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 1fun_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 T N -2.307 112.267 114.554 0.032 0.000 3.058 2 T HA 0.451 4.801 4.350 0.000 0.000 0.278 2 T C 0.002 174.754 174.700 0.087 0.000 0.974 2 T CA 0.255 62.390 62.100 0.058 0.000 0.893 2 T CB -0.109 68.793 68.868 0.056 0.000 1.138 2 T HN 0.543 nan 8.240 nan 0.000 0.529 3 K N 0.970 121.413 120.400 0.071 0.000 2.615 3 K HA 0.726 5.046 4.320 0.000 0.000 0.249 3 K C -1.478 175.154 176.600 0.053 0.000 0.977 3 K CA -0.386 55.957 56.287 0.093 0.000 0.833 3 K CB 2.332 34.884 32.500 0.087 0.000 1.208 3 K HN 0.313 nan 8.250 nan 0.000 0.443 4 A N 2.027 124.889 122.820 0.071 0.000 2.435 4 A HA 0.887 5.207 4.320 0.000 0.000 0.296 4 A C -1.397 176.236 177.584 0.082 0.000 1.147 4 A CA -0.719 51.322 52.037 0.008 0.000 0.775 4 A CB 2.059 20.969 19.000 -0.149 0.000 1.340 4 A HN 0.380 nan 8.150 nan 0.000 0.427 5 V N -1.057 118.883 119.914 0.043 0.000 3.147 5 V HA 0.857 4.977 4.120 0.000 0.000 0.306 5 V C -1.120 175.008 176.094 0.057 0.000 1.209 5 V CA 0.232 62.569 62.300 0.062 0.000 1.023 5 V CB 2.128 33.947 31.823 -0.008 0.000 1.059 5 V HN 2.158 nan 8.190 nan 0.000 0.435 6 A N 3.890 126.756 122.820 0.077 0.000 2.459 6 A HA 0.779 5.099 4.320 0.000 0.000 0.296 6 A C -1.569 176.031 177.584 0.027 0.000 1.039 6 A CA -0.413 51.658 52.037 0.057 0.000 0.698 6 A CB 1.973 21.051 19.000 0.129 0.000 1.261 6 A HN 1.085 nan 8.150 nan 0.000 0.405 7 V N 4.033 123.949 119.914 0.004 0.000 2.311 7 V HA 0.273 4.393 4.120 0.000 0.000 0.275 7 V C -0.058 176.032 176.094 -0.007 0.000 1.022 7 V CA -0.187 62.109 62.300 -0.007 0.000 0.830 7 V CB 0.855 32.669 31.823 -0.014 0.000 1.012 7 V HN 0.749 nan 8.190 nan 0.000 0.452 8 L N 5.587 126.808 121.223 -0.003 0.000 2.361 8 L HA 0.475 4.815 4.340 0.000 0.000 0.278 8 L C 0.016 176.874 176.870 -0.021 0.000 1.113 8 L CA 0.013 54.848 54.840 -0.008 0.000 0.849 8 L CB 0.706 42.768 42.059 0.005 0.000 1.155 8 L HN 0.496 nan 8.230 nan 0.000 0.452 9 K N 1.648 122.032 120.400 -0.026 0.000 2.502 9 K HA 0.821 5.142 4.320 0.000 0.000 0.257 9 K C -0.348 176.233 176.600 -0.031 0.000 0.938 9 K CA -0.435 55.836 56.287 -0.027 0.000 0.819 9 K CB 2.331 34.818 32.500 -0.022 0.000 1.333 9 K HN 0.588 nan 8.250 nan 0.000 0.434 10 G N -0.048 108.734 108.800 -0.030 0.000 2.815 10 G HA2 0.200 4.160 3.960 0.000 0.000 0.305 10 G HA3 0.200 4.160 3.960 0.000 0.000 0.305 10 G C -0.739 174.148 174.900 -0.022 0.000 1.277 10 G CA -0.503 44.578 45.100 -0.030 0.000 0.795 10 G HN 0.467 nan 8.290 nan 0.000 0.528 11 D N -0.255 120.134 120.400 -0.018 0.000 2.349 11 D HA 0.194 4.835 4.640 0.000 0.000 0.224 11 D C 1.281 177.575 176.300 -0.010 0.000 1.029 11 D CA 0.938 54.931 54.000 -0.012 0.000 0.879 11 D CB 0.736 41.532 40.800 -0.007 0.000 0.906 11 D HN 0.430 nan 8.370 nan 0.000 0.528 12 G N 0.715 109.507 108.800 -0.014 0.000 3.211 12 G HA2 0.287 4.247 3.960 0.000 0.000 0.167 12 G HA3 0.287 4.247 3.960 0.000 0.000 0.167 12 G C -1.712 173.178 174.900 -0.017 0.000 1.212 12 G CA -0.490 44.603 45.100 -0.012 0.000 0.928 12 G HN -0.127 nan 8.290 nan 0.000 0.607 13 P HA 0.111 nan 4.420 nan 0.000 0.236 13 P C 0.316 177.596 177.300 -0.032 0.000 1.177 13 P CA 0.131 63.218 63.100 -0.022 0.000 0.773 13 P CB 0.216 31.905 31.700 -0.018 0.000 0.878 14 V N 2.760 122.650 119.914 -0.041 0.000 2.529 14 V HA 0.086 4.206 4.120 0.000 0.000 0.292 14 V C 0.560 176.625 176.094 -0.049 0.000 1.028 14 V CA 0.485 62.751 62.300 -0.058 0.000 1.074 14 V CB -0.142 31.634 31.823 -0.077 0.000 0.958 14 V HN 0.355 nan 8.190 nan 0.000 0.481 15 Q N 3.768 123.538 119.800 -0.050 0.000 2.578 15 Q HA 0.811 5.151 4.340 0.000 0.000 0.284 15 Q C -0.602 175.373 176.000 -0.042 0.000 0.960 15 Q CA -0.738 55.041 55.803 -0.040 0.000 0.809 15 Q CB 2.486 31.205 28.738 -0.031 0.000 1.462 15 Q HN 0.897 nan 8.270 nan 0.000 0.392 16 G N 0.425 109.204 108.800 -0.035 0.000 2.356 16 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 16 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 16 G C -1.892 172.988 174.900 -0.032 0.000 1.423 16 G CA -0.867 44.210 45.100 -0.038 0.000 0.806 16 G HN 0.561 nan 8.290 nan 0.000 0.527 17 I N 1.161 121.702 120.570 -0.048 0.000 2.439 17 I HA 0.370 4.540 4.170 0.000 0.000 0.285 17 I C -0.737 175.315 176.117 -0.108 0.000 1.021 17 I CA -0.786 60.477 61.300 -0.061 0.000 1.091 17 I CB 1.692 39.651 38.000 -0.068 0.000 1.242 17 I HN 0.177 nan 8.210 nan 0.000 0.439 18 I N 5.868 126.386 120.570 -0.087 0.000 2.412 18 I HA 0.379 4.549 4.170 0.000 0.000 0.296 18 I C -0.150 175.807 176.117 -0.266 0.000 0.987 18 I CA -0.609 60.581 61.300 -0.184 0.000 1.180 18 I CB 1.483 39.452 38.000 -0.051 0.000 1.340 18 I HN 0.501 nan 8.210 nan 0.000 0.455 19 N N 5.607 123.936 118.700 -0.618 0.000 2.405 19 N HA 0.563 5.304 4.740 0.000 0.000 0.299 19 N C -1.165 173.958 175.510 -0.645 0.000 1.075 19 N CA -0.275 52.361 53.050 -0.691 0.000 0.884 19 N CB 2.221 39.877 38.487 -1.386 0.000 1.194 19 N HN 0.217 nan 8.380 nan 0.000 0.491 20 F N 0.185 119.968 119.950 -0.277 0.000 2.546 20 F HA 0.425 4.952 4.527 0.000 0.000 0.320 20 F C 0.473 176.322 175.800 0.082 0.000 1.076 20 F CA -0.722 57.255 58.000 -0.038 0.000 0.928 20 F CB 2.043 41.038 39.000 -0.010 0.000 1.189 20 F HN 0.297 nan 8.300 nan 0.000 0.465 