 1.266 53.197 52.037 -0.177 0.000 0.620 823 A CB -0.672 18.252 19.000 -0.127 0.000 0.822 823 A HN 0.375 nan 8.150 nan 0.000 0.443 824 F N -0.093 119.547 119.950 -0.516 0.000 2.146 824 F HA -0.098 4.439 4.527 0.016 0.000 0.298 824 F C 1.818 177.449 175.800 -0.283 0.000 1.096 824 F CA 1.635 59.337 58.000 -0.496 0.000 1.275 824 F CB -0.232 38.227 39.000 -0.902 0.000 1.008 824 F HN 0.190 nan 8.300 nan 0.000 0.480 825 L N 0.202 121.407 121.223 -0.029 0.000 2.141 825 L HA -0.148 4.201 4.340 0.015 0.000 0.209 825 L C 2.445 179.275 176.870 -0.068 0.000 1.094 825 L CA 1.829 56.658 54.840 -0.019 0.000 0.763 825 L CB -0.757 41.327 42.059 0.041 0.000 0.908 825 L HN 0.384 nan 8.230 nan 0.000 0.437 826 M N -1.758 117.782 119.600 -0.099 0.000 2.117 826 M HA -0.227 4.262 4.480 0.015 0.000 0.262 826 M C 2.108 178.336 176.300 -0.119 0.000 1.065 826 M CA 1.639 56.884 55.300 -0.092 0.000 1.114 826 M CB -0.133 32.413 32.600 -0.091 0.000 1.361 826 M HN 0.274 nan 8.290 nan 0.000 0.408 827 Q N -0.820 118.873 119.800 -0.179 0.000 2.079 827 Q HA -0.226 4.123 4.340 0.015 0.000 0.200 827 Q C 1.944 177.813 176.000 -0.219 0.000 0.974 827 Q CA 2.215 57.894 55.803 -0.206 0.000 0.840 827 Q CB -0.537 28.041 28.738 -0.266 0.000 0.898 827 Q HN 0.806 nan 8.270 nan 0.000 0.430 828 H N -0.858 117.967 119.070 -0.408 0.000 2.399 828 H HA 0.286 4.852 4.556 0.016 0.000 0.300 828 H C -0.137 175.072 175.328 -0.198 0.000 1.048 828 H CA 0.998 56.821 56.048 -0.376 0.000 1.370 828 H CB 0.372 29.766 29.762 -0.613 0.000 1.428 828 H HN 0.096 nan 8.280 nan 0.000 0.534 829 A N 0.765 123.561 122.820 -0.040 0.000 2.978 829 A HA 0.337 4.667 4.320 0.015 0.000 0.341 829 A C -1.993 175.568 177.584 -0.039 0.000 1.105 829 A CA -1.425 50.591 52.037 -0.036 0.000 0.819 829 A CB 0.402 19.477 19.000 0.126 0.000 1.080 829 A HN 0.265 nan 8.150 nan 0.000 0.476 830 P HA -0.274 nan 4.420 nan 0.000 0.218 830 P C 1.543 178.824 177.300 -0.032 0.000 1.150 830 P CA 2.361 65.428 63.100 -0.056 0.000 0.841 830 P CB 0.362 32.024 31.700 -0.063 0.000 0.784 831 A N -2.199 120.606 122.820 -0.024 0.000 2.132 831 A HA -0.002 4.327 4.320 0.015 0.000 0.213 831 A C 1.229 178.818 177.584 0.008 0.000 1.154 831 A CA 0.228 52.258 52.037 -0.010 0.000 0.753 831 A CB -0.699 18.294 19.000 -0.012 0.000 0.826 831 A HN 0.130 nan 8.150 nan 0.000 0.469 832 N N 1.378 120.089 118.700 0.018 0.000 2.414 832 N HA 0.156 4.905 4.740 0.015 0.000 0.256 832 N C -0.694 174.851 175.510 0.057 0.000 1.029 832 N CA -0.068 53.010 53.050 0.047 0.000 0.948 832 N CB 1.133 39.654 38.487 0.056 0.000 1.102 832 N HN 0.326 nan 8.380 nan 0.000 0.496 833 D N 2.573 123.014 120.400 0.069 0.000 2.368 833 D HA -0.073 4.576 4.640 0.015 0.000 0.218 833 D C 1.198 177.537 176.300 0.065 0.000 1.112 833 D CA -0.217 53.811 54.000 0.046 0.000 0.834 833 D CB -0.550 40.259 40.800 0.016 0.000 0.953 833 D HN 0.526 nan 8.370 nan 0.000 0.505 834 Y N 0.949 121.248 120.300 -0.001 0.000 2.128 834 Y HA -0.162 4.397 4.550 0.015 0.000 0.284 834 Y C 1.683 177.593 175.900 0.017 0.000 1.154 834 Y CA 1.378 59.485 58.100 0.010 0.000 1.149 834 Y CB -0.032 38.441 38.460 0.021 0.000 0.976 834 Y HN -0.018 nan 8.280 nan 0.000 0.505 835 L N -1.040 120.296 121.223 0.189 0.000 2.201 835 L HA -0.120 4.229 4.340 0.015 0.000 0.212 835 L C 2.202 179.064 176.870 -0.013 0.000 1.105 835 L CA 1.067 55.977 54.840 0.115 0.000 0.775 835 L CB -0.823 41.297 42.059 0.102 0.000 0.913 835 L HN 0.162 nan 8.230 nan 0.000 0.440 836 V N -1.212 118.675 119.914 -0.045 0.000 3.235 836 V HA -0.087 4.043 4.120 0.015 0.000 0.259 836 V C 2.168 178.201 176.094 -0.100 0.000 1.133 836 V CA 1.519 63.773 62.300 -0.078 0.000 1.128 836 V CB -0.259 31.524 31.823 -0.066 0.000 0.757 836 V HN 0.638 nan 8.190 nan 0.000 0.469 837 T N -3.710 110.765 114.554 -0.131 0.000 3.042 837 T HA 0.121 4.480 4.350 0.015 0.000 0.245 837 T C 0.982 175.509 174.700 -0.289 0.000 1.029 837 T CA 0.238 62.233 62.100 -0.175 0.000 1.120 837 T CB 0.033 68.828 68.868 -0.122 0.000 0.917 837 T HN 0.329 nan 8.240 nan 0.000 0.467 838 S N 1.651 117.129 115.700 -0.371 0.000 2.584 838 S HA 0.302 4.781 4.470 0.015 0.000 0.273 838 S C -0.487 173.919 174.600 -0.324 0.000 1.311 838 S CA -0.691 57.268 58.200 -0.403 0.000 1.034 838 S CB 0.223 62.990 63.200 -0.722 0.000 0.939 838 S HN 0.401 nan 8.310 nan 0.000 0.513 839 H N 1.875 120.892 119.070 -0.087 0.000 2.723 