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_B 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 0.000 176.294 176.300 -0.010 0.000 2.045 773 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 773 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 774 V N 3.446 123.349 119.914 -0.018 0.000 2.470 774 V HA 0.142 4.262 4.120 0.001 0.000 0.276 774 V C 1.075 177.159 176.094 -0.016 0.000 1.040 774 V CA -0.283 62.003 62.300 -0.024 0.000 1.008 774 V CB 0.407 32.206 31.823 -0.040 0.000 0.990 774 V HN 0.277 nan 8.190 nan 0.000 0.477 775 R N 3.756 124.249 120.500 -0.012 0.000 2.585 775 R HA -0.020 4.320 4.340 0.001 0.000 0.275 775 R C 1.363 177.661 176.300 -0.002 0.000 1.018 775 R CA 0.214 56.312 56.100 -0.005 0.000 1.072 775 R CB 0.287 30.585 30.300 -0.002 0.000 0.953 775 R HN 0.792 nan 8.270 nan 0.000 0.419 776 Q N 1.656 121.459 119.800 0.005 0.000 2.096 776 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 776 Q C 1.049 177.063 176.000 0.024 0.000 0.982 776 Q CA 1.779 57.591 55.803 0.014 0.000 0.850 776 Q CB 0.164 28.912 28.738 0.016 0.000 0.901 776 Q HN 0.467 nan 8.270 nan 0.000 0.422 777 E N 0.431 120.644 120.200 0.021 0.000 2.338 777 E HA -0.153 4.197 4.350 0.001 0.000 0.197 777 E C 0.225 176.842 176.600 0.028 0.000 1.007 777 E CA 0.933 57.351 56.400 0.030 0.000 0.849 777 E CB 0.234 29.948 29.700 0.023 0.000 0.774 777 E HN 0.289 nan 8.360 nan 0.000 0.506 778 E N -1.143 119.062 120.200 0.009 0.000 2.651 778 E HA 0.213 4.563 4.350 0.001 0.000 0.208 778 E C 1.050 177.627 176.600 -0.038 0.000 0.997 778 E CA -0.117 56.279 56.400 -0.007 0.000 1.020 778 E CB 0.220 29.912 29.700 -0.013 0.000 1.052 778 E HN 0.189 nan 8.360 nan 0.000 0.465 779 L N -0.225 120.980 121.223 -0.031 0.000 2.083 779 L HA -0.078 4.263 4.340 0.001 0.000 0.209 779 L C 2.218 178.955 176.870 -0.223 0.000 1.083 779 L CA 1.423 56.211 54.840 -0.086 0.000 0.752 779 L CB -0.359 41.684 42.059 -0.026 0.000 0.899 779 L HN 0.393 nan 8.230 nan 0.000 0.433 780 G N -0.424 108.265 108.800 -0.186 0.000 2.446 780 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 780 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 780 G C 1.739 176.440 174.900 -0.333 0.000 1.168 780 G CA 0.814 45.655 45.100 -0.432 0.000 0.771 780 G HN 0.473 nan 8.290 nan 0.000 0.551 781 A N -0.091 122.643 122.820 -0.144 0.000 1.930 781 A HA 0.141 4.461 4.320 0.001 0.000 0.217 781 A C 2.585 180.089 177.584 -0.133 0.000 1.175 781 A CA 1.699 53.674 52.037 -0.104 0.000 0.627 781 A CB -0.502 18.469 19.000 -0.050 0.000 0.815 781 A HN 0.255 nan 8.150 nan 0.000 0.443 782 V N -0.880 118.945 119.914 -0.149 0.000 2.358 782 V HA -0.186 3.935 4.120 0.001 0.000 0.246 782 V C 2.480 178.460 176.094 -0.190 0.000 1.047 782 V CA 1.861 64.075 62.300 -0.143 0.000 1.035 782 V CB -0.414 31.336 31.823 -0.123 0.000 0.658 782 V HN 0.405 nan 8.190 nan 0.000 0.452 783 V N -0.090 119.654 119.914 -0.284 0.000 2.453 783 V HA -0.202 3.918 4.120 0.001 0.000 0.247 783 V C 2.228 178.178 176.094 -0.240 0.000 1.048 783 V CA 2.245 64.362 62.300 -0.306 0.000 1.049 783 V CB -0.342 31.205 31.823 -0.461 0.000 0.672 783 V HN 0.557 nan 8.190 nan 0.000 0.457 784 D N 0.002 120.259 120.400 -0.239 0.000 2.104 784 D HA -0.155 4.486 4.640 0.001 0.000 0.194 784 D C 2.278 178.519 176.300 -0.097 0.000 0.994 784 D CA 1.238 55.160 54.000 -0.129 0.000 0.830 784 D CB -0.201 40.546 40.800 -0.088 0.000 0.959 784 D HN 0.302 nan 8.370 nan 0.000 0.452 785 K N 0.642 120.982 120.400 -0.100 0.000 2.097 785 K HA -0.043 4.278 4.320 0.001 0.000 0.206 785 K C 1.142 177.691 176.600 -0.086 0.000 1.049 785 K CA 0.521 56.762 56.287 -0.078 0.000 0.933 785 K CB -0.267 32.191 32.500 -0.070 0.000 0.717 785 K HN 0.190 nan 8.250 nan 0.000 0.442 789 A N -0.017 122.777 122.820 -0.044 0.000 1.969 789 A HA 0.075 4.395 4.320 0.001 0.000 0.218 789 A C 2.064 179.626 177.584 -0.036 0.000 1.169 789 A CA 2.657 54.672 52.037 -0.037 0.000 0.635 789 A CB -0.927 18.045 19.000 -0.046 0.000 0.810 789 A HN 0.484 nan 8.150 nan 0.000 0.445 790 T N -0.331 114.192 114.554 -0.052 0.000 2.812 790 T HA -0.070 4.281 4.350 0.001 0.000 0.264 790 T C 2.254 176.939 174.700 -0.025 0.000 1.042 790 T CA 1.555 63.626 62.100 -0.048 0.000 1.140 790 T CB -0.234 68.592 68.868 -0.070 0.000 0.870 790 T HN 0.456 nan 8.240 nan 0.000 0.445 791 S N 1.317 117.003 115.700 -0.023 0.000 2.382 791 S HA -0.046 4.424 4.470 0.001 0.000 0.228 791 S C 2.481 177.077 174.600 -0.005 0.000 1.027 791 S CA 0.975 59.167 58.200 -0.012 0.000 0.991 791 S CB -0.418 62.775 63.200 -0.011 0.000 0.823 791 S HN 0.579 nan 8.310 nan 0.000 0.469 792 A N 1.137 123.953 122.820 -0.006 0.000 1.968 792 A HA 0.245 4.566 4.320 0.001 0.000 0.217 792 A C 2.275 179.864 177.584 0.007 0.000 1.169 792 A CA 1.440 53.477 52.037 0.000 0.000 0.638 792 A CB -0.792 18.208 19.000 -0.001 0.000 0.812 792 A HN 0.500 nan 8.150 nan 0.000 0.446 793 A N -0.251 122.574 122.820 0.009 0.000 1.968 793 A HA 0.052 4.372 4.320 0.001 0.000 0.217 793 A C 2.038 179.634 177.584 0.021 0.000 1.169 793 A CA 1.257 53.307 52.037 0.022 0.000 0.638 793 A CB -0.473 18.546 19.000 0.032 0.000 0.812 793 A HN 0.475 nan 8.150 nan 0.000 0.446 794 I N -0.799 119.779 120.570 0.013 0.000 2.286 794 I HA -0.146 4.025 4.170 0.001 0.000 0.245 794 I C 2.476 178.600 176.117 0.011 0.000 1.104 794 I CA 0.946 62.254 61.300 0.012 0.000 1.397 794 I CB -0.192 37.812 38.000 0.007 0.000 1.072 794 I HN 0.224 nan 8.210 nan 0.000 0.417 795 E N 0.636 120.842 120.200 0.009 0.000 2.110 795 E HA -0.270 4.080 4.350 0.001 0.000 0.193 795 E C 1.627 178.234 176.600 0.011 0.000 0.988 795 E CA 1.436 57.841 56.400 0.008 0.000 0.804 795 E CB -0.267 29.437 29.700 0.006 0.000 0.745 795 E HN 0.426 nan 8.360 nan 0.000 0.458 796 D N 0.048 120.456 120.400 0.013 0.000 2.144 796 D HA -0.101 4.540 4.640 0.001 0.000 0.199 796 D C 1.792 178.102 176.300 0.017 0.000 0.984 796 D CA 1.445 55.454 54.000 0.016 0.000 0.834 796 D CB 0.016 40.827 40.800 0.020 0.000 0.955 796 D HN 0.139 nan 8.370 nan 0.000 0.465 797 A N -0.216 122.616 122.820 0.019 0.000 1.877 797 A HA -0.118 4.202 4.320 0.001 0.000 0.216 797 A C 2.497 180.090 177.584 0.014 0.000 1.186 797 A CA 1.623 53.671 52.037 0.019 0.000 0.620 797 A CB -0.897 18.116 19.000 0.021 0.000 0.822 797 A HN 0.194 nan 8.150 nan 0.000 0.443 798 V N 0.327 120.248 119.914 0.012 0.000 2.287 798 V HA -0.323 3.798 4.120 0.001 0.000 0.248 798 V C 2.655 