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 1umv_1_X DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMGESGVLQ YLSYGcYcGL GGQGQPTDAT DRccFVHDcc DATA SEQUENCE YGKVTGcNPK IDSYTYSKKN GDVVcGGDNP cKKQIcEcDR VATTcFRDNK DATA SEQUENCE DTYDIKYWFY GAKNcQEKSE Pc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.666 174.600 0.110 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.267 63.200 0.112 0.000 0.593 2 L N 0.183 121.452 121.223 0.076 0.000 2.191 2 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 2 L C 2.072 178.976 176.870 0.057 0.000 1.103 2 L CA 1.630 56.537 54.840 0.112 0.000 0.769 2 L CB -0.500 41.531 42.059 -0.047 0.000 0.908 2 L HN 0.788 nan 8.230 nan 0.000 0.438 3 W N 0.197 121.567 121.300 0.118 0.000 2.358 3 W HA -0.205 4.454 4.660 -0.001 0.000 0.303 3 W C 2.696 179.265 176.519 0.084 0.000 1.208 3 W CA 0.670 58.066 57.345 0.085 0.000 1.274 3 W CB -0.477 29.011 29.460 0.046 0.000 1.138 3 W HN 0.139 nan 8.180 nan 0.000 0.515 4 Q N -0.749 119.198 119.800 0.244 0.000 2.119 4 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 4 Q C 2.144 178.247 176.000 0.172 0.000 0.972 4 Q CA 1.281 57.132 55.803 0.079 0.000 0.847 4 Q CB -0.688 27.840 28.738 -0.349 0.000 0.903 4 Q HN 0.238 nan 8.270 nan 0.000 0.433 5 F N 1.325 121.332 119.950 0.094 0.000 2.126 5 F HA -0.127 4.401 4.527 0.001 0.000 0.299 5 F C 2.058 177.920 175.800 0.104 0.000 1.096 5 F CA 1.735 59.806 58.000 0.119 0.000 1.255 5 F CB -0.878 38.217 39.000 0.158 0.000 0.997 5 F HN 0.023 nan 8.300 nan 0.000 0.479 6 G N 0.385 109.259 108.800 0.122 0.000 2.418 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 6 G C 1.820 176.782 174.900 0.102 0.000 1.158 6 G CA 0.560 45.675 45.100 0.024 0.000 0.771 6 G HN 0.179 nan 8.290 nan 0.000 0.545 7 K N 0.078 120.586 120.400 0.181 0.000 2.063 7 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 7 K C 2.432 179.181 176.600 0.249 0.000 1.048 7 K CA 0.935 57.358 56.287 0.227 0.000 0.928 7 K CB -0.620 32.060 32.500 0.301 0.000 0.713 7 K HN 0.349 nan 8.250 nan 0.000 0.442 8 M N 0.180 119.904 119.600 0.206 0.000 2.086 8 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 8 M C 2.212 178.631 176.300 0.199 0.000 1.067 8 M CA 1.456 56.891 55.300 0.225 0.000 1.116 8 M CB -0.199 32.506 32.600 0.176 0.000 1.348 8 M HN 0.034 nan 8.290 nan 0.000 0.407 9 I N -0.134 120.485 120.570 0.082 0.000 2.163 9 I HA -0.365 3.804 4.170 -0.000 0.000 0.243 9 I C 2.278 178.429 176.117 0.056 0.000 1.085 9 I CA 1.253 62.557 61.300 0.006 0.000 1.347 9 I CB -0.662 37.247 38.000 -0.152 0.000 1.044 9 I HN 0.427 nan 8.210 nan 0.000 0.408 10 N N 0.097 118.854 118.700 0.094 0.000 2.061 10 N HA -0.282 4.458 4.740 -0.000 0.000 0.193 10 N C 2.055 177.646 175.510 0.134 0.000 1.030 10 N CA 1.916 55.034 53.050 0.113 0.000 0.856 10 N CB -0.185 38.390 38.487 0.147 0.000 1.023 10 N HN 0.307 nan 8.380 nan 0.000 0.424 11 Y N 1.537 121.885 120.300 0.079 0.000 2.163 11 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 11 Y C 2.291 178.227 175.900 0.059 0.000 1.136 11 Y CA 1.157 59.307 58.100 0.083 0.000 1.147 11 Y CB -0.391 38.148 38.460 0.132 0.000 0.987 11 Y HN -0.171 nan 8.280 nan 0.000 0.509 12 V N -0.526 119.426 119.914 0.063 0.000 2.446 12 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 12 V C 1.869 177.927 176.094 -0.059 0.000 1.039 12 V CA 1.625 63.913 62.300 -0.020 0.000 1.045 12 V CB -0.304 31.564 31.823 0.075 0.000 0.681 12 V HN 0.357 nan 8.190 nan 0.000 0.459 13 M N -0.851 118.731 119.600 -0.031 0.000 2.461 13 M HA 0.403 4.882 4.480 -0.000 0.000 0.255 13 M C 0.954 177.234 176.300 -0.034 0.000 1.137 13 M CA 0.814 56.091 55.300 -0.037 0.000 1.086 13 M CB -0.122 32.451 32.600 -0.044 0.000 1.356 13 M HN 0.442 nan 8.290 nan 0.000 0.487 14 G N 0.363 109.145 108.800 -0.031 0.000 2.570 14 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 14 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 14 G C 0.257 175.162 174.900 0.007 0.000 1.257 14 G CA -0.486 44.598 45.100 -0.025 0.000 0.846 14 G HN 0.082 nan 8.290 nan 0.000 0.627 15 E N -0.106 120.102 120.200 0.014 0.000 2.169 15 E HA -0.128 4.221 4.350 -0.000 0.000 0.202 15 E C 2.627 179.248 176.600 0.035 0.000 1.016 15 E CA 1.867 58.286 56.400 0.033 0.000 0.817 15 E CB -0.258 29.458 29.700 0.026 0.000 0.736 15 E HN 0.440 nan 8.360 nan 0.000 0.462 16 