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 2wh3_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 56.496 56.400 0.160 0.000 0.976 2 E CB 0.000 29.743 29.700 0.071 0.000 0.812 3 Q N 0.838 120.543 119.800 -0.158 0.000 2.294 3 Q HA 0.310 4.650 4.340 -0.000 0.000 0.264 3 Q C -1.843 173.742 176.000 -0.692 0.000 0.992 3 Q CA -0.643 55.017 55.803 -0.238 0.000 0.747 3 Q CB 1.581 30.231 28.738 -0.147 0.000 1.262 3 Q HN 0.049 nan 8.270 nan 0.000 0.452 4 Y N 1.933 121.819 120.300 -0.689 0.000 2.404 4 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 4 Y C -0.438 175.423 175.900 -0.064 0.000 0.995 4 Y CA -0.640 57.148 58.100 -0.519 0.000 1.201 4 Y CB 0.210 38.579 38.460 -0.152 0.000 1.151 4 Y HN 0.498 nan 8.280 nan 0.000 0.517 5 Y N 1.436 121.768 120.300 0.053 0.000 2.536 5 Y HA 0.864 5.414 4.550 -0.000 0.000 0.347 5 Y C -0.255 175.733 175.900 0.147 0.000 1.000 5 Y CA -1.114 57.079 58.100 0.154 0.000 1.051 5 Y CB 2.305 40.860 38.460 0.159 0.000 1.259 5 Y HN 0.664 nan 8.280 nan 0.000 0.468 6 G N 1.700 109.816 108.800 -1.141 0.000 2.755 6 G HA2 0.449 4.409 3.960 -0.000 0.000 0.297 6 G HA3 0.449 4.409 3.960 -0.000 0.000 0.297 6 G C -1.816 172.609 174.900 -0.791 0.000 1.441 6 G CA -0.904 43.808 45.100 -0.646 0.000 0.964 6 G HN 0.552 nan 8.290 nan 0.000 0.540 7 T N 0.875 115.289 114.554 -0.234 0.000 2.749 7 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 7 T C 0.575 175.260 174.700 -0.026 0.000 0.970 7 T CA -0.027 62.050 62.100 -0.038 0.000 0.980 7 T CB 1.537 70.500 68.868 0.157 0.000 0.924 7 T HN 0.847 nan 8.240 nan 0.000 0.456 8 G N 2.387 111.170 108.800 -0.028 0.000 2.343 8 G HA2 0.647 4.607 3.960 -0.000 0.000 0.319 8 G HA3 0.647 4.607 3.960 -0.000 0.000 0.319 8 G C -0.736 174.176 174.900 0.019 0.000 1.126 8 G CA -0.670 44.428 45.100 -0.002 0.000 0.889 8 G HN 0.628 nan 8.290 nan 0.000 0.457 9 R N 1.698 122.212 120.500 0.024 0.000 2.518 9 R HA 0.405 4.745 4.340 -0.000 0.000 0.287 9 R C -1.223 175.088 176.300 0.019 0.000 1.135 9 R CA -0.720 55.395 56.100 0.025 0.000 0.967 9 R CB 1.368 31.686 30.300 0.030 0.000 1.212 9 R HN 0.531 nan 8.270 nan 0.000 0.422 10 R N 4.005 124.514 120.500 0.016 0.000 2.631 10 R HA 0.131 4.471 4.340 -0.000 0.000 0.289 10 R C -1.517 174.784 176.300 0.003 0.000 1.303 10 R CA -0.563 55.541 56.100 0.007 0.000 0.989 10 R CB 1.175 31.476 30.300 0.001 0.000 1.208 10 R HN 0.789 nan 8.270 nan 0.000 0.461 11 K N 3.715 124.116 120.400 0.002 0.000 6.098 11 K HA -0.186 4.133 4.320 -0.000 0.000 0.538 11 K C -0.288 176.314 176.600 0.003 0.000 1.338 11 K CA 1.191 57.478 56.287 -0.001 0.000 1.473 11 K CB -0.105 32.390 32.500 -0.008 0.000 1.815 11 K HN 0.801 nan 8.250 nan 0.000 0.359 12 E N -2.239 117.965 120.200 0.007 0.000 2.885 12 E HA -0.276 4.074 4.350 -0.000 0.000 0.267 12 E C -0.445 176.164 176.600 0.016 0.000 1.100 12 E CA 1.788 58.194 56.400 0.010 0.000 0.779 12 E CB -1.464 28.240 29.700 0.007 0.000 1.383 12 E HN 0.697 nan 8.360 nan 0.000 0.443 13 A N 0.061 122.892 122.820 0.018 0.000 2.353 13 A HA 0.611 4.931 4.320 -0.000 0.000 0.299 13 A C -0.310 177.292 177.584 0.029 0.000 1.089 13 A CA -0.494 51.559 52.037 0.027 0.000 0.736 13 A CB 1.726 20.742 19.000 0.028 0.000 1.195 13 A HN -0.011 nan 8.150 nan 0.000 0.447 14 V N 1.608 121.541 119.914 0.032 0.000 2.487 14 V HA 0.768 4.888 4.120 -0.000 0.000 0.298 14 V C 0.306 176.414 176.094 0.023 0.000 1.028 14 V CA -0.313 62.004 62.300 0.030 0.000 0.860 14 V CB 1.481 33.324 31.823 0.032 0.000 0.991 14 V HN 1.261 nan 8.190 nan 0.000 0.427 15 A N 4.854 127.682 122.820 0.014 0.000 2.331 15 A HA 0.800 5.120 4.320 -0.000 0.000 0.320 15 A C -0.315 177.238 177.584 -0.051 0.000 1.138 15 A CA -0.768 51.259 52.037 -0.015 0.000 0.790 15 A CB 1.152 20.155 19.000 0.006 0.000 1.206 15 A HN 0.783 nan 8.150 nan 0.000 0.470 16 R N 2.093 122.528 120.500 -0.107 0.000 2.265 16 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 16 R C -1.521 174.601 176.300 -0.297 0.000 1.006 16 R CA -0.247 55.782 56.100 -0.119 0.000 0.880 16 R CB 1.115 31.320 30.300 -0.159 0.000 1.077 16 R HN 0.485 nan 8.270 nan 0.000 0.454 17 V N 6.570 126.299 119.914 -0.308 0.000 2.357 17 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 17 V C -0.479 175.709 176.094 0.156 0.000 1.018 17 V CA -0.422 61.740 62.300 -0.229 0.000 0.841 17 V CB 1.116 32.795 31.823 -0.240 0.000 0.991 17 V HN 0.653 nan 8.190 nan 0.000 0.437 