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 1toc_1_U DATA FIRST_RESID 1 DATA SEQUENCE LNVLcNNPHT ADcNNDAQVD RYFREGTTcL MSPAcTSEGY ASQHEcQQAc DATA SEQUENCE FVGGEDHSSE MHSScLGDPP TScAEGTDIT YYDSDSKTcK VLAAScPSGE DATA SEQUENCE NTFESEVEcQ VAcGAPIEG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.899 176.870 0.048 0.000 1.165 1 L CA 0.000 54.869 54.840 0.048 0.000 0.813 1 L CB 0.000 42.084 42.059 0.043 0.000 0.961 2 N N 3.496 122.231 118.700 0.058 0.000 2.543 2 N HA 0.004 4.744 4.740 -0.000 0.000 0.289 2 N C 1.571 177.109 175.510 0.046 0.000 1.223 2 N CA 0.767 53.852 53.050 0.059 0.000 1.080 2 N CB 0.689 39.227 38.487 0.084 0.000 1.450 2 N HN 0.650 nan 8.380 nan 0.000 0.501 3 V N 2.411 122.347 119.914 0.037 0.000 2.439 3 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 3 V C 2.144 178.253 176.094 0.026 0.000 1.074 3 V CA 1.468 63.788 62.300 0.034 0.000 1.076 3 V CB -0.818 31.022 31.823 0.028 0.000 0.664 3 V HN 0.508 nan 8.190 nan 0.000 0.461 4 L N -0.388 120.823 121.223 -0.020 0.000 2.081 4 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 4 L C 2.911 179.724 176.870 -0.096 0.000 1.080 4 L CA 2.040 56.811 54.840 -0.114 0.000 0.754 4 L CB -0.954 40.925 42.059 -0.301 0.000 0.893 4 L HN 0.467 nan 8.230 nan 0.000 0.433 5 c N 0.120 118.694 118.600 -0.044 0.000 2.401 5 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 5 c C 1.381 175.612 174.090 0.236 0.000 1.233 5 c CA 0.145 56.496 56.329 0.037 0.000 1.753 5 c CB -1.631 40.913 42.510 0.056 0.000 2.029 5 c HN 0.610 nan 8.230 nan 0.000 0.478 6 N N 2.736 121.544 118.700 0.179 0.000 2.442 6 N HA -0.033 4.707 4.740 -0.000 0.000 0.265 6 N C -0.759 174.850 175.510 0.165 0.000 1.138 6 N CA 0.280 53.432 53.050 0.170 0.000 0.956 6 N CB 0.025 38.569 38.487 0.095 0.000 1.067 6 N HN 0.383 nan 8.380 nan 0.000 0.474 7 N N 3.063 121.725 118.700 -0.064 0.000 2.416 7 N HA 0.062 4.802 4.740 -0.000 0.000 0.271 7 N C -1.621 173.758 175.510 -0.218 0.000 1.245 7 N CA -1.337 51.263 53.050 -0.750 0.000 0.940 7 N CB 0.711 38.350 38.487 -1.412 0.000 1.175 7 N HN 0.382 nan 8.380 nan 0.000 0.483 8 P HA -0.085 nan 4.420 nan 0.000 0.221 8 P C -0.496 176.830 177.300 0.044 0.000 1.145 8 P CA 1.077 64.170 63.100 -0.011 0.000 0.795 8 P CB 0.012 31.708 31.700 -0.007 0.000 0.775 9 H N -2.561 116.388 119.070 -0.202 0.000 2.820 9 H HA -0.127 4.429 4.556 -0.000 0.000 0.295 9 H C -0.418 174.850 175.328 -0.100 0.000 1.187 9 H CA 0.580 56.528 56.048 -0.166 0.000 1.144 9 H CB -2.599 27.079 29.762 -0.141 0.000 1.354 9 H HN 0.173 nan 8.280 nan 0.000 0.395 10 T N -2.197 112.349 114.554 -0.013 0.000 2.908 10 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 10 T C 1.774 176.469 174.700 -0.008 0.000 1.019 10 T CA -0.011 62.086 62.100 -0.005 0.000 1.152 10 T CB 1.591 70.453 68.868 -0.009 0.000 0.966 10 T HN 0.516 nan 8.240 nan 0.000 0.540 11 A N 3.280 126.100 122.820 -0.001 0.000 1.891 11 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 11 A C 0.916 178.495 177.584 -0.008 0.000 1.394 11 A CA 1.653 53.688 52.037 -0.003 0.000 0.730 11 A CB -0.545 18.453 19.000 -0.003 0.000 0.845 11 A HN 0.898 nan 8.150 nan 0.000 0.471 12 D N -2.884 117.511 120.400 -0.008 0.000 2.990 12 D HA 0.333 4.973 4.640 -0.000 0.000 0.227 12 D C -1.342 174.954 176.300 -0.008 0.000 1.249 12 D CA -0.355 53.639 54.000 -0.009 0.000 0.891 12 D CB 1.563 42.358 40.800 -0.008 0.000 1.647 12 D HN 0.359 nan 8.370 nan 0.000 0.530 13 c N 4.282 122.877 118.600 -0.008 0.000 2.677 13 c HA 0.022 4.592 4.570 -0.000 0.000 0.398 13 c C 2.185 176.273 174.090 -0.004 0.000 1.378 13 c CA -0.959 55.367 56.329 -0.005 0.000 1.543 13 c CB -1.581 40.926 42.510 -0.004 0.000 2.356 13 c HN 0.556 nan 8.230 nan 0.000 0.609 14 N N 3.942 122.640 118.700 -0.003 0.000 1.997 14 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 14 N C 0.385 175.894 175.510 -0.002 0.000 1.063 14 N CA 1.612 54.661 53.050 -0.002 0.000 0.860 14 N CB -0.313 38.173 38.487 -0.002 0.000 1.063 14 N HN 0.688 nan 8.380 nan 0.000 0.424 15 N N 1.367 120.066 118.700 -0.001 0.000 2.546 15 N HA 0.223 4.963 4.740 -0.000 0.000 0.286 15 N C -0.996 174.513 175.510 -0.001 0.000 1.259 15 N CA -0.067 