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_E 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 53.998 54.000 -0.004 0.000 0.868 773 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 774 V N 2.165 122.069 119.914 -0.017 0.000 2.529 774 V HA 0.189 4.308 4.120 -0.000 0.000 0.292 774 V C 0.904 176.990 176.094 -0.013 0.000 1.028 774 V CA -0.105 62.182 62.300 -0.021 0.000 1.074 774 V CB 0.081 31.882 31.823 -0.038 0.000 0.958 774 V HN 0.288 nan 8.190 nan 0.000 0.481 775 R N 3.725 124.220 120.500 -0.009 0.000 2.522 775 R HA 0.009 4.349 4.340 -0.000 0.000 0.284 775 R C 1.376 177.677 176.300 0.002 0.000 1.032 775 R CA 0.126 56.225 56.100 -0.002 0.000 1.049 775 R CB 0.349 30.649 30.300 0.000 0.000 0.956 775 R HN 0.842 nan 8.270 nan 0.000 0.422 776 Q N 1.726 121.531 119.800 0.009 0.000 2.135 776 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 776 Q C 0.905 176.924 176.000 0.030 0.000 0.981 776 Q CA 1.722 57.537 55.803 0.020 0.000 0.856 776 Q CB 0.185 28.936 28.738 0.022 0.000 0.902 776 Q HN 0.473 nan 8.270 nan 0.000 0.425 777 E N 0.304 120.520 120.200 0.026 0.000 2.418 777 E HA -0.127 4.222 4.350 -0.000 0.000 0.197 777 E C 0.233 176.852 176.600 0.032 0.000 1.026 777 E CA 0.778 57.199 56.400 0.035 0.000 0.862 777 E CB 0.289 30.006 29.700 0.028 0.000 0.799 777 E HN 0.333 nan 8.360 nan 0.000 0.518 778 E N -1.240 118.968 120.200 0.014 0.000 2.603 778 E HA 0.216 4.566 4.350 -0.000 0.000 0.211 778 E C 1.117 177.696 176.600 -0.035 0.000 0.995 778 E CA -0.112 56.286 56.400 -0.004 0.000 0.990 778 E CB 0.243 29.936 29.700 -0.011 0.000 1.036 778 E HN 0.180 nan 8.360 nan 0.000 0.475 779 L N -0.174 121.032 121.223 -0.028 0.000 2.083 779 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 779 L C 2.221 178.960 176.870 -0.219 0.000 1.083 779 L CA 1.499 56.290 54.840 -0.081 0.000 0.752 779 L CB -0.399 41.649 42.059 -0.018 0.000 0.899 779 L HN 0.368 nan 8.230 nan 0.000 0.433 780 G N -0.508 108.184 108.800 -0.180 0.000 2.418 780 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 780 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 780 G C 1.747 176.455 174.900 -0.320 0.000 1.158 780 G CA 0.797 45.642 45.100 -0.425 0.000 0.771 780 G HN 0.475 nan 8.290 nan 0.000 0.545 781 A N -0.032 122.703 122.820 -0.141 0.000 1.930 781 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 781 A C 2.573 180.079 177.584 -0.130 0.000 1.175 781 A CA 1.674 53.650 52.037 -0.101 0.000 0.627 781 A CB -0.503 18.467 19.000 -0.050 0.000 0.815 781 A HN 0.246 nan 8.150 nan 0.000 0.443 782 V N -0.820 119.007 119.914 -0.144 0.000 2.427 782 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 782 V C 2.473 178.454 176.094 -0.187 0.000 1.051 782 V CA 1.814 64.030 62.300 -0.141 0.000 1.048 782 V CB -0.328 31.424 31.823 -0.118 0.000 0.666 782 V HN 0.409 nan 8.190 nan 0.000 0.456 783 V N -0.116 119.630 119.914 -0.279 0.000 2.453 783 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 783 V C 2.201 178.151 176.094 -0.240 0.000 1.048 783 V CA 2.159 64.277 62.300 -0.304 0.000 1.049 783 V CB -0.304 31.248 31.823 -0.452 0.000 0.672 783 V HN 0.551 nan 8.190 nan 0.000 0.457 784 D N 0.261 120.519 120.400 -0.236 0.000 2.092 784 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 784 D C 2.128 178.369 176.300 -0.097 0.000 0.994 784 D CA 1.826 55.748 54.000 -0.130 0.000 0.828 784 D CB -0.244 40.503 40.800 -0.088 0.000 0.963 784 D HN 0.385 nan 8.370 nan 0.000 0.450 785 K N 1.096 121.437 120.400 -0.099 0.000 2.097 785 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 785 K C 0.842 177.389 176.600 -0.088 0.000 1.049 785 K CA 0.852 57.092 56.287 -0.078 0.000 0.933 785 K CB -0.082 32.376 32.500 -0.071 0.000 0.717 785 K HN -0.054 nan 8.250 nan 0.000 0.442 789 A N -0.034 122.757 122.820 -0.048 0.000 1.969 789 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 789 A C 2.058 179.617 177.584 -0.043 0.000 1.169 789 A CA 2.644 54.655 52.037 -0.043 0.000 0.635 789 A CB -0.927 18.040 19.000 -0.055 0.000 0.810 789 A HN 0.474 nan 8.150 nan 0.000 0.445 790 T N -0.393 114.125 114.554 -0.059 0.000 2.812 790 T HA -0.065 4.284 4.350 -0.000 0.000 0.264 790 T C 2.255 176.938 174.700 -0.029 0.000 1.042 790 T CA 1.546 63.614 62.100 -0.054 0.000 1.140 790 T CB -0.206 68.617 68.868 -0.074 0.000 0.870 790 T HN 0.448 nan 8.240 nan 0.000 0.445 791 S N 1.206 116.890 115.700 -0.028 0.000 2.382 791 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 791 S C 2.493 177.088 174.600 -0.009 0.000 1.027 791 S CA 0.959 59.149 58.200 -0.016 0.000 0.991 791 S CB -0.401 62.790 63.200 -0.015 0.000 0.823 791 S HN 0.576 nan 8.310 nan 0.000 0.469 792 A N 1.224 124.038 122.820 -0.010 0.000 1.930 792 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 792 A C 2.294 179.881 177.584 0.004 0.000 1.175 792 A CA 1.507 53.542 52.037 -0.003 0.000 0.627 792 A CB -0.866 18.132 19.000 -0.004 0.000 0.815 792 A HN 0.501 nan 8.150 nan 0.000 0.443 793 A N -0.077 122.746 122.820 0.005 0.000 1.930 793 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 793 A C 2.075 179.670 177.584 0.018 0.000 1.175 793 A CA 1.376 53.425 52.037 0.019 0.000 0.627 793 A CB -0.521 18.496 19.000 0.028 0.000 0.815 793 A HN 0.487 nan 8.150 nan 0.000 0.443 794 I N -0.721 119.855 120.570 0.010 0.000 2.252 794 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 794 I C 2.488 178.611 176.117 0.009 0.000 1.102 794 I CA 1.063 62.369 61.300 0.010 0.000 1.385 794 I CB -0.279 37.724 38.000 0.004 0.000 1.064 794 I HN 0.269 nan 8.210 nan 0.000 0.414 795 E N 0.753 120.956 120.200 0.006 0.000 2.110 795 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 795 E C 1.642 178.247 176.600 0.009 0.000 0.988 795 E CA 1.399 57.803 56.400 0.006 0.000 0.804 795 E CB -0.228 29.474 29.700 0.004 0.000 0.745 795 E HN 0.477 nan 8.360 nan 0.000 0.458 796 D N 0.161 120.568 120.400 0.011 0.000 2.123 796 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 796 D C 1.844 178.153 176.300 0.015 0.000 0.992 796 D CA 1.728 55.736 54.000 0.014 0.000 0.833 796 D CB 0.022 40.833 40.800 0.018 0.000 0.954 796 D HN 0.182 nan 8.370 nan 0.000 0.455 797 A N -0.135 122.695 122.820 0.017 0.000 1.877 797 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 797 A C 2.395 179.986 177.584 0.013 0.000 1.186 797 A CA 1.295 53.343 52.037 0.017 0.000 0.620 797 A CB -0.863 18.148 19.000 0.019 0.000 0.822 797 A HN 0.167 nan 8.150 nan 0.000 0.443 798 V N 0.148 120.068 119.914 0.010 0.000 2.287 798 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 798 V C 2.671 178.769 176.094 0.007 0.000 1.053 798 V CA 2.385 