839 H HA 0.381 4.946 4.556 0.015 0.000 0.294 839 H C -0.358 174.953 175.328 -0.028 0.000 1.079 839 H CA 0.055 56.079 56.048 -0.039 0.000 1.411 839 H CB 0.238 29.983 29.762 -0.027 0.000 1.439 839 H HN 0.410 nan 8.280 nan 0.000 0.474 840 I N 2.857 123.459 120.570 0.054 0.000 2.474 840 I HA 0.117 4.296 4.170 0.015 0.000 0.294 840 I C 0.410 176.574 176.117 0.078 0.000 1.005 840 I CA -0.621 60.712 61.300 0.055 0.000 1.113 840 I CB 2.283 40.300 38.000 0.028 0.000 1.289 840 I HN 0.516 nan 8.210 nan 0.000 0.436 841 H N 6.481 125.558 119.070 0.010 0.000 2.594 841 H HA 0.328 4.894 4.556 0.016 0.000 0.304 841 H C -1.320 174.027 175.328 0.032 0.000 1.068 841 H CA -0.939 55.117 56.048 0.014 0.000 1.308 841 H CB 1.560 31.340 29.762 0.030 0.000 1.409 841 H HN 0.375 nan 8.280 nan 0.000 0.460 842 L N 7.036 128.103 121.223 -0.261 0.000 2.264 842 L HA 0.190 4.539 4.340 0.015 0.000 0.289 842 L C -0.876 175.737 176.870 -0.428 0.000 1.044 842 L CA -0.352 54.329 54.840 -0.264 0.000 0.807 842 L CB 0.769 42.740 42.059 -0.146 0.000 1.192 842 L HN 0.679 nan 8.230 nan 0.000 0.425 843 H N 4.976 123.777 119.070 -0.448 0.000 2.519 843 H HA 0.501 5.067 4.556 0.016 0.000 0.316 843 H C -1.463 173.803 175.328 -0.103 0.000 1.065 843 H CA -0.663 55.221 56.048 -0.274 0.000 1.264 843 H CB 1.587 31.253 29.762 -0.159 0.000 1.413 843 H HN 0.495 nan 8.280 nan 0.000 0.465 844 V N 8.423 128.028 119.914 -0.515 0.000 2.357 844 V HA 0.181 4.310 4.120 0.015 0.000 0.281 844 V C -2.169 173.628 176.094 -0.495 0.000 1.015 844 V CA -1.672 60.416 62.300 -0.353 0.000 0.827 844 V CB 1.104 32.818 31.823 -0.183 0.000 1.018 844 V HN 0.780 nan 8.190 nan 0.000 0.432 845 P HA 0.002 nan 4.420 nan 0.000 0.264 845 P C 0.209 177.441 177.300 -0.114 0.000 1.179 845 P CA 0.249 63.213 63.100 -0.226 0.000 0.763 845 P CB 0.469 32.160 31.700 -0.016 0.000 0.806 846 E N 1.728 121.896 120.200 -0.053 0.000 2.392 846 E HA 0.328 4.687 4.350 0.015 0.000 0.256 846 E C 0.956 177.547 176.600 -0.014 0.000 1.145 846 E CA -0.096 56.287 56.400 -0.029 0.000 0.929 846 E CB 0.102 29.799 29.700 -0.004 0.000 0.998 846 E HN 0.680 nan 8.360 nan 0.000 0.442 847 G N -0.020 108.769 108.800 -0.019 0.000 3.134 847 G HA2 -0.118 3.851 3.960 0.015 0.000 0.195 847 G HA3 -0.118 3.851 3.960 0.015 0.000 0.195 847 G C 0.295 175.175 174.900 -0.032 0.000 1.054 847 G CA -0.104 44.986 45.100 -0.017 0.000 0.828 847 G HN 0.876 nan 8.290 nan 0.000 0.462 848 A N 1.863 124.667 122.820 -0.028 0.000 2.531 848 A HA 0.554 4.883 4.320 0.015 0.000 0.236 848 A C 1.208 178.743 177.584 -0.080 0.000 1.062 848 A CA 1.370 53.386 52.037 -0.034 0.000 0.760 848 A CB -0.227 18.769 19.000 -0.007 0.000 0.995 848 A HN 1.714 nan 8.150 nan 0.000 0.501 849 T N 1.270 115.733 114.554 -0.152 0.000 2.748 849 T HA 0.267 4.626 4.350 0.015 0.000 0.304 849 T C -1.742 172.876 174.700 -0.136 0.000 1.041 849 T CA -0.569 61.411 62.100 -0.199 0.000 1.033 849 T CB -0.127 68.510 68.868 -0.385 0.000 0.995 849 T HN 0.397 nan 8.240 nan 0.000 0.536 850 P HA -0.019 nan 4.420 nan 0.000 0.215 850 P C 1.594 178.853 177.300 -0.068 0.000 1.157 850 P CA 1.011 64.063 63.100 -0.080 0.000 0.868 850 P CB 0.032 31.689 31.700 -0.071 0.000 0.788 851 K N -0.412 119.922 120.400 -0.109 0.000 2.152 851 K HA -0.196 4.133 4.320 0.015 0.000 0.206 851 K C 1.353 177.977 176.600 0.040 0.000 1.048 851 K CA 1.605 57.860 56.287 -0.053 0.000 0.933 851 K CB -0.436 31.996 32.500 -0.114 0.000 0.721 851 K HN -0.041 nan 8.250 nan 0.000 0.447 852 D N -0.861 119.553 120.400 0.023 0.000 2.319 852 D HA 0.062 4.712 4.640 0.015 0.000 0.230 852 D C 1.338 177.681 176.300 0.071 0.000 1.094 852 D CA 0.331 54.420 54.000 0.149 0.000 0.856 852 D CB 0.149 41.084 40.800 0.224 0.000 0.915 852 D HN 0.326 nan 8.370 nan 0.000 0.517 853 G N 1.268 110.083 108.800 0.026 0.000 2.440 853 G HA2 -0.180 3.789 3.960 0.015 0.000 0.218 853 G HA3 -0.180 3.789 3.960 0.015 0.000 0.218 853 G C -0.758 174.149 174.900 0.012 0.000 1.154 853 G CA 0.377 45.483 45.100 0.009 0.000 0.767 853 G HN 0.362 nan 8.290 nan 0.000 0.552 854 P HA 0.151 nan 4.420 nan 0.000 0.255 854 P C 1.499 178.805 177.300 0.010 0.000 1.248 854 P CA 0.638 63.744 63.100 0.010 0.000 0.807 854 P CB 0.701 32.407 31.700 0.010 0.000 1.150 855 S N 0.345 116.061 115.700 0.027 0.000 2.453 855 S HA -0.010 4.469 4.470 0.015 0.000 0.231 855 S C 1.722 176.327 174.600 0.007 0.000 1.005 855 