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 3o4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGCYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 2 L N 1.216 122.607 121.223 0.281 0.000 2.010 2 L HA -0.178 4.163 4.340 0.001 0.000 0.219 2 L C 2.487 179.457 176.870 0.168 0.000 1.077 2 L CA 3.659 58.642 54.840 0.238 0.000 0.773 2 L CB -0.655 41.392 42.059 -0.020 0.000 0.892 2 L HN 1.005 nan 8.230 nan 0.000 0.436 3 W N -0.583 120.773 121.300 0.093 0.000 2.392 3 W HA -0.190 4.471 4.660 0.001 0.000 0.279 3 W C 1.788 178.362 176.519 0.092 0.000 1.225 3 W CA 0.988 58.375 57.345 0.070 0.000 1.233 3 W CB -1.241 28.248 29.460 0.049 0.000 1.122 3 W HN 0.384 nan 8.180 nan 0.000 0.561 4 Q N -0.336 119.013 119.800 -0.752 0.000 2.245 4 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 4 Q C 2.166 178.031 176.000 -0.226 0.000 0.955 4 Q CA 1.283 56.629 55.803 -0.762 0.000 0.870 4 Q CB -0.599 27.447 28.738 -1.155 0.000 0.945 4 Q HN 0.155 nan 8.270 nan 0.000 0.461 5 F N 2.052 121.884 119.950 -0.197 0.000 2.113 5 F HA -0.095 4.433 4.527 0.001 0.000 0.297 5 F C 1.939 177.691 175.800 -0.078 0.000 1.103 5 F CA 1.358 59.301 58.000 -0.095 0.000 1.248 5 F CB -0.144 38.895 39.000 0.064 0.000 0.999 5 F HN -0.138 nan 8.300 nan 0.000 0.475 6 R N -0.524 119.931 120.500 -0.074 0.000 2.105 6 R HA -0.176 4.165 4.340 0.001 0.000 0.239 6 R C 2.585 178.870 176.300 -0.026 0.000 1.135 6 R CA 1.603 57.635 56.100 -0.114 0.000 0.967 6 R CB -0.806 29.522 30.300 0.045 0.000 0.861 6 R HN 0.357 nan 8.270 nan 0.000 0.442 7 S N 0.287 116.018 115.700 0.050 0.000 2.395 7 S HA -0.054 4.417 4.470 0.001 0.000 0.225 7 S C 1.985 176.641 174.600 0.093 0.000 1.027 7 S CA 0.630 58.907 58.200 0.128 0.000 0.965 7 S CB 0.067 63.423 63.200 0.261 0.000 0.812 7 S HN 0.189 nan 8.310 nan 0.000 0.482 8 M N 0.612 120.202 119.600 -0.017 0.000 2.159 8 M HA -0.026 4.455 4.480 0.001 0.000 0.263 8 M C 1.987 178.258 176.300 -0.049 0.000 1.063 8 M CA 1.451 56.728 55.300 -0.038 0.000 1.110 8 M CB -0.512 32.013 32.600 -0.126 0.000 1.374 8 M HN 0.389 nan 8.290 nan 0.000 0.411 9 I N -0.091 120.397 120.570 -0.135 0.000 2.286 9 I HA -0.294 3.876 4.170 0.001 0.000 0.248 9 I C 2.384 178.483 176.117 -0.030 0.000 1.115 9 I CA 1.179 62.381 61.300 -0.164 0.000 1.392 9 I CB -0.353 37.480 38.000 -0.278 0.000 1.065 9 I HN 0.189 nan 8.210 nan 0.000 0.418 10 K N 0.345 120.755 120.400 0.016 0.000 2.288 10 K HA -0.138 4.183 4.320 0.001 0.000 0.201 10 K C 2.137 178.775 176.600 0.063 0.000 1.048 10 K CA 0.979 57.304 56.287 0.063 0.000 0.956 10 K CB -0.412 32.140 32.500 0.086 0.000 0.746 10 K HN 0.413 nan 8.250 nan 0.000 0.461 11 c N -0.455 118.185 118.600 0.066 0.000 2.489 11 c HA 0.189 4.759 4.570 0.001 0.000 0.279 11 c C 2.594 176.711 174.090 0.046 0.000 1.266 11 c CA 1.097 57.471 56.329 0.076 0.000 1.707 11 c CB -1.004 41.580 42.510 0.123 0.000 2.059 11 c HN 0.550 nan 8.230 nan 0.000 0.481 12 A N 0.017 122.850 122.820 0.022 0.000 1.968 12 A HA 0.280 4.601 4.320 0.001 0.000 0.217 12 A C 0.941 178.540 177.584 0.025 0.000 1.169 12 A CA 1.063 53.106 52.037 0.010 0.000 0.638 12 A CB -0.394 18.592 19.000 -0.024 0.000 0.812 12 A HN 0.681 nan 8.150 nan 0.000 0.446 13 I N -0.739 119.852 120.570 0.036 0.000 2.537 13 I HA 0.248 4.419 4.170 0.001 0.000 0.276 13 I C -2.291 173.862 176.117 0.059 0.000 1.063 13 I CA -1.741 59.594 61.300 0.059 0.000 1.144 13 I CB 2.045 40.106 38.000 0.103 0.000 1.252 13 I HN -0.056 nan 8.210 nan 0.000 0.480 14 P HA -0.098 nan 4.420 nan 0.000 0.217 14 P C 1.165 178.487 177.300 0.037 0.000 1.150 14 P CA 0.855 63.979 63.100 0.041 0.000 0.832 14 P CB 0.276 31.995 31.700 0.031 0.000 0.787 15 G N -0.332 108.485 108.800 0.028 0.000 3.860 15 G HA2 0.348 4.309 3.960 0.001 0.000 0.269 15 G HA3 0.348 4.309 3.960 0.001 0.000 0.269 15 G C -0.369 174.541 174.900 0.015 0.000 1.112 15 G CA -0.036 45.073 45.100 0.016 0.000 1.674 15 G HN 0.280 nan 8.290 nan 0.000 0.628 16 S N -0.807 114.923 115.700 0.050 0.000 2.541 16 S HA 0.435 4.906 4.470 0.001 0.000 0.280 16 S C -0.963 173.719 174.600 0.136 0.000 1.112 16 S CA -0.937 57.306 58.200 0.073 0.000 0.925 16 S CB 1.654 64.949 63.200 0.158 0.000 1.067 16 S HN 0.440 nan 8.310 nan 0.000 0.479 17 H N 3.485 122.543 119.070 -0.019 0.000 