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 2bt4_1_E DATA FIRST_RESID 802 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 802 R HA 0.000 nan 4.340 nan 0.000 0.208 802 R C 0.000 176.311 176.300 0.019 0.000 0.893 802 R CA 0.000 56.111 56.100 0.018 0.000 0.921 802 R CB 0.000 30.309 30.300 0.014 0.000 0.687 803 S N 0.077 115.786 115.700 0.014 0.000 2.730 803 S HA 0.358 4.829 4.470 0.001 0.000 0.284 803 S C 0.998 175.610 174.600 0.019 0.000 1.153 803 S CA -0.783 57.427 58.200 0.017 0.000 0.995 803 S CB 1.054 64.263 63.200 0.015 0.000 1.058 803 S HN 0.512 nan 8.310 nan 0.000 0.552 804 L N 0.944 122.183 121.223 0.026 0.000 2.131 804 L HA 0.043 4.383 4.340 0.001 0.000 0.210 804 L C 2.775 179.658 176.870 0.021 0.000 1.092 804 L CA 1.991 56.850 54.840 0.031 0.000 0.759 804 L CB -1.105 40.983 42.059 0.048 0.000 0.903 804 L HN 0.967 nan 8.230 nan 0.000 0.435 805 A N -0.895 121.936 122.820 0.018 0.000 2.014 805 A HA -0.117 4.204 4.320 0.001 0.000 0.218 805 A C 1.976 179.559 177.584 -0.000 0.000 1.163 805 A CA 1.505 53.548 52.037 0.011 0.000 0.652 805 A CB -0.329 18.678 19.000 0.011 0.000 0.808 805 A HN 0.472 nan 8.150 nan 0.000 0.449 806 N N -0.693 118.005 118.700 -0.004 0.000 2.356 806 N HA 0.313 5.054 4.740 0.001 0.000 0.178 806 N C 0.138 175.628 175.510 -0.033 0.000 1.075 806 N CA 1.012 54.053 53.050 -0.014 0.000 0.889 806 N CB 0.469 38.950 38.487 -0.009 0.000 0.999 806 N HN 0.447 nan 8.380 nan 0.000 0.464 807 A N 0.826 123.624 122.820 -0.037 0.000 2.574 807 A HA 0.607 4.928 4.320 0.001 0.000 0.297 807 A C -2.827 174.716 177.584 -0.068 0.000 1.062 807 A CA -1.153 50.835 52.037 -0.082 0.000 0.686 807 A CB 1.812 20.769 19.000 -0.072 0.000 1.285 807 A HN -0.184 nan 8.150 nan 0.000 0.403 808 P HA 0.459 nan 4.420 nan 0.000 0.276 808 P C -0.601 176.754 177.300 0.091 0.000 1.244 808 P CA -0.198 62.886 63.100 -0.026 0.000 0.801 808 P CB 0.590 32.264 31.700 -0.045 0.000 1.006 809 I N 1.646 122.292 120.570 0.127 0.000 2.416 809 I HA 0.164 4.335 4.170 0.001 0.000 0.288 809 I C 1.007 177.242 176.117 0.196 0.000 1.051 809 I CA -0.541 60.850 61.300 0.152 0.000 1.375 809 I CB 0.527 38.594 38.000 0.112 0.000 1.407 809 I HN 0.271 nan 8.210 nan 0.000 0.516 810 M N 8.403 128.099 119.600 0.160 0.000 2.162 810 M HA 0.396 4.877 4.480 0.001 0.000 0.356 810 M C -0.816 175.473 176.300 -0.018 0.000 1.303 810 M CA 0.440 55.737 55.300 -0.006 0.000 1.116 810 M CB 0.245 32.678 32.600 -0.278 0.000 1.632 810 M HN 0.334 nan 8.290 nan 0.000 0.469 811 I N 7.225 127.770 120.570 -0.041 0.000 2.382 811 I HA 0.324 4.494 4.170 0.001 0.000 0.285 811 I C -1.147 174.806 176.117 -0.273 0.000 1.007 811 I CA -0.519 60.731 61.300 -0.083 0.000 1.142 811 I CB 0.745 38.769 38.000 0.041 0.000 1.289 811 I HN 0.602 nan 8.210 nan 0.000 0.453 812 L N 6.784 127.906 121.223 -0.169 0.000 2.322 812 L HA 0.529 4.869 4.340 0.001 0.000 0.281 812 L C -0.344 176.468 176.870 -0.097 0.000 1.014 812 L CA -0.571 54.199 54.840 -0.116 0.000 0.815 812 L CB 1.426 43.494 42.059 0.014 0.000 1.247 812 L HN 0.574 nan 8.230 nan 0.000 0.421 813 N N 1.824 120.473 118.700 -0.085 0.000 2.314 813 N HA 0.418 5.158 4.740 0.001 0.000 0.294 813 N C -0.131 175.411 175.510 0.053 0.000 1.029 813 N CA -0.297 52.741 53.050 -0.020 0.000 0.845 813 N CB 2.814 41.258 38.487 -0.070 0.000 1.321 813 N HN 0.752 nan 8.380 nan 0.000 0.481 814 G N 1.358 110.185 108.800 0.045 0.000 2.509 814 G HA2 0.367 4.327 3.960 0.001 0.000 0.269 814 G HA3 0.367 4.327 3.960 0.001 0.000 0.269 814 G C -2.518 172.363 174.900 -0.031 0.000 1.416 814 G CA -0.920 44.207 45.100 0.045 0.000 1.052 814 G HN 0.278 nan 8.290 nan 0.000 0.542 815 P HA 0.030 nan 4.420 nan 0.000 0.266 815 P C -0.207 177.020 177.300 -0.123 0.000 1.195 815 P CA 0.253 63.247 63.100 -0.178 0.000 0.768 815 P CB 0.802 32.263 31.700 -0.398 0.000 0.838 816 N N 0.029 118.681 118.700 -0.081 0.000 2.967 816 N HA -0.163 4.578 4.740 0.001 0.000 0.218 816 N C 1.039 176.512 175.510 -0.062 0.000 0.870 816 N CA 0.920 53.929 53.050 -0.069 0.000 1.030 816 N CB -1.643 36.791 38.487 -0.087 0.000 1.027 816 N HN 0.419 nan 8.380 nan 0.000 0.603 817 L N 1.894 123.092 121.223 -0.042 0.000 2.465 817 L HA -0.047 4.294 4.340 0.001 0.000 0.224 817 L C 2.110 178.985 176.870 0.007 0.000 1.145 817 L CA 1.015 55.840 54.840 -0.025 0.000 0.834 817 L CB -0.414 41.656 42.059 0.019 0.000 0.944 817 L HN 0.332 nan 8.230 nan 0.000 0.451 818 N N 1.274 119.986 118.700 0.020 0.000 2.272 818 N HA -0.223 4.517 4.740 0.001 0.000 0.185 818 N C 1.410 176.926 175.510 0.011 0.000 1.014 818 N CA 1.405 54.476 53.050 0.034 0.000 0.870 818 N CB -0.434 38.078 38.487 0.042 0.000 0.975 818 N HN 0.420 nan 8.380 nan 0.000 0.433 819 L N 0.305 121.519 121.223 -0.014 0.000 2.611 819 L HA 0.262 4.603 4.340 0.001 0.000 0.229 819 L C 0.498 177.346 176.870 -0.036 0.000 1.137 819 L CA -0.675 54.152 54.840 -0.021 0.000 0.901 819 L CB -0.268 41.775 42.059 -0.027 0.000 1.098 819 L HN 0.049 nan 8.230 nan 0.000 0.456 820 L N 1.293 122.490 121.223 -0.043 0.000 2.559 820 L HA 0.172 4.513 4.340 0.001 0.000 0.282 820 L C 1.216 178.078 176.870 -0.014 0.000 1.232 820 L CA 1.649 56.459 54.840 -0.050 0.000 0.885 820 L CB 0.434 42.478 42.059 -0.025 0.000 1.131 820 L HN 0.354 nan 8.230 nan 