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 2f98_1_B DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE H 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.275 176.300 -0.042 0.000 0.893 1 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 1 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 2 S N 2.419 118.090 115.700 -0.049 0.000 2.481 2 S HA 0.108 4.577 4.470 -0.001 0.000 0.276 2 S C 1.134 175.677 174.600 -0.095 0.000 1.247 2 S CA -0.173 57.981 58.200 -0.076 0.000 1.053 2 S CB 0.822 63.977 63.200 -0.074 0.000 0.925 2 S HN 0.462 nan 8.310 nan 0.000 0.491 3 E N 3.993 124.120 120.200 -0.120 0.000 2.152 3 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 3 E C 1.807 178.289 176.600 -0.196 0.000 0.983 3 E CA 0.970 57.297 56.400 -0.123 0.000 0.818 3 E CB -0.045 29.593 29.700 -0.104 0.000 0.758 3 E HN 0.785 nan 8.360 nan 0.000 0.467 4 Q N 0.380 119.960 119.800 -0.367 0.000 2.050 4 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 4 Q C 2.388 178.259 176.000 -0.215 0.000 0.980 4 Q CA 1.106 56.492 55.803 -0.696 0.000 0.840 4 Q CB -0.129 28.048 28.738 -0.936 0.000 0.898 4 Q HN 0.286 nan 8.270 nan 0.000 0.424 5 I N 0.520 121.017 120.570 -0.122 0.000 2.226 5 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 5 I C 2.414 178.516 176.117 -0.025 0.000 1.100 5 I CA 0.871 62.155 61.300 -0.027 0.000 1.374 5 I CB -0.402 37.583 38.000 -0.024 0.000 1.057 5 I HN 0.171 nan 8.210 nan 0.000 0.413 6 A N 0.823 123.613 122.820 -0.050 0.000 1.902 6 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 6 A C 2.554 180.093 177.584 -0.075 0.000 1.181 6 A CA 1.915 53.919 52.037 -0.054 0.000 0.623 6 A CB -0.815 18.154 19.000 -0.052 0.000 0.818 6 A HN 0.435 nan 8.150 nan 0.000 0.443 7 A N -0.676 122.126 122.820 -0.030 0.000 1.902 7 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 7 A C 2.207 179.716 177.584 -0.125 0.000 1.181 7 A CA 1.800 53.818 52.037 -0.032 0.000 0.623 7 A CB -0.851 18.310 19.000 0.268 0.000 0.818 7 A HN 0.404 nan 8.150 nan 0.000 0.443 8 V N -0.139 119.797 119.914 0.037 0.000 2.427 8 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 8 V C 2.566 178.618 176.094 -0.070 0.000 1.051 8 V CA 2.007 64.306 62.300 -0.001 0.000 1.048 8 V CB -0.787 31.093 31.823 0.095 0.000 0.666 8 V HN 0.512 nan 8.190 nan 0.000 0.456 9 R N -0.206 120.251 120.500 -0.071 0.000 2.115 9 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 9 R C 2.515 178.742 176.300 -0.122 0.000 1.111 9 R CA 1.206 57.265 56.100 -0.069 0.000 0.976 9 R CB -0.261 30.010 30.300 -0.049 0.000 0.870 9 R HN 0.500 nan 8.270 nan 0.000 0.445 10 R N 0.222 120.560 120.500 -0.271 0.000 2.075 10 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 10 R C 2.355 178.414 176.300 -0.402 0.000 1.126 10 R CA 1.284 57.139 56.100 -0.407 0.000 0.963 10 R CB -0.290 29.561 30.300 -0.748 0.000 0.858 10 R HN 0.218 nan 8.270 nan 0.000 0.435 11 M N 0.894 120.200 119.600 -0.490 0.000 2.082 11 M HA -0.200 4.279 4.480 -0.001 0.000 0.258 11 M C 1.982 178.440 176.300 0.264 0.000 1.069 11 M CA 1.821 57.095 55.300 -0.043 0.000 1.102 11 M CB -0.045 32.502 32.600 -0.089 0.000 1.336 11 M HN 0.022 nan 8.290 nan 0.000 0.404 12 V N 0.629 120.646 119.914 0.173 0.000 2.287 12 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 12 V C 2.266 178.502 176.094 0.236 0.000 1.053 12 V CA 2.311 64.760 62.300 0.249 0.000 1.027 12 V CB -0.971 30.907 31.823 0.092 0.000 0.646 12 V HN 0.508 nan 8.190 nan 0.000 0.447 13 E N 0.269 120.538 120.200 0.115 0.000 2.153 13 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 13 E C 2.141 178.811 176.600 0.116 0.000 0.988 13 E CA 1.301 57.755 56.400 0.091 0.000 0.811 13 E CB -0.505 29.215 29.700 0.033 0.000 0.746 13 E HN 0.544 nan 8.360 nan 0.000 0.466 14 A N -0.371 122.533 122.820 0.140 0.000 1.883 14 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 14 A C 2.055 179.657 177.584 0.030 0.000 1.186 14 A CA 1.710 53.810 52.037 0.105 0.000 0.624 14 A CB -1.091 18.041 19.000 0.219 0.000 0.822 14 A HN 0.442 nan 8.150 nan 0.000 0.444 15 Y N 0.422 120.795 120.300 0.122 0.000 2.274 15 Y HA -0.210 4.340 4.550 -0.001 0.000 0.290 15 Y C 2.581 178.529 175.900 0.080 0.000 1.145 15 Y CA 1.389 59.543 58.100 0.090 0.000 1.203 15 Y CB -0.243 38.300 38.460 0.137 0.000 0.984 15 Y HN 0.326 nan 8.280 nan 0.000 0.533 16 N N -0.726 118.111 118.700 0.229 0.000 2.135 16 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 16 N C 2.002 177.565 175.510 0.088 0.000 1.027 16 N CA 2.113 55.246 53.050 0.137 0.000 0.849 16 N CB -0.780 37.769 38.487 0.103 0.000 1.002 16 N HN 0.447 nan 8.380 nan 0.000 0.425 17 T N -3.377 111.221 114.554 0.073 0.000 3.035 17 T HA 0.216 4.565 4.350 -0.001 0.000 0.259 17 T C 1.438 176.161 174.700 0.038 0.000 1.078 17 T CA 0.930 63.058 62.100 0.047 0.000 1.132 17 T CB -0.020 68.872 68.868 0.041 0.000 0.900 17 T HN 0.301 nan 8.240 nan 0.000 0.480 18 G N 1.329 110.150 108.800 0.036 0.000 2.143 18 