S CA 0.818 59.034 58.200 0.027 0.000 0.949 855 S CB -0.727 62.513 63.200 0.065 0.000 0.774 855 S HN 0.127 nan 8.310 nan 0.000 0.510 856 A N 0.430 123.251 122.820 0.001 0.000 2.278 856 A HA 0.471 4.800 4.320 0.015 0.000 0.212 856 A C 1.972 179.547 177.584 -0.015 0.000 1.213 856 A CA 0.673 52.703 52.037 -0.011 0.000 0.840 856 A CB -1.103 17.886 19.000 -0.018 0.000 0.866 856 A HN 0.578 nan 8.150 nan 0.000 0.489 857 G N 0.552 109.341 108.800 -0.018 0.000 2.529 857 G HA2 -0.421 3.548 3.960 0.015 0.000 0.219 857 G HA3 -0.421 3.548 3.960 0.015 0.000 0.219 857 G C 1.752 176.632 174.900 -0.034 0.000 1.177 857 G CA 1.720 46.801 45.100 -0.030 0.000 0.773 857 G HN 0.970 nan 8.290 nan 0.000 0.573 858 C N -0.537 118.756 119.300 -0.013 0.000 2.467 858 C HA 0.137 4.606 4.460 0.015 0.000 0.279 858 C C 2.932 177.970 174.990 0.080 0.000 1.347 858 C CA 1.316 60.363 59.018 0.048 0.000 1.748 858 C CB -1.062 26.742 27.740 0.106 0.000 1.977 858 C HN 0.327 nan 8.230 nan 0.000 0.501 859 T N 2.525 117.096 114.554 0.028 0.000 2.708 859 T HA -0.094 4.266 4.350 0.015 0.000 0.266 859 T C 1.690 176.405 174.700 0.024 0.000 1.037 859 T CA 2.028 64.136 62.100 0.013 0.000 1.146 859 T CB -0.407 68.450 68.868 -0.018 0.000 0.865 859 T HN 0.586 nan 8.240 nan 0.000 0.435 860 I N 0.840 121.417 120.570 0.010 0.000 2.226 860 I HA -0.143 4.036 4.170 0.015 0.000 0.245 860 I C 2.504 178.639 176.117 0.030 0.000 1.100 860 I CA 0.880 62.191 61.300 0.017 0.000 1.374 860 I CB -0.483 37.521 38.000 0.006 0.000 1.057 860 I HN 0.073 nan 8.210 nan 0.000 0.413 861 V N 0.329 120.236 119.914 -0.012 0.000 2.427 861 V HA -0.248 3.881 4.120 0.015 0.000 0.248 861 V C 2.422 178.519 176.094 0.005 0.000 1.051 861 V CA 2.359 64.613 62.300 -0.077 0.000 1.048 861 V CB -0.765 30.832 31.823 -0.376 0.000 0.666 861 V HN 0.478 nan 8.190 nan 0.000 0.456 862 T N 0.106 114.718 114.554 0.096 0.000 2.904 862 T HA -0.023 4.336 4.350 0.015 0.000 0.267 862 T C 2.028 176.866 174.700 0.229 0.000 1.059 862 T CA 1.261 63.506 62.100 0.243 0.000 1.137 862 T CB -0.243 68.728 68.868 0.171 0.000 0.879 862 T HN 0.544 nan 8.240 nan 0.000 0.467 863 A N 1.339 124.245 122.820 0.143 0.000 1.930 863 A HA 0.089 4.418 4.320 0.015 0.000 0.217 863 A C 2.234 179.903 177.584 0.142 0.000 1.175 863 A CA 0.983 53.101 52.037 0.136 0.000 0.627 863 A CB -0.743 18.313 19.000 0.094 0.000 0.815 863 A HN 0.459 nan 8.150 nan 0.000 0.443 864 L N -0.690 120.614 121.223 0.135 0.000 2.093 864 L HA -0.148 4.201 4.340 0.015 0.000 0.208 864 L C 2.476 179.432 176.870 0.144 0.000 1.085 864 L CA 0.892 55.823 54.840 0.152 0.000 0.755 864 L CB -0.431 41.727 42.059 0.165 0.000 0.904 864 L HN 0.375 nan 8.230 nan 0.000 0.435 865 L N -1.614 119.702 121.223 0.155 0.000 2.095 865 L HA -0.126 4.223 4.340 0.015 0.000 0.204 865 L C 2.804 179.689 176.870 0.024 0.000 1.080 865 L CA 0.801 55.725 54.840 0.141 0.000 0.759 865 L CB -0.554 41.675 42.059 0.283 0.000 0.914 865 L HN 0.207 nan 8.230 nan 0.000 0.439 866 S N 0.634 116.425 115.700 0.152 0.000 2.380 866 S HA -0.290 4.189 4.470 0.015 0.000 0.229 866 S C 2.018 176.598 174.600 -0.034 0.000 1.050 866 S CA 1.851 60.114 58.200 0.105 0.000 1.100 866 S CB -0.385 62.981 63.200 0.277 0.000 0.984 866 S HN 0.366 nan 8.310 nan 0.000 0.434 867 L N 0.525 121.748 121.223 -0.001 0.000 2.083 867 L HA -0.072 4.277 4.340 0.015 0.000 0.209 867 L C 2.638 179.311 176.870 -0.328 0.000 1.083 867 L CA 1.594 56.390 54.840 -0.074 0.000 0.752 867 L CB -0.795 41.302 42.059 0.062 0.000 0.899 867 L HN 0.531 nan 8.230 nan 0.000 0.433 868 A N -0.518 122.144 122.820 -0.264 0.000 1.968 868 A HA -0.141 4.188 4.320 0.015 0.000 0.217 868 A C 1.997 179.373 177.584 -0.347 0.000 1.169 868 A CA 1.175 52.957 52.037 -0.425 0.000 0.638 868 A CB -0.274 18.720 19.000 -0.011 0.000 0.812 868 A HN 0.502 nan 8.150 nan 0.000 0.446 869 M N -0.807 118.654 119.600 -0.231 0.000 2.495 869 M HA 0.195 4.685 4.480 0.015 0.000 0.237 869 M C 1.190 177.376 176.300 -0.190 0.000 1.131 869 M CA 0.567 55.754 55.300 -0.190 0.000 1.032 869 M CB 0.132 32.596 32.600 -0.227 0.000 1.513 869 M HN 0.492 nan 8.290 nan 0.000 0.488 870 G N 2.443 111.112 108.800 -0.218 0.000 2.356 870 G HA2 -0.258 3.712 3.960 0.015 0.000 0.296 870 G HA3 -0.258 3.712 3.960 0.015 0.000 0.296 870 G C -0.152 174.693 174.900 -0.092 0.000 1.022 870 G CA 0.197 45.209 45.100 -0.147 0.000 0.961 870 G HN 0.467 