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 1r0d_1_D DATA FIRST_RESID 773 DATA SEQUENCE DVRQEELGAV VDKEXAATSA AIEDAVRRIE DXXNQARHAS SGVKLEVNER DATA SEQUENCE ILNSCTDLXK AIRLLVTTST SLQKEIVESG RGAATQQEFY AKNSRWTEGL DATA SEQUENCE ISASKAVGWG ATQLVEAADK VVLHTGKYEE LIVCSHEIAA STAQLVAASK DATA SEQUENCE VKANKHSPHL SRLQECSRTV NERAANVVAS TKSGQEQIED 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 773 D HA 0.000 nan 4.640 nan 0.000 0.175 773 D C 0.000 176.295 176.300 -0.008 0.000 2.045 773 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 773 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 774 V N 4.496 124.400 119.914 -0.017 0.000 2.599 774 V HA 0.182 4.302 4.120 -0.000 0.000 0.300 774 V C 1.109 177.194 176.094 -0.014 0.000 1.034 774 V CA -0.062 62.225 62.300 -0.021 0.000 1.115 774 V CB 0.478 32.278 31.823 -0.038 0.000 0.934 774 V HN 0.456 nan 8.190 nan 0.000 0.485 775 R N 3.664 124.158 120.500 -0.010 0.000 2.585 775 R HA -0.033 4.307 4.340 -0.000 0.000 0.275 775 R C 1.396 177.696 176.300 -0.001 0.000 1.018 775 R CA 0.324 56.422 56.100 -0.003 0.000 1.072 775 R CB 0.156 30.456 30.300 -0.001 0.000 0.953 775 R HN 0.828 nan 8.270 nan 0.000 0.419 776 Q N 1.798 121.602 119.800 0.006 0.000 2.135 776 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 776 Q C 0.991 177.007 176.000 0.025 0.000 0.981 776 Q CA 1.774 57.585 55.803 0.015 0.000 0.856 776 Q CB 0.169 28.917 28.738 0.016 0.000 0.902 776 Q HN 0.500 nan 8.270 nan 0.000 0.425 777 E N 0.239 120.452 120.200 0.023 0.000 2.418 777 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 777 E C 0.294 176.913 176.600 0.032 0.000 1.026 777 E CA 0.801 57.220 56.400 0.032 0.000 0.862 777 E CB 0.289 30.005 29.700 0.026 0.000 0.799 777 E HN 0.304 nan 8.360 nan 0.000 0.518 778 E N -1.082 119.127 120.200 0.014 0.000 2.548 778 E HA 0.209 4.559 4.350 -0.000 0.000 0.206 778 E C 1.136 177.719 176.600 -0.028 0.000 1.005 778 E CA -0.123 56.277 56.400 0.000 0.000 0.951 778 E CB 0.191 29.887 29.700 -0.008 0.000 1.035 778 E HN 0.206 nan 8.360 nan 0.000 0.470 779 L N -0.096 121.114 121.223 -0.022 0.000 2.079 779 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 779 L C 2.200 178.949 176.870 -0.201 0.000 1.081 779 L CA 1.563 56.358 54.840 -0.075 0.000 0.752 779 L CB -0.414 41.634 42.059 -0.018 0.000 0.896 779 L HN 0.369 nan 8.230 nan 0.000 0.433 780 G N -0.699 108.015 108.800 -0.142 0.000 2.421 780 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 780 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 780 G C 1.754 176.502 174.900 -0.255 0.000 1.171 780 G CA 0.757 45.658 45.100 -0.332 0.000 0.775 780 G HN 0.476 nan 8.290 nan 0.000 0.543 781 A N 0.057 122.814 122.820 -0.104 0.000 1.902 781 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 781 A C 2.597 180.112 177.584 -0.114 0.000 1.181 781 A CA 1.834 53.825 52.037 -0.077 0.000 0.623 781 A CB -0.618 18.360 19.000 -0.036 0.000 0.818 781 A HN 0.259 nan 8.150 nan 0.000 0.443 782 V N -0.855 118.980 119.914 -0.132 0.000 2.358 782 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 782 V C 2.486 178.470 176.094 -0.183 0.000 1.047 782 V CA 1.847 64.066 62.300 -0.135 0.000 1.035 782 V CB -0.417 31.336 31.823 -0.116 0.000 0.658 782 V HN 0.415 nan 8.190 nan 0.000 0.452 783 V N -0.100 119.649 119.914 -0.275 0.000 2.453 783 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 783 V C 2.198 178.149 176.094 -0.240 0.000 1.048 783 V CA 2.228 64.343 62.300 -0.309 0.000 1.049 783 V CB -0.333 31.199 31.823 -0.484 0.000 0.672 783 V HN 0.558 nan 8.190 nan 0.000 0.457 784 D N 0.126 120.392 120.400 -0.223 0.000 2.097 784 D HA -0.186 4.453 4.640 -0.000 0.000 0.195 784 D C 2.134 178.379 176.300 -0.091 0.000 0.989 784 D CA 1.669 55.597 54.000 -0.119 0.000 0.827 784 D CB -0.199 40.558 40.800 -0.072 0.000 0.966 784 D HN 0.381 nan 8.370 nan 0.000 0.456 785 K N 1.004 121.348 120.400 -0.093 0.000 2.097 785 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 785 K C 0.826 177.375 176.600 -0.086 0.000 1.049 785 K CA 0.836 57.079 56.287 -0.074 0.000 0.933 785 K CB -0.023 32.437 32.500 -0.067 0.000 0.717 785 K HN -0.050 nan 8.250 nan 0.000 0.442 789 A N 0.029 122.820 122.820 -0.049 0.000 1.898 789 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 789 A C 2.103 179.660 177.584 -0.045 0.000 1.181 789 A CA 2.699 54.709 52.037 -0.045 0.000 0.620 789 A CB -1.076 17.890 19.000 -0.057 0.000 0.819 789 A HN 0.506 nan 8.150 nan 0.000 0.442 790 T N -0.078 114.437 114.554 -0.065 0.000 2.746 790 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 790 T C 2.259 176.938 174.700 -0.034 0.000 1.039 790 T CA 1.698 63.761 62.100 -0.061 0.000 1.142 790 T CB -0.280 68.538 68.868 -0.082 0.000 0.866 790 T HN 0.454 nan 8.240 nan 0.000 0.444 791 S N 1.141 116.823 115.700 -0.030 0.000 2.382 791 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 791 S C 2.517 177.111 174.600 -0.010 0.000 1.027 791 S CA 0.939 59.128 58.200 -0.017 0.000 0.991 791 S CB -0.437 62.753 63.200 -0.015 0.000 0.823 791 S HN 0.583 nan 8.310 nan 0.000 0.469 792 A N 1.289 124.103 122.820 -0.011 0.000 1.930 792 A HA 0.215 4.534 4.320 -0.000 0.000 0.217 792 A C 2.301 179.887 177.584 0.002 0.000 1.175 792 A CA 1.496 53.531 52.037 -0.004 0.000 0.627 792 A CB -0.887 18.110 19.000 -0.005 0.000 0.815 792 A HN 0.499 nan 8.150 nan 0.000 0.443 793 A N -0.106 122.715 122.820 0.002 0.000 1.969 793 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 793 A C 2.067 179.660 177.584 0.015 0.000 1.169 793 A CA 1.387 53.432 52.037 0.014 0.000 0.635 793 A CB -0.525 18.487 19.000 0.019 0.000 0.810 793 A HN 0.493 nan 8.150 nan 0.000 0.445 794 I N -0.548 120.027 120.570 0.007 0.000 2.286 794 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 794 I C 2.355 178.477 176.117 0.008 0.000 1.104 794 I CA 0.987 62.292 61.300 0.008 0.000 1.397 794 I CB -0.268 37.734 38.000 0.002 0.000 1.072 794 I HN 0.240 nan 8.210 nan 0.000 0.417 795 E N 0.540 120.744 120.200 0.006 0.000 2.106 795 E HA -0.260 4.089 4.350 -0.000 0.000 0.192 795 E C 1.642 178.248 176.600 0.009 0.000 0.984 795 E CA 1.344 57.748 56.400 0.007 0.000 0.806 795 E CB -0.398 29.304 29.700 0.005 0.000 0.750 795 E HN 0.441 nan 8.360 nan 0.000 0.458 796 D N 0.270 120.677 120.400 0.011 0.000 2.178 796 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 796 D C 1.774 178.084 176.300 0.016 0.000 0.980 796 D CA 1.377 55.385 54.000 0.014 0.000 0.842 796 D CB 0.050 40.860 40.800 0.017 0.000 0.948 796 D HN 0.132 nan 8.370 nan 0.000 0.472 797 A N -0.337 122.494 122.820 0.017 0.000 1.897 797 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 797 A C 