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 2qox_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 L N 0.426 121.649 121.223 0.000 0.000 2.348 3 L HA 0.140 4.480 4.340 -0.000 0.000 0.200 3 L C 1.434 178.304 176.870 0.000 0.000 1.154 3 L CA 0.873 55.714 54.840 0.000 0.000 0.856 3 L CB -0.131 41.928 42.059 0.000 0.000 1.297 3 L HN 0.520 nan 8.230 nan 0.000 0.550 4 N N -1.584 117.116 118.700 0.000 0.000 2.782 4 N HA -0.379 4.361 4.740 -0.000 0.000 0.218 4 N C 1.277 176.787 175.510 0.000 0.000 0.208 4 N CA 1.550 54.600 53.050 0.000 0.000 3.966 4 N CB -1.415 37.072 38.487 0.000 0.000 0.926 4 N HN 0.909 nan 8.380 nan 0.000 0.246 5 T N 0.910 115.464 114.554 0.000 0.000 2.755 5 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 5 T C 0.897 175.597 174.700 0.000 0.000 1.041 5 T CA 1.805 63.905 62.100 0.000 0.000 1.147 5 T CB -1.016 67.852 68.868 0.000 0.000 0.847 5 T HN 0.543 nan 8.240 nan 0.000 0.478 6 L N -0.416 120.807 121.223 0.000 0.000 2.307 6 L HA 0.809 5.149 4.340 -0.000 0.000 0.282 6 L C -0.491 176.379 176.870 0.000 0.000 1.051 6 L CA -1.022 53.818 54.840 0.000 0.000 0.804 6 L CB 1.757 43.816 42.059 0.000 0.000 1.197 6 L HN -0.102 nan 8.230 nan 0.000 0.431 7 S N 1.774 117.474 115.700 0.000 0.000 2.648 7 S HA 0.718 5.188 4.470 -0.000 0.000 0.305 7 S C -2.100 172.501 174.600 0.001 0.000 1.094 7 S CA -0.879 57.321 58.200 0.001 0.000 0.983 7 S CB 1.407 64.608 63.200 0.001 0.000 1.101 7 S HN 0.657 nan 8.310 nan 0.000 0.514 8 P HA 0.335 nan 4.420 nan 0.000 0.272 8 P C 0.426 177.727 177.300 0.001 0.000 1.248 8 P CA -0.344 62.756 63.100 0.001 0.000 0.799 8 P CB 0.126 31.826 31.700 0.001 0.000 0.997 9 A N 0.211 123.031 122.820 0.001 0.000 2.877 9 A HA 0.096 4.416 4.320 -0.000 0.000 0.167 9 A C 0.299 177.883 177.584 0.001 0.000 1.210 9 A CA 1.360 53.398 52.037 0.001 0.000 0.889 9 A CB -0.682 18.318 19.000 0.001 0.000 0.935 9 A HN 0.586 nan 8.150 nan 0.000 0.544 10 E N -3.748 116.452 120.200 0.001 0.000 2.397 10 E HA 0.456 4.806 4.350 -0.000 0.000 0.293 10 E C -0.025 176.576 176.600 0.001 0.000 0.930 10 E CA 0.539 56.940 56.400 0.001 0.000 0.793 10 E CB 1.049 30.750 29.700 0.001 0.000 1.259 10 E HN 1.611 nan 8.360 nan 0.000 0.406 11 G N 2.613 111.413 108.800 0.001 0.000 2.196 11 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 11 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 11 G C 1.174 176.075 174.900 0.001 0.000 0.975 11 G CA 1.200 46.301 45.100 0.001 0.000 0.648 11 G HN 0.529 nan 8.290 nan 0.000 0.538 12 S N 0.182 115.883 115.700 0.001 0.000 2.359 12 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 12 S C 1.145 175.745 174.600 0.001 0.000 1.039 12 S CA 1.585 59.786 58.200 0.001 0.000 1.042 12 S CB -0.068 63.132 63.200 0.001 0.000 0.915 12 S HN 0.549 nan 8.310 nan 0.000 0.439 13 K N 2.228 122.628 120.400 0.001 0.000 2.296 13 K HA 0.281 4.601 4.320 -0.000 0.000 0.257 13 K C -0.535 176.066 176.600 0.002 0.000 1.088 13 K CA -0.205 56.082 56.287 0.001 0.000 0.980 13 K CB 0.669 33.169 32.500 0.001 0.000 1.430 13 K HN -0.003 nan 8.250 nan 0.000 0.441 14 K N 2.050 122.451 120.400 0.002 0.000 3.277 14 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 14 K C 0.983 177.585 176.600 0.002 0.000 1.182 14 K CA 0.122 56.410 56.287 0.002 0.000 1.219 14 K CB -0.715 31.787 32.500 0.002 0.000 1.373 14 K HN 0.647 nan 8.250 nan 0.000 0.392 15 A N 0.653 123.475 122.820 0.002 0.000 4.404 15 A HA -0.281 4.039 4.320 -0.000 0.000 0.367 15 A C 0.941 178.526 177.584 0.003 0.000 1.591 15 A CA 1.956 53.994 52.037 0.002 0.000 0.807 15 A CB -1.732 17.270 19.000 0.002 0.000 1.524 15 A HN 0.917 nan 8.150 nan 0.000 0.540 16 G N -2.073 106.728 108.800 0.003 0.000 2.402 16 G HA2 0.519 4.479 3.960 -0.000 0.000 0.666 16 G HA3 0.519 4.479 3.960 -0.000 0.000 0.666 16 G C -0.414 174.489 174.900 0.004 0.000 1.402 16 G CA 0.568 45.670 45.100 0.003 0.000 0.920 16 G HN 1.911 nan 8.290 nan 0.000 0.651 17 K N -0.080 120.323 120.400 0.004 0.000 2.185 17 K HA 0.577 4.897 4.320 -0.000 0.000 0.245 17 K C 0.814 177.417 176.600 0.005 0.000 1.035 17 K CA 0.335 56.626 56.287 0.005 0.000 0.847 17 K CB 0.821 33.324 32.500 0.006 0.000 1.056 17 K HN 0.643 nan 8.250 nan 0.000 0.518 18 R N -0.766 119.738 120.500 0.006 0.000 3.730 18 R HA 0.163 4.503 4.340 -0.000 0.000 0.089 18 R C -0.486 175.817 176.300 0.006 0.000 0.744 18 R CA 0.197 56.300 56.100 0.005 0.000 1.870 18 R CB -0.413 29.890 30.300 0.005 0.000 1.596 18 R HN 0.638 nan 8.270 nan 0.000 0.447 19 L N -0.563 120.664 121.223 0.007 0.000 0.587 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.356 19 L C 0.764 177.639 176.870 0.008 0.000 0.984 19 L CA 1.146 55.991 54.840 0.009 0.000 1.223 19 L CB -1.118 40.947 42.059 0.010 0.000 0.012 19 L HN 0.572 nan 8.230 nan 0.000 0.092 20 G N -0.593 108.213 108.800 0.010 0.000 2.168 20 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 20 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 20 G C 0.315 175.220 174.900 0.008 0.000 0.997 20 G CA 0.551 45.656 45.100 0.009 0.000 0.708 20 G HN 