52.982 53.050 -0.001 0.000 0.939 15 N CB 0.578 39.064 38.487 -0.001 0.000 1.243 15 N HN 0.327 nan 8.380 nan 0.000 0.511 16 D N -0.337 120.062 120.400 -0.001 0.000 2.664 16 D HA 0.600 5.240 4.640 -0.000 0.000 0.292 16 D C -1.014 175.284 176.300 -0.003 0.000 1.214 16 D CA -0.444 53.555 54.000 -0.001 0.000 0.932 16 D CB 1.662 42.462 40.800 0.000 0.000 1.420 16 D HN 0.089 nan 8.370 nan 0.000 0.471 17 A N 0.104 122.923 122.820 -0.003 0.000 2.337 17 A HA 0.531 4.851 4.320 -0.000 0.000 0.331 17 A C -0.622 176.958 177.584 -0.006 0.000 1.137 17 A CA -0.485 51.549 52.037 -0.005 0.000 0.807 17 A CB 1.200 20.197 19.000 -0.006 0.000 1.250 17 A HN 0.391 nan 8.150 nan 0.000 0.468 18 Q N 1.411 121.204 119.800 -0.011 0.000 2.844 18 Q HA 0.343 4.683 4.340 -0.000 0.000 0.235 18 Q C -0.653 175.337 176.000 -0.017 0.000 1.336 18 Q CA -0.230 55.564 55.803 -0.016 0.000 1.026 18 Q CB 0.117 28.842 28.738 -0.022 0.000 1.513 18 Q HN 0.583 nan 8.270 nan 0.000 0.577 19 V N 0.831 120.738 119.914 -0.012 0.000 2.953 19 V HA 0.084 4.204 4.120 -0.000 0.000 0.304 19 V C 0.419 176.497 176.094 -0.026 0.000 1.073 19 V CA -0.573 61.715 62.300 -0.020 0.000 1.064 19 V CB 1.311 33.125 31.823 -0.016 0.000 1.047 19 V HN 0.471 nan 8.190 nan 0.000 0.478 20 D N 2.905 123.272 120.400 -0.054 0.000 2.339 20 D HA 0.294 4.934 4.640 -0.000 0.000 0.256 20 D C -0.052 176.172 176.300 -0.125 0.000 1.214 20 D CA -0.131 53.816 54.000 -0.088 0.000 0.877 20 D CB 0.399 41.123 40.800 -0.126 0.000 1.111 20 D HN 0.343 nan 8.370 nan 0.000 0.478 21 R N 2.654 123.127 120.500 -0.045 0.000 2.892 21 R HA 0.401 4.741 4.340 -0.000 0.000 0.265 21 R C -0.725 175.529 176.300 -0.076 0.000 1.025 21 R CA -0.846 55.204 56.100 -0.083 0.000 0.982 21 R CB 0.355 30.645 30.300 -0.017 0.000 1.185 21 R HN 0.330 nan 8.270 nan 0.000 0.484 22 Y N 0.594 120.809 120.300 -0.142 0.000 2.320 22 Y HA 0.442 4.992 4.550 0.000 0.000 0.334 22 Y C -0.336 175.367 175.900 -0.329 0.000 1.055 22 Y CA -0.360 57.692 58.100 -0.080 0.000 1.143 22 Y CB 0.975 39.401 38.460 -0.057 0.000 1.193 22 Y HN 0.326 nan 8.280 nan 0.000 0.477 23 F N 2.368 122.393 119.950 0.126 0.000 2.536 23 F HA 0.370 4.897 4.527 -0.000 0.000 0.322 23 F C 0.167 175.985 175.800 0.031 0.000 1.144 23 F CA -1.285 56.732 58.000 0.028 0.000 0.924 23 F CB 1.361 40.350 39.000 -0.018 0.000 1.181 23 F HN 0.296 nan 8.300 nan 0.000 0.438 24 R N 3.691 124.258 120.500 0.112 0.000 2.507 24 R HA 0.063 4.403 4.340 -0.000 0.000 0.341 24 R C -0.742 175.628 176.300 0.117 0.000 0.960 24 R CA 0.583 56.703 56.100 0.033 0.000 1.032 24 R CB 0.074 30.306 30.300 -0.113 0.000 0.933 24 R HN 0.773 nan 8.270 nan 0.000 0.418 25 E N 2.318 122.596 120.200 0.131 0.000 2.183 25 E HA 0.327 4.677 4.350 -0.000 0.000 0.271 25 E C 0.747 177.427 176.600 0.133 0.000 0.919 25 E CA -0.057 56.421 56.400 0.130 0.000 0.781 25 E CB 1.726 31.501 29.700 0.125 0.000 1.140 25 E HN 0.829 nan 8.360 nan 0.000 0.402 26 G N 3.429 112.300 108.800 0.118 0.000 3.024 26 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.339 26 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.339 26 G C 0.897 175.886 174.900 0.149 0.000 1.200 26 G CA 0.305 45.471 45.100 0.109 0.000 0.968 26 G HN 0.368 nan 8.290 nan 0.000 0.593 27 T N 0.701 115.354 114.554 0.164 0.000 3.252 27 T HA 0.448 4.798 4.350 -0.000 0.000 0.286 27 T C 0.167 175.099 174.700 0.387 0.000 1.013 27 T CA -0.107 62.117 62.100 0.207 0.000 0.914 27 T CB 0.193 69.109 68.868 0.081 0.000 1.131 27 T HN 0.124 nan 8.240 nan 0.000 0.529 28 T N 0.229 114.993 114.554 0.349 0.000 2.774 28 T HA 0.263 4.613 4.350 -0.000 0.000 0.325 28 T C -1.213 173.531 174.700 0.073 0.000 1.753 28 T CA -0.570 61.697 62.100 0.278 0.000 1.024 28 T CB 0.435 69.433 68.868 0.216 0.000 1.628 28 T HN 0.202 nan 8.240 nan 0.000 0.497 29 c N 3.198 121.766 118.600 -0.054 0.000 2.593 29 c HA 0.716 5.286 4.570 -0.000 0.000 0.409 29 c C -0.140 174.001 174.090 0.086 0.000 1.304 29 c CA -0.540 55.761 56.329 -0.046 0.000 2.007 29 c CB -1.581 40.794 42.510 -0.225 0.000 2.614 29 c HN 0.645 nan 8.230 nan 0.000 0.585 30 L N 3.400 124.769 121.223 0.244 0.000 2.455 30 L HA 0.453 4.793 4.340 -0.000 0.000 0.264 30 L C -0.239 176.872 176.870 0.403 0.000 0.968 30 L CA -0.571 54.456 54.840 0.312 0.000 0.827 30 L CB 1.511 43.682 42.059 0.188 0.000 1.317 30 L HN 0.644 nan 8.230 nan 0.000 0.407 31 M N 2.707 122.491 119.600 0.308 0.000 2.251 31 M HA 0.211 4.691 4.480 -0.000 0.000 0.346 31 M C -0.252 176.056 176.300 0.014 0.000 1.499 31 M CA 0.615 55.877 55.300 -0.064 0.000 1.128 31 M CB 0.615 32.995 32.600 -0.367 0.000 1.809 31 M HN 0.641 nan 8.290 nan 0.000 0.464 32 S N 6.751 122.488 115.700 0.061 0.000 2.542 32 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 32 S C -2.662 171.911 174.600 -0.044 0.000 1.089 32 S CA -1.604 56.581 58.200 -0.025 0.000 0.961 32 S CB 1.708 64.833 63.200 -0.125 0.000 1.062 32 S HN 0.491 nan 8.310 nan 0.000 0.483 33 P HA 0.484 nan 4.420 nan 0.000 0.271 33 P C -0.999 176.234 177.300 -0.111 0.000 1.218 33 P CA -0.092 62.962 63.100 -0.077 0.000 0.780 33 P CB 0.984 32.641 31.700 -0.072 0.000 0.901 34 A N 3.050 125.852 122.820 -0.029 0.000 2.456 34 A HA 0.101 4.421 4.320 -0.000 0.000 0.294 34 A C -0.998 176.603 177.584 0.029 0.000 1.057 34 A CA -0.572 51.458 52.037 -0.012 0.000 0.623 34 A CB 0.770 19.820 19.000 0.084 0.000 1.338 34 A HN -0.084 nan 8.150 nan 0.000 0.464 35 c N 1.382 120.003 118.600 0.035 0.000 2.593 35 c HA 0.312 4.882 4.570 -0.000 0.000 0.409 35 c C 1.787 175.895 174.090 0.030 0.000 1.304 35 c CA -1.086 55.257 56.329 0.024 0.000 2.007 35 c CB -0.618 41.902 42.510 0.016 0.000 2.614 35 c HN -0.174 nan 8.230 nan 0.000 0.585 36 T N 2.788 117.349 114.554 0.011 0.000 2.837 36 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 36 T C 1.042 175.739 174.700 -0.005 0.000 1.077 36 T CA 1.322 63.423 62.100 0.002 0.000 1.133 36 T CB 0.331 69.199 68.868 -0.000 0.000 0.830 36 T HN 0.303 nan 8.240 nan 0.000 0.512 37 S N 0.100 115.799 115.700 -0.002 0.000 2.427 37 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 37 S C 0.932 175.507 174.600 -0.040 0.000 1.047 37 S CA -0.327 57.865 58.200 -0.013 0.000 0.953 37 S CB -0.060 63.138 63.200 -0.004 0.000 0.824 37 S HN -0.147 nan 8.310 nan 0.000 0.502 38 E N 3.230 123.431 120.200 0.001 0.000 2.415 38 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 38 E C 0.490 176.993 176.600 -0.163 0.000 1.038 38 E CA -0.323 56.099 56.400 0.036 0.000 0.921 38 E CB 0.461 30.283 29.700 0.203 0.000 0.950 38 E HN 0.099 nan 8.360 nan 0.000 0.438 39 G N 1.966 110.475 108.800 -0.486 0.000 2.601 39 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.261 39 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.261 39 G C -1.416 172.903 174.900 -0.969 0.000 1.289 39 G CA -0.550 43.772 45.100 -1.298 0.000 0.920 39 G HN 0.168 nan 8.290 nan 0.000 0.571 40 Y N -1.286 118.721 120.300 -0.488 0.000 2.602 40 Y HA 0.686 5.236 4.550 0.000 0.000 0.342 40 Y C 1.214 177.046 175.900 -0.113 0.000 1.029 40 Y CA -0.217 57.750 58.100 -0.222 0.000 1.080 40 Y CB 1.873 40.229 38.460 -0.172 0.000 1.284 40 Y HN 0.979 nan 8.280 nan 0.000 0.485 41 A N 0.262 123.183 122.820 0.168 0.000 2.345 41 A HA 0.406 4.726 4.320 -0.000 0.000 0.225 41 A C 0.259 178.001 177.584 0.263 0.000 1.243 41 A CA 0.562 52.682 52.037 0.139 0.000 0.875 41 A CB -0.096 18.948 19.000 0.073 0.000 0.929 41 A HN 0.376 nan 8.150 nan 0.000 0.502 42 S N -1.504 114.391 115.700 0.325 0.000 2.543 42 S HA 0.352 4.822 4.470 -0.000 0.000 0.271 42 S C 0.416 174.925 174.600 -0.152 0.000 1.148 42 S CA -0.302 58.045 58.200 0.244 0.000 0.914 42 S CB 1.589 64.858 63.200 0.114 0.000 1.096 42 S HN 0.228 nan 8.310 nan 0.000 0.471 43 Q N 2.344 121.747 119.800 -0.661 0.000 2.197 43 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 43 Q C 1.546 177.340 176.000 -0.343 0.000 0.993 43 Q CA 2.810 58.051 55.803 -0.937 0.000 0.883 43 Q CB -0.488 27.917 28.738 -0.555 0.000 0.916 43 Q HN 0.899 nan 8.270 nan 0.000 0.418 44 H N -0.892 118.020 119.070 -0.263 0.000 2.268 44 H HA -0.089 4.467 4.556 0.000 0.000 0.304 44 H C 1.687 176.896 175.328 -0.197 0.000 1.064 44 H CA 1.101 57.043 56.048 -0.178 0.000 1.316 44 H CB 0.244 29.937 29.762 -0.115 0.000 1.386 44 H HN 0.290 nan 8.280 nan 0.000 0.496 45 E N 0.409 120.473 120.200 -0.227 0.000 2.119 45 E HA -0.321 4.029 4.350 -0.000 