S N -0.826 114.879 115.700 0.009 0.000 2.562 16 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 16 S C 1.676 176.284 174.600 0.015 0.000 0.975 16 S CA 0.484 58.686 58.200 0.003 0.000 0.918 16 S CB 0.080 63.247 63.200 -0.056 0.000 0.772 16 S HN 0.449 nan 8.310 nan 0.000 0.531 17 G N 1.558 110.378 108.800 0.033 0.000 2.476 17 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 17 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 17 G C 1.446 176.417 174.900 0.118 0.000 1.164 17 G CA 1.109 46.266 45.100 0.095 0.000 0.768 17 G HN 0.419 nan 8.290 nan 0.000 0.560 18 V N 0.131 120.094 119.914 0.082 0.000 2.343 18 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 18 V C 2.774 178.949 176.094 0.135 0.000 1.051 18 V CA 1.663 64.006 62.300 0.072 0.000 1.036 18 V CB -0.226 31.639 31.823 0.071 0.000 0.654 18 V HN 0.314 nan 8.190 nan 0.000 0.451 19 L N -0.422 120.920 121.223 0.199 0.000 2.109 19 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 19 L C 2.421 179.593 176.870 0.504 0.000 1.086 19 L CA 1.983 57.046 54.840 0.372 0.000 0.760 19 L CB -0.808 41.503 42.059 0.419 0.000 0.910 19 L HN 0.412 nan 8.230 nan 0.000 0.437 20 Q N -2.225 117.698 119.800 0.205 0.000 2.224 20 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 20 Q C 1.398 177.277 176.000 -0.202 0.000 0.970 20 Q CA 1.702 57.449 55.803 -0.093 0.000 0.865 20 Q CB 0.028 28.468 28.738 -0.497 0.000 0.922 20 Q HN 0.579 nan 8.270 nan 0.000 0.445 21 Y N -1.708 118.562 120.300 -0.049 0.000 2.483 21 Y HA 0.135 4.686 4.550 0.000 0.000 0.258 21 Y C 0.932 176.737 175.900 -0.158 0.000 1.083 21 Y CA -0.069 57.874 58.100 -0.262 0.000 1.283 21 Y CB 0.857 38.897 38.460 -0.700 0.000 1.178 21 Y HN 0.038 nan 8.280 nan 0.000 0.515 22 L N -1.118 120.116 121.223 0.019 0.000 2.611 22 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 22 L C 0.466 177.255 176.870 -0.134 0.000 1.137 22 L CA 0.483 55.306 54.840 -0.029 0.000 0.901 22 L CB 0.304 42.341 42.059 -0.037 0.000 1.098 22 L HN -0.116 nan 8.230 nan 0.000 0.456 23 S N -0.248 115.258 115.700 -0.323 0.000 2.524 23 S HA 0.462 4.932 4.470 -0.000 0.000 0.227 23 S C -1.510 172.904 174.600 -0.309 0.000 1.304 23 S CA -0.375 57.493 58.200 -0.553 0.000 1.185 23 S CB 0.154 62.484 63.200 -1.451 0.000 1.104 23 S HN 0.154 nan 8.310 nan 0.000 0.475 24 Y N 3.197 123.395 120.300 -0.170 0.000 2.504 24 Y HA 0.577 5.126 4.550 -0.001 0.000 0.344 24 Y C 0.498 176.376 175.900 -0.038 0.000 1.023 24 Y CA 0.619 58.682 58.100 -0.061 0.000 1.020 24 Y CB 1.397 39.816 38.460 -0.069 0.000 1.282 24 Y HN 0.902 nan 8.280 nan 0.000 0.454 25 G N 2.189 110.733 108.800 -0.427 0.000 2.574 25 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.282 25 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.282 25 G C 0.631 175.525 174.900 -0.009 0.000 1.257 25 G CA 0.117 45.004 45.100 -0.356 0.000 0.956 25 G HN 1.009 nan 8.290 nan 0.000 0.560 26 c N -1.252 117.356 118.600 0.014 0.000 2.673 26 c HA 0.445 5.015 4.570 -0.000 0.000 0.264 26 c C 1.862 175.748 174.090 -0.341 0.000 1.304 26 c CA 1.268 57.553 56.329 -0.073 0.000 1.727 26 c CB -1.099 41.383 42.510 -0.047 0.000 1.932 26 c HN 0.495 nan 8.230 nan 0.000 0.563 27 Y N -1.646 118.729 120.300 0.125 0.000 2.441 27 Y HA 0.257 4.807 4.550 -0.001 0.000 0.266 27 Y C 1.469 177.464 175.900 0.157 0.000 1.093 27 Y CA -0.380 57.816 58.100 0.160 0.000 1.246 27 Y CB -0.175 38.428 38.460 0.240 0.000 1.262 27 Y HN 0.055 nan 8.280 nan 0.000 0.518 28 c N 2.267 121.025 118.600 0.264 0.000 2.651 28 c HA 0.526 5.096 4.570 -0.000 0.000 0.410 28 c C 1.250 175.419 174.090 0.131 0.000 1.372 28 c CA 0.935 57.408 56.329 0.240 0.000 1.707 28 c CB -1.110 41.553 42.510 0.255 0.000 2.501 28 c HN 0.862 nan 8.230 nan 0.000 0.598 29 G N 3.508 112.399 108.800 0.151 0.000 2.443 29 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 29 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 29 G C -1.304 173.678 174.900 0.136 0.000 1.176 29 G CA -0.532 44.635 45.100 0.111 0.000 1.074 29 G HN 0.691 nan 8.290 nan 0.000 0.577 30 L N 0.056 121.335 121.223 0.092 0.000 2.465 30 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 30 L C 1.189 178.097 176.870 0.063 0.000 0.988 30 L CA 0.107 55.001 54.840 0.091 0.000 0.827 30 L CB 2.157 44.273 42.059 0.094 0.000 1.397 30 L HN 2.559 nan 8.230 nan 0.000 0.410 31 G N 1.141 