0.633 nan 8.290 nan 0.000 0.520 21 R N 0.262 120.767 120.500 0.008 0.000 3.135 21 R HA 0.519 4.859 4.340 -0.000 0.000 0.343 21 R C 1.249 177.554 176.300 0.007 0.000 1.227 21 R CA -0.090 56.014 56.100 0.007 0.000 1.227 21 R CB -0.165 30.138 30.300 0.006 0.000 1.436 21 R HN 1.541 nan 8.270 nan 0.000 0.595 22 G N 0.860 109.665 108.800 0.008 0.000 2.801 22 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.244 22 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.244 22 G C 0.978 175.884 174.900 0.009 0.000 1.385 22 G CA -0.105 45.001 45.100 0.009 0.000 0.894 22 G HN 0.288 nan 8.290 nan 0.000 0.562 23 I N 2.049 122.624 120.570 0.008 0.000 2.315 23 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 23 I C 3.073 179.193 176.117 0.006 0.000 1.125 23 I CA 2.243 63.548 61.300 0.007 0.000 1.392 23 I CB -1.239 36.764 38.000 0.006 0.000 1.065 23 I HN 0.993 nan 8.210 nan 0.000 0.424 24 G N 1.131 109.935 108.800 0.005 0.000 3.017 24 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.232 24 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.232 24 G C 1.694 176.597 174.900 0.005 0.000 1.165 24 G CA 2.314 47.416 45.100 0.005 0.000 0.761 24 G HN 0.543 nan 8.290 nan 0.000 0.876 25 S N 0.138 115.841 115.700 0.005 0.000 2.528 25 S HA 0.208 4.678 4.470 -0.000 0.000 0.244 25 S C 2.088 176.691 174.600 0.006 0.000 0.982 25 S CA 1.336 59.539 58.200 0.005 0.000 0.953 25 S CB -0.466 62.737 63.200 0.006 0.000 0.754 25 S HN 2.278 nan 8.310 nan 0.000 0.529 26 G N 0.037 108.840 108.800 0.006 0.000 2.199 26 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 26 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 26 G C 0.025 174.931 174.900 0.009 0.000 0.982 26 G CA 0.250 45.353 45.100 0.006 0.000 0.632 26 G HN 0.549 nan 8.290 nan 0.000 0.529 27 L N 2.456 123.685 121.223 0.010 0.000 3.047 27 L HA 0.588 4.928 4.340 -0.000 0.000 0.242 27 L C 1.773 178.652 176.870 0.015 0.000 1.315 27 L CA 0.301 55.149 54.840 0.013 0.000 1.042 27 L CB 0.189 42.255 42.059 0.012 0.000 1.420 27 L HN 0.306 nan 8.230 nan 0.000 0.517 28 G N 0.431 109.241 108.800 0.017 0.000 2.751 28 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.142 28 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.142 28 G C 0.516 175.430 174.900 0.023 0.000 1.783 28 G CA -0.219 44.892 45.100 0.018 0.000 1.018 28 G HN 0.514 nan 8.290 nan 0.000 0.474 29 K N -1.124 119.292 120.400 0.028 0.000 2.218 29 K HA 0.119 4.439 4.320 -0.000 0.000 0.250 29 K C 1.014 177.640 176.600 0.042 0.000 1.024 29 K CA 1.355 57.661 56.287 0.032 0.000 0.842 29 K CB -0.336 32.188 32.500 0.040 0.000 1.041 29 K HN 1.168 nan 8.250 nan 0.000 0.522 30 T N -5.039 109.537 114.554 0.037 0.000 7.714 30 T HA -0.245 4.105 4.350 -0.000 0.000 0.312 30 T C 1.111 175.832 174.700 0.035 0.000 1.937 30 T CA 1.760 63.886 62.100 0.043 0.000 2.886 30 T CB -2.679 66.262 68.868 0.121 0.000 2.426 30 T HN 1.959 nan 8.240 nan 0.000 1.226 31 G N 1.211 110.026 108.800 0.026 0.000 2.439 31 G HA2 0.156 4.116 3.960 -0.000 0.000 0.305 31 G HA3 0.156 4.116 3.960 -0.000 0.000 0.305 31 G C 1.936 176.850 174.900 0.023 0.000 0.966 31 G CA 0.786 45.898 45.100 0.020 0.000 0.890 31 G HN 2.443 nan 8.290 nan 0.000 0.513 32 G N -0.313 108.505 108.800 0.030 0.000 2.225 32 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.272 32 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.272 32 G C 1.179 176.096 174.900 0.029 0.000 0.996 32 G CA 1.470 46.587 45.100 0.029 0.000 0.710 32 G HN 1.711 nan 8.290 nan 0.000 0.522 33 R N -0.103 120.416 120.500 0.031 0.000 2.388 33 R HA 0.517 4.857 4.340 -0.000 0.000 0.247 33 R C 1.110 177.433 176.300 0.038 0.000 0.931 33 R CA 0.676 56.792 56.100 0.028 0.000 1.082 33 R CB 0.048 30.360 30.300 0.020 0.000 1.135 33 R HN 1.599 nan 8.270 nan 0.000 0.525 34 G N 0.480 109.315 108.800 0.058 0.000 2.362 34 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.517 34 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.517 34 G C -1.828 173.162 174.900 0.151 0.000 1.256 34 G CA -0.755 44.395 45.100 0.084 0.000 1.027 34 G HN 0.398 nan 8.290 nan 0.000 0.491 35 H N 0.988 120.060 119.070 0.004 0.000 2.970 35 H HA 0.621 5.177 4.556 -0.000 0.000 0.315 35 H C 0.345 175.676 175.328 0.004 0.000 0.992 35 H CA 0.298 56.348 56.048 0.003 0.000 1.363 35 H CB 0.771 30.534 29.762 0.003 0.000 1.532 35 H HN 0.930 nan 8.280 nan 0.000 0.514 36 K N 1.750 122.080 120.400 -0.117 0.000 0.820 36 K HA -0.079 4.241 4.320 -0.000 0.000 0.789 36 K C 0.374 176.968 176.600 -0.010 0.000 2.208 36 K CA 1.387 57.632 56.287 -0.069 0.000 1.494 36 K CB -0.437 32.030 32.500 -0.055 0.000 2.681 36 K HN 1.130 nan 8.250 nan 0.000 0.276 37 G N -0.255 108.541 108.800 -0.008 0.000 2.526 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.250 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.250 37 G C 0.028 174.932 174.900 0.006 0.000 1.289 37 G CA 0.594 45.698 45.100 0.006 0.000 0.947 37 G HN 0.657 nan 8.290 nan 0.000 0.517 38 Q N -0.644 119.165 119.800 0.015 0.000 2.250 38 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 