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 2i0f_1_E DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVHA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.297 176.300 -0.005 0.000 2.045 11 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 11 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 12 A N 1.654 124.472 122.820 -0.003 0.000 2.332 12 A HA 0.615 4.938 4.320 0.004 0.000 0.258 12 A C -2.388 175.218 177.584 0.036 0.000 1.087 12 A CA -0.631 51.414 52.037 0.014 0.000 0.802 12 A CB 0.022 19.030 19.000 0.014 0.000 1.042 12 A HN 0.046 nan 8.150 nan 0.000 0.489 13 P HA 0.204 nan 4.420 nan 0.000 0.268 13 P C -0.859 176.516 177.300 0.124 0.000 1.204 13 P CA 0.741 63.881 63.100 0.065 0.000 0.768 13 P CB 0.276 32.004 31.700 0.048 0.000 0.842 14 H N 3.506 122.581 119.070 0.010 0.000 2.708 14 H HA 0.481 5.039 4.556 0.004 0.000 0.320 14 H C -0.832 174.564 175.328 0.112 0.000 0.991 14 H CA -0.567 55.506 56.048 0.040 0.000 1.243 14 H CB 0.169 29.918 29.762 -0.022 0.000 1.446 14 H HN 0.158 nan 8.280 nan 0.000 0.502 15 L N 3.247 124.364 121.223 -0.176 0.000 2.303 15 L HA 0.513 4.856 4.340 0.004 0.000 0.266 15 L C -0.844 175.839 176.870 -0.311 0.000 1.011 15 L CA -1.631 53.084 54.840 -0.207 0.000 0.818 15 L CB 1.648 43.610 42.059 -0.161 0.000 1.326 15 L HN 0.426 nan 8.230 nan 0.000 0.435 16 L N 2.133 122.987 121.223 -0.615 0.000 2.262 16 L HA 0.490 4.833 4.340 0.004 0.000 0.288 16 L C -0.499 176.246 176.870 -0.208 0.000 1.035 16 L CA 0.055 54.502 54.840 -0.655 0.000 0.820 16 L CB 0.744 42.107 42.059 -1.160 0.000 1.204 16 L HN 0.416 nan 8.230 nan 0.000 0.424 17 I N 6.035 126.536 120.570 -0.115 0.000 2.337 17 I HA 0.219 4.392 4.170 0.004 0.000 0.291 17 I C -0.519 175.577 176.117 -0.035 0.000 1.046 17 I CA -0.421 60.841 61.300 -0.063 0.000 1.324 17 I CB 1.123 39.071 38.000 -0.086 0.000 1.409 17 I HN 0.297 nan 8.210 nan 0.000 0.494 18 V N 7.007 126.911 119.914 -0.016 0.000 2.313 18 V HA 0.221 4.344 4.120 0.004 0.000 0.278 18 V C -0.061 176.023 176.094 -0.017 0.000 1.017 18 V CA -0.612 61.678 62.300 -0.018 0.000 0.823 18 V CB 1.127 32.929 31.823 -0.035 0.000 1.010 18 V HN 0.779 nan 8.190 nan 0.000 0.443 19 E N 3.999 124.194 120.200 -0.008 0.000 2.171 19 E HA 0.810 5.162 4.350 0.004 0.000 0.271 19 E C -0.472 176.133 176.600 0.008 0.000 0.916 19 E CA -0.841 55.558 56.400 -0.001 0.000 0.774 19 E CB 2.094 31.795 29.700 0.001 0.000 1.128 19 E HN 0.612 nan 8.360 nan 0.000 0.403 20 A N 4.409 127.238 122.820 0.015 0.000 2.252 20 A HA 0.436 4.758 4.320 0.004 0.000 0.309 20 A C -0.327 177.289 177.584 0.054 0.000 1.285 20 A CA -0.940 51.114 52.037 0.028 0.000 0.900 20 A CB 0.234 19.248 19.000 0.024 0.000 1.157 20 A HN 0.732 nan 8.150 nan 0.000 0.536 21 R N 2.153 122.686 120.500 0.055 0.000 2.409 21 R HA 0.586 4.928 4.340 0.004 0.000 0.313 21 R C -0.981 175.360 176.300 0.068 0.000 0.953 21 R CA -0.534 55.604 56.100 0.064 0.000 0.849 21 R CB 0.783 31.102 30.300 0.033 0.000 1.171 21 R HN 0.550 nan 8.270 nan 0.000 0.458 22 F N 2.630 122.509 119.950 -0.119 0.000 2.537 22 F HA 0.360 4.890 4.527 0.004 0.000 0.277 22 F C -0.484 175.116 175.800 -0.333 0.000 1.013 22 F CA -0.151 57.671 58.000 -0.297 0.000 1.332 22 F CB 0.576 39.259 39.000 -0.528 0.000 1.108 22 F HN 0.444 nan 8.300 nan 0.000 0.679 23 Y N 2.396 122.656 120.300 -0.068 0.000 2.477 23 Y HA 0.210 4.762 4.550 0.004 0.000 0.349 23 Y C 1.312 177.146 175.900 -0.109 0.000 0.977 23 Y CA -0.883 57.124 58.100 -0.155 0.000 1.214 23 Y CB -0.006 38.413 38.460 -0.067 0.000 1.124 23 Y HN 0.082 nan 8.280 nan 0.000 0.521 24 D N 1.844 122.237 120.400 -0.011 0.000 2.123 24 D HA -0.191 4.452 4.640 0.004 0.000 0.196 24 D C 1.111 177.448 176.300 0.062 0.000 0.992 24 D CA 1.611 55.619 54.000 0.014 0.000 0.833 24 D CB 0.202 41.000 40.800 -0.004 0.000 0.954 24 D HN 0.681 nan 8.370 nan 0.000 0.455 25 D N 0.453 120.923 120.400 0.117 0.000 2.097 25 D HA -0.069 4.573 4.640 0.004 0.000 0.197 25 D C 2.477 178.794 176.300 0.028 0.000 0.984 25 D CA 0.292 54.422 54.000 0.216 0.000 0.826 25 D CB -0.391 40.708 40.800 0.498 0.000 0.973 25 D HN 0.218 nan 8.370 nan 0.000 0.460 26 L N 0.901 121.960 121.223 -0.274 0.000 2.042 26 L HA -0.198 4.144 4.340 0.004 0.000 0.210 26 L C 2.563 179.304 176.870 -0.215 0.000 1.076 26 L CA 1.265 55.758 54.840 -0.578 0.000 0.749 26 L CB -0.412 41.301 42.059 -0.576 0.000 0.893 26 L HN -0.018 nan 8.230 nan 0.000 0.432 27 A N -0.326 122.457 122.820 -0.061 0.000 1.902 27 A HA -0.241 4.082 4.320 0.004 0.000 0.217 27 A C 1.921 179.504 177.584 -0.002 0.000 1.181 27 A CA 2.027 54.058 52.037 -0.010 0.000 0.623 27 A CB -0.511 18.504 19.000 0.025 0.000 0.818 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 D N 0.027 120.441 120.400 0.023 0.000 2.144 28 D HA -0.030 4.612 4.640 0.004 0.000 0.199 28 D C 2.242 178.575 176.300 0.054 0.000 0.984 28 D CA 1.424 55.453 54.000 0.048 0.000 0.834 28 D CB -0.416 40.434 40.800 0.083 0.000 0.955 28 D HN 0.426 nan 8.370 nan 0.000 0.465 29 A N 0.804 123.663 122.820 0.065 0.000 1.877 29 A HA -0.124 4.198 4.320 0.004 0.000 0.216 29 A C 2.406 180.009 177.584 0.032 0.000 1.186 29 A CA 