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 2p7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSXXXXXXX LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 I N 3.150 123.714 120.570 -0.011 0.000 2.598 2 I HA 0.147 4.318 4.170 0.001 0.000 0.284 2 I C 1.537 177.649 176.117 -0.008 0.000 1.140 2 I CA 0.253 61.546 61.300 -0.012 0.000 1.420 2 I CB 1.253 39.240 38.000 -0.021 0.000 1.387 2 I HN 1.010 nan 8.210 nan 0.000 0.553 3 S N 4.465 120.164 115.700 -0.002 0.000 2.472 3 S HA -0.036 4.434 4.470 0.001 0.000 0.213 3 S C 0.842 175.444 174.600 0.003 0.000 1.064 3 S CA 1.175 59.378 58.200 0.004 0.000 1.144 3 S CB -0.185 63.023 63.200 0.015 0.000 1.085 3 S HN 0.904 nan 8.310 nan 0.000 0.405 4 G N -0.166 108.638 108.800 0.006 0.000 3.214 4 G HA2 0.581 4.542 3.960 0.001 0.000 0.188 4 G HA3 0.581 4.542 3.960 0.001 0.000 0.188 4 G C -1.496 173.399 174.900 -0.010 0.000 1.126 4 G CA -0.685 44.416 45.100 0.001 0.000 0.796 4 G HN 0.338 nan 8.290 nan 0.000 0.631 5 L N 0.795 122.014 121.223 -0.007 0.000 2.350 5 L HA 0.537 4.878 4.340 0.001 0.000 0.275 5 L C 1.693 178.571 176.870 0.013 0.000 1.099 5 L CA 0.188 55.010 54.840 -0.029 0.000 0.808 5 L CB 1.853 43.893 42.059 -0.031 0.000 1.149 5 L HN 0.498 nan 8.230 nan 0.000 0.442 6 S N 2.641 118.310 115.700 -0.051 0.000 2.339 6 S HA 0.144 4.615 4.470 0.001 0.000 0.213 6 S C -0.054 174.619 174.600 0.122 0.000 1.033 6 S CA 0.545 58.779 58.200 0.057 0.000 0.950 6 S CB -0.050 63.113 63.200 -0.061 0.000 0.893 6 S HN 0.840 nan 8.310 nan 0.000 0.492 7 H N -1.644 117.323 119.070 -0.173 0.000 3.024 7 H HA 0.402 4.958 4.556 0.001 0.000 0.324 7 H C -1.679 173.507 175.328 -0.237 0.000 1.347 7 H CA -0.888 54.981 56.048 -0.297 0.000 1.182 7 H CB 0.026 29.188 29.762 -0.999 0.000 1.889 7 H HN 0.224 nan 8.280 nan 0.000 0.528 8 I N 1.828 122.366 120.570 -0.054 0.000 2.377 8 I HA 0.269 4.440 4.170 0.001 0.000 0.293 8 I C -0.105 176.022 176.117 0.016 0.000 0.987 8 I CA -0.389 60.875 61.300 -0.060 0.000 1.185 8 I CB 1.949 39.921 38.000 -0.047 0.000 1.341 8 I HN 0.512 nan 8.210 nan 0.000 0.455 9 T N 7.161 121.726 114.554 0.017 0.000 2.771 9 T HA 0.608 4.959 4.350 0.001 0.000 0.281 9 T C -0.313 174.393 174.700 0.009 0.000 0.982 9 T CA -0.502 61.626 62.100 0.048 0.000 0.978 9 T CB 1.002 69.915 68.868 0.075 0.000 0.930 9 T HN 0.268 nan 8.240 nan 0.000 0.447 10 L N 3.840 125.074 121.223 0.019 0.000 2.365 10 L HA 0.580 4.921 4.340 0.001 0.000 0.273 10 L C -0.806 176.126 176.870 0.104 0.000 1.000 10 L CA -1.276 53.551 54.840 -0.021 0.000 0.819 10 L CB 1.820 43.752 42.059 -0.211 0.000 1.284 10 L HN 0.412 nan 8.230 nan 0.000 0.418 11 I N 4.323 125.010 120.570 0.196 0.000 2.339 11 I HA 0.415 4.585 4.170 0.001 0.000 0.290 11 I C 0.067 176.311 176.117 0.212 0.000 0.994 11 I CA -0.635 60.767 61.300 0.169 0.000 1.191 11 I CB 1.495 39.560 38.000 0.109 0.000 1.343 11 I HN 0.226 nan 8.210 nan 0.000 0.458 12 V N 2.733 122.741 119.914 0.156 0.000 2.823 12 V HA 0.772 4.893 4.120 0.001 0.000 0.312 12 V C 0.753 176.899 176.094 0.087 0.000 1.072 12 V CA -0.536 61.845 62.300 0.134 0.000 0.937 12 V CB 1.227 33.146 31.823 0.160 0.000 1.013 12 V HN 0.735 nan 8.190 nan 0.000 0.430 13 K N 1.641 122.083 120.400 0.069 0.000 1.973 13 K HA -0.027 4.294 4.320 0.001 0.000 0.210 13 K C 0.889 177.521 176.600 0.053 0.000 1.045 13 K CA 1.918 58.234 56.287 0.048 0.000 0.937 13 K CB -0.505 32.014 32.500 0.032 0.000 0.721 13 K HN 0.942 nan 8.250 nan 0.000 0.438 14 D N 0.098 120.538 120.400 0.066 0.000 2.232 14 D HA 0.232 4.873 4.640 0.001 0.000 0.242 14 D C 0.820 177.178 176.300 0.097 0.000 1.093 14 D CA -0.522 53.514 54.000 0.060 0.000 0.845 14 D CB 1.535 42.351 40.800 0.027 0.000 1.124 14 D HN 0.023 nan 8.370 nan 0.000 0.467 15 L N 5.344 126.620 121.223 0.087 0.000 1.960 15 L HA -0.073 4.268 4.340 0.001 0.000 0.209 15 L C 1.726 178.676 176.870 0.133 0.000 1.090 15 L CA 1.378 56.285 54.840 0.112 0.000 0.759 15 L CB -1.117 40.996 42.059 0.090 0.000 0.892 15 L HN 0.444 nan 8.230 nan 0.000 0.436 16 N N 0.267 119.032 118.700 0.109 0.000 2.139 16 N HA -0.309 4.431 4.740 0.001 0.000 0.199 16 N C 