38 Q C 2.436 178.448 176.000 0.020 0.000 0.941 38 Q CA 0.997 56.811 55.803 0.020 0.000 0.872 38 Q CB -0.192 28.565 28.738 0.032 0.000 0.965 38 Q HN 0.429 nan 8.270 nan 0.000 0.480 39 K N 0.872 121.284 120.400 0.021 0.000 2.189 39 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 39 K C 1.847 178.457 176.600 0.017 0.000 1.046 39 K CA 1.519 57.819 56.287 0.022 0.000 0.928 39 K CB -0.319 32.195 32.500 0.022 0.000 0.720 39 K HN 0.372 nan 8.250 nan 0.000 0.458 40 S N -0.681 115.025 115.700 0.010 0.000 3.320 40 S HA 0.231 4.701 4.470 -0.000 0.000 0.185 40 S C 0.323 174.924 174.600 0.001 0.000 1.028 40 S CA -0.570 57.632 58.200 0.003 0.000 1.641 40 S CB 0.477 63.671 63.200 -0.009 0.000 0.630 40 S HN 0.140 nan 8.310 nan 0.000 0.555 41 R N 0.046 120.543 120.500 -0.006 0.000 3.646 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.562 41 R C 0.211 176.510 176.300 -0.002 0.000 0.241 41 R CA 0.861 56.958 56.100 -0.005 0.000 1.740 41 R CB -1.945 28.355 30.300 -0.001 0.000 0.962 41 R HN 0.802 nan 8.270 nan 0.000 0.584 42 S N 1.408 117.108 115.700 -0.001 0.000 3.944 42 S HA 0.287 4.757 4.470 -0.000 0.000 0.215 42 S C 0.748 175.350 174.600 0.003 0.000 1.220 42 S CA 1.205 59.405 58.200 0.000 0.000 0.950 42 S CB -1.209 61.990 63.200 -0.000 0.000 1.615 42 S HN 1.129 nan 8.310 nan 0.000 0.466 43 G N 3.216 112.019 108.800 0.005 0.000 2.374 43 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.289 43 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.289 43 G C 0.234 175.140 174.900 0.011 0.000 1.004 43 G CA -0.172 44.932 45.100 0.008 0.000 1.292 43 G HN 1.071 nan 8.290 nan 0.000 0.502 44 G N 0.419 109.227 108.800 0.014 0.000 3.058 44 G HA2 0.709 4.669 3.960 -0.000 0.000 0.316 44 G HA3 0.709 4.669 3.960 -0.000 0.000 0.316 44 G C 0.698 175.615 174.900 0.029 0.000 0.951 44 G CA 0.554 45.665 45.100 0.020 0.000 1.535 44 G HN 0.986 nan 8.290 nan 0.000 0.500 45 G N -0.064 108.755 108.800 0.031 0.000 2.535 45 G HA2 0.611 4.571 3.960 -0.000 0.000 0.303 45 G HA3 0.611 4.571 3.960 -0.000 0.000 0.303 45 G C -0.282 174.656 174.900 0.063 0.000 1.237 45 G CA -0.386 44.739 45.100 0.041 0.000 0.986 45 G HN 0.967 nan 8.290 nan 0.000 0.494 46 V N -1.721 118.245 119.914 0.086 0.000 2.628 46 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 46 V C 0.434 176.613 176.094 0.142 0.000 1.045 46 V CA -1.375 61.015 62.300 0.151 0.000 0.905 46 V CB 1.409 33.351 31.823 0.198 0.000 0.997 46 V HN 0.961 nan 8.190 nan 0.000 0.436 47 R N 2.359 122.941 120.500 0.137 0.000 2.678 47 R HA 0.047 4.387 4.340 -0.000 0.000 0.264 47 R C 0.189 176.574 176.300 0.142 0.000 0.995 47 R CA 0.079 56.219 56.100 0.066 0.000 1.098 47 R CB 0.295 30.537 30.300 -0.097 0.000 0.949 47 R HN 0.781 nan 8.270 nan 0.000 0.422 48 R N 2.655 123.201 120.500 0.077 0.000 2.484 48 R HA 0.082 4.422 4.340 -0.000 0.000 0.293 48 R C 0.797 177.178 176.300 0.135 0.000 1.023 48 R CA 1.045 57.187 56.100 0.071 0.000 1.037 48 R CB 0.430 30.729 30.300 -0.001 0.000 0.951 48 R HN 0.975 nan 8.270 nan 0.000 0.418 49 G N 3.123 112.025 108.800 0.170 0.000 2.249 49 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 49 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 49 G C -0.072 175.070 174.900 0.403 0.000 1.036 49 G CA -0.077 45.186 45.100 0.271 0.000 0.824 49 G HN 0.713 nan 8.290 nan 0.000 0.504 50 F N 1.698 121.722 119.950 0.124 0.000 2.560 50 F HA 0.356 4.883 4.527 -0.000 0.000 0.338 50 F C 0.902 176.729 175.800 0.046 0.000 1.201 50 F CA -1.009 57.042 58.000 0.086 0.000 1.291 50 F CB 0.059 39.096 39.000 0.062 0.000 1.627 50 F HN 0.282 nan 8.300 nan 0.000 0.588 51 E N 3.707 123.909 120.200 0.002 0.000 2.481 51 E HA 0.039 4.389 4.350 -0.000 0.000 0.240 51 E C 1.309 177.700 176.600 -0.349 0.000 1.193 51 E CA 0.578 56.898 56.400 -0.134 0.000 0.955 51 E CB -0.055 29.611 29.700 -0.057 0.000 1.006 51 E HN 0.939 nan 8.360 nan 0.000 0.483 52 G N 4.011 112.526 108.800 -0.474 0.000 2.774 52 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.342 52 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.342 52 G C 0.875 175.251 174.900 -0.873 0.000 1.185 52 G CA 0.435 45.217 45.100 -0.531 0.000 0.956 52 G HN 0.722 nan 8.290 nan 0.000 0.561 53 G N -0.393 108.155 108.800 -0.420 0.000 2.408 53 G HA2 0.453 4.413 3.960 -0.000 0.000 0.190 53 G HA3 0.453 4.413 3.960 -0.000 0.000 0.190 53 G C 0.767 175.661 174.900 -0.010 0.000 1.377 53 G CA 1.141 46.138 45.100 -0.171 0.000 0.690 53 G HN 1.203 nan 8.290 nan 0.000 1.014 54 Q N -0.053 119.709 119.800 -0.063 0.000 2.730 54 Q HA 0.206 4.546 4.340 -0.000 0.000 0.255 54 Q C 0.021 176.008 176.000 -0.023 0.000 1.155 54 Q CA -0.080 55.702 55.803 -0.035 0.000 1.035 54 Q CB 0.417 29.124 28.738 -0.052 0.000 1.335 54 Q HN 0.092 nan 8.270 nan 0.000 0.556 55 M N 2.259 121.836 119.600 -0.038 0.000 2.427 55 M HA 0.150 4.630 4.480 -0.000 0.000 0.345 55 M C -2.251 173.981 176.300 -0.114 0.000 1.653 55 M CA -1.513 53.745 55.300 -0.070 0.000 1.138 55 M CB 0.408 32.966 32.600 -0.070 0.000 1.995 55 M HN 0.469 