0.000 0.221 45 E C 2.538 178.877 176.600 -0.436 0.000 1.062 45 E CA 1.611 57.777 56.400 -0.389 0.000 0.894 45 E CB -1.016 28.545 29.700 -0.232 0.000 0.785 45 E HN 0.521 nan 8.360 nan 0.000 0.472 46 c N 1.996 120.477 118.600 -0.198 0.000 2.413 46 c HA -0.024 4.546 4.570 -0.000 0.000 0.276 46 c C 2.099 176.034 174.090 -0.258 0.000 1.236 46 c CA 0.183 56.478 56.329 -0.056 0.000 1.735 46 c CB -0.951 41.551 42.510 -0.015 0.000 2.031 46 c HN -0.104 nan 8.230 nan 0.000 0.474 47 Q N 0.311 119.919 119.800 -0.321 0.000 2.364 47 Q HA -0.047 4.293 4.340 -0.000 0.000 0.207 47 Q C 1.703 177.578 176.000 -0.208 0.000 0.970 47 Q CA 0.661 56.234 55.803 -0.383 0.000 0.888 47 Q CB -0.113 28.522 28.738 -0.171 0.000 0.951 47 Q HN 0.546 nan 8.270 nan 0.000 0.469 48 Q N -1.927 117.722 119.800 -0.253 0.000 2.424 48 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 48 Q C 0.630 176.502 176.000 -0.213 0.000 0.933 48 Q CA 0.716 56.374 55.803 -0.241 0.000 0.929 48 Q CB 0.689 29.170 28.738 -0.428 0.000 1.037 48 Q HN 0.254 nan 8.270 nan 0.000 0.511 49 A N -1.558 121.121 122.820 -0.235 0.000 2.603 49 A HA 0.177 4.497 4.320 -0.000 0.000 0.277 49 A C 1.012 178.605 177.584 0.015 0.000 1.158 49 A CA -0.297 51.661 52.037 -0.131 0.000 0.962 49 A CB 0.166 18.996 19.000 -0.283 0.000 1.189 49 A HN 0.326 nan 8.150 nan 0.000 0.552 50 c N -1.024 117.545 118.600 -0.053 0.000 3.580 50 c HA 0.475 5.045 4.570 -0.000 0.000 0.337 50 c C 0.420 174.576 174.090 0.110 0.000 1.412 50 c CA -0.948 55.364 56.329 -0.029 0.000 1.797 50 c CB -0.647 41.766 42.510 -0.162 0.000 2.470 50 c HN 0.189 nan 8.230 nan 0.000 0.691 51 F N 0.236 120.197 119.950 0.018 0.000 2.557 51 F HA 0.351 4.878 4.527 0.000 0.000 0.336 51 F C 1.354 177.156 175.800 0.003 0.000 1.058 51 F CA -1.460 56.546 58.000 0.011 0.000 0.988 51 F CB 0.206 39.209 39.000 0.005 0.000 1.275 51 F HN -0.379 nan 8.300 nan 0.000 0.488 52 V N 0.799 120.825 119.914 0.187 0.000 2.591 52 V HA 0.051 4.171 4.120 -0.000 0.000 0.249 52 V C 1.626 177.763 176.094 0.072 0.000 1.053 52 V CA 1.320 63.673 62.300 0.088 0.000 1.068 52 V CB -1.015 30.829 31.823 0.035 0.000 0.689 52 V HN 1.113 nan 8.190 nan 0.000 0.462 53 G N 0.640 109.490 108.800 0.084 0.000 2.225 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.267 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.267 53 G C 0.566 175.483 174.900 0.030 0.000 1.024 53 G CA 0.151 45.291 45.100 0.067 0.000 0.784 53 G HN 0.956 nan 8.290 nan 0.000 0.507 54 G N 0.170 108.975 108.800 0.009 0.000 2.865 54 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 54 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 54 G C 0.478 175.372 174.900 -0.009 0.000 0.800 54 G CA 0.362 45.462 45.100 0.001 0.000 1.838 54 G HN 1.044 nan 8.290 nan 0.000 0.535 55 E N 0.712 120.912 120.200 0.001 0.000 3.085 55 E HA 0.100 4.450 4.350 -0.000 0.000 0.179 55 E C -0.498 176.107 176.600 0.007 0.000 0.951 55 E CA -0.584 55.813 56.400 -0.005 0.000 1.326 55 E CB 0.523 30.221 29.700 -0.004 0.000 1.043 55 E HN 0.372 nan 8.360 nan 0.000 0.457 56 D N 0.073 120.484 120.400 0.018 0.000 2.509 56 D HA -0.011 4.629 4.640 -0.000 0.000 0.275 56 D C 0.073 176.403 176.300 0.049 0.000 1.189 56 D CA -0.671 53.355 54.000 0.043 0.000 1.098 56 D CB -0.234 40.600 40.800 0.058 0.000 1.177 56 D HN 0.116 nan 8.370 nan 0.000 0.599 57 H N 0.562 119.631 119.070 -0.002 0.000 3.680 57 H HA 0.082 4.638 4.556 -0.000 0.000 0.204 57 H C -0.375 174.950 175.328 -0.005 0.000 1.738 57 H CA 0.034 56.080 56.048 -0.004 0.000 1.409 57 H CB -0.660 29.101 29.762 -0.002 0.000 1.730 57 H HN 0.043 nan 8.280 nan 0.000 0.684 58 S N 1.805 117.456 115.700 -0.083 0.000 3.324 58 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 58 S C 0.729 175.250 174.600 -0.131 0.000 1.417 58 S CA -0.347 57.816 58.200 -0.060 0.000 1.211 58 S CB -0.193 62.981 63.200 -0.043 0.000 1.157 58 S HN 0.335 nan 8.310 nan 0.000 0.491 59 S N 2.592 118.151 115.700 -0.234 0.000 3.232 59 S HA 0.023 4.493 4.470 -0.000 0.000 0.298 59 S C 0.990 175.547 174.600 -0.073 0.000 1.159 59 S CA -0.217 57.849 58.200 -0.223 0.000 1.240 59 S CB -0.149 62.851 63.200 -0.334 0.000 1.584 59 S HN 0.544 nan 