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_R 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 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.844 54.840 0.006 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 N N 5.419 124.129 118.700 0.017 0.000 2.498 2 N HA 0.077 4.822 4.740 0.008 0.000 0.277 2 N C 1.123 176.673 175.510 0.066 0.000 1.208 2 N CA -0.288 52.789 53.050 0.046 0.000 1.029 2 N CB 0.368 38.884 38.487 0.050 0.000 1.403 2 N HN 0.007 nan 8.380 nan 0.000 0.500 3 V N 2.271 122.220 119.914 0.059 0.000 2.546 3 V HA -0.294 3.831 4.120 0.008 0.000 0.254 3 V C 1.886 178.039 176.094 0.098 0.000 1.076 3 V CA 1.488 63.825 62.300 0.063 0.000 1.087 3 V CB -0.940 30.910 31.823 0.044 0.000 0.674 3 V HN 0.591 nan 8.190 nan 0.000 0.470 4 L N -0.262 121.031 121.223 0.116 0.000 2.081 4 L HA -0.218 4.127 4.340 0.008 0.000 0.212 4 L C 2.905 179.913 176.870 0.231 0.000 1.080 4 L CA 1.980 56.895 54.840 0.125 0.000 0.754 4 L CB -1.281 40.825 42.059 0.079 0.000 0.893 4 L HN 0.453 nan 8.230 nan 0.000 0.433 5 c N -0.446 118.304 118.600 0.250 0.000 2.413 5 c HA -0.160 4.415 4.570 0.008 0.000 0.276 5 c C 1.325 175.599 174.090 0.307 0.000 1.248 5 c CA -0.002 56.476 56.329 0.248 0.000 1.742 5 c CB -1.582 40.982 42.510 0.090 0.000 2.017 5 c HN 0.501 nan 8.230 nan 0.000 0.481 6 N N 2.344 121.162 118.700 0.196 0.000 2.442 6 N HA 0.071 4.815 4.740 0.008 0.000 0.265 6 N C -0.389 175.188 175.510 0.112 0.000 1.138 6 N CA -0.266 52.858 53.050 0.124 0.000 0.956 6 N CB 0.192 38.710 38.487 0.051 0.000 1.067 6 N HN 0.314 nan 8.380 nan 0.000 0.474 7 N N 3.282 121.904 118.700 -0.131 0.000 2.416 7 N HA 0.067 4.812 4.740 0.008 0.000 0.265 7 N C -1.641 173.716 175.510 -0.255 0.000 1.195 7 N CA -1.693 50.991 53.050 -0.610 0.000 0.943 7 N CB 0.908 38.531 38.487 -1.440 0.000 1.115 7 N HN 0.394 nan 8.380 nan 0.000 0.481 8 P HA -0.128 nan 4.420 nan 0.000 0.221 8 P C -0.332 176.980 177.300 0.021 0.000 1.145 8 P CA 0.984 64.072 63.100 -0.020 0.000 0.795 8 P CB -0.114 31.592 31.700 0.009 0.000 0.775 9 H N -2.331 116.632 119.070 -0.179 0.000 2.820 9 H HA -0.139 4.422 4.556 0.007 0.000 0.295 9 H C -0.643 174.631 175.328 -0.091 0.000 1.187 9 H CA -0.190 55.766 56.048 -0.155 0.000 1.144 9 H CB -1.573 28.104 29.762 -0.140 0.000 1.354 9 H HN 0.089 nan 8.280 nan 0.000 0.395 10 T N 0.089 114.657 114.554 0.023 0.000 2.934 10 T HA 0.200 4.554 4.350 0.008 0.000 0.306 10 T C 1.697 176.373 174.700 -0.040 0.000 1.042 10 T CA 0.242 62.330 62.100 -0.021 0.000 1.145 10 T CB 1.091 69.957 68.868 -0.004 0.000 0.982 10 T HN 0.548 nan 8.240 nan 0.000 0.544 11 A N 3.289 126.065 122.820 -0.073 0.000 1.877 11 A HA -0.145 4.179 4.320 0.008 0.000 0.218 11 A C 0.990 178.552 177.584 -0.037 0.000 1.301 11 A CA 1.713 53.705 52.037 -0.075 0.000 0.699 11 A CB -0.283 18.680 19.000 -0.063 0.000 0.844 11 A HN 0.863 nan 8.150 nan 0.000 0.464 12 D N -2.741 117.645 120.400 -0.023 0.000 2.977 12 D HA 0.303 4.948 4.640 0.008 0.000 0.220 12 D C -1.418 174.879 176.300 -0.006 0.000 1.267 12 D CA -0.500 53.494 54.000 -0.010 0.000 0.884 12 D CB 1.525 42.318 40.800 -0.012 0.000 1.667 12 D HN 0.366 nan 8.370 nan 0.000 0.536 13 c N 4.711 123.312 118.600 0.000 0.000 2.663 13 c HA 0.100 4.674 4.570 0.008 0.000 0.398 13 c C 2.162 176.251 174.090 -0.002 0.000 1.356 13 c CA -0.661 55.669 56.329 0.001 0.000 1.629 13 c CB -1.869 40.644 42.510 0.005 0.000 2.402 13 c HN 0.560 nan 8.230 nan 0.000 0.598 14 N N 3.901 122.599 118.700 -0.004 0.000 1.997 14 N HA -0.189 4.556 4.740 0.008 0.000 0.198 14 N C 0.380 175.887 175.510 -0.004 0.000 1.070 14 N CA 1.243 54.290 53.050 -0.005 0.000 0.864 14 N CB -0.235 38.249 38.487 -0.006 0.000 1.066 14 N HN 0.718 nan 8.380 nan 0.000 0.425 15 N N 1.141 119.839 118.700 -0.004 0.000 2.558 15 N HA 0.216 4.961 4.740 0.008 0.000 0.281 15 N C -1.048 174.460 175.510 -0.003 0.000 1.219 15 N CA 0.115 53.163 53.050 -0.003 0.000 0.942 15 N CB 0.532 39.017 38.487 -0.004 0.000 1.241 15 N HN 0.328 nan 8.380 nan 0.000 0.511 16 D N -0.015 120.383 120.400 -0.002 0.000 2.652 16 D HA 0.595 5.240 