0.891 52.983 52.037 0.091 0.000 0.620 29 A CB -0.826 18.256 19.000 0.136 0.000 0.822 29 A HN 0.188 nan 8.150 nan 0.000 0.443 30 L N -1.219 119.997 121.223 -0.011 0.000 2.017 30 L HA -0.191 4.151 4.340 0.004 0.000 0.208 30 L C 2.592 179.449 176.870 -0.021 0.000 1.073 30 L CA 1.337 56.171 54.840 -0.011 0.000 0.745 30 L CB -0.513 41.533 42.059 -0.021 0.000 0.894 30 L HN 0.447 nan 8.230 nan 0.000 0.432 31 L N 0.593 121.802 121.223 -0.024 0.000 2.042 31 L HA -0.283 4.059 4.340 0.004 0.000 0.210 31 L C 2.088 178.923 176.870 -0.059 0.000 1.076 31 L CA 2.334 57.145 54.840 -0.048 0.000 0.749 31 L CB -0.636 41.407 42.059 -0.026 0.000 0.893 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 D N -1.494 118.895 120.400 -0.018 0.000 2.117 32 D HA -0.144 4.498 4.640 0.004 0.000 0.197 32 D C 2.164 178.445 176.300 -0.032 0.000 0.987 32 D CA 1.362 55.355 54.000 -0.011 0.000 0.829 32 D CB -0.422 40.394 40.800 0.026 0.000 0.961 32 D HN 0.369 nan 8.370 nan 0.000 0.460 33 G N 0.180 108.966 108.800 -0.024 0.000 2.433 33 G HA2 -0.218 3.744 3.960 0.004 0.000 0.216 33 G HA3 -0.218 3.744 3.960 0.004 0.000 0.216 33 G C 1.773 176.626 174.900 -0.077 0.000 1.186 33 G CA 1.208 46.285 45.100 -0.037 0.000 0.779 33 G HN 0.452 nan 8.290 nan 0.000 0.543 34 A N 0.767 123.532 122.820 -0.092 0.000 1.883 34 A HA -0.043 4.279 4.320 0.004 0.000 0.217 34 A C 2.319 179.769 177.584 -0.224 0.000 1.186 34 A CA 2.077 54.029 52.037 -0.140 0.000 0.624 34 A CB -0.406 18.506 19.000 -0.147 0.000 0.822 34 A HN 0.379 nan 8.150 nan 0.000 0.444 35 K N -0.476 119.762 120.400 -0.269 0.000 2.057 35 K HA -0.075 4.247 4.320 0.004 0.000 0.207 35 K C 2.355 178.882 176.600 -0.121 0.000 1.049 35 K CA 1.113 57.191 56.287 -0.349 0.000 0.931 35 K CB -0.349 32.009 32.500 -0.236 0.000 0.714 35 K HN 0.448 nan 8.250 nan 0.000 0.440 36 A N 1.575 124.353 122.820 -0.071 0.000 1.908 36 A HA -0.157 4.165 4.320 0.004 0.000 0.218 36 A C 2.377 179.939 177.584 -0.037 0.000 1.181 36 A CA 1.991 54.010 52.037 -0.030 0.000 0.627 36 A CB -0.700 18.279 19.000 -0.034 0.000 0.818 36 A HN 0.353 nan 8.150 nan 0.000 0.445 37 A N -0.380 122.396 122.820 -0.073 0.000 1.898 37 A HA -0.003 4.320 4.320 0.004 0.000 0.216 37 A C 2.176 179.740 177.584 -0.032 0.000 1.181 37 A CA 1.436 53.428 52.037 -0.076 0.000 0.620 37 A CB -0.559 18.373 19.000 -0.113 0.000 0.819 37 A HN 0.470 nan 8.150 nan 0.000 0.442 38 L N -0.505 120.702 121.223 -0.026 0.000 2.056 38 L HA -0.169 4.173 4.340 0.004 0.000 0.207 38 L C 2.043 178.995 176.870 0.136 0.000 1.078 38 L CA 1.415 56.291 54.840 0.059 0.000 0.749 38 L CB -0.705 41.392 42.059 0.064 0.000 0.901 38 L HN 0.350 nan 8.230 nan 0.000 0.433 39 D N -0.070 120.420 120.400 0.150 0.000 2.117 39 D HA -0.228 4.415 4.640 0.004 0.000 0.198 39 D C 1.970 178.310 176.300 0.067 0.000 0.982 39 D CA 1.201 55.284 54.000 0.139 0.000 0.828 39 D CB -0.012 40.867 40.800 0.132 0.000 0.967 39 D HN 0.388 nan 8.370 nan 0.000 0.464 40 E N 0.642 120.864 120.200 0.036 0.000 2.160 40 E HA -0.150 4.203 4.350 0.004 0.000 0.195 40 E C 1.720 178.328 176.600 0.013 0.000 0.991 40 E CA 1.164 57.572 56.400 0.013 0.000 0.810 40 E CB 0.044 29.737 29.700 -0.011 0.000 0.742 40 E HN 0.172 nan 8.360 nan 0.000 0.466 41 A N -0.405 122.428 122.820 0.021 0.000 2.178 41 A HA 0.284 4.607 4.320 0.004 0.000 0.211 41 A C 1.764 179.365 177.584 0.028 0.000 1.157 41 A CA 0.869 52.918 52.037 0.019 0.000 0.780 41 A CB -0.173 18.838 19.000 0.018 0.000 0.828 41 A HN 0.500 nan 8.150 nan 0.000 0.476 42 G N -2.078 106.746 108.800 0.041 0.000 2.141 42 G HA2 0.121 4.084 3.960 0.004 0.000 0.231 42 G HA3 0.121 4.084 3.960 0.004 0.000 0.231 42 G C 0.383 175.311 174.900 0.047 0.000 0.984 42 G CA 0.305 45.427 45.100 0.036 0.000 0.660 42 G HN 1.497 nan 8.290 nan 0.000 0.525 43 A N -0.094 122.773 122.820 0.078 0.000 2.286 43 A HA 0.912 5.235 4.320 0.004 0.000 0.286 43 A C 0.792 178.451 177.584 0.126 0.000 1.097 43 A CA 0.930 53.028 52.037 0.102 0.000 0.821 43 A CB 0.716 19.784 19.000 0.114 0.000 1.076 43 A HN 1.726 nan 8.150 nan 0.000 0.490 44 T N -1.764 112.859 114.554 0.116 0.000 2.938 44 T HA 0.823 5.176 4.350 0.004 0.000 0.285 44 T C -0.697 174.025 174.700 0.036 0.000 1.028 44 T CA -0.348 61.738 62.100 -0.023 0.000 1.005 44 T CB 1.199 70.112 68.868 0.075 0.000 1.157 44 T HN 1.477 nan 8.240 nan 0.000 0.550 45 Y N -2.319 118.053 120.300 0.119 0.000 2.662 45 Y HA 0.697 5.249 4.550 0.004 0.000 0.334 45 Y C -1.806 174.113 175.900 0.032 0.000 1.185 45 Y CA -1.444 56.581 58.100 -0.125 0.000 1.074 45 Y CB 0.338 38.745 38.460 -0.087 0.000 1.330 45 Y HN 0.574 nan 8.280 nan 0.000 0.458 46 D N 0.728 121.231 120.400 0.172 0.000 2.350 46 D HA 0.709 5.351 4.640 0.004 0.000 0.238 46 D C -1.142 175.253 176.300 0.158 0.000 0.989 46 D CA -0.535 53.599 54.000 0.224 0.000 0.921 46 D CB 2.864 43.843 40.800 0.299 0.000 1.297 46 D HN 0.459 nan 8.370 nan 0.000 0.490 47 V N 0.906 120.905 119.914 0.141 0.000 2.638 47 V HA 0.507 4.629 4.120 0.004 0.000 0.306 47 V C -0.137 175.997 176.094 0.067 0.000 1.052 47 V CA -0.834 61.515 62.300 0.082 0.000 0.885 47 V CB 1.870 33.747 31.823 0.090 0.000 0.999 47 V HN 0.468 nan 