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_F 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 -0.002 0.000 0.688 774 V N 2.650 122.554 119.914 -0.017 0.000 2.694 774 V HA -0.029 4.091 4.120 0.000 0.000 0.306 774 V C 1.191 177.278 176.094 -0.012 0.000 1.054 774 V CA 0.136 62.424 62.300 -0.020 0.000 1.161 774 V CB 0.118 31.919 31.823 -0.036 0.000 0.916 774 V HN 0.312 nan 8.190 nan 0.000 0.490 775 R N 3.612 124.107 120.500 -0.008 0.000 2.537 775 R HA 0.039 4.379 4.340 0.000 0.000 0.280 775 R C 1.271 177.572 176.300 0.002 0.000 1.058 775 R CA 0.123 56.222 56.100 -0.001 0.000 1.057 775 R CB 0.228 30.528 30.300 0.001 0.000 0.973 775 R HN 0.778 nan 8.270 nan 0.000 0.438 776 Q N 1.429 121.234 119.800 0.008 0.000 2.112 776 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 776 Q C 1.006 177.023 176.000 0.028 0.000 0.987 776 Q CA 1.779 57.592 55.803 0.018 0.000 0.858 776 Q CB 0.139 28.888 28.738 0.018 0.000 0.905 776 Q HN 0.435 nan 8.270 nan 0.000 0.420 777 E N 0.146 120.361 120.200 0.025 0.000 2.472 777 E HA -0.146 4.204 4.350 0.000 0.000 0.200 777 E C 0.300 176.919 176.600 0.031 0.000 1.046 777 E CA 0.803 57.223 56.400 0.033 0.000 0.871 777 E CB 0.250 29.965 29.700 0.026 0.000 0.806 777 E HN 0.261 nan 8.360 nan 0.000 0.533 778 E N -1.397 118.812 120.200 0.015 0.000 2.603 778 E HA 0.216 4.566 4.350 0.000 0.000 0.211 778 E C 1.169 177.753 176.600 -0.026 0.000 0.995 778 E CA -0.117 56.282 56.400 -0.000 0.000 0.990 778 E CB 0.239 29.934 29.700 -0.008 0.000 1.036 778 E HN 0.181 nan 8.360 nan 0.000 0.475 779 L N -0.183 121.029 121.223 -0.018 0.000 2.079 779 L HA -0.131 4.209 4.340 0.000 0.000 0.210 779 L C 2.255 179.019 176.870 -0.176 0.000 1.081 779 L CA 1.579 56.381 54.840 -0.064 0.000 0.752 779 L CB -0.484 41.571 42.059 -0.007 0.000 0.896 779 L HN 0.357 nan 8.230 nan 0.000 0.433 780 G N -0.516 108.208 108.800 -0.128 0.000 2.446 780 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 780 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 780 G C 1.755 176.502 174.900 -0.256 0.000 1.168 780 G CA 0.847 45.764 45.100 -0.305 0.000 0.771 780 G HN 0.481 nan 8.290 nan 0.000 0.551 781 A N 0.005 122.759 122.820 -0.110 0.000 1.902 781 A HA 0.085 4.405 4.320 0.000 0.000 0.217 781 A C 2.613 180.127 177.584 -0.116 0.000 1.181 781 A CA 1.877 53.864 52.037 -0.084 0.000 0.623 781 A CB -0.633 18.343 19.000 -0.040 0.000 0.818 781 A HN 0.272 nan 8.150 nan 0.000 0.443 782 V N -0.788 119.049 119.914 -0.128 0.000 2.358 782 V HA -0.197 3.923 4.120 0.000 0.000 0.246 782 V C 2.487 178.474 176.094 -0.178 0.000 1.047 782 V CA 1.853 64.076 62.300 -0.129 0.000 1.035 782 V CB -0.611 31.145 31.823 -0.111 0.000 0.658 782 V HN 0.405 nan 8.190 nan 0.000 0.452 783 V N 0.214 119.967 119.914 -0.268 0.000 2.427 783 V HA -0.223 3.897 4.120 0.000 0.000 0.248 783 V C 2.209 178.157 176.094 -0.244 0.000 1.051 783 V CA 2.359 64.474 62.300 -0.308 0.000 1.048 783 V CB -0.425 31.103 31.823 -0.491 0.000 0.666 783 V HN 0.579 nan 8.190 nan 0.000 0.456 784 D N -0.122 120.141 120.400 -0.228 0.000 2.117 784 D HA -0.178 4.462 4.640 0.000 0.000 0.197 784 D C 2.110 178.354 176.300 -0.094 0.000 0.987 784 D CA 1.535 55.459 54.000 -0.127 0.000 0.829 784 D CB -0.160 40.591 40.800 -0.082 0.000 0.961 784 D HN 0.398 nan 8.370 nan 0.000 0.460 785 K N 0.753 121.094 120.400 -0.097 0.000 2.057 785 K HA -0.074 4.246 4.320 0.000 0.000 0.206 785 K C 0.911 177.461 176.600 -0.084 0.000 1.050 785 K CA 0.787 57.029 56.287 -0.075 0.000 0.935 785 K CB 0.072 32.532 32.500 -0.067 0.000 0.715 785 K HN -0.098 nan 8.250 nan 0.000 0.439 789 A N 0.031 122.824 122.820 -0.045 0.000 1.930 789 A HA 0.053 4.373 4.320 0.000 0.000 0.217 789 A C 2.083 179.644 177.584 -0.039 0.000 1.175 789 A CA 2.700 54.713 52.037 -0.039 0.000 0.627 789 A CB -0.995 17.976 19.000 -0.048 0.000 0.815 789 A HN 0.502 nan 8.150 nan 0.000 0.443 790 T N -0.284 114.237 114.554 -0.056 0.000 2.812 790 T HA -0.076 4.274 4.350 0.000 0.000 0.264 790 T C 2.263 176.947 174.700 -0.028 0.000 1.042 790 T CA 1.583 63.653 62.100 -0.051 0.000 1.140 790 T CB -0.243 68.581 68.868 -0.072 0.000 0.870 790 T HN 0.456 nan 8.240 nan 0.000 0.445 791 S N 1.262 116.947 115.700 -0.026 0.000 2.382 791 S HA -0.032 4.438 4.470 0.000 0.000 0.228 791 S C 2.531 177.126 174.600 -0.008 0.000 1.027 791 S CA 0.966 59.157 58.200 -0.015 0.000 0.991 791 S CB -0.465 62.726 63.200 -0.014 0.000 0.823 791 S HN 0.579 nan 8.310 nan 0.000 0.469 792 A N 1.436 124.250 122.820 -0.009 0.000 1.898 792 A HA 0.142 4.462 4.320 0.000 0.000 0.216 792 A C 2.333 179.919 177.584 0.003 0.000 1.181 792 A CA 1.626 53.662 52.037 -0.003 0.000 0.620 792 A CB -1.010 17.988 19.000 -0.004 0.000 0.819 792 A HN 0.512 nan 8.150 nan 0.000 0.442 793 A N -0.268 122.555 122.820 0.005 0.000 1.972 793 A HA -0.030 4.290 4.320 0.000 0.000 0.219 793 A C 2.073 179.667 177.584 0.016 0.000 1.169 793 A CA 1.447 53.494 52.037 0.017 0.000 0.635 793 A CB -0.540 18.475 19.000 0.025 0.000 0.810 793 A HN 0.508 nan 8.150 nan 0.000 0.446 794 I N -0.697 119.878 120.570 0.008 0.000 2.286 794 I HA -0.154 4.016 4.170 0.000 0.000 0.245 794 I C 2.378 178.500 176.117 0.007 0.000 1.104 794 I CA 0.947 62.252 61.300 0.008 0.000 1.397 794 I CB -0.287 37.715 38.000 0.003 0.000 1.072 794 I HN 0.270 nan 8.210 nan 0.000 0.417 795 E N 0.812 121.015 120.200 0.005 0.000 2.110 795 E HA -0.221 4.129 4.350 0.000 0.000 0.193 795 E C 1.633 178.237 176.600 0.007 0.000 0.988 795 E CA 1.144 57.547 56.400 0.004 0.000 0.804 795 E CB -0.235 29.467 29.700 0.003 0.000 0.745 795 E HN 0.492 nan 8.360 nan 0.000 0.458 796 D N 0.443 120.848 120.400 0.009 0.000 2.117 796 D HA -0.092 4.548 4.640 0.000 0.000 0.198 796 D C 1.859 178.167 176.300 0.012 0.000 0.982 796 D CA 1.165 55.172 54.000 0.011 0.000 0.828 796 D CB 0.020 40.829 40.800 0.015 0.000 0.967 796 D HN 0.104 nan 8.370 nan 0.000 0.464 797 A N 0.793 123.621 122.820 0.014 0.000 1.902 797 A HA -0.131 4.189 4.320 0.000 0.000 0.217 797 A C 2.571 180.161 177.584 0.009 0.000 1.181 797 A CA 1.127 53.172 52.037 0.014 0.000 0.623 797 A CB -0.764 18.247 19.000 0.018 0.000 0.818 797 A HN 0.124 nan 8.150 nan 0.000 0.443 798 V N 0.125 120.044 119.914 0.007 0.000 2.287 798 V HA -0.305 3.815 4.120 0.000 0.000 0.248 798 V C 2.670 178.766 176.094 0.003 0.000 1.053 798 V CA 2.373 64.675 62.300 0.004 0.000 1.027 798 V CB -0.855 30.970 31.823 0.003 0.000 0.646 