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_S 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 0.000 176.895 176.870 0.041 0.000 1.165 1 L CA 0.000 54.853 54.840 0.021 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 N N 3.891 122.626 118.700 0.057 0.000 2.498 2 N HA 0.095 4.835 4.740 0.000 0.000 0.277 2 N C 1.137 176.711 175.510 0.106 0.000 1.208 2 N CA 0.195 53.300 53.050 0.091 0.000 1.029 2 N CB 0.789 39.349 38.487 0.122 0.000 1.403 2 N HN 0.481 nan 8.380 nan 0.000 0.500 3 V N 3.613 123.576 119.914 0.082 0.000 2.313 3 V HA -0.363 3.757 4.120 0.000 0.000 0.253 3 V C 2.422 178.587 176.094 0.117 0.000 1.070 3 V CA 1.632 63.979 62.300 0.079 0.000 1.057 3 V CB -0.915 30.943 31.823 0.059 0.000 0.653 3 V HN 0.602 nan 8.190 nan 0.000 0.450 4 L N -0.426 120.879 121.223 0.138 0.000 2.051 4 L HA -0.291 4.049 4.340 0.000 0.000 0.214 4 L C 2.741 179.778 176.870 0.278 0.000 1.076 4 L CA 2.111 57.051 54.840 0.167 0.000 0.758 4 L CB -0.911 41.225 42.059 0.128 0.000 0.890 4 L HN 0.455 nan 8.230 nan 0.000 0.433 5 c N -0.669 118.103 118.600 0.287 0.000 2.403 5 c HA -0.175 4.395 4.570 0.000 0.000 0.277 5 c C 1.238 175.527 174.090 0.332 0.000 1.248 5 c CA 0.046 56.558 56.329 0.306 0.000 1.762 5 c CB -1.658 40.973 42.510 0.201 0.000 2.014 5 c HN 0.494 nan 8.230 nan 0.000 0.486 6 N N 2.211 121.030 118.700 0.199 0.000 2.442 6 N HA 0.074 4.814 4.740 0.000 0.000 0.265 6 N C -0.245 175.265 175.510 -0.001 0.000 1.138 6 N CA -0.183 52.915 53.050 0.079 0.000 0.956 6 N CB 0.208 38.707 38.487 0.019 0.000 1.067 6 N HN 0.327 nan 8.380 nan 0.000 0.474 7 N N 3.429 121.923 118.700 -0.343 0.000 2.416 7 N HA 0.060 4.801 4.740 0.000 0.000 0.265 7 N C -1.746 173.387 175.510 -0.628 0.000 1.195 7 N CA -1.588 50.932 53.050 -0.882 0.000 0.943 7 N CB 0.936 38.485 38.487 -1.563 0.000 1.115 7 N HN 0.372 nan 8.380 nan 0.000 0.481 8 P HA -0.095 nan 4.420 nan 0.000 0.221 8 P C -0.576 176.686 177.300 -0.064 0.000 1.145 8 P CA 1.211 64.230 63.100 -0.134 0.000 0.795 8 P CB 0.007 31.686 31.700 -0.036 0.000 0.775 9 H N -3.235 115.739 119.070 -0.159 0.000 2.992 9 H HA -0.131 4.425 4.556 0.000 0.000 0.266 9 H C -0.153 175.130 175.328 -0.076 0.000 1.200 9 H CA 0.157 56.126 56.048 -0.132 0.000 1.135 9 H CB -2.489 27.210 29.762 -0.104 0.000 1.282 9 H HN 0.228 nan 8.280 nan 0.000 0.351 10 T N -2.244 112.336 114.554 0.044 0.000 2.891 10 T HA 0.285 4.635 4.350 0.000 0.000 0.296 10 T C 1.613 176.328 174.700 0.026 0.000 1.025 10 T CA 0.075 62.194 62.100 0.032 0.000 1.149 10 T CB 1.471 70.352 68.868 0.022 0.000 1.007 10 T HN 0.478 nan 8.240 nan 0.000 0.528 11 A N 3.215 126.045 122.820 0.017 0.000 1.870 11 A HA -0.123 4.198 4.320 0.000 0.000 0.219 11 A C 1.049 178.638 177.584 0.009 0.000 1.286 11 A CA 1.921 53.963 52.037 0.007 0.000 0.682 11 A CB -0.689 18.313 19.000 0.003 0.000 0.844 11 A HN 1.006 nan 8.150 nan 0.000 0.460 12 D N -2.734 117.672 120.400 0.010 0.000 2.977 12 D HA 0.303 4.943 4.640 0.000 0.000 0.220 12 D C -1.506 174.802 176.300 0.013 0.000 1.267 12 D CA -0.506 53.501 54.000 0.011 0.000 0.884 12 D CB 1.604 42.409 40.800 0.008 0.000 1.667 12 D HN 0.324 nan 8.370 nan 0.000 0.536 13 c N 4.535 123.145 118.600 0.017 0.000 2.667 13 c HA 0.096 4.666 4.570 0.000 0.000 0.392 13 c C 2.128 176.225 174.090 0.013 0.000 1.332 13 c CA -0.741 55.598 56.329 0.017 0.000 1.594 13 c CB -1.659 40.864 42.510 0.022 0.000 2.345 13 c HN 0.523 nan 8.230 nan 0.000 0.594 14 N N 2.903 121.609 118.700 0.011 0.000 2.002 14 N HA -0.185 4.555 4.740 0.000 0.000 0.199 14 N C 0.969 176.484 175.510 0.008 0.000 1.067 14 N CA 1.455 54.510 53.050 0.008 0.000 0.870 14 N CB -0.204 38.287 38.487 0.007 0.000 1.073 14 N HN 0.652 nan 8.380 nan 0.000 0.432 15 N N 1.842 120.546 118.700 0.007 0.000 2.546 15 N HA 0.075 4.815 4.740 0.000 0.000 0.286 15 N C -1.578 173.936 175.510 0.008 0.000 1.259 15 N CA -0.109 52.945 53.050 0.007 0.000 0.939 15 N CB -0.187 38.303 38.487 0.005 0.000 1.243 15 N HN 0.238 nan 8.380 nan 0.000 0.511 16 D N -0.926 119.480 120.400 0.010 0.000 2.610 16 D HA 0.501 5.141 4.640 0.000 0.000 0.271 