8.190 nan 0.000 0.424 48 V N 1.423 121.361 119.914 0.040 0.000 2.914 48 V HA 0.871 4.994 4.120 0.004 0.000 0.314 48 V C -0.347 175.767 176.094 0.033 0.000 1.084 48 V CA -0.355 61.974 62.300 0.048 0.000 0.963 48 V CB 2.244 34.101 31.823 0.057 0.000 1.025 48 V HN 0.749 nan 8.190 nan 0.000 0.432 49 T N 2.914 117.492 114.554 0.039 0.000 2.885 49 T HA 0.816 5.168 4.350 0.004 0.000 0.285 49 T C -0.341 174.378 174.700 0.032 0.000 1.019 49 T CA -0.284 61.835 62.100 0.030 0.000 1.010 49 T CB 1.593 70.479 68.868 0.031 0.000 1.022 49 T HN 1.570 nan 8.240 nan 0.000 0.466 50 V N 0.772 120.700 119.914 0.023 0.000 3.078 50 V HA 0.658 4.780 4.120 0.004 0.000 0.311 50 V C -2.156 173.951 176.094 0.021 0.000 1.138 50 V CA -2.257 60.055 62.300 0.021 0.000 1.007 50 V CB 1.993 33.815 31.823 -0.002 0.000 1.045 50 V HN 0.561 nan 8.190 nan 0.000 0.432 51 P HA 0.133 nan 4.420 nan 0.000 0.217 51 P C 0.632 177.941 177.300 0.016 0.000 1.150 51 P CA 1.855 64.969 63.100 0.024 0.000 0.832 51 P CB 0.309 32.017 31.700 0.013 0.000 0.787 52 G N -2.117 106.681 108.800 -0.003 0.000 2.695 52 G HA2 0.465 4.427 3.960 0.004 0.000 0.290 52 G HA3 0.465 4.427 3.960 0.004 0.000 0.290 52 G C 0.684 175.576 174.900 -0.015 0.000 1.410 52 G CA 0.037 45.130 45.100 -0.012 0.000 0.844 52 G HN 0.025 nan 8.290 nan 0.000 0.478 53 A N -0.337 122.478 122.820 -0.008 0.000 1.940 53 A HA -0.009 4.313 4.320 0.004 0.000 0.219 53 A C 2.279 179.840 177.584 -0.038 0.000 1.176 53 A CA 1.545 53.572 52.037 -0.016 0.000 0.631 53 A CB -0.567 18.430 19.000 -0.004 0.000 0.814 53 A HN 0.565 nan 8.150 nan 0.000 0.446 54 L N -1.094 120.106 121.223 -0.037 0.000 2.353 54 L HA -0.144 4.199 4.340 0.004 0.000 0.220 54 L C 1.820 178.649 176.870 -0.069 0.000 1.133 54 L CA 1.126 55.936 54.840 -0.050 0.000 0.798 54 L CB -0.383 41.654 42.059 -0.036 0.000 0.922 54 L HN 0.346 nan 8.230 nan 0.000 0.445 55 E N -0.457 119.703 120.200 -0.068 0.000 2.479 55 E HA 0.045 4.397 4.350 0.004 0.000 0.193 55 E C 1.914 178.426 176.600 -0.146 0.000 1.049 55 E CA 0.117 56.458 56.400 -0.097 0.000 0.870 55 E CB 0.142 29.808 29.700 -0.058 0.000 0.944 55 E HN 0.404 nan 8.360 nan 0.000 0.492 56 I N 1.066 121.563 120.570 -0.122 0.000 2.202 56 I HA -0.138 4.035 4.170 0.004 0.000 0.242 56 I C -0.865 175.127 176.117 -0.210 0.000 1.091 56 I CA 0.819 62.034 61.300 -0.142 0.000 1.368 56 I CB -0.957 36.986 38.000 -0.095 0.000 1.058 56 I HN 0.093 nan 8.210 nan 0.000 0.410 57 P HA -0.207 nan 4.420 nan 0.000 0.215 57 P C 1.541 178.650 177.300 -0.318 0.000 1.157 57 P CA 1.978 64.944 63.100 -0.225 0.000 0.868 57 P CB -0.039 31.564 31.700 -0.162 0.000 0.788 58 A N -0.896 121.705 122.820 -0.365 0.000 1.883 58 A HA -0.219 4.103 4.320 0.004 0.000 0.217 58 A C 2.255 179.196 177.584 -1.072 0.000 1.186 58 A CA 2.665 54.334 52.037 -0.612 0.000 0.624 58 A CB -2.005 16.657 19.000 -0.563 0.000 0.822 58 A HN 0.170 nan 8.150 nan 0.000 0.444 59 T N 0.490 114.550 114.554 -0.823 0.000 2.635 59 T HA -0.198 4.154 4.350 0.004 0.000 0.267 59 T C 1.789 176.252 174.700 -0.395 0.000 1.040 59 T CA 1.776 63.506 62.100 -0.617 0.000 1.156 59 T CB -0.506 68.213 68.868 -0.249 0.000 0.863 59 T HN 0.433 nan 8.240 nan 0.000 0.430 60 I N 0.889 121.218 120.570 -0.401 0.000 2.208 60 I HA -0.198 3.974 4.170 0.004 0.000 0.245 60 I C 2.797 178.694 176.117 -0.366 0.000 1.097 60 I CA 1.093 62.086 61.300 -0.511 0.000 1.363 60 I CB -0.396 37.163 38.000 -0.734 0.000 1.051 60 I HN 0.245 nan 8.210 nan 0.000 0.413 61 S N 0.601 116.105 115.700 -0.326 0.000 2.370 61 S HA -0.189 4.284 4.470 0.004 0.000 0.226 61 S C 2.061 176.708 174.600 0.078 0.000 1.033 61 S CA 1.488 59.599 58.200 -0.149 0.000 1.011 61 S CB -0.438 62.667 63.200 -0.159 0.000 0.852 61 S HN 0.404 nan 8.310 nan 0.000 0.457 62 F N 1.439 121.371 119.950 -0.030 0.000 2.102 62 F HA -0.102 4.425 4.527 0.001 0.000 0.298 62 F C 2.865 178.702 175.800 0.062 0.000 1.105 62 F CA 0.486 58.495 58.000 0.015 0.000 1.239 62 F CB -0.586 38.425 39.000 0.017 0.000 0.991 62 F HN 0.329 nan 8.300 nan 0.000 0.474 63 A N 0.760 123.749 122.820 0.281 0.000 1.908 63 A HA -0.163 4.160 4.320 0.004 0.000 0.218 63 A C 2.158 179.935 177.584 0.321 0.000 1.181 63 A CA 1.369 53.606 52.037 0.332 0.000 0.627 63 A CB -1.083 18.156 19.000 0.398 0.000 0.818 63 A HN 0.382 nan 8.150 nan 0.000 0.445 64 L N -0.747 120.614 121.223 0.231 0.000 2.017 64 L HA -0.214 4.128 4.340 0.004 0.000 0.208 64 L C 2.253 179.219 176.870 0.160 0.000 1.073 64 L CA 1.698 56.660 54.840 0.204 0.000 0.745 64 L CB -0.768 41.356 42.059 0.109 0.000 0.894 64 L HN 0.293 nan 8.230 nan 0.000 0.432 65 D N 0.233 120.721 120.400 0.146 0.000 2.084 65 D HA -0.152 4.490 4.640 0.004 0.000 0.194 65 D C 2.156 178.521 176.300 0.108 0.000 0.990 65 D CA 1.533 55.603 54.000 0.117 0.000 0.826 65 D CB -0.444 40.428 40.800 0.120 0.000 0.971 65 D HN 0.305 nan 8.370 nan 0.000 0.453 66 G N 0.281 109.161 108.800 0.133 0.000 2.450 66 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 66 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 66 G C 1.588 176.550 174.900 0.104 0.000 1.130 66 G CA 1.040 46.207 45.100 0.112 0.000 0.760 66 G HN 0.391 nan 