1.844 177.439 175.510 0.141 0.000 1.003 16 N CA 1.910 55.030 53.050 0.117 0.000 0.892 16 N CB -0.475 38.059 38.487 0.078 0.000 1.039 16 N HN 0.419 nan 8.380 nan 0.000 0.461 17 K N 0.123 120.598 120.400 0.125 0.000 2.057 17 K HA -0.034 4.287 4.320 0.001 0.000 0.206 17 K C 1.918 178.750 176.600 0.387 0.000 1.050 17 K CA 1.303 57.680 56.287 0.150 0.000 0.935 17 K CB -0.136 32.350 32.500 -0.024 0.000 0.715 17 K HN 0.111 nan 8.250 nan 0.000 0.439 18 T N 0.540 115.300 114.554 0.344 0.000 2.746 18 T HA -0.117 4.234 4.350 0.001 0.000 0.267 18 T C 1.625 176.459 174.700 0.222 0.000 1.039 18 T CA 1.866 64.130 62.100 0.273 0.000 1.142 18 T CB -0.271 68.679 68.868 0.137 0.000 0.866 18 T HN 0.384 nan 8.240 nan 0.000 0.444 19 T N 2.152 116.815 114.554 0.182 0.000 2.580 19 T HA -0.170 4.181 4.350 0.001 0.000 0.265 19 T C 2.279 177.054 174.700 0.126 0.000 1.063 19 T CA 1.509 63.679 62.100 0.117 0.000 1.170 19 T CB -0.867 68.151 68.868 0.249 0.000 0.863 19 T HN 0.445 nan 8.240 nan 0.000 0.418 20 A N 1.374 124.311 122.820 0.194 0.000 1.896 20 A HA -0.192 4.129 4.320 0.001 0.000 0.220 20 A C 2.042 179.749 177.584 0.205 0.000 1.206 20 A CA 2.334 54.480 52.037 0.182 0.000 0.647 20 A CB -1.357 17.755 19.000 0.187 0.000 0.828 20 A HN 0.549 nan 8.150 nan 0.000 0.455 21 F N 0.457 120.493 119.950 0.143 0.000 2.063 21 F HA -0.271 4.257 4.527 0.001 0.000 0.298 21 F C 1.999 177.812 175.800 0.022 0.000 1.109 21 F CA 2.263 60.319 58.000 0.093 0.000 1.212 21 F CB -0.285 38.729 39.000 0.024 0.000 0.973 21 F HN 0.198 nan 8.300 nan 0.000 0.480 22 L N 0.291 121.637 121.223 0.205 0.000 1.994 22 L HA -0.254 4.087 4.340 0.001 0.000 0.208 22 L C 2.778 179.601 176.870 -0.079 0.000 1.071 22 L CA 1.936 56.736 54.840 -0.067 0.000 0.745 22 L CB -1.121 40.705 42.059 -0.388 0.000 0.892 22 L HN 0.377 nan 8.230 nan 0.000 0.431 23 Q N -0.860 118.893 119.800 -0.079 0.000 2.364 23 Q HA -0.149 4.191 4.340 0.001 0.000 0.207 23 Q C 1.498 177.493 176.000 -0.008 0.000 0.970 23 Q CA 1.090 56.892 55.803 -0.002 0.000 0.888 23 Q CB -0.269 28.512 28.738 0.070 0.000 0.951 23 Q HN 0.459 nan 8.270 nan 0.000 0.469 24 N N 1.231 119.907 118.700 -0.039 0.000 2.132 24 N HA 0.046 4.786 4.740 0.001 0.000 0.187 24 N C 1.805 177.224 175.510 -0.151 0.000 1.038 24 N CA 1.090 54.092 53.050 -0.081 0.000 0.846 24 N CB -0.017 38.427 38.487 -0.071 0.000 1.012 24 N HN 0.266 nan 8.380 nan 0.000 0.429 25 I N -0.588 119.837 120.570 -0.241 0.000 2.296 25 I HA -0.096 4.074 4.170 0.001 0.000 0.242 25 I C 1.040 176.976 176.117 -0.301 0.000 1.087 25 I CA 0.836 61.920 61.300 -0.360 0.000 1.393 25 I CB -0.134 37.456 38.000 -0.683 0.000 1.093 25 I HN -0.049 nan 8.210 nan 0.000 0.421 26 F N 0.722 120.493 119.950 -0.298 0.000 2.789 26 F HA 0.160 4.687 4.527 0.000 0.000 0.300 26 F C 0.729 176.436 175.800 -0.155 0.000 1.132 26 F CA 0.013 57.845 58.000 -0.281 0.000 1.404 26 F CB -1.086 37.650 39.000 -0.440 0.000 1.114 26 F HN 0.119 nan 8.300 nan 0.000 0.584 27 N N 0.165 118.890 118.700 0.041 0.000 2.727 27 N HA -0.176 4.565 4.740 0.001 0.000 0.249 27 N C -0.045 175.512 175.510 0.079 0.000 1.048 27 N CA -0.112 52.960 53.050 0.036 0.000 0.714 27 N CB -0.724 37.776 38.487 0.022 0.000 0.959 27 N HN 0.277 nan 8.380 nan 0.000 0.544 28 A N 0.792 123.661 122.820 0.082 0.000 2.477 28 A HA 0.282 4.603 4.320 0.001 0.000 0.246 28 A C 0.370 178.112 177.584 0.264 0.000 1.078 28 A CA 0.214 52.346 52.037 0.159 0.000 0.770 28 A CB 0.406 19.431 19.000 0.041 0.000 1.011 28 A HN 0.300 nan 8.150 nan 0.000 0.494 29 E N 1.496 121.857 120.200 0.269 0.000 2.200 29 E HA 0.280 4.631 4.350 0.001 0.000 0.283 29 E C -0.009 176.761 176.600 0.283 0.000 1.015 29 E CA -0.187 56.351 56.400 0.231 0.000 0.819 29 E CB 0.975 30.755 29.700 0.134 0.000 1.081 29 E HN 0.704 nan 8.360 nan 0.000 0.397 30 E N 2.637 122.962 120.200 0.209 0.000 2.383 30 E HA 0.071 4.421 4.350 0.001 0.000 0.264 30 E C 0.239 176.789 176.600 -0.083 0.000 1.050 30 E CA 0.066 56.398 56.400 -0.114 0.000 0.896 30 E CB 0.662 30.277 29.700 -0.141 0.000 0.982 30 E HN 0.561 nan 8.360 nan 0.000 0.424 31 I N 2.386 122.878 120.570 -0.130 0.000 