109.985 108.800 0.073 0.000 2.176 31 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 31 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 31 G C 0.503 175.407 174.900 0.006 0.000 1.024 31 G CA 0.197 45.328 45.100 0.051 0.000 0.755 31 G HN 1.041 nan 8.290 nan 0.000 0.507 32 G N -0.815 107.960 108.800 -0.040 0.000 2.647 32 G HA2 0.571 4.531 3.960 -0.000 0.000 0.271 32 G HA3 0.571 4.531 3.960 -0.000 0.000 0.271 32 G C 0.161 174.857 174.900 -0.341 0.000 1.300 32 G CA 0.729 45.609 45.100 -0.366 0.000 0.997 32 G HN 1.531 nan 8.290 nan 0.000 0.533 33 Q N -2.289 117.187 119.800 -0.541 0.000 2.482 33 Q HA 0.570 4.909 4.340 -0.000 0.000 0.286 33 Q C 0.070 176.006 176.000 -0.108 0.000 1.007 33 Q CA -0.428 55.282 55.803 -0.157 0.000 0.801 33 Q CB 1.391 30.085 28.738 -0.074 0.000 1.455 33 Q HN 2.136 nan 8.270 nan 0.000 0.398 34 G N 0.993 109.863 108.800 0.117 0.000 2.542 34 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.235 34 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.235 34 G C -1.060 174.002 174.900 0.270 0.000 1.286 34 G CA -0.206 44.979 45.100 0.142 0.000 0.904 34 G HN 0.655 nan 8.290 nan 0.000 0.577 35 Q N 0.967 120.870 119.800 0.171 0.000 2.293 35 Q HA 0.493 4.833 4.340 -0.000 0.000 0.261 35 Q C -2.369 173.695 176.000 0.106 0.000 0.960 35 Q CA -1.646 54.207 55.803 0.084 0.000 0.882 35 Q CB 1.513 30.258 28.738 0.011 0.000 1.275 35 Q HN 0.344 nan 8.270 nan 0.000 0.445 36 P HA -0.045 nan 4.420 nan 0.000 0.265 36 P C 0.809 178.044 177.300 -0.108 0.000 1.193 36 P CA 0.393 63.496 63.100 0.005 0.000 0.765 36 P CB 0.610 32.206 31.700 -0.173 0.000 0.823 37 T N -1.239 113.179 114.554 -0.227 0.000 2.978 37 T HA 0.029 4.379 4.350 -0.000 0.000 0.262 37 T C 0.417 174.878 174.700 -0.397 0.000 1.063 37 T CA 0.852 62.650 62.100 -0.503 0.000 1.140 37 T CB -0.361 67.724 68.868 -1.304 0.000 0.886 37 T HN 0.555 nan 8.240 nan 0.000 0.470 38 D N -0.907 119.342 120.400 -0.253 0.000 2.865 38 D HA 0.509 5.149 4.640 -0.000 0.000 0.343 38 D C 1.075 177.376 176.300 0.002 0.000 1.372 38 D CA -0.174 53.771 54.000 -0.092 0.000 0.862 38 D CB 0.898 41.671 40.800 -0.044 0.000 1.425 38 D HN 0.043 nan 8.370 nan 0.000 0.501 39 A N -0.272 122.577 122.820 0.047 0.000 1.898 39 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 39 A C 1.948 179.603 177.584 0.120 0.000 1.181 39 A CA 2.504 54.582 52.037 0.068 0.000 0.620 39 A CB -1.245 17.797 19.000 0.070 0.000 0.819 39 A HN 0.607 nan 8.150 nan 0.000 0.442 40 T N -0.169 114.472 114.554 0.145 0.000 2.708 40 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 40 T C 1.729 176.581 174.700 0.253 0.000 1.037 40 T CA 1.745 63.957 62.100 0.188 0.000 1.146 40 T CB -0.408 68.448 68.868 -0.019 0.000 0.865 40 T HN 0.571 nan 8.240 nan 0.000 0.435 41 D N 0.620 121.170 120.400 0.249 0.000 2.144 41 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 41 D C 2.255 178.702 176.300 0.245 0.000 0.984 41 D CA 0.885 55.054 54.000 0.281 0.000 0.834 41 D CB -0.167 40.718 40.800 0.142 0.000 0.955 41 D HN 0.255 nan 8.370 nan 0.000 0.465 42 R N -0.590 119.997 120.500 0.145 0.000 2.152 42 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 42 R C 2.205 178.612 176.300 0.177 0.000 1.117 42 R CA 1.272 57.440 56.100 0.114 0.000 0.981 42 R CB -0.418 29.898 30.300 0.027 0.000 0.870 42 R HN 0.239 nan 8.270 nan 0.000 0.451 43 c N -0.522 118.193 118.600 0.191 0.000 2.398 43 c HA -0.172 4.398 4.570 -0.000 0.000 0.276 43 c C 2.777 176.979 174.090 0.186 0.000 1.222 43 c CA 0.663 57.085 56.329 0.155 0.000 1.746 43 c CB -0.983 41.640 42.510 0.188 0.000 2.039 43 c HN 0.678 nan 8.230 nan 0.000 0.470 44 c N -0.560 118.235 118.600 0.326 0.000 2.467 44 c HA -0.001 4.569 4.570 -0.000 0.000 0.279 44 c C 2.374 176.627 174.090 0.272 0.000 1.347 44 c CA 0.248 56.777 56.329 0.334 0.000 1.748 44 c CB -1.640 41.123 42.510 0.421 0.000 1.977 44 c HN 0.659 nan 8.230 nan 0.000 0.501 45 F N 2.063 122.050 119.950 0.060 0.000 2.065 45 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 45 F C 2.254 177.974 175.800 -0.132 0.000 1.112 45 F CA 2.034 59.888 58.000 -0.242 0.000 1.212 45 F CB -0.518 38.179 39.000 -0.504 0.000 0.975 45 F HN 0.033 nan 8.300 nan 0.000 0.476 46 V N 0.443 120.362 119.914 0.009 0.000 2.343 46 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 46 V C 2.568 178.584 176.094 -0.130 