2.746 17 H HA 0.327 4.884 4.556 0.001 0.000 0.269 17 H C -2.186 173.162 175.328 0.033 0.000 1.248 17 H CA -2.498 53.551 56.048 0.002 0.000 1.258 17 H CB 0.876 30.625 29.762 -0.023 0.000 1.441 17 H HN 0.405 nan 8.280 nan 0.000 0.508 18 P HA -0.270 nan 4.420 nan 0.000 0.216 18 P C 1.698 178.983 177.300 -0.025 0.000 1.167 18 P CA 0.940 64.151 63.100 0.185 0.000 0.914 18 P CB 0.234 31.997 31.700 0.104 0.000 0.793 19 L N -1.647 119.448 121.223 -0.214 0.000 2.046 19 L HA -0.152 4.189 4.340 0.001 0.000 0.208 19 L C 2.416 179.053 176.870 -0.389 0.000 1.077 19 L CA 1.901 56.590 54.840 -0.251 0.000 0.747 19 L CB -0.945 41.034 42.059 -0.134 0.000 0.896 19 L HN -0.101 nan 8.230 nan 0.000 0.432 20 M N -1.028 118.067 119.600 -0.841 0.000 2.117 20 M HA -0.202 4.279 4.480 0.001 0.000 0.262 20 M C 1.494 177.618 176.300 -0.294 0.000 1.065 20 M CA 2.202 57.217 55.300 -0.476 0.000 1.114 20 M CB -0.311 32.062 32.600 -0.379 0.000 1.361 20 M HN 0.333 nan 8.290 nan 0.000 0.408 21 D N -0.495 119.673 120.400 -0.385 0.000 2.162 21 D HA -0.012 4.629 4.640 0.001 0.000 0.205 21 D C 1.003 176.911 176.300 -0.654 0.000 0.964 21 D CA 1.325 54.951 54.000 -0.624 0.000 0.847 21 D CB -0.010 40.165 40.800 -1.042 0.000 0.988 21 D HN 0.418 nan 8.370 nan 0.000 0.480 22 F N -0.007 119.888 119.950 -0.091 0.000 2.683 22 F HA 0.220 4.748 4.527 0.001 0.000 0.306 22 F C 0.587 176.355 175.800 -0.053 0.000 1.102 22 F CA -0.604 57.305 58.000 -0.152 0.000 1.244 22 F CB 0.253 39.050 39.000 -0.339 0.000 1.029 22 F HN -0.246 nan 8.300 nan 0.000 0.545 23 N N 0.939 119.695 118.700 0.093 0.000 2.372 23 N HA 0.143 4.884 4.740 0.001 0.000 0.291 23 N C -0.568 174.992 175.510 0.084 0.000 1.024 23 N CA -0.024 53.079 53.050 0.088 0.000 0.873 23 N CB 0.711 39.218 38.487 0.034 0.000 1.206 23 N HN 0.033 nan 8.380 nan 0.000 0.486 24 N N 1.672 120.430 118.700 0.097 0.000 2.714 24 N HA -0.266 4.474 4.740 0.001 0.000 0.253 24 N C -1.829 173.738 175.510 0.096 0.000 1.024 24 N CA 0.774 53.869 53.050 0.074 0.000 0.726 24 N CB -1.675 36.834 38.487 0.037 0.000 0.908 24 N HN 0.512 nan 8.380 nan 0.000 0.542 25 Y N 0.155 120.457 120.300 0.004 0.000 2.364 25 Y HA 0.595 5.146 4.550 0.002 0.000 0.340 25 Y C 1.050 176.950 175.900 -0.001 0.000 0.975 25 Y CA 0.674 58.760 58.100 -0.024 0.000 1.089 25 Y CB 0.938 39.364 38.460 -0.057 0.000 1.192 25 Y HN 0.452 nan 8.280 nan 0.000 0.454 26 G N 2.814 111.375 108.800 -0.399 0.000 2.598 26 G HA2 -0.301 3.660 3.960 0.001 0.000 0.244 26 G HA3 -0.301 3.660 3.960 0.001 0.000 0.244 26 G C 0.802 175.663 174.900 -0.065 0.000 1.302 26 G CA -0.285 44.663 45.100 -0.252 0.000 0.903 26 G HN 0.910 nan 8.290 nan 0.000 0.575 27 C N -1.349 117.954 119.300 0.005 0.000 2.435 27 C HA 0.203 4.664 4.460 0.001 0.000 0.279 27 C C 2.235 177.188 174.990 -0.061 0.000 1.321 27 C CA 1.818 60.820 59.018 -0.026 0.000 1.752 27 C CB -1.253 26.500 27.740 0.022 0.000 1.959 27 C HN 0.497 nan 8.230 nan 0.000 0.500 28 Y N -1.086 119.254 120.300 0.067 0.000 2.576 28 Y HA 0.180 4.731 4.550 0.002 0.000 0.282 28 Y C 1.805 177.780 175.900 0.124 0.000 1.139 28 Y CA -0.051 58.106 58.100 0.095 0.000 1.265 28 Y CB -0.427 38.098 38.460 0.108 0.000 1.376 28 Y HN 0.042 nan 8.280 nan 0.000 0.511 29 c N 2.750 121.545 118.600 0.325 0.000 2.583 29 c HA 0.427 4.998 4.570 0.001 0.000 0.399 29 c C 1.261 175.471 174.090 0.199 0.000 1.437 29 c CA 0.835 57.323 56.329 0.266 0.000 1.423 29 c CB -1.990 40.669 42.510 0.248 0.000 2.366 29 c HN 0.830 nan 8.230 nan 0.000 0.624 30 G N 2.421 111.333 108.800 0.186 0.000 2.104 30 G HA2 0.278 4.239 3.960 0.001 0.000 0.055 30 G HA3 0.278 4.239 3.960 0.001 0.000 0.055 30 G C -1.340 173.636 174.900 0.127 0.000 0.815 30 G CA -0.241 44.936 45.100 0.128 0.000 1.125 30 G HN 0.634 nan 8.290 nan 0.000 0.379 31 L N 1.389 122.670 121.223 0.095 0.000 2.354 31 L HA 0.743 5.084 4.340 0.001 0.000 0.269 31 L C 1.212 178.127 176.870 0.076 0.000 1.005 31 L CA 1.470 56.371 54.840 0.103 0.000 0.819 31 L CB 1.364 43.473 42.059 0.084 0.000 1.311 31 L HN 2.482 nan 8.230 nan 0.000 0.423 32 G N 2.858 111.713 108.800 0.093 0.000 2.614 32 G HA2 0.214 4.175 3.960 0.001 0.000 0.303 32 G HA3 0.214 4.175 3.960 0.001 0.000 0.303 32 G C 0.223 175.118 174.900 -0.008 0.000 1.270 32 G CA 0.164 45.295 45.100 