798 V HN 0.541 nan 8.190 nan 0.000 0.447 799 R N -0.321 120.182 120.500 0.004 0.000 2.083 799 R HA -0.212 4.128 4.340 0.000 0.000 0.237 799 R C 2.506 178.807 176.300 0.002 0.000 1.137 799 R CA 1.867 57.968 56.100 0.003 0.000 0.951 799 R CB -0.444 29.859 30.300 0.004 0.000 0.851 799 R HN 0.309 nan 8.270 nan 0.000 0.434 800 R N 1.302 121.805 120.500 0.005 0.000 2.073 800 R HA -0.070 4.270 4.340 0.000 0.000 0.234 800 R C 2.005 178.306 176.300 0.001 0.000 1.134 800 R CA 1.517 57.620 56.100 0.005 0.000 0.952 800 R CB -0.511 29.794 30.300 0.010 0.000 0.850 800 R HN 0.217 nan 8.270 nan 0.000 0.433 801 I N 0.318 120.889 120.570 0.002 0.000 2.226 801 I HA -0.236 3.934 4.170 0.000 0.000 0.245 801 I C 2.039 178.151 176.117 -0.008 0.000 1.100 801 I CA 1.633 62.932 61.300 -0.001 0.000 1.374 801 I CB -0.355 37.646 38.000 0.001 0.000 1.057 801 I HN 0.315 nan 8.210 nan 0.000 0.413 802 E N 0.389 120.584 120.200 -0.008 0.000 2.110 802 E HA -0.202 4.148 4.350 0.000 0.000 0.193 802 E C 0.790 177.378 176.600 -0.021 0.000 0.988 802 E CA 0.814 57.207 56.400 -0.013 0.000 0.804 802 E CB -0.091 29.604 29.700 -0.009 0.000 0.745 802 E HN 0.430 nan 8.360 nan 0.000 0.458 807 Q N 1.072 120.747 119.800 -0.207 0.000 2.170 807 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 807 Q C 2.032 177.956 176.000 -0.128 0.000 0.976 807 Q CA 1.765 57.480 55.803 -0.146 0.000 0.858 807 Q CB 0.019 28.724 28.738 -0.055 0.000 0.907 807 Q HN 0.426 nan 8.270 nan 0.000 0.433 808 A N 1.494 124.241 122.820 -0.122 0.000 1.873 808 A HA -0.181 4.139 4.320 0.000 0.000 0.215 808 A C 1.951 179.490 177.584 -0.075 0.000 1.186 808 A CA 1.149 53.138 52.037 -0.080 0.000 0.616 808 A CB -0.416 18.547 19.000 -0.060 0.000 0.823 808 A HN 0.213 nan 8.150 nan 0.000 0.442 809 R N -1.049 119.370 120.500 -0.136 0.000 2.226 809 R HA -0.201 4.139 4.340 0.000 0.000 0.246 809 R C 1.617 177.945 176.300 0.046 0.000 1.161 809 R CA 1.838 57.885 56.100 -0.089 0.000 0.997 809 R CB -0.492 29.713 30.300 -0.157 0.000 0.870 809 R HN 0.816 nan 8.270 nan 0.000 0.465 810 H N -1.986 117.077 119.070 -0.012 0.000 2.639 810 H HA 0.256 4.812 4.556 0.000 0.000 0.267 810 H C 1.258 176.576 175.328 -0.017 0.000 0.958 810 H CA 0.229 56.270 56.048 -0.012 0.000 1.221 810 H CB 0.662 30.418 29.762 -0.011 0.000 1.446 810 H HN 0.182 nan 8.280 nan 0.000 0.512 811 A N 0.813 123.682 122.820 0.082 0.000 2.430 811 A HA 0.286 4.606 4.320 0.000 0.000 0.243 811 A C 0.403 177.987 177.584 0.000 0.000 1.254 811 A CA 0.179 52.231 52.037 0.025 0.000 0.914 811 A CB 0.197 19.190 19.000 -0.012 0.000 0.998 811 A HN 0.299 nan 8.150 nan 0.000 0.515 812 S N -1.493 114.213 115.700 0.010 0.000 2.636 812 S HA 0.783 5.253 4.470 0.000 0.000 0.268 812 S C -0.552 174.056 174.600 0.014 0.000 1.159 812 S CA 0.198 58.401 58.200 0.004 0.000 0.815 812 S CB 1.206 64.402 63.200 -0.007 0.000 1.130 812 S HN 1.268 nan 8.310 nan 0.000 0.471 813 S N -0.498 115.210 115.700 0.013 0.000 2.727 813 S HA 0.940 5.410 4.470 0.000 0.000 0.278 813 S C 0.576 175.184 174.600 0.014 0.000 1.186 813 S CA -0.134 58.075 58.200 0.015 0.000 0.836 813 S CB 0.309 63.518 63.200 0.016 0.000 1.186 813 S HN 2.769 nan 8.310 nan 0.000 0.499 814 G N -0.034 108.774 108.800 0.012 0.000 2.601 814 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 814 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 814 G C 0.646 175.552 174.900 0.011 0.000 1.294 814 G CA 0.100 45.207 45.100 0.011 0.000 0.912 814 G HN 1.638 nan 8.290 nan 0.000 0.574 815 V N 1.099 121.019 119.914 0.009 0.000 2.469 815 V HA -0.190 3.930 4.120 0.000 0.000 0.251 815 V C 2.890 178.993 176.094 0.015 0.000 1.064 815 V CA 3.032 65.336 62.300 0.006 0.000 1.066 815 V CB -0.770 31.054 31.823 0.001 0.000 0.667 815 V HN 0.830 nan 8.190 nan 0.000 0.461 816 K N 0.388 120.805 120.400 0.028 0.000 1.987 816 K HA -0.243 4.077 4.320 0.000 0.000 0.216 816 K C 2.294 178.922 176.600 0.046 0.000 1.051 816 K CA 2.266 58.585 56.287 0.054 0.000 0.942 816 K CB -0.386 32.146 32.500 0.054 0.000 0.722 816 K HN 0.449 nan 8.250 nan 0.000 0.444 817 L N 1.108 122.347 121.223 0.026 0.000 2.043 817 L HA -0.245 4.095 4.340 0.000 0.000 0.212 817 L C 2.514 179.391 176.870 0.013 0.000 1.075 817 L CA 1.958 56.807 54.840 0.015 0.000 0.752 817 L CB -0.384 41.680 42.059 0.008 0.000 0.891 817 L HN 0.423 nan 8.230 nan 0.000 0.432 818 E N -0.456 119.750 120.200 0.010 0.000 2.031 818 E HA -0.233 4.117 4.350 0.000 0.000 0.193 818 E C 2.171 178.773 176.600 0.003 0.000 0.994 818 E CA 2.215 58.617 56.400 0.003 0.000 0.800 818 E CB -0.110 29.589 29.700 -0.000 0.000 0.752 818 E HN 0.595 nan 8.360 nan 0.000 0.447 819 V N -0.072 119.843 119.914 0.003 0.000 2.427 819 V HA -0.181 3.939 4.120 0.000 0.000 0.248 819 V C 1.790 177.898 176.094 0.023 0.000 1.051 819 V CA 1.875 64.170 62.300 -0.008 0.000 1.048 819 V CB -0.781 31.015 31.823 -0.044 0.000 0.666 819 V HN 0.139 nan 8.190 nan 0.000 0.456 820 N N 0.692 119.425 118.700 0.056 0.000 2.223 820 N HA -0.128 4.612 4.740 0.000 0.000 0.185 820 N C 1.861 177.392 175.510 0.035 0.000 1.016 820 N CA 1.659 54.755 53.050 0.076 0.000 0.863 820 N CB -0.368 38.163 38.487 0.074 0.000 0.983 820 N HN 0.593 nan 8.380 nan 0.000 0.429 821 E N 0.857 121.066 120.200 0.014 0.000 2.072 821 E HA -0.069 4.281 4.350 0.000 0.000 0.191 821 E C 2.023 178.624 176.600 0.002 0.000 0.985 821 E CA 0.641 57.041 56.400 0.000 0.000 0.801 821 E CB -0.131 29.564 29.700 -0.008 0.000 0.750 821 E HN 0.427 nan 8.360 nan 0.000 0.452 822 R N 0.408 120.909 120.500 0.002 0.000 2.073 822 R HA -0.051 4.289 4.340 0.000 0.000 0.234 822 R C 2.593 178.894 176.300 0.003 0.000 1.134 822 R CA 1.163 57.261 56.100 -0.002 0.000 0.952 822 R CB -0.421 29.873 30.300 -0.009 0.000 0.850 822 R HN 0.165 nan 8.270 nan 0.000 0.433 823 I N 0.911 121.490 120.570 0.014 0.000 2.142 823 I HA -0.294 3.876 4.170 0.000 0.000 0.240 823 I C 2.306 178.437 176.117 0.023 0.000 1.078 823 I CA 1.373 62.689 61.300 0.027 0.000 1.343 823 I CB -0.299 37.744 38.000 0.071 0.000 1.046 823 I HN 0.133 nan 8.210 nan 0.000 0.405 824 L N 0.440 121.676 121.223 0.022 0.000 2.079 824 L HA -0.264 4.076 4.340 0.000 0.000 0.210 824 L C 2.441 179.313 176.870 0.003 0.000 1.081 824 L CA 1.452 56.298 54.840 0.011 0.000 0.752 824 L CB -0.795 41.266 42.059 0.003 0.000 0.896 824 L HN 0.443 nan 8.230 nan 0.000 0.433 825 N N -0.629 118.071 118.700 0.000 0.000 2.188 825 N HA -0.191 