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 3cme_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 D N 3.417 123.824 120.400 0.011 0.000 2.438 2 D HA 0.308 4.948 4.640 -0.000 0.000 0.257 2 D C 0.747 177.070 176.300 0.038 0.000 1.148 2 D CA -0.673 53.338 54.000 0.019 0.000 0.902 2 D CB 0.732 41.540 40.800 0.012 0.000 1.062 2 D HN 0.654 nan 8.370 nan 0.000 0.518 3 L N 2.314 123.578 121.223 0.068 0.000 2.660 3 L HA 0.019 4.359 4.340 -0.000 0.000 0.238 3 L C 2.167 179.131 176.870 0.156 0.000 1.161 3 L CA -0.064 54.860 54.840 0.139 0.000 0.937 3 L CB -0.426 41.785 42.059 0.252 0.000 1.122 3 L HN 0.232 nan 8.230 nan 0.000 0.435 4 S N 0.260 116.001 115.700 0.069 0.000 2.382 4 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 4 S C 2.236 176.867 174.600 0.052 0.000 1.027 4 S CA 0.877 59.099 58.200 0.035 0.000 0.991 4 S CB -0.235 62.970 63.200 0.009 0.000 0.823 4 S HN 0.434 nan 8.310 nan 0.000 0.469 5 A N 1.542 124.396 122.820 0.057 0.000 1.933 5 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 5 A C 2.311 179.947 177.584 0.087 0.000 1.175 5 A CA 1.643 53.712 52.037 0.053 0.000 0.628 5 A CB -0.843 18.180 19.000 0.037 0.000 0.814 5 A HN 0.468 nan 8.150 nan 0.000 0.444 6 Q N 0.268 120.148 119.800 0.133 0.000 2.030 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 6 Q C 2.090 178.293 176.000 0.340 0.000 0.986 6 Q CA 1.716 57.637 55.803 0.198 0.000 0.843 6 Q CB -0.263 28.592 28.738 0.195 0.000 0.904 6 Q HN 0.447 nan 8.270 nan 0.000 0.420 7 K N 0.325 120.921 120.400 0.328 0.000 2.034 7 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 7 K C 2.023 178.667 176.600 0.073 0.000 1.051 7 K CA 1.633 57.965 56.287 0.076 0.000 0.931 7 K CB -0.498 31.900 32.500 -0.170 0.000 0.715 7 K HN 0.238 nan 8.250 nan 0.000 0.446 8 R N 0.865 121.398 120.500 0.055 0.000 2.096 8 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 8 R C 2.490 178.824 176.300 0.057 0.000 1.139 8 R CA 1.445 57.569 56.100 0.040 0.000 0.952 8 R CB -0.300 30.018 30.300 0.030 0.000 0.854 8 R HN 0.118 nan 8.270 nan 0.000 0.436 9 L N 0.099 121.368 121.223 0.076 0.000 2.056 9 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 9 L C 2.770 179.692 176.870 0.087 0.000 1.078 9 L CA 1.206 56.087 54.840 0.068 0.000 0.749 9 L CB -0.549 41.546 42.059 0.060 0.000 0.901 9 L HN 0.315 nan 8.230 nan 0.000 0.433 10 A N 0.131 123.037 122.820 0.144 0.000 1.940 10 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 10 A C 2.488 180.146 177.584 0.124 0.000 1.176 10 A CA 1.805 53.950 52.037 0.180 0.000 0.631 10 A CB -0.644 18.587 19.000 0.385 0.000 0.814 10 A HN 0.407 nan 8.150 nan 0.000 0.446 11 A N -0.571 122.301 122.820 0.086 0.000 2.014 11 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 11 A C 1.862 179.473 177.584 0.045 0.000 1.163 11 A CA 1.824 53.893 52.037 0.053 0.000 0.652 11 A CB -0.383 18.633 19.000 0.025 0.000 0.808 11 A HN 0.503 nan 8.150 nan 0.000 0.449 12 D N -0.499 119.928 120.400 0.045 0.000 2.137 12 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 12 D C 1.917 178.239 176.300 0.036 0.000 0.970 12 D CA 1.485 55.506 54.000 0.034 0.000 0.837 12 D CB -0.176 40.642 40.800 0.031 0.000 0.981 12 D HN 0.148 nan 8.370 nan 0.000 0.475 13 V N 0.287 120.228 119.914 0.044 0.000 2.379 13 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 13 V C 2.275 178.396 176.094 0.044 0.000 1.044 13 V CA 1.143 63.468 62.300 0.041 0.000 1.036 13 V CB -0.318 31.531 31.823 0.044 0.000 0.664 13 V HN 0.237 nan 8.190 nan 0.000 0.453 14 L N 0.220 121.478 121.223 0.057 0.000 2.552 14 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 14 L C 1.124 178.020 176.870 0.043 0.000 1.146 14 L CA 1.144 56.018 54.840 0.058 0.000 0.858 14 L CB -0.618 41.488 42.059 0.079 0.000 0.969 14 L HN 0.556 nan 8.230 nan 0.000 0.451 15 D N 0.274 120.696 120.400 0.037 0.000 2.737 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.238 15 D C -0.960 175.356 176.300 0.026 0.000 1.157 15 D CA 0.340 54.356 54.000 0.028 0.000 0.694 15 D CB -0.581 40.232 40.800 0.023 0.000 1.021 15 D HN -0.004 nan 8.370 nan 0.000 0.420 16 V N -0.596 119.335 119.914 0.028 0.000 3.147 16 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 16 V C 1.266 177.371 176.094 0.018 0.000 1.209 16 V CA -0.779 61.535 62.300 0.024 0.000 1.023 16 V CB 2.000 33.842 31.823 0.031 0.000 1.059 16 V HN 0.325 nan 8.190 nan 0.000 0.435 17 G N 0.543 109.350 108.800 0.012 0.000 2.432 17 G HA2 0.236 4.196 3.960 -0.000 0.000 0.239 17 G HA3 0.236 4.196 3.960 -0.000 0.000 0.239 17 G C 0.601 175.499 174.900 -0.002 0.000 1.291 17 G CA -0.091 45.011 45.100 0.005 0.000 0.863 17 G HN 0.866 nan 8.290 nan 0.000 0.560 18 K N 1.335 121.728 120.400 -0.012 0.000 2.089 18 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 18 K C 1.813 178.385 176.600 -0.048 0.000 1.048 18 K CA 1.572 57.838 56.287 -0.035 0.000 0.926 18 K CB -0.028 32.446 32.500 -0.043 0.000 0.714 18 K HN 0.447 nan 8.250 nan 0.000 0.448 19 N N 0.824 119.505 118.700 -0.032 0.000 2.666 19 N HA -0.112 4.628 4.740 -0.000 0.000 0.194 19 N C 0.915 176.418 175.510 -0.011 0.000 1.220 19 N CA 