2.464 180.057 177.584 0.015 0.000 1.181 797 A CA 1.254 53.302 52.037 0.019 0.000 0.620 797 A CB -0.746 18.267 19.000 0.021 0.000 0.821 797 A HN 0.186 nan 8.150 nan 0.000 0.443 798 V N 0.208 120.130 119.914 0.012 0.000 2.332 798 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 798 V C 2.666 178.766 176.094 0.011 0.000 1.055 798 V CA 2.379 64.685 62.300 0.010 0.000 1.038 798 V CB -0.823 31.005 31.823 0.008 0.000 0.651 798 V HN 0.535 nan 8.190 nan 0.000 0.450 799 R N -0.434 120.073 120.500 0.011 0.000 2.092 799 R HA -0.145 4.194 4.340 -0.000 0.000 0.231 799 R C 2.489 178.798 176.300 0.014 0.000 1.119 799 R CA 1.473 57.580 56.100 0.012 0.000 0.970 799 R CB -0.328 29.979 30.300 0.012 0.000 0.864 799 R HN 0.339 nan 8.270 nan 0.000 0.440 800 R N 1.247 121.756 120.500 0.016 0.000 2.075 800 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 800 R C 1.944 178.255 176.300 0.019 0.000 1.126 800 R CA 1.321 57.432 56.100 0.018 0.000 0.963 800 R CB -0.335 29.977 30.300 0.020 0.000 0.858 800 R HN 0.156 nan 8.270 nan 0.000 0.435 801 I N 0.438 121.018 120.570 0.017 0.000 2.202 801 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 801 I C 1.987 178.112 176.117 0.013 0.000 1.091 801 I CA 1.629 62.938 61.300 0.016 0.000 1.368 801 I CB -0.351 37.658 38.000 0.015 0.000 1.058 801 I HN 0.317 nan 8.210 nan 0.000 0.410 802 E N 0.408 120.615 120.200 0.011 0.000 2.110 802 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 802 E C 0.831 177.437 176.600 0.009 0.000 0.988 802 E CA 0.704 57.109 56.400 0.008 0.000 0.804 802 E CB -0.103 29.601 29.700 0.007 0.000 0.745 802 E HN 0.406 nan 8.360 nan 0.000 0.458 807 Q N 0.934 120.738 119.800 0.008 0.000 2.230 807 Q HA 0.214 4.554 4.340 -0.000 0.000 0.202 807 Q C 2.068 178.064 176.000 -0.007 0.000 0.963 807 Q CA 1.496 57.320 55.803 0.035 0.000 0.866 807 Q CB 0.072 28.829 28.738 0.032 0.000 0.931 807 Q HN 0.423 nan 8.270 nan 0.000 0.452 808 A N 1.369 124.167 122.820 -0.037 0.000 1.933 808 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 808 A C 2.018 179.556 177.584 -0.076 0.000 1.175 808 A CA 1.505 53.515 52.037 -0.045 0.000 0.628 808 A CB -0.441 18.539 19.000 -0.033 0.000 0.814 808 A HN 0.223 nan 8.150 nan 0.000 0.444 809 R N -0.919 119.491 120.500 -0.151 0.000 2.200 809 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 809 R C 0.558 176.675 176.300 -0.305 0.000 1.127 809 R CA 1.537 57.482 56.100 -0.258 0.000 0.989 809 R CB -0.249 29.819 30.300 -0.386 0.000 0.869 809 R HN 0.603 nan 8.270 nan 0.000 0.459 810 H N -1.647 117.413 119.070 -0.016 0.000 2.472 810 H HA 0.406 4.962 4.556 -0.000 0.000 0.287 810 H C 0.019 175.330 175.328 -0.029 0.000 1.112 810 H CA 0.490 56.527 56.048 -0.019 0.000 1.021 810 H CB 1.279 31.031 29.762 -0.016 0.000 1.635 810 H HN 0.378 nan 8.280 nan 0.000 0.559 811 A N 0.097 122.941 122.820 0.040 0.000 1.704 811 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 811 A C 1.055 178.632 177.584 -0.012 0.000 1.792 811 A CA 0.547 52.583 52.037 -0.001 0.000 1.264 811 A CB 0.329 19.303 19.000 -0.044 0.000 1.235 811 A HN 0.286 nan 8.150 nan 0.000 0.440 812 S N -0.416 115.274 115.700 -0.016 0.000 2.806 812 S HA 0.845 5.315 4.470 -0.000 0.000 0.315 812 S C -0.178 174.416 174.600 -0.010 0.000 1.127 812 S CA 0.408 58.601 58.200 -0.011 0.000 0.918 812 S CB 1.571 64.766 63.200 -0.009 0.000 1.240 812 S HN 1.701 nan 8.310 nan 0.000 0.552 813 S N -1.639 114.058 115.700 -0.005 0.000 2.615 813 S HA 0.786 5.256 4.470 -0.000 0.000 0.268 813 S C 0.361 174.959 174.600 -0.003 0.000 1.146 813 S CA -0.275 57.921 58.200 -0.007 0.000 0.818 813 S CB 0.330 63.529 63.200 -0.002 0.000 1.111 813 S HN 2.634 nan 8.310 nan 0.000 0.465 814 G N 0.452 109.249 108.800 -0.005 0.000 2.539 814 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.256 814 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.256 814 G C 0.677 175.575 174.900 -0.002 0.000 1.233 814 G CA 0.243 45.341 45.100 -0.003 0.000 0.936 814 G HN 1.672 nan 8.290 nan 0.000 0.571 815 V N 1.447 121.360 119.914 -0.001 0.000 2.332 815 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 815 V C 2.903 178.999 176.094 0.003 0.000 1.055 815 V CA 3.222 65.521 62.300 -0.002 0.000 1.038 815 V CB -0.719 31.102 31.823 -0.003 0.000 0.651 815 V HN 0.835 nan 8.190 nan 0.000 0.450 816 K N -0.047 120.361 120.400 0.014 0.000 2.026 816 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 816 K C 2.142 178.760 176.600 0.030 0.000 1.048 816 K CA 1.828 58.135 56.287 0.033 0.000 0.929 816 K CB -0.295 32.229 32.500 0.041 0.000 0.713 816 K HN 0.341 nan 8.250 nan 0.000 0.439 817 L N 1.947 123.176 121.223 0.011 0.000 2.017 817 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 817 L C 2.329 179.198 176.870 -0.002 0.000 1.073 817 L CA 1.940 56.780 54.840 -0.000 0.000 0.745 817 L CB -0.645 41.404 42.059 -0.016 0.000 0.894 817 L HN 0.367 nan 8.230 nan 0.000 0.432 818 E N -0.533 119.664 120.200 -0.005 0.000 2.058 818 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 818 E C 2.115 178.711 176.600 -0.006 0.000 0.997 818 E CA 2.350 58.745 56.400 -0.008 0.000 0.801 818 E CB -0.164 29.529 29.700 -0.011 0.000 0.746 818 E HN 0.511 nan 8.360 nan 0.000 0.450 819 V N -0.093 119.818 119.914 -0.005 0.000 2.427 819 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 819 V C 1.843 177.944 176.094 0.011 0.000 1.051 819 V CA 1.950 64.241 62.300 -0.014 0.000 1.048 819 V CB -0.800 30.999 31.823 -0.040 0.000 0.666 819 V HN 0.119 nan 8.190 nan 0.000 0.456 820 N N 0.589 119.314 118.700 0.042 0.000 2.244 820 N HA -0.108 4.631 4.740 -0.000 0.000 0.183 820 N C 1.871 177.402 175.510 0.035 0.000 1.016 820 N CA 1.569 54.660 53.050 0.069 0.000 0.866 820 N CB -0.367 38.165 38.487 0.075 0.000 0.980 820 N HN 0.594 nan 8.380 nan 0.000 0.430 821 E N 0.786 120.994 120.200 0.013 0.000 2.106 821 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 821 E C 1.946 178.548 176.600 0.003 0.000 0.984 821 E CA 0.597 56.998 56.400 0.002 0.000 0.806 821 E CB -0.059 29.635 29.700 -0.010 0.000 0.750 821 E HN 0.419 nan 8.360 nan 0.000 0.458 822 R N 0.294 120.794 120.500 0.000 0.000 2.075 822 R HA -0.012 4.327 4.340 -0.000 0.000 0.232 822 R C 2.568 178.869 176.300 0.001 0.000 1.126 822 R CA 0.928 57.025 56.100 -0.005 0.000 0.963 822 R CB -0.304 29.988 30.300 -0.014 0.000 0.858 822 R HN 0.175 nan 8.270 nan 0.000 0.435 823 I N 0.993 121.570 120.570 0.011 0.000 2.202 823 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 823 I C 2.253 178.386 176.117 0.026 0.000 1.091 823 I CA 1.291 62.605 61.300 0.024 0.000 1.368 823 I CB -0.277 37.763 38.000 0.066 0.000 1.058 823 I HN 0.133 nan 8.210 