21 E N 2.007 122.451 120.200 0.408 0.000 2.304 21 E HA 0.253 4.603 4.350 0.000 0.000 0.277 21 E C -1.915 174.827 176.600 0.237 0.000 0.898 21 E CA -0.652 55.942 56.400 0.324 0.000 0.764 21 E CB 2.034 31.990 29.700 0.426 0.000 1.216 21 E HN 0.742 nan 8.360 nan 0.000 0.419 22 Q N 3.603 123.502 119.800 0.165 0.000 2.320 22 Q HA 0.202 4.542 4.340 0.000 0.000 0.268 22 Q C -0.196 175.859 176.000 0.091 0.000 1.023 22 Q CA -0.503 55.373 55.803 0.123 0.000 0.744 22 Q CB 1.083 29.883 28.738 0.102 0.000 1.246 22 Q HN 0.455 nan 8.270 nan 0.000 0.462 23 K N 1.452 121.899 120.400 0.078 0.000 2.296 23 K HA 0.078 4.398 4.320 0.000 0.000 0.200 23 K C -0.435 176.192 176.600 0.044 0.000 1.048 23 K CA 0.859 57.180 56.287 0.057 0.000 0.966 23 K CB 0.354 32.880 32.500 0.044 0.000 0.754 23 K HN 0.355 nan 8.250 nan 0.000 0.466 24 E N -0.520 119.707 120.200 0.044 0.000 2.321 24 E HA 0.154 4.504 4.350 0.000 0.000 0.278 24 E C -0.150 176.471 176.600 0.034 0.000 0.902 24 E CA -0.190 56.230 56.400 0.034 0.000 0.758 24 E CB 1.975 31.692 29.700 0.028 0.000 1.213 24 E HN 0.087 nan 8.360 nan 0.000 0.426 25 S N 2.180 117.896 115.700 0.026 0.000 2.428 25 S HA -0.277 4.193 4.470 0.000 0.000 0.240 25 S C 1.127 175.740 174.600 0.022 0.000 1.036 25 S CA 1.888 60.101 58.200 0.022 0.000 1.009 25 S CB -0.382 62.825 63.200 0.012 0.000 0.803 25 S HN 0.658 nan 8.310 nan 0.000 0.486 26 N N 1.373 120.086 118.700 0.023 0.000 2.214 26 N HA 0.292 5.032 4.740 0.000 0.000 0.214 26 N C 0.414 175.943 175.510 0.033 0.000 1.132 26 N CA 0.270 53.333 53.050 0.022 0.000 0.856 26 N CB -0.171 38.325 38.487 0.014 0.000 1.020 26 N HN 0.451 nan 8.380 nan 0.000 0.509 27 G N 0.854 109.678 108.800 0.041 0.000 2.552 27 G HA2 0.540 4.500 3.960 0.000 0.000 0.318 27 G HA3 0.540 4.500 3.960 0.000 0.000 0.318 27 G C -2.760 172.179 174.900 0.065 0.000 1.240 27 G CA -1.462 43.666 45.100 0.048 0.000 1.002 27 G HN 0.027 nan 8.290 nan 0.000 0.493 28 P HA 0.218 nan 4.420 nan 0.000 0.272 28 P C -0.576 176.789 177.300 0.108 0.000 1.230 28 P CA -0.221 62.930 63.100 0.085 0.000 0.788 28 P CB 1.471 33.214 31.700 0.071 0.000 0.949 29 V N 2.795 122.793 119.914 0.140 0.000 2.333 29 V HA 0.194 4.314 4.120 0.000 0.000 0.274 29 V C 0.859 177.075 176.094 0.203 0.000 1.028 29 V CA -0.587 61.830 62.300 0.194 0.000 0.851 29 V CB 0.484 32.456 31.823 0.248 0.000 1.000 29 V HN 0.537 nan 8.190 nan 0.000 0.456 30 K N 4.874 125.402 120.400 0.213 0.000 2.349 30 K HA 0.458 4.778 4.320 0.000 0.000 0.288 30 K C -1.001 175.793 176.600 0.323 0.000 1.058 30 K CA -0.220 56.200 56.287 0.222 0.000 0.953 30 K CB 0.939 33.538 32.500 0.165 0.000 0.997 30 K HN 0.476 nan 8.250 nan 0.000 0.477 31 V N 6.231 126.273 119.914 0.214 0.000 2.495 31 V HA 0.603 4.723 4.120 0.000 0.000 0.298 31 V C -0.838 175.365 176.094 0.182 0.000 1.031 31 V CA -0.485 61.807 62.300 -0.014 0.000 0.871 31 V CB 0.525 32.244 31.823 -0.174 0.000 0.988 31 V HN 1.018 nan 8.190 nan 0.000 0.432 32 W N 3.545 124.726 121.300 -0.198 0.000 2.959 32 W HA 0.905 5.565 4.660 0.000 0.000 0.358 32 W C -0.169 176.283 176.519 -0.111 0.000 1.228 32 W CA -0.053 57.220 57.345 -0.120 0.000 1.183 32 W CB 0.963 30.380 29.460 -0.072 0.000 1.467 32 W HN 1.101 nan 8.180 nan 0.000 0.578 33 G N 0.635 109.410 108.800 -0.042 0.000 2.302 33 G HA2 0.534 4.494 3.960 0.000 0.000 0.264 33 G HA3 0.534 4.494 3.960 0.000 0.000 0.264 33 G C -0.968 173.903 174.900 -0.048 0.000 1.335 33 G CA -0.090 44.917 45.100 -0.154 0.000 0.982 33 G HN 2.048 nan 8.290 nan 0.000 0.473 34 S N -1.167 114.488 115.700 -0.075 0.000 2.535 34 S HA 0.768 5.239 4.470 0.000 0.000 0.272 34 S C -1.043 173.509 174.600 -0.080 0.000 1.149 34 S CA -0.752 57.408 58.200 -0.066 0.000 0.888 34 S CB 1.674 64.856 63.200 -0.030 0.000 1.110 34 S HN 1.085 nan 8.310 nan 0.000 0.463 35 I N 1.660 122.171 120.570 -0.098 0.000 2.603 35 I HA 0.568 4.739 4.170 0.000 0.000 0.300 35 I C -0.294 175.771 176.117 -0.086 0.000 1.017 35 I CA -0.850 60.391 61.300 -0.097 0.000 1.098 35 I CB 2.301 40.221 38.000 -0.134 0.000 1.279 35 I HN 0.624 nan 8.210 nan 0.000 0.437 36 K N 1.831 122.187 120.400 -0.074 0.000 2.350 36 K HA 0.688 5.008 4.320 0.000 0.000 0.241 36 K C 0.335 176.895 176.600 -0.068 0.000 0.994 36 K CA -0.512 55.738 56.287 -0.061 0.000 0.839 36 K CB 1.807 34.282 32.500 -0.042 0.000 1.244 36 K HN 0.850 nan 8.250 nan 0.000 0.443 37 G N 0.669 109.437 108.800 -0.054 0.000 2.147 37 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 37 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 37 G C -0.373 174.487 174.900 -0.067 0.000 1.005 37 G CA -0.102 44.968 45.100 -0.049 0.000 0.713 37 G HN 0.279 nan 8.290 nan 0.000 0.515 38 L N 1.403 122.572 121.223 -0.090 0.000 2.322 38 L HA 0.571 4.912 4.340 0.000 0.000 0.279 38 L C 1.275 178.146 176.870 0.002 0.000 1.036 38 L CA -0.508 54.252 54.840 -0.133 0.000 0.807 38 L CB 1.547 43.422 42.059 -0.307 0.000 1.226 38 L HN 0.309 nan 8.230 nan 0.000 0.433 39 T N -1.183 113.427 114.554 0.094 0.000 2.901 39 T HA 0.077 4.427 4.350 0.000 0.000 0.301 39 T C 0.097 174.909 174.700 0.187 0.000 1.012 39 T CA -0.728 61.448 62.100 0.126 0.000 1.135 39 T CB 0.869 69.816 68.868 0.132 0.000 0.936 39 T HN 0.662 nan 8.240 nan 0.000 0.539 40 E N 1.667 121.925 120.200 0.097 0.000 2.568 40 E HA 0.318 4.668 4.350 0.000 