8.290 nan 0.000 0.557 67 A N 0.534 123.433 122.820 0.130 0.000 2.014 67 A HA 0.076 4.399 4.320 0.004 0.000 0.218 67 A C 1.936 179.562 177.584 0.070 0.000 1.163 67 A CA 1.708 53.804 52.037 0.098 0.000 0.652 67 A CB -0.162 18.918 19.000 0.134 0.000 0.808 67 A HN 0.250 nan 8.150 nan 0.000 0.449 68 D N 0.171 120.617 120.400 0.075 0.000 2.363 68 D HA -0.008 4.635 4.640 0.004 0.000 0.220 68 D C 0.136 176.461 176.300 0.041 0.000 0.994 68 D CA 0.530 54.563 54.000 0.056 0.000 0.890 68 D CB 0.007 40.841 40.800 0.057 0.000 0.906 68 D HN 0.298 nan 8.370 nan 0.000 0.530 69 N N -0.457 118.269 118.700 0.042 0.000 2.535 69 N HA 0.233 4.975 4.740 0.004 0.000 0.294 69 N C 0.803 176.328 175.510 0.025 0.000 1.408 69 N CA 0.196 53.264 53.050 0.030 0.000 0.927 69 N CB 1.103 39.607 38.487 0.029 0.000 1.276 69 N HN 0.071 nan 8.380 nan 0.000 0.505 70 G N -0.372 108.441 108.800 0.021 0.000 2.189 70 G HA2 -0.273 3.689 3.960 0.004 0.000 0.267 70 G HA3 -0.273 3.689 3.960 0.004 0.000 0.267 70 G C 0.672 175.578 174.900 0.009 0.000 0.975 70 G CA 0.325 45.432 45.100 0.011 0.000 0.644 70 G HN 0.605 nan 8.290 nan 0.000 0.537 71 G N -0.776 108.039 108.800 0.025 0.000 2.525 71 G HA2 0.494 4.456 3.960 0.004 0.000 0.276 71 G HA3 0.494 4.456 3.960 0.004 0.000 0.276 71 G C 0.430 175.327 174.900 -0.005 0.000 1.388 71 G CA 0.531 45.649 45.100 0.031 0.000 1.050 71 G HN 0.679 nan 8.290 nan 0.000 0.520 72 T N 0.318 114.859 114.554 -0.022 0.000 2.888 72 T HA 0.254 4.606 4.350 0.004 0.000 0.301 72 T C 0.050 174.597 174.700 -0.254 0.000 1.001 72 T CA 0.391 62.376 62.100 -0.191 0.000 1.147 72 T CB 1.234 69.915 68.868 -0.311 0.000 0.931 72 T HN 0.446 nan 8.240 nan 0.000 0.541 73 E N 2.760 122.801 120.200 -0.264 0.000 2.028 73 E HA 0.278 4.630 4.350 0.004 0.000 0.266 73 E C -1.240 175.230 176.600 -0.217 0.000 0.962 73 E CA -0.440 55.873 56.400 -0.145 0.000 0.784 73 E CB -0.007 29.656 29.700 -0.062 0.000 1.114 73 E HN 0.512 nan 8.360 nan 0.000 0.414 74 Y N 2.059 122.371 120.300 0.019 0.000 2.304 74 Y HA 0.134 4.685 4.550 0.002 0.000 0.327 74 Y C 1.317 177.102 175.900 -0.192 0.000 1.209 74 Y CA -0.146 57.860 58.100 -0.157 0.000 1.299 74 Y CB 1.047 39.209 38.460 -0.497 0.000 1.249 74 Y HN 0.499 nan 8.280 nan 0.000 0.519 75 D N 1.165 121.544 120.400 -0.035 0.000 2.333 75 D HA 0.164 4.807 4.640 0.004 0.000 0.208 75 D C 0.699 176.945 176.300 -0.090 0.000 0.984 75 D CA 0.717 54.699 54.000 -0.030 0.000 0.873 75 D CB 0.651 41.456 40.800 0.008 0.000 0.935 75 D HN 0.764 nan 8.370 nan 0.000 0.521 76 G N -0.322 108.303 108.800 -0.292 0.000 2.506 76 G HA2 0.465 4.427 3.960 0.004 0.000 0.292 76 G HA3 0.465 4.427 3.960 0.004 0.000 0.292 76 G C -1.858 172.637 174.900 -0.675 0.000 1.425 76 G CA -0.826 44.100 45.100 -0.290 0.000 0.788 76 G HN -0.048 nan 8.290 nan 0.000 0.490 77 F N -0.932 119.010 119.950 -0.013 0.000 2.588 77 F HA 0.728 5.258 4.527 0.004 0.000 0.314 77 F C -0.076 175.691 175.800 -0.055 0.000 1.069 77 F CA -1.020 56.938 58.000 -0.070 0.000 0.931 77 F CB 2.785 41.734 39.000 -0.084 0.000 1.260 77 F HN 0.314 nan 8.300 nan 0.000 0.465 78 V N 1.810 121.784 119.914 0.101 0.000 2.531 78 V HA 0.778 4.900 4.120 0.004 0.000 0.301 78 V C -0.651 175.461 176.094 0.030 0.000 1.034 78 V CA -0.911 61.413 62.300 0.040 0.000 0.865 78 V CB 1.564 33.373 31.823 -0.023 0.000 0.995 78 V HN 0.906 nan 8.190 nan 0.000 0.424 79 A N 6.554 129.388 122.820 0.023 0.000 2.271 79 A HA 0.899 5.222 4.320 0.004 0.000 0.317 79 A C -0.858 176.726 177.584 -0.001 0.000 1.245 79 A CA -0.397 51.640 52.037 0.001 0.000 0.857 79 A CB 0.501 19.494 19.000 -0.012 0.000 1.175 79 A HN 0.796 nan 8.150 nan 0.000 0.512 80 L N 2.443 123.663 121.223 -0.006 0.000 2.365 80 L HA 0.861 5.204 4.340 0.004 0.000 0.273 80 L C 0.443 177.317 176.870 0.006 0.000 1.000 80 L CA -0.462 54.377 54.840 -0.002 0.000 0.819 80 L CB 2.400 44.453 42.059 -0.010 0.000 1.284 80 L HN 0.880 nan 8.230 nan 0.000 0.418 81 G N 0.504 109.312 108.800 0.013 0.000 2.632 81 G HA2 0.570 4.532 3.960 0.004 0.000 0.292 81 G HA3 0.570 4.532 3.960 0.004 0.000 0.292 81 G C -1.565 173.357 174.900 0.037 0.000 1.465 81 G CA -0.341 44.779 45.100 0.032 0.000 0.824 81 G HN 0.296 nan 8.290 nan 0.000 0.509 82 T N 0.578 115.185 114.554 0.088 0.000 2.890 82 T HA 0.525 4.878 4.350 0.004 0.000 0.295 82 T C -0.665 174.135 174.700 0.166 0.000 0.993 82 T CA -0.328 61.819 62.100 0.077 0.000 0.979 82 T CB 1.543 70.434 68.868 0.038 0.000 0.967 82 T HN 0.520 nan 8.240 nan 0.000 0.441 83 V N 5.483 125.450 119.914 0.088 0.000 2.357 83 V HA 0.493 4.616 4.120 0.004 0.000 0.284 83 V C -0.162 175.966 176.094 0.056 0.000 1.018 83 V CA -0.754 61.636 62.300 0.151 0.000 0.841 83 V CB 1.144 33.039 31.823 0.121 0.000 0.991 83 V HN 0.803 nan 8.190 nan 0.000 0.437 84 I N 4.849 125.455 120.570 0.061 0.000 2.330 84 I HA 0.433 4.606 4.170 0.004 0.000 0.289 84 I C 0.779 176.637 176.117 -0.431 0.000 1.001 84 I CA -0.579 60.626 61.300 -0.158 0.000 1.193 84 I CB 1.215 39.113 38.000 -0.170 0.000 1.345 84 I HN 0.570 nan 8.210 nan 0.000 0.461 85 R N 5.595 125.880 120.500 -0.359 0.000 2.630 85 R HA 0.101 4.444 4.340 0.004 0.000 0.286 85 R C 0.613 