16 D C -0.856 175.453 176.300 0.015 0.000 1.174 16 D CA -0.724 53.284 54.000 0.013 0.000 0.949 16 D CB 0.963 41.773 40.800 0.015 0.000 1.430 16 D HN 0.051 nan 8.370 nan 0.000 0.467 17 A N -0.205 122.626 122.820 0.019 0.000 2.356 17 A HA 0.431 4.752 4.320 0.000 0.000 0.323 17 A C -0.458 177.144 177.584 0.030 0.000 1.119 17 A CA -0.672 51.378 52.037 0.021 0.000 0.790 17 A CB 1.214 20.226 19.000 0.019 0.000 1.273 17 A HN 0.390 nan 8.150 nan 0.000 0.452 18 Q N 1.520 121.338 119.800 0.030 0.000 2.844 18 Q HA 0.314 4.654 4.340 0.000 0.000 0.235 18 Q C -0.533 175.491 176.000 0.041 0.000 1.336 18 Q CA -0.207 55.619 55.803 0.038 0.000 1.026 18 Q CB 0.185 28.941 28.738 0.029 0.000 1.513 18 Q HN 0.570 nan 8.270 nan 0.000 0.577 19 V N 1.232 121.175 119.914 0.049 0.000 3.083 19 V HA 0.061 4.181 4.120 0.000 0.000 0.306 19 V C 0.432 176.564 176.094 0.062 0.000 1.077 19 V CA -0.738 61.591 62.300 0.048 0.000 1.073 19 V CB 1.190 33.040 31.823 0.044 0.000 1.081 19 V HN 0.574 nan 8.190 nan 0.000 0.474 20 D N 3.406 123.838 120.400 0.052 0.000 2.339 20 D HA 0.284 4.924 4.640 0.000 0.000 0.256 20 D C -0.247 176.079 176.300 0.043 0.000 1.214 20 D CA -0.432 53.592 54.000 0.041 0.000 0.877 20 D CB 0.957 41.766 40.800 0.016 0.000 1.111 20 D HN 0.262 nan 8.370 nan 0.000 0.478 21 R N 1.693 122.232 120.500 0.066 0.000 2.854 21 R HA 0.398 4.738 4.340 0.000 0.000 0.271 21 R C -0.799 175.373 176.300 -0.214 0.000 0.996 21 R CA -0.970 55.111 56.100 -0.032 0.000 0.961 21 R CB 0.787 31.026 30.300 -0.100 0.000 1.182 21 R HN 0.438 nan 8.270 nan 0.000 0.479 22 Y N 0.799 120.938 120.300 -0.268 0.000 2.328 22 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 22 Y C -0.365 175.310 175.900 -0.374 0.000 1.008 22 Y CA -0.197 57.819 58.100 -0.139 0.000 1.129 22 Y CB 0.986 39.408 38.460 -0.064 0.000 1.185 22 Y HN 0.311 nan 8.280 nan 0.000 0.476 23 F N 2.378 122.406 119.950 0.130 0.000 2.562 23 F HA 0.367 4.894 4.527 0.000 0.000 0.319 23 F C 0.052 175.923 175.800 0.119 0.000 1.154 23 F CA -1.351 56.722 58.000 0.122 0.000 0.931 23 F CB 1.306 40.328 39.000 0.037 0.000 1.198 23 F HN 0.302 nan 8.300 nan 0.000 0.444 24 R N 3.827 124.506 120.500 0.298 0.000 2.513 24 R HA 0.027 4.367 4.340 0.000 0.000 0.333 24 R C -0.814 175.599 176.300 0.189 0.000 0.925 24 R CA 0.481 56.746 56.100 0.275 0.000 1.072 24 R CB 0.136 30.624 30.300 0.313 0.000 0.914 24 R HN 0.618 nan 8.270 nan 0.000 0.408 25 E N 3.261 123.561 120.200 0.167 0.000 2.183 25 E HA 0.261 4.611 4.350 0.000 0.000 0.271 25 E C 0.934 177.580 176.600 0.076 0.000 0.919 25 E CA 0.047 56.506 56.400 0.098 0.000 0.781 25 E CB 1.799 31.552 29.700 0.088 0.000 1.140 25 E HN 0.821 nan 8.360 nan 0.000 0.402 26 G N 4.309 113.128 108.800 0.031 0.000 3.024 26 G HA2 -0.355 3.605 3.960 0.000 0.000 0.339 26 G HA3 -0.355 3.605 3.960 0.000 0.000 0.339 26 G C 0.493 175.383 174.900 -0.017 0.000 1.200 26 G CA 0.318 45.424 45.100 0.010 0.000 0.968 26 G HN 0.307 nan 8.290 nan 0.000 0.593 27 T N 0.727 115.302 114.554 0.035 0.000 3.633 27 T HA 0.477 4.827 4.350 0.000 0.000 0.278 27 T C -0.235 174.640 174.700 0.291 0.000 0.991 27 T CA -0.136 61.986 62.100 0.036 0.000 1.036 27 T CB 0.177 69.046 68.868 0.003 0.000 1.148 27 T HN 0.120 nan 8.240 nan 0.000 0.501 28 T N 0.115 114.894 114.554 0.375 0.000 2.843 28 T HA 0.289 4.639 4.350 0.000 0.000 0.337 28 T C -1.196 173.682 174.700 0.298 0.000 1.754 28 T CA -0.450 61.891 62.100 0.402 0.000 1.052 28 T CB 0.511 69.495 68.868 0.193 0.000 1.588 28 T HN 0.228 nan 8.240 nan 0.000 0.493 29 c N 3.877 122.594 118.600 0.196 0.000 2.527 29 c HA 0.753 5.323 4.570 0.000 0.000 0.396 29 c C -0.152 174.118 174.090 0.300 0.000 1.289 29 c CA -0.596 55.871 56.329 0.229 0.000 2.047 29 c CB -1.393 41.194 42.510 0.129 0.000 2.568 29 c HN 0.666 nan 8.230 nan 0.000 0.573 30 L N 3.884 125.277 121.223 0.283 0.000 2.422 30 L HA 0.578 4.918 4.340 0.000 0.000 0.264 30 L C -0.246 176.525 176.870 -0.164 0.000 0.984 30 L CA -0.864 54.067 54.840 0.152 0.000 0.819 30 L CB 1.511 43.629 42.059 0.099 0.000 1.330 30 L HN 0.714 nan 8.230 nan 0.000 0.410 31 M