0.000 0.498 821 G N 2.472 111.276 108.800 0.007 0.000 2.254 821 G HA2 -0.283 3.677 3.960 0.001 0.000 0.225 821 G HA3 -0.283 3.677 3.960 0.001 0.000 0.225 821 G C 0.841 175.755 174.900 0.022 0.000 1.003 821 G CA 0.436 45.548 45.100 0.022 0.000 0.622 821 G HN 0.628 nan 8.290 nan 0.000 0.507 822 Q N 0.049 119.856 119.800 0.013 0.000 2.424 822 Q HA 0.216 4.556 4.340 0.001 0.000 0.204 822 Q C 1.215 177.230 176.000 0.025 0.000 0.933 822 Q CA 1.059 56.871 55.803 0.014 0.000 0.929 822 Q CB 0.288 29.029 28.738 0.005 0.000 1.037 822 Q HN 0.831 nan 8.270 nan 0.000 0.511 823 R N -2.029 118.496 120.500 0.042 0.000 2.728 823 R HA 0.212 4.553 4.340 0.001 0.000 0.274 823 R C -1.164 175.207 176.300 0.119 0.000 1.030 823 R CA -0.865 55.272 56.100 0.063 0.000 0.876 823 R CB 0.504 30.835 30.300 0.052 0.000 1.259 823 R HN -0.136 nan 8.270 nan 0.000 0.468 824 Q N -0.270 119.601 119.800 0.118 0.000 2.435 824 Q HA -0.122 4.218 4.340 0.001 0.000 0.312 824 Q C -1.522 174.567 176.000 0.147 0.000 1.333 824 Q CA 0.422 56.312 55.803 0.144 0.000 0.883 824 Q CB -0.776 28.106 28.738 0.240 0.000 1.170 824 Q HN 0.546 nan 8.270 nan 0.000 0.443 825 P HA -0.186 nan 4.420 nan 0.000 0.219 825 P C 0.530 177.855 177.300 0.041 0.000 1.146 825 P CA 1.446 64.594 63.100 0.081 0.000 0.808 825 P CB 0.187 31.919 31.700 0.053 0.000 0.779 826 E N -0.476 119.732 120.200 0.013 0.000 2.268 826 E HA -0.077 4.274 4.350 0.001 0.000 0.195 826 E C 2.000 178.561 176.600 -0.064 0.000 0.995 826 E CA 0.886 57.275 56.400 -0.018 0.000 0.836 826 E CB -0.929 28.758 29.700 -0.022 0.000 0.763 826 E HN 0.350 nan 8.360 nan 0.000 0.491 827 I N -1.564 118.932 120.570 -0.123 0.000 3.039 827 I HA -0.019 4.152 4.170 0.001 0.000 0.270 827 I C 1.096 177.003 176.117 -0.350 0.000 1.150 827 I CA 0.562 61.672 61.300 -0.316 0.000 1.448 827 I CB 0.231 37.907 38.000 -0.540 0.000 1.197 827 I HN 0.012 nan 8.210 nan 0.000 0.450 828 Y N 0.905 121.223 120.300 0.030 0.000 2.445 828 Y HA 0.450 5.000 4.550 0.000 0.000 0.247 828 Y C 1.173 177.095 175.900 0.038 0.000 1.129 828 Y CA 0.183 58.308 58.100 0.042 0.000 1.251 828 Y CB 0.710 39.198 38.460 0.046 0.000 1.176 828 Y HN 0.177 nan 8.280 nan 0.000 0.522 829 G N 0.731 109.615 108.800 0.140 0.000 2.756 829 G HA2 -0.216 3.745 3.960 0.001 0.000 0.678 829 G HA3 -0.216 3.745 3.960 0.001 0.000 0.678 829 G C 0.411 175.363 174.900 0.087 0.000 1.349 829 G CA -0.091 45.064 45.100 0.092 0.000 0.847 829 G HN 0.470 nan 8.290 nan 0.000 0.548 830 S N -0.817 114.914 115.700 0.051 0.000 2.629 830 S HA 0.313 4.784 4.470 0.001 0.000 0.236 830 S C 0.166 174.778 174.600 0.020 0.000 1.010 830 S CA 0.669 58.891 58.200 0.037 0.000 0.981 830 S CB 0.374 63.589 63.200 0.026 0.000 0.919 830 S HN 0.656 nan 8.310 nan 0.000 0.514 831 D N 3.735 124.145 120.400 0.017 0.000 2.414 831 D HA 0.204 4.845 4.640 0.001 0.000 0.242 831 D C 0.794 177.089 176.300 -0.009 0.000 1.129 831 D CA 0.654 54.651 54.000 -0.006 0.000 0.885 831 D CB 1.596 42.386 40.800 -0.017 0.000 1.198 831 D HN 0.554 nan 8.370 nan 0.000 0.437 832 T N -0.865 113.673 114.554 -0.027 0.000 2.824 832 T HA 0.151 4.502 4.350 0.001 0.000 0.277 832 T C 1.251 175.923 174.700 -0.047 0.000 0.975 832 T CA -0.793 61.291 62.100 -0.027 0.000 0.966 832 T CB 0.874 69.725 68.868 -0.028 0.000 1.054 832 T HN 0.135 nan 8.240 nan 0.000 0.533 833 L N 1.061 122.271 121.223 -0.023 0.000 2.141 833 L HA 0.193 4.533 4.340 0.001 0.000 0.209 833 L C 2.764 179.570 176.870 -0.106 0.000 1.094 833 L CA 2.036 56.875 54.840 -0.001 0.000 0.763 833 L CB -1.386 40.732 42.059 0.097 0.000 0.908 833 L HN 0.938 nan 8.230 nan 0.000 0.437 834 A N -0.878 121.878 122.820 -0.107 0.000 1.933 834 A HA -0.212 4.109 4.320 0.001 0.000 0.218 834 A C 1.976 179.426 177.584 -0.223 0.000 1.175 834 A CA 1.850 53.780 52.037 -0.178 0.000 0.628 834 A CB -0.659 18.279 19.000 -0.103 0.000 0.814 834 A HN 0.499 nan 8.150 nan 0.000 0.444 835 D N -0.137 120.167 120.400 -0.161 0.000 2.117 835 D HA -0.111 4.530 4.640 0.001 0.000 0.197 835 D C 2.085 178.259 176.300 -0.210 0.000 0.987 835 D CA 1.514 55.423 54.000 -0.151 0.000 0.829 835 D CB -0.479 40.263 40.800 -0.096 0.000 0.961 835 D HN 0.228 nan 8.370 nan 0.000 0.460 836 V N 1.285 121.050 119.914 -0.248 0.000 2.343 836 V HA -0.240 3.880 4.120 0.001 0.000 0.247 836 V C 2.506 178.308 176.094 -0.487 0.000 1.051 836 V CA 1.855 63.955 62.300 -0.334 0.000 1.036 836 V CB -0.481 31.107 31.823 -0.391 0.000 0.654 836 V HN 0.230 nan 8.190 nan 0.000 0.451 837 E N 0.329 120.030 120.200 -0.831 0.000 2.085 837 E HA -0.241 4.109 4.350 0.001 0.000 0.194 837 E C 2.207 178.490 176.600 -0.529 0.000 0.994 837 E CA 1.466 57.139 56.400 -1.211 0.000 0.801 837 E CB -0.259 28.621 29.700 -1.367 0.000 0.743 837 E HN 0.569 nan 8.360 nan 0.000 0.453 838 A N 1.123 123.726 122.820 -0.362 0.000 1.933 838 A HA -0.135 4.185 4.320 0.001 0.000 0.218 838 A C 2.235 179.730 177.584 -0.147 0.000 1.175 838 A CA 0.970 52.882 52.037 -0.207 0.000 0.628 838 A CB -0.621 18.282 19.000 -0.161 0.000 0.814 838 A HN 0.379 nan 8.150 nan 0.000 0.444 839 L N -0.818 120.316 121.223 -0.148 0.000 2.083 839 L HA -0.231 4.110 4.340 0.001 0.000 0.209 839 L C 2.569 179.412 176.870 -0.045 0.000 1.083 839 L CA 1.313 56.102 54.840 -0.086 0.000 0.752 839 L CB -0.413 41.593 42.059 -0.088 0.000 0.899 839 L HN 0.534 nan 8.230 nan 0.000 0.433 840 C N -1.554 117.709 119.300 -0.061 0.000 2.466 840 C HA -0.088 4.372 4.460 0.001 0.000 0.278 840 C C 2.749 177.757 174.990 0.030 0.000 1.288 840 C CA 0.144 59.184 59.018 0.037 0.000 1.722 840 C CB -0.297 27.512 27.740 0.114 0.000 2.017 840 C HN 0.326 nan 8.230 nan 0.000 0.488 841 V N 1.582 121.479 119.914 -0.028 0.000 2.343 841 V HA -0.250 3.871 4.120 0.001 0.000 0.247 841 V C 2.577 178.669 176.094 -0.002 0.000 1.051 841 V CA 2.237 64.528 62.300 -0.016 0.000 1.036 841 V CB -0.672 31.118 31.823 -0.055 0.000 0.654 841 V HN 0.606 nan 8.190 nan 0.000 0.451 842 K N 0.403 120.794 120.400 -0.015 0.000 2.026 842 K HA -0.187 4.134 4.320 0.001 0.000 0.208 842 K C 2.151 178.765 176.600 0.024 0.000 1.048 842 K CA 1.741 58.025 56.287 -0.006 0.000 0.929 842 K CB -0.341 32.148 32.500 -0.019 0.000 0.713 842 K HN 0.402 nan 8.250 nan 0.000 0.439 843 A N 1.106 123.960 122.820 0.056 0.000 1.898 843 A HA -0.052 4.269 4.320 0.001 0.000 0.216 843 A C 2.364 180.058 177.584 0.183 0.000 1.181 843 A CA 1.767 53.880 52.037 0.126 0.000 0.620 843 A CB -0.801 18.283 19.000 0.141 0.000 0.819 843 A HN 0.516 nan 8.150 nan 0.000 0.442 844 A N -0.025 122.875 122.820 0.133 0.000 1.877 844 A HA 0.139 4.460 4.320 0.001 0.000 0.216 844 A C 2.515 180.163 177.584 0.106 0.000 1.186 844 A CA 2.159 54.278 52.037 0.137 0.000 0.620 844 A CB -1.078 17.982 19.000 0.100 0.000 0.822 844 A HN 1.093 nan 8.150 nan 0.000 0.443 845 A N -0.155 122.695 122.820 0.051 0.000 1.940 845 A HA 0.142 4.462 4.320 0.001 0.000 0.219 845 A C 2.379 179.947 177.584 -0.027 0.000 1.176 845 A CA 1.981 54.025 52.037 0.013 0.000 0.631 845 A CB -0.927 18.070 19.000 -0.004 0.000 0.814 845 A HN 1.163 nan 8.150 nan 0.000 0.446 846 A N -1.824 120.954 122.820 -0.070 0.000 2.216 846 A HA -0.071 4.250 4.320 0.001 0.000 0.214 846 A C 1.427 178.691 177.584 -0.534 0.000 1.160 846 A CA 1.146 53.031 52.037 -0.253 0.000 0.725 846 A CB -0.553 18.290 19.000 -0.262 0.000 0.784 846 A HN 0.673 nan 8.150 nan 0.000 0.472 847 H N -1.858 117.228 119.070 0.027 0.000 2.662 847 H HA 0.299 4.856 4.556 0.001 0.000 0.268 847 H C 1.289 176.630 175.328 0.022 0.000 1.152 847 H CA 0.357 56.421 56.048 0.027 0.000 1.072 847 H CB 0.241 30.025 29.762 0.035 0.000 1.660 847 H HN 0.569 nan 8.280 nan 0.000 0.584 848 G N 1.018 109.859 108.800 0.067 0.000 2.137 848 G HA2 -0.207 3.753 3.960 0.001 0.000 0.237 848 G HA3 -0.207 3.753 3.960 0.001 0.000 0.237 848 G C 0.511 175.442 174.900 0.051 0.000 1.002 848 G CA 0.203 45.331 45.100 0.046 0.000 0.702 848 G HN 0.736 nan 8.290 nan 0.000 0.515 849 G N -1.492 107.347 108.800 0.066 0.000 2.816 849 G HA2 1.003 4.964 3.960 0.001 0.000 0.288 849 G HA3 1.003 4.964 3.960 0.001 0.000 0.288 849 G C -0.201 174.727 174.900 0.047 0.000 1.334 849 G CA 0.556 45.690 45.100 0.057 0.000 0.978 849 G HN 1.334 nan 8.290 nan 0.000 0.493 850 T N -2.870 111.709 114.554 0.041 0.000 2.887 850 T HA 0.754 5.104 4.350 0.001 0.000 0.292 850 T C -0.363 174.372 174.700 0.058 0.000 1.087 850 T CA -0.393 61.730 62.100 0.037 0.000 1.009 850 T CB 1.375 70.252 68.868 0.015 0.000 1.203 850 T HN 1.588 nan 8.240 nan 0.000 0.518 851 V N -1.538 118.417 119.914 0.068 0.000 2.960 851 V HA 0.842 4.962 4.120 0.001 0.000 0.315 851 V C -1.553 174.607 176.094 0.110 0.000 1.087 851 V CA -0.839 61.527 62.300 0.109 0.000 0.982 851 V CB 2.006 33.915 31.823 0.144 0.000 1.039 851 V HN 1.023 nan 8.190 nan 0.000 0.437 852 D N 2.261 122.747 120.400 0.143 0.000 2.420 852 D HA 0.352 4.993 4.640 0.001 0.000 0.255 852 D C -1.525 174.824 176.300 0.083 0.000 1.185 852 D CA -0.210 53.858 54.000 0.112 0.000 0.904 852 D CB 1.134 42.051 40.800 0.195 0.000 1.102 852 D HN 0.586 nan 8.370 nan 0.000 0.534 853 F N 3.799 123.708 119.950 -0.069 0.000 2.415 853 F HA 0.538 5.066 4.527 0.002 0.000 0.348 853 F C -0.129 175.595 175.800 -0.127 0.000 1.119 853 F CA -0.383 57.574 58.000 -0.071 0.000 1.069 853 F CB 0.667 39.637 39.000 -0.050 0.000 1.124 853 F HN 0.143 nan 8.300 nan 0.000 0.472 854 R N 4.192 124.457 120.500 -0.392 0.000 2.740 854 R HA 0.394 4.734 4.340 0.001 0.000 0.273 854 R C -1.623 174.579 176.300 -0.163 0.000 0.998 854 R CA -1.196 54.725 56.100 -0.299 0.000 0.900 854 R CB 2.339 32.171 30.300 -0.780 0.000 1.223 854 R HN 0.513 nan 8.270 nan 0.000 0.466 855 Q N 1.480 121.348 119.800 0.114 0.000 2.359 855 Q HA 0.506 4.846 4.340 0.001 0.000 0.274 855 Q C -1.725 174.485 176.000 0.350 0.000 1.074 855 Q CA -0.263 55.655 55.803 0.192 0.000 0.810 855 Q CB 2.700 31.513 28.738 0.125 0.000 1.342 855 Q HN 0.643 nan 8.270 nan 0.000 0.427 856 S N 2.548 118.404 115.700 0.260 0.000 2.550 856 S HA 0.465 4.936 4.470 0.001 0.000 0.270 856 S C -0.450 174.228 174.600 0.131 0.000 1.145 856 S CA -0.505 57.800 58.200 0.175 0.000 0.852 856 S CB 0.997 64.168 63.200 -0.048 0.000 1.119 856 S HN 0.677 nan 8.310 nan 0.000 0.465 857 N N 1.606 120.389 118.700 0.138 0.000 2.336 857 N HA 0.106 4.847 4.740 0.001 0.000 0.189 857 N C -0.540 174.964 175.510 -0.010 0.000 1.113 857 N CA 0.386 53.441 53.050 0.008 0.000 0.858 857 N CB -0.045 38.378 38.487 -0.107 0.000 0.970 857 N HN 0.584 nan 8.380 nan 0.000 0.471 858 H N 0.427 119.539 119.070 0.070 0.000 2.504 