4.640 0.008 0.000 0.285 16 D C -1.106 175.195 176.300 0.000 0.000 1.173 16 D CA -0.500 53.499 54.000 -0.001 0.000 0.981 16 D CB 2.211 43.010 40.800 -0.001 0.000 1.440 16 D HN 0.109 nan 8.370 nan 0.000 0.485 17 A N 0.332 123.152 122.820 0.001 0.000 2.340 17 A HA 0.482 4.806 4.320 0.008 0.000 0.331 17 A C -0.504 177.085 177.584 0.007 0.000 1.140 17 A CA -0.501 51.537 52.037 0.003 0.000 0.801 17 A CB 1.151 20.152 19.000 0.001 0.000 1.234 17 A HN 0.378 nan 8.150 nan 0.000 0.469 18 Q N 1.660 121.465 119.800 0.009 0.000 3.027 18 Q HA 0.274 4.618 4.340 0.008 0.000 0.260 18 Q C -0.360 175.646 176.000 0.009 0.000 1.379 18 Q CA -0.131 55.681 55.803 0.015 0.000 1.038 18 Q CB -0.101 28.646 28.738 0.015 0.000 1.578 18 Q HN 0.569 nan 8.270 nan 0.000 0.571 19 V N -0.300 119.617 119.914 0.006 0.000 3.036 19 V HA 0.185 4.309 4.120 0.008 0.000 0.308 19 V C 0.314 176.395 176.094 -0.022 0.000 1.070 19 V CA -0.886 61.408 62.300 -0.010 0.000 1.056 19 V CB 1.178 32.991 31.823 -0.016 0.000 1.084 19 V HN 0.364 nan 8.190 nan 0.000 0.471 20 D N 1.846 122.212 120.400 -0.057 0.000 2.343 20 D HA 0.394 5.038 4.640 0.008 0.000 0.255 20 D C -0.031 176.119 176.300 -0.250 0.000 1.187 20 D CA -0.003 53.927 54.000 -0.115 0.000 0.875 20 D CB 0.358 41.084 40.800 -0.124 0.000 1.136 20 D HN 0.309 nan 8.370 nan 0.000 0.469 21 R N 2.245 122.620 120.500 -0.209 0.000 2.854 21 R HA 0.438 4.782 4.340 0.008 0.000 0.271 21 R C -0.948 175.054 176.300 -0.496 0.000 0.996 21 R CA -0.860 55.009 56.100 -0.385 0.000 0.961 21 R CB 0.590 30.734 30.300 -0.261 0.000 1.182 21 R HN 0.395 nan 8.270 nan 0.000 0.479 22 Y N 0.954 121.128 120.300 -0.210 0.000 2.330 22 Y HA 0.507 5.061 4.550 0.007 0.000 0.336 22 Y C -0.262 175.455 175.900 -0.305 0.000 1.036 22 Y CA -0.538 57.517 58.100 -0.075 0.000 1.125 22 Y CB 0.975 39.435 38.460 0.001 0.000 1.194 22 Y HN 0.274 nan 8.280 nan 0.000 0.469 23 F N 2.198 122.257 119.950 0.180 0.000 2.536 23 F HA 0.386 4.917 4.527 0.007 0.000 0.322 23 F C 0.120 175.965 175.800 0.075 0.000 1.144 23 F CA -1.416 56.656 58.000 0.121 0.000 0.924 23 F CB 1.314 40.343 39.000 0.048 0.000 1.181 23 F HN 0.339 nan 8.300 nan 0.000 0.438 24 R N 2.962 123.561 120.500 0.164 0.000 2.507 24 R HA 0.061 4.405 4.340 0.008 0.000 0.341 24 R C -0.903 175.416 176.300 0.033 0.000 0.960 24 R CA 0.514 56.627 56.100 0.022 0.000 1.032 24 R CB -0.168 29.980 30.300 -0.254 0.000 0.933 24 R HN 0.638 nan 8.270 nan 0.000 0.418 25 E N 2.220 122.463 120.200 0.071 0.000 2.183 25 E HA 0.474 4.828 4.350 0.008 0.000 0.271 25 E C 0.694 177.324 176.600 0.051 0.000 0.919 25 E CA 0.436 56.866 56.400 0.049 0.000 0.781 25 E CB 1.685 31.413 29.700 0.047 0.000 1.140 25 E HN 0.740 nan 8.360 nan 0.000 0.402 26 G N 3.263 112.083 108.800 0.033 0.000 3.099 26 G HA2 -0.321 3.643 3.960 0.008 0.000 0.331 26 G HA3 -0.321 3.643 3.960 0.008 0.000 0.331 26 G C 0.620 175.564 174.900 0.073 0.000 1.216 26 G CA 0.171 45.298 45.100 0.045 0.000 0.977 26 G HN 0.234 nan 8.290 nan 0.000 0.600 27 T N 0.972 115.597 114.554 0.119 0.000 3.288 27 T HA 0.416 4.771 4.350 0.008 0.000 0.293 27 T C -0.278 174.634 174.700 0.353 0.000 1.008 27 T CA -0.143 62.084 62.100 0.212 0.000 0.929 27 T CB 0.136 69.087 68.868 0.140 0.000 1.152 27 T HN -0.001 nan 8.240 nan 0.000 0.517 28 T N -0.198 114.549 114.554 0.322 0.000 2.722 28 T HA 0.325 4.680 4.350 0.008 0.000 0.314 28 T C -1.227 173.627 174.700 0.257 0.000 1.675 28 T CA -0.507 61.843 62.100 0.416 0.000 1.003 28 T CB 0.507 69.506 68.868 0.219 0.000 1.602 28 T HN 0.184 nan 8.240 nan 0.000 0.496 29 c N 3.322 122.084 118.600 0.271 0.000 2.585 29 c HA 0.734 5.308 4.570 0.008 0.000 0.406 29 c C -0.439 173.778 174.090 0.210 0.000 1.312 29 c CA -0.626 55.830 56.329 0.211 0.000 1.924 29 c CB -1.610 41.012 42.510 0.186 0.000 2.578 29 c HN 0.652 nan 8.230 nan 0.000 0.580 30 L N 2.037 123.417 121.223 0.262 0.000 2.455 30 L HA 0.602 4.946 4.340 0.008 0.000 0.264 30 L C -0.479 176.592 176.870 0.336 0.000 0.968 30 L CA -0.926 54.073 54.840 0.265 0.000 0.827 30 L CB 1.021 43.178 42.059 0.163 0.000 1.317 30 L HN 0.631 nan 