N 1.472 120.704 119.600 -0.614 0.000 2.146 31 M HA 0.575 5.055 4.480 0.000 0.000 0.352 31 M C -0.151 176.006 176.300 -0.238 0.000 1.343 31 M CA 0.240 55.025 55.300 -0.860 0.000 1.115 31 M CB 0.958 32.897 32.600 -1.102 0.000 1.657 31 M HN 0.588 nan 8.290 nan 0.000 0.471 32 S N 2.869 118.552 115.700 -0.028 0.000 2.599 32 S HA 0.827 5.297 4.470 0.000 0.000 0.294 32 S C -2.908 171.746 174.600 0.090 0.000 1.094 32 S CA -1.489 56.723 58.200 0.020 0.000 0.931 32 S CB 1.643 64.817 63.200 -0.045 0.000 1.093 32 S HN 0.667 nan 8.310 nan 0.000 0.488 33 P HA 0.559 nan 4.420 nan 0.000 0.275 33 P C -0.645 176.700 177.300 0.076 0.000 1.228 33 P CA -0.060 63.074 63.100 0.057 0.000 0.786 33 P CB 1.097 32.812 31.700 0.025 0.000 0.927 34 A N 3.290 126.185 122.820 0.124 0.000 2.456 34 A HA 0.104 4.424 4.320 0.000 0.000 0.294 34 A C -0.867 176.791 177.584 0.123 0.000 1.057 34 A CA -0.582 51.538 52.037 0.138 0.000 0.623 34 A CB 0.780 19.958 19.000 0.296 0.000 1.338 34 A HN -0.103 nan 8.150 nan 0.000 0.464 35 c N 1.831 120.495 118.600 0.107 0.000 2.637 35 c HA 0.133 4.703 4.570 0.000 0.000 0.418 35 c C 2.169 176.299 174.090 0.066 0.000 1.319 35 c CA -0.485 55.886 56.329 0.070 0.000 1.949 35 c CB -0.227 42.314 42.510 0.052 0.000 2.639 35 c HN 0.140 nan 8.230 nan 0.000 0.594 36 T N 2.372 116.948 114.554 0.038 0.000 2.795 36 T HA -0.228 4.122 4.350 0.000 0.000 0.266 36 T C 2.108 176.803 174.700 -0.008 0.000 1.056 36 T CA 1.447 63.557 62.100 0.017 0.000 1.141 36 T CB -0.260 68.614 68.868 0.010 0.000 0.840 36 T HN 0.645 nan 8.240 nan 0.000 0.493 37 S N 0.908 116.606 115.700 -0.004 0.000 2.427 37 S HA 0.054 4.524 4.470 0.000 0.000 0.224 37 S C 1.187 175.759 174.600 -0.048 0.000 1.047 37 S CA -0.196 57.985 58.200 -0.033 0.000 0.953 37 S CB -0.076 63.112 63.200 -0.019 0.000 0.824 37 S HN 0.135 nan 8.310 nan 0.000 0.502 38 E N 1.683 121.898 120.200 0.024 0.000 2.415 38 E HA -0.021 4.329 4.350 0.000 0.000 0.262 38 E C 0.662 177.261 176.600 -0.002 0.000 1.038 38 E CA -0.183 56.273 56.400 0.094 0.000 0.921 38 E CB 0.413 30.248 29.700 0.225 0.000 0.950 38 E HN 0.200 nan 8.360 nan 0.000 0.438 39 G N 1.430 110.188 108.800 -0.069 0.000 2.645 39 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 39 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 39 G C -0.981 173.624 174.900 -0.493 0.000 1.322 39 G CA -0.526 44.254 45.100 -0.534 0.000 0.898 39 G HN 0.312 nan 8.290 nan 0.000 0.573 40 Y N -0.442 119.619 120.300 -0.399 0.000 2.598 40 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 40 Y C 0.751 176.586 175.900 -0.109 0.000 1.038 40 Y CA -0.885 57.110 58.100 -0.176 0.000 1.100 40 Y CB 1.401 39.793 38.460 -0.114 0.000 1.281 40 Y HN -0.001 nan 8.280 nan 0.000 0.488 41 A N 0.532 123.413 122.820 0.102 0.000 2.423 41 A HA 0.417 4.737 4.320 0.000 0.000 0.246 41 A C 0.156 177.786 177.584 0.078 0.000 1.278 41 A CA 0.327 52.423 52.037 0.100 0.000 0.903 41 A CB -0.048 18.980 19.000 0.048 0.000 0.997 41 A HN 0.353 nan 8.150 nan 0.000 0.510 42 S N -1.233 114.468 115.700 0.001 0.000 2.546 42 S HA 0.282 4.752 4.470 0.000 0.000 0.272 42 S C 0.539 174.896 174.600 -0.404 0.000 1.140 42 S CA -0.463 57.619 58.200 -0.197 0.000 0.920 42 S CB 1.219 64.370 63.200 -0.081 0.000 1.083 42 S HN 0.230 nan 8.310 nan 0.000 0.476 43 Q N 2.242 121.591 119.800 -0.752 0.000 2.197 43 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 43 Q C 1.409 177.213 176.000 -0.327 0.000 0.993 43 Q CA 1.995 57.398 55.803 -0.668 0.000 0.883 43 Q CB -0.407 28.035 28.738 -0.492 0.000 0.916 43 Q HN 0.875 nan 8.270 nan 0.000 0.418 44 H N 0.241 119.134 119.070 -0.294 0.000 2.284 44 H HA -0.052 4.504 4.556 0.000 0.000 0.304 44 H C 1.881 177.072 175.328 -0.229 0.000 1.069 44 H CA 1.365 57.276 56.048 -0.229 0.000 1.327 44 H CB 0.411 30.073 29.762 -0.167 0.000 1.387 44 H HN 0.316 nan 8.280 nan 0.000 0.498 45 E N 0.118 120.286 120.200 -0.053 0.000 2.095 45 E HA -0.283 4.067 4.350 0.000 0.000 0.212 45 E C 2.510 178.858 176.600 -0.419 0.000 1.044 45 E CA 1.662 58.008 56.400 -0.090 0.000 0.857 45 E CB -0.746 29.019 29.700 0.109 