176.559 176.300 -0.590 0.000 1.391 85 R CA 0.070 55.889 56.100 -0.469 0.000 1.027 85 R CB -0.184 29.978 30.300 -0.230 0.000 1.099 85 R HN 0.882 nan 8.270 nan 0.000 0.525 86 G N 2.178 110.294 108.800 -1.139 0.000 2.679 86 G HA2 -0.065 3.898 3.960 0.004 0.000 0.202 86 G HA3 -0.065 3.898 3.960 0.004 0.000 0.202 86 G C 0.162 174.885 174.900 -0.294 0.000 1.566 86 G CA -0.263 44.446 45.100 -0.652 0.000 1.074 86 G HN 0.672 nan 8.290 nan 0.000 0.564 87 E N -0.835 119.315 120.200 -0.082 0.000 2.190 87 E HA 0.057 4.410 4.350 0.004 0.000 0.191 87 E C 0.772 177.474 176.600 0.170 0.000 0.978 87 E CA 0.363 56.791 56.400 0.046 0.000 0.839 87 E CB 0.101 29.837 29.700 0.060 0.000 0.787 87 E HN 0.273 nan 8.360 nan 0.000 0.473 88 T N 0.144 114.891 114.554 0.322 0.000 2.868 88 T HA 0.018 4.371 4.350 0.004 0.000 0.292 88 T C 0.249 175.263 174.700 0.524 0.000 1.028 88 T CA -0.156 62.193 62.100 0.415 0.000 1.059 88 T CB 0.523 69.633 68.868 0.403 0.000 0.991 88 T HN 0.055 nan 8.240 nan 0.000 0.531 89 Y N 0.321 120.754 120.300 0.223 0.000 2.544 89 Y HA 0.014 4.567 4.550 0.004 0.000 0.286 89 Y C 1.751 177.736 175.900 0.143 0.000 1.141 89 Y CA 0.624 58.827 58.100 0.170 0.000 1.299 89 Y CB -0.036 38.469 38.460 0.075 0.000 1.030 89 Y HN 0.641 nan 8.280 nan 0.000 0.543 90 H N 0.141 119.242 119.070 0.051 0.000 3.268 90 H HA 0.072 4.631 4.556 0.004 0.000 0.213 90 H C -0.590 174.325 175.328 -0.689 0.000 1.858 90 H CA 0.550 56.436 56.048 -0.270 0.000 1.386 90 H CB -0.895 28.654 29.762 -0.356 0.000 1.734 90 H HN 0.318 nan 8.280 nan 0.000 0.612 91 F N -1.064 118.886 119.950 -0.001 0.000 2.495 91 F HA 0.014 4.544 4.527 0.005 0.000 0.326 91 F C 1.927 177.667 175.800 -0.100 0.000 0.815 91 F CA -0.424 57.563 58.000 -0.022 0.000 1.045 91 F CB 0.392 39.371 39.000 -0.035 0.000 0.946 91 F HN 0.211 nan 8.300 nan 0.000 0.683 92 D N 1.325 121.734 120.400 0.015 0.000 2.219 92 D HA -0.054 4.588 4.640 0.004 0.000 0.205 92 D C 2.246 178.492 176.300 -0.091 0.000 0.970 92 D CA 1.346 55.300 54.000 -0.077 0.000 0.851 92 D CB 0.113 40.804 40.800 -0.183 0.000 0.943 92 D HN 0.287 nan 8.370 nan 0.000 0.488 93 I N 0.618 121.107 120.570 -0.135 0.000 2.202 93 I HA -0.214 3.959 4.170 0.004 0.000 0.242 93 I C 2.453 178.483 176.117 -0.144 0.000 1.091 93 I CA 0.610 61.811 61.300 -0.165 0.000 1.368 93 I CB -0.146 37.684 38.000 -0.284 0.000 1.058 93 I HN -0.135 nan 8.210 nan 0.000 0.410 94 V N 0.021 119.846 119.914 -0.148 0.000 2.392 94 V HA -0.303 3.819 4.120 0.004 0.000 0.249 94 V C 2.592 178.660 176.094 -0.043 0.000 1.059 94 V CA 2.180 64.432 62.300 -0.081 0.000 1.051 94 V CB -0.692 31.111 31.823 -0.032 0.000 0.658 94 V HN 0.463 nan 8.190 nan 0.000 0.455 95 S N 0.384 116.067 115.700 -0.028 0.000 2.348 95 S HA -0.237 4.235 4.470 0.004 0.000 0.221 95 S C 1.799 176.376 174.600 -0.038 0.000 1.033 95 S CA 2.312 60.497 58.200 -0.024 0.000 1.010 95 S CB -0.545 62.643 63.200 -0.021 0.000 0.891 95 S HN 0.779 nan 8.310 nan 0.000 0.442 96 N N 0.551 119.222 118.700 -0.049 0.000 2.039 96 N HA -0.104 4.639 4.740 0.004 0.000 0.193 96 N C 1.841 177.322 175.510 -0.048 0.000 1.044 96 N CA 1.429 54.450 53.050 -0.047 0.000 0.847 96 N CB -0.231 38.225 38.487 -0.051 0.000 1.030 96 N HN 0.363 nan 8.380 nan 0.000 0.422 97 E N 0.957 121.123 120.200 -0.057 0.000 2.085 97 E HA -0.171 4.182 4.350 0.004 0.000 0.194 97 E C 2.334 178.902 176.600 -0.054 0.000 0.994 97 E CA 1.295 57.660 56.400 -0.057 0.000 0.801 97 E CB -0.617 29.042 29.700 -0.068 0.000 0.743 97 E HN 0.427 nan 8.360 nan 0.000 0.453 98 S N 0.784 116.452 115.700 -0.052 0.000 2.359 98 S HA -0.229 4.244 4.470 0.004 0.000 0.224 98 S C 2.463 177.035 174.600 -0.046 0.000 1.035 98 S CA 1.477 59.648 58.200 -0.050 0.000 1.018 98 S CB -1.039 62.137 63.200 -0.039 0.000 0.876 98 S HN 0.429 nan 8.310 nan 0.000 0.448 99 C N 2.664 121.940 119.300 -0.039 0.000 2.413 99 C HA -0.047 4.415 4.460 0.004 0.000 0.278 99 C C 3.060 178.029 174.990 -0.035 0.000 1.224 99 C CA 1.638 60.636 59.018 -0.033 0.000 1.732 99 C CB -1.503 26.219 27.740 -0.029 0.000 2.050 99 C HN 0.769 nan 8.230 nan 0.000 0.463 100 R N 0.664 121.141 120.500 -0.037 0.000 2.083 100 R HA -0.116 4.227 4.340 0.004 0.000 0.237 100 R C 2.297 178.573 176.300 -0.042 0.000 1.137 100 R CA 2.065 58.143 56.100 -0.036 0.000 0.951 100 R CB -0.676 29.602 30.300 -0.036 0.000 0.851 100 R HN 0.593 nan 8.270 nan 0.000 0.434 101 A N 1.257 124.047 122.820 -0.050 0.000 1.902 101 A HA -0.126 4.196 4.320 0.004 0.000 0.217 101 A C 2.282 179.826 177.584 -0.067 0.000 1.181 101 A CA 1.276 53.276 52.037 -0.060 0.000 0.623 101 A CB -0.530 18.428 19.000 -0.070 0.000 0.818 101 A HN 0.375 nan 8.150 nan 0.000 0.443 102 L N -0.890 120.295 121.223 -0.064 0.000 2.056 102 L HA -0.158 4.185 4.340 0.004 0.000 0.207 102 L C 2.852 179.694 176.870 -0.048 0.000 1.078 102 L CA 1.773 56.573 54.840 -0.065 0.000 0.749 102 L CB -0.789 41.238 42.059 -0.052 0.000 0.901 102 L HN 0.363 nan 8.230 nan 0.000 0.433 103 T N -0.801 113.732 114.554 -0.035 0.000 2.652 103 T HA -0.225 4.127 4.350 0.004 0.000 0.267 103 T C 1.388 176.073 174.700 -0.026 0.000 1.039 103 T CA 1.868 63.954 62.100 -0.024 