0.857 53.891 53.050 -0.028 0.000 0.928 19 N CB 0.134 38.611 38.487 -0.017 0.000 0.997 19 N HN 0.286 nan 8.380 nan 0.000 0.447 20 R N -0.469 120.029 120.500 -0.003 0.000 2.435 20 R HA 0.107 4.447 4.340 -0.000 0.000 0.221 20 R C 0.579 176.911 176.300 0.054 0.000 0.885 20 R CA -0.116 55.999 56.100 0.025 0.000 1.018 20 R CB 0.569 30.883 30.300 0.024 0.000 1.259 20 R HN 0.014 nan 8.270 nan 0.000 0.597 21 V N 0.424 120.352 119.914 0.024 0.000 2.673 21 V HA 0.097 4.217 4.120 -0.000 0.000 0.303 21 V C -0.935 175.197 176.094 0.063 0.000 1.046 21 V CA -0.184 62.152 62.300 0.061 0.000 1.126 21 V CB 0.708 32.538 31.823 0.012 0.000 0.934 21 V HN 0.327 nan 8.190 nan 0.000 0.487 22 W N 7.114 128.420 121.300 0.009 0.000 2.656 22 W HA 0.706 5.366 4.660 0.000 0.000 0.327 22 W C -1.637 175.069 176.519 0.313 0.000 1.041 22 W CA -1.193 56.181 57.345 0.048 0.000 1.229 22 W CB 1.765 31.258 29.460 0.054 0.000 1.397 22 W HN 0.522 nan 8.180 nan 0.000 0.479 23 F N 5.739 125.268 119.950 -0.701 0.000 2.426 23 F HA 0.205 4.732 4.527 -0.000 0.000 0.348 23 F C 0.586 175.587 175.800 -1.331 0.000 1.124 23 F CA -1.793 55.768 58.000 -0.731 0.000 1.008 23 F CB 0.855 39.623 39.000 -0.387 0.000 1.139 23 F HN 0.329 nan 8.300 nan 0.000 0.452 24 N N 5.688 123.765 118.700 -1.039 0.000 2.434 24 N HA 0.022 4.762 4.740 -0.000 0.000 0.268 24 N C -1.811 173.482 175.510 -0.361 0.000 1.256 24 N CA -1.051 51.521 53.050 -0.796 0.000 0.914 24 N CB 1.175 39.571 38.487 -0.151 0.000 1.088 24 N HN 0.201 nan 8.380 nan 0.000 0.478 25 P HA -0.095 nan 4.420 nan 0.000 0.223 25 P C 0.039 177.300 177.300 -0.065 0.000 1.144 25 P CA 1.276 64.302 63.100 -0.122 0.000 0.783 25 P CB 0.280 31.946 31.700 -0.057 0.000 0.771 26 E N -1.161 119.012 120.200 -0.045 0.000 2.479 26 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 26 E C 0.970 177.548 176.600 -0.036 0.000 1.049 26 E CA 0.067 56.455 56.400 -0.021 0.000 0.870 26 E CB 0.103 29.810 29.700 0.011 0.000 0.944 26 E HN 0.232 nan 8.360 nan 0.000 0.492 27 R N 0.830 121.289 120.500 -0.070 0.000 2.767 27 R HA 0.178 4.518 4.340 -0.000 0.000 0.377 27 R C 0.996 177.231 176.300 -0.109 0.000 1.151 27 R CA -0.055 55.997 56.100 -0.081 0.000 1.046 27 R CB 0.397 30.646 30.300 -0.086 0.000 1.404 27 R HN 0.177 nan 8.270 nan 0.000 0.580 28 Q N 0.034 119.782 119.800 -0.086 0.000 2.020 28 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 28 Q C 2.058 178.014 176.000 -0.073 0.000 0.982 28 Q CA 1.884 57.640 55.803 -0.078 0.000 0.838 28 Q CB -0.122 28.589 28.738 -0.046 0.000 0.899 28 Q HN 0.461 nan 8.270 nan 0.000 0.423 29 G N 1.665 110.431 108.800 -0.055 0.000 2.440 29 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 29 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 29 G C 1.041 175.905 174.900 -0.060 0.000 1.154 29 G CA 1.182 46.254 45.100 -0.047 0.000 0.767 29 G HN 0.271 nan 8.290 nan 0.000 0.552 30 D N 0.664 121.021 120.400 -0.072 0.000 2.097 30 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 30 D C 2.599 178.830 176.300 -0.115 0.000 0.989 30 D CA 0.728 54.679 54.000 -0.081 0.000 0.827 30 D CB -0.114 40.639 40.800 -0.079 0.000 0.966 30 D HN 0.371 nan 8.370 nan 0.000 0.456 31 I N 1.388 121.856 120.570 -0.170 0.000 2.394 31 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 31 I C 2.522 178.542 176.117 -0.161 0.000 1.136 31 I CA 0.572 61.721 61.300 -0.251 0.000 1.425 31 I CB -0.269 37.454 38.000 -0.461 0.000 1.079 31 I HN -0.110 nan 8.210 nan 0.000 0.425 32 A N 0.429 123.186 122.820 -0.106 0.000 2.070 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 32 A C 1.733 179.288 177.584 -0.048 0.000 1.159 32 A CA 1.691 53.693 52.037 -0.059 0.000 0.656 32 A CB -0.391 18.584 19.000 -0.041 0.000 0.800 32 A HN 0.387 nan 8.150 nan 0.000 0.453 33 D N -0.113 120.254 120.400 -0.056 0.000 2.350 33 D HA 0.225 4.865 4.640 -0.000 0.000 0.213 33 D C 0.762 177.036 176.300 -0.044 0.000 1.031 33 D CA 0.693 54.668 54.000 -0.042 0.000 0.861 33 D CB -0.100 40.677 40.800 -0.039 0.000 0.926 33 D HN 0.376 nan 8.370 nan 0.000 0.520 34 A N 1.547 124.329 122.820 -0.063 0.000 2.473 34 A HA 0.113 4.433 4.320 -0.000 0.000 0.282 34 A C 1.154 178.716 177.584 -0.037 0.000 1.163 34 A CA -0.067 51.934 52.037 -0.060 0.000 0.827 34 A CB -0.064 18.878 19.000 -0.096 0.000 1.098 34 A HN -0.033 nan 8.150 nan 0.000 0.515 35 I N 1.964 122.519 120.570 -0.025 0.000 2.681 35 I HA -0.006 4.164 4.170 -0.000 0.000 0.247 35 I C 1.920 178.032 176.117 -0.007 0.000 1.091 35 I CA 1.832 63.124 61.300 -0.013 0.000 1.442 35 I CB -1.339 36.655 38.000 -0.011 0.000 1.219 35 I HN 0.702 nan 8.210 nan 0.000 0.451 36 T N -1.003 113.546 114.554 -0.008 0.000 2.788 36 T HA 0.234 4.584 4.350 -0.000 0.000 0.280 36 T C 1.247 175.946 174.700 -0.002 0.000 0.984 36 T CA -0.314 61.784 62.100 -0.003 0.000 0.972 36 T CB 1.471 70.337 68.868 -0.004 0.000 1.039 36 T HN 0.055 nan 8.240 nan 0.000 0.530 37 R N -0.162 120.340 120.500 0.004 0.000 2.090 37 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 37 R C 2.487 178.789 176.300 0.003 0.000 1.110 37 R CA 1.128 57.233 56.100 0.008 0.000 0.973 37 R CB -0.360 