0.052 0.000 0.988 32 G HN 2.014 nan 8.290 nan 0.000 0.551 33 G N -2.472 106.237 108.800 -0.152 0.000 2.325 33 G HA2 0.747 4.708 3.960 0.001 0.000 0.297 33 G HA3 0.747 4.708 3.960 0.001 0.000 0.297 33 G C -0.612 174.023 174.900 -0.441 0.000 1.448 33 G CA 0.919 45.725 45.100 -0.490 0.000 0.838 33 G HN 2.688 nan 8.290 nan 0.000 0.579 34 S N -1.149 114.228 115.700 -0.537 0.000 2.588 34 S HA 0.978 5.449 4.470 0.001 0.000 0.269 34 S C 0.619 175.094 174.600 -0.208 0.000 1.157 34 S CA 0.492 58.529 58.200 -0.271 0.000 0.824 34 S CB 1.317 64.428 63.200 -0.148 0.000 1.126 34 S HN 2.975 nan 8.310 nan 0.000 0.464 35 G N 0.844 109.603 108.800 -0.069 0.000 2.601 35 G HA2 -0.051 3.910 3.960 0.001 0.000 0.252 35 G HA3 -0.051 3.910 3.960 0.001 0.000 0.252 35 G C -0.246 174.704 174.900 0.083 0.000 1.294 35 G CA -0.099 45.001 45.100 -0.000 0.000 0.912 35 G HN 1.508 nan 8.290 nan 0.000 0.574 36 T N 4.207 118.819 114.554 0.095 0.000 2.875 36 T HA 0.635 4.986 4.350 0.001 0.000 0.284 36 T C -1.843 172.957 174.700 0.167 0.000 0.995 36 T CA -0.283 61.900 62.100 0.139 0.000 1.060 36 T CB 1.848 70.760 68.868 0.075 0.000 0.967 36 T HN 0.653 nan 8.240 nan 0.000 0.476 37 P HA 0.052 nan 4.420 nan 0.000 0.269 37 P C 1.135 178.460 177.300 0.042 0.000 1.215 37 P CA -0.256 62.953 63.100 0.182 0.000 0.780 37 P CB 0.615 32.376 31.700 0.102 0.000 0.898 38 V N -1.538 118.350 119.914 -0.044 0.000 2.788 38 V HA 0.020 4.141 4.120 0.001 0.000 0.251 38 V C 0.565 176.571 176.094 -0.146 0.000 1.068 38 V CA 1.427 63.600 62.300 -0.210 0.000 1.090 38 V CB -1.239 30.232 31.823 -0.586 0.000 0.710 38 V HN 0.642 nan 8.190 nan 0.000 0.467 39 D N -2.275 118.109 120.400 -0.026 0.000 2.768 39 D HA 0.205 4.846 4.640 0.001 0.000 0.327 39 D C 0.634 176.982 176.300 0.080 0.000 1.302 39 D CA -0.372 53.669 54.000 0.067 0.000 0.897 39 D CB 0.585 41.492 40.800 0.178 0.000 1.420 39 D HN -0.011 nan 8.370 nan 0.000 0.494 40 E N -0.799 119.449 120.200 0.080 0.000 2.070 40 E HA -0.168 4.183 4.350 0.001 0.000 0.197 40 E C 1.816 178.461 176.600 0.074 0.000 1.004 40 E CA 0.987 57.427 56.400 0.066 0.000 0.805 40 E CB -0.144 29.593 29.700 0.062 0.000 0.744 40 E HN 0.310 nan 8.360 nan 0.000 0.451 41 L N 2.029 123.299 121.223 0.079 0.000 1.997 41 L HA -0.244 4.097 4.340 0.001 0.000 0.216 41 L C 1.942 178.845 176.870 0.055 0.000 1.074 41 L CA 2.138 56.988 54.840 0.016 0.000 0.763 41 L CB -0.657 41.314 42.059 -0.146 0.000 0.890 41 L HN 0.035 nan 8.230 nan 0.000 0.434 42 D N -1.339 119.161 120.400 0.168 0.000 2.219 42 D HA -0.201 4.440 4.640 0.001 0.000 0.205 42 D C 2.244 178.586 176.300 0.070 0.000 0.970 42 D CA 0.581 54.699 54.000 0.197 0.000 0.851 42 D CB -0.003 40.915 40.800 0.197 0.000 0.943 42 D HN 0.122 nan 8.370 nan 0.000 0.488 43 R N -0.035 120.484 120.500 0.032 0.000 2.090 43 R HA 0.022 4.363 4.340 0.001 0.000 0.228 43 R C 2.153 178.438 176.300 -0.025 0.000 1.110 43 R CA 1.089 57.163 56.100 -0.045 0.000 0.973 43 R CB -1.153 29.142 30.300 -0.008 0.000 0.869 43 R HN 0.236 nan 8.270 nan 0.000 0.440 44 c N -0.756 117.886 118.600 0.069 0.000 2.413 44 c HA -0.118 4.453 4.570 0.001 0.000 0.276 44 c C 2.917 177.126 174.090 0.199 0.000 1.248 44 c CA 0.846 57.271 56.329 0.160 0.000 1.742 44 c CB -1.237 41.487 42.510 0.356 0.000 2.017 44 c HN 0.611 nan 8.230 nan 0.000 0.481 45 c N 0.229 118.955 118.600 0.209 0.000 2.432 45 c HA -0.138 4.432 4.570 0.001 0.000 0.277 45 c C 2.716 176.831 174.090 0.041 0.000 1.249 45 c CA 1.470 57.942 56.329 0.239 0.000 1.725 45 c CB -1.402 41.265 42.510 0.262 0.000 2.028 45 c HN 0.686 nan 8.230 nan 0.000 0.477 46 E N 0.351 120.332 120.200 -0.365 0.000 2.058 46 E HA -0.223 4.128 4.350 0.001 0.000 0.194 46 E C 1.967 178.388 176.600 -0.298 0.000 0.997 46 E CA 1.886 57.762 56.400 -0.874 0.000 0.801 46 E CB -0.184 28.640 29.700 -1.460 0.000 0.746 46 E HN 0.564 nan 8.360 nan 0.000 0.450 47 T N 0.357 114.810 114.554 -0.168 0.000 2.699 47 T HA -0.224 4.127 4.350 0.001 0.000 0.268 47 T C 1.634 176.312 174.700 -0.037 0.000 1.036 47 T CA 1.486 63.541 62.100 -0.075 0.000 1.147 47 T CB -0.487 68.351 68.868 -0.049 0.000 0.862 47 T HN 0.363 nan 8.240 nan 0.000 0.446 48 H N 1.070 120.071 119.070 -0.114 0.000 2.353 48 H HA -0.102 4.455 4.556 0.001 0.000 0.300 48 H C 1.744 