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 1g1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.394 176.519 -0.208 0.000 1.175 1 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 1 W CB 0.000 29.563 29.460 0.172 0.000 1.126 2 T N -0.297 114.352 114.554 0.159 0.000 2.889 2 T HA 0.612 4.970 4.350 0.012 0.000 0.291 2 T C -0.851 173.690 174.700 -0.265 0.000 0.995 2 T CA -0.079 61.945 62.100 -0.128 0.000 1.092 2 T CB 1.155 69.969 68.868 -0.089 0.000 0.954 2 T HN 0.311 nan 8.240 nan 0.000 0.506 3 Y N 1.533 121.640 120.300 -0.323 0.000 2.352 3 Y HA 0.498 5.057 4.550 0.015 0.000 0.326 3 Y C 0.855 176.412 175.900 -0.571 0.000 1.166 3 Y CA -1.017 56.910 58.100 -0.288 0.000 1.182 3 Y CB 1.007 39.447 38.460 -0.034 0.000 1.216 3 Y HN 0.719 nan 8.280 nan 0.000 0.474 4 H N 2.377 121.522 119.070 0.126 0.000 3.029 4 H HA 0.257 4.818 4.556 0.009 0.000 0.358 4 H C -1.582 173.860 175.328 0.190 0.000 1.129 4 H CA -0.821 55.210 56.048 -0.029 0.000 1.230 4 H CB 1.880 31.225 29.762 -0.695 0.000 1.827 4 H HN 0.697 nan 8.280 nan 0.000 0.530 5 Y N -0.066 120.392 120.300 0.264 0.000 2.512 5 Y HA 0.589 5.147 4.550 0.013 0.000 0.348 5 Y C -0.428 175.557 175.900 0.141 0.000 0.990 5 Y CA -1.114 57.127 58.100 0.235 0.000 1.033 5 Y CB 1.415 40.105 38.460 0.383 0.000 1.259 5 Y HN 0.478 nan 8.280 nan 0.000 0.461 6 S N 0.294 115.987 115.700 -0.012 0.000 2.525 6 S HA 0.210 4.687 4.470 0.012 0.000 0.278 6 S C 0.954 175.550 174.600 -0.006 0.000 1.234 6 S CA 0.022 58.047 58.200 -0.292 0.000 1.058 6 S CB 1.250 63.916 63.200 -0.890 0.000 0.983 6 S HN 1.131 nan 8.310 nan 0.000 0.495 7 T N 0.476 115.030 114.554 -0.001 0.000 2.995 7 T HA 0.077 4.435 4.350 0.012 0.000 0.269 7 T C 0.315 174.975 174.700 -0.066 0.000 1.091 7 T CA 0.640 62.795 62.100 0.091 0.000 1.128 7 T CB -0.409 68.510 68.868 0.086 0.000 0.891 7 T HN 0.626 nan 8.240 nan 0.000 0.492 8 K N 1.217 121.416 120.400 -0.335 0.000 2.164 8 K HA 0.715 5.042 4.320 0.012 0.000 0.258 8 K C -0.589 175.201 176.600 -1.351 0.000 0.951 8 K CA -0.583 55.272 56.287 -0.720 0.000 0.844 8 K CB 1.795 33.888 32.500 -0.678 0.000 1.099 8 K HN 0.262 nan 8.250 nan 0.000 0.435 9 A N 2.923 124.902 122.820 -1.401 0.000 2.366 9 A HA 0.457 4.784 4.320 0.012 0.000 0.272 9 A C -1.154 175.939 177.584 -0.818 0.000 1.135 9 A CA 0.016 51.287 52.037 -1.277 0.000 0.804 9 A CB -0.087 18.306 19.000 -1.011 0.000 1.064 9 A HN 0.588 nan 8.150 nan 0.000 0.499 10 Y N 0.370 120.526 120.300 -0.240 0.000 2.634 10 Y HA 0.506 5.063 4.550 0.012 0.000 0.340 10 Y C 0.970 176.941 175.900 0.118 0.000 1.058 10 Y CA -0.655 57.406 58.100 -0.065 0.000 1.081 10 Y CB 1.302 39.723 38.460 -0.064 0.000 1.295 10 Y HN 0.798 nan 8.280 nan 0.000 0.487 11 S N -0.395 115.492 