2.899 31 I HA 0.186 4.357 4.170 0.001 0.000 0.257 31 I C 0.438 176.536 176.117 -0.033 0.000 1.115 31 I CA 0.861 62.143 61.300 -0.030 0.000 1.451 31 I CB 0.322 38.337 38.000 0.024 0.000 1.251 31 I HN 0.587 nan 8.210 nan 0.000 0.456 32 Y N -0.421 119.842 120.300 -0.062 0.000 2.818 32 Y HA 0.753 5.304 4.550 0.001 0.000 0.341 32 Y C -0.385 175.381 175.900 -0.222 0.000 1.283 32 Y CA -1.058 56.980 58.100 -0.105 0.000 1.075 32 Y CB 0.241 38.678 38.460 -0.038 0.000 1.370 32 Y HN 0.063 nan 8.280 nan 0.000 0.448 42 S N 1.120 116.814 115.700 -0.010 0.000 2.451 42 S HA 0.658 5.129 4.470 0.001 0.000 0.301 42 S C 0.058 174.641 174.600 -0.028 0.000 1.116 42 S CA 0.629 58.822 58.200 -0.012 0.000 1.093 42 S CB 1.004 64.201 63.200 -0.005 0.000 1.017 42 S HN 2.161 nan 8.310 nan 0.000 0.482 43 K N 3.457 123.844 120.400 -0.021 0.000 2.378 43 K HA 0.464 4.785 4.320 0.001 0.000 0.288 43 K C 0.108 176.683 176.600 -0.042 0.000 1.057 43 K CA 0.109 56.378 56.287 -0.029 0.000 0.971 43 K CB -0.444 32.051 32.500 -0.008 0.000 0.975 43 K HN 0.889 nan 8.250 nan 0.000 0.475 44 E N 0.224 120.368 120.200 -0.093 0.000 2.401 44 E HA 0.600 4.951 4.350 0.001 0.000 0.280 44 E C -1.327 175.117 176.600 -0.260 0.000 1.039 44 E CA -1.047 55.270 56.400 -0.138 0.000 0.814 44 E CB 1.421 31.018 29.700 -0.172 0.000 1.275 44 E HN 0.352 nan 8.360 nan 0.000 0.448 45 K N 1.243 121.491 120.400 -0.254 0.000 2.498 45 K HA 0.477 4.797 4.320 0.001 0.000 0.254 45 K C -1.457 174.912 176.600 -0.384 0.000 0.933 45 K CA -0.586 55.475 56.287 -0.377 0.000 0.806 45 K CB 1.959 34.354 32.500 -0.175 0.000 1.301 45 K HN 0.346 nan 8.250 nan 0.000 0.432 46 F N 1.851 121.600 119.950 -0.336 0.000 2.458 46 F HA 0.594 5.122 4.527 0.002 0.000 0.330 46 F C -0.204 175.280 175.800 -0.527 0.000 1.082 46 F CA -0.959 56.947 58.000 -0.156 0.000 0.995 46 F CB 1.093 40.164 39.000 0.118 0.000 1.170 46 F HN 0.295 nan 8.300 nan 0.000 0.478 47 F N 1.706 121.919 119.950 0.440 0.000 2.613 47 F HA 0.481 5.009 4.527 0.000 0.000 0.310 47 F C -0.905 175.050 175.800 0.258 0.000 1.085 47 F CA -0.907 57.253 58.000 0.268 0.000 0.945 47 F CB 1.784 40.901 39.000 0.195 0.000 1.298 47 F HN 0.091 nan 8.300 nan 0.000 0.455 48 L N 3.693 125.136 121.223 0.366 0.000 2.294 48 L HA 0.549 4.889 4.340 0.001 0.000 0.283 48 L C -1.038 175.983 176.870 0.253 0.000 1.015 48 L CA -0.450 54.551 54.840 0.268 0.000 0.831 48 L CB 1.298 43.451 42.059 0.158 0.000 1.217 48 L HN 0.542 nan 8.230 nan 0.000 0.420 49 I N 4.042 124.769 120.570 0.262 0.000 2.382 49 I HA 0.333 4.503 4.170 0.001 0.000 0.285 49 I C 0.705 176.981 176.117 0.266 0.000 1.007 49 I CA -0.407 61.030 61.300 0.228 0.000 1.142 49 I CB 1.640 39.758 38.000 0.197 0.000 1.289 49 I HN 0.776 nan 8.210 nan 0.000 0.453 50 A N 4.887 127.826 122.820 0.199 0.000 2.416 50 A HA -0.054 4.267 4.320 0.001 0.000 0.293 50 A C 1.152 178.839 177.584 0.173 0.000 1.452 50 A CA 0.561 52.711 52.037 0.188 0.000 0.738 50 A CB -1.855 17.296 19.000 0.252 0.000 1.123 50 A HN 1.753 nan 8.150 nan 0.000 0.389 51 G N -1.422 107.463 108.800 0.141 0.000 2.395 51 G HA2 0.038 3.999 3.960 0.001 0.000 0.292 51 G HA3 0.038 3.999 3.960 0.001 0.000 0.292 51 G C -0.147 174.846 174.900 0.155 0.000 0.953 51 G CA 0.672 45.845 45.100 0.122 0.000 1.207 51 G HN 1.708 nan 8.290 nan 0.000 0.503 52 L N -0.020 121.329 121.223 0.210 0.000 2.441 52 L HA 0.434 4.775 4.340 0.001 0.000 0.270 52 L C -0.509 176.563 176.870 0.338 0.000 0.973 52 L CA -1.214 53.777 54.840 0.251 0.000 0.842 52 L CB 1.327 43.547 42.059 0.267 0.000 1.239 52 L HN 0.362 nan 8.230 nan 0.000 0.406 53 W N 7.057 128.420 121.300 0.105 0.000 2.659 53 W HA 0.258 4.919 4.660 0.002 0.000 0.342 53 W C -0.653 175.958 176.519 0.154 0.000 1.287 53 W CA -0.722 56.677 57.345 0.091 0.000 1.460 53 W CB 0.058 29.532 29.460 0.024 0.000 1.503 53 W HN 0.187 nan 8.180 nan 0.000 0.483 54 I N 7.536 128.378 120.570 0.453 0.000 2.404 54 I HA 0.145 4.316 4.170 0.001 0.000 0.293 54 I C 0.033 176.392 176.117 0.404 0.000 0.992 54 I CA -0.841 60.648 61.300 0.315 0.000 1.149 54 I CB 0.915 39.107 38.000 0.319 0.000 1.315 54 I HN 0.369 nan 8.210 nan 