178.754 176.094 0.009 0.000 1.053 798 V CA 2.377 64.683 62.300 0.009 0.000 1.027 798 V CB -0.930 30.897 31.823 0.007 0.000 0.646 798 V HN 0.542 nan 8.190 nan 0.000 0.447 799 R N -0.235 120.271 120.500 0.010 0.000 2.083 799 R HA -0.207 4.133 4.340 0.001 0.000 0.237 799 R C 2.514 178.820 176.300 0.010 0.000 1.137 799 R CA 1.747 57.852 56.100 0.009 0.000 0.951 799 R CB -0.448 29.859 30.300 0.010 0.000 0.851 799 R HN 0.300 nan 8.270 nan 0.000 0.434 800 R N 1.424 121.932 120.500 0.013 0.000 2.075 800 R HA -0.011 4.330 4.340 0.001 0.000 0.232 800 R C 1.978 178.285 176.300 0.011 0.000 1.126 800 R CA 1.407 57.515 56.100 0.014 0.000 0.963 800 R CB -0.564 29.746 30.300 0.017 0.000 0.858 800 R HN 0.210 nan 8.270 nan 0.000 0.435 801 I N 0.444 121.020 120.570 0.010 0.000 2.226 801 I HA -0.234 3.936 4.170 0.001 0.000 0.245 801 I C 2.045 178.163 176.117 0.002 0.000 1.100 801 I CA 1.623 62.927 61.300 0.007 0.000 1.374 801 I CB -0.314 37.691 38.000 0.008 0.000 1.057 801 I HN 0.294 nan 8.210 nan 0.000 0.413 802 E N 0.417 120.619 120.200 0.002 0.000 2.077 802 E HA -0.210 4.141 4.350 0.001 0.000 0.193 802 E C 0.860 177.457 176.600 -0.004 0.000 0.989 802 E CA 0.827 57.226 56.400 -0.002 0.000 0.800 802 E CB -0.137 29.563 29.700 0.000 0.000 0.746 802 E HN 0.430 nan 8.360 nan 0.000 0.452 807 Q N 1.143 120.872 119.800 -0.120 0.000 2.167 807 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 807 Q C 2.107 178.034 176.000 -0.121 0.000 0.970 807 Q CA 1.762 57.523 55.803 -0.070 0.000 0.855 807 Q CB -0.034 28.708 28.738 0.006 0.000 0.911 807 Q HN 0.450 nan 8.270 nan 0.000 0.438 808 A N 1.588 124.337 122.820 -0.119 0.000 1.908 808 A HA -0.218 4.102 4.320 0.001 0.000 0.218 808 A C 1.978 179.491 177.584 -0.118 0.000 1.181 808 A CA 1.218 53.197 52.037 -0.096 0.000 0.627 808 A CB -0.406 18.552 19.000 -0.070 0.000 0.818 808 A HN 0.190 nan 8.150 nan 0.000 0.445 809 R N -0.645 119.730 120.500 -0.209 0.000 2.170 809 R HA -0.175 4.166 4.340 0.001 0.000 0.242 809 R C 1.389 177.600 176.300 -0.149 0.000 1.145 809 R CA 1.837 57.809 56.100 -0.213 0.000 0.984 809 R CB -0.728 29.387 30.300 -0.307 0.000 0.869 809 R HN 0.848 nan 8.270 nan 0.000 0.455 810 H N -1.183 117.876 119.070 -0.017 0.000 2.539 810 H HA 0.265 4.822 4.556 0.000 0.000 0.269 810 H C 1.278 176.592 175.328 -0.024 0.000 0.980 810 H CA 0.316 56.353 56.048 -0.017 0.000 1.152 810 H CB 0.569 30.322 29.762 -0.016 0.000 1.407 810 H HN 0.211 nan 8.280 nan 0.000 0.564 811 A N 0.255 123.104 122.820 0.047 0.000 2.508 811 A HA 0.311 4.631 4.320 0.001 0.000 0.250 811 A C 0.582 178.160 177.584 -0.010 0.000 1.208 811 A CA 0.290 52.331 52.037 0.007 0.000 0.960 811 A CB 0.529 19.507 19.000 -0.037 0.000 1.099 811 A HN 0.272 nan 8.150 nan 0.000 0.542 812 S N -1.300 114.396 115.700 -0.008 0.000 2.636 812 S HA 0.780 5.251 4.470 0.001 0.000 0.268 812 S C -0.529 174.068 174.600 -0.005 0.000 1.159 812 S CA 0.294 58.489 58.200 -0.007 0.000 0.815 812 S CB 1.157 64.350 63.200 -0.012 0.000 1.130 812 S HN 1.338 nan 8.310 nan 0.000 0.471 813 S N -0.561 115.139 115.700 -0.001 0.000 2.727 813 S HA 0.912 5.382 4.470 0.001 0.000 0.278 813 S C 0.797 175.398 174.600 0.001 0.000 1.186 813 S CA -0.129 58.071 58.200 -0.001 0.000 0.836 813 S CB 0.212 63.414 63.200 0.004 0.000 1.186 813 S HN 2.674 nan 8.310 nan 0.000 0.499 814 G N 0.452 109.252 108.800 0.000 0.000 2.581 814 G HA2 -0.258 3.702 3.960 0.001 0.000 0.291 814 G HA3 -0.258 3.702 3.960 0.001 0.000 0.291 814 G C 0.878 175.778 174.900 -0.000 0.000 1.277 814 G CA 0.637 45.737 45.100 0.000 0.000 0.959 814 G HN 1.599 nan 8.290 nan 0.000 0.554 815 V N 1.255 121.169 119.914 0.001 0.000 2.278 815 V HA -0.270 3.851 4.120 0.001 0.000 0.251 815 V C 2.911 179.007 176.094 0.004 0.000 1.062 815 V CA 3.316 65.616 62.300 -0.001 0.000 1.038 815 V CB -0.786 31.035 31.823 -0.002 0.000 0.646 815 V HN 0.819 nan 8.190 nan 0.000 0.447 816 K N -0.354 120.055 120.400 0.014 0.000 2.032 816 K HA -0.246 4.074 4.320 0.001 0.000 0.209 816 K C 2.176 178.791 176.600 0.025 0.000 1.048 816 K CA 2.051 58.356 56.287 0.030 0.000 0.927 816 K CB -0.300 32.221 32.500 0.035 0.000 0.712 816 K HN 0.346 nan 8.250 nan 0.000 0.441 817 L N 1.714 122.943 121.223 0.009 0.000 2.017 817 L HA -0.162 4.178 4.340 0.001 0.000 0.208 817 L C 2.243 179.111 176.870 -0.003 0.000 1.073 817 L CA 2.065 56.903 54.840 -0.002 0.000 0.745 817 L CB -0.618 41.433 42.059 -0.013 0.000 0.894 817 L HN 0.276 nan 8.230 nan 0.000 0.432 818 E N -0.629 119.569 120.200 -0.004 0.000 2.110 818 E HA -0.172 4.179 4.350 0.001 0.000 0.193 818 E C 2.062 178.658 176.600 -0.007 0.000 0.988 818 E CA 1.925 58.321 56.400 -0.007 0.000 0.804 818 E CB -0.337 29.357 29.700 -0.009 0.000 0.745 818 E HN 0.490 nan 8.360 nan 0.000 0.458 819 V N -0.926 118.986 119.914 -0.004 0.000 2.488 819 V HA -0.056 4.064 4.120 0.001 0.000 0.246 819 V C 1.742 177.843 176.094 0.011 0.000 1.046 819 V CA 1.685 63.977 62.300 -0.013 0.000 1.053 819 V CB -0.662 31.138 31.823 -0.039 0.000 0.679 819 V HN 0.102 nan 8.190 nan 0.000 0.458 820 N N 0.682 119.406 118.700 0.039 0.000 2.244 820 N HA -0.095 4.646 4.740 0.001 0.000 0.183 820 N C 1.850 177.377 175.510 0.028 0.000 1.016 820 N CA 1.429 54.517 53.050 0.063 0.000 0.866 820 N CB -0.290 38.239 38.487 0.070 0.000 0.980 820 N HN 0.568 nan 8.380 nan 0.000 0.430 821 E N 0.908 121.112 120.200 0.007 0.000 2.106 821 E HA -0.063 4.287 4.350 0.001 0.000 0.192 821 E C 1.941 178.540 176.600 -0.001 0.000 0.984 821 E CA 0.567 56.965 56.400 -0.004 0.000 0.806 821 E CB -0.063 29.629 29.700 -0.014 0.000 0.750 821 E HN 0.397 nan 8.360 nan 0.000 0.458 822 R N 0.262 120.761 120.500 -0.002 0.000 2.075 822 R HA -0.011 4.330 4.340 0.001 0.000 0.232 822 R C 2.547 178.848 176.300 0.001 0.000 1.126 822 R CA 0.923 57.020 56.100 -0.005 0.000 0.963 822 R CB -0.275 30.017 30.300 -0.013 0.000 0.858 822 R HN 0.163 nan 8.270 nan 0.000 0.435 823 I N 0.825 121.403 120.570 0.012 0.000 2.202 823 I HA -0.282 3.888 4.170 0.001 0.000 0.242 823 I C 2.184 178.315 176.117 0.023 0.000 1.091 823 I CA 1.260 62.575 61.300 0.025 0.000 1.368 823 I CB -0.229 37.811 38.000 0.066 0.000 1.058 823 I HN 0.138 nan 8.210 nan 0.000 0.410 824 L N 0.295 121.530 121.223 0.021 0.000 2.042 824 L HA -0.241 4.100 4.340 0.001 0.000 0.210 824 L C 2.351 179.225 176.870 0.006 0.000 1.076 824 L CA 1.256 56.104 54.840 0.013 0.000 0.749 824 L CB -0.761 41.301 42.059 0.006 0.000 0.893 