64.689 62.300 0.008 0.000 1.027 798 V CB -0.874 30.952 31.823 0.006 0.000 0.646 798 V HN 0.541 nan 8.190 nan 0.000 0.447 799 R N -0.278 120.227 120.500 0.008 0.000 2.073 799 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 799 R C 2.513 178.819 176.300 0.010 0.000 1.134 799 R CA 1.698 57.803 56.100 0.008 0.000 0.952 799 R CB -0.404 29.901 30.300 0.009 0.000 0.850 799 R HN 0.311 nan 8.270 nan 0.000 0.433 800 R N 1.292 121.799 120.500 0.012 0.000 2.075 800 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 800 R C 1.973 178.280 176.300 0.011 0.000 1.126 800 R CA 1.355 57.463 56.100 0.013 0.000 0.963 800 R CB -0.393 29.916 30.300 0.016 0.000 0.858 800 R HN 0.201 nan 8.270 nan 0.000 0.435 801 I N 0.235 120.811 120.570 0.010 0.000 2.252 801 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 801 I C 1.955 178.073 176.117 0.003 0.000 1.102 801 I CA 1.499 62.804 61.300 0.008 0.000 1.385 801 I CB -0.290 37.715 38.000 0.008 0.000 1.064 801 I HN 0.302 nan 8.210 nan 0.000 0.414 802 E N 0.409 120.611 120.200 0.002 0.000 2.106 802 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 802 E C 0.807 177.405 176.600 -0.004 0.000 0.984 802 E CA 0.636 57.035 56.400 -0.001 0.000 0.806 802 E CB -0.057 29.643 29.700 0.001 0.000 0.750 802 E HN 0.402 nan 8.360 nan 0.000 0.458 807 Q N 1.106 120.815 119.800 -0.152 0.000 2.167 807 Q HA 0.128 4.467 4.340 -0.000 0.000 0.202 807 Q C 2.099 177.992 176.000 -0.178 0.000 0.970 807 Q CA 1.730 57.456 55.803 -0.128 0.000 0.855 807 Q CB -0.025 28.702 28.738 -0.019 0.000 0.911 807 Q HN 0.451 nan 8.270 nan 0.000 0.438 808 A N 1.564 124.296 122.820 -0.146 0.000 1.940 808 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 808 A C 1.956 179.455 177.584 -0.141 0.000 1.176 808 A CA 1.205 53.175 52.037 -0.112 0.000 0.631 808 A CB -0.395 18.561 19.000 -0.074 0.000 0.814 808 A HN 0.211 nan 8.150 nan 0.000 0.446 809 R N -0.774 119.582 120.500 -0.239 0.000 2.159 809 R HA -0.154 4.185 4.340 -0.000 0.000 0.237 809 R C 1.222 177.429 176.300 -0.156 0.000 1.131 809 R CA 1.690 57.657 56.100 -0.222 0.000 0.982 809 R CB -0.606 29.529 30.300 -0.275 0.000 0.868 809 R HN 0.839 nan 8.270 nan 0.000 0.453 810 H N -1.022 118.038 119.070 -0.017 0.000 2.539 810 H HA 0.288 4.844 4.556 -0.000 0.000 0.269 810 H C 1.069 176.380 175.328 -0.027 0.000 0.980 810 H CA 0.218 56.255 56.048 -0.019 0.000 1.152 810 H CB 0.628 30.379 29.762 -0.018 0.000 1.407 810 H HN 0.191 nan 8.280 nan 0.000 0.564 811 A N 0.395 123.232 122.820 0.028 0.000 2.603 811 A HA 0.388 4.708 4.320 -0.000 0.000 0.277 811 A C 0.309 177.881 177.584 -0.019 0.000 1.158 811 A CA 0.248 52.281 52.037 -0.006 0.000 0.962 811 A CB 0.405 19.375 19.000 -0.050 0.000 1.189 811 A HN 0.271 nan 8.150 nan 0.000 0.552 812 S N -1.546 114.147 115.700 -0.012 0.000 2.656 812 S HA 0.718 5.188 4.470 -0.000 0.000 0.265 812 S C -0.580 174.017 174.600 -0.006 0.000 1.110 812 S CA 0.242 58.437 58.200 -0.009 0.000 0.821 812 S CB 0.682 63.874 63.200 -0.013 0.000 1.099 812 S HN 1.548 nan 8.310 nan 0.000 0.471 813 S N -0.343 115.356 115.700 -0.001 0.000 2.757 813 S HA 0.917 5.387 4.470 -0.000 0.000 0.285 813 S C 0.873 175.473 174.600 0.001 0.000 1.196 813 S CA 0.132 58.332 58.200 -0.001 0.000 0.856 813 S CB 0.116 63.318 63.200 0.004 0.000 1.212 813 S HN 2.754 nan 8.310 nan 0.000 0.516 814 G N 0.441 109.242 108.800 0.001 0.000 2.594 814 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.297 814 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.297 814 G C 0.883 175.783 174.900 0.000 0.000 1.273 814 G CA 0.705 45.806 45.100 0.001 0.000 0.974 814 G HN 1.599 nan 8.290 nan 0.000 0.552 815 V N 1.324 121.238 119.914 0.001 0.000 2.332 815 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 815 V C 2.890 178.987 176.094 0.004 0.000 1.055 815 V CA 3.148 65.447 62.300 -0.001 0.000 1.038 815 V CB -0.731 31.090 31.823 -0.003 0.000 0.651 815 V HN 0.779 nan 8.190 nan 0.000 0.450 816 K N -0.290 120.118 120.400 0.013 0.000 2.032 816 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 816 K C 2.183 178.798 176.600 0.025 0.000 1.048 816 K CA 1.910 58.215 56.287 0.030 0.000 0.927 816 K CB -0.285 32.235 32.500 0.034 0.000 0.712 816 K HN 0.333 nan 8.250 nan 0.000 0.441 817 L N 1.838 123.066 121.223 0.009 0.000 2.046 817 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 817 L C 2.248 179.117 176.870 -0.002 0.000 1.077 817 L CA 2.141 56.980 54.840 -0.001 0.000 0.747 817 L CB -0.687 41.365 42.059 -0.012 0.000 0.896 817 L HN 0.308 nan 8.230 nan 0.000 0.432 818 E N -0.653 119.545 120.200 -0.002 0.000 2.077 818 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 818 E C 2.062 178.659 176.600 -0.005 0.000 0.989 818 E CA 2.129 58.526 56.400 -0.006 0.000 0.800 818 E CB -0.352 29.343 29.700 -0.008 0.000 0.746 818 E HN 0.460 nan 8.360 nan 0.000 0.452 819 V N -0.687 119.225 119.914 -0.003 0.000 2.453 819 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 819 V C 1.769 177.871 176.094 0.014 0.000 1.048 819 V CA 1.833 64.127 62.300 -0.011 0.000 1.049 819 V CB -0.777 31.025 31.823 -0.036 0.000 0.672 819 V HN 0.133 nan 8.190 nan 0.000 0.457 820 N N 0.560 119.286 118.700 0.044 0.000 2.309 820 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 820 N C 1.847 177.377 175.510 0.033 0.000 1.018 820 N CA 1.392 54.484 53.050 0.070 0.000 0.876 820 N CB -0.299 38.234 38.487 0.077 0.000 0.972 820 N HN 0.585 nan 8.380 nan 0.000 0.434 821 E N 0.628 120.835 120.200 0.011 0.000 2.107 821 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 821 E C 1.930 178.531 176.600 0.002 0.000 0.982 821 E CA 0.350 56.750 56.400 -0.001 0.000 0.809 821 E CB -0.026 29.667 29.700 -0.011 0.000 0.756 821 E HN 0.382 nan 8.360 nan 0.000 0.459 822 R N 0.725 121.226 120.500 0.001 0.000 2.092 822 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 822 R C 2.388 178.690 176.300 0.003 0.000 1.119 822 R CA 0.812 56.910 56.100 -0.002 0.000 0.970 822 R CB -0.154 30.140 30.300 -0.010 0.000 0.864 822 R HN 0.103 nan 8.270 nan 0.000 0.440 823 I N 0.870 121.449 120.570 0.016 0.000 2.202 823 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 823 I C 2.192 178.325 176.117 0.026 0.000 1.091 823 I CA 1.153 62.471 61.300 0.030 0.000 1.368 823 I CB -0.195 37.850 38.000 0.075 0.000 1.058 823 I HN 0.222 nan 8.210 nan 0.000 0.410 824 L N 0.321 121.559 121.223 0.025 0.000 2.079 824 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 824 L C 2.300 179.175 176.870 0.007 0.000 1.081 824 L CA 1.231 56.080 54.840 0.015 0.000 0.752 824 L CB -0.746 41.318 42.059 0.008 0.000 0.896 824 L HN 0.361 