nan 0.000 0.410 824 L N 0.430 121.670 121.223 0.029 0.000 2.127 824 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 824 L C 2.003 178.880 176.870 0.012 0.000 1.089 824 L CA 1.640 56.493 54.840 0.021 0.000 0.757 824 L CB -0.755 41.315 42.059 0.018 0.000 0.899 824 L HN 0.321 nan 8.230 nan 0.000 0.434 825 N N -0.753 117.952 118.700 0.007 0.000 2.270 825 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 825 N C 2.054 177.565 175.510 0.002 0.000 1.016 825 N CA 1.239 54.291 53.050 0.003 0.000 0.870 825 N CB -0.022 38.465 38.487 -0.001 0.000 0.979 825 N HN 0.302 nan 8.380 nan 0.000 0.431 826 S N -0.612 115.089 115.700 0.001 0.000 2.402 826 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 826 S C 2.133 176.733 174.600 0.000 0.000 1.021 826 S CA 0.667 58.866 58.200 -0.002 0.000 0.974 826 S CB -0.807 62.390 63.200 -0.006 0.000 0.800 826 S HN 0.375 nan 8.310 nan 0.000 0.484 827 C N 1.720 121.023 119.300 0.005 0.000 2.440 827 C HA 0.007 4.467 4.460 -0.000 0.000 0.278 827 C C 3.110 178.104 174.990 0.006 0.000 1.295 827 C CA 1.285 60.307 59.018 0.006 0.000 1.738 827 C CB -1.690 26.057 27.740 0.013 0.000 1.987 827 C HN 0.685 nan 8.230 nan 0.000 0.492 828 T N 0.605 115.163 114.554 0.006 0.000 2.777 828 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 828 T C 1.274 175.976 174.700 0.004 0.000 1.040 828 T CA 1.591 63.694 62.100 0.006 0.000 1.141 828 T CB -0.371 68.500 68.868 0.005 0.000 0.868 828 T HN 0.490 nan 8.240 nan 0.000 0.444 829 D N 0.678 121.079 120.400 0.002 0.000 2.178 829 D HA 0.038 4.677 4.640 -0.000 0.000 0.202 829 D C 1.002 177.303 176.300 0.002 0.000 0.974 829 D CA 0.240 54.241 54.000 0.001 0.000 0.841 829 D CB -0.449 40.351 40.800 -0.000 0.000 0.953 829 D HN 0.258 nan 8.370 nan 0.000 0.478 833 A N 1.572 124.394 122.820 0.003 0.000 1.930 833 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 833 A C 1.968 179.555 177.584 0.004 0.000 1.175 833 A CA 1.199 53.238 52.037 0.003 0.000 0.627 833 A CB -0.497 18.506 19.000 0.004 0.000 0.815 833 A HN 0.218 nan 8.150 nan 0.000 0.443 834 I N -0.812 119.761 120.570 0.005 0.000 2.353 834 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 834 I C 2.659 178.778 176.117 0.003 0.000 1.119 834 I CA 1.344 62.648 61.300 0.006 0.000 1.417 834 I CB -0.304 37.701 38.000 0.008 0.000 1.078 834 I HN 0.425 nan 8.210 nan 0.000 0.421 835 R N 1.241 121.743 120.500 0.002 0.000 2.094 835 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 835 R C 2.344 178.644 176.300 0.000 0.000 1.137 835 R CA 1.862 57.962 56.100 0.001 0.000 0.943 835 R CB -0.479 29.821 30.300 0.001 0.000 0.850 835 R HN 0.220 nan 8.270 nan 0.000 0.433 836 L N 1.308 122.531 121.223 0.001 0.000 2.046 836 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 836 L C 2.411 179.282 176.870 0.003 0.000 1.077 836 L CA 1.425 56.265 54.840 -0.000 0.000 0.747 836 L CB -0.547 41.511 42.059 -0.003 0.000 0.896 836 L HN 0.364 nan 8.230 nan 0.000 0.432 837 L N -1.801 119.425 121.223 0.004 0.000 2.083 837 L HA -0.181 4.158 4.340 -0.000 0.000 0.209 837 L C 2.217 179.091 176.870 0.008 0.000 1.083 837 L CA 1.202 56.047 54.840 0.008 0.000 0.752 837 L CB -0.146 41.919 42.059 0.009 0.000 0.899 837 L HN 0.063 nan 8.230 nan 0.000 0.433 838 V N -0.630 119.285 119.914 0.001 0.000 2.453 838 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 838 V C 2.509 178.603 176.094 0.001 0.000 1.048 838 V CA 2.144 64.442 62.300 -0.005 0.000 1.049 838 V CB -0.617 31.197 31.823 -0.014 0.000 0.672 838 V HN 0.507 nan 8.190 nan 0.000 0.457 839 T N -0.334 114.222 114.554 0.004 0.000 2.746 839 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 839 T C 1.970 176.681 174.700 0.019 0.000 1.039 839 T CA 2.133 64.239 62.100 0.009 0.000 1.142 839 T CB -0.334 68.538 68.868 0.006 0.000 0.866 839 T HN 0.524 nan 8.240 nan 0.000 0.444 840 T N 1.255 115.821 114.554 0.019 0.000 2.867 840 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 840 T C 2.283 177.011 174.700 0.048 0.000 1.057 840 T CA 1.319 63.438 62.100 0.032 0.000 1.136 840 T CB -0.356 68.527 68.868 0.025 0.000 0.874 840 T HN 0.362 nan 8.240 nan 0.000 0.466 841 S N 0.571 116.294 115.700 0.038 0.000 2.368 841 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 841 S C 2.205 176.837 174.600 0.053 0.000 1.029 841 S CA 1.702 59.929 58.200 0.045 0.000 0.988 841 S CB -0.664 62.548 63.200 0.019 0.000 0.838 841 S HN 0.509 nan 8.310 nan 0.000 0.462 842 T N 1.353 115.929 114.554 0.036 0.000 2.788 842 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 842 T C 2.076 176.818 174.700 0.069 0.000 1.044 842 T CA 1.560 63.686 62.100 0.042 0.000 1.139 842 T CB -0.453 68.428 68.868 0.022 0.000 0.867 842 T HN 0.403 nan 8.240 nan 0.000 0.454 843 S N 1.233 116.971 115.700 0.064 0.000 2.383 843 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 843 S C 1.909 176.564 174.600 0.092 0.000 1.026 843 S CA 0.548 58.790 58.200 0.070 0.000 0.981 843 S CB -0.392 62.845 63.200 0.062 0.000 0.818 843 S HN 0.279 nan 8.310 nan 0.000 0.472 844 L N 1.894 123.182 121.223 0.108 0.000 2.056 844 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 844 L C 2.152 179.131 176.870 0.183 0.000 1.078 844 L CA 1.737 56.658 54.840 0.135 0.000 0.749 844 L CB -0.766 41.379 42.059 0.143 0.000 0.901 844 L HN 0.231 nan 8.230 nan 0.000 0.433 845 Q N -0.485 119.445 119.800 0.217 0.000 2.084 845 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 845 Q C 2.192 178.364 176.000 0.287 0.000 0.978 845 Q CA 2.021 58.036 55.803 0.354 0.000 0.844 845 Q CB -0.145 28.739 28.738 0.244 0.000 0.898 845 Q HN 0.497 nan 8.270 nan 0.000 0.426 846 K N 0.260 120.762 120.400 0.169 0.000 2.148 846 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 846 K C 2.022 178.628 176.600 0.010 0.000 1.050 846 K CA 0.771 57.114 56.287 0.094 0.000 0.942 846 K CB 0.074 32.620 32.500 0.077 0.000 0.724 846 K HN 0.130 nan 8.250 nan 0.000 0.446 847 E N 1.296 121.511 120.200 0.024 0.000 2.107 847 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 847 E C 1.901 178.444 176.600 -0.096 0.000 0.982 847 E CA 0.794 57.176 56.400 -0.031 0.000 0.809 847 E CB 0.064 29.769 29.700 0.007 0.000 0.756 847 E HN 0.275 nan 8.360 nan 0.000 0.459 848 I N 0.324 120.865 120.570 -0.048 0.000 2.179 848 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 848 I C 2.493 178.357 176.117 -0.422 0.000 1.088 848 I CA 0.731 61.944 61.300 -0.145 0.000 1.357 848 I CB -0.198 37.782 38.000 -0.033 0.000 1.051 848 I HN -0.029 nan 8.210 nan 0.000 0.409 849 V N 0.441 120.110 119.914 -0.407 0.000 2.358 849 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 849 V C 2.473 178.135 176.094 -0.720 