858 H HA 0.094 4.651 4.556 0.001 0.000 0.322 858 H C 0.821 176.088 175.328 -0.102 0.000 1.055 858 H CA -0.234 55.813 56.048 -0.002 0.000 1.231 858 H CB 2.215 31.907 29.762 -0.117 0.000 1.417 858 H HN 0.202 nan 8.280 nan 0.000 0.472 859 E N 3.124 123.210 120.200 -0.191 0.000 2.085 859 E HA -0.128 4.223 4.350 0.001 0.000 0.194 859 E C 1.851 178.261 176.600 -0.317 0.000 0.994 859 E CA 1.270 57.350 56.400 -0.535 0.000 0.801 859 E CB -0.067 29.065 29.700 -0.947 0.000 0.743 859 E HN 0.881 nan 8.360 nan 0.000 0.453 860 G N 0.425 109.088 108.800 -0.228 0.000 2.511 860 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 860 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 860 G C 1.361 176.087 174.900 -0.291 0.000 1.133 860 G CA 0.547 45.512 45.100 -0.225 0.000 0.792 860 G HN 0.365 nan 8.290 nan 0.000 0.539 861 E N 0.044 120.040 120.200 -0.341 0.000 2.106 861 E HA -0.041 4.310 4.350 0.001 0.000 0.192 861 E C 2.383 178.493 176.600 -0.817 0.000 0.984 861 E CA 0.408 56.427 56.400 -0.636 0.000 0.806 861 E CB -0.157 29.096 29.700 -0.746 0.000 0.750 861 E HN 0.436 nan 8.360 nan 0.000 0.458 862 L N 0.144 121.072 121.223 -0.493 0.000 2.046 862 L HA -0.185 4.156 4.340 0.001 0.000 0.208 862 L C 2.499 179.245 176.870 -0.206 0.000 1.077 862 L CA 0.733 55.423 54.840 -0.249 0.000 0.747 862 L CB -0.340 41.662 42.059 -0.094 0.000 0.896 862 L HN 0.110 nan 8.230 nan 0.000 0.432 863 V N -0.219 119.525 119.914 -0.283 0.000 2.295 863 V HA -0.301 3.820 4.120 0.001 0.000 0.246 863 V C 2.138 177.924 176.094 -0.512 0.000 1.049 863 V CA 1.935 64.016 62.300 -0.365 0.000 1.024 863 V CB -0.530 31.082 31.823 -0.351 0.000 0.648 863 V HN 0.432 nan 8.190 nan 0.000 0.447 864 D N -0.906 119.261 120.400 -0.389 0.000 2.104 864 D HA -0.195 4.445 4.640 0.001 0.000 0.194 864 D C 1.933 178.226 176.300 -0.013 0.000 0.994 864 D CA 1.293 55.149 54.000 -0.240 0.000 0.830 864 D CB -0.282 40.395 40.800 -0.207 0.000 0.959 864 D HN 0.519 nan 8.370 nan 0.000 0.452 865 W N 0.921 122.144 121.300 -0.128 0.000 2.402 865 W HA 0.075 4.735 4.660 0.001 0.000 0.286 865 W C 2.292 178.740 176.519 -0.119 0.000 1.221 865 W CA -0.050 57.232 57.345 -0.104 0.000 1.257 865 W CB -0.959 28.441 29.460 -0.101 0.000 1.120 865 W HN 0.048 nan 8.180 nan 0.000 0.551 866 I N -0.973 119.648 120.570 0.084 0.000 2.315 866 I HA -0.296 3.874 4.170 0.001 0.000 0.248 866 I C 2.202 178.389 176.117 0.118 0.000 1.117 866 I CA 1.393 62.716 61.300 0.038 0.000 1.404 866 I CB -0.709 37.286 38.000 -0.008 0.000 1.071 866 I HN 0.035 nan 8.210 nan 0.000 0.419 867 H N -0.045 119.052 119.070 0.046 0.000 2.387 867 H HA -0.195 4.361 4.556 0.001 0.000 0.299 867 H C 2.210 177.570 175.328 0.054 0.000 1.090 867 H CA 1.213 57.285 56.048 0.040 0.000 1.332 867 H CB 0.117 29.898 29.762 0.032 0.000 1.386 867 H HN 0.390 nan 8.280 nan 0.000 0.516 868 E N 1.030 121.348 120.200 0.197 0.000 2.047 868 E HA -0.161 4.190 4.350 0.001 0.000 0.191 868 E C 2.467 179.137 176.600 0.117 0.000 0.987 868 E CA 0.734 57.222 56.400 0.148 0.000 0.799 868 E CB -0.034 29.753 29.700 0.144 0.000 0.752 868 E HN 0.438 nan 8.360 nan 0.000 0.449 869 A N 1.952 124.766 122.820 -0.009 0.000 1.908 869 A HA -0.253 4.068 4.320 0.001 0.000 0.218 869 A C 2.215 179.863 177.584 0.107 0.000 1.181 869 A CA 1.811 53.810 52.037 -0.062 0.000 0.627 869 A CB -0.746 18.162 19.000 -0.155 0.000 0.818 869 A HN 0.313 nan 8.150 nan 0.000 0.445 870 R N -0.467 120.090 120.500 0.095 0.000 2.133 870 R HA -0.140 4.201 4.340 0.001 0.000 0.247 870 R C 1.579 177.932 176.300 0.088 0.000 1.151 870 R CA 1.991 58.144 56.100 0.088 0.000 0.971 870 R CB -0.318 30.034 30.300 0.087 0.000 0.866 870 R HN 0.540 nan 8.270 nan 0.000 0.447 871 L N -0.586 120.700 121.223 0.105 0.000 2.463 871 L HA 0.120 4.460 4.340 0.001 0.000 0.219 871 L C 1.156 178.085 176.870 0.099 0.000 1.088 871 L CA 0.264 55.156 54.840 0.086 0.000 0.849 871 L CB 0.118 42.220 42.059 0.072 0.000 1.012 871 L HN 0.179 nan 8.230 nan 0.000 0.468 872 N N -2.120 116.686 118.700 0.176 0.000 2.166 872 N HA 0.117 4.857 4.740 0.001 0.000 0.213 872 N C -0.221 175.303 175.510 0.024 0.000 1.222 872 N CA 0.087 53.211 53.050 0.124 0.000 0.900 872 N CB 0.905 39.472 38.487 0.133 0.000 1.055 872 N HN 0.258 nan 8.380 nan 0.000 0.515 873 H N -0.823 118.258 119.070 0.019 0.000 2.771 873 H HA 0.249 4.806 4.556 0.001 0.000 0.367 873 H C 1.052 176.391 175.328 0.019 0.000 1.172 873 H CA -0.972 55.085 56.048 0.016 0.000 1.186 873 H CB 1.462 31.232 29.762 0.014 0.000 1.790 873 H HN 0.056 nan 8.280 nan 0.000 0.556 874 C N -0.495 118.883 119.300 0.129 0.000 2.618 874 C HA 0.685 5.145 4.460 0.001 0.000 0.264 874 C C 0.939 175.976 174.990 0.078 0.000 1.334 874 C CA 0.481 59.545 59.018 0.078 0.000 1.731 874 C CB -1.227 26.542 27.740 0.048 0.000 1.852 874 C HN 0.904 nan 8.230 nan 0.000 0.566 875 G N -0.241 108.619 108.800 0.099 0.000 2.338 875 G HA2 0.511 4.472 3.960 0.001 0.000 0.295 875 G HA3 0.511 4.472 3.960 0.001 0.000 0.295 875 G C -1.888 173.047 174.900 0.059 0.000 1.461 875 G CA -0.696 44.444 45.100 0.066 0.000 0.817 875 G HN 0.252 nan 8.290 nan 0.000 0.556 876 I N 0.402 120.991 120.570 0.031 0.000 2.436 876 I HA 0.477 4.648 4.170 0.001 0.000 0.289 876 I C -0.377 175.743 176.117 0.006 0.000 1.010 876 