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 1e7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CDAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 L N 2.474 123.708 121.223 0.019 0.000 2.410 2 L HA 0.426 4.768 4.340 0.003 0.000 0.273 2 L C -0.870 176.016 176.870 0.027 0.000 1.152 2 L CA 0.117 54.965 54.840 0.014 0.000 0.855 2 L CB 0.752 42.812 42.059 0.002 0.000 1.129 2 L HN 0.729 nan 8.230 nan 0.000 0.463 3 L N 6.083 127.332 121.223 0.043 0.000 2.395 3 L HA 0.212 4.554 4.340 0.003 0.000 0.268 3 L C 0.568 177.471 176.870 0.056 0.000 1.223 3 L CA -0.327 54.562 54.840 0.082 0.000 1.093 3 L CB -0.873 41.291 42.059 0.175 0.000 1.349 3 L HN 0.778 nan 8.230 nan 0.000 0.427 4 T N -1.565 113.008 114.554 0.031 0.000 2.897 4 T HA 0.712 5.064 4.350 0.003 0.000 0.278 4 T C 1.080 175.794 174.700 0.024 0.000 0.981 4 T CA 0.029 62.135 62.100 0.009 0.000 0.973 4 T CB 2.010 70.879 68.868 0.001 0.000 1.092 4 T HN 0.610 nan 8.240 nan 0.000 0.543 5 G N 1.427 110.233 108.800 0.009 0.000 2.672 5 G HA2 -0.369 3.593 3.960 0.003 0.000 0.324 5 G HA3 -0.369 3.593 3.960 0.003 0.000 0.324 5 G C 0.673 175.596 174.900 0.039 0.000 1.286 5 G CA 0.778 45.888 45.100 0.017 0.000 1.004 5 G HN 0.906 nan 8.290 nan 0.000 0.548 6 K N 0.486 120.910 120.400 0.041 0.000 2.459 6 K HA 0.361 4.683 4.320 0.003 0.000 0.193 6 K C 2.484 179.123 176.600 0.066 0.000 1.030 6 K CA 0.374 56.692 56.287 0.052 0.000 1.026 6 K CB -0.013 32.506 32.500 0.031 0.000 0.809 6 K HN 0.403 nan 8.250 nan 0.000 0.504 7 L N -0.020 121.244 121.223 0.069 0.000 2.191 7 L HA -0.200 4.142 4.340 0.003 0.000 0.212 7 L C 2.236 179.168 176.870 0.102 0.000 1.103 7 L CA 1.134 56.016 54.840 0.070 0.000 0.769 7 L CB -0.453 41.643 42.059 0.063 0.000 0.908 7 L HN 0.199 nan 8.230 nan 0.000 0.438 8 Y N 1.226 121.525 120.300 -0.002 0.000 2.145 8 Y HA -0.257 4.295 4.550 0.003 0.000 0.286 8 Y C 2.584 178.488 175.900 0.006 0.000 1.145 8 Y CA 1.629 59.725 58.100 -0.008 0.000 1.148 8 Y CB -0.050 38.393 38.460 -0.028 0.000 0.981 8 Y HN -0.012 nan 8.280 nan 0.000 0.507 9 K N -0.058 120.391 120.400 0.082 0.000 2.057 9 K HA -0.233 4.089 4.320 0.003 0.000 0.207 9 K C 2.144 178.725 176.600 -0.030 0.000 1.049 9 K CA 1.679 57.966 56.287 0.001 0.000 0.931 9 K CB -0.247 32.279 32.500 0.044 0.000 0.714 9 K HN 0.413 nan 8.250 nan 0.000 0.440 10 E N 1.071 121.269 120.200 -0.002 0.000 2.118 10 E HA -0.258 4.094 4.350 0.003 0.000 0.195 10 E C 1.918 178.519 176.600 0.001 0.000 0.992 10 E CA 1.267 57.666 56.400 -0.001 0.000 0.804 10 E CB 0.149 29.855 29.700 0.009 0.000 0.741 10 E HN 0.173 nan 8.360 nan 0.000 0.458 11 E N 0.849 121.046 120.200 -0.005 0.000 2.077 11 E HA -0.173 4.179 4.350 0.003 0.000 0.193 11 E C 1.795 178.471 176.600 0.126 0.000 0.989 11 E CA 1.414 57.851 56.400 0.062 0.000 0.800 11 E CB 0.090 29.808 29.700 0.030 0.000 0.746 11 E HN 0.143 nan 8.360 nan 0.000 0.452 12 K N -0.203 120.170 120.400 -0.044 0.000 2.063 12 K HA -0.236 4.086 4.320 0.003 0.000 0.208 12 K C 2.271 178.928 176.600 0.096 0.000 1.048 12 K CA 1.557 57.835 56.287 -0.015 0.000 0.928 12 K CB -0.151 32.276 32.500 -0.121 0.000 0.713 12 K HN 0.088 nan 8.250 nan 0.000 0.442 13 Q N 1.662 121.487 119.800 0.041 0.000 2.079 13 Q HA -0.129 4.213 4.340 0.003 0.000 0.200 13 Q C 1.571 177.633 176.000 0.104 0.000 0.974 13 Q CA 1.730 57.563 55.803 0.050 0.000 0.840 13 Q CB 0.104 28.840 28.738 -0.003 0.000 0.898 13 Q HN 0.170 nan 8.270 nan 0.000 0.430 14 K N -0.781 119.655 120.400 0.059 0.000 2.009 14 K HA -0.147 4.175 4.320 0.003 0.000 0.210 14 K C 1.979 178.560 176.600 -0.032 0.000 1.049 14 K CA 1.593 57.867 56.287 -0.021 0.000 0.929 14 K CB -0.346 32.090 32.500 -0.107 0.000 0.714 14 K HN 0.183 nan 8.250 nan 0.000 0.440 15 F N -0.032 119.929 119.950 0.018 0.000 2.134 15 F HA -0.207 4.322 4.527 0.003 0.000 0.299 15 F C 2.424 178.254 175.800 0.049 0.000 1.097 15 F CA 1.239 59.249 58.000 0.016 0.000 1.264 15 F CB -0.582 38.413 39.000 -0.009 0.000 1.001 15 F HN 0.063 nan 8.300 nan 0.000 0.479 16 Y N 1.297 121.682 120.300 0.142 0.000 2.114 16 Y HA -0.306 4.246 4.550 0.003 0.000 0.282 16 Y C 2.213 178.137 175.900 0.041 0.000 1.165 16 Y CA 2.048 60.192 58.100 0.073 0.000 1.148 16 Y CB -0.544 37.943 38.460 0.044 0.000 0.972 16 Y HN -0.016 nan 8.280 nan 0.000 0.504 17 D N -0.108 120.418 120.400 0.210 0.000 2.144 17 D HA -0.142 4.500 4.640 0.003 0.000 0.200 17 D C 2.267 178.562 176.300 -0.008 0.000 0.978 17 D CA 1.378 55.433 54.000 0.093 0.000 0.833 17 D CB -0.604 40.252 40.800 0.093 0.000 0.961 17 D HN 0.486 nan 8.370 nan 0.000 0.470 18 A N 0.640 123.445 122.820 -0.024 0.000 1.972 18 A HA -0.178 4.144 4.320 0.003 0.000 0.219 18 A C 1.923 179.483 177.584 -0.040 0.000 1.169 18 A CA 1.188 53.191 52.037 -0.056 0.000 0.635 18 A CB -0.447 18.482 19.000 -0.119 0.000 0.810 18 A HN 0.214 nan 8.150 nan 0.000 0.446 19 Q N -1.253 118.524 119.800 -0.038 0.000 2.320 19 Q HA 0.046 4.387 4.340 0.003 0.000 0.201 19 Q C 0.143 176.065 176.000 -0.131 0.000 0.910 19 Q CA 0.102 55.871 55.803 -0.057 0.000 0.946 19 Q CB 0.148 28.870 28.738 -0.026 0.000 1.062 19 Q HN 0.662 nan 8.270 nan 0.000 0.503 20 N N 0.444 119.051 118.700 -0.155 0.000 2.721 20 N HA -0.213 4.529 4.740 0.003 0.000 0.249 20 N C 0.405 175.736 175.510 -0.298 0.000 1.072 20 N CA 1.175 54.123 53.050 -0.169 0.000 0.710 20 N CB -1.405 37.025 38.487 -0.094 0.000 0.993 20 N HN 0.546 nan 8.380 nan 0.000 0.547 21 G N -1.207 107.213 108.800 -0.634 0.000 2.168 21 G