18 F N 5.242 125.277 119.950 0.142 0.000 2.458 18 F HA 0.624 5.151 4.527 -0.000 0.000 0.336 18 F C -0.063 175.825 175.800 0.146 0.000 1.114 18 F CA -0.978 57.165 58.000 0.239 0.000 0.987 18 F CB 1.815 41.025 39.000 0.349 0.000 1.130 18 F HN 0.193 nan 8.300 nan 0.000 0.458 19 L N 4.016 125.418 121.223 0.299 0.000 2.346 19 L HA 0.621 4.961 4.340 -0.000 0.000 0.276 19 L C -0.688 176.231 176.870 0.083 0.000 1.006 19 L CA -0.852 54.089 54.840 0.169 0.000 0.817 19 L CB 2.402 44.542 42.059 0.135 0.000 1.272 19 L HN 0.626 nan 8.230 nan 0.000 0.421 20 R N 3.037 123.548 120.500 0.019 0.000 2.500 20 R HA 0.358 4.698 4.340 -0.000 0.000 0.299 20 R C -2.655 173.528 176.300 -0.195 0.000 1.038 20 R CA -1.815 54.248 56.100 -0.061 0.000 0.903 20 R CB 1.955 32.249 30.300 -0.011 0.000 1.177 20 R HN 0.246 nan 8.270 nan 0.000 0.455 21 P HA 0.044 nan 4.420 nan 0.000 0.261 21 P C 0.023 177.163 177.300 -0.267 0.000 1.183 21 P CA 0.540 63.327 63.100 -0.522 0.000 0.761 21 P CB 1.005 32.450 31.700 -0.426 0.000 0.785 22 G N 2.578 111.237 108.800 -0.235 0.000 2.498 22 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.181 22 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.181 22 G C 0.563 175.425 174.900 -0.064 0.000 1.169 22 G CA -0.368 44.664 45.100 -0.114 0.000 0.992 22 G HN 0.379 nan 8.290 nan 0.000 0.490 23 N N 0.181 118.864 118.700 -0.029 0.000 2.000 23 N HA 0.120 4.860 4.740 -0.000 0.000 0.198 23 N C 1.641 177.160 175.510 0.015 0.000 1.057 23 N CA 2.051 55.098 53.050 -0.005 0.000 0.858 23 N CB -0.038 38.451 38.487 0.002 0.000 1.057 23 N HN 1.283 nan 8.380 nan 0.000 0.423 24 G N 0.429 109.243 108.800 0.023 0.000 3.259 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 24 G C -0.401 174.509 174.900 0.016 0.000 0.993 24 G CA -0.204 44.920 45.100 0.041 0.000 0.836 24 G HN 0.407 nan 8.290 nan 0.000 0.514 25 K N 0.903 121.313 120.400 0.016 0.000 2.559 25 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 25 K C -0.480 176.125 176.600 0.007 0.000 0.967 25 K CA 0.206 56.502 56.287 0.015 0.000 1.000 25 K CB 1.197 33.714 32.500 0.028 0.000 0.890 25 K HN 0.153 nan 8.250 nan 0.000 0.501 26 V N 2.026 121.937 119.914 -0.005 0.000 2.735 26 V HA 0.326 4.446 4.120 -0.000 0.000 0.310 26 V C -0.467 175.646 176.094 0.031 0.000 1.061 26 V CA -0.803 61.483 62.300 -0.023 0.000 0.913 26 V CB 2.326 34.041 31.823 -0.180 0.000 1.005 26 V HN 1.003 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 0.778 5.128 4.350 -0.000 0.000 0.290 27 T C -1.042 173.593 174.700 -0.108 0.000 1.034 27 T CA -0.485 61.622 62.100 0.012 0.000 1.010 27 T CB 1.920 70.850 68.868 0.103 0.000 1.068 27 T HN 0.422 nan 8.240 nan 0.000 0.481 28 V N 2.920 122.725 119.914 -0.183 0.000 2.655 28 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 28 V C -0.107 175.738 176.094 -0.416 0.000 1.082 28 V CA -1.116 60.995 62.300 -0.314 0.000 0.899 28 V CB 1.507 33.165 31.823 -0.274 0.000 1.014 28 V HN 0.979 nan 8.190 nan 0.000 0.429 29 N N 2.981 121.428 118.700 -0.421 0.000 2.693 29 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 29 N C 0.916 176.283 175.510 -0.239 0.000 1.119 29 N CA 2.047 54.888 53.050 -0.348 0.000 0.717 29 N CB -0.794 37.424 38.487 -0.449 0.000 1.071 29 N HN 1.812 nan 8.380 nan 0.000 0.555 30 G N -0.956 107.747 108.800 -0.162 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 -0.361 174.495 174.900 -0.073 0.000 1.082 30 G CA 0.482 45.553 45.100 -0.048 0.000 0.863 30 G HN 0.740 nan 8.290 nan 0.000 0.495 31 Q N -0.779 118.958 119.800 -0.104 0.000 2.575 31 Q HA 0.400 4.740 4.340 -0.000 0.000 0.290 31 Q C -1.548 174.427 176.000 -0.040 0.000 0.963 31 Q CA -0.946 54.811 55.803 -0.076 0.000 0.783 31 Q CB 1.433 30.096 28.738 -0.125 0.000 1.467 31 Q HN 0.174 nan 8.270 nan 0.000 0.402 32 D N 1.138 121.541 120.400 0.005 0.000 2.389 32 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 32 D C 0.650 176.985 176.300 0.058 0.000 1.128 32 D CA 0.113 54.142 54.000 0.048 0.000 0.884 32 D CB 0.677 41.509 40.800 0.054 0.000 1.194 32 D HN 0.534 nan 8.370 nan 0.000 0.441 33 F N 4.243 124.149 119.950 -0.075 0.000 2.115 33 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 33 F C 1.080 176.851 175.800 -0.050 0.000 1.092 33 F CA 1.473 59.399 58.000 -0.123 0.000 1.245 33 F CB -0.080 38.889 39.000 -0.051 0.000 0.995 33 F HN 0.363 nan 8.300 nan 0.000 0.481 34 N N 0.049 118.783 118.700 0.055 0.000 2.455 