8.310 nan 0.000 0.558 60 E N 1.336 121.494 120.200 -0.071 0.000 2.347 60 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 60 E C 0.739 177.328 176.600 -0.018 0.000 1.008 60 E CA 0.116 56.495 56.400 -0.034 0.000 0.852 60 E CB -0.119 29.551 29.700 -0.050 0.000 0.783 60 E HN 0.533 nan 8.360 nan 0.000 0.505 61 M N 2.579 122.141 119.600 -0.063 0.000 3.274 61 M HA -0.117 4.363 4.480 -0.000 0.000 0.283 61 M C -0.107 176.192 176.300 -0.001 0.000 1.752 61 M CA 0.597 55.844 55.300 -0.088 0.000 1.639 61 M CB -0.740 31.785 32.600 -0.125 0.000 1.661 61 M HN 0.104 nan 8.290 nan 0.000 0.488 62 H N 1.564 120.599 119.070 -0.059 0.000 2.852 62 H HA 0.037 4.593 4.556 0.000 0.000 0.362 62 H C 0.988 176.322 175.328 0.009 0.000 1.122 62 H CA 0.677 56.726 56.048 0.002 0.000 1.419 62 H CB 1.025 30.824 29.762 0.061 0.000 1.401 62 H HN 0.867 nan 8.280 nan 0.000 0.609 63 S N 1.965 117.358 115.700 -0.511 0.000 2.419 63 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 63 S C 2.288 176.722 174.600 -0.276 0.000 1.019 63 S CA 1.236 59.224 58.200 -0.354 0.000 0.982 63 S CB -0.527 62.477 63.200 -0.327 0.000 0.789 63 S HN 0.715 nan 8.310 nan 0.000 0.490 64 S N 1.781 117.256 115.700 -0.376 0.000 2.370 64 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 64 S C 2.045 176.751 174.600 0.176 0.000 1.033 64 S CA 1.240 59.450 58.200 0.017 0.000 1.011 64 S CB -1.674 61.703 63.200 0.295 0.000 0.852 64 S HN 0.726 nan 8.310 nan 0.000 0.457 65 c N 1.246 119.978 118.600 0.220 0.000 2.403 65 c HA 0.086 4.656 4.570 -0.000 0.000 0.277 65 c C 2.257 176.420 174.090 0.122 0.000 1.248 65 c CA 0.366 56.782 56.329 0.144 0.000 1.762 65 c CB -1.746 40.618 42.510 -0.244 0.000 2.014 65 c HN 0.595 nan 8.230 nan 0.000 0.486 66 L N 0.887 122.139 121.223 0.048 0.000 2.672 66 L HA 0.242 4.582 4.340 -0.000 0.000 0.236 66 L C 1.315 178.236 176.870 0.085 0.000 1.186 66 L CA -0.397 54.488 54.840 0.075 0.000 0.977 66 L CB -0.702 41.371 42.059 0.024 0.000 1.203 66 L HN 0.422 nan 8.230 nan 0.000 0.448 67 G N -1.146 107.719 108.800 0.109 0.000 2.528 67 G HA2 0.139 4.099 3.960 -0.000 0.000 0.289 67 G HA3 0.139 4.099 3.960 -0.000 0.000 0.289 67 G C -0.642 174.319 174.900 0.101 0.000 1.192 67 G CA -0.644 44.503 45.100 0.079 0.000 0.921 67 G HN 0.093 nan 8.290 nan 0.000 0.512 68 D N 1.557 121.992 120.400 0.058 0.000 2.458 68 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 68 D C -1.763 174.561 176.300 0.040 0.000 1.146 68 D CA -0.259 53.768 54.000 0.044 0.000 0.877 68 D CB 1.148 41.955 40.800 0.012 0.000 1.176 68 D HN 0.111 nan 8.370 nan 0.000 0.461 69 P HA 0.125 nan 4.420 nan 0.000 0.271 69 P C -2.567 174.631 177.300 -0.170 0.000 1.233 69 P CA -1.097 61.954 63.100 -0.081 0.000 0.789 69 P CB -0.449 31.163 31.700 -0.146 0.000 0.951 70 P HA 0.073 nan 4.420 nan 0.000 0.268 70 P C -0.202 176.989 177.300 -0.182 0.000 1.208 70 P CA 0.422 63.403 63.100 -0.198 0.000 0.777 70 P CB -0.027 31.539 31.700 -0.223 0.000 0.875 71 T N -1.626 112.862 114.554 -0.109 0.000 2.895 71 T HA 0.382 4.732 4.350 -0.000 0.000 0.283 71 T C -0.131 174.527 174.700 -0.069 0.000 1.014 71 T CA -0.885 61.165 62.100 -0.084 0.000 1.037 71 T CB 0.446 69.281 68.868 -0.056 0.000 1.006 71 T HN 0.144 nan 8.240 nan 0.000 0.468 72 S N 1.770 117.435 115.700 -0.059 0.000 2.465 72 S HA 0.289 4.759 4.470 -0.000 0.000 0.307 72 S C 0.599 175.181 174.600 -0.031 0.000 1.187 72 S CA -0.948 57.227 58.200 -0.043 0.000 1.141 72 S CB -1.146 62.033 63.200 -0.034 0.000 1.108 72 S HN 0.973 nan 8.310 nan 0.000 0.525 73 c N 2.964 121.548 118.600 -0.028 0.000 2.454 73 c HA 0.832 5.402 4.570 -0.000 0.000 0.336 73 c C 1.801 175.882 174.090 -0.015 0.000 1.189 73 c CA -0.283 56.034 56.329 -0.021 0.000 1.877 73 c CB 0.401 42.898 42.510 -0.022 0.000 2.348 73 c HN 0.913 nan 8.230 nan 0.000 0.508 74 A N 1.482 124.295 122.820 -0.012 0.000 1.879 74 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 74 A C 1.640 179.220 177.584 -0.007 0.000 1.368 74 A CA 2.280 54.312 52.037 -0.009 0.000 0.707 74 A CB -0.934 18.061 19.000 -0.008 0.000 0.846 74 A HN 0.972 nan 8.150 nan 0.000 0.468 75 E N 0.781 120.977 120.200 -0.007 0.000 2.341 75 E HA 0.351 4.701 4.350 -0.000 0.000 0.279 75 E C 0.245 176.842 176.600 -0.005 0.000 1.395 75 E CA -0.064 56.333 56.400 -0.005 0.000 1.648 75 E CB -0.583 29.114 29.700 -0.004 0.000 1.524 75 E HN 0.496 nan 8.360 nan 0.000 0.462 76 G N 0.601 109.397 108.800 -0.007 0.000 2.476 76 G HA2 0.211 4.171 3.960 -0.000 0.000 0.269 76 G HA3 0.211 4.171 3.960 -0.000 0.000 0.269 76 G C -0.009 174.891 174.900 -0.001 0.000 1.195 76 G CA -0.154 44.942 45.100 -0.007 0.000 0.843 76 G HN 0.242 nan 8.290 nan 0.000 0.545 77 T N -0.776 113.779 114.554 0.003 0.000 2.804 77 T HA 0.368 4.718 4.350 -0.000 0.000 0.272 77 T C -0.762 173.950 174.700 0.020 0.000 0.986 77 T CA -0.679 61.427 62.100 0.011 0.000 0.999 77 T CB 1.568 70.443 68.868 0.012 0.000 1.307 77 T HN 0.324 nan 8.240 nan 0.000 0.586 78 D N 1.859 122.277 120.400 0.029 0.000 2.343 78 D HA 0.304 4.944 4.640 -0.000 0.000 0.255 78 D C -0.761 175.576 176.300 0.062 0.000 1.187 78 D CA -0.023 54.005 54.000 0.046 0.000 0.875 78 D CB 0.300 41.127 40.800 0.045 0.000 1.136 78 D HN 0.265 nan 8.370 nan 0.000 0.469 79 I N 2.923 123.546 120.570 0.088 0.000 2.439 79 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 79 I C 0.275 176.534 176.117 0.236 0.000 1.021 79 I CA -0.486 60.886 61.300 0.120 0.000 1.091 79 I CB 1.673 39.717 38.000 0.073 0.000 1.242 79 I HN 0.112 nan 8.210 nan 0.000 0.439 80 T N 7.855 122.549 114.554 0.233 0.000 2.832 80 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 80 T C -0.554 174.407 174.700 0.435 0.000 0.968 80 T CA 0.129 62.396 62.100 0.279 0.000 1.107 80 T CB 0.312 69.295 68.868 0.191 0.000 0.916 80 T HN 0.440 nan 8.240 nan 0.000 0.517 81 Y N 1.044 121.481 120.300 0.228 0.000 2.615 81 Y HA 0.657 5.207 4.550 0.000 0.000 0.341 81 Y C -1.434 174.624 175.900 0.264 0.000 1.089 81 Y CA -2.367 55.924 58.100 0.318 0.000 1.049 81 Y CB 0.885 39.454 38.460 0.181 0.000 1.296 81 Y HN 0.579 nan 8.280 nan 0.000 0.470 82 Y N 1.815 122.221 120.300 0.177 0.000 2.341 82 Y HA 0.446 4.996 4.550 0.000 0.000 0.340 82 Y C -0.827 175.090 175.900 0.029 0.000 0.997 82 Y CA -0.866 57.203 58.100 -0.051 0.000 1.149 82 Y CB 1.136 39.582 38.460 -0.023 0.000 1.171 82 Y HN 0.845 nan 8.280 nan 0.000 0.494 83 D N 3.763 123.687 120.400 -0.794 0.000 2.365 83 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 83 D C 0.970 176.863 176.300 -0.678 0.000 1.190 83 D CA 0.235 53.962 54.000 -0.456 0.000 0.867 83 D CB 1.141 41.771 40.800 -0.284 0.000 1.050 83 D HN 0.636 nan 8.370 nan 0.000 0.491 84 S N 2.947 118.561 115.700 -0.143 0.000 2.488 84 S HA -0.204 4.266 4.470 -0.000 0.000 0.246 84 S C 1.038 175.651 174.600 0.021 0.000 0.992 84 S CA 1.538 59.821 58.200 0.139 0.000 0.963 84 S CB -0.005 63.334 63.200 0.231 0.000 0.754 84 S HN 0.540 nan 8.310 nan 0.000 0.519 85 D N 0.170 120.532 120.400 -0.064 0.000 2.468 85 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 85 D C 2.238 178.491 176.300 -0.079 0.000 0.994 85 D CA 1.229 55.206 54.000 -0.039 0.000 0.932 85 D CB -0.045 40.745 40.800 -0.016 0.000 1.078 85 D HN 0.501 nan 8.370 nan 0.000 0.473 86 S N 0.176 115.791 115.700 -0.142 0.000 2.555 86 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 86 S C 0.553 175.051 174.600 -0.172 0.000 0.978 86 S CA 0.311 58.424 58.200 -0.144 0.000 0.934 86 S CB -0.176 62.928 63.200 -0.161 0.000 0.766 86 S HN 0.070 nan 8.310 nan 0.000 0.533 87 K N 1.232 121.482 120.400 -0.250 0.000 3.069 87 K HA -0.131 4.189 4.320 -0.000 0.000 0.267 87 K C 0.154 176.647 176.600 -0.178 0.000 1.082 87 K CA 1.366 57.573 56.287 -0.133 0.000 0.782 87 K CB -3.221 29.295 32.500 0.026 0.000 1.230 87 K HN 0.869 nan 8.250 nan 0.000 0.488 88 T N -3.698 110.585 114.554 -0.452 0.000 2.812 88 T HA 0.610 4.960 4.350 -0.000 0.000 0.294 88 T C 0.051 174.494 174.700 -0.429 0.000 1.159 88 T CA -0.793 61.132 62.100 -0.291 0.000 1.008 88 T CB 2.123 70.874 68.868 -0.194 0.000 1.289 88 T HN 0.160 nan 8.240 nan 0.000 0.514 89 c N 1.208 119.647 118.600 -0.268 0.000 2.365 89 c HA 0.830 5.400 4.570 -0.000 0.000 0.351 89 c C 0.342 174.213 174.090 -0.364 0.000 1.240 89 c CA -0.578 55.562 56.329 -0.316 0.000 2.062 89 c CB 0.079 42.482 42.510 -0.178 0.000 2.387 89 c HN 0.915 nan 8.230 nan 0.000 