8.230 nan 0.000 0.407 31 M N 2.550 122.350 119.600 0.334 0.000 2.251 31 M HA 0.501 4.985 4.480 0.008 0.000 0.346 31 M C -0.733 175.598 176.300 0.051 0.000 1.499 31 M CA 0.706 56.049 55.300 0.072 0.000 1.128 31 M CB 0.185 32.780 32.600 -0.008 0.000 1.809 31 M HN 0.878 nan 8.290 nan 0.000 0.464 32 S N 5.406 121.164 115.700 0.095 0.000 2.566 32 S HA 0.610 5.085 4.470 0.008 0.000 0.298 32 S C -2.697 171.926 174.600 0.038 0.000 1.083 32 S CA -1.606 56.605 58.200 0.019 0.000 0.978 32 S CB 0.070 63.209 63.200 -0.101 0.000 1.073 32 S HN -0.015 nan 8.310 nan 0.000 0.491 33 P HA 0.148 nan 4.420 nan 0.000 0.278 33 P C -0.806 176.511 177.300 0.029 0.000 1.238 33 P CA -0.201 62.904 63.100 0.008 0.000 0.794 33 P CB 0.618 32.317 31.700 -0.002 0.000 0.955 34 A N 1.584 124.452 122.820 0.080 0.000 2.438 34 A HA 0.416 4.741 4.320 0.008 0.000 0.301 34 A C -1.095 176.541 177.584 0.087 0.000 1.101 34 A CA -0.534 51.569 52.037 0.110 0.000 0.621 34 A CB 0.174 19.352 19.000 0.297 0.000 1.350 34 A HN 0.518 nan 8.150 nan 0.000 0.496 35 c N 1.397 120.046 118.600 0.082 0.000 2.593 35 c HA 0.428 5.003 4.570 0.008 0.000 0.409 35 c C 2.279 176.383 174.090 0.024 0.000 1.304 35 c CA 0.530 56.884 56.329 0.041 0.000 2.007 35 c CB 0.021 42.549 42.510 0.030 0.000 2.614 35 c HN 0.915 nan 8.230 nan 0.000 0.585 36 T N 2.437 116.991 114.554 0.000 0.000 2.837 36 T HA -0.245 4.110 4.350 0.008 0.000 0.266 36 T C 2.073 176.745 174.700 -0.047 0.000 1.077 36 T CA 1.362 63.449 62.100 -0.022 0.000 1.133 36 T CB -0.126 68.732 68.868 -0.017 0.000 0.830 36 T HN 0.638 nan 8.240 nan 0.000 0.512 37 S N 1.017 116.692 115.700 -0.042 0.000 2.427 37 S HA 0.081 4.555 4.470 0.008 0.000 0.224 37 S C 1.429 175.960 174.600 -0.115 0.000 1.047 37 S CA -0.253 57.903 58.200 -0.073 0.000 0.953 37 S CB -0.007 63.164 63.200 -0.048 0.000 0.824 37 S HN 0.078 nan 8.310 nan 0.000 0.502 38 E N 2.600 122.776 120.200 -0.041 0.000 2.442 38 E HA -0.093 4.262 4.350 0.008 0.000 0.262 38 E C 0.598 177.110 176.600 -0.147 0.000 1.004 38 E CA -0.265 56.147 56.400 0.020 0.000 0.928 38 E CB 0.447 30.267 29.700 0.200 0.000 0.937 38 E HN 0.206 nan 8.360 nan 0.000 0.446 39 G N 1.959 110.582 108.800 -0.294 0.000 2.641 39 G HA2 -0.281 3.684 3.960 0.008 0.000 0.254 39 G HA3 -0.281 3.684 3.960 0.008 0.000 0.254 39 G C -0.981 173.368 174.900 -0.919 0.000 1.315 39 G CA -0.459 44.132 45.100 -0.847 0.000 0.907 39 G HN 0.132 nan 8.290 nan 0.000 0.572 40 Y N -0.597 119.460 120.300 -0.405 0.000 2.598 40 Y HA 0.231 4.786 4.550 0.008 0.000 0.340 40 Y C 1.093 176.971 175.900 -0.037 0.000 1.038 40 Y CA -1.237 56.773 58.100 -0.150 0.000 1.100 40 Y CB 0.609 39.024 38.460 -0.075 0.000 1.281 40 Y HN -0.237 nan 8.280 nan 0.000 0.488 41 A N 1.075 124.020 122.820 0.208 0.000 2.345 41 A HA 0.177 4.501 4.320 0.008 0.000 0.225 41 A C -0.378 177.464 177.584 0.430 0.000 1.243 41 A CA 0.103 52.293 52.037 0.256 0.000 0.875 41 A CB -0.452 18.619 19.000 0.119 0.000 0.929 41 A HN 0.391 nan 8.150 nan 0.000 0.502 42 S N -1.215 114.659 115.700 0.290 0.000 2.572 42 S HA 0.296 4.771 4.470 0.008 0.000 0.274 42 S C 0.343 174.743 174.600 -0.333 0.000 1.150 42 S CA -0.558 57.597 58.200 -0.074 0.000 0.944 42 S CB 1.492 64.694 63.200 0.003 0.000 1.071 42 S HN 0.126 nan 8.310 nan 0.000 0.479 43 Q N 1.882 121.232 119.800 -0.750 0.000 2.224 43 Q HA -0.291 4.054 4.340 0.008 0.000 0.213 43 Q C 1.418 177.342 176.000 -0.127 0.000 0.998 43 Q CA 2.403 57.907 55.803 -0.498 0.000 0.895 43 Q CB -0.489 28.019 28.738 -0.384 0.000 0.926 43 Q HN 1.017 nan 8.270 nan 0.000 0.417 44 H N -0.574 118.388 119.070 -0.180 0.000 2.268 44 H HA -0.048 4.512 4.556 0.007 0.000 0.304 44 H C 1.961 177.236 175.328 -0.089 0.000 1.064 44 H CA 1.118 57.104 56.048 -0.104 0.000 1.316 44 H CB 0.265 29.979 29.762 -0.081 0.000 1.386 44 H HN 0.316 nan 8.280 nan 0.000 0.496 45 E N 0.045 120.228 120.200 -0.028 0.000 2.108 45 E HA -0.324 4.030 4.350 0.008 0.000 0.203 45 E C 2.517 178.971 176.600 -0.243 0.000 1.022 45 E CA 1.460 57.775 56.400 -0.142 0.000 0.823 45 E CB -0.358 29.320 29.700 -0.036 0.000 0.744 