0.000 1.051 46 V CA 2.307 64.562 62.300 -0.074 0.000 1.036 46 V CB -1.109 30.727 31.823 0.022 0.000 0.654 46 V HN 0.544 nan 8.190 nan 0.000 0.451 47 H N 0.105 119.073 119.070 -0.169 0.000 2.319 47 H HA -0.223 4.333 4.556 0.000 0.000 0.299 47 H C 2.187 177.315 175.328 -0.334 0.000 1.092 47 H CA 2.372 58.263 56.048 -0.262 0.000 1.302 47 H CB -0.061 29.546 29.762 -0.258 0.000 1.373 47 H HN 0.434 nan 8.280 nan 0.000 0.497 48 D N -0.286 119.976 120.400 -0.231 0.000 2.104 48 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 48 D C 2.592 178.738 176.300 -0.256 0.000 0.994 48 D CA 1.433 55.291 54.000 -0.237 0.000 0.830 48 D CB -0.447 40.284 40.800 -0.116 0.000 0.959 48 D HN 0.340 nan 8.370 nan 0.000 0.452 49 c N -0.400 117.987 118.600 -0.355 0.000 2.425 49 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 49 c C 3.031 177.009 174.090 -0.188 0.000 1.280 49 c CA 0.192 56.340 56.329 -0.303 0.000 1.744 49 c CB -0.978 41.292 42.510 -0.401 0.000 1.989 49 c HN 0.536 nan 8.230 nan 0.000 0.491 50 c N -0.167 118.312 118.600 -0.201 0.000 2.413 50 c HA -0.149 4.421 4.570 -0.000 0.000 0.276 50 c C 2.610 176.662 174.090 -0.063 0.000 1.236 50 c CA 1.079 57.320 56.329 -0.147 0.000 1.735 50 c CB -1.489 40.905 42.510 -0.193 0.000 2.031 50 c HN 0.654 nan 8.230 nan 0.000 0.474 51 Y N 1.273 121.375 120.300 -0.330 0.000 2.274 51 Y HA 0.018 4.568 4.550 -0.000 0.000 0.290 51 Y C 2.680 178.483 175.900 -0.163 0.000 1.145 51 Y CA 1.340 59.285 58.100 -0.257 0.000 1.203 51 Y CB -1.433 36.869 38.460 -0.264 0.000 0.984 51 Y HN 0.438 nan 8.280 nan 0.000 0.533 52 G N -0.519 108.282 108.800 0.001 0.000 2.470 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 52 G C 1.627 176.500 174.900 -0.046 0.000 1.121 52 G CA 0.585 45.666 45.100 -0.032 0.000 0.766 52 G HN 0.343 nan 8.290 nan 0.000 0.553 53 K N -0.304 120.062 120.400 -0.057 0.000 2.404 53 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 53 K C 0.013 176.575 176.600 -0.063 0.000 1.023 53 K CA -0.271 55.980 56.287 -0.059 0.000 1.094 53 K CB 0.873 33.334 32.500 -0.064 0.000 0.841 53 K HN 0.115 nan 8.250 nan 0.000 0.523 54 V N 2.412 122.279 119.914 -0.077 0.000 2.408 54 V HA 0.080 4.200 4.120 -0.000 0.000 0.267 54 V C -0.063 175.987 176.094 -0.072 0.000 1.047 54 V CA -0.025 62.220 62.300 -0.093 0.000 0.937 54 V CB 1.119 32.852 31.823 -0.150 0.000 0.999 54 V HN 0.096 nan 8.190 nan 0.000 0.472 55 T N 3.797 118.316 114.554 -0.057 0.000 2.812 55 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 55 T C 0.880 175.557 174.700 -0.040 0.000 0.990 55 T CA 0.395 62.469 62.100 -0.043 0.000 0.960 55 T CB 1.466 70.313 68.868 -0.034 0.000 0.948 55 T HN 1.073 nan 8.240 nan 0.000 0.438 56 G N 1.402 110.181 108.800 -0.035 0.000 2.336 56 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.194 56 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.194 56 G C 0.296 175.180 174.900 -0.028 0.000 0.999 56 G CA -0.046 45.038 45.100 -0.027 0.000 0.669 56 G HN 1.246 nan 8.290 nan 0.000 0.482 57 c N -1.103 117.473 118.600 -0.040 0.000 3.285 57 c HA 0.869 5.439 4.570 -0.000 0.000 0.320 57 c C -0.411 173.641 174.090 -0.063 0.000 1.411 57 c CA -1.151 55.153 56.329 -0.040 0.000 1.429 57 c CB 1.620 44.109 42.510 -0.034 0.000 1.812 57 c HN 0.416 nan 8.230 nan 0.000 0.454 58 N N 1.731 120.394 118.700 -0.061 0.000 2.501 58 N HA 0.432 5.172 4.740 -0.000 0.000 0.245 58 N C -1.555 173.868 175.510 -0.145 0.000 0.974 58 N CA -2.095 50.906 53.050 -0.082 0.000 0.941 58 N CB 1.602 40.066 38.487 -0.038 0.000 1.122 58 N HN 0.552 nan 8.380 nan 0.000 0.507 59 P HA -0.088 nan 4.420 nan 0.000 0.221 59 P C 0.616 177.661 177.300 -0.425 0.000 1.150 59 P CA 1.158 63.914 63.100 -0.574 0.000 0.800 59 P CB 0.701 31.636 31.700 -1.276 0.000 0.787 60 K N -0.847 119.447 120.400 -0.176 0.000 2.031 60 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 60 K C 1.961 178.564 176.600 0.005 0.000 1.049 60 K CA 1.015 57.309 56.287 0.011 0.000 0.939 60 K CB -0.169 32.361 32.500 0.049 0.000 0.717 60 K HN 0.104 nan 8.250 nan 0.000 0.438 61 I N 0.915 121.489 120.570 0.006 0.000 2.810 61 I HA 0.014 4.184 4.170 -0.000 0.000 0.262 61 I C 0.205 176.360 176.117 0.064 0.000 1.131 61 I CA 0.492 61.829 61.300 0.062 0.000 1.453 61 I CB -0.621 37.413 38.000 0.056 0.000 1.161 61 I HN 0.013 nan 8.210 nan 0.000 0.444 62 D N 1.839 122.250 