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_H 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 -0.009 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 -0.001 0.000 0.688 774 V N 4.585 124.489 119.914 -0.017 0.000 2.540 774 V HA 0.090 4.210 4.120 0.000 0.000 0.297 774 V C 1.128 177.215 176.094 -0.012 0.000 1.024 774 V CA 0.016 62.304 62.300 -0.020 0.000 1.105 774 V CB 0.321 32.122 31.823 -0.037 0.000 0.938 774 V HN 0.313 nan 8.190 nan 0.000 0.482 775 R N 3.994 124.489 120.500 -0.007 0.000 2.522 775 R HA 0.006 4.346 4.340 0.000 0.000 0.284 775 R C 1.320 177.622 176.300 0.004 0.000 1.032 775 R CA 0.229 56.329 56.100 0.000 0.000 1.049 775 R CB 0.163 30.465 30.300 0.003 0.000 0.956 775 R HN 0.776 nan 8.270 nan 0.000 0.422 776 Q N 1.568 121.373 119.800 0.010 0.000 2.112 776 Q HA -0.245 4.096 4.340 0.000 0.000 0.206 776 Q C 0.957 176.976 176.000 0.032 0.000 0.987 776 Q CA 1.818 57.633 55.803 0.020 0.000 0.858 776 Q CB 0.146 28.896 28.738 0.020 0.000 0.905 776 Q HN 0.442 nan 8.270 nan 0.000 0.420 777 E N 0.048 120.265 120.200 0.028 0.000 2.478 777 E HA -0.136 4.214 4.350 0.000 0.000 0.198 777 E C 0.281 176.904 176.600 0.037 0.000 1.046 777 E CA 0.748 57.171 56.400 0.038 0.000 0.870 777 E CB 0.269 29.986 29.700 0.029 0.000 0.818 777 E HN 0.270 nan 8.360 nan 0.000 0.527 778 E N -1.448 118.765 120.200 0.021 0.000 2.630 778 E HA 0.220 4.570 4.350 0.000 0.000 0.218 778 E C 1.205 177.795 176.600 -0.017 0.000 0.977 778 E CA -0.113 56.292 56.400 0.008 0.000 1.038 778 E CB 0.221 29.920 29.700 -0.002 0.000 1.051 778 E HN 0.175 nan 8.360 nan 0.000 0.487 779 L N -0.042 121.173 121.223 -0.012 0.000 2.043 779 L HA -0.167 4.173 4.340 0.000 0.000 0.212 779 L C 2.263 179.034 176.870 -0.165 0.000 1.075 779 L CA 1.659 56.462 54.840 -0.063 0.000 0.752 779 L CB -0.551 41.499 42.059 -0.014 0.000 0.891 779 L HN 0.356 nan 8.230 nan 0.000 0.432 780 G N -0.556 108.190 108.800 -0.090 0.000 2.459 780 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 780 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 780 G C 1.751 176.538 174.900 -0.189 0.000 1.183 780 G CA 0.896 45.875 45.100 -0.202 0.000 0.776 780 G HN 0.490 nan 8.290 nan 0.000 0.552 781 A N -0.038 122.740 122.820 -0.070 0.000 1.908 781 A HA 0.044 4.364 4.320 0.000 0.000 0.218 781 A C 2.623 180.148 177.584 -0.098 0.000 1.181 781 A CA 2.008 54.010 52.037 -0.057 0.000 0.627 781 A CB -0.682 18.304 19.000 -0.024 0.000 0.818 781 A HN 0.298 nan 8.150 nan 0.000 0.445 782 V N -0.845 119.000 119.914 -0.116 0.000 2.358 782 V HA -0.193 3.927 4.120 0.000 0.000 0.246 782 V C 2.474 178.462 176.094 -0.177 0.000 1.047 782 V CA 1.836 64.061 62.300 -0.125 0.000 1.035 782 V CB -0.589 31.168 31.823 -0.110 0.000 0.658 782 V HN 0.406 nan 8.190 nan 0.000 0.452 783 V N 0.072 119.825 119.914 -0.270 0.000 2.515 783 V HA -0.209 3.911 4.120 0.000 0.000 0.250 783 V C 2.179 178.127 176.094 -0.243 0.000 1.058 783 V CA 2.238 64.347 62.300 -0.318 0.000 1.064 783 V CB -0.365 31.140 31.823 -0.530 0.000 0.675 783 V HN 0.571 nan 8.190 nan 0.000 0.461 784 D N -0.092 120.182 120.400 -0.210 0.000 2.117 784 D HA -0.161 4.480 4.640 0.000 0.000 0.198 784 D C 2.125 178.374 176.300 -0.085 0.000 0.982 784 D CA 1.434 55.367 54.000 -0.111 0.000 0.828 784 D CB -0.152 40.612 40.800 -0.059 0.000 0.967 784 D HN 0.354 nan 8.370 nan 0.000 0.464 785 K N 0.874 121.221 120.400 -0.088 0.000 2.057 785 K HA -0.080 4.240 4.320 0.000 0.000 0.207 785 K C 0.890 177.441 176.600 -0.081 0.000 1.049 785 K CA 0.823 57.069 56.287 -0.069 0.000 0.931 785 K CB -0.012 32.450 32.500 -0.062 0.000 0.714 785 K HN -0.076 nan 8.250 nan 0.000 0.440 789 A N 0.054 122.848 122.820 -0.044 0.000 1.933 789 A HA 0.006 4.326 4.320 0.000 0.000 0.218 789 A C 2.111 179.672 177.584 -0.038 0.000 1.175 789 A CA 2.804 54.818 52.037 -0.038 0.000 0.628 789 A CB -1.106 17.865 19.000 -0.048 0.000 0.814 789 A HN 0.543 nan 8.150 nan 0.000 0.444 790 T N -0.308 114.212 114.554 -0.057 0.000 2.777 790 T HA -0.083 4.267 4.350 0.000 0.000 0.266 790 T C 2.262 176.944 174.700 -0.029 0.000 1.040 790 T CA 1.631 63.700 62.100 -0.052 0.000 1.141 790 T CB -0.259 68.565 68.868 -0.074 0.000 0.868 790 T HN 0.460 nan 8.240 nan 0.000 0.444 791 S N 1.094 116.777 115.700 -0.028 0.000 2.382 791 S HA 0.003 4.473 4.470 0.000 0.000 0.228 791 S C 2.497 177.091 174.600 -0.009 0.000 1.027 791 S CA 0.910 59.100 58.200 -0.016 0.000 0.991 791 S CB -0.405 62.786 63.200 -0.015 0.000 0.823 791 S HN 0.573 nan 8.310 nan 0.000 0.469 792 A N 1.392 124.206 122.820 -0.010 0.000 1.898 792 A HA 0.205 4.525 4.320 0.000 0.000 0.216 792 A C 2.327 179.913 177.584 0.002 0.000 1.181 792 A CA 1.516 53.551 52.037 -0.004 0.000 0.620 792 A CB -0.983 18.014 19.000 -0.004 0.000 0.819 792 A HN 0.500 nan 8.150 nan 0.000 0.442 793 A N -0.115 122.707 122.820 0.003 0.000 1.972 793 A HA -0.055 4.265 4.320 0.000 0.000 0.219 793 A C 2.071 179.663 177.584 0.014 0.000 1.169 793 A CA 1.480 53.526 52.037 0.015 0.000 0.635 793 A CB -0.567 18.447 19.000 0.023 0.000 0.810 793 A HN 0.502 nan 8.150 nan 0.000 0.446 794 I N -0.820 119.754 120.570 0.007 0.000 2.353 794 I HA -0.157 4.013 4.170 0.000 0.000 0.248 794 I C 2.481 178.602 176.117 0.006 0.000 1.119 794 I CA 0.980 62.283 61.300 0.007 0.000 1.417 794 I CB -0.237 37.764 38.000 0.001 0.000 1.078 794 I HN 0.258 nan 8.210 nan 0.000 0.421 795 E N 0.873 121.075 120.200 0.004 0.000 2.072 795 E HA -0.197 4.153 4.350 0.000 0.000 0.191 795 E C 1.708 178.311 176.600 0.005 0.000 0.985 795 E CA 1.147 57.549 56.400 0.003 0.000 0.801 795 E CB -0.219 29.483 29.700 0.002 0.000 0.750 795 E HN 0.461 nan 8.360 nan 0.000 0.452 796 D N 0.540 120.945 120.400 0.008 0.000 2.117 796 D HA -0.136 4.504 4.640 0.000 0.000 0.197 796 D C 1.817 178.124 176.300 0.011 0.000 0.987 796 D CA 1.322 55.328 54.000 0.010 0.000 0.829 796 D CB -0.183 40.625 40.800 0.014 0.000 0.961 796 D HN 0.138 nan 8.370 nan 0.000 0.460 797 A N 0.830 123.657 122.820 0.013 0.000 1.902 797 A HA -0.128 4.192 4.320 0.000 0.000 0.217 797 A C 2.587 180.176 177.584 0.008 0.000 1.181 797 A CA 1.156 53.201 52.037 0.013 0.000 0.623 797 A CB -0.781 18.229 19.000 0.016 0.000 0.818 797 A HN 0.135 nan 8.150 nan 0.000 0.443 798 V N 0.119 120.037 119.914 0.006 0.000 2.295 798 V HA -0.301 3.819 4.120 0.000 0.000 0.246 798 V C 2.680 178.775 176.094 0.001 0.000 1.049 798 V CA 2.369 64.671 62.300 0.003 0.000 1.024 