nan 8.290 nan 0.000 0.459 56 P HA -0.102 nan 4.420 nan 0.000 0.270 56 P C 0.646 177.791 177.300 -0.259 0.000 1.221 56 P CA -0.165 62.788 63.100 -0.245 0.000 0.788 56 P CB 0.487 31.881 31.700 -0.510 0.000 0.904 57 L N 2.456 123.604 121.223 -0.125 0.000 1.989 57 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 57 L C 1.870 178.711 176.870 -0.048 0.000 1.071 57 L CA 1.756 56.571 54.840 -0.042 0.000 0.749 57 L CB -1.502 40.588 42.059 0.051 0.000 0.890 57 L HN 0.471 nan 8.230 nan 0.000 0.431 58 Y N -1.887 118.414 120.300 0.002 0.000 2.572 58 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 58 Y C 1.481 177.372 175.900 -0.016 0.000 1.224 58 Y CA -0.033 58.060 58.100 -0.011 0.000 1.260 58 Y CB -0.660 37.798 38.460 -0.003 0.000 1.078 58 Y HN 0.080 nan 8.280 nan 0.000 0.491 59 R N -0.253 120.089 120.500 -0.263 0.000 2.650 59 R HA 0.225 4.565 4.340 -0.000 0.000 0.212 59 R C 1.677 177.902 176.300 -0.124 0.000 0.904 59 R CA 0.161 56.131 56.100 -0.216 0.000 1.021 59 R CB -0.029 30.071 30.300 -0.333 0.000 1.519 59 R HN 0.344 nan 8.270 nan 0.000 0.639 60 R N 0.448 120.879 120.500 -0.115 0.000 2.119 60 R HA 0.133 4.473 4.340 -0.000 0.000 0.222 60 R C -0.085 176.182 176.300 -0.055 0.000 1.088 60 R CA 0.598 56.655 56.100 -0.073 0.000 0.984 60 R CB 0.046 30.309 30.300 -0.062 0.000 0.884 60 R HN -0.142 nan 8.270 nan 0.000 0.447 61 L N 1.818 123.009 121.223 -0.054 0.000 2.276 61 L HA 0.283 4.623 4.340 -0.000 0.000 0.286 61 L C -1.780 175.036 176.870 -0.090 0.000 1.061 61 L CA -1.770 53.035 54.840 -0.058 0.000 0.807 61 L CB 0.402 42.434 42.059 -0.045 0.000 1.177 61 L HN -0.137 nan 8.230 nan 0.000 0.429 62 P HA 0.161 nan 4.420 nan 0.000 0.282 62 P C -1.065 176.087 177.300 -0.246 0.000 1.273 62 P CA -0.318 62.707 63.100 -0.126 0.000 0.809 62 P CB 0.361 32.008 31.700 -0.088 0.000 1.246 63 K N -0.743 119.504 120.400 -0.254 0.000 2.502 63 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 63 K C -1.426 175.020 176.600 -0.256 0.000 0.938 63 K CA -0.736 55.316 56.287 -0.392 0.000 0.819 63 K CB 1.521 33.913 32.500 -0.180 0.000 1.333 63 K HN 0.247 nan 8.250 nan 0.000 0.434 64 F N -0.049 119.928 119.950 0.046 0.000 2.564 64 F HA 0.483 5.010 4.527 0.000 0.000 0.361 64 F C 0.418 176.265 175.800 0.079 0.000 1.161 64 F CA -1.325 56.709 58.000 0.057 0.000 1.198 64 F CB 0.468 39.500 39.000 0.054 0.000 1.424 64 F HN 0.744 nan 8.300 nan 0.000 0.517 65 G N 1.079 110.050 108.800 0.285 0.000 2.466 65 G HA2 0.292 4.252 3.960 -0.000 0.000 0.279 65 G HA3 0.292 4.252 3.960 -0.000 0.000 0.279 65 G C -0.674 174.421 174.900 0.325 0.000 1.410 65 G CA -0.096 45.152 45.100 0.247 0.000 1.065 65 G HN 0.993 nan 8.290 nan 0.000 0.547 66 F N -0.639 119.351 119.950 0.067 0.000 2.145 66 F HA -0.121 4.406 4.527 -0.000 0.000 0.508 66 F C 0.287 176.105 175.800 0.030 0.000 1.275 66 F CA 0.300 58.323 58.000 0.040 0.000 1.633 66 F CB -1.267 37.751 39.000 0.030 0.000 2.610 66 F HN 1.099 nan 8.300 nan 0.000 0.724 67 T N 2.121 116.361 114.554 -0.523 0.000 2.927 67 T HA 0.692 5.042 4.350 -0.000 0.000 0.286 67 T C 1.070 175.357 174.700 -0.689 0.000 1.040 67 T CA -0.057 61.754 62.100 -0.481 0.000 1.010 67 T CB 1.393 70.138 68.868 -0.205 0.000 1.177 67 T HN 1.391 nan 8.240 nan 0.000 0.546 68 S N 0.849 116.309 115.700 -0.401 0.000 2.380 68 S HA -0.181 4.289 4.470 -0.000 0.000 0.217 68 S C 1.717 176.181 174.600 -0.226 0.000 1.036 68 S CA 1.290 59.308 58.200 -0.304 0.000 1.050 68 S CB -0.925 62.175 63.200 -0.167 0.000 1.016 68 S HN 0.912 nan 8.310 nan 0.000 0.419 69 R N 0.790 121.208 120.500 -0.138 0.000 3.870 69 R HA -0.190 4.150 4.340 -0.000 0.000 0.463 69 R C 1.241 177.519 176.300 -0.036 0.000 0.790 69 R CA 2.183 58.241 56.100 -0.071 0.000 1.576 69 R CB -1.712 28.551 30.300 -0.061 0.000 2.233 69 R HN 0.749 nan 8.270 nan 0.000 0.463 70 K N -1.719 118.646 120.400 -0.058 0.000 2.424 70 K HA 0.313 4.633 4.320 -0.000 0.000 0.200 70 K C 1.561 178.141 176.600 -0.034 0.000 1.279 70 K CA 0.626 56.889 56.287 -0.039 0.000 0.918 70 K CB 0.068 32.512 32.500 -0.094 0.000 1.287 70 K HN 0.084 nan 8.250 nan 0.000 0.502 71 A N 1.244 124.023 122.820 -0.068 0.000 2.125 71 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 71 A C 2.100 179.677 177.584 -0.011 0.000 1.156 71 A CA 1.491 53.500 52.037 -0.047 0.000 0.671 71 A CB -0.552 18.406 19.000 -0.071 0.000 0.794 71 A HN 0.442 nan 8.150 nan 0.000 0.459 72 A N 0.745 123.558 122.820 -0.013 0.000 1.933 72 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 72 A C 1.844 179.446 177.584 0.030 0.000 1.175 72 A CA 1.430 53.467 52.037 -0.001 0.000 0.628 72 A CB -0.645 18.350 19.000 -0.009 0.000 0.814 72 A HN 1.049 nan 8.150 nan 0.000 0.444 73 I N -3.808 116.803 120.570 0.068 0.000 3.855 73 I HA 0.237 4.407 4.170 -0.000 0.000 0.327 73 I C -0.363 175.847 176.117 0.154 0.000 1.359 73 I CA -0.005 61.355 61.300 0.101 0.000 1.142 73 I CB 0.111 38.189 38.000 0.130 0.000 1.041 73 I HN -0.105 nan 8.210 nan 0.000 0.403 74 T N 2.677 117.306 114.554 0.124 0.000 2.853 74 T HA 0.681 5.031 4.350 -0.000 0.000 