120.400 0.019 0.000 2.372 62 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 62 D C 0.110 176.411 176.300 0.002 0.000 1.121 62 D CA 0.287 54.299 54.000 0.020 0.000 0.898 62 D CB 0.994 41.801 40.800 0.012 0.000 1.202 62 D HN -0.087 nan 8.370 nan 0.000 0.428 63 S N 1.010 116.706 115.700 -0.007 0.000 2.499 63 S HA 0.349 4.818 4.470 -0.000 0.000 0.279 63 S C -0.270 174.327 174.600 -0.005 0.000 1.219 63 S CA -0.747 57.404 58.200 -0.082 0.000 1.062 63 S CB 0.230 63.407 63.200 -0.037 0.000 0.978 63 S HN 0.337 nan 8.310 nan 0.000 0.489 64 Y N 0.376 120.725 120.300 0.083 0.000 2.679 64 Y HA 0.791 5.340 4.550 -0.001 0.000 0.331 64 Y C 0.159 176.144 175.900 0.141 0.000 1.183 64 Y CA -1.478 56.668 58.100 0.077 0.000 1.290 64 Y CB -0.223 38.261 38.460 0.040 0.000 1.489 64 Y HN 0.320 nan 8.280 nan 0.000 0.583 65 T N 2.009 116.845 114.554 0.470 0.000 2.786 65 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 65 T C -1.571 173.383 174.700 0.424 0.000 0.992 65 T CA -0.557 61.746 62.100 0.339 0.000 0.954 65 T CB -0.187 68.783 68.868 0.169 0.000 0.934 65 T HN 0.696 nan 8.240 nan 0.000 0.440 66 Y N 0.339 120.748 120.300 0.180 0.000 2.625 66 Y HA 0.786 5.335 4.550 -0.001 0.000 0.338 66 Y C -0.564 175.365 175.900 0.049 0.000 1.123 66 Y CA -1.317 56.857 58.100 0.123 0.000 1.046 66 Y CB 1.176 39.755 38.460 0.199 0.000 1.299 66 Y HN 0.556 nan 8.280 nan 0.000 0.464 67 S N 1.092 116.791 115.700 -0.003 0.000 2.566 67 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 67 S C -1.544 172.987 174.600 -0.115 0.000 1.083 67 S CA -1.170 56.935 58.200 -0.159 0.000 0.978 67 S CB 2.037 65.196 63.200 -0.069 0.000 1.073 67 S HN 0.690 nan 8.310 nan 0.000 0.491 68 K N 1.405 121.638 120.400 -0.279 0.000 2.559 68 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 68 K C -1.054 175.393 176.600 -0.254 0.000 0.958 68 K CA -0.471 55.536 56.287 -0.467 0.000 0.901 68 K CB 1.706 33.511 32.500 -1.158 0.000 1.124 68 K HN 0.727 nan 8.250 nan 0.000 0.437 69 K N 2.201 122.622 120.400 0.035 0.000 2.464 69 K HA 0.250 4.570 4.320 -0.000 0.000 0.253 69 K C -0.652 176.083 176.600 0.225 0.000 0.933 69 K CA -0.554 55.810 56.287 0.129 0.000 0.801 69 K CB 0.989 33.519 32.500 0.050 0.000 1.271 69 K HN 0.448 nan 8.250 nan 0.000 0.430 70 N N 2.390 121.214 118.700 0.207 0.000 2.707 70 N HA -0.242 4.498 4.740 -0.000 0.000 0.253 70 N C 0.573 176.154 175.510 0.117 0.000 0.998 70 N CA 1.752 54.880 53.050 0.130 0.000 0.751 70 N CB -1.347 37.186 38.487 0.077 0.000 0.920 70 N HN 1.089 nan 8.380 nan 0.000 0.539 71 G N -1.146 107.740 108.800 0.143 0.000 2.217 71 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 71 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 71 G C -0.332 174.637 174.900 0.115 0.000 0.990 71 G CA 0.595 45.645 45.100 -0.083 0.000 0.627 71 G HN 0.840 nan 8.290 nan 0.000 0.522 72 D N -0.737 119.839 120.400 0.293 0.000 2.566 72 D HA 0.618 5.257 4.640 -0.000 0.000 0.254 72 D C -0.638 175.829 176.300 0.279 0.000 1.090 72 D CA -0.658 53.504 54.000 0.269 0.000 1.034 72 D CB 2.066 42.942 40.800 0.126 0.000 1.434 72 D HN 0.291 nan 8.370 nan 0.000 0.509 73 V N 0.220 120.260 119.914 0.210 0.000 2.513 73 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 73 V C -0.187 175.979 176.094 0.121 0.000 1.035 73 V CA -0.687 61.727 62.300 0.189 0.000 0.889 73 V CB 1.704 33.651 31.823 0.206 0.000 0.988 73 V HN 0.484 nan 8.190 nan 0.000 0.440 74 V N 2.954 122.937 119.914 0.116 0.000 2.577 74 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 74 V C -0.263 175.884 176.094 0.088 0.000 1.042 74 V CA -0.590 61.754 62.300 0.072 0.000 0.872 74 V CB 1.865 33.718 31.823 0.050 0.000 0.998 74 V HN 0.980 nan 8.190 nan 0.000 0.423 75 c N 4.177 122.798 118.600 0.036 0.000 2.452 75 c HA 0.822 5.392 4.570 -0.000 0.000 0.379 75 c C 1.196 175.299 174.090 0.023 0.000 1.275 75 c CA 0.297 56.636 56.329 0.016 0.000 2.056 75 c CB -0.006 42.452 42.510 -0.087 0.000 2.506 75 c HN 1.132 nan 8.230 nan 0.000 0.560 76 G N 0.922 109.754 108.800 0.053 0.000 3.247 76 G HA2 0.804 4.764 3.960 -0.000 0.000 0.226 76 G HA3 0.804 4.764 3.960 -0.000 0.000 0.226 76 G C -0.146 174.781 174.900 0.046 0.000 1.220 76 G CA 0.146 45.271 45.100 0.042 0.000 0.875 76 G HN 1.627 nan 8.290 nan 0.000 0.606 77 G N -1.003 107.822 108.800 0.043 0.000 2.755 77 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.686 