I CA -1.125 60.181 61.300 0.009 0.000 1.098 876 I CB 2.297 40.295 38.000 -0.003 0.000 1.266 876 I HN 0.237 nan 8.210 nan 0.000 0.434 877 V N 7.373 127.290 119.914 0.005 0.000 2.370 877 V HA 0.482 4.603 4.120 0.001 0.000 0.283 877 V C -0.294 175.773 176.094 -0.044 0.000 1.023 877 V CA -0.559 61.734 62.300 -0.011 0.000 0.857 877 V CB 1.894 33.737 31.823 0.034 0.000 0.985 877 V HN 0.530 nan 8.190 nan 0.000 0.443 878 I N 4.632 125.149 120.570 -0.089 0.000 2.478 878 I HA 0.511 4.681 4.170 0.001 0.000 0.287 878 I C -0.832 175.175 176.117 -0.182 0.000 1.042 878 I CA -0.434 60.807 61.300 -0.097 0.000 1.067 878 I CB 1.732 39.700 38.000 -0.053 0.000 1.233 878 I HN 0.597 nan 8.210 nan 0.000 0.431 879 N N 9.288 127.890 118.700 -0.164 0.000 2.527 879 N HA 0.437 5.178 4.740 0.001 0.000 0.236 879 N C -2.287 173.177 175.510 -0.078 0.000 0.999 879 N CA -2.395 50.531 53.050 -0.207 0.000 0.935 879 N CB 1.537 39.945 38.487 -0.131 0.000 1.132 879 N HN 0.340 nan 8.380 nan 0.000 0.511 880 P HA 0.156 nan 4.420 nan 0.000 0.249 880 P C 0.436 177.752 177.300 0.027 0.000 1.229 880 P CA 0.377 63.496 63.100 0.031 0.000 0.788 880 P CB 0.217 31.950 31.700 0.055 0.000 1.072 881 A N 0.845 123.682 122.820 0.029 0.000 5.584 881 A HA -0.291 4.029 4.320 0.001 0.000 0.303 881 A C 2.000 179.557 177.584 -0.045 0.000 1.923 881 A CA 1.616 53.660 52.037 0.012 0.000 0.717 881 A CB -2.124 16.841 19.000 -0.057 0.000 1.281 881 A HN 0.277 nan 8.150 nan 0.000 0.379 882 A N -2.401 120.355 122.820 -0.107 0.000 2.024 882 A HA 0.031 4.352 4.320 0.001 0.000 0.220 882 A C 1.782 179.356 177.584 -0.016 0.000 1.164 882 A CA 2.300 54.321 52.037 -0.026 0.000 0.643 882 A CB -0.804 18.127 19.000 -0.115 0.000 0.806 882 A HN 1.020 nan 8.150 nan 0.000 0.451 883 Y N 0.398 120.710 120.300 0.020 0.000 2.571 883 Y HA -0.117 4.433 4.550 -0.001 0.000 0.294 883 Y C 2.662 178.567 175.900 0.008 0.000 1.141 883 Y CA 0.325 58.437 58.100 0.020 0.000 1.308 883 Y CB -0.114 38.346 38.460 0.000 0.000 1.002 883 Y HN 0.306 nan 8.280 nan 0.000 0.551 884 S N -0.730 114.978 115.700 0.014 0.000 2.383 884 S HA -0.199 4.271 4.470 0.001 0.000 0.229 884 S C 1.299 175.881 174.600 -0.031 0.000 1.030 884 S CA 1.389 59.547 58.200 -0.071 0.000 1.002 884 S CB -0.294 62.763 63.200 -0.239 0.000 0.829 884 S HN 0.589 nan 8.310 nan 0.000 0.467 885 H N 0.367 119.588 119.070 0.250 0.000 2.562 885 H HA 0.169 4.726 4.556 0.002 0.000 0.267 885 H C 2.290 177.827 175.328 0.348 0.000 0.959 885 H CA 1.608 57.800 56.048 0.239 0.000 1.204 885 H CB -0.208 29.698 29.762 0.240 0.000 1.430 885 H HN 0.622 nan 8.280 nan 0.000 0.545 886 T N -3.400 111.413 114.554 0.431 0.000 2.955 886 T HA 0.113 4.464 4.350 0.001 0.000 0.251 886 T C 1.073 175.889 174.700 0.193 0.000 1.002 886 T CA -0.148 62.166 62.100 0.356 0.000 0.970 886 T CB 0.008 69.040 68.868 0.275 0.000 1.091 886 T HN 0.009 nan 8.240 nan 0.000 0.495 887 S N 1.589 117.386 115.700 0.163 0.000 2.592 887 S HA 0.426 4.896 4.470 0.001 0.000 0.305 887 S C 1.133 175.611 174.600 -0.202 0.000 1.118 887 S CA -0.592 57.574 58.200 -0.057 0.000 1.075 887 S CB 0.215 63.386 63.200 -0.049 0.000 1.107 887 S HN 0.274 nan 8.310 nan 0.000 0.503 888 V N 5.035 124.694 119.914 -0.424 0.000 2.626 888 V HA -0.129 3.991 4.120 0.001 0.000 0.252 888 V C 2.593 178.563 176.094 -0.205 0.000 1.067 888 V CA 1.999 64.036 62.300 -0.438 0.000 1.081 888 V CB -1.062 30.471 31.823 -0.482 0.000 0.686 888 V HN 0.873 nan 8.190 nan 0.000 0.468 889 A N 0.120 122.834 122.820 -0.178 0.000 1.902 889 A HA -0.154 4.167 4.320 0.001 0.000 0.217 889 A C 2.170 179.688 177.584 -0.110 0.000 1.181 889 A CA 1.777 53.732 52.037 -0.136 0.000 0.623 889 A CB -0.452 18.451 19.000 -0.161 0.000 0.818 889 A HN 0.498 nan 8.150 nan 0.000 0.443 890 I N -0.725 119.779 120.570 -0.109 0.000 2.353 890 I HA -0.178 3.993 4.170 0.001 0.000 0.248 890 I C 2.362 178.468 176.117 -0.018 0.000 1.119 890 I CA 0.794 62.055 61.300 -0.065 0.000 1.417 890 I CB -0.168 37.806 38.000 -0.043 0.000 1.078 890 I HN 0.406 nan 8.210 nan 0.000 0.421 891 L N 0.875 122.093 121.223 -0.007 0.000 2.012 891 L HA -0.248 4.092 4.340 0.001 0.000 0.210 891 L C 1.880 178.760 176.870 0.017 0.000 1.073 891 L CA 2.072 56.929 54.840 0.029 0.000 0.748 891 L CB -0.887 41.206 42.059 0.055 0.000 0.891 891 L HN 0.157 nan 8.230 nan 0.000 0.431 892 D N -0.130 120.265 120.400 -0.009 0.000 2.144 892 D HA -0.116 4.525 4.640 0.001 0.000 0.199 892 D C 2.208 178.531 176.300 0.038 0.000 0.984 892 D CA 1.457 55.461 54.000 0.007 0.000 0.834 892 D CB -0.161 40.635 40.800 -0.008 0.000 0.955 892 D HN 0.521 nan 8.370 nan 0.000 0.465 893 A N 0.456 123.296 122.820 0.034 0.000 1.877 893 A HA -0.118 4.202 4.320 0.001 0.000 0.216 893 A C 2.352 179.985 177.584 0.082 0.000 1.186 893 A CA 0.934 53.019 52.037 0.079 0.000 0.620 893 A CB -0.761 18.221 19.000 -0.031 0.000 0.822 893 A HN 0.223 nan 8.150 nan 0.000 0.443 894 L N -0.264 120.986 121.223 0.046 0.000 2.141 894 L HA -0.161 4.179 4.340 0.001 0.000 0.209 894 L C 2.103 179.001 176.870 0.046 0.000 1.094 894 L CA 0.882 55.749 54.840 0.045 0.000 0.763 894 L CB -0.602 41.478 42.059 0.035 0.000 0.908 894 L HN 0.334 nan 8.230 nan 0.000 0.437 895 N N -0.240 118.486 118.700 0.043 0.000 2.272 895 N HA -0.161 4.580 4.740 