HA2 -0.348 3.614 3.960 0.003 0.000 0.257 21 G HA3 -0.348 3.614 3.960 0.003 0.000 0.257 21 G C -0.063 174.589 174.900 -0.413 0.000 0.997 21 G CA 0.965 45.470 45.100 -0.991 0.000 0.708 21 G HN 0.694 nan 8.290 nan 0.000 0.520 22 K N -0.799 119.451 120.400 -0.250 0.000 2.259 22 K HA 0.537 4.859 4.320 0.003 0.000 0.249 22 K C 0.475 177.040 176.600 -0.059 0.000 0.942 22 K CA -0.707 55.514 56.287 -0.109 0.000 0.816 22 K CB 2.093 34.550 32.500 -0.073 0.000 1.155 22 K HN 0.258 nan 8.250 nan 0.000 0.428 23 C N 3.558 122.848 119.300 -0.017 0.000 2.642 23 C HA 0.068 4.530 4.460 0.003 0.000 0.420 23 C C 1.979 176.976 174.990 0.012 0.000 1.349 23 C CA -0.272 58.753 59.018 0.012 0.000 1.821 23 C CB -0.920 26.836 27.740 0.026 0.000 2.637 23 C HN 0.878 nan 8.230 nan 0.000 0.605 24 L N 4.848 126.085 121.223 0.023 0.000 2.275 24 L HA -0.084 4.258 4.340 0.003 0.000 0.215 24 L C 1.792 178.677 176.870 0.025 0.000 1.119 24 L CA 1.317 56.172 54.840 0.026 0.000 0.790 24 L CB -0.237 41.843 42.059 0.034 0.000 0.919 24 L HN 0.783 nan 8.230 nan 0.000 0.443 25 I N -1.258 119.329 120.570 0.029 0.000 3.098 25 I HA -0.180 3.992 4.170 0.003 0.000 0.241 25 I C 2.556 178.687 176.117 0.023 0.000 1.081 25 I CA 0.578 61.895 61.300 0.029 0.000 1.487 25 I CB -0.308 37.715 38.000 0.039 0.000 1.366 25 I HN 0.317 nan 8.210 nan 0.000 0.463 26 C N 0.228 119.543 119.300 0.024 0.000 2.481 26 C HA 0.118 4.579 4.460 0.003 0.000 0.275 26 C C 1.534 176.532 174.990 0.013 0.000 1.419 26 C CA -0.159 58.871 59.018 0.020 0.000 1.773 26 C CB -0.951 26.802 27.740 0.023 0.000 1.862 26 C HN 0.706 nan 8.230 nan 0.000 0.530 27 Q N -0.837 118.969 119.800 0.009 0.000 2.374 27 Q HA -0.199 4.143 4.340 0.003 0.000 0.218 27 Q C 0.015 176.014 176.000 -0.003 0.000 0.691 27 Q CA 1.072 56.875 55.803 0.000 0.000 1.340 27 Q CB -1.224 27.514 28.738 -0.001 0.000 1.498 27 Q HN 0.801 nan 8.270 nan 0.000 0.739 28 R N 1.314 121.817 120.500 0.004 0.000 2.577 28 R HA 0.225 4.567 4.340 0.003 0.000 0.269 28 R C 0.234 176.535 176.300 0.002 0.000 1.084 28 R CA -0.642 55.462 56.100 0.006 0.000 1.163 28 R CB 0.457 30.765 30.300 0.015 0.000 1.100 28 R HN 0.040 nan 8.270 nan 0.000 0.547 29 E N 1.962 122.165 120.200 0.004 0.000 2.415 29 E HA -0.034 4.317 4.350 0.003 0.000 0.263 29 E C 0.158 176.779 176.600 0.033 0.000 0.995 29 E CA 0.276 56.679 56.400 0.005 0.000 0.915 29 E CB 0.460 30.172 29.700 0.019 0.000 0.951 29 E HN 0.296 nan 8.360 nan 0.000 0.449 30 L N 2.329 123.579 121.223 0.045 0.000 2.475 30 L HA 0.071 4.412 4.340 0.003 0.000 0.253 30 L C 1.113 178.079 176.870 0.160 0.000 1.198 30 L CA -0.518 54.390 54.840 0.113 0.000 0.814 30 L CB 0.156 42.322 42.059 0.177 0.000 1.134 30 L HN 0.421 nan 8.230 nan 0.000 0.478 31 N N 2.066 120.851 118.700 0.142 0.000 2.411 31 N HA -0.002 4.740 4.740 0.003 0.000 0.261 31 N C -1.751 173.841 175.510 0.136 0.000 1.248 31 N CA -1.265 51.852 53.050 0.111 0.000 0.885 31 N CB 0.995 39.527 38.487 0.076 0.000 1.062 31 N HN 0.262 nan 8.380 nan 0.000 0.471 32 P HA -0.081 nan 4.420 nan 0.000 0.225 32 P C -0.106 177.156 177.300 -0.063 0.000 1.148 32 P CA 0.696 63.834 63.100 0.064 0.000 0.779 32 P CB 0.116 31.856 31.700 0.066 0.000 0.780 33 D N 0.527 120.906 120.400 -0.035 0.000 2.455 33 D HA 0.015 4.657 4.640 0.003 0.000 0.234 33 D C 1.350 177.597 176.300 -0.089 0.000 1.224 33 D CA -0.195 53.770 54.000 -0.058 0.000 0.999 33 D CB 0.005 40.795 40.800 -0.017 0.000 1.072 33 D HN -0.229 nan 8.370 nan 0.000 0.514 34 V N 3.482 123.266 119.914 -0.216 0.000 2.250 34 V HA -0.311 3.811 4.120 0.003 0.000 0.253 34 V C 2.318 178.355 176.094 -0.095 0.000 1.065 34 V CA 1.686 63.820 62.300 -0.277 0.000 1.039 34 V CB -0.441 31.100 31.823 -0.470 0.000 0.647 34 V HN 0.572 nan 8.190 nan 0.000 0.446 35 Q N -0.586 119.172 119.800 -0.070 0.000 2.437 35 Q HA -0.002 4.339 4.340 0.003 0.000 0.210 35 Q C 2.199 178.210 176.000 0.019 0.000 0.972 35 Q CA 1.294 57.086 55.803 -0.019 0.000 0.903 35 Q CB -0.502 28.230 28.738 -0.010 0.000 0.967 35 Q HN 0.719 nan 8.270 nan 0.000 0.486 36 A N 0.872 123.704 122.820 0.020 0.000 2.167 36 A HA -0.031 4.291 4.320 0.003 0.000 0.214 36 A C 0.895 178.524 177.584 0.074 0.000 1.151 36 A CA 0.027 52.092 52.037 0.046 0.000 0.735 36 A CB -0.002 19.020 19.000 0.036 0.000 0.802 36 A HN 0.226 nan 8.150 nan 0.000 0.467 37 N N -0.110 118.637 118.700 0.077 0.000 2.445 37 N HA 0.181 4.923 4.740 0.003 0.000 0.264 37 N C -0.682 174.905 175.510 0.128 0.000 1.227 37 N CA -0.117 53.000 53.050 0.110 0.000 0.963 37 N CB 0.365 38.927 38.487 0.124 0.000 1.188 37 N HN 0.416 nan 8.380 nan 0.000 0.491 38 H N 0.533 119.628 119.070 0.041 0.000 2.552 38 H HA 0.285 4.843 4.556 0.003 0.000 0.311 38 H C -0.775 174.558 175.328 0.008 0.000 1.071 38 H CA -0.556 55.520 56.048 0.047 0.000 1.307 38 H CB 0.495 30.293 29.762 0.059 0.000 1.416 38 H HN 0.230 nan 8.280 nan 0.000 0.464 39 L N 5.708 126.662 121.223 -0.447 0.000 2.328 39 L HA 0.207 4.549 4.340 0.003 0.000 0.280 39 L C -0.371 176.183 176.870 -0.528 0.000 1.111 39 L CA -0.227 54.341 54.840 -0.453 0.000 0.909 39 L CB -0.368 41.407 42.059 -0.474 0.000 1.277 39 L HN 0.735 nan 8.230 nan 0.000 0.433 40 D N 3.445 123.615 120.400 -0.384 0.000 2.382 40 D HA 0.195 4.837 4.640 0.003 0.000 0.240 40 D C -0.395 175.895 176.300 -0.017 0.000 1.146 40 D CA 0.492 54.427 54.000 -0.108 0.000 0.897 40 D CB 0.504 41.345 40.800 0.068 0.000 1.197 40 D HN 0.639 nan 8.370 nan 0.000 0.432 41 H N 0.284 119.285 119.070 -0.115 0.000 