nan 8.290 nan 0.000 0.510 871 R N 0.232 120.673 120.500 -0.100 0.000 2.451 871 R HA 0.369 4.718 4.340 0.015 0.000 0.307 871 R C -2.572 173.762 176.300 0.056 0.000 0.965 871 R CA -1.807 54.252 56.100 -0.068 0.000 0.865 871 R CB 2.659 32.822 30.300 -0.229 0.000 1.174 871 R HN 0.161 nan 8.270 nan 0.000 0.455 872 P HA 0.079 nan 4.420 nan 0.000 0.274 872 P C -0.000 177.433 177.300 0.223 0.000 1.231 872 P CA -0.368 62.813 63.100 0.135 0.000 0.790 872 P CB 1.010 32.755 31.700 0.076 0.000 0.951 873 V N 3.228 123.243 119.914 0.170 0.000 2.811 873 V HA 0.025 4.154 4.120 0.015 0.000 0.302 873 V C 1.527 177.594 176.094 -0.044 0.000 1.063 873 V CA -0.126 62.165 62.300 -0.016 0.000 1.088 873 V CB -0.118 31.640 31.823 -0.108 0.000 0.982 873 V HN 0.694 nan 8.190 nan 0.000 0.485 874 R N 4.090 124.511 120.500 -0.130 0.000 2.817 874 R HA 0.062 4.412 4.340 0.015 0.000 0.264 874 R C 0.033 176.296 176.300 -0.060 0.000 1.009 874 R CA 0.010 56.058 56.100 -0.087 0.000 1.133 874 R CB 0.215 30.438 30.300 -0.127 0.000 1.013 874 R HN 0.533 nan 8.270 nan 0.000 0.453 875 Q N 1.327 121.108 119.800 -0.033 0.000 2.368 875 Q HA 0.043 4.392 4.340 0.015 0.000 0.237 875 Q C -0.242 175.740 176.000 -0.030 0.000 0.987 875 Q CA 0.287 56.082 55.803 -0.013 0.000 0.896 875 Q CB 0.534 29.271 28.738 -0.002 0.000 1.241 875 Q HN 0.836 nan 8.270 nan 0.000 0.485 876 N N 0.207 118.896 118.700 -0.019 0.000 2.708 876 N HA -0.227 4.522 4.740 0.015 0.000 0.255 876 N C -1.895 173.579 175.510 -0.060 0.000 1.046 876 N CA 0.472 53.503 53.050 -0.032 0.000 0.715 876 N CB -1.113 37.358 38.487 -0.026 0.000 0.895 876 N HN 0.455 nan 8.380 nan 0.000 0.545 877 L N -0.230 120.945 121.223 -0.081 0.000 2.526 877 L HA 0.862 5.211 4.340 0.015 0.000 0.263 877 L C -1.056 175.735 176.870 -0.133 0.000 0.943 877 L CA -0.086 54.687 54.840 -0.112 0.000 0.859 877 L CB 1.753 43.727 42.059 -0.141 0.000 1.313 877 L HN 0.276 nan 8.230 nan 0.000 0.406 878 A N 5.650 128.387 122.820 -0.137 0.000 2.413 878 A HA 0.973 5.302 4.320 0.015 0.000 0.307 878 A C -0.809 176.688 177.584 -0.144 0.000 1.087 878 A CA -0.584 51.363 52.037 -0.150 0.000 0.750 878 A CB 1.730 20.639 19.000 -0.151 0.000 1.296 878 A HN 0.873 nan 8.150 nan 0.000 0.423 879 M N -0.107 119.414 119.600 -0.133 0.000 2.691 879 M HA 0.905 5.394 4.480 0.015 0.000 0.293 879 M C -0.565 175.681 176.300 -0.089 0.000 1.259 879 M CA -0.481 54.748 55.300 -0.118 0.000 0.827 879 M CB 2.212 34.746 32.600 -0.110 0.000 1.753 879 M HN 0.610 nan 8.290 nan 0.000 0.465 880 T N -0.456 114.051 114.554 -0.078 0.000 2.885 880 T HA 0.808 5.167 4.350 0.015 0.000 0.322 880 T C -1.208 173.468 174.700 -0.041 0.000 1.387 880 T CA 0.303 62.373 62.100 -0.050 0.000 1.041 880 T CB 1.877 70.719 68.868 -0.044 0.000 1.287 880 T HN 1.559 nan 8.240 nan 0.000 0.491 881 G N 2.381 111.167 108.800 -0.023 0.000 2.277 881 G HA2 0.288 4.257 3.960 0.015 0.000 0.272 881 G HA3 0.288 4.257 3.960 0.015 0.000 0.272 881 G C -1.224 173.664 174.900 -0.020 0.000 1.692 881 G CA -0.685 44.404 45.100 -0.019 0.000 0.926 881 G HN 0.848 nan 8.290 nan 0.000 0.720 882 E N 0.361 120.549 120.200 -0.020 0.000 2.360 882 E HA 0.458 4.817 4.350 0.015 0.000 0.269 882 E C -0.032 176.526 176.600 -0.070 0.000 1.022 882 E CA -0.464 55.915 56.400 -0.035 0.000 0.887 882 E CB 0.995 30.682 29.700 -0.021 0.000 0.990 882 E HN 0.408 nan 8.360 nan 0.000 0.426 883 V N 4.118 123.966 119.914 -0.110 0.000 2.459 883 V HA 0.240 4.370 4.120 0.015 0.000 0.295 883 V C 0.310 176.280 176.094 -0.207 0.000 1.029 883 V CA -0.759 61.416 62.300 -0.208 0.000 0.874 883 V CB 1.206 32.837 31.823 -0.321 0.000 0.985 883 V HN 0.799 nan 8.190 nan 0.000 0.438 884 S N 4.433 119.996 115.700 -0.229 0.000 2.669 884 S HA 0.483 4.963 4.470 0.015 0.000 0.270 884 S C 0.958 175.415 174.600 -0.239 0.000 1.225 884 S CA -0.615 57.481 58.200 -0.173 0.000 0.991 884 S CB 0.846 63.983 63.200 -0.106 0.000 0.987 884 S HN 0.525 nan 8.310 nan 0.000 0.552 885 L N 0.725 121.893 121.223 -0.093 0.000 2.191 885 L HA -0.045 4.305 4.340 0.015 0.000 0.212 885 L C 2.671 179.569 176.870 0.046 0.000 1.103 885 L CA 1.489 56.334 54.840 0.007 0.000 0.769 885 L CB -1.029 41.067 42.059 0.061 0.000 0.908 885 L HN 0.997 nan 8.230 nan 0.000 0.438 886 T N -3.539 111.014 114.554 -0.003 0.000 3.194 886 T HA 0.231 4.590 4.350 0.015 0.000 0.251 886 T C 1.430 176.142 174.700 0.020 0.000 1.132 886 T CA 