0.000 1.047 849 V CA 1.662 63.444 62.300 -0.864 0.000 1.035 849 V CB -0.544 31.003 31.823 -0.459 0.000 0.658 849 V HN 0.378 nan 8.190 nan 0.000 0.452 850 E N -0.340 119.637 120.200 -0.372 0.000 2.150 850 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 850 E C 2.449 178.882 176.600 -0.277 0.000 0.985 850 E CA 1.414 57.655 56.400 -0.265 0.000 0.814 850 E CB -0.336 29.273 29.700 -0.152 0.000 0.752 850 E HN 0.517 nan 8.360 nan 0.000 0.466 851 S N -0.739 114.780 115.700 -0.301 0.000 2.436 851 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 851 S C 1.701 176.141 174.600 -0.266 0.000 1.014 851 S CA 1.170 59.219 58.200 -0.251 0.000 0.950 851 S CB 0.071 63.137 63.200 -0.223 0.000 0.784 851 S HN 0.325 nan 8.310 nan 0.000 0.504 852 G N 0.800 109.344 108.800 -0.427 0.000 3.062 852 G HA2 0.112 4.072 3.960 -0.000 0.000 0.228 852 G HA3 0.112 4.072 3.960 -0.000 0.000 0.228 852 G C 1.240 176.010 174.900 -0.217 0.000 1.094 852 G CA -0.054 44.878 45.100 -0.281 0.000 0.782 852 G HN 0.601 nan 8.290 nan 0.000 0.541 853 R N 0.120 120.369 120.500 -0.418 0.000 2.189 853 R HA 0.312 4.652 4.340 -0.000 0.000 0.218 853 R C 1.871 178.151 176.300 -0.033 0.000 1.074 853 R CA 0.975 56.996 56.100 -0.133 0.000 0.991 853 R CB -0.511 29.664 30.300 -0.208 0.000 0.883 853 R HN 0.300 nan 8.270 nan 0.000 0.457 854 G N 1.057 109.812 108.800 -0.074 0.000 2.646 854 G HA2 -0.481 3.478 3.960 -0.000 0.000 0.324 854 G HA3 -0.481 3.478 3.960 -0.000 0.000 0.324 854 G C 0.963 175.846 174.900 -0.029 0.000 1.195 854 G CA 0.993 46.068 45.100 -0.042 0.000 0.976 854 G HN 0.672 nan 8.290 nan 0.000 0.546 855 A N 0.701 123.515 122.820 -0.009 0.000 2.308 855 A HA 0.779 5.099 4.320 -0.000 0.000 0.217 855 A C 1.368 178.957 177.584 0.008 0.000 1.216 855 A CA 1.584 53.619 52.037 -0.004 0.000 0.864 855 A CB -0.397 18.602 19.000 -0.001 0.000 0.902 855 A HN 2.201 nan 8.150 nan 0.000 0.499 856 A N 0.300 123.132 122.820 0.020 0.000 2.304 856 A HA 0.567 4.886 4.320 -0.000 0.000 0.271 856 A C 0.880 178.486 177.584 0.037 0.000 1.091 856 A CA 0.344 52.406 52.037 0.041 0.000 0.812 856 A CB -0.096 18.951 19.000 0.078 0.000 1.056 856 A HN 0.646 nan 8.150 nan 0.000 0.489 857 T N -0.894 113.692 114.554 0.052 0.000 2.816 857 T HA 0.264 4.614 4.350 -0.000 0.000 0.282 857 T C 0.898 175.645 174.700 0.079 0.000 0.993 857 T CA 0.004 62.136 62.100 0.053 0.000 0.994 857 T CB 0.548 69.453 68.868 0.061 0.000 1.025 857 T HN 0.642 nan 8.240 nan 0.000 0.529 858 Q N -0.159 119.689 119.800 0.080 0.000 2.061 858 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 858 Q C 2.475 178.619 176.000 0.239 0.000 0.984 858 Q CA 1.842 57.706 55.803 0.101 0.000 0.846 858 Q CB -0.285 28.549 28.738 0.160 0.000 0.902 858 Q HN 0.882 nan 8.270 nan 0.000 0.421 859 Q N 1.133 121.081 119.800 0.247 0.000 2.133 859 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 859 Q C 1.646 177.775 176.000 0.216 0.000 0.991 859 Q CA 1.801 57.757 55.803 0.255 0.000 0.867 859 Q CB 0.042 28.868 28.738 0.147 0.000 0.911 859 Q HN 0.430 nan 8.270 nan 0.000 0.417 860 E N -0.430 119.862 120.200 0.154 0.000 2.051 860 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 860 E C 1.749 178.420 176.600 0.118 0.000 0.991 860 E CA 1.156 57.625 56.400 0.115 0.000 0.799 860 E CB -0.258 29.496 29.700 0.090 0.000 0.748 860 E HN 0.392 nan 8.360 nan 0.000 0.449 861 F N 0.442 120.381 119.950 -0.018 0.000 2.134 861 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 861 F C 1.813 177.608 175.800 -0.009 0.000 1.097 861 F CA 1.374 59.327 58.000 -0.078 0.000 1.264 861 F CB -0.167 38.712 39.000 -0.201 0.000 1.001 861 F HN -0.014 nan 8.300 nan 0.000 0.479 862 Y N 0.210 120.618 120.300 0.179 0.000 2.163 862 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 862 Y C 2.647 178.555 175.900 0.013 0.000 1.136 862 Y CA 1.204 59.380 58.100 0.125 0.000 1.147 862 Y CB -1.435 37.121 38.460 0.159 0.000 0.987 862 Y HN 0.128 nan 8.280 nan 0.000 0.509 863 A N 0.249 123.176 122.820 0.178 0.000 1.908 863 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 863 A C 2.169 179.761 177.584 0.014 0.000 1.181 863 A CA 1.917 54.004 52.037 0.083 0.000 0.627 863 A CB -0.536 18.506 19.000 0.069 0.000 0.818 863 A HN 0.403 nan 8.150 nan 0.000 0.445 864 K N -0.487 119.883 120.400 -0.049 0.000 2.365 864 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 864 K C -0.073 176.431 176.600 -0.160 0.000 1.045 864 K CA 0.650 56.874 56.287 -0.106 0.000 0.962 864 K CB -0.013 32.408 32.500 -0.132 0.000 0.759 864 K HN 0.360 nan 8.250 nan 0.000 0.469 865 N N 0.888 119.469 118.700 -0.197 0.000 2.699 865 N HA 0.022 4.761 4.740 -0.000 0.000 0.317 865 N C 0.576 176.131 175.510 0.075 0.000 1.661 865 N CA 0.032 52.998 53.050 -0.140 0.000 0.979 865 N CB 1.265 39.530 38.487 -0.370 0.000 1.329 865 N HN 0.083 nan 8.380 nan 0.000 0.497 866 S N 0.880 116.609 115.700 0.050 0.000 2.383 866 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 866 S C 2.128 176.776 174.600 0.081 0.000 1.030 866 S CA 0.639 58.881 58.200 0.071 0.000 1.002 866 S CB -0.016 63.205 63.200 0.034 0.000 0.829 866 S HN 0.418 nan 8.310 nan 0.000 0.467 867 R N 0.714 121.266 120.500 0.087 0.000 2.070 867 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 867 R C 1.996 178.385 176.300 0.148 0.000 1.137 867 R CA 1.555 57.710 56.100 0.091 0.000 0.945 867 R CB -1.768 28.580 30.300 0.081 0.000 0.845 867 R HN 0.609 nan 8.270 nan 0.000 0.430 868 W N 3.080 124.378 121.300 -0.003 0.000 2.335 868 W HA -0.150 4.510 4.660 -0.000 0.000 0.311 868 W C 1.953 178.500 176.519 0.047 0.000 1.213 868 W CA 2.846 60.205 57.345 0.023 0.000 1.274 868 W CB -0.619 28.856 29.460 0.025 0.000 1.148 868 W HN 0.186 nan 8.180 nan 0.000 0.498 869 T N 0.611 115.244 114.554 0.133 0.000 2.720 869 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 869 T C 1.445 176.048 174.700 -0.162 0.000 1.037 869 T CA 1.973 64.021 62.100 -0.086 0.000 1.144 869 T CB -0.387 68.543 68.868 0.103 0.000 0.864 869 T HN 0.312 nan 8.240 nan 0.000 0.444 870 E N 0.447 120.604 120.200 -0.071 0.000 2.110 870 E HA -0.046 4.303 4.350 -0.000 0.000 0.193 870 E C 2.562 179.096 176.600 -0.110 0.000 0.988 870 E CA 0.797 57.148 56.400 -0.081 0.000 0.804 870 E CB -0.338 29.342 29.700 -0.033 0.000 0.745 870 E HN 0.550 nan 8.360 nan 0.000 0.458 871 G N 1.146 109.881 108.800 -0.108 0.000 2.422 871 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 871 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 871 G C 1.562 176.350 174.900 -0.187 0.000 1.146 871 G CA 0.390 45.422 45.100 -0.113 0.000 0.769 871 G HN 0.082 nan 8.290 nan 0.000 0.547 872 L N -0.010 121.027 121.223 -0.310 0.000 