29.947 30.300 0.012 0.000 0.869 37 R HN 0.744 nan 8.270 nan 0.000 0.440 38 E N 0.975 121.175 120.200 0.001 0.000 2.085 38 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 38 E C 1.134 177.729 176.600 -0.008 0.000 0.994 38 E CA 1.656 58.055 56.400 -0.001 0.000 0.801 38 E CB -0.155 29.544 29.700 -0.002 0.000 0.743 38 E HN 0.177 nan 8.360 nan 0.000 0.453 39 D N -0.925 119.467 120.400 -0.013 0.000 2.123 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 39 D C 1.901 178.180 176.300 -0.035 0.000 0.992 39 D CA 1.395 55.380 54.000 -0.025 0.000 0.833 39 D CB -0.140 40.642 40.800 -0.029 0.000 0.954 39 D HN 0.109 nan 8.370 nan 0.000 0.455 40 V N 0.417 120.315 119.914 -0.027 0.000 2.307 40 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 40 V C 2.340 178.425 176.094 -0.014 0.000 1.045 40 V CA 1.579 63.861 62.300 -0.030 0.000 1.024 40 V CB -0.466 31.357 31.823 0.000 0.000 0.651 40 V HN 0.083 nan 8.190 nan 0.000 0.449 41 R N 0.094 120.594 120.500 0.000 0.000 2.097 41 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 41 R C 2.389 178.691 176.300 0.003 0.000 1.135 41 R CA 2.251 58.356 56.100 0.009 0.000 0.934 41 R CB -0.508 29.798 30.300 0.009 0.000 0.846 41 R HN 0.630 nan 8.270 nan 0.000 0.431 42 E N 0.725 120.922 120.200 -0.005 0.000 2.026 42 E HA -0.250 4.100 4.350 -0.000 0.000 0.206 42 E C 1.939 178.533 176.600 -0.011 0.000 1.028 42 E CA 1.676 58.071 56.400 -0.008 0.000 0.845 42 E CB -0.195 29.496 29.700 -0.015 0.000 0.772 42 E HN 0.247 nan 8.360 nan 0.000 0.462 43 L N 0.312 121.518 121.223 -0.029 0.000 2.197 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 43 L C 2.396 179.259 176.870 -0.010 0.000 1.095 43 L CA 0.633 55.449 54.840 -0.041 0.000 0.764 43 L CB -0.290 41.709 42.059 -0.100 0.000 0.897 43 L HN 0.178 nan 8.230 nan 0.000 0.436 44 V N -0.631 119.287 119.914 0.008 0.000 2.346 44 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 44 V C 2.009 178.128 176.094 0.042 0.000 1.037 44 V CA 1.723 64.048 62.300 0.043 0.000 1.029 44 V CB -0.380 31.472 31.823 0.048 0.000 0.663 44 V HN 0.427 nan 8.190 nan 0.000 0.454 45 D N 0.106 120.521 120.400 0.026 0.000 2.218 45 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 45 D C 1.962 178.277 176.300 0.024 0.000 0.976 45 D CA 1.052 55.065 54.000 0.023 0.000 0.853 45 D CB -0.110 40.698 40.800 0.014 0.000 0.939 45 D HN 0.570 nan 8.370 nan 0.000 0.481 46 E N -0.204 120.009 120.200 0.022 0.000 2.482 46 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 46 E C 1.233 177.861 176.600 0.046 0.000 1.047 46 E CA 0.312 56.727 56.400 0.025 0.000 0.869 46 E CB 0.170 29.877 29.700 0.012 0.000 0.836 46 E HN 0.261 nan 8.360 nan 0.000 0.520 47 G N 0.897 109.735 108.800 0.063 0.000 2.153 47 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.252 47 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.252 47 G C 0.937 175.947 174.900 0.184 0.000 0.994 47 G CA 0.409 45.571 45.100 0.103 0.000 0.698 47 G HN 0.434 nan 8.290 nan 0.000 0.521 48 A N -0.907 121.994 122.820 0.135 0.000 1.970 48 A HA 0.593 4.913 4.320 -0.000 0.000 0.216 48 A C 1.123 178.804 177.584 0.162 0.000 1.170 48 A CA 1.192 53.303 52.037 0.123 0.000 0.645 48 A CB 0.139 19.128 19.000 -0.018 0.000 0.816 48 A HN 0.778 nan 8.150 nan 0.000 0.447 49 I N -0.084 120.585 120.570 0.165 0.000 2.433 49 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 49 I C -0.460 175.852 176.117 0.326 0.000 1.001 49 I CA -0.376 61.077 61.300 0.254 0.000 1.119 49 I CB 1.803 39.861 38.000 0.096 0.000 1.289 49 I HN 0.320 nan 8.210 nan 0.000 0.438 50 Q N 3.706 123.778 119.800 0.453 0.000 2.857 50 Q HA 0.827 5.167 4.340 -0.000 0.000 0.319 50 Q C -1.333 174.816 176.000 0.248 0.000 0.963 50 Q CA -1.106 54.869 55.803 0.286 0.000 0.770 50 Q CB 2.587 31.442 28.738 0.196 0.000 1.492 50 Q HN 0.715 nan 8.270 nan 0.000 0.493 51 A N 1.134 124.032 122.820 0.131 0.000 2.332 51 A HA 0.581 4.901 4.320 -0.000 0.000 0.300 51 A C -1.072 176.538 177.584 0.043 0.000 1.153 51 A CA -0.581 51.514 52.037 0.096 0.000 0.764 51 A CB 0.800 19.841 19.000 0.069 0.000 1.174 51 A HN 0.479 nan 8.150 nan 0.000 0.467 52 K N 1.428 121.856 120.400 0.047 0.000 2.336 52 K HA 0.199 4.519 4.320 -0.000 0.000 0.262 52 K C -0.156 176.444 176.600 0.000 0.000 0.992 52 K CA 0.341 56.629 56.287 0.002 0.000 0.927 52 K CB 0.385 32.897 32.500 0.020 0.000 0.956 52 K HN 0.716 nan 8.250 nan 0.000 0.495 53 D N 1.545 121.936 120.400 -0.014 0.000 2.312 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 53 D C -0.224 176.074 176.300 -0.004 0.000 1.086 53 D CA -0.267 53.728 54.000 -0.009 0.000 0.948 53 D CB 0.984 41.774 40.800 -0.017 0.000 1.162 53 D HN 0.383 nan 8.370 nan 0.000 0.446 54 K N 0.132 120.531 120.400 -0.001 0.000 2.118 54 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 54 K C 0.052 176.651 176.600 -0.002 0.000 1.000 54 K CA -0.823 55.464 56.287 0.000 0.000 0.929 54 K CB 1.794 34.295 32.500 0.002 0.000 1.021 54 K HN 0.155 nan 8.250 nan 0.000 0.463 55 K N 0.521 120.920 120.400 -0.001 0.000 2.126 55 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 55 K C -0.599 176.000 176.600 -0.001 0.000 1.007 55 K CA -0.552 55.734 56.287 -0.002 0.000 0.928 55 K CB 0.993 33.492 32.500 -0.001 0.000 1.013 55 K HN 0.880 nan 8.250 nan 0.000 0.473 56 G N 2.670 111.469 108.800 -0.002 0.000 2.760 56 G HA2 0.173 4.133 3.960 -0.000 0.000 0.285 56 G HA3 0.173 4.133 3.960 -0.000 0.000 0.285 56 G C -1.289 173.611 174.900 -0.001 0.000 1.496 56 G CA -0.746 44.354 45.100 -0.001 0.000 1.026 56 G HN 0.639 nan 8.290 nan 0.000 0.536 57 N N 1.054 119.754 118.700 0.000 0.000 2.357 57 N HA 0.108 4.848 4.740 -0.000 0.000 0.257 57 N C 0.623 176.133 175.510 0.001 0.000 1.250 57 N CA 0.403 53.454 53.050 0.001 0.000 0.862 57 N CB 0.786 39.274 38.487 0.002 0.000 1.066 57 N HN 0.338 nan 8.380 nan 0.000 0.468 58 S N 2.145 117.846 115.700 0.000 0.000 2.510 58 S HA 0.110 4.580 4.470 -0.000 0.000 0.279 58 S C 1.259 175.860 174.600 0.001 0.000 1.284 58 S CA -0.347 57.853 58.200 0.000 0.000 1.059 58 S CB 0.720 63.920 63.200 -0.000 0.000 0.901 58 S HN 0.411 nan 8.310 nan 0.000 0.491 59 R N 2.173 122.674 120.500 0.001 0.000 2.359 59 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 59 R C 2.118 178.420 176.300 0.003 0.000 0.913 59 R CA 0.079 56.181 56.100 0.003 0.000 1.075 59 R CB -0.153 30.148 30.300 0.003 0.000 1.087 59 R HN 0.798 nan 8.270 nan 0.000 0.515 60 G N 1.813 110.614 108.800 0.002 0.000 2.545 60 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 60 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 60 G C 1.332 176.234 174.900 0.003 0.000 1.218 60 G CA 0.487 45.588 45.100 0.001 0.000 0.787 60 G HN 0.283 nan 8.290 nan 0.000 0.571 61 R N 0.780 121.282 120.500 0.004 0.000 2.193 61 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 61 R C 2.836 179.141 176.300 0.008 0.000 1.110 61 R CA 0.856 56.959 56.100 0.006 0.000 0.988 61 R CB -0.297 30.007 30.300 0.006 0.000 0.871 61 R HN 0.378 nan 8.270 nan 0.000 0.458 62 A N 1.550 124.374 122.820 0.007 0.000 1.872 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 62 A C 2.028 179.618 177.584 0.010 0.000 1.187 62 A CA 0.890 52.932 52.037 0.009 0.000 0.614 62 A CB -0.231 18.773 19.000 0.007 0.000 0.826 62 A HN 0.174 nan 8.150 nan 0.000 0.442 63 R N -0.195 120.310 120.500 0.008 0.000 2.120 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 63 R C 1.980 178.285 176.300 0.009 0.000 1.123 63 R CA 1.369 57.473 56.100 0.008 0.000 0.975 63 R CB -0.341 29.962 30.300 0.004 0.000 0.866 63 R HN 0.664 nan 8.270 nan 0.000 0.446 64 E N 0.496 120.701 120.200 0.009 0.000 2.077 64 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 64 E C 2.133 178.746 176.600 0.021 0.000 0.989 64 E CA 0.785 57.192 56.400 0.011 0.000 0.800 64 E CB -0.024 29.682 29.700 0.010 0.000 0.746 64 E HN 0.220 nan 8.360 nan 0.000 0.452 65 R N 0.912 121.425 120.500 0.023 0.000 2.073 65 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 65 R C 2.257 178.578 176.300 0.034 0.000 1.134 65 R CA 1.619 57.738 56.100 0.031 0.000 0.952 65 R CB -0.008 30.307 30.300 0.025 0.000 0.850 65 R HN 0.164 nan 8.270 nan 0.000 0.433 66 Q N -0.036 119.779 119.800 0.025 0.000 2.181 66 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 66 Q C 1.944 177.962 176.000 0.030 0.000 0.980 66 Q CA 1.753 57.571 55.803 0.024 0.000 0.862 66 Q CB 0.083 28.831 28.738 0.017 0.000 0.905 66 Q HN 0.319 nan 8.270 nan 0.000 0.429 67 K N 0.069 120.486 120.400 0.029 0.000 2.062 67 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 67 K C 1.981 178.617 176.600 0.061 0.000 1.051 67 K CA 0.671 56.977 56.287 0.031 0.000 0.941 67 K CB 0.141 32.647 32.500 0.010 0.000 0.719 67 K HN -0.017 nan 8.250 nan 0.000 0.440 68 K N 1.064 121.508 120.400 0.074 0.000 2.026 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 68 K C 2.126 178.798 176.600 0.119 0.000 1.048 68 K CA 1.442 57.808 56.287 0.131 0.000 0.929 68 K CB -0.262 32.319 32.500 0.137 0.000 0.713 68 K HN 0.147 nan 8.250 nan 0.000 0.439 69 R N 0.383 120.930 120.500 0.078 0.000 2.090 69 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 69 R C 2.403 178.714 176.300 0.018 0.000 1.110 69 R CA 1.030 57.160 56.100 0.049 0.000 0.973 69 R CB -0.373 29.951 30.300 0.040 0.000 0.869 69 R HN 0.186 nan 8.270 nan 0.000 0.440 70 A N 0.523 123.362 122.820 0.031 0.000 1.908 70 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 70 A C 1.824 179.416 177.584 0.013 0.000 1.181 70 A CA 1.168 53.217 52.037 0.021 0.000 0.627 70 A CB -0.674 18.347 19.000 0.034 0.000 0.818 70 A HN 0.460 nan 8.150 nan 0.000 0.445 71 Y N 0.329 120.555 120.300 -0.123 0.000 2.632 71 Y HA 0.255 4.805 4.550 -0.000 0.000 0.301 71 Y C 1.558 177.253 175.900 -0.342 0.000 1.172 71 Y CA 0.492 58.462 58.100 -0.217 0.000 1.328 71 Y CB -0.407 37.904 38.460 -0.249 0.000 1.016 71 Y HN 0.504 nan 8.280 nan 0.000 0.529 72 G N -0.675 107.977 108.800 -0.246 0.000 2.175 72 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 72 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 72 G C 0.048 174.899 174.900 -0.081 0.000 0.982 72 G CA 0.268 45.231 45.100 -0.228 0.000 0.641 72 G HN 0.467 nan 8.290 nan 0.000 0.527 73 H N -0.520 118.578 119.070 0.047 0.000 2.517 73 H HA 