nan 8.230 nan 0.000 0.433 825 N N -0.755 117.947 118.700 0.004 0.000 2.216 825 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 825 N C 2.104 177.614 175.510 0.000 0.000 1.017 825 N CA 1.453 54.503 53.050 0.000 0.000 0.861 825 N CB 0.098 38.584 38.487 -0.002 0.000 0.986 825 N HN 0.180 nan 8.380 nan 0.000 0.428 826 S N -0.027 115.673 115.700 0.001 0.000 2.383 826 S HA -0.066 4.403 4.470 -0.000 0.000 0.227 826 S C 2.331 176.931 174.600 -0.001 0.000 1.026 826 S CA 0.800 58.999 58.200 -0.002 0.000 0.981 826 S CB -0.345 62.853 63.200 -0.004 0.000 0.818 826 S HN 0.407 nan 8.310 nan 0.000 0.472 827 C N 1.159 120.461 119.300 0.003 0.000 2.425 827 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 827 C C 2.864 177.856 174.990 0.003 0.000 1.280 827 C CA 1.400 60.420 59.018 0.004 0.000 1.744 827 C CB -1.701 26.045 27.740 0.010 0.000 1.989 827 C HN 0.659 nan 8.230 nan 0.000 0.491 828 T N 0.650 115.206 114.554 0.003 0.000 2.746 828 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 828 T C 1.298 175.999 174.700 0.002 0.000 1.039 828 T CA 1.666 63.767 62.100 0.003 0.000 1.142 828 T CB -0.388 68.481 68.868 0.002 0.000 0.866 828 T HN 0.501 nan 8.240 nan 0.000 0.444 829 D N 0.732 121.132 120.400 0.000 0.000 2.144 829 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 829 D C 1.101 177.401 176.300 0.000 0.000 0.984 829 D CA 0.322 54.322 54.000 -0.000 0.000 0.834 829 D CB -0.575 40.224 40.800 -0.001 0.000 0.955 829 D HN 0.244 nan 8.370 nan 0.000 0.465 833 A N 1.534 124.355 122.820 0.002 0.000 1.968 833 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 833 A C 1.943 179.529 177.584 0.005 0.000 1.169 833 A CA 1.073 53.112 52.037 0.003 0.000 0.638 833 A CB -0.452 18.550 19.000 0.004 0.000 0.812 833 A HN 0.203 nan 8.150 nan 0.000 0.446 834 I N -1.126 119.447 120.570 0.005 0.000 2.353 834 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 834 I C 2.656 178.775 176.117 0.003 0.000 1.119 834 I CA 1.306 62.609 61.300 0.006 0.000 1.417 834 I CB -0.299 37.706 38.000 0.007 0.000 1.078 834 I HN 0.386 nan 8.210 nan 0.000 0.421 835 R N 1.100 121.601 120.500 0.002 0.000 2.083 835 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 835 R C 2.366 178.666 176.300 -0.000 0.000 1.137 835 R CA 1.738 57.839 56.100 0.000 0.000 0.951 835 R CB -0.316 29.984 30.300 0.000 0.000 0.851 835 R HN 0.206 nan 8.270 nan 0.000 0.434 836 L N 1.061 122.284 121.223 0.000 0.000 2.046 836 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 836 L C 2.151 179.023 176.870 0.003 0.000 1.077 836 L CA 1.506 56.345 54.840 -0.001 0.000 0.747 836 L CB -0.549 41.509 42.059 -0.002 0.000 0.896 836 L HN 0.361 nan 8.230 nan 0.000 0.432 837 L N -1.632 119.594 121.223 0.005 0.000 2.012 837 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 837 L C 2.278 179.152 176.870 0.008 0.000 1.073 837 L CA 1.573 56.419 54.840 0.009 0.000 0.748 837 L CB -0.247 41.818 42.059 0.011 0.000 0.891 837 L HN 0.108 nan 8.230 nan 0.000 0.431 838 V N -0.493 119.423 119.914 0.002 0.000 2.358 838 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 838 V C 2.527 178.621 176.094 -0.001 0.000 1.047 838 V CA 2.228 64.525 62.300 -0.004 0.000 1.035 838 V CB -0.772 31.044 31.823 -0.012 0.000 0.658 838 V HN 0.537 nan 8.190 nan 0.000 0.452 839 T N -0.322 114.232 114.554 0.001 0.000 2.708 839 T HA -0.194 4.155 4.350 -0.000 0.000 0.266 839 T C 1.973 176.680 174.700 0.011 0.000 1.037 839 T CA 2.156 64.258 62.100 0.003 0.000 1.146 839 T CB -0.377 68.491 68.868 0.000 0.000 0.865 839 T HN 0.548 nan 8.240 nan 0.000 0.435 840 T N 1.374 115.936 114.554 0.013 0.000 2.788 840 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 840 T C 2.302 177.026 174.700 0.039 0.000 1.044 840 T CA 1.423 63.537 62.100 0.024 0.000 1.139 840 T CB -0.430 68.451 68.868 0.022 0.000 0.867 840 T HN 0.394 nan 8.240 nan 0.000 0.454 841 S N 0.640 116.360 115.700 0.033 0.000 2.368 841 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 841 S C 2.207 176.835 174.600 0.047 0.000 1.030 841 S CA 1.858 60.083 58.200 0.041 0.000 0.999 841 S CB -0.784 62.429 63.200 0.020 0.000 0.844 841 S HN 0.521 nan 8.310 nan 0.000 0.459 842 T N 1.439 116.011 114.554 0.030 0.000 2.720 842 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 842 T C 2.100 176.835 174.700 0.058 0.000 1.037 842 T CA 1.638 63.758 62.100 0.035 0.000 1.144 842 T CB -0.559 68.319 68.868 0.016 0.000 0.864 842 T HN 0.418 nan 8.240 nan 0.000 0.444 843 S N 1.108 116.839 115.700 0.051 0.000 2.368 843 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 843 S C 1.921 176.566 174.600 0.076 0.000 1.030 843 S CA 0.678 58.911 58.200 0.055 0.000 0.999 843 S CB -0.433 62.794 63.200 0.045 0.000 0.844 843 S HN 0.287 nan 8.310 nan 0.000 0.459 844 L N 1.843 123.121 121.223 0.091 0.000 2.017 844 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 844 L C 2.215 179.178 176.870 0.155 0.000 1.073 844 L CA 1.773 56.681 54.840 0.114 0.000 0.745 844 L CB -0.820 41.312 42.059 0.121 0.000 0.894 844 L HN 0.257 nan 8.230 nan 0.000 0.432 845 Q N -0.473 119.441 119.800 0.190 0.000 2.030 845 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 845 Q C 2.254 178.395 176.000 0.234 0.000 0.986 845 Q CA 2.255 58.242 55.803 0.306 0.000 0.843 845 Q CB -0.195 28.673 28.738 0.216 0.000 0.904 845 Q HN 0.504 nan 8.270 nan 0.000 0.420 846 K N 0.330 120.815 120.400 0.141 0.000 2.057 846 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 846 K C 2.141 178.739 176.600 -0.003 0.000 1.049 846 K CA 1.086 57.416 56.287 0.072 0.000 0.931 846 K CB -0.080 32.459 32.500 0.064 0.000 0.714 846 K HN 0.145 nan 8.250 nan 0.000 0.440 847 E N 1.529 121.739 120.200 0.018 0.000 2.077 847 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 847 E C 1.919 178.477 176.600 -0.071 0.000 0.989 847 E CA 1.227 57.618 56.400 -0.015 0.000 0.800 847 E CB -0.112 29.603 29.700 0.024 0.000 0.746 847 E HN 0.293 nan 8.360 nan 0.000 0.452 848 I N 0.314 120.857 120.570 -0.046 0.000 2.163 848 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 848 I C 2.554 178.430 176.117 -0.403 0.000 1.085 848 I CA 0.910 62.132 61.300 -0.130 0.000 1.347 848 I CB -0.237 37.744 38.000 -0.031 0.000 1.044 848 I HN -0.011 nan 8.210 nan 0.000 0.408 849 V N 0.352 119.978 119.914 -0.479 0.000 2.295 849 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 849 V C 2.487 178.132 176.094 -0.748 0.000 1.049 849 V CA 1.683 63.368 62.300 -1.024 0.000 1.024 849 V CB -0.620 30.812 31.823 -0.652 0.000 0.648 849 V HN 0.380 nan 8.190 nan 0.000 0.447 850 E N 0.770 120.749 120.200 -0.369 0.000 2.110 850 