0.425 62.571 62.100 0.077 0.000 1.028 886 T CB 0.281 69.195 68.868 0.077 0.000 0.976 886 T HN 0.496 nan 8.240 nan 0.000 0.535 887 G N 1.309 109.887 108.800 -0.370 0.000 2.176 887 G HA2 -0.261 3.708 3.960 0.015 0.000 0.253 887 G HA3 -0.261 3.708 3.960 0.015 0.000 0.253 887 G C -0.011 174.552 174.900 -0.561 0.000 0.979 887 G CA -0.066 44.571 45.100 -0.771 0.000 0.641 887 G HN 0.662 nan 8.290 nan 0.000 0.530 888 K N 0.830 121.088 120.400 -0.237 0.000 2.451 888 K HA 0.339 4.668 4.320 0.015 0.000 0.280 888 K C 0.814 177.325 176.600 -0.148 0.000 1.020 888 K CA -0.196 56.020 56.287 -0.118 0.000 1.008 888 K CB 0.711 33.191 32.500 -0.033 0.000 0.917 888 K HN 0.157 nan 8.250 nan 0.000 0.478 889 I N 4.590 125.108 120.570 -0.086 0.000 2.396 889 I HA 0.068 4.248 4.170 0.015 0.000 0.289 889 I C -0.062 176.039 176.117 -0.027 0.000 1.056 889 I CA -0.388 60.879 61.300 -0.055 0.000 1.365 889 I CB -0.061 37.924 38.000 -0.025 0.000 1.407 889 I HN 0.345 nan 8.210 nan 0.000 0.509 890 L N 9.168 130.373 121.223 -0.030 0.000 2.334 890 L HA 0.585 4.935 4.340 0.015 0.000 0.272 890 L C -2.009 174.858 176.870 -0.004 0.000 1.020 890 L CA -2.379 52.453 54.840 -0.013 0.000 0.812 890 L CB 0.939 42.988 42.059 -0.017 0.000 1.264 890 L HN 0.332 nan 8.230 nan 0.000 0.439 891 P HA 0.187 nan 4.420 nan 0.000 0.269 891 P C -0.824 176.480 177.300 0.006 0.000 1.209 891 P CA -0.031 63.072 63.100 0.005 0.000 0.776 891 P CB 0.955 32.659 31.700 0.007 0.000 0.876 892 V N -0.580 119.332 119.914 -0.004 0.000 3.074 892 V HA 0.909 5.038 4.120 0.015 0.000 0.314 892 V C 0.253 176.320 176.094 -0.046 0.000 1.117 892 V CA -0.815 61.487 62.300 0.005 0.000 1.014 892 V CB 1.463 33.293 31.823 0.012 0.000 1.057 892 V HN 0.671 nan 8.190 nan 0.000 0.438 893 G N -0.233 108.537 108.800 -0.050 0.000 2.588 893 G HA2 0.560 4.529 3.960 0.015 0.000 0.281 893 G HA3 0.560 4.529 3.960 0.015 0.000 0.281 893 G C 0.877 175.350 174.900 -0.710 0.000 1.236 893 G CA -0.241 44.666 45.100 -0.322 0.000 0.969 893 G HN 2.511 nan 8.290 nan 0.000 0.504 894 G N -1.179 106.800 108.800 -1.369 0.000 2.198 894 G HA2 -0.215 3.754 3.960 0.015 0.000 0.257 894 G HA3 -0.215 3.754 3.960 0.015 0.000 0.257 894 G C 0.893 175.407 174.900 -0.643 0.000 1.042 894 G CA 0.245 44.386 45.100 -1.599 0.000 0.791 894 G HN 0.424 nan 8.290 nan 0.000 0.502 895 I N -0.006 120.324 120.570 -0.400 0.000 2.439 895 I HA -0.033 4.146 4.170 0.015 0.000 0.251 895 I C 2.568 178.618 176.117 -0.111 0.000 1.139 895 I CA 1.992 63.187 61.300 -0.175 0.000 1.438 895 I CB -0.684 37.268 38.000 -0.080 0.000 1.085 895 I HN 0.495 nan 8.210 nan 0.000 0.427 896 K N 1.507 121.819 120.400 -0.147 0.000 1.985 896 K HA -0.229 4.100 4.320 0.015 0.000 0.210 896 K C 1.953 178.508 176.600 -0.075 0.000 1.047 896 K CA 1.890 58.119 56.287 -0.098 0.000 0.932 896 K CB 0.039 32.482 32.500 -0.095 0.000 0.716 896 K HN 0.069 nan 8.250 nan 0.000 0.439 897 E N 0.653 120.792 120.200 -0.101 0.000 2.085 897 E HA -0.169 4.190 4.350 0.015 0.000 0.194 897 E C 1.869 178.461 176.600 -0.013 0.000 0.994 897 E CA 1.638 58.022 56.400 -0.026 0.000 0.801 897 E CB 0.045 29.761 29.700 0.028 0.000 0.743 897 E HN 0.307 nan 8.360 nan 0.000 0.453 898 K N -0.245 120.122 120.400 -0.055 0.000 2.097 898 K HA -0.041 4.288 4.320 0.015 0.000 0.205 898 K C 2.174 178.761 176.600 -0.021 0.000 1.050 898 K CA 1.513 57.782 56.287 -0.029 0.000 0.938 898 K CB -0.151 32.319 32.500 -0.050 0.000 0.718 898 K HN 0.089 nan 8.250 nan 0.000 0.442 899 T N 1.847 116.394 114.554 -0.011 0.000 2.777 899 T HA -0.069 4.290 4.350 0.015 0.000 0.266 899 T C 1.936 176.638 174.700 0.003 0.000 1.040 899 T CA 0.974 63.089 62.100 0.025 0.000 1.141 899 T CB -0.145 68.769 68.868 0.076 0.000 0.868 899 T HN 0.121 nan 8.240 nan 0.000 0.444 900 I N 1.273 121.841 120.570 -0.004 0.000 2.226 900 I HA -0.184 3.995 4.170 0.015 0.000 0.245 900 I C 2.887 179.005 176.117 0.002 0.000 1.100 900 I CA 1.010 62.310 61.300 0.000 0.000 1.374 900 I CB -0.431 37.574 38.000 0.009 0.000 1.057 900 I HN 0.200 nan 8.210 nan 0.000 0.413 901 A N 0.776 123.597 122.820 0.002 0.000 1.883 901 A HA -0.235 4.094 4.320 0.015 0.000 0.217 901 A C 2.564 180.137 177.584 -0.018 0.000 1.186 901 A CA 2.020 54.056 52.037 -0.002 0.000 0.624 901 A CB -0.992 18.008 19.000 -0.000 0.000 0.822 901 A HN 0.436 nan 8.150 nan 0.000 0.444 902 A N -0.503 122.300 122.820 -0.029 0.000 1.892 902 