0.621 5.177 4.556 -0.000 0.000 0.346 73 H C 1.215 176.569 175.328 0.044 0.000 1.222 73 H CA 0.114 56.197 56.048 0.059 0.000 1.314 73 H CB 0.538 30.371 29.762 0.118 0.000 1.609 73 H HN 0.334 nan 8.280 nan 0.000 0.571 74 Q N -0.274 119.633 119.800 0.179 0.000 2.478 74 Q HA -0.178 4.162 4.340 -0.000 0.000 0.286 74 Q C -0.554 175.486 176.000 0.067 0.000 1.299 74 Q CA 0.702 56.562 55.803 0.095 0.000 0.826 74 Q CB -0.801 27.992 28.738 0.090 0.000 1.199 74 Q HN 0.553 nan 8.270 nan 0.000 0.451 75 K N -0.974 119.463 120.400 0.063 0.000 3.054 75 K HA 0.235 4.555 4.320 -0.000 0.000 0.203 75 K C 0.156 176.775 176.600 0.031 0.000 1.126 75 K CA 0.242 56.553 56.287 0.041 0.000 1.023 75 K CB 1.164 33.685 32.500 0.035 0.000 0.722 75 K HN 0.224 nan 8.250 nan 0.000 0.441 76 G N 0.744 109.562 108.800 0.029 0.000 2.420 76 G HA2 0.508 4.468 3.960 -0.000 0.000 0.284 76 G HA3 0.508 4.468 3.960 -0.000 0.000 0.284 76 G C 0.440 175.349 174.900 0.014 0.000 1.177 76 G CA -0.289 44.823 45.100 0.020 0.000 0.841 76 G HN 0.268 nan 8.290 nan 0.000 0.527 77 A N 0.445 123.272 122.820 0.011 0.000 0.000 77 A HA 0.528 4.848 4.320 -0.000 0.000 0.000 77 A C 1.123 178.711 177.584 0.008 0.000 0.000 77 A CA 1.220 53.262 52.037 0.008 0.000 0.000 77 A CB -0.234 18.770 19.000 0.006 0.000 0.000 77 A HN 2.258 nan 8.150 nan 0.000 0.000 78 G N -3.275 nan 108.800 nan 0.000 0.000 78 G HA2 0.451 4.411 3.960 -0.000 0.000 0.000 78 G HA3 0.451 4.411 3.960 -0.000 0.000 0.000 78 G C 0.084 174.990 174.900 0.010 0.000 0.000 78 G CA 0.390 45.494 45.100 0.008 0.000 0.000 78 G HN 0.942 nan 8.290 nan 0.000 0.000 79 S N -0.598 115.110 115.700 0.013 0.000 2.535 79 S HA 0.182 4.652 4.470 -0.000 0.000 0.214 79 S C 1.026 175.634 174.600 0.013 0.000 0.980 79 S CA -0.060 58.148 58.200 0.015 0.000 0.907 79 S CB -0.002 63.210 63.200 0.020 0.000 0.790 79 S HN 0.410 nan 8.310 nan 0.000 0.510 80 R N 1.119 121.626 120.500 0.012 0.000 2.308 80 R HA 0.340 4.680 4.340 -0.000 0.000 0.305 80 R C 0.607 176.912 176.300 0.008 0.000 1.053 80 R CA -0.139 55.967 56.100 0.010 0.000 0.957 80 R CB 0.646 30.951 30.300 0.009 0.000 1.022 80 R HN -0.102 nan 8.270 nan 0.000 0.461 81 K N 0.839 121.244 120.400 0.008 0.000 2.424 81 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 81 K C 0.532 177.135 176.600 0.006 0.000 1.190 81 K CA 0.406 56.697 56.287 0.006 0.000 0.935 81 K CB 0.813 33.317 32.500 0.007 0.000 1.087 81 K HN 0.687 nan 8.250 nan 0.000 0.524 82 G N 0.660 109.464 108.800 0.006 0.000 2.477 82 G HA2 0.303 4.263 3.960 -0.000 0.000 0.304 82 G HA3 0.303 4.263 3.960 -0.000 0.000 0.304 82 G C -0.715 174.188 174.900 0.005 0.000 1.175 82 G CA -0.378 44.725 45.100 0.005 0.000 0.907 82 G HN 0.042 nan 8.290 nan 0.000 0.509 83 K N -0.315 120.087 120.400 0.004 0.000 2.234 83 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 83 K C 1.549 178.151 176.600 0.004 0.000 1.011 83 K CA 0.708 56.996 56.287 0.003 0.000 0.889 83 K CB 0.504 33.005 32.500 0.002 0.000 1.011 83 K HN 0.390 nan 8.250 nan 0.000 0.505 84 A N 1.655 124.477 122.820 0.004 0.000 1.841 84 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 84 A C 2.054 179.642 177.584 0.007 0.000 1.199 84 A CA 2.135 54.175 52.037 0.005 0.000 0.621 84 A CB -1.598 17.405 19.000 0.004 0.000 0.835 84 A HN 0.846 nan 8.150 nan 0.000 0.445 85 G N -1.091 107.712 108.800 0.006 0.000 2.527 85 G HA2 0.069 4.029 3.960 -0.000 0.000 0.219 85 G HA3 0.069 4.029 3.960 -0.000 0.000 0.219 85 G C 1.429 176.334 174.900 0.008 0.000 1.117 85 G CA 1.391 46.495 45.100 0.007 0.000 0.759 85 G HN 0.820 nan 8.290 nan 0.000 0.556 86 A N 0.803 123.627 122.820 0.007 0.000 1.903 86 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 86 A C 2.412 180.001 177.584 0.009 0.000 1.185 86 A CA 1.015 53.057 52.037 0.007 0.000 0.628 86 A CB -0.224 18.780 19.000 0.006 0.000 0.830 86 A HN 0.323 nan 8.150 nan 0.000 0.446 87 R N -0.878 119.627 120.500 0.009 0.000 2.096 87 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 87 R C 0.923 177.229 176.300 0.011 0.000 1.127 87 R CA 1.434 57.540 56.100 0.009 0.000 0.968 87 R CB -0.075 30.230 30.300 0.009 0.000 0.861 87 R HN 0.664 nan 8.270 nan 0.000 0.440 88 Q N 0.657 120.464 119.800 0.013 0.000 2.263 88 Q HA 0.132 4.472 4.340 -0.000 0.000 0.266 88 Q C -1.517 174.495 176.000 0.020 0.000 1.002 88 Q CA -0.637 55.176 55.803 0.016 0.000 0.790 88 Q CB 1.417 30.165 28.738 0.016 0.000 1.272 88 Q HN -0.056 nan 8.270 nan 0.000 0.435 89 N N 1.884 120.599 118.700 0.024 0.000 2.452 89 N HA -0.029 4.711 4.740 -0.000 0.000 0.266 89 N C 0.693 176.228 175.510 0.042 0.000 1.209 89 N CA 0.887 53.955 53.050 0.029 0.000 0.929 89 N CB 1.281 39.786 38.487 0.030 0.000 1.063 89 N HN 0.809 nan 8.380 nan 0.000 0.472 90 S N 4.478 120.201 115.700 0.039 0.000 2.356 90 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 90 S C 1.690 176.346 174.600 0.093 0.000 1.032 90 S CA 0.784 59.017 58.200 0.054 0.000 1.005 90 S CB -0.197 63.019 63.200 0.026 0.000 0.867 90 S HN 0.661 nan 8.310 nan 0.000 0.449 91 K N 1.212 121.656 120.400 0.074 0.000 2.057 91 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 