2.017 872 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 872 L C 2.863 179.584 176.870 -0.248 0.000 1.073 872 L CA 0.821 55.458 54.840 -0.339 0.000 0.745 872 L CB -0.396 41.354 42.059 -0.515 0.000 0.894 872 L HN 0.189 nan 8.230 nan 0.000 0.432 873 I N -0.249 120.180 120.570 -0.236 0.000 2.179 873 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 873 I C 2.837 178.830 176.117 -0.207 0.000 1.088 873 I CA 1.749 62.922 61.300 -0.210 0.000 1.357 873 I CB -0.334 37.555 38.000 -0.185 0.000 1.051 873 I HN 0.361 nan 8.210 nan 0.000 0.409 874 S N 1.130 116.725 115.700 -0.175 0.000 2.368 874 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 874 S C 2.216 176.712 174.600 -0.174 0.000 1.029 874 S CA 0.770 58.868 58.200 -0.170 0.000 0.988 874 S CB -0.551 62.586 63.200 -0.104 0.000 0.838 874 S HN 0.386 nan 8.310 nan 0.000 0.462 875 A N 1.445 124.180 122.820 -0.142 0.000 1.930 875 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 875 A C 2.443 179.942 177.584 -0.142 0.000 1.175 875 A CA 1.761 53.729 52.037 -0.115 0.000 0.627 875 A CB -1.347 17.599 19.000 -0.090 0.000 0.815 875 A HN 0.577 nan 8.150 nan 0.000 0.443 876 S N -0.509 115.088 115.700 -0.172 0.000 2.356 876 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 876 S C 2.173 176.629 174.600 -0.240 0.000 1.032 876 S CA 2.054 60.149 58.200 -0.175 0.000 1.005 876 S CB -0.292 62.802 63.200 -0.177 0.000 0.867 876 S HN 0.460 nan 8.310 nan 0.000 0.449 877 K N 1.721 121.915 120.400 -0.344 0.000 2.074 877 K HA 0.053 4.373 4.320 -0.000 0.000 0.209 877 K C 1.971 178.153 176.600 -0.696 0.000 1.048 877 K CA 1.770 57.694 56.287 -0.604 0.000 0.926 877 K CB -1.051 31.004 32.500 -0.741 0.000 0.713 877 K HN 0.357 nan 8.250 nan 0.000 0.444 878 A N -0.218 122.360 122.820 -0.403 0.000 1.930 878 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 878 A C 2.328 179.897 177.584 -0.025 0.000 1.175 878 A CA 1.667 53.626 52.037 -0.130 0.000 0.627 878 A CB -0.595 18.390 19.000 -0.023 0.000 0.815 878 A HN 0.123 nan 8.150 nan 0.000 0.443 879 V N -0.105 119.765 119.914 -0.074 0.000 2.358 879 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 879 V C 2.826 178.916 176.094 -0.006 0.000 1.047 879 V CA 1.885 64.171 62.300 -0.024 0.000 1.035 879 V CB -1.425 30.374 31.823 -0.040 0.000 0.658 879 V HN 0.598 nan 8.190 nan 0.000 0.452 880 G N -0.840 107.919 108.800 -0.069 0.000 2.459 880 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 880 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 880 G C 1.286 176.259 174.900 0.122 0.000 1.183 880 G CA 0.949 46.032 45.100 -0.029 0.000 0.776 880 G HN 0.494 nan 8.290 nan 0.000 0.552 881 W N 1.290 122.584 121.300 -0.011 0.000 2.342 881 W HA 0.020 4.680 4.660 -0.000 0.000 0.297 881 W C 2.728 179.243 176.519 -0.006 0.000 1.213 881 W CA 0.686 58.025 57.345 -0.009 0.000 1.251 881 W CB -1.266 28.188 29.460 -0.009 0.000 1.136 881 W HN 0.259 nan 8.180 nan 0.000 0.526 882 G N 0.197 109.131 108.800 0.223 0.000 2.422 882 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 882 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 882 G C 1.796 176.749 174.900 0.089 0.000 1.146 882 G CA 1.821 46.998 45.100 0.128 0.000 0.769 882 G HN 0.265 nan 8.290 nan 0.000 0.547 883 A N 0.282 123.151 122.820 0.081 0.000 1.877 883 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 883 A C 2.532 180.151 177.584 0.059 0.000 1.186 883 A CA 2.429 54.500 52.037 0.057 0.000 0.620 883 A CB -0.984 18.043 19.000 0.045 0.000 0.822 883 A HN 0.281 nan 8.150 nan 0.000 0.443 884 T N -0.186 114.419 114.554 0.083 0.000 2.788 884 T HA -0.177 4.172 4.350 -0.000 0.000 0.268 884 T C 2.085 176.809 174.700 0.040 0.000 1.044 884 T CA 1.710 63.850 62.100 0.067 0.000 1.139 884 T CB -0.235 68.689 68.868 0.094 0.000 0.867 884 T HN 0.582 nan 8.240 nan 0.000 0.454 885 Q N 0.091 119.919 119.800 0.047 0.000 2.050 885 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 885 Q C 2.362 178.372 176.000 0.018 0.000 0.980 885 Q CA 1.187 57.002 55.803 0.021 0.000 0.840 885 Q CB -0.312 28.445 28.738 0.032 0.000 0.898 885 Q HN 0.421 nan 8.270 nan 0.000 0.424 886 L N 0.005 121.245 121.223 0.027 0.000 2.083 886 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 886 L C 2.123 179.003 176.870 0.016 0.000 1.083 886 L CA 0.791 55.643 54.840 0.019 0.000 0.752 886 L CB -0.069 42.002 42.059 0.020 0.000 0.899 886 L HN 0.055 nan 8.230 nan 0.000 0.433 887 V N -0.130 119.796 119.914 0.019 0.000 2.295 887 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 887 V C 2.506 178.607 176.094 0.012 0.000 1.049 887 V CA 1.994 64.305 62.300 0.018 0.000 1.024 887 V CB -0.491 31.345 31.823 0.021 0.000 0.648 887 V HN 0.542 nan 8.190 nan 0.000 0.447 888 E N 0.863 121.066 120.200 0.005 0.000 2.077 888 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 888 E C 2.089 178.682 176.600 -0.011 0.000 0.989 888 E CA 1.776 58.170 56.400 -0.009 0.000 0.800 888 E CB -0.482 29.205 29.700 -0.022 0.000 0.746 888 E HN 0.508 nan 8.360 nan 0.000 0.452 889 A N 0.686 123.500 122.820 -0.009 0.000 1.930 889 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 889 A C 2.434 180.011 177.584 -0.013 0.000 1.175 889 A CA 1.965 53.994 52.037 -0.014 0.000 0.627 889 A CB -0.970 18.026 19.000 -0.006 0.000 0.815 889 A HN 0.404 nan 8.150 nan 0.000 0.443 890 A N -0.007 122.816 122.820 0.004 0.000 1.898 890 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 890 A C 1.809 179.401 177.584 0.013 0.000 1.181 890 A CA 2.038 54.083 52.037 0.012 0.000 0.620 890 A CB -0.741 18.273 19.000 0.023 0.000 0.819 890 A HN 0.609 nan 8.150 nan 0.000 0.442 891 D N -0.756 119.660 120.400 0.027 0.000 2.097 891 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 891 D C 1.919 178.290 176.300 0.119 0.000 0.989 891 D CA 1.439 55.478 54.000 0.066 0.000 0.827 891 D CB 0.070 40.908 40.800 0.064 0.000 0.966 891 D HN 0.118 nan 8.370 nan 0.000 0.456 892 K N 0.263 120.695 120.400 0.055 0.000 2.057 892 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 892 K C 2.155 178.765 176.600 0.017 0.000 1.049 892 K CA 0.511 56.830 56.287 0.053 0.000 0.931 892 K CB -0.999 31.483 32.500 -0.030 0.000 0.714 892 K HN 0.207 nan 8.250 nan 0.000 0.440 893 V N 0.639 120.502 119.914 -0.084 0.000 2.407 893 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 893 V C 2.148 178.130 176.094 -0.187 0.000 1.041 893 V CA 1.106 63.262 62.300 -0.241 0.000 1.040 893 V CB 0.091 31.633 31.823 -0.469 0.000 0.671 893 V HN -0.019 nan 8.190 nan 0.000 0.455 894 V N 0.055 119.920 119.914 -0.082 0.000 2.379 894 V HA -0.111 4.008 4.120 -0.000 0.000 0.245 894 V C 2.062 178.119 176.094 -0.062 0.000 