A HA -0.251 4.079 4.320 0.015 0.000 0.218 902 A C 2.155 179.720 177.584 -0.032 0.000 1.188 902 A CA 2.280 54.290 52.037 -0.043 0.000 0.631 902 A CB -0.493 18.477 19.000 -0.049 0.000 0.822 902 A HN 0.540 nan 8.150 nan 0.000 0.447 903 K N -0.995 119.391 120.400 -0.023 0.000 2.148 903 K HA -0.020 4.309 4.320 0.015 0.000 0.204 903 K C 2.287 178.878 176.600 -0.015 0.000 1.050 903 K CA 0.961 57.233 56.287 -0.025 0.000 0.942 903 K CB -0.094 32.386 32.500 -0.033 0.000 0.724 903 K HN 0.390 nan 8.250 nan 0.000 0.446 904 R N -0.647 119.850 120.500 -0.004 0.000 2.189 904 R HA -0.006 4.344 4.340 0.015 0.000 0.218 904 R C 1.729 178.034 176.300 0.009 0.000 1.074 904 R CA 0.994 57.098 56.100 0.007 0.000 0.991 904 R CB 0.071 30.381 30.300 0.015 0.000 0.883 904 R HN 0.115 nan 8.270 nan 0.000 0.457 905 A N -0.408 122.413 122.820 0.001 0.000 2.275 905 A HA 0.253 4.582 4.320 0.015 0.000 0.212 905 A C 1.248 178.835 177.584 0.006 0.000 1.201 905 A CA 0.739 52.781 52.037 0.008 0.000 0.843 905 A CB 0.308 19.301 19.000 -0.013 0.000 0.873 905 A HN 0.402 nan 8.150 nan 0.000 0.492 906 G N -1.490 107.307 108.800 -0.005 0.000 2.159 906 G HA2 -0.165 3.805 3.960 0.015 0.000 0.227 906 G HA3 -0.165 3.805 3.960 0.015 0.000 0.227 906 G C 0.051 174.941 174.900 -0.017 0.000 0.986 906 G CA -0.013 45.083 45.100 -0.006 0.000 0.651 906 G HN 0.840 nan 8.290 nan 0.000 0.523 907 V N 1.301 121.198 119.914 -0.029 0.000 2.509 907 V HA 0.668 4.798 4.120 0.015 0.000 0.284 907 V C 1.263 177.332 176.094 -0.041 0.000 1.047 907 V CA 0.661 62.936 62.300 -0.041 0.000 0.952 907 V CB 1.398 33.184 31.823 -0.061 0.000 0.988 907 V HN 0.737 nan 8.190 nan 0.000 0.469 908 T N -1.282 113.248 114.554 -0.040 0.000 3.111 908 T HA 0.190 4.549 4.350 0.015 0.000 0.284 908 T C 0.009 174.683 174.700 -0.044 0.000 0.983 908 T CA -0.146 61.931 62.100 -0.039 0.000 0.900 908 T CB 0.016 68.866 68.868 -0.031 0.000 1.132 908 T HN 0.624 nan 8.240 nan 0.000 0.531 909 C N 3.219 122.488 119.300 -0.051 0.000 2.442 909 C HA 0.828 5.297 4.460 0.015 0.000 0.335 909 C C -0.789 174.153 174.990 -0.080 0.000 1.134 909 C CA -1.110 57.878 59.018 -0.049 0.000 1.344 909 C CB -0.220 27.508 27.740 -0.020 0.000 1.956 909 C HN 0.667 nan 8.230 nan 0.000 0.438 910 I N 5.573 126.071 120.570 -0.120 0.000 2.689 910 I HA 0.790 4.970 4.170 0.015 0.000 0.299 910 I C -1.495 174.482 176.117 -0.233 0.000 1.059 910 I CA -0.595 60.602 61.300 -0.171 0.000 1.055 910 I CB 2.003 39.900 38.000 -0.172 0.000 1.243 910 I HN 0.332 nan 8.210 nan 0.000 0.425 911 V N 6.880 126.664 119.914 -0.216 0.000 2.384 911 V HA 0.531 4.660 4.120 0.015 0.000 0.287 911 V C 0.113 176.066 176.094 -0.236 0.000 1.020 911 V CA -0.424 61.742 62.300 -0.224 0.000 0.850 911 V CB 1.434 33.144 31.823 -0.188 0.000 0.987 911 V HN 0.611 nan 8.190 nan 0.000 0.436 912 L N 6.035 127.076 121.223 -0.303 0.000 2.354 912 L HA 0.614 4.963 4.340 0.015 0.000 0.264 912 L C -2.662 174.176 176.870 -0.053 0.000 1.008 912 L CA -2.319 52.402 54.840 -0.199 0.000 0.819 912 L CB 2.612 44.517 42.059 -0.258 0.000 1.339 912 L HN 0.357 nan 8.230 nan 0.000 0.420 913 P HA 0.002 nan 4.420 nan 0.000 0.266 913 P C 0.238 177.625 177.300 0.146 0.000 1.195 913 P CA 0.056 63.187 63.100 0.051 0.000 0.768 913 P CB 0.827 32.543 31.700 0.027 0.000 0.838 914 A N 3.726 126.625 122.820 0.132 0.000 1.903 914 A HA -0.275 4.054 4.320 0.015 0.000 0.219 914 A C 1.687 179.293 177.584 0.037 0.000 1.191 914 A CA 1.849 53.955 52.037 0.115 0.000 0.638 914 A CB -1.283 17.763 19.000 0.077 0.000 0.823 914 A HN 0.660 nan 8.150 nan 0.000 0.451 915 E N -0.671 119.547 120.200 0.030 0.000 2.516 915 E HA -0.061 4.298 4.350 0.015 0.000 0.199 915 E C 0.736 177.340 176.600 0.007 0.000 1.069 915 E CA 0.484 56.888 56.400 0.007 0.000 0.876 915 E CB -0.230 29.476 29.700 0.009 0.000 0.843 915 E HN 0.751 nan 8.360 nan 0.000 0.530 916 N N 0.208 118.927 118.700 0.032 0.000 2.280 916 N HA 0.016 4.765 4.740 0.015 0.000 0.192 916 N C 1.226 176.762 175.510 0.044 0.000 1.109 916 N CA -0.126 52.950 53.050 0.044 0.000 0.855 916 N CB 0.345 38.867 38.487 0.059 0.000 0.974 916 N HN -0.020 nan 8.380 nan 0.000 0.482 917 K N 1.538 121.879 120.400 -0.098 0.000 2.020 917 K HA -0.271 4.058 4.320 0.015 0.000 0.212 917 K C 1.926 178.494 176.600 -0.054 0.000 1.050 917 K CA 1.495 57.563 56.287 -0.365 0.000 0.929 917 K CB 0.050 32.264 32.500 -0.477 0.000 0.714 