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 2wh1_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.631 176.600 0.052 0.000 1.382 2 E CA 0.000 56.497 56.400 0.161 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 Q N 0.827 120.530 119.800 -0.162 0.000 2.294 3 Q HA 0.310 4.650 4.340 0.000 0.000 0.264 3 Q C -1.847 173.724 176.000 -0.715 0.000 0.992 3 Q CA -0.642 55.013 55.803 -0.246 0.000 0.747 3 Q CB 1.584 30.233 28.738 -0.149 0.000 1.262 3 Q HN 0.048 nan 8.270 nan 0.000 0.452 4 Y N 1.946 121.825 120.300 -0.702 0.000 2.404 4 Y HA 0.273 4.823 4.550 0.000 0.000 0.344 4 Y C -0.443 175.418 175.900 -0.066 0.000 0.995 4 Y CA -0.643 57.143 58.100 -0.523 0.000 1.201 4 Y CB 0.208 38.577 38.460 -0.152 0.000 1.151 4 Y HN 0.497 nan 8.280 nan 0.000 0.517 5 Y N 1.443 121.774 120.300 0.051 0.000 2.524 5 Y HA 0.865 5.415 4.550 0.000 0.000 0.344 5 Y C -0.252 175.736 175.900 0.146 0.000 1.012 5 Y CA -1.121 57.070 58.100 0.152 0.000 1.068 5 Y CB 2.305 40.858 38.460 0.155 0.000 1.249 5 Y HN 0.663 nan 8.280 nan 0.000 0.468 6 G N 1.707 109.845 108.800 -1.103 0.000 2.755 6 G HA2 0.446 4.406 3.960 0.000 0.000 0.297 6 G HA3 0.446 4.406 3.960 0.000 0.000 0.297 6 G C -1.814 172.620 174.900 -0.777 0.000 1.441 6 G CA -0.904 43.821 45.100 -0.625 0.000 0.964 6 G HN 0.552 nan 8.290 nan 0.000 0.540 7 T N 0.916 115.329 114.554 -0.234 0.000 2.744 7 T HA 0.620 4.970 4.350 0.000 0.000 0.291 7 T C 0.591 175.275 174.700 -0.027 0.000 0.957 7 T CA -0.015 62.060 62.100 -0.042 0.000 1.002 7 T CB 1.521 70.483 68.868 0.156 0.000 0.919 7 T HN 0.844 nan 8.240 nan 0.000 0.468 8 G N 2.410 111.192 108.800 -0.030 0.000 2.343 8 G HA2 0.645 4.605 3.960 0.000 0.000 0.319 8 G HA3 0.645 4.605 3.960 0.000 0.000 0.319 8 G C -0.724 174.187 174.900 0.019 0.000 1.126 8 G CA -0.671 44.427 45.100 -0.003 0.000 0.889 8 G HN 0.629 nan 8.290 nan 0.000 0.457 9 R N 1.691 122.205 120.500 0.024 0.000 2.518 9 R HA 0.408 4.748 4.340 0.000 0.000 0.287 9 R C -1.225 175.086 176.300 0.019 0.000 1.135 9 R CA -0.721 55.394 56.100 0.025 0.000 0.967 9 R CB 1.372 31.689 30.300 0.030 0.000 1.212 9 R HN 0.534 nan 8.270 nan 0.000 0.422 10 R N 4.007 124.516 120.500 0.015 0.000 2.631 10 R HA 0.132 4.472 4.340 0.000 0.000 0.289 10 R C -1.522 174.779 176.300 0.002 0.000 1.303 10 R CA -0.567 55.537 56.100 0.006 0.000 0.989 10 R CB 1.185 31.486 30.300 0.001 0.000 1.208 10 R HN 0.790 nan 8.270 nan 0.000 0.461 11 K N 3.725 124.126 120.400 0.002 0.000 5.934 11 K HA -0.187 4.133 4.320 0.000 0.000 0.500 11 K C -0.284 176.318 176.600 0.003 0.000 1.231 11 K CA 1.186 57.472 56.287 -0.001 0.000 1.388 11 K CB -0.098 32.397 32.500 -0.008 0.000 1.841 11 K HN 0.802 nan 8.250 nan 0.000 0.357 12 E N -2.223 117.981 120.200 0.007 0.000 2.885 12 E HA -0.277 4.073 4.350 0.000 0.000 0.267 12 E C -0.441 176.168 176.600 0.016 0.000 1.100 12 E CA 1.793 58.199 56.400 0.010 0.000 0.779 12 E CB -1.449 28.255 29.700 0.007 0.000 1.383 12 E HN 0.695 nan 8.360 nan 0.000 0.443 13 A N 0.046 122.876 122.820 0.018 0.000 2.353 13 A HA 0.611 4.931 4.320 0.000 0.000 0.299 13 A C -0.314 177.288 177.584 0.029 0.000 1.089 13 A CA -0.496 51.557 52.037 0.027 0.000 0.736 13 A CB 1.732 20.749 19.000 0.028 0.000 1.195 13 A HN -0.011 nan 8.150 nan 0.000 0.447 14 V N 1.584 121.517 119.914 0.032 0.000 2.487 14 V HA 0.772 4.892 4.120 0.000 0.000 0.298 14 V C 0.304 176.412 176.094 0.023 0.000 1.028 14 V CA -0.311 62.007 62.300 0.030 0.000 0.860 14 V CB 1.486 33.328 31.823 0.032 0.000 0.991 14 V HN 1.267 nan 8.190 nan 0.000 0.427 15 A N 4.830 127.658 122.820 0.013 0.000 2.331 15 A HA 0.803 5.123 4.320 0.000 0.000 0.320 15 A C -0.329 177.224 177.584 -0.052 0.000 1.138 15 A CA -0.772 51.255 52.037 -0.016 0.000 0.790 15 A CB 1.174 20.177 19.000 0.006 0.000 1.206 15 A HN 0.783 nan 8.150 nan 0.000 0.470 16 R N 2.079 122.514 120.500 -0.110 0.000 2.294 16 R HA 0.557 4.897 4.340 0.000 0.000 0.319 16 R C -1.527 174.592 176.300 -0.301 0.000 0.984 16 R CA -0.250 55.777 56.100 -0.123 0.000 0.861 16 R CB 1.128 31.332 30.300 -0.159 0.000 1.104 16 R HN 0.485 nan 8.270 nan 0.000 0.451 17 V N 6.560 126.288 119.914 -0.311 0.000 2.357 17 V HA 0.398 4.518 4.120 0.000 0.000 0.284 17 V C -0.478 175.711 176.094 0.157 0.000 1.018 17 V CA -0.423 61.740 62.300 -0.228 0.000 0.841 17 V CB 1.127 32.808 31.823 -0.237 0.000 0.991 17 V HN 0.653 nan 8.190 nan 0.000 0.437 