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 850 E C 2.480 178.953 176.600 -0.210 0.000 0.988 850 E CA 1.717 57.977 56.400 -0.233 0.000 0.804 850 E CB -0.381 29.243 29.700 -0.126 0.000 0.745 850 E HN 0.756 nan 8.360 nan 0.000 0.458 851 S N -1.187 114.388 115.700 -0.209 0.000 2.528 851 S HA 0.092 4.562 4.470 -0.000 0.000 0.219 851 S C 1.799 176.312 174.600 -0.145 0.000 0.985 851 S CA 0.639 58.754 58.200 -0.142 0.000 0.914 851 S CB 0.384 63.526 63.200 -0.096 0.000 0.776 851 S HN 0.190 nan 8.310 nan 0.000 0.526 852 G N 2.032 110.675 108.800 -0.262 0.000 2.939 852 G HA2 0.111 4.071 3.960 -0.000 0.000 0.216 852 G HA3 0.111 4.071 3.960 -0.000 0.000 0.216 852 G C 1.512 176.428 174.900 0.026 0.000 1.125 852 G CA -0.070 44.973 45.100 -0.094 0.000 0.766 852 G HN 0.608 nan 8.290 nan 0.000 0.541 853 R N 0.280 120.672 120.500 -0.181 0.000 2.193 853 R HA 0.294 4.634 4.340 -0.000 0.000 0.213 853 R C 1.828 178.163 176.300 0.057 0.000 1.055 853 R CA 0.950 57.090 56.100 0.066 0.000 0.995 853 R CB -0.545 29.717 30.300 -0.064 0.000 0.893 853 R HN 0.299 nan 8.270 nan 0.000 0.459 854 G N 1.174 109.973 108.800 -0.001 0.000 2.634 854 G HA2 -0.492 3.468 3.960 -0.000 0.000 0.318 854 G HA3 -0.492 3.468 3.960 -0.000 0.000 0.318 854 G C 1.011 175.915 174.900 0.007 0.000 1.207 854 G CA 1.128 46.230 45.100 0.004 0.000 0.987 854 G HN 0.616 nan 8.290 nan 0.000 0.547 855 A N 0.694 123.525 122.820 0.018 0.000 2.218 855 A HA 0.720 5.040 4.320 -0.000 0.000 0.209 855 A C 1.569 179.170 177.584 0.028 0.000 1.168 855 A CA 1.762 53.809 52.037 0.017 0.000 0.804 855 A CB -0.534 18.474 19.000 0.015 0.000 0.834 855 A HN 2.223 nan 8.150 nan 0.000 0.482 856 A N 0.173 123.020 122.820 0.044 0.000 2.287 856 A HA 0.554 4.874 4.320 -0.000 0.000 0.273 856 A C 0.873 178.493 177.584 0.061 0.000 1.091 856 A CA 0.306 52.380 52.037 0.061 0.000 0.817 856 A CB -0.119 18.937 19.000 0.093 0.000 1.069 856 A HN 0.627 nan 8.150 nan 0.000 0.492 857 T N -0.946 113.651 114.554 0.071 0.000 2.816 857 T HA 0.256 4.605 4.350 -0.000 0.000 0.282 857 T C 0.893 175.656 174.700 0.105 0.000 0.993 857 T CA -0.002 62.142 62.100 0.073 0.000 0.994 857 T CB 0.549 69.463 68.868 0.077 0.000 1.025 857 T HN 0.639 nan 8.240 nan 0.000 0.529 858 Q N -0.158 119.704 119.800 0.103 0.000 2.050 858 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 858 Q C 2.482 178.662 176.000 0.300 0.000 0.980 858 Q CA 1.818 57.704 55.803 0.138 0.000 0.840 858 Q CB -0.271 28.583 28.738 0.194 0.000 0.898 858 Q HN 0.885 nan 8.270 nan 0.000 0.424 859 Q N 1.161 121.122 119.800 0.268 0.000 2.077 859 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 859 Q C 1.688 177.830 176.000 0.237 0.000 0.989 859 Q CA 1.761 57.721 55.803 0.262 0.000 0.853 859 Q CB 0.028 28.855 28.738 0.148 0.000 0.907 859 Q HN 0.416 nan 8.270 nan 0.000 0.418 860 E N -0.441 119.863 120.200 0.174 0.000 2.077 860 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 860 E C 1.758 178.441 176.600 0.138 0.000 0.989 860 E CA 1.177 57.655 56.400 0.131 0.000 0.800 860 E CB -0.252 29.508 29.700 0.099 0.000 0.746 860 E HN 0.412 nan 8.360 nan 0.000 0.452 861 F N 0.359 120.320 119.950 0.018 0.000 2.102 861 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 861 F C 1.885 177.700 175.800 0.025 0.000 1.105 861 F CA 1.440 59.414 58.000 -0.042 0.000 1.239 861 F CB -0.176 38.729 39.000 -0.158 0.000 0.991 861 F HN -0.008 nan 8.300 nan 0.000 0.474 862 Y N 0.269 120.767 120.300 0.331 0.000 2.181 862 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 862 Y C 2.594 178.551 175.900 0.094 0.000 1.146 862 Y CA 1.198 59.453 58.100 0.258 0.000 1.164 862 Y CB -1.333 37.260 38.460 0.221 0.000 0.982 862 Y HN 0.157 nan 8.280 nan 0.000 0.515 863 A N 0.027 122.980 122.820 0.221 0.000 1.933 863 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 863 A C 2.025 179.632 177.584 0.038 0.000 1.175 863 A CA 1.627 53.730 52.037 0.110 0.000 0.628 863 A CB -0.435 18.617 19.000 0.088 0.000 0.814 863 A HN 0.405 nan 8.150 nan 0.000 0.444 864 K N -0.365 120.017 120.400 -0.030 0.000 2.444 864 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 864 K C -0.146 176.367 176.600 -0.145 0.000 1.024 864 K CA 0.170 56.401 56.287 -0.094 0.000 1.077 864 K CB 0.173 32.595 32.500 -0.131 0.000 0.833 864 K HN 0.332 nan 8.250 nan 0.000 0.517 865 N N 0.620 119.246 118.700 -0.123 0.000 2.553 865 N HA 0.005 4.744 4.740 -0.000 0.000 0.298 865 N C 0.652 176.252 175.510 0.150 0.000 1.596 865 N CA 0.083 53.095 53.050 -0.063 0.000 0.910 865 N CB 1.255 39.599 38.487 -0.239 0.000 1.336 865 N HN 0.063 nan 8.380 nan 0.000 0.497 866 S N 1.073 116.830 115.700 0.095 0.000 2.372 866 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 866 S C 1.922 176.587 174.600 0.109 0.000 1.044 866 S CA 1.004 59.267 58.200 0.104 0.000 1.050 866 S CB -0.051 63.182 63.200 0.055 0.000 0.901 866 S HN 0.224 nan 8.310 nan 0.000 0.447 867 R N 0.432 120.995 120.500 0.106 0.000 2.083 867 R HA -0.009 4.330 4.340 -0.000 0.000 0.237 867 R C 1.825 178.221 176.300 0.159 0.000 1.137 867 R CA 1.506 57.668 56.100 0.103 0.000 0.951 867 R CB -1.346 29.008 30.300 0.089 0.000 0.851 867 R HN 0.711 nan 8.270 nan 0.000 0.434 868 W N 1.394 122.705 121.300 0.017 0.000 2.379 868 W HA -0.115 4.544 4.660 -0.000 0.000 0.307 868 W C 1.690 178.253 176.519 0.073 0.000 1.200 868 W CA 1.859 59.229 57.345 0.042 0.000 1.297 868 W CB -0.619 28.870 29.460 0.048 0.000 1.140 868 W HN 0.002 nan 8.180 nan 0.000 0.507 869 T N 0.768 115.393 114.554 0.118 0.000 2.746 869 T HA -0.230 4.119 4.350 -0.000 0.000 0.267 869 T C 1.419 176.022 174.700 -0.162 0.000 1.039 869 T CA 2.000 64.042 62.100 -0.098 0.000 1.142 869 T CB -0.367 68.590 68.868 0.148 0.000 0.866 869 T HN 0.288 nan 8.240 nan 0.000 0.444 870 E N 0.480 120.639 120.200 -0.068 0.000 2.150 870 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 870 E C 2.523 179.061 176.600 -0.104 0.000 0.985 870 E CA 0.753 57.106 56.400 -0.078 0.000 0.814 870 E CB -0.308 29.373 29.700 -0.031 0.000 0.752 870 E HN 0.543 nan 8.360 nan 0.000 0.466 871 G N 0.997 109.736 108.800 -0.102 0.000 2.422 871 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 871 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 871 G C 1.542 176.340 174.900 -0.169 0.000 1.140 871 G CA 0.307 45.347 45.100 -0.101 0.000 0.775 871 G HN 0.085 nan 8.290 nan 0.000 0.545 872 L N -0.065 120.988 121.223 -0.284 0.000 2.072 872 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 872 L C 2.788 179.520 176.870 -0.229 0.000 1.079 872 L CA 0.539 55.195 54.840 -0.306 0.000 0.752 872 L CB -0.289 41.483 