4.549 4.740 0.000 0.000 0.184 825 N C 2.031 177.540 175.510 -0.002 0.000 1.018 825 N CA 1.373 54.422 53.050 -0.003 0.000 0.858 825 N CB 0.199 38.683 38.487 -0.005 0.000 0.989 825 N HN 0.158 nan 8.380 nan 0.000 0.426 826 S N -0.106 115.594 115.700 -0.001 0.000 2.382 826 S HA -0.078 4.392 4.470 0.000 0.000 0.228 826 S C 2.234 176.833 174.600 -0.002 0.000 1.027 826 S CA 0.881 59.079 58.200 -0.003 0.000 0.991 826 S CB -0.370 62.827 63.200 -0.005 0.000 0.823 826 S HN 0.522 nan 8.310 nan 0.000 0.469 827 C N 0.915 120.215 119.300 0.001 0.000 2.435 827 C HA 0.008 4.468 4.460 0.000 0.000 0.279 827 C C 2.815 177.806 174.990 0.001 0.000 1.321 827 C CA 1.206 60.225 59.018 0.002 0.000 1.752 827 C CB -1.666 26.078 27.740 0.006 0.000 1.959 827 C HN 0.632 nan 8.230 nan 0.000 0.500 828 T N 0.770 115.324 114.554 0.001 0.000 2.746 828 T HA -0.147 4.203 4.350 0.000 0.000 0.267 828 T C 1.321 176.021 174.700 -0.000 0.000 1.039 828 T CA 1.630 63.730 62.100 -0.000 0.000 1.142 828 T CB -0.362 68.505 68.868 -0.002 0.000 0.866 828 T HN 0.515 nan 8.240 nan 0.000 0.444 829 D N 0.707 121.106 120.400 -0.001 0.000 2.144 829 D HA 0.022 4.662 4.640 0.000 0.000 0.199 829 D C 1.141 177.441 176.300 -0.000 0.000 0.984 829 D CA 0.258 54.258 54.000 -0.001 0.000 0.834 829 D CB -0.546 40.253 40.800 -0.002 0.000 0.955 829 D HN 0.237 nan 8.370 nan 0.000 0.465 833 A N 1.561 124.383 122.820 0.003 0.000 1.969 833 A HA -0.001 4.319 4.320 0.000 0.000 0.218 833 A C 1.947 179.535 177.584 0.006 0.000 1.169 833 A CA 1.170 53.210 52.037 0.005 0.000 0.635 833 A CB -0.491 18.512 19.000 0.005 0.000 0.810 833 A HN 0.216 nan 8.150 nan 0.000 0.445 834 I N -1.252 119.322 120.570 0.006 0.000 2.439 834 I HA -0.172 3.998 4.170 0.000 0.000 0.251 834 I C 2.630 178.750 176.117 0.004 0.000 1.139 834 I CA 1.193 62.497 61.300 0.006 0.000 1.438 834 I CB -0.284 37.721 38.000 0.007 0.000 1.085 834 I HN 0.370 nan 8.210 nan 0.000 0.427 835 R N 1.103 121.605 120.500 0.004 0.000 2.083 835 R HA -0.223 4.117 4.340 0.000 0.000 0.237 835 R C 2.350 178.651 176.300 0.003 0.000 1.137 835 R CA 1.665 57.766 56.100 0.002 0.000 0.951 835 R CB -0.264 30.037 30.300 0.002 0.000 0.851 835 R HN 0.208 nan 8.270 nan 0.000 0.434 836 L N 1.043 122.268 121.223 0.004 0.000 2.093 836 L HA -0.078 4.262 4.340 0.000 0.000 0.208 836 L C 2.123 178.999 176.870 0.009 0.000 1.085 836 L CA 1.404 56.247 54.840 0.005 0.000 0.755 836 L CB -0.497 41.565 42.059 0.004 0.000 0.904 836 L HN 0.336 nan 8.230 nan 0.000 0.435 837 L N -1.616 119.614 121.223 0.010 0.000 1.989 837 L HA -0.217 4.123 4.340 0.000 0.000 0.211 837 L C 2.325 179.202 176.870 0.013 0.000 1.071 837 L CA 1.689 56.538 54.840 0.014 0.000 0.749 837 L CB -0.292 41.775 42.059 0.014 0.000 0.890 837 L HN 0.098 nan 8.230 nan 0.000 0.431 838 V N -0.360 119.557 119.914 0.005 0.000 2.343 838 V HA -0.307 3.813 4.120 0.000 0.000 0.247 838 V C 2.535 178.632 176.094 0.004 0.000 1.051 838 V CA 2.366 64.665 62.300 -0.001 0.000 1.036 838 V CB -0.914 30.903 31.823 -0.010 0.000 0.654 838 V HN 0.557 nan 8.190 nan 0.000 0.451 839 T N -0.531 114.027 114.554 0.006 0.000 2.788 839 T HA -0.181 4.169 4.350 0.000 0.000 0.268 839 T C 1.930 176.641 174.700 0.018 0.000 1.044 839 T CA 2.045 64.150 62.100 0.009 0.000 1.139 839 T CB -0.340 68.531 68.868 0.006 0.000 0.867 839 T HN 0.560 nan 8.240 nan 0.000 0.454 840 T N 1.272 115.839 114.554 0.021 0.000 2.857 840 T HA -0.066 4.284 4.350 0.000 0.000 0.266 840 T C 2.308 177.036 174.700 0.048 0.000 1.048 840 T CA 1.290 63.410 62.100 0.034 0.000 1.139 840 T CB -0.367 68.522 68.868 0.034 0.000 0.874 840 T HN 0.406 nan 8.240 nan 0.000 0.455 841 S N 0.782 116.506 115.700 0.040 0.000 2.368 841 S HA -0.153 4.317 4.470 0.000 0.000 0.225 841 S C 2.187 176.821 174.600 0.057 0.000 1.030 841 S CA 1.856 60.085 58.200 0.049 0.000 0.999 841 S CB -0.761 62.454 63.200 0.025 0.000 0.844 841 S HN 0.491 nan 8.310 nan 0.000 0.459 842 T N 1.558 116.135 114.554 0.039 0.000 2.746 842 T HA -0.037 4.313 4.350 0.000 0.000 0.267 842 T C 2.110 176.852 174.700 0.070 0.000 1.039 842 T CA 1.624 63.752 62.100 0.046 0.000 1.142 842 T CB -0.546 68.337 68.868 0.025 0.000 0.866 842 T HN 0.462 nan 8.240 nan 0.000 0.444 843 S N 1.403 117.138 115.700 0.059 0.000 2.368 843 S HA -0.051 4.419 4.470 0.000 0.000 0.225 843 S C 1.946 176.596 174.600 0.083 0.000 1.030 843 S CA 0.776 59.013 58.200 0.061 0.000 0.999 843 S CB -0.522 62.707 63.200 0.048 0.000 0.844 843 S HN 0.286 nan 8.310 nan 0.000 0.459 844 L N 1.839 123.122 121.223 0.100 0.000 2.017 844 L HA -0.153 4.187 4.340 0.000 0.000 0.208 844 L C 2.258 179.230 176.870 0.170 0.000 1.073 844 L CA 1.793 56.710 54.840 0.127 0.000 0.745 844 L CB -0.755 41.385 42.059 0.135 0.000 0.894 844 L HN 0.263 nan 8.230 nan 0.000 0.432 845 Q N -0.570 119.355 119.800 0.207 0.000 2.061 845 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 845 Q C 2.260 178.417 176.000 0.262 0.000 0.984 845 Q CA 2.101 58.106 55.803 0.336 0.000 0.846 845 Q CB -0.180 28.713 28.738 0.258 0.000 0.902 845 Q HN 0.494 nan 8.270 nan 0.000 0.421 846 K N 0.143 120.639 120.400 0.159 0.000 2.147 846 K HA -0.186 4.135 4.320 0.000 0.000 0.205 846 K C 1.946 178.547 176.600 0.003 0.000 1.049 846 K CA 1.117 57.457 56.287 0.087 0.000 0.936 846 K CB 0.069 32.613 32.500 0.074 0.000 0.722 846 K HN 0.024 nan 8.250 nan 0.000 0.446 847 E N 1.174 121.384 120.200 0.016 0.000 2.158 847 E HA -0.031 4.319 4.350 0.000 0.000 0.191 847 E C 1.605 178.144 176.600 -0.103 0.000 0.982 847 E CA 0.771 57.150 56.400 -0.035 0.000 0.823 847 E CB -0.023 29.681 29.700 0.006 0.000 0.766 847 E HN 0.222 nan 8.360 nan 0.000 0.468 848 I N -0.448 120.083 120.570 -0.065 0.000 2.286 848 I HA -0.232 3.938 4.170 0.000 0.000 0.248 848 I C 1.987 177.826 176.117 -0.462 0.000 1.115 848 I CA 0.627 61.828 61.300 -0.166 0.000 1.392 848 I CB -0.057 37.911 38.000 -0.053 0.000 1.065 848 I HN 0.027 nan 8.210 nan 0.000 0.418 849 V N 0.290 119.915 119.914 -0.481 0.000 2.379 849 V HA -0.186 3.934 4.120 0.000 0.000 0.245 849 V C 2.423 178.091 176.094 -0.709 0.000 1.044 849 V CA 1.529 63.266 62.300 -0.939 0.000 1.036 849 V CB -0.530 30.954 31.823 -0.564 0.000 0.664 849 V HN 0.351 nan 8.190 nan 0.000 0.453 850 E N 0.303 120.279 120.200 -0.372 0.000 2.150 850 E HA -0.107 4.243 4.350 0.000 0.000 0.193 850 E C 2.269 178.715 176.600 -0.256 0.000 0.985 850 E CA 1.279 57.526 56.400 -0.254 0.000 0.814 850 E