1.044 894 V CA 2.092 64.369 62.300 -0.039 0.000 1.036 894 V CB -0.316 31.510 31.823 0.004 0.000 0.664 894 V HN 0.487 nan 8.190 nan 0.000 0.453 895 L N -2.021 119.158 121.223 -0.074 0.000 2.664 895 L HA 0.297 4.637 4.340 -0.000 0.000 0.233 895 L C 1.220 177.751 176.870 -0.565 0.000 1.113 895 L CA 0.105 54.792 54.840 -0.255 0.000 0.896 895 L CB -0.115 41.799 42.059 -0.241 0.000 1.163 895 L HN 0.423 nan 8.230 nan 0.000 0.497 896 H N -1.087 117.953 119.070 -0.049 0.000 4.229 896 H HA 0.243 4.798 4.556 -0.000 0.000 0.422 896 H C 0.452 175.741 175.328 -0.064 0.000 1.416 896 H CA 0.433 56.453 56.048 -0.047 0.000 0.985 896 H CB 0.669 30.406 29.762 -0.042 0.000 1.019 896 H HN -0.160 nan 8.280 nan 0.000 0.780 897 T N -1.179 113.436 114.554 0.102 0.000 3.134 897 T HA 0.294 4.644 4.350 -0.000 0.000 0.260 897 T C 0.932 175.612 174.700 -0.034 0.000 1.027 897 T CA -0.024 62.081 62.100 0.009 0.000 0.913 897 T CB -0.405 68.471 68.868 0.014 0.000 1.046 897 T HN 0.581 nan 8.240 nan 0.000 0.553 898 G N 1.302 110.074 108.800 -0.047 0.000 2.684 898 G HA2 0.415 4.375 3.960 -0.000 0.000 0.255 898 G HA3 0.415 4.375 3.960 -0.000 0.000 0.255 898 G C -0.528 174.284 174.900 -0.148 0.000 1.219 898 G CA -0.827 44.224 45.100 -0.081 0.000 0.901 898 G HN 0.474 nan 8.290 nan 0.000 0.548 899 K N -0.577 119.755 120.400 -0.114 0.000 2.110 899 K HA 0.237 4.556 4.320 -0.000 0.000 0.263 899 K C 0.192 176.718 176.600 -0.123 0.000 0.975 899 K CA -0.609 55.613 56.287 -0.109 0.000 0.895 899 K CB 1.535 34.024 32.500 -0.018 0.000 1.060 899 K HN 0.473 nan 8.250 nan 0.000 0.448 900 Y N 1.431 121.736 120.300 0.007 0.000 2.352 900 Y HA -0.174 4.375 4.550 -0.000 0.000 0.292 900 Y C 1.698 177.599 175.900 0.002 0.000 1.136 900 Y CA 1.232 59.334 58.100 0.003 0.000 1.227 900 Y CB -0.046 38.415 38.460 0.002 0.000 0.991 900 Y HN 0.713 nan 8.280 nan 0.000 0.545 901 E N -0.167 120.118 120.200 0.143 0.000 2.077 901 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 901 E C 2.065 178.703 176.600 0.064 0.000 0.989 901 E CA 1.383 57.839 56.400 0.093 0.000 0.800 901 E CB -0.105 29.637 29.700 0.070 0.000 0.746 901 E HN 0.283 nan 8.360 nan 0.000 0.452 902 E N 0.234 120.458 120.200 0.038 0.000 2.110 902 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 902 E C 1.739 178.352 176.600 0.022 0.000 0.988 902 E CA 0.543 56.955 56.400 0.021 0.000 0.804 902 E CB -0.185 29.513 29.700 -0.003 0.000 0.745 902 E HN 0.187 nan 8.360 nan 0.000 0.458 903 L N 0.190 121.431 121.223 0.030 0.000 2.093 903 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 903 L C 2.076 178.949 176.870 0.004 0.000 1.085 903 L CA 1.485 56.342 54.840 0.029 0.000 0.755 903 L CB -0.439 41.660 42.059 0.067 0.000 0.904 903 L HN 0.241 nan 8.230 nan 0.000 0.435 904 I N -1.703 118.874 120.570 0.012 0.000 2.226 904 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 904 I C 2.261 178.333 176.117 -0.076 0.000 1.100 904 I CA 1.074 62.339 61.300 -0.058 0.000 1.374 904 I CB -0.252 37.752 38.000 0.007 0.000 1.057 904 I HN 0.069 nan 8.210 nan 0.000 0.413 905 V N -0.058 119.878 119.914 0.038 0.000 2.307 905 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 905 V C 2.512 178.642 176.094 0.061 0.000 1.045 905 V CA 1.706 64.064 62.300 0.097 0.000 1.024 905 V CB -0.623 31.248 31.823 0.080 0.000 0.651 905 V HN 0.555 nan 8.190 nan 0.000 0.449 906 C N -0.108 119.206 119.300 0.025 0.000 2.419 906 C HA -0.120 4.340 4.460 -0.000 0.000 0.281 906 C C 3.108 178.102 174.990 0.007 0.000 1.336 906 C CA 1.353 60.385 59.018 0.023 0.000 1.770 906 C CB -1.131 26.618 27.740 0.015 0.000 1.929 906 C HN 0.609 nan 8.230 nan 0.000 0.509 907 S N -0.488 115.181 115.700 -0.052 0.000 2.371 907 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 907 S C 1.690 176.252 174.600 -0.063 0.000 1.029 907 S CA 1.051 59.196 58.200 -0.091 0.000 0.978 907 S CB -0.430 62.661 63.200 -0.181 0.000 0.833 907 S HN 0.672 nan 8.310 nan 0.000 0.466 908 H N 1.618 120.704 119.070 0.026 0.000 2.387 908 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 908 H C 2.137 177.481 175.328 0.026 0.000 1.090 908 H CA 1.192 57.254 56.048 0.024 0.000 1.332 908 H CB -0.286 29.489 29.762 0.022 0.000 1.386 908 H HN 0.537 nan 8.280 nan 0.000 0.516 909 E N 0.232 120.519 120.200 0.145 0.000 2.106 909 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 909 E C 2.293 178.941 176.600 0.078 0.000 0.984 909 E CA 0.449 56.909 56.400 0.099 0.000 0.806 909 E CB -0.025 29.725 29.700 0.083 0.000 0.750 909 E HN 0.367 nan 8.360 nan 0.000 0.458 910 I N 0.750 121.358 120.570 0.064 0.000 2.439 910 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 910 I C 2.266 178.412 176.117 0.048 0.000 1.139 910 I CA 0.711 62.042 61.300 0.053 0.000 1.438 910 I CB 0.017 38.041 38.000 0.040 0.000 1.085 910 I HN -0.009 nan 8.210 nan 0.000 0.427 911 A N 0.550 123.404 122.820 0.056 0.000 1.969 911 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 911 A C 2.428 180.045 177.584 0.055 0.000 1.169 911 A CA 1.482 53.552 52.037 0.056 0.000 0.635 911 A CB -0.780 18.264 19.000 0.073 0.000 0.810 911 A HN 0.525 nan 8.150 nan 0.000 0.445 912 A N -0.619 122.240 122.820 0.064 0.000 1.930 912 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 912 A C 2.411 180.020 177.584 0.041 0.000 1.175 912 A CA 1.883 53.951 52.037 0.052 0.000 0.627 912 A CB -0.739 18.294 19.000 0.055 0.000 0.815 912 A HN 0.426 nan 8.150 nan 0.000 0.443 913 S N -0.188 115.538 115.700 0.043 0.000 2.368 913 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 913 S C 2.249 176.858 174.600 0.016 0.000 1.030 913 S CA 1.983 60.201 58.200 0.031 0.000 0.999 913 S CB -0.595 62.628 63.200 0.038 0.000 0.844 913 S HN 0.905 nan 8.310 nan 0.000 0.459 914 T N 0.733 115.299 114.554 0.020 0.000 2.857 914 T HA 0.124 4.473 4.350 -0.000 0.000 0.266 914 T C 1.930 176.640 174.700 0.017 0.000 1.048 914 T CA 0.993 63.101 62.100 0.013 0.000 1.139 914 T CB -0.519 68.359 68.868 0.017 0.000 0.874 914 T HN 0.310 nan 8.240 nan 0.000 0.455 915 A N 1.313 124.148 122.820 0.025 0.000 1.972 915 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 915 A C 2.422 180.021 177.584 0.024 0.000 1.169 915 A CA 1.884 53.937 52.037 0.027 0.000 0.635 915 A CB -0.874 18.144 19.000 0.030 0.000 0.810 915 A HN 0.517 nan 8.150 nan 0.000 0.446 916 Q N -0.579 119.233 119.800 0.019 0.000 2.123 916 Q HA -0.064 4.275 4.340 -0.000 0.000 0.199 916 Q C 1.817 177.819 176.000 0.002 0.000 0.966 916 Q CA 1.509 57.320 55.803 0.013 0.000 0.845 916 Q CB -0.533 28.210 28.738 0.009 0.000 0.907 916 Q HN 0.507 nan 8.270 nan 0.000 0.439 917 L N -0.522 120.697 121.223 -0.007 0.000 2.083 917 