34 N HA 0.089 4.829 4.740 -0.000 0.000 0.258 34 N C 0.792 176.310 175.510 0.014 0.000 1.158 34 N CA 0.178 53.231 53.050 0.006 0.000 0.893 34 N CB 0.191 38.734 38.487 0.094 0.000 1.173 34 N HN 0.563 nan 8.380 nan 0.000 0.503 35 E N -1.133 119.070 120.200 0.005 0.000 2.555 35 E HA -0.003 4.347 4.350 -0.000 0.000 0.209 35 E C 0.308 176.948 176.600 0.067 0.000 0.847 35 E CA 0.056 56.476 56.400 0.033 0.000 1.438 35 E CB 0.113 29.836 29.700 0.038 0.000 1.420 35 E HN 0.316 nan 8.360 nan 0.000 0.755 36 Y N -0.502 119.711 120.300 -0.144 0.000 2.524 36 Y HA 0.316 4.866 4.550 -0.000 0.000 0.270 36 Y C 0.601 176.531 175.900 0.050 0.000 1.094 36 Y CA 0.478 58.488 58.100 -0.151 0.000 1.276 36 Y CB 0.514 38.757 38.460 -0.362 0.000 1.130 36 Y HN -0.009 nan 8.280 nan 0.000 0.536 37 F N 0.723 120.503 119.950 -0.283 0.000 2.668 37 F HA 0.202 4.729 4.527 -0.000 0.000 0.301 37 F C 0.802 176.448 175.800 -0.256 0.000 1.106 37 F CA -0.468 57.294 58.000 -0.396 0.000 1.289 37 F CB 0.211 38.864 39.000 -0.578 0.000 1.006 37 F HN -0.111 nan 8.300 nan 0.000 0.535 38 Q N 1.554 121.357 119.800 0.005 0.000 2.371 38 Q HA 0.229 4.569 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 1.013 56.811 55.803 -0.007 0.000 0.904 38 Q CB -0.020 28.721 28.738 0.005 0.000 1.507 38 Q HN 0.685 nan 8.270 nan 0.000 0.495 39 G N 3.411 112.188 108.800 -0.038 0.000 3.505 39 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.210 39 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.210 39 G C -0.126 174.731 174.900 -0.071 0.000 1.047 39 G CA -0.422 44.648 45.100 -0.049 0.000 0.884 39 G HN 0.485 nan 8.290 nan 0.000 0.434 40 L N 3.151 124.309 121.223 -0.108 0.000 2.302 40 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 40 L C 1.643 178.445 176.870 -0.113 0.000 1.090 40 L CA -0.762 53.995 54.840 -0.138 0.000 0.866 40 L CB 1.456 43.373 42.059 -0.237 0.000 1.244 40 L HN -0.025 nan 8.230 nan 0.000 0.435 41 V N 1.908 121.779 119.914 -0.071 0.000 3.330 41 V HA -0.181 3.939 4.120 -0.000 0.000 0.273 41 V C 2.374 178.441 176.094 -0.045 0.000 1.179 41 V CA 1.240 63.515 62.300 -0.041 0.000 1.174 41 V CB -0.953 30.855 31.823 -0.025 0.000 0.794 41 V HN 0.818 nan 8.190 nan 0.000 0.527 42 R N 1.774 122.224 120.500 -0.083 0.000 2.127 42 R HA 0.103 4.443 4.340 -0.000 0.000 0.217 42 R C 2.118 178.367 176.300 -0.085 0.000 1.074 42 R CA 1.568 57.617 56.100 -0.085 0.000 0.991 42 R CB -0.803 29.428 30.300 -0.116 0.000 0.895 42 R HN 0.328 nan 8.270 nan 0.000 0.450 43 A N 0.975 123.706 122.820 -0.148 0.000 1.892 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 43 A C 2.145 179.810 177.584 0.134 0.000 1.188 43 A CA 2.109 54.059 52.037 -0.145 0.000 0.631 43 A CB -1.285 17.508 19.000 -0.344 0.000 0.822 43 A HN 0.451 nan 8.150 nan 0.000 0.447 44 V N -2.548 117.464 119.914 0.163 0.000 3.207 44 V HA -0.097 4.023 4.120 -0.000 0.000 0.273 44 V C 2.049 178.268 176.094 0.208 0.000 1.182 44 V CA 1.791 64.257 62.300 0.277 0.000 1.186 44 V CB -1.816 30.111 31.823 0.173 0.000 0.801 44 V HN 0.593 nan 8.190 nan 0.000 0.548 45 A N 0.100 123.012 122.820 0.153 0.000 2.072 45 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 45 A C 2.454 180.129 177.584 0.153 0.000 1.156 45 A CA 1.306 53.410 52.037 0.112 0.000 0.701 45 A CB -0.599 18.428 19.000 0.045 0.000 0.816 45 A HN 0.962 nan 8.150 nan 0.000 0.458 46 A N -0.225 122.732 122.820 0.227 0.000 1.940 46 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 46 A C 1.121 178.782 177.584 0.129 0.000 1.176 46 A CA 1.140 53.314 52.037 0.227 0.000 0.631 46 A CB -0.436 18.813 19.000 0.416 0.000 0.814 46 A HN 0.368 nan 8.150 nan 0.000 0.446 47 L N 0.257 121.528 121.223 0.080 0.000 2.919 47 L HA 0.239 4.579 4.340 -0.000 0.000 0.242 47 L C 1.191 178.080 176.870 0.031 0.000 1.366 47 L CA 0.714 55.536 54.840 -0.029 0.000 1.212 47 L CB -0.686 41.317 42.059 -0.094 0.000 1.604 47 L HN 0.353 nan 8.230 nan 0.000 0.433 48 E N 0.872 121.139 120.200 0.111 0.000 2.228 48 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 48 E C -1.005 175.614 176.600 0.032 0.000 0.909 48 E CA 0.201 56.712 56.400 0.184 0.000 0.911 48 E CB -0.175 29.757 29.700 0.386 0.000 0.887 48 E HN 0.164 nan 8.360 nan 0.000 0.481 49 P HA -0.073 nan 4.420 nan 0.000 0.261 49 P C 0.350 177.395 177.300 -0.425 0.000 1.297 49 P CA 0.937 63.587 63.100 -0.749 0.000 0.757 49 P CB -0.066 31.358 31.700 -0.459 0.000 1.149 50 