0.000 0.446 55 C N 8.211 127.658 119.300 0.245 0.000 2.417 55 C HA 0.694 5.155 4.460 0.001 0.000 0.324 55 C C -0.612 174.547 174.990 0.282 0.000 1.240 55 C CA -0.477 58.777 59.018 0.393 0.000 1.632 55 C CB 0.617 28.518 27.740 0.269 0.000 2.241 55 C HN 0.555 nan 8.230 nan 0.000 0.499 56 I N 6.516 127.265 120.570 0.299 0.000 2.389 56 I HA 0.437 4.608 4.170 0.001 0.000 0.288 56 I C -0.093 176.099 176.117 0.125 0.000 0.999 56 I CA -0.500 60.930 61.300 0.216 0.000 1.129 56 I CB 1.316 39.498 38.000 0.305 0.000 1.288 56 I HN 0.735 nan 8.210 nan 0.000 0.444 57 M N 4.231 123.890 119.600 0.099 0.000 2.383 57 M HA 0.374 4.855 4.480 0.001 0.000 0.325 57 M C 0.079 176.421 176.300 0.069 0.000 1.092 57 M CA -0.678 54.658 55.300 0.061 0.000 0.961 57 M CB 2.531 35.161 32.600 0.050 0.000 1.672 57 M HN 0.463 nan 8.290 nan 0.000 0.438 58 E N 1.267 121.498 120.200 0.051 0.000 2.384 58 E HA 0.476 4.827 4.350 0.001 0.000 0.266 58 E C -0.290 176.336 176.600 0.044 0.000 1.012 58 E CA 0.246 56.677 56.400 0.051 0.000 0.901 58 E CB 0.744 30.466 29.700 0.038 0.000 0.967 58 E HN 0.843 nan 8.360 nan 0.000 0.435 59 G N 3.191 112.018 108.800 0.044 0.000 2.378 59 G HA2 -0.009 3.951 3.960 0.001 0.000 0.302 59 G HA3 -0.009 3.951 3.960 0.001 0.000 0.302 59 G C -0.499 174.419 174.900 0.029 0.000 1.669 59 G CA -0.218 44.902 45.100 0.033 0.000 0.920 59 G HN 0.654 nan 8.290 nan 0.000 0.697 60 D N -0.356 120.055 120.400 0.017 0.000 2.378 60 D HA 0.037 4.678 4.640 0.001 0.000 0.227 60 D C 1.212 177.513 176.300 0.001 0.000 1.012 60 D CA 0.562 54.566 54.000 0.008 0.000 0.905 60 D CB 0.398 41.200 40.800 0.004 0.000 0.895 60 D HN 0.313 nan 8.370 nan 0.000 0.532 61 S N 0.135 115.841 115.700 0.010 0.000 3.232 61 S HA 0.169 4.639 4.470 0.001 0.000 0.298 61 S C 0.094 174.687 174.600 -0.011 0.000 1.159 61 S CA -0.524 57.681 58.200 0.007 0.000 1.240 61 S CB -1.079 62.135 63.200 0.023 0.000 1.584 61 S HN 0.424 nan 8.310 nan 0.000 0.558 62 L N 1.429 122.628 121.223 -0.039 0.000 2.475 62 L HA 0.630 4.971 4.340 0.001 0.000 0.253 62 L C 0.093 176.919 176.870 -0.073 0.000 1.483 62 L CA -1.024 53.759 54.840 -0.095 0.000 0.869 62 L CB -0.191 41.793 42.059 -0.125 0.000 1.086 62 L HN 0.309 nan 8.230 nan 0.000 0.514 63 Q N 0.660 120.430 119.800 -0.051 0.000 2.584 63 Q HA 0.363 4.704 4.340 0.001 0.000 0.235 63 Q C 0.334 176.306 176.000 -0.047 0.000 1.079 63 Q CA 0.123 55.904 55.803 -0.038 0.000 0.977 63 Q CB 0.301 29.027 28.738 -0.020 0.000 1.293 63 Q HN 0.618 nan 8.270 nan 0.000 0.553 64 E N 0.224 120.404 120.200 -0.034 0.000 2.428 64 E HA 0.171 4.522 4.350 0.001 0.000 0.257 64 E C -0.387 176.201 176.600 -0.021 0.000 1.197 64 E CA -0.258 56.120 56.400 -0.036 0.000 0.974 64 E CB 0.267 29.950 29.700 -0.027 0.000 0.976 64 E HN 0.574 nan 8.360 nan 0.000 0.463 65 R N 0.273 120.758 120.500 -0.025 0.000 2.442 65 R HA 0.247 4.587 4.340 0.001 0.000 0.291 65 R C 0.195 176.537 176.300 0.071 0.000 1.069 65 R CA 0.332 56.450 56.100 0.029 0.000 1.022 65 R CB 0.352 30.631 30.300 -0.035 0.000 0.976 65 R HN 0.588 nan 8.270 nan 0.000 0.443 66 T N -1.208 113.420 114.554 0.124 0.000 2.804 66 T HA 0.138 4.489 4.350 0.001 0.000 0.290 66 T C -0.225 174.604 174.700 0.216 0.000 1.099 66 T CA -0.690 61.485 62.100 0.126 0.000 1.011 66 T CB 0.588 69.508 68.868 0.087 0.000 1.291 66 T HN 0.485 nan 8.240 nan 0.000 0.523 67 Y N 0.766 121.087 120.300 0.035 0.000 2.511 67 Y HA 0.323 4.874 4.550 0.002 0.000 0.279 67 Y C 0.720 176.732 175.900 0.187 0.000 1.157 67 Y CA -1.196 56.935 58.100 0.052 0.000 1.300 67 Y CB -0.475 37.998 38.460 0.021 0.000 1.052 67 Y HN 0.514 nan 8.280 nan 0.000 0.529 68 N N 3.126 121.889 118.700 0.106 0.000 2.414 68 N HA -0.029 4.711 4.740 0.001 0.000 0.268 68 N C -0.503 174.997 175.510 -0.018 0.000 1.286 68 N CA 0.922 53.963 53.050 -0.016 0.000 0.896 68 N CB -0.097 38.381 38.487 -0.016 0.000 1.093 68 N HN 0.495 nan 8.380 nan 0.000 0.480 69 H N 0.090 119.002 119.070 -0.264 0.000 3.014 69 H HA 0.416 4.973 4.556 0.001 0.000 0.337 69 H C -1.128 174.041 175.328 -0.265 0.000 1.320 69 H CA -0.776 55.099 56.048 -0.289 0.000 1.128 69 H CB 0.654 30.239 