18 F N 5.235 125.268 119.950 0.138 0.000 2.458 18 F HA 0.624 5.151 4.527 0.000 0.000 0.336 18 F C -0.061 175.826 175.800 0.144 0.000 1.114 18 F CA -0.979 57.162 58.000 0.236 0.000 0.987 18 F CB 1.816 41.024 39.000 0.348 0.000 1.130 18 F HN 0.191 nan 8.300 nan 0.000 0.458 19 L N 3.986 125.387 121.223 0.297 0.000 2.346 19 L HA 0.620 4.960 4.340 0.000 0.000 0.276 19 L C -0.687 176.232 176.870 0.082 0.000 1.006 19 L CA -0.856 54.085 54.840 0.168 0.000 0.817 19 L CB 2.414 44.554 42.059 0.135 0.000 1.272 19 L HN 0.627 nan 8.230 nan 0.000 0.421 20 R N 3.037 123.547 120.500 0.017 0.000 2.500 20 R HA 0.356 4.696 4.340 0.000 0.000 0.299 20 R C -2.653 173.529 176.300 -0.198 0.000 1.038 20 R CA -1.814 54.249 56.100 -0.063 0.000 0.903 20 R CB 1.951 32.243 30.300 -0.012 0.000 1.177 20 R HN 0.247 nan 8.270 nan 0.000 0.455 21 P HA 0.042 nan 4.420 nan 0.000 0.261 21 P C 0.026 177.165 177.300 -0.268 0.000 1.183 21 P CA 0.534 63.319 63.100 -0.525 0.000 0.761 21 P CB 1.004 32.447 31.700 -0.429 0.000 0.785 22 G N 2.564 111.222 108.800 -0.237 0.000 2.498 22 G HA2 -0.045 3.915 3.960 0.000 0.000 0.181 22 G HA3 -0.045 3.915 3.960 0.000 0.000 0.181 22 G C 0.560 175.421 174.900 -0.065 0.000 1.169 22 G CA -0.370 44.661 45.100 -0.115 0.000 0.992 22 G HN 0.379 nan 8.290 nan 0.000 0.490 23 N N 0.178 118.860 118.700 -0.029 0.000 2.000 23 N HA 0.117 4.857 4.740 0.000 0.000 0.198 23 N C 1.640 177.159 175.510 0.015 0.000 1.057 23 N CA 2.050 55.097 53.050 -0.005 0.000 0.858 23 N CB -0.037 38.451 38.487 0.002 0.000 1.057 23 N HN 1.280 nan 8.380 nan 0.000 0.423 24 G N 0.426 109.240 108.800 0.023 0.000 3.259 24 G HA2 -0.160 3.801 3.960 0.000 0.000 0.217 24 G HA3 -0.160 3.801 3.960 0.000 0.000 0.217 24 G C -0.405 174.505 174.900 0.016 0.000 0.993 24 G CA -0.209 44.916 45.100 0.041 0.000 0.836 24 G HN 0.407 nan 8.290 nan 0.000 0.514 25 K N 0.916 121.326 120.400 0.016 0.000 2.559 25 K HA 0.394 4.714 4.320 0.000 0.000 0.279 25 K C -0.475 176.129 176.600 0.008 0.000 0.967 25 K CA 0.192 56.488 56.287 0.015 0.000 1.000 25 K CB 1.221 33.738 32.500 0.027 0.000 0.890 25 K HN 0.146 nan 8.250 nan 0.000 0.501 26 V N 2.077 121.988 119.914 -0.005 0.000 2.735 26 V HA 0.325 4.445 4.120 0.000 0.000 0.310 26 V C -0.453 175.660 176.094 0.031 0.000 1.061 26 V CA -0.802 61.484 62.300 -0.024 0.000 0.913 26 V CB 2.314 34.028 31.823 -0.182 0.000 1.005 26 V HN 1.002 nan 8.190 nan 0.000 0.428 27 T N 2.935 117.508 114.554 0.031 0.000 2.908 27 T HA 0.779 5.129 4.350 0.000 0.000 0.290 27 T C -1.039 173.597 174.700 -0.107 0.000 1.034 27 T CA -0.485 61.622 62.100 0.012 0.000 1.010 27 T CB 1.924 70.854 68.868 0.104 0.000 1.068 27 T HN 0.422 nan 8.240 nan 0.000 0.481 28 V N 2.896 122.701 119.914 -0.182 0.000 2.655 28 V HA 0.352 4.472 4.120 0.000 0.000 0.301 28 V C -0.123 175.722 176.094 -0.415 0.000 1.082 28 V CA -1.119 60.994 62.300 -0.312 0.000 0.899 28 V CB 1.517 33.178 31.823 -0.269 0.000 1.014 28 V HN 0.979 nan 8.190 nan 0.000 0.429 29 N N 2.982 121.430 118.700 -0.420 0.000 2.693 29 N HA -0.198 4.542 4.740 0.000 0.000 0.249 29 N C 0.914 176.282 175.510 -0.238 0.000 1.119 29 N CA 2.033 54.875 53.050 -0.348 0.000 0.717 29 N CB -0.797 37.422 38.487 -0.447 0.000 1.071 29 N HN 1.810 nan 8.380 nan 0.000 0.555 30 G N -0.961 107.743 108.800 -0.160 0.000 2.248 30 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 30 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 30 G C -0.357 174.499 174.900 -0.073 0.000 1.082 30 G CA 0.489 45.561 45.100 -0.047 0.000 0.863 30 G HN 0.743 nan 8.290 nan 0.000 0.495 31 Q N -0.788 118.949 119.800 -0.104 0.000 2.575 31 Q HA 0.398 4.738 4.340 0.000 0.000 0.290 31 Q C -1.559 174.417 176.000 -0.040 0.000 0.963 31 Q CA -0.947 54.810 55.803 -0.076 0.000 0.783 31 Q CB 1.420 30.082 28.738 -0.126 0.000 1.467 31 Q HN 0.173 nan 8.270 nan 0.000 0.402 32 D N 1.162 121.565 120.400 0.005 0.000 2.389 32 D HA 0.008 4.648 4.640 0.000 0.000 0.247 32 D C 0.655 176.989 176.300 0.056 0.000 1.128 32 D CA 0.115 54.144 54.000 0.047 0.000 0.884 32 D CB 0.675 41.507 40.800 0.053 0.000 1.194 32 D HN 0.532 nan 8.370 nan 0.000 0.441 33 F N 4.276 124.180 119.950 -0.076 0.000 2.115 33 F HA -0.238 4.289 4.527 0.000 0.000 0.300 33 F C 1.089 176.857 175.800 -0.052 0.000 1.092 33 F CA 1.487 59.412 58.000 -0.126 0.000 1.245 33 F CB -0.086 38.882 39.000 -0.053 0.000 0.995 33 F HN 0.365 nan 