L N -1.438 119.628 121.223 -0.262 0.000 2.624 50 L HA 0.240 4.580 4.340 -0.000 0.000 0.222 50 L C 2.378 179.143 176.870 -0.174 0.000 1.046 50 L CA 0.008 54.716 54.840 -0.220 0.000 0.872 50 L CB -0.449 41.495 42.059 -0.192 0.000 1.190 50 L HN -0.187 nan 8.230 nan 0.000 0.487 51 R N 1.157 121.582 120.500 -0.124 0.000 2.377 51 R HA 0.005 4.345 4.340 -0.000 0.000 0.207 51 R C 1.835 178.073 176.300 -0.104 0.000 1.075 51 R CA 0.828 56.880 56.100 -0.079 0.000 1.035 51 R CB -0.204 30.079 30.300 -0.028 0.000 0.857 51 R HN 0.327 nan 8.270 nan 0.000 0.475 52 A N 0.534 123.246 122.820 -0.180 0.000 2.147 52 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 52 A C 1.802 179.248 177.584 -0.230 0.000 1.160 52 A CA 0.483 52.399 52.037 -0.202 0.000 0.781 52 A CB 0.418 19.239 19.000 -0.298 0.000 0.842 52 A HN 0.211 nan 8.150 nan 0.000 0.475 53 V N -4.876 114.893 119.914 -0.242 0.000 3.477 53 V HA 0.219 4.339 4.120 -0.000 0.000 0.297 53 V C 0.148 176.181 176.094 -0.102 0.000 1.433 53 V CA 0.454 62.612 62.300 -0.237 0.000 1.052 53 V CB -0.254 31.362 31.823 -0.345 0.000 0.895 53 V HN 0.360 nan 8.190 nan 0.000 0.438 54 D N 0.563 120.912 120.400 -0.086 0.000 3.059 54 D HA -0.330 4.310 4.640 -0.000 0.000 0.222 54 D C 1.520 177.818 176.300 -0.005 0.000 1.185 54 D CA 1.423 55.400 54.000 -0.038 0.000 0.904 54 D CB -0.878 39.910 40.800 -0.021 0.000 1.122 54 D HN 0.776 nan 8.370 nan 0.000 0.410 55 A N 0.244 123.060 122.820 -0.006 0.000 1.841 55 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 55 A C 2.151 179.757 177.584 0.036 0.000 1.195 55 A CA 1.703 53.781 52.037 0.068 0.000 0.611 55 A CB -0.319 18.720 19.000 0.065 0.000 0.835 55 A HN 0.375 nan 8.150 nan 0.000 0.443 56 L N -1.830 119.355 121.223 -0.063 0.000 3.651 56 L HA -0.347 3.993 4.340 -0.000 0.000 0.053 56 L C 1.411 178.282 176.870 0.002 0.000 4.116 56 L CA 1.809 56.610 54.840 -0.064 0.000 0.978 56 L CB -1.244 40.790 42.059 -0.041 0.000 3.353 56 L HN 0.502 nan 8.230 nan 0.000 0.708 57 G N -0.409 108.409 108.800 0.030 0.000 3.003 57 G HA2 0.306 4.266 3.960 -0.000 0.000 0.266 57 G HA3 0.306 4.266 3.960 -0.000 0.000 0.266 57 G C 0.688 175.645 174.900 0.094 0.000 0.755 57 G CA 0.262 45.392 45.100 0.050 0.000 2.061 57 G HN 0.543 nan 8.290 nan 0.000 0.599 58 R N -0.004 120.612 120.500 0.193 0.000 2.425 58 R HA 0.059 4.399 4.340 -0.000 0.000 0.299 58 R C -0.917 175.469 176.300 0.143 0.000 0.830 58 R CA -0.191 56.017 56.100 0.180 0.000 1.052 58 R CB 0.600 31.021 30.300 0.201 0.000 1.747 58 R HN 0.315 nan 8.270 nan 0.000 0.472 59 F N 2.038 121.920 119.950 -0.114 0.000 2.532 59 F HA 0.290 4.817 4.527 -0.000 0.000 0.365 59 F C -0.126 175.609 175.800 -0.108 0.000 1.112 59 F CA -1.619 56.286 58.000 -0.159 0.000 1.082 59 F CB 1.042 39.901 39.000 -0.235 0.000 1.319 59 F HN -0.262 nan 8.300 nan 0.000 0.457 60 D N 3.255 123.680 120.400 0.041 0.000 2.376 60 D HA 0.164 4.804 4.640 -0.000 0.000 0.278 60 D C 0.326 176.674 176.300 0.079 0.000 1.384 60 D CA 0.398 54.424 54.000 0.042 0.000 1.033 60 D CB 0.815 41.624 40.800 0.016 0.000 1.102 60 D HN 0.460 nan 8.370 nan 0.000 0.530 61 A N 3.384 126.251 122.820 0.078 0.000 2.301 61 A HA 0.276 4.596 4.320 -0.000 0.000 0.298 61 A C -0.826 176.849 177.584 0.152 0.000 1.185 61 A CA -0.613 51.484 52.037 0.099 0.000 0.830 61 A CB 0.582 19.590 19.000 0.013 0.000 1.112 61 A HN 0.517 nan 8.150 nan 0.000 0.508 62 Y N 3.631 123.976 120.300 0.076 0.000 2.464 62 Y HA 0.622 5.172 4.550 -0.000 0.000 0.326 62 Y C -0.824 175.060 175.900 -0.027 0.000 0.969 62 Y CA -0.880 57.260 58.100 0.066 0.000 1.270 62 Y CB 0.515 39.082 38.460 0.179 0.000 1.103 62 Y HN 0.535 nan 8.280 nan 0.000 0.491 63 I N 5.066 125.384 120.570 -0.421 0.000 2.530 63 I HA 0.443 4.613 4.170 -0.000 0.000 0.297 63 I C -0.480 175.294 176.117 -0.572 0.000 1.011 63 I CA -0.714 60.313 61.300 -0.455 0.000 1.107 63 I CB 2.300 40.172 38.000 -0.213 0.000 1.285 63 I HN 0.454 nan 8.210 nan 0.000 0.436 64 T N 5.125 119.368 114.554 -0.517 0.000 2.890 64 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 64 T C -0.988 173.580 174.700 -0.221 0.000 0.993 64 T CA -0.388 61.477 62.100 -0.391 0.000 0.979 64 T CB 1.746 70.378 68.868 -0.394 0.000 0.967 64 T HN 0.325 nan 8.240 nan 0.000 0.441 65 V N 4.626 124.459 119.914 -0.135 0.000 2.823 65 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 65 V C -1.407 174.687 176.094 0.001 0.000 1.072 65 