115.700 0.311 0.000 2.573 11 S HA -0.117 4.361 4.470 0.012 0.000 0.277 11 S C 0.723 175.485 174.600 0.270 0.000 1.346 11 S CA -0.477 57.903 58.200 0.301 0.000 1.034 11 S CB 0.276 63.575 63.200 0.165 0.000 0.879 11 S HN 0.881 nan 8.310 nan 0.000 0.528 12 W N 3.278 124.546 121.300 -0.054 0.000 2.321 12 W HA -0.197 4.472 4.660 0.014 0.000 0.285 12 W C 1.846 178.218 176.519 -0.245 0.000 1.213 12 W CA 1.924 58.941 57.345 -0.546 0.000 1.205 12 W CB -0.324 28.567 29.460 -0.949 0.000 1.134 12 W HN 0.772 nan 8.180 nan 0.000 0.549 13 N N -0.027 118.688 118.700 0.025 0.000 2.176 13 N HA -0.114 4.633 4.740 0.012 0.000 0.187 13 N C 1.841 177.261 175.510 -0.151 0.000 1.043 13 N CA 1.819 54.825 53.050 -0.074 0.000 0.851 13 N CB -0.813 37.709 38.487 0.058 0.000 1.018 13 N HN 0.135 nan 8.380 nan 0.000 0.436 14 I N 1.565 122.087 120.570 -0.080 0.000 2.381 14 I HA -0.280 3.897 4.170 0.012 0.000 0.255 14 I C 2.007 178.025 176.117 -0.165 0.000 1.140 14 I CA 0.872 62.083 61.300 -0.148 0.000 1.404 14 I CB -0.221 37.679 38.000 -0.167 0.000 1.075 14 I HN 0.074 nan 8.210 nan 0.000 0.433 15 S N 0.214 115.855 115.700 -0.099 0.000 2.345 15 S HA -0.165 4.312 4.470 0.012 0.000 0.219 15 S C 2.048 176.553 174.600 -0.158 0.000 1.031 15 S CA 0.934 59.101 58.200 -0.056 0.000 0.984 15 S CB -0.324 62.867 63.200 -0.015 0.000 0.874 15 S HN 0.413 nan 8.310 nan 0.000 0.451 16 R N 1.600 121.849 120.500 -0.419 0.000 2.193 16 R HA -0.104 4.244 4.340 0.012 0.000 0.229 16 R C 2.385 178.579 176.300 -0.176 0.000 1.110 16 R CA 1.451 57.316 56.100 -0.392 0.000 0.988 16 R CB -0.312 29.574 30.300 -0.691 0.000 0.871 16 R HN 0.413 nan 8.270 nan 0.000 0.458 17 K N 0.049 120.361 120.400 -0.148 0.000 2.001 17 K HA -0.203 4.125 4.320 0.012 0.000 0.208 17 K C 1.735 178.305 176.600 -0.049 0.000 1.048 17 K CA 1.488 57.713 56.287 -0.103 0.000 0.932 17 K CB -1.424 31.003 32.500 -0.121 0.000 0.715 17 K HN 0.396 nan 8.250 nan 0.000 0.437 18 Y N 0.806 121.013 120.300 -0.155 0.000 2.181 18 Y HA -0.309 4.248 4.550 0.012 0.000 0.284 18 Y C 2.456 178.314 175.900 -0.071 0.000 1.179 18 Y CA 1.604 59.637 58.100 -0.112 0.000 1.179 18 Y CB -0.707 37.737 38.460 -0.027 0.000 0.973 18 Y HN 0.388 nan 8.280 nan 0.000 0.519 19 c N -0.045 118.713 118.600 0.263 0.000 2.466 19 c HA -0.154 4.424 4.570 0.012 0.000 0.278 19 c C 2.536 176.658 174.090 0.052 0.000 1.288 19 c CA 1.200 57.689 56.329 0.267 0.000 1.722 19 c CB -1.029 41.602 42.510 0.203 0.000 2.017 19 c HN 0.604 nan 8.230 nan 0.000 0.488 20 Q N 0.681 120.462 119.800 -0.031 0.000 2.230 20 Q HA -0.089 4.259 4.340 0.012 0.000 0.202 20 Q C 1.542 177.458 176.000 -0.139 0.000 0.963 20 Q CA 1.119 56.877 55.803 -0.075 0.000 0.866 20 Q CB -0.288 28.412 28.738 -0.063 