3.016 41 H HA 0.287 4.845 4.556 0.003 0.000 0.362 41 H C -1.320 173.889 175.328 -0.198 0.000 1.233 41 H CA -0.928 55.020 56.048 -0.167 0.000 1.124 41 H CB 0.914 30.562 29.762 -0.189 0.000 1.850 41 H HN 0.303 nan 8.280 nan 0.000 0.549 42 D N 0.668 120.953 120.400 -0.192 0.000 2.339 42 D HA 0.031 4.673 4.640 0.003 0.000 0.256 42 D C 0.131 176.250 176.300 -0.302 0.000 1.214 42 D CA 0.102 54.005 54.000 -0.163 0.000 0.877 42 D CB 0.406 41.196 40.800 -0.016 0.000 1.111 42 D HN 0.583 nan 8.370 nan 0.000 0.478 43 H N 1.686 120.629 119.070 -0.212 0.000 2.556 43 H HA 0.060 4.618 4.556 0.004 0.000 0.268 43 H C 0.269 175.579 175.328 -0.029 0.000 0.996 43 H CA 0.182 56.135 56.048 -0.157 0.000 1.157 43 H CB 0.370 30.039 29.762 -0.154 0.000 1.355 43 H HN 0.325 nan 8.280 nan 0.000 0.597 44 E N 0.667 120.907 120.200 0.068 0.000 2.418 44 E HA -0.021 4.331 4.350 0.003 0.000 0.261 44 E C 0.869 177.505 176.600 0.060 0.000 1.070 44 E CA 0.169 56.606 56.400 0.062 0.000 0.931 44 E CB 1.157 30.887 29.700 0.050 0.000 0.954 44 E HN 0.402 nan 8.360 nan 0.000 0.439 45 L N 1.195 122.450 121.223 0.054 0.000 2.664 45 L HA 0.156 4.498 4.340 0.003 0.000 0.233 45 L C 0.405 177.298 176.870 0.038 0.000 1.113 45 L CA 0.150 55.019 54.840 0.049 0.000 0.896 45 L CB 0.207 42.295 42.059 0.048 0.000 1.163 45 L HN 0.260 nan 8.230 nan 0.000 0.497 46 N N 0.038 118.760 118.700 0.036 0.000 2.265 46 N HA 0.574 5.316 4.740 0.003 0.000 0.300 46 N C -0.168 175.360 175.510 0.031 0.000 1.148 46 N CA 0.366 53.434 53.050 0.030 0.000 0.772 46 N CB 2.709 41.212 38.487 0.027 0.000 1.434 46 N HN 0.074 nan 8.380 nan 0.000 0.481 47 G N 1.258 110.074 108.800 0.027 0.000 2.661 47 G HA2 -0.148 3.813 3.960 0.003 0.000 0.685 47 G HA3 -0.148 3.813 3.960 0.003 0.000 0.685 47 G C -2.096 172.820 174.900 0.028 0.000 1.298 47 G CA -0.734 44.382 45.100 0.027 0.000 0.855 47 G HN 0.409 nan 8.290 nan 0.000 0.560 48 P HA 0.045 nan 4.420 nan 0.000 0.229 48 P C 1.179 178.498 177.300 0.031 0.000 1.160 48 P CA 1.092 64.208 63.100 0.027 0.000 0.777 48 P CB 0.088 31.802 31.700 0.024 0.000 0.814 49 K N -0.293 120.127 120.400 0.033 0.000 2.379 49 K HA 0.241 4.563 4.320 0.003 0.000 0.194 49 K C 1.016 177.639 176.600 0.039 0.000 1.031 49 K CA -0.126 56.183 56.287 0.036 0.000 1.037 49 K CB 0.054 32.576 32.500 0.036 0.000 0.824 49 K HN 0.022 nan 8.250 nan 0.000 0.516 50 A N 1.097 123.940 122.820 0.039 0.000 2.548 50 A HA 0.318 4.640 4.320 0.003 0.000 0.247 50 A C 1.278 178.895 177.584 0.055 0.000 1.067 50 A CA 0.904 52.968 52.037 0.045 0.000 0.757 50 A CB -0.623 18.402 19.000 0.042 0.000 0.996 50 A HN 0.545 nan 8.150 nan 0.000 0.504 51 G N 1.760 110.609 108.800 0.081 0.000 2.184 51 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 51 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 51 G C 0.340 175.309 174.900 0.115 0.000 0.975 51 G CA 0.658 45.834 45.100 0.127 0.000 0.642 51 G HN 0.769 nan 8.290 nan 0.000 0.536 52 K N 1.043 121.494 120.400 0.084 0.000 2.350 52 K HA 0.437 4.759 4.320 0.003 0.000 0.279 52 K C 1.098 177.744 176.600 0.076 0.000 1.027 52 K CA 0.089 56.417 56.287 0.069 0.000 0.969 52 K CB 1.757 34.292 32.500 0.058 0.000 0.954 52 K HN 0.793 nan 8.250 nan 0.000 0.474 53 V N 1.084 121.029 119.914 0.052 0.000 2.715 53 V HA 0.166 4.288 4.120 0.003 0.000 0.299 53 V C 1.147 177.210 176.094 -0.051 0.000 1.054 53 V CA -0.103 62.187 62.300 -0.017 0.000 1.077 53 V CB 0.743 32.509 31.823 -0.094 0.000 0.972 53 V HN 0.711 nan 8.190 nan 0.000 0.484 54 R N 3.267 123.692 120.500 -0.124 0.000 2.103 54 R HA 0.545 4.886 4.340 0.003 0.000 0.212 54 R C 0.920 177.093 176.300 -0.211 0.000 1.107 54 R CA 0.691 56.737 56.100 -0.089 0.000 1.025 54 R CB 0.471 30.748 30.300 -0.038 0.000 0.929 54 R HN 1.043 nan 8.270 nan 0.000 0.456 55 G N 0.074 108.605 108.800 -0.448 0.000 2.317 55 G HA2 0.239 4.201 3.960 0.003 0.000 0.293 55 G HA3 0.239 4.201 3.960 0.003 0.000 0.293 55 G C -2.323 172.338 174.900 -0.398 0.000 1.287 55 G CA -0.923 43.829 45.100 -0.580 0.000 0.850 55 G HN -0.026 nan 8.290 nan 0.000 0.515 56 L N 0.546 121.646 121.223 -0.205 0.000 2.282 56 L HA 0.801 5.142 4.340 0.003 0.000 0.288 56 L C -0.186 176.689 176.870 0.009 0.000 1.033 56 L CA -0.540 54.251 54.840 -0.082 0.000 0.807 56 L CB 0.940 43.014 42.059 0.026 0.000 1.209 56 L HN 0.496 nan 8.230 nan 0.000 0.423 57 L N 3.729 124.984 121.223 0.054 0.000 2.319 57 L HA 0.576 4.918 4.340 0.003 0.000 0.267 57 L C 0.032 176.969 176.870 0.111 0.000 1.011 57 L CA -1.064 53.832 54.840 0.093 0.000 0.818 57 L CB 1.871 44.014 42.059 0.141 0.000 1.316 57 L HN 0.728 nan 8.230 nan 0.000 0.432 58 C N -0.987 118.364 119.300 0.085 0.000 2.563 58 C HA 0.193 4.655 4.460 0.003 0.000 0.358 58 C C 1.258 176.289 174.990 0.069 0.000 1.336 58 C CA -0.750 58.315 59.018 0.078 0.000 2.454 58 C CB 0.205 27.979 27.740 0.057 0.000 2.448 58 C HN 0.810 nan 8.230 nan 0.000 0.670 59 N N 0.248 118.979 118.700 0.053 0.000 2.434 59 N HA 0.092 4.834 4.740 0.003 0.000 0.196 59 N C 1.102 176.616 175.510 0.006 0.000 1.183 59 N CA 0.311 53.374 53.050 0.021 0.000 0.849 59 N CB 0.031 38.531 38.487 0.022 0.000 0.992 59 N HN 0.704 nan 8.380 nan 0.000 0.460 60 L N -1.051 120.183 121.223 0.018 0.000 2.362 60 L HA 0.081 4.422 4.340 0.003 0.000 0.204 60 L C 2.117 178.997 176.870 0.017 0.000 1.060 60 L CA 0.381 55.230 54.840 0.015 0.000 0.827 60 L CB -0.148 41.924 42.059 0.021 0.000 1.027 60 L HN 0.138 nan 8.230 nan 0.000 0.474 61 C N 0.136 119.453 119.300 