0.000 0.262 40 E C 0.665 177.302 176.600 0.063 0.000 0.961 40 E CA 0.686 57.131 56.400 0.075 0.000 0.945 40 E CB -0.530 29.192 29.700 0.037 0.000 0.924 40 E HN 1.142 nan 8.360 nan 0.000 0.467 41 G N 2.500 111.330 108.800 0.050 0.000 2.334 41 G HA2 -0.038 3.922 3.960 0.000 0.000 0.315 41 G HA3 -0.038 3.922 3.960 0.000 0.000 0.315 41 G C -1.059 173.811 174.900 -0.049 0.000 1.284 41 G CA -0.612 44.471 45.100 -0.027 0.000 0.985 41 G HN 0.543 nan 8.290 nan 0.000 0.504 42 L N 0.946 122.085 121.223 -0.141 0.000 2.375 42 L HA 0.600 4.940 4.340 0.000 0.000 0.271 42 L C 0.062 176.749 176.870 -0.305 0.000 1.107 42 L CA -0.716 54.059 54.840 -0.109 0.000 0.806 42 L CB 1.150 43.174 42.059 -0.057 0.000 1.146 42 L HN 0.564 nan 8.230 nan 0.000 0.447 43 H N 1.039 120.122 119.070 0.022 0.000 2.856 43 H HA 0.199 4.755 4.556 0.000 0.000 0.355 43 H C -0.117 175.257 175.328 0.075 0.000 1.079 43 H CA -0.631 55.444 56.048 0.046 0.000 1.240 43 H CB 2.024 31.799 29.762 0.023 0.000 1.701 43 H HN 0.764 nan 8.280 nan 0.000 0.527 44 G N 1.493 110.418 108.800 0.207 0.000 2.484 44 G HA2 0.166 4.126 3.960 0.000 0.000 0.235 44 G HA3 0.166 4.126 3.960 0.000 0.000 0.235 44 G C -0.954 174.028 174.900 0.137 0.000 1.282 44 G CA 0.184 45.349 45.100 0.109 0.000 0.857 44 G HN 0.349 nan 8.290 nan 0.000 0.571 45 F N 2.177 122.002 119.950 -0.209 0.000 2.745 45 F HA 0.468 4.995 4.527 0.000 0.000 0.343 45 F C -0.266 175.545 175.800 0.018 0.000 1.196 45 F CA -1.085 56.866 58.000 -0.082 0.000 1.021 45 F CB 0.960 39.977 39.000 0.029 0.000 1.297 45 F HN 0.635 nan 8.300 nan 0.000 0.486 46 H N 2.716 121.780 119.070 -0.009 0.000 2.946 46 H HA 0.714 5.271 4.556 0.000 0.000 0.365 46 H C -1.305 173.954 175.328 -0.115 0.000 1.197 46 H CA -1.552 54.433 56.048 -0.104 0.000 1.131 46 H CB 2.443 32.104 29.762 -0.168 0.000 1.849 46 H HN 0.167 nan 8.280 nan 0.000 0.555 47 V N 2.725 122.659 119.914 0.034 0.000 2.311 47 V HA 0.106 4.226 4.120 0.000 0.000 0.275 47 V C 0.196 176.337 176.094 0.077 0.000 1.022 47 V CA -0.469 61.849 62.300 0.029 0.000 0.830 47 V CB 0.075 31.902 31.823 0.006 0.000 1.012 47 V HN 0.722 nan 8.190 nan 0.000 0.452 48 H N 2.334 121.379 119.070 -0.041 0.000 2.581 48 H HA 0.174 4.730 4.556 0.000 0.000 0.369 48 H C 0.993 176.272 175.328 -0.082 0.000 1.351 48 H CA -0.100 55.949 56.048 0.001 0.000 1.434 48 H CB 1.812 31.610 29.762 0.060 0.000 1.558 48 H HN 0.663 nan 8.280 nan 0.000 0.608 49 E N 0.722 120.871 120.200 -0.085 0.000 2.046 49 E HA -0.070 4.280 4.350 0.000 0.000 0.190 49 E C -0.397 175.957 176.600 -0.411 0.000 0.982 49 E CA 0.756 56.947 56.400 -0.348 0.000 0.800 49 E CB 0.280 29.574 29.700 -0.676 0.000 0.756 49 E HN 0.230 nan 8.360 nan 0.000 0.449 50 F N -0.821 119.146 119.950 0.027 0.000 2.458 50 F HA 0.445 4.972 4.527 0.000 0.000 0.330 50 F C 1.011 176.793 175.800 -0.030 0.000 1.082 50 F CA -0.812 57.181 58.000 -0.012 0.000 0.995 50 F CB 1.637 40.643 39.000 0.011 0.000 1.170 50 F HN -0.140 nan 8.300 nan 0.000 0.478 51 G N 0.606 109.495 108.800 0.148 0.000 3.882 51 G HA2 0.080 4.040 3.960 0.000 0.000 0.283 51 G HA3 0.080 4.040 3.960 0.000 0.000 0.283 51 G C -0.786 174.143 174.900 0.049 0.000 1.283 51 G CA -0.157 44.972 45.100 0.048 0.000 1.402 51 G HN 0.507 nan 8.290 nan 0.000 0.618 52 D N 0.246 120.697 120.400 0.085 0.000 2.412 52 D HA 0.132 4.772 4.640 0.000 0.000 0.224 52 D C 0.208 176.525 176.300 0.028 0.000 1.093 52 D CA -0.458 53.561 54.000 0.033 0.000 0.850 52 D CB 0.283 41.083 40.800 -0.000 0.000 1.046 52 D HN 0.213 nan 8.370 nan 0.000 0.507 53 N N 2.050 120.754 118.700 0.007 0.000 2.380 53 N HA -0.008 4.732 4.740 0.000 0.000 0.255 53 N C 1.271 176.778 175.510 -0.005 0.000 1.158 53 N CA -0.038 53.012 53.050 0.000 0.000 0.878 53 N CB 0.713 39.195 38.487 -0.009 0.000 1.138 53 N HN 0.428 nan 8.380 nan 0.000 0.509 54 T N -2.416 112.133 114.554 -0.008 0.000 2.833 54 T HA -0.073 4.277 4.350 0.000 0.000 0.269 54 T C 1.352 176.048 174.700 -0.008 0.000 1.054 54 T CA 0.700 62.793 62.100 -0.012 0.000 1.135 54 T CB 0.031 68.888 68.868 -0.019 0.000 0.869 54 T HN 0.113 nan 8.240 nan 0.000 0.466 55 A N 0.734 123.553 122.820 -0.002 0.000 2.911 55 A HA 0.734 5.054 4.320 0.000 0.000 0.304 55 A C 1.126 178.712 177.584 0.003 0.000 1.144 55 A CA -0.026 52.012 52.037 0.001 0.000 0.988 55 A CB -0.824 18.180 19.000 0.006 0.000 1.141 55 A HN 1.217 nan 8.150 nan 0.000 0.552 56 G N -1.126 107.672 108.800 -0.003 0.000 2.698 56 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 56 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 56 G C 0.874 175.768 174.900 -0.010 0.000 1.352 56 G CA -0.295 44.800 45.100 -0.008 0.000 0.879 56 G HN 0.841 nan 8.290 nan 0.000 0.567 57 c N -0.160 118.424 118.600 -0.027 0.000 2.422 57 c HA 0.034 4.604 4.570 0.000 0.000 0.286 57 c C 3.101 177.178 174.090 -0.021 0.000 1.412 57 c CA 1.718 58.016 56.329 -0.051 0.000 1.786 57 c CB -1.763 40.687 42.510 -0.099 0.000 1.835 57 c HN 0.880 nan 8.230 nan 0.000 0.533 58 T N 1.912 116.472 114.554 0.010 0.000 2.699 58 T HA -0.168 4.182 4.350 0.000 0.000 0.268 58 T C 1.893 176.639 174.700 0.077 0.000 1.036 58 T CA 2.199 64.326 62.100 0.045 0.000 1.147 58 T CB -0.355 68.536 68.868 0.039 0.000 0.862 58 T HN 0.789 nan 8.240 nan 0.000 0.446 59 S N 1.582 117.320 115.700 0.063 0.000 2.555 59 S HA 0.192 