0.000 0.931 20 Q HN 0.771 nan 8.270 nan 0.000 0.452 21 N N 0.042 118.620 118.700 -0.204 0.000 2.333 21 N HA 0.000 4.748 4.740 0.012 0.000 0.178 21 N C 1.606 176.898 175.510 -0.362 0.000 1.018 21 N CA 0.347 53.246 53.050 -0.252 0.000 0.882 21 N CB 0.219 38.546 38.487 -0.267 0.000 0.984 21 N HN 0.081 nan 8.380 nan 0.000 0.434 22 R N -0.832 119.325 120.500 -0.571 0.000 2.167 22 R HA 0.136 4.484 4.340 0.012 0.000 0.201 22 R C 0.290 176.047 176.300 -0.905 0.000 1.024 22 R CA 0.691 56.244 56.100 -0.912 0.000 1.053 22 R CB 0.318 29.664 30.300 -1.590 0.000 0.987 22 R HN 0.186 nan 8.270 nan 0.000 0.493 23 Y N -1.474 118.716 120.300 -0.183 0.000 3.288 23 Y HA 0.322 4.877 4.550 0.009 0.000 0.283 23 Y C 1.813 177.614 175.900 -0.164 0.000 1.866 23 Y CA -0.532 57.466 58.100 -0.171 0.000 0.808 23 Y CB -0.148 38.216 38.460 -0.160 0.000 1.331 23 Y HN -0.345 nan 8.280 nan 0.000 0.664 24 T N -1.094 113.435 114.554 -0.043 0.000 3.082 24 T HA 0.172 4.529 4.350 0.012 0.000 0.235 24 T C -0.311 174.308 174.700 -0.136 0.000 0.991 24 T CA 0.913 62.903 62.100 -0.183 0.000 1.220 24 T CB 0.342 68.941 68.868 -0.448 0.000 0.909 24 T HN 0.485 nan 8.240 nan 0.000 0.424 25 D N -1.200 119.081 120.400 -0.198 0.000 2.827 25 D HA 0.176 4.823 4.640 0.012 0.000 0.336 25 D C -1.358 175.051 176.300 0.182 0.000 1.374 25 D CA -0.542 53.483 54.000 0.042 0.000 0.794 25 D CB 0.682 41.577 40.800 0.157 0.000 1.364 25 D HN 0.017 nan 8.370 nan 0.000 0.464 26 L N 1.565 122.913 121.223 0.209 0.000 2.578 26 L HA 0.065 4.412 4.340 0.012 0.000 0.279 26 L C 1.060 178.146 176.870 0.361 0.000 1.227 26 L CA -0.298 54.683 54.840 0.234 0.000 0.900 26 L CB 0.234 42.380 42.059 0.145 0.000 1.144 26 L HN 0.265 nan 8.230 nan 0.000 0.496 27 V N 1.779 121.845 119.914 0.254 0.000 2.752 27 V HA 0.236 4.364 4.120 0.012 0.000 0.306 27 V C 0.507 176.421 176.094 -0.299 0.000 1.099 27 V CA -0.327 61.923 62.300 -0.084 0.000 1.240 27 V CB 0.342 32.024 31.823 -0.236 0.000 0.887 27 V HN 0.820 nan 8.190 nan 0.000 0.499 28 A N 6.442 128.750 122.820 -0.854 0.000 2.303 28 A HA 0.797 5.125 4.320 0.012 0.000 0.320 28 A C -0.276 176.727 177.584 -0.969 0.000 1.192 28 A CA -0.861 50.709 52.037 -0.778 0.000 0.821 28 A CB 0.666 19.312 19.000 -0.589 0.000 1.188 28 A HN 0.925 nan 8.150 nan 0.000 0.492 29 I N 1.587 121.363 120.570 -1.324 0.000 2.532 29 I HA 0.215 4.392 4.170 0.012 0.000 0.292 29 I C 1.053 176.873 176.117 -0.495 0.000 1.014 29 I CA 0.049 60.968 61.300 -0.635 0.000 1.340 29 I CB 1.710 39.583 38.000 -0.211 0.000 1.422 29 I HN 0.923 nan 8.210 nan 0.000 0.528 30 Q N 2.699 122.457 119.800 -0.070 0.000 2.586 30 Q HA 0.147 4.495 4.340 0.012 0.000 0.243 30 Q C -0.644 175.377 176.000 0.034 0.000 0.846 30 Q CA 0.149 55.940 