CB -0.259 29.353 29.700 -0.147 0.000 0.752 850 E HN 0.509 nan 8.360 nan 0.000 0.466 851 S N -0.679 114.851 115.700 -0.283 0.000 2.593 851 S HA 0.140 4.610 4.470 0.000 0.000 0.217 851 S C 1.388 175.836 174.600 -0.254 0.000 0.966 851 S CA 0.536 58.592 58.200 -0.241 0.000 0.914 851 S CB 0.557 63.612 63.200 -0.240 0.000 0.776 851 S HN 0.363 nan 8.310 nan 0.000 0.523 852 G N 1.498 110.072 108.800 -0.378 0.000 3.215 852 G HA2 0.051 4.011 3.960 0.000 0.000 0.236 852 G HA3 0.051 4.011 3.960 0.000 0.000 0.236 852 G C 1.110 175.930 174.900 -0.133 0.000 1.029 852 G CA -0.397 44.557 45.100 -0.243 0.000 0.909 852 G HN 0.471 nan 8.290 nan 0.000 0.543 853 R N 0.537 120.853 120.500 -0.308 0.000 2.193 853 R HA 0.325 4.665 4.340 0.000 0.000 0.213 853 R C 1.805 178.104 176.300 -0.002 0.000 1.055 853 R CA 1.082 57.148 56.100 -0.055 0.000 0.995 853 R CB -0.483 29.727 30.300 -0.150 0.000 0.893 853 R HN 0.366 nan 8.270 nan 0.000 0.459 854 G N 1.186 109.956 108.800 -0.051 0.000 2.665 854 G HA2 -0.493 3.467 3.960 0.000 0.000 0.326 854 G HA3 -0.493 3.467 3.960 0.000 0.000 0.326 854 G C 0.994 175.884 174.900 -0.017 0.000 1.231 854 G CA 1.196 46.279 45.100 -0.029 0.000 0.992 854 G HN 0.626 nan 8.290 nan 0.000 0.549 855 A N 0.698 123.518 122.820 -0.000 0.000 2.238 855 A HA 0.707 5.027 4.320 0.000 0.000 0.208 855 A C 1.533 179.126 177.584 0.016 0.000 1.177 855 A CA 1.763 53.803 52.037 0.004 0.000 0.804 855 A CB -0.552 18.451 19.000 0.005 0.000 0.823 855 A HN 2.217 nan 8.150 nan 0.000 0.482 856 A N 0.340 123.178 122.820 0.030 0.000 2.322 856 A HA 0.544 4.864 4.320 0.000 0.000 0.269 856 A C 0.909 178.522 177.584 0.048 0.000 1.094 856 A CA 0.288 52.356 52.037 0.052 0.000 0.807 856 A CB -0.109 18.946 19.000 0.092 0.000 1.047 856 A HN 0.622 nan 8.150 nan 0.000 0.487 857 T N -0.438 114.152 114.554 0.061 0.000 2.754 857 T HA 0.232 4.582 4.350 0.000 0.000 0.286 857 T C 0.905 175.661 174.700 0.093 0.000 0.997 857 T CA 0.067 62.204 62.100 0.062 0.000 0.982 857 T CB 0.459 69.368 68.868 0.068 0.000 1.027 857 T HN 0.644 nan 8.240 nan 0.000 0.529 858 Q N -0.322 119.537 119.800 0.099 0.000 2.079 858 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 858 Q C 2.537 178.714 176.000 0.295 0.000 0.974 858 Q CA 1.506 57.392 55.803 0.138 0.000 0.840 858 Q CB -0.232 28.617 28.738 0.184 0.000 0.898 858 Q HN 0.861 nan 8.270 nan 0.000 0.430 859 Q N 1.405 121.361 119.800 0.259 0.000 2.062 859 Q HA -0.304 4.036 4.340 0.000 0.000 0.209 859 Q C 1.934 178.074 176.000 0.233 0.000 0.996 859 Q CA 2.075 58.030 55.803 0.253 0.000 0.859 859 Q CB -0.130 28.694 28.738 0.143 0.000 0.920 859 Q HN 0.405 nan 8.270 nan 0.000 0.415 860 E N -0.725 119.575 120.200 0.167 0.000 2.118 860 E HA -0.212 4.138 4.350 0.000 0.000 0.195 860 E C 1.771 178.455 176.600 0.140 0.000 0.992 860 E CA 1.293 57.770 56.400 0.129 0.000 0.804 860 E CB -0.356 29.402 29.700 0.096 0.000 0.741 860 E HN 0.500 nan 8.360 nan 0.000 0.458 861 F N -0.156 119.805 119.950 0.017 0.000 2.113 861 F HA -0.189 4.338 4.527 0.000 0.000 0.297 861 F C 1.637 177.459 175.800 0.037 0.000 1.103 861 F CA 1.459 59.433 58.000 -0.042 0.000 1.248 861 F CB -0.324 38.576 39.000 -0.166 0.000 0.999 861 F HN 0.068 nan 8.300 nan 0.000 0.475 862 Y N 0.347 120.817 120.300 0.283 0.000 2.181 862 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 862 Y C 2.602 178.539 175.900 0.062 0.000 1.146 862 Y CA 1.240 59.471 58.100 0.218 0.000 1.164 862 Y CB -1.372 37.214 38.460 0.210 0.000 0.982 862 Y HN 0.165 nan 8.280 nan 0.000 0.515 863 A N 0.247 123.187 122.820 0.200 0.000 1.858 863 A HA -0.170 4.150 4.320 0.000 0.000 0.216 863 A C 2.214 179.809 177.584 0.018 0.000 1.190 863 A CA 1.673 53.766 52.037 0.094 0.000 0.617 863 A CB -0.401 18.646 19.000 0.078 0.000 0.827 863 A HN 0.166 nan 8.150 nan 0.000 0.443 864 K N 0.573 120.944 120.400 -0.048 0.000 2.280 864 K HA -0.030 4.290 4.320 0.000 0.000 0.202 864 K C 0.148 176.651 176.600 -0.163 0.000 1.047 864 K CA 0.677 56.896 56.287 -0.113 0.000 0.942 864 K CB -0.361 32.042 32.500 -0.162 0.000 0.739 864 K HN 0.495 nan 8.250 nan 0.000 0.457 865 N N 1.133 119.715 118.700 -0.198 0.000 2.635 865 N HA 0.021 4.761 4.740 0.000 0.000 0.307 865 N C 0.814 176.387 175.510 0.105 0.000 1.433 865 N CA 0.059 53.033 53.050 -0.127 0.000 0.973 865 N CB 0.856 39.125 38.487 -0.364 0.000 1.304 865 N HN 0.101 nan 8.380 nan 0.000 0.507 866 S N 0.957 116.695 115.700 0.065 0.000 2.365 866 S HA -0.206 4.264 4.470 0.000 0.000 0.225 866 S C 1.878 176.533 174.600 0.091 0.000 1.039 866 S CA 0.768 59.016 58.200 0.081 0.000 1.033 866 S CB -0.115 63.109 63.200 0.040 0.000 0.887 866 S HN 0.359 nan 8.310 nan 0.000 0.447 867 R N -0.538 120.017 120.500 0.091 0.000 2.091 867 R HA -0.108 4.232 4.340 0.000 0.000 0.238 867 R C 2.147 178.536 176.300 0.148 0.000 1.136 867 R CA 1.679 57.834 56.100 0.092 0.000 0.959 867 R CB -0.540 29.809 30.300 0.081 0.000 0.856 867 R HN 0.678 nan 8.270 nan 0.000 0.437 868 W N 1.604 122.907 121.300 0.005 0.000 2.355 868 W HA -0.156 4.504 4.660 0.000 0.000 0.309 868 W C 1.955 178.512 176.519 0.064 0.000 1.206 868 W CA 1.810 59.175 57.345 0.034 0.000 1.284 868 W CB -0.601 28.881 29.460 0.036 0.000 1.145 868 W HN -0.085 nan 8.180 nan 0.000 0.502 869 T N 0.709 115.322 114.554 0.099 0.000 2.746 869 T HA -0.233 4.117 4.350 0.000 0.000 0.267 869 T C 1.418 176.019 174.700 -0.164 0.000 1.039 869 T CA 1.975 64.011 62.100 -0.108 0.000 1.142 869 T CB -0.394 68.538 68.868 0.107 0.000 0.866 869 T HN 0.298 nan 8.240 nan 0.000 0.444 870 E N 0.528 120.684 120.200 -0.073 0.000 2.204 870 E HA -0.031 4.319 4.350 0.000 0.000 0.194 870 E C 2.513 179.049 176.600 -0.106 0.000 0.989 870 E CA 0.742 57.093 56.400 -0.081 0.000 0.824 870 E CB -0.293 29.386 29.700 -0.034 0.000 0.756 870 E HN 0.554 nan 8.360 nan 0.000 0.477 871 G N 0.969 109.704 108.800 -0.109 0.000 2.421 871 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 871 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 871 G C 1.544 176.338 174.900 -0.177 0.000 1.143 871 G CA 0.205 45.241 45.100 -0.107 0.000 0.784 871 G HN 0.074 nan 8.290 nan 0.000 0.541 872 L N -0.011 121.037 121.223 -0.292 0.000 2.027 872 L HA 0.045 4.385 4.340 0.000 0.000 0.206 872 L C 2.824 179.552 176.870 -0.237 0.000 1.074 872 L CA 0.661 55.310 54.840 -0.318 0.000 0.745 872 L CB -0.370 41.396 42.059 -0.488 0.000 0.898 872 L HN 0.169 nan 8.230 nan 0.000 0.433 873 I N -0.770 119.664 120.570 -0.227 0.000 2.179 873 I HA -0.324 3.846 4.170 0.000 0.000 0.242 873 I C 2.882 178.878 176.117 -0.202 0.000 1.088 873 I CA 1.438 62.616 61.300 -0.204 0.000 1.357 873 I CB -0.284 37.609 38.000 -0.179 0.000 1.051 873 I HN 0.232 nan 8.210 nan 0.000 0.409 874 S N 0.533 116.129 115.700 -0.172 0.000 2.348 874 S HA -0.190 4.280 4.470 0.000 0.000 0.221 874 S C 2.220 176.717 174.600 -0.171 0.000 1.033 874 S CA 1.536 59.639 58.200 -0.163 0.000 1.010 874 S CB -0.254 62.884 63.200 -0.104 0.000 0.891 874 S HN 0.463 nan 8.310 nan 0.000 0.442 875 A N 0.303 123.040 122.820 -0.139 0.000 1.933 875 A HA -0.019 4.301 4.320 0.000 0.000 0.218 875 A C 2.422 179.923 177.584 -0.139 0.000 1.175 875 A CA 2.062 54.031 52.037 -0.113 0.000 0.628 875 A CB -1.325 17.623 19.000 -0.086 0.000 0.814 875 A HN 0.586 nan 8.150 nan 0.000 0.444 876 S N -0.443 115.158 115.700 -0.166 0.000 2.356 876 S HA -0.204 4.266 4.470 0.000 0.000 0.223 876 S C 2.139 176.599 174.600 -0.234 0.000 1.032 876 S CA 2.068 60.166 58.200 -0.170 0.000 1.005 876 S CB -0.285 62.812 63.200 -0.171 0.000 0.867 876 S HN 0.567 nan 8.310 nan 0.000 0.449 877 K N 1.551 121.751 120.400 -0.333 0.000 2.032 877 K HA 0.020 4.340 4.320 0.000 0.000 0.209 877 K C 2.009 178.218 176.600 -0.653 0.000 1.048 877 K CA 1.749 57.685 56.287 -0.585 0.000 0.927 877 K CB -0.937 31.138 32.500 -0.708 0.000 0.712 877 K HN 0.317 nan 8.250 nan 0.000 0.441 878 A N 0.113 122.696 122.820 -0.394 0.000 1.940 878 A HA -0.110 4.210 4.320 0.000 0.000 0.219 878 A C 2.337 179.902 177.584 -0.033 0.000 1.176 878 A CA 1.862 53.815 52.037 -0.140 0.000 0.631 878 A CB -0.747 18.232 19.000 -0.036 0.000 0.814 878 A HN 0.166 nan 8.150 nan 0.000 0.446 879 V N -0.196 119.674 119.914 -0.074 0.000 2.358 879 V HA -0.163 3.957 4.120 0.000 0.000 0.246 879 V C 2.817 178.908 176.094 -0.005 0.000 1.047 879 V CA 1.898 64.184 62.300 -0.023 0.000 1.035 879 V CB -1.398 30.402 31.823 -0.038 0.000 0.658 879 V HN 0.612 nan 8.190 nan 0.000 0.452 880 G N -0.998 107.763 108.800 -0.065 0.000 2.446 880 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 880 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 880 G C 1.289 176.265 174.900 0.127 0.000 1.168 880 G CA 0.824 45.911 45.100 -0.021 0.000 0.771 880 G HN 0.503 nan 8.290 nan 0.000 0.551 881 W N 1.293 122.587 121.300 -0.010 0.000 2.363 881 W HA 0.073 4.733 4.660 -0.000 0.000 0.296 881 W C 2.681 179.197 176.519 -0.004 0.000 1.212 881 W CA 0.522 57.862 57.345 -0.008 0.000 1.260 881 W CB -1.181 28.274 29.460 -0.008 0.000 1.131 881 W HN 0.248 nan 8.180 nan 0.000 0.530 882 G N 0.222 109.160 108.800 0.230 0.000 2.422 882 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 882 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 882 G C 1.787 176.743 174.900 0.093 0.000 1.146 882 G CA 1.704 46.885 45.100 0.134 0.000 0.769 882 G HN 0.249 nan 8.290 nan 0.000 0.547 883 A N 0.272 123.144 122.820 0.086 0.000 1.873 883 A HA 0.017 4.337 4.320 0.000 0.000 0.215 883 A C 2.530 180.150 177.584 0.061 0.000 1.186 883 A CA 2.372 54.445 52.037 0.059 0.000 0.616 883 A CB -0.958 18.070 19.000 0.046 0.000 0.823 883 A HN 0.274 nan 8.150 nan 0.000 0.442 884 T N -0.386 114.219 114.554 0.085 0.000 2.720 884 T HA -0.210 4.140 4.350 0.000 0.000 0.268 884 T C 2.088 176.813 174.700 0.041 0.000 1.037 884 T CA 1.744 63.883 62.100 0.066 0.000 1.144 884 T CB -0.252 68.670 68.868 0.092 0.000 0.864 884 T HN 0.605 nan 8.240 nan 0.000 0.444 885 Q N 0.165 119.994 119.800 0.048 0.000 2.030 885 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 885 Q C 2.329 178.342 176.000 0.021 0.000 0.986 885 Q CA 1.387 57.205 55.803 0.025 0.000 0.843 885 Q CB -0.327 28.434 28.738 0.039 0.000 0.904 885 Q HN 0.477 nan 8.270 nan 0.000 0.420 886 L N -0.173 121.068 121.223 0.030 0.000 2.046 886 L HA -0.195 4.145 4.340 0.000 0.000 0.208 886 L C 2.173 179.052 176.870 0.016 0.000 1.077 886 L CA 1.029 55.882 54.840 0.022 0.000 0.747 886 L CB -0.177 41.895 42.059 0.022 0.000 0.896 886 L HN 0.132 nan 8.230 nan 0.000 0.432 887 V N -0.006 119.919 119.914 0.019 0.000 2.343 887 V HA -0.292 3.828 4.120 0.000 0.000 0.247 887 V C 2.491 178.593 176.094 0.013 0.000 1.051 887 V CA 2.035 64.345 62.300 0.016 0.000 1.036 887 V CB -0.570 31.264 31.823 0.019 0.000 0.654 887 V HN 0.545 nan 8.190 nan 0.000 0.451 888 E N 0.847 121.053 120.200 0.009 0.000 2.077 888 E HA -0.170 4.180 4.350 0.000 0.000 0.193 888 E C 2.100 178.700 176.600 0.000 0.000 0.989 888 E CA 1.642 58.044 56.400 0.003 0.000 0.800 888 E CB -0.458 29.235 29.700 -0.010 0.000 0.746 888 E HN 0.507 nan 8.360 nan 0.000 0.452 889 A N 0.817 123.635 122.820 -0.003 0.000 1.902 889 A HA -0.033 4.287 4.320 0.000 0.000 0.217 889 A C 2.449 180.022 177.584 -0.019 0.000 1.181 889 A CA 2.055 54.086 52.037 -0.011 0.000 0.623 889 A CB -1.057 17.942 19.000 -0.003 0.000 0.818 889 A HN 0.409 nan 8.150 nan 0.000 0.443 890 A N 0.049 122.865 122.820 -0.006 0.000 1.858 890 A HA -0.196 4.124 4.320 0.000 0.000 0.216 890 A C 1.821 179.396 177.584 -0.014 0.000 1.190 890 A CA 2.129 54.161 52.037 -0.009 0.000 0.617 890 A CB -0.904 18.099 19.000 0.006 0.000 0.827 890 A HN 0.583 nan 8.150 nan 0.000 0.443 891 D N -0.653 119.752 120.400 0.009 0.000 2.133 891 D HA -0.209 4.431 4.640 0.000 0.000 0.192 891 D C 1.941 178.289 176.300 0.081 0.000 1.001 891 D CA 1.801 55.824 54.000 0.038 0.000 0.844 891 D CB 0.065 40.905 40.800 0.066 0.000 0.944 891 D HN 0.209 nan 8.370 nan 0.000 0.447 892 K N 0.180 120.626 120.400 0.077 0.000 2.025 892 K HA -0.077 4.243 4.320 0.000 0.000 0.207 892 K C 2.235 178.834 176.600 -0.002 0.000 1.049 892 K CA 0.611 56.960 56.287 0.103 0.000 0.933 892 K CB -1.047 31.467 32.500 0.023 0.000 0.714 892 K HN 0.224 nan 8.250 nan 0.000 0.438 893 V N 1.041 120.885 119.914 -0.116 0.000 2.379 893 V HA -0.161 3.959 4.120 0.000 0.000 0.245 893 V C 2.220 178.167 176.094 -0.246 0.000 1.044 893 V CA 1.254 63.385 62.300 -0.282 0.000 1.036 893 V CB -0.001 31.491 31.823 -0.553 0.000 0.664 893 V HN -0.009 nan 8.190 nan 0.000 0.453 894 V N 0.006 119.828 119.914 -0.154 0.000 2.283 894 V HA -0.146 3.974 4.120 0.000 0.000 0.243 894 V C 2.166 178.179 176.094 -0.135 0.000 1.039 894 V CA 2.332 64.570 62.300 -0.104 0.000 1.016 894 V CB -0.389 31.400 31.823 -0.057 0.000 0.650 894 V HN 0.490 nan 8.190 nan 0.000 0.449 895 L N -1.789 119.313 121.223 -0.202 0.000 2.585 895 L HA 0.234 