8.300 nan 0.000 0.481 34 N N 0.040 118.770 118.700 0.050 0.000 2.455 34 N HA 0.088 4.828 4.740 0.000 0.000 0.258 34 N C 0.807 176.323 175.510 0.010 0.000 1.158 34 N CA 0.179 53.229 53.050 -0.001 0.000 0.893 34 N CB 0.187 38.727 38.487 0.090 0.000 1.173 34 N HN 0.565 nan 8.380 nan 0.000 0.503 35 E N -1.124 119.076 120.200 0.001 0.000 2.555 35 E HA -0.004 4.346 4.350 0.000 0.000 0.209 35 E C 0.335 176.974 176.600 0.064 0.000 0.847 35 E CA 0.056 56.474 56.400 0.031 0.000 1.438 35 E CB 0.111 29.833 29.700 0.037 0.000 1.420 35 E HN 0.315 nan 8.360 nan 0.000 0.755 36 Y N -0.487 119.724 120.300 -0.148 0.000 2.503 36 Y HA 0.308 4.858 4.550 0.000 0.000 0.277 36 Y C 0.605 176.529 175.900 0.040 0.000 1.102 36 Y CA 0.498 58.505 58.100 -0.154 0.000 1.261 36 Y CB 0.500 38.743 38.460 -0.362 0.000 1.096 36 Y HN -0.009 nan 8.280 nan 0.000 0.546 37 F N 0.726 120.506 119.950 -0.283 0.000 2.668 37 F HA 0.201 4.728 4.527 0.000 0.000 0.301 37 F C 0.804 176.450 175.800 -0.256 0.000 1.106 37 F CA -0.470 57.292 58.000 -0.396 0.000 1.289 37 F CB 0.204 38.860 39.000 -0.574 0.000 1.006 37 F HN -0.111 nan 8.300 nan 0.000 0.535 38 Q N 1.547 121.350 119.800 0.004 0.000 2.371 38 Q HA 0.227 4.567 4.340 0.000 0.000 0.254 38 Q C 0.779 176.764 176.000 -0.025 0.000 1.264 38 Q CA 1.015 56.813 55.803 -0.008 0.000 0.904 38 Q CB -0.015 28.725 28.738 0.004 0.000 1.507 38 Q HN 0.687 nan 8.270 nan 0.000 0.495 39 G N 3.415 112.193 108.800 -0.037 0.000 3.505 39 G HA2 -0.141 3.819 3.960 0.000 0.000 0.210 39 G HA3 -0.141 3.819 3.960 0.000 0.000 0.210 39 G C -0.124 174.734 174.900 -0.069 0.000 1.047 39 G CA -0.422 44.649 45.100 -0.048 0.000 0.884 39 G HN 0.485 nan 8.290 nan 0.000 0.434 40 L N 3.152 124.311 121.223 -0.106 0.000 2.302 40 L HA 0.384 4.724 4.340 0.000 0.000 0.285 40 L C 1.630 178.433 176.870 -0.111 0.000 1.090 40 L CA -0.763 53.995 54.840 -0.136 0.000 0.866 40 L CB 1.458 43.377 42.059 -0.234 0.000 1.244 40 L HN -0.026 nan 8.230 nan 0.000 0.435 41 V N 1.884 121.756 119.914 -0.070 0.000 3.330 41 V HA -0.180 3.940 4.120 0.000 0.000 0.273 41 V C 2.357 178.425 176.094 -0.044 0.000 1.179 41 V CA 1.228 63.504 62.300 -0.041 0.000 1.174 41 V CB -0.968 30.840 31.823 -0.025 0.000 0.794 41 V HN 0.814 nan 8.190 nan 0.000 0.527 42 R N 1.750 122.200 120.500 -0.083 0.000 2.127 42 R HA 0.118 4.458 4.340 0.000 0.000 0.217 42 R C 2.118 178.366 176.300 -0.086 0.000 1.074 42 R CA 1.547 57.596 56.100 -0.085 0.000 0.991 42 R CB -0.793 29.437 30.300 -0.116 0.000 0.895 42 R HN 0.324 nan 8.270 nan 0.000 0.450 43 A N 0.986 123.716 122.820 -0.150 0.000 1.892 43 A HA -0.165 4.156 4.320 0.000 0.000 0.218 43 A C 2.138 179.803 177.584 0.135 0.000 1.188 43 A CA 2.085 54.034 52.037 -0.147 0.000 0.631 43 A CB -1.275 17.517 19.000 -0.346 0.000 0.822 43 A HN 0.446 nan 8.150 nan 0.000 0.447 44 V N -2.564 117.448 119.914 0.163 0.000 3.207 44 V HA -0.092 4.028 4.120 0.000 0.000 0.273 44 V C 2.047 178.266 176.094 0.209 0.000 1.182 44 V CA 1.787 64.253 62.300 0.277 0.000 1.186 44 V CB -1.799 30.128 31.823 0.173 0.000 0.801 44 V HN 0.589 nan 8.190 nan 0.000 0.548 45 A N 0.099 123.011 122.820 0.154 0.000 2.072 45 A HA 0.404 4.724 4.320 0.000 0.000 0.216 45 A C 2.456 180.132 177.584 0.154 0.000 1.156 45 A CA 1.307 53.412 52.037 0.113 0.000 0.701 45 A CB -0.601 18.426 19.000 0.045 0.000 0.816 45 A HN 0.962 nan 8.150 nan 0.000 0.458 46 A N -0.191 122.766 122.820 0.228 0.000 1.940 46 A HA -0.015 4.305 4.320 0.000 0.000 0.219 46 A C 1.127 178.787 177.584 0.128 0.000 1.176 46 A CA 1.172 53.346 52.037 0.228 0.000 0.631 46 A CB -0.448 18.805 19.000 0.421 0.000 0.814 46 A HN 0.372 nan 8.150 nan 0.000 0.446 47 L N 0.245 121.515 121.223 0.079 0.000 2.919 47 L HA 0.239 4.579 4.340 0.000 0.000 0.242 47 L C 1.194 178.082 176.870 0.030 0.000 1.366 47 L CA 0.715 55.538 54.840 -0.029 0.000 1.212 47 L CB -0.702 41.301 42.059 -0.093 0.000 1.604 47 L HN 0.354 nan 8.230 nan 0.000 0.433 48 E N 0.883 121.149 120.200 0.110 0.000 2.228 48 E HA 0.130 4.480 4.350 0.000 0.000 0.197 48 E C -0.996 175.618 176.600 0.024 0.000 0.909 48 E CA 0.201 56.709 56.400 0.180 0.000 0.911 48 E CB -0.184 29.746 29.700 0.383 0.000 0.887 48 E HN 0.166 nan 8.360 nan 0.000 0.481 49 P HA -0.074 nan 4.420 nan 0.000 0.261 49 P C 0.351 177.395 177.300 -0.426 0.000 1.297 49 P CA 0.938 63.588 63.100 -0.750 0.000 0.757 49 P CB -0.066 31.363 31.700 -0.453 0.000 1.149 50 L N -1.442 119.622 121.223 -0.264 0.000 2.624 50 L HA 0.240 4.580 4.340 0.000 0.000 0.222 50 L C 2.379 179.143 176.870 -0.176 0.000 1.046 50 L CA 0.009 54.716 54.840 -0.221 0.000 0.872 50 L CB -0.450 41.493 42.059 -0.193 0.000 1.190 50 L HN -0.187 nan 8.230 nan 0.000 0.487 51 R N 1.159 121.584 120.500 -0.126 0.000 2.377 51 R HA 0.007 4.347 4.340 0.000 0.000 0.207 51 R C 1.838 178.075 176.300 -0.105 0.000 1.075 51 R CA 0.829 56.880 56.100 -0.081 0.000 1.035 51 R CB -0.204 30.078 30.300 -0.029 0.000 0.857 51 R HN 0.326 nan 8.270 nan 0.000 0.475 52 A N 0.544 123.255 122.820 -0.182 0.000 2.147 52 A HA 0.016 4.336 4.320 0.000 0.000 0.211 52 A C 1.805 179.251 177.584 -0.231 0.000 1.160 52 A CA 0.485 52.400 52.037 -0.203 0.000 0.781 52 A CB 0.415 19.236 19.000 -0.297 0.000 0.842 52 A HN 0.211 nan 8.150 nan 0.000 0.475 53 V N -4.888 114.879 119.914 -0.244 0.000 3.477 53 V HA 0.219 4.339 4.120 0.000 0.000 0.297 53 V C 0.153 176.185 176.094 -0.104 0.000 1.433 53 V CA 0.457 62.614 62.300 -0.239 0.000 1.052 53 V CB -0.249 31.364 31.823 -0.349 0.000 0.895 53 V HN 0.359 nan 8.190 nan 0.000 0.438 54 D N 0.558 120.905 120.400 -0.087 0.000 3.059 54 D HA -0.330 4.310 4.640 0.000 0.000 0.222 54 D C 1.521 177.818 176.300 -0.006 0.000 1.185 54 D CA 1.427 55.404 54.000 -0.039 0.000 0.904 54 D CB -0.886 39.901 40.800 -0.022 0.000 1.122 54 D HN 0.776 nan 8.370 nan 0.000 0.410 55 A N 0.248 123.064 122.820 -0.008 0.000 1.841 55 A HA -0.008 4.312 4.320 0.000 0.000 0.214 55 A C 2.153 179.757 177.584 0.035 0.000 1.195 55 A CA 1.712 53.789 52.037 0.066 0.000 0.611 55 A CB -0.319 18.718 19.000 0.060 0.000 0.835 55 A HN 0.375 nan 8.150 nan 0.000 0.443 56 L N -1.854 119.331 121.223 -0.064 0.000 3.651 56 L HA -0.347 3.993 4.340 0.000 0.000 0.053 56 L C 1.410 178.281 176.870 0.002 0.000 4.116 56 L CA 1.806 56.608 54.840 -0.064 0.000 0.978 56 L CB -1.242 40.793 42.059 -0.041 0.000 3.353 56 L HN 0.503 nan 8.230 nan 0.000 0.708 57 G N -0.424 108.395 108.800 0.031 0.000 3.003 57 G HA2 0.312 4.272 3.960 0.000 0.000 0.266 57 G HA3 0.312 4.272 3.960 0.000 0.000 0.266 57 G C 0.685 175.641 174.900 0.094 0.000 0.755 57 G CA 0.253 45.383 45.100 0.050 0.000 2.061 57 G HN 0.541 nan 8.290 nan 0.000 0.599 58 R N 0.008 120.623 120.500 0.192 0.000 2.425 58 R HA 0.058 4.398 4.340 0.000 0.000 0.299 58 R C -0.916 175.466 176.300 0.136 0.000 0.830 58 R CA -0.191 56.015 56.100 0.177 0.000 1.052 58 R CB 0.596 31.017 30.300 0.201 0.000 1.747 58 R HN 0.315 nan 8.270 nan 0.000 0.472 59 F N 2.040 121.922 119.950 -0.113 0.000 2.532 59 F HA 0.289 4.816 4.527 0.000 0.000 0.365 59 F C -0.121 175.614 175.800 -0.107 0.000 1.112 59 F CA -1.624 56.282 58.000 -0.158 0.000 1.082 59 F CB 1.027 39.886 39.000 -0.234 0.000 1.319 59 F HN -0.261 nan 8.300 nan 0.000 0.457 60 D N 3.238 123.661 120.400 0.039 0.000 2.376 60 D HA 0.158 4.798 4.640 0.000 0.000 0.278 60 D C 0.344 176.691 176.300 0.078 0.000 1.384 60 D CA 0.400 54.425 54.000 0.041 0.000 1.033 60 D CB 0.789 41.598 40.800 0.015 0.000 1.102 60 D HN 0.458 nan 8.370 nan 0.000 0.530 61 A N 3.355 126.221 122.820 0.077 0.000 2.309 61 A HA 0.276 4.596 4.320 0.000 0.000 0.298 61 A C -0.815 176.860 177.584 0.151 0.000 1.165 61 A CA -0.605 51.492 52.037 0.099 0.000 0.821 61 A CB 0.586 19.595 19.000 0.013 0.000 1.102 61 A HN 0.515 nan 8.150 nan 0.000 0.500 62 Y N 3.570 123.915 120.300 0.075 0.000 2.464 62 Y HA 0.623 5.173 4.550 0.000 0.000 0.326 62 Y C -0.834 175.046 175.900 -0.032 0.000 0.969 62 Y CA -0.882 57.256 58.100 0.064 0.000 1.270 62 Y CB 0.527 39.093 38.460 0.177 0.000 1.103 62 Y HN 0.533 nan 8.280 nan 0.000 0.491 63 I N 5.084 125.399 120.570 -0.424 0.000 2.474 63 I HA 0.437 4.607 4.170 0.000 0.000 0.294 63 I C -0.486 175.289 176.117 -0.571 0.000 1.005 63 I CA -0.710 60.316 61.300 -0.457 0.000 1.113 63 I CB 2.305 40.176 38.000 -0.215 0.000 1.289 63 I HN 0.454 nan 8.210 nan 0.000 0.436 64 T N 5.182 119.424 114.554 -0.521 0.000 2.890 64 T HA 0.457 4.807 4.350 0.000 0.000 0.295 64 T C -0.969 173.598 174.700 -0.221 0.000 0.993 64 T CA -0.392 61.472 62.100 -0.393 0.000 0.979 64 T CB 1.739 70.369 68.868 -0.397 0.000 0.967 64 T HN 0.326 nan 8.240 nan 0.000 0.441 65 V N 4.616 124.450 119.914 -0.134 0.000 2.914 65 V HA 0.882 5.002 4.120 0.000 0.000 0.314 65 V C -1.430 174.665 176.094 0.001 0.000 1.084 65 V CA -0.747 61.533 