0.001 0.000 0.185 895 N C 1.887 177.418 175.510 0.036 0.000 1.014 895 N CA 1.881 54.954 53.050 0.037 0.000 0.870 895 N CB -0.417 38.089 38.487 0.032 0.000 0.975 895 N HN 0.453 nan 8.380 nan 0.000 0.433 896 T N -2.909 111.672 114.554 0.045 0.000 3.118 896 T HA 0.006 4.357 4.350 0.001 0.000 0.260 896 T C 1.251 175.972 174.700 0.033 0.000 1.139 896 T CA 0.184 62.304 62.100 0.032 0.000 1.085 896 T CB -0.684 68.200 68.868 0.027 0.000 0.934 896 T HN 0.089 nan 8.240 nan 0.000 0.518 897 C N 3.625 122.952 119.300 0.045 0.000 3.057 897 C HA 0.253 4.714 4.460 0.001 0.000 0.563 897 C C 0.472 175.482 174.990 0.033 0.000 1.129 897 C CA -1.595 57.449 59.018 0.043 0.000 1.284 897 C CB -2.246 25.524 27.740 0.050 0.000 1.532 897 C HN 0.497 nan 8.230 nan 0.000 0.631 898 D N 1.101 121.516 120.400 0.026 0.000 2.487 898 D HA 0.209 4.850 4.640 0.001 0.000 0.243 898 D C 1.317 177.630 176.300 0.022 0.000 1.154 898 D CA 1.807 55.819 54.000 0.021 0.000 0.876 898 D CB 0.741 41.550 40.800 0.015 0.000 1.161 898 D HN 0.759 nan 8.370 nan 0.000 0.478 899 G N 2.087 110.900 108.800 0.021 0.000 2.245 899 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 899 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 899 G C 0.332 175.246 174.900 0.024 0.000 0.985 899 G CA 0.155 45.267 45.100 0.020 0.000 0.625 899 G HN 0.484 nan 8.290 nan 0.000 0.536 900 L N 3.143 124.383 121.223 0.029 0.000 2.349 900 L HA 0.601 4.942 4.340 0.001 0.000 0.275 900 L C -1.601 175.286 176.870 0.029 0.000 1.115 900 L CA -2.016 52.844 54.840 0.033 0.000 0.820 900 L CB 0.478 42.561 42.059 0.041 0.000 1.135 900 L HN -0.002 nan 8.230 nan 0.000 0.445 901 P HA 0.187 nan 4.420 nan 0.000 0.276 901 P C -1.390 175.923 177.300 0.023 0.000 1.230 901 P CA -0.102 63.012 63.100 0.023 0.000 0.776 901 P CB 1.109 32.821 31.700 0.021 0.000 0.888 902 V N 4.027 123.952 119.914 0.018 0.000 2.623 902 V HA 0.334 4.454 4.120 0.001 0.000 0.304 902 V C -0.131 175.966 176.094 0.005 0.000 1.054 902 V CA -0.700 61.608 62.300 0.012 0.000 0.882 902 V CB 2.462 34.294 31.823 0.015 0.000 1.002 902 V HN 0.241 nan 8.190 nan 0.000 0.424 903 V N 3.609 123.519 119.914 -0.006 0.000 2.444 903 V HA 0.445 4.566 4.120 0.001 0.000 0.294 903 V C -0.092 175.967 176.094 -0.059 0.000 1.022 903 V CA -0.593 61.696 62.300 -0.018 0.000 0.850 903 V CB 1.833 33.651 31.823 -0.007 0.000 0.992 903 V HN 0.965 nan 8.190 nan 0.000 0.426 904 E N 3.638 123.795 120.200 -0.072 0.000 2.249 904 E HA 0.609 4.960 4.350 0.001 0.000 0.280 904 E C -1.517 174.944 176.600 -0.232 0.000 1.016 904 E CA -0.373 55.934 56.400 -0.156 0.000 0.830 904 E CB 1.783 31.418 29.700 -0.109 0.000 1.081 904 E HN 0.482 nan 8.360 nan 0.000 0.395 905 V N 5.221 124.895 119.914 -0.400 0.000 2.588 905 V HA 0.302 4.422 4.120 0.001 0.000 0.304 905 V C -0.767 174.965 176.094 -0.604 0.000 1.042 905 V CA -0.826 61.213 62.300 -0.435 0.000 0.877 905 V CB 1.755 33.236 31.823 -0.570 0.000 0.996 905 V HN 0.694 nan 8.190 nan 0.000 0.425 906 H N 4.629 123.646 119.070 -0.088 0.000 2.547 906 H HA 0.486 5.044 4.556 0.003 0.000 0.342 906 H C 0.742 176.082 175.328 0.019 0.000 1.048 906 H CA -0.517 55.517 56.048 -0.024 0.000 1.204 906 H CB 2.506 32.268 29.762 -0.001 0.000 1.493 906 H HN 0.503 nan 8.280 nan 0.000 0.511 907 I N 1.310 122.006 120.570 0.211 0.000 2.226 907 I HA -0.198 3.973 4.170 0.001 0.000 0.245 907 I C 1.303 177.513 176.117 0.155 0.000 1.100 907 I CA 1.006 62.436 61.300 0.217 0.000 1.374 907 I CB 0.049 38.262 38.000 0.355 0.000 1.057 907 I HN 0.409 nan 8.210 nan 0.000 0.413 908 S N 0.917 116.708 115.700 0.152 0.000 2.632 908 S HA 0.159 4.629 4.470 0.001 0.000 0.271 908 S C 0.134 174.738 174.600 0.007 0.000 1.260 908 S CA -0.770 57.423 58.200 -0.012 0.000 1.010 908 S CB 1.153 64.273 63.200 -0.133 0.000 0.965 908 S HN 0.213 nan 8.310 nan 0.000 0.534 909 N N 1.429 120.108 118.700 -0.036 0.000 2.448 909 N HA 0.107 4.847 4.740 0.001 0.000 0.250 909 N C 1.041 176.477 175.510 -0.124 0.000 1.136 909 N CA -0.794 52.239 53.050 -0.027 0.000 0.953 909 N CB -0.389 38.097 38.487 -0.002 0.000 1.251 909 N HN 0.773 nan 8.380 nan 0.000 0.502 910 I N 0.316 120.739 120.570 -0.244 0.000 2.700 910 I HA -0.160 4.011 4.170 0.001 0.000 0.261 910 I C 1.057 176.889 176.117 -0.475 0.000 1.219 910 I CA 1.030 62.108 61.300 -0.371 0.000 1.463 910 I CB -0.301 37.401 38.000 -0.495 0.000 1.092 910 I HN 0.365 nan 8.210 nan 0.000 0.452 911 H N 1.332 120.218 119.070 -0.307 0.000 2.546 911 H HA 0.057 4.612 4.556 -0.002 0.000 0.277 911 H C 1.271 176.284 175.328 -0.525 0.000 1.004 911 H CA 0.877 56.563 56.048 -0.603 0.000 1.231 911 H CB -0.012 29.509 29.762 -0.402 0.000 1.382 911 H HN 0.639 nan 8.280 nan 0.000 0.580 912 Q N 0.395 120.092 119.800 -0.172 0.000 2.319 912 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 912 Q C 0.588 176.560 176.000 -0.048 0.000 0.896 912 Q CA -0.071 55.679 55.803 -0.089 0.000 0.942 912 Q CB 0.883 29.581 28.738 -0.068 0.000 1.083 912 Q HN 0.367 nan 8.270 nan 0.000 0.510 913 R N 0.154 120.628 120.500 -0.043 0.000 2.936 913 R HA 0.316 4.656 4.340 0.001 0.000 0.218 913 R C -0.342 175.909 176.300 -0.081 0.000 1.528 913 R CA -0.922 55.130 56.100 -0.081 0.000 1.005 913 R CB 0.357 30.559 30.300 -0.162 0.000 2.099 913 R HN -0.042 nan 