0.317 74 T C 0.608 175.352 174.700 0.073 0.000 1.059 74 T CA -0.322 61.860 62.100 0.136 0.000 0.954 74 T CB 1.084 70.002 68.868 0.083 0.000 0.994 74 T HN 0.460 nan 8.240 nan 0.000 0.479 75 A N 2.919 125.779 122.820 0.068 0.000 2.495 75 A HA 0.730 5.050 4.320 -0.000 0.000 0.260 75 A C 0.296 177.900 177.584 0.033 0.000 1.608 75 A CA -0.459 51.601 52.037 0.038 0.000 0.834 75 A CB 0.389 19.405 19.000 0.026 0.000 1.526 75 A HN 0.749 nan 8.150 nan 0.000 0.578 76 E N -0.742 119.471 120.200 0.022 0.000 2.415 76 E HA 0.425 4.775 4.350 -0.000 0.000 0.302 76 E C -1.880 174.728 176.600 0.012 0.000 0.907 76 E CA -0.355 56.056 56.400 0.018 0.000 0.798 76 E CB 0.721 30.429 29.700 0.013 0.000 1.315 76 E HN 0.508 nan 8.360 nan 0.000 0.396 77 I N 3.402 123.979 120.570 0.012 0.000 2.499 77 I HA 0.458 4.628 4.170 -0.000 0.000 0.296 77 I C 0.460 176.581 176.117 0.007 0.000 0.992 77 I CA -0.688 60.617 61.300 0.008 0.000 1.297 77 I CB 1.304 39.309 38.000 0.008 0.000 1.410 77 I HN 0.365 nan 8.210 nan 0.000 0.507 78 R N 4.333 124.836 120.500 0.005 0.000 2.589 78 R HA 0.400 4.740 4.340 -0.000 0.000 0.293 78 R C 0.889 177.191 176.300 0.003 0.000 0.963 78 R CA -0.836 55.267 56.100 0.004 0.000 0.905 78 R CB 1.713 32.015 30.300 0.003 0.000 1.144 78 R HN 0.659 nan 8.270 nan 0.000 0.459 79 L N 1.432 122.657 121.223 0.003 0.000 2.089 79 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 79 L C 2.277 179.148 176.870 0.002 0.000 1.079 79 L CA 2.198 57.039 54.840 0.003 0.000 0.758 79 L CB -0.373 41.687 42.059 0.003 0.000 0.891 79 L HN 0.818 nan 8.230 nan 0.000 0.433 80 S N -0.967 114.734 115.700 0.002 0.000 2.374 80 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 80 S C 1.085 175.685 174.600 0.001 0.000 1.037 80 S CA 1.233 59.434 58.200 0.001 0.000 1.024 80 S CB -0.533 62.667 63.200 0.001 0.000 0.861 80 S HN 0.436 nan 8.310 nan 0.000 0.456 81 D N 1.760 122.160 120.400 0.001 0.000 1.889 81 D HA 0.224 4.864 4.640 -0.000 0.000 0.278 81 D C 1.619 177.920 176.300 0.000 0.000 1.077 81 D CA 0.680 54.681 54.000 0.001 0.000 0.968 81 D CB -0.393 40.407 40.800 0.001 0.000 1.201 81 D HN 0.278 nan 8.370 nan 0.000 0.448 82 L N -0.615 120.608 121.223 0.000 0.000 3.461 82 L HA -0.394 3.946 4.340 -0.000 0.000 0.094 82 L C 2.086 178.956 176.870 -0.001 0.000 4.424 82 L CA 2.478 57.318 54.840 -0.000 0.000 0.523 82 L CB -1.995 40.064 42.059 0.001 0.000 3.542 82 L HN 0.453 nan 8.230 nan 0.000 0.792 83 A N 0.219 123.039 122.820 -0.001 0.000 1.859 83 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 83 A C 1.223 178.806 177.584 -0.001 0.000 1.198 83 A CA 2.327 54.364 52.037 -0.001 0.000 0.629 83 A CB -0.753 18.246 19.000 -0.001 0.000 0.830 83 A HN 0.641 nan 8.150 nan 0.000 0.446 84 K N 0.354 120.753 120.400 -0.001 0.000 2.360 84 K HA 0.270 4.590 4.320 -0.000 0.000 0.225 84 K C -0.029 176.570 176.600 -0.002 0.000 1.246 84 K CA 0.424 56.710 56.287 -0.002 0.000 1.198 84 K CB 0.021 32.520 32.500 -0.001 0.000 1.348 84 K HN 0.146 nan 8.250 nan 0.000 0.232 85 V N 1.038 120.951 119.914 -0.003 0.000 3.330 85 V HA -0.012 4.108 4.120 -0.000 0.000 0.309 85 V C -0.378 175.714 176.094 -0.004 0.000 1.481 85 V CA -0.186 62.112 62.300 -0.004 0.000 1.068 85 V CB -0.589 31.231 31.823 -0.004 0.000 0.935 85 V HN 0.846 nan 8.190 nan 0.000 0.453 86 E N 0.882 121.080 120.200 -0.003 0.000 2.393 86 E HA 0.112 4.462 4.350 -0.000 0.000 0.169 86 E C 0.064 176.662 176.600 -0.004 0.000 1.591 86 E CA 1.505 57.903 56.400 -0.004 0.000 0.661 86 E CB -1.306 28.392 29.700 -0.004 0.000 1.097 86 E HN 1.578 nan 8.360 nan 0.000 0.356 87 G N -0.426 108.372 108.800 -0.003 0.000 2.318 87 G HA2 0.429 4.389 3.960 -0.000 0.000 0.367 87 G HA3 0.429 4.389 3.960 -0.000 0.000 0.367 87 G C 0.380 175.278 174.900 -0.003 0.000 1.260 87 G CA -0.225 44.873 45.100 -0.003 0.000 1.055 87 G HN 1.087 nan 8.290 nan 0.000 0.484 88 G N -2.051 106.747 108.800 -0.003 0.000 2.971 88 G HA2 0.744 4.704 3.960 -0.000 0.000 0.235 88 G HA3 0.744 4.704 3.960 -0.000 0.000 0.235 88 G C 0.859 175.757 174.900 -0.004 0.000 1.351 88 G CA 0.581 45.679 45.100 -0.003 0.000 1.039 88 G HN 2.343 nan 8.290 nan 0.000 0.563 89 V N -0.821 119.091 119.914 -0.003 0.000 5.239 89 V HA -0.190 3.930 4.120 -0.000 0.000 0.368 89 V C 0.272 176.363 176.094 -0.005 0.000 0.692 89 V CA 0.120 62.418 62.300 -0.004 0.000 1.396 89 V CB -0.801 31.019 31.823 -0.005 0.000 1.652 89 V HN 0.781 nan 8.190 nan 0.000 0.463 90 V N 7.998 127.909 119.914 -0.004 0.000 2.304 90 V HA 0.072 4.192 4.120 -0.000 0.000 0.239 90 V C 1.116 177.205 176.094 -0.008 0.000 1.201 90 V CA 0.650 62.946 62.300 -0.005 0.000 1.254 90 V CB -0.211 31.610 31.823 -0.003 0.000 1.335 90 V HN 0.948 nan 8.190 nan 0.000 0.491 91 D N 2.166 122.559 120.400 -0.011 0.000 2.319 91 D HA 0.002 4.642 4.640 -0.000 0.000 0.235 91 D C 1.487 177.775 176.300 -0.020 0.000 1.304 91 D CA 0.010 54.001 54.000 -0.015 0.000 0.894 91 D CB 0.818 41.609 40.800 -0.016 0.000 1.183 91 D HN 0.295 nan 8.370 nan 0.000 0.472 92 L N 0.588 121.795 121.223 -0.027 0.000 2.051 92 