917 K HN -0.076 nan 8.250 nan 0.000 0.443 918 K N 1.503 121.899 120.400 -0.008 0.000 2.034 918 K HA -0.219 4.110 4.320 0.015 0.000 0.214 918 K C 1.532 178.165 176.600 0.056 0.000 1.051 918 K CA 2.446 58.758 56.287 0.041 0.000 0.931 918 K CB -0.499 32.008 32.500 0.011 0.000 0.715 918 K HN 0.241 nan 8.250 nan 0.000 0.446 919 D N -0.727 119.696 120.400 0.039 0.000 2.117 919 D HA -0.165 4.485 4.640 0.015 0.000 0.197 919 D C 1.843 178.166 176.300 0.038 0.000 0.987 919 D CA 1.192 55.206 54.000 0.024 0.000 0.829 919 D CB -0.284 40.520 40.800 0.008 0.000 0.961 919 D HN 0.248 nan 8.370 nan 0.000 0.460 920 F N 0.752 120.637 119.950 -0.109 0.000 2.113 920 F HA -0.225 4.311 4.527 0.014 0.000 0.297 920 F C 1.939 177.602 175.800 -0.228 0.000 1.103 920 F CA 1.253 59.140 58.000 -0.189 0.000 1.248 920 F CB -0.409 38.459 39.000 -0.219 0.000 0.999 920 F HN -0.093 nan 8.300 nan 0.000 0.475 921 Y N 0.018 120.349 120.300 0.051 0.000 2.561 921 Y HA -0.059 4.500 4.550 0.015 0.000 0.291 921 Y C 1.881 177.724 175.900 -0.096 0.000 1.141 921 Y CA 0.698 58.757 58.100 -0.067 0.000 1.303 921 Y CB -0.916 37.551 38.460 0.011 0.000 1.015 921 Y HN 0.031 nan 8.280 nan 0.000 0.547 922 D N 0.000 120.419 120.400 0.032 0.000 2.378 922 D HA -0.010 4.639 4.640 0.015 0.000 0.227 922 D C 0.403 176.669 176.300 -0.056 0.000 1.012 922 D CA 0.533 54.529 54.000 -0.007 0.000 0.905 922 D CB -0.084 40.709 40.800 -0.010 0.000 0.895 922 D HN 0.225 nan 8.370 nan 0.000 0.532 923 L N 0.421 121.562 121.223 -0.135 0.000 2.439 923 L HA 0.349 4.698 4.340 0.015 0.000 0.261 923 L C 0.859 177.664 176.870 -0.108 0.000 1.153 923 L CA -1.021 53.723 54.840 -0.160 0.000 0.808 923 L CB 0.551 42.424 42.059 -0.311 0.000 1.126 923 L HN -0.118 nan 8.230 nan 0.000 0.460 924 A N 1.313 124.097 122.820 -0.060 0.000 2.531 924 A HA 0.295 4.624 4.320 0.015 0.000 0.236 924 A C 1.186 178.767 177.584 -0.005 0.000 1.062 924 A CA 0.440 52.474 52.037 -0.005 0.000 0.760 924 A CB 0.380 19.403 19.000 0.040 0.000 0.995 924 A HN 0.959 nan 8.150 nan 0.000 0.501 925 A N 2.086 124.924 122.820 0.030 0.000 2.024 925 A HA -0.068 4.262 4.320 0.015 0.000 0.220 925 A C 1.736 179.362 177.584 0.070 0.000 1.164 925 A CA 1.835 53.895 52.037 0.037 0.000 0.643 925 A CB -0.613 18.419 19.000 0.053 0.000 0.806 925 A HN 1.075 nan 8.150 nan 0.000 0.451 926 F N 0.600 120.526 119.950 -0.039 0.000 2.126 926 F HA -0.172 4.364 4.527 0.014 0.000 0.299 926 F C 1.959 177.736 175.800 -0.038 0.000 1.096 926 F CA 1.686 59.668 58.000 -0.031 0.000 1.255 926 F CB -0.225 38.759 39.000 -0.026 0.000 0.997 926 F HN 0.203 nan 8.300 nan 0.000 0.479 927 I N -1.207 119.352 120.570 -0.017 0.000 2.202 927 I HA -0.292 3.887 4.170 0.015 0.000 0.242 927 I C 2.301 178.327 176.117 -0.152 0.000 1.091 927 I CA 1.719 62.955 61.300 -0.107 0.000 1.368 927 I CB -0.896 37.058 38.000 -0.077 0.000 1.058 927 I HN 0.041 nan 8.210 nan 0.000 0.410 928 T N -0.104 114.345 114.554 -0.175 0.000 2.857 928 T HA -0.139 4.220 4.350 0.015 0.000 0.266 928 T C 0.874 175.554 174.700 -0.033 0.000 1.048 928 T CA 0.342 62.333 62.100 -0.183 0.000 1.139 928 T CB -0.277 68.420 68.868 -0.284 0.000 0.874 928 T HN 0.362 nan 8.240 nan 0.000 0.455 929 E N 0.486 120.649 120.200 -0.060 0.000 2.465 929 E HA 0.172 4.532 4.350 0.015 0.000 0.260 929 E C 1.224 177.789 176.600 -0.059 0.000 0.980 929 E CA 0.657 57.033 56.400 -0.041 0.000 0.927 929 E CB -0.034 29.625 29.700 -0.068 0.000 0.934 929 E HN 0.415 nan 8.360 nan 0.000 0.459 930 G N 3.966 112.755 108.800 -0.019 0.000 2.304 930 G HA2 -0.314 3.655 3.960 0.015 0.000 0.252 930 G HA3 -0.314 3.655 3.960 0.015 0.000 0.252 930 G C 0.340 175.231 174.900 -0.016 0.000 1.014 930 G CA 0.274 45.358 45.100 -0.026 0.000 0.619 930 G HN 0.542 nan 8.290 nan 0.000 0.525 931 L N 1.703 122.929 121.223 0.006 0.000 2.418 931 L HA 0.284 4.633 4.340 0.015 0.000 0.274 931 L C 0.960 177.825 176.870 -0.009 0.000 1.135 931 L CA -0.226 54.619 54.840 0.009 0.000 0.870 931 L CB 0.848 42.951 42.059 0.074 0.000 1.154 931 L HN 0.313 nan 8.230 nan 0.000 0.462 932 E N 3.340 123.507 120.200 -0.055 0.000 2.344 932 E HA 0.274 4.633 4.350 0.015 0.000 0.270 932 E C -1.296 175.174 176.600 -0.217 0.000 1.021 932 E CA -0.393 55.937 56.400 -0.118 0.000 0.887 932 E CB 1.036 30.684 29.700 -0.086 0.000 0.997 932 E HN 0.308 nan 8.360 nan 0.000 0.429 933 V N 4.583 124.266 119.914 -0.384 0.000 2.588 933 