824 L HN 0.353 nan 8.230 nan 0.000 0.432 825 N N -0.661 118.041 118.700 0.002 0.000 2.188 825 N HA -0.173 4.568 4.740 0.001 0.000 0.184 825 N C 2.107 177.617 175.510 -0.000 0.000 1.018 825 N CA 1.564 54.614 53.050 -0.001 0.000 0.858 825 N CB 0.031 38.516 38.487 -0.004 0.000 0.989 825 N HN 0.175 nan 8.380 nan 0.000 0.426 826 S N -0.134 115.566 115.700 0.000 0.000 2.383 826 S HA -0.068 4.402 4.470 0.001 0.000 0.227 826 S C 2.333 176.933 174.600 -0.000 0.000 1.026 826 S CA 0.842 59.041 58.200 -0.002 0.000 0.981 826 S CB -0.351 62.847 63.200 -0.004 0.000 0.818 826 S HN 0.422 nan 8.310 nan 0.000 0.472 827 C N 1.092 120.394 119.300 0.003 0.000 2.440 827 C HA -0.008 4.452 4.460 0.001 0.000 0.278 827 C C 2.865 177.858 174.990 0.004 0.000 1.295 827 C CA 1.378 60.398 59.018 0.004 0.000 1.738 827 C CB -1.696 26.050 27.740 0.009 0.000 1.987 827 C HN 0.651 nan 8.230 nan 0.000 0.492 828 T N 0.650 115.206 114.554 0.004 0.000 2.746 828 T HA -0.154 4.196 4.350 0.001 0.000 0.267 828 T C 1.315 176.016 174.700 0.003 0.000 1.039 828 T CA 1.652 63.754 62.100 0.004 0.000 1.142 828 T CB -0.389 68.481 68.868 0.002 0.000 0.866 828 T HN 0.512 nan 8.240 nan 0.000 0.444 829 D N 0.714 121.115 120.400 0.002 0.000 2.117 829 D HA 0.002 4.642 4.640 0.001 0.000 0.197 829 D C 1.147 177.449 176.300 0.003 0.000 0.987 829 D CA 0.334 54.335 54.000 0.002 0.000 0.829 829 D CB -0.573 40.227 40.800 0.000 0.000 0.961 829 D HN 0.244 nan 8.370 nan 0.000 0.460 833 A N 1.484 124.308 122.820 0.006 0.000 1.968 833 A HA 0.033 4.353 4.320 0.001 0.000 0.217 833 A C 1.948 179.538 177.584 0.009 0.000 1.169 833 A CA 1.066 53.107 52.037 0.008 0.000 0.638 833 A CB -0.455 18.550 19.000 0.008 0.000 0.812 833 A HN 0.204 nan 8.150 nan 0.000 0.446 834 I N -1.011 119.564 120.570 0.009 0.000 2.315 834 I HA -0.212 3.959 4.170 0.001 0.000 0.248 834 I C 2.641 178.762 176.117 0.007 0.000 1.117 834 I CA 1.387 62.693 61.300 0.010 0.000 1.404 834 I CB -0.274 37.732 38.000 0.011 0.000 1.071 834 I HN 0.382 nan 8.210 nan 0.000 0.419 835 R N 1.055 121.559 120.500 0.007 0.000 2.096 835 R HA -0.242 4.098 4.340 0.001 0.000 0.240 835 R C 2.345 178.649 176.300 0.005 0.000 1.139 835 R CA 1.773 57.876 56.100 0.005 0.000 0.952 835 R CB -0.329 29.974 30.300 0.005 0.000 0.854 835 R HN 0.220 nan 8.270 nan 0.000 0.436 836 L N 1.009 122.236 121.223 0.007 0.000 2.093 836 L HA -0.083 4.257 4.340 0.001 0.000 0.208 836 L C 2.113 178.990 176.870 0.011 0.000 1.085 836 L CA 1.478 56.322 54.840 0.008 0.000 0.755 836 L CB -0.512 41.551 42.059 0.006 0.000 0.904 836 L HN 0.365 nan 8.230 nan 0.000 0.435 837 L N -1.730 119.501 121.223 0.012 0.000 2.017 837 L HA -0.174 4.166 4.340 0.001 0.000 0.208 837 L C 2.275 179.154 176.870 0.015 0.000 1.073 837 L CA 1.423 56.273 54.840 0.017 0.000 0.745 837 L CB -0.221 41.848 42.059 0.017 0.000 0.894 837 L HN 0.094 nan 8.230 nan 0.000 0.432 838 V N -0.367 119.552 119.914 0.008 0.000 2.343 838 V HA -0.284 3.836 4.120 0.001 0.000 0.247 838 V C 2.547 178.644 176.094 0.006 0.000 1.051 838 V CA 2.298 64.599 62.300 0.001 0.000 1.036 838 V CB -0.882 30.936 31.823 -0.008 0.000 0.654 838 V HN 0.533 nan 8.190 nan 0.000 0.451 839 T N -0.291 114.268 114.554 0.008 0.000 2.684 839 T HA -0.213 4.138 4.350 0.001 0.000 0.267 839 T C 1.960 176.673 174.700 0.021 0.000 1.036 839 T CA 2.222 64.329 62.100 0.012 0.000 1.148 839 T CB -0.414 68.460 68.868 0.009 0.000 0.863 839 T HN 0.555 nan 8.240 nan 0.000 0.436 840 T N 1.310 115.878 114.554 0.025 0.000 2.788 840 T HA -0.097 4.254 4.350 0.001 0.000 0.268 840 T C 2.301 177.031 174.700 0.049 0.000 1.044 840 T CA 1.386 63.508 62.100 0.037 0.000 1.139 840 T CB -0.421 68.469 68.868 0.036 0.000 0.867 840 T HN 0.380 nan 8.240 nan 0.000 0.454 841 S N 0.598 116.323 115.700 0.041 0.000 2.368 841 S HA -0.151 4.320 4.470 0.001 0.000 0.225 841 S C 2.215 176.846 174.600 0.051 0.000 1.030 841 S CA 1.847 60.075 58.200 0.047 0.000 0.999 841 S CB -0.754 62.461 63.200 0.024 0.000 0.844 841 S HN 0.526 nan 8.310 nan 0.000 0.459 842 T N 1.383 115.957 114.554 0.035 0.000 2.746 842 T HA -0.047 4.304 4.350 0.001 0.000 0.267 842 T C 2.100 176.837 174.700 0.061 0.000 1.039 842 T CA 1.604 63.727 62.100 0.039 0.000 1.142 842 T CB -0.539 68.342 68.868 0.021 0.000 0.866 842 T HN 0.407 nan 8.240 nan 0.000 0.444 843 S N 1.160 116.894 115.700 0.057 0.000 2.368 843 S HA -0.036 4.435 4.470 0.001 0.000 0.225 843 S C 1.923 176.571 174.600 0.079 0.000 1.030 843 S CA 0.708 58.945 58.200 0.062 0.000 0.999 843 S CB -0.442 62.792 63.200 0.057 0.000 0.844 843 S HN 0.294 nan 8.310 nan 0.000 0.459 844 L N 1.872 123.152 121.223 0.095 0.000 2.046 844 L HA -0.101 4.239 4.340 0.001 0.000 0.208 844 L C 2.186 179.143 176.870 0.145 0.000 1.077 844 L CA 1.769 56.677 54.840 0.113 0.000 0.747 844 L CB -0.845 41.289 42.059 0.124 0.000 0.896 844 L HN 0.260 nan 8.230 nan 0.000 0.432 845 Q N -0.470 119.442 119.800 0.186 0.000 2.061 845 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 845 Q C 2.223 178.361 176.000 0.230 0.000 0.984 845 Q CA 2.157 58.144 55.803 0.307 0.000 0.846 845 Q CB -0.193 28.677 28.738 0.219 0.000 0.902 845 Q HN 0.525 nan 8.270 nan 0.000 0.421 846 K N 0.354 120.834 120.400 0.132 0.000 2.057 846 K HA -0.173 4.147 4.320 0.001 0.000 0.207 846 K C 2.124 178.706 176.600 -0.030 0.000 1.049 846 K CA 0.967 57.288 56.287 0.058 0.000 0.931 846 K CB -0.069 32.464 32.500 0.055 0.000 0.714 846 K HN 0.137 nan 8.250 nan 0.000 0.440 847 E N 1.595 121.786 120.200 -0.014 0.000 2.058 847 E HA -0.187 4.163 4.350 0.001 0.000 0.194 847 E C 1.934 178.423 176.600 -0.185 0.000 0.997 847 E CA 1.229 57.582 56.400 -0.078 0.000 0.801 847 E CB -0.131 29.551 29.700 -0.029 0.000 0.746 847 E HN 0.282 nan 8.360 nan 0.000 0.450 848 I N 0.315 120.801 120.570 -0.141 0.000 2.163 848 I HA -0.299 3.871 4.170 0.001 0.000 0.243 848 I C 2.566 178.390 176.117 -0.489 0.000 1.085 848 I CA 0.963 62.120 61.300 -0.237 0.000 1.347 848 I CB -0.344 37.591 38.000 -0.107 0.000 1.044 848 I HN -0.008 nan 8.210 nan 0.000 0.408 849 V N 0.432 120.040 119.914 -0.510 0.000 2.295 849 V HA -0.237 3.884 4.120 0.001 0.000 0.246 849 V C 2.517 178.149 176.094 -0.771 0.000 1.049 849 V CA 1.726 63.418 62.300 -1.014 0.000 1.024 849 V CB -0.635 30.820 31.823 -0.615 0.000 0.648 849 V HN 0.377 nan 8.190 nan 0.000 0.447 850 E N 0.880 120.836 120.200 -0.406 0.000 2.118 850 E HA -0.170 4.180 4.350 0.001 0.000 0.195 850 E C 2.468 