0.000 1.153 103 T CB -0.321 68.535 68.868 -0.020 0.000 0.863 103 T HN 0.326 nan 8.240 nan 0.000 0.428 104 D N 0.634 121.014 120.400 -0.033 0.000 2.104 104 D HA -0.062 4.581 4.640 0.004 0.000 0.194 104 D C 1.919 178.197 176.300 -0.037 0.000 0.994 104 D CA 0.517 54.498 54.000 -0.033 0.000 0.830 104 D CB -0.377 40.402 40.800 -0.036 0.000 0.959 104 D HN 0.107 nan 8.370 nan 0.000 0.452 105 L N 0.628 121.819 121.223 -0.053 0.000 2.042 105 L HA -0.169 4.174 4.340 0.004 0.000 0.210 105 L C 2.135 178.975 176.870 -0.049 0.000 1.076 105 L CA 1.929 56.728 54.840 -0.069 0.000 0.749 105 L CB -0.906 41.084 42.059 -0.114 0.000 0.893 105 L HN 0.109 nan 8.230 nan 0.000 0.432 106 S N -2.153 113.527 115.700 -0.034 0.000 2.402 106 S HA -0.116 4.356 4.470 0.004 0.000 0.229 106 S C 1.857 176.460 174.600 0.006 0.000 1.021 106 S CA 1.239 59.438 58.200 -0.001 0.000 0.974 106 S CB -0.956 62.252 63.200 0.013 0.000 0.800 106 S HN 0.245 nan 8.310 nan 0.000 0.484 107 V N 1.969 121.879 119.914 -0.007 0.000 2.273 107 V HA -0.043 4.080 4.120 0.004 0.000 0.242 107 V C 2.859 178.949 176.094 -0.007 0.000 1.035 107 V CA 2.012 64.307 62.300 -0.008 0.000 1.013 107 V CB -0.948 30.867 31.823 -0.014 0.000 0.652 107 V HN 0.508 nan 8.190 nan 0.000 0.452 108 E N 0.793 120.985 120.200 -0.013 0.000 2.114 108 E HA -0.246 4.107 4.350 0.004 0.000 0.199 108 E C 1.895 178.494 176.600 -0.002 0.000 1.008 108 E CA 1.803 58.196 56.400 -0.011 0.000 0.810 108 E CB -0.142 29.547 29.700 -0.019 0.000 0.739 108 E HN 0.573 nan 8.360 nan 0.000 0.456 109 E N -0.333 119.867 120.200 -0.000 0.000 2.481 109 E HA 0.140 4.492 4.350 0.004 0.000 0.198 109 E C -0.256 176.369 176.600 0.041 0.000 1.027 109 E CA 0.412 56.823 56.400 0.018 0.000 0.900 109 E CB 0.401 30.105 29.700 0.007 0.000 0.993 109 E HN 0.094 nan 8.360 nan 0.000 0.482 110 S N 0.986 116.705 115.700 0.033 0.000 3.550 110 S HA -0.196 4.276 4.470 0.004 0.000 0.372 110 S C 0.419 175.068 174.600 0.083 0.000 0.966 110 S CA 0.769 58.997 58.200 0.046 0.000 1.229 110 S CB -2.227 60.997 63.200 0.040 0.000 0.917 110 S HN 0.487 nan 8.310 nan 0.000 0.496 111 I N -2.910 117.719 120.570 0.099 0.000 2.846 111 I HA 0.906 5.078 4.170 0.004 0.000 0.307 111 I C 0.074 176.291 176.117 0.166 0.000 1.053 111 I CA -1.598 59.802 61.300 0.167 0.000 1.050 111 I CB 2.061 40.219 38.000 0.262 0.000 1.239 111 I HN 0.141 nan 8.210 nan 0.000 0.439 112 A N 6.221 129.154 122.820 0.190 0.000 2.347 112 A HA 0.675 4.998 4.320 0.004 0.000 0.287 112 A C -0.355 177.350 177.584 0.202 0.000 1.199 112 A CA -0.164 51.964 52.037 0.152 0.000 0.851 112 A CB -0.371 18.692 19.000 0.105 0.000 1.118 112 A HN 0.645 nan 8.150 nan 0.000 0.525 113 I N 2.887 123.545 120.570 0.147 0.000 2.468 113 I HA 0.372 4.544 4.170 0.004 0.000 0.285 113 I C 0.681 176.851 176.117 0.088 0.000 1.039 113 I CA -0.538 60.848 61.300 0.143 0.000 1.074 113 I CB 2.181 40.236 38.000 0.092 0.000 1.228 113 I HN 0.681 nan 8.210 nan 0.000 0.436 114 G N 4.073 112.922 108.800 0.081 0.000 2.333 114 G HA2 0.116 4.079 3.960 0.004 0.000 0.290 114 G HA3 0.116 4.079 3.960 0.004 0.000 0.290 114 G C -0.272 174.657 174.900 0.048 0.000 1.150 114 G CA -0.316 44.820 45.100 0.060 0.000 0.895 114 G HN 0.596 nan 8.290 nan 0.000 0.444 115 N N 2.120 120.845 118.700 0.041 0.000 2.439 115 N HA 0.231 4.974 4.740 0.004 0.000 0.243 115 N C 0.827 176.355 175.510 0.031 0.000 1.088 115 N CA -0.274 52.791 53.050 0.026 0.000 0.940 115 N CB 1.237 39.734 38.487 0.016 0.000 1.180 115 N HN 0.421 nan 8.380 nan 0.000 0.505 116 G N 3.630 112.445 108.800 0.025 0.000 3.936 116 G HA2 0.229 4.191 3.960 0.004 0.000 0.296 116 G HA3 0.229 4.191 3.960 0.004 0.000 0.296 116 G C 0.360 175.270 174.900 0.017 0.000 1.121 116 G CA -0.294 44.824 45.100 0.031 0.000 0.899 116 G HN 0.577 nan 8.290 nan 0.000 0.542 117 I N 2.331 122.906 120.570 0.007 0.000 2.308 117 I HA 0.190 4.363 4.170 0.004 0.000 0.293 117 I C 0.163 176.276 176.117 -0.007 0.000 1.078 117 I CA -0.262 61.039 61.300 0.001 0.000 1.292 117 I CB 0.973 38.970 38.000 -0.006 0.000 1.423 117 I HN -0.071 nan 8.210 nan 0.000 0.493 118 L N 6.281 127.495 121.223 -0.014 0.000 2.395 118 L HA 0.359 4.701 4.340 0.004 0.000 0.269 118 L C 0.205 177.035 176.870 -0.067 0.000 1.133 118 L CA -0.134 54.676 54.840 -0.050 0.000 0.812 118 L CB 0.565 42.580 42.059 -0.074 0.000 1.125 118 L HN 0.491 nan 8.230 nan 0.000 0.452 119 T N 2.573 117.062 114.554 -0.108 0.000 2.963 119 T HA 0.470 4.822 4.350 0.004 0.000 0.328 119 T C -0.298 174.297 174.700 -0.176 0.000 1.048 119 T CA -0.452 61.589 62.100 -0.099 0.000 1.033 119 T CB 1.119 69.946 68.868 -0.068 0.000 1.010 119 T HN 0.434 nan 8.240 nan 0.000 0.469 120 V N 1.117 120.913 119.914 -0.196 0.000 3.046 120 V HA 0.710 4.832 4.120 0.004 0.000 0.316 120 V C 1.142 177.126 176.094 -0.183 0.000 1.104 120 V CA -0.938 61.215 62.300 -0.246 0.000 1.006 120 V CB 2.110 33.744 31.823 -0.315 0.000 1.058 120 V HN 0.466 nan 8.190 nan 0.000 0.440 121 E N 1.955 122.060 120.200 -0.158 0.000 2.107 121 E HA 0.029 4.381 4.350 0.004 0.000 0.191 121 E C 0.507 177.026 176.600 -0.135 0.000 0.982 121 E CA 1.832 58.154 56.400 -0.130 0.000 0.809 