91 K C 2.269 178.974 176.600 0.175 0.000 1.049 91 K CA 1.650 58.006 56.287 0.114 0.000 0.931 91 K CB -0.309 32.229 32.500 0.063 0.000 0.714 91 K HN 0.575 nan 8.250 nan 0.000 0.440 92 E N 0.488 120.753 120.200 0.108 0.000 2.038 92 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 92 E C 1.743 178.398 176.600 0.091 0.000 1.000 92 E CA 1.833 58.285 56.400 0.087 0.000 0.803 92 E CB -0.133 29.598 29.700 0.053 0.000 0.750 92 E HN 0.310 nan 8.360 nan 0.000 0.448 93 D N -0.156 120.300 120.400 0.093 0.000 2.182 93 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 93 D C 1.524 177.891 176.300 0.112 0.000 0.986 93 D CA 1.166 55.215 54.000 0.081 0.000 0.847 93 D CB -0.147 40.700 40.800 0.079 0.000 0.942 93 D HN 0.367 nan 8.370 nan 0.000 0.467 94 W N 1.547 122.842 121.300 -0.009 0.000 2.380 94 W HA -0.146 4.514 4.660 -0.000 0.000 0.317 94 W C 1.669 178.182 176.519 -0.011 0.000 1.196 94 W CA 1.361 58.699 57.345 -0.012 0.000 1.307 94 W CB -0.437 29.014 29.460 -0.016 0.000 1.157 94 W HN 0.010 nan 8.180 nan 0.000 0.483 95 E N 0.557 120.761 120.200 0.007 0.000 2.114 95 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 95 E C 2.345 178.829 176.600 -0.193 0.000 1.008 95 E CA 2.101 58.426 56.400 -0.126 0.000 0.810 95 E CB -0.628 29.102 29.700 0.050 0.000 0.739 95 E HN 0.142 nan 8.360 nan 0.000 0.456 96 S N 0.396 116.030 115.700 -0.110 0.000 2.348 96 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 96 S C 1.968 176.474 174.600 -0.157 0.000 1.033 96 S CA 1.268 59.409 58.200 -0.098 0.000 1.010 96 S CB -0.027 63.146 63.200 -0.045 0.000 0.891 96 S HN 0.153 nan 8.310 nan 0.000 0.442 97 R N 0.055 120.437 120.500 -0.196 0.000 2.092 97 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 97 R C 2.248 178.337 176.300 -0.352 0.000 1.119 97 R CA 1.315 57.281 56.100 -0.222 0.000 0.970 97 R CB -0.371 29.828 30.300 -0.169 0.000 0.864 97 R HN 0.375 nan 8.270 nan 0.000 0.440 98 I N 1.243 121.436 120.570 -0.629 0.000 2.315 98 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 98 I C 2.032 177.924 176.117 -0.374 0.000 1.117 98 I CA 1.485 62.363 61.300 -0.703 0.000 1.404 98 I CB -0.411 36.872 38.000 -1.195 0.000 1.071 98 I HN 0.144 nan 8.210 nan 0.000 0.419 99 R N 0.290 120.623 120.500 -0.278 0.000 2.066 99 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 99 R C 2.315 178.549 176.300 -0.109 0.000 1.131 99 R CA 1.429 57.442 56.100 -0.146 0.000 0.955 99 R CB -0.489 29.750 30.300 -0.100 0.000 0.851 99 R HN 0.339 nan 8.270 nan 0.000 0.432 100 A N 1.271 124.018 122.820 -0.121 0.000 1.917 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 100 A C 2.005 179.540 177.584 -0.081 0.000 1.182 100 A CA 1.471 53.457 52.037 -0.085 0.000 0.633 100 A CB -0.414 18.536 19.000 -0.084 0.000 0.819 100 A HN 0.358 nan 8.150 nan 0.000 0.448 101 Q N -1.426 118.303 119.800 -0.119 0.000 2.311 101 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 101 Q C 2.218 178.173 176.000 -0.075 0.000 0.954 101 Q CA 0.728 56.466 55.803 -0.108 0.000 0.885 101 Q CB 0.039 28.699 28.738 -0.130 0.000 0.963 101 Q HN 0.629 nan 8.270 nan 0.000 0.471 102 R N -0.702 119.757 120.500 -0.069 0.000 2.127 102 R HA 0.017 4.357 4.340 -0.000 0.000 0.217 102 R C 2.144 178.505 176.300 0.101 0.000 1.074 102 R CA 1.236 57.358 56.100 0.037 0.000 0.991 102 R CB 0.113 30.427 30.300 0.024 0.000 0.895 102 R HN 0.130 nan 8.270 nan 0.000 0.450 103 T N 1.282 115.856 114.554 0.034 0.000 2.674 103 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 103 T C 1.604 176.322 174.700 0.030 0.000 1.039 103 T CA 1.487 63.605 62.100 0.030 0.000 1.150 103 T CB -0.149 68.719 68.868 0.000 0.000 0.864 103 T HN 0.050 nan 8.240 nan 0.000 0.427 104 K N 1.484 121.889 120.400 0.009 0.000 2.030 104 K HA -0.141 4.179 4.320 -0.000 0.000 0.222 104 K C 2.058 178.678 176.600 0.033 0.000 1.056 104 K CA 1.726 58.013 56.287 0.001 0.000 0.957 104 K CB -1.085 31.398 32.500 -0.029 0.000 0.727 104 K HN 0.337 nan 8.250 nan 0.000 0.452 105 L N 0.012 121.287 121.223 0.087 0.000 2.042 105 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 105 L C 2.807 179.769 176.870 0.155 0.000 1.076 105 L CA 1.763 56.722 54.840 0.198 0.000 0.749 105 L CB -0.492 41.790 42.059 0.372 0.000 0.893 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 R N 0.408 120.980 120.500 0.121 0.000 2.120 106 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 106 R C 1.994 178.248 176.300 -0.077 0.000 1.123 106 R CA 1.466 57.546 56.100 -0.034 0.000 0.975 106 R CB 0.014 30.324 30.300 0.018 0.000 0.866 106 R HN 0.497 nan 8.270 nan 0.000 0.446 107 E N 0.450 120.632 120.200 -0.029 0.000 2.033 107 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 107 E C 1.936 178.510 176.600 -0.042 0.000 0.979 107 E CA 0.767 57.145 56.400 -0.037 0.000 0.802 107 E CB -0.138 29.550 29.700 -0.020 0.000 0.763 107 E HN 0.311 nan 8.360 nan 0.000 0.449 108 L N 1.074 122.284 121.223 -0.021 0.000 2.661 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.236 108 L C 2.502 179.351 176.870 -0.034 0.000 1.176 108 L CA 0.775 55.606 54.840 -0.015 0.000 0.836 108 L CB -0.325 41.741 