0.000 0.764 45 E HN 0.432 nan 8.360 nan 0.000 0.462 46 c N 2.154 120.505 118.600 -0.414 0.000 2.398 46 c HA -0.089 4.481 4.570 0.000 0.000 0.276 46 c C 2.021 175.831 174.090 -0.466 0.000 1.222 46 c CA 0.297 56.299 56.329 -0.546 0.000 1.746 46 c CB -0.871 41.544 42.510 -0.157 0.000 2.039 46 c HN -0.058 nan 8.230 nan 0.000 0.470 47 Q N 0.407 119.921 119.800 -0.477 0.000 2.170 47 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 47 Q C 1.749 177.430 176.000 -0.531 0.000 0.976 47 Q CA 0.872 56.265 55.803 -0.682 0.000 0.858 47 Q CB -0.196 28.107 28.738 -0.726 0.000 0.907 47 Q HN 0.561 nan 8.270 nan 0.000 0.433 48 Q N -1.316 118.212 119.800 -0.454 0.000 2.432 48 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 48 Q C 0.875 176.738 176.000 -0.229 0.000 0.945 48 Q CA 0.732 56.353 55.803 -0.304 0.000 0.924 48 Q CB 0.478 29.095 28.738 -0.202 0.000 1.016 48 Q HN 0.265 nan 8.270 nan 0.000 0.503 49 A N -1.797 120.816 122.820 -0.345 0.000 2.551 49 A HA 0.150 4.470 4.320 0.000 0.000 0.252 49 A C 1.090 178.592 177.584 -0.137 0.000 1.199 49 A CA -0.283 51.591 52.037 -0.271 0.000 0.972 49 A CB 0.221 18.927 19.000 -0.489 0.000 1.153 49 A HN 0.351 nan 8.150 nan 0.000 0.559 50 c N -0.894 117.685 118.600 -0.035 0.000 3.403 50 c HA 0.479 5.049 4.570 0.000 0.000 0.317 50 c C 0.255 174.537 174.090 0.320 0.000 1.346 50 c CA -1.063 55.360 56.329 0.158 0.000 1.743 50 c CB -0.901 41.735 42.510 0.210 0.000 2.308 50 c HN 0.157 nan 8.230 nan 0.000 0.675 51 F N 0.497 120.389 119.950 -0.097 0.000 2.594 51 F HA 0.286 4.813 4.527 0.000 0.000 0.335 51 F C 1.352 177.114 175.800 -0.062 0.000 1.058 51 F CA -1.563 56.395 58.000 -0.071 0.000 0.981 51 F CB 0.326 39.278 39.000 -0.080 0.000 1.289 51 F HN -0.413 nan 8.300 nan 0.000 0.490 52 V N -0.883 119.109 119.914 0.131 0.000 2.788 52 V HA 0.205 4.325 4.120 0.000 0.000 0.251 52 V C 1.288 177.414 176.094 0.053 0.000 1.068 52 V CA 0.285 62.621 62.300 0.060 0.000 1.090 52 V CB -1.292 30.544 31.823 0.022 0.000 0.710 52 V HN 1.194 nan 8.190 nan 0.000 0.467 53 G N 0.883 109.729 108.800 0.077 0.000 2.350 53 G HA2 -0.082 3.878 3.960 0.000 0.000 0.298 53 G HA3 -0.082 3.878 3.960 0.000 0.000 0.298 53 G C 0.338 175.248 174.900 0.017 0.000 1.037 53 G CA 0.104 45.224 45.100 0.034 0.000 1.074 53 G HN 1.325 nan 8.290 nan 0.000 0.511 54 G N 0.228 109.040 108.800 0.020 0.000 3.102 54 G HA2 0.637 4.597 3.960 0.000 0.000 0.345 54 G HA3 0.637 4.597 3.960 0.000 0.000 0.345 54 G C 0.336 175.239 174.900 0.006 0.000 1.200 54 G CA 0.333 45.438 45.100 0.007 0.000 1.163 54 G HN 0.814 nan 8.290 nan 0.000 0.465 55 E N 1.873 122.077 120.200 0.007 0.000 3.313 55 E HA 0.060 4.410 4.350 0.000 0.000 0.164 55 E C -1.210 175.398 176.600 0.014 0.000 0.947 55 E CA -0.363 56.042 56.400 0.008 0.000 1.390 55 E CB -0.207 29.500 29.700 0.011 0.000 1.058 55 E HN 0.355 nan 8.360 nan 0.000 0.436 56 D N 0.175 120.585 120.400 0.017 0.000 2.509 56 D HA 0.037 4.677 4.640 0.000 0.000 0.275 56 D C 0.333 176.671 176.300 0.063 0.000 1.189 56 D CA -0.554 53.471 54.000 0.042 0.000 1.098 56 D CB -0.126 40.702 40.800 0.046 0.000 1.177 56 D HN 0.266 nan 8.370 nan 0.000 0.599 57 H N 0.809 119.873 119.070 -0.011 0.000 4.160 57 H HA 0.065 4.621 4.556 0.000 0.000 0.191 57 H C -0.533 174.785 175.328 -0.017 0.000 1.546 57 H CA -0.096 55.944 56.048 -0.014 0.000 1.415 57 H CB -0.500 29.254 29.762 -0.014 0.000 1.703 57 H HN -0.033 nan 8.280 nan 0.000 0.771 58 S N 2.055 117.657 115.700 -0.163 0.000 3.456 58 S HA -0.061 4.409 4.470 0.000 0.000 0.229 58 S C 0.868 175.339 174.600 -0.214 0.000 1.416 58 S CA -0.121 57.962 58.200 -0.195 0.000 1.197 58 S CB -0.452 62.691 63.200 -0.094 0.000 1.201 58 S HN 0.595 nan 8.310 nan 0.000 0.479 59 S N 1.373 116.857 115.700 -0.361 0.000 3.605 59 S HA -0.009 4.461 4.470 0.000 0.000 0.200 59 S C 1.044 175.554 174.600 -0.150 0.000 0.975 59 S CA -0.291 57.783 58.200 -0.209 0.000 1.214 59 S CB -0.335 62.746 63.200 -0.200 0.000 1.557 59 S HN 0.549 nan 8.310 nan 0.000 0.516 60 E N 0.986 121.118 120.200 -0.114 0.000 2.153 60 E HA -0.148 4.202 4.350 0.000 0.000 0.194 