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.248 18 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.248 18 G C -0.113 174.783 174.900 -0.007 0.000 0.991 18 G CA 0.138 45.242 45.100 0.006 0.000 0.689 18 G HN 0.656 nan 8.290 nan 0.000 0.522 19 K N 0.734 121.141 120.400 0.011 0.000 2.263 19 K HA 0.540 4.859 4.320 -0.001 0.000 0.272 19 K C 1.048 177.667 176.600 0.032 0.000 1.033 19 K CA 0.251 56.549 56.287 0.019 0.000 0.884 19 K CB 0.964 33.483 32.500 0.032 0.000 1.107 19 K HN 0.267 nan 8.250 nan 0.000 0.460 20 T N -1.879 112.680 114.554 0.008 0.000 3.145 20 T HA 0.072 4.421 4.350 -0.001 0.000 0.281 20 T C 0.585 175.284 174.700 -0.002 0.000 1.003 20 T CA -0.351 61.754 62.100 0.008 0.000 0.901 20 T CB 0.132 68.967 68.868 -0.055 0.000 1.112 20 T HN 0.277 nan 8.240 nan 0.000 0.535 21 D N 3.270 123.672 120.400 0.004 0.000 2.182 21 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 21 D C 1.583 177.874 176.300 -0.016 0.000 0.986 21 D CA 1.485 55.481 54.000 -0.007 0.000 0.847 21 D CB -0.054 40.747 40.800 0.002 0.000 0.942 21 D HN 0.719 nan 8.370 nan 0.000 0.467 22 D N -0.057 120.344 120.400 0.001 0.000 2.368 22 D HA -0.060 4.579 4.640 -0.001 0.000 0.218 22 D C 1.835 178.064 176.300 -0.118 0.000 1.112 22 D CA 0.063 54.056 54.000 -0.011 0.000 0.834 22 D CB -0.378 40.458 40.800 0.059 0.000 0.953 22 D HN 0.201 nan 8.370 nan 0.000 0.505 23 V N -1.646 118.144 119.914 -0.208 0.000 2.720 23 V HA -0.064 4.055 4.120 -0.001 0.000 0.256 23 V C 2.447 178.148 176.094 -0.655 0.000 1.082 23 V CA 1.303 63.249 62.300 -0.591 0.000 1.101 23 V CB -1.205 30.450 31.823 -0.280 0.000 0.693 23 V HN 0.205 nan 8.190 nan 0.000 0.479 24 A N 0.701 123.323 122.820 -0.329 0.000 2.076 24 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 24 A C 1.814 179.264 177.584 -0.222 0.000 1.160 24 A CA 1.887 53.775 52.037 -0.248 0.000 0.653 24 A CB -0.757 18.156 19.000 -0.144 0.000 0.801 24 A HN 0.591 nan 8.150 nan 0.000 0.455 25 D N -1.338 118.943 120.400 -0.197 0.000 2.178 25 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 25 D C 1.328 177.636 176.300 0.015 0.000 0.980 25 D CA 1.981 55.952 54.000 -0.048 0.000 0.842 25 D CB -0.248 40.598 40.800 0.077 0.000 0.948 25 D HN 0.887 nan 8.370 nan 0.000 0.472 26 Y N -2.111 118.142 120.300 -0.079 0.000 2.499 26 Y HA 0.362 4.911 4.550 -0.001 0.000 0.253 26 Y C 0.113 175.906 175.900 -0.178 0.000 1.105 26 Y CA -0.702 57.348 58.100 -0.083 0.000 1.240 26 Y CB 0.520 38.936 38.460 -0.073 0.000 1.289 26 Y HN -0.289 nan 8.280 nan 0.000 0.534 27 I N 3.335 123.632 120.570 -0.456 0.000 2.321 27 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 27 I C 0.216 176.241 176.117 -0.153 0.000 0.998 27 I CA -0.851 60.210 61.300 -0.398 0.000 1.227 27 I CB 0.257 37.836 38.000 -0.701 0.000 1.368 27 I HN 0.316 nan 8.210 nan 0.000 0.466 28 H N 8.799 127.827 119.070 -0.070 0.000 2.897 28 H HA 0.062 4.617 4.556 -0.001 0.000 0.347 28 H C -1.622 173.726 175.328 0.034 0.000 1.068 28 H CA -0.769 55.291 56.048 0.019 0.000 1.426 28 H CB 1.507 31.342 29.762 0.121 0.000 1.410 28 H HN 0.286 nan 8.280 nan 0.000 0.597 29 P HA -0.162 nan 4.420 nan 0.000 0.217 29 P C 0.100 177.525 177.300 0.208 0.000 1.148 29 P CA 1.738 64.845 63.100 0.012 0.000 0.834 29 P CB 0.185 31.828 31.700 -0.097 0.000 0.783 30 E N -2.532 117.969 120.200 0.500 0.000 2.437 30 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 30 E C -0.084 176.527 176.600 0.017 0.000 1.029 30 E CA -0.625 55.919 56.400 0.240 0.000 0.948 30 E CB -0.530 29.310 29.700 0.234 0.000 1.082 30 E HN 0.317 nan 8.360 nan 0.000 0.456 31 Y N 2.143 122.429 120.300 -0.023 0.000 2.810 31 Y HA 0.022 4.571 4.550 -0.001 0.000 0.332 31 Y C -0.159 175.664 175.900 -0.127 0.000 1.243 31 Y CA -0.002 58.021 58.100 -0.128 0.000 1.537 31 Y CB 0.332 38.764 38.460 -0.047 0.000 1.265 31 Y HN 0.041 nan 8.280 nan 0.000 0.572 32 M N 6.886 126.055 119.600 -0.719 0.000 2.393 32 M HA 0.360 4.839 4.480 -0.001 0.000 0.299 32 M C -2.152 173.614 176.300 -0.890 0.000 1.103 32 M CA -0.840 54.102 55.300 -0.597 0.000 0.910 32 M CB 1.564 33.981 32.600 -0.305 0.000 1.659 32 M HN 0.707 nan 8.290 nan 0.000 0.445 33 N N 5.492 123.852 118.700 -0.567 0.000 2.524 33 N HA 0.489 5.228 4.740 -0.001 0.000 0.261 33 N C -2.373 172.978 175.510 -0.264 0.000 0.998 33 N CA -1.814 50.969 53.050 -0.445 0.000 0.915 33 N CB 2.043 40.374 38.487 -0.261 0.000 1.187 33 N HN 0.441 nan 8.380 nan 0.000 0.507 34 P HA -0.022 nan 4.420 nan 0.000 0.222 34 P C 1.197 178.444 177.300 -0.088 0.000 1.147 34 P CA 0.676 63.703 63.100 -0.121 0.000 0.790 34 P CB 0.159 31.827 31.700 -0.052 0.000 0.780 35 G N 0.385 109.128 108.800 -0.095 0.000 2.470 35 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 35 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 35 G C 1.232 176.140 174.900 0.012 0.000 1.121 35 G CA 1.438 46.519 45.100 -0.032 0.000 0.766 35 G HN 0.442 nan 8.290 nan 0.000 0.553 36 T N -1.537 113.018 114.554 