V CA -0.734 61.546 62.300 -0.033 0.000 0.937 65 V CB 2.101 33.954 31.823 0.049 0.000 1.013 65 V HN 0.874 nan 8.190 nan 0.000 0.430 66 R N 2.925 123.439 120.500 0.023 0.000 2.643 66 R HA 0.726 5.066 4.340 -0.000 0.000 0.269 66 R C -0.470 175.856 176.300 0.042 0.000 1.037 66 R CA -0.179 55.943 56.100 0.036 0.000 0.894 66 R CB 2.076 32.383 30.300 0.012 0.000 1.238 66 R HN 1.660 nan 8.270 nan 0.000 0.459 67 G N 0.706 109.535 108.800 0.048 0.000 3.039 67 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 67 G HA3 0.351 4.311 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 -0.182 44.940 45.100 0.037 0.000 0.774 67 G HN 1.239 nan 8.290 nan 0.000 0.591 68 G N 0.356 109.172 108.800 0.026 0.000 2.475 68 G HA2 0.564 4.524 3.960 -0.000 0.000 0.223 68 G HA3 0.564 4.524 3.960 -0.000 0.000 0.223 68 G C 0.856 175.761 174.900 0.009 0.000 1.201 68 G CA 0.898 46.007 45.100 0.015 0.000 0.962 68 G HN 2.812 nan 8.290 nan 0.000 0.586 69 G N -0.936 107.859 108.800 -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 0.546 175.407 174.900 -0.066 0.000 1.334 69 G CA 0.607 45.687 45.100 -0.033 0.000 0.981 69 G HN 0.757 nan 8.290 nan 0.000 0.491 70 K N 0.620 120.955 120.400 -0.109 0.000 2.030 70 K HA -0.210 4.110 4.320 -0.000 0.000 0.222 70 K C 2.254 178.663 176.600 -0.318 0.000 1.056 70 K CA 2.044 58.191 56.287 -0.235 0.000 0.957 70 K CB -0.193 32.087 32.500 -0.366 0.000 0.727 70 K HN 0.405 nan 8.250 nan 0.000 0.452 71 S N -0.454 115.078 115.700 -0.279 0.000 2.954 71 S HA 0.037 4.507 4.470 -0.000 0.000 0.234 71 S C 0.921 175.432 174.600 -0.149 0.000 0.978 71 S CA 0.443 58.496 58.200 -0.245 0.000 1.045 71 S CB -0.308 62.774 63.200 -0.196 0.000 0.807 71 S HN 0.492 nan 8.310 nan 0.000 0.508 72 G N -0.303 108.427 108.800 -0.117 0.000 2.597 72 G HA2 0.113 4.073 3.960 -0.000 0.000 0.196 72 G HA3 0.113 4.073 3.960 -0.000 0.000 0.196 72 G C 1.124 176.009 174.900 -0.025 0.000 1.176 72 G CA -0.062 45.002 45.100 -0.060 0.000 0.747 72 G HN 0.498 nan 8.290 nan 0.000 0.821 73 Q N 0.191 119.986 119.800 -0.009 0.000 2.096 73 Q HA 0.178 4.518 4.340 -0.000 0.000 0.197 73 Q C 2.409 178.465 176.000 0.093 0.000 0.964 73 Q CA 0.760 56.604 55.803 0.068 0.000 0.838 73 Q CB -0.092 28.738 28.738 0.153 0.000 0.906 73 Q HN 0.463 nan 8.270 nan 0.000 0.444 74 I N 1.716 122.305 120.570 0.033 0.000 2.236 74 I HA -0.333 3.837 4.170 -0.000 0.000 0.249 74 I C 1.458 177.618 176.117 0.073 0.000 1.102 74 I CA 1.207 62.551 61.300 0.073 0.000 1.365 74 I CB -0.454 37.455 38.000 -0.153 0.000 1.051 74 I HN 0.234 nan 8.210 nan 0.000 0.420 75 D N 0.992 121.400 120.400 0.013 0.000 2.224 75 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 75 D C 2.225 178.541 176.300 0.026 0.000 0.965 75 D CA 1.419 55.422 54.000 0.006 0.000 0.852 75 D CB 0.123 40.908 40.800 -0.025 0.000 0.947 75 D HN 0.423 nan 8.370 nan 0.000 0.494 76 A N 0.951 123.795 122.820 0.039 0.000 1.935 76 A HA -0.006 4.314 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 0.226 52.286 52.037 0.038 0.000 0.640 76 A CB -0.427 18.596 19.000 0.037 0.000 0.825 76 A HN 0.083 nan 8.150 nan 0.000 0.447 77 I N -0.135 120.482 120.570 0.079 0.000 2.208 77 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 77 I C 2.377 178.537 176.117 0.071 0.000 1.097 77 I CA 1.752 63.100 61.300 0.081 0.000 1.363 77 I CB -0.157 37.948 38.000 0.175 0.000 1.051 77 I HN 0.344 nan 8.210 nan 0.000 0.413 78 K N 0.858 121.317 120.400 0.098 0.000 2.585 78 K HA -0.153 4.167 4.320 -0.000 0.000 0.194 78 K C 1.810 178.491 176.600 0.135 0.000 1.037 78 K CA 0.644 57.010 56.287 0.132 0.000 0.964 78 K CB 0.223 32.796 32.500 0.122 0.000 0.787 78 K HN 0.271 nan 8.250 nan 0.000 0.488 79 L N -0.787 120.481 121.223 0.075 0.000 2.349 79 L HA 0.177 4.517 4.340 -0.000 0.000 0.200 79 L C 1.943 178.828 176.870 0.025 0.000 1.064 79 L CA 1.588 56.467 54.840 0.064 0.000 0.821 79 L CB -1.010 41.073 42.059 0.040 0.000 1.027 79 L HN 0.255 nan 8.230 nan 0.000 0.476 80 G N 0.888 109.675 108.800 -0.021 0.000 2.404 80 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 80 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 80 G C 1.515 176.362 174.900 -0.089 0.000 1.174 80 G CA 0.607 45.645 45.100 -0.104 0.000 0.780 80 G HN 0.275 nan 8.290 nan 0.000 0.537 81 I N 1.944 122.481 120.570 -0.054 0.000 2.335 81 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 81 I C 2.937 179.034 176.117 -0.033 