55.803 -0.021 0.000 0.959 30 Q CB 0.750 29.495 28.738 0.011 0.000 1.227 30 Q HN 0.841 nan 8.270 nan 0.000 0.611 31 N N -1.863 116.869 118.700 0.052 0.000 2.610 31 N HA 0.189 4.937 4.740 0.012 0.000 0.264 31 N C -0.299 175.236 175.510 0.042 0.000 1.348 31 N CA -0.675 52.399 53.050 0.039 0.000 0.819 31 N CB 0.849 39.349 38.487 0.022 0.000 1.521 31 N HN -0.321 nan 8.380 nan 0.000 0.497 32 K N 0.270 120.677 120.400 0.011 0.000 2.211 32 K HA -0.108 4.219 4.320 0.012 0.000 0.204 32 K C 0.596 177.213 176.600 0.029 0.000 1.047 32 K CA 1.071 57.357 56.287 -0.003 0.000 0.935 32 K CB -0.611 31.872 32.500 -0.029 0.000 0.728 32 K HN 0.519 nan 8.250 nan 0.000 0.452 33 N N 1.644 120.366 118.700 0.037 0.000 2.036 33 N HA -0.173 4.575 4.740 0.012 0.000 0.195 33 N C 1.649 177.221 175.510 0.104 0.000 1.037 33 N CA 1.590 54.672 53.050 0.053 0.000 0.855 33 N CB -0.169 38.336 38.487 0.030 0.000 1.033 33 N HN 0.433 nan 8.380 nan 0.000 0.423 34 E N 0.480 120.759 120.200 0.131 0.000 2.047 34 E HA -0.115 4.243 4.350 0.012 0.000 0.191 34 E C 2.088 178.791 176.600 0.172 0.000 0.987 34 E CA 0.723 57.260 56.400 0.228 0.000 0.799 34 E CB -0.364 29.519 29.700 0.305 0.000 0.752 34 E HN 0.372 nan 8.360 nan 0.000 0.449 35 I N 1.904 122.536 120.570 0.103 0.000 2.236 35 I HA -0.320 3.857 4.170 0.012 0.000 0.249 35 I C 2.351 178.498 176.117 0.051 0.000 1.102 35 I CA 1.631 62.969 61.300 0.063 0.000 1.365 35 I CB -0.418 37.600 38.000 0.029 0.000 1.051 35 I HN 0.133 nan 8.210 nan 0.000 0.420 36 D N 0.231 120.676 120.400 0.076 0.000 2.088 36 D HA -0.291 4.357 4.640 0.012 0.000 0.196 36 D C 2.152 178.520 176.300 0.113 0.000 0.983 36 D CA 1.562 55.608 54.000 0.076 0.000 0.846 36 D CB -0.342 40.509 40.800 0.085 0.000 0.992 36 D HN 0.246 nan 8.370 nan 0.000 0.448 37 Y N 0.906 121.230 120.300 0.040 0.000 2.038 37 Y HA -0.330 4.226 4.550 0.010 0.000 0.266 37 Y C 2.206 178.116 175.900 0.018 0.000 1.220 37 Y CA 1.937 60.074 58.100 0.063 0.000 1.107 37 Y CB -0.766 37.789 38.460 0.157 0.000 0.932 37 Y HN 0.116 nan 8.280 nan 0.000 0.500 38 L N -0.431 120.832 121.223 0.067 0.000 1.963 38 L HA -0.360 3.988 4.340 0.012 0.000 0.220 38 L C 2.365 179.121 176.870 -0.190 0.000 1.076 38 L CA 2.063 56.813 54.840 -0.151 0.000 0.772 38 L CB -1.007 40.922 42.059 -0.217 0.000 0.892 38 L HN 0.282 nan 8.230 nan 0.000 0.435 39 N N -0.069 118.561 118.700 -0.116 0.000 2.132 39 N HA -0.223 4.525 4.740 0.012 0.000 0.191 39 N C 1.713 177.156 175.510 -0.113 0.000 1.015 39 N CA 1.563 54.555 53.050 -0.097 0.000 0.864 39 N CB 0.045 38.509 38.487 -0.039 0.000 1.006 39 N HN 0.318 nan 8.380 nan 0.000 0.430 40 K N -0.105 120.225 120.400 -0.118 0.000 1.991 40 K HA -0.060 4.268 4.320 0.012 0.000 0.207 40 K C 2.128 178.611 