4.663 4.470 0.000 0.000 0.230 59 S C 2.176 176.881 174.600 0.175 0.000 0.978 59 S CA 0.517 58.770 58.200 0.088 0.000 0.934 59 S CB -0.376 62.847 63.200 0.037 0.000 0.766 59 S HN 0.523 nan 8.310 nan 0.000 0.533 60 A N 1.553 124.469 122.820 0.159 0.000 2.216 60 A HA 0.451 4.771 4.320 0.000 0.000 0.214 60 A C 1.537 179.320 177.584 0.332 0.000 1.160 60 A CA 0.685 52.848 52.037 0.210 0.000 0.725 60 A CB -1.322 17.719 19.000 0.068 0.000 0.784 60 A HN 1.306 nan 8.150 nan 0.000 0.472 61 G N -0.967 108.057 108.800 0.373 0.000 2.750 61 G HA2 -0.158 3.802 3.960 0.000 0.000 0.228 61 G HA3 -0.158 3.802 3.960 0.000 0.000 0.228 61 G C -2.226 172.825 174.900 0.251 0.000 1.367 61 G CA -0.250 45.048 45.100 0.331 0.000 0.871 61 G HN 0.484 nan 8.290 nan 0.000 0.560 62 P HA 0.218 nan 4.420 nan 0.000 0.297 62 P C -0.064 177.129 177.300 -0.178 0.000 1.303 62 P CA -0.334 62.736 63.100 -0.049 0.000 0.753 62 P CB 0.392 32.024 31.700 -0.113 0.000 1.281 63 H N -1.354 117.405 119.070 -0.518 0.000 2.732 63 H HA 0.076 4.632 4.556 0.001 0.000 0.351 63 H C 0.036 175.126 175.328 -0.397 0.000 1.090 63 H CA -0.686 55.012 56.048 -0.584 0.000 1.431 63 H CB 0.045 29.406 29.762 -0.669 0.000 1.447 63 H HN 0.269 nan 8.280 nan 0.000 0.582 64 F N 3.537 123.323 119.950 -0.274 0.000 2.571 64 F HA -0.043 4.484 4.527 0.000 0.000 0.390 64 F C 0.069 175.734 175.800 -0.225 0.000 1.043 64 F CA -0.381 57.477 58.000 -0.237 0.000 1.164 64 F CB -0.250 38.647 39.000 -0.171 0.000 1.049 64 F HN 0.464 nan 8.300 nan 0.000 0.552 65 N N 8.326 126.740 118.700 -0.477 0.000 2.726 65 N HA 0.307 5.047 4.740 0.000 0.000 0.253 65 N C -1.998 173.272 175.510 -0.399 0.000 1.530 65 N CA -1.596 51.185 53.050 -0.447 0.000 0.772 65 N CB 0.777 39.078 38.487 -0.309 0.000 1.220 65 N HN 0.274 nan 8.380 nan 0.000 0.508 66 P HA -0.077 nan 4.420 nan 0.000 0.218 66 P C 0.828 178.026 177.300 -0.169 0.000 1.149 66 P CA 0.868 63.780 63.100 -0.312 0.000 0.817 66 P CB 0.553 32.054 31.700 -0.333 0.000 0.785 67 L N -1.161 119.944 121.223 -0.197 0.000 2.592 67 L HA 0.164 4.505 4.340 0.000 0.000 0.227 67 L C 0.651 177.475 176.870 -0.077 0.000 1.127 67 L CA -0.052 54.724 54.840 -0.107 0.000 0.884 67 L CB -0.758 41.231 42.059 -0.117 0.000 1.065 67 L HN -0.187 nan 8.230 nan 0.000 0.457 68 S N 0.742 116.392 115.700 -0.082 0.000 3.608 68 S HA -0.170 4.301 4.470 0.000 0.000 0.382 68 S C 0.702 175.291 174.600 -0.018 0.000 0.945 68 S CA 0.586 58.762 58.200 -0.040 0.000 1.256 68 S CB -0.886 62.295 63.200 -0.031 0.000 0.913 68 S HN 0.477 nan 8.310 nan 0.000 0.518 69 R N 0.455 120.951 120.500 -0.007 0.000 2.748 69 R HA 0.580 4.921 4.340 0.000 0.000 0.220 69 R C 0.201 176.486 176.300 -0.025 0.000 1.404 69 R CA -0.829 55.251 56.100 -0.034 0.000 1.039 69 R CB 0.588 30.840 30.300 -0.080 0.000 1.904 69 R HN 0.181 nan 8.270 nan 0.000 0.529 70 K N 0.018 120.341 120.400 -0.128 0.000 2.221 70 K HA 0.229 4.549 4.320 0.000 0.000 0.243 70 K C -0.730 175.582 176.600 -0.481 0.000 0.968 70 K CA -0.797 55.382 56.287 -0.180 0.000 0.846 70 K CB 1.432 33.875 32.500 -0.095 0.000 1.141 70 K HN 0.400 nan 8.250 nan 0.000 0.434 71 H N -0.503 118.187 119.070 -0.633 0.000 2.929 71 H HA 0.245 4.801 4.556 0.000 0.000 0.358 71 H C 0.167 175.294 175.328 -0.334 0.000 1.111 71 H CA 1.844 57.486 56.048 -0.678 0.000 1.409 71 H CB 0.526 30.103 29.762 -0.309 0.000 1.373 71 H HN 0.713 nan 8.280 nan 0.000 0.610 72 G N 1.003 109.323 108.800 -0.799 0.000 2.489 72 G HA2 0.455 4.415 3.960 0.000 0.000 0.305 72 G HA3 0.455 4.415 3.960 0.000 0.000 0.305 72 G C -0.560 174.136 174.900 -0.340 0.000 1.311 72 G CA -0.437 44.446 45.100 -0.361 0.000 0.813 72 G HN 0.875 nan 8.290 nan 0.000 0.480 73 G N -0.737 107.985 108.800 -0.129 0.000 2.502 73 G HA2 0.594 4.554 3.960 0.000 0.000 0.305 73 G HA3 0.594 4.554 3.960 0.000 0.000 0.305 73 G C -0.944 173.923 174.900 -0.055 0.000 1.190 73 G CA -0.875 44.198 45.100 -0.045 0.000 0.933 73 G HN 0.374 nan 8.290 nan 0.000 0.503 74 P HA -0.050 nan 4.420 nan 0.000 0.220 74 P C 1.113 178.412 177.300 -0.002 0.000 1.148 74 P CA 1.068 64.171 63.100 0.005 0.000 0.803 74 P CB 0.335 32.067 31.700 0.053 0.000 0.782 75 K N -0.726 119.675 120.400 0.001 0.000 2.296 75 K HA -0.005 4.315 4.320 0.000 0.000 0.200 75 K C 0.768 177.359 176.600 -0.015 0.000 1.048 75 K CA 0.432 56.719 56.287 0.000 0.000 0.966 75 K CB -0.242 32.263 32.500 0.008 0.000 0.754 75 K HN 0.223 nan 8.250 nan 0.000 0.466 76 D N 0.585 120.966 120.400 -0.033 0.000 2.393 76 D HA 0.013 4.653 4.640 0.000 0.000 0.246 76 D C 1.143 177.412 176.300 -0.052 0.000 1.275 76 D CA 0.047 54.020 54.000 -0.045 0.000 0.979 76 D CB 0.566 41.327 40.800 -0.066 0.000 1.101 76 D HN -0.108 nan 8.370 nan 0.000 0.505 77 E N -0.376 119.791 120.200 -0.055 0.000 2.330 77 E HA -0.031 4.319 4.350 0.000 0.000 0.200 77 E C 0.038 176.590 176.600 -0.079 0.000 0.922 77 E CA 0.228 56.595 56.400 -0.055 0.000 0.935 77 E CB 0.278 29.955 29.700 -0.039 0.000 0.917 77 E HN 0.320 nan 8.360 nan 0.000 0.491 78 E N 1.875 122.021 120.200 -0.089 0.000 1.963 78 E HA 0.188 4.538 4.350 0.000 0.000 0.274 78 E C -0.826 175.665 176.600 -0.182 0.000 1.061 78 E CA -0.210 56.120 56.400 -0.117 0.000 0.847 78 E CB -0.024 29.619 29.700 -0.095 0.000 1.083 78 E HN 0.005 nan 8.360 nan 0.000 0.402 79 R N 1.393 121.759 120.500 -0.223 0.000 