4.574 4.340 0.000 0.000 0.226 895 L C 1.283 177.693 176.870 -0.767 0.000 1.113 895 L CA 0.131 54.716 54.840 -0.425 0.000 0.876 895 L CB -0.177 41.607 42.059 -0.458 0.000 1.072 895 L HN 0.449 nan 8.230 nan 0.000 0.468 896 H N -1.269 117.770 119.070 -0.051 0.000 4.258 896 H HA 0.265 4.821 4.556 0.000 0.000 0.430 896 H C 0.477 175.770 175.328 -0.059 0.000 1.305 896 H CA 0.443 56.464 56.048 -0.046 0.000 0.912 896 H CB 0.427 30.163 29.762 -0.043 0.000 0.937 896 H HN -0.167 nan 8.280 nan 0.000 0.783 897 T N -1.053 113.562 114.554 0.101 0.000 3.215 897 T HA 0.348 4.698 4.350 0.000 0.000 0.271 897 T C 0.813 175.498 174.700 -0.025 0.000 1.012 897 T CA -0.134 61.974 62.100 0.014 0.000 0.899 897 T CB -0.524 68.355 68.868 0.020 0.000 1.089 897 T HN 0.592 nan 8.240 nan 0.000 0.552 898 G N 0.938 109.712 108.800 -0.043 0.000 2.634 898 G HA2 0.403 4.364 3.960 0.000 0.000 0.255 898 G HA3 0.403 4.364 3.960 0.000 0.000 0.255 898 G C -0.488 174.326 174.900 -0.143 0.000 1.205 898 G CA -0.765 44.289 45.100 -0.077 0.000 0.884 898 G HN 0.421 nan 8.290 nan 0.000 0.549 899 K N -0.204 120.135 120.400 -0.102 0.000 2.172 899 K HA 0.199 4.519 4.320 0.000 0.000 0.276 899 K C 0.356 176.896 176.600 -0.101 0.000 1.013 899 K CA -0.471 55.767 56.287 -0.081 0.000 0.913 899 K CB 1.090 33.588 32.500 -0.004 0.000 1.055 899 K HN 0.537 nan 8.250 nan 0.000 0.461 900 Y N 1.566 121.873 120.300 0.012 0.000 2.293 900 Y HA -0.197 4.354 4.550 0.001 0.000 0.291 900 Y C 1.709 177.617 175.900 0.013 0.000 1.137 900 Y CA 1.308 59.414 58.100 0.009 0.000 1.202 900 Y CB 0.093 38.557 38.460 0.007 0.000 0.990 900 Y HN 0.716 nan 8.280 nan 0.000 0.537 901 E N -0.114 120.184 120.200 0.163 0.000 2.118 901 E HA -0.239 4.111 4.350 0.000 0.000 0.195 901 E C 2.009 178.659 176.600 0.082 0.000 0.992 901 E CA 1.477 57.943 56.400 0.110 0.000 0.804 901 E CB -0.142 29.608 29.700 0.083 0.000 0.741 901 E HN 0.348 nan 8.360 nan 0.000 0.458 902 E N 0.098 120.330 120.200 0.053 0.000 2.106 902 E HA -0.125 4.225 4.350 0.000 0.000 0.192 902 E C 1.719 178.341 176.600 0.038 0.000 0.984 902 E CA 0.437 56.858 56.400 0.035 0.000 0.806 902 E CB -0.154 29.550 29.700 0.007 0.000 0.750 902 E HN 0.219 nan 8.360 nan 0.000 0.458 903 L N 0.295 121.543 121.223 0.041 0.000 2.056 903 L HA -0.018 4.322 4.340 0.000 0.000 0.207 903 L C 2.029 178.917 176.870 0.029 0.000 1.078 903 L CA 1.530 56.393 54.840 0.038 0.000 0.749 903 L CB -0.487 41.609 42.059 0.062 0.000 0.901 903 L HN 0.247 nan 8.230 nan 0.000 0.433 904 I N -1.512 119.087 120.570 0.049 0.000 2.208 904 I HA -0.297 3.873 4.170 0.000 0.000 0.245 904 I C 2.305 178.447 176.117 0.043 0.000 1.097 904 I CA 1.305 62.610 61.300 0.009 0.000 1.363 904 I CB -0.305 37.739 38.000 0.074 0.000 1.051 904 I HN 0.093 nan 8.210 nan 0.000 0.413 905 V N 0.086 120.076 119.914 0.126 0.000 2.295 905 V HA -0.318 3.802 4.120 0.000 0.000 0.246 905 V C 2.510 178.674 176.094 0.117 0.000 1.049 905 V CA 1.836 64.240 62.300 0.174 0.000 1.024 905 V CB -0.690 31.198 31.823 0.109 0.000 0.648 905 V HN 0.564 nan 8.190 nan 0.000 0.447 906 C N -0.201 119.135 119.300 0.060 0.000 2.419 906 C HA -0.099 4.361 4.460 0.000 0.000 0.281 906 C C 3.090 178.096 174.990 0.026 0.000 1.336 906 C CA 1.196 60.242 59.018 0.045 0.000 1.770 906 C CB -1.151 26.607 27.740 0.030 0.000 1.929 906 C HN 0.599 nan 8.230 nan 0.000 0.509 907 S N -0.487 115.198 115.700 -0.024 0.000 2.371 907 S HA -0.125 4.345 4.470 0.000 0.000 0.224 907 S C 1.712 176.263 174.600 -0.081 0.000 1.029 907 S CA 1.013 59.164 58.200 -0.081 0.000 0.978 907 S CB -0.418 62.686 63.200 -0.160 0.000 0.833 907 S HN 0.673 nan 8.310 nan 0.000 0.466 908 H N 1.702 120.788 119.070 0.027 0.000 2.321 908 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 908 H C 2.151 177.495 175.328 0.027 0.000 1.087 908 H CA 1.416 57.478 56.048 0.025 0.000 1.319 908 H CB -0.319 29.457 29.762 0.023 0.000 1.379 908 H HN 0.554 nan 8.280 nan 0.000 0.501 909 E N 0.225 120.520 120.200 0.159 0.000 2.106 909 E HA -0.110 4.240 4.350 0.000 0.000 0.192 909 E C 2.303 178.951 176.600 0.079 0.000 0.984 909 E CA 0.476 56.939 56.400 0.106 0.000 0.806 909 E CB -0.018 29.737 29.700 0.091 0.000 0.750 909 E HN 0.377 nan 8.360 nan 0.000 0.458 910 I N 0.815 121.424 120.570 0.064 0.000 2.439 910 I HA -0.188 3.982 4.170 0.000 0.000 0.251 910 I C 2.279 178.421 176.117 0.042 0.000 1.139 910 I CA 0.638 61.968 61.300 0.050 0.000 1.438 910 I CB 0.014 38.037 38.000 0.038 0.000 1.085 910 I HN 0.008 nan 8.210 nan 0.000 0.427 911 A N 0.585 123.431 122.820 0.044 0.000 1.930 911 A HA -0.097 4.223 4.320 0.000 0.000 0.217 911 A C 2.451 180.064 177.584 0.048 0.000 1.175 911 A CA 1.482 53.544 52.037 0.042 0.000 0.627 911 A CB -0.817 18.211 19.000 0.047 0.000 0.815 911 A HN 0.511 nan 8.150 nan 0.000 0.443 912 A N -0.518 122.339 122.820 0.061 0.000 1.902 912 A HA -0.056 4.264 4.320 0.000 0.000 0.217 912 A C 2.430 180.038 177.584 0.040 0.000 1.181 912 A CA 2.009 54.078 52.037 0.052 0.000 0.623 912 A CB -0.814 18.221 19.000 0.059 0.000 0.818 912 A HN 0.435 nan 8.150 nan 0.000 0.443 913 S N -0.201 115.524 115.700 0.041 0.000 2.368 913 S HA -0.158 4.312 4.470 0.000 0.000 0.225 913 S C 2.238 176.846 174.600 0.014 0.000 1.030 913 S CA 1.992 60.209 58.200 0.029 0.000 0.999 913 S CB -0.648 62.573 63.200 0.035 0.000 0.844 913 S HN 0.902 nan 8.310 nan 0.000 0.459 914 T N 0.912 115.477 114.554 0.018 0.000 2.821 914 T HA 0.097 4.447 4.350 0.000 0.000 0.267 914 T C 1.937 176.646 174.700 0.016 0.000 1.046 914 T CA 1.019 63.126 62.100 0.012 0.000 1.139 914 T CB -0.546 68.332 68.868 0.015 0.000 0.871 914 T HN 0.326 nan 8.240 nan 0.000 0.454 915 A N 1.426 124.260 122.820 0.023 0.000 1.972 915 A HA -0.126 4.194 4.320 0.000 0.000 0.219 915 A C 2.421 180.019 177.584 0.022 0.000 1.169 915 A CA 1.929 53.981 52.037 0.025 0.000 0.635 915 A CB -0.904 18.113 19.000 0.029 0.000 0.810 915 A HN 0.519 nan 8.150 nan 0.000 0.446 916 Q N -0.653 119.157 119.800 0.017 0.000 2.172 916 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 916 Q C 1.795 177.797 176.000 0.002 0.000 0.964 916 Q CA 1.506 57.316 55.803 0.012 0.000 0.855 916 Q CB -0.485 28.258 28.738 0.007 0.000 0.918 916 Q HN 0.514 nan 8.270 nan 0.000 0.444 917 L N -0.661 120.558 121.223 -0.006 0.000 2.056 917 L HA -0.065 4.275 4.340 0.000 0.000 0.207 917 L C 2.015 178.888 176.870 0.006 0.000 1.078 917 L CA 1.441 56.270 54.840 -0.019 0.000 0.749 