29.762 -0.296 0.000 1.862 69 H HN 0.174 nan 8.280 nan 0.000 0.536 70 I N 1.601 122.042 120.570 -0.215 0.000 2.336 70 I HA 0.537 4.708 4.170 0.001 0.000 0.292 70 I C 0.212 176.318 176.117 -0.018 0.000 0.991 70 I CA -0.710 60.457 61.300 -0.221 0.000 1.227 70 I CB 1.579 39.466 38.000 -0.188 0.000 1.366 70 I HN 0.702 nan 8.210 nan 0.000 0.466 71 A N 6.698 129.436 122.820 -0.136 0.000 2.318 71 A HA 0.790 5.111 4.320 0.001 0.000 0.324 71 A C -0.979 176.544 177.584 -0.101 0.000 1.170 71 A CA -0.320 51.739 52.037 0.036 0.000 0.810 71 A CB 0.404 19.427 19.000 0.038 0.000 1.198 71 A HN 0.513 nan 8.150 nan 0.000 0.484 72 F N 0.230 120.249 119.950 0.115 0.000 2.432 72 F HA 0.519 5.046 4.527 0.000 0.000 0.329 72 F C 0.667 176.487 175.800 0.033 0.000 1.076 72 F CA -0.307 57.742 58.000 0.081 0.000 1.018 72 F CB 1.840 40.900 39.000 0.099 0.000 1.201 72 F HN 0.622 nan 8.300 nan 0.000 0.489 73 Q N 3.545 123.463 119.800 0.197 0.000 2.322 73 Q HA 0.537 4.878 4.340 0.001 0.000 0.256 73 Q C -0.782 175.246 176.000 0.046 0.000 0.960 73 Q CA -0.201 55.664 55.803 0.103 0.000 0.934 73 Q CB 0.629 29.418 28.738 0.085 0.000 1.200 73 Q HN 0.585 nan 8.270 nan 0.000 0.435 74 I N -0.260 120.290 120.570 -0.033 0.000 3.540 74 I HA 0.672 4.842 4.170 0.001 0.000 0.288 74 I C -0.656 175.431 176.117 -0.049 0.000 1.169 74 I CA -1.467 59.794 61.300 -0.065 0.000 1.038 74 I CB 1.706 39.600 38.000 -0.177 0.000 1.338 74 I HN 0.521 nan 8.210 nan 0.000 0.507 75 Q N 0.164 119.952 119.800 -0.020 0.000 2.345 75 Q HA 0.400 4.740 4.340 0.001 0.000 0.268 75 Q C 0.444 176.428 176.000 -0.026 0.000 1.054 75 Q CA -0.410 55.378 55.803 -0.025 0.000 0.835 75 Q CB 2.167 30.903 28.738 -0.003 0.000 1.339 75 Q HN 0.781 nan 8.270 nan 0.000 0.447 76 S N 2.216 117.891 115.700 -0.042 0.000 2.425 76 S HA -0.351 4.120 4.470 0.001 0.000 0.256 76 S C 1.194 175.784 174.600 -0.017 0.000 1.101 76 S CA 2.273 60.452 58.200 -0.036 0.000 1.188 76 S CB -0.482 62.700 63.200 -0.031 0.000 1.085 76 S HN 0.752 nan 8.310 nan 0.000 0.439 77 E N 1.186 121.381 120.200 -0.009 0.000 2.106 77 E HA -0.074 4.277 4.350 0.001 0.000 0.192 77 E C 2.058 178.659 176.600 0.001 0.000 0.984 77 E CA 1.075 57.471 56.400 -0.007 0.000 0.806 77 E CB -0.316 29.378 29.700 -0.010 0.000 0.750 77 E HN 0.661 nan 8.360 nan 0.000 0.458 78 E N 0.301 120.516 120.200 0.024 0.000 2.204 78 E HA -0.150 4.201 4.350 0.001 0.000 0.195 78 E C 1.973 178.639 176.600 0.110 0.000 0.990 78 E CA 0.998 57.446 56.400 0.079 0.000 0.821 78 E CB -0.058 29.751 29.700 0.181 0.000 0.750 78 E HN 0.077 nan 8.360 nan 0.000 0.477 79 V N 2.049 121.994 119.914 0.051 0.000 2.250 79 V HA -0.323 3.798 4.120 0.001 0.000 0.250 79 V C 1.715 177.827 176.094 0.030 0.000 1.060 79 V CA 2.233 64.551 62.300 0.030 0.000 1.030 79 V CB -0.514 31.302 31.823 -0.011 0.000 0.643 79 V HN 0.224 nan 8.190 nan 0.000 0.445 80 D N -0.443 119.960 120.400 0.005 0.000 2.117 80 D HA -0.135 4.505 4.640 0.001 0.000 0.197 80 D C 2.274 178.555 176.300 -0.032 0.000 0.987 80 D CA 1.255 55.248 54.000 -0.011 0.000 0.829 80 D CB -0.240 40.550 40.800 -0.017 0.000 0.961 80 D HN 0.575 nan 8.370 nan 0.000 0.460 81 E N -0.613 119.557 120.200 -0.050 0.000 2.077 81 E HA -0.171 4.180 4.350 0.001 0.000 0.193 81 E C 1.940 178.434 176.600 -0.175 0.000 0.989 81 E CA 0.659 56.985 56.400 -0.123 0.000 0.800 81 E CB -0.137 29.465 29.700 -0.164 0.000 0.746 81 E HN 0.412 nan 8.360 nan 0.000 0.452 82 Y N 0.747 120.956 120.300 -0.151 0.000 2.293 82 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 82 Y C 2.647 178.406 175.900 -0.235 0.000 1.137 82 Y CA 1.335 59.305 58.100 -0.218 0.000 1.202 82 Y CB 0.019 38.342 38.460 -0.229 0.000 0.990 82 Y HN 0.024 nan 8.280 nan 0.000 0.537 83 T N -0.431 114.116 114.554 -0.011 0.000 2.652 83 T HA -0.266 4.085 4.350 0.001 0.000 0.267 83 T C 1.656 176.309 174.700 -0.079 0.000 1.039 83 T CA 1.718 63.788 62.100 -0.051 0.000 1.153 83 T CB -0.313 68.541 68.868 -0.022 0.000 0.863 83 T HN 0.283 nan 8.240 nan 0.000 0.428 84 E N 1.234 121.385 120.200 -0.081 0.000 2.049 84 E HA -0.184 4.166 4.350 0.001 0.000 0.198 84 E C 2.327 178.856 176.600 -0.118 