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 92 L C 1.856 178.700 176.870 -0.044 0.000 1.076 92 L CA 1.289 56.105 54.840 -0.041 0.000 0.758 92 L CB -0.883 41.143 42.059 -0.054 0.000 0.890 92 L HN 0.418 nan 8.230 nan 0.000 0.433 93 N N -0.759 117.918 118.700 -0.037 0.000 2.395 93 N HA -0.031 4.709 4.740 -0.000 0.000 0.237 93 N C 1.260 176.757 175.510 -0.023 0.000 1.063 93 N CA 1.199 54.229 53.050 -0.033 0.000 1.187 93 N CB -0.711 37.756 38.487 -0.033 0.000 1.551 93 N HN 0.281 nan 8.380 nan 0.000 0.621 94 T N 1.618 116.160 114.554 -0.019 0.000 13.019 94 T HA -0.341 4.009 4.350 -0.000 0.000 0.419 94 T C 1.779 176.471 174.700 -0.012 0.000 1.441 94 T CA 2.833 64.925 62.100 -0.014 0.000 2.367 94 T CB -1.748 67.113 68.868 -0.012 0.000 2.820 94 T HN 0.276 nan 8.240 nan 0.000 0.680 95 L N 2.014 123.230 121.223 -0.011 0.000 2.089 95 L HA -0.066 4.274 4.340 -0.000 0.000 0.213 95 L C 2.773 179.637 176.870 -0.010 0.000 1.079 95 L CA 2.402 57.237 54.840 -0.008 0.000 0.758 95 L CB -0.867 41.188 42.059 -0.007 0.000 0.891 95 L HN 0.408 nan 8.230 nan 0.000 0.433 96 K N 0.449 120.841 120.400 -0.013 0.000 2.063 96 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 96 K C 2.308 178.901 176.600 -0.012 0.000 1.048 96 K CA 1.525 57.804 56.287 -0.014 0.000 0.928 96 K CB -0.439 32.049 32.500 -0.020 0.000 0.713 96 K HN 0.396 nan 8.250 nan 0.000 0.442 97 A N 1.102 123.914 122.820 -0.012 0.000 2.014 97 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 97 A C 1.689 179.268 177.584 -0.008 0.000 1.163 97 A CA 1.282 53.312 52.037 -0.010 0.000 0.652 97 A CB -0.147 18.847 19.000 -0.010 0.000 0.808 97 A HN 0.275 nan 8.150 nan 0.000 0.449 98 A N 1.271 124.087 122.820 -0.007 0.000 3.258 98 A HA 0.427 4.747 4.320 -0.000 0.000 0.275 98 A C 0.264 177.845 177.584 -0.005 0.000 1.452 98 A CA -0.171 51.862 52.037 -0.006 0.000 1.120 98 A CB -1.712 17.285 19.000 -0.005 0.000 1.107 98 A HN 0.882 nan 8.150 nan 0.000 0.651 99 N N 0.256 118.952 118.700 -0.005 0.000 2.816 99 N HA -0.197 4.543 4.740 -0.000 0.000 0.308 99 N C -0.192 175.316 175.510 -0.003 0.000 1.147 99 N CA 1.205 54.252 53.050 -0.004 0.000 0.763 99 N CB -0.788 37.696 38.487 -0.004 0.000 1.008 99 N HN 0.680 nan 8.380 nan 0.000 0.582 100 I N -0.217 120.351 120.570 -0.003 0.000 3.278 100 I HA 0.070 4.240 4.170 -0.000 0.000 0.350 100 I C -0.692 175.424 176.117 -0.001 0.000 1.167 100 I CA -0.188 61.111 61.300 -0.002 0.000 0.905 100 I CB -0.027 37.972 38.000 -0.002 0.000 2.804 100 I HN 0.443 nan 8.210 nan 0.000 0.842 101 I N 0.617 121.185 120.570 -0.003 0.000 3.489 101 I HA 0.562 4.732 4.170 -0.000 0.000 0.273 101 I C 0.736 176.852 176.117 -0.002 0.000 0.979 101 I CA 0.807 62.106 61.300 -0.002 0.000 2.160 101 I CB 0.318 38.314 38.000 -0.007 0.000 1.637 101 I HN 0.102 nan 8.210 nan 0.000 0.449 102 G N 1.460 110.256 108.800 -0.006 0.000 2.693 102 G HA2 0.093 4.053 3.960 -0.000 0.000 0.290 102 G HA3 0.093 4.053 3.960 -0.000 0.000 0.290 102 G C 0.075 174.969 174.900 -0.011 0.000 1.378 102 G CA -0.506 44.590 45.100 -0.006 0.000 1.120 102 G HN 0.081 nan 8.290 nan 0.000 0.609 103 I N 1.079 121.642 120.570 -0.012 0.000 2.188 103 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 103 I C 2.847 178.952 176.117 -0.020 0.000 1.033 103 I CA 2.213 63.503 61.300 -0.017 0.000 1.307 103 I CB -0.039 37.953 38.000 -0.013 0.000 1.005 103 I HN 0.580 nan 8.210 nan 0.000 0.421 104 Q N -0.127 119.665 119.800 -0.013 0.000 2.167 104 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 104 Q C 0.952 176.942 176.000 -0.015 0.000 0.970 104 Q CA 0.521 56.317 55.803 -0.011 0.000 0.855 104 Q CB -0.356 28.382 28.738 0.001 0.000 0.911 104 Q HN 0.395 nan 8.270 nan 0.000 0.438 105 I N 1.964 122.527 120.570 -0.012 0.000 3.017 105 I HA -0.198 3.972 4.170 -0.000 0.000 0.310 105 I C 1.068 177.137 176.117 -0.081 0.000 1.220 105 I CA 1.215 62.507 61.300 -0.013 0.000 1.450 105 I CB -0.030 37.966 38.000 -0.007 0.000 1.317 105 I HN 0.304 nan 8.210 nan 0.000 0.570 106 E N 3.734 123.850 120.200 -0.141 0.000 2.712 106 E HA 0.223 4.573 4.350 -0.000 0.000 0.221 106 E C -1.082 174.999 176.600 -0.865 0.000 0.943 106 E CA 0.083 56.197 56.400 -0.476 0.000 1.259 106 E CB 0.771 30.120 29.700 -0.585 0.000 1.167 106 E HN 0.414 nan 8.360 nan 0.000 0.569 107 F N 0.776 120.723 119.950 -0.004 0.000 2.581 107 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 107 F C -0.389 175.408 175.800 -0.005 0.000 1.113 107 F CA -1.029 56.969 58.000 -0.004 0.000 0.935 107 F CB 2.260 41.258 39.000 -0.004 0.000 1.232 107 F HN -0.134 nan 8.300 nan 0.000 0.445 108 A N 2.564 125.480 122.820 0.160 0.000 2.599 108 A HA 0.771 5.091 4.320 -0.000 0.000 0.294 108 A C -1.695 175.929 177.584 0.067 0.000 1.055 108 A CA -1.132 50.959 52.037 0.089 0.000 0.683 108 A CB 1.837 20.865 19.000 0.047 0.000 1.278 108 A HN 0.643 nan 8.150 nan 0.000 0.412 109 K N 0.508 120.936 120.400 0.047 0.000 2.352 109 K HA 0.634 4.954 4.320 -0.000 0.000 0.240 109 K C 0.116 176.729 176.600 0.022 0.000 1.017 109 K CA -0.903 55.404 56.287 0.034 0.000 