178.903 176.600 -0.274 0.000 0.992 850 E CA 1.831 58.066 56.400 -0.276 0.000 0.804 850 E CB -0.418 29.187 29.700 -0.159 0.000 0.741 850 E HN 0.774 nan 8.360 nan 0.000 0.458 851 S N -1.200 114.314 115.700 -0.311 0.000 2.501 851 S HA 0.085 4.555 4.470 0.001 0.000 0.220 851 S C 1.882 176.334 174.600 -0.246 0.000 0.997 851 S CA 0.624 58.670 58.200 -0.257 0.000 0.919 851 S CB 0.306 63.325 63.200 -0.302 0.000 0.778 851 S HN 0.216 nan 8.310 nan 0.000 0.523 852 G N 2.127 110.707 108.800 -0.368 0.000 2.921 852 G HA2 0.092 4.052 3.960 0.001 0.000 0.213 852 G HA3 0.092 4.052 3.960 0.001 0.000 0.213 852 G C 1.522 176.380 174.900 -0.070 0.000 1.143 852 G CA -0.033 44.952 45.100 -0.192 0.000 0.764 852 G HN 0.614 nan 8.290 nan 0.000 0.542 853 R N 0.234 120.564 120.500 -0.283 0.000 2.148 853 R HA 0.291 4.632 4.340 0.001 0.000 0.223 853 R C 1.838 178.149 176.300 0.018 0.000 1.088 853 R CA 0.991 57.089 56.100 -0.003 0.000 0.985 853 R CB -0.612 29.616 30.300 -0.121 0.000 0.880 853 R HN 0.303 nan 8.270 nan 0.000 0.451 854 G N 1.101 109.877 108.800 -0.040 0.000 2.634 854 G HA2 -0.493 3.467 3.960 0.001 0.000 0.318 854 G HA3 -0.493 3.467 3.960 0.001 0.000 0.318 854 G C 1.050 175.945 174.900 -0.009 0.000 1.207 854 G CA 1.180 46.268 45.100 -0.020 0.000 0.987 854 G HN 0.623 nan 8.290 nan 0.000 0.547 855 A N 0.671 123.494 122.820 0.005 0.000 2.167 855 A HA 0.660 4.980 4.320 0.001 0.000 0.214 855 A C 1.700 179.295 177.584 0.019 0.000 1.151 855 A CA 1.917 53.959 52.037 0.008 0.000 0.735 855 A CB -0.653 18.352 19.000 0.009 0.000 0.802 855 A HN 2.255 nan 8.150 nan 0.000 0.467 856 A N 0.040 122.880 122.820 0.033 0.000 2.287 856 A HA 0.549 4.870 4.320 0.001 0.000 0.273 856 A C 0.865 178.479 177.584 0.049 0.000 1.091 856 A CA 0.300 52.368 52.037 0.052 0.000 0.817 856 A CB -0.118 18.933 19.000 0.085 0.000 1.069 856 A HN 0.618 nan 8.150 nan 0.000 0.492 857 T N -1.130 113.461 114.554 0.063 0.000 2.824 857 T HA 0.294 4.644 4.350 0.001 0.000 0.277 857 T C 0.886 175.643 174.700 0.094 0.000 0.975 857 T CA -0.096 62.042 62.100 0.063 0.000 0.966 857 T CB 0.624 69.534 68.868 0.070 0.000 1.054 857 T HN 0.630 nan 8.240 nan 0.000 0.533 858 Q N -0.226 119.630 119.800 0.094 0.000 2.061 858 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 858 Q C 2.488 178.663 176.000 0.292 0.000 0.984 858 Q CA 1.806 57.688 55.803 0.131 0.000 0.846 858 Q CB -0.254 28.597 28.738 0.189 0.000 0.902 858 Q HN 0.863 nan 8.270 nan 0.000 0.421 859 Q N 1.155 121.113 119.800 0.262 0.000 2.014 859 Q HA -0.268 4.073 4.340 0.001 0.000 0.207 859 Q C 1.838 177.976 176.000 0.230 0.000 0.993 859 Q CA 1.745 57.702 55.803 0.257 0.000 0.850 859 Q CB -0.021 28.803 28.738 0.143 0.000 0.916 859 Q HN 0.381 nan 8.270 nan 0.000 0.417 860 E N -0.486 119.811 120.200 0.160 0.000 2.070 860 E HA -0.222 4.128 4.350 0.001 0.000 0.197 860 E C 1.794 178.469 176.600 0.125 0.000 1.004 860 E CA 1.401 57.872 56.400 0.119 0.000 0.805 860 E CB -0.305 29.450 29.700 0.093 0.000 0.744 860 E HN 0.414 nan 8.360 nan 0.000 0.451 861 F N 0.300 120.252 119.950 0.004 0.000 2.095 861 F HA -0.275 4.252 4.527 0.001 0.000 0.298 861 F C 1.956 177.763 175.800 0.012 0.000 1.104 861 F CA 1.557 59.522 58.000 -0.059 0.000 1.232 861 F CB -0.289 38.602 39.000 -0.182 0.000 0.987 861 F HN 0.033 nan 8.300 nan 0.000 0.475 862 Y N 0.077 120.536 120.300 0.266 0.000 2.242 862 Y HA -0.107 4.444 4.550 0.001 0.000 0.291 862 Y C 2.556 178.490 175.900 0.058 0.000 1.137 862 Y CA 1.143 59.362 58.100 0.198 0.000 1.181 862 Y CB -1.305 37.268 38.460 0.189 0.000 0.989 862 Y HN 0.153 nan 8.280 nan 0.000 0.527 863 A N -0.121 122.814 122.820 0.192 0.000 1.930 863 A HA -0.202 4.118 4.320 0.001 0.000 0.217 863 A C 2.118 179.716 177.584 0.023 0.000 1.175 863 A CA 1.796 53.888 52.037 0.092 0.000 0.627 863 A CB -0.529 18.516 19.000 0.075 0.000 0.815 863 A HN 0.353 nan 8.150 nan 0.000 0.443 864 K N -0.089 120.286 120.400 -0.040 0.000 2.365 864 K HA 0.015 4.336 4.320 0.001 0.000 0.199 864 K C 0.228 176.734 176.600 -0.157 0.000 1.045 864 K CA 1.039 57.260 56.287 -0.109 0.000 0.962 864 K CB 0.034 32.438 32.500 -0.160 0.000 0.759 864 K HN 0.438 nan 8.250 nan 0.000 0.469 865 N N 0.152 118.761 118.700 -0.150 0.000 2.497 865 N HA -0.003 4.737 4.740 0.001 0.000 0.284 865 N C 0.296 175.878 175.510 0.119 0.000 1.459 865 N CA 0.364 53.364 53.050 -0.083 0.000 0.899 865 N CB 1.227 39.561 38.487 -0.254 0.000 1.316 865 N HN 0.170 nan 8.380 nan 0.000 0.500 866 S N 1.891 117.636 115.700 0.076 0.000 2.381 866 S HA -0.323 4.147 4.470 0.001 0.000 0.230 866 S C 2.114 176.769 174.600 0.093 0.000 1.052 866 S CA 1.051 59.302 58.200 0.085 0.000 1.068 866 S CB -0.366 62.859 63.200 0.042 0.000 0.918 866 S HN 0.508 nan 8.310 nan 0.000 0.448 867 R N 0.281 120.835 120.500 0.090 0.000 2.096 867 R HA -0.188 4.152 4.340 0.001 0.000 0.240 867 R C 2.085 178.473 176.300 0.146 0.000 1.139 867 R CA 1.816 57.971 56.100 0.091 0.000 0.952 867 R CB -1.425 28.923 30.300 0.080 0.000 0.854 867 R HN 0.648 nan 8.270 nan 0.000 0.436 868 W N 2.878 124.180 121.300 0.002 0.000 2.379 868 W HA -0.079 4.582 4.660 0.001 0.000 0.307 868 W C 1.960 178.514 176.519 0.058 0.000 1.200 868 W CA 2.325 59.687 57.345 0.027 0.000 1.297 868 W CB -0.474 29.002 29.460 0.026 0.000 1.140 868 W HN 0.102 nan 8.180 nan 0.000 0.507 869 T N 0.737 115.337 114.554 0.077 0.000 2.746 869 T HA -0.227 4.123 4.350 0.001 0.000 0.267 869 T C 1.418 176.011 174.700 -0.177 0.000 1.039 869 T CA 1.973 63.995 62.100 -0.130 0.000 1.142 869 T CB -0.381 68.545 68.868 0.096 0.000 0.866 869 T HN 0.288 nan 8.240 nan 0.000 0.444 870 E N 0.583 120.734 120.200 -0.082 0.000 2.153 870 E HA -0.048 4.303 4.350 0.001 0.000 0.194 870 E C 2.553 179.085 176.600 -0.114 0.000 0.988 870 E CA 0.800 57.147 56.400 -0.088 0.000 0.811 870 E CB -0.355 29.321 29.700 -0.040 0.000 0.746 870 E HN 0.550 nan 8.360 nan 0.000 0.466 871 G N 1.175 109.908 108.800 -0.111 0.000 2.422 871 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 871 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 871 G C 1.560 176.355 174.900 -0.174 0.000 1.146 871 G CA 0.436 45.471 45.100 -0.108 0.000 0.769 871 G HN 0.087 nan 8.290 nan 0.000 0.547 872 L N -0.046 121.002 121.223 -0.291 0.000 2.056 872 L HA 0.044 4.385 4.340 0.001 0.000 0.207 872 L C 2.816 179.546 176.870 -0.234 0.000 1.078 872 L CA 0.553 55.208 54.840 -0.309 0.000 0.749 872 L CB -0.340 41.429 42.059 -0.484 