176.600 -0.194 0.000 1.045 40 K CA 1.789 57.995 56.287 -0.134 0.000 0.937 40 K CB -0.983 31.450 32.500 -0.112 0.000 0.720 40 K HN 0.278 nan 8.250 nan 0.000 0.438 41 V N 0.633 120.364 119.914 -0.306 0.000 2.379 41 V HA -0.018 4.110 4.120 0.012 0.000 0.245 41 V C 1.453 177.421 176.094 -0.210 0.000 1.044 41 V CA 0.628 62.754 62.300 -0.289 0.000 1.036 41 V CB -0.947 30.624 31.823 -0.420 0.000 0.664 41 V HN 0.099 nan 8.190 nan 0.000 0.453 42 L N 3.436 124.501 121.223 -0.263 0.000 2.455 42 L HA 0.281 4.628 4.340 0.012 0.000 0.272 42 L C -1.725 174.956 176.870 -0.315 0.000 1.174 42 L CA -1.513 53.114 54.840 -0.355 0.000 0.869 42 L CB 0.135 41.879 42.059 -0.526 0.000 1.130 42 L HN 0.201 nan 8.230 nan 0.000 0.474 43 P HA -0.089 nan 4.420 nan 0.000 0.272 43 P C -1.263 175.807 177.300 -0.383 0.000 1.240 43 P CA -0.208 62.674 63.100 -0.363 0.000 0.791 43 P CB 0.516 31.934 31.700 -0.469 0.000 0.978 44 Y N 1.685 121.731 120.300 -0.422 0.000 2.327 44 Y HA 0.354 4.912 4.550 0.012 0.000 0.336 44 Y C -1.071 174.539 175.900 -0.482 0.000 1.035 44 Y CA -0.232 57.670 58.100 -0.330 0.000 1.165 44 Y CB 0.289 38.632 38.460 -0.195 0.000 1.181 44 Y HN 0.200 nan 8.280 nan 0.000 0.494 45 Y N 3.767 123.478 120.300 -0.983 0.000 2.350 45 Y HA 0.201 4.758 4.550 0.012 0.000 0.338 45 Y C 1.361 176.440 175.900 -1.368 0.000 0.961 45 Y CA -0.918 56.595 58.100 -0.977 0.000 1.100 45 Y CB 2.050 40.033 38.460 -0.796 0.000 1.179 45 Y HN 0.749 nan 8.280 nan 0.000 0.454 46 S N -0.341 114.832 115.700 -0.878 0.000 2.402 46 S HA -0.203 4.274 4.470 0.012 0.000 0.233 46 S C 1.655 175.887 174.600 -0.613 0.000 1.030 46 S CA 1.822 59.632 58.200 -0.651 0.000 1.003 46 S CB -0.279 62.807 63.200 -0.190 0.000 0.813 46 S HN 0.588 nan 8.310 nan 0.000 0.477 47 S N 0.142 115.606 115.700 -0.394 0.000 2.522 47 S HA 0.253 4.730 4.470 0.012 0.000 0.227 47 S C -0.180 174.329 174.600 -0.152 0.000 0.986 47 S CA -0.146 57.915 58.200 -0.232 0.000 0.929 47 S CB -0.556 62.531 63.200 -0.189 0.000 0.769 47 S HN 0.553 nan 8.310 nan 0.000 0.529 48 Y N -1.024 119.274 120.300 -0.002 0.000 2.502 48 Y HA -0.303 4.254 4.550 0.012 0.000 0.293 48 Y C -0.154 175.851 175.900 0.176 0.000 1.693 48 Y CA -0.142 58.038 58.100 0.133 0.000 1.424 48 Y CB -0.948 37.547 38.460 0.057 0.000 2.066 48 Y HN 0.140 nan 8.280 nan 0.000 0.254 49 Y N -1.720 118.636 120.300 0.093 0.000 2.567 49 Y HA 0.489 5.046 4.550 0.011 0.000 0.333 49 Y C -0.269 175.656 175.900 0.042 0.000 1.106 49 Y CA -1.932 56.193 58.100 0.043 0.000 1.157 49 Y CB 0.940 39.459 38.460 0.100 0.000 1.277 49 Y HN 0.482 nan 8.280 nan 0.000 0.490 50 W N 3.672 125.129 121.300 0.262 0.000 2.390 50 W HA 0.661 5.328 4.660 0.011 0.000 0.312 50 W C -0.323 176.300 176.519 0.173 0.000 