917 L CB -0.752 41.291 42.059 -0.026 0.000 0.901 917 L HN 0.118 nan 8.230 nan 0.000 0.433 918 V N 0.261 120.188 119.914 0.021 0.000 2.287 918 V HA -0.317 3.804 4.120 0.000 0.000 0.248 918 V C 2.830 178.958 176.094 0.056 0.000 1.053 918 V CA 1.746 64.071 62.300 0.040 0.000 1.027 918 V CB -1.389 30.456 31.823 0.037 0.000 0.646 918 V HN 0.621 nan 8.190 nan 0.000 0.447 919 A N -0.058 122.791 122.820 0.048 0.000 1.883 919 A HA -0.151 4.169 4.320 0.000 0.000 0.217 919 A C 2.421 180.056 177.584 0.086 0.000 1.186 919 A CA 2.217 54.290 52.037 0.060 0.000 0.624 919 A CB -0.860 18.167 19.000 0.045 0.000 0.822 919 A HN 0.597 nan 8.150 nan 0.000 0.444 920 A N -0.733 122.123 122.820 0.060 0.000 1.933 920 A HA -0.053 4.267 4.320 0.000 0.000 0.218 920 A C 2.421 180.085 177.584 0.135 0.000 1.175 920 A CA 2.081 54.154 52.037 0.059 0.000 0.628 920 A CB -0.702 18.273 19.000 -0.041 0.000 0.814 920 A HN 0.459 nan 8.150 nan 0.000 0.444 921 S N -0.718 115.060 115.700 0.131 0.000 2.371 921 S HA -0.089 4.381 4.470 0.000 0.000 0.224 921 S C 1.964 176.773 174.600 0.348 0.000 1.029 921 S CA 1.275 59.621 58.200 0.245 0.000 0.978 921 S CB -0.192 63.097 63.200 0.147 0.000 0.833 921 S HN 0.679 nan 8.310 nan 0.000 0.466 922 K N 1.575 122.104 120.400 0.214 0.000 2.152 922 K HA -0.092 4.228 4.320 0.000 0.000 0.206 922 K C 1.827 178.523 176.600 0.160 0.000 1.048 922 K CA 0.956 57.338 56.287 0.159 0.000 0.933 922 K CB -0.292 32.267 32.500 0.098 0.000 0.721 922 K HN 0.152 nan 8.250 nan 0.000 0.447 923 V N 1.832 121.876 119.914 0.217 0.000 2.277 923 V HA -0.283 3.837 4.120 0.000 0.000 0.253 923 V C 1.789 177.907 176.094 0.041 0.000 1.067 923 V CA 1.935 64.335 62.300 0.166 0.000 1.047 923 V CB -0.316 31.680 31.823 0.289 0.000 0.649 923 V HN 0.312 nan 8.190 nan 0.000 0.447 924 K N -0.517 119.860 120.400 -0.039 0.000 2.446 924 K HA 0.462 4.782 4.320 0.000 0.000 0.203 924 K C 0.348 176.900 176.600 -0.080 0.000 1.027 924 K CA 0.385 56.525 56.287 -0.245 0.000 1.166 924 K CB 0.511 32.522 32.500 -0.814 0.000 0.869 924 K HN 0.500 nan 8.250 nan 0.000 0.504 925 A N 1.368 124.209 122.820 0.035 0.000 2.326 925 A HA 0.632 4.952 4.320 0.000 0.000 0.303 925 A C -0.428 177.192 177.584 0.062 0.000 1.164 925 A CA -0.478 51.617 52.037 0.096 0.000 0.929 925 A CB 0.551 19.612 19.000 0.101 0.000 1.363 925 A HN 0.254 nan 8.150 nan 0.000 0.498 926 N N -0.834 117.846 118.700 -0.033 0.000 3.560 926 N HA 0.070 4.810 4.740 0.000 0.000 0.183 926 N C -0.883 174.101 175.510 -0.878 0.000 1.495 926 N CA 0.523 53.384 53.050 -0.314 0.000 0.793 926 N CB -0.237 38.181 38.487 -0.114 0.000 1.681 926 N HN 0.878 nan 8.380 nan 0.000 0.667 927 K N 0.310 120.427 120.400 -0.472 0.000 3.071 927 K HA -0.290 4.030 4.320 0.000 0.000 0.262 927 K C -0.920 175.393 176.600 -0.478 0.000 0.977 927 K CA 1.464 57.509 56.287 -0.404 0.000 0.721 927 K CB -2.106 30.210 32.500 -0.306 0.000 1.293 927 K HN 0.539 nan 8.250 nan 0.000 0.475 928 H N 0.007 119.036 119.070 -0.067 0.000 3.751 928 H HA 0.602 5.158 4.556 0.000 0.000 0.287 928 H C 0.580 175.873 175.328 -0.058 0.000 1.629 928 H CA -0.201 55.809 56.048 -0.063 0.000 1.526 928 H CB 1.040 30.779 29.762 -0.038 0.000 1.032 928 H HN 0.459 nan 8.280 nan 0.000 0.828 929 S N -0.420 115.381 115.700 0.168 0.000 2.697 929 S HA 0.394 4.864 4.470 0.000 0.000 0.289 929 S C -2.933 171.742 174.600 0.125 0.000 1.149 929 S CA -1.714 56.584 58.200 0.163 0.000 0.850 929 S CB 1.929 65.254 63.200 0.209 0.000 1.151 929 S HN 0.138 nan 8.310 nan 0.000 0.491 930 P HA 0.256 nan 4.420 nan 0.000 0.252 930 P C -1.017 176.420 177.300 0.227 0.000 1.635 930 P CA 0.732 63.924 63.100 0.152 0.000 1.206 930 P CB -1.176 30.573 31.700 0.083 0.000 1.911 931 H N -0.441 118.654 119.070 0.043 0.000 3.259 931 H HA -0.183 4.373 4.556 0.000 0.000 0.268 931 H C 0.871 176.221 175.328 0.037 0.000 0.715 931 H CA 0.033 56.102 56.048 0.036 0.000 0.819 931 H CB -0.560 29.217 29.762 0.025 0.000 1.422 931 H HN 0.217 nan 8.280 nan 0.000 0.290 932 L N 3.080 124.337 121.223 0.057 0.000 2.179 932 L HA -0.036 4.304 4.340 0.000 0.000 0.208 932 L C 2.164 179.061 176.870 0.045 0.000 1.096 932 L CA 1.996 56.864 54.840 0.045 0.000 0.779 932 L CB -0.543 41.512 42.059 -0.006 0.000 0.922 932 L HN 0.719 nan 8.230 nan 0.000 0.443 933 S N -0.574 115.140 115.700 0.023 0.000 2.368 933 S HA -0.232 4.238 4.470 0.000 0.000 0.224 933 S C 2.190 176.851 174.600 0.101 0.000 1.029 933 S CA 0.973 59.199 58.200 0.042 0.000 0.988 933 S CB -0.608 62.598 63.200 0.011 0.000 0.838 933 S HN 0.451 nan 8.310 nan 0.000 0.462 934 R N 1.432 122.042 120.500 0.183 0.000 2.083 934 R HA 0.044 4.384 4.340 0.000 0.000 0.237 934 R C 2.233 178.583 176.300 0.082 0.000 1.137 934 R CA 1.570 57.751 56.100 0.135 0.000 0.951 934 R CB -1.341 29.038 30.300 0.131 0.000 0.851 934 R HN 0.478 nan 8.270 nan 0.000 0.434 935 L N 0.906 122.181 121.223 0.086 0.000 2.017 935 L HA -0.130 4.210 4.340 0.000 0.000 0.208 935 L C 1.981 178.881 176.870 0.050 0.000 1.073 935 L CA 1.885 56.763 54.840 0.063 0.000 0.745 935 L CB -0.655 41.447 42.059 0.070 0.000 0.894 935 L HN 0.335 nan 8.230 nan 0.000 0.432 936 Q N -0.891 118.939 119.800 0.050 0.000 2.170 936 Q HA -0.259 4.081 4.340 0.000 0.000 0.203 936 Q C 2.055 178.076 176.000 0.034 0.000 0.976 936 Q CA 1.589 57.414 55.803 0.038 0.000 0.858 936 Q CB -0.125 28.632 28.738 0.031 0.000 0.907 936 Q HN 0.545 nan 8.270 nan 0.000 0.433 937 E N 0.380 120.604 120.200 0.039 0.000 2.072 937 E HA -0.118 4.232 4.350 0.000 0.000 0.190 937 E C 1.797 178.413 176.600 0.027 0.000 0.982 937 E CA 1.087 57.506 56.400 0.033 0.000 0.803 937 E CB -0.423 29.299 29.700 0.037 0.000 0.755 937 E HN 0.292 nan 8.360 nan 0.000 0.453 938 C N -0.001 119.316 119.300 0.029 0.000 2.413 938 C HA -0.087 4.373 4.460 0.000 0.000 0.277 938 C C 2.953 177.956 174.990 0.022 0.000 1.265 938 C CA 1.309 60.341 59.018 0.023 0.000 1.752 938 C CB -1.206 26.549 27.740 0.024 0.000 1.998 938 C HN 0.524 nan 8.230 nan 0.000 0.489 939 S N -0.135 115.580 115.700 0.025 0.000 2.368 939 S HA -0.125 4.345 4.470 0.000 0.000 0.224 939 S C 2.031 176.644 174.600 0.023 0.000 1.029 939 S CA 1.228 59.443 58.200 0.024 0.000 0.988 939 S CB -0.182 63.034 63.200 0.027 0.000 0.838 939 S HN 0.629 nan 8.310 nan 0.000 0.462 940 R N 0.120 120.633 120.500 0.022 0.000 2.081 940 R HA -0.044 4.296 4.340 0.000 0.000 0.235 940 R C 2.466 178.776 176.300 0.017 0.000 1.131 940 