0.000 1.129 81 I CA 1.223 62.490 61.300 -0.055 0.000 1.402 81 I CB -0.972 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 -0.229 122.599 122.820 0.013 0.000 2.251 82 A HA -0.028 4.292 4.320 -0.000 0.000 0.209 82 A C 2.344 179.958 177.584 0.050 0.000 1.187 82 A CA 0.300 52.357 52.037 0.032 0.000 0.823 82 A CB -0.349 18.732 19.000 0.135 0.000 0.846 82 A HN 0.389 nan 8.150 nan 0.000 0.486 83 R N -1.687 118.829 120.500 0.027 0.000 2.394 83 R HA 0.336 4.676 4.340 -0.000 0.000 0.220 83 R C 1.795 178.118 176.300 0.038 0.000 0.887 83 R CA 0.988 57.108 56.100 0.034 0.000 1.034 83 R CB 0.026 30.334 30.300 0.013 0.000 1.179 83 R HN 0.306 nan 8.270 nan 0.000 0.561 84 A N 1.364 124.194 122.820 0.017 0.000 1.840 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 84 A C 1.846 179.529 177.584 0.165 0.000 1.198 84 A CA 1.178 53.258 52.037 0.072 0.000 0.608 84 A CB -0.366 18.662 19.000 0.046 0.000 0.839 84 A HN 0.284 nan 8.150 nan 0.000 0.443 85 L N -1.220 120.081 121.223 0.129 0.000 2.291 85 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 85 L C 2.052 178.877 176.870 -0.076 0.000 1.120 85 L CA 1.228 56.131 54.840 0.105 0.000 0.799 85 L CB -1.525 40.573 42.059 0.065 0.000 0.925 85 L HN 0.103 nan 8.230 nan 0.000 0.446 86 V N -0.448 119.506 119.914 0.066 0.000 2.667 86 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 86 V C 2.612 178.719 176.094 0.022 0.000 1.065 86 V CA 1.810 64.161 62.300 0.084 0.000 1.083 86 V CB 0.074 31.966 31.823 0.115 0.000 0.692 86 V HN 0.792 nan 8.190 nan 0.000 0.468 87 Q N -0.598 119.233 119.800 0.052 0.000 1.946 87 Q HA -0.173 4.167 4.340 -0.000 0.000 0.199 87 Q C 1.089 177.089 176.000 0.001 0.000 0.979 87 Q CA 1.627 57.470 55.803 0.066 0.000 0.834 87 Q CB -0.268 28.566 28.738 0.160 0.000 0.899 87 Q HN 0.651 nan 8.270 nan 0.000 0.431 88 Y N 1.743 121.904 120.300 -0.231 0.000 3.057 88 Y HA 0.216 4.766 4.550 -0.000 0.000 0.389 88 Y C -0.515 175.149 175.900 -0.393 0.000 1.049 88 Y CA 0.234 58.057 58.100 -0.463 0.000 1.876 88 Y CB -0.322 37.421 38.460 -1.195 0.000 1.918 88 Y HN 0.141 nan 8.280 nan 0.000 0.446 89 N N -0.714 117.831 118.700 -0.259 0.000 3.997 89 N HA 0.035 4.775 4.740 -0.000 0.000 0.209 89 N C -2.506 172.904 175.510 -0.167 0.000 1.108 89 N CA -0.632 52.203 53.050 -0.359 0.000 1.020 89 N CB 2.054 39.886 38.487 -1.091 0.000 1.628 89 N HN -0.103 nan 8.380 nan 0.000 0.588 90 P HA 0.073 nan 4.420 nan 0.000 0.213 90 P C -0.030 177.394 177.300 0.207 0.000 1.156 90 P CA 0.949 64.097 63.100 0.080 0.000 0.884 90 P CB 0.526 32.256 31.700 0.050 0.000 0.774 91 D N -0.079 120.504 120.400 0.304 0.000 2.629 91 D HA -0.046 4.594 4.640 -0.000 0.000 0.259 91 D C -0.464 175.998 176.300 0.270 0.000 1.305 91 D CA 0.676 54.827 54.000 0.251 0.000 0.937 91 D CB -0.692 40.212 40.800 0.172 0.000 1.055 91 D HN 0.288 nan 8.370 nan 0.000 0.471 92 Y N -0.195 120.109 120.300 0.007 0.000 2.562 92 Y HA 0.269 4.819 4.550 -0.000 0.000 0.363 92 Y C 1.151 177.048 175.900 -0.005 0.000 0.991 92 Y CA -0.606 57.489 58.100 -0.008 0.000 1.121 92 Y CB 0.599 39.061 38.460 0.003 0.000 1.159 92 Y HN -0.145 nan 8.280 nan 0.000 0.651 93 R N 0.501 121.048 120.500 0.079 0.000 4.485 93 R HA 0.386 4.726 4.340 -0.000 0.000 0.062 93 R C 1.264 177.581 176.300 0.027 0.000 0.733 93 R CA 1.013 57.148 56.100 0.059 0.000 1.826 93 R CB -0.443 29.896 30.300 0.066 0.000 1.459 93 R HN 0.152 nan 8.270 nan 0.000 0.422 94 A N 1.385 124.216 122.820 0.018 0.000 2.215 94 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 94 A C 0.158 177.735 177.584 -0.012 0.000 1.296 94 A CA 1.497 53.539 52.037 0.008 0.000 0.918 94 A CB -0.497 18.508 19.000 0.008 0.000 0.806 94 A HN 0.403 nan 8.150 nan 0.000 0.490 95 K N -3.408 116.975 120.400 -0.029 0.000 2.614 95 K HA 0.288 4.608 4.320 -0.000 0.000 0.192 95 K C 0.111 176.667 176.600 -0.073 0.000 1.398 95 K CA 0.042 56.295 56.287 -0.057 0.000 1.074 95 K CB -0.570 31.864 32.500 -0.109 0.000 1.182 95 K HN 0.094 nan 8.250 nan 0.000 0.604 96 L N 0.335 121.537 121.223 -0.034 0.000 2.993 96 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 96 L C 1.648 178.582 176.870 0.107 0.000 1.154 96 L CA 0.484 55.312 54.840 -0.021 0.000 0.972 96 L CB 0.583 42.610 42.059 -0.053 0.000 1.373 96 L HN 0.234 nan 8.230 nan 0.000 0.564 97 K N 0.414 120.859 120.400 0.076 0.000 2.063 97 K HA 0.140 4.460 4.320 -0.000 0.000 0.204 97 K C -1.042 175.606 176.600 