0.028 0.000 2.440 61 C HA -0.142 4.319 4.460 0.003 0.000 0.278 61 C C 2.500 177.509 174.990 0.032 0.000 1.295 61 C CA 0.932 59.972 59.018 0.037 0.000 1.738 61 C CB -0.496 27.274 27.740 0.049 0.000 1.987 61 C HN 0.586 nan 8.230 nan 0.000 0.492 62 D N 1.353 121.761 120.400 0.013 0.000 2.106 62 D HA -0.143 4.499 4.640 0.003 0.000 0.191 62 D C 2.167 178.424 176.300 -0.073 0.000 0.997 62 D CA 2.245 56.214 54.000 -0.051 0.000 0.834 62 D CB -0.279 40.385 40.800 -0.225 0.000 0.956 62 D HN 0.387 nan 8.370 nan 0.000 0.448 63 A N 0.464 123.244 122.820 -0.066 0.000 1.898 63 A HA 0.108 4.430 4.320 0.003 0.000 0.216 63 A C 2.434 180.010 177.584 -0.014 0.000 1.181 63 A CA 2.443 54.449 52.037 -0.052 0.000 0.620 63 A CB -1.084 17.890 19.000 -0.043 0.000 0.819 63 A HN 0.357 nan 8.150 nan 0.000 0.442 64 A N -0.290 122.536 122.820 0.010 0.000 1.898 64 A HA -0.172 4.150 4.320 0.003 0.000 0.216 64 A C 2.038 179.657 177.584 0.057 0.000 1.181 64 A CA 1.762 53.821 52.037 0.037 0.000 0.620 64 A CB -0.558 18.468 19.000 0.044 0.000 0.819 64 A HN 0.690 nan 8.150 nan 0.000 0.442 65 E N -0.292 119.942 120.200 0.057 0.000 2.058 65 E HA -0.167 4.185 4.350 0.003 0.000 0.194 65 E C 2.055 178.695 176.600 0.067 0.000 0.997 65 E CA 1.336 57.786 56.400 0.084 0.000 0.801 65 E CB -0.496 29.253 29.700 0.081 0.000 0.746 65 E HN 0.484 nan 8.360 nan 0.000 0.450 66 G N 0.453 109.264 108.800 0.019 0.000 2.418 66 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 66 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 66 G C 1.571 176.477 174.900 0.010 0.000 1.158 66 G CA 0.544 45.632 45.100 -0.020 0.000 0.771 66 G HN 0.200 nan 8.290 nan 0.000 0.545 67 Q N -0.219 119.600 119.800 0.031 0.000 2.079 67 Q HA 0.025 4.367 4.340 0.003 0.000 0.200 67 Q C 2.781 178.847 176.000 0.110 0.000 0.974 67 Q CA 0.780 56.626 55.803 0.072 0.000 0.840 67 Q CB -0.372 28.401 28.738 0.058 0.000 0.898 67 Q HN 0.403 nan 8.270 nan 0.000 0.430 68 M N 0.444 120.115 119.600 0.118 0.000 2.086 68 M HA -0.176 4.306 4.480 0.003 0.000 0.261 68 M C 2.165 178.529 176.300 0.107 0.000 1.067 68 M CA 1.418 56.824 55.300 0.176 0.000 1.116 68 M CB -0.795 31.959 32.600 0.255 0.000 1.348 68 M HN 0.041 nan 8.290 nan 0.000 0.407 69 K N -0.364 120.017 120.400 -0.033 0.000 2.057 69 K HA -0.222 4.100 4.320 0.003 0.000 0.207 69 K C 1.963 178.466 176.600 -0.161 0.000 1.049 69 K CA 1.719 57.777 56.287 -0.382 0.000 0.931 69 K CB -0.403 31.898 32.500 -0.332 0.000 0.714 69 K HN 0.305 nan 8.250 nan 0.000 0.440 70 H N 0.541 119.534 119.070 -0.128 0.000 2.319 70 H HA -0.055 4.503 4.556 0.004 0.000 0.299 70 H C 1.420 176.697 175.328 -0.085 0.000 1.092 70 H CA 2.015 58.003 56.048 -0.099 0.000 1.302 70 H CB 0.167 29.883 29.762 -0.076 0.000 1.373 70 H HN 0.042 nan 8.280 nan 0.000 0.497 71 K N -0.097 120.240 120.400 -0.104 0.000 2.057 71 K HA -0.146 4.176 4.320 0.003 0.000 0.207 71 K C 2.273 178.758 176.600 -0.191 0.000 1.049 71 K CA 1.210 57.401 56.287 -0.159 0.000 0.931 71 K CB -0.937 31.555 32.500 -0.014 0.000 0.714 71 K HN 0.340 nan 8.250 nan 0.000 0.440 72 F N 2.956 122.743 119.950 -0.272 0.000 2.102 72 F HA -0.193 4.337 4.527 0.005 0.000 0.298 72 F C 1.680 177.274 175.800 -0.343 0.000 1.105 72 F CA 1.436 59.219 58.000 -0.362 0.000 1.239 72 F CB -0.275 38.531 39.000 -0.323 0.000 0.991 72 F HN 0.050 nan 8.300 nan 0.000 0.474 73 N N 0.325 118.878 118.700 -0.245 0.000 2.223 73 N HA -0.128 4.614 4.740 0.003 0.000 0.185 73 N C 1.406 176.705 175.510 -0.351 0.000 1.016 73 N CA 0.963 53.852 53.050 -0.268 0.000 0.863 73 N CB -0.284 38.118 38.487 -0.142 0.000 0.983 73 N HN 0.236 nan 8.380 nan 0.000 0.429 74 R N 0.003 120.261 120.500 -0.403 0.000 2.362 74 R HA 0.203 4.545 4.340 0.003 0.000 0.227 74 R C 1.531 177.637 176.300 -0.324 0.000 0.905 74 R CA 0.115 56.002 56.100 -0.356 0.000 1.067 74 R CB -0.344 29.696 30.300 -0.433 0.000 1.078 74 R HN 0.306 nan 8.270 nan 0.000 0.516 75 S N -1.000 114.457 115.700 -0.405 0.000 2.489 75 S HA 0.056 4.528 4.470 0.003 0.000 0.228 75 S C 1.523 175.928 174.600 -0.325 0.000 0.995 75 S CA 0.905 58.884 58.200 -0.367 0.000 0.934 75 S CB 0.233 63.130 63.200 -0.506 0.000 0.771 75 S HN 0.412 nan 8.310 nan 0.000 0.522 76 G N 1.036 109.627 108.800 -0.348 0.000 2.254 76 G HA2 -0.243 3.719 3.960 0.003 0.000 0.225 76 G HA3 -0.243 3.719 3.960 0.003 0.000 0.225 76 G C 0.699 175.408 174.900 -0.318 0.000 1.003 76 G CA 0.230 45.167 45.100 -0.271 0.000 0.622 76 G HN 0.471 nan 8.290 nan 0.000 0.507 77 L N 0.624 121.544 121.223 -0.504 0.000 2.093 77 L HA 0.083 4.425 4.340 0.003 0.000 0.208 77 L C 2.737 179.348 176.870 -0.432 0.000 1.085 77 L CA 1.993 56.528 54.840 -0.508 0.000 0.755 77 L CB -0.352 41.222 42.059 -0.808 0.000 0.904 77 L HN 0.360 nan 8.230 nan 0.000 0.435 78 K N 0.477 120.516 120.400 -0.602 0.000 2.026 78 K HA -0.149 4.173 4.320 0.003 0.000 0.208 78 K C 1.980 178.509 176.600 -0.117 0.000 1.048 78 K CA 1.502 57.640 56.287 -0.248 0.000 0.929 78 K CB -0.341 32.030 32.500 -0.216 0.000 0.713 78 K HN 0.315 nan 8.250 nan 0.000 0.439 79 G N 0.186 108.895 108.800 -0.153 0.000 2.559 79 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 79 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 79 G C 1.122 175.982 174.900 -0.068 0.000 1.126 79 G CA 0.149 45.193 45.100 -0.094 0.000 0.778 79 G HN 0.339 nan 8.290 nan 0.000 0.543 80 Q N -0.290 119.463 119.800 -0.077 0.000 2.246 80 Q HA 0.214 4.556 4.340 0.003 0.000 0.202 80 Q C 1.530 177.526 176.000 -0.007 0.000 0.883 