0.537 90 K N 0.820 120.871 120.400 -0.582 0.000 2.399 90 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 90 K C -1.271 175.256 176.600 -0.122 0.000 1.049 90 K CA -0.713 55.341 56.287 -0.388 0.000 0.890 90 K CB 1.707 33.924 32.500 -0.471 0.000 1.430 90 K HN 0.518 nan 8.250 nan 0.000 0.459 91 V N -0.512 119.463 119.914 0.103 0.000 2.483 91 V HA 0.573 4.693 4.120 -0.000 0.000 0.297 91 V C -1.280 174.958 176.094 0.241 0.000 1.027 91 V CA -0.853 61.565 62.300 0.197 0.000 0.855 91 V CB 1.163 33.045 31.823 0.099 0.000 0.995 91 V HN 0.533 nan 8.190 nan 0.000 0.424 92 L N 5.386 126.761 121.223 0.255 0.000 2.272 92 L HA 0.896 5.236 4.340 -0.000 0.000 0.289 92 L C 0.666 177.569 176.870 0.055 0.000 1.032 92 L CA 0.082 54.987 54.840 0.107 0.000 0.810 92 L CB 1.399 43.423 42.059 -0.059 0.000 1.205 92 L HN 1.052 nan 8.230 nan 0.000 0.422 93 A N 4.207 127.049 122.820 0.038 0.000 2.293 93 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 93 A C 0.718 178.306 177.584 0.007 0.000 1.119 93 A CA 0.001 52.052 52.037 0.025 0.000 0.823 93 A CB 0.566 19.580 19.000 0.024 0.000 1.097 93 A HN 1.767 nan 8.150 nan 0.000 0.491 94 A N 1.287 124.110 122.820 0.005 0.000 2.578 94 A HA 0.059 4.379 4.320 -0.000 0.000 0.298 94 A C 0.399 177.975 177.584 -0.014 0.000 1.472 94 A CA 0.970 53.005 52.037 -0.003 0.000 0.734 94 A CB -2.269 16.729 19.000 -0.004 0.000 1.091 94 A HN 1.649 nan 8.150 nan 0.000 0.426 95 S N -1.691 114.000 115.700 -0.015 0.000 2.627 95 S HA 0.794 5.264 4.470 -0.000 0.000 0.283 95 S C -0.281 174.304 174.600 -0.025 0.000 1.127 95 S CA -0.197 57.984 58.200 -0.032 0.000 0.863 95 S CB 2.069 65.236 63.200 -0.056 0.000 1.121 95 S HN 1.076 nan 8.310 nan 0.000 0.479 96 c N 3.207 121.786 118.600 -0.034 0.000 2.547 96 c HA 0.601 5.171 4.570 -0.000 0.000 0.313 96 c C -2.543 171.526 174.090 -0.035 0.000 1.191 96 c CA -1.678 54.635 56.329 -0.027 0.000 1.474 96 c CB 1.370 43.867 42.510 -0.022 0.000 2.081 96 c HN 0.651 nan 8.230 nan 0.000 0.476 97 P HA 0.039 nan 4.420 nan 0.000 0.260 97 P C 0.464 177.745 177.300 -0.032 0.000 1.185 97 P CA 0.721 63.802 63.100 -0.032 0.000 0.763 97 P CB 0.703 32.384 31.700 -0.031 0.000 0.776 98 S N 2.095 117.776 115.700 -0.033 0.000 2.575 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.215 98 S C 1.080 175.668 174.600 -0.020 0.000 0.966 98 S CA 0.430 58.614 58.200 -0.026 0.000 0.911 98 S CB 0.078 63.260 63.200 -0.029 0.000 0.780 98 S HN 0.669 nan 8.310 nan 0.000 0.514 99 G N 0.939 109.725 108.800 -0.023 0.000 2.825 99 G HA2 0.272 4.232 3.960 -0.000 0.000 0.100 99 G HA3 0.272 4.232 3.960 -0.000 0.000 0.100 99 G C -0.641 174.233 174.900 -0.042 0.000 1.195 99 G CA -0.222 44.863 45.100 -0.024 0.000 1.317 99 G HN 0.021 nan 8.290 nan 0.000 0.632 100 E N 0.614 120.785 120.200 -0.048 0.000 2.498 100 E HA 0.109 4.459 4.350 -0.000 0.000 0.203 100 E C 0.677 177.173 176.600 -0.174 0.000 1.013 100 E CA -0.271 56.072 56.400 -0.094 0.000 0.927 100 E CB 0.271 29.938 29.700 -0.056 0.000 1.012 100 E HN 0.287 nan 8.360 nan 0.000 0.482 101 N N 1.366 120.027 118.700 -0.065 0.000 3.115 101 N HA -0.012 4.728 4.740 -0.000 0.000 0.305 101 N C -1.224 174.260 175.510 -0.043 0.000 1.305 101 N CA 0.420 53.485 53.050 0.025 0.000 1.154 101 N CB -0.274 38.348 38.487 0.224 0.000 1.454 101 N HN -0.216 nan 8.380 nan 0.000 0.551 102 T N 1.620 115.924 114.554 -0.416 0.000 3.050 102 T HA 0.349 4.699 4.350 -0.000 0.000 0.310 102 T C -0.823 173.562 174.700 -0.524 0.000 0.978 102 T CA -0.422 61.530 62.100 -0.247 0.000 1.013 102 T CB 0.241 69.058 68.868 -0.085 0.000 1.000 102 T HN -0.008 nan 8.240 nan 0.000 0.447 103 F N 1.602 121.609 119.950 0.094 0.000 2.483 103 F HA 0.404 4.931 4.527 -0.000 0.000 0.329 103 F C 1.606 177.437 175.800 0.053 0.000 1.064 103 F CA -1.378 56.660 58.000 0.064 0.000 0.986 103 F CB 1.172 40.208 39.000 0.060 0.000 1.218 103 F HN 0.611 nan 8.300 nan 0.000 0.484 104 E N -0.540 119.762 120.200 0.170 0.000 2.489 104 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 104 E C -0.249 176.415 176.600 0.108 0.000 1.057 104 E CA 0.155 56.620 56.400 0.108 0.000 0.866 104 E CB 0.105 29.843 29.700 0.063 0.000 0.916 104 E HN 0.457 nan 8.360 