1.123 50 W CA -0.590 56.886 57.345 0.219 0.000 1.202 50 W CB 1.204 30.807 29.460 0.239 0.000 1.251 50 W HN 0.318 nan 8.180 nan 0.000 0.511 51 I N 0.173 120.988 120.570 0.408 0.000 2.750 51 I HA 0.759 4.937 4.170 0.012 0.000 0.308 51 I C 0.771 177.057 176.117 0.281 0.000 1.016 51 I CA -1.180 60.248 61.300 0.213 0.000 1.098 51 I CB 1.687 39.672 38.000 -0.025 0.000 1.279 51 I HN 0.537 nan 8.210 nan 0.000 0.454 52 G N 5.234 114.216 108.800 0.302 0.000 3.003 52 G HA2 0.393 4.360 3.960 0.012 0.000 0.266 52 G HA3 0.393 4.360 3.960 0.012 0.000 0.266 52 G C -0.426 174.701 174.900 0.378 0.000 0.755 52 G CA 0.047 45.376 45.100 0.382 0.000 2.061 52 G HN 0.615 nan 8.290 nan 0.000 0.599 53 I N -0.123 120.505 120.570 0.095 0.000 2.752 53 I HA 0.623 4.801 4.170 0.012 0.000 0.295 53 I C -1.279 174.825 176.117 -0.022 0.000 1.219 53 I CA -1.150 60.002 61.300 -0.246 0.000 1.030 53 I CB 2.094 39.460 38.000 -1.056 0.000 1.259 53 I HN 0.116 nan 8.210 nan 0.000 0.423 54 R N 4.294 124.779 120.500 -0.024 0.000 2.817 54 R HA 0.459 4.806 4.340 0.012 0.000 0.268 54 R C -1.440 174.690 176.300 -0.285 0.000 1.027 54 R CA -1.015 55.013 56.100 -0.121 0.000 0.928 54 R CB 1.701 31.874 30.300 -0.211 0.000 1.228 54 R HN 0.491 nan 8.270 nan 0.000 0.469 55 K N 2.192 122.206 120.400 -0.644 0.000 2.334 55 K HA 0.322 4.649 4.320 0.012 0.000 0.265 55 K C -1.022 175.294 176.600 -0.474 0.000 1.039 55 K CA -0.428 55.350 56.287 -0.850 0.000 0.920 55 K CB 0.455 32.035 32.500 -1.532 0.000 1.160 55 K HN 0.346 nan 8.250 nan 0.000 0.451 56 N N 3.478 121.992 118.700 -0.310 0.000 2.430 56 N HA 0.220 4.968 4.740 0.012 0.000 0.292 56 N C -0.255 175.146 175.510 -0.182 0.000 1.051 56 N CA -0.280 52.653 53.050 -0.195 0.000 0.917 56 N CB 1.117 39.537 38.487 -0.112 0.000 1.164 56 N HN 0.737 nan 8.380 nan 0.000 0.484 57 N N 1.210 119.819 118.700 -0.152 0.000 1.404 57 N HA -0.283 4.465 4.740 0.012 0.000 0.158 57 N C 0.213 175.623 175.510 -0.167 0.000 0.802 57 N CA 1.304 54.281 53.050 -0.122 0.000 1.056 57 N CB -0.579 37.859 38.487 -0.082 0.000 1.314 57 N HN 0.653 nan 8.380 nan 0.000 0.482 58 K N 0.267 120.582 120.400 -0.142 0.000 2.438 58 K HA 0.244 4.572 4.320 0.012 0.000 0.206 58 K C -0.891 175.615 176.600 -0.157 0.000 1.081 58 K CA 0.260 56.452 56.287 -0.158 0.000 1.053 58 K CB 0.603 33.059 32.500 -0.073 0.000 0.908 58 K HN 0.459 nan 8.250 nan 0.000 0.556 59 T N 1.063 115.535 114.554 -0.137 0.000 2.743 59 T HA 0.202 4.560 4.350 0.012 0.000 0.293 59 T C -0.740 173.889 174.700 -0.117 0.000 0.945 59 T CA -0.404 61.669 62.100 -0.044 0.000 1.030 59 T CB 0.244 69.115 68.868 0.006 0.000 0.912 59 T HN 0.100 nan 8.240 nan 0.000 0.483 60 W N 2.863 124.163 121.300 0.001 0.000 2.253 60 W HA 0.391 5.058 4.660 