42.059 -0.478 0.000 0.906 872 L HN 0.172 nan 8.230 nan 0.000 0.436 873 I N -0.982 119.456 120.570 -0.220 0.000 2.202 873 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 873 I C 2.852 178.853 176.117 -0.194 0.000 1.091 873 I CA 1.328 62.508 61.300 -0.200 0.000 1.368 873 I CB -0.250 37.642 38.000 -0.180 0.000 1.058 873 I HN 0.217 nan 8.210 nan 0.000 0.410 874 S N 0.665 116.268 115.700 -0.163 0.000 2.348 874 S HA -0.182 4.287 4.470 -0.000 0.000 0.221 874 S C 2.205 176.715 174.600 -0.149 0.000 1.033 874 S CA 1.544 59.655 58.200 -0.148 0.000 1.010 874 S CB -0.227 62.917 63.200 -0.093 0.000 0.891 874 S HN 0.456 nan 8.310 nan 0.000 0.442 875 A N 0.242 122.988 122.820 -0.124 0.000 1.969 875 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 875 A C 2.396 179.908 177.584 -0.120 0.000 1.169 875 A CA 1.935 53.913 52.037 -0.098 0.000 0.635 875 A CB -1.201 17.755 19.000 -0.074 0.000 0.810 875 A HN 0.595 nan 8.150 nan 0.000 0.445 876 S N -0.529 115.080 115.700 -0.151 0.000 2.368 876 S HA -0.173 4.296 4.470 -0.000 0.000 0.224 876 S C 2.145 176.617 174.600 -0.213 0.000 1.029 876 S CA 1.940 60.047 58.200 -0.156 0.000 0.988 876 S CB -0.255 62.849 63.200 -0.160 0.000 0.838 876 S HN 0.460 nan 8.310 nan 0.000 0.462 877 K N 1.687 121.904 120.400 -0.305 0.000 2.097 877 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 877 K C 1.946 178.206 176.600 -0.566 0.000 1.049 877 K CA 1.578 57.545 56.287 -0.533 0.000 0.933 877 K CB -0.952 31.156 32.500 -0.654 0.000 0.717 877 K HN 0.348 nan 8.250 nan 0.000 0.442 878 A N -0.157 122.482 122.820 -0.302 0.000 1.930 878 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 878 A C 2.296 179.878 177.584 -0.003 0.000 1.175 878 A CA 1.610 53.600 52.037 -0.078 0.000 0.627 878 A CB -0.609 18.384 19.000 -0.011 0.000 0.815 878 A HN 0.113 nan 8.150 nan 0.000 0.443 879 V N -0.083 119.802 119.914 -0.049 0.000 2.343 879 V HA -0.170 3.949 4.120 -0.000 0.000 0.247 879 V C 2.794 178.893 176.094 0.008 0.000 1.051 879 V CA 1.906 64.200 62.300 -0.010 0.000 1.036 879 V CB -1.345 30.461 31.823 -0.029 0.000 0.654 879 V HN 0.604 nan 8.190 nan 0.000 0.451 880 G N -1.127 107.646 108.800 -0.045 0.000 2.421 880 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 880 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 880 G C 1.290 176.278 174.900 0.148 0.000 1.171 880 G CA 0.713 45.810 45.100 -0.006 0.000 0.775 880 G HN 0.496 nan 8.290 nan 0.000 0.543 881 W N 1.326 122.620 121.300 -0.011 0.000 2.363 881 W HA 0.070 4.730 4.660 -0.000 0.000 0.296 881 W C 2.676 179.192 176.519 -0.006 0.000 1.212 881 W CA 0.561 57.901 57.345 -0.009 0.000 1.260 881 W CB -1.167 28.288 29.460 -0.009 0.000 1.131 881 W HN 0.244 nan 8.180 nan 0.000 0.530 882 G N 0.282 109.217 108.800 0.224 0.000 2.418 882 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.217 882 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.217 882 G C 1.793 176.746 174.900 0.088 0.000 1.158 882 G CA 1.839 47.015 45.100 0.127 0.000 0.771 882 G HN 0.248 nan 8.290 nan 0.000 0.545 883 A N 0.295 123.164 122.820 0.082 0.000 1.877 883 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 883 A C 2.535 180.153 177.584 0.057 0.000 1.186 883 A CA 2.501 54.572 52.037 0.057 0.000 0.620 883 A CB -1.025 18.003 19.000 0.047 0.000 0.822 883 A HN 0.293 nan 8.150 nan 0.000 0.443 884 T N -0.062 114.541 114.554 0.081 0.000 2.746 884 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 884 T C 2.085 176.805 174.700 0.033 0.000 1.039 884 T CA 1.703 63.840 62.100 0.062 0.000 1.142 884 T CB -0.259 68.662 68.868 0.089 0.000 0.866 884 T HN 0.595 nan 8.240 nan 0.000 0.444 885 Q N 0.225 120.048 119.800 0.038 0.000 2.020 885 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 885 Q C 2.408 178.415 176.000 0.012 0.000 0.982 885 Q CA 1.227 57.038 55.803 0.013 0.000 0.838 885 Q CB -0.375 28.377 28.738 0.023 0.000 0.899 885 Q HN 0.429 nan 8.270 nan 0.000 0.423 886 L N 0.280 121.517 121.223 0.023 0.000 2.083 886 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 886 L C 2.181 179.058 176.870 0.012 0.000 1.083 886 L CA 0.833 55.683 54.840 0.016 0.000 0.752 886 L CB -0.109 41.961 42.059 0.019 0.000 0.899 886 L HN 0.051 nan 8.230 nan 0.000 0.433 887 V N 0.014 119.937 119.914 0.015 0.000 2.343 887 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 887 V C 2.516 178.614 176.094 0.007 0.000 1.051 887 V CA 2.045 64.353 62.300 0.013 0.000 1.036 887 V CB -0.536 31.297 31.823 0.017 0.000 0.654 887 V HN 0.550 nan 8.190 nan 0.000 0.451 888 E N 0.810 121.010 120.200 -0.000 0.000 2.077 888 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 888 E C 2.116 178.707 176.600 -0.016 0.000 0.989 888 E CA 1.705 58.098 56.400 -0.012 0.000 0.800 888 E CB -0.502 29.182 29.700 -0.026 0.000 0.746 888 E HN 0.497 nan 8.360 nan 0.000 0.452 889 A N 0.846 123.657 122.820 -0.015 0.000 1.902 889 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 889 A C 2.463 180.031 177.584 -0.027 0.000 1.181 889 A CA 2.192 54.216 52.037 -0.022 0.000 0.623 889 A CB -1.100 17.893 19.000 -0.012 0.000 0.818 889 A HN 0.411 nan 8.150 nan 0.000 0.443 890 A N -0.104 122.710 122.820 -0.009 0.000 1.902 890 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 890 A C 1.808 179.390 177.584 -0.004 0.000 1.181 890 A CA 2.103 54.137 52.037 -0.005 0.000 0.623 890 A CB -0.789 18.218 19.000 0.011 0.000 0.818 890 A HN 0.626 nan 8.150 nan 0.000 0.443 891 D N -0.673 119.736 120.400 0.015 0.000 2.092 891 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 891 D C 1.911 178.276 176.300 0.108 0.000 0.994 891 D CA 1.567 55.600 54.000 0.055 0.000 0.828 891 D CB 0.050 40.885 40.800 0.059 0.000 0.963 891 D HN 0.129 nan 8.370 nan 0.000 0.450 892 K N 0.223 120.656 120.400 0.056 0.000 2.103 892 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 892 K C 2.140 178.742 176.600 0.003 0.000 1.048 892 K CA 0.477 56.796 56.287 0.055 0.000 0.930 892 K CB -0.915 31.564 32.500 -0.035 0.000 0.716 892 K HN 0.219 nan 8.250 nan 0.000 0.444 893 V N 0.553 120.404 119.914 -0.105 0.000 2.535 893 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 893 V C 2.137 178.106 176.094 -0.209 0.000 1.045 893 V CA 0.968 63.105 62.300 -0.272 0.000 1.058 893 V CB 0.154 31.650 31.823 -0.544 0.000 0.689 893 V HN -0.034 nan 8.190 nan 0.000 0.461 894 V N 0.007 119.859 119.914 -0.102 0.000 2.379 894 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 894 V C 2.049 178.099 176.094 -0.073 0.000 1.044 894 V CA 2.026 64.295 62.300 -0.051 0.000 1.036 894 V CB -0.296 31.519 31.823 -0.014 0.000 0.664 894 V HN 0.469 nan 8.190 