60 E C 0.951 177.513 176.600 -0.063 0.000 0.988 60 E CA 0.530 56.877 56.400 -0.089 0.000 0.811 60 E CB -0.175 29.480 29.700 -0.076 0.000 0.746 60 E HN 0.781 nan 8.360 nan 0.000 0.466 61 M N 2.362 121.919 119.600 -0.072 0.000 3.302 61 M HA -0.133 4.348 4.480 0.000 0.000 0.334 61 M C -0.085 176.214 176.300 -0.002 0.000 1.807 61 M CA 0.692 55.946 55.300 -0.076 0.000 1.554 61 M CB -0.941 31.609 32.600 -0.083 0.000 1.804 61 M HN -0.006 nan 8.290 nan 0.000 0.483 62 H N 1.660 120.693 119.070 -0.061 0.000 2.790 62 H HA 0.094 4.650 4.556 0.000 0.000 0.358 62 H C 1.167 176.498 175.328 0.006 0.000 1.103 62 H CA 0.461 56.507 56.048 -0.003 0.000 1.426 62 H CB 1.000 30.796 29.762 0.057 0.000 1.424 62 H HN 0.883 nan 8.280 nan 0.000 0.599 63 S N 1.670 117.600 115.700 0.383 0.000 2.387 63 S HA -0.255 4.215 4.470 0.000 0.000 0.230 63 S C 2.187 176.873 174.600 0.143 0.000 1.035 63 S CA 1.373 59.702 58.200 0.214 0.000 1.014 63 S CB -0.361 62.955 63.200 0.193 0.000 0.836 63 S HN 0.603 nan 8.310 nan 0.000 0.466 64 S N 1.683 117.442 115.700 0.098 0.000 2.368 64 S HA -0.214 4.256 4.470 0.000 0.000 0.226 64 S C 2.179 176.806 174.600 0.046 0.000 1.044 64 S CA 1.560 59.720 58.200 -0.065 0.000 1.062 64 S CB -1.176 61.865 63.200 -0.265 0.000 0.931 64 S HN 0.771 nan 8.310 nan 0.000 0.440 65 c N 1.183 119.868 118.600 0.143 0.000 2.403 65 c HA -0.053 4.518 4.570 0.000 0.000 0.279 65 c C 2.081 176.239 174.090 0.114 0.000 1.269 65 c CA 0.436 56.829 56.329 0.107 0.000 1.774 65 c CB -1.626 40.738 42.510 -0.244 0.000 1.993 65 c HN 0.474 nan 8.230 nan 0.000 0.496 66 L N 0.850 122.116 121.223 0.071 0.000 2.645 66 L HA 0.217 4.557 4.340 0.000 0.000 0.235 66 L C 1.506 178.434 176.870 0.097 0.000 1.150 66 L CA 0.047 54.945 54.840 0.097 0.000 0.911 66 L CB -0.836 41.260 42.059 0.062 0.000 1.077 66 L HN 0.377 nan 8.230 nan 0.000 0.438 67 G N -1.403 107.453 108.800 0.093 0.000 2.528 67 G HA2 0.203 4.163 3.960 0.000 0.000 0.289 67 G HA3 0.203 4.163 3.960 0.000 0.000 0.289 67 G C -0.603 174.351 174.900 0.090 0.000 1.192 67 G CA -0.634 44.506 45.100 0.066 0.000 0.921 67 G HN -0.005 nan 8.290 nan 0.000 0.512 68 D N 1.431 121.869 120.400 0.064 0.000 2.455 68 D HA 0.174 4.814 4.640 0.000 0.000 0.241 68 D C -1.618 174.738 176.300 0.093 0.000 1.138 68 D CA -0.410 53.632 54.000 0.069 0.000 0.877 68 D CB 1.153 41.975 40.800 0.038 0.000 1.187 68 D HN 0.122 nan 8.370 nan 0.000 0.451 69 P HA 0.114 nan 4.420 nan 0.000 0.270 69 P C -2.509 174.797 177.300 0.009 0.000 1.223 69 P CA -1.064 62.166 63.100 0.216 0.000 0.785 69 P CB -0.166 31.724 31.700 0.316 0.000 0.923 70 P HA 0.016 nan 4.420 nan 0.000 0.268 70 P C -0.176 177.027 177.300 -0.162 0.000 1.208 70 P CA 0.463 63.447 63.100 -0.193 0.000 0.777 70 P CB 0.075 31.584 31.700 -0.319 0.000 0.875 71 T N -1.834 112.656 114.554 -0.107 0.000 2.895 71 T HA 0.321 4.671 4.350 0.000 0.000 0.283 71 T C 0.168 174.820 174.700 -0.080 0.000 1.014 71 T CA -0.809 61.244 62.100 -0.077 0.000 1.037 71 T CB 0.357 69.197 68.868 -0.047 0.000 1.006 71 T HN 0.193 nan 8.240 nan 0.000 0.468 72 S N 1.921 117.581 115.700 -0.067 0.000 2.457 72 S HA 0.308 4.778 4.470 0.000 0.000 0.294 72 S C 0.697 175.271 174.600 -0.044 0.000 1.201 72 S CA -0.891 57.274 58.200 -0.058 0.000 1.112 72 S CB -1.348 61.825 63.200 -0.045 0.000 1.018 72 S HN 0.992 nan 8.310 nan 0.000 0.511 73 c N 2.493 121.066 118.600 -0.045 0.000 2.562 73 c HA 0.865 5.435 4.570 0.000 0.000 0.332 73 c C 1.827 175.900 174.090 -0.029 0.000 1.201 73 c CA -0.360 55.948 56.329 -0.035 0.000 1.803 73 c CB 0.464 42.954 42.510 -0.034 0.000 2.328 73 c HN 0.859 nan 8.230 nan 0.000 0.500 74 A N 1.915 124.721 122.820 -0.023 0.000 1.882 74 A HA -0.195 4.125 4.320 0.000 0.000 0.220 74 A C 1.469 179.042 177.584 -0.019 0.000 1.253 74 A CA 2.405 54.431 52.037 -0.019 0.000 0.664 74 A CB -0.737 18.254 19.000 -0.016 0.000 0.838 74 A HN 1.008 nan 8.150 nan 0.000 0.460 75 E N 0.670 120.859 120.200 -0.020 0.000 2.462 75 E HA 0.368 4.718 4.350 0.000 0.000 0.255 75 E C 0.371 176.957 176.600 -0.024 0.000 1.311 75 E CA 0.219 56.608 56.400 -0.019 