0.081 0.000 1.039 97 K CA 0.694 57.029 56.287 0.080 0.000 0.957 97 K CB -0.658 31.873 32.500 0.053 0.000 0.764 97 K HN 0.087 nan 8.250 nan 0.000 0.447 98 P HA -0.053 nan 4.420 nan 0.000 0.251 98 P C 0.403 177.752 177.300 0.081 0.000 1.251 98 P CA 0.709 63.842 63.100 0.054 0.000 0.763 98 P CB 0.275 31.997 31.700 0.037 0.000 1.067 99 L N -3.327 117.981 121.223 0.143 0.000 2.902 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.254 99 L C 1.485 178.478 176.870 0.206 0.000 1.115 99 L CA 1.013 55.999 54.840 0.244 0.000 0.947 99 L CB -1.103 41.262 42.059 0.510 0.000 1.369 99 L HN 0.115 nan 8.230 nan 0.000 0.538 100 G N 0.759 109.677 108.800 0.196 0.000 2.321 100 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.287 100 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.287 100 G C 0.671 175.660 174.900 0.147 0.000 1.018 100 G CA 0.654 45.833 45.100 0.132 0.000 0.855 100 G HN 0.277 nan 8.290 nan 0.000 0.507 101 F N -0.812 119.140 119.950 0.003 0.000 2.583 101 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 101 F C 2.440 178.245 175.800 0.009 0.000 1.131 101 F CA 1.031 59.033 58.000 0.004 0.000 1.467 101 F CB -0.201 38.799 39.000 0.001 0.000 1.097 101 F HN 0.353 nan 8.300 nan 0.000 0.586 102 L N -1.034 120.307 121.223 0.196 0.000 2.446 102 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 102 L C 1.198 178.112 176.870 0.073 0.000 1.116 102 L CA 0.337 55.248 54.840 0.118 0.000 0.844 102 L CB -0.288 41.833 42.059 0.103 0.000 0.970 102 L HN -0.072 nan 8.230 nan 0.000 0.457 103 T N -0.920 113.667 114.554 0.055 0.000 2.795 103 T HA -0.017 4.333 4.350 -0.000 0.000 0.314 103 T C 1.106 175.818 174.700 0.020 0.000 1.069 103 T CA -0.296 61.820 62.100 0.027 0.000 1.071 103 T CB 1.286 70.158 68.868 0.007 0.000 0.988 103 T HN 0.048 nan 8.240 nan 0.000 0.543 104 R N 0.590 121.099 120.500 0.014 0.000 2.062 104 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 104 R C -0.182 176.118 176.300 0.001 0.000 1.161 104 R CA 0.642 56.749 56.100 0.012 0.000 0.994 104 R CB -0.523 29.786 30.300 0.015 0.000 0.888 104 R HN 0.831 nan 8.270 nan 0.000 0.442 105 D N -2.217 118.180 120.400 -0.004 0.000 3.579 105 D HA -0.073 4.567 4.640 -0.000 0.000 0.236 105 D C 0.287 176.583 176.300 -0.007 0.000 1.020 105 D CA 0.724 54.717 54.000 -0.012 0.000 1.030 105 D CB -0.961 39.827 40.800 -0.020 0.000 0.902 105 D HN 0.246 nan 8.370 nan 0.000 0.409 106 A N 3.116 125.933 122.820 -0.005 0.000 2.032 106 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 106 A C 1.240 178.821 177.584 -0.006 0.000 1.165 106 A CA 1.307 53.342 52.037 -0.003 0.000 0.645 106 A CB -0.171 18.828 19.000 -0.002 0.000 0.807 106 A HN 0.545 nan 8.150 nan 0.000 0.453 107 R N 0.004 120.498 120.500 -0.009 0.000 3.252 107 R HA 0.152 4.492 4.340 -0.000 0.000 0.333 107 R C -0.691 175.603 176.300 -0.010 0.000 0.722 107 R CA 0.640 56.733 56.100 -0.011 0.000 1.078 107 R CB -0.534 29.756 30.300 -0.016 0.000 0.898 107 R HN 0.370 nan 8.270 nan 0.000 0.379 108 V N -0.306 119.603 119.914 -0.008 0.000 2.841 108 V HA 0.324 4.444 4.120 -0.000 0.000 0.310 108 V C 0.261 176.351 176.094 -0.006 0.000 1.090 108 V CA -1.427 60.869 62.300 -0.007 0.000 0.930 108 V CB 1.951 33.772 31.823 -0.004 0.000 1.014 108 V HN 0.270 nan 8.190 nan 0.000 0.425 109 V N 3.733 123.643 119.914 -0.007 0.000 2.506 109 V HA 0.026 4.146 4.120 -0.000 0.000 0.296 109 V C 0.911 177.003 176.094 -0.004 0.000 1.004 109 V CA 0.573 62.870 62.300 -0.005 0.000 1.150 109 V CB -0.497 31.324 31.823 -0.005 0.000 0.911 109 V HN 1.175 nan 8.190 nan 0.000 0.476 110 E N 6.265 126.464 120.200 -0.002 0.000 2.349 110 E HA 0.356 4.706 4.350 -0.000 0.000 0.265 110 E C 0.427 177.026 176.600 -0.002 0.000 1.064 110 E CA -0.977 55.421 56.400 -0.003 0.000 0.886 110 E CB 0.949 30.648 29.700 -0.002 0.000 1.036 110 E HN 0.589 nan 8.360 nan 0.000 0.413 111 R N 1.842 122.338 120.500 -0.007 0.000 2.644 111 R HA -0.122 4.218 4.340 -0.000 0.000 0.265 111 R C -0.315 175.983 176.300 -0.003 0.000 0.985 111 R CA 0.368 56.462 56.100 -0.011 0.000 1.097 111 R CB 0.497 30.783 30.300 -0.022 0.000 0.931 111 R HN 0.650 nan 8.270 nan 0.000 0.419 112 K N 4.023 124.422 120.400 -0.001 0.000 2.266 112 K HA 0.099 4.419 4.320 -0.000 0.000 0.274 112 K C -0.744 175.865 176.600 0.015 0.000 1.090 112 K CA -0.497 55.798 56.287 0.014 0.000 0.925 112 K CB 0.620 33.133 32.500 0.020 0.000 1.225 112 K HN 