80 Q CA 0.413 56.191 55.803 -0.042 0.000 0.952 80 Q CB 0.683 29.390 28.738 -0.052 0.000 1.078 80 Q HN 0.504 nan 8.270 nan 0.000 0.493 81 G N 0.420 109.225 108.800 0.008 0.000 2.157 81 G HA2 -0.243 3.719 3.960 0.003 0.000 0.248 81 G HA3 -0.243 3.719 3.960 0.003 0.000 0.248 81 G C 0.263 175.217 174.900 0.091 0.000 0.979 81 G CA 0.167 45.294 45.100 0.044 0.000 0.650 81 G HN 0.234 nan 8.290 nan 0.000 0.529 82 V N 0.933 120.919 119.914 0.120 0.000 2.614 82 V HA 0.442 4.564 4.120 0.003 0.000 0.291 82 V C 0.574 176.878 176.094 0.351 0.000 1.049 82 V CA 0.173 62.611 62.300 0.230 0.000 1.038 82 V CB 1.638 33.617 31.823 0.261 0.000 0.980 82 V HN 0.436 nan 8.190 nan 0.000 0.481 83 D N 2.197 122.758 120.400 0.268 0.000 2.264 83 D HA 0.158 4.800 4.640 0.003 0.000 0.250 83 D C 0.561 176.894 176.300 0.055 0.000 1.113 83 D CA -0.327 53.784 54.000 0.185 0.000 0.871 83 D CB 0.785 41.651 40.800 0.109 0.000 1.167 83 D HN 0.498 nan 8.370 nan 0.000 0.447 84 Y N 4.095 124.160 120.300 -0.391 0.000 2.081 84 Y HA -0.195 4.357 4.550 0.002 0.000 0.280 84 Y C 1.373 177.069 175.900 -0.341 0.000 1.163 84 Y CA 1.740 59.272 58.100 -0.947 0.000 1.135 84 Y CB -0.319 37.701 38.460 -0.733 0.000 0.970 84 Y HN 0.559 nan 8.280 nan 0.000 0.498 85 L N -0.272 120.794 121.223 -0.261 0.000 2.093 85 L HA -0.174 4.168 4.340 0.003 0.000 0.208 85 L C 2.354 179.131 176.870 -0.156 0.000 1.085 85 L CA 1.593 56.264 54.840 -0.281 0.000 0.755 85 L CB -0.614 41.361 42.059 -0.140 0.000 0.904 85 L HN 0.271 nan 8.230 nan 0.000 0.435 86 E N -0.624 119.545 120.200 -0.052 0.000 2.077 86 E HA -0.268 4.084 4.350 0.003 0.000 0.193 86 E C 1.933 178.544 176.600 0.019 0.000 0.989 86 E CA 1.516 57.915 56.400 -0.002 0.000 0.800 86 E CB -0.207 29.523 29.700 0.049 0.000 0.746 86 E HN 0.510 nan 8.360 nan 0.000 0.452 87 W N 1.641 122.870 121.300 -0.119 0.000 2.355 87 W HA -0.135 4.526 4.660 0.001 0.000 0.309 87 W C 1.837 178.289 176.519 -0.112 0.000 1.206 87 W CA 1.201 58.510 57.345 -0.059 0.000 1.284 87 W CB -0.215 29.272 29.460 0.046 0.000 1.145 87 W HN -0.051 nan 8.180 nan 0.000 0.502 88 L N 0.293 121.467 121.223 -0.081 0.000 2.042 88 L HA -0.256 4.086 4.340 0.003 0.000 0.210 88 L C 2.526 179.252 176.870 -0.239 0.000 1.076 88 L CA 2.100 56.807 54.840 -0.220 0.000 0.749 88 L CB -0.980 40.895 42.059 -0.307 0.000 0.893 88 L HN 0.112 nan 8.230 nan 0.000 0.432 89 E N 0.131 120.221 120.200 -0.183 0.000 2.077 89 E HA -0.222 4.130 4.350 0.003 0.000 0.193 89 E C 1.914 178.428 176.600 -0.145 0.000 0.989 89 E CA 1.194 57.513 56.400 -0.135 0.000 0.800 89 E CB 0.148 29.791 29.700 -0.095 0.000 0.746 89 E HN 0.451 nan 8.360 nan 0.000 0.452 90 N N 0.715 119.302 118.700 -0.188 0.000 2.188 90 N HA -0.153 4.589 4.740 0.003 0.000 0.184 90 N C 1.922 177.288 175.510 -0.239 0.000 1.018 90 N CA 0.671 53.608 53.050 -0.189 0.000 0.858 90 N CB -0.347 38.018 38.487 -0.204 0.000 0.989 90 N HN 0.197 nan 8.380 nan 0.000 0.426 91 L N 1.002 121.961 121.223 -0.441 0.000 2.042 91 L HA -0.086 4.256 4.340 0.003 0.000 0.210 91 L C 2.070 178.874 176.870 -0.109 0.000 1.076 91 L CA 1.260 55.862 54.840 -0.396 0.000 0.749 91 L CB -0.776 40.869 42.059 -0.690 0.000 0.893 91 L HN 0.067 nan 8.230 nan 0.000 0.432 92 L N -0.940 120.211 121.223 -0.120 0.000 2.017 92 L HA -0.179 4.163 4.340 0.003 0.000 0.208 92 L C 2.372 179.230 176.870 -0.020 0.000 1.073 92 L CA 2.499 57.306 54.840 -0.055 0.000 0.745 92 L CB -1.166 40.853 42.059 -0.066 0.000 0.894 92 L HN 0.350 nan 8.230 nan 0.000 0.432 93 T N -1.271 113.269 114.554 -0.022 0.000 2.665 93 T HA -0.290 4.062 4.350 0.003 0.000 0.268 93 T C 1.671 176.403 174.700 0.053 0.000 1.035 93 T CA 2.067 64.167 62.100 -0.000 0.000 1.151 93 T CB -0.638 68.226 68.868 -0.005 0.000 0.862 93 T HN 0.518 nan 8.240 nan 0.000 0.438 94 Y N 1.638 121.912 120.300 -0.044 0.000 2.145 94 Y HA -0.058 4.493 4.550 0.002 0.000 0.286 94 Y C 1.979 177.948 175.900 0.114 0.000 1.145 94 Y CA 1.209 59.331 58.100 0.036 0.000 1.148 94 Y CB -0.504 37.941 38.460 -0.026 0.000 0.981 94 Y HN 0.133 nan 8.280 nan 0.000 0.507 95 L N 0.049 121.285 121.223 0.023 0.000 2.291 95 L HA -0.119 4.222 4.340 0.003 0.000 0.214 95 L C 1.986 178.839 176.870 -0.028 0.000 1.120 95 L CA 1.096 55.910 54.840 -0.044 0.000 0.799 95 L CB -0.353 41.719 42.059 0.022 0.000 0.925 95 L HN 0.149 nan 8.230 nan 0.000 0.446 96 K N -0.637 119.737 120.400 -0.044 0.000 2.444 96 K HA 0.107 4.429 4.320 0.003 0.000 0.193 96 K C 0.767 177.279 176.600 -0.146 0.000 1.024 96 K CA -0.136 56.109 56.287 -0.070 0.000 1.077 96 K CB 0.356 32.823 32.500 -0.055 0.000 0.833 96 K HN 0.138 nan 8.250 nan 0.000 0.517 97 S N 1.399 116.954 115.700 -0.242 0.000 2.600 97 S HA -0.002 4.470 4.470 0.003 0.000 0.265 97 S C -0.078 174.100 174.600 -0.703 0.000 1.325 97 S CA -0.441 57.472 58.200 -0.479 0.000 1.002 97 S CB 0.761 63.599 63.200 -0.603 0.000 0.921 97 S HN 0.140 nan 8.310 nan 0.000 0.554 98 D N 0.406 120.433 120.400 -0.622 0.000 2.380 98 D HA 0.199 4.841 4.640 0.003 0.000 0.230 98 D C -0.801 175.180 176.300 -0.531 0.000 1.154 98 D CA -0.273 53.461 54.000 -0.445 0.000 0.859 98 D CB 0.105 40.762 40.800 -0.238 0.000 1.045 98 D HN 0.454 nan 8.370 nan 0.000 0.495 99 Y N 1.245 121.497 120.300 -0.080 0.000 2.524 99 Y HA 0.055 4.608 4.550 0.006 0.000 0.266 99 Y C 2.355 178.218 175.900 -0.063 0.000 1.180 99 Y CA 0.028 58.083 58.100 -0.075 0.000 1.244 99 Y CB 0.051 38.453 38.460 -0.097 0.000 1.125 99 Y HN 0.393 nan 8.280 nan 0.000 0.524 100 T N -2.862 111.706 114.554 0.023 0.000 2.929 100 T HA -0.149 4.203 4.350 0.003 0.000 0.271 100 T C 1.348 176.047 174.700 -0.001 0.000 1.085 100 T CA 1.121 63.223 62.100 0.003 0.000 1.125 100 T CB 0.039 68.894 68.868 -0.021 0.000 0.874 100 T HN 0.144 nan 8.240 nan 0.000 0.494 101 Q N 0.833 120.635 119.800 0.004 0.000 2.280 101 Q HA 0.345 4.687 4.340 0.003 0.000 0.201 101 Q C -0.030 175.979 176.000 0.015 0.000 0.890 101 Q CA -0.108 55.696 55.803 0.001 0.000 0.947 101 Q CB -0.086 28.648 28.738 -0.006 0.000 1.081 101 Q HN 0.516 nan 8.270 nan 0.000 0.502 102 N N 1.204 119.926 118.700 0.038 0.000 2.379 102 N HA 0.124 4.866 4.740 0.003 0.000 0.260 102 N C 0.254 175.769 175.510 0.008 0.000 1.254 102 N CA -0.233 52.842 53.050 0.040 0.000 0.958 102 N CB 0.503 39.039 38.487 0.083 0.000 1.208 102 N HN 0.014 nan 8.380 nan 0.000 0.532 103 N N 0.114 118.817 118.700 0.005 0.000 2.381 103 N HA 0.228 4.969 4.740 0.003 0.000 0.254 103 N C -0.234 175.265 175.510 -0.019 0.000 1.264 103 N CA -0.096 52.948 53.050 -0.010 0.000 0.942 103 N CB 0.667 39.151 38.487 -0.005 0.000 1.190 103 N HN 0.344 nan 8.380 nan 0.000 0.495 104 I N 1.231 121.785 120.570 -0.027 0.000 2.331 104 I HA 0.071 4.243 4.170 0.003 0.000 0.292 104 I C 0.901 177.046 176.117 0.045 0.000 0.998 104 I CA -0.390 60.891 61.300 -0.032 0.000 1.267 104 I CB 0.292 38.241 38.000 -0.085 0.000 1.386 104 I HN 0.351 nan 8.210 nan 0.000 0.476 105 H N 9.161 128.229 119.070 -0.003 0.000 2.897 105 H HA 0.083 4.639 4.556 -0.000 0.000 0.347 105 H C -1.482 173.896 175.328 0.083 0.000 1.068 105 H CA -0.715 55.355 56.048 0.037 0.000 1.426 105 H CB 1.561 31.346 29.762 0.039 0.000 1.410 105 H HN 0.345 nan 8.280 nan 0.000 0.597 106 P HA -0.124 nan 4.420 nan 0.000 0.220 106 P C 0.709 178.122 177.300 0.189 0.000 1.148 106 P CA 0.885 63.997 63.100 0.020 0.000 0.803 106 P CB 0.455 32.093 31.700 -0.103 0.000 0.782 107 N N -0.711 118.247 118.700 0.429 0.000 2.453 107 N HA -0.102 4.640 4.740 0.003 0.000 0.183 107 N C 1.338 176.987 175.510 0.231 0.000 1.041 107 N CA 0.387 53.614 53.050 0.295 0.000 0.900 107 N CB -1.156 37.486 38.487 0.259 0.000 0.961 107 N HN 0.146 nan 8.380 nan 0.000 0.443 108 F N 1.320 121.354 119.950 0.140 0.000 2.126 108 F HA -0.165 4.362 4.527 0.001 0.000 0.299 108 F C 1.981 177.830 175.800 0.081 0.000 1.096 108 F CA 0.893 58.949 58.000 0.093 0.000 1.255 108 F CB -0.288 38.763 39.000 0.085 0.000 0.997 108 F HN -0.188 nan 8.300 nan 0.000 0.479 109 V N 0.298 120.227 119.914 0.026 0.000 2.261 109 V HA -0.261 3.860 4.120 0.003 0.000 0.246 109 V C 2.768 178.803 176.094 -0.098 0.000 1.047 109 V CA 2.081 64.329 62.300 -0.087 0.000 1.015 109 V CB -1.646 30.173 31.823 -0.007 0.000 0.642 109 V HN 0.520 nan 8.190 nan 0.000 0.446 110 G N -0.494 108.289 108.800 -0.029 0.000 2.418 110 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 110 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 110 G C 1.235 176.121 174.900 -0.023 0.000 1.158 110 G CA 1.047 46.142 45.100 -0.008 0.000 0.771 110 G HN 0.511 nan 8.290 nan 0.000 0.545 111 D N 0.343 120.713 120.400 -0.051 0.000 2.117 111 D HA -0.054 4.588 4.640 0.003 0.000 0.198 111 D C 2.341 178.581 176.300 -0.099 0.000 0.982 111 D CA 0.985 54.953 54.000 -0.054 0.000 0.828 111 D CB -0.111 40.675 40.800 -0.024 0.000 0.967 111 D HN 0.194 nan 8.370 nan 0.000 0.464 112 K N 0.621 120.867 120.400 -0.257 0.000 2.097 112 K HA 0.038 4.360 4.320 0.003 0.000 0.205 112 K C 2.002 178.651 176.600 0.081 0.000 1.050 112 K CA 0.831 57.001 56.287 -0.196 0.000 0.938 112 K CB -0.242 31.953 32.500 -0.508 0.000 0.718 112 K HN -0.118 nan 8.250 nan 0.000 0.442 113 S N 0.639 116.404 115.700 0.108 0.000 2.402 113 S HA -0.067 4.405 4.470 0.003 0.000 0.229 113 S C 1.499 176.184 174.600 0.142 0.000 1.021 113 S CA 1.026 59.348 58.200 0.203 0.000 0.974 113 S CB -0.159 63.125 63.200 0.141 0.000 0.800 113 S HN 0.231 nan 8.310 nan 0.000 0.484 114 K N 1.763 122.206 120.400 0.071 0.000 2.057 114 K HA -0.029 4.292 4.320 0.003 0.000 0.206 114 K C 2.008 178.630 176.600 0.038 0.000 1.050 114 K CA 1.072 57.388 56.287 0.048 0.000 0.935 114 K CB -0.710 31.805 32.500 0.025 0.000 0.715 114 K HN 0.563 nan 8.250 nan 0.000 0.439 115 E N 0.043 120.263 120.200 0.032 0.000 2.051 115 E HA -0.190 4.161 4.350 0.003 0.000 0.192 115 E C 1.913 178.508 176.600 -0.008 0.000 0.991 115 E CA 0.905 57.311 56.400 0.010 0.000 0.799 115 E CB -0.205 29.504 29.700 0.015 0.000 0.748 115 E HN 0.234 nan 8.360 nan 0.000 0.449 116 F N 1.638 121.479 119.950 -0.181 0.000 2.161 116 F HA -0.211 4.318 4.527 0.003 0.000 0.300 116 F C 2.547 178.220 175.800 -0.212 0.000 1.089 116 F CA 1.864 59.669 58.000 -0.324 0.000 1.282 116 F CB -0.342 38.252 39.000 -0.678 0.000 1.010 116 F HN 0.113 nan 8.300 nan 0.000 0.485 117 S N -0.026 115.706 115.700 0.052 0.000 2.474 117 S HA -0.162 4.310 4.470 0.003 0.000 0.235 117 S C 1.887 176.431 174.600 -0.093 0.000 0.997 117 S CA 0.824 59.026 58.200 0.003 0.000 0.949 117 S CB -0.612 62.624 63.200 0.061 0.000 0.766 117 S HN 0.529 nan 8.310 nan 0.000 0.517 118 R N 0.168 120.601 120.500 -0.111 0.000 2.297 118 R HA 0.377 4.719 4.340 0.003 0.000 0.197 118 R C 0.173 176.375 176.300 -0.164 0.000 0.943 118 R CA -0.047 55.987 56.100 -0.110 0.000 1.038 118 R CB -0.192 30.063 30.300 -0.074 0.000 0.957 118 R HN 0.406 nan 8.270 nan 0.000 0.484 119 L N 0.197 121.257 121.223 -0.272 0.000 2.453 119 L HA 0.195 4.537 4.340 0.003 0.000 0.261 119 L C 1.158 177.872 176.870 -0.261 