0.000 1.007 84 E CA 1.520 57.867 56.400 -0.089 0.000 0.809 84 E CB -0.121 29.522 29.700 -0.095 0.000 0.749 84 E HN 0.403 nan 8.360 nan 0.000 0.450 85 R N -0.206 120.190 120.500 -0.173 0.000 2.083 85 R HA -0.119 4.221 4.340 0.001 0.000 0.237 85 R C 2.623 178.804 176.300 -0.199 0.000 1.137 85 R CA 1.817 57.792 56.100 -0.208 0.000 0.951 85 R CB -0.572 29.543 30.300 -0.307 0.000 0.851 85 R HN 0.292 nan 8.270 nan 0.000 0.434 86 I N 1.051 121.472 120.570 -0.247 0.000 2.179 86 I HA -0.298 3.872 4.170 0.001 0.000 0.242 86 I C 2.157 178.201 176.117 -0.122 0.000 1.088 86 I CA 1.498 62.621 61.300 -0.294 0.000 1.357 86 I CB -0.241 37.463 38.000 -0.494 0.000 1.051 86 I HN 0.128 nan 8.210 nan 0.000 0.409 87 K N 0.956 121.307 120.400 -0.081 0.000 2.063 87 K HA -0.146 4.175 4.320 0.001 0.000 0.208 87 K C 1.952 178.546 176.600 -0.011 0.000 1.048 87 K CA 1.640 57.915 56.287 -0.020 0.000 0.928 87 K CB -0.336 32.153 32.500 -0.017 0.000 0.713 87 K HN 0.324 nan 8.250 nan 0.000 0.442 88 A N 0.394 123.191 122.820 -0.039 0.000 2.252 88 A HA 0.046 4.367 4.320 0.001 0.000 0.207 88 A C 1.518 179.095 177.584 -0.011 0.000 1.194 88 A CA 0.662 52.682 52.037 -0.028 0.000 0.809 88 A CB -0.179 18.791 19.000 -0.051 0.000 0.814 88 A HN 0.157 nan 8.150 nan 0.000 0.482 89 L N -1.803 119.422 121.223 0.003 0.000 2.693 89 L HA 0.284 4.625 4.340 0.001 0.000 0.235 89 L C 1.583 178.530 176.870 0.128 0.000 1.127 89 L CA 0.798 55.674 54.840 0.060 0.000 0.914 89 L CB 0.373 42.461 42.059 0.048 0.000 1.193 89 L HN 0.458 nan 8.230 nan 0.000 0.502 90 G N 1.099 109.959 108.800 0.099 0.000 2.258 90 G HA2 -0.282 3.679 3.960 0.001 0.000 0.274 90 G HA3 -0.282 3.679 3.960 0.001 0.000 0.274 90 G C 0.400 175.422 174.900 0.203 0.000 1.021 90 G CA 0.607 45.783 45.100 0.127 0.000 0.798 90 G HN 0.330 nan 8.290 nan 0.000 0.507 91 V N -1.554 118.499 119.914 0.232 0.000 2.834 91 V HA 0.699 4.820 4.120 0.001 0.000 0.301 91 V C 0.710 176.987 176.094 0.305 0.000 1.066 91 V CA -0.232 62.271 62.300 0.338 0.000 1.052 91 V CB 1.705 33.787 31.823 0.431 0.000 1.021 91 V HN 0.549 nan 8.190 nan 0.000 0.480 92 E N 4.839 125.261 120.200 0.370 0.000 2.328 92 E HA 0.277 4.628 4.350 0.001 0.000 0.265 92 E C -0.475 176.388 176.600 0.439 0.000 1.057 92 E CA 0.006 56.624 56.400 0.364 0.000 0.916 92 E CB 0.422 30.346 29.700 0.375 0.000 0.993 92 E HN 0.837 nan 8.360 nan 0.000 0.446 93 M N 4.871 124.666 119.600 0.324 0.000 2.165 93 M HA 0.307 4.788 4.480 0.001 0.000 0.283 93 M C -1.207 175.241 176.300 0.248 0.000 0.978 93 M CA -0.733 54.750 55.300 0.305 0.000 0.948 93 M CB 1.252 33.960 32.600 0.181 0.000 1.599 93 M HN 0.360 nan 8.290 nan 0.000 0.450 94 K N 4.535 125.100 120.400 0.274 0.000 2.355 94 K HA 0.330 4.651 4.320 0.001 0.000 0.270 94 K C -2.398 174.310 176.600 0.179 0.000 1.003 94 K CA -1.081 55.336 56.287 0.218 0.000 0.957 94 K CB 0.161 32.795 32.500 0.223 0.000 0.939 94 K HN 0.377 nan 8.250 nan 0.000 0.482 95 P HA -0.062 nan 4.420 nan 0.000 0.267 95 P C -0.883 176.492 177.300 0.124 0.000 1.200 95 P CA 0.012 63.176 63.100 0.107 0.000 0.772 95 P CB 0.497 32.244 31.700 0.079 0.000 0.855 96 E N 1.646 121.910 120.200 0.106 0.000 2.259 96 E HA 0.352 4.703 4.350 0.001 0.000 0.281 96 E C -0.069 176.592 176.600 0.101 0.000 1.037 96 E CA -0.422 56.047 56.400 0.115 0.000 0.854 96 E CB 0.433 30.181 29.700 0.081 0.000 1.051 96 E HN 0.363 nan 8.360 nan 0.000 0.409 97 R N 4.190 124.765 120.500 0.126 0.000 2.368 97 R HA 0.395 4.736 4.340 0.001 0.000 0.302 97 R C -2.551 173.807 176.300 0.096 0.000 1.002 97 R CA -1.538 54.621 56.100 0.099 0.000 0.929 97 R CB -0.275 30.084 30.300 0.097 0.000 1.073 97 R HN 0.429 nan 8.270 nan 0.000 0.464 98 P HA 0.328 nan 4.420 nan 0.000 0.271 98 P C 0.624 177.967 177.300 0.071 0.000 1.226 98 P CA -0.010 63.128 63.100 0.063 0.000 0.765 98 P CB 1.355 33.083 31.700 0.046 0.000 0.835 99 R N 2.218 122.768 120.500 0.083 0.000 1.841 99 R HA 0.224 4.564 4.340 0.001 0.000 0.157 99 R C 1.064 177.404 176.300 0.066 0.000 1.339 99 R CA 1.591 57.744 56.100 0.089 0.000 1.482 99 R CB -1.172 29.201 30.300 0.121 0.000 0.808 99 R HN 0.388 nan 8.270 nan 