798 V CB -0.838 30.986 31.823 0.002 0.000 0.648 798 V HN 0.547 nan 8.190 nan 0.000 0.447 799 R N -0.307 120.195 120.500 0.002 0.000 2.080 799 R HA -0.152 4.188 4.340 0.000 0.000 0.236 799 R C 2.539 178.840 176.300 0.001 0.000 1.137 799 R CA 1.695 57.796 56.100 0.001 0.000 0.943 799 R CB -0.421 29.881 30.300 0.003 0.000 0.846 799 R HN 0.451 nan 8.270 nan 0.000 0.431 800 R N 0.433 120.935 120.500 0.004 0.000 2.091 800 R HA -0.101 4.239 4.340 0.000 0.000 0.238 800 R C 2.347 178.647 176.300 0.000 0.000 1.136 800 R CA 1.500 57.602 56.100 0.004 0.000 0.959 800 R CB -0.390 29.915 30.300 0.009 0.000 0.856 800 R HN 0.238 nan 8.270 nan 0.000 0.437 801 I N 0.725 121.296 120.570 0.000 0.000 2.202 801 I HA -0.248 3.922 4.170 0.000 0.000 0.242 801 I C 2.042 178.154 176.117 -0.009 0.000 1.091 801 I CA 1.424 62.723 61.300 -0.002 0.000 1.368 801 I CB -0.257 37.743 38.000 0.001 0.000 1.058 801 I HN 0.228 nan 8.210 nan 0.000 0.410 802 E N 0.309 120.504 120.200 -0.009 0.000 2.110 802 E HA -0.195 4.155 4.350 0.000 0.000 0.193 802 E C 0.746 177.333 176.600 -0.022 0.000 0.988 802 E CA 0.763 57.154 56.400 -0.014 0.000 0.804 802 E CB -0.077 29.616 29.700 -0.010 0.000 0.745 802 E HN 0.430 nan 8.360 nan 0.000 0.458 807 Q N 1.002 120.676 119.800 -0.211 0.000 2.224 807 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 807 Q C 1.987 177.912 176.000 -0.125 0.000 0.970 807 Q CA 1.543 57.254 55.803 -0.154 0.000 0.865 807 Q CB 0.054 28.757 28.738 -0.057 0.000 0.922 807 Q HN 0.416 nan 8.270 nan 0.000 0.445 808 A N 1.517 124.264 122.820 -0.122 0.000 1.873 808 A HA -0.156 4.164 4.320 0.000 0.000 0.215 808 A C 1.905 179.450 177.584 -0.066 0.000 1.186 808 A CA 0.986 52.977 52.037 -0.076 0.000 0.616 808 A CB -0.336 18.629 19.000 -0.059 0.000 0.823 808 A HN 0.196 nan 8.150 nan 0.000 0.442 809 R N -1.027 119.396 120.500 -0.129 0.000 2.355 809 R HA -0.130 4.210 4.340 0.000 0.000 0.219 809 R C 0.899 177.254 176.300 0.092 0.000 1.107 809 R CA 1.474 57.531 56.100 -0.072 0.000 1.021 809 R CB -0.395 29.819 30.300 -0.143 0.000 0.852 809 R HN 0.807 nan 8.270 nan 0.000 0.475 810 H N -2.604 116.458 119.070 -0.014 0.000 3.170 810 H HA 0.296 4.852 4.556 0.000 0.000 0.264 810 H C 0.824 176.140 175.328 -0.020 0.000 1.113 810 H CA 0.102 56.141 56.048 -0.014 0.000 1.194 810 H CB 1.096 30.850 29.762 -0.013 0.000 1.553 810 H HN 0.152 nan 8.280 nan 0.000 0.538 811 A N 0.883 123.748 122.820 0.076 0.000 2.538 811 A HA 0.385 4.705 4.320 0.000 0.000 0.269 811 A C 0.343 177.925 177.584 -0.002 0.000 1.231 811 A CA 0.295 52.344 52.037 0.019 0.000 0.948 811 A CB 0.272 19.258 19.000 -0.023 0.000 1.110 811 A HN 0.266 nan 8.150 nan 0.000 0.529 812 S N -2.555 113.153 115.700 0.013 0.000 2.688 812 S HA 0.695 5.165 4.470 0.000 0.000 0.266 812 S C -0.630 173.980 174.600 0.017 0.000 1.061 812 S CA 0.238 58.441 58.200 0.006 0.000 0.844 812 S CB 0.640 63.836 63.200 -0.007 0.000 1.103 812 S HN 1.193 nan 8.310 nan 0.000 0.471 813 S N -0.887 114.822 115.700 0.015 0.000 2.724 813 S HA 0.849 5.319 4.470 0.000 0.000 0.278 813 S C 0.352 174.961 174.600 0.015 0.000 1.190 813 S CA 0.951 59.161 58.200 0.017 0.000 0.860 813 S CB 0.403 63.615 63.200 0.019 0.000 1.206 813 S HN 2.924 nan 8.310 nan 0.000 0.507 814 G N 0.467 109.275 108.800 0.014 0.000 2.750 814 G HA2 -0.177 3.783 3.960 0.000 0.000 0.228 814 G HA3 -0.177 3.783 3.960 0.000 0.000 0.228 814 G C 0.711 175.619 174.900 0.013 0.000 1.367 814 G CA -0.074 45.033 45.100 0.012 0.000 0.871 814 G HN 1.475 nan 8.290 nan 0.000 0.560 815 V N 0.964 120.885 119.914 0.012 0.000 2.453 815 V HA -0.219 3.901 4.120 0.000 0.000 0.252 815 V C 2.927 179.033 176.094 0.021 0.000 1.068 815 V CA 3.060 65.366 62.300 0.011 0.000 1.070 815 V CB -0.711 31.116 31.823 0.006 0.000 0.664 815 V HN 0.828 nan 8.190 nan 0.000 0.461 816 K N 0.178 120.598 120.400 0.033 0.000 1.991 816 K HA -0.224 4.096 4.320 0.000 0.000 0.212 816 K C 2.294 178.924 176.600 0.050 0.000 1.049 816 K CA 2.146 58.467 56.287 0.058 0.000 0.932 816 K CB -0.345 32.187 32.500 0.054 0.000 0.717 816 K HN 0.451 nan 8.250 nan 0.000 0.441 817 L N 1.278 122.518 121.223 0.028 0.000 2.013 817 L HA -0.274 4.066 4.340 0.000 0.000 0.212 817 L C 2.518 179.397 176.870 0.016 0.000 1.073 817 L CA 2.267 57.118 54.840 0.018 0.000 0.753 817 L CB -0.487 41.579 42.059 0.011 0.000 0.890 817 L HN 0.373 nan 8.230 nan 0.000 0.432 818 E N 0.043 120.251 120.200 0.013 0.000 2.033 818 E HA -0.264 4.087 4.350 0.000 0.000 0.199 818 E C 1.962 178.566 176.600 0.006 0.000 1.011 818 E CA 2.998 59.402 56.400 0.006 0.000 0.815 818 E CB -0.619 29.083 29.700 0.003 0.000 0.755 818 E HN 0.521 nan 8.360 nan 0.000 0.451 819 V N -0.573 119.346 119.914 0.008 0.000 2.427 819 V HA -0.164 3.956 4.120 0.000 0.000 0.248 819 V C 1.820 177.930 176.094 0.026 0.000 1.051 819 V CA 1.985 64.282 62.300 -0.003 0.000 1.048 819 V CB -0.898 30.904 31.823 -0.035 0.000 0.666 819 V HN 0.154 nan 8.190 nan 0.000 0.456 820 N N 0.666 119.403 118.700 0.061 0.000 2.223 820 N HA -0.121 4.619 4.740 0.000 0.000 0.185 820 N C 1.845 177.376 175.510 0.035 0.000 1.016 820 N CA 1.578 54.675 53.050 0.078 0.000 0.863 820 N CB -0.367 38.165 38.487 0.075 0.000 0.983 820 N HN 0.583 nan 8.380 nan 0.000 0.429 821 E N 0.853 121.062 120.200 0.015 0.000 2.072 821 E HA -0.063 4.287 4.350 0.000 0.000 0.191 821 E C 2.025 178.626 176.600 0.001 0.000 0.985 821 E CA 0.640 57.040 56.400 0.000 0.000 0.801 821 E CB -0.143 29.552 29.700 -0.007 0.000 0.750 821 E HN 0.385 nan 8.360 nan 0.000 0.452 822 R N 0.295 120.796 120.500 0.001 0.000 2.081 822 R HA -0.052 4.288 4.340 0.000 0.000 0.235 822 R C 2.576 178.875 176.300 -0.001 0.000 1.131 822 R CA 1.128 57.225 56.100 -0.004 0.000 0.960 822 R CB -0.341 29.952 30.300 -0.012 0.000 0.856 822 R HN 0.174 nan 8.270 nan 0.000 0.436 823 I N 0.727 121.303 120.570 0.010 0.000 2.202 823 I HA -0.289 3.881 4.170 0.000 0.000 0.242 823 I C 2.233 178.362 176.117 0.020 0.000 1.091 823 I CA 1.287 62.600 61.300 0.021 0.000 1.368 823 I CB -0.258 37.779 38.000 0.062 0.000 1.058 823 I HN 0.150 nan 8.210 nan 0.000 0.410 824 L N 0.429 121.664 121.223 0.021 0.000 2.083 824 L HA -0.244 4.096 4.340 0.000 0.000 0.209 824 L C 2.285 179.157 176.870 0.002 0.000 1.083 824 L CA 1.534 56.380 54.840 0.011 0.000 0.752 824 L CB -0.718 41.343 42.059 0.004 0.000 0.899 824 L HN 0.349 nan 8.230 nan 0.000 0.433 825 N N -0.478 118.221 118.700 -0.001 0.000 