0.000 1.179 119 L CA -0.448 54.211 54.840 -0.302 0.000 0.813 119 L CB 0.436 42.195 42.059 -0.500 0.000 1.110 119 L HN 0.111 nan 8.230 nan 0.000 0.466 120 G N 0.274 108.952 108.800 -0.204 0.000 2.594 120 G HA2 0.049 4.011 3.960 0.003 0.000 0.243 120 G HA3 0.049 4.011 3.960 0.003 0.000 0.243 120 G C 0.626 175.404 174.900 -0.204 0.000 1.229 120 G CA -0.354 44.647 45.100 -0.165 0.000 0.843 120 G HN 0.817 nan 8.290 nan 0.000 0.578 121 K N -0.224 120.079 120.400 -0.162 0.000 2.063 121 K HA -0.122 4.199 4.320 0.003 0.000 0.208 121 K C 2.170 178.660 176.600 -0.184 0.000 1.048 121 K CA 1.576 57.760 56.287 -0.172 0.000 0.928 121 K CB 0.008 32.438 32.500 -0.116 0.000 0.713 121 K HN 0.500 nan 8.250 nan 0.000 0.442 122 E N 0.554 120.671 120.200 -0.138 0.000 2.110 122 E HA -0.213 4.139 4.350 0.003 0.000 0.193 122 E C 1.892 178.414 176.600 -0.130 0.000 0.988 122 E CA 1.195 57.527 56.400 -0.114 0.000 0.804 122 E CB -0.053 29.605 29.700 -0.070 0.000 0.745 122 E HN 0.370 nan 8.360 nan 0.000 0.458 123 E N 0.557 120.662 120.200 -0.158 0.000 2.208 123 E HA -0.055 4.297 4.350 0.003 0.000 0.193 123 E C 2.007 178.455 176.600 -0.253 0.000 0.988 123 E CA 0.672 56.970 56.400 -0.170 0.000 0.828 123 E CB -0.125 29.471 29.700 -0.173 0.000 0.763 123 E HN 0.184 nan 8.360 nan 0.000 0.478 124 M N -0.538 118.832 119.600 -0.383 0.000 2.086 124 M HA -0.163 4.319 4.480 0.003 0.000 0.261 124 M C 2.314 178.540 176.300 -0.122 0.000 1.067 124 M CA 1.725 56.700 55.300 -0.542 0.000 1.116 124 M CB -0.308 31.942 32.600 -0.583 0.000 1.348 124 M HN 0.204 nan 8.290 nan 0.000 0.407 125 M N -0.244 119.234 119.600 -0.203 0.000 2.108 125 M HA -0.178 4.303 4.480 0.003 0.000 0.261 125 M C 2.464 178.791 176.300 0.045 0.000 1.066 125 M CA 1.827 56.988 55.300 -0.232 0.000 1.107 125 M CB -0.642 31.717 32.600 -0.400 0.000 1.356 125 M HN 0.380 nan 8.290 nan 0.000 0.406 126 A N 0.111 122.936 122.820 0.008 0.000 1.902 126 A HA -0.219 4.103 4.320 0.003 0.000 0.217 126 A C 1.959 179.588 177.584 0.074 0.000 1.181 126 A CA 2.159 54.225 52.037 0.047 0.000 0.623 126 A CB -0.689 18.312 19.000 0.003 0.000 0.818 126 A HN 0.487 nan 8.150 nan 0.000 0.443 127 E N -0.094 120.150 120.200 0.074 0.000 2.106 127 E HA -0.146 4.206 4.350 0.003 0.000 0.192 127 E C 1.910 178.636 176.600 0.210 0.000 0.984 127 E CA 1.673 58.151 56.400 0.131 0.000 0.806 127 E CB -0.433 29.351 29.700 0.139 0.000 0.750 127 E HN 0.628 nan 8.360 nan 0.000 0.458 128 M N -0.238 119.558 119.600 0.326 0.000 2.086 128 M HA -0.140 4.342 4.480 0.003 0.000 0.261 128 M C 2.245 178.656 176.300 0.185 0.000 1.067 128 M CA 1.462 56.992 55.300 0.382 0.000 1.116 128 M CB -0.327 32.594 32.600 0.536 0.000 1.348 128 M HN 0.165 nan 8.290 nan 0.000 0.407 129 L N -0.497 120.851 121.223 0.209 0.000 2.083 129 L HA -0.224 4.117 4.340 0.003 0.000 0.209 129 L C 2.588 179.478 176.870 0.033 0.000 1.083 129 L CA 1.031 55.954 54.840 0.139 0.000 0.752 129 L CB -0.656 41.502 42.059 0.165 0.000 0.899 129 L HN 0.312 nan 8.230 nan 0.000 0.433 130 Q N 0.659 120.467 119.800 0.014 0.000 2.181 130 Q HA -0.175 4.167 4.340 0.003 0.000 0.205 130 Q C 2.021 177.958 176.000 -0.104 0.000 0.980 130 Q CA 1.589 57.378 55.803 -0.023 0.000 0.862 130 Q CB 0.004 28.741 28.738 -0.001 0.000 0.905 130 Q HN 0.324 nan 8.270 nan 0.000 0.429 131 R N -1.519 118.827 120.500 -0.257 0.000 2.310 131 R HA 0.204 4.546 4.340 0.003 0.000 0.202 131 R C 0.741 176.770 176.300 -0.451 0.000 0.933 131 R CA 0.538 56.321 56.100 -0.529 0.000 1.054 131 R CB 0.277 29.858 30.300 -1.198 0.000 0.985 131 R HN 0.379 nan 8.270 nan 0.000 0.489 132 G N 0.947 109.642 108.800 -0.176 0.000 2.147 132 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 132 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 132 G C -0.074 174.961 174.900 0.226 0.000 1.005 132 G CA -0.192 44.922 45.100 0.022 0.000 0.713 132 G HN 0.126 nan 8.290 nan 0.000 0.515 133 F N 0.619 120.619 119.950 0.083 0.000 2.370 133 F HA 0.690 5.219 4.527 0.003 0.000 0.319 133 F C 0.950 176.811 175.800 0.101 0.000 1.129 133 F CA -1.614 56.436 58.000 0.083 0.000 1.109 133 F CB 0.702 39.768 39.000 0.109 0.000 1.262 133 F HN 0.170 nan 8.300 nan 0.000 0.534 134 E N -0.239 120.126 120.200 0.275 0.000 2.281 134 E HA 0.531 4.883 4.350 0.003 0.000 0.262 134 E C -1.689 175.031 176.600 0.201 0.000 0.933 134 E CA -0.768 55.706 56.400 0.123 0.000 0.809 134 E CB 2.841 32.553 29.700 0.020 0.000 1.242 134 E HN 0.518 nan 8.360 nan 0.000 0.418 135 Y N -1.684 118.678 120.300 0.102 0.000 2.625 135 Y HA 0.508 5.060 4.550 0.003 0.000 0.338 135 Y C -0.941 174.998 175.900 0.064 0.000 1.123 135 Y CA -1.371 56.783 58.100 0.091 0.000 1.046 135 Y CB 0.892 39.425 38.460 0.120 0.000 1.299 135 Y HN 0.231 nan 8.280 nan 0.000 0.464 136 N N 1.480 120.335 118.700 0.258 0.000 2.492 136 N HA 0.133 4.875 4.740 0.003 0.000 0.289 136 N C 0.464 176.126 175.510 0.253 0.000 1.133 136 N CA -0.464 52.680 53.050 0.156 0.000 0.961 136 N CB 1.484 40.037 38.487 0.110 0.000 1.186 136 N HN 0.764 nan 8.380 nan 0.000 0.493 137 E N 0.557 120.852 120.200 0.158 0.000 2.118 137 E HA -0.134 4.218 4.350 0.003 0.000 0.195 137 E C 1.494 178.166 176.600 0.120 0.000 0.992 137 E CA 1.247 57.741 56.400 0.158 0.000 0.804 137 E CB -0.269 29.485 29.700 0.091 0.000 0.741 137 E HN 0.662 nan 8.360 nan 0.000 0.458 138 S N 0.693 116.449 115.700 0.093 0.000 2.515 138 S HA -0.054 4.418 4.470 0.003 0.000 0.231 138 S C 0.511 175.152 174.600 0.069 0.000 0.987 138 S CA -0.046 