0.000 0.551 100 V N -1.506 118.447 119.914 0.065 0.000 2.925 100 V HA 0.435 4.556 4.120 0.001 0.000 0.361 100 V C 0.694 176.813 176.094 0.042 0.000 1.361 100 V CA 0.257 62.587 62.300 0.049 0.000 1.184 100 V CB -0.491 31.360 31.823 0.047 0.000 1.245 100 V HN 1.170 nan 8.190 nan 0.000 0.575 101 Q N 0.519 120.344 119.800 0.040 0.000 2.413 101 Q HA 0.056 4.397 4.340 0.001 0.000 0.364 101 Q C 1.312 177.329 176.000 0.029 0.000 1.359 101 Q CA 1.751 57.572 55.803 0.031 0.000 1.097 101 Q CB -2.142 26.610 28.738 0.024 0.000 1.286 101 Q HN 2.242 nan 8.270 nan 0.000 0.358 102 G N -3.199 105.622 108.800 0.034 0.000 2.507 102 G HA2 0.472 4.433 3.960 0.001 0.000 0.205 102 G HA3 0.472 4.433 3.960 0.001 0.000 0.205 102 G C 0.337 175.267 174.900 0.050 0.000 0.996 102 G CA 1.184 46.305 45.100 0.035 0.000 0.776 102 G HN 1.941 nan 8.290 nan 0.000 0.532 103 E N -0.020 120.221 120.200 0.068 0.000 2.641 103 E HA 0.626 4.977 4.350 0.001 0.000 0.224 103 E C 1.898 178.593 176.600 0.158 0.000 0.951 103 E CA 1.249 57.713 56.400 0.107 0.000 1.102 103 E CB 0.143 29.903 29.700 0.101 0.000 1.091 103 E HN 2.344 nan 8.360 nan 0.000 0.507 104 G N 0.333 109.183 108.800 0.084 0.000 2.796 104 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 104 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 104 G C -0.090 174.839 174.900 0.049 0.000 1.381 104 G CA -0.158 44.955 45.100 0.021 0.000 0.867 104 G HN 0.661 nan 8.290 nan 0.000 0.552 105 R N -0.655 119.821 120.500 -0.039 0.000 2.758 105 R HA 0.816 5.157 4.340 0.001 0.000 0.265 105 R C -0.226 176.086 176.300 0.019 0.000 1.016 105 R CA -0.473 55.633 56.100 0.010 0.000 1.040 105 R CB 1.859 32.150 30.300 -0.015 0.000 1.152 105 R HN 0.555 nan 8.270 nan 0.000 0.503 106 S N 0.330 116.057 115.700 0.045 0.000 2.556 106 S HA 0.589 5.060 4.470 0.001 0.000 0.271 106 S C -1.139 173.348 174.600 -0.189 0.000 1.135 106 S CA -0.724 57.437 58.200 -0.065 0.000 0.858 106 S CB 1.502 64.667 63.200 -0.059 0.000 1.114 106 S HN 0.412 nan 8.310 nan 0.000 0.468 107 I N 1.967 122.348 120.570 -0.315 0.000 2.533 107 I HA 0.506 4.676 4.170 0.001 0.000 0.290 107 I C -1.641 174.309 176.117 -0.278 0.000 1.056 107 I CA -0.777 60.414 61.300 -0.182 0.000 1.057 107 I CB 1.490 39.480 38.000 -0.017 0.000 1.240 107 I HN 0.529 nan 8.210 nan 0.000 0.423 108 Y N 5.918 126.333 120.300 0.191 0.000 2.393 108 Y HA 0.752 5.303 4.550 0.002 0.000 0.341 108 Y C -0.324 175.725 175.900 0.248 0.000 0.988 108 Y CA -0.909 57.265 58.100 0.123 0.000 1.078 108 Y CB 1.741 40.195 38.460 -0.010 0.000 1.203 108 Y HN 0.517 nan 8.280 nan 0.000 0.453 109 F N -0.503 119.512 119.950 0.108 0.000 2.719 109 F HA 0.694 5.221 4.527 0.001 0.000 0.309 109 F C -2.256 173.606 175.800 0.104 0.000 1.138 109 F CA -1.905 56.172 58.000 0.128 0.000 0.943 109 F CB 1.113 40.228 39.000 0.191 0.000 1.304 109 F HN 0.305 nan 8.300 nan 0.000 0.445 110 Y N 1.592 122.112 120.300 0.366 0.000 2.419 110 Y HA 0.332 4.883 4.550 0.002 0.000 0.328 110 Y C 0.484 176.549 175.900 0.276 0.000 1.162 110 Y CA -0.468 57.784 58.100 0.253 0.000 1.174 110 Y CB 0.994 39.550 38.460 0.160 0.000 1.228 110 Y HN 0.778 nan 8.280 nan 0.000 0.473 111 D N 0.617 121.182 120.400 0.274 0.000 2.478 111 D HA 0.013 4.654 4.640 0.001 0.000 0.274 111 D C 0.395 176.537 176.300 -0.264 0.000 1.234 111 D CA -0.271 53.443 54.000 -0.478 0.000 1.069 111 D CB 0.436 40.825 40.800 -0.686 0.000 1.113 111 D HN 0.557 nan 8.370 nan 0.000 0.571 112 F N -0.977 118.904 119.950 -0.116 0.000 2.699 112 F HA 0.062 4.590 4.527 0.002 0.000 0.298 112 F C 0.878 176.650 175.800 -0.047 0.000 1.154 112 F CA 0.143 58.120 58.000 -0.037 0.000 1.457 112 F CB 0.121 39.095 39.000 -0.043 0.000 1.106 112 F HN 0.016 nan 8.300 nan 0.000 0.585 113 D N 0.321 120.737 120.400 0.026 0.000 2.963 113 D HA 0.073 4.713 4.640 0.001 0.000 0.361 113 D C -0.202 175.921 176.300 -0.294 0.000 1.317 113 D CA -0.060 53.877 54.000 -0.105 0.000 0.832 113 D CB -0.016 40.718 40.800 -0.108 0.000 1.135 113 D HN 0.021 nan 8.370 nan 0.000 0.476 114 N N 0.627 119.245 118.700 -0.137 0.000 2.690 114 N HA -0.216 4.524 4.740 0.001 0.000 0.249 114 