2.142 825 N HA -0.156 4.584 4.740 0.000 0.000 0.186 825 N C 1.916 177.424 175.510 -0.004 0.000 1.023 825 N CA 1.450 54.497 53.050 -0.004 0.000 0.852 825 N CB 0.074 38.557 38.487 -0.006 0.000 0.998 825 N HN 0.059 nan 8.380 nan 0.000 0.424 826 S N -0.920 114.778 115.700 -0.003 0.000 2.382 826 S HA -0.102 4.368 4.470 0.000 0.000 0.228 826 S C 2.110 176.707 174.600 -0.005 0.000 1.027 826 S CA 0.875 59.072 58.200 -0.006 0.000 0.991 826 S CB -0.448 62.747 63.200 -0.008 0.000 0.823 826 S HN 0.533 nan 8.310 nan 0.000 0.469 827 C N 1.174 120.474 119.300 -0.001 0.000 2.435 827 C HA -0.039 4.421 4.460 0.000 0.000 0.279 827 C C 2.901 177.890 174.990 -0.000 0.000 1.321 827 C CA 0.970 59.988 59.018 -0.000 0.000 1.752 827 C CB -1.545 26.198 27.740 0.005 0.000 1.959 827 C HN 0.600 nan 8.230 nan 0.000 0.500 828 T N 0.635 115.188 114.554 -0.001 0.000 2.737 828 T HA -0.140 4.210 4.350 0.000 0.000 0.265 828 T C 1.319 176.017 174.700 -0.002 0.000 1.038 828 T CA 1.610 63.709 62.100 -0.002 0.000 1.144 828 T CB -0.367 68.499 68.868 -0.003 0.000 0.866 828 T HN 0.497 nan 8.240 nan 0.000 0.434 829 D N 0.709 121.107 120.400 -0.003 0.000 2.178 829 D HA 0.024 4.664 4.640 0.000 0.000 0.201 829 D C 1.054 177.352 176.300 -0.003 0.000 0.980 829 D CA 0.258 54.256 54.000 -0.003 0.000 0.842 829 D CB -0.485 40.312 40.800 -0.004 0.000 0.948 829 D HN 0.243 nan 8.370 nan 0.000 0.472 833 A N 1.496 124.315 122.820 -0.001 0.000 1.969 833 A HA 0.012 4.332 4.320 0.000 0.000 0.218 833 A C 1.929 179.513 177.584 0.001 0.000 1.169 833 A CA 1.115 53.152 52.037 -0.000 0.000 0.635 833 A CB -0.469 18.532 19.000 0.001 0.000 0.810 833 A HN 0.211 nan 8.150 nan 0.000 0.445 834 I N -1.206 119.365 120.570 0.002 0.000 2.439 834 I HA -0.175 3.995 4.170 0.000 0.000 0.251 834 I C 2.635 178.752 176.117 0.000 0.000 1.139 834 I CA 1.214 62.515 61.300 0.003 0.000 1.438 834 I CB -0.287 37.716 38.000 0.005 0.000 1.085 834 I HN 0.373 nan 8.210 nan 0.000 0.427 835 R N 1.074 121.574 120.500 -0.000 0.000 2.091 835 R HA -0.221 4.119 4.340 0.000 0.000 0.238 835 R C 2.336 178.634 176.300 -0.002 0.000 1.136 835 R CA 1.611 57.711 56.100 -0.002 0.000 0.959 835 R CB -0.225 30.074 30.300 -0.001 0.000 0.856 835 R HN 0.211 nan 8.270 nan 0.000 0.437 836 L N 0.982 122.204 121.223 -0.002 0.000 2.109 836 L HA -0.063 4.277 4.340 0.000 0.000 0.207 836 L C 2.112 178.982 176.870 0.000 0.000 1.086 836 L CA 1.397 56.235 54.840 -0.002 0.000 0.760 836 L CB -0.509 41.547 42.059 -0.005 0.000 0.910 836 L HN 0.326 nan 8.230 nan 0.000 0.437 837 L N -1.594 119.630 121.223 0.002 0.000 2.012 837 L HA -0.211 4.129 4.340 0.000 0.000 0.210 837 L C 2.292 179.165 176.870 0.005 0.000 1.073 837 L CA 1.617 56.460 54.840 0.005 0.000 0.748 837 L CB -0.260 41.803 42.059 0.006 0.000 0.891 837 L HN 0.099 nan 8.230 nan 0.000 0.431 838 V N -0.507 119.407 119.914 -0.001 0.000 2.358 838 V HA -0.274 3.846 4.120 0.000 0.000 0.246 838 V C 2.522 178.615 176.094 -0.001 0.000 1.047 838 V CA 2.259 64.555 62.300 -0.006 0.000 1.035 838 V CB -0.729 31.085 31.823 -0.014 0.000 0.658 838 V HN 0.543 nan 8.190 nan 0.000 0.452 839 T N -0.471 114.084 114.554 0.001 0.000 2.746 839 T HA -0.177 4.173 4.350 0.000 0.000 0.267 839 T C 1.947 176.656 174.700 0.015 0.000 1.039 839 T CA 2.060 64.164 62.100 0.006 0.000 1.142 839 T CB -0.328 68.542 68.868 0.003 0.000 0.866 839 T HN 0.544 nan 8.240 nan 0.000 0.444 840 T N 1.239 115.802 114.554 0.015 0.000 2.867 840 T HA -0.069 4.281 4.350 0.000 0.000 0.268 840 T C 2.291 177.016 174.700 0.042 0.000 1.057 840 T CA 1.276 63.391 62.100 0.026 0.000 1.136 840 T CB -0.355 68.524 68.868 0.019 0.000 0.874 840 T HN 0.356 nan 8.240 nan 0.000 0.466 841 S N 0.636 116.356 115.700 0.033 0.000 2.368 841 S HA -0.138 4.332 4.470 0.000 0.000 0.224 841 S C 2.207 176.837 174.600 0.051 0.000 1.029 841 S CA 1.730 59.955 58.200 0.041 0.000 0.988 841 S CB -0.693 62.517 63.200 0.017 0.000 0.838 841 S HN 0.514 nan 8.310 nan 0.000 0.462 842 T N 1.432 116.006 114.554 0.034 0.000 2.746 842 T HA -0.032 4.318 4.350 0.000 0.000 0.267 842 T C 2.093 176.834 174.700 0.069 0.000 1.039 842 T CA 1.572 63.698 62.100 0.043 0.000 1.142 842 T CB -0.492 68.390 68.868 0.022 0.000 0.866 842 T HN 0.420 nan 8.240 nan 0.000 0.444 843 S N 1.375 117.111 115.700 0.061 0.000 2.368 843 S HA -0.039 4.431 4.470 0.000 0.000 0.225 843 S C 1.935 176.588 174.600 0.088 0.000 1.030 843 S CA 0.705 58.945 58.200 0.067 0.000 0.999 843 S CB -0.490 62.745 63.200 0.057 0.000 0.844 843 S HN 0.272 nan 8.310 nan 0.000 0.459 844 L N 1.875 123.159 121.223 0.102 0.000 2.017 844 L HA -0.138 4.202 4.340 0.000 0.000 0.208 844 L C 2.254 179.227 176.870 0.173 0.000 1.073 844 L CA 1.792 56.708 54.840 0.126 0.000 0.745 844 L CB -0.807 41.331 42.059 0.132 0.000 0.894 844 L HN 0.260 nan 8.230 nan 0.000 0.432 845 Q N -0.724 119.202 119.800 0.210 0.000 2.061 845 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 845 Q C 2.151 178.314 176.000 0.272 0.000 0.984 845 Q CA 1.739 57.746 55.803 0.340 0.000 0.846 845 Q CB -0.166 28.720 28.738 0.246 0.000 0.902 845 Q HN 0.365 nan 8.270 nan 0.000 0.421 846 K N 0.610 121.108 120.400 0.164 0.000 2.063 846 K HA -0.191 4.129 4.320 0.000 0.000 0.208 846 K C 1.977 178.585 176.600 0.013 0.000 1.048 846 K CA 1.248 57.590 56.287 0.092 0.000 0.928 846 K CB -0.210 32.332 32.500 0.071 0.000 0.713 846 K HN 0.128 nan 8.250 nan 0.000 0.442 847 E N 1.156 121.372 120.200 0.027 0.000 2.106 847 E HA -0.046 4.304 4.350 0.000 0.000 0.192 847 E C 1.957 178.512 176.600 -0.076 0.000 0.984 847 E CA 0.809 57.199 56.400 -0.017 0.000 0.806 847 E CB -0.220 29.491 29.700 0.019 0.000 0.750 847 E HN 0.265 nan 8.360 nan 0.000 0.458 848 I N -0.542 120.002 120.570 -0.042 0.000 2.286 848 I HA -0.242 3.928 4.170 0.000 0.000 0.248 848 I C 2.131 177.980 176.117 -0.447 0.000 1.115 848 I CA 0.682 61.898 61.300 -0.141 0.000 1.392 848 I CB -0.102 37.879 38.000 -0.032 0.000 1.065 848 I HN 0.028 nan 8.210 nan 0.000 0.418 849 V N 0.274 119.908 119.914 -0.468 0.000 2.379 849 V HA -0.192 3.928 4.120 0.000 0.000 0.245 849 V C 2.458 178.125 176.094 -0.713 0.000 1.044 849 V CA 1.566 63.297 62.300 -0.948 0.000 1.036 849 V CB -0.512 30.983 31.823 -0.547 0.000 0.664 849 V HN 0.357 nan 8.190 nan 0.000 0.453 850 E N 0.667 120.650 120.200 -0.362 0.000 2.106 850 E HA -0.142 4.209 4.350 0.000 0.000 0.192 850 E C 2.446 178.909 176.600 -0.230 0.000 0.984 850 E CA 1.655 