77 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.686 77 G C -0.256 174.658 174.900 0.024 0.000 1.427 77 G CA 0.281 45.406 45.100 0.041 0.000 0.873 77 G HN 0.642 nan 8.290 nan 0.000 0.580 78 D N 0.093 120.506 120.400 0.021 0.000 2.402 78 D HA 0.071 4.711 4.640 -0.000 0.000 0.216 78 D C 0.709 177.015 176.300 0.010 0.000 1.128 78 D CA -0.107 53.900 54.000 0.011 0.000 0.833 78 D CB 0.321 41.126 40.800 0.008 0.000 0.971 78 D HN 0.363 nan 8.370 nan 0.000 0.503 79 N N 2.270 120.980 118.700 0.016 0.000 2.485 79 N HA 0.112 4.851 4.740 -0.000 0.000 0.243 79 N C -1.680 173.832 175.510 0.004 0.000 0.987 79 N CA -1.923 51.134 53.050 0.012 0.000 0.940 79 N CB 2.010 40.510 38.487 0.022 0.000 1.122 79 N HN -0.208 nan 8.380 nan 0.000 0.509 80 P HA -0.069 nan 4.420 nan 0.000 0.220 80 P C 1.452 178.735 177.300 -0.027 0.000 1.148 80 P CA 0.546 63.635 63.100 -0.018 0.000 0.803 80 P CB 0.236 31.925 31.700 -0.019 0.000 0.782 81 c N 0.145 118.732 118.600 -0.022 0.000 2.446 81 c HA 0.002 4.572 4.570 -0.000 0.000 0.277 81 c C 2.608 176.679 174.090 -0.032 0.000 1.275 81 c CA 1.001 57.310 56.329 -0.033 0.000 1.727 81 c CB -1.457 41.037 42.510 -0.028 0.000 2.010 81 c HN 0.142 nan 8.230 nan 0.000 0.486 82 K N 0.424 120.825 120.400 0.002 0.000 2.097 82 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 82 K C 2.235 178.837 176.600 0.003 0.000 1.050 82 K CA 1.268 57.584 56.287 0.048 0.000 0.938 82 K CB -0.205 32.357 32.500 0.104 0.000 0.718 82 K HN 0.495 nan 8.250 nan 0.000 0.442 83 K N 1.382 121.764 120.400 -0.030 0.000 2.097 83 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 83 K C 2.215 178.728 176.600 -0.144 0.000 1.050 83 K CA 1.306 57.539 56.287 -0.089 0.000 0.938 83 K CB 0.073 32.543 32.500 -0.050 0.000 0.718 83 K HN 0.100 nan 8.250 nan 0.000 0.442 84 Q N 0.670 120.404 119.800 -0.110 0.000 2.112 84 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 84 Q C 1.986 177.885 176.000 -0.168 0.000 0.987 84 Q CA 1.867 57.596 55.803 -0.122 0.000 0.858 84 Q CB -0.112 28.569 28.738 -0.095 0.000 0.905 84 Q HN 0.421 nan 8.270 nan 0.000 0.420 85 I N -0.157 120.306 120.570 -0.179 0.000 2.179 85 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 85 I C 2.782 178.689 176.117 -0.350 0.000 1.088 85 I CA 0.884 62.056 61.300 -0.214 0.000 1.357 85 I CB -0.499 37.452 38.000 -0.083 0.000 1.051 85 I HN 0.438 nan 8.210 nan 0.000 0.409 86 c N 1.181 119.384 118.600 -0.662 0.000 2.413 86 c HA -0.151 4.418 4.570 -0.000 0.000 0.277 86 c C 2.820 176.583 174.090 -0.545 0.000 1.265 86 c CA 1.125 56.727 56.329 -1.212 0.000 1.752 86 c CB -0.965 40.858 42.510 -1.144 0.000 1.998 86 c HN 0.440 nan 8.230 nan 0.000 0.489 87 E N -0.125 119.878 120.200 -0.328 0.000 2.106 87 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 87 E C 2.284 178.783 176.600 -0.169 0.000 0.984 87 E CA 1.452 57.731 56.400 -0.201 0.000 0.806 87 E CB -0.631 28.982 29.700 -0.145 0.000 0.750 87 E HN 0.771 nan 8.360 nan 0.000 0.458 88 c N 1.302 119.801 118.600 -0.169 0.000 2.413 88 c HA -0.151 4.419 4.570 -0.000 0.000 0.276 88 c C 2.282 176.305 174.090 -0.112 0.000 1.236 88 c CA 0.775 57.018 56.329 -0.143 0.000 1.735 88 c CB -0.777 41.661 42.510 -0.120 0.000 2.031 88 c HN 0.401 nan 8.230 nan 0.000 0.474 89 D N -0.062 120.240 120.400 -0.163 0.000 2.097 89 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 89 D C 2.343 178.593 176.300 -0.084 0.000 0.984 89 D CA 0.849 54.697 54.000 -0.255 0.000 0.826 89 D CB -0.548 40.171 40.800 -0.136 0.000 0.973 89 D HN 0.427 nan 8.370 nan 0.000 0.460 90 R N 0.785 121.222 120.500 -0.105 0.000 2.080 90 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 90 R C 2.168 178.422 176.300 -0.076 0.000 1.137 90 R CA 1.207 57.269 56.100 -0.062 0.000 0.943 90 R CB -0.469 29.782 30.300 -0.082 0.000 0.846 90 R HN 0.037 nan 8.270 nan 0.000 0.431 91 V N 1.151 121.006 119.914 -0.098 0.000 2.287 91 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 91 V C 2.564 178.558 176.094 -0.167 0.000 1.053 91 V CA 2.056 64.293 62.300 -0.105 0.000 1.027 91 V CB -0.894 30.874 31.823 -0.091 0.000 0.646 91 V HN 0.575 nan 8.190 nan 0.000 0.447 92 A N 0.630 123.328 122.820 -0.204 0.000 1.883 92 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 92 A C 2.548 179.660 177.584 -0.786 0.000 1.186 92 A CA 2.918 54.692 52.037 -0.439 0.000 0.624 92 A CB -1.212 17.562 19.000 -0.378 0.000 0.822 92 A HN 0.665 nan 8.150 nan 0.000 0.444 93 T N -1.519 112.792 114.554 -0.404 0.000 2.759 93 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 93 T C 1.877 176.452 174.700 -0.209 0.000 1.042 93 T CA 2.640 64.559 62.100 -0.301 0.000 1.140 93 T CB -1.441 67.423 68.868 -0.006 0.000 0.864 93 T HN 0.676 nan 8.240 nan 0.000 0.455 94 T N -1.157 113.307 114.554 -0.150 0.000 2.904 94 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 94 T C 2.314 176.965 174.700 -0.081 0.000 1.059 94 T CA 0.986 63.039 62.100 -0.077 0.000 1.137 94 T CB -1.337 67.502 68.868 -0.049 0.000 0.879 94 T HN 0.559 nan 8.240 nan 0.000 0.467 95 c N 0.480 118.988 118.600 -0.153 0.000 2.446 95 c HA 0.069 4.638 4.570 -0.000 0.000 0.277 95 c C 2.327 176.428 174.090 0.017 0.000 1.275 95 c CA 0.123 56.396 56.329 -0.094 0.000 1.727 95 c CB -1.959 40.474 42.510 -0.129 0.000 2.010 95 c HN 0.513 nan 8.230 nan 0.000 0.486 96 F N 1.595 121.485 119.950 -0.101 0.000 2.095 96 F HA -0.023 4.505 4.527 0.001 0.000 0.298 96 F C 2.547 178.278 175.800 -0.116 0.000 1.104 96 F CA 1.816 59.702 58.000 -0.190 0.000 1.232 96 F CB -1.547 37.084 39.000 -0.616 0.000 0.987 96 F HN 0.162 nan 8.300 nan 0.000 0.475 97 R N 0.975 121.520 120.500 0.075 0.000 2.091 97 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 97 R C 1.775 178.103 176.300 0.047 0.000 1.136 97 R CA 1.977 58.099 56.100 0.037 0.000 0.959 97 R CB -1.211 29.093 30.300 0.006 0.000 0.856 97 R HN 0.242 nan 8.270 nan 0.000 0.437 98 D N -0.736 119.690 120.400 0.044 0.000 2.219 98 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 98 D C 0.561 176.896 176.300 0.059 0.000 0.970 98 D CA 0.993 55.017 54.000 0.039 0.000 0.851 98 D CB -0.046 40.770 40.800 0.025 0.000 0.943 98 D HN 0.273 nan 8.370 nan 0.000 0.488 99 N N -0.257 118.499 118.700 0.093 0.000 2.204 99 N HA -0.020 4.720 4.740 -0.000 0.000 0.219 99 N C 1.029 176.621 175.510 0.137 0.000 1.151 99 N CA -0.058 53.059 53.050 0.112 0.000 0.867 99 N CB 0.666 39.232 38.487 0.132 0.000 1.043 99 N HN -0.030 nan 8.380 nan 0.000 0.516 100 K N 2.398 122.874 120.400 0.125 0.000 2.218 100 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 100 K C 1.084 177.751 176.600 0.111 0.000 1.046 100 K CA 1.396 57.758 56.287 0.125 0.000 0.933 100 K CB -0.346 32.192 32.500 0.064 0.000 0.728 100 K HN 0.368 nan 8.250 nan 0.000 0.454 101 D N -1.980 118.473 120.400 0.087 0.000 2.363 101 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 101 D C 0.884 177.239 176.300 0.091 0.000 0.994 101 D CA 1.185 55.228 54.000 0.072 0.000 0.890 101 D CB -0.094 40.735 40.800 0.048 0.000 0.906 101 D HN 0.244 nan 8.370 nan 0.000 0.530 102 T N -4.305 110.319 114.554 0.117 0.000 3.085 102 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 102 T C 0.196 174.998 174.700 0.171 0.000 1.019 102 T CA -0.779 61.395 62.100 0.123 0.000 0.910 102 T CB -0.908 68.021 68.868 0.102 0.000 1.059 102 T HN 0.165 nan 8.240 nan 0.000 0.542 103 Y N 3.182 123.518 120.300 0.060 0.000 2.721 103 Y HA 0.322 4.871 4.550 -0.001 0.000 0.329 103 Y C -0.201 175.765 175.900 0.110 0.000 1.211 103 Y CA -0.155 57.976 58.100 0.053 0.000 1.512 103 Y CB 0.270 38.670 38.460 -0.100 0.000 1.249 103 Y HN 0.171 nan 8.280 nan 0.000 0.549 104 D N 6.316 126.672 120.400 -0.074 0.000 2.696 104 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 104 D C 0.452 176.656 176.300 -0.160 0.000 1.188 104 D CA -0.470 53.507 54.000 -0.039 0.000 0.876 104 D CB 1.130 41.895 40.800 -0.058 0.000 1.334 104 D HN 0.783 nan 8.370 nan 0.000 0.540 105 I N 3.901 124.459 120.570 -0.020 0.000 2.700 105 I HA -0.162 4.008 4.170 -0.000 0.000 0.261 105 I C 2.157 178.270 176.117 -0.008 0.000 1.219 105 I CA 0.848 62.185 61.300 0.061 0.000 1.463 105 I CB 0.091 38.145 38.000 0.090 0.000 1.092 105 I HN 0.409 nan 8.210 nan 0.000 0.452 106 K N 0.401 120.667 120.400 -0.223 0.000 2.127 106 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 106 K C 1.329 177.672 176.600 -0.428 0.000 1.047 106 K CA 1.985 58.051 56.287 -0.368 0.000 0.927 106 K CB -0.206 31.900 32.500 -0.658 0.000 0.716 106 K HN 0.414 nan 8.250 nan 0.000 0.450 107 Y N -1.686 118.351 120.300 -0.438 0.000 2.457 107 Y HA 0.082 4.632 4.550 0.001 0.000 0.263 107 Y C 0.214 175.763 175.900 -0.585 0.000 1.164 107 Y CA -0.853 56.712 