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 917 L C 1.971 178.842 176.870 0.002 0.000 1.083 917 L CA 1.454 56.280 54.840 -0.023 0.000 0.752 917 L CB -0.651 41.389 42.059 -0.031 0.000 0.899 917 L HN 0.119 nan 8.230 nan 0.000 0.433 918 V N 0.038 119.964 119.914 0.020 0.000 2.358 918 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 918 V C 2.800 178.930 176.094 0.060 0.000 1.047 918 V CA 1.561 63.886 62.300 0.042 0.000 1.035 918 V CB -1.281 30.566 31.823 0.040 0.000 0.658 918 V HN 0.606 nan 8.190 nan 0.000 0.452 919 A N 0.065 122.915 122.820 0.051 0.000 1.877 919 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 919 A C 2.429 180.067 177.584 0.089 0.000 1.186 919 A CA 2.070 54.145 52.037 0.064 0.000 0.620 919 A CB -0.835 18.195 19.000 0.049 0.000 0.822 919 A HN 0.567 nan 8.150 nan 0.000 0.443 920 A N -0.508 122.347 122.820 0.058 0.000 1.933 920 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 920 A C 2.423 180.080 177.584 0.121 0.000 1.175 920 A CA 2.124 54.192 52.037 0.051 0.000 0.628 920 A CB -0.763 18.206 19.000 -0.052 0.000 0.814 920 A HN 0.468 nan 8.150 nan 0.000 0.444 921 S N -0.549 115.223 115.700 0.119 0.000 2.371 921 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 921 S C 1.968 176.791 174.600 0.372 0.000 1.029 921 S CA 1.444 59.785 58.200 0.234 0.000 0.978 921 S CB -0.215 63.068 63.200 0.139 0.000 0.833 921 S HN 0.728 nan 8.310 nan 0.000 0.466 922 K N 1.656 122.195 120.400 0.233 0.000 2.211 922 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 922 K C 1.832 178.539 176.600 0.178 0.000 1.050 922 K CA 0.766 57.161 56.287 0.181 0.000 0.945 922 K CB -0.287 32.283 32.500 0.117 0.000 0.732 922 K HN 0.121 nan 8.250 nan 0.000 0.451 923 V N 1.888 121.942 119.914 0.234 0.000 2.236 923 V HA -0.297 3.823 4.120 -0.000 0.000 0.255 923 V C 1.387 177.510 176.094 0.048 0.000 1.068 923 V CA 2.155 64.562 62.300 0.179 0.000 1.044 923 V CB -0.307 31.698 31.823 0.304 0.000 0.653 923 V HN 0.376 nan 8.190 nan 0.000 0.448 924 K N -0.232 120.126 120.400 -0.070 0.000 2.965 924 K HA 0.511 4.830 4.320 -0.000 0.000 0.216 924 K C -0.119 176.369 176.600 -0.186 0.000 1.164 924 K CA 0.002 56.111 56.287 -0.297 0.000 1.153 924 K CB 0.808 32.825 32.500 -0.805 0.000 1.045 924 K HN 0.457 nan 8.250 nan 0.000 0.460 925 A N 0.848 123.651 122.820 -0.028 0.000 2.294 925 A HA 0.408 4.728 4.320 -0.000 0.000 0.330 925 A C -0.145 177.443 177.584 0.007 0.000 1.133 925 A CA -0.732 51.315 52.037 0.016 0.000 0.836 925 A CB 0.420 19.470 19.000 0.083 0.000 1.190 925 A HN 0.349 nan 8.150 nan 0.000 0.492 926 N N 0.440 119.154 118.700 0.023 0.000 2.458 926 N HA 0.162 4.902 4.740 -0.000 0.000 0.274 926 N C -0.710 174.843 175.510 0.071 0.000 1.242 926 N CA 0.019 53.090 53.050 0.035 0.000 0.904 926 N CB 0.326 38.828 38.487 0.025 0.000 1.206 926 N HN 0.713 nan 8.380 nan 0.000 0.510 927 K N -0.714 119.719 120.400 0.054 0.000 3.356 927 K HA -0.318 4.002 4.320 -0.000 0.000 0.270 927 K C -0.890 175.718 176.600 0.014 0.000 0.901 927 K CA 1.140 57.446 56.287 0.031 0.000 0.688 927 K CB -1.800 30.704 32.500 0.006 0.000 1.460 927 K HN 0.381 nan 8.250 nan 0.000 0.458 928 H N -0.018 119.030 119.070 -0.036 0.000 2.959 928 H HA 0.360 4.915 4.556 -0.000 0.000 0.296 928 H C -0.359 174.919 175.328 -0.083 0.000 1.421 928 H CA -0.047 55.955 56.048 -0.077 0.000 1.206 928 H CB 1.721 31.442 29.762 -0.068 0.000 1.891 928 H HN 0.394 nan 8.280 nan 0.000 0.573 929 S N 1.023 116.873 115.700 0.250 0.000 2.566 929 S HA 0.092 4.562 4.470 -0.000 0.000 0.280 929 S C -2.474 172.193 174.600 0.111 0.000 1.343 929 S CA -0.952 57.306 58.200 0.097 0.000 1.036 929 S CB 0.420 63.674 63.200 0.090 0.000 0.866 929 S HN 0.347 nan 8.310 nan 0.000 0.526 930 P HA 0.266 nan 4.420 nan 0.000 0.235 930 P C -1.114 176.409 177.300 0.372 0.000 1.765 930 P CA 0.083 63.337 63.100 0.257 0.000 1.034 930 P CB -1.030 30.772 31.700 0.170 0.000 1.984 931 H N -1.060 118.048 119.070 0.063 0.000 3.580 931 H HA -0.169 4.387 4.556 -0.000 0.000 0.284 931 H C 0.801 176.156 175.328 0.046 0.000 0.751 931 H CA -0.147 55.925 56.048 0.040 0.000 0.847 931 H CB -1.118 28.657 29.762 0.022 0.000 1.419 931 H HN 0.176 nan 8.280 nan 0.000 0.312 932 L N 2.592 123.896 121.223 0.134 0.000 2.179 932 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 932 L C 2.178 179.108 176.870 0.100 0.000 1.096 932 L CA 2.034 56.938 54.840 0.107 0.000 0.779 932 L CB -0.576 41.532 42.059 0.081 0.000 0.922 932 L HN 0.727 nan 8.230 nan 0.000 0.443 933 S N -0.587 115.177 115.700 0.107 0.000 2.402 933 S HA -0.209 4.260 4.470 -0.000 0.000 0.229 933 S C 2.208 176.862 174.600 0.090 0.000 1.021 933 S CA 0.895 59.149 58.200 0.090 0.000 0.974 933 S CB -0.558 62.693 63.200 0.084 0.000 0.800 933 S HN 0.501 nan 8.310 nan 0.000 0.484 934 R N 1.227 121.803 120.500 0.127 0.000 2.092 934 R HA 0.159 4.499 4.340 -0.000 0.000 0.231 934 R C 2.136 178.456 176.300 0.032 0.000 1.119 934 R CA 1.316 57.435 56.100 0.032 0.000 0.970 934 R CB -1.354 28.906 30.300 -0.066 0.000 0.864 934 R HN 0.485 nan 8.270 nan 0.000 0.440 935 L N 0.727 121.987 121.223 0.062 0.000 2.093 935 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 935 L C 1.965 178.861 176.870 0.043 0.000 1.085 935 L CA 1.798 56.669 54.840 0.052 0.000 0.755 935 L CB -0.495 41.606 42.059 0.070 0.000 0.904 935 L HN 0.293 nan 8.230 nan 0.000 0.435 936 Q N -0.587 119.243 119.800 0.048 0.000 2.124 936 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 936 Q C 2.058 178.075 176.000 0.029 0.000 0.977 936 Q CA 1.974 57.801 55.803 0.040 0.000 0.850 936 Q CB -0.123 28.641 28.738 0.042 0.000 0.901 936 Q HN 0.644 nan 8.270 nan 0.000 0.429 937 E N -0.103 120.112 120.200 0.025 0.000 2.051 937 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 937 E C 2.161 178.768 176.600 0.012 0.000 0.991 937 E CA 1.149 57.559 56.400 0.015 0.000 0.799 937 E CB -0.152 29.552 29.700 0.007 0.000 0.748 937 E HN 0.335 nan 8.360 nan 0.000 0.449 938 C N 0.406 119.712 119.300 0.011 0.000 2.403 938 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 938 C C 3.067 178.065 174.990 0.014 0.000 1.248 938 C CA 1.114 60.137 59.018 0.009 0.000 1.762 938 C CB -0.836 26.910 27.740 0.010 0.000 2.014 938 C HN 0.448 nan 8.230 nan 0.000 0.486 939 S N -0.392 115.320 115.700 0.020 0.000 2.368 939 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 939 S C 2.084 176.697 174.600 0.022 0.000 1.029 939 S CA 1.107 59.321 58.200 0.023 0.000 0.988 939 S CB -0.214 63.002 63.200 0.027 0.000 0.838 939 S HN 0.607 nan 8.310 nan 0.000 0.462 940 R N 0.046 120.558 120.500 0.020 0.000 2.073 940 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 940 R C 