0.000 0.901 872 L HN 0.176 nan 8.230 nan 0.000 0.433 873 I N -0.951 119.483 120.570 -0.227 0.000 2.179 873 I HA -0.302 3.868 4.170 0.001 0.000 0.242 873 I C 2.857 178.853 176.117 -0.200 0.000 1.088 873 I CA 1.314 62.491 61.300 -0.205 0.000 1.357 873 I CB -0.279 37.611 38.000 -0.184 0.000 1.051 873 I HN 0.199 nan 8.210 nan 0.000 0.409 874 S N 0.473 116.070 115.700 -0.172 0.000 2.348 874 S HA -0.197 4.273 4.470 0.001 0.000 0.221 874 S C 2.223 176.723 174.600 -0.166 0.000 1.033 874 S CA 1.577 59.680 58.200 -0.162 0.000 1.010 874 S CB -0.266 62.870 63.200 -0.105 0.000 0.891 874 S HN 0.472 nan 8.310 nan 0.000 0.442 875 A N 0.243 122.983 122.820 -0.134 0.000 1.933 875 A HA -0.036 4.284 4.320 0.001 0.000 0.218 875 A C 2.396 179.902 177.584 -0.130 0.000 1.175 875 A CA 2.099 54.071 52.037 -0.108 0.000 0.628 875 A CB -1.263 17.687 19.000 -0.082 0.000 0.814 875 A HN 0.584 nan 8.150 nan 0.000 0.444 876 S N -0.407 115.198 115.700 -0.159 0.000 2.368 876 S HA -0.200 4.270 4.470 0.001 0.000 0.224 876 S C 2.125 176.592 174.600 -0.223 0.000 1.029 876 S CA 2.021 60.124 58.200 -0.162 0.000 0.988 876 S CB -0.278 62.824 63.200 -0.163 0.000 0.838 876 S HN 0.573 nan 8.310 nan 0.000 0.462 877 K N 1.288 121.496 120.400 -0.320 0.000 2.097 877 K HA 0.076 4.397 4.320 0.001 0.000 0.206 877 K C 1.954 178.183 176.600 -0.619 0.000 1.049 877 K CA 1.509 57.461 56.287 -0.558 0.000 0.933 877 K CB -0.746 31.343 32.500 -0.686 0.000 0.717 877 K HN 0.339 nan 8.250 nan 0.000 0.442 878 A N 0.118 122.727 122.820 -0.351 0.000 1.930 878 A HA -0.071 4.250 4.320 0.001 0.000 0.217 878 A C 2.272 179.839 177.584 -0.027 0.000 1.175 878 A CA 1.644 53.605 52.037 -0.125 0.000 0.627 878 A CB -0.653 18.322 19.000 -0.041 0.000 0.815 878 A HN 0.142 nan 8.150 nan 0.000 0.443 879 V N -0.018 119.858 119.914 -0.063 0.000 2.343 879 V HA -0.180 3.941 4.120 0.001 0.000 0.247 879 V C 2.815 178.912 176.094 0.004 0.000 1.051 879 V CA 1.909 64.200 62.300 -0.016 0.000 1.036 879 V CB -1.457 30.347 31.823 -0.032 0.000 0.654 879 V HN 0.605 nan 8.190 nan 0.000 0.451 880 G N -0.991 107.777 108.800 -0.052 0.000 2.446 880 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 880 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 880 G C 1.283 176.272 174.900 0.148 0.000 1.168 880 G CA 0.849 45.943 45.100 -0.009 0.000 0.771 880 G HN 0.503 nan 8.290 nan 0.000 0.551 881 W N 1.276 122.571 121.300 -0.009 0.000 2.388 881 W HA 0.087 4.748 4.660 0.001 0.000 0.294 881 W C 2.693 179.210 176.519 -0.003 0.000 1.212 881 W CA 0.494 57.834 57.345 -0.007 0.000 1.271 881 W CB -1.197 28.259 29.460 -0.007 0.000 1.126 881 W HN 0.247 nan 8.180 nan 0.000 0.535 882 G N 0.361 109.297 108.800 0.227 0.000 2.440 882 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 882 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 882 G C 1.795 176.750 174.900 0.092 0.000 1.154 882 G CA 1.880 47.059 45.100 0.131 0.000 0.767 882 G HN 0.249 nan 8.290 nan 0.000 0.552 883 A N 0.325 123.196 122.820 0.085 0.000 1.877 883 A HA -0.038 4.283 4.320 0.001 0.000 0.216 883 A C 2.538 180.159 177.584 0.061 0.000 1.186 883 A CA 2.518 54.591 52.037 0.060 0.000 0.620 883 A CB -1.058 17.971 19.000 0.049 0.000 0.822 883 A HN 0.292 nan 8.150 nan 0.000 0.443 884 T N -0.024 114.582 114.554 0.086 0.000 2.788 884 T HA -0.179 4.171 4.350 0.001 0.000 0.268 884 T C 2.071 176.795 174.700 0.039 0.000 1.044 884 T CA 1.709 63.848 62.100 0.066 0.000 1.139 884 T CB -0.262 68.660 68.868 0.090 0.000 0.867 884 T HN 0.592 nan 8.240 nan 0.000 0.454 885 Q N 0.194 120.021 119.800 0.046 0.000 2.050 885 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 885 Q C 2.399 178.410 176.000 0.018 0.000 0.980 885 Q CA 1.135 56.950 55.803 0.020 0.000 0.840 885 Q CB -0.346 28.411 28.738 0.031 0.000 0.898 885 Q HN 0.439 nan 8.270 nan 0.000 0.424 886 L N 0.243 121.483 121.223 0.028 0.000 2.046 886 L HA -0.192 4.149 4.340 0.001 0.000 0.208 886 L C 2.215 179.094 176.870 0.016 0.000 1.077 886 L CA 0.878 55.729 54.840 0.019 0.000 0.747 886 L CB -0.174 41.897 42.059 0.020 0.000 0.896 886 L HN 0.055 nan 8.230 nan 0.000 0.432 887 V N 0.159 120.084 119.914 0.019 0.000 2.287 887 V HA -0.335 3.785 4.120 0.001 0.000 0.248 887 V C 2.534 178.636 176.094 0.014 0.000 1.053 887 V CA 2.179 64.490 62.300 0.018 0.000 1.027 887 V CB -0.629 31.206 31.823 0.021 0.000 0.646 887 V HN 0.569 nan 8.190 nan 0.000 0.447 888 E N 0.714 120.920 120.200 0.009 0.000 2.077 888 E HA -0.195 4.155 4.350 0.001 0.000 0.193 888 E C 2.101 178.700 176.600 -0.000 0.000 0.989 888 E CA 1.770 58.172 56.400 0.002 0.000 0.800 888 E CB -0.529 29.164 29.700 -0.012 0.000 0.746 888 E HN 0.513 nan 8.360 nan 0.000 0.452 889 A N 0.774 123.592 122.820 -0.004 0.000 1.902 889 A HA -0.062 4.259 4.320 0.001 0.000 0.217 889 A C 2.455 180.030 177.584 -0.016 0.000 1.181 889 A CA 2.162 54.192 52.037 -0.012 0.000 0.623 889 A CB -1.063 17.934 19.000 -0.005 0.000 0.818 889 A HN 0.417 nan 8.150 nan 0.000 0.443 890 A N -0.225 122.594 122.820 -0.002 0.000 1.898 890 A HA -0.201 4.120 4.320 0.001 0.000 0.216 890 A C 1.976 179.559 177.584 -0.003 0.000 1.181 890 A CA 1.826 53.862 52.037 -0.000 0.000 0.620 890 A CB -0.595 18.412 19.000 0.013 0.000 0.819 890 A HN 0.621 nan 8.150 nan 0.000 0.442 891 D N -0.362 120.049 120.400 0.018 0.000 2.097 891 D HA -0.189 4.452 4.640 0.001 0.000 0.195 891 D C 1.551 177.911 176.300 0.100 0.000 0.989 891 D CA 1.304 55.334 54.000 0.050 0.000 0.827 891 D CB -0.073 40.769 40.800 0.071 0.000 0.966 891 D HN 0.136 nan 8.370 nan 0.000 0.456 892 K N 0.668 121.114 120.400 0.076 0.000 2.057 892 K HA -0.078 4.243 4.320 0.001 0.000 0.207 892 K C 2.086 178.688 176.600 0.004 0.000 1.049 892 K CA 0.336 56.677 56.287 0.091 0.000 0.931 892 K CB -0.902 31.599 32.500 0.002 0.000 0.714 892 K HN 0.169 nan 8.250 nan 0.000 0.440 893 V N 0.605 120.457 119.914 -0.103 0.000 2.488 893 V HA -0.120 4.000 4.120 0.001 0.000 0.246 893 V C 2.114 178.077 176.094 -0.218 0.000 1.046 893 V CA 0.980 63.118 62.300 -0.270 0.000 1.053 893 V CB 0.140 31.645 31.823 -0.530 0.000 0.679 893 V HN -0.035 nan 8.190 nan 0.000 0.458 894 V N 0.021 119.865 119.914 -0.116 0.000 2.379 894 V HA -0.114 4.006 4.120 0.001 0.000 0.245 894 V C 2.100 178.130 176.094 -0.107 0.000 1.044 894 V CA 2.128 64.385 62.300 -0.070 0.000 1.036 894 V CB -0.323 31.482 31.823 -0.030 0.000 0.664 894 V HN 0.475 nan 8.190 nan 0.000 0.453 895 L N -2.058 119.064 