57.912 56.400 -0.239 0.000 0.806 850 E CB -0.359 29.261 29.700 -0.133 0.000 0.750 850 E HN 0.719 nan 8.360 nan 0.000 0.458 851 S N -1.064 114.494 115.700 -0.236 0.000 2.558 851 S HA 0.097 4.567 4.470 0.000 0.000 0.217 851 S C 1.678 176.162 174.600 -0.194 0.000 0.975 851 S CA 0.647 58.741 58.200 -0.176 0.000 0.912 851 S CB 0.414 63.536 63.200 -0.130 0.000 0.776 851 S HN 0.177 nan 8.310 nan 0.000 0.526 852 G N 1.785 110.380 108.800 -0.342 0.000 3.079 852 G HA2 0.148 4.108 3.960 0.000 0.000 0.233 852 G HA3 0.148 4.108 3.960 0.000 0.000 0.233 852 G C 1.420 176.242 174.900 -0.130 0.000 1.062 852 G CA -0.160 44.804 45.100 -0.226 0.000 0.809 852 G HN 0.583 nan 8.290 nan 0.000 0.535 853 R N 0.328 120.656 120.500 -0.287 0.000 2.236 853 R HA 0.300 4.640 4.340 0.000 0.000 0.208 853 R C 1.814 178.119 176.300 0.008 0.000 1.036 853 R CA 0.891 56.964 56.100 -0.045 0.000 1.001 853 R CB -0.464 29.760 30.300 -0.127 0.000 0.896 853 R HN 0.285 nan 8.270 nan 0.000 0.464 854 G N 1.296 110.075 108.800 -0.036 0.000 2.672 854 G HA2 -0.495 3.466 3.960 0.000 0.000 0.332 854 G HA3 -0.495 3.466 3.960 0.000 0.000 0.332 854 G C 1.007 175.901 174.900 -0.011 0.000 1.213 854 G CA 1.171 46.260 45.100 -0.018 0.000 0.980 854 G HN 0.603 nan 8.290 nan 0.000 0.548 855 A N 0.656 123.479 122.820 0.004 0.000 2.218 855 A HA 0.738 5.058 4.320 0.000 0.000 0.209 855 A C 1.520 179.114 177.584 0.016 0.000 1.168 855 A CA 1.698 53.738 52.037 0.006 0.000 0.804 855 A CB -0.459 18.545 19.000 0.007 0.000 0.834 855 A HN 2.210 nan 8.150 nan 0.000 0.482 856 A N 0.340 123.179 122.820 0.031 0.000 2.304 856 A HA 0.547 4.867 4.320 0.000 0.000 0.271 856 A C 0.899 178.509 177.584 0.043 0.000 1.091 856 A CA 0.307 52.373 52.037 0.048 0.000 0.812 856 A CB -0.133 18.917 19.000 0.083 0.000 1.056 856 A HN 0.624 nan 8.150 nan 0.000 0.489 857 T N -0.651 113.935 114.554 0.053 0.000 2.754 857 T HA 0.229 4.579 4.350 0.000 0.000 0.286 857 T C 0.926 175.671 174.700 0.074 0.000 0.997 857 T CA 0.068 62.199 62.100 0.052 0.000 0.982 857 T CB 0.513 69.417 68.868 0.060 0.000 1.027 857 T HN 0.640 nan 8.240 nan 0.000 0.529 858 Q N -0.312 119.530 119.800 0.069 0.000 2.084 858 Q HA -0.207 4.134 4.340 0.000 0.000 0.202 858 Q C 2.526 178.656 176.000 0.216 0.000 0.978 858 Q CA 1.734 57.584 55.803 0.079 0.000 0.844 858 Q CB -0.221 28.591 28.738 0.124 0.000 0.898 858 Q HN 0.869 nan 8.270 nan 0.000 0.426 859 Q N 1.009 120.944 119.800 0.226 0.000 2.077 859 Q HA -0.255 4.086 4.340 0.000 0.000 0.206 859 Q C 1.643 177.774 176.000 0.219 0.000 0.989 859 Q CA 1.702 57.652 55.803 0.246 0.000 0.853 859 Q CB 0.014 28.840 28.738 0.146 0.000 0.907 859 Q HN 0.415 nan 8.270 nan 0.000 0.418 860 E N -0.414 119.879 120.200 0.154 0.000 2.077 860 E HA -0.188 4.162 4.350 0.000 0.000 0.193 860 E C 1.798 178.476 176.600 0.129 0.000 0.989 860 E CA 1.118 57.589 56.400 0.119 0.000 0.800 860 E CB -0.258 29.496 29.700 0.090 0.000 0.746 860 E HN 0.389 nan 8.360 nan 0.000 0.452 861 F N 0.601 120.546 119.950 -0.008 0.000 2.102 861 F HA -0.258 4.269 4.527 0.000 0.000 0.298 861 F C 1.939 177.754 175.800 0.025 0.000 1.105 861 F CA 1.454 59.416 58.000 -0.064 0.000 1.239 861 F CB -0.258 38.624 39.000 -0.197 0.000 0.991 861 F HN -0.025 nan 8.300 nan 0.000 0.474 862 Y N 0.291 120.758 120.300 0.278 0.000 2.145 862 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 862 Y C 2.632 178.572 175.900 0.067 0.000 1.145 862 Y CA 1.197 59.424 58.100 0.212 0.000 1.148 862 Y CB -1.472 37.111 38.460 0.205 0.000 0.981 862 Y HN 0.149 nan 8.280 nan 0.000 0.507 863 A N 0.200 123.149 122.820 0.215 0.000 1.877 863 A HA -0.177 4.143 4.320 0.000 0.000 0.216 863 A C 2.218 179.821 177.584 0.032 0.000 1.186 863 A CA 1.719 53.819 52.037 0.104 0.000 0.620 863 A CB -0.395 18.656 19.000 0.084 0.000 0.822 863 A HN 0.185 nan 8.150 nan 0.000 0.443 864 K N 0.424 120.806 120.400 -0.029 0.000 2.211 864 K HA -0.010 4.310 4.320 0.000 0.000 0.203 864 K C 0.248 176.760 176.600 -0.147 0.000 1.050 864 K CA 0.660 56.889 56.287 -0.097 0.000 0.945 864 K CB -0.333 32.083 32.500 -0.141 0.000 0.732 864 K HN 0.489 nan 8.250 nan 0.000 0.451 865 N N 1.318 119.906 118.700 -0.186 0.000 2.546 865 N HA 0.013 4.753 4.740 0.000 0.000 0.286 865 N C 0.839 176.409 175.510 0.099 0.000 1.259 865 N CA 0.060 53.032 53.050 -0.130 0.000 0.939 865 N CB 0.793 39.057 38.487 -0.372 0.000 1.243 865 N HN 0.107 nan 8.380 nan 0.000 0.511 866 S N 0.830 116.568 115.700 0.064 0.000 2.380 866 S HA -0.223 4.247 4.470 0.000 0.000 0.229 866 S C 1.881 176.534 174.600 0.089 0.000 1.043 866 S CA 0.840 59.088 58.200 0.081 0.000 1.038 866 S CB -0.096 63.128 63.200 0.041 0.000 0.872 866 S HN 0.370 nan 8.310 nan 0.000 0.456 867 R N -0.630 119.925 120.500 0.091 0.000 2.075 867 R HA -0.068 4.272 4.340 0.000 0.000 0.232 867 R C 2.158 178.545 176.300 0.145 0.000 1.126 867 R CA 1.571 57.725 56.100 0.090 0.000 0.963 867 R CB -0.528 29.818 30.300 0.077 0.000 0.858 867 R HN 0.689 nan 8.270 nan 0.000 0.435 868 W N 1.553 122.855 121.300 0.003 0.000 2.358 868 W HA -0.167 4.493 4.660 0.000 0.000 0.303 868 W C 1.841 178.394 176.519 0.057 0.000 1.208 868 W CA 1.814 59.178 57.345 0.031 0.000 1.274 868 W CB -0.511 28.972 29.460 0.039 0.000 1.138 868 W HN -0.086 nan 8.180 nan 0.000 0.515 869 T N 0.628 115.239 114.554 0.096 0.000 2.746 869 T HA -0.213 4.137 4.350 0.000 0.000 0.267 869 T C 1.420 176.013 174.700 -0.177 0.000 1.039 869 T CA 1.917 63.943 62.100 -0.124 0.000 1.142 869 T CB -0.335 68.579 68.868 0.077 0.000 0.866 869 T HN 0.292 nan 8.240 nan 0.000 0.444 870 E N 0.494 120.645 120.200 -0.081 0.000 2.150 870 E HA -0.028 4.322 4.350 0.000 0.000 0.193 870 E C 2.517 179.050 176.600 -0.113 0.000 0.985 870 E CA 0.746 57.094 56.400 -0.087 0.000 0.814 870 E CB -0.286 29.391 29.700 -0.038 0.000 0.752 870 E HN 0.536 nan 8.360 nan 0.000 0.466 871 G N 0.937 109.670 108.800 -0.111 0.000 2.422 871 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 871 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 871 G C 1.536 176.328 174.900 -0.181 0.000 1.140 871 G CA 0.292 45.325 45.100 -0.111 0.000 0.775 871 G HN 0.078 nan 8.290 nan 0.000 0.545 872 L N -0.094 120.953 121.223 -0.293 0.000 2.044 872 L HA 0.085 4.425 4.340 0.000 0.000 0.205 872 L C 2.805 179.527 176.870 -0.248 0.000 1.075 872 L CA 0.532 55.178 54.840 -0.324 0.000 0.747 872 L CB -0.340 41.421 42.059 -0.497 0.000 0.903 872 L HN 0.157 nan 8.230 