176.953 175.328 -0.197 0.000 1.090 48 H CA 1.654 57.588 56.048 -0.189 0.000 1.327 48 H CB -0.051 29.589 29.762 -0.204 0.000 1.383 48 H HN 0.264 nan 8.280 nan 0.000 0.508 49 D N 0.348 120.724 120.400 -0.041 0.000 2.123 49 D HA -0.139 4.502 4.640 0.001 0.000 0.196 49 D C 1.955 178.251 176.300 -0.007 0.000 0.992 49 D CA 0.720 54.708 54.000 -0.020 0.000 0.833 49 D CB -0.344 40.562 40.800 0.177 0.000 0.954 49 D HN 0.378 nan 8.370 nan 0.000 0.455 50 N N 0.034 118.731 118.700 -0.004 0.000 2.142 50 N HA -0.119 4.622 4.740 0.001 0.000 0.186 50 N C 1.887 177.423 175.510 0.044 0.000 1.023 50 N CA 0.441 53.506 53.050 0.025 0.000 0.852 50 N CB -0.835 37.658 38.487 0.010 0.000 0.998 50 N HN 0.210 nan 8.380 nan 0.000 0.424 51 c N 0.342 118.941 118.600 -0.002 0.000 2.411 51 c HA -0.111 4.460 4.570 0.001 0.000 0.279 51 c C 2.371 176.594 174.090 0.222 0.000 1.288 51 c CA 0.387 56.751 56.329 0.057 0.000 1.764 51 c CB -1.333 41.110 42.510 -0.111 0.000 1.974 51 c HN 0.357 nan 8.230 nan 0.000 0.498 52 Y N 0.904 121.066 120.300 -0.230 0.000 2.286 52 Y HA -0.004 4.546 4.550 0.001 0.000 0.293 52 Y C 2.616 178.457 175.900 -0.099 0.000 1.124 52 Y CA 1.454 59.416 58.100 -0.231 0.000 1.178 52 Y CB -0.895 37.327 38.460 -0.397 0.000 1.010 52 Y HN 0.363 nan 8.280 nan 0.000 0.536 53 R N 0.652 121.215 120.500 0.105 0.000 2.094 53 R HA -0.201 4.140 4.340 0.001 0.000 0.239 53 R C 1.543 177.859 176.300 0.027 0.000 1.137 53 R CA 2.251 58.387 56.100 0.060 0.000 0.943 53 R CB -0.414 29.923 30.300 0.063 0.000 0.850 53 R HN 0.208 nan 8.270 nan 0.000 0.433 54 D N 0.382 120.815 120.400 0.055 0.000 2.133 54 D HA -0.178 4.463 4.640 0.001 0.000 0.195 54 D C 1.793 177.965 176.300 -0.214 0.000 0.997 54 D CA 1.738 55.738 54.000 0.000 0.000 0.840 54 D CB -0.352 40.555 40.800 0.178 0.000 0.947 54 D HN 0.472 nan 8.370 nan 0.000 0.452 55 A N 0.753 123.434 122.820 -0.231 0.000 1.902 55 A HA -0.187 4.134 4.320 0.001 0.000 0.217 55 A C 2.098 179.600 177.584 -0.137 0.000 1.181 55 A CA 1.566 53.336 52.037 -0.446 0.000 0.623 55 A CB -0.435 18.452 19.000 -0.189 0.000 0.818 55 A HN 0.115 nan 8.150 nan 0.000 0.443 56 K N -0.312 120.074 120.400 -0.024 0.000 2.280 56 K HA -0.094 4.226 4.320 0.001 0.000 0.202 56 K C 0.997 177.573 176.600 -0.040 0.000 1.047 56 K CA 1.476 57.793 56.287 0.051 0.000 0.942 56 K CB -0.222 32.308 32.500 0.049 0.000 0.739 56 K HN 0.629 nan 8.250 nan 0.000 0.457 57 N N -0.161 118.483 118.700 -0.093 0.000 2.270 57 N HA 0.090 4.831 4.740 0.001 0.000 0.198 57 N C -0.918 174.505 175.510 -0.145 0.000 1.117 57 N CA -0.224 52.766 53.050 -0.101 0.000 0.845 57 N CB 0.317 38.761 38.487 -0.071 0.000 0.980 57 N HN -0.026 nan 8.380 nan 0.000 0.486 58 L N 1.481 122.577 121.223 -0.212 0.000 2.369 58 L HA 0.087 4.428 4.340 0.001 0.000 0.279 58 L C 0.861 177.627 176.870 -0.173 0.000 1.108 58 L CA -0.330 54.382 54.840 -0.215 0.000 0.852 58 L CB 0.688 42.569 42.059 -0.296 0.000 1.169 58 L HN 0.179 nan 8.230 nan 0.000 0.452 59 D N 1.045 121.366 120.400 -0.131 0.000 2.221 59 D HA -0.175 4.466 4.640 0.001 0.000 0.204 59 D C 1.724 177.943 176.300 -0.136 0.000 0.982 59 D CA 1.651 55.583 54.000 -0.114 0.000 0.857 59 D CB 0.073 40.822 40.800 -0.084 0.000 0.934 59 D HN 0.689 nan 8.370 nan 0.000 0.475 60 S N -0.504 115.107 115.700 -0.149 0.000 2.593 60 S HA 0.056 4.527 4.470 0.001 0.000 0.217 60 S C 0.807 175.278 174.600 -0.216 0.000 0.966 60 S CA -0.485 57.625 58.200 -0.149 0.000 0.914 60 S CB -0.215 62.916 63.200 -0.116 0.000 0.776 60 S HN 0.141 nan 8.310 nan 0.000 0.523 61 c N 3.246 121.659 118.600 -0.311 0.000 2.281 61 c HA 0.610 5.181 4.570 0.001 0.000 0.323 61 c C 0.004 173.705 174.090 -0.649 0.000 1.270 61 c CA -1.012 54.982 56.329 -0.558 0.000 1.559 61 c CB 0.326 42.450 42.510 -0.643 0.000 2.239 61 c HN 0.270 nan 8.230 nan 0.000 0.488 62 K N 3.630 123.677 120.400 -0.588 0.000 2.473 62 K HA 0.390 4.711 4.320 0.001 0.000 0.246 62 K C -0.723 175.651 176.600 -0.377 0.000 1.011 62 K CA -0.153 55.886 56.287 -0.413 0.000 0.984 62 K CB 0.789 33.169 32.500 -0.200 0.000 1.250 62 K HN 0.511 nan 8.250 nan 0.000 0.454 63 F N 1.324 121.248 119.950 -0.043 0.000 2.410 63 F HA 0.149 4.677 4.527 0.001 0.000 0.334 63 F C 1.145 176.943 175.800 -0.003 0.000 1.134 63 F CA -0.987 56.996 58.000 -0.028 0.000 1.227 63 F CB 0.259 39.230 39.000 -0.049 0.000 1.194 63 F HN 0.250 nan 8.300 nan 0.000 0.571 64 L N 3.756 125.113 121.223 0.224 0.000 2.499 64 L HA 0.163 4.504 4.340 0.001 0.000 0.273 64 L C 0.775 177.727 176.870 0.136 0.000 1.195 64 L CA 0.115 55.037 54.840 0.137 0.000 0.882 64 L CB 0.232 42.364 42.059 0.122 0.000 1.133 64 L HN 0.688 nan 8.230 nan 0.000 0.483 65 V N 1.469 121.444 119.914 0.101 0.000 3.669 65 V HA -0.349 3.772 4.120 0.001 0.000 0.202 65 V C 0.788 176.946 176.094 0.107 0.000 0.483 65 V CA 1.293 63.648 62.300 0.092 0.000 1.003 65 V CB -2.530 29.346 31.823 0.088 0.000 1.111 65 V HN 1.183 nan 8.190 nan 0.000 1.168 66 D N -0.729 119.749 120.400 0.130 0.000 3.076 66 D HA -0.205 4.436 4.640 0.001 0.000 0.218 66 D C 0.013 176.403 176.300 0.150 0.000 1.156 66 D CA 1.464 55.552 54.000 0.146 0.000 0.921 66 D CB -0.818 40.040 40.800 0.096 0.000 1.113 66 D HN 0.994 nan 8.370 nan 0.000 0.418 67 N N -0.040 118.742 118.700 0.137 0.000 2.483 67 N HA 0.300 5.041 4.740 0.001 0.000 0.267 67 N C -2.051 173.384 175.510 -0.125 0.000 0.998 67 N CA -1.738 51.351 53.050 0.065 0.000 0.918 67 N CB 1.903 40.479 38.487 0.149 0.000 1.215 67 N HN -0.184 nan 8.380 nan 0.000 0.500 68 P HA -0.057 nan 4.420 nan 0.000 0.221 68 P C 0.617 177.572 177.300 -0.575 0.000 1.145 68 P CA 0.972 63.394 63.100 -1.129 0.000 0.795 68 P CB 0.065 30.808 31.700 -1.594 0.000 0.775 69 Y N -0.187 120.051 120.300 -0.102 0.000 2.569 69 Y HA -0.121 4.429 4.550 0.001 0.000 0.293 69 Y C 2.120 178.040 175.900 0.032 0.000 1.144 69 Y CA 1.484 59.631 58.100 0.079 0.000 1.321 69 Y CB -1.603 36.972 38.460 0.193 0.000 0.982 69 Y HN 0.103 nan 8.280 nan 0.000 0.558 70 T N -2.925 111.714 114.554 0.140 0.000 3.129 70 T HA 0.028 4.379 4.350 0.001 0.000 0.251 70 T C 0.410 175.170 174.700 0.100 0.000 1.117 70 T CA -0.012 62.172 62.100 0.139 0.000 1.034 70 T CB -0.157 68.794 68.868 0.138 0.000 0.968 70 T HN 0.092 nan 8.240 nan 0.000 0.526 71 E N 2.034 122.249 120.200 0.025 0.000 2.081 71 E HA 0.420 4.771 4.350 0.001 0.000 0.281 71 E C -0.860 175.728 176.600 -0.019 0.000 0.986 71 E CA -0.390 56.038 56.400 0.047 0.000 0.796 71 E CB 0.786 30.495 29.700 0.015 0.000 1.085 71 E HN 0.223 nan 8.360 nan 0.000 0.398 72 S N 4.151 119.844 115.700 -0.010 0.000 2.562 72 S HA 0.478 4.949 4.470 0.001 0.000 0.275 72 S C -0.701 173.863 174.600 -0.059 0.000 1.281 72 S CA -0.561 57.541 58.200 -0.164 0.000 1.045 72 S CB 0.182 63.386 63.200 0.007 0.000 0.962 72 S HN 0.532 nan 8.310 nan 0.000 0.503 73 Y N -0.731 119.591 120.300 0.035 0.000 2.857 73 Y HA 0.837 5.388 4.550 0.001 0.000 0.318 73 Y C -0.127 175.831 175.900 0.097 0.000 1.313 73 Y CA -1.667 56.465 58.100 0.053 0.000 1.117 73 Y CB 0.509 38.980 38.460 0.018 0.000 1.344 73 Y HN 0.472 nan 8.280 nan 0.000 0.525 74 S N 0.175 116.144 115.700 0.448 0.000 2.502 74 S HA 0.728 5.199 4.470 0.001 0.000 0.304 74 S C -1.589 173.266 174.600 0.426 0.000 1.097 74 S CA -0.499 57.898 58.200 0.329 0.000 1.045 74 S CB 0.137 63.440 63.200 0.172 0.000 1.019 74 S HN 0.813 nan 8.310 nan 0.000 0.481 75 Y N 1.115 121.522 120.300 0.178 0.000 2.670 75 Y HA 0.811 5.362 4.550 0.001 0.000 0.334 75 Y C -0.726 175.223 175.900 0.080 0.000 1.185 75 Y CA -0.973 57.195 58.100 0.114 0.000 1.053 75 Y CB 0.795 39.339 38.460 0.139 0.000 1.298 75 Y HN 0.591 nan 8.280 nan 0.000 0.459 76 S N 0.656 116.215 115.700 -0.235 0.000 2.661 76 S HA 0.724 5.195 4.470 0.001 0.000 0.285 76 S C -1.591 172.973 174.600 -0.060 0.000 1.138 76 S CA -0.725 57.277 58.200 -0.329 0.000 0.855 76 S CB 1.529 64.645 63.200 -0.140 0.000 1.136 76 S HN 1.335 nan 8.310 nan 0.000 0.484 77 c N 1.290 119.862 118.600 -0.046 0.000 2.455 77 c HA 0.891 5.462 4.570 0.001 0.000 0.320 77 c C -0.428 173.678 174.090 0.028 0.000 1.226 77 c CA 0.069 56.433 56.329 0.059 0.000 1.569 77 c CB 0.750 43.324 42.510 0.107 0.000 2.200 77 c HN 0.995 nan 8.230 nan 0.000 0.491 78 S N 4.030 119.752 115.700 0.036 0.000 2.603 78 S HA 0.433 4.904 4.470 0.001 0.000 0.274 78 S C -0.468 174.146 174.600 0.024 0.000 1.168 78 S CA -0.430 57.783 58.200 0.022 0.000 0.963 78 S CB 0.366 63.574 63.200 0.013 0.000 1.078 78 S HN 1.029 nan 8.310 nan 0.000 0.477 79 N N 3.293 122.006 118.700 0.021 0.000 2.702 79 N HA -0.185 4.556 4.740 