nan 0.000 0.500 105 S N -1.373 114.410 115.700 0.139 0.000 2.565 105 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 105 S C 0.230 174.872 174.600 0.069 0.000 1.153 105 S CA -0.805 57.447 58.200 0.087 0.000 0.835 105 S CB 1.641 64.876 63.200 0.058 0.000 1.122 105 S HN -0.053 nan 8.310 nan 0.000 0.462 106 E N 0.851 121.069 120.200 0.031 0.000 2.031 106 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 106 E C 2.024 178.607 176.600 -0.030 0.000 0.994 106 E CA 2.478 58.875 56.400 -0.005 0.000 0.800 106 E CB -0.653 29.039 29.700 -0.012 0.000 0.752 106 E HN 0.729 nan 8.360 nan 0.000 0.447 107 V N -0.066 119.837 119.914 -0.019 0.000 2.237 107 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 107 V C 2.336 178.404 176.094 -0.043 0.000 1.046 107 V CA 2.405 64.687 62.300 -0.031 0.000 1.007 107 V CB -1.293 30.518 31.823 -0.020 0.000 0.638 107 V HN 0.449 nan 8.190 nan 0.000 0.445 108 E N 0.077 120.270 120.200 -0.011 0.000 2.113 108 E HA -0.380 3.970 4.350 -0.000 0.000 0.210 108 E C 2.225 178.774 176.600 -0.086 0.000 1.040 108 E CA 2.716 59.117 56.400 0.001 0.000 0.847 108 E CB -0.634 29.113 29.700 0.079 0.000 0.755 108 E HN 0.741 nan 8.360 nan 0.000 0.459 109 c N 0.945 119.449 118.600 -0.160 0.000 2.436 109 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 109 c C 2.819 176.661 174.090 -0.414 0.000 1.241 109 c CA 1.517 57.497 56.329 -0.582 0.000 1.721 109 c CB -1.075 41.143 42.510 -0.486 0.000 2.043 109 c HN 0.559 nan 8.230 nan 0.000 0.472 110 Q N 0.403 120.079 119.800 -0.208 0.000 2.112 110 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 110 Q C 2.389 178.312 176.000 -0.129 0.000 0.987 110 Q CA 2.427 58.150 55.803 -0.134 0.000 0.858 110 Q CB -0.695 27.993 28.738 -0.083 0.000 0.905 110 Q HN 0.852 nan 8.270 nan 0.000 0.420 111 V N -1.968 117.874 119.914 -0.119 0.000 2.488 111 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 111 V C 2.233 178.257 176.094 -0.116 0.000 1.046 111 V CA 1.456 63.698 62.300 -0.096 0.000 1.053 111 V CB -0.880 30.904 31.823 -0.065 0.000 0.679 111 V HN 0.214 nan 8.190 nan 0.000 0.458 112 A N -0.226 122.499 122.820 -0.157 0.000 1.940 112 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 112 A C 2.040 179.527 177.584 -0.162 0.000 1.176 112 A CA 2.362 54.313 52.037 -0.143 0.000 0.631 112 A CB -1.139 17.752 19.000 -0.182 0.000 0.814 112 A HN 0.784 nan 8.150 nan 0.000 0.446 113 c N -1.814 116.629 118.600 -0.262 0.000 3.000 113 c HA 0.550 5.120 4.570 -0.000 0.000 0.286 113 c C 1.816 175.779 174.090 -0.212 0.000 1.343 113 c CA -0.389 55.759 56.329 -0.302 0.000 1.742 113 c CB -0.726 41.456 42.510 -0.546 0.000 2.200 113 c HN 1.104 nan 8.230 nan 0.000 0.621 114 G N 1.551 110.269 108.800 -0.138 0.000 2.175 114 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.265 114 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.265 114 G C 0.283 175.152 174.900 -0.052 0.000 0.979 114 G CA 0.460 45.506 45.100 -0.091 0.000 0.663 114 G HN 1.033 nan 8.290 nan 0.000 0.533 115 A N 1.106 123.911 122.820 -0.024 0.000 2.462 115 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 115 A C -0.938 176.635 177.584 -0.018 0.000 1.076 115 A CA -0.439 51.615 52.037 0.028 0.000 0.773 115 A CB 0.259 19.311 19.000 0.088 0.000 1.010 115 A HN 0.338 nan 8.150 nan 0.000 0.493 116 P HA -0.012 nan 4.420 nan 0.000 0.260 116 P C -0.284 176.995 177.300 -0.035 0.000 1.185 116 P CA 0.286 63.370 63.100 -0.028 0.000 0.763 116 P CB 0.243 31.929 31.700 -0.025 0.000 0.776 117 I N 3.511 124.059 120.570 -0.037 0.000 2.634 117 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 117 I C 1.216 177.313 176.117 -0.033 0.000 1.124 117 I CA 0.564 61.842 61.300 -0.038 0.000 1.417 117 I CB 0.239 38.217 38.000 -0.036 0.000 1.396 117 I HN 0.455 nan 8.210 nan 0.000 0.571 118 E N 2.454 122.634 120.200 -0.032 0.000 2.504 118 E HA 0.780 5.130 4.350 -0.000 0.000 0.235 118 E C -0.121 176.466 176.600 -0.023 0.000 0.827 118 E CA -0.637 55.747 56.400 -0.027 0.000 0.903 118 E CB 1.514 31.196 29.700 -0.030 0.000 1.622 118 E HN 0.705 nan 8.360 nan 0.000 0.392 119 G N 0.000 108.788 108.800 -0.020 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925