nan 0.000 0.435 873 I N -0.707 119.720 120.570 -0.239 0.000 2.179 873 I HA -0.333 3.837 4.170 0.000 0.000 0.242 873 I C 2.891 178.883 176.117 -0.208 0.000 1.088 873 I CA 1.525 62.697 61.300 -0.214 0.000 1.357 873 I CB -0.293 37.593 38.000 -0.189 0.000 1.051 873 I HN 0.242 nan 8.210 nan 0.000 0.409 874 S N 0.613 116.206 115.700 -0.178 0.000 2.348 874 S HA -0.208 4.262 4.470 0.000 0.000 0.221 874 S C 2.219 176.714 174.600 -0.175 0.000 1.033 874 S CA 1.572 59.671 58.200 -0.168 0.000 1.010 874 S CB -0.284 62.851 63.200 -0.109 0.000 0.891 874 S HN 0.460 nan 8.310 nan 0.000 0.442 875 A N 0.257 122.991 122.820 -0.144 0.000 1.930 875 A HA -0.004 4.316 4.320 0.000 0.000 0.217 875 A C 2.431 179.929 177.584 -0.143 0.000 1.175 875 A CA 2.013 53.978 52.037 -0.119 0.000 0.627 875 A CB -1.277 17.667 19.000 -0.093 0.000 0.815 875 A HN 0.586 nan 8.150 nan 0.000 0.443 876 S N -0.620 114.977 115.700 -0.172 0.000 2.355 876 S HA -0.176 4.294 4.470 0.000 0.000 0.222 876 S C 2.130 176.590 174.600 -0.233 0.000 1.031 876 S CA 1.777 59.873 58.200 -0.173 0.000 0.993 876 S CB -0.300 62.795 63.200 -0.175 0.000 0.859 876 S HN 0.619 nan 8.310 nan 0.000 0.453 877 K N 0.576 120.778 120.400 -0.331 0.000 2.063 877 K HA -0.087 4.233 4.320 0.000 0.000 0.208 877 K C 2.103 178.312 176.600 -0.653 0.000 1.048 877 K CA 1.322 57.267 56.287 -0.571 0.000 0.928 877 K CB -0.469 31.613 32.500 -0.697 0.000 0.713 877 K HN 0.385 nan 8.250 nan 0.000 0.442 878 A N 0.510 123.095 122.820 -0.393 0.000 1.969 878 A HA -0.082 4.238 4.320 0.000 0.000 0.218 878 A C 2.187 179.752 177.584 -0.032 0.000 1.169 878 A CA 1.392 53.342 52.037 -0.146 0.000 0.635 878 A CB -0.412 18.561 19.000 -0.045 0.000 0.810 878 A HN 0.184 nan 8.150 nan 0.000 0.445 879 V N -0.204 119.665 119.914 -0.075 0.000 2.358 879 V HA -0.142 3.978 4.120 0.000 0.000 0.246 879 V C 2.806 178.897 176.094 -0.004 0.000 1.047 879 V CA 1.821 64.107 62.300 -0.024 0.000 1.035 879 V CB -1.311 30.488 31.823 -0.039 0.000 0.658 879 V HN 0.599 nan 8.190 nan 0.000 0.452 880 G N -0.968 107.795 108.800 -0.062 0.000 2.446 880 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 880 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 880 G C 1.290 176.267 174.900 0.129 0.000 1.168 880 G CA 0.770 45.859 45.100 -0.019 0.000 0.771 880 G HN 0.509 nan 8.290 nan 0.000 0.551 881 W N 1.288 122.581 121.300 -0.012 0.000 2.402 881 W HA 0.093 4.753 4.660 0.000 0.000 0.286 881 W C 2.644 179.159 176.519 -0.006 0.000 1.221 881 W CA 0.453 57.793 57.345 -0.009 0.000 1.257 881 W CB -1.140 28.314 29.460 -0.009 0.000 1.120 881 W HN 0.247 nan 8.180 nan 0.000 0.551 882 G N 0.239 109.174 108.800 0.224 0.000 2.422 882 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 882 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 882 G C 1.789 176.742 174.900 0.088 0.000 1.146 882 G CA 1.629 46.806 45.100 0.129 0.000 0.769 882 G HN 0.235 nan 8.290 nan 0.000 0.547 883 A N 0.295 123.164 122.820 0.082 0.000 1.873 883 A HA 0.014 4.334 4.320 0.000 0.000 0.215 883 A C 2.527 180.145 177.584 0.058 0.000 1.186 883 A CA 2.377 54.448 52.037 0.056 0.000 0.616 883 A CB -0.966 18.060 19.000 0.044 0.000 0.823 883 A HN 0.272 nan 8.150 nan 0.000 0.442 884 T N 0.137 114.740 114.554 0.082 0.000 2.720 884 T HA -0.191 4.159 4.350 0.000 0.000 0.268 884 T C 2.087 176.811 174.700 0.039 0.000 1.037 884 T CA 1.771 63.910 62.100 0.065 0.000 1.144 884 T CB -0.282 68.641 68.868 0.091 0.000 0.864 884 T HN 0.587 nan 8.240 nan 0.000 0.444 885 Q N 0.219 120.046 119.800 0.045 0.000 2.050 885 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 885 Q C 2.426 178.437 176.000 0.018 0.000 0.980 885 Q CA 1.173 56.988 55.803 0.020 0.000 0.840 885 Q CB -0.389 28.366 28.738 0.029 0.000 0.898 885 Q HN 0.440 nan 8.270 nan 0.000 0.424 886 L N 0.325 121.564 121.223 0.027 0.000 2.012 886 L HA -0.201 4.139 4.340 0.000 0.000 0.210 886 L C 2.229 179.108 176.870 0.015 0.000 1.073 886 L CA 0.980 55.831 54.840 0.020 0.000 0.748 886 L CB -0.164 41.907 42.059 0.020 0.000 0.891 886 L HN 0.060 nan 8.230 nan 0.000 0.431 887 V N -0.034 119.890 119.914 0.018 0.000 2.343 887 V HA -0.289 3.831 4.120 0.000 0.000 0.247 887 V C 2.488 178.590 176.094 0.012 0.000 1.051 887 V CA 2.022 64.331 62.300 0.015 0.000 1.036 887 V CB -0.556 31.277 31.823 0.018 0.000 0.654 887 V HN 0.546 nan 8.190 nan 0.000 0.451 888 E N 0.850 121.055 120.200 0.009 0.000 2.072 888 E HA -0.160 4.190 4.350 0.000 0.000 0.191 888 E C 2.098 178.698 176.600 -0.000 0.000 0.985 888 E CA 1.635 58.036 56.400 0.002 0.000 0.801 888 E CB -0.453 29.240 29.700 -0.011 0.000 0.750 888 E HN 0.503 nan 8.360 nan 0.000 0.452 889 A N 0.870 123.689 122.820 -0.002 0.000 1.902 889 A HA -0.026 4.294 4.320 0.000 0.000 0.217 889 A C 2.465 180.041 177.584 -0.014 0.000 1.181 889 A CA 2.058 54.090 52.037 -0.009 0.000 0.623 889 A CB -1.091 17.908 19.000 -0.001 0.000 0.818 889 A HN 0.407 nan 8.150 nan 0.000 0.443 890 A N 0.038 122.857 122.820 -0.002 0.000 1.877 890 A HA -0.214 4.106 4.320 0.000 0.000 0.216 890 A C 1.817 179.395 177.584 -0.011 0.000 1.186 890 A CA 2.195 54.230 52.037 -0.003 0.000 0.620 890 A CB -0.883 18.123 19.000 0.009 0.000 0.822 890 A HN 0.602 nan 8.150 nan 0.000 0.443 891 D N -0.673 119.733 120.400 0.009 0.000 2.106 891 D HA -0.203 4.437 4.640 0.000 0.000 0.191 891 D C 1.956 178.301 176.300 0.075 0.000 0.997 891 D CA 1.764 55.786 54.000 0.036 0.000 0.834 891 D CB 0.048 40.885 40.800 0.062 0.000 0.956 891 D HN 0.183 nan 8.370 nan 0.000 0.448 892 K N 0.212 120.657 120.400 0.074 0.000 2.026 892 K HA -0.094 4.226 4.320 0.000 0.000 0.208 892 K C 2.226 178.824 176.600 -0.003 0.000 1.048 892 K CA 0.612 56.956 56.287 0.095 0.000 0.929 892 K CB -1.062 31.449 32.500 0.017 0.000 0.713 892 K HN 0.223 nan 8.250 nan 0.000 0.439 893 V N 0.971 120.819 119.914 -0.110 0.000 2.453 893 V HA -0.147 3.973 4.120 0.000 0.000 0.247 893 V C 2.156 178.102 176.094 -0.246 0.000 1.048 893 V CA 1.178 63.312 62.300 -0.275 0.000 1.049 893 V CB 0.074 31.591 31.823 -0.511 0.000 0.672 893 V HN -0.006 nan 8.190 nan 0.000 0.457 894 V N -0.166 119.661 119.914 -0.145 0.000 2.407 894 V HA -0.053 4.067 4.120 0.000 0.000 0.245 894 V C 1.977 177.991 176.094 -0.133 0.000 1.041 894 V CA 1.953 64.192 62.300 -0.103 0.000 1.040 894 V CB -0.264 31.526 31.823 -0.054 0.000 0.671 894 V HN 0.480 nan 8.190 nan 0.000 0.455 895 L N -1.686 119.420 121.223 -0.196 0.000 