0.851 109 K CB 1.897 34.415 32.500 0.030 0.000 1.261 109 K HN 0.271 nan 8.250 nan 0.000 0.451 110 V N 0.951 120.875 119.914 0.017 0.000 3.052 110 V HA -0.097 4.023 4.120 -0.000 0.000 0.254 110 V C 1.231 177.331 176.094 0.010 0.000 1.100 110 V CA 0.376 62.684 62.300 0.012 0.000 1.112 110 V CB -0.996 30.833 31.823 0.010 0.000 0.738 110 V HN 0.715 nan 8.190 nan 0.000 0.469 111 I N -1.308 119.268 120.570 0.010 0.000 5.041 111 I HA -0.299 3.871 4.170 -0.000 0.000 0.043 111 I C -0.125 175.995 176.117 0.006 0.000 0.705 111 I CA 1.117 62.421 61.300 0.007 0.000 0.577 111 I CB -1.207 36.797 38.000 0.006 0.000 0.733 111 I HN 0.315 nan 8.210 nan 0.000 0.164 112 L N 0.300 121.525 121.223 0.004 0.000 2.573 112 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 112 L C 0.580 177.452 176.870 0.003 0.000 0.997 112 L CA 0.294 55.136 54.840 0.003 0.000 0.890 112 L CB 1.285 43.346 42.059 0.003 0.000 1.179 112 L HN 0.696 nan 8.230 nan 0.000 0.439 113 A N 3.000 125.821 122.820 0.003 0.000 1.855 113 A HA 0.539 4.859 4.320 -0.000 0.000 0.213 113 A C 1.460 179.045 177.584 0.002 0.000 1.195 113 A CA 1.173 53.211 52.037 0.002 0.000 0.610 113 A CB -0.294 18.707 19.000 0.002 0.000 0.837 113 A HN 1.437 nan 8.150 nan 0.000 0.444 114 G N -1.426 107.375 108.800 0.002 0.000 2.240 114 G HA2 0.120 4.080 3.960 -0.000 0.000 0.181 114 G HA3 0.120 4.080 3.960 -0.000 0.000 0.181 114 G C -0.486 174.415 174.900 0.001 0.000 1.028 114 G CA 0.143 45.244 45.100 0.001 0.000 0.760 114 G HN 0.531 nan 8.290 nan 0.000 0.508 115 E N -1.397 118.803 120.200 0.001 0.000 2.429 115 E HA 0.870 5.220 4.350 -0.000 0.000 0.276 115 E C 0.264 176.864 176.600 0.001 0.000 0.953 115 E CA -0.188 56.213 56.400 0.001 0.000 0.787 115 E CB 2.919 32.619 29.700 0.001 0.000 1.307 115 E HN 0.871 nan 8.360 nan 0.000 0.458 116 V N -0.512 119.402 119.914 0.001 0.000 6.532 116 V HA -0.040 4.080 4.120 -0.000 0.000 0.076 116 V C 0.288 176.383 176.094 0.001 0.000 0.943 116 V CA 1.257 63.558 62.300 0.001 0.000 0.692 116 V CB 0.075 31.899 31.823 0.001 0.000 1.065 116 V HN 0.797 nan 8.190 nan 0.000 0.721 117 T N 1.378 115.932 114.554 0.001 0.000 12.940 117 T HA -0.295 4.055 4.350 -0.000 0.000 0.419 117 T C 0.820 175.520 174.700 0.000 0.000 1.444 117 T CA 3.088 65.189 62.100 0.001 0.000 2.373 117 T CB -2.096 66.772 68.868 0.000 0.000 2.821 117 T HN 2.011 nan 8.240 nan 0.000 0.696 118 T N 2.912 117.466 114.554 0.000 0.000 2.794 118 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 118 T C -3.005 171.696 174.700 0.000 0.000 0.949 118 T CA -1.524 60.577 62.100 0.000 0.000 1.101 118 T CB 1.191 70.058 68.868 -0.000 0.000 0.905 118 T HN 0.115 nan 8.240 nan 0.000 0.516 119 P HA 0.332 nan 4.420 nan 0.000 0.264 119 P C -0.909 176.391 177.300 0.000 0.000 1.229 119 P CA -0.206 62.895 63.100 0.000 0.000 0.780 119 P CB 0.488 32.188 31.700 0.000 0.000 0.808 120 V N 2.473 122.388 119.914 0.000 0.000 3.078 120 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 120 V C 0.258 176.353 176.094 0.000 0.000 1.138 120 V CA -0.711 61.589 62.300 -0.000 0.000 1.007 120 V CB 2.455 34.278 31.823 -0.000 0.000 1.045 120 V HN 0.511 nan 8.190 nan 0.000 0.432 121 T N -0.409 114.145 114.554 -0.000 0.000 2.942 121 T HA 0.868 5.218 4.350 -0.000 0.000 0.289 121 T C -0.678 174.022 174.700 -0.000 0.000 1.044 121 T CA -0.667 61.433 62.100 0.000 0.000 1.023 121 T CB 1.823 70.691 68.868 -0.000 0.000 1.123 121 T HN 0.959 nan 8.240 nan 0.000 0.512 122 V N -0.150 119.765 119.914 0.001 0.000 2.769 122 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 122 V C -0.245 175.848 176.094 -0.000 0.000 1.061 122 V CA -1.247 61.054 62.300 0.000 0.000 0.931 122 V CB 1.595 33.420 31.823 0.003 0.000 1.010 122 V HN 1.057 nan 8.190 nan 0.000 0.433 123 R N 1.441 121.939 120.500 -0.003 0.000 2.575 123 R HA 0.588 4.928 4.340 -0.000 0.000 0.293 123 R C 0.496 176.792 176.300 -0.007 0.000 0.983 123 R CA -0.054 56.043 56.100 -0.004 0.000 0.887 123 R CB 1.730 32.026 30.300 -0.007 0.000 1.184 123 R HN 1.573 nan 8.270 nan 0.000 0.445 124 G N 3.520 112.317 108.800 -0.005 0.000 2.359 124 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.298 124 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.298 124 G C -0.499 174.398 174.900 -0.005 0.000 1.030 124 G CA 0.416 45.511 45.100 -0.008 0.000 1.149 124 G HN 0.435 nan 8.290 nan 0.000 0.512 125 L N -2.036 119.192 121.223 0.009 0.000 2.669 125 L HA 0.792 5.132 4.340 -0.000 0.000 0.255 125 L C 0.353 177.242 176.870 0.031 0.000 1.123 125 L CA -1.456 53.395 54.840 0.020 0.000 0.941 125 L CB 1.758 43.824 42.059 0.012 0.000 1.552 125 L HN 0.271 nan 8.230 nan 0.000 0.394 126 R N -0.714 119.808 120.500 0.036 0.000 2.930 126 R HA 0.904 5.244 4.340 -0.000 0.000 0.257 126 R C -1.707 174.608 176.300 0.025 0.000 1.107 126 R CA -0.662 55.459 56.100 0.035 0.000 0.999 126 R CB 2.488 32.816 30.300 0.047 0.000 1.209 126 R HN 0.310 nan 8.270 nan 0.000 0.486 127 V N -0.172 119.754 119.914 0.020 0.000 3.155 127 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 127 V C -0.612 