62.300 -0.033 0.000 0.963 65 V CB 2.120 33.973 31.823 0.049 0.000 1.025 65 V HN 0.876 nan 8.190 nan 0.000 0.432 66 R N 2.889 123.404 120.500 0.024 0.000 2.643 66 R HA 0.723 5.063 4.340 0.000 0.000 0.269 66 R C -0.475 175.851 176.300 0.043 0.000 1.037 66 R CA -0.179 55.943 56.100 0.036 0.000 0.894 66 R CB 2.073 32.380 30.300 0.012 0.000 1.238 66 R HN 1.674 nan 8.270 nan 0.000 0.459 67 G N 0.722 109.551 108.800 0.048 0.000 3.039 67 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 67 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 67 G C 0.246 175.168 174.900 0.037 0.000 1.066 67 G CA -0.180 44.942 45.100 0.037 0.000 0.774 67 G HN 1.239 nan 8.290 nan 0.000 0.591 68 G N 0.369 109.185 108.800 0.026 0.000 2.475 68 G HA2 0.566 4.526 3.960 0.000 0.000 0.223 68 G HA3 0.566 4.526 3.960 0.000 0.000 0.223 68 G C 0.854 175.760 174.900 0.009 0.000 1.201 68 G CA 0.901 46.010 45.100 0.015 0.000 0.962 68 G HN 2.815 nan 8.290 nan 0.000 0.586 69 G N -0.939 107.857 108.800 -0.008 0.000 2.591 69 G HA2 0.639 4.599 3.960 0.000 0.000 0.306 69 G HA3 0.639 4.599 3.960 0.000 0.000 0.306 69 G C 0.538 175.399 174.900 -0.065 0.000 1.334 69 G CA 0.602 45.682 45.100 -0.033 0.000 0.981 69 G HN 0.752 nan 8.290 nan 0.000 0.491 70 K N 0.607 120.941 120.400 -0.109 0.000 2.030 70 K HA -0.204 4.116 4.320 0.000 0.000 0.222 70 K C 2.252 178.658 176.600 -0.323 0.000 1.056 70 K CA 2.017 58.164 56.287 -0.235 0.000 0.957 70 K CB -0.190 32.092 32.500 -0.363 0.000 0.727 70 K HN 0.402 nan 8.250 nan 0.000 0.452 71 S N -0.433 115.098 115.700 -0.283 0.000 2.954 71 S HA 0.035 4.505 4.470 0.000 0.000 0.234 71 S C 0.927 175.436 174.600 -0.151 0.000 0.978 71 S CA 0.442 58.493 58.200 -0.249 0.000 1.045 71 S CB -0.317 62.764 63.200 -0.198 0.000 0.807 71 S HN 0.492 nan 8.310 nan 0.000 0.508 72 G N -0.297 108.432 108.800 -0.118 0.000 2.597 72 G HA2 0.112 4.072 3.960 0.000 0.000 0.196 72 G HA3 0.112 4.072 3.960 0.000 0.000 0.196 72 G C 1.122 176.007 174.900 -0.026 0.000 1.176 72 G CA -0.066 44.998 45.100 -0.061 0.000 0.747 72 G HN 0.499 nan 8.290 nan 0.000 0.821 73 Q N 0.192 119.986 119.800 -0.010 0.000 2.096 73 Q HA 0.179 4.519 4.340 0.000 0.000 0.197 73 Q C 2.404 178.460 176.000 0.093 0.000 0.964 73 Q CA 0.754 56.598 55.803 0.068 0.000 0.838 73 Q CB -0.087 28.743 28.738 0.153 0.000 0.906 73 Q HN 0.463 nan 8.270 nan 0.000 0.444 74 I N 1.704 122.293 120.570 0.031 0.000 2.236 74 I HA -0.330 3.841 4.170 0.000 0.000 0.249 74 I C 1.463 177.623 176.117 0.073 0.000 1.102 74 I CA 1.204 62.547 61.300 0.072 0.000 1.365 74 I CB -0.448 37.457 38.000 -0.158 0.000 1.051 74 I HN 0.234 nan 8.210 nan 0.000 0.420 75 D N 1.011 121.418 120.400 0.012 0.000 2.224 75 D HA -0.079 4.561 4.640 0.000 0.000 0.205 75 D C 2.224 178.540 176.300 0.026 0.000 0.965 75 D CA 1.426 55.429 54.000 0.005 0.000 0.852 75 D CB 0.119 40.904 40.800 -0.025 0.000 0.947 75 D HN 0.421 nan 8.370 nan 0.000 0.494 76 A N 0.959 123.803 122.820 0.039 0.000 1.935 76 A HA -0.007 4.313 4.320 0.000 0.000 0.214 76 A C 2.280 179.892 177.584 0.047 0.000 1.178 76 A CA 0.225 52.284 52.037 0.038 0.000 0.640 76 A CB -0.430 18.592 19.000 0.037 0.000 0.825 76 A HN 0.084 nan 8.150 nan 0.000 0.447 77 I N -0.142 120.476 120.570 0.079 0.000 2.208 77 I HA -0.254 3.916 4.170 0.000 0.000 0.245 77 I C 2.372 178.532 176.117 0.071 0.000 1.097 77 I CA 1.743 63.092 61.300 0.082 0.000 1.363 77 I CB -0.152 37.953 38.000 0.175 0.000 1.051 77 I HN 0.343 nan 8.210 nan 0.000 0.413 78 K N 0.861 121.320 120.400 0.098 0.000 2.574 78 K HA -0.148 4.172 4.320 0.000 0.000 0.193 78 K C 1.799 178.481 176.600 0.135 0.000 1.035 78 K CA 0.620 56.986 56.287 0.132 0.000 0.982 78 K CB 0.232 32.806 32.500 0.122 0.000 0.795 78 K HN 0.271 nan 8.250 nan 0.000 0.491 79 L N -0.791 120.477 121.223 0.076 0.000 2.349 79 L HA 0.179 4.519 4.340 0.000 0.000 0.200 79 L C 1.947 178.832 176.870 0.026 0.000 1.064 79 L CA 1.584 56.463 54.840 0.064 0.000 0.821 79 L CB -1.018 41.065 42.059 0.040 0.000 1.027 79 L HN 0.255 nan 8.230 nan 0.000 0.476 80 G N 0.916 109.704 108.800 -0.021 0.000 2.404 80 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 80 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 80 G C 1.515 176.363 174.900 -0.087 0.000 1.174 80 G CA 0.629 45.666 45.100 -0.104 0.000 0.780 80 G HN 0.279 nan 8.290 nan 0.000 0.537 81 I N 1.919 122.458 120.570 -0.053 0.000 