nan 0.000 0.453 895 L N -2.039 119.126 121.223 -0.098 0.000 2.664 895 L HA 0.285 4.625 4.340 -0.000 0.000 0.233 895 L C 1.327 177.869 176.870 -0.547 0.000 1.113 895 L CA 0.131 54.807 54.840 -0.274 0.000 0.896 895 L CB -0.103 41.782 42.059 -0.290 0.000 1.163 895 L HN 0.425 nan 8.230 nan 0.000 0.497 896 H N -0.913 118.126 119.070 -0.050 0.000 4.258 896 H HA 0.279 4.835 4.556 -0.000 0.000 0.430 896 H C 0.317 175.609 175.328 -0.060 0.000 1.305 896 H CA 0.434 56.454 56.048 -0.046 0.000 0.912 896 H CB 0.643 30.379 29.762 -0.043 0.000 0.937 896 H HN -0.146 nan 8.280 nan 0.000 0.783 897 T N -0.905 113.711 114.554 0.103 0.000 3.266 897 T HA 0.359 4.709 4.350 -0.000 0.000 0.278 897 T C 0.762 175.444 174.700 -0.030 0.000 1.010 897 T CA -0.227 61.880 62.100 0.012 0.000 0.909 897 T CB -0.325 68.554 68.868 0.018 0.000 1.122 897 T HN 0.597 nan 8.240 nan 0.000 0.536 898 G N 1.080 109.847 108.800 -0.055 0.000 2.651 898 G HA2 0.461 4.421 3.960 -0.000 0.000 0.260 898 G HA3 0.461 4.421 3.960 -0.000 0.000 0.260 898 G C -0.498 174.312 174.900 -0.150 0.000 1.216 898 G CA -0.884 44.163 45.100 -0.089 0.000 0.913 898 G HN 0.426 nan 8.290 nan 0.000 0.535 899 K N -0.465 119.868 120.400 -0.112 0.000 2.143 899 K HA 0.203 4.523 4.320 -0.000 0.000 0.272 899 K C 0.222 176.753 176.600 -0.116 0.000 1.001 899 K CA -0.503 55.730 56.287 -0.090 0.000 0.915 899 K CB 1.470 33.964 32.500 -0.010 0.000 1.047 899 K HN 0.504 nan 8.250 nan 0.000 0.458 900 Y N 1.475 121.781 120.300 0.011 0.000 2.352 900 Y HA -0.178 4.371 4.550 -0.001 0.000 0.292 900 Y C 1.691 177.597 175.900 0.010 0.000 1.136 900 Y CA 1.240 59.345 58.100 0.008 0.000 1.227 900 Y CB 0.042 38.506 38.460 0.006 0.000 0.991 900 Y HN 0.702 nan 8.280 nan 0.000 0.545 901 E N -0.202 120.086 120.200 0.146 0.000 2.153 901 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 901 E C 2.016 178.659 176.600 0.072 0.000 0.988 901 E CA 1.310 57.770 56.400 0.100 0.000 0.811 901 E CB -0.082 29.663 29.700 0.075 0.000 0.746 901 E HN 0.314 nan 8.360 nan 0.000 0.466 902 E N 0.112 120.338 120.200 0.043 0.000 2.107 902 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 902 E C 1.713 178.329 176.600 0.027 0.000 0.982 902 E CA 0.435 56.850 56.400 0.024 0.000 0.809 902 E CB -0.137 29.560 29.700 -0.004 0.000 0.756 902 E HN 0.206 nan 8.360 nan 0.000 0.459 903 L N 0.134 121.376 121.223 0.031 0.000 2.093 903 L HA 0.018 4.357 4.340 -0.000 0.000 0.208 903 L C 2.011 178.896 176.870 0.025 0.000 1.085 903 L CA 1.448 56.307 54.840 0.031 0.000 0.755 903 L CB -0.319 41.773 42.059 0.055 0.000 0.904 903 L HN 0.227 nan 8.230 nan 0.000 0.435 904 I N -1.769 118.828 120.570 0.044 0.000 2.252 904 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 904 I C 2.238 178.374 176.117 0.033 0.000 1.102 904 I CA 0.923 62.226 61.300 0.004 0.000 1.385 904 I CB -0.208 37.829 38.000 0.061 0.000 1.064 904 I HN 0.052 nan 8.210 nan 0.000 0.414 905 V N -0.090 119.885 119.914 0.101 0.000 2.358 905 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 905 V C 2.494 178.649 176.094 0.101 0.000 1.047 905 V CA 1.619 64.007 62.300 0.147 0.000 1.035 905 V CB -0.534 31.348 31.823 0.097 0.000 0.658 905 V HN 0.557 nan 8.190 nan 0.000 0.452 906 C N -0.165 119.166 119.300 0.051 0.000 2.422 906 C HA -0.110 4.349 4.460 -0.000 0.000 0.279 906 C C 3.088 178.092 174.990 0.023 0.000 1.305 906 C CA 1.358 60.398 59.018 0.038 0.000 1.757 906 C CB -1.050 26.704 27.740 0.023 0.000 1.962 906 C HN 0.604 nan 8.230 nan 0.000 0.499 907 S N -0.620 115.065 115.700 -0.026 0.000 2.387 907 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 907 S C 1.661 176.219 174.600 -0.069 0.000 1.026 907 S CA 0.977 59.133 58.200 -0.074 0.000 0.972 907 S CB -0.419 62.693 63.200 -0.147 0.000 0.814 907 S HN 0.674 nan 8.310 nan 0.000 0.477 908 H N 1.583 120.669 119.070 0.026 0.000 2.357 908 H HA 0.057 4.612 4.556 -0.000 0.000 0.301 908 H C 2.111 177.454 175.328 0.025 0.000 1.082 908 H CA 1.224 57.286 56.048 0.023 0.000 1.342 908 H CB -0.226 29.549 29.762 0.022 0.000 1.389 908 H HN 0.535 nan 8.280 nan 0.000 0.511 909 E N 0.282 120.575 120.200 0.154 0.000 2.106 909 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 909 E C 2.271 178.917 176.600 0.077 0.000 0.984 909 E CA 0.430 56.891 56.400 0.101 0.000 0.806 909 E CB 0.021 29.772 29.700 0.084 0.000 0.750 909 E HN 0.362 nan 8.360 nan 0.000 0.458 910 I N 0.708 121.315 120.570 0.063 0.000 2.353 910 I HA -0.194 3.975 4.170 -0.000 0.000 0.248 910 I C 2.262 178.406 176.117 0.044 0.000 1.119 910 I CA 0.713 62.043 61.300 0.050 0.000 1.417 910 I CB 0.013 38.036 38.000 0.038 0.000 1.078 910 I HN 0.006 nan 8.210 nan 0.000 0.421 911 A N 0.535 123.384 122.820 0.049 0.000 1.969 911 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 911 A C 2.421 180.035 177.584 0.050 0.000 1.169 911 A CA 1.490 53.555 52.037 0.047 0.000 0.635 911 A CB -0.753 18.280 19.000 0.055 0.000 0.810 911 A HN 0.528 nan 8.150 nan 0.000 0.445 912 A N -0.648 122.209 122.820 0.061 0.000 1.898 912 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 912 A C 2.428 180.035 177.584 0.040 0.000 1.181 912 A CA 1.891 53.958 52.037 0.051 0.000 0.620 912 A CB -0.799 18.234 19.000 0.055 0.000 0.819 912 A HN 0.422 nan 8.150 nan 0.000 0.442 913 S N -0.161 115.564 115.700 0.042 0.000 2.368 913 S HA -0.163 4.306 4.470 -0.000 0.000 0.225 913 S C 2.246 176.856 174.600 0.018 0.000 1.030 913 S CA 2.046 60.265 58.200 0.031 0.000 0.999 913 S CB -0.623 62.600 63.200 0.038 0.000 0.844 913 S HN 0.900 nan 8.310 nan 0.000 0.459 914 T N 0.648 115.214 114.554 0.021 0.000 2.904 914 T HA 0.119 4.469 4.350 -0.000 0.000 0.267 914 T C 1.889 176.599 174.700 0.018 0.000 1.059 914 T CA 1.004 63.113 62.100 0.014 0.000 1.137 914 T CB -0.471 68.406 68.868 0.016 0.000 0.879 914 T HN 0.321 nan 8.240 nan 0.000 0.467 915 A N 1.284 124.118 122.820 0.024 0.000 1.969 915 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 915 A C 2.407 180.006 177.584 0.024 0.000 1.169 915 A CA 1.744 53.796 52.037 0.026 0.000 0.635 915 A CB -0.818 18.199 19.000 0.030 0.000 0.810 915 A HN 0.507 nan 8.150 nan 0.000 0.445 916 Q N -0.561 119.251 119.800 0.019 0.000 2.172 916 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 916 Q C 1.773 177.777 176.000 0.005 0.000 0.964 916 Q CA 1.460 57.271 55.803 0.014 0.000 0.855 916 Q CB -0.480 28.264 28.738 0.011 0.000 0.918 916 Q HN 0.515 nan 8.270 nan 0.000 0.444 917 L N -0.699 120.523 121.223 -0.003 0.000 2.093 917 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 917 L C 1.945 178.819 176.870 0.007 0.000 1.085 917 L CA 1.374 56.204 