2.709 79 R HA 0.386 4.726 4.340 0.000 0.000 0.270 79 R C -1.270 174.866 176.300 -0.273 0.000 1.038 79 R CA -0.777 55.120 56.100 -0.339 0.000 0.872 79 R CB 0.139 30.277 30.300 -0.270 0.000 1.259 79 R HN 0.349 nan 8.270 nan 0.000 0.473 80 H N 0.086 119.024 119.070 -0.219 0.000 2.615 80 H HA 0.175 4.731 4.556 0.000 0.000 0.363 80 H C 0.822 176.014 175.328 -0.226 0.000 1.148 80 H CA -0.476 55.445 56.048 -0.211 0.000 1.401 80 H CB 1.377 31.060 29.762 -0.133 0.000 1.461 80 H HN 0.315 nan 8.280 nan 0.000 0.588 81 V N 2.119 121.930 119.914 -0.172 0.000 2.490 81 V HA -0.175 3.945 4.120 0.000 0.000 0.250 81 V C 2.136 178.220 176.094 -0.016 0.000 1.061 81 V CA 2.199 64.378 62.300 -0.201 0.000 1.064 81 V CB -0.586 30.952 31.823 -0.475 0.000 0.670 81 V HN 1.044 nan 8.190 nan 0.000 0.461 82 G N -0.596 108.216 108.800 0.018 0.000 3.262 82 G HA2 0.014 3.974 3.960 0.000 0.000 0.228 82 G HA3 0.014 3.974 3.960 0.000 0.000 0.228 82 G C -0.032 174.841 174.900 -0.045 0.000 1.197 82 G CA -0.179 44.950 45.100 0.049 0.000 0.819 82 G HN 0.405 nan 8.290 nan 0.000 0.531 83 D N 0.895 121.279 120.400 -0.027 0.000 2.479 83 D HA 0.221 4.861 4.640 0.000 0.000 0.218 83 D C 1.136 177.490 176.300 0.090 0.000 1.131 83 D CA -0.212 53.774 54.000 -0.023 0.000 0.916 83 D CB 1.436 42.113 40.800 -0.205 0.000 1.022 83 D HN 0.099 nan 8.370 nan 0.000 0.515 84 L N 1.183 122.522 121.223 0.194 0.000 2.612 84 L HA 0.179 4.519 4.340 0.000 0.000 0.230 84 L C 1.649 178.695 176.870 0.293 0.000 1.140 84 L CA 0.022 54.990 54.840 0.213 0.000 0.896 84 L CB -0.202 41.956 42.059 0.166 0.000 1.065 84 L HN 0.559 nan 8.230 nan 0.000 0.447 85 G N 0.517 109.510 108.800 0.322 0.000 2.650 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 85 G C -0.177 174.899 174.900 0.294 0.000 1.263 85 G CA -0.300 44.971 45.100 0.285 0.000 0.960 85 G HN 0.275 nan 8.290 nan 0.000 0.548 86 N N -0.045 118.780 118.700 0.208 0.000 2.242 86 N HA 0.609 5.349 4.740 0.000 0.000 0.292 86 N C -0.307 175.242 175.510 0.065 0.000 1.125 86 N CA 0.289 53.428 53.050 0.148 0.000 0.783 86 N CB 2.613 41.161 38.487 0.102 0.000 1.558 86 N HN 1.313 nan 8.380 nan 0.000 0.472 87 V N -1.406 118.508 119.914 0.000 0.000 2.881 87 V HA 0.747 4.867 4.120 0.000 0.000 0.316 87 V C 0.007 176.096 176.094 -0.007 0.000 1.070 87 V CA -0.399 61.836 62.300 -0.109 0.000 0.976 87 V CB 1.774 33.386 31.823 -0.352 0.000 1.038 87 V HN 0.559 nan 8.190 nan 0.000 0.446 88 T N 2.974 117.517 114.554 -0.019 0.000 2.791 88 T HA 0.737 5.087 4.350 0.000 0.000 0.288 88 T C 0.037 174.753 174.700 0.025 0.000 0.999 88 T CA 0.144 62.257 62.100 0.022 0.000 0.952 88 T CB 1.017 69.889 68.868 0.007 0.000 0.938 88 T HN 1.317 nan 8.240 nan 0.000 0.444 89 A N 3.710 126.581 122.820 0.085 0.000 2.331 89 A HA 0.591 4.911 4.320 0.000 0.000 0.283 89 A C 0.464 178.071 177.584 0.040 0.000 1.142 89 A CA -0.772 51.300 52.037 0.059 0.000 0.812 89 A CB 0.212 19.283 19.000 0.119 0.000 1.074 89 A HN 0.861 nan 8.150 nan 0.000 0.497 90 D N 1.614 122.023 120.400 0.016 0.000 2.469 90 D HA 0.171 4.811 4.640 0.000 0.000 0.278 90 D C 0.768 177.076 176.300 0.014 0.000 1.231 90 D CA -0.256 53.751 54.000 0.011 0.000 1.075 90 D CB 0.319 41.120 40.800 0.002 0.000 1.121 90 D HN 0.391 nan 8.370 nan 0.000 0.571 91 K N -1.064 119.341 120.400 0.009 0.000 2.147 91 K HA -0.078 4.243 4.320 0.000 0.000 0.205 91 K C 0.756 177.360 176.600 0.007 0.000 1.049 91 K CA 1.174 57.467 56.287 0.009 0.000 0.936 91 K CB -0.071 32.433 32.500 0.006 0.000 0.722 91 K HN 0.398 nan 8.250 nan 0.000 0.446 92 D N -0.470 119.932 120.400 0.003 0.000 2.349 92 D HA 0.014 4.655 4.640 0.000 0.000 0.224 92 D C 0.960 177.259 176.300 -0.003 0.000 1.029 92 D CA 0.704 54.704 54.000 -0.001 0.000 0.879 92 D CB 0.636 41.434 40.800 -0.003 0.000 0.906 92 D HN 0.394 nan 8.370 nan 0.000 0.528 93 G N 0.655 109.455 108.800 0.001 0.000 2.143 93 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 93 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 93 G C 0.309 175.194 174.900 -0.025 0.000 0.991 93 G CA 0.197 45.294 45.100 -0.005 0.000 0.689 93 G HN 0.283 nan 8.290 nan 0.000 0.522 94 V N 0.497 120.398 119.914 -0.023 0.000 2.427 94 V HA 0.763 4.883 4.120 0.000 0.000 0.286 94 V C 0.603 176.674 176.094 -0.039 0.000 1.034 94 V CA -0.090 62.189 62.300 -0.035 0.000 0.893 94 V CB 1.729 33.537 31.823 -0.025 0.000 0.982 94 V HN 1.166 nan 8.190 nan 0.000 0.452 95 A N 3.161 125.942 122.820 -0.065 0.000 2.316 95 A HA 0.485 4.806 4.320 0.000 0.000 0.324 95 A C -0.235 177.298 177.584 -0.084 0.000 1.375 95 A CA -0.571 51.419 52.037 -0.079 0.000 0.882 95 A CB 0.062 18.988 19.000 -0.124 0.000 1.152 95 A HN 0.771 nan 8.150 nan 0.000 0.512 96 D N 3.024 123.393 120.400 -0.052 0.000 2.508 96 D HA 0.197 4.838 4.640 0.000 0.000 0.224 96 D C 0.345 176.623 176.300 -0.037 0.000 1.171 96 D CA 0.372 54.355 54.000 -0.030 0.000 1.006 96 D CB 0.821 41.619 40.800 -0.004 0.000 1.073 96 D HN 0.269 nan 8.370 nan 0.000 0.513 97 V N 1.506 121.371 119.914 -0.081 0.000 2.763 97 V HA 0.117 4.237 4.120 0.000 0.000 0.306 97 V C 0.875 176.979 176.094 0.016 0.000 1.059 97 V CA 0.241 62.479 62.300 -0.104 0.000 1.138 97 V CB 1.247 32.924 31.823 -0.243 0.000 0.940 97 V HN 0.440 nan 8.190 nan 0.000 0.489 98 S N 5.590 121.305 115.700 0.025 0.000 2.446 98 S HA 0.596 5.067 