2.335 81 I HA -0.129 4.041 4.170 0.000 0.000 0.251 81 I C 2.936 179.034 176.117 -0.032 0.000 1.129 81 I CA 1.216 62.483 61.300 -0.054 0.000 1.402 81 I CB -0.971 36.997 38.000 -0.052 0.000 1.069 81 I HN 0.260 nan 8.210 nan 0.000 0.424 82 A N -0.210 122.619 122.820 0.015 0.000 2.251 82 A HA -0.026 4.294 4.320 0.000 0.000 0.209 82 A C 2.340 179.955 177.584 0.052 0.000 1.187 82 A CA 0.302 52.359 52.037 0.034 0.000 0.823 82 A CB -0.351 18.732 19.000 0.137 0.000 0.846 82 A HN 0.389 nan 8.150 nan 0.000 0.486 83 R N -1.727 118.790 120.500 0.028 0.000 2.394 83 R HA 0.337 4.677 4.340 0.000 0.000 0.220 83 R C 1.788 178.112 176.300 0.039 0.000 0.887 83 R CA 0.988 57.109 56.100 0.036 0.000 1.034 83 R CB 0.033 30.342 30.300 0.015 0.000 1.179 83 R HN 0.304 nan 8.270 nan 0.000 0.561 84 A N 1.335 124.166 122.820 0.020 0.000 1.843 84 A HA -0.062 4.258 4.320 0.000 0.000 0.213 84 A C 1.841 179.525 177.584 0.167 0.000 1.202 84 A CA 1.147 53.228 52.037 0.075 0.000 0.607 84 A CB -0.347 18.682 19.000 0.048 0.000 0.847 84 A HN 0.282 nan 8.150 nan 0.000 0.445 85 L N -1.231 120.069 121.223 0.130 0.000 2.291 85 L HA 0.083 4.423 4.340 0.000 0.000 0.214 85 L C 2.053 178.875 176.870 -0.080 0.000 1.120 85 L CA 1.217 56.119 54.840 0.105 0.000 0.799 85 L CB -1.531 40.565 42.059 0.061 0.000 0.925 85 L HN 0.100 nan 8.230 nan 0.000 0.446 86 V N -0.425 119.527 119.914 0.063 0.000 2.548 86 V HA -0.219 3.901 4.120 0.000 0.000 0.249 86 V C 2.619 178.725 176.094 0.020 0.000 1.055 86 V CA 1.839 64.188 62.300 0.081 0.000 1.065 86 V CB 0.064 31.956 31.823 0.115 0.000 0.681 86 V HN 0.793 nan 8.190 nan 0.000 0.462 87 Q N -0.610 119.221 119.800 0.051 0.000 1.946 87 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 87 Q C 1.115 177.116 176.000 0.001 0.000 0.979 87 Q CA 1.649 57.491 55.803 0.066 0.000 0.834 87 Q CB -0.273 28.562 28.738 0.162 0.000 0.899 87 Q HN 0.652 nan 8.270 nan 0.000 0.431 88 Y N 1.727 121.889 120.300 -0.229 0.000 2.922 88 Y HA 0.212 4.762 4.550 0.000 0.000 0.379 88 Y C -0.506 175.161 175.900 -0.389 0.000 1.057 88 Y CA 0.241 58.065 58.100 -0.459 0.000 1.687 88 Y CB -0.322 37.425 38.460 -1.189 0.000 1.707 88 Y HN 0.141 nan 8.280 nan 0.000 0.462 89 N N -0.743 117.803 118.700 -0.257 0.000 3.997 89 N HA 0.036 4.776 4.740 0.000 0.000 0.209 89 N C -2.504 172.904 175.510 -0.170 0.000 1.108 89 N CA -0.640 52.197 53.050 -0.355 0.000 1.020 89 N CB 2.059 39.905 38.487 -1.068 0.000 1.628 89 N HN -0.108 nan 8.380 nan 0.000 0.588 90 P HA 0.071 nan 4.420 nan 0.000 0.213 90 P C -0.032 177.391 177.300 0.204 0.000 1.156 90 P CA 0.961 64.107 63.100 0.077 0.000 0.884 90 P CB 0.519 32.248 31.700 0.049 0.000 0.774 91 D N -0.089 120.492 120.400 0.303 0.000 2.629 91 D HA -0.045 4.595 4.640 0.000 0.000 0.259 91 D C -0.464 176.005 176.300 0.281 0.000 1.305 91 D CA 0.674 54.827 54.000 0.255 0.000 0.937 91 D CB -0.699 40.206 40.800 0.176 0.000 1.055 91 D HN 0.288 nan 8.370 nan 0.000 0.471 92 Y N -0.198 120.106 120.300 0.007 0.000 2.562 92 Y HA 0.268 4.818 4.550 0.000 0.000 0.363 92 Y C 1.152 177.049 175.900 -0.004 0.000 0.991 92 Y CA -0.605 57.491 58.100 -0.008 0.000 1.121 92 Y CB 0.603 39.065 38.460 0.003 0.000 1.159 92 Y HN -0.146 nan 8.280 nan 0.000 0.651 93 R N 0.501 121.051 120.500 0.082 0.000 4.548 93 R HA 0.388 4.728 4.340 0.000 0.000 0.077 93 R C 1.258 177.575 176.300 0.028 0.000 0.695 93 R CA 1.006 57.143 56.100 0.061 0.000 1.570 93 R CB -0.435 29.905 30.300 0.066 0.000 1.517 93 R HN 0.153 nan 8.270 nan 0.000 0.411 94 A N 1.394 124.226 122.820 0.019 0.000 2.215 94 A HA 0.058 4.378 4.320 0.000 0.000 0.208 94 A C 0.146 177.724 177.584 -0.011 0.000 1.296 94 A CA 1.485 53.527 52.037 0.008 0.000 0.918 94 A CB -0.500 18.505 19.000 0.009 0.000 0.806 94 A HN 0.403 nan 8.150 nan 0.000 0.490 95 K N -3.434 116.950 120.400 -0.028 0.000 2.598 95 K HA 0.279 4.599 4.320 0.000 0.000 0.185 95 K C 0.099 176.656 176.600 -0.072 0.000 1.458 95 K CA 0.047 56.301 56.287 -0.056 0.000 1.079 95 K CB -0.599 31.836 32.500 -0.108 0.000 1.253 95 K HN 0.094 nan 8.250 nan 0.000 0.592 96 L N 0.336 121.539 121.223 -0.032 0.000 2.993 96 L HA 0.425 4.765 4.340 0.000 0.000 0.264 96 L C 1.640 178.575 176.870 0.110 0.000 1.154 96 L CA 0.483 55.312 54.840 -0.017 0.000 0.972 96 L CB 0.587 42.617 42.059 -0.049 0.000 1.373 96 L HN 0.237 nan 8.230 nan 0.000 0.564 97 K N 0.406 120.852 120.400 0.077 0.000 