175.489 176.094 0.012 0.000 1.639 127 V CA -0.322 61.987 62.300 0.015 0.000 1.006 127 V CB 2.040 33.870 31.823 0.012 0.000 1.244 127 V HN 0.984 nan 8.190 nan 0.000 0.458 128 T N 2.236 116.796 114.554 0.009 0.000 2.652 128 T HA 0.296 4.646 4.350 -0.000 0.000 0.319 128 T C 1.136 175.839 174.700 0.006 0.000 1.029 128 T CA 0.677 62.781 62.100 0.007 0.000 0.990 128 T CB 0.649 69.520 68.868 0.005 0.000 1.098 128 T HN 1.021 nan 8.240 nan 0.000 0.520 129 K N -0.079 120.323 120.400 0.004 0.000 2.128 129 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 129 K C 2.402 179.004 176.600 0.003 0.000 1.050 129 K CA 0.873 57.162 56.287 0.004 0.000 0.966 129 K CB -0.826 31.676 32.500 0.003 0.000 0.759 129 K HN 0.658 nan 8.250 nan 0.000 0.454 130 G N 0.805 109.606 108.800 0.003 0.000 2.625 130 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 130 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 130 G C 1.340 176.242 174.900 0.003 0.000 1.132 130 G CA 0.687 45.788 45.100 0.002 0.000 0.782 130 G HN 0.443 nan 8.290 nan 0.000 0.538 131 A N 1.397 124.219 122.820 0.004 0.000 1.938 131 A HA 0.200 4.520 4.320 -0.000 0.000 0.207 131 A C 2.252 179.839 177.584 0.004 0.000 1.292 131 A CA 0.867 52.907 52.037 0.004 0.000 0.700 131 A CB -0.166 18.837 19.000 0.005 0.000 0.947 131 A HN 0.355 nan 8.150 nan 0.000 0.476 132 R N 0.039 120.542 120.500 0.005 0.000 2.293 132 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 132 R C 1.610 177.912 176.300 0.004 0.000 1.091 132 R CA 1.293 57.396 56.100 0.005 0.000 1.004 132 R CB -0.355 29.949 30.300 0.006 0.000 0.865 132 R HN 0.335 nan 8.270 nan 0.000 0.469 133 A N 1.296 124.118 122.820 0.003 0.000 1.901 133 A HA 0.329 4.649 4.320 -0.000 0.000 0.210 133 A C 2.392 179.978 177.584 0.002 0.000 1.208 133 A CA 0.591 52.629 52.037 0.003 0.000 0.644 133 A CB -0.405 18.596 19.000 0.002 0.000 0.863 133 A HN 0.395 nan 8.150 nan 0.000 0.454 134 A N -0.109 122.713 122.820 0.002 0.000 1.930 134 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 134 A C 2.104 179.689 177.584 0.002 0.000 1.175 134 A CA 1.406 53.444 52.037 0.002 0.000 0.627 134 A CB -0.548 18.454 19.000 0.002 0.000 0.815 134 A HN 0.568 nan 8.150 nan 0.000 0.443 135 I N -0.819 119.753 120.570 0.003 0.000 2.394 135 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 135 I C 2.153 178.271 176.117 0.002 0.000 1.136 135 I CA 1.544 62.846 61.300 0.002 0.000 1.425 135 I CB -0.094 37.908 38.000 0.003 0.000 1.079 135 I HN 0.454 nan 8.210 nan 0.000 0.425 136 E N 0.773 120.975 120.200 0.002 0.000 2.418 136 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 136 E C 1.497 178.098 176.600 0.002 0.000 1.026 136 E CA 0.544 56.945 56.400 0.002 0.000 0.862 136 E CB 0.036 29.737 29.700 0.002 0.000 0.799 136 E HN 0.561 nan 8.360 nan 0.000 0.518 137 A N 0.481 123.302 122.820 0.002 0.000 2.324 137 A HA 0.379 4.699 4.320 -0.000 0.000 0.240 137 A C 0.384 177.969 177.584 0.001 0.000 1.347 137 A CA 0.751 52.789 52.037 0.001 0.000 1.036 137 A CB -0.286 18.715 19.000 0.001 0.000 0.917 137 A HN 0.157 nan 8.150 nan 0.000 0.519 138 A N -1.302 121.519 122.820 0.001 0.000 2.503 138 A HA 0.483 4.803 4.320 -0.000 0.000 0.275 138 A C 0.849 178.433 177.584 0.001 0.000 1.339 138 A CA 0.231 52.268 52.037 0.001 0.000 0.984 138 A CB -0.878 18.123 19.000 0.001 0.000 1.382 138 A HN 1.867 nan 8.150 nan 0.000 0.609 139 G N 0.791 109.591 108.800 0.001 0.000 2.451 139 G HA2 0.097 4.057 3.960 -0.000 0.000 0.296 139 G HA3 0.097 4.057 3.960 -0.000 0.000 0.296 139 G C 0.847 175.748 174.900 0.001 0.000 0.922 139 G CA 1.090 46.190 45.100 0.001 0.000 1.074 139 G HN 1.929 nan 8.290 nan 0.000 0.509 140 G N -0.813 107.988 108.800 0.001 0.000 2.507 140 G HA2 0.544 4.504 3.960 -0.000 0.000 0.271 140 G HA3 0.544 4.504 3.960 -0.000 0.000 0.271 140 G C -0.121 174.780 174.900 0.002 0.000 1.189 140 G CA -0.212 44.889 45.100 0.002 0.000 0.859 140 G HN 0.466 nan 8.290 nan 0.000 0.542 141 K N 0.857 121.258 120.400 0.002 0.000 2.501 141 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 141 K C -1.661 174.941 176.600 0.003 0.000 0.934 141 K CA -0.752 55.536 56.287 0.002 0.000 0.797 141 K CB 1.998 34.499 32.500 0.001 0.000 1.270 141 K HN 0.236 nan 8.250 nan 0.000 0.431 142 I N 5.268 125.840 120.570 0.004 0.000 2.354 142 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 142 I C 1.533 177.653 176.117 0.005 0.000 0.989 142 I CA -0.380 60.923 61.300 0.005 0.000 1.188 142 I CB 1.647 39.651 38.000 0.006 0.000 1.342 142 I HN 0.675 nan 8.210 nan 0.000 0.457 143 E N 4.852 125.055 120.200 0.005 0.000 1.977 143 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 143 E C 0.290 176.894 176.600 0.007 0.000 0.976 143 E CA 0.432 56.835 56.400 0.004 0.000 0.868 143 E CB -0.311 29.390 29.700 0.003 0.000 0.816 143 E HN 0.527 nan 8.360 nan 0.000 0.522 144 E N 0.000 120.206 120.200 0.010 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.408 56.400 0.013 0.000 0.976 144 E CB 0.000 29.707 29.700 0.012 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440