4.470 0.000 0.000 0.230 98 S C -1.143 173.495 174.600 0.064 0.000 1.051 98 S CA -0.565 57.682 58.200 0.078 0.000 1.113 98 S CB 0.079 63.307 63.200 0.047 0.000 1.184 98 S HN 0.544 nan 8.310 nan 0.000 0.435 99 I N 2.964 123.592 120.570 0.095 0.000 2.608 99 I HA 0.530 4.700 4.170 0.000 0.000 0.295 99 I C -0.321 175.860 176.117 0.107 0.000 1.049 99 I CA -0.677 60.684 61.300 0.101 0.000 1.063 99 I CB 2.282 40.369 38.000 0.145 0.000 1.248 99 I HN 0.571 nan 8.210 nan 0.000 0.424 100 E N 4.110 124.366 120.200 0.092 0.000 2.199 100 E HA 0.419 4.769 4.350 0.000 0.000 0.265 100 E C -1.827 174.830 176.600 0.095 0.000 0.882 100 E CA -0.511 55.944 56.400 0.091 0.000 0.759 100 E CB 1.951 31.688 29.700 0.062 0.000 1.148 100 E HN 0.542 nan 8.360 nan 0.000 0.412 101 D N 1.459 121.926 120.400 0.113 0.000 2.732 101 D HA 0.327 4.967 4.640 0.000 0.000 0.229 101 D C -0.667 175.695 176.300 0.103 0.000 1.152 101 D CA -0.525 53.539 54.000 0.106 0.000 0.854 101 D CB 2.064 42.940 40.800 0.127 0.000 1.590 101 D HN 0.233 nan 8.370 nan 0.000 0.468 102 S N 0.807 116.558 115.700 0.084 0.000 2.578 102 S HA 0.126 4.596 4.470 0.000 0.000 0.231 102 S C 1.209 175.864 174.600 0.092 0.000 0.994 102 S CA -0.282 57.968 58.200 0.082 0.000 0.956 102 S CB 0.686 63.923 63.200 0.062 0.000 0.870 102 S HN 0.371 nan 8.310 nan 0.000 0.494 103 V N 2.030 121.998 119.914 0.091 0.000 2.922 103 V HA 0.262 4.382 4.120 0.000 0.000 0.242 103 V C 0.977 177.159 176.094 0.146 0.000 1.094 103 V CA 0.225 62.582 62.300 0.095 0.000 1.106 103 V CB -0.281 31.552 31.823 0.017 0.000 0.799 103 V HN 0.555 nan 8.190 nan 0.000 0.474 104 I N -1.363 119.292 120.570 0.141 0.000 3.079 104 I HA 0.607 4.777 4.170 0.000 0.000 0.295 104 I C 0.127 176.351 176.117 0.179 0.000 1.094 104 I CA 0.294 61.703 61.300 0.182 0.000 1.295 104 I CB 1.109 39.214 38.000 0.174 0.000 1.443 104 I HN 0.083 nan 8.210 nan 0.000 0.607 105 S N 1.776 117.572 115.700 0.160 0.000 2.588 105 S HA 0.522 4.992 4.470 0.000 0.000 0.269 105 S C -0.239 174.388 174.600 0.046 0.000 1.157 105 S CA -0.860 57.405 58.200 0.109 0.000 0.824 105 S CB 1.488 64.749 63.200 0.102 0.000 1.126 105 S HN 0.699 nan 8.310 nan 0.000 0.464 106 L N 2.046 123.284 121.223 0.025 0.000 2.700 106 L HA 0.411 4.751 4.340 0.000 0.000 0.234 106 L C -0.292 176.567 176.870 -0.017 0.000 1.156 106 L CA -0.015 54.811 54.840 -0.024 0.000 0.946 106 L CB 0.206 42.259 42.059 -0.009 0.000 1.216 106 L HN 0.515 nan 8.230 nan 0.000 0.493 107 S N -1.019 114.682 115.700 0.001 0.000 2.537 107 S HA 0.795 5.265 4.470 0.000 0.000 0.271 107 S C -0.051 174.547 174.600 -0.002 0.000 1.148 107 S CA -0.206 57.992 58.200 -0.004 0.000 0.868 107 S CB 2.373 65.573 63.200 0.000 0.000 1.115 107 S HN 0.373 nan 8.310 nan 0.000 0.461 108 G N 2.131 110.926 108.800 -0.009 0.000 2.466 108 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 108 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 108 G C -0.277 174.616 174.900 -0.011 0.000 1.237 108 G CA 0.519 45.605 45.100 -0.023 0.000 0.954 108 G HN 0.676 nan 8.290 nan 0.000 0.580 109 D N -0.143 120.213 120.400 -0.074 0.000 2.149 109 D HA 0.131 4.771 4.640 0.000 0.000 0.201 109 D C 1.381 177.786 176.300 0.175 0.000 0.972 109 D CA 1.519 55.497 54.000 -0.038 0.000 0.835 109 D CB -0.086 40.592 40.800 -0.203 0.000 0.966 109 D HN 0.621 nan 8.370 nan 0.000 0.476 110 H N -0.434 118.723 119.070 0.144 0.000 2.533 110 H HA 0.359 4.915 4.556 0.000 0.000 0.281 110 H C -0.319 175.160 175.328 0.252 0.000 1.238 110 H CA -0.605 55.602 56.048 0.266 0.000 1.024 110 H CB 0.407 30.254 29.762 0.141 0.000 1.604 110 H HN -0.090 nan 8.280 nan 0.000 0.531 111 S N 1.698 117.533 115.700 0.225 0.000 2.499 111 S HA 0.090 4.560 4.470 0.000 0.000 0.275 111 S C 1.501 176.007 174.600 -0.157 0.000 1.257 111 S CA -0.716 57.501 58.200 0.028 0.000 1.050 111 S CB 0.204 63.392 63.200 -0.021 0.000 0.937 111 S HN 0.624 nan 8.310 nan 0.000 0.490 112 I N 3.480 123.937 120.570 -0.188 0.000 3.578 112 I HA 0.343 4.514 4.170 0.000 0.000 0.295 112 I C 0.255 176.162 176.117 -0.350 0.000 1.280 112 I CA -0.013 61.079 61.300 -0.346 0.000 1.347 112 I CB -0.055 37.768 38.000 -0.295 0.000 1.051 112 I HN 0.458 nan 8.210 nan 0.000 0.460 113 I N 3.626 124.035 120.570 -0.269 0.000 2.668 113 I HA 0.120 4.290 4.170 0.000 0.000 0.285 113 I C 1.418 177.421 176.117 -0.190 0.000 1.168 113 I CA 1.342 62.508 61.300 -0.223 0.000 1.424 113 I CB 0.451 38.356 38.000 -0.157 0.000 1.377 113 I HN 0.567 nan 8.210 nan 0.000 0.560 114 G N 5.131 113.832 108.800 -0.165 0.000 2.157 114 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 114 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 114 G C 0.401 175.225 174.900 -0.126 0.000 0.982 114 G CA -0.451 44.577 45.100 -0.120 0.000 0.650 114 G HN 0.551 nan 8.290 nan 0.000 0.527 115 R N -0.440 119.948 120.500 -0.186 0.000 2.867 115 R HA 0.734 5.074 4.340 0.000 0.000 0.227 115 R C -0.579 175.649 176.300 -0.121 0.000 1.372 115 R CA -0.267 55.724 56.100 -0.181 0.000 1.083 115 R CB 0.200 30.302 30.300 -0.329 0.000 1.596 115 R HN 0.128 nan 8.270 nan 0.000 0.522 116 T N 1.771 116.278 114.554 -0.079 0.000 2.792 116 T HA 0.306 4.656 4.350 0.000 0.000 0.280 116 T C -0.601 174.070 174.700 -0.049 0.000 0.990 116 T CA -0.595 61.475 62.100 -0.050 0.000 0.960 116 T CB 1.113 