54.840 -0.016 0.000 0.755 917 L CB -0.669 41.376 42.059 -0.025 0.000 0.904 917 L HN 0.102 nan 8.230 nan 0.000 0.435 918 V N 0.221 120.147 119.914 0.021 0.000 2.295 918 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 918 V C 2.827 178.953 176.094 0.055 0.000 1.049 918 V CA 1.638 63.961 62.300 0.039 0.000 1.024 918 V CB -1.290 30.554 31.823 0.036 0.000 0.648 918 V HN 0.610 nan 8.190 nan 0.000 0.447 919 A N 0.073 122.921 122.820 0.047 0.000 1.865 919 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 919 A C 2.453 180.088 177.584 0.084 0.000 1.191 919 A CA 2.331 54.403 52.037 0.058 0.000 0.623 919 A CB -0.994 18.032 19.000 0.044 0.000 0.826 919 A HN 0.593 nan 8.150 nan 0.000 0.444 920 A N -0.507 122.349 122.820 0.061 0.000 1.917 920 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 920 A C 2.446 180.121 177.584 0.151 0.000 1.182 920 A CA 2.319 54.395 52.037 0.065 0.000 0.633 920 A CB -0.908 18.072 19.000 -0.035 0.000 0.819 920 A HN 0.493 nan 8.150 nan 0.000 0.448 921 S N -0.695 115.084 115.700 0.131 0.000 2.368 921 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 921 S C 1.952 176.745 174.600 0.322 0.000 1.029 921 S CA 1.448 59.790 58.200 0.236 0.000 0.988 921 S CB -0.231 63.051 63.200 0.136 0.000 0.838 921 S HN 0.670 nan 8.310 nan 0.000 0.462 922 K N 1.382 121.900 120.400 0.197 0.000 2.147 922 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 922 K C 1.831 178.513 176.600 0.136 0.000 1.049 922 K CA 0.842 57.214 56.287 0.140 0.000 0.936 922 K CB -0.329 32.223 32.500 0.088 0.000 0.722 922 K HN 0.134 nan 8.250 nan 0.000 0.446 923 V N 1.993 122.025 119.914 0.196 0.000 2.236 923 V HA -0.343 3.777 4.120 -0.000 0.000 0.255 923 V C 1.785 177.878 176.094 -0.000 0.000 1.068 923 V CA 2.146 64.529 62.300 0.138 0.000 1.044 923 V CB -0.344 31.646 31.823 0.280 0.000 0.653 923 V HN 0.370 nan 8.190 nan 0.000 0.448 924 K N -0.093 120.246 120.400 -0.102 0.000 2.437 924 K HA 0.401 4.720 4.320 -0.000 0.000 0.198 924 K C 0.498 177.023 176.600 -0.125 0.000 1.024 924 K CA 0.484 56.607 56.287 -0.273 0.000 1.148 924 K CB 0.044 32.086 32.500 -0.764 0.000 0.860 924 K HN 0.494 nan 8.250 nan 0.000 0.515 925 A N 1.664 124.472 122.820 -0.021 0.000 2.313 925 A HA 0.321 4.641 4.320 -0.000 0.000 0.261 925 A C -0.105 177.451 177.584 -0.047 0.000 1.090 925 A CA -0.308 51.726 52.037 -0.006 0.000 0.807 925 A CB 0.130 19.150 19.000 0.033 0.000 1.055 925 A HN 0.257 nan 8.150 nan 0.000 0.492 926 N N -0.221 118.438 118.700 -0.068 0.000 2.622 926 N HA 0.175 4.915 4.740 -0.000 0.000 0.304 926 N C -0.626 174.633 175.510 -0.418 0.000 1.844 926 N CA 0.212 53.172 53.050 -0.150 0.000 0.886 926 N CB 0.596 39.054 38.487 -0.049 0.000 1.366 926 N HN 0.722 nan 8.380 nan 0.000 0.491 927 K N -0.726 119.492 120.400 -0.304 0.000 2.975 927 K HA -0.287 4.033 4.320 -0.000 0.000 0.257 927 K C -1.121 175.187 176.600 -0.486 0.000 1.005 927 K CA 1.458 57.531 56.287 -0.357 0.000 0.738 927 K CB -1.975 30.308 32.500 -0.362 0.000 1.236 927 K HN 0.319 nan 8.250 nan 0.000 0.483 928 H N -0.337 118.709 119.070 -0.040 0.000 2.977 928 H HA 0.321 4.877 4.556 -0.000 0.000 0.350 928 H C 0.016 175.311 175.328 -0.055 0.000 1.238 928 H CA -0.559 55.450 56.048 -0.065 0.000 1.124 928 H CB 1.449 31.177 29.762 -0.056 0.000 1.866 928 H HN 0.355 nan 8.280 nan 0.000 0.550 929 S N 1.899 117.636 115.700 0.061 0.000 2.527 929 S HA -0.027 4.442 4.470 -0.000 0.000 0.274 929 S C -2.132 172.520 174.600 0.087 0.000 1.349 929 S CA -0.745 57.484 58.200 0.048 0.000 1.011 929 S CB -0.299 62.919 63.200 0.030 0.000 0.837 929 S HN 0.490 nan 8.310 nan 0.000 0.524 930 P HA 0.173 nan 4.420 nan 0.000 0.249 930 P C -0.925 176.550 177.300 0.291 0.000 1.737 930 P CA 0.077 63.299 63.100 0.203 0.000 1.128 930 P CB -1.234 30.544 31.700 0.130 0.000 1.942 931 H N 0.090 119.187 119.070 0.045 0.000 2.939 931 H HA -0.170 4.386 4.556 -0.000 0.000 0.292 931 H C 1.048 176.400 175.328 0.039 0.000 0.839 931 H CA 0.107 56.180 56.048 0.042 0.000 0.924 931 H CB -1.372 28.409 29.762 0.031 0.000 1.553 931 H HN 0.269 nan 8.280 nan 0.000 0.312 932 L N 2.102 123.385 121.223 0.100 0.000 2.217 932 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 932 L C 2.074 178.990 176.870 0.077 0.000 1.107 932 L CA 2.025 56.909 54.840 0.074 0.000 0.783 932 L CB -0.509 41.568 42.059 0.029 0.000 0.919 932 L HN 0.671 nan 8.230 nan 0.000 0.442 933 S N -0.660 115.093 115.700 0.089 0.000 2.383 933 S HA -0.225 4.244 4.470 -0.000 0.000 0.227 933 S C 2.207 176.870 174.600 0.105 0.000 1.026 933 S CA 1.008 59.260 58.200 0.087 0.000 0.981 933 S CB -0.714 62.537 63.200 0.086 0.000 0.818 933 S HN 0.612 nan 8.310 nan 0.000 0.472 934 R N 0.543 121.136 120.500 0.155 0.000 2.081 934 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 934 R C 2.373 178.708 176.300 0.058 0.000 1.131 934 R CA 1.395 57.547 56.100 0.086 0.000 0.960 934 R CB -0.516 29.810 30.300 0.044 0.000 0.856 934 R HN 0.453 nan 8.270 nan 0.000 0.436 935 L N 1.484 122.749 121.223 0.070 0.000 2.046 935 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 935 L C 2.109 179.005 176.870 0.044 0.000 1.077 935 L CA 1.823 56.695 54.840 0.053 0.000 0.747 935 L CB -0.442 41.654 42.059 0.062 0.000 0.896 935 L HN 0.229 nan 8.230 nan 0.000 0.432 936 Q N -0.731 119.098 119.800 0.047 0.000 2.170 936 Q HA -0.211 4.128 4.340 -0.000 0.000 0.203 936 Q C 2.064 178.083 176.000 0.033 0.000 0.976 936 Q CA 1.855 57.681 55.803 0.038 0.000 0.858 936 Q CB -0.071 28.689 28.738 0.036 0.000 0.907 936 Q HN 0.634 nan 8.270 nan 0.000 0.433 937 E N -0.538 119.683 120.200 0.035 0.000 2.152 937 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 937 E C 1.970 178.583 176.600 0.022 0.000 0.983 937 E CA 0.823 57.240 56.400 0.028 0.000 0.818 937 E CB 0.027 29.745 29.700 0.029 0.000 0.758 937 E HN 0.348 nan 8.360 nan 0.000 0.467 938 C N -0.017 119.296 119.300 0.023 0.000 2.440 938 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 938 C C 2.991 177.993 174.990 0.019 0.000 1.295 938 C CA 0.660 59.688 59.018 0.018 0.000 1.738 938 C CB -0.619 27.131 27.740 0.017 0.000 1.987 938 C HN 0.417 nan 8.230 nan 0.000 0.492 939 S N -0.032 115.682 115.700 0.023 0.000 2.368 939 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 939 S C 2.117 176.730 174.600 0.022 0.000 1.029 939 S CA 1.151 59.365 58.200 0.023 0.000 0.988 939 S CB -0.206 63.010 63.200 0.027 0.000 0.838 939 S HN 0.581 nan 8.310 nan 0.000 0.462 940 R N -0.008 120.506 120.500 0.022 0.000 2.081 940 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 940 R C 2.393 178.703 176.300 0.018 0.000 1.131 940 R CA 