2.693 895 L HA 0.326 4.666 4.340 0.000 0.000 0.235 895 L C 1.088 177.489 176.870 -0.782 0.000 1.127 895 L CA 0.029 54.619 54.840 -0.416 0.000 0.914 895 L CB -0.076 41.723 42.059 -0.435 0.000 1.193 895 L HN 0.411 nan 8.230 nan 0.000 0.502 896 H N -0.973 118.065 119.070 -0.054 0.000 4.305 896 H HA 0.302 4.858 4.556 0.000 0.000 0.439 896 H C 0.226 175.515 175.328 -0.065 0.000 1.266 896 H CA 0.355 56.373 56.048 -0.049 0.000 0.824 896 H CB 0.669 30.404 29.762 -0.045 0.000 0.972 896 H HN -0.153 nan 8.280 nan 0.000 0.791 897 T N -0.891 113.721 114.554 0.097 0.000 3.355 897 T HA 0.404 4.754 4.350 0.000 0.000 0.276 897 T C 0.674 175.357 174.700 -0.029 0.000 1.003 897 T CA -0.256 61.848 62.100 0.006 0.000 0.943 897 T CB -0.419 68.458 68.868 0.014 0.000 1.158 897 T HN 0.622 nan 8.240 nan 0.000 0.513 898 G N 1.062 109.833 108.800 -0.048 0.000 2.599 898 G HA2 0.493 4.453 3.960 0.000 0.000 0.264 898 G HA3 0.493 4.453 3.960 0.000 0.000 0.264 898 G C -0.482 174.336 174.900 -0.137 0.000 1.200 898 G CA -0.929 44.127 45.100 -0.074 0.000 0.896 898 G HN 0.456 nan 8.290 nan 0.000 0.536 899 K N -0.357 119.986 120.400 -0.095 0.000 2.174 899 K HA 0.198 4.518 4.320 0.000 0.000 0.275 899 K C 0.215 176.762 176.600 -0.088 0.000 1.015 899 K CA -0.520 55.719 56.287 -0.079 0.000 0.933 899 K CB 1.424 33.923 32.500 -0.002 0.000 1.025 899 K HN 0.495 nan 8.250 nan 0.000 0.463 900 Y N 1.512 121.817 120.300 0.008 0.000 2.293 900 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 900 Y C 1.730 177.634 175.900 0.006 0.000 1.137 900 Y CA 1.306 59.408 58.100 0.004 0.000 1.202 900 Y CB 0.015 38.476 38.460 0.002 0.000 0.990 900 Y HN 0.702 nan 8.280 nan 0.000 0.537 901 E N -0.222 120.073 120.200 0.160 0.000 2.153 901 E HA -0.220 4.130 4.350 0.000 0.000 0.194 901 E C 2.010 178.655 176.600 0.075 0.000 0.988 901 E CA 1.366 57.828 56.400 0.103 0.000 0.811 901 E CB -0.093 29.654 29.700 0.078 0.000 0.746 901 E HN 0.305 nan 8.360 nan 0.000 0.466 902 E N 0.131 120.362 120.200 0.051 0.000 2.152 902 E HA -0.119 4.231 4.350 0.000 0.000 0.192 902 E C 1.698 178.318 176.600 0.034 0.000 0.983 902 E CA 0.397 56.817 56.400 0.032 0.000 0.818 902 E CB -0.122 29.582 29.700 0.007 0.000 0.758 902 E HN 0.208 nan 8.360 nan 0.000 0.467 903 L N 0.204 121.452 121.223 0.041 0.000 2.093 903 L HA 0.004 4.345 4.340 0.000 0.000 0.208 903 L C 2.006 178.888 176.870 0.019 0.000 1.085 903 L CA 1.493 56.355 54.840 0.037 0.000 0.755 903 L CB -0.431 41.669 42.059 0.069 0.000 0.904 903 L HN 0.230 nan 8.230 nan 0.000 0.435 904 I N -1.617 118.971 120.570 0.031 0.000 2.226 904 I HA -0.277 3.893 4.170 0.000 0.000 0.245 904 I C 2.303 178.414 176.117 -0.009 0.000 1.100 904 I CA 1.167 62.453 61.300 -0.023 0.000 1.374 904 I CB -0.272 37.751 38.000 0.037 0.000 1.057 904 I HN 0.077 nan 8.210 nan 0.000 0.413 905 V N 0.055 120.019 119.914 0.083 0.000 2.295 905 V HA -0.317 3.803 4.120 0.000 0.000 0.246 905 V C 2.515 178.664 176.094 0.092 0.000 1.049 905 V CA 1.809 64.190 62.300 0.135 0.000 1.024 905 V CB -0.585 31.295 31.823 0.094 0.000 0.648 905 V HN 0.563 nan 8.190 nan 0.000 0.447 906 C N -0.182 119.145 119.300 0.046 0.000 2.419 906 C HA -0.113 4.347 4.460 0.000 0.000 0.281 906 C C 3.079 178.080 174.990 0.019 0.000 1.336 906 C CA 1.303 60.343 59.018 0.036 0.000 1.770 906 C CB -1.156 26.598 27.740 0.024 0.000 1.929 906 C HN 0.608 nan 8.230 nan 0.000 0.509 907 S N -0.605 115.075 115.700 -0.033 0.000 2.387 907 S HA -0.118 4.352 4.470 0.000 0.000 0.226 907 S C 1.685 176.240 174.600 -0.074 0.000 1.026 907 S CA 0.979 59.129 58.200 -0.084 0.000 0.972 907 S CB -0.404 62.698 63.200 -0.163 0.000 0.814 907 S HN 0.676 nan 8.310 nan 0.000 0.477 908 H N 1.683 120.768 119.070 0.025 0.000 2.357 908 H HA 0.044 4.600 4.556 0.000 0.000 0.301 908 H C 2.141 177.483 175.328 0.025 0.000 1.082 908 H CA 1.246 57.308 56.048 0.023 0.000 1.342 908 H CB -0.266 29.509 29.762 0.021 0.000 1.389 908 H HN 0.538 nan 8.280 nan 0.000 0.511 909 E N 0.283 120.576 120.200 0.155 0.000 2.106 909 E HA -0.115 4.235 4.350 0.000 0.000 0.192 909 E C 2.300 178.947 176.600 0.079 0.000 0.984 909 E CA 0.499 56.961 56.400 0.103 0.000 0.806 909 E CB -0.026 29.727 29.700 0.087 0.000 0.750 909 E HN 0.374 nan 8.360 nan 0.000 0.458 910 I N 0.795 121.404 120.570 0.064 0.000 2.439 910 I HA -0.190 3.980 4.170 0.000 0.000 0.251 910 I C 2.287 178.430 176.117 0.043 0.000 1.139 910 I CA 0.696 62.026 61.300 0.050 0.000 1.438 910 I CB 0.001 38.025 38.000 0.039 0.000 1.085 910 I HN -0.005 nan 8.210 nan 0.000 0.427 911 A N 0.589 123.437 122.820 0.048 0.000 1.930 911 A HA -0.104 4.216 4.320 0.000 0.000 0.217 911 A C 2.434 180.048 177.584 0.049 0.000 1.175 911 A CA 1.524 53.588 52.037 0.046 0.000 0.627 911 A CB -0.794 18.240 19.000 0.056 0.000 0.815 911 A HN 0.523 nan 8.150 nan 0.000 0.443 912 A N 0.291 123.148 122.820 0.061 0.000 1.930 912 A HA -0.058 4.262 4.320 0.000 0.000 0.217 912 A C 2.511 180.118 177.584 0.038 0.000 1.175 912 A CA 2.159 54.226 52.037 0.050 0.000 0.627 912 A CB -0.893 18.140 19.000 0.055 0.000 0.815 912 A HN 0.971 nan 8.150 nan 0.000 0.443 913 S N 0.138 115.862 115.700 0.040 0.000 2.383 913 S HA -0.181 4.289 4.470 0.000 0.000 0.227 913 S C 2.014 176.622 174.600 0.012 0.000 1.026 913 S CA 2.082 60.299 58.200 0.027 0.000 0.981 913 S CB -1.343 61.879 63.200 0.036 0.000 0.818 913 S HN 0.771 nan 8.310 nan 0.000 0.472 914 T N -0.240 114.324 114.554 0.017 0.000 2.904 914 T HA 0.261 4.611 4.350 0.000 0.000 0.267 914 T C 2.014 176.722 174.700 0.013 0.000 1.059 914 T CA 0.927 63.033 62.100 0.010 0.000 1.137 914 T CB -0.818 68.058 68.868 0.012 0.000 0.879 914 T HN 0.552 nan 8.240 nan 0.000 0.467 915 A N 1.372 124.204 122.820 0.020 0.000 1.972 915 A HA -0.084 4.236 4.320 0.000 0.000 0.219 915 A C 2.416 180.011 177.584 0.018 0.000 1.169 915 A CA 1.814 53.864 52.037 0.022 0.000 0.635 915 A CB -0.860 18.156 19.000 0.026 0.000 0.810 915 A HN 0.519 nan 8.150 nan 0.000 0.446 916 Q N -0.578 119.230 119.800 0.013 0.000 2.172 916 Q HA -0.073 4.268 4.340 0.000 0.000 0.200 916 Q C 1.782 177.779 176.000 -0.004 0.000 0.964 916 Q CA 1.538 57.345 55.803 0.007 0.000 0.855 916 Q CB -0.490 28.249 28.738 0.003 0.000 0.918 916 Q HN 0.507 nan 8.270 nan 0.000 0.444 917 L N -0.691 120.525 121.223 -0.012 0.000 2.056 917 L HA -0.054 4.286 4.340 0.000 0.000 0.207 917 L C 2.025 178.894 176.870 -0.002 0.000 1.078 917 L CA 1.391 56.216 54.840 -0.026 