0.000 1.629 75 E CB -0.803 28.887 29.700 -0.016 0.000 1.510 75 E HN 0.430 nan 8.360 nan 0.000 0.438 76 G N 1.062 109.845 108.800 -0.028 0.000 2.476 76 G HA2 0.362 4.322 3.960 0.000 0.000 0.269 76 G HA3 0.362 4.322 3.960 0.000 0.000 0.269 76 G C 0.258 175.139 174.900 -0.032 0.000 1.195 76 G CA 0.013 45.092 45.100 -0.036 0.000 0.843 76 G HN 0.265 nan 8.290 nan 0.000 0.545 77 T N -1.431 113.103 114.554 -0.035 0.000 2.762 77 T HA 0.451 4.801 4.350 0.000 0.000 0.272 77 T C -0.652 174.030 174.700 -0.031 0.000 0.982 77 T CA -0.894 61.190 62.100 -0.026 0.000 1.013 77 T CB 1.689 70.545 68.868 -0.019 0.000 1.309 77 T HN 0.298 nan 8.240 nan 0.000 0.572 78 D N 1.024 121.414 120.400 -0.017 0.000 2.343 78 D HA 0.362 5.002 4.640 0.000 0.000 0.255 78 D C -0.472 175.823 176.300 -0.008 0.000 1.187 78 D CA 0.258 54.252 54.000 -0.010 0.000 0.875 78 D CB 0.664 41.470 40.800 0.009 0.000 1.136 78 D HN 0.424 nan 8.370 nan 0.000 0.469 79 I N 1.913 122.468 120.570 -0.025 0.000 2.447 79 I HA 0.064 4.234 4.170 0.000 0.000 0.287 79 I C 0.036 176.192 176.117 0.065 0.000 1.023 79 I CA -0.574 60.717 61.300 -0.015 0.000 1.083 79 I CB 1.962 39.909 38.000 -0.088 0.000 1.245 79 I HN 0.061 nan 8.210 nan 0.000 0.434 80 T N 6.089 120.734 114.554 0.152 0.000 2.794 80 T HA 0.422 4.772 4.350 0.000 0.000 0.296 80 T C -0.694 174.255 174.700 0.416 0.000 0.949 80 T CA -0.160 62.109 62.100 0.282 0.000 1.101 80 T CB 0.181 69.186 68.868 0.230 0.000 0.905 80 T HN 0.432 nan 8.240 nan 0.000 0.516 81 Y N 0.669 121.063 120.300 0.156 0.000 2.625 81 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 81 Y C -1.470 174.573 175.900 0.238 0.000 1.123 81 Y CA -3.144 55.073 58.100 0.196 0.000 1.046 81 Y CB 0.728 39.236 38.460 0.081 0.000 1.299 81 Y HN 0.608 nan 8.280 nan 0.000 0.464 82 Y N 2.576 122.912 120.300 0.061 0.000 2.350 82 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 82 Y C -0.089 175.670 175.900 -0.236 0.000 1.006 82 Y CA -0.526 57.528 58.100 -0.078 0.000 1.166 82 Y CB 0.760 39.278 38.460 0.096 0.000 1.168 82 Y HN 0.787 nan 8.280 nan 0.000 0.502 83 D N 4.504 124.291 120.400 -1.022 0.000 2.402 83 D HA -0.022 4.618 4.640 0.000 0.000 0.235 83 D C 0.997 176.795 176.300 -0.836 0.000 1.226 83 D CA 0.412 53.940 54.000 -0.788 0.000 0.918 83 D CB 1.253 41.678 40.800 -0.626 0.000 1.043 83 D HN 0.800 nan 8.370 nan 0.000 0.506 84 S N 3.319 118.798 115.700 -0.369 0.000 2.440 84 S HA -0.216 4.255 4.470 0.000 0.000 0.240 84 S C 0.829 175.391 174.600 -0.064 0.000 1.014 84 S CA 1.838 60.021 58.200 -0.029 0.000 0.980 84 S CB 0.142 63.408 63.200 0.111 0.000 0.775 84 S HN 0.542 nan 8.310 nan 0.000 0.499 85 D N 0.223 120.543 120.400 -0.132 0.000 2.232 85 D HA 0.070 4.710 4.640 0.000 0.000 0.220 85 D C 1.960 178.196 176.300 -0.106 0.000 0.982 85 D CA 1.059 55.011 54.000 -0.080 0.000 0.892 85 D CB -0.330 40.434 40.800 -0.061 0.000 1.040 85 D HN 0.315 nan 8.370 nan 0.000 0.463 86 S N 0.495 116.094 115.700 -0.168 0.000 2.603 86 S HA -0.029 4.441 4.470 0.000 0.000 0.229 86 S C 0.190 174.690 174.600 -0.167 0.000 0.972 86 S CA 0.221 58.330 58.200 -0.151 0.000 0.935 86 S CB -0.158 62.947 63.200 -0.158 0.000 0.769 86 S HN 0.085 nan 8.310 nan 0.000 0.536 87 K N 1.361 121.619 120.400 -0.236 0.000 3.077 87 K HA -0.128 4.192 4.320 0.000 0.000 0.264 87 K C -0.329 176.198 176.600 -0.121 0.000 1.008 87 K CA 0.859 57.078 56.287 -0.112 0.000 0.740 87 K CB -3.004 29.524 32.500 0.048 0.000 1.273 87 K HN 0.567 nan 8.250 nan 0.000 0.477 88 T N -1.448 112.890 114.554 -0.361 0.000 2.841 88 T HA 0.502 4.852 4.350 0.000 0.000 0.296 88 T C -0.208 174.302 174.700 -0.317 0.000 1.166 88 T CA -0.648 61.320 62.100 -0.219 0.000 1.007 88 T CB 2.127 70.890 68.868 -0.176 0.000 1.253 88 T HN 0.217 nan 8.240 nan 0.000 0.511 89 c N 2.553 121.065 118.600 -0.146 0.000 2.341 89 c HA 0.787 5.357 4.570 0.000 0.000 0.338 89 c C 0.243 174.258 174.090 -0.125 0.000 1.257 89 c CA -0.809 55.447 56.329 -0.122 0.000 1.883 89 c CB 0.051 42.563 42.510 0.003 0.000 2.334 89 c HN 0.718 nan 8.230 nan 0.000 0.524 90 K N 1.538 121.837 120.400 -0.167 0.000 