58.100 -0.891 0.000 1.274 107 Y CB -0.234 37.264 38.460 -1.603 0.000 1.097 107 Y HN 0.139 nan 8.280 nan 0.000 0.523 108 W N 1.278 122.428 121.300 -0.250 0.000 2.381 108 W HA 0.183 4.842 4.660 -0.002 0.000 0.321 108 W C -0.240 176.405 176.519 0.210 0.000 1.407 108 W CA -0.744 56.644 57.345 0.072 0.000 1.274 108 W CB -0.410 29.187 29.460 0.228 0.000 1.310 108 W HN 0.178 nan 8.180 nan 0.000 0.551 109 F N 4.938 124.823 119.950 -0.108 0.000 3.004 109 F HA -0.343 4.184 4.527 0.000 0.000 0.264 109 F C 0.263 176.050 175.800 -0.021 0.000 0.979 109 F CA 0.589 58.473 58.000 -0.194 0.000 0.896 109 F CB -2.160 36.539 39.000 -0.500 0.000 0.813 109 F HN 0.303 nan 8.300 nan 0.000 0.804 110 Y N 1.404 121.683 120.300 -0.035 0.000 2.526 110 Y HA 0.422 4.972 4.550 -0.001 0.000 0.330 110 Y C 1.187 177.071 175.900 -0.027 0.000 1.156 110 Y CA -0.146 57.939 58.100 -0.025 0.000 1.419 110 Y CB 0.462 38.899 38.460 -0.039 0.000 1.250 110 Y HN 0.239 nan 8.280 nan 0.000 0.540 111 G N 3.576 112.269 108.800 -0.179 0.000 2.554 111 G HA2 0.297 4.257 3.960 -0.000 0.000 0.238 111 G HA3 0.297 4.257 3.960 -0.000 0.000 0.238 111 G C 0.859 175.669 174.900 -0.150 0.000 1.259 111 G CA -0.081 44.933 45.100 -0.144 0.000 0.843 111 G HN 1.072 nan 8.290 nan 0.000 0.582 112 A N 1.702 124.470 122.820 -0.087 0.000 1.927 112 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 112 A C 2.251 179.772 177.584 -0.105 0.000 1.185 112 A CA 2.345 54.331 52.037 -0.084 0.000 0.639 112 A CB -0.459 18.504 19.000 -0.061 0.000 0.820 112 A HN 0.840 nan 8.150 nan 0.000 0.451 113 K N -0.437 119.894 120.400 -0.116 0.000 2.442 113 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 113 K C 0.962 177.471 176.600 -0.152 0.000 1.044 113 K CA 1.707 57.926 56.287 -0.112 0.000 0.948 113 K CB -0.520 31.921 32.500 -0.099 0.000 0.762 113 K HN 0.613 nan 8.250 nan 0.000 0.472 114 N N -0.492 118.055 118.700 -0.254 0.000 2.280 114 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 114 N C -0.352 175.072 175.510 -0.143 0.000 1.109 114 N CA -0.153 52.699 53.050 -0.330 0.000 0.855 114 N CB 0.504 38.443 38.487 -0.914 0.000 0.974 114 N HN 0.187 nan 8.380 nan 0.000 0.482 115 c N 0.553 119.105 118.600 -0.080 0.000 2.976 115 c HA 0.221 4.791 4.570 -0.000 0.000 0.274 115 c C 0.440 174.521 174.090 -0.015 0.000 1.487 115 c CA -0.498 55.829 56.329 -0.005 0.000 1.789 115 c CB -0.882 41.618 42.510 -0.016 0.000 2.771 115 c HN 0.347 nan 8.230 nan 0.000 0.551 116 Q N 2.800 122.585 119.800 -0.025 0.000 3.184 116 Q HA 0.147 4.487 4.340 -0.000 0.000 0.288 116 Q C 0.523 176.524 176.000 0.002 0.000 1.412 116 Q CA 0.616 56.410 55.803 -0.015 0.000 0.991 116 Q CB 0.150 28.873 28.738 -0.025 0.000 1.688 116 Q HN 0.719 nan 8.270 nan 0.000 0.554 117 E N -0.162 120.049 120.200 0.017 0.000 2.445 117 E HA 0.316 4.666 4.350 -0.000 0.000 0.273 117 E C -0.969 175.654 176.600 0.038 0.000 0.961 117 E CA -1.151 55.264 56.400 0.024 0.000 0.807 117 E CB 0.942 30.659 29.700 0.027 0.000 1.362 117 E HN 0.014 nan 8.360 nan 0.000 0.453 118 K N 0.589 121.011 120.400 0.037 0.000 2.489 118 K HA 0.098 4.418 4.320 -0.000 0.000 0.278 118 K C -0.469 176.174 176.600 0.071 0.000 1.000 118 K CA 0.199 56.514 56.287 0.046 0.000 1.012 118 K CB 0.398 32.919 32.500 0.035 0.000 0.903 118 K HN 0.417 nan 8.250 nan 0.000 0.485 119 S N 3.101 118.861 115.700 0.099 0.000 2.545 119 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 119 S C -0.374 174.316 174.600 0.149 0.000 1.299 119 S CA -0.628 57.673 58.200 0.169 0.000 1.048 119 S CB 1.126 64.455 63.200 0.216 0.000 0.938 119 S HN 0.641 nan 8.310 nan 0.000 0.496 120 E N 3.859 124.149 120.200 0.150 0.000 2.376 120 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 120 E C -2.138 174.615 176.600 0.255 0.000 1.009 120 E CA -1.512 54.929 56.400 0.068 0.000 0.902 120 E CB 0.428 29.976 29.700 -0.254 0.000 0.972 120 E HN 0.254 nan 8.360 nan 0.000 0.439 121 P HA 0.115 nan 4.420 nan 0.000 0.281 121 P C -0.283 177.162 177.300 0.242 0.000 1.249 121 P CA -0.586 62.626 63.100 0.187 0.000 0.810 121 P CB 0.881 32.641 31.700 0.099 0.000 1.008 122 c N 0.000 118.660 118.600 0.101 0.000 2.653 122 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 122 c CA 0.000 56.331 56.329 0.004 0.000 1.963 122 c CB 0.000 42.436 42.510 -0.123 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568