121.223 -0.168 0.000 2.590 895 L HA 0.262 4.602 4.340 0.001 0.000 0.227 895 L C 1.398 177.878 176.870 -0.649 0.000 1.099 895 L CA 0.145 54.765 54.840 -0.368 0.000 0.872 895 L CB -0.106 41.704 42.059 -0.415 0.000 1.088 895 L HN 0.419 nan 8.230 nan 0.000 0.479 896 H N -0.950 118.091 119.070 -0.048 0.000 4.179 896 H HA 0.306 4.862 4.556 0.000 0.000 0.413 896 H C 0.407 175.698 175.328 -0.061 0.000 1.368 896 H CA 0.491 56.512 56.048 -0.045 0.000 1.046 896 H CB 0.461 30.197 29.762 -0.043 0.000 0.902 896 H HN -0.149 nan 8.280 nan 0.000 0.774 897 T N -1.115 113.497 114.554 0.098 0.000 3.296 897 T HA 0.351 4.701 4.350 0.001 0.000 0.285 897 T C 0.837 175.516 174.700 -0.035 0.000 1.014 897 T CA -0.154 61.949 62.100 0.005 0.000 0.920 897 T CB -0.343 68.532 68.868 0.013 0.000 1.143 897 T HN 0.602 nan 8.240 nan 0.000 0.522 898 G N 1.350 110.119 108.800 -0.050 0.000 2.716 898 G HA2 0.420 4.381 3.960 0.001 0.000 0.251 898 G HA3 0.420 4.381 3.960 0.001 0.000 0.251 898 G C -0.547 174.263 174.900 -0.150 0.000 1.224 898 G CA -0.818 44.232 45.100 -0.083 0.000 0.891 898 G HN 0.503 nan 8.290 nan 0.000 0.561 899 K N -0.601 119.730 120.400 -0.116 0.000 2.156 899 K HA 0.261 4.581 4.320 0.001 0.000 0.271 899 K C 0.158 176.687 176.600 -0.118 0.000 0.995 899 K CA -0.577 55.651 56.287 -0.099 0.000 0.890 899 K CB 1.574 34.064 32.500 -0.016 0.000 1.073 899 K HN 0.479 nan 8.250 nan 0.000 0.454 900 Y N 1.428 121.734 120.300 0.010 0.000 2.352 900 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 900 Y C 1.600 177.505 175.900 0.007 0.000 1.136 900 Y CA 1.246 59.350 58.100 0.006 0.000 1.227 900 Y CB 0.003 38.465 38.460 0.004 0.000 0.991 900 Y HN 0.703 nan 8.280 nan 0.000 0.545 901 E N -0.200 120.087 120.200 0.145 0.000 2.110 901 E HA -0.214 4.137 4.350 0.001 0.000 0.193 901 E C 2.038 178.680 176.600 0.070 0.000 0.988 901 E CA 1.329 57.789 56.400 0.099 0.000 0.804 901 E CB -0.087 29.658 29.700 0.075 0.000 0.745 901 E HN 0.307 nan 8.360 nan 0.000 0.458 902 E N 0.177 120.402 120.200 0.042 0.000 2.106 902 E HA -0.131 4.220 4.350 0.001 0.000 0.192 902 E C 1.742 178.357 176.600 0.026 0.000 0.984 902 E CA 0.487 56.902 56.400 0.024 0.000 0.806 902 E CB -0.186 29.514 29.700 -0.001 0.000 0.750 902 E HN 0.202 nan 8.360 nan 0.000 0.458 903 L N 0.247 121.488 121.223 0.029 0.000 2.093 903 L HA -0.029 4.312 4.340 0.001 0.000 0.208 903 L C 2.073 178.949 176.870 0.010 0.000 1.085 903 L CA 1.509 56.365 54.840 0.027 0.000 0.755 903 L CB -0.425 41.668 42.059 0.056 0.000 0.904 903 L HN 0.240 nan 8.230 nan 0.000 0.435 904 I N -1.712 118.872 120.570 0.024 0.000 2.226 904 I HA -0.278 3.892 4.170 0.001 0.000 0.245 904 I C 2.277 178.369 176.117 -0.041 0.000 1.100 904 I CA 1.154 62.429 61.300 -0.041 0.000 1.374 904 I CB -0.296 37.725 38.000 0.034 0.000 1.057 904 I HN 0.070 nan 8.210 nan 0.000 0.413 905 V N -0.044 119.916 119.914 0.076 0.000 2.307 905 V HA -0.307 3.813 4.120 0.001 0.000 0.245 905 V C 2.530 178.675 176.094 0.084 0.000 1.045 905 V CA 1.740 64.124 62.300 0.139 0.000 1.024 905 V CB -0.640 31.244 31.823 0.102 0.000 0.651 905 V HN 0.562 nan 8.190 nan 0.000 0.449 906 C N -0.063 119.260 119.300 0.038 0.000 2.411 906 C HA -0.128 4.333 4.460 0.001 0.000 0.279 906 C C 3.101 178.097 174.990 0.011 0.000 1.288 906 C CA 1.417 60.453 59.018 0.030 0.000 1.764 906 C CB -1.134 26.618 27.740 0.020 0.000 1.974 906 C HN 0.612 nan 8.230 nan 0.000 0.498 907 S N -0.657 115.015 115.700 -0.048 0.000 2.387 907 S HA -0.117 4.353 4.470 0.001 0.000 0.226 907 S C 1.662 176.213 174.600 -0.082 0.000 1.026 907 S CA 0.973 59.118 58.200 -0.092 0.000 0.972 907 S CB -0.410 62.687 63.200 -0.173 0.000 0.814 907 S HN 0.677 nan 8.310 nan 0.000 0.477 908 H N 1.694 120.781 119.070 0.029 0.000 2.326 908 H HA 0.046 4.602 4.556 0.000 0.000 0.301 908 H C 2.151 177.496 175.328 0.028 0.000 1.081 908 H CA 1.262 57.325 56.048 0.026 0.000 1.334 908 H CB -0.321 29.455 29.762 0.024 0.000 1.385 908 H HN 0.536 nan 8.280 nan 0.000 0.504 909 E N 0.367 120.660 120.200 0.155 0.000 2.110 909 E HA -0.130 4.220 4.350 0.001 0.000 0.193 909 E C 2.317 178.964 176.600 0.078 0.000 0.988 909 E CA 0.590 57.052 56.400 0.103 0.000 0.804 909 E CB -0.087 29.665 29.700 0.088 0.000 0.745 909 E HN 0.361 nan 8.360 nan 0.000 0.458 910 I N 0.829 121.437 120.570 0.063 0.000 2.315 910 I HA -0.221 3.949 4.170 0.001 0.000 0.248 910 I C 2.277 178.421 176.117 0.046 0.000 1.117 910 I CA 0.853 62.184 61.300 0.051 0.000 1.404 910 I CB -0.006 38.018 38.000 0.039 0.000 1.071 910 I HN 0.007 nan 8.210 nan 0.000 0.419 911 A N 0.393 123.244 122.820 0.051 0.000 2.015 911 A HA -0.055 4.266 4.320 0.001 0.000 0.219 911 A C 2.397 180.013 177.584 0.052 0.000 1.163 911 A CA 1.414 53.481 52.037 0.050 0.000 0.646 911 A CB -0.696 18.340 19.000 0.060 0.000 0.806 911 A HN 0.529 nan 8.150 nan 0.000 0.448 912 A N 0.346 123.203 122.820 0.061 0.000 1.929 912 A HA -0.032 4.289 4.320 0.001 0.000 0.216 912 A C 2.498 180.106 177.584 0.040 0.000 1.176 912 A CA 2.010 54.078 52.037 0.051 0.000 0.628 912 A CB -0.874 18.160 19.000 0.056 0.000 0.816 912 A HN 0.930 nan 8.150 nan 0.000 0.444 913 S N 0.230 115.955 115.700 0.041 0.000 2.383 913 S HA -0.183 4.287 4.470 0.001 0.000 0.227 913 S C 1.987 176.597 174.600 0.016 0.000 1.026 913 S CA 2.058 60.275 58.200 0.028 0.000 0.981 913 S CB -1.389 61.832 63.200 0.035 0.000 0.818 913 S HN 0.744 nan 8.310 nan 0.000 0.472 914 T N 0.061 114.627 114.554 0.021 0.000 2.904 914 T HA 0.255 4.605 4.350 0.001 0.000 0.267 914 T C 2.028 176.740 174.700 0.020 0.000 1.059 914 T CA 0.911 63.020 62.100 0.016 0.000 1.137 914 T CB -0.819 68.060 68.868 0.019 0.000 0.879 914 T HN 0.551 nan 8.240 nan 0.000 0.467 915 A N 1.523 124.359 122.820 0.026 0.000 1.933 915 A HA -0.102 4.218 4.320 0.001 0.000 0.218 915 A C 2.424 180.024 177.584 0.026 0.000 1.175 915 A CA 1.855 53.909 52.037 0.029 0.000 0.628 915 A CB -0.899 18.120 19.000 0.032 0.000 0.814 915 A HN 0.514 nan 8.150 nan 0.000 0.444 916 Q N -0.557 119.255 119.800 0.021 0.000 2.167 916 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 916 Q C 1.772 177.775 176.000 0.006 0.000 0.970 916 Q CA 1.594 57.406 55.803 0.015 0.000 0.855 916 Q CB -0.493 28.251 28.738 0.010 0.000 0.911 916 Q HN 0.517 nan 8.270 nan 0.000 0.438 917 L N -0.744 120.478 121.223 -0.001 0.000 2.056 917 L HA -0.054 4.287 4.340 0.001 0.000 0.207 917 L C 2.010 178.886 176.870 0.010 0.000 1.078 917 L CA 