1.777 57.889 56.100 0.021 0.000 0.960 940 R CB -0.908 29.404 30.300 0.020 0.000 0.856 940 R HN 0.374 nan 8.270 nan 0.000 0.436 941 T N 0.878 115.441 114.554 0.016 0.000 2.777 941 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 941 T C 2.030 176.737 174.700 0.012 0.000 1.040 941 T CA 1.164 63.271 62.100 0.012 0.000 1.141 941 T CB -0.141 68.733 68.868 0.010 0.000 0.868 941 T HN -0.017 nan 8.240 nan 0.000 0.444 942 V N 2.662 122.584 119.914 0.013 0.000 2.295 942 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 942 V C 2.424 178.527 176.094 0.015 0.000 1.049 942 V CA 1.583 63.890 62.300 0.013 0.000 1.024 942 V CB -0.606 31.226 31.823 0.015 0.000 0.648 942 V HN 0.463 nan 8.190 nan 0.000 0.447 943 N N -0.003 118.709 118.700 0.021 0.000 2.166 943 N HA -0.185 4.554 4.740 -0.000 0.000 0.186 943 N C 1.860 177.384 175.510 0.022 0.000 1.019 943 N CA 1.481 54.548 53.050 0.028 0.000 0.856 943 N CB -0.257 38.250 38.487 0.033 0.000 0.993 943 N HN 0.595 nan 8.380 nan 0.000 0.426 944 E N 0.352 120.562 120.200 0.017 0.000 2.047 944 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 944 E C 1.976 178.580 176.600 0.006 0.000 0.987 944 E CA 0.717 57.125 56.400 0.013 0.000 0.799 944 E CB 0.159 29.866 29.700 0.011 0.000 0.752 944 E HN 0.156 nan 8.360 nan 0.000 0.449 945 R N 0.071 120.573 120.500 0.003 0.000 2.120 945 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 945 R C 2.104 178.397 176.300 -0.012 0.000 1.123 945 R CA 1.105 57.203 56.100 -0.003 0.000 0.975 945 R CB -0.596 29.703 30.300 -0.001 0.000 0.866 945 R HN 0.163 nan 8.270 nan 0.000 0.446 946 A N 1.012 123.824 122.820 -0.014 0.000 1.930 946 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 946 A C 2.347 179.892 177.584 -0.064 0.000 1.175 946 A CA 1.528 53.541 52.037 -0.040 0.000 0.627 946 A CB -0.402 18.582 19.000 -0.026 0.000 0.815 946 A HN 0.314 nan 8.150 nan 0.000 0.443 947 A N 0.267 123.071 122.820 -0.026 0.000 1.930 947 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 947 A C 2.054 179.626 177.584 -0.021 0.000 1.175 947 A CA 1.616 53.645 52.037 -0.013 0.000 0.627 947 A CB -0.635 18.377 19.000 0.021 0.000 0.815 947 A HN 0.619 nan 8.150 nan 0.000 0.443 948 N N 0.499 119.189 118.700 -0.017 0.000 2.188 948 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 948 N C 1.672 177.167 175.510 -0.024 0.000 1.018 948 N CA 1.745 54.785 53.050 -0.016 0.000 0.858 948 N CB -0.150 38.331 38.487 -0.010 0.000 0.989 948 N HN 0.220 nan 8.380 nan 0.000 0.426 949 V N 0.899 120.792 119.914 -0.034 0.000 2.343 949 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 949 V C 2.586 178.653 176.094 -0.046 0.000 1.051 949 V CA 1.091 63.370 62.300 -0.035 0.000 1.036 949 V CB -0.382 31.416 31.823 -0.041 0.000 0.654 949 V HN 0.107 nan 8.190 nan 0.000 0.451 950 V N 0.253 120.119 119.914 -0.079 0.000 2.295 950 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 950 V C 2.699 178.773 176.094 -0.034 0.000 1.049 950 V CA 2.123 64.375 62.300 -0.080 0.000 1.024 950 V CB -1.078 30.668 31.823 -0.128 0.000 0.648 950 V HN 0.570 nan 8.190 nan 0.000 0.447 951 A N -0.578 122.226 122.820 -0.026 0.000 1.933 951 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 951 A C 2.450 180.014 177.584 -0.032 0.000 1.175 951 A CA 2.263 54.288 52.037 -0.020 0.000 0.628 951 A CB -0.617 18.376 19.000 -0.012 0.000 0.814 951 A HN 0.522 nan 8.150 nan 0.000 0.444 952 S N -0.684 114.997 115.700 -0.033 0.000 2.428 952 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 952 S C 1.949 176.509 174.600 -0.066 0.000 1.014 952 S CA 1.524 59.699 58.200 -0.041 0.000 0.957 952 S CB -0.331 62.853 63.200 -0.026 0.000 0.784 952 S HN 0.692 nan 8.310 nan 0.000 0.499 953 T N 2.244 116.765 114.554 -0.055 0.000 2.812 953 T HA 0.013 4.362 4.350 -0.000 0.000 0.264 953 T C 1.783 176.379 174.700 -0.174 0.000 1.042 953 T CA 0.939 62.991 62.100 -0.081 0.000 1.140 953 T CB -0.086 68.800 68.868 0.029 0.000 0.870 953 T HN 0.364 nan 8.240 nan 0.000 0.445 954 K N 1.113 121.456 120.400 -0.096 0.000 2.002 954 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 954 K C 2.786 179.311 176.600 -0.124 0.000 1.048 954 K CA 1.522 57.755 56.287 -0.089 0.000 0.930 954 K CB -0.244 32.234 32.500 -0.036 0.000 0.714 954 K HN 0.141 nan 8.250 nan 0.000 0.438 955 S N 0.488 116.128 115.700 -0.100 0.000 2.353 955 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 955 S C 2.144 176.660 174.600 -0.138 0.000 1.035 955 S CA 1.525 59.669 58.200 -0.094 0.000 1.025 955 S CB -0.767 62.393 63.200 -0.067 0.000 0.902 955 S HN 0.588 nan 8.310 nan 0.000 0.440 956 G N 0.881 109.569 108.800 -0.187 0.000 2.440 956 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 956 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 956 G C 1.289 175.972 174.900 -0.363 0.000 1.154 956 G CA 1.099 46.054 45.100 -0.242 0.000 0.767 956 G HN 0.552 nan 8.290 nan 0.000 0.552 957 Q N 0.591 120.063 119.800 -0.547 0.000 2.096 957 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 957 Q C 2.525 178.402 176.000 -0.205 0.000 0.982 957 Q CA 1.975 57.457 55.803 -0.535 0.000 0.850 957 Q CB -0.179 28.305 28.738 -0.423 0.000 0.901 957 Q HN 0.783 nan 8.270 nan 0.000 0.422 958 E N -0.247 119.864 120.200 -0.148 0.000 2.112 958 E HA -0.197 4.152 4.350 -0.000 0.000 0.190 958 E C 2.016 178.578 176.600 -0.064 0.000 0.979 958 E CA 0.785 57.138 56.400 -0.078 0.000 0.814 958 E CB -0.293 29.372 29.700 -0.058 0.000 0.762 958 E HN 0.492 nan 8.360 nan 0.000 0.460 959 Q N 0.819 120.572 119.800 -0.078 0.000 2.096 959 Q HA -0.113 4.226 4.340 -0.000 0.000 0.204 959 Q C 2.370 178.346 176.000 -0.041 0.000 0.982 959 Q CA 1.361 57.131 55.803 -0.054 0.000 0.850 959 Q CB -0.196 28.507 28.738 -0.058 0.000 0.901 959 Q HN 0.368 nan 8.270 nan 0.000 0.422 960 I N 0.732 121.271 120.570 -0.051 0.000 2.394 960 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 960 I C 1.790 177.908 176.117 0.001 0.000 1.136 960 I CA 1.132 62.424 61.300 -0.013 0.000 1.425 960 I CB -0.158 37.850 38.000 0.013 0.000 1.079 960 I HN 0.239 nan 8.210 nan 0.000 0.425 961 E N 0.410 120.605 120.200 -0.008 0.000 2.274 961 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 961 E C 0.272 176.872 176.600 -0.001 0.000 0.996 961 E CA 0.416 56.818 56.400 0.003 0.000 0.840 961 E CB 0.082 29.782 29.700 0.000 0.000 0.772 961 E HN 0.464 nan 8.360 nan 0.000 0.491 962 D N 0.000 120.395 120.400 -0.008 0.000 6.856 962 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 962 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 962 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683