2.063 97 K HA 0.146 4.466 4.320 0.000 0.000 0.204 97 K C -1.046 175.602 176.600 0.081 0.000 1.039 97 K CA 0.678 57.013 56.287 0.080 0.000 0.957 97 K CB -0.653 31.879 32.500 0.054 0.000 0.764 97 K HN 0.082 nan 8.250 nan 0.000 0.447 98 P HA -0.055 nan 4.420 nan 0.000 0.250 98 P C 0.409 177.758 177.300 0.081 0.000 1.239 98 P CA 0.715 63.847 63.100 0.054 0.000 0.756 98 P CB 0.270 31.992 31.700 0.037 0.000 1.013 99 L N -3.322 117.986 121.223 0.142 0.000 2.902 99 L HA 0.321 4.661 4.340 0.000 0.000 0.254 99 L C 1.478 178.469 176.870 0.203 0.000 1.115 99 L CA 1.020 56.006 54.840 0.243 0.000 0.947 99 L CB -1.105 41.260 42.059 0.509 0.000 1.369 99 L HN 0.115 nan 8.230 nan 0.000 0.538 100 G N 0.765 109.682 108.800 0.195 0.000 2.321 100 G HA2 -0.348 3.612 3.960 0.000 0.000 0.287 100 G HA3 -0.348 3.612 3.960 0.000 0.000 0.287 100 G C 0.658 175.645 174.900 0.145 0.000 1.018 100 G CA 0.639 45.817 45.100 0.131 0.000 0.855 100 G HN 0.276 nan 8.290 nan 0.000 0.507 101 F N -0.820 119.133 119.950 0.004 0.000 2.583 101 F HA 0.137 4.664 4.527 0.000 0.000 0.297 101 F C 2.434 178.239 175.800 0.009 0.000 1.131 101 F CA 1.008 59.010 58.000 0.004 0.000 1.467 101 F CB -0.186 38.815 39.000 0.001 0.000 1.097 101 F HN 0.354 nan 8.300 nan 0.000 0.586 102 L N -1.035 120.306 121.223 0.196 0.000 2.446 102 L HA 0.016 4.356 4.340 0.000 0.000 0.219 102 L C 1.187 178.100 176.870 0.073 0.000 1.116 102 L CA 0.334 55.245 54.840 0.118 0.000 0.844 102 L CB -0.280 41.841 42.059 0.103 0.000 0.970 102 L HN -0.075 nan 8.230 nan 0.000 0.457 103 T N -0.896 113.690 114.554 0.054 0.000 2.795 103 T HA -0.017 4.333 4.350 0.000 0.000 0.314 103 T C 1.109 175.820 174.700 0.019 0.000 1.069 103 T CA -0.300 61.816 62.100 0.027 0.000 1.071 103 T CB 1.292 70.163 68.868 0.006 0.000 0.988 103 T HN 0.048 nan 8.240 nan 0.000 0.543 104 R N 0.616 121.124 120.500 0.014 0.000 2.062 104 R HA 0.109 4.449 4.340 0.000 0.000 0.218 104 R C -0.168 176.132 176.300 0.000 0.000 1.161 104 R CA 0.653 56.760 56.100 0.012 0.000 0.994 104 R CB -0.533 29.775 30.300 0.014 0.000 0.888 104 R HN 0.834 nan 8.270 nan 0.000 0.442 105 D N -2.233 118.164 120.400 -0.005 0.000 3.579 105 D HA -0.075 4.565 4.640 0.000 0.000 0.236 105 D C 0.284 176.579 176.300 -0.008 0.000 1.020 105 D CA 0.725 54.718 54.000 -0.012 0.000 1.030 105 D CB -0.956 39.832 40.800 -0.020 0.000 0.902 105 D HN 0.245 nan 8.370 nan 0.000 0.409 106 A N 3.172 125.988 122.820 -0.005 0.000 2.024 106 A HA -0.138 4.182 4.320 0.000 0.000 0.220 106 A C 1.238 178.819 177.584 -0.006 0.000 1.164 106 A CA 1.286 53.321 52.037 -0.003 0.000 0.643 106 A CB -0.161 18.838 19.000 -0.002 0.000 0.806 106 A HN 0.545 nan 8.150 nan 0.000 0.451 107 R N 0.005 120.499 120.500 -0.009 0.000 2.955 107 R HA 0.155 4.495 4.340 0.000 0.000 0.334 107 R C -0.684 175.610 176.300 -0.010 0.000 0.778 107 R CA 0.646 56.739 56.100 -0.011 0.000 1.110 107 R CB -0.509 29.781 30.300 -0.016 0.000 0.889 107 R HN 0.368 nan 8.270 nan 0.000 0.396 108 V N -0.294 119.615 119.914 -0.008 0.000 2.841 108 V HA 0.328 4.448 4.120 0.000 0.000 0.310 108 V C 0.245 176.335 176.094 -0.006 0.000 1.090 108 V CA -1.424 60.872 62.300 -0.007 0.000 0.930 108 V CB 1.954 33.775 31.823 -0.004 0.000 1.014 108 V HN 0.273 nan 8.190 nan 0.000 0.425 109 V N 3.700 123.610 119.914 -0.007 0.000 2.506 109 V HA 0.035 4.155 4.120 0.000 0.000 0.296 109 V C 0.904 176.996 176.094 -0.004 0.000 1.004 109 V CA 0.542 62.839 62.300 -0.005 0.000 1.150 109 V CB -0.444 31.376 31.823 -0.005 0.000 0.911 109 V HN 1.172 nan 8.190 nan 0.000 0.476 110 E N 6.273 126.472 120.200 -0.002 0.000 2.343 110 E HA 0.354 4.704 4.350 0.000 0.000 0.269 110 E C 0.428 177.027 176.600 -0.002 0.000 1.047 110 E CA -0.971 55.427 56.400 -0.003 0.000 0.874 110 E CB 0.954 30.653 29.700 -0.002 0.000 1.033 110 E HN 0.590 nan 8.360 nan 0.000 0.409 111 R N 1.862 122.358 120.500 -0.007 0.000 2.644 111 R HA -0.124 4.216 4.340 0.000 0.000 0.265 111 R C -0.326 175.972 176.300 -0.003 0.000 0.985 111 R CA 0.379 56.472 56.100 -0.010 0.000 1.097 111 R CB 0.496 30.783 30.300 -0.022 0.000 0.931 111 R HN 0.651 nan 8.270 nan 0.000 0.419 112 K N 3.965 124.364 120.400 -0.001 0.000 2.268 112 K HA 0.101 4.421 4.320 0.000 0.000 0.276 112 K C -0.750 175.859 176.600 0.015 0.000 1.080 112 K CA -0.505 55.791 56.287 0.014 0.000 0.910 112 K CB 0.634 33.146 32.500 0.020 0.000 1.163 112 K HN 