0.002 0.000 3.134 36 T HA 0.347 4.696 4.350 -0.001 0.000 0.260 36 T C 2.021 176.708 174.700 -0.021 0.000 1.027 36 T CA -0.369 61.801 62.100 0.116 0.000 0.913 36 T CB 0.153 69.084 68.868 0.105 0.000 1.046 36 T HN 0.130 nan 8.240 nan 0.000 0.553 37 L N 0.982 122.135 121.223 -0.116 0.000 2.127 37 L HA -0.096 4.243 4.340 -0.001 0.000 0.211 37 L C 2.868 179.586 176.870 -0.254 0.000 1.089 37 L CA 1.721 56.475 54.840 -0.143 0.000 0.757 37 L CB -0.471 41.516 42.059 -0.121 0.000 0.899 37 L HN 0.427 nan 8.230 nan 0.000 0.434 38 E N 0.199 120.095 120.200 -0.508 0.000 2.204 38 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 38 E C 1.750 177.930 176.600 -0.699 0.000 0.990 38 E CA 1.354 57.298 56.400 -0.760 0.000 0.821 38 E CB 0.049 28.983 29.700 -1.276 0.000 0.750 38 E HN 0.565 nan 8.360 nan 0.000 0.477 39 F N -0.845 119.044 119.950 -0.100 0.000 2.717 39 F HA 0.258 4.784 4.527 -0.002 0.000 0.297 39 F C 0.780 176.548 175.800 -0.054 0.000 1.113 39 F CA -0.021 57.922 58.000 -0.097 0.000 1.319 39 F CB 1.300 40.194 39.000 -0.177 0.000 1.097 39 F HN -0.169 nan 8.300 nan 0.000 0.595 40 T N -1.061 113.534 114.554 0.069 0.000 2.957 40 T HA 0.255 4.604 4.350 -0.001 0.000 0.336 40 T C 0.172 174.885 174.700 0.021 0.000 1.462 40 T CA -0.230 61.905 62.100 0.058 0.000 1.073 40 T CB 1.177 70.094 68.868 0.081 0.000 1.319 40 T HN -0.035 nan 8.240 nan 0.000 0.485 41 S N 2.901 118.615 115.700 0.023 0.000 2.540 41 S HA 0.388 4.857 4.470 -0.001 0.000 0.218 41 S C 0.740 175.355 174.600 0.026 0.000 0.977 41 S CA -0.483 57.726 58.200 0.014 0.000 0.918 41 S CB -0.464 62.742 63.200 0.010 0.000 0.806 41 S HN 0.625 nan 8.310 nan 0.000 0.496 42 L N 1.857 123.105 121.223 0.041 0.000 2.482 42 L HA 0.359 4.698 4.340 -0.001 0.000 0.273 42 L C 1.051 177.963 176.870 0.069 0.000 1.228 42 L CA -0.001 54.870 54.840 0.053 0.000 0.827 42 L CB 0.319 42.413 42.059 0.060 0.000 1.099 42 L HN 0.224 nan 8.230 nan 0.000 0.494 43 R N -0.138 120.411 120.500 0.081 0.000 2.869 43 R HA 0.608 4.947 4.340 -0.001 0.000 0.263 43 R C -0.132 176.255 176.300 0.145 0.000 1.066 43 R CA -0.088 56.081 56.100 0.115 0.000 0.960 43 R CB 1.891 32.235 30.300 0.073 0.000 1.221 43 R HN 0.820 nan 8.270 nan 0.000 0.474 44 G N 1.162 110.091 108.800 0.215 0.000 2.645 44 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 44 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 44 G C -1.936 172.980 174.900 0.026 0.000 1.322 44 G CA -0.261 44.928 45.100 0.147 0.000 0.898 44 G HN 0.427 nan 8.290 nan 0.000 0.573 45 P HA -0.038 nan 4.420 nan 0.000 0.217 45 P C 1.592 178.866 177.300 -0.043 0.000 1.148 45 P CA 1.965 64.992 63.100 -0.122 0.000 0.834 45 P CB -0.040 31.584 31.700 -0.126 0.000 0.783 46 E N -1.199 118.996 120.200 -0.008 0.000 2.106 46 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 46 E C 1.838 178.456 176.600 0.030 0.000 0.984 46 E CA 0.615 57.019 56.400 0.007 0.000 0.806 46 E CB -0.581 29.129 29.700 0.017 0.000 0.750 46 E HN 0.120 nan 8.360 nan 0.000 0.458 47 L N 0.325 121.597 121.223 0.081 0.000 2.027 47 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 47 L C 2.064 179.013 176.870 0.133 0.000 1.074 47 L CA 1.563 56.487 54.840 0.140 0.000 0.745 47 L CB -0.587 41.627 42.059 0.259 0.000 0.898 47 L HN 0.076 nan 8.230 nan 0.000 0.433 48 F N 0.605 120.487 119.950 -0.114 0.000 2.126 48 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 48 F C 2.272 177.989 175.800 -0.139 0.000 1.096 48 F CA 1.672 59.538 58.000 -0.222 0.000 1.255 48 F CB -0.728 37.913 39.000 -0.599 0.000 0.997 48 F HN 0.181 nan 8.300 nan 0.000 0.479 49 A N 0.213 122.918 122.820 -0.192 0.000 1.930 49 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 49 A C 2.381 179.859 177.584 -0.177 0.000 1.175 49 A CA 1.578 53.474 52.037 -0.235 0.000 0.627 49 A CB -1.170 17.772 19.000 -0.097 0.000 0.815 49 A HN 0.558 nan 8.150 nan 0.000 0.443 50 I N -0.287 120.234 120.570 -0.082 0.000 2.394 50 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 50 I C 1.982 178.107 176.117 0.013 0.000 1.136 50 I CA 1.384 62.675 61.300 -0.015 0.000 1.425 50 I CB -0.256 37.760 38.000 0.027 0.000 1.079 50 I HN 0.449 nan 8.210 nan 0.000 0.425 51 N N -0.357 118.322 118.700 -0.035 0.000 2.142 51 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 51 N C 1.828 177.379 175.510 0.067 0.000 1.023 51 N CA 1.156 54.224 53.050 0.030 0.000 0.852 51 N CB 0.107 38.624 38.487 0.050 0.000 0.998 51 N HN 0.125 nan 8.380 nan 0.000 0.424 52 V N 1.643 121.418 119.914 -0.232 0.000 2.287 52 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 52 V C 2.388 178.473 176.094 -0.015 0.000 1.053 52 V CA 2.060 64.220 62.300 -0.233 0.000 1.027 52 V CB -0.876 30.588 31.823 -0.599 0.000 0.646 52 V HN 0.355 nan 8.190 nan 0.000 0.447 53 A N -1.287 121.509 122.820 -0.040 0.000 1.933 53 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 53 A C 1.954 179.557 177.584 0.032 0.000 1.175 53 A CA 1.906 53.940 52.037 -0.005 0.000 0.628 