42.059 0.012 0.000 0.960 108 L HN 0.116 nan 8.230 nan 0.000 0.455 109 R N -0.477 119.969 120.500 -0.089 0.000 2.140 109 R HA -0.035 4.305 4.340 -0.000 0.000 0.200 109 R C 1.612 177.839 176.300 -0.122 0.000 1.069 109 R CA 0.416 56.430 56.100 -0.143 0.000 1.088 109 R CB 0.261 30.347 30.300 -0.357 0.000 1.012 109 R HN 0.235 nan 8.270 nan 0.000 0.500 110 D N 0.902 121.229 120.400 -0.122 0.000 2.219 110 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 110 D C 1.408 177.671 176.300 -0.061 0.000 0.970 110 D CA 1.066 55.012 54.000 -0.090 0.000 0.851 110 D CB -0.037 40.715 40.800 -0.080 0.000 0.943 110 D HN 0.466 nan 8.370 nan 0.000 0.488 111 E N 0.202 120.370 120.200 -0.054 0.000 2.347 111 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 111 E C 1.359 177.939 176.600 -0.033 0.000 1.008 111 E CA 0.971 57.348 56.400 -0.037 0.000 0.852 111 E CB 0.031 29.712 29.700 -0.031 0.000 0.783 111 E HN 0.264 nan 8.360 nan 0.000 0.505 112 G N -0.356 108.421 108.800 -0.038 0.000 2.299 112 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.237 112 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.237 112 G C 1.146 176.035 174.900 -0.019 0.000 1.027 112 G CA 0.664 45.747 45.100 -0.029 0.000 0.619 112 G HN 0.362 nan 8.290 nan 0.000 0.513 113 T N 1.041 115.585 114.554 -0.016 0.000 2.592 113 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 113 T C 1.286 175.987 174.700 0.002 0.000 1.060 113 T CA 1.522 63.617 62.100 -0.009 0.000 1.167 113 T CB -0.160 68.703 68.868 -0.009 0.000 0.863 113 T HN 0.458 nan 8.240 nan 0.000 0.431 114 L N 1.978 123.209 121.223 0.013 0.000 2.295 114 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 114 L C 0.539 177.436 176.870 0.045 0.000 1.035 114 L CA -0.878 53.987 54.840 0.043 0.000 0.806 114 L CB 1.372 43.486 42.059 0.091 0.000 1.214 114 L HN 0.212 nan 8.230 nan 0.000 0.426 115 S N 0.310 116.041 115.700 0.052 0.000 2.565 115 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 115 S C 1.222 175.879 174.600 0.095 0.000 1.326 115 S CA -0.255 57.973 58.200 0.047 0.000 1.045 115 S CB 1.401 64.624 63.200 0.037 0.000 0.918 115 S HN 0.735 nan 8.310 nan 0.000 0.505 116 S N 2.582 118.326 115.700 0.074 0.000 2.461 116 S HA -0.148 4.322 4.470 -0.000 0.000 0.246 116 S C 1.499 176.201 174.600 0.170 0.000 1.007 116 S CA 1.289 59.572 58.200 0.138 0.000 0.976 116 S CB -0.864 62.373 63.200 0.062 0.000 0.763 116 S HN 0.707 nan 8.310 nan 0.000 0.508 117 S N 1.579 117.343 115.700 0.106 0.000 2.458 117 S HA 0.057 4.527 4.470 -0.000 0.000 0.223 117 S C 1.914 176.562 174.600 0.079 0.000 1.019 117 S CA 0.355 58.602 58.200 0.078 0.000 0.937 117 S CB -0.088 63.143 63.200 0.051 0.000 0.788 117 S HN 0.708 nan 8.310 nan 0.000 0.511 118 Q N -0.376 119.483 119.800 0.099 0.000 2.297 118 Q HA 0.080 4.420 4.340 -0.000 0.000 0.203 118 Q C 1.737 177.808 176.000 0.119 0.000 0.931 118 Q CA 0.596 56.453 55.803 0.091 0.000 0.885 118 Q CB -0.322 28.461 28.738 0.076 0.000 0.991 118 Q HN 0.642 nan 8.270 nan 0.000 0.498 119 Y N 2.208 122.532 120.300 0.040 0.000 2.181 119 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 119 Y C 2.338 178.293 175.900 0.090 0.000 1.146 119 Y CA 1.686 59.816 58.100 0.051 0.000 1.164 119 Y CB -0.056 38.414 38.460 0.017 0.000 0.982 119 Y HN -0.118 nan 8.280 nan 0.000 0.515 120 R N 0.876 121.252 120.500 -0.206 0.000 2.083 120 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 120 R C 2.047 178.291 176.300 -0.093 0.000 1.137 120 R CA 2.153 58.102 56.100 -0.251 0.000 0.951 120 R CB -1.136 29.128 30.300 -0.060 0.000 0.851 120 R HN 0.577 nan 8.270 nan 0.000 0.434 121 D N -0.798 119.600 120.400 -0.002 0.000 2.123 121 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 121 D C 1.801 178.162 176.300 0.101 0.000 0.992 121 D CA 1.487 55.525 54.000 0.063 0.000 0.833 121 D CB 0.020 40.875 40.800 0.093 0.000 0.954 121 D HN 0.257 nan 8.370 nan 0.000 0.455 122 L N -0.749 120.526 121.223 0.087 0.000 2.023 122 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 122 L C 2.230 179.151 176.870 0.084 0.000 1.073 122 L CA 0.998 55.913 54.840 0.124 0.000 0.745 122 L CB -0.723 41.374 42.059 0.063 0.000 0.900 122 L HN 0.212 nan 8.230 nan 0.000 0.435 123 Y N 1.387 121.558 120.300 -0.216 0.000 2.139 123 Y HA -0.370 4.180 4.550 -0.000 0.000 0.282 123 Y C 2.297 178.151 175.900 -0.076 0.000 1.179 123 Y CA 2.091 60.050 58.100 -0.234 0.000 1.161 123 Y CB -0.152 37.971 38.460 -0.562 0.000 0.970 123 Y HN 0.257 nan 8.280 nan 0.000 0.511 124 D N -0.243 120.237 120.400 0.135 0.000 2.144 124 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 124 D C 1.978 178.314 176.300 0.060 0.000 0.978 124 D CA 1.436 55.497 54.000 0.101 0.000 0.833 124 D CB -0.164 40.692 40.800 0.093 0.000 0.961 124 D HN 0.430 nan 8.370 nan 0.000 0.470 125 K N 0.513 120.975 120.400 0.104 0.000 2.155 125 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 125 K C 2.063 178.721 176.600 0.096 0.000 1.052 125 K CA 0.786 57.120 56.287 0.078 0.000 0.948 125 K CB 0.090 32.665 32.500 0.124 0.000 0.728 125 K HN 0.005 nan 8.250 nan 0.000 0.448 126 A N 1.442 124.409 122.820 