45 E HN 0.482 nan 8.360 nan 0.000 0.456 46 c N 1.940 120.448 118.600 -0.154 0.000 2.413 46 c HA -0.141 4.433 4.570 0.008 0.000 0.276 46 c C 2.181 176.222 174.090 -0.082 0.000 1.236 46 c CA 0.396 56.596 56.329 -0.216 0.000 1.735 46 c CB -0.969 41.558 42.510 0.028 0.000 2.031 46 c HN 0.131 nan 8.230 nan 0.000 0.474 47 Q N 0.914 120.792 119.800 0.129 0.000 2.436 47 Q HA -0.065 4.279 4.340 0.008 0.000 0.209 47 Q C 1.497 177.669 176.000 0.286 0.000 0.965 47 Q CA 0.875 56.927 55.803 0.415 0.000 0.910 47 Q CB -0.445 28.464 28.738 0.285 0.000 0.980 47 Q HN 0.412 nan 8.270 nan 0.000 0.491 48 Q N 0.083 119.949 119.800 0.110 0.000 2.424 48 Q HA 0.073 4.417 4.340 0.008 0.000 0.204 48 Q C 1.251 177.214 176.000 -0.062 0.000 0.933 48 Q CA -0.305 55.526 55.803 0.047 0.000 0.929 48 Q CB 0.299 29.010 28.738 -0.045 0.000 1.037 48 Q HN 0.274 nan 8.270 nan 0.000 0.511 49 A N -1.802 120.910 122.820 -0.181 0.000 2.551 49 A HA 0.190 4.514 4.320 0.008 0.000 0.252 49 A C 1.020 178.482 177.584 -0.202 0.000 1.199 49 A CA -0.283 51.602 52.037 -0.253 0.000 0.972 49 A CB 0.214 18.890 19.000 -0.541 0.000 1.153 49 A HN 0.431 nan 8.150 nan 0.000 0.559 50 c N -0.877 117.611 118.600 -0.187 0.000 3.392 50 c HA 0.476 5.051 4.570 0.008 0.000 0.301 50 c C 0.353 174.234 174.090 -0.347 0.000 1.354 50 c CA -0.874 55.293 56.329 -0.271 0.000 1.732 50 c CB -0.949 41.339 42.510 -0.371 0.000 2.269 50 c HN 0.234 nan 8.230 nan 0.000 0.673 51 F N 0.057 119.985 119.950 -0.037 0.000 2.541 51 F HA 0.233 4.764 4.527 0.007 0.000 0.331 51 F C 1.279 177.066 175.800 -0.021 0.000 1.057 51 F CA -0.369 57.618 58.000 -0.022 0.000 0.975 51 F CB 0.802 39.788 39.000 -0.023 0.000 1.246 51 F HN -0.461 nan 8.300 nan 0.000 0.484 52 V N 0.963 120.998 119.914 0.202 0.000 2.871 52 V HA 0.050 4.175 4.120 0.008 0.000 0.256 52 V C 1.666 177.806 176.094 0.076 0.000 1.082 52 V CA 1.178 63.537 62.300 0.098 0.000 1.105 52 V CB -1.041 30.822 31.823 0.066 0.000 0.713 52 V HN 1.159 nan 8.190 nan 0.000 0.473 53 G N 0.773 109.622 108.800 0.081 0.000 2.233 53 G HA2 -0.239 3.726 3.960 0.008 0.000 0.270 53 G HA3 -0.239 3.726 3.960 0.008 0.000 0.270 53 G C 0.611 175.514 174.900 0.006 0.000 1.011 53 G CA 0.183 45.298 45.100 0.025 0.000 0.762 53 G HN 0.943 nan 8.290 nan 0.000 0.511 54 G N 0.275 109.079 108.800 0.008 0.000 2.821 54 G HA2 0.515 4.479 3.960 0.008 0.000 0.289 54 G HA3 0.515 4.479 3.960 0.008 0.000 0.289 54 G C 0.505 175.393 174.900 -0.019 0.000 0.771 54 G CA 0.411 45.510 45.100 -0.002 0.000 1.908 54 G HN 1.113 nan 8.290 nan 0.000 0.539 55 E N 1.102 121.288 120.200 -0.025 0.000 3.085 55 E HA 0.069 4.423 4.350 0.008 0.000 0.179 55 E C -0.238 176.339 176.600 -0.038 0.000 0.951 55 E CA -0.634 55.741 56.400 -0.042 0.000 1.326 55 E CB 0.328 29.991 29.700 -0.061 0.000 1.043 55 E HN 0.431 nan 8.360 nan 0.000 0.457 56 D N -0.030 120.361 120.400 -0.014 0.000 2.481 56 D HA 0.008 4.652 4.640 0.008 0.000 0.283 56 D C 0.027 176.329 176.300 0.004 0.000 1.192 56 D CA -0.618 53.392 54.000 0.018 0.000 1.100 56 D CB -0.058 40.774 40.800 0.054 0.000 1.166 56 D HN 0.134 nan 8.370 nan 0.000 0.584 57 H N 0.085 119.145 119.070 -0.017 0.000 3.981 57 H HA 0.105 4.666 4.556 0.007 0.000 0.208 57 H C -0.050 175.269 175.328 -0.016 0.000 1.611 57 H CA 0.065 56.104 56.048 -0.015 0.000 1.470 57 H CB -0.401 29.354 29.762 -0.011 0.000 1.777 57 H HN 0.139 nan 8.280 nan 0.000 0.727 58 S N 1.313 117.015 115.700 0.003 0.000 3.456 58 S HA -0.057 4.417 4.470 0.008 0.000 0.229 58 S C 1.041 175.631 174.600 -0.018 0.000 1.416 58 S CA -0.167 58.031 58.200 -0.005 0.000 1.197 58 S CB -0.126 63.058 63.200 -0.026 0.000 1.201 58 S HN 0.366 nan 8.310 nan 0.000 0.479 59 S N 1.807 117.515 115.700 0.012 0.000 3.570 59 S HA 0.023 4.497 4.470 0.008 0.000 0.259 59 S C 1.166 175.767 174.600 0.001 0.000 1.150 59 S CA -0.295 57.910 58.200 0.008 0.000 1.139 59 S CB -0.276 62.961 63.200 0.061 0.000 1.624 59 S HN 0.565 nan 8.310 nan 0.000 0.525 60 E N 2.711 122.895 120.200 -0.026 0.000 2.274 60 E HA -0.008 4.346 4.350 0.008 0.000 0.194 60 E C 0.731 177.320 176.600 -0.018 