0.000 0.749 917 L CB -0.683 41.356 42.059 -0.033 0.000 0.901 917 L HN 0.117 nan 8.230 nan 0.000 0.433 918 V N 0.193 120.115 119.914 0.014 0.000 2.343 918 V HA -0.308 3.813 4.120 0.000 0.000 0.247 918 V C 2.802 178.926 176.094 0.050 0.000 1.051 918 V CA 1.679 63.999 62.300 0.034 0.000 1.036 918 V CB -1.354 30.488 31.823 0.032 0.000 0.654 918 V HN 0.615 nan 8.190 nan 0.000 0.451 919 A N 0.005 122.850 122.820 0.042 0.000 1.877 919 A HA -0.116 4.204 4.320 0.000 0.000 0.216 919 A C 2.429 180.060 177.584 0.077 0.000 1.186 919 A CA 2.091 54.161 52.037 0.054 0.000 0.620 919 A CB -0.888 18.136 19.000 0.039 0.000 0.822 919 A HN 0.581 nan 8.150 nan 0.000 0.443 920 A N -0.696 122.153 122.820 0.048 0.000 1.972 920 A HA -0.055 4.265 4.320 0.000 0.000 0.219 920 A C 2.401 180.049 177.584 0.105 0.000 1.169 920 A CA 2.083 54.145 52.037 0.042 0.000 0.635 920 A CB -0.687 18.279 19.000 -0.056 0.000 0.810 920 A HN 0.455 nan 8.150 nan 0.000 0.446 921 S N -0.777 114.988 115.700 0.108 0.000 2.371 921 S HA -0.081 4.389 4.470 0.000 0.000 0.224 921 S C 1.955 176.758 174.600 0.338 0.000 1.029 921 S CA 1.266 59.596 58.200 0.217 0.000 0.978 921 S CB -0.173 63.103 63.200 0.127 0.000 0.833 921 S HN 0.673 nan 8.310 nan 0.000 0.466 922 K N 1.483 122.008 120.400 0.208 0.000 2.147 922 K HA -0.081 4.239 4.320 0.000 0.000 0.205 922 K C 1.843 178.537 176.600 0.157 0.000 1.049 922 K CA 0.866 57.247 56.287 0.155 0.000 0.936 922 K CB -0.278 32.279 32.500 0.095 0.000 0.722 922 K HN 0.141 nan 8.250 nan 0.000 0.446 923 V N 1.915 121.960 119.914 0.218 0.000 2.233 923 V HA -0.299 3.821 4.120 0.000 0.000 0.252 923 V C 1.747 177.861 176.094 0.032 0.000 1.063 923 V CA 1.945 64.343 62.300 0.164 0.000 1.032 923 V CB -0.314 31.685 31.823 0.294 0.000 0.645 923 V HN 0.314 nan 8.190 nan 0.000 0.446 924 K N -0.102 120.259 120.400 -0.065 0.000 2.520 924 K HA 0.433 4.753 4.320 0.000 0.000 0.205 924 K C 0.239 176.764 176.600 -0.124 0.000 1.035 924 K CA 0.323 56.441 56.287 -0.283 0.000 1.188 924 K CB 0.278 32.256 32.500 -0.869 0.000 0.894 924 K HN 0.502 nan 8.250 nan 0.000 0.497 925 A N 1.017 123.827 122.820 -0.016 0.000 2.288 925 A HA 0.626 4.946 4.320 0.000 0.000 0.328 925 A C -0.540 177.018 177.584 -0.045 0.000 1.123 925 A CA -0.640 51.396 52.037 -0.002 0.000 0.861 925 A CB 0.543 19.570 19.000 0.045 0.000 1.272 925 A HN 0.248 nan 8.150 nan 0.000 0.490 926 N N 0.072 118.716 118.700 -0.094 0.000 2.732 926 N HA 0.198 4.938 4.740 0.000 0.000 0.235 926 N C -1.007 174.174 175.510 -0.549 0.000 1.466 926 N CA 0.029 52.950 53.050 -0.215 0.000 0.751 926 N CB 0.680 39.085 38.487 -0.138 0.000 1.317 926 N HN 0.742 nan 8.380 nan 0.000 0.525 927 K N -0.673 119.518 120.400 -0.348 0.000 3.071 927 K HA -0.294 4.026 4.320 0.000 0.000 0.262 927 K C -1.041 175.298 176.600 -0.435 0.000 0.977 927 K CA 1.449 57.529 56.287 -0.345 0.000 0.721 927 K CB -1.895 30.430 32.500 -0.292 0.000 1.293 927 K HN 0.404 nan 8.250 nan 0.000 0.475 928 H N -0.228 118.819 119.070 -0.039 0.000 2.949 928 H HA 0.392 4.948 4.556 0.000 0.000 0.310 928 H C 0.103 175.379 175.328 -0.086 0.000 1.405 928 H CA -0.600 55.402 56.048 -0.076 0.000 1.253 928 H CB 1.160 30.883 29.762 -0.065 0.000 1.932 928 H HN 0.361 nan 8.280 nan 0.000 0.602 929 S N 0.737 116.449 115.700 0.020 0.000 2.576 929 S HA 0.122 4.592 4.470 0.000 0.000 0.272 929 S C -2.385 172.255 174.600 0.066 0.000 1.352 929 S CA -1.016 57.169 58.200 -0.025 0.000 1.021 929 S CB 0.209 63.366 63.200 -0.072 0.000 0.887 929 S HN 0.315 nan 8.310 nan 0.000 0.542 930 P HA 0.272 nan 4.420 nan 0.000 0.235 930 P C -1.129 176.384 177.300 0.355 0.000 1.765 930 P CA 0.074 63.313 63.100 0.232 0.000 1.034 930 P CB -1.045 30.750 31.700 0.158 0.000 1.984 931 H N -1.048 118.051 119.070 0.048 0.000 3.389 931 H HA -0.172 4.385 4.556 0.000 0.000 0.278 931 H C 0.793 176.144 175.328 0.038 0.000 0.746 931 H CA -0.133 55.940 56.048 0.042 0.000 0.842 931 H CB -1.078 28.703 29.762 0.032 0.000 1.442 931 H HN 0.183 nan 8.280 nan 0.000 0.303 932 L N 2.644 123.939 121.223 0.119 0.000 2.240 932 L HA -0.047 4.293 4.340 0.000 0.000 0.211 932 L C 2.108 179.028 176.870 0.084 0.000 1.106 932 L CA 1.949 56.838 54.840 0.081 0.000 0.793 932 L CB -0.438 41.639 42.059 0.030 0.000 0.927 932 L HN 0.742 nan 8.230 nan 0.000 0.446 933 S N -0.801 114.962 115.700 0.106 0.000 2.368 933 S HA -0.223 4.247 4.470 0.000 0.000 0.224 933 S C 2.186 176.837 174.600 0.084 0.000 1.029 933 S CA 0.920 59.175 58.200 0.092 0.000 0.988 933 S CB -0.567 62.699 63.200 0.109 0.000 0.838 933 S HN 0.419 nan 8.310 nan 0.000 0.462 934 R N 1.047 121.615 120.500 0.113 0.000 2.094 934 R HA 0.017 4.357 4.340 0.000 0.000 0.239 934 R C 2.300 178.616 176.300 0.027 0.000 1.137 934 R CA 1.516 57.630 56.100 0.023 0.000 0.943 934 R CB -1.096 29.180 30.300 -0.040 0.000 0.850 934 R HN 0.472 nan 8.270 nan 0.000 0.433 935 L N 0.796 122.050 121.223 0.052 0.000 2.046 935 L HA -0.158 4.182 4.340 0.000 0.000 0.208 935 L C 1.932 178.824 176.870 0.036 0.000 1.077 935 L CA 1.843 56.709 54.840 0.043 0.000 0.747 935 L CB -0.555 41.539 42.059 0.058 0.000 0.896 935 L HN 0.302 nan 8.230 nan 0.000 0.432 936 Q N -0.739 119.085 119.800 0.041 0.000 2.170 936 Q HA -0.229 4.111 4.340 0.000 0.000 0.203 936 Q C 2.102 178.117 176.000 0.026 0.000 0.976 936 Q CA 1.804 57.626 55.803 0.033 0.000 0.858 936 Q CB -0.117 28.642 28.738 0.034 0.000 0.907 936 Q HN 0.641 nan 8.270 nan 0.000 0.433 937 E N -0.149 120.065 120.200 0.024 0.000 2.031 937 E HA -0.193 4.157 4.350 0.000 0.000 0.193 937 E C 2.165 178.771 176.600 0.011 0.000 0.994 937 E CA 1.210 57.618 56.400 0.015 0.000 0.800 937 E CB -0.081 29.623 29.700 0.007 0.000 0.752 937 E HN 0.363 nan 8.360 nan 0.000 0.447 938 C N 0.203 119.508 119.300 0.010 0.000 2.403 938 C HA -0.147 4.314 4.460 0.000 0.000 0.277 938 C C 3.056 178.053 174.990 0.012 0.000 1.248 938 C CA 1.021 60.044 59.018 0.008 0.000 1.762 938 C CB -0.853 26.891 27.740 0.008 0.000 2.014 938 C HN 0.437 nan 8.230 nan 0.000 0.486 939 S N -0.446 115.264 115.700 0.016 0.000 2.383 939 S HA -0.113 4.357 4.470 0.000 0.000 0.227 939 S C 2.098 176.709 174.600 0.018 0.000 1.026 939 S CA 1.092 59.303 58.200 0.018 0.000 0.981 939 S CB -0.226 62.988 63.200 0.022 0.000 0.818 939 S HN 0.593 nan 8.310 nan 0.000 0.472 940 R N 0.064 120.574 120.500 0.017 0.000 2.083 940 R HA -0.073 4.267 4.340 0.000 0.000 0.237 940 R C 2.454 178.762 176.300 0.013 