1.453 56.285 54.840 -0.014 0.000 0.749 917 L CB -0.750 41.296 42.059 -0.022 0.000 0.901 917 L HN 0.125 nan 8.230 nan 0.000 0.433 918 V N 0.303 120.232 119.914 0.026 0.000 2.295 918 V HA -0.297 3.823 4.120 0.001 0.000 0.246 918 V C 2.839 178.969 176.094 0.061 0.000 1.049 918 V CA 1.690 64.017 62.300 0.045 0.000 1.024 918 V CB -1.429 30.420 31.823 0.042 0.000 0.648 918 V HN 0.613 nan 8.190 nan 0.000 0.447 919 A N 0.046 122.897 122.820 0.052 0.000 1.883 919 A HA -0.162 4.158 4.320 0.001 0.000 0.217 919 A C 2.449 180.087 177.584 0.090 0.000 1.186 919 A CA 2.268 54.343 52.037 0.064 0.000 0.624 919 A CB -0.921 18.108 19.000 0.049 0.000 0.822 919 A HN 0.592 nan 8.150 nan 0.000 0.444 920 A N -0.544 122.316 122.820 0.066 0.000 1.908 920 A HA -0.106 4.214 4.320 0.001 0.000 0.218 920 A C 2.442 180.120 177.584 0.156 0.000 1.181 920 A CA 2.233 54.311 52.037 0.068 0.000 0.627 920 A CB -0.859 18.122 19.000 -0.031 0.000 0.818 920 A HN 0.479 nan 8.150 nan 0.000 0.445 921 S N -0.291 115.491 115.700 0.137 0.000 2.383 921 S HA -0.113 4.357 4.470 0.001 0.000 0.227 921 S C 1.880 176.671 174.600 0.318 0.000 1.026 921 S CA 1.430 59.774 58.200 0.240 0.000 0.981 921 S CB -0.210 63.075 63.200 0.142 0.000 0.818 921 S HN 0.634 nan 8.310 nan 0.000 0.472 922 K N 1.032 121.552 120.400 0.200 0.000 2.147 922 K HA -0.038 4.282 4.320 0.001 0.000 0.205 922 K C 1.953 178.638 176.600 0.141 0.000 1.049 922 K CA 0.894 57.270 56.287 0.148 0.000 0.936 922 K CB -0.514 32.044 32.500 0.098 0.000 0.722 922 K HN 0.149 nan 8.250 nan 0.000 0.446 923 V N 2.160 122.191 119.914 0.195 0.000 2.252 923 V HA -0.310 3.810 4.120 0.001 0.000 0.255 923 V C 1.772 177.859 176.094 -0.012 0.000 1.071 923 V CA 1.872 64.252 62.300 0.134 0.000 1.050 923 V CB -0.310 31.673 31.823 0.266 0.000 0.654 923 V HN 0.317 nan 8.190 nan 0.000 0.448 924 K N -0.516 119.815 120.400 -0.116 0.000 2.410 924 K HA 0.428 4.749 4.320 0.001 0.000 0.200 924 K C 0.364 176.869 176.600 -0.157 0.000 1.023 924 K CA 0.413 56.511 56.287 -0.315 0.000 1.149 924 K CB 0.558 32.532 32.500 -0.877 0.000 0.859 924 K HN 0.497 nan 8.250 nan 0.000 0.514 925 A N 2.076 124.876 122.820 -0.034 0.000 2.256 925 A HA 0.530 4.850 4.320 0.001 0.000 0.318 925 A C 0.100 177.680 177.584 -0.006 0.000 1.103 925 A CA -0.480 51.553 52.037 -0.007 0.000 0.860 925 A CB 0.518 19.549 19.000 0.052 0.000 1.182 925 A HN 0.416 nan 8.150 nan 0.000 0.501 926 N N -1.459 117.248 118.700 0.013 0.000 3.157 926 N HA 0.320 5.060 4.740 0.001 0.000 0.291 926 N C -1.078 174.455 175.510 0.039 0.000 1.515 926 N CA -0.786 52.276 53.050 0.021 0.000 0.807 926 N CB 0.602 39.101 38.487 0.019 0.000 1.672 926 N HN 0.531 nan 8.380 nan 0.000 0.592 927 K N 0.038 120.447 120.400 0.016 0.000 1.981 927 K HA 0.061 4.381 4.320 0.001 0.000 0.220 927 K C -0.675 175.906 176.600 -0.032 0.000 1.176 927 K CA 0.139 56.412 56.287 -0.024 0.000 1.181 927 K CB -0.729 31.745 32.500 -0.043 0.000 1.218 927 K HN 0.514 nan 8.250 nan 0.000 0.260 928 H N 0.507 119.505 119.070 -0.120 0.000 3.037 928 H HA 0.192 4.748 4.556 0.001 0.000 0.355 928 H C -0.877 174.360 175.328 -0.152 0.000 1.263 928 H CA -0.557 55.410 56.048 -0.135 0.000 1.129 928 H CB 2.246 31.960 29.762 -0.081 0.000 1.861 928 H HN 0.606 nan 8.280 nan 0.000 0.546 929 S N 1.565 117.358 115.700 0.156 0.000 2.681 929 S HA 0.367 4.837 4.470 0.001 0.000 0.270 929 S C -2.540 172.200 174.600 0.233 0.000 1.209 929 S CA -1.540 56.774 58.200 0.189 0.000 0.988 929 S CB 1.401 64.754 63.200 0.255 0.000 1.006 929 S HN 0.393 nan 8.310 nan 0.000 0.558 930 P HA 0.200 nan 4.420 nan 0.000 0.238 930 P C -1.049 176.427 177.300 0.293 0.000 1.679 930 P CA 0.388 63.630 63.100 0.237 0.000 1.080 930 P CB -1.241 30.537 31.700 0.130 0.000 1.961 931 H N -0.864 118.244 119.070 0.063 0.000 3.023 931 H HA -0.187 4.370 4.556 0.001 0.000 0.265 931 H C 0.980 176.340 175.328 0.053 0.000 0.715 931 H CA -0.068 56.009 56.048 0.049 0.000 0.826 931 H CB -0.679 29.100 29.762 0.029 0.000 1.431 931 H HN 0.175 nan 8.280 nan 0.000 0.280 932 L N 2.940 124.226 121.223 0.105 0.000 2.217 932 L HA -0.091 4.250 4.340 0.001 0.000 0.211 932 L C 2.124 179.050 176.870 0.093 0.000 1.107 932 L CA 2.043 56.935 54.840 0.088 0.000 0.783 932 L CB -0.672 41.420 42.059 0.056 0.000 0.919 932 L HN 0.740 nan 8.230 nan 0.000 0.442 933 S N -0.419 115.347 115.700 0.110 0.000 2.345 933 S HA -0.274 4.197 4.470 0.001 0.000 0.220 933 S C 2.221 176.885 174.600 0.108 0.000 1.031 933 S CA 1.145 59.410 58.200 0.108 0.000 0.996 933 S CB -0.785 62.493 63.200 0.130 0.000 0.882 933 S HN 0.578 nan 8.310 nan 0.000 0.445 934 R N 0.618 121.205 120.500 0.144 0.000 2.091 934 R HA -0.081 4.259 4.340 0.001 0.000 0.238 934 R C 2.404 178.742 176.300 0.062 0.000 1.136 934 R CA 1.559 57.705 56.100 0.076 0.000 0.959 934 R CB -0.547 29.782 30.300 0.047 0.000 0.856 934 R HN 0.472 nan 8.270 nan 0.000 0.437 935 L N 1.203 122.472 121.223 0.078 0.000 2.083 935 L HA -0.156 4.184 4.340 0.001 0.000 0.209 935 L C 2.034 178.936 176.870 0.053 0.000 1.083 935 L CA 1.773 56.651 54.840 0.063 0.000 0.752 935 L CB -0.353 41.750 42.059 0.073 0.000 0.899 935 L HN 0.245 nan 8.230 nan 0.000 0.433 936 Q N -0.642 119.192 119.800 0.057 0.000 2.119 936 Q HA -0.192 4.148 4.340 0.001 0.000 0.201 936 Q C 2.016 178.039 176.000 0.039 0.000 0.972 936 Q CA 1.784 57.616 55.803 0.047 0.000 0.847 936 Q CB -0.076 28.690 28.738 0.047 0.000 0.903 936 Q HN 0.653 nan 8.270 nan 0.000 0.433 937 E N -0.169 120.055 120.200 0.040 0.000 2.106 937 E HA -0.171 4.179 4.350 0.001 0.000 0.192 937 E C 2.089 178.704 176.600 0.026 0.000 0.984 937 E CA 1.084 57.502 56.400 0.030 0.000 0.806 937 E CB -0.104 29.612 29.700 0.027 0.000 0.750 937 E HN 0.335 nan 8.360 nan 0.000 0.458 938 C N 0.385 119.702 119.300 0.028 0.000 2.425 938 C HA -0.088 4.372 4.460 0.001 0.000 0.277 938 C C 3.040 178.045 174.990 0.024 0.000 1.280 938 C CA 0.868 59.900 59.018 0.023 0.000 1.744 938 C CB -0.728 27.026 27.740 0.025 0.000 1.989 938 C HN 0.432 nan 8.230 nan 0.000 0.491 939 S N -0.155 115.562 115.700 0.029 0.000 2.383 939 S HA -0.090 4.380 4.470 0.001 0.000 0.227 939 S C 2.077 176.693 174.600 0.027 0.000 1.026 939 S CA 1.068 59.285 58.200 0.029 0.000 0.981 939 S CB -0.177 63.043 63.200 0.032 0.000 0.818 939 S HN 0.608 nan 8.310 nan 0.000 0.472 940 R N 0.090 120.606 120.500 0.026 0.000 2.073 940 R HA -0.039 4.301 4.340 0.001 0.000 0.234 940 R C 2.448 178.761 176.300 0.021 