53 A CB -0.931 18.059 19.000 -0.015 0.000 0.814 53 A HN 0.740 nan 8.150 nan 0.000 0.444 54 W N 0.501 121.746 121.300 -0.092 0.000 2.335 54 W HA -0.212 4.447 4.660 -0.001 0.000 0.311 54 W C 2.049 178.469 176.519 -0.165 0.000 1.213 54 W CA 2.422 59.688 57.345 -0.132 0.000 1.274 54 W CB -0.276 29.086 29.460 -0.164 0.000 1.148 54 W HN 0.117 nan 8.180 nan 0.000 0.498 55 V N 0.909 120.976 119.914 0.255 0.000 2.287 55 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 55 V C 2.277 178.371 176.094 -0.001 0.000 1.053 55 V CA 2.413 64.807 62.300 0.156 0.000 1.027 55 V CB -0.983 31.104 31.823 0.439 0.000 0.646 55 V HN 0.051 nan 8.190 nan 0.000 0.447 56 K N 0.280 120.701 120.400 0.036 0.000 2.097 56 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 56 K C 2.172 178.727 176.600 -0.075 0.000 1.049 56 K CA 1.596 57.892 56.287 0.016 0.000 0.933 56 K CB -0.290 32.222 32.500 0.021 0.000 0.717 56 K HN 0.467 nan 8.250 nan 0.000 0.442 57 K N -0.801 119.489 120.400 -0.184 0.000 2.062 57 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 57 K C 1.371 177.761 176.600 -0.349 0.000 1.051 57 K CA 1.744 57.885 56.287 -0.245 0.000 0.941 57 K CB 0.051 32.386 32.500 -0.274 0.000 0.719 57 K HN 0.052 nan 8.250 nan 0.000 0.440 58 T N -0.116 114.051 114.554 -0.646 0.000 3.010 58 T HA 0.063 4.413 4.350 -0.001 0.000 0.252 58 T C 0.705 175.279 174.700 -0.211 0.000 1.047 58 T CA 0.507 62.155 62.100 -0.754 0.000 1.140 58 T CB 0.021 67.768 68.868 -1.867 0.000 0.885 58 T HN 0.104 nan 8.240 nan 0.000 0.464 59 F N 2.449 122.355 119.950 -0.072 0.000 2.653 59 F HA 0.458 4.984 4.527 -0.001 0.000 0.304 59 F C 1.037 176.877 175.800 0.066 0.000 1.092 59 F CA -0.915 57.167 58.000 0.138 0.000 1.279 59 F CB -1.019 38.141 39.000 0.267 0.000 1.044 59 F HN 0.182 nan 8.300 nan 0.000 0.564 60 S N -0.731 115.061 115.700 0.154 0.000 3.386 60 S HA -0.174 4.295 4.470 -0.001 0.000 0.810 60 S C 0.739 175.378 174.600 0.065 0.000 1.062 60 S CA -0.117 58.130 58.200 0.078 0.000 1.151 60 S CB -0.463 62.785 63.200 0.080 0.000 0.758 60 S HN 0.238 nan 8.310 nan 0.000 0.308 61 E N 1.120 121.340 120.200 0.033 0.000 2.209 61 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 61 E C 1.520 178.143 176.600 0.039 0.000 0.993 61 E CA 1.426 57.844 56.400 0.031 0.000 0.819 61 E CB -0.225 29.483 29.700 0.014 0.000 0.745 61 E HN 0.667 nan 8.360 nan 0.000 0.477 62 E N 0.248 120.469 120.200 0.035 0.000 2.502 62 E HA 0.067 4.416 4.350 -0.001 0.000 0.194 62 E C 0.402 177.021 176.600 0.031 0.000 1.062 62 E CA -0.002 56.411 56.400 0.022 0.000 0.867 62 E CB -0.155 29.548 29.700 0.006 0.000 0.888 62 E HN 0.096 nan 8.360 nan 0.000 0.510 63 A N 2.157 125.019 122.820 0.070 0.000 2.546 63 A HA 0.110 4.429 4.320 -0.001 0.000 0.243 63 A C 0.316 177.957 177.584 0.095 0.000 1.063 63 A CA 0.313 52.407 52.037 0.094 0.000 0.757 63 A CB 0.237 19.362 19.000 0.208 0.000 0.991 63 A HN -0.092 nan 8.150 nan 0.000 0.503 64 R N 1.726 122.274 120.500 0.081 0.000 2.686 64 R HA 0.526 4.865 4.340 -0.001 0.000 0.286 64 R C -1.351 175.022 176.300 0.123 0.000 0.969 64 R CA -0.665 55.481 56.100 0.077 0.000 0.898 64 R CB 1.633 31.924 30.300 -0.016 0.000 1.183 64 R HN 0.719 nan 8.270 nan 0.000 0.456 65 L N 2.967 124.256 121.223 0.110 0.000 2.298 65 L HA 0.341 4.680 4.340 -0.001 0.000 0.284 65 L C -0.110 176.808 176.870 0.081 0.000 1.013 65 L CA -0.500 54.398 54.840 0.096 0.000 0.824 65 L CB 1.415 43.504 42.059 0.050 0.000 1.221 65 L HN 0.313 nan 8.230 nan 0.000 0.418 66 E N 3.607 123.872 120.200 0.108 0.000 2.191 66 E HA 0.184 4.534 4.350 -0.001 0.000 0.278 66 E C -0.724 175.915 176.600 0.065 0.000 0.972 66 E CA -0.461 55.984 56.400 0.075 0.000 0.804 66 E CB 2.393 32.148 29.700 0.091 0.000 1.110 66 E HN 0.470 nan 8.360 nan 0.000 0.394 67 E N 2.212 122.435 120.200 0.040 0.000 2.259 67 E HA 0.143 4.492 4.350 -0.001 0.000 0.281 67 E C 0.076 176.701 176.600 0.042 0.000 1.037 67 E CA -0.248 56.172 56.400 0.033 0.000 0.854 67 E CB 0.933 30.645 29.700 0.021 0.000 1.051 67 E HN 0.196 nan 8.360 nan 0.000 0.409 68 V N 3.468 123.411 119.914 0.048 0.000 2.672 68 V HA 0.317 4.437 4.120 -0.001 0.000 0.242 68 V C 0.868 176.987 176.094 0.041 0.000 1.059 68 V CA 0.886 63.215 62.300 0.048 0.000 1.081 68 V CB 0.546 32.403 31.823 0.057 0.000 0.752 68 V HN 0.782 nan 8.190 nan 0.000 0.472 69 G N -0.496 108.331 108.800 0.044 0.000 2.579 69 G HA2 0.624 4.583 3.960 -0.001 0.000 0.292 69 G HA3 0.624 4.583 3.960 -0.001 0.000 0.292 69 G C -1.844 173.085 174.900 0.049 0.000 1.484 69 G CA -0.519 44.606 45.100 0.042 0.000 0.813 69 G HN 0.025 nan 8.290 nan 0.000 0.515 70 I N 1.192 121.790 120.570 0.047 0.000 2.571 70 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 70 I C -0.681 175.469 176.117 0.056 0.000 1.115 70 I CA -0.873 60.461 61.300 0.056 0.000 1.045 70 I CB 2.340 40.368 38.000 0.046 0.000 1.238 70 I HN 0.668 nan 8.210 nan 0.000 0.424 71 E N 5.965 126.208 120.200 0.072 0.000 2.320 71 E HA 0.620 