8.270 nan 0.000 0.527 914 E N 1.693 121.721 120.200 -0.286 0.000 2.415 914 E HA -0.009 4.342 4.350 0.001 0.000 0.262 914 E C -1.867 174.330 176.600 -0.673 0.000 1.038 914 E CA -0.930 55.223 56.400 -0.412 0.000 0.921 914 E CB 0.164 29.539 29.700 -0.541 0.000 0.950 914 E HN 0.255 nan 8.360 nan 0.000 0.438 915 P HA -0.194 nan 4.420 nan 0.000 0.216 915 P C 0.844 177.782 177.300 -0.604 0.000 1.150 915 P CA 1.138 63.721 63.100 -0.863 0.000 0.843 915 P CB -0.053 31.429 31.700 -0.364 0.000 0.787 916 F N -0.721 119.049 119.950 -0.301 0.000 2.365 916 F HA 0.012 4.536 4.527 -0.005 0.000 0.300 916 F C 1.790 177.358 175.800 -0.387 0.000 1.090 916 F CA 0.749 58.629 58.000 -0.199 0.000 1.408 916 F CB -1.205 37.714 39.000 -0.135 0.000 1.060 916 F HN -0.256 nan 8.300 nan 0.000 0.534 917 R N -0.163 119.682 120.500 -1.092 0.000 2.307 917 R HA 0.016 4.356 4.340 0.001 0.000 0.199 917 R C 1.556 177.542 176.300 -0.522 0.000 1.000 917 R CA 0.750 56.178 56.100 -1.121 0.000 1.023 917 R CB -0.676 29.086 30.300 -0.898 0.000 0.908 917 R HN 0.573 nan 8.270 nan 0.000 0.473 918 H N -0.879 117.805 119.070 -0.644 0.000 2.524 918 H HA 0.021 4.578 4.556 0.003 0.000 0.282 918 H C 0.061 175.030 175.328 -0.598 0.000 1.016 918 H CA 0.155 55.813 56.048 -0.650 0.000 1.270 918 H CB 0.298 29.646 29.762 -0.690 0.000 1.394 918 H HN 0.187 nan 8.280 nan 0.000 0.568 919 H N 0.046 119.154 119.070 0.064 0.000 2.469 919 H HA 0.327 4.885 4.556 0.005 0.000 0.342 919 H C -0.476 174.927 175.328 0.125 0.000 1.115 919 H CA -0.428 55.654 56.048 0.055 0.000 1.204 919 H CB 2.177 31.922 29.762 -0.027 0.000 1.492 919 H HN 0.000 nan 8.280 nan 0.000 0.499 920 S N 2.534 118.321 115.700 0.145 0.000 2.647 920 S HA 0.207 4.678 4.470 0.001 0.000 0.300 920 S C 0.294 174.923 174.600 0.049 0.000 1.129 920 S CA -0.613 57.647 58.200 0.100 0.000 1.029 920 S CB 0.527 63.798 63.200 0.118 0.000 1.007 920 S HN 0.520 nan 8.310 nan 0.000 0.484 921 Y N 3.185 123.557 120.300 0.121 0.000 2.274 921 Y HA -0.098 4.454 4.550 0.002 0.000 0.290 921 Y C 2.368 178.310 175.900 0.070 0.000 1.145 921 Y CA 1.335 59.487 58.100 0.088 0.000 1.203 921 Y CB -0.091 38.411 38.460 0.070 0.000 0.984 921 Y HN 0.597 nan 8.280 nan 0.000 0.533 922 V N -1.096 118.942 119.914 0.207 0.000 2.490 922 V HA -0.270 3.850 4.120 0.001 0.000 0.250 922 V C 1.990 178.148 176.094 0.106 0.000 1.061 922 V CA 2.042 64.421 62.300 0.131 0.000 1.064 922 V CB -0.658 31.220 31.823 0.092 0.000 0.670 922 V HN 0.339 nan 8.190 nan 0.000 0.461 923 S N -0.469 115.299 115.700 0.114 0.000 2.507 923 S HA -0.196 4.275 4.470 0.001 0.000 0.235 923 S C 1.786 176.437 174.600 0.085 0.000 0.988 923 S CA 0.867 59.125 58.200 0.097 0.000 0.944 923 S CB -0.265 63.002 63.200 0.112 0.000 0.762 923 S HN 0.697 nan 8.310 nan 0.000 0.526 924 Q N 0.071 119.930 119.800 0.097 0.000 2.435 924 Q HA 0.085 4.426 4.340 0.001 0.000 0.207 924 Q C 2.137 178.180 176.000 0.073 0.000 0.956 924 Q CA 0.654 56.510 55.803 0.088 0.000 0.917 924 Q CB 0.098 28.905 28.738 0.115 0.000 0.997 924 Q HN 0.266 nan 8.270 nan 0.000 0.497 925 R N 0.213 120.755 120.500 0.069 0.000 2.350 925 R HA 0.254 4.595 4.340 0.001 0.000 0.199 925 R C -0.098 176.227 176.300 0.042 0.000 0.876 925 R CA 0.634 56.765 56.100 0.053 0.000 1.062 925 R CB -0.049 30.282 30.300 0.052 0.000 1.263 925 R HN 0.039 nan 8.270 nan 0.000 0.641 926 A N 1.658 124.503 122.820 0.043 0.000 2.565 926 A HA 0.021 4.342 4.320 0.001 0.000 0.237 926 A C 0.254 177.855 177.584 0.028 0.000 1.053 926 A CA 0.492 52.547 52.037 0.029 0.000 0.755 926 A CB 0.054 19.067 19.000 0.022 0.000 0.980 926 A HN 0.513 nan 8.150 nan 0.000 0.506 927 D N 1.829 122.241 120.400 0.021 0.000 2.097 927 D HA -0.029 4.612 4.640 0.001 0.000 0.195 927 D C 1.033 177.343 176.300 0.016 0.000 0.989 927 D CA 2.021 56.032 54.000 0.018 0.000 0.827 927 D CB 0.085 40.894 40.800 0.014 0.000 0.966 927 D HN 0.684 nan 8.370 nan 0.000 0.456 928 G N -0.357 108.451 108.800 0.014 0.000 2.519 928 G HA2 0.507 4.467 3.960 0.001 0.000 0.307 928 G HA3 0.507 4.467 3.960 0.001 0.000 0.307 928 G C -1.258 173.654 174.900 0.019 0.000 1.266 928 G CA -0.365 44.745 45.100 0.015 0.000 0.970 928 G HN -0.032 nan 8.290 nan 0.000 0.481 929 V N 0.818 120.752 119.914 0.033 0.000 2.531 929 V HA 0.542 4.662 4.120 0.001 0.000 0.301 929 V C -0.501 175.632 176.094 0.065 0.000 1.034 929 V CA -0.695 61.635 62.300 0.049 0.000 0.865 929 V CB 1.646 33.524 31.823 0.092 0.000 0.995 929 V HN 0.576 nan 8.190 nan 0.000 0.424 930 V N 3.702 123.649 119.914 0.056 0.000 2.448 930 V HA 0.914 5.035 4.120 0.001 0.000 0.295 930 V C 0.132 176.293 176.094 0.111 0.000 1.025 930 V CA -0.326 62.030 62.300 0.094 0.000 0.859 930 V CB 1.753 33.644 31.823 0.113 0.000 0.988 930 V HN 1.044 nan 8.190 nan 0.000 0.431 931 A N 3.046 125.955 122.820 0.149 0.000 2.422 931 A HA 0.784 5.105 4.320 0.001 0.000 0.302 931 A C 0.737 178.398 177.584 0.129 0.000 1.041 931 A CA 0.015 52.153 52.037 0.168 0.000 0.708 931 A CB 1.606 20.725 19.000 0.199 0.000 1.257 931 A HN 2.036 nan 8.150 nan 0.000 0.414 932 G N -0.171 108.692 108.800 0.105 0.000 2.148 932 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 932 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 932 G C 0.649 175.596 174.900 0.077 0.000 0.981 