121 E CB 0.011 29.657 29.700 -0.090 0.000 0.756 121 E HN 1.045 nan 8.360 nan 0.000 0.459 122 N N -2.559 116.066 118.700 -0.124 0.000 3.243 122 N HA 0.050 4.792 4.740 0.004 0.000 0.280 122 N C 0.393 175.832 175.510 -0.118 0.000 1.545 122 N CA -0.324 52.659 53.050 -0.111 0.000 0.854 122 N CB 0.107 38.557 38.487 -0.061 0.000 1.612 122 N HN -0.126 nan 8.380 nan 0.000 0.577 123 E N -0.099 120.050 120.200 -0.085 0.000 2.058 123 E HA -0.308 4.045 4.350 0.004 0.000 0.194 123 E C 1.168 177.808 176.600 0.065 0.000 0.997 123 E CA 1.619 57.980 56.400 -0.065 0.000 0.801 123 E CB -0.041 29.680 29.700 0.036 0.000 0.746 123 E HN 0.698 nan 8.360 nan 0.000 0.450 124 E N -0.211 120.048 120.200 0.099 0.000 2.049 124 E HA -0.279 4.074 4.350 0.004 0.000 0.198 124 E C 2.192 178.880 176.600 0.145 0.000 1.007 124 E CA 1.599 58.087 56.400 0.147 0.000 0.809 124 E CB 0.014 29.763 29.700 0.082 0.000 0.749 124 E HN 0.219 nan 8.360 nan 0.000 0.450 125 Q N -0.041 119.803 119.800 0.074 0.000 2.170 125 Q HA -0.091 4.252 4.340 0.004 0.000 0.203 125 Q C 2.047 178.106 176.000 0.099 0.000 0.976 125 Q CA 1.247 57.119 55.803 0.116 0.000 0.858 125 Q CB -0.468 28.279 28.738 0.015 0.000 0.907 125 Q HN 0.430 nan 8.270 nan 0.000 0.433 126 A N -0.129 122.652 122.820 -0.065 0.000 1.865 126 A HA -0.194 4.128 4.320 0.004 0.000 0.217 126 A C 1.947 179.439 177.584 -0.153 0.000 1.191 126 A CA 1.446 53.358 52.037 -0.209 0.000 0.623 126 A CB -1.141 17.599 19.000 -0.433 0.000 0.826 126 A HN 0.478 nan 8.150 nan 0.000 0.444 127 W N -0.406 120.894 121.300 -0.000 0.000 2.381 127 W HA -0.097 4.566 4.660 0.005 0.000 0.301 127 W C 2.300 178.845 176.519 0.044 0.000 1.205 127 W CA 1.156 58.510 57.345 0.015 0.000 1.285 127 W CB -0.498 28.960 29.460 -0.002 0.000 1.133 127 W HN 0.127 nan 8.180 nan 0.000 0.521 128 V N -0.284 119.800 119.914 0.283 0.000 2.392 128 V HA -0.347 3.775 4.120 0.004 0.000 0.249 128 V C 1.972 178.114 176.094 0.080 0.000 1.059 128 V CA 1.949 64.349 62.300 0.166 0.000 1.051 128 V CB -0.921 30.988 31.823 0.143 0.000 0.658 128 V HN 0.356 nan 8.190 nan 0.000 0.455 129 H N -0.870 118.225 119.070 0.042 0.000 2.451 129 H HA 0.182 4.740 4.556 0.004 0.000 0.294 129 H C 2.330 177.674 175.328 0.027 0.000 1.028 129 H CA 1.124 57.185 56.048 0.023 0.000 1.349 129 H CB 0.211 29.963 29.762 -0.017 0.000 1.444 129 H HN 0.472 nan 8.280 nan 0.000 0.538 130 A N 1.755 124.641 122.820 0.110 0.000 1.968 130 A HA -0.045 4.277 4.320 0.004 0.000 0.217 130 A C 1.314 178.950 177.584 0.087 0.000 1.169 130 A CA 0.255 52.311 52.037 0.033 0.000 0.638 130 A CB -0.158 18.756 19.000 -0.145 0.000 0.812 130 A HN 0.192 nan 8.150 nan 0.000 0.446 131 R N -0.219 120.375 120.500 0.158 0.000 2.389 131 R HA 0.208 4.550 4.340 0.004 0.000 0.295 131 R C 1.063 177.423 176.300 0.101 0.000 1.075 131 R CA -0.194 56.005 56.100 0.166 0.000 1.005 131 R CB 0.610 31.039 30.300 0.215 0.000 0.987 131 R HN 0.470 nan 8.270 nan 0.000 0.452 132 R N 2.163 122.707 120.500 0.074 0.000 2.120 132 R HA -0.169 4.173 4.340 0.004 0.000 0.234 132 R C 0.662 176.983 176.300 0.034 0.000 1.123 132 R CA 1.629 57.751 56.100 0.036 0.000 0.975 132 R CB 0.245 30.554 30.300 0.015 0.000 0.866 132 R HN 0.577 nan 8.270 nan 0.000 0.446 133 E N 0.356 120.583 120.200 0.045 0.000 2.268 133 E HA -0.092 4.260 4.350 0.004 0.000 0.195 133 E C 0.643 177.266 176.600 0.038 0.000 0.995 133 E CA 0.975 57.395 56.400 0.034 0.000 0.836 133 E CB 0.020 29.739 29.700 0.031 0.000 0.763 133 E HN 0.341 nan 8.360 nan 0.000 0.491 134 D N -0.459 119.972 120.400 0.052 0.000 3.161 134 D HA 0.167 4.809 4.640 0.004 0.000 0.224 134 D C 1.022 177.351 176.300 0.048 0.000 1.180 134 D CA -0.168 53.856 54.000 0.041 0.000 1.207 134 D CB 0.301 41.127 40.800 0.044 0.000 1.008 134 D HN -0.219 nan 8.370 nan 0.000 0.316 135 K N 0.255 120.659 120.400 0.007 0.000 2.362 135 K HA -0.094 4.229 4.320 0.004 0.000 0.200 135 K C -0.173 176.546 176.600 0.199 0.000 1.046 135 K CA 0.549 56.846 56.287 0.016 0.000 0.952 135 K CB -0.072 32.289 32.500 -0.232 0.000 0.753 135 K HN 0.270 nan 8.250 nan 0.000 0.466 136 D N 0.976 121.469 120.400 0.154 0.000 2.697 136 D HA -0.166 4.476 4.640 0.004 0.000 0.235 136 D C 0.571 177.037 176.300 0.277 0.000 1.167 136 D CA 0.499 54.596 54.000 0.160 0.000 0.656 136 D CB -0.384 40.451 40.800 0.058 0.000 1.025 136 D HN 0.013 nan 8.370 nan 0.000 0.419 137 K N -0.623 119.918 120.400 0.234 0.000 2.209 137 K HA -0.041 4.281 4.320 0.004 0.000 0.204 137 K C 2.154 178.853 176.600 0.165 0.000 1.048 137 K CA 1.246 57.676 56.287 0.237 0.000 0.940 137 K CB -0.561 32.039 32.500 0.166 0.000 0.729 137 K HN 0.469 nan 8.250 nan 0.000 0.451 138 G N 0.802 109.657 108.800 0.091 0.000 2.402 138 G HA2 -0.191 3.772 3.960 0.004 0.000 0.216 138 G HA3 -0.191 3.772 3.960 0.004 0.000 0.216 138 G C 1.709 176.613 174.900 0.006 0.000 1.162 138 G CA 0.990 46.109 45.100 0.032 0.000 0.777 138 G HN 0.415 nan 8.290 nan 0.000 0.539 139 G N 0.274 109.062 108.800 -0.021 0.000 2.402 139 G HA2 -0.105 3.857 3.960 0.004 0.000 0.216 139 G HA3 -0.105 3.857 3.960 0.004 0.000 0.216 139 G C 1.616 176.423 174.900 -0.155 0.000 1.162 139 G CA 0.558 