4.969 4.350 -0.001 0.000 0.264 71 E C -1.363 175.291 176.600 0.091 0.000 0.923 71 E CA -0.815 55.626 56.400 0.069 0.000 0.796 71 E CB 2.990 32.728 29.700 0.064 0.000 1.262 71 E HN 0.677 nan 8.360 nan 0.000 0.428 72 E N 0.662 120.911 120.200 0.081 0.000 2.367 72 E HA 0.648 4.997 4.350 -0.001 0.000 0.273 72 E C -1.222 175.441 176.600 0.105 0.000 0.903 72 E CA -1.083 55.380 56.400 0.105 0.000 0.764 72 E CB 2.516 32.252 29.700 0.059 0.000 1.252 72 E HN 0.415 nan 8.360 nan 0.000 0.446 73 R N 2.315 122.909 120.500 0.157 0.000 2.569 73 R HA 0.536 4.875 4.340 -0.001 0.000 0.293 73 R C -0.233 176.194 176.300 0.212 0.000 1.186 73 R CA 0.609 56.795 56.100 0.145 0.000 0.956 73 R CB 0.994 31.366 30.300 0.119 0.000 1.196 73 R HN 1.016 nan 8.270 nan 0.000 0.444 74 A N 2.929 125.837 122.820 0.146 0.000 5.295 74 A HA -0.331 3.988 4.320 -0.001 0.000 0.313 74 A C 0.303 177.972 177.584 0.143 0.000 1.912 74 A CA 1.505 53.631 52.037 0.148 0.000 0.714 74 A CB -1.593 17.528 19.000 0.202 0.000 1.319 74 A HN 0.881 nan 8.150 nan 0.000 0.375 75 D N -0.960 119.553 120.400 0.189 0.000 2.352 75 D HA 0.350 4.989 4.640 -0.001 0.000 0.236 75 D C -0.166 176.195 176.300 0.102 0.000 1.148 75 D CA 0.324 54.371 54.000 0.078 0.000 0.844 75 D CB -0.492 40.308 40.800 0.001 0.000 0.933 75 D HN 0.496 nan 8.370 nan 0.000 0.507 76 W N -0.136 121.308 121.300 0.240 0.000 2.736 76 W HA 0.571 5.231 4.660 -0.000 0.000 0.335 76 W C -0.792 175.848 176.519 0.201 0.000 1.059 76 W CA -0.966 56.539 57.345 0.266 0.000 1.226 76 W CB 2.012 31.573 29.460 0.169 0.000 1.416 76 W HN -0.371 nan 8.180 nan 0.000 0.505 77 V N 3.326 123.537 119.914 0.494 0.000 2.656 77 V HA 0.556 4.675 4.120 -0.001 0.000 0.307 77 V C -0.445 175.826 176.094 0.296 0.000 1.051 77 V CA -1.329 61.171 62.300 0.333 0.000 0.893 77 V CB 1.831 33.850 31.823 0.326 0.000 0.999 77 V HN 0.511 nan 8.190 nan 0.000 0.426 78 R N 3.258 123.885 120.500 0.210 0.000 2.393 78 R HA 0.805 5.145 4.340 -0.001 0.000 0.315 78 R C -0.870 175.517 176.300 0.145 0.000 0.952 78 R CA -0.351 55.853 56.100 0.175 0.000 0.842 78 R CB 1.682 32.065 30.300 0.139 0.000 1.163 78 R HN 0.842 nan 8.270 nan 0.000 0.450 79 A N 5.159 128.073 122.820 0.156 0.000 2.331 79 A HA 0.523 4.843 4.320 -0.001 0.000 0.320 79 A C -0.687 176.979 177.584 0.137 0.000 1.138 79 A CA -0.849 51.257 52.037 0.116 0.000 0.790 79 A CB 0.994 20.031 19.000 0.062 0.000 1.206 79 A HN 0.822 nan 8.150 nan 0.000 0.470 80 R N 2.076 122.639 120.500 0.105 0.000 2.215 80 R HA 0.618 4.957 4.340 -0.001 0.000 0.336 80 R C -0.966 175.386 176.300 0.087 0.000 0.996 80 R CA -0.043 56.124 56.100 0.112 0.000 0.847 80 R CB 0.799 31.154 30.300 0.092 0.000 1.127 80 R HN 0.689 nan 8.270 nan 0.000 0.465 81 L N 1.831 123.115 121.223 0.102 0.000 2.283 81 L HA 0.738 5.077 4.340 -0.001 0.000 0.259 81 L C -0.677 176.245 176.870 0.086 0.000 1.027 81 L CA -1.452 53.430 54.840 0.070 0.000 0.828 81 L CB 2.179 44.236 42.059 -0.003 0.000 1.380 81 L HN 0.191 nan 8.230 nan 0.000 0.425 82 V N 1.802 121.770 119.914 0.090 0.000 2.577 82 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 82 V C -0.771 175.379 176.094 0.094 0.000 1.042 82 V CA -0.476 61.865 62.300 0.068 0.000 0.872 82 V CB 2.219 34.096 31.823 0.090 0.000 0.998 82 V HN 0.439 nan 8.190 nan 0.000 0.423 83 L N 5.565 126.788 121.223 -0.001 0.000 2.289 83 L HA 0.632 4.971 4.340 -0.001 0.000 0.285 83 L C -1.225 175.531 176.870 -0.191 0.000 1.049 83 L CA 0.180 55.027 54.840 0.013 0.000 0.804 83 L CB 0.827 42.918 42.059 0.053 0.000 1.195 83 L HN 0.573 nan 8.230 nan 0.000 0.428 84 Y N 3.756 123.922 120.300 -0.224 0.000 2.393 84 Y HA 0.808 5.357 4.550 -0.001 0.000 0.341 84 Y C 0.654 176.224 175.900 -0.549 0.000 0.988 84 Y CA -0.185 57.680 58.100 -0.392 0.000 1.078 84 Y CB 2.309 40.635 38.460 -0.222 0.000 1.203 84 Y HN 0.781 nan 8.280 nan 0.000 0.453 85 G N 1.989 110.266 108.800 -0.872 0.000 2.548 85 G HA2 0.580 4.540 3.960 -0.001 0.000 0.301 85 G HA3 0.580 4.540 3.960 -0.001 0.000 0.301 85 G C -2.259 172.284 174.900 -0.596 0.000 1.349 85 G CA -1.117 43.560 45.100 -0.706 0.000 0.792 85 G HN 0.514 nan 8.290 nan 0.000 0.481 86 R N -0.420 120.049 120.500 -0.052 0.000 2.628 86 R HA 0.392 4.732 4.340 -0.001 0.000 0.288 86 R C -1.102 175.471 176.300 0.456 0.000 0.980 86 R CA -0.740 55.470 56.100 0.184 0.000 0.891 86 R CB 1.447 31.807 30.300 0.101 0.000 1.188 86 R HN 0.749 nan 8.270 nan 0.000 0.450 87 H N 4.838 124.146 119.070 0.397 0.000 3.067 87 H HA 0.165 4.721 4.556 -0.001 0.000 0.265 87 H C 0.520 175.962 175.328 0.191 0.000 1.234 87 H CA -0.163 56.102 56.048 0.362 0.000 1.452 87 H CB 0.746 30.653 29.762 0.242 0.000 1.527 87 H HN 0.455 nan 8.280 nan 0.000 0.486 88 V N 1.876 121.851 119.914 0.102 0.000 3.477 88 V HA 0.486 4.605 4.120 -0.001 0.000 0.297 88 V C 0.781 176.797 176.094 -0.131 0.000 1.433 88 V CA 0.326 62.591 62.300 -0.059 0.000 1.052 88 V CB 0.613 32.437 31.823 0.003 0.000 0.895 88 V HN 0.619 nan 8.190 nan 