69.969 68.868 -0.020 0.000 0.939 116 T HN 0.182 nan 8.240 nan 0.000 0.439 117 L N 5.168 126.354 121.223 -0.061 0.000 2.326 117 L HA 0.713 5.053 4.340 0.000 0.000 0.278 117 L C -0.883 175.924 176.870 -0.104 0.000 1.092 117 L CA -0.079 54.712 54.840 -0.081 0.000 0.810 117 L CB 0.811 42.859 42.059 -0.019 0.000 1.153 117 L HN 0.445 nan 8.230 nan 0.000 0.439 118 V N 5.270 125.096 119.914 -0.146 0.000 2.789 118 V HA 0.526 4.646 4.120 0.000 0.000 0.311 118 V C -0.849 175.155 176.094 -0.151 0.000 1.073 118 V CA -0.802 61.362 62.300 -0.226 0.000 0.921 118 V CB 2.100 33.618 31.823 -0.508 0.000 1.009 118 V HN 0.553 nan 8.190 nan 0.000 0.426 119 V N 4.355 124.198 119.914 -0.119 0.000 2.448 119 V HA 0.569 4.689 4.120 0.000 0.000 0.295 119 V C -0.292 175.722 176.094 -0.133 0.000 1.025 119 V CA -0.255 62.055 62.300 0.016 0.000 0.859 119 V CB 1.288 33.151 31.823 0.066 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.431 120 H N 3.599 122.716 119.070 0.080 0.000 2.505 120 H HA 0.280 4.836 4.556 0.000 0.000 0.358 120 H C 0.710 176.168 175.328 0.216 0.000 1.304 120 H CA 0.190 56.305 56.048 0.112 0.000 1.393 120 H CB 1.659 31.484 29.762 0.105 0.000 1.591 120 H HN 0.817 nan 8.280 nan 0.000 0.595 121 E N 0.630 121.032 120.200 0.336 0.000 2.158 121 E HA -0.029 4.321 4.350 0.000 0.000 0.191 121 E C -0.295 176.442 176.600 0.228 0.000 0.982 121 E CA 0.786 57.360 56.400 0.290 0.000 0.823 121 E CB 0.427 30.231 29.700 0.174 0.000 0.766 121 E HN 0.394 nan 8.360 nan 0.000 0.468 122 K N -0.273 120.211 120.400 0.139 0.000 2.346 122 K HA 0.561 4.882 4.320 0.000 0.000 0.238 122 K C -0.703 175.880 176.600 -0.029 0.000 1.039 122 K CA -0.662 55.618 56.287 -0.011 0.000 0.861 122 K CB 1.681 34.184 32.500 0.004 0.000 1.278 122 K HN 0.014 nan 8.250 nan 0.000 0.460 123 A N 0.832 123.605 122.820 -0.077 0.000 2.366 123 A HA 0.056 4.376 4.320 0.000 0.000 0.249 123 A C -0.361 177.241 177.584 0.029 0.000 1.084 123 A CA 0.053 52.072 52.037 -0.030 0.000 0.794 123 A CB 0.138 19.113 19.000 -0.041 0.000 1.034 123 A HN 0.658 nan 8.150 nan 0.000 0.491 124 D N 0.114 120.567 120.400 0.088 0.000 2.280 124 D HA 0.222 4.862 4.640 0.000 0.000 0.243 124 D C 0.325 176.692 176.300 0.112 0.000 1.129 124 D CA -0.201 53.889 54.000 0.149 0.000 0.848 124 D CB 1.150 42.139 40.800 0.315 0.000 1.107 124 D HN 0.518 nan 8.370 nan 0.000 0.471 125 D N 3.886 124.329 120.400 0.070 0.000 2.363 125 D HA -0.081 4.559 4.640 0.000 0.000 0.226 125 D C 1.134 177.486 176.300 0.086 0.000 1.020 125 D CA 0.058 54.091 54.000 0.055 0.000 0.892 125 D CB -0.336 40.474 40.800 0.017 0.000 0.900 125 D HN 0.523 nan 8.370 nan 0.000 0.531 126 L N -1.398 119.923 121.223 0.163 0.000 4.089 126 L HA -0.227 4.113 4.340 0.000 0.000 0.408 126 L C 1.380 178.338 176.870 0.147 0.000 1.184 126 L CA 0.165 55.108 54.840 0.172 0.000 0.947 126 L CB -2.058 40.056 42.059 0.092 0.000 2.066 126 L HN 0.460 nan 8.230 nan 0.000 0.851 127 G N -0.322 108.580 108.800 0.170 0.000 2.179 127 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 127 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 127 G C 0.593 175.512 174.900 0.032 0.000 0.977 127 G CA 0.671 45.828 45.100 0.095 0.000 0.641 127 G HN 0.508 nan 8.290 nan 0.000 0.533 128 K N 0.590 121.008 120.400 0.030 0.000 2.577 128 K HA 0.382 4.703 4.320 0.000 0.000 0.210 128 K C 1.961 178.565 176.600 0.006 0.000 1.048 128 K CA 0.290 56.585 56.287 0.013 0.000 1.188 128 K CB 0.508 33.017 32.500 0.014 0.000 0.910 128 K HN 0.273 nan 8.250 nan 0.000 0.483 129 G N 0.455 109.256 108.800 0.001 0.000 2.813 129 G HA2 0.035 3.995 3.960 0.000 0.000 0.209 129 G HA3 0.035 3.995 3.960 0.000 0.000 0.209 129 G C 1.033 175.928 174.900 -0.009 0.000 1.150 129 G CA 0.305 45.401 45.100 -0.006 0.000 0.785 129 G HN 0.421 nan 8.290 nan 0.000 0.535 130 G N 0.149 108.945 108.800 -0.008 0.000 2.155 130 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 130 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 130 G C 0.307 175.200 174.900 -0.011 0.000 0.983 130 G CA 0.690 45.785 45.100 -0.009 0.000 0.676 130 G HN 1.010 nan 8.290 nan 0.000 0.528 131 N N -1.787 116.904 118.700 -0.016 0.000 3.229 131 N HA 0.464 5.204 4.740 0.000 0.000 0.315 131 N C 0.682 176.179 175.510 -0.022 0.000 1.520 131 N CA -0.438 52.602 53.050 -0.017 0.000 0.769 131 N CB 0.463 38.939 38.487 -0.017 0.000 1.766 131 N HN -0.140 nan 8.380 nan 0.000 0.618 132 E N 0.234 120.421 120.200 -0.022 0.000 2.015 132 E HA -0.102 4.248 4.350 0.000 0.000 0.191 132 E C 1.071 177.648 176.600 -0.038 0.000 0.991 132 E CA 1.185 57.571 56.400 -0.024 0.000 0.802 132 E CB -0.196 29.492 29.700 -0.019 0.000 0.759 132 E HN 0.550 nan 8.360 nan 0.000 0.447 133 E N 0.502 120.676 120.200 -0.044 0.000 2.273 133 E HA -0.149 4.202 4.350 0.000 0.000 0.198 133 E C 2.016 178.556 176.600 -0.099 0.000 1.002 133 E CA 0.552 56.911 56.400 -0.068 0.000 0.828 133 E CB -0.237 29.428 29.700 -0.058 0.000 0.747 133 E HN 0.051 nan 8.360 nan 0.000 0.491 134 S N 0.103 115.759 115.700 -0.075 0.000 2.368 134 S HA -0.104 4.366 4.470 0.000 0.000 0.224 134 S C 1.934 176.488 174.600 -0.077 0.000 1.029 134 S CA 1.753 59.905 58.200 -0.081 0.000 0.988 134 S CB -0.108 63.069 63.200 -0.039 0.000 0.838 134 S HN 0.452 nan 8.310 nan 0.000 0.462 135 T N -1.344 113.183 114.554 -0.044 0.000 3.148 