0.001 0.000 0.261 79 N C 0.446 175.969 175.510 0.021 0.000 0.965 79 N CA 1.223 54.285 53.050 0.019 0.000 0.795 79 N CB -1.091 37.404 38.487 0.014 0.000 0.909 79 N HN 0.779 nan 8.380 nan 0.000 0.546 80 T N -2.828 111.743 114.554 0.029 0.000 6.445 80 T HA -0.287 4.064 4.350 0.001 0.000 0.280 80 T C -0.030 174.686 174.700 0.027 0.000 2.174 80 T CA 1.679 63.796 62.100 0.028 0.000 3.648 80 T CB -0.683 68.197 68.868 0.021 0.000 1.091 80 T HN 0.659 nan 8.240 nan 0.000 1.002 81 E N 1.073 121.290 120.200 0.029 0.000 2.156 81 E HA 0.625 4.976 4.350 0.001 0.000 0.279 81 E C -0.460 176.168 176.600 0.045 0.000 0.965 81 E CA -0.557 55.858 56.400 0.025 0.000 0.789 81 E CB 0.476 30.186 29.700 0.017 0.000 1.098 81 E HN 0.502 nan 8.360 nan 0.000 0.397 82 I N 3.613 124.210 120.570 0.046 0.000 2.365 82 I HA 0.278 4.448 4.170 0.001 0.000 0.291 82 I C -0.005 176.151 176.117 0.066 0.000 1.004 82 I CA -0.238 61.117 61.300 0.090 0.000 1.311 82 I CB 1.760 39.793 38.000 0.055 0.000 1.401 82 I HN 0.411 nan 8.210 nan 0.000 0.491 83 T N 4.915 119.532 114.554 0.104 0.000 2.824 83 T HA 0.323 4.674 4.350 0.001 0.000 0.282 83 T C -0.624 174.133 174.700 0.095 0.000 0.993 83 T CA -0.346 61.792 62.100 0.062 0.000 0.967 83 T CB 0.920 69.812 68.868 0.040 0.000 0.960 83 T HN 0.502 nan 8.240 nan 0.000 0.441 84 c N 4.002 122.618 118.600 0.027 0.000 2.452 84 c HA 0.396 4.967 4.570 0.001 0.000 0.379 84 c C 1.071 175.179 174.090 0.031 0.000 1.275 84 c CA -1.020 55.320 56.329 0.017 0.000 2.056 84 c CB -0.253 42.197 42.510 -0.101 0.000 2.506 84 c HN 0.799 nan 8.230 nan 0.000 0.560 85 N N 1.422 120.164 118.700 0.070 0.000 2.513 85 N HA -0.020 4.721 4.740 0.001 0.000 0.268 85 N C 1.222 176.752 175.510 0.033 0.000 1.180 85 N CA 0.374 53.456 53.050 0.054 0.000 0.948 85 N CB 1.135 39.667 38.487 0.076 0.000 1.083 85 N HN 0.831 nan 8.380 nan 0.000 0.455 86 S N 3.058 118.771 115.700 0.022 0.000 2.481 86 S HA -0.013 4.458 4.470 0.001 0.000 0.231 86 S C 1.046 175.659 174.600 0.022 0.000 0.996 86 S CA 0.791 58.999 58.200 0.014 0.000 0.942 86 S CB 0.006 63.211 63.200 0.009 0.000 0.768 86 S HN 0.616 nan 8.310 nan 0.000 0.520 87 K N 1.124 121.543 120.400 0.032 0.000 2.444 87 K HA 0.208 4.529 4.320 0.001 0.000 0.193 87 K C -0.302 176.328 176.600 0.049 0.000 1.024 87 K CA -0.279 56.029 56.287 0.036 0.000 1.077 87 K CB -0.057 32.464 32.500 0.035 0.000 0.833 87 K HN 0.314 nan 8.250 nan 0.000 0.517 88 N N 3.039 121.774 118.700 0.059 0.000 2.454 88 N HA -0.064 4.677 4.740 0.001 0.000 0.254 88 N C -0.085 175.460 175.510 0.058 0.000 1.228 88 N CA 0.233 53.329 53.050 0.076 0.000 0.900 88 N CB 0.318 38.851 38.487 0.077 0.000 1.089 88 N HN 0.271 nan 8.380 nan 0.000 0.449 89 N N 0.031 118.770 118.700 0.065 0.000 2.326 89 N HA 0.108 4.848 4.740 0.001 0.000 0.239 89 N C 0.883 176.426 175.510 0.054 0.000 1.301 89 N CA -0.010 53.069 53.050 0.049 0.000 0.909 89 N CB 0.261 38.772 38.487 0.040 0.000 1.156 89 N HN 0.439 nan 8.380 nan 0.000 0.462 90 A N 0.132 122.975 122.820 0.038 0.000 1.986 90 A HA -0.190 4.131 4.320 0.001 0.000 0.220 90 A C 2.125 179.760 177.584 0.083 0.000 1.171 90 A CA 1.626 53.691 52.037 0.048 0.000 0.640 90 A CB -1.266 17.746 19.000 0.020 0.000 0.811 90 A HN 0.814 nan 8.150 nan 0.000 0.451 91 c N -1.154 117.487 118.600 0.068 0.000 2.500 91 c HA 0.003 4.574 4.570 0.001 0.000 0.279 91 c C 2.536 176.746 174.090 0.200 0.000 1.288 91 c CA 0.788 57.192 56.329 0.126 0.000 1.710 91 c CB -1.251 41.301 42.510 0.071 0.000 2.052 91 c HN 0.682 nan 8.230 nan 0.000 0.488 92 E N 1.304 121.604 120.200 0.166 0.000 2.160 92 E HA -0.178 4.173 4.350 0.001 0.000 0.195 92 E C 2.265 178.910 176.600 0.076 0.000 0.991 92 E CA 1.391 57.896 56.400 0.175 0.000 0.810 92 E CB -0.195 29.613 29.700 0.180 0.000 0.742 92 E HN 0.693 nan 8.360 nan 0.000 0.466 93 A N 0.444 123.296 122.820 0.053 0.000 1.970 93 A HA -0.106 4.214 4.320 0.001 0.000 0.216 93 A C 1.861 179.409 177.584 -0.060 0.000 1.170 93 A CA 0.530 52.550 52.037 -0.029 0.000 0.645 93 A CB -0.492 18.508 19.000 -0.001 0.000 0.816 93 A HN 0.264 nan 8.150 nan 0.000 0.447 94 F N 0.748 120.636 119.950 -0.105 0.000 2.102 94 F HA -0.164 4.364 4.527 0.002 0.000 0.298 94 F C 2.011 177.691 175.800 -0.200 0.000 1.105 94 F CA 1.525 59.450 58.000 -0.124 