0.000 0.438 89 G N -0.079 108.638 108.800 -0.138 0.000 2.533 89 G HA2 0.570 4.530 3.960 -0.001 0.000 0.304 89 G HA3 0.570 4.530 3.960 -0.001 0.000 0.304 89 G C -1.100 173.761 174.900 -0.065 0.000 1.263 89 G CA -0.721 44.285 45.100 -0.157 0.000 0.964 89 G HN 0.236 nan 8.290 nan 0.000 0.479 90 E N -0.306 119.885 120.200 -0.015 0.000 2.481 90 E HA 0.302 4.651 4.350 -0.001 0.000 0.263 90 E C -0.052 176.651 176.600 0.171 0.000 0.992 90 E CA 0.442 56.908 56.400 0.111 0.000 0.938 90 E CB 0.445 30.220 29.700 0.125 0.000 0.933 90 E HN 0.448 nan 8.360 nan 0.000 0.453 91 M N 4.670 124.428 119.600 0.265 0.000 2.255 91 M HA 0.198 4.677 4.480 -0.001 0.000 0.275 91 M C -0.758 175.655 176.300 0.187 0.000 1.050 91 M CA -0.715 54.747 55.300 0.270 0.000 0.978 91 M CB 1.582 34.357 32.600 0.292 0.000 1.761 91 M HN 0.519 nan 8.290 nan 0.000 0.479 92 V N 2.347 122.333 119.914 0.120 0.000 5.043 92 V HA -0.172 3.947 4.120 -0.001 0.000 0.267 92 V C 0.757 176.914 176.094 0.105 0.000 0.597 92 V CA 1.573 63.929 62.300 0.093 0.000 0.703 92 V CB -2.897 28.990 31.823 0.105 0.000 0.558 92 V HN 2.094 nan 8.190 nan 0.000 1.038 93 G N -0.858 108.027 108.800 0.142 0.000 2.148 93 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 93 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 93 G C -0.061 174.986 174.900 0.245 0.000 0.981 93 G CA 0.463 45.746 45.100 0.304 0.000 0.670 93 G HN 1.207 nan 8.290 nan 0.000 0.528 94 M N 1.038 120.775 119.600 0.228 0.000 2.238 94 M HA 0.646 5.125 4.480 -0.001 0.000 0.350 94 M C 0.816 177.256 176.300 0.234 0.000 1.138 94 M CA -0.081 55.361 55.300 0.238 0.000 1.040 94 M CB 1.739 34.498 32.600 0.265 0.000 1.639 94 M HN 0.440 nan 8.290 nan 0.000 0.451 95 A N 4.987 127.912 122.820 0.176 0.000 2.520 95 A HA 0.377 4.696 4.320 -0.001 0.000 0.235 95 A C -2.330 175.279 177.584 0.042 0.000 1.065 95 A CA -0.986 51.111 52.037 0.100 0.000 0.764 95 A CB -0.854 18.190 19.000 0.074 0.000 1.002 95 A HN 0.476 nan 8.150 nan 0.000 0.502 96 P HA 0.066 nan 4.420 nan 0.000 0.265 96 P C 0.801 177.927 177.300 -0.289 0.000 1.193 96 P CA 0.506 63.274 63.100 -0.554 0.000 0.765 96 P CB 0.447 31.928 31.700 -0.366 0.000 0.823 97 T N -1.545 112.851 114.554 -0.263 0.000 3.044 97 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 97 T C 1.415 176.131 174.700 0.026 0.000 1.081 97 T CA 0.520 62.642 62.100 0.036 0.000 1.040 97 T CB -0.740 68.254 68.868 0.211 0.000 0.962 97 T HN 0.612 nan 8.240 nan 0.000 0.506 98 G N 2.220 111.009 108.800 -0.017 0.000 2.166 98 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 98 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 98 G C 0.146 175.103 174.900 0.096 0.000 0.986 98 G CA -0.130 44.990 45.100 0.033 0.000 0.683 98 G HN 0.594 nan 8.290 nan 0.000 0.527 99 R N -0.226 120.372 120.500 0.164 0.000 2.308 99 R HA 0.455 4.794 4.340 -0.001 0.000 0.305 99 R C 0.959 177.402 176.300 0.237 0.000 1.053 99 R CA -0.638 55.565 56.100 0.173 0.000 0.957 99 R CB 0.873 31.271 30.300 0.162 0.000 1.022 99 R HN 0.298 nan 8.270 nan 0.000 0.461 100 L N 4.402 125.712 121.223 0.145 0.000 2.461 100 L HA 0.220 4.559 4.340 -0.001 0.000 0.272 100 L C 0.016 176.982 176.870 0.160 0.000 1.197 100 L CA 0.396 55.289 54.840 0.088 0.000 0.836 100 L CB 0.091 42.165 42.059 0.026 0.000 1.105 100 L HN 0.539 nan 8.230 nan 0.000 0.477 101 F N 0.471 120.380 119.950 -0.068 0.000 2.693 101 F HA 0.678 5.204 4.527 -0.001 0.000 0.309 101 F C -0.811 174.863 175.800 -0.210 0.000 1.129 101 F CA -0.877 57.043 58.000 -0.132 0.000 0.948 101 F CB 1.760 40.660 39.000 -0.166 0.000 1.315 101 F HN 0.256 nan 8.300 nan 0.000 0.447 102 S N 0.593 116.209 115.700 -0.141 0.000 2.546 102 S HA 0.846 5.316 4.470 -0.001 0.000 0.272 102 S C -1.014 173.475 174.600 -0.185 0.000 1.140 102 S CA 0.091 58.038 58.200 -0.423 0.000 0.920 102 S CB 1.458 64.171 63.200 -0.811 0.000 1.083 102 S HN 1.705 nan 8.310 nan 0.000 0.476 103 G N 2.750 111.453 108.800 -0.161 0.000 2.731 103 G HA2 0.535 4.494 3.960 -0.001 0.000 0.298 103 G HA3 0.535 4.494 3.960 -0.001 0.000 0.298 103 G C -1.384 173.472 174.900 -0.072 0.000 1.424 103 G CA -0.699 44.353 45.100 -0.080 0.000 1.029 103 G HN 0.697 nan 8.290 nan 0.000 0.518 104 E N 0.598 120.772 120.200 -0.043 0.000 2.418 104 E HA 0.258 4.607 4.350 -0.001 0.000 0.261 104 E C -0.105 176.517 176.600 0.036 0.000 1.070 104 E CA 0.389 56.793 56.400 0.007 0.000 0.931 104 E CB 0.694 30.407 29.700 0.023 0.000 0.954 104 E HN 0.439 nan 8.360 nan 0.000 0.439 105 Q N 1.420 121.279 119.800 0.097 0.000 2.389 105 Q HA 0.469 4.809 4.340 -0.001 0.000 0.277 105 Q C -0.878 175.262 176.000 0.233 0.000 1.082 105 Q CA -0.852 55.040 55.803 0.149 0.000 0.810 105 Q CB 2.154 31.029 28.738 0.228 0.000 1.374 105 Q HN 0.382 nan 8.270 nan 0.000 0.422 106 I N 1.834 122.542 120.570 0.231 0.000 2.404 106 I HA 0.393 4.562 4.170 -0.001 0.000 0.293 106 I C -0.321 175.857 176.117 0.101 0.000 0.992 106 I CA -0.406 61.043 61.300 0.248 0.000 1.149 