R CA 1.921 58.033 56.100 0.020 0.000 0.960 940 R CB -1.009 29.302 30.300 0.019 0.000 0.856 940 R HN 0.353 nan 8.270 nan 0.000 0.436 941 T N 0.767 115.331 114.554 0.016 0.000 2.746 941 T HA -0.099 4.251 4.350 0.000 0.000 0.267 941 T C 2.031 176.738 174.700 0.011 0.000 1.039 941 T CA 1.331 63.439 62.100 0.013 0.000 1.142 941 T CB -0.191 68.684 68.868 0.011 0.000 0.866 941 T HN -0.008 nan 8.240 nan 0.000 0.444 942 V N 2.614 122.536 119.914 0.013 0.000 2.295 942 V HA -0.188 3.932 4.120 0.000 0.000 0.246 942 V C 2.442 178.543 176.094 0.012 0.000 1.049 942 V CA 1.513 63.820 62.300 0.012 0.000 1.024 942 V CB -0.621 31.211 31.823 0.014 0.000 0.648 942 V HN 0.462 nan 8.190 nan 0.000 0.447 943 N N 0.220 118.930 118.700 0.018 0.000 2.104 943 N HA -0.186 4.554 4.740 0.000 0.000 0.190 943 N C 1.835 177.355 175.510 0.016 0.000 1.024 943 N CA 1.589 54.652 53.050 0.022 0.000 0.853 943 N CB -0.279 38.225 38.487 0.028 0.000 1.008 943 N HN 0.615 nan 8.380 nan 0.000 0.424 944 E N 0.366 120.574 120.200 0.013 0.000 2.072 944 E HA -0.047 4.303 4.350 0.000 0.000 0.191 944 E C 2.006 178.607 176.600 0.002 0.000 0.985 944 E CA 0.589 56.995 56.400 0.009 0.000 0.801 944 E CB 0.101 29.806 29.700 0.009 0.000 0.750 944 E HN 0.174 nan 8.360 nan 0.000 0.452 945 R N 0.408 120.909 120.500 0.001 0.000 2.096 945 R HA -0.060 4.280 4.340 0.000 0.000 0.235 945 R C 2.181 178.473 176.300 -0.014 0.000 1.127 945 R CA 1.183 57.281 56.100 -0.004 0.000 0.968 945 R CB -0.720 29.579 30.300 -0.002 0.000 0.861 945 R HN 0.167 nan 8.270 nan 0.000 0.440 946 A N 1.108 123.919 122.820 -0.016 0.000 1.873 946 A HA -0.047 4.273 4.320 0.000 0.000 0.215 946 A C 2.383 179.930 177.584 -0.062 0.000 1.186 946 A CA 1.763 53.775 52.037 -0.041 0.000 0.616 946 A CB -0.590 18.390 19.000 -0.033 0.000 0.823 946 A HN 0.329 nan 8.150 nan 0.000 0.442 947 A N 0.215 123.016 122.820 -0.031 0.000 1.972 947 A HA -0.194 4.126 4.320 0.000 0.000 0.219 947 A C 1.916 179.486 177.584 -0.024 0.000 1.169 947 A CA 1.744 53.768 52.037 -0.022 0.000 0.635 947 A CB -0.610 18.395 19.000 0.009 0.000 0.810 947 A HN 0.559 nan 8.150 nan 0.000 0.446 948 N N 0.215 118.903 118.700 -0.020 0.000 2.120 948 N HA -0.117 4.623 4.740 0.000 0.000 0.188 948 N C 1.751 177.246 175.510 -0.024 0.000 1.024 948 N CA 1.595 54.635 53.050 -0.017 0.000 0.852 948 N CB -0.604 37.876 38.487 -0.011 0.000 1.003 948 N HN 0.261 nan 8.380 nan 0.000 0.424 949 V N 1.113 121.008 119.914 -0.031 0.000 2.287 949 V HA -0.176 3.945 4.120 0.000 0.000 0.248 949 V C 2.470 178.540 176.094 -0.040 0.000 1.053 949 V CA 1.194 63.475 62.300 -0.031 0.000 1.027 949 V CB -0.511 31.290 31.823 -0.037 0.000 0.646 949 V HN 0.060 nan 8.190 nan 0.000 0.447 950 V N 0.206 120.078 119.914 -0.070 0.000 2.343 950 V HA -0.261 3.859 4.120 0.000 0.000 0.247 950 V C 2.668 178.743 176.094 -0.032 0.000 1.051 950 V CA 2.012 64.270 62.300 -0.070 0.000 1.036 950 V CB -1.108 30.642 31.823 -0.122 0.000 0.654 950 V HN 0.570 nan 8.190 nan 0.000 0.451 951 A N -0.135 122.670 122.820 -0.026 0.000 1.898 951 A HA -0.183 4.137 4.320 0.000 0.000 0.216 951 A C 2.466 180.031 177.584 -0.032 0.000 1.181 951 A CA 2.190 54.214 52.037 -0.021 0.000 0.620 951 A CB -0.653 18.339 19.000 -0.014 0.000 0.819 951 A HN 0.537 nan 8.150 nan 0.000 0.442 952 S N -0.269 115.412 115.700 -0.032 0.000 2.383 952 S HA -0.110 4.360 4.470 0.000 0.000 0.227 952 S C 1.968 176.530 174.600 -0.064 0.000 1.026 952 S CA 1.656 59.833 58.200 -0.039 0.000 0.981 952 S CB -0.551 62.634 63.200 -0.024 0.000 0.818 952 S HN 0.684 nan 8.310 nan 0.000 0.472 953 T N 2.508 117.032 114.554 -0.050 0.000 2.737 953 T HA -0.042 4.308 4.350 0.000 0.000 0.265 953 T C 1.789 176.397 174.700 -0.153 0.000 1.038 953 T CA 1.104 63.158 62.100 -0.076 0.000 1.144 953 T CB -0.185 68.696 68.868 0.023 0.000 0.866 953 T HN 0.391 nan 8.240 nan 0.000 0.434 954 K N 1.043 121.393 120.400 -0.083 0.000 2.026 954 K HA -0.080 4.240 4.320 0.000 0.000 0.208 954 K C 2.784 179.320 176.600 -0.108 0.000 1.048 954 K CA 1.429 57.669 56.287 -0.079 0.000 0.929 954 K CB -0.352 32.129 32.500 -0.032 0.000 0.713 954 K HN 0.206 nan 8.250 nan 0.000 0.439 955 S N 0.294 115.939 115.700 -0.091 0.000 2.359 955 S HA -0.143 4.327 4.470 0.000 0.000 0.224 955 S C 2.141 176.665 174.600 -0.127 0.000 1.035 955 S CA 1.711 59.860 58.200 -0.086 0.000 1.018 955 S CB -0.616 62.547 63.200 -0.061 0.000 0.876 955 S HN 0.473 nan 8.310 nan 0.000 0.448 956 G N 0.254 108.947 108.800 -0.178 0.000 2.422 956 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 956 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 956 G C 1.432 176.116 174.900 -0.360 0.000 1.146 956 G CA 0.934 45.890 45.100 -0.240 0.000 0.769 956 G HN 0.642 nan 8.290 nan 0.000 0.547 957 Q N 0.534 120.034 119.800 -0.500 0.000 2.124 957 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 957 Q C 2.543 178.427 176.000 -0.194 0.000 0.977 957 Q CA 1.815 57.330 55.803 -0.479 0.000 0.850 957 Q CB -0.166 28.346 28.738 -0.376 0.000 0.901 957 Q HN 0.826 nan 8.270 nan 0.000 0.429 958 E N -0.228 119.888 120.200 -0.141 0.000 2.047 958 E HA -0.257 4.093 4.350 0.000 0.000 0.191 958 E C 1.945 178.508 176.600 -0.062 0.000 0.987 958 E CA 1.099 57.453 56.400 -0.076 0.000 0.799 958 E CB -0.350 29.316 29.700 -0.058 0.000 0.752 958 E HN 0.423 nan 8.360 nan 0.000 0.449 959 Q N 0.728 120.484 119.800 -0.073 0.000 2.077 959 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 959 Q C 2.448 178.426 176.000 -0.037 0.000 0.989 959 Q CA 2.012 57.785 55.803 -0.049 0.000 0.853 959 Q CB -0.281 28.426 28.738 -0.052 0.000 0.907 959 Q HN 0.433 nan 8.270 nan 0.000 0.418 960 I N 0.859 121.400 120.570 -0.048 0.000 2.335 960 I HA -0.264 3.906 4.170 0.000 0.000 0.251 960 I C 1.559 177.678 176.117 0.004 0.000 1.129 960 I CA 1.219 62.513 61.300 -0.010 0.000 1.402 960 I CB -0.326 37.681 38.000 0.011 0.000 1.069 960 I HN 0.248 nan 8.210 nan 0.000 0.424 961 E N 0.463 120.658 120.200 -0.008 0.000 2.511 961 E HA -0.041 4.309 4.350 0.000 0.000 0.196 961 E C 0.136 176.736 176.600 0.001 0.000 1.066 961 E CA 0.114 56.516 56.400 0.003 0.000 0.871 961 E CB 0.013 29.713 29.700 0.000 0.000 0.863 961 E HN 0.506 nan 8.360 nan 0.000 0.520 962 D N 0.000 120.397 120.400 -0.004 0.000 6.856 962 D HA 0.000 4.640 4.640 0.000 0.000 0.175 962 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 962 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683