2.263 90 K HA 0.809 5.129 4.320 0.000 0.000 0.249 90 K C -1.221 175.562 176.600 0.304 0.000 1.076 90 K CA -0.551 55.755 56.287 0.031 0.000 0.884 90 K CB 1.379 33.892 32.500 0.022 0.000 1.394 90 K HN 0.500 nan 8.250 nan 0.000 0.476 91 V N -0.803 119.283 119.914 0.286 0.000 2.525 91 V HA 0.496 4.616 4.120 0.000 0.000 0.299 91 V C -0.846 175.325 176.094 0.129 0.000 1.034 91 V CA -1.056 61.374 62.300 0.217 0.000 0.863 91 V CB 1.374 33.267 31.823 0.116 0.000 0.999 91 V HN 0.543 nan 8.190 nan 0.000 0.423 92 L N 4.626 125.840 121.223 -0.015 0.000 2.282 92 L HA 0.909 5.249 4.340 0.000 0.000 0.288 92 L C 0.582 177.403 176.870 -0.082 0.000 1.033 92 L CA -0.026 54.746 54.840 -0.113 0.000 0.807 92 L CB 1.265 43.103 42.059 -0.368 0.000 1.209 92 L HN 1.039 nan 8.230 nan 0.000 0.423 93 A N 4.488 127.281 122.820 -0.046 0.000 2.293 93 A HA 0.711 5.031 4.320 0.000 0.000 0.302 93 A C 0.710 178.267 177.584 -0.046 0.000 1.119 93 A CA -0.060 51.957 52.037 -0.035 0.000 0.823 93 A CB 0.503 19.493 19.000 -0.016 0.000 1.097 93 A HN 1.964 nan 8.150 nan 0.000 0.491 94 A N 1.300 124.097 122.820 -0.039 0.000 2.578 94 A HA 0.070 4.391 4.320 0.000 0.000 0.298 94 A C 0.407 177.958 177.584 -0.056 0.000 1.472 94 A CA 0.909 52.923 52.037 -0.039 0.000 0.734 94 A CB -2.372 16.610 19.000 -0.030 0.000 1.091 94 A HN 1.820 nan 8.150 nan 0.000 0.426 95 S N -1.440 114.219 115.700 -0.068 0.000 2.595 95 S HA 0.830 5.300 4.470 0.000 0.000 0.281 95 S C -0.256 174.297 174.600 -0.079 0.000 1.117 95 S CA -0.268 57.877 58.200 -0.092 0.000 0.873 95 S CB 2.120 65.230 63.200 -0.150 0.000 1.108 95 S HN 1.180 nan 8.310 nan 0.000 0.477 96 c N 2.706 121.257 118.600 -0.081 0.000 2.609 96 c HA 0.620 5.190 4.570 0.000 0.000 0.313 96 c C -2.685 171.362 174.090 -0.073 0.000 1.175 96 c CA -1.723 54.567 56.329 -0.065 0.000 1.434 96 c CB 1.387 43.868 42.510 -0.049 0.000 2.005 96 c HN 0.671 nan 8.230 nan 0.000 0.471 97 P HA 0.067 nan 4.420 nan 0.000 0.262 97 P C 0.515 177.783 177.300 -0.053 0.000 1.199 97 P CA 0.652 63.712 63.100 -0.067 0.000 0.763 97 P CB 0.789 32.449 31.700 -0.067 0.000 0.790 98 S N 2.145 117.817 115.700 -0.048 0.000 2.548 98 S HA 0.353 4.823 4.470 0.000 0.000 0.215 98 S C 1.104 175.687 174.600 -0.028 0.000 0.976 98 S CA 0.450 58.631 58.200 -0.032 0.000 0.908 98 S CB 0.030 63.218 63.200 -0.020 0.000 0.781 98 S HN 0.674 nan 8.310 nan 0.000 0.519 99 G N 1.027 109.802 108.800 -0.042 0.000 2.725 99 G HA2 0.306 4.266 3.960 0.000 0.000 0.098 99 G HA3 0.306 4.266 3.960 0.000 0.000 0.098 99 G C -0.984 173.867 174.900 -0.081 0.000 1.188 99 G CA -0.403 44.669 45.100 -0.046 0.000 1.237 99 G HN 0.040 nan 8.290 nan 0.000 0.596 100 E N 0.890 121.028 120.200 -0.104 0.000 2.538 100 E HA 0.116 4.466 4.350 0.000 0.000 0.207 100 E C 0.518 176.932 176.600 -0.309 0.000 1.002 100 E CA -0.355 55.934 56.400 -0.186 0.000 0.952 100 E CB 0.534 30.134 29.700 -0.168 0.000 1.031 100 E HN 0.315 nan 8.360 nan 0.000 0.476 101 N N 1.975 120.554 118.700 -0.201 0.000 3.210 101 N HA -0.010 4.731 4.740 0.000 0.000 0.314 101 N C -1.129 174.236 175.510 -0.242 0.000 1.291 101 N CA 0.330 53.266 53.050 -0.191 0.000 1.202 101 N CB -0.251 38.265 38.487 0.048 0.000 1.475 101 N HN -0.191 nan 8.380 nan 0.000 0.554 102 T N 0.922 115.158 114.554 -0.529 0.000 3.050 102 T HA 0.390 4.740 4.350 0.000 0.000 0.310 102 T C -0.543 173.855 174.700 -0.503 0.000 0.978 102 T CA -0.518 61.380 62.100 -0.337 0.000 1.013 102 T CB 0.130 68.876 68.868 -0.203 0.000 1.000 102 T HN -0.015 nan 8.240 nan 0.000 0.447 103 F N 0.913 120.894 119.950 0.051 0.000 2.523 103 F HA 0.495 5.022 4.527 0.000 0.000 0.329 103 F C 1.664 177.483 175.800 0.032 0.000 1.061 103 F CA -1.404 56.614 58.000 0.029 0.000 0.967 103 F CB 1.394 40.414 39.000 0.034 0.000 1.218 103 F HN 0.540 nan 8.300 nan 0.000 0.480 104 E N 0.059 120.386 120.200 0.213 0.000 2.482 104 E HA 0.088 4.438 4.350 0.000 0.000 0.196 104 E C -0.422 176.243 176.600 0.109 0.000 1.047 104 E CA 0.498 56.970 56.400 0.120 0.000 0.869 104 E CB 0.364 30.113 29.700 0.082 0.000 0.836 104 E HN 0.575 nan 8.360 nan 0.000 0.520 