0.000 0.996 60 E CA 0.288 56.666 56.400 -0.036 0.000 0.840 60 E CB 0.039 29.702 29.700 -0.062 0.000 0.772 60 E HN 0.660 nan 8.360 nan 0.000 0.491 61 M N 2.607 122.190 119.600 -0.028 0.000 2.987 61 M HA -0.083 4.401 4.480 0.008 0.000 0.331 61 M C 0.054 176.391 176.300 0.061 0.000 1.766 61 M CA 0.414 55.694 55.300 -0.033 0.000 1.445 61 M CB -0.232 32.316 32.600 -0.086 0.000 1.925 61 M HN 0.118 nan 8.290 nan 0.000 0.467 62 H N 1.772 120.827 119.070 -0.026 0.000 2.771 62 H HA 0.036 4.596 4.556 0.007 0.000 0.364 62 H C 0.844 176.198 175.328 0.043 0.000 1.133 62 H CA 0.385 56.446 56.048 0.021 0.000 1.423 62 H CB 1.059 30.852 29.762 0.052 0.000 1.425 62 H HN 0.795 nan 8.280 nan 0.000 0.606 63 S N 2.003 117.519 115.700 -0.305 0.000 2.402 63 S HA -0.246 4.229 4.470 0.008 0.000 0.233 63 S C 2.306 176.757 174.600 -0.249 0.000 1.030 63 S CA 1.394 59.432 58.200 -0.270 0.000 1.003 63 S CB -0.300 62.727 63.200 -0.288 0.000 0.813 63 S HN 0.757 nan 8.310 nan 0.000 0.477 64 S N 1.607 117.073 115.700 -0.389 0.000 2.387 64 S HA -0.201 4.274 4.470 0.008 0.000 0.230 64 S C 2.046 176.661 174.600 0.025 0.000 1.035 64 S CA 1.337 59.475 58.200 -0.104 0.000 1.014 64 S CB -1.391 61.855 63.200 0.077 0.000 0.836 64 S HN 0.647 nan 8.310 nan 0.000 0.466 65 c N 2.414 121.101 118.600 0.146 0.000 2.401 65 c HA -0.053 4.521 4.570 0.008 0.000 0.276 65 c C 2.233 176.441 174.090 0.198 0.000 1.233 65 c CA 0.772 57.218 56.329 0.195 0.000 1.753 65 c CB -1.842 40.666 42.510 -0.003 0.000 2.029 65 c HN 0.777 nan 8.230 nan 0.000 0.478 66 L N 0.906 122.184 121.223 0.092 0.000 2.675 66 L HA 0.366 4.710 4.340 0.008 0.000 0.239 66 L C 1.003 177.902 176.870 0.047 0.000 1.151 66 L CA 0.452 55.347 54.840 0.092 0.000 0.905 66 L CB -1.522 40.565 42.059 0.046 0.000 1.057 66 L HN 0.156 nan 8.230 nan 0.000 0.435 67 G N -0.948 107.866 108.800 0.024 0.000 2.537 67 G HA2 0.239 4.204 3.960 0.008 0.000 0.273 67 G HA3 0.239 4.204 3.960 0.008 0.000 0.273 67 G C -0.675 174.202 174.900 -0.038 0.000 1.189 67 G CA -0.579 44.506 45.100 -0.025 0.000 0.881 67 G HN 0.126 nan 8.290 nan 0.000 0.535 68 D N 0.934 121.292 120.400 -0.070 0.000 2.424 68 D HA 0.199 4.843 4.640 0.008 0.000 0.244 68 D C -1.909 174.275 176.300 -0.192 0.000 1.134 68 D CA -0.356 53.581 54.000 -0.105 0.000 0.881 68 D CB 1.246 41.991 40.800 -0.091 0.000 1.191 68 D HN 0.009 nan 8.370 nan 0.000 0.445 69 P HA 0.080 nan 4.420 nan 0.000 0.268 69 P C -2.304 174.706 177.300 -0.484 0.000 1.208 69 P CA -0.781 61.928 63.100 -0.651 0.000 0.777 69 P CB -0.118 31.123 31.700 -0.764 0.000 0.875 70 P HA -0.001 nan 4.420 nan 0.000 0.268 70 P C -0.634 176.542 177.300 -0.207 0.000 1.208 70 P CA 0.302 63.245 63.100 -0.263 0.000 0.777 70 P CB 0.206 31.803 31.700 -0.172 0.000 0.875 71 T N -1.851 112.628 114.554 -0.125 0.000 2.895 71 T HA 0.371 4.725 4.350 0.008 0.000 0.283 71 T C 0.250 174.915 174.700 -0.058 0.000 1.014 71 T CA -0.836 61.210 62.100 -0.090 0.000 1.037 71 T CB 0.440 69.264 68.868 -0.072 0.000 1.006 71 T HN 0.378 nan 8.240 nan 0.000 0.468 72 S N 1.049 116.723 115.700 -0.043 0.000 2.457 72 S HA 0.345 4.820 4.470 0.008 0.000 0.294 72 S C 0.725 175.312 174.600 -0.022 0.000 1.201 72 S CA -1.157 57.028 58.200 -0.025 0.000 1.112 72 S CB -1.587 61.603 63.200 -0.017 0.000 1.018 72 S HN 1.063 nan 8.310 nan 0.000 0.511 73 c N 1.846 120.435 118.600 -0.019 0.000 2.399 73 c HA 0.917 5.491 4.570 0.008 0.000 0.348 73 c C 1.853 175.937 174.090 -0.010 0.000 1.183 73 c CA -0.377 55.942 56.329 -0.017 0.000 2.023 73 c CB 0.535 43.034 42.510 -0.019 0.000 2.361 73 c HN 0.973 nan 8.230 nan 0.000 0.521 74 A N 0.600 123.414 122.820 -0.009 0.000 1.870 74 A HA -0.232 4.093 4.320 0.008 0.000 0.219 74 A C 1.738 179.320 177.584 -0.004 0.000 1.224 74 A CA 2.263 54.297 52.037 -0.006 0.000 0.650 74 A CB -0.908 18.088 19.000 -0.006 0.000 0.836 74 A HN 0.997 nan 8.150 nan 0.000 0.454 75 E N 0.348 120.545 120.200 -0.004 0.000 2.364 75 E HA 0.365 4.720 4.350 0.008 0.000 0.270 75 E C 0.362 176.962 176.600 -0.001 0.000 1.398 75 E CA -0.195 56.204 56.400 -0.002 0.000 1.721 75 E CB -0.614 29.085 29.700 -0.001 0.000 1.525 75 E HN 0.505 nan 8.360 nan 0.000 0.446 76 G N 0.770 109.569 108.800 -0.001 0.000 2.444 76 G HA2 0.306 4.270 3.960 0.008 0.000 0.268 76 G HA3 0.306 4.270 3.960 0.008 0.000 0.268 76 G C -0.056 174.848 174.900 0.006 0.000 1.203 76 G CA -0.150 44.950 45.100 0.001 0.000 0.835 76 G HN 0.224 nan 8.290 nan 0.000 0.543 77 T N 0.308 114.868 114.554 0.010 0.000 2.762 77 T HA 0.386 4.741 4.350 0.008 0.000 0.272 77 T C -0.816 173.899 174.700 0.024 0.000 0.982 77 T CA -0.630 61.480 62.100 0.016 0.000 1.013 77 T CB 1.113 69.991 68.868 0.017 0.000 1.309 77 T HN 0.392 nan 8.240 nan 0.000 0.572 78 D N 0.918 121.335 120.400 0.029 0.000 2.383 78 D HA 0.420 5.064 4.640 0.008 0.000 0.252 78 D C -0.757 175.573 176.300 0.049 0.000 1.166 78 D CA 0.093 54.116 54.000 0.038 0.000 0.879 78 D CB 0.279 41.100 40.800 0.035 0.000 1.164 78 D HN 0.113 nan 8.370 nan 0.000 0.462 79 I N 2.364 122.975 120.570 0.068 0.000 2.468 79 I HA 0.137 4.312 4.170 0.008 0.000 0.285 79 I C -0.114 176.083 176.117 0.134 0.000 1.039 79 I CA -0.520 60.830 61.300 0.084 0.000 1.074 79 I CB 1.655 39.690 38.000 0.058 0.000 1.228 79 I HN 0.223 nan 8.210 nan 0.000 0.436 80 T N 8.088 122.716 114.554 0.122 0.000 2.814 80 T HA 0.415 4.770 4.350 0.008 0.000 0.297 80 T C -0.563 174.246 174.700 0.181 0.000 0.956 80 T CA 0.272 62.455 62.100 0.138 0.000 1.123 80 T CB 0.125 69.093 68.868 0.166 0.000 0.902 80 T HN 0.459 nan 8.240 nan 0.000 0.528 81 Y N 1.785 122.113 120.300 0.046 0.000 2.615 81 Y HA 0.649 5.203 4.550 0.006 0.000 0.341 81 Y C -1.542 174.426 175.900 0.113 0.000 1.089 81 Y CA -2.122 55.963 58.100 -0.025 0.000 1.049 81 Y CB 1.004 39.415 38.460 -0.082 0.000 1.296 81 Y HN 0.542 nan 8.280 nan 0.000 0.470 82 Y N 2.284 122.740 120.300 0.260 0.000 2.341 82 Y HA 0.397 4.951 4.550 0.006 0.000 0.340 82 Y C -0.704 175.359 175.900 0.272 0.000 0.997 82 Y CA -0.950 57.272 58.100 0.203 0.000 1.149 82 Y CB 0.954 39.586 38.460 0.288 0.000 1.171 82 Y HN 0.820 nan 8.280 nan 0.000 0.494 83 D N 3.823 123.786 120.400 -0.729 0.000 2.393 83 D HA 0.058 4.703 4.640 0.008 0.000 0.232 83 D C 0.987 176.784 176.300 -0.839 0.000 1.192 83 D CA 0.344 54.073 54.000 -0.451 0.000 0.882 83 D CB 1.057 41.666 40.800 -0.318 0.000 1.038 83 D HN 0.622 nan 8.370 nan 0.000 0.499 84 S N 2.927 118.362 115.700 -0.442 0.000 2.493 84 S HA -0.203 4.272 4.470 0.008 0.000 0.243 84 S C 1.283 175.846 174.600 -0.062 0.000 0.991 84 S CA 1.329 59.459 58.200 -0.117 0.000 0.957 84 S CB 0.003 63.274 63.200 0.117 0.000 0.756 84 S HN 0.611 nan 8.310 nan 0.000 0.521 85 D N 0.406 120.740 120.400 -0.110 0.000 2.355 85 D HA 0.028 4.673 4.640 0.008 0.000 0.233 85 D C 2.134 178.398 176.300 -0.059 0.000 0.997 85 D CA 1.366 55.337 54.000 -0.049 0.000 0.920 85 D CB -0.159 40.622 40.800 -0.033 0.000 1.063 85 D HN 0.437 nan 8.370 nan 0.000 0.465 86 S N -0.334 115.302 115.700 -0.107 0.000 2.603 86 S HA -0.107 4.368 4.470 0.008 0.000 0.229 86 S C 1.096 175.659 174.600 -0.063 0.000 0.972 86 S CA 0.928 59.077 58.200 -0.085 0.000 0.935 86 S CB -0.324 62.811 63.200 -0.109 0.000 0.769 86 S HN 0.312 nan 8.310 nan 0.000 0.536 87 K N 1.194 121.547 120.400 -0.079 0.000 3.035 87 K HA -0.175 4.150 4.320 0.008 0.000 0.262 87 K C -0.238 176.484 176.600 0.204 0.000 1.024 87 K CA 1.296 57.677 56.287 0.156 0.000 0.748 87 K CB -2.296 30.299 32.500 0.158 0.000 1.247 87 K HN 0.802 nan 8.250 nan 0.000 0.482 88 T N -3.349 111.187 114.554 -0.030 0.000 2.787 88 T HA 0.642 4.996 4.350 0.008 0.000 0.297 88 T C -0.254 174.411 174.700 -0.058 0.000 1.221 88 T CA -0.563 61.559 62.100 0.036 0.000 1.006 88 T CB 1.452 70.306 68.868 -0.023 0.000 1.328 88 T HN 0.134 nan 8.240 nan 0.000 0.509 89 c N 1.374 119.982 118.600 0.014 0.000 2.365 89 c HA 0.801 5.376 4.570 0.008 0.000 0.351 89 c C 0.446 174.427 174.090 -0.182 0.000 1.240 89 c CA -0.574 55.734 56.329 -0.036 0.000 2.062 89 c CB 0.007 42.582 42.510 0.108 0.000 2.387 89 c HN 0.880 nan 8.230 nan 0.000 0.537 90 K N 1.020 121.190 120.400 -0.383 0.000 2.263 90 K HA 0.847 5.171 4.320 0.008 0.000 0.249 90 K C -1.654 174.811 176.600 -0.225 0.000 1.076 90 K CA -0.699 55.382 56.287 -0.344 0.000 0.884 90 K CB 1.681 33.873 32.500 -0.513 0.000 1.394 90 K HN 0.322 nan 8.250 nan 0.000 0.476 91 V N 2.017 121.870 119.914 -0.101 0.000 2.482 91 V HA 0.301 4.426 4.120 0.008 0.000 0.295 91 V C -1.384 174.744 176.094 0.058 0.000 1.026 91 V CA -0.813 61.492 62.300 0.007 0.000 0.856 91 V CB 1.463 33.294 31.823 0.013 0.000 1.001 91 V HN 0.468 nan 8.190 nan 0.000 0.424 92 L N 4.827 126.131 121.223 0.135 0.000 2.282 92 L HA 0.884 5.228 4.340 0.008 0.000 0.288 92 L C 0.433 177.346 176.870 0.072 0.000 1.033 92 L CA 0.107 55.022 54.840 0.126 0.000 0.807 92 L CB 1.278 43.443 42.059 0.177 0.000 1.209 92 L HN 0.784 nan 8.230 nan 0.000 0.423 93 A N 4.621 127.470 122.820 0.047 0.000 2.293 93 A HA 0.724 5.048 4.320 0.008 0.000 0.302 93 A C 0.712 178.310 177.584 0.023 0.000 1.119 93 A CA -0.082 51.974 52.037 0.032 0.000 0.823 93 A CB 0.554 19.568 19.000 0.024 0.000 1.097 93 A HN 2.068 nan 8.150 nan 0.000 0.491 94 A N 1.310 124.140 122.820 0.017 0.000 2.578 94 A HA 0.085 4.410 4.320 0.008 0.000 0.298 94 A C 0.383 177.970 177.584 0.005 0.000 1.472 94 A CA 0.867 52.909 52.037 0.009 0.000 0.734 94 A CB -2.384 16.620 19.000 0.007 0.000 1.091 94 A HN 1.914 nan 8.150 nan 0.000 0.426 95 S N -1.479 114.224 115.700 0.006 0.000 2.595 95 S HA 0.820 5.295 4.470 0.008 0.000 0.281 95 S C -0.312 174.281 174.600 -0.011 0.000 1.117 95 S CA -0.401 57.795 58.200 -0.006 0.000 0.873 95 S CB 2.153 65.353 63.200 -0.000 0.000 1.108 95 S HN 1.103 nan 8.310 nan 0.000 0.477 96 c N 3.006 121.591 118.600 -0.026 0.000 2.626 96 c HA 0.643 5.217 4.570 0.008 0.000 0.310 96 c C -2.548 171.514 174.090 -0.046 0.000 1.191 96 c CA -1.582 54.730 56.329 -0.027 0.000 1.517 96 c CB 1.592 44.088 42.510 -0.025 0.000 2.102 96 c HN 0.676 nan 8.230 nan 0.000 0.479 97 P HA 0.072 nan 4.420 nan 0.000 0.262 97 P C 0.063 177.324 177.300 -0.066 0.000 1.199 97 P CA 0.658 63.722 63.100 -0.061 0.000 0.763 97 P CB 0.721 32.394 31.700 -0.045 0.000 0.790 98 S N 1.627 117.274 115.700 -0.089 0.000 2.577 98 S HA 0.353 4.828 4.470 0.008 0.000 0.219 98 S C 1.006 175.563 174.600 -0.072 0.000 0.962 98 S CA 0.378 58.530 58.200 -0.080 0.000 0.921 98 S CB 0.244 63.386 63.200 -0.097 0.000 0.789 98 S HN 0.808 nan 8.310 nan 0.000 0.497 99 G N 0.998 109.753 108.800 -0.075 0.000 2.586 99 G HA2 0.178 4.142 3.960 0.008 0.000 0.105 99 G HA3 0.178 4.142 3.960 0.008 0.000 0.105 99 G C -0.812 174.046 174.900 -0.069 0.000 1.129 99 G CA -0.348 44.712 45.100 -0.065 0.000 1.127 99 G HN 0.055 nan 8.290 nan 0.000 0.532 100 E N 0.522 120.675 120.200 -0.078 0.000 2.498 100 E HA 0.084 4.438 4.350 0.008 0.000 0.203 100 E C 0.558 177.050 176.600 -0.180 0.000 1.013 100 E CA -0.277 56.075 56.400 -0.080 0.000 0.927 100 E CB 0.376 30.052 29.700 -0.040 0.000 1.012 100 E HN 0.251 nan 8.360 nan 0.000 0.482 101 N N 1.533 120.106 118.700 -0.210 0.000 3.115 101 N HA -0.009 4.736 4.740 0.008 0.000 0.305 101 N C -1.213 174.030 175.510 -0.445 0.000 1.305 101 N CA 0.439 53.285 53.050 -0.341 0.000 1.154 101 N CB -0.144 38.250 38.487 -0.154 0.000 1.454 101 N HN -0.186 nan 8.380 nan 0.000 0.551 102 T N 1.374 115.619 114.554 -0.516 0.000 2.965 102 T HA 0.377 4.732 4.350 0.008 0.000 0.306 102 T C -0.947 173.599 174.700 -0.258 0.000 0.991 102 T CA -0.399 61.514 62.100 -0.311 0.000 1.001 102 T CB 0.313 69.115 68.868 -0.111 0.000 0.984 102 T HN -0.060 nan 8.240 nan 0.000 0.446 103 F N 1.770 121.778 119.950 0.097 0.000 2.523 103 F HA 0.399 4.928 4.527 0.005 0.000 0.329 103 F C 1.649 177.484 175.800 0.058 0.000 1.061 103 F CA -1.810 56.234 58.000 0.075 0.000 0.967 103 F CB 1.195 40.242 39.000 0.078 0.000 1.218 103 F HN 0.628 nan 8.300 nan 0.000 0.480 104 E N -0.446 119.907 120.200 0.255 0.000 2.489 104 E HA 0.206 4.561 4.350 0.008 0.000 0.193 104 E C -0.130 176.538 176.600 0.114 0.000 1.057 104 E CA 0.290 56.776 56.400 0.143 0.000 0.866 104 E CB 0.534 30.294 29.700 0.100 0.000 0.916 104 E HN 0.328 nan 8.360 nan 0.000 0.500 105 S N -0.919 114.861 115.700 0.133 0.000 2.595 105 S HA 