0.000 1.239 94 F CB 0.028 38.981 39.000 -0.077 0.000 0.991 94 F HN 0.124 nan 8.300 nan 0.000 0.474 95 I N -0.517 120.049 120.570 -0.006 0.000 2.163 95 I HA -0.312 3.859 4.170 0.001 0.000 0.240 95 I C 2.905 178.795 176.117 -0.379 0.000 1.081 95 I CA 1.125 62.304 61.300 -0.201 0.000 1.353 95 I CB -1.990 35.893 38.000 -0.194 0.000 1.054 95 I HN 0.344 nan 8.210 nan 0.000 0.407 96 c N 1.740 119.936 118.600 -0.674 0.000 2.375 96 c HA -0.278 4.293 4.570 0.001 0.000 0.274 96 c C 2.706 176.425 174.090 -0.618 0.000 1.190 96 c CA 2.002 57.629 56.329 -1.170 0.000 1.775 96 c CB -1.592 40.311 42.510 -1.012 0.000 2.067 96 c HN 0.561 nan 8.230 nan 0.000 0.463 97 N N -0.751 117.694 118.700 -0.424 0.000 2.244 97 N HA -0.109 4.632 4.740 0.001 0.000 0.183 97 N C 1.664 176.963 175.510 -0.352 0.000 1.016 97 N CA 1.813 54.643 53.050 -0.366 0.000 0.866 97 N CB -0.281 37.990 38.487 -0.361 0.000 0.980 97 N HN 0.588 nan 8.380 nan 0.000 0.430 98 c N 0.779 119.163 118.600 -0.361 0.000 2.436 98 c HA -0.080 4.491 4.570 0.001 0.000 0.277 98 c C 2.151 176.125 174.090 -0.194 0.000 1.241 98 c CA 0.569 56.748 56.329 -0.249 0.000 1.721 98 c CB -0.824 41.591 42.510 -0.159 0.000 2.043 98 c HN 0.492 nan 8.230 nan 0.000 0.472 99 D N 0.194 120.424 120.400 -0.284 0.000 2.097 99 D HA -0.123 4.518 4.640 0.001 0.000 0.195 99 D C 2.218 178.351 176.300 -0.279 0.000 0.989 99 D CA 1.019 54.730 54.000 -0.482 0.000 0.827 99 D CB -0.563 40.031 40.800 -0.344 0.000 0.966 99 D HN 0.462 nan 8.370 nan 0.000 0.456 100 R N 0.628 120.967 120.500 -0.269 0.000 2.103 100 R HA -0.168 4.173 4.340 0.001 0.000 0.234 100 R C 1.841 178.023 176.300 -0.196 0.000 1.132 100 R CA 1.717 57.690 56.100 -0.210 0.000 0.925 100 R CB -0.088 30.087 30.300 -0.207 0.000 0.842 100 R HN 0.104 nan 8.270 nan 0.000 0.430 101 N N 0.318 118.896 118.700 -0.203 0.000 2.149 101 N HA -0.173 4.568 4.740 0.001 0.000 0.188 101 N C 1.591 176.975 175.510 -0.209 0.000 1.019 101 N CA 1.542 54.486 53.050 -0.176 0.000 0.857 101 N CB -0.447 37.941 38.487 -0.164 0.000 0.997 101 N HN 0.387 nan 8.380 nan 0.000 0.426 102 A N 1.001 123.654 122.820 -0.278 0.000 1.902 102 A HA 0.056 4.377 4.320 0.001 0.000 0.217 102 A C 2.395 179.486 177.584 -0.821 0.000 1.181 102 A CA 1.832 53.563 52.037 -0.511 0.000 0.623 102 A CB -0.774 17.858 19.000 -0.613 0.000 0.818 102 A HN 0.317 nan 8.150 nan 0.000 0.443 103 A N -0.133 122.383 122.820 -0.506 0.000 1.902 103 A HA -0.073 4.248 4.320 0.001 0.000 0.217 103 A C 2.131 179.550 177.584 -0.275 0.000 1.181 103 A CA 1.571 53.330 52.037 -0.464 0.000 0.623 103 A CB -0.554 18.307 19.000 -0.232 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 I N -1.294 119.165 120.570 -0.184 0.000 2.193 104 I HA -0.260 3.911 4.170 0.001 0.000 0.240 104 I C 2.655 178.742 176.117 -0.050 0.000 1.084 104 I CA 1.033 62.279 61.300 -0.090 0.000 1.365 104 I CB -0.545 37.409 38.000 -0.077 0.000 1.064 104 I HN 0.525 nan 8.210 nan 0.000 0.410 105 c N 1.200 119.760 118.600 -0.068 0.000 2.349 105 c HA -0.295 4.275 4.570 0.001 0.000 0.274 105 c C 2.855 177.032 174.090 0.144 0.000 1.178 105 c CA 1.189 57.529 56.329 0.019 0.000 1.769 105 c CB -1.144 41.371 42.510 0.009 0.000 2.047 105 c HN 0.458 nan 8.230 nan 0.000 0.448 106 F N 1.890 121.762 119.950 -0.130 0.000 2.087 106 F HA -0.157 4.371 4.527 0.001 0.000 0.299 106 F C 2.909 178.665 175.800 -0.075 0.000 1.100 106 F CA 1.955 59.845 58.000 -0.184 0.000 1.226 106 F CB -1.727 36.961 39.000 -0.521 0.000 0.983 106 F HN 0.459 nan 8.300 nan 0.000 0.479 107 S N -0.583 115.194 115.700 0.128 0.000 2.474 107 S HA -0.136 4.335 4.470 0.001 0.000 0.235 107 S C 1.612 176.262 174.600 0.084 0.000 0.997 107 S CA 0.982 59.236 58.200 0.090 0.000 0.949 107 S CB -0.384 62.839 63.200 0.038 0.000 0.766 107 S HN 0.486 nan 8.310 nan 0.000 0.517 108 K N 0.521 120.970 120.400 0.082 0.000 2.367 108 K HA 0.428 4.749 4.320 0.001 0.000 0.195 108 K C 0.577 177.223 176.600 0.076 0.000 1.060 108 K CA 0.336 56.662 56.287 0.065 0.000 1.022 108 K CB 0.510 33.036 32.500 0.044 0.000 0.894 108 K HN 0.404 nan 8.250 nan 0.000 0.540 109 A N 3.296 126.175 122.820 0.098 0.000 2.388 109 A HA 0.299 4.620 4.320 0.001 0.000 0.257 109 A C -2.297 175.347 177.584 0.101 0.000 1.095 109 A CA -1.242 50.850 52.037 0.091 0.000 