932 G CA 0.512 45.654 45.100 0.071 0.000 0.670 932 G HN 1.298 nan 8.290 nan 0.000 0.528 933 C N 1.254 120.613 119.300 0.097 0.000 2.525 933 C HA 0.618 5.079 4.460 0.001 0.000 0.313 933 C C 2.015 177.025 174.990 0.033 0.000 1.311 933 C CA 0.200 59.275 59.018 0.095 0.000 1.725 933 C CB -1.474 26.376 27.740 0.183 0.000 1.926 933 C HN 1.919 nan 8.230 nan 0.000 0.595 934 G N 1.420 110.253 108.800 0.055 0.000 2.601 934 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 934 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 934 G C 0.764 175.726 174.900 0.103 0.000 1.294 934 G CA 0.471 45.613 45.100 0.070 0.000 0.912 934 G HN 0.968 nan 8.290 nan 0.000 0.574 935 V N -2.012 117.972 119.914 0.117 0.000 2.759 935 V HA -0.069 4.051 4.120 0.001 0.000 0.256 935 V C 2.511 178.667 176.094 0.103 0.000 1.080 935 V CA 2.925 65.335 62.300 0.183 0.000 1.101 935 V CB -0.702 31.164 31.823 0.072 0.000 0.698 935 V HN 0.849 nan 8.190 nan 0.000 0.477 936 Q N 1.328 121.083 119.800 -0.074 0.000 2.234 936 Q HA -0.113 4.228 4.340 0.001 0.000 0.206 936 Q C 2.188 177.840 176.000 -0.579 0.000 0.980 936 Q CA 1.796 57.405 55.803 -0.323 0.000 0.869 936 Q CB -0.616 27.876 28.738 -0.410 0.000 0.912 936 Q HN 0.744 nan 8.270 nan 0.000 0.436 937 G N -0.483 108.132 108.800 -0.308 0.000 2.450 937 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 937 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 937 G C 0.742 175.583 174.900 -0.099 0.000 1.130 937 G CA 0.873 45.862 45.100 -0.186 0.000 0.760 937 G HN 0.413 nan 8.290 nan 0.000 0.557 938 Y N 0.341 120.592 120.300 -0.082 0.000 2.242 938 Y HA -0.067 4.484 4.550 0.002 0.000 0.291 938 Y C 2.994 178.891 175.900 -0.005 0.000 1.137 938 Y CA 0.840 58.937 58.100 -0.006 0.000 1.181 938 Y CB -0.448 38.038 38.460 0.044 0.000 0.989 938 Y HN 0.058 nan 8.280 nan 0.000 0.527 939 V N -0.425 119.529 119.914 0.067 0.000 2.407 939 V HA -0.309 3.811 4.120 0.001 0.000 0.248 939 V C 2.047 178.234 176.094 0.155 0.000 1.055 939 V CA 1.746 64.076 62.300 0.050 0.000 1.049 939 V CB -0.862 30.924 31.823 -0.061 0.000 0.662 939 V HN 0.405 nan 8.190 nan 0.000 0.455 940 F N 0.813 120.802 119.950 0.065 0.000 2.171 940 F HA -0.082 4.445 4.527 0.000 0.000 0.300 940 F C 2.499 178.302 175.800 0.004 0.000 1.090 940 F CA 0.769 58.784 58.000 0.025 0.000 1.293 940 F CB -0.737 38.273 39.000 0.017 0.000 1.013 940 F HN 0.300 nan 8.300 nan 0.000 0.486 941 G N 0.257 109.167 108.800 0.183 0.000 2.421 941 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 941 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 941 G C 1.685 176.633 174.900 0.080 0.000 1.171 941 G CA 1.003 46.157 45.100 0.090 0.000 0.775 941 G HN 0.196 nan 8.290 nan 0.000 0.543 942 V N 0.787 120.764 119.914 0.105 0.000 2.295 942 V HA -0.193 3.928 4.120 0.001 0.000 0.246 942 V C 2.698 178.802 176.094 0.018 0.000 1.049 942 V CA 2.289 64.641 62.300 0.085 0.000 1.024 942 V CB -0.550 31.347 31.823 0.123 0.000 0.648 942 V HN 0.480 nan 8.190 nan 0.000 0.447 943 E N -0.267 119.942 120.200 0.014 0.000 2.085 943 E HA -0.290 4.060 4.350 0.001 0.000 0.194 943 E C 2.401 178.939 176.600 -0.103 0.000 0.994 943 E CA 1.442 57.761 56.400 -0.134 0.000 0.801 943 E CB -0.183 29.510 29.700 -0.012 0.000 0.743 943 E HN 0.320 nan 8.360 nan 0.000 0.453 944 R N 0.983 121.470 120.500 -0.021 0.000 2.066 944 R HA -0.114 4.226 4.340 0.001 0.000 0.232 944 R C 2.082 178.369 176.300 -0.022 0.000 1.131 944 R CA 1.169 57.256 56.100 -0.022 0.000 0.955 944 R CB -0.443 29.858 30.300 0.002 0.000 0.851 944 R HN 0.108 nan 8.270 nan 0.000 0.432 945 I N 0.883 121.451 120.570 -0.005 0.000 2.208 945 I HA -0.204 3.966 4.170 0.001 0.000 0.245 945 I C 2.237 178.350 176.117 -0.007 0.000 1.097 945 I CA 1.668 62.971 61.300 0.005 0.000 1.363 945 I CB -1.635 36.381 38.000 0.027 0.000 1.051 945 I HN 0.279 nan 8.210 nan 0.000 0.413 946 A N 0.849 123.648 122.820 -0.035 0.000 1.940 946 A HA -0.130 4.190 4.320 0.001 0.000 0.219 946 A C 2.559 180.119 177.584 -0.041 0.000 1.176 946 A CA 2.061 54.072 52.037 -0.043 0.000 0.631 946 A CB -0.753 18.169 19.000 -0.130 0.000 0.814 946 A HN 0.428 nan 8.150 nan 0.000 0.446 947 A N -0.638 122.145 122.820 -0.062 0.000 1.930 947 A HA 0.062 4.382 4.320 0.001 0.000 0.217 947 A C 2.125 179.700 177.584 -0.015 0.000 1.175 947 A CA 1.408 53.422 52.037 -0.038 0.000 0.627 947 A CB -0.418 18.556 19.000 -0.044 0.000 0.815 947 A HN 0.470 nan 8.150 nan 0.000 0.443 948 L N -1.577 119.640 121.223 -0.010 0.000 2.249 948 L HA 0.026 4.366 4.340 0.001 0.000 0.207 948 L C 2.916 179.790 176.870 0.007 0.000 1.090 948 L CA 0.751 55.591 54.840 -0.000 0.000 0.802 948 L CB -0.380 41.681 42.059 0.003 0.000 0.947 948 L HN 0.426 nan 8.230 nan 0.000 0.453 949 A N 0.284 123.110 122.820 0.010 0.000 1.843 949 A HA 0.210 4.530 4.320 0.001 0.000 0.213 949 A C 1.582 179.176 177.584 0.016 0.000 1.239 949 A CA 0.795 52.842 52.037 0.017 0.000 0.606 949 A CB -1.200 17.814 19.000 0.023 0.000 0.903 949 A HN 0.302 nan 8.150 nan 0.000 0.455 950 G N 0.000 108.811 108.800 0.018 0.000 5.446 950 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 950 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 950 G CA 0.000 45.112 45.100 0.021 0.000 0.502 950 G HN 0.000 nan 8.290 nan 0.000 0.925