135 T HA 0.284 4.635 4.350 0.000 0.000 0.253 135 T C 1.248 175.944 174.700 -0.006 0.000 1.134 135 T CA 0.250 62.342 62.100 -0.014 0.000 1.051 135 T CB 0.184 69.041 68.868 -0.017 0.000 0.959 135 T HN 0.406 nan 8.240 nan 0.000 0.525 136 E N 1.254 121.413 120.200 -0.069 0.000 2.176 136 E HA 0.015 4.365 4.350 0.000 0.000 0.194 136 E C 2.009 178.463 176.600 -0.244 0.000 0.947 136 E CA 1.023 57.374 56.400 -0.081 0.000 0.960 136 E CB 0.488 30.132 29.700 -0.094 0.000 1.002 136 E HN 0.571 nan 8.360 nan 0.000 0.479 137 T N -3.384 110.949 114.554 -0.370 0.000 3.010 137 T HA 0.279 4.630 4.350 0.000 0.000 0.257 137 T C 1.308 175.611 174.700 -0.660 0.000 1.020 137 T CA 0.609 62.392 62.100 -0.529 0.000 0.938 137 T CB 1.024 69.728 68.868 -0.273 0.000 1.049 137 T HN 0.345 nan 8.240 nan 0.000 0.522 138 G N 2.583 110.982 108.800 -0.670 0.000 2.155 138 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 138 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 138 G C 0.446 175.231 174.900 -0.192 0.000 0.983 138 G CA 0.153 44.957 45.100 -0.494 0.000 0.676 138 G HN 0.623 nan 8.290 nan 0.000 0.528 139 N N -2.083 116.515 118.700 -0.170 0.000 2.714 139 N HA -0.301 4.439 4.740 0.000 0.000 0.250 139 N C 1.607 177.075 175.510 -0.070 0.000 1.117 139 N CA 1.447 54.442 53.050 -0.091 0.000 0.719 139 N CB -1.308 37.145 38.487 -0.056 0.000 1.081 139 N HN 1.526 nan 8.380 nan 0.000 0.557 140 A N 0.059 122.812 122.820 -0.111 0.000 2.070 140 A HA 0.315 4.635 4.320 0.000 0.000 0.220 140 A C 1.585 179.145 177.584 -0.039 0.000 1.159 140 A CA 2.283 54.256 52.037 -0.107 0.000 0.656 140 A CB -0.276 18.553 19.000 -0.285 0.000 0.800 140 A HN 1.256 nan 8.150 nan 0.000 0.453 141 G N -1.168 107.618 108.800 -0.023 0.000 2.508 141 G HA2 0.005 3.965 3.960 0.000 0.000 0.220 141 G HA3 0.005 3.965 3.960 0.000 0.000 0.220 141 G C 0.224 175.247 174.900 0.205 0.000 1.287 141 G CA 0.173 45.321 45.100 0.080 0.000 0.916 141 G HN 1.585 nan 8.290 nan 0.000 0.574 142 S N -0.345 115.474 115.700 0.198 0.000 2.614 142 S HA 0.625 5.095 4.470 0.000 0.000 0.265 142 S C 0.361 175.108 174.600 0.244 0.000 1.303 142 S CA -0.050 58.271 58.200 0.201 0.000 1.000 142 S CB 1.196 64.463 63.200 0.112 0.000 0.935 142 S HN 0.789 nan 8.310 nan 0.000 0.551 143 R N 1.223 121.787 120.500 0.108 0.000 2.235 143 R HA 0.316 4.656 4.340 0.000 0.000 0.338 143 R C 0.599 176.864 176.300 -0.059 0.000 1.087 143 R CA -0.267 55.786 56.100 -0.079 0.000 0.948 143 R CB 0.133 30.359 30.300 -0.122 0.000 1.099 143 R HN 0.620 nan 8.270 nan 0.000 0.483 144 L N 1.392 122.579 121.223 -0.060 0.000 2.023 144 L HA 0.052 4.392 4.340 0.000 0.000 0.205 144 L C 0.980 177.815 176.870 -0.059 0.000 1.073 144 L CA 1.055 55.870 54.840 -0.041 0.000 0.745 144 L CB -0.130 41.903 42.059 -0.043 0.000 0.900 144 L HN 0.570 nan 8.230 nan 0.000 0.435 145 A N -1.551 121.220 122.820 -0.082 0.000 2.587 145 A HA 0.626 4.946 4.320 0.000 0.000 0.293 145 A C -1.036 176.497 177.584 -0.085 0.000 1.087 145 A CA -0.489 51.506 52.037 -0.069 0.000 0.692 145 A CB 1.444 20.411 19.000 -0.055 0.000 1.291 145 A HN 0.358 nan 8.150 nan 0.000 0.407 146 c N -1.257 117.301 118.600 -0.070 0.000 3.332 146 c HA 1.050 5.621 4.570 0.000 0.000 0.329 146 c C 0.029 174.093 174.090 -0.043 0.000 1.434 146 c CA -0.207 56.077 56.329 -0.074 0.000 1.314 146 c CB 1.202 43.642 42.510 -0.117 0.000 1.664 146 c HN 2.388 nan 8.230 nan 0.000 0.457 147 G N 0.040 108.817 108.800 -0.038 0.000 2.752 147 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 147 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 147 G C -1.451 173.430 174.900 -0.032 0.000 1.434 147 G CA -0.404 44.681 45.100 -0.025 0.000 1.004 147 G HN 1.247 nan 8.290 nan 0.000 0.560 148 V N 3.143 123.035 119.914 -0.035 0.000 2.529 148 V HA 0.134 4.254 4.120 0.000 0.000 0.292 148 V C 0.945 177.000 176.094 -0.066 0.000 1.028 148 V CA -0.008 62.262 62.300 -0.050 0.000 1.074 148 V CB 0.794 32.592 31.823 -0.041 0.000 0.958 148 V HN 0.550 nan 8.190 nan 0.000 0.481 149 I N 4.963 125.467 120.570 -0.111 0.000 2.517 149 I HA 0.362 4.532 4.170 0.000 0.000 0.285 149 I C 0.986 177.018 176.117 -0.142 0.000 1.106 149 I CA 0.633 61.836 61.300 -0.162 0.000 1.402 149 I CB 0.441 38.249 38.000 -0.319 0.000 1.399 149 I HN 0.735 nan 8.210 nan 0.000 0.535 150 G N 6.439 115.177 108.800 -0.103 0.000 2.498 150 G HA2 0.661 4.621 3.960 0.000 0.000 0.312 150 G HA3 0.661 4.621 3.960 0.000 0.000 0.312 150 G C -0.566 174.292 174.900 -0.070 0.000 1.230 150 G CA -0.842 44.211 45.100 -0.079 0.000 0.968 150 G HN 0.465 nan 8.290 nan 0.000 0.481 151 I N 1.038 121.575 120.570 -0.055 0.000 2.648 151 I HA 0.340 4.511 4.170 0.000 0.000 0.284 151 I C 0.927 177.031 176.117 -0.021 0.000 1.153 151 I CA 0.325 61.602 61.300 -0.038 0.000 1.426 151 I CB 1.087 39.068 38.000 -0.030 0.000 1.381 151 I HN 0.546 nan 8.210 nan 0.000 0.571 152 A N 6.149 128.965 122.820 -0.007 0.000 2.387 152 A HA 0.569 4.889 4.320 0.000 0.000 0.303 152 A C -0.589 177.005 177.584 0.016 0.000 1.145 152 A CA -0.578 51.461 52.037 0.004 0.000 0.801 152 A CB 1.550 20.555 19.000 0.009 0.000 1.342 152 A HN 0.696 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.812 119.800 0.020 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 153 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481