106 I CB 1.358 39.562 38.000 0.339 0.000 1.315 106 I HN 0.533 nan 8.210 nan 0.000 0.446 107 H N 5.920 125.016 119.070 0.044 0.000 2.529 107 H HA 0.455 5.010 4.556 -0.001 0.000 0.348 107 H C -1.186 174.169 175.328 0.044 0.000 1.079 107 H CA -0.918 55.159 56.048 0.048 0.000 1.198 107 H CB 3.062 32.921 29.762 0.161 0.000 1.521 107 H HN 0.188 nan 8.280 nan 0.000 0.514 108 L N 4.546 125.835 121.223 0.109 0.000 2.325 108 L HA 0.285 4.624 4.340 -0.001 0.000 0.281 108 L C -0.843 176.217 176.870 0.318 0.000 1.004 108 L CA -0.579 54.374 54.840 0.187 0.000 0.823 108 L CB 1.436 43.527 42.059 0.053 0.000 1.236 108 L HN 0.434 nan 8.230 nan 0.000 0.415 109 L N 3.574 125.012 121.223 0.357 0.000 2.356 109 L HA 0.396 4.735 4.340 -0.001 0.000 0.277 109 L C -0.539 176.437 176.870 0.177 0.000 0.996 109 L CA -0.658 54.296 54.840 0.190 0.000 0.822 109 L CB 1.342 43.421 42.059 0.033 0.000 1.256 109 L HN 0.555 nan 8.230 nan 0.000 0.413 110 H N 3.046 121.942 119.070 -0.289 0.000 2.488 110 H HA 0.499 5.055 4.556 -0.001 0.000 0.322 110 H C -1.224 173.841 175.328 -0.440 0.000 1.078 110 H CA -0.415 55.148 56.048 -0.809 0.000 1.260 110 H CB 0.792 29.816 29.762 -1.230 0.000 1.425 110 H HN 0.247 nan 8.280 nan 0.000 0.471 111 F N 4.293 123.880 119.950 -0.605 0.000 2.404 111 F HA 0.436 4.962 4.527 -0.002 0.000 0.339 111 F C -0.240 175.180 175.800 -0.633 0.000 1.105 111 F CA -0.405 57.340 58.000 -0.425 0.000 1.087 111 F CB 1.241 40.103 39.000 -0.230 0.000 1.143 111 F HN 0.234 nan 8.300 nan 0.000 0.491 112 V N 2.831 122.585 119.914 -0.267 0.000 2.709 112 V HA 0.268 4.388 4.120 -0.001 0.000 0.308 112 V C -0.670 175.428 176.094 0.006 0.000 1.062 112 V CA -1.189 60.935 62.300 -0.294 0.000 0.901 112 V CB 1.859 33.278 31.823 -0.674 0.000 1.003 112 V HN 0.789 nan 8.190 nan 0.000 0.425 113 D N 3.357 123.764 120.400 0.011 0.000 2.811 113 D HA -0.203 4.436 4.640 -0.001 0.000 0.231 113 D C 1.298 177.655 176.300 0.095 0.000 1.157 113 D CA 1.746 55.788 54.000 0.068 0.000 0.716 113 D CB -1.116 39.755 40.800 0.119 0.000 1.077 113 D HN 1.562 nan 8.370 nan 0.000 0.428 114 G N -0.727 108.144 108.800 0.118 0.000 2.155 114 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.257 114 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.257 114 G C 0.275 175.367 174.900 0.321 0.000 0.983 114 G CA 1.051 46.250 45.100 0.165 0.000 0.676 114 G HN 0.529 nan 8.290 nan 0.000 0.528 115 K N -0.874 119.713 120.400 0.312 0.000 2.395 115 K HA 0.665 4.984 4.320 -0.001 0.000 0.247 115 K C 0.108 176.639 176.600 -0.116 0.000 0.973 115 K CA -1.222 55.179 56.287 0.189 0.000 0.828 115 K CB 1.807 34.377 32.500 0.116 0.000 1.272 115 K HN 0.095 nan 8.250 nan 0.000 0.439 116 I N 2.842 123.191 120.570 -0.369 0.000 2.505 116 I HA -0.057 4.112 4.170 -0.001 0.000 0.287 116 I C 1.408 177.491 176.117 -0.056 0.000 1.104 116 I CA 0.366 61.336 61.300 -0.550 0.000 1.387 116 I CB 0.188 37.914 38.000 -0.457 0.000 1.404 116 I HN 0.694 nan 8.210 nan 0.000 0.528 117 H N 6.523 125.445 119.070 -0.246 0.000 2.481 117 H HA 0.178 4.734 4.556 -0.001 0.000 0.291 117 H C -0.078 175.165 175.328 -0.142 0.000 1.009 117 H CA 0.337 56.270 56.048 -0.192 0.000 1.282 117 H CB 0.825 30.341 29.762 -0.410 0.000 1.457 117 H HN 0.563 nan 8.280 nan 0.000 0.525 118 H N -0.286 118.652 119.070 -0.220 0.000 2.637 118 H HA 0.252 4.808 4.556 -0.001 0.000 0.363 118 H C -1.456 173.812 175.328 -0.101 0.000 1.131 118 H CA -0.446 55.470 56.048 -0.220 0.000 1.183 118 H CB 1.676 31.420 29.762 -0.031 0.000 1.637 118 H HN 0.437 nan 8.280 nan 0.000 0.531 119 H N 4.273 122.979 119.070 -0.607 0.000 3.018 119 H HA 0.301 4.856 4.556 -0.001 0.000 0.334 119 H C -1.060 174.063 175.328 -0.340 0.000 0.983 119 H CA -0.721 55.157 56.048 -0.285 0.000 1.363 119 H CB 1.328 30.989 29.762 -0.170 0.000 1.668 119 H HN 0.546 nan 8.280 nan 0.000 0.513 120 R N 4.304 124.795 120.500 -0.016 0.000 2.562 120 R HA 0.225 4.564 4.340 -0.001 0.000 0.298 120 R C -1.523 174.533 176.300 -0.406 0.000 0.961 120 R CA -0.637 55.300 56.100 -0.272 0.000 0.881 120 R CB 1.194 31.330 30.300 -0.273 0.000 1.159 120 R HN 0.771 nan 8.270 nan 0.000 0.450 121 D N 3.188 123.254 120.400 -0.558 0.000 2.732 121 D HA 0.196 4.835 4.640 -0.001 0.000 0.229 121 D C -1.086 174.943 176.300 -0.452 0.000 1.152 121 D CA -0.556 53.029 54.000 -0.691 0.000 0.854 121 D CB 1.183 41.378 40.800 -1.009 0.000 1.590 121 D HN 0.441 nan 8.370 nan 0.000 0.468 122 W N 1.961 123.124 121.300 -0.228 0.000 2.394 122 W HA 0.327 4.987 4.660 0.000 0.000 0.312 122 W C -2.520 173.848 176.519 -0.252 0.000 0.981 122 W CA -2.167 55.085 57.345 -0.155 0.000 1.519 122 W CB 0.855 30.282 29.460 -0.056 0.000 1.304 122 W HN 0.158 nan 8.180 nan 0.000 0.412 123 P HA -0.064 nan 4.420 nan 0.000 0.270 123 P C 0.225 177.296 177.300 -0.380 0.000 1.223 123 P CA 0.152 63.008 63.100 -0.406 0.000 0.785 123 P CB 1.021 32.258 31.700 -0.771 0.000 0.923 124 D N 0.760 121.030 120.400 -0.217 0.000 2.551 124 