0.000 1.134 940 R CA 1.842 57.956 56.100 0.024 0.000 0.952 940 R CB -1.046 29.267 30.300 0.023 0.000 0.850 940 R HN 0.340 nan 8.270 nan 0.000 0.433 941 T N 1.037 115.603 114.554 0.019 0.000 2.684 941 T HA -0.110 4.241 4.350 0.001 0.000 0.267 941 T C 2.056 176.766 174.700 0.016 0.000 1.036 941 T CA 1.406 63.516 62.100 0.016 0.000 1.148 941 T CB -0.203 68.673 68.868 0.013 0.000 0.863 941 T HN -0.010 nan 8.240 nan 0.000 0.436 942 V N 2.575 122.500 119.914 0.018 0.000 2.287 942 V HA -0.199 3.922 4.120 0.001 0.000 0.248 942 V C 2.421 178.528 176.094 0.021 0.000 1.053 942 V CA 1.615 63.926 62.300 0.018 0.000 1.027 942 V CB -0.635 31.200 31.823 0.020 0.000 0.646 942 V HN 0.458 nan 8.190 nan 0.000 0.447 943 N N 0.037 118.753 118.700 0.027 0.000 2.166 943 N HA -0.177 4.563 4.740 0.001 0.000 0.186 943 N C 1.844 177.372 175.510 0.030 0.000 1.019 943 N CA 1.452 54.523 53.050 0.034 0.000 0.856 943 N CB -0.256 38.254 38.487 0.037 0.000 0.993 943 N HN 0.608 nan 8.380 nan 0.000 0.426 944 E N 0.320 120.534 120.200 0.023 0.000 2.047 944 E HA -0.025 4.325 4.350 0.001 0.000 0.191 944 E C 1.963 178.571 176.600 0.013 0.000 0.987 944 E CA 0.644 57.056 56.400 0.019 0.000 0.799 944 E CB 0.129 29.838 29.700 0.015 0.000 0.752 944 E HN 0.158 nan 8.360 nan 0.000 0.449 945 R N 0.229 120.735 120.500 0.010 0.000 2.120 945 R HA -0.057 4.283 4.340 0.001 0.000 0.234 945 R C 2.108 178.406 176.300 -0.003 0.000 1.123 945 R CA 1.134 57.236 56.100 0.004 0.000 0.975 945 R CB -0.608 29.694 30.300 0.004 0.000 0.866 945 R HN 0.162 nan 8.270 nan 0.000 0.446 946 A N 0.941 123.761 122.820 -0.001 0.000 1.929 946 A HA 0.022 4.343 4.320 0.001 0.000 0.216 946 A C 2.350 179.914 177.584 -0.033 0.000 1.176 946 A CA 1.493 53.518 52.037 -0.019 0.000 0.628 946 A CB -0.405 18.594 19.000 -0.002 0.000 0.816 946 A HN 0.313 nan 8.150 nan 0.000 0.444 947 A N 0.364 123.186 122.820 0.003 0.000 1.930 947 A HA -0.159 4.161 4.320 0.001 0.000 0.217 947 A C 1.880 179.463 177.584 -0.002 0.000 1.175 947 A CA 1.650 53.697 52.037 0.016 0.000 0.627 947 A CB -0.564 18.459 19.000 0.037 0.000 0.815 947 A HN 0.519 nan 8.150 nan 0.000 0.443 948 N N 0.240 118.937 118.700 -0.004 0.000 2.166 948 N HA -0.114 4.626 4.740 0.001 0.000 0.186 948 N C 1.673 177.172 175.510 -0.018 0.000 1.019 948 N CA 1.509 54.554 53.050 -0.008 0.000 0.856 948 N CB -0.536 37.948 38.487 -0.005 0.000 0.993 948 N HN 0.263 nan 8.380 nan 0.000 0.426 949 V N 0.720 120.618 119.914 -0.027 0.000 2.343 949 V HA -0.151 3.970 4.120 0.001 0.000 0.247 949 V C 2.406 178.473 176.094 -0.044 0.000 1.051 949 V CA 1.075 63.355 62.300 -0.032 0.000 1.036 949 V CB -0.424 31.375 31.823 -0.039 0.000 0.654 949 V HN 0.056 nan 8.190 nan 0.000 0.451 950 V N 0.297 120.169 119.914 -0.070 0.000 2.343 950 V HA -0.262 3.858 4.120 0.001 0.000 0.247 950 V C 2.685 178.761 176.094 -0.029 0.000 1.051 950 V CA 2.051 64.308 62.300 -0.072 0.000 1.036 950 V CB -1.107 30.657 31.823 -0.097 0.000 0.654 950 V HN 0.564 nan 8.190 nan 0.000 0.451 951 A N -0.344 122.465 122.820 -0.019 0.000 1.902 951 A HA -0.189 4.131 4.320 0.001 0.000 0.217 951 A C 2.464 180.029 177.584 -0.032 0.000 1.181 951 A CA 2.193 54.221 52.037 -0.016 0.000 0.623 951 A CB -0.659 18.337 19.000 -0.007 0.000 0.818 951 A HN 0.519 nan 8.150 nan 0.000 0.443 952 S N -0.455 115.225 115.700 -0.033 0.000 2.402 952 S HA -0.102 4.368 4.470 0.001 0.000 0.229 952 S C 1.967 176.524 174.600 -0.071 0.000 1.021 952 S CA 1.638 59.812 58.200 -0.043 0.000 0.974 952 S CB -0.428 62.755 63.200 -0.028 0.000 0.800 952 S HN 0.695 nan 8.310 nan 0.000 0.484 953 T N 2.282 116.799 114.554 -0.061 0.000 2.770 953 T HA -0.011 4.340 4.350 0.001 0.000 0.263 953 T C 1.800 176.391 174.700 -0.182 0.000 1.039 953 T CA 0.989 63.032 62.100 -0.096 0.000 1.142 953 T CB -0.145 68.729 68.868 0.011 0.000 0.868 953 T HN 0.368 nan 8.240 nan 0.000 0.435 954 K N 1.100 121.441 120.400 -0.098 0.000 2.009 954 K HA -0.083 4.238 4.320 0.001 0.000 0.210 954 K C 2.771 179.296 176.600 -0.124 0.000 1.049 954 K CA 1.606 57.839 56.287 -0.090 0.000 0.929 954 K CB -0.240 32.239 32.500 -0.036 0.000 0.714 954 K HN 0.155 nan 8.250 nan 0.000 0.440 955 S N 0.274 115.911 115.700 -0.104 0.000 2.359 955 S HA -0.135 4.335 4.470 0.001 0.000 0.224 955 S C 2.120 176.636 174.600 -0.140 0.000 1.035 955 S CA 1.454 59.596 58.200 -0.097 0.000 1.018 955 S CB -0.606 62.553 63.200 -0.068 0.000 0.876 955 S HN 0.587 nan 8.310 nan 0.000 0.448 956 G N 0.878 109.561 108.800 -0.194 0.000 2.418 956 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 956 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 956 G C 1.277 175.957 174.900 -0.368 0.000 1.158 956 G CA 0.963 45.917 45.100 -0.243 0.000 0.771 956 G HN 0.545 nan 8.290 nan 0.000 0.545 957 Q N 0.727 120.189 119.800 -0.563 0.000 2.061 957 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 957 Q C 2.506 178.385 176.000 -0.203 0.000 0.984 957 Q CA 2.096 57.567 55.803 -0.553 0.000 0.846 957 Q CB -0.222 28.264 28.738 -0.421 0.000 0.902 957 Q HN 0.779 nan 8.270 nan 0.000 0.421 958 E N -0.193 119.918 120.200 -0.148 0.000 2.072 958 E HA -0.224 4.126 4.350 0.001 0.000 0.190 958 E C 2.023 178.586 176.600 -0.060 0.000 0.982 958 E CA 1.030 57.385 56.400 -0.075 0.000 0.803 958 E CB -0.353 29.312 29.700 -0.058 0.000 0.755 958 E HN 0.516 nan 8.360 nan 0.000 0.453 959 Q N 0.810 120.565 119.800 -0.074 0.000 2.096 959 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 959 Q C 2.402 178.381 176.000 -0.036 0.000 0.982 959 Q CA 1.446 57.219 55.803 -0.050 0.000 0.850 959 Q CB -0.261 28.445 28.738 -0.053 0.000 0.901 959 Q HN 0.373 nan 8.270 nan 0.000 0.422 960 I N 0.921 121.465 120.570 -0.044 0.000 2.361 960 I HA -0.242 3.928 4.170 0.001 0.000 0.251 960 I C 1.822 177.944 176.117 0.007 0.000 1.133 960 I CA 1.152 62.448 61.300 -0.006 0.000 1.413 960 I CB -0.167 37.848 38.000 0.025 0.000 1.073 960 I HN 0.239 nan 8.210 nan 0.000 0.424 961 E N 0.389 120.588 120.200 -0.002 0.000 2.274 961 E HA -0.100 4.251 4.350 0.001 0.000 0.194 961 E C 0.381 176.982 176.600 0.003 0.000 0.996 961 E CA 0.341 56.745 56.400 0.008 0.000 0.840 961 E CB 0.047 29.750 29.700 0.005 0.000 0.772 961 E HN 0.465 nan 8.360 nan 0.000 0.491 962 D N 0.000 120.397 120.400 -0.005 0.000 6.856 962 D HA 0.000 4.640 4.640 0.001 0.000 0.175 962 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 962 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683