58.194 58.200 0.067 0.000 0.936 138 S CB -0.060 63.170 63.200 0.051 0.000 0.766 138 S HN -0.055 nan 8.310 nan 0.000 0.528 139 D N 3.980 124.438 120.400 0.097 0.000 2.434 139 D HA 0.180 4.822 4.640 0.003 0.000 0.252 139 D C 0.843 177.174 176.300 0.053 0.000 1.185 139 D CA 0.497 54.547 54.000 0.084 0.000 0.886 139 D CB 1.164 42.037 40.800 0.122 0.000 1.148 139 D HN 0.522 nan 8.370 nan 0.000 0.483 140 T N -0.339 114.239 114.554 0.040 0.000 2.726 140 T HA 0.116 4.468 4.350 0.003 0.000 0.294 140 T C 1.371 176.085 174.700 0.023 0.000 1.013 140 T CA -0.493 61.621 62.100 0.024 0.000 0.996 140 T CB 1.199 70.080 68.868 0.021 0.000 1.016 140 T HN 0.208 nan 8.240 nan 0.000 0.529 141 K N 0.115 120.518 120.400 0.005 0.000 2.063 141 K HA -0.122 4.200 4.320 0.003 0.000 0.208 141 K C 2.607 179.234 176.600 0.045 0.000 1.048 141 K CA 1.871 58.160 56.287 0.003 0.000 0.928 141 K CB -0.777 31.705 32.500 -0.029 0.000 0.713 141 K HN 0.647 nan 8.250 nan 0.000 0.442 142 T N 1.543 116.119 114.554 0.038 0.000 2.720 142 T HA -0.198 4.154 4.350 0.003 0.000 0.268 142 T C 1.854 176.593 174.700 0.066 0.000 1.037 142 T CA 1.453 63.583 62.100 0.049 0.000 1.144 142 T CB -0.149 68.738 68.868 0.033 0.000 0.864 142 T HN 0.326 nan 8.240 nan 0.000 0.444 143 Q N 0.158 119.995 119.800 0.062 0.000 2.123 143 Q HA 0.090 4.432 4.340 0.003 0.000 0.199 143 Q C 2.417 178.478 176.000 0.101 0.000 0.966 143 Q CA 0.886 56.731 55.803 0.069 0.000 0.845 143 Q CB -0.301 28.473 28.738 0.061 0.000 0.907 143 Q HN 0.467 nan 8.270 nan 0.000 0.439 144 L N 0.257 121.555 121.223 0.125 0.000 2.046 144 L HA -0.208 4.134 4.340 0.003 0.000 0.208 144 L C 2.260 179.299 176.870 0.281 0.000 1.077 144 L CA 1.032 55.991 54.840 0.199 0.000 0.747 144 L CB -0.429 41.740 42.059 0.184 0.000 0.896 144 L HN 0.258 nan 8.230 nan 0.000 0.432 145 I N -0.017 120.728 120.570 0.291 0.000 2.179 145 I HA -0.295 3.876 4.170 0.003 0.000 0.242 145 I C 2.814 179.006 176.117 0.125 0.000 1.088 145 I CA 1.322 62.787 61.300 0.274 0.000 1.357 145 I CB -0.499 37.644 38.000 0.238 0.000 1.051 145 I HN 0.194 nan 8.210 nan 0.000 0.409 146 A N -0.429 122.444 122.820 0.089 0.000 1.933 146 A HA -0.228 4.094 4.320 0.003 0.000 0.218 146 A C 2.488 180.072 177.584 -0.000 0.000 1.175 146 A CA 2.174 54.233 52.037 0.036 0.000 0.628 146 A CB -0.773 18.244 19.000 0.029 0.000 0.814 146 A HN 0.397 nan 8.150 nan 0.000 0.444 147 S N -1.516 114.200 115.700 0.026 0.000 2.368 147 S HA -0.148 4.324 4.470 0.003 0.000 0.224 147 S C 1.759 176.306 174.600 -0.088 0.000 1.029 147 S CA 1.499 59.693 58.200 -0.010 0.000 0.988 147 S CB -0.533 62.707 63.200 0.066 0.000 0.838 147 S HN 0.598 nan 8.310 nan 0.000 0.462 148 F N 2.402 122.214 119.950 -0.230 0.000 2.095 148 F HA -0.078 4.450 4.527 0.002 0.000 0.298 148 F C 2.262 177.866 175.800 -0.326 0.000 1.104 148 F CA 2.268 60.043 58.000 -0.375 0.000 1.232 148 F CB -0.516 37.862 39.000 -1.036 0.000 0.987 148 F HN 0.161 nan 8.300 nan 0.000 0.475 149 K N 0.592 120.854 120.400 -0.231 0.000 2.032 149 K HA -0.275 4.047 4.320 0.003 0.000 0.209 149 K C 2.383 178.804 176.600 -0.299 0.000 1.048 149 K CA 1.888 58.025 56.287 -0.251 0.000 0.927 149 K CB -0.329 32.133 32.500 -0.063 0.000 0.712 149 K HN 0.320 nan 8.250 nan 0.000 0.441 150 K N 0.534 120.786 120.400 -0.247 0.000 2.026 150 K HA -0.196 4.126 4.320 0.003 0.000 0.208 150 K C 2.156 178.545 176.600 -0.352 0.000 1.048 150 K CA 1.788 57.935 56.287 -0.233 0.000 0.929 150 K CB 0.007 32.407 32.500 -0.168 0.000 0.713 150 K HN 0.255 nan 8.250 nan 0.000 0.439 151 Q N 0.332 119.798 119.800 -0.557 0.000 2.119 151 Q HA -0.162 4.180 4.340 0.003 0.000 0.201 151 Q C 2.161 177.605 176.000 -0.927 0.000 0.972 151 Q CA 1.143 56.403 55.803 -0.905 0.000 0.847 151 Q CB -0.101 27.734 28.738 -1.505 0.000 0.903 151 Q HN 0.253 nan 8.270 nan 0.000 0.433 152 L N 1.072 121.823 121.223 -0.786 0.000 1.994 152 L HA -0.200 4.142 4.340 0.003 0.000 0.208 152 L C 2.418 179.183 176.870 -0.175 0.000 1.071 152 L CA 1.824 56.450 54.840 -0.356 0.000 0.745 152 L CB -0.451 41.259 42.059 -0.582 0.000 0.892 152 L HN 0.050 nan 8.230 nan 0.000 0.431 153 R N -0.315 120.064 120.500 -0.202 0.000 2.096 153 R HA -0.267 4.075 4.340 0.003 0.000 0.240 153 R C 2.485 178.737 176.300 -0.081 0.000 1.139 153 R CA 2.215 58.255 56.100 -0.100 0.000 0.952 153 R CB -0.295 29.946 30.300 -0.100 0.000 0.854 153 R HN 0.394 nan 8.270 nan 0.000 0.436 154 K N 0.160 120.481 120.400 -0.131 0.000 2.057 154 K HA -0.127 4.195 4.320 0.003 0.000 0.207 154 K C 2.038 178.609 176.600 -0.048 0.000 1.049 154 K CA 1.891 58.120 56.287 -0.097 0.000 0.931 154 K CB -0.114 32.305 32.500 -0.135 0.000 0.714 154 K HN 0.308 nan 8.250 nan 0.000 0.440 155 S N 0.235 115.916 115.700 -0.032 0.000 2.447 155 S HA -0.083 4.389 4.470 0.003 0.000 0.233 155 S C 1.674 176.309 174.600 0.058 0.000 1.006 155 S CA 0.821 59.059 58.200 0.064 0.000 0.957 155 S CB -0.249 63.085 63.200 0.223 0.000 0.773 155 S HN 0.338 nan 8.310 nan 0.000 0.507 156 L N 0.352 121.601 121.223 0.043 0.000 2.607 156 L HA 0.305 4.647 4.340 0.003 0.000 0.228 156 L C 1.393 178.274 176.870 0.018 0.000 1.123 156 L CA -0.218 54.647 54.840 0.042 0.000 0.890 156 L CB -0.231 41.872 42.059 0.074 0.000 1.103 156 L HN 0.254 nan 8.230 nan 0.000 0.468 157 K N 0.000 120.403 120.400 0.006 0.000 2.780 157 K HA 0.000 4.322 4.320 0.003 0.000 0.191 157 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 157 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543