45.581 45.100 -0.128 0.000 0.777 139 G HN 0.372 nan 8.290 nan 0.000 0.539 140 F N 1.587 121.533 119.950 -0.006 0.000 2.186 140 F HA 0.086 4.615 4.527 0.004 0.000 0.299 140 F C 3.026 178.826 175.800 -0.000 0.000 1.090 140 F CA 0.855 58.854 58.000 -0.001 0.000 1.307 140 F CB -0.028 38.973 39.000 0.002 0.000 1.019 140 F HN 0.232 nan 8.300 nan 0.000 0.489 141 A N -0.014 122.908 122.820 0.169 0.000 1.933 141 A HA -0.090 4.233 4.320 0.004 0.000 0.218 141 A C 2.366 179.979 177.584 0.049 0.000 1.175 141 A CA 1.666 53.760 52.037 0.096 0.000 0.628 141 A CB -1.201 17.838 19.000 0.064 0.000 0.814 141 A HN 0.308 nan 8.150 nan 0.000 0.444 142 A N -0.487 122.339 122.820 0.009 0.000 1.898 142 A HA -0.114 4.209 4.320 0.004 0.000 0.216 142 A C 2.240 179.820 177.584 -0.007 0.000 1.181 142 A CA 1.499 53.523 52.037 -0.022 0.000 0.620 142 A CB -0.418 18.541 19.000 -0.069 0.000 0.819 142 A HN 0.509 nan 8.150 nan 0.000 0.442 143 R N -0.666 119.827 120.500 -0.012 0.000 2.092 143 R HA -0.047 4.296 4.340 0.004 0.000 0.231 143 R C 2.418 178.744 176.300 0.044 0.000 1.119 143 R CA 1.105 57.204 56.100 -0.002 0.000 0.970 143 R CB -0.345 29.931 30.300 -0.041 0.000 0.864 143 R HN 0.521 nan 8.270 nan 0.000 0.440 144 A N 0.781 123.646 122.820 0.074 0.000 1.898 144 A HA -0.099 4.223 4.320 0.004 0.000 0.216 144 A C 2.303 179.923 177.584 0.061 0.000 1.181 144 A CA 1.601 53.686 52.037 0.079 0.000 0.620 144 A CB -0.620 18.434 19.000 0.091 0.000 0.819 144 A HN 0.406 nan 8.150 nan 0.000 0.442 145 A N -0.241 122.610 122.820 0.051 0.000 1.902 145 A HA -0.055 4.268 4.320 0.004 0.000 0.217 145 A C 2.164 179.772 177.584 0.039 0.000 1.181 145 A CA 1.510 53.575 52.037 0.048 0.000 0.623 145 A CB -0.583 18.436 19.000 0.033 0.000 0.818 145 A HN 0.476 nan 8.150 nan 0.000 0.443 146 L N -0.862 120.379 121.223 0.030 0.000 2.093 146 L HA -0.145 4.197 4.340 0.004 0.000 0.208 146 L C 2.775 179.664 176.870 0.032 0.000 1.085 146 L CA 1.701 56.557 54.840 0.026 0.000 0.755 146 L CB -0.823 41.246 42.059 0.018 0.000 0.904 146 L HN 0.351 nan 8.230 nan 0.000 0.435 147 T N -0.513 114.065 114.554 0.039 0.000 2.746 147 T HA -0.155 4.197 4.350 0.004 0.000 0.267 147 T C 1.983 176.715 174.700 0.053 0.000 1.039 147 T CA 1.146 63.272 62.100 0.043 0.000 1.142 147 T CB -0.072 68.827 68.868 0.052 0.000 0.866 147 T HN 0.121 nan 8.240 nan 0.000 0.444 148 M N 0.617 120.254 119.600 0.062 0.000 2.159 148 M HA 0.087 4.569 4.480 0.004 0.000 0.263 148 M C 2.310 178.658 176.300 0.079 0.000 1.063 148 M CA 1.210 56.557 55.300 0.079 0.000 1.110 148 M CB -1.194 31.455 32.600 0.082 0.000 1.374 148 M HN 0.277 nan 8.290 nan 0.000 0.411 149 I N -0.213 120.393 120.570 0.060 0.000 2.286 149 I HA -0.203 3.970 4.170 0.004 0.000 0.248 149 I C 2.539 178.682 176.117 0.044 0.000 1.115 149 I CA 1.292 62.623 61.300 0.052 0.000 1.392 149 I CB -0.887 37.133 38.000 0.034 0.000 1.065 149 I HN 0.325 nan 8.210 nan 0.000 0.418 150 G N 1.058 109.878 108.800 0.033 0.000 2.421 150 G HA2 -0.189 3.774 3.960 0.004 0.000 0.216 150 G HA3 -0.189 3.774 3.960 0.004 0.000 0.216 150 G C 1.690 176.588 174.900 -0.003 0.000 1.171 150 G CA 0.463 45.569 45.100 0.009 0.000 0.775 150 G HN 0.253 nan 8.290 nan 0.000 0.543 151 L N -0.292 120.951 121.223 0.034 0.000 2.046 151 L HA -0.029 4.313 4.340 0.004 0.000 0.208 151 L C 2.945 179.906 176.870 0.151 0.000 1.077 151 L CA 1.282 56.158 54.840 0.060 0.000 0.747 151 L CB -0.411 41.761 42.059 0.188 0.000 0.896 151 L HN 0.210 nan 8.230 nan 0.000 0.432 152 R N 0.680 121.274 120.500 0.157 0.000 2.091 152 R HA -0.182 4.161 4.340 0.004 0.000 0.238 152 R C 2.305 178.679 176.300 0.124 0.000 1.136 152 R CA 1.534 57.737 56.100 0.171 0.000 0.959 152 R CB 0.035 30.409 30.300 0.123 0.000 0.856 152 R HN 0.269 nan 8.270 nan 0.000 0.437 153 K N 0.134 120.569 120.400 0.059 0.000 2.062 153 K HA -0.144 4.179 4.320 0.004 0.000 0.205 153 K C 2.093 178.685 176.600 -0.013 0.000 1.051 153 K CA 1.308 57.611 56.287 0.027 0.000 0.941 153 K CB -0.095 32.410 32.500 0.008 0.000 0.719 153 K HN 0.112 nan 8.250 nan 0.000 0.440 154 K N 0.756 121.101 120.400 -0.091 0.000 2.063 154 K HA -0.147 4.175 4.320 0.004 0.000 0.208 154 K C 1.608 178.049 176.600 -0.264 0.000 1.048 154 K CA 1.534 57.678 56.287 -0.239 0.000 0.928 154 K CB -0.106 32.135 32.500 -0.432 0.000 0.713 154 K HN 0.057 nan 8.250 nan 0.000 0.442 155 F N 0.083 120.043 119.950 0.017 0.000 2.780 155 F HA 0.145 4.676 4.527 0.006 0.000 0.299 155 F C 1.367 177.177 175.800 0.017 0.000 1.146 155 F CA 0.535 58.545 58.000 0.017 0.000 1.428 155 F CB 0.433 39.444 39.000 0.018 0.000 1.115 155 F HN 0.351 nan 8.300 nan 0.000 0.583 156 G N 0.919 109.805 108.800 0.143 0.000 2.198 156 G HA2 -0.181 3.782 3.960 0.004 0.000 0.260 156 G HA3 -0.181 3.782 3.960 0.004 0.000 0.260 156 G C 0.338 175.301 174.900 0.105 0.000 1.025 156 G CA -0.051 45.108 45.100 0.097 0.000 0.769 156 G HN 0.635 nan 8.290 nan 0.000 0.507 157 A N 0.000 122.899 122.820 0.131 0.000 2.254 157 A HA 0.000 4.323 4.320 0.004 0.000 0.244 157 A CA 0.000 52.098 52.037 0.102 0.000 0.836 157 A CB 0.000 19.066 19.000 0.111 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486