0.245 0.000 1.873 126 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 126 A C 2.398 180.016 177.584 0.056 0.000 1.186 126 A CA 1.771 53.948 52.037 0.233 0.000 0.616 126 A CB -1.128 17.906 19.000 0.055 0.000 0.823 126 A HN 0.393 nan 8.150 nan 0.000 0.442 127 G N -1.069 107.705 108.800 -0.043 0.000 2.586 127 G HA2 0.152 4.112 3.960 -0.000 0.000 0.215 127 G HA3 0.152 4.112 3.960 -0.000 0.000 0.215 127 G C 1.123 176.107 174.900 0.141 0.000 1.128 127 G CA 1.054 46.175 45.100 0.035 0.000 0.774 127 G HN 0.746 nan 8.290 nan 0.000 0.543 128 G N -0.866 107.979 108.800 0.074 0.000 3.088 128 G HA2 0.385 4.345 3.960 -0.000 0.000 0.217 128 G HA3 0.385 4.345 3.960 -0.000 0.000 0.217 128 G C 1.150 176.064 174.900 0.023 0.000 1.159 128 G CA 0.391 45.505 45.100 0.022 0.000 0.760 128 G HN 1.230 nan 8.290 nan 0.000 0.550 129 G N 0.527 109.398 108.800 0.120 0.000 2.176 129 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 129 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 129 G C 0.869 175.696 174.900 -0.123 0.000 1.024 129 G CA 0.480 45.665 45.100 0.142 0.000 0.755 129 G HN 0.362 nan 8.290 nan 0.000 0.507 130 E N -1.032 118.940 120.200 -0.380 0.000 2.338 130 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 130 E C 0.470 176.391 176.600 -1.132 0.000 1.007 130 E CA 0.738 56.633 56.400 -0.841 0.000 0.849 130 E CB -0.022 28.937 29.700 -1.235 0.000 0.774 130 E HN 0.641 nan 8.360 nan 0.000 0.506 131 F N 0.439 120.341 119.950 -0.080 0.000 2.449 131 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 131 F C 1.170 176.949 175.800 -0.034 0.000 1.127 131 F CA -0.973 56.985 58.000 -0.069 0.000 0.975 131 F CB 1.412 40.365 39.000 -0.077 0.000 1.146 131 F HN -0.302 nan 8.300 nan 0.000 0.444 132 D N 0.763 121.227 120.400 0.105 0.000 2.178 132 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 132 D C 0.818 177.158 176.300 0.067 0.000 0.974 132 D CA 1.245 55.288 54.000 0.070 0.000 0.841 132 D CB 0.232 41.061 40.800 0.048 0.000 0.953 132 D HN 0.514 nan 8.370 nan 0.000 0.478 133 S N -1.926 113.826 115.700 0.087 0.000 2.727 133 S HA 0.291 4.761 4.470 -0.000 0.000 0.278 133 S C 0.721 175.340 174.600 0.032 0.000 1.186 133 S CA -0.713 57.511 58.200 0.040 0.000 0.836 133 S CB 1.443 64.659 63.200 0.027 0.000 1.186 133 S HN -0.192 nan 8.310 nan 0.000 0.499 134 V N 1.282 121.192 119.914 -0.008 0.000 2.453 134 V HA -0.004 4.116 4.120 -0.000 0.000 0.247 134 V C 2.995 179.077 176.094 -0.020 0.000 1.048 134 V CA 2.352 64.632 62.300 -0.033 0.000 1.049 134 V CB -1.576 30.226 31.823 -0.036 0.000 0.672 134 V HN 0.977 nan 8.190 nan 0.000 0.457 135 A N 0.275 123.096 122.820 0.002 0.000 1.877 135 A HA -0.308 4.012 4.320 -0.000 0.000 0.216 135 A C 2.049 179.656 177.584 0.037 0.000 1.186 135 A CA 2.249 54.293 52.037 0.013 0.000 0.620 135 A CB -0.767 18.243 19.000 0.016 0.000 0.822 135 A HN 0.565 nan 8.150 nan 0.000 0.443 136 D N -1.040 119.400 120.400 0.067 0.000 2.264 136 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 136 D C 1.663 178.069 176.300 0.177 0.000 0.966 136 D CA 0.958 55.034 54.000 0.127 0.000 0.864 136 D CB -0.101 40.784 40.800 0.143 0.000 0.933 136 D HN 0.305 nan 8.370 nan 0.000 0.499 137 L N 0.555 121.806 121.223 0.047 0.000 2.023 137 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 137 L C 1.883 178.682 176.870 -0.118 0.000 1.073 137 L CA 1.666 56.363 54.840 -0.238 0.000 0.745 137 L CB -0.570 41.266 42.059 -0.370 0.000 0.900 137 L HN -0.010 nan 8.230 nan 0.000 0.435 138 E N -0.450 119.718 120.200 -0.053 0.000 2.038 138 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 138 E C 2.295 178.908 176.600 0.021 0.000 1.000 138 E CA 1.326 57.712 56.400 -0.025 0.000 0.803 138 E CB -0.296 29.394 29.700 -0.017 0.000 0.750 138 E HN 0.397 nan 8.360 nan 0.000 0.448 139 R N -0.006 120.528 120.500 0.057 0.000 2.162 139 R HA -0.276 4.064 4.340 -0.000 0.000 0.245 139 R C 2.429 178.800 176.300 0.120 0.000 1.129 139 R CA 2.207 58.357 56.100 0.084 0.000 0.940 139 R CB -0.624 29.743 30.300 0.112 0.000 0.875 139 R HN 0.266 nan 8.270 nan 0.000 0.437 140 Y N 1.178 121.512 120.300 0.058 0.000 2.097 140 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 140 Y C 2.074 177.996 175.900 0.038 0.000 1.152 140 Y CA 1.863 60.022 58.100 0.098 0.000 1.136 140 Y CB -0.410 38.205 38.460 0.259 0.000 0.975 140 Y HN 0.065 nan 8.280 nan 0.000 0.498 141 I N 0.143 120.693 120.570 -0.033 0.000 2.248 141 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 141 I C 0.448 176.483 176.117 -0.138 0.000 1.107 141 I CA 1.493 62.713 61.300 -0.134 0.000 1.373 141 I CB -0.544 37.419 38.000 -0.062 0.000 1.055 141 I HN 0.180 nan 8.210 nan 0.000 0.418 142 D N 2.779 123.131 120.400 -0.081 0.000 2.767 142 D HA 0.371 5.011 4.640 -0.000 0.000 0.231 142 D C 0.686 176.937 176.300 -0.081 0.000 1.105 142 D CA 0.609 54.571 54.000 -0.063 0.000 1.024 142 D CB -0.268 40.516 40.800 -0.028 0.000 1.123 142 D HN 0.342 nan 8.370 nan 0.000 0.470 143 A N 0.000 122.740 122.820 -0.133 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 143 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486