0.091 4.566 4.470 0.008 0.000 0.270 105 S C -0.134 174.514 174.600 0.081 0.000 1.145 105 S CA -0.558 57.692 58.200 0.084 0.000 0.825 105 S CB 1.638 64.865 63.200 0.045 0.000 1.107 105 S HN 0.149 nan 8.310 nan 0.000 0.461 106 E N 1.197 121.428 120.200 0.053 0.000 2.038 106 E HA -0.104 4.250 4.350 0.008 0.000 0.195 106 E C 1.695 178.304 176.600 0.015 0.000 1.000 106 E CA 2.429 58.853 56.400 0.040 0.000 0.803 106 E CB -0.522 29.190 29.700 0.020 0.000 0.750 106 E HN 0.419 nan 8.360 nan 0.000 0.448 107 V N 0.832 120.744 119.914 -0.003 0.000 2.220 107 V HA -0.292 3.832 4.120 0.008 0.000 0.246 107 V C 2.452 178.506 176.094 -0.068 0.000 1.049 107 V CA 2.334 64.617 62.300 -0.028 0.000 1.003 107 V CB -0.829 30.981 31.823 -0.022 0.000 0.634 107 V HN 0.441 nan 8.190 nan 0.000 0.444 108 E N -0.707 119.450 120.200 -0.072 0.000 2.136 108 E HA -0.378 3.977 4.350 0.008 0.000 0.208 108 E C 2.273 178.685 176.600 -0.313 0.000 1.035 108 E CA 2.374 58.690 56.400 -0.140 0.000 0.838 108 E CB -0.393 29.260 29.700 -0.078 0.000 0.748 108 E HN 0.669 nan 8.360 nan 0.000 0.459 109 c N 0.589 119.014 118.600 -0.292 0.000 2.442 109 c HA -0.157 4.417 4.570 0.008 0.000 0.279 109 c C 2.712 176.638 174.090 -0.273 0.000 1.237 109 c CA 1.690 57.727 56.329 -0.486 0.000 1.722 109 c CB -1.128 41.488 42.510 0.177 0.000 2.056 109 c HN 0.568 nan 8.230 nan 0.000 0.469 110 Q N 0.166 119.911 119.800 -0.092 0.000 2.096 110 Q HA -0.238 4.107 4.340 0.008 0.000 0.208 110 Q C 2.309 178.252 176.000 -0.095 0.000 0.993 110 Q CA 2.941 58.716 55.803 -0.046 0.000 0.862 110 Q CB -0.370 28.356 28.738 -0.021 0.000 0.915 110 Q HN 0.851 nan 8.270 nan 0.000 0.416 111 V N -2.289 117.546 119.914 -0.131 0.000 2.379 111 V HA -0.060 4.065 4.120 0.008 0.000 0.245 111 V C 2.085 178.079 176.094 -0.166 0.000 1.044 111 V CA 1.617 63.841 62.300 -0.127 0.000 1.036 111 V CB -1.058 30.697 31.823 -0.114 0.000 0.664 111 V HN 0.302 nan 8.190 nan 0.000 0.453 112 A N -0.600 122.059 122.820 -0.268 0.000 1.978 112 A HA -0.174 4.151 4.320 0.008 0.000 0.220 112 A C 2.030 179.498 177.584 -0.195 0.000 1.170 112 A CA 2.205 54.066 52.037 -0.294 0.000 0.636 112 A CB -1.091 17.555 19.000 -0.591 0.000 0.810 112 A HN 0.768 nan 8.150 nan 0.000 0.448 113 c N -1.669 116.806 118.600 -0.209 0.000 3.000 113 c HA 0.535 5.109 4.570 0.008 0.000 0.286 113 c C 1.850 175.822 174.090 -0.195 0.000 1.343 113 c CA -0.345 55.853 56.329 -0.219 0.000 1.742 113 c CB -0.767 41.534 42.510 -0.349 0.000 2.200 113 c HN 1.041 nan 8.230 nan 0.000 0.621 114 G N 1.564 110.287 108.800 -0.127 0.000 2.186 114 G HA2 -0.156 3.809 3.960 0.008 0.000 0.266 114 G HA3 -0.156 3.809 3.960 0.008 0.000 0.266 114 G C 0.285 175.155 174.900 -0.050 0.000 0.982 114 G CA 0.472 45.520 45.100 -0.086 0.000 0.670 114 G HN 1.018 nan 8.290 nan 0.000 0.533 115 A N 1.166 123.970 122.820 -0.026 0.000 2.477 115 A HA 0.587 4.911 4.320 0.008 0.000 0.246 115 A C -0.969 176.626 177.584 0.018 0.000 1.078 115 A CA -0.481 51.584 52.037 0.047 0.000 0.770 115 A CB 0.230 19.321 19.000 0.152 0.000 1.011 115 A HN 0.316 nan 8.150 nan 0.000 0.494 116 P HA -0.036 nan 4.420 nan 0.000 0.258 116 P C -0.101 177.201 177.300 0.002 0.000 1.172 116 P CA 0.553 63.655 63.100 0.004 0.000 0.762 116 P CB 0.255 31.958 31.700 0.006 0.000 0.764 117 I N 2.865 123.431 120.570 -0.008 0.000 2.634 117 I HA 0.017 4.192 4.170 0.008 0.000 0.284 117 I C 0.571 176.684 176.117 -0.006 0.000 1.124 117 I CA 0.102 61.396 61.300 -0.009 0.000 1.417 117 I CB 0.747 38.737 38.000 -0.018 0.000 1.396 117 I HN 0.385 nan 8.210 nan 0.000 0.571 118 E N 4.045 124.242 120.200 -0.005 0.000 2.538 118 E HA 0.787 5.141 4.350 0.008 0.000 0.232 118 E C -0.522 176.075 176.600 -0.005 0.000 0.830 118 E CA -0.863 55.534 56.400 -0.004 0.000 0.916 118 E CB 0.865 30.563 29.700 -0.004 0.000 1.567 118 E HN 0.687 nan 8.360 nan 0.000 0.389 119 G N 0.000 108.798 108.800 -0.004 0.000 5.446 119 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 119 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 119 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925