105 S N -1.513 114.266 115.700 0.132 0.000 2.636 105 S HA 0.090 4.560 4.470 0.000 0.000 0.266 105 S C -0.248 174.399 174.600 0.078 0.000 1.147 105 S CA -0.801 57.452 58.200 0.089 0.000 0.815 105 S CB 1.346 64.579 63.200 0.055 0.000 1.119 105 S HN 0.001 nan 8.310 nan 0.000 0.470 106 E N 0.808 121.039 120.200 0.052 0.000 2.031 106 E HA -0.088 4.262 4.350 0.000 0.000 0.193 106 E C 1.865 178.461 176.600 -0.006 0.000 0.994 106 E CA 1.616 58.035 56.400 0.031 0.000 0.800 106 E CB -0.303 29.410 29.700 0.023 0.000 0.752 106 E HN 0.356 nan 8.360 nan 0.000 0.447 107 V N 0.702 120.611 119.914 -0.009 0.000 2.220 107 V HA -0.333 3.787 4.120 0.000 0.000 0.246 107 V C 2.343 178.398 176.094 -0.064 0.000 1.049 107 V CA 2.338 64.621 62.300 -0.029 0.000 1.003 107 V CB -0.585 31.228 31.823 -0.016 0.000 0.634 107 V HN 0.412 nan 8.190 nan 0.000 0.444 108 E N -0.760 119.410 120.200 -0.051 0.000 2.095 108 E HA -0.393 3.957 4.350 0.000 0.000 0.212 108 E C 2.305 178.746 176.600 -0.265 0.000 1.044 108 E CA 2.624 58.971 56.400 -0.088 0.000 0.857 108 E CB -0.527 29.170 29.700 -0.004 0.000 0.764 108 E HN 0.685 nan 8.360 nan 0.000 0.462 109 c N 0.729 119.133 118.600 -0.326 0.000 2.413 109 c HA -0.179 4.391 4.570 0.000 0.000 0.277 109 c C 2.735 176.577 174.090 -0.414 0.000 1.228 109 c CA 1.803 57.719 56.329 -0.689 0.000 1.731 109 c CB -1.199 41.173 42.510 -0.230 0.000 2.042 109 c HN 0.583 nan 8.230 nan 0.000 0.468 110 Q N 0.141 119.832 119.800 -0.182 0.000 2.096 110 Q HA -0.226 4.114 4.340 0.000 0.000 0.208 110 Q C 2.393 178.322 176.000 -0.118 0.000 0.993 110 Q CA 2.659 58.403 55.803 -0.098 0.000 0.862 110 Q CB -0.447 28.259 28.738 -0.054 0.000 0.915 110 Q HN 0.822 nan 8.270 nan 0.000 0.416 111 V N -1.300 118.533 119.914 -0.135 0.000 2.407 111 V HA -0.040 4.080 4.120 0.000 0.000 0.245 111 V C 2.065 178.074 176.094 -0.142 0.000 1.041 111 V CA 1.650 63.884 62.300 -0.111 0.000 1.040 111 V CB -0.796 30.978 31.823 -0.081 0.000 0.671 111 V HN 0.310 nan 8.190 nan 0.000 0.455 112 A N -0.492 122.189 122.820 -0.232 0.000 1.978 112 A HA -0.207 4.113 4.320 0.000 0.000 0.220 112 A C 2.092 179.560 177.584 -0.193 0.000 1.170 112 A CA 2.351 54.250 52.037 -0.230 0.000 0.636 112 A CB -1.166 17.544 19.000 -0.483 0.000 0.810 112 A HN 0.779 nan 8.150 nan 0.000 0.448 113 c N -1.936 116.508 118.600 -0.259 0.000 3.038 113 c HA 0.533 5.103 4.570 0.000 0.000 0.279 113 c C 1.886 175.871 174.090 -0.174 0.000 1.276 113 c CA -0.246 55.924 56.329 -0.265 0.000 1.697 113 c CB -0.666 41.589 42.510 -0.426 0.000 2.032 113 c HN 1.096 nan 8.230 nan 0.000 0.636 114 G N 1.401 110.134 108.800 -0.112 0.000 2.168 114 G HA2 -0.118 3.843 3.960 0.000 0.000 0.263 114 G HA3 -0.118 3.843 3.960 0.000 0.000 0.263 114 G C 0.230 175.118 174.900 -0.019 0.000 0.977 114 G CA 0.387 45.450 45.100 -0.062 0.000 0.659 114 G HN 0.998 nan 8.290 nan 0.000 0.533 115 A N 1.210 124.036 122.820 0.010 0.000 2.462 115 A HA 0.602 4.922 4.320 0.000 0.000 0.243 115 A C -0.908 176.684 177.584 0.014 0.000 1.076 115 A CA -0.448 51.625 52.037 0.060 0.000 0.773 115 A CB 0.221 19.297 19.000 0.126 0.000 1.010 115 A HN 0.359 nan 8.150 nan 0.000 0.493 116 P HA 0.033 nan 4.420 nan 0.000 0.258 116 P C -0.256 177.040 177.300 -0.007 0.000 1.172 116 P CA 0.349 63.449 63.100 -0.000 0.000 0.762 116 P CB -0.094 31.608 31.700 0.002 0.000 0.764 117 I N 1.044 121.606 120.570 -0.013 0.000 2.581 117 I HA 0.445 4.615 4.170 0.000 0.000 0.288 117 I C 0.311 176.422 176.117 -0.011 0.000 1.047 117 I CA 0.006 61.297 61.300 -0.016 0.000 1.374 117 I CB 0.628 38.615 38.000 -0.021 0.000 1.423 117 I HN 0.176 nan 8.210 nan 0.000 0.549 118 E N 2.996 123.190 120.200 -0.010 0.000 2.524 118 E HA 0.886 5.236 4.350 0.000 0.000 0.219 118 E C -0.553 176.044 176.600 -0.005 0.000 0.776 118 E CA -0.547 55.849 56.400 -0.007 0.000 0.944 118 E CB 1.475 31.171 29.700 -0.007 0.000 1.719 118 E HN 0.935 nan 8.360 nan 0.000 0.384 119 G N 0.000 108.798 108.800 -0.003 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 45.099 45.100 -0.002 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925