0.000 1.137 940 R CA 1.945 58.055 56.100 0.016 0.000 0.951 940 R CB -1.081 29.228 30.300 0.014 0.000 0.851 940 R HN 0.397 nan 8.270 nan 0.000 0.434 941 T N 0.891 115.451 114.554 0.010 0.000 2.684 941 T HA -0.125 4.226 4.350 0.000 0.000 0.267 941 T C 2.016 176.721 174.700 0.007 0.000 1.036 941 T CA 1.484 63.588 62.100 0.007 0.000 1.148 941 T CB -0.256 68.615 68.868 0.004 0.000 0.863 941 T HN 0.005 nan 8.240 nan 0.000 0.436 942 V N 2.188 122.108 119.914 0.009 0.000 2.343 942 V HA -0.227 3.893 4.120 0.000 0.000 0.247 942 V C 2.198 178.300 176.094 0.013 0.000 1.051 942 V CA 1.755 64.061 62.300 0.010 0.000 1.036 942 V CB -0.820 31.010 31.823 0.012 0.000 0.654 942 V HN 0.567 nan 8.190 nan 0.000 0.451 943 N N -0.215 118.496 118.700 0.018 0.000 2.120 943 N HA -0.204 4.536 4.740 0.000 0.000 0.188 943 N C 1.817 177.340 175.510 0.021 0.000 1.024 943 N CA 1.512 54.577 53.050 0.026 0.000 0.852 943 N CB -0.139 38.366 38.487 0.029 0.000 1.003 943 N HN 0.613 nan 8.380 nan 0.000 0.424 944 E N 0.656 120.864 120.200 0.015 0.000 2.047 944 E HA -0.085 4.265 4.350 0.000 0.000 0.191 944 E C 1.941 178.543 176.600 0.004 0.000 0.987 944 E CA 0.652 57.058 56.400 0.010 0.000 0.799 944 E CB 0.094 29.799 29.700 0.008 0.000 0.752 944 E HN 0.246 nan 8.360 nan 0.000 0.449 945 R N 0.549 121.050 120.500 0.001 0.000 2.096 945 R HA -0.050 4.290 4.340 0.000 0.000 0.235 945 R C 2.198 178.491 176.300 -0.013 0.000 1.127 945 R CA 1.165 57.262 56.100 -0.005 0.000 0.968 945 R CB -0.649 29.649 30.300 -0.003 0.000 0.861 945 R HN 0.174 nan 8.270 nan 0.000 0.440 946 A N 1.154 123.967 122.820 -0.013 0.000 1.898 946 A HA -0.006 4.314 4.320 0.000 0.000 0.216 946 A C 2.375 179.926 177.584 -0.055 0.000 1.181 946 A CA 1.597 53.612 52.037 -0.035 0.000 0.620 946 A CB -0.507 18.481 19.000 -0.021 0.000 0.819 946 A HN 0.319 nan 8.150 nan 0.000 0.442 947 A N 0.239 123.047 122.820 -0.020 0.000 1.972 947 A HA -0.172 4.149 4.320 0.000 0.000 0.219 947 A C 1.878 179.450 177.584 -0.020 0.000 1.169 947 A CA 1.664 53.695 52.037 -0.010 0.000 0.635 947 A CB -0.562 18.450 19.000 0.020 0.000 0.810 947 A HN 0.551 nan 8.150 nan 0.000 0.446 948 N N 0.145 118.834 118.700 -0.018 0.000 2.188 948 N HA -0.098 4.642 4.740 0.000 0.000 0.184 948 N C 1.706 177.200 175.510 -0.026 0.000 1.018 948 N CA 1.492 54.531 53.050 -0.018 0.000 0.858 948 N CB -0.493 37.986 38.487 -0.012 0.000 0.989 948 N HN 0.264 nan 8.380 nan 0.000 0.426 949 V N 1.012 120.905 119.914 -0.035 0.000 2.343 949 V HA -0.155 3.965 4.120 0.000 0.000 0.247 949 V C 2.437 178.502 176.094 -0.048 0.000 1.051 949 V CA 1.106 63.384 62.300 -0.036 0.000 1.036 949 V CB -0.414 31.385 31.823 -0.040 0.000 0.654 949 V HN 0.048 nan 8.190 nan 0.000 0.451 950 V N 0.255 120.123 119.914 -0.076 0.000 2.343 950 V HA -0.240 3.880 4.120 0.000 0.000 0.247 950 V C 2.693 178.762 176.094 -0.041 0.000 1.051 950 V CA 1.986 64.239 62.300 -0.079 0.000 1.036 950 V CB -1.115 30.631 31.823 -0.129 0.000 0.654 950 V HN 0.559 nan 8.190 nan 0.000 0.451 951 A N -0.150 122.651 122.820 -0.031 0.000 1.933 951 A HA -0.194 4.126 4.320 0.000 0.000 0.218 951 A C 2.452 180.013 177.584 -0.040 0.000 1.175 951 A CA 2.251 54.272 52.037 -0.026 0.000 0.628 951 A CB -0.625 18.365 19.000 -0.017 0.000 0.814 951 A HN 0.536 nan 8.150 nan 0.000 0.444 952 S N -0.478 115.198 115.700 -0.040 0.000 2.406 952 S HA -0.095 4.376 4.470 0.000 0.000 0.228 952 S C 1.955 176.507 174.600 -0.080 0.000 1.020 952 S CA 1.576 59.747 58.200 -0.049 0.000 0.965 952 S CB -0.441 62.739 63.200 -0.033 0.000 0.798 952 S HN 0.686 nan 8.310 nan 0.000 0.488 953 T N 2.488 116.998 114.554 -0.073 0.000 2.770 953 T HA -0.019 4.331 4.350 0.000 0.000 0.263 953 T C 1.786 176.371 174.700 -0.192 0.000 1.039 953 T CA 1.022 63.052 62.100 -0.117 0.000 1.142 953 T CB -0.155 68.704 68.868 -0.014 0.000 0.868 953 T HN 0.380 nan 8.240 nan 0.000 0.435 954 K N 1.126 121.462 120.400 -0.107 0.000 2.009 954 K HA -0.099 4.221 4.320 0.000 0.000 0.210 954 K C 2.761 179.287 176.600 -0.123 0.000 1.049 954 K CA 1.537 57.766 56.287 -0.096 0.000 0.929 954 K CB -0.404 32.070 32.500 -0.044 0.000 0.714 954 K HN 0.200 nan 8.250 nan 0.000 0.440 955 S N 0.237 115.875 115.700 -0.103 0.000 2.370 955 S HA -0.139 4.331 4.470 0.000 0.000 0.226 955 S C 2.112 176.631 174.600 -0.136 0.000 1.033 955 S CA 1.653 59.797 58.200 -0.094 0.000 1.011 955 S CB -0.605 62.554 63.200 -0.068 0.000 0.852 955 S HN 0.482 nan 8.310 nan 0.000 0.457 956 G N 0.316 108.997 108.800 -0.198 0.000 2.418 956 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 956 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 956 G C 1.410 176.092 174.900 -0.364 0.000 1.158 956 G CA 0.962 45.904 45.100 -0.264 0.000 0.771 956 G HN 0.640 nan 8.290 nan 0.000 0.545 957 Q N 0.074 119.565 119.800 -0.514 0.000 2.124 957 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 957 Q C 2.373 178.275 176.000 -0.164 0.000 0.977 957 Q CA 1.467 57.013 55.803 -0.428 0.000 0.850 957 Q CB -0.095 28.440 28.738 -0.338 0.000 0.901 957 Q HN 0.671 nan 8.270 nan 0.000 0.429 958 E N 0.203 120.323 120.200 -0.132 0.000 2.007 958 E HA -0.254 4.096 4.350 0.000 0.000 0.194 958 E C 2.144 178.712 176.600 -0.054 0.000 0.999 958 E CA 1.536 57.894 56.400 -0.070 0.000 0.811 958 E CB -0.151 29.513 29.700 -0.060 0.000 0.762 958 E HN 0.466 nan 8.360 nan 0.000 0.450 959 Q N 0.544 120.307 119.800 -0.062 0.000 2.077 959 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 959 Q C 2.314 178.299 176.000 -0.025 0.000 0.989 959 Q CA 1.461 57.240 55.803 -0.040 0.000 0.853 959 Q CB -0.340 28.372 28.738 -0.043 0.000 0.907 959 Q HN 0.362 nan 8.270 nan 0.000 0.418 960 I N 0.886 121.439 120.570 -0.029 0.000 2.530 960 I HA -0.235 3.935 4.170 0.000 0.000 0.257 960 I C 1.202 177.329 176.117 0.017 0.000 1.179 960 I CA 1.102 62.408 61.300 0.009 0.000 1.440 960 I CB -0.254 37.775 38.000 0.048 0.000 1.087 960 I HN 0.237 nan 8.210 nan 0.000 0.440 961 E N 0.580 120.782 120.200 0.004 0.000 2.403 961 E HA 0.029 4.379 4.350 0.000 0.000 0.188 961 E C -0.415 176.187 176.600 0.004 0.000 1.056 961 E CA -0.053 56.353 56.400 0.010 0.000 0.892 961 E CB 0.160 29.865 29.700 0.007 0.000 1.049 961 E HN 0.436 nan 8.360 nan 0.000 0.465 962 D N 0.000 120.401 120.400 0.002 0.000 6.856 962 D HA 0.000 4.640 4.640 0.000 0.000 0.175 962 D CA 0.000 54.000 54.000 0.000 0.000 0.868 962 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683