V HA 0.331 4.460 4.120 0.015 0.000 0.304 933 V C -0.556 175.054 176.094 -0.807 0.000 1.042 933 V CA -0.928 60.990 62.300 -0.637 0.000 0.877 933 V CB 1.757 33.028 31.823 -0.920 0.000 0.996 933 V HN 0.644 nan 8.190 nan 0.000 0.425 934 H N 3.654 122.354 119.070 -0.616 0.000 2.539 934 H HA 0.479 5.044 4.556 0.015 0.000 0.332 934 H C -1.406 173.564 175.328 -0.596 0.000 1.031 934 H CA -0.396 55.380 56.048 -0.452 0.000 1.206 934 H CB 1.724 31.332 29.762 -0.256 0.000 1.446 934 H HN 0.540 nan 8.280 nan 0.000 0.496 935 F N 2.974 122.892 119.950 -0.052 0.000 2.411 935 F HA 0.239 4.775 4.527 0.015 0.000 0.355 935 F C 0.732 176.526 175.800 -0.011 0.000 1.117 935 F CA -0.771 57.195 58.000 -0.056 0.000 1.139 935 F CB 0.938 39.903 39.000 -0.058 0.000 1.120 935 F HN 0.195 nan 8.300 nan 0.000 0.493 936 V N 0.275 120.258 119.914 0.116 0.000 2.769 936 V HA 0.574 4.703 4.120 0.015 0.000 0.312 936 V C -0.018 176.120 176.094 0.073 0.000 1.061 936 V CA -0.740 61.602 62.300 0.069 0.000 0.931 936 V CB 2.050 33.872 31.823 -0.002 0.000 1.010 936 V HN 0.804 nan 8.190 nan 0.000 0.433 937 E N 0.109 120.360 120.200 0.084 0.000 2.364 937 E HA 0.187 4.546 4.350 0.015 0.000 0.203 937 E C 0.009 176.679 176.600 0.118 0.000 0.888 937 E CA 0.086 56.539 56.400 0.090 0.000 0.989 937 E CB 0.550 30.309 29.700 0.099 0.000 0.985 937 E HN 0.810 nan 8.360 nan 0.000 0.499 938 H N -1.297 117.793 119.070 0.034 0.000 2.821 938 H HA 0.054 4.620 4.556 0.016 0.000 0.373 938 H C -0.390 174.971 175.328 0.055 0.000 1.165 938 H CA -0.550 55.533 56.048 0.059 0.000 1.154 938 H CB 1.384 31.202 29.762 0.094 0.000 1.765 938 H HN -0.030 nan 8.280 nan 0.000 0.549 939 Y N 3.974 124.045 120.300 -0.381 0.000 2.274 939 Y HA -0.189 4.370 4.550 0.015 0.000 0.290 939 Y C 2.537 178.534 175.900 0.163 0.000 1.145 939 Y CA 2.057 60.073 58.100 -0.140 0.000 1.203 939 Y CB -0.018 38.297 38.460 -0.242 0.000 0.984 939 Y HN 0.638 nan 8.280 nan 0.000 0.533 940 R N 0.909 121.688 120.500 0.465 0.000 2.127 940 R HA -0.186 4.163 4.340 0.015 0.000 0.238 940 R C 1.971 178.375 176.300 0.173 0.000 1.134 940 R CA 2.154 58.529 56.100 0.457 0.000 0.975 940 R CB -0.396 30.241 30.300 0.562 0.000 0.865 940 R HN 0.496 nan 8.270 nan 0.000 0.447 941 E N -0.147 120.113 120.200 0.100 0.000 2.077 941 E HA -0.174 4.185 4.350 0.015 0.000 0.193 941 E C 1.955 178.467 176.600 -0.147 0.000 0.989 941 E CA 1.641 58.044 56.400 0.005 0.000 0.800 941 E CB -0.143 29.573 29.700 0.027 0.000 0.746 941 E HN 0.414 nan 8.360 nan 0.000 0.452 942 I N 0.336 120.714 120.570 -0.321 0.000 2.179 942 I HA -0.259 3.921 4.170 0.015 0.000 0.242 942 I C 2.239 178.092 176.117 -0.440 0.000 1.088 942 I CA 0.940 61.967 61.300 -0.454 0.000 1.357 942 I CB -0.257 37.373 38.000 -0.617 0.000 1.051 942 I HN 0.089 nan 8.210 nan 0.000 0.409 943 F N 2.201 121.777 119.950 -0.624 0.000 2.065 943 F HA -0.324 4.212 4.527 0.015 0.000 0.298 943 F C 2.229 177.985 175.800 -0.074 0.000 1.112 943 F CA 2.009 59.885 58.000 -0.207 0.000 1.212 943 F CB -0.223 38.804 39.000 0.045 0.000 0.975 943 F HN 0.113 nan 8.300 nan 0.000 0.476 944 D N 0.386 120.844 120.400 0.096 0.000 2.218 944 D HA -0.166 4.483 4.640 0.015 0.000 0.204 944 D C 2.372 178.581 176.300 -0.151 0.000 0.976 944 D CA 1.442 55.459 54.000 0.029 0.000 0.853 944 D CB -0.269 40.587 40.800 0.093 0.000 0.939 944 D HN 0.389 nan 8.370 nan 0.000 0.481 945 I N 0.755 121.169 120.570 -0.261 0.000 2.277 945 I HA -0.134 4.045 4.170 0.015 0.000 0.243 945 I C 2.393 178.273 176.117 -0.396 0.000 1.094 945 I CA 0.737 61.821 61.300 -0.360 0.000 1.393 945 I CB -0.114 37.581 38.000 -0.508 0.000 1.078 945 I HN -0.093 nan 8.210 nan 0.000 0.417 946 A N 0.451 122.951 122.820 -0.533 0.000 2.014 946 A HA -0.029 4.300 4.320 0.015 0.000 0.218 946 A C 0.655 177.671 177.584 -0.947 0.000 1.163 946 A CA 1.076 52.651 52.037 -0.769 0.000 0.652 946 A CB -0.329 18.049 19.000 -1.037 0.000 0.808 946 A HN 0.380 nan 8.150 nan 0.000 0.449 947 F N 0.795 120.512 119.950 -0.388 0.000 2.531 947 F HA 0.346 4.882 4.527 0.016 0.000 0.333 947 F C -2.235 173.395 175.800 -0.284 0.000 1.292 947 F CA -3.452 54.312 58.000 -0.393 0.000 1.184 947 F CB 0.268 38.849 39.000 -0.697 0.000 1.426 947 F HN 0.008 nan 8.300 nan 0.000 0.559 948 P HA 0.000 nan 4.420 nan 0.000 0.216 948 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 948 P CB 0.000 31.670 31.700 -0.050 0.000 0.726