D HA 0.025 4.664 4.640 -0.001 0.000 0.223 124 D C 0.582 176.812 176.300 -0.116 0.000 1.144 124 D CA 0.083 54.011 54.000 -0.119 0.000 1.025 124 D CB -0.797 39.971 40.800 -0.053 0.000 1.085 124 D HN 0.267 nan 8.370 nan 0.000 0.506 125 Y N 1.050 121.339 120.300 -0.017 0.000 2.081 125 Y HA -0.285 4.264 4.550 -0.002 0.000 0.280 125 Y C 2.412 178.294 175.900 -0.030 0.000 1.163 125 Y CA 1.349 59.423 58.100 -0.043 0.000 1.135 125 Y CB -0.099 38.322 38.460 -0.065 0.000 0.970 125 Y HN 0.364 nan 8.280 nan 0.000 0.498 126 Q N -0.649 119.235 119.800 0.140 0.000 2.079 126 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 126 Q C 2.660 178.717 176.000 0.095 0.000 0.974 126 Q CA 1.147 57.013 55.803 0.106 0.000 0.840 126 Q CB -0.529 28.242 28.738 0.056 0.000 0.898 126 Q HN 0.601 nan 8.270 nan 0.000 0.430 127 G N 0.144 108.972 108.800 0.046 0.000 2.418 127 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 127 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 127 G C 1.393 176.301 174.900 0.013 0.000 1.158 127 G CA 1.349 46.461 45.100 0.020 0.000 0.771 127 G HN 0.253 nan 8.290 nan 0.000 0.545 128 T N -0.151 114.399 114.554 -0.007 0.000 2.708 128 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 128 T C 1.993 176.659 174.700 -0.057 0.000 1.037 128 T CA 1.319 63.368 62.100 -0.084 0.000 1.146 128 T CB -0.360 68.364 68.868 -0.240 0.000 0.865 128 T HN 0.308 nan 8.240 nan 0.000 0.435 129 Y N 2.299 122.528 120.300 -0.119 0.000 2.165 129 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 129 Y C 2.456 178.310 175.900 -0.076 0.000 1.155 129 Y CA 1.255 59.292 58.100 -0.105 0.000 1.164 129 Y CB -0.228 38.184 38.460 -0.080 0.000 0.978 129 Y HN 0.057 nan 8.280 nan 0.000 0.513 130 R N -0.255 120.215 120.500 -0.049 0.000 2.083 130 R HA -0.220 4.119 4.340 -0.001 0.000 0.237 130 R C 2.257 178.495 176.300 -0.105 0.000 1.137 130 R CA 2.022 58.057 56.100 -0.109 0.000 0.951 130 R CB -0.491 29.791 30.300 -0.029 0.000 0.851 130 R HN 0.483 nan 8.270 nan 0.000 0.434 131 Q N 0.449 120.219 119.800 -0.050 0.000 2.226 131 Q HA -0.076 4.263 4.340 -0.001 0.000 0.204 131 Q C 1.842 177.834 176.000 -0.014 0.000 0.975 131 Q CA 0.882 56.678 55.803 -0.010 0.000 0.866 131 Q CB 0.012 28.779 28.738 0.049 0.000 0.915 131 Q HN 0.373 nan 8.270 nan 0.000 0.440 132 L N -0.604 120.573 121.223 -0.077 0.000 2.610 132 L HA 0.070 4.409 4.340 -0.001 0.000 0.232 132 L C 1.084 177.896 176.870 -0.097 0.000 1.149 132 L CA 0.435 55.238 54.840 -0.062 0.000 0.872 132 L CB -0.396 41.602 42.059 -0.101 0.000 0.992 132 L HN 0.416 nan 8.230 nan 0.000 0.447 133 G N 0.365 109.079 108.800 -0.145 0.000 2.143 133 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.248 133 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.248 133 G C 0.232 174.964 174.900 -0.279 0.000 0.991 133 G CA 0.186 45.200 45.100 -0.145 0.000 0.689 133 G HN 0.584 nan 8.290 nan 0.000 0.522 134 E N -1.193 118.641 120.200 -0.610 0.000 2.210 134 E HA -0.177 4.173 4.350 -0.001 0.000 0.201 134 E C -1.799 174.420 176.600 -0.635 0.000 1.339 134 E CA 0.658 56.360 56.400 -1.164 0.000 0.699 134 E CB -1.126 28.135 29.700 -0.733 0.000 1.126 134 E HN 0.649 nan 8.360 nan 0.000 0.355 135 P HA -0.026 nan 4.420 nan 0.000 0.269 135 P C -0.239 177.102 177.300 0.068 0.000 1.209 135 P CA 0.250 63.353 63.100 0.005 0.000 0.776 135 P CB 0.426 32.197 31.700 0.117 0.000 0.876 136 W N 3.502 124.875 121.300 0.122 0.000 2.272 136 W HA 0.272 4.931 4.660 -0.001 0.000 0.318 136 W C -1.390 175.205 176.519 0.127 0.000 1.255 136 W CA -1.462 55.961 57.345 0.130 0.000 1.200 136 W CB -0.486 29.025 29.460 0.086 0.000 1.170 136 W HN 0.329 nan 8.180 nan 0.000 0.549 137 P HA -0.026 nan 4.420 nan 0.000 0.269 137 P C 0.089 177.527 177.300 0.231 0.000 1.209 137 P CA 0.239 63.487 63.100 0.246 0.000 0.776 137 P CB 0.933 32.751 31.700 0.197 0.000 0.876 138 E N 0.051 120.362 120.200 0.185 0.000 2.340 138 E HA 0.078 4.427 4.350 -0.001 0.000 0.194 138 E C 0.438 177.108 176.600 0.116 0.000 0.996 138 E CA 0.016 56.498 56.400 0.137 0.000 0.869 138 E CB 0.222 29.988 29.700 0.110 0.000 0.835 138 E HN 0.419 nan 8.360 nan 0.000 0.493 139 T N 0.035 114.677 114.554 0.147 0.000 2.853 139 T HA 0.097 4.446 4.350 -0.001 0.000 0.311 139 T C -0.603 174.217 174.700 0.199 0.000 1.307 139 T CA -0.564 61.617 62.100 0.135 0.000 1.019 139 T CB 1.918 70.824 68.868 0.063 0.000 1.264 139 T HN 0.238 nan 8.240 nan 0.000 0.497 140 E N 1.371 121.669 120.200 0.164 0.000 2.474 140 E HA 0.275 4.624 4.350 -0.001 0.000 0.194 140 E C 0.163 176.923 176.600 0.267 0.000 1.041 140 E CA 0.073 56.575 56.400 0.170 0.000 0.874 140 E CB -0.052 29.707 29.700 0.100 0.000 0.914 140 E HN 0.738 nan 8.360 nan 0.000 0.498 141 H N 0.000 119.105 119.070 0.059 0.000 2.539 141 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 141 H CA 0.000 56.083 56.048 0.058 0.000 1.023 141 H CB 0.000 29.807 29.762 0.075 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496