N C -0.426 175.088 175.510 0.006 0.000 1.125 114 N CA 1.015 54.002 53.050 -0.106 0.000 0.794 114 N CB -1.844 36.554 38.487 -0.148 0.000 1.152 114 N HN 0.632 nan 8.380 nan 0.000 0.571 115 H N -0.195 118.941 119.070 0.109 0.000 2.742 115 H HA 0.322 4.879 4.556 0.002 0.000 0.302 115 H C 0.385 175.600 175.328 -0.188 0.000 1.069 115 H CA -0.792 55.199 56.048 -0.095 0.000 1.446 115 H CB 0.752 30.392 29.762 -0.203 0.000 1.462 115 H HN 0.051 nan 8.280 nan 0.000 0.499 116 L N 4.862 125.946 121.223 -0.232 0.000 2.292 116 L HA 0.345 4.685 4.340 0.001 0.000 0.284 116 L C -1.435 175.052 176.870 -0.639 0.000 1.065 116 L CA 0.005 54.547 54.840 -0.496 0.000 0.806 116 L CB -0.138 41.729 42.059 -0.319 0.000 1.175 116 L HN 0.439 nan 8.230 nan 0.000 0.431 117 F N 3.264 122.990 119.950 -0.373 0.000 2.532 117 F HA 0.515 5.042 4.527 0.001 0.000 0.321 117 F C 0.054 175.726 175.800 -0.213 0.000 1.089 117 F CA -0.586 57.256 58.000 -0.263 0.000 0.926 117 F CB 1.803 40.499 39.000 -0.507 0.000 1.168 117 F HN 0.468 nan 8.300 nan 0.000 0.459 118 E N 3.605 123.955 120.200 0.251 0.000 2.199 118 E HA 0.536 4.887 4.350 0.001 0.000 0.269 118 E C -1.722 175.001 176.600 0.205 0.000 0.899 118 E CA -0.645 55.815 56.400 0.100 0.000 0.772 118 E CB 1.457 31.228 29.700 0.118 0.000 1.155 118 E HN 0.629 nan 8.360 nan 0.000 0.408 119 L N 4.562 125.829 121.223 0.073 0.000 2.276 119 L HA 0.366 4.707 4.340 0.001 0.000 0.286 119 L C -0.332 176.528 176.870 -0.017 0.000 1.024 119 L CA -0.760 54.093 54.840 0.022 0.000 0.826 119 L CB 0.849 42.813 42.059 -0.158 0.000 1.211 119 L HN 0.573 nan 8.230 nan 0.000 0.422 120 H N 3.033 122.073 119.070 -0.049 0.000 2.533 120 H HA 0.738 5.294 4.556 0.001 0.000 0.343 120 H C -0.883 174.427 175.328 -0.031 0.000 1.160 120 H CA -0.518 55.500 56.048 -0.050 0.000 1.218 120 H CB 1.925 31.678 29.762 -0.014 0.000 1.566 120 H HN 0.612 nan 8.280 nan 0.000 0.522 121 A N 2.737 125.072 122.820 -0.808 0.000 2.340 121 A HA 0.641 4.961 4.320 0.001 0.000 0.297 121 A C -0.480 176.691 177.584 -0.689 0.000 1.195 121 A CA -0.041 51.668 52.037 -0.546 0.000 0.769 121 A CB 0.009 18.851 19.000 -0.262 0.000 1.163 121 A HN 1.312 nan 8.150 nan 0.000 0.472 122 G N 2.213 110.788 108.800 -0.375 0.000 2.588 122 G HA2 0.446 4.407 3.960 0.001 0.000 0.239 122 G HA3 0.446 4.407 3.960 0.001 0.000 0.239 122 G C -0.238 174.746 174.900 0.140 0.000 1.275 122 G CA -0.191 44.855 45.100 -0.090 0.000 1.181 122 G HN 1.878 nan 8.290 nan 0.000 0.595 123 T N 0.871 115.475 114.554 0.083 0.000 2.923 123 T HA 0.156 4.507 4.350 0.001 0.000 0.309 123 T C 1.873 176.627 174.700 0.091 0.000 1.059 123 T CA 0.502 62.655 62.100 0.088 0.000 1.133 123 T CB 1.083 69.979 68.868 0.046 0.000 1.053 123 T HN 1.592 nan 8.240 nan 0.000 0.530 124 L N 2.604 123.866 121.223 0.065 0.000 2.064 124 L HA -0.121 4.219 4.340 0.001 0.000 0.216 124 L C 2.785 179.672 176.870 0.028 0.000 1.077 124 L CA 2.961 57.820 54.840 0.031 0.000 0.766 124 L CB -1.687 40.376 42.059 0.006 0.000 0.890 124 L HN 1.040 nan 8.230 nan 0.000 0.435 125 E N 0.514 120.730 120.200 0.027 0.000 2.048 125 E HA -0.353 3.998 4.350 0.001 0.000 0.202 125 E C 1.859 178.474 176.600 0.025 0.000 1.021 125 E CA 2.154 58.567 56.400 0.022 0.000 0.825 125 E CB -1.311 28.401 29.700 0.020 0.000 0.756 125 E HN 0.873 nan 8.360 nan 0.000 0.454 126 E N -0.819 119.401 120.200 0.034 0.000 2.285 126 E HA -0.010 4.341 4.350 0.001 0.000 0.194 126 E C 2.180 178.805 176.600 0.042 0.000 0.997 126 E CA 0.449 56.869 56.400 0.034 0.000 0.845 126 E CB 0.129 29.850 29.700 0.035 0.000 0.782 126 E HN 0.170 nan 8.360 nan 0.000 0.491 127 R N 0.709 121.241 120.500 0.054 0.000 2.341 127 R HA 0.117 4.458 4.340 0.001 0.000 0.213 127 R C 0.203 176.523 176.300 0.033 0.000 1.082 127 R CA 0.492 56.626 56.100 0.056 0.000 1.017 127 R CB -0.526 29.809 30.300 0.059 0.000 0.860 127 R HN 0.299 nan 8.270 nan 0.000 0.473 128 L N 0.000 121.238 121.223 0.025 0.000 2.949 128 L HA 0.000 4.341 4.340 0.001 0.000 0.249 128 L CA 0.000 54.850 54.840 0.017 0.000 0.813 128 L CB 0.000 42.066 42.059 0.011 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502