0.359 nan 8.250 nan 0.000 0.458 113 K N 2.993 123.413 120.400 0.034 0.000 2.276 113 K HA 0.035 4.355 4.320 -0.000 0.000 0.259 113 K C -0.260 176.447 176.600 0.180 0.000 1.001 113 K CA -0.129 56.202 56.287 0.072 0.000 0.927 113 K CB 0.190 32.757 32.500 0.113 0.000 0.969 113 K HN 0.440 nan 8.250 nan 0.000 0.490 114 Y N -1.391 118.891 120.300 -0.031 0.000 2.346 114 Y HA 0.349 4.899 4.550 -0.000 0.000 0.330 114 Y C 1.137 177.002 175.900 -0.059 0.000 1.178 114 Y CA -0.710 57.365 58.100 -0.042 0.000 1.331 114 Y CB 0.499 38.938 38.460 -0.035 0.000 1.253 114 Y HN 0.728 nan 8.280 nan 0.000 0.529 115 G N 2.369 111.154 108.800 -0.025 0.000 2.149 115 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 115 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 115 G C -0.552 174.273 174.900 -0.126 0.000 1.018 115 G CA -0.332 44.675 45.100 -0.154 0.000 0.728 115 G HN 0.516 nan 8.290 nan 0.000 0.508 116 K N -0.096 120.248 120.400 -0.093 0.000 2.761 116 K HA 0.283 4.603 4.320 -0.000 0.000 0.257 116 K C 0.860 177.441 176.600 -0.031 0.000 1.053 116 K CA -0.818 55.433 56.287 -0.059 0.000 1.035 116 K CB 0.520 33.027 32.500 0.012 0.000 1.267 116 K HN 0.208 nan 8.250 nan 0.000 0.505 117 H N 1.502 120.584 119.070 0.020 0.000 2.337 117 H HA -0.176 4.380 4.556 -0.000 0.000 0.288 117 H C 0.090 175.429 175.328 0.018 0.000 1.117 117 H CA 1.627 57.685 56.048 0.018 0.000 1.205 117 H CB 0.469 30.239 29.762 0.013 0.000 1.353 117 H HN 0.297 nan 8.280 nan 0.000 0.480 118 K N -0.792 119.693 120.400 0.142 0.000 3.202 118 K HA 0.395 4.715 4.320 -0.000 0.000 0.206 118 K C 0.469 177.100 176.600 0.052 0.000 1.142 118 K CA 0.407 56.742 56.287 0.081 0.000 0.979 118 K CB 1.155 33.695 32.500 0.065 0.000 0.863 118 K HN 0.301 nan 8.250 nan 0.000 0.479 119 A N 0.309 123.157 122.820 0.046 0.000 2.079 119 A HA -0.312 4.008 4.320 -0.000 0.000 0.230 119 A C 1.519 179.122 177.584 0.032 0.000 0.537 119 A CA 1.852 53.910 52.037 0.033 0.000 1.134 119 A CB -0.873 18.140 19.000 0.023 0.000 1.423 119 A HN 0.506 nan 8.150 nan 0.000 0.706 120 R N -1.529 118.991 120.500 0.033 0.000 2.470 120 R HA 0.208 4.548 4.340 -0.000 0.000 0.210 120 R C 1.111 177.431 176.300 0.034 0.000 0.873 120 R CA 0.111 56.228 56.100 0.028 0.000 1.015 120 R CB 0.327 30.639 30.300 0.021 0.000 1.348 120 R HN 0.579 nan 8.270 nan 0.000 0.650 121 R N 1.198 121.726 120.500 0.046 0.000 2.756 121 R HA 0.206 4.546 4.340 -0.000 0.000 0.264 121 R C -0.884 175.460 176.300 0.074 0.000 1.026 121 R CA 0.398 56.535 56.100 0.062 0.000 1.121 121 R CB 0.726 31.072 30.300 0.076 0.000 0.999 121 R HN 0.098 nan 8.270 nan 0.000 0.449 122 A N 4.442 127.310 122.820 0.081 0.000 2.346 122 A HA 0.673 4.993 4.320 -0.000 0.000 0.313 122 A C -2.370 175.306 177.584 0.153 0.000 1.140 122 A CA -1.601 50.477 52.037 0.067 0.000 0.826 122 A CB 1.243 20.259 19.000 0.026 0.000 1.332 122 A HN 0.657 nan 8.150 nan 0.000 0.457 123 P HA 0.137 nan 4.420 nan 0.000 0.274 123 P C -0.979 176.416 177.300 0.159 0.000 1.256 123 P CA -0.271 62.949 63.100 0.200 0.000 0.795 123 P CB 0.450 32.167 31.700 0.029 0.000 1.038 124 Q N 0.721 120.619 119.800 0.164 0.000 2.281 124 Q HA 0.066 4.406 4.340 -0.000 0.000 0.267 124 Q C -0.432 175.674 176.000 0.178 0.000 1.053 124 Q CA 0.175 56.059 55.803 0.134 0.000 0.905 124 Q CB -0.175 28.616 28.738 0.089 0.000 1.195 124 Q HN 0.537 nan 8.270 nan 0.000 0.398 125 Y N 2.104 122.416 120.300 0.020 0.000 2.402 125 Y HA -0.001 4.549 4.550 -0.000 0.000 0.333 125 Y C 0.508 176.413 175.900 0.007 0.000 1.076 125 Y CA -0.049 58.056 58.100 0.010 0.000 1.299 125 Y CB 0.780 39.244 38.460 0.006 0.000 1.197 125 Y HN 0.604 nan 8.280 nan 0.000 0.517 126 S N 4.435 120.230 115.700 0.159 0.000 2.694 126 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 126 S C 1.109 175.556 174.600 -0.256 0.000 1.012 126 S CA 0.330 58.482 58.200 -0.081 0.000 0.896 126 S CB 0.101 63.312 63.200 0.019 0.000 0.838 126 S HN 0.876 nan 8.310 nan 0.000 0.604 127 K N 0.450 120.804 120.400 -0.076 0.000 4.998 127 K HA -0.250 4.070 4.320 -0.000 0.000 0.444 127 K C 0.481 177.056 176.600 -0.041 0.000 0.393 127 K CA 1.376 57.628 56.287 -0.058 0.000 1.908 127 K CB -1.460 30.866 32.500 -0.291 0.000 0.757 127 K HN 0.433 nan 8.250 nan 0.000 0.588 128 R N 0.000 120.455 120.500 -0.075 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 128 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535