2.456 178.766 176.300 0.017 0.000 1.134 940 R CA 1.906 58.017 56.100 0.019 0.000 0.952 940 R CB -1.004 29.306 30.300 0.016 0.000 0.850 940 R HN 0.388 nan 8.270 nan 0.000 0.433 941 T N 0.823 115.385 114.554 0.013 0.000 2.720 941 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 941 T C 1.998 176.705 174.700 0.012 0.000 1.037 941 T CA 1.390 63.496 62.100 0.010 0.000 1.144 941 T CB -0.194 68.677 68.868 0.005 0.000 0.864 941 T HN 0.004 nan 8.240 nan 0.000 0.444 942 V N 2.190 122.112 119.914 0.014 0.000 2.343 942 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 942 V C 2.181 178.287 176.094 0.021 0.000 1.051 942 V CA 1.712 64.022 62.300 0.016 0.000 1.036 942 V CB -0.782 31.051 31.823 0.018 0.000 0.654 942 V HN 0.570 nan 8.190 nan 0.000 0.451 943 N N -0.218 118.498 118.700 0.027 0.000 2.166 943 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 943 N C 1.810 177.340 175.510 0.033 0.000 1.019 943 N CA 1.389 54.461 53.050 0.037 0.000 0.856 943 N CB -0.126 38.383 38.487 0.037 0.000 0.993 943 N HN 0.597 nan 8.380 nan 0.000 0.426 944 E N 0.452 120.667 120.200 0.024 0.000 2.150 944 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 944 E C 1.849 178.457 176.600 0.013 0.000 0.985 944 E CA 0.572 56.983 56.400 0.019 0.000 0.814 944 E CB 0.197 29.905 29.700 0.014 0.000 0.752 944 E HN 0.259 nan 8.360 nan 0.000 0.466 945 R N 0.252 120.758 120.500 0.010 0.000 2.119 945 R HA 0.047 4.387 4.340 -0.000 0.000 0.222 945 R C 2.135 178.434 176.300 -0.002 0.000 1.088 945 R CA 0.967 57.069 56.100 0.004 0.000 0.984 945 R CB -0.375 29.927 30.300 0.004 0.000 0.884 945 R HN 0.118 nan 8.270 nan 0.000 0.447 946 A N 1.279 124.100 122.820 0.002 0.000 1.929 946 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 946 A C 2.359 179.925 177.584 -0.031 0.000 1.176 946 A CA 1.492 53.519 52.037 -0.017 0.000 0.628 946 A CB -0.434 18.569 19.000 0.005 0.000 0.816 946 A HN 0.298 nan 8.150 nan 0.000 0.444 947 A N 0.347 123.172 122.820 0.009 0.000 1.972 947 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 947 A C 1.923 179.506 177.584 -0.001 0.000 1.169 947 A CA 2.065 54.115 52.037 0.022 0.000 0.635 947 A CB -0.722 18.302 19.000 0.041 0.000 0.810 947 A HN 0.630 nan 8.150 nan 0.000 0.446 948 N N -0.267 118.429 118.700 -0.005 0.000 2.244 948 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 948 N C 1.362 176.860 175.510 -0.020 0.000 1.016 948 N CA 1.516 54.560 53.050 -0.009 0.000 0.866 948 N CB -0.221 38.262 38.487 -0.006 0.000 0.980 948 N HN 0.143 nan 8.380 nan 0.000 0.430 949 V N -0.339 119.558 119.914 -0.029 0.000 2.358 949 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 949 V C 2.201 178.268 176.094 -0.045 0.000 1.047 949 V CA 1.225 63.505 62.300 -0.033 0.000 1.035 949 V CB -0.355 31.444 31.823 -0.040 0.000 0.658 949 V HN 0.183 nan 8.190 nan 0.000 0.452 950 V N 0.368 120.241 119.914 -0.068 0.000 2.261 950 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 950 V C 2.724 178.798 176.094 -0.033 0.000 1.047 950 V CA 2.047 64.307 62.300 -0.066 0.000 1.015 950 V CB -1.194 30.583 31.823 -0.078 0.000 0.642 950 V HN 0.550 nan 8.190 nan 0.000 0.446 951 A N -0.567 122.240 122.820 -0.022 0.000 1.940 951 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 951 A C 2.553 180.115 177.584 -0.035 0.000 1.176 951 A CA 2.305 54.330 52.037 -0.020 0.000 0.631 951 A CB -0.708 18.285 19.000 -0.010 0.000 0.814 951 A HN 0.508 nan 8.150 nan 0.000 0.446 952 S N -1.276 114.402 115.700 -0.037 0.000 2.406 952 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 952 S C 1.974 176.528 174.600 -0.077 0.000 1.020 952 S CA 1.932 60.104 58.200 -0.046 0.000 0.965 952 S CB -0.498 62.684 63.200 -0.030 0.000 0.798 952 S HN 0.587 nan 8.310 nan 0.000 0.488 953 T N 1.883 116.391 114.554 -0.077 0.000 2.857 953 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 953 T C 1.769 176.346 174.700 -0.206 0.000 1.048 953 T CA 1.086 63.105 62.100 -0.135 0.000 1.139 953 T CB -0.128 68.718 68.868 -0.037 0.000 0.874 953 T HN 0.441 nan 8.240 nan 0.000 0.455 954 K N 1.012 121.343 120.400 -0.116 0.000 2.025 954 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 954 K C 2.751 179.285 176.600 -0.110 0.000 1.049 954 K CA 1.211 57.437 56.287 -0.101 0.000 0.933 954 K CB -0.302 32.170 32.500 -0.047 0.000 0.714 954 K HN 0.152 nan 8.250 nan 0.000 0.438 955 S N 0.403 116.050 115.700 -0.089 0.000 2.359 955 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 955 S C 2.102 176.639 174.600 -0.106 0.000 1.035 955 S CA 1.682 59.835 58.200 -0.077 0.000 1.018 955 S CB -0.622 62.543 63.200 -0.057 0.000 0.876 955 S HN 0.475 nan 8.310 nan 0.000 0.448 956 G N 0.233 108.944 108.800 -0.149 0.000 2.421 956 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 956 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 956 G C 1.421 176.178 174.900 -0.239 0.000 1.171 956 G CA 0.985 45.974 45.100 -0.186 0.000 0.775 956 G HN 0.614 nan 8.290 nan 0.000 0.543 957 Q N -0.103 119.487 119.800 -0.350 0.000 2.061 957 Q HA -0.157 4.182 4.340 -0.000 0.000 0.204 957 Q C 2.421 178.341 176.000 -0.133 0.000 0.984 957 Q CA 1.708 57.328 55.803 -0.305 0.000 0.846 957 Q CB -0.212 28.346 28.738 -0.299 0.000 0.902 957 Q HN 0.695 nan 8.270 nan 0.000 0.421 958 E N -0.402 119.735 120.200 -0.106 0.000 2.267 958 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 958 E C 1.795 178.365 176.600 -0.049 0.000 0.998 958 E CA 1.033 57.397 56.400 -0.060 0.000 0.830 958 E CB 0.143 29.812 29.700 -0.051 0.000 0.751 958 E HN 0.456 nan 8.360 nan 0.000 0.491 959 Q N -0.222 119.542 119.800 -0.061 0.000 2.134 959 Q HA -0.001 4.339 4.340 -0.000 0.000 0.195 959 Q C 2.330 178.312 176.000 -0.030 0.000 0.958 959 Q CA 0.811 56.589 55.803 -0.042 0.000 0.840 959 Q CB 0.143 28.854 28.738 -0.045 0.000 0.918 959 Q HN 0.387 nan 8.270 nan 0.000 0.467 960 I N 0.796 121.345 120.570 -0.036 0.000 2.361 960 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 960 I C 1.760 177.878 176.117 0.002 0.000 1.133 960 I CA 1.256 62.551 61.300 -0.008 0.000 1.413 960 I CB -0.087 37.920 38.000 0.012 0.000 1.073 960 I HN 0.225 nan 8.210 nan 0.000 0.424 961 E N 0.135 120.331 120.200 -0.007 0.000 2.318 961 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 961 E C 0.259 176.858 176.600 -0.002 0.000 0.998 961 E CA 0.262 56.663 56.400 0.002 0.000 0.859 961 E CB 0.308 30.009 29.700 0.001 0.000 0.812 961 E HN 0.392 nan 8.360 nan 0.000 0.492 962 D N 0.000 120.395 120.400 -0.008 0.000 6.856 962 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 962 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 962 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683