0.359 nan 8.250 nan 0.000 0.465 113 K N 3.015 123.435 120.400 0.034 0.000 2.276 113 K HA 0.037 4.357 4.320 0.000 0.000 0.259 113 K C -0.265 176.443 176.600 0.181 0.000 1.001 113 K CA -0.130 56.201 56.287 0.074 0.000 0.927 113 K CB 0.191 32.760 32.500 0.114 0.000 0.969 113 K HN 0.438 nan 8.250 nan 0.000 0.490 114 Y N -1.369 118.912 120.300 -0.032 0.000 2.411 114 Y HA 0.342 4.892 4.550 0.000 0.000 0.333 114 Y C 1.151 177.015 175.900 -0.060 0.000 1.186 114 Y CA -0.705 57.369 58.100 -0.043 0.000 1.381 114 Y CB 0.475 38.914 38.460 -0.035 0.000 1.273 114 Y HN 0.730 nan 8.280 nan 0.000 0.546 115 G N 2.312 111.096 108.800 -0.027 0.000 2.149 115 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 115 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 115 G C -0.551 174.272 174.900 -0.129 0.000 1.018 115 G CA -0.322 44.685 45.100 -0.155 0.000 0.728 115 G HN 0.515 nan 8.290 nan 0.000 0.508 116 K N -0.139 120.203 120.400 -0.098 0.000 2.731 116 K HA 0.284 4.604 4.320 0.000 0.000 0.257 116 K C 0.848 177.423 176.600 -0.042 0.000 1.032 116 K CA -0.821 55.426 56.287 -0.066 0.000 0.983 116 K CB 0.540 33.045 32.500 0.009 0.000 1.248 116 K HN 0.205 nan 8.250 nan 0.000 0.484 117 H N 1.485 120.567 119.070 0.019 0.000 2.337 117 H HA -0.170 4.386 4.556 0.000 0.000 0.288 117 H C 0.082 175.420 175.328 0.018 0.000 1.117 117 H CA 1.599 57.658 56.048 0.018 0.000 1.205 117 H CB 0.481 30.250 29.762 0.013 0.000 1.353 117 H HN 0.298 nan 8.280 nan 0.000 0.480 118 K N -0.830 119.654 120.400 0.141 0.000 3.202 118 K HA 0.395 4.715 4.320 0.000 0.000 0.206 118 K C 0.471 177.101 176.600 0.051 0.000 1.142 118 K CA 0.407 56.742 56.287 0.080 0.000 0.979 118 K CB 1.173 33.712 32.500 0.066 0.000 0.863 118 K HN 0.288 nan 8.250 nan 0.000 0.479 119 A N 0.334 123.181 122.820 0.045 0.000 2.624 119 A HA -0.313 4.007 4.320 0.000 0.000 0.235 119 A C 1.517 179.120 177.584 0.032 0.000 0.588 119 A CA 1.884 53.941 52.037 0.033 0.000 1.172 119 A CB -0.868 18.146 19.000 0.023 0.000 1.370 119 A HN 0.506 nan 8.150 nan 0.000 0.695 120 R N -1.587 118.933 120.500 0.033 0.000 2.470 120 R HA 0.206 4.547 4.340 0.000 0.000 0.210 120 R C 1.090 177.410 176.300 0.034 0.000 0.873 120 R CA 0.114 56.231 56.100 0.028 0.000 1.015 120 R CB 0.347 30.659 30.300 0.021 0.000 1.348 120 R HN 0.575 nan 8.270 nan 0.000 0.650 121 R N 1.209 121.736 120.500 0.046 0.000 2.734 121 R HA 0.229 4.569 4.340 0.000 0.000 0.266 121 R C -0.884 175.460 176.300 0.073 0.000 1.044 121 R CA 0.382 56.519 56.100 0.061 0.000 1.128 121 R CB 0.752 31.098 30.300 0.077 0.000 1.010 121 R HN 0.091 nan 8.270 nan 0.000 0.461 122 A N 4.455 127.322 122.820 0.079 0.000 2.346 122 A HA 0.670 4.990 4.320 0.000 0.000 0.313 122 A C -2.364 175.310 177.584 0.150 0.000 1.140 122 A CA -1.610 50.466 52.037 0.066 0.000 0.826 122 A CB 1.213 20.228 19.000 0.025 0.000 1.332 122 A HN 0.660 nan 8.150 nan 0.000 0.457 123 P HA 0.131 nan 4.420 nan 0.000 0.274 123 P C -0.973 176.422 177.300 0.158 0.000 1.256 123 P CA -0.265 62.953 63.100 0.197 0.000 0.795 123 P CB 0.443 32.161 31.700 0.031 0.000 1.038 124 Q N 0.712 120.610 119.800 0.163 0.000 2.281 124 Q HA 0.068 4.408 4.340 0.000 0.000 0.267 124 Q C -0.430 175.676 176.000 0.177 0.000 1.053 124 Q CA 0.168 56.051 55.803 0.133 0.000 0.905 124 Q CB -0.193 28.598 28.738 0.088 0.000 1.195 124 Q HN 0.535 nan 8.270 nan 0.000 0.398 125 Y N 2.099 122.411 120.300 0.020 0.000 2.402 125 Y HA -0.004 4.546 4.550 0.000 0.000 0.333 125 Y C 0.512 176.416 175.900 0.007 0.000 1.076 125 Y CA -0.041 58.065 58.100 0.010 0.000 1.299 125 Y CB 0.781 39.245 38.460 0.006 0.000 1.197 125 Y HN 0.604 nan 8.280 nan 0.000 0.517 126 S N 4.414 120.214 115.700 0.165 0.000 2.694 126 S HA 0.032 4.502 4.470 0.000 0.000 0.225 126 S C 1.104 175.558 174.600 -0.242 0.000 1.012 126 S CA 0.324 58.481 58.200 -0.072 0.000 0.896 126 S CB 0.106 63.320 63.200 0.024 0.000 0.838 126 S HN 0.875 nan 8.310 nan 0.000 0.604 127 K N 0.450 120.813 120.400 -0.061 0.000 4.998 127 K HA -0.249 4.071 4.320 0.000 0.000 0.444 127 K C 0.480 177.060 176.600 -0.034 0.000 0.393 127 K CA 1.365 57.626 56.287 -0.044 0.000 1.908 127 K CB -1.458 30.877 32.500 -0.275 0.000 0.757 127 K HN 0.432 nan 8.250 nan 0.000 0.588 128 R N 0.000 120.458 120.500 -0.070 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 128 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535