0.791 109 A CB -0.194 18.859 19.000 0.088 0.000 1.029 109 A HN -0.048 nan 8.150 nan 0.000 0.489 110 P HA 0.063 nan 4.420 nan 0.000 0.269 110 P C -1.138 176.235 177.300 0.122 0.000 1.209 110 P CA 0.421 63.581 63.100 0.099 0.000 0.776 110 P CB 0.195 31.939 31.700 0.072 0.000 0.876 111 Y N 2.612 122.919 120.300 0.012 0.000 2.385 111 Y HA 0.297 4.848 4.550 0.002 0.000 0.341 111 Y C -0.235 175.686 175.900 0.035 0.000 0.965 111 Y CA -0.368 57.726 58.100 -0.011 0.000 1.180 111 Y CB 0.403 38.815 38.460 -0.079 0.000 1.139 111 Y HN 0.299 nan 8.280 nan 0.000 0.502 112 N N 6.230 124.811 118.700 -0.197 0.000 2.501 112 N HA 0.159 4.900 4.740 0.001 0.000 0.245 112 N C 0.383 175.721 175.510 -0.287 0.000 0.974 112 N CA -0.656 52.273 53.050 -0.201 0.000 0.941 112 N CB 1.160 39.458 38.487 -0.316 0.000 1.122 112 N HN 0.610 nan 8.380 nan 0.000 0.507 113 K N 1.581 121.908 120.400 -0.121 0.000 2.113 113 K HA -0.215 4.106 4.320 0.001 0.000 0.208 113 K C 0.550 177.055 176.600 -0.159 0.000 1.047 113 K CA 1.334 57.592 56.287 -0.047 0.000 0.928 113 K CB -0.023 32.501 32.500 0.040 0.000 0.716 113 K HN 0.424 nan 8.250 nan 0.000 0.446 114 E N 0.763 120.809 120.200 -0.257 0.000 2.333 114 E HA -0.161 4.190 4.350 0.001 0.000 0.200 114 E C 1.315 177.786 176.600 -0.216 0.000 1.010 114 E CA 1.257 57.503 56.400 -0.256 0.000 0.841 114 E CB -0.355 29.146 29.700 -0.333 0.000 0.757 114 E HN 0.618 nan 8.360 nan 0.000 0.508 115 H N -1.122 117.725 119.070 -0.371 0.000 2.575 115 H HA 0.158 4.714 4.556 0.001 0.000 0.267 115 H C 0.482 175.302 175.328 -0.847 0.000 0.966 115 H CA -0.429 55.232 56.048 -0.644 0.000 1.165 115 H CB 0.474 29.724 29.762 -0.853 0.000 1.433 115 H HN -0.151 nan 8.280 nan 0.000 0.544 116 K N 1.429 121.578 120.400 -0.419 0.000 2.339 116 K HA 0.017 4.338 4.320 0.001 0.000 0.286 116 K C -0.474 176.062 176.600 -0.107 0.000 1.050 116 K CA -0.111 56.067 56.287 -0.182 0.000 0.956 116 K CB 0.011 32.557 32.500 0.077 0.000 0.990 116 K HN 0.213 nan 8.250 nan 0.000 0.475 117 N N 1.830 120.487 118.700 -0.072 0.000 2.726 117 N HA -0.226 4.515 4.740 0.001 0.000 0.253 117 N C -1.257 174.232 175.510 -0.035 0.000 1.059 117 N CA 0.246 53.275 53.050 -0.035 0.000 0.701 117 N CB -0.822 37.659 38.487 -0.011 0.000 0.899 117 N HN 0.396 nan 8.380 nan 0.000 0.548 118 L N 0.788 121.979 121.223 -0.054 0.000 2.397 118 L HA 0.214 4.554 4.340 0.001 0.000 0.271 118 L C 0.505 177.398 176.870 0.038 0.000 1.148 118 L CA -0.045 54.792 54.840 -0.006 0.000 0.825 118 L CB 0.741 42.767 42.059 -0.055 0.000 1.117 118 L HN 0.129 nan 8.230 nan 0.000 0.456 119 D N 2.008 122.474 120.400 0.109 0.000 2.429 119 D HA -0.045 4.596 4.640 0.001 0.000 0.253 119 D C 1.263 177.565 176.300 0.003 0.000 1.294 119 D CA 0.674 54.696 54.000 0.037 0.000 1.063 119 D CB 0.558 41.362 40.800 0.006 0.000 1.096 119 D HN 0.754 nan 8.370 nan 0.000 0.516 120 T N 0.955 115.497 114.554 -0.020 0.000 2.737 120 T HA -0.207 4.144 4.350 0.001 0.000 0.265 120 T C 1.825 176.475 174.700 -0.084 0.000 1.038 120 T CA 0.949 63.028 62.100 -0.036 0.000 1.144 120 T CB -0.186 68.655 68.868 -0.045 0.000 0.866 120 T HN 0.369 nan 8.240 nan 0.000 0.434 121 K N 1.256 121.598 120.400 -0.098 0.000 2.242 121 K HA -0.237 4.084 4.320 0.001 0.000 0.206 121 K C 2.337 178.835 176.600 -0.170 0.000 1.045 121 K CA 1.761 57.980 56.287 -0.113 0.000 0.930 121 K CB -0.127 32.314 32.500 -0.099 0.000 0.726 121 K HN 0.513 nan 8.250 nan 0.000 0.462 122 K N -1.356 118.869 120.400 -0.292 0.000 2.287 122 K HA -0.007 4.314 4.320 0.001 0.000 0.199 122 K C 0.871 177.156 176.600 -0.526 0.000 1.061 122 K CA 0.402 56.382 56.287 -0.512 0.000 0.976 122 K CB 0.304 32.295 32.500 -0.847 0.000 0.898 122 K HN 0.062 nan 8.250 nan 0.000 0.492 123 Y N -0.580 119.692 120.300 -0.046 0.000 2.481 123 Y HA 0.292 4.843 4.550 0.002 0.000 0.247 123 Y C 0.412 176.275 175.900 -0.062 0.000 1.151 123 Y CA -1.008 57.060 58.100 -0.053 0.000 1.238 123 Y CB 0.119 38.540 38.460 -0.065 0.000 1.179 123 Y HN -0.014 nan 8.280 nan 0.000 0.524 124 C N 0.000 119.318 119.300 0.030 0.000 2.653 124 C HA 0.000 4.461 4.460 0.001 0.000 0.325 124 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 124 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 124 C HN 0.000 nan 8.230 nan 0.000 0.568