0.012 0.000 0.322 60 W C 0.548 176.965 176.519 -0.170 0.000 1.342 60 W CA -0.217 57.082 57.345 -0.076 0.000 1.218 60 W CB 0.417 29.864 29.460 -0.022 0.000 1.205 60 W HN 0.459 nan 8.180 nan 0.000 0.551 61 T N 2.416 116.938 114.554 -0.054 0.000 2.893 61 T HA 0.272 4.629 4.350 0.012 0.000 0.293 61 T C -1.276 173.311 174.700 -0.187 0.000 1.027 61 T CA -0.891 61.150 62.100 -0.097 0.000 0.988 61 T CB 0.742 69.615 68.868 0.008 0.000 1.043 61 T HN 0.182 nan 8.240 nan 0.000 0.461 62 W N 2.448 123.826 121.300 0.131 0.000 2.345 62 W HA 0.376 5.045 4.660 0.014 0.000 0.308 62 W C 1.646 178.243 176.519 0.129 0.000 1.273 62 W CA -0.921 56.489 57.345 0.109 0.000 1.243 62 W CB 0.311 29.819 29.460 0.080 0.000 1.260 62 W HN 0.594 nan 8.180 nan 0.000 0.509 63 V N 1.587 121.697 119.914 0.327 0.000 3.241 63 V HA 0.004 4.131 4.120 0.012 0.000 0.269 63 V C 1.306 177.559 176.094 0.266 0.000 1.151 63 V CA 2.090 64.550 62.300 0.267 0.000 1.158 63 V CB -0.729 31.262 31.823 0.279 0.000 0.764 63 V HN 0.782 nan 8.190 nan 0.000 0.508 64 G N 0.915 109.911 108.800 0.327 0.000 2.742 64 G HA2 -0.011 3.957 3.960 0.012 0.000 0.204 64 G HA3 -0.011 3.957 3.960 0.012 0.000 0.204 64 G C 1.543 176.632 174.900 0.315 0.000 1.126 64 G CA 0.944 46.251 45.100 0.344 0.000 0.829 64 G HN 0.563 nan 8.290 nan 0.000 0.574 65 T N -1.222 113.511 114.554 0.299 0.000 2.985 65 T HA 0.100 4.457 4.350 0.012 0.000 0.266 65 T C 1.533 176.370 174.700 0.229 0.000 1.076 65 T CA 1.459 63.708 62.100 0.247 0.000 1.135 65 T CB 0.049 69.038 68.868 0.201 0.000 0.890 65 T HN 0.190 nan 8.240 nan 0.000 0.480 66 K N -0.034 120.523 120.400 0.261 0.000 3.553 66 K HA -0.121 4.207 4.320 0.012 0.000 0.303 66 K C 0.026 176.757 176.600 0.218 0.000 1.327 66 K CA 0.960 57.372 56.287 0.210 0.000 0.983 66 K CB -1.633 30.960 32.500 0.155 0.000 1.275 66 K HN 0.583 nan 8.250 nan 0.000 0.453 67 K N -0.025 120.546 120.400 0.285 0.000 2.132 67 K HA 0.536 4.863 4.320 0.012 0.000 0.240 67 K C 0.285 177.101 176.600 0.360 0.000 1.036 67 K CA 0.154 56.617 56.287 0.292 0.000 0.888 67 K CB 0.624 33.289 32.500 0.276 0.000 1.071 67 K HN 0.199 nan 8.250 nan 0.000 0.502 68 A N 0.883 123.887 122.820 0.307 0.000 2.320 68 A HA 0.382 4.709 4.320 0.012 0.000 0.334 68 A C -0.912 176.894 177.584 0.370 0.000 1.147 68 A CA -0.732 51.465 52.037 0.266 0.000 0.820 68 A CB 0.708 19.819 19.000 0.184 0.000 1.218 68 A HN 0.524 nan 8.150 nan 0.000 0.482 69 L N 1.803 123.220 121.223 0.323 0.000 2.490 69 L HA 0.370 4.718 4.340 0.012 0.000 0.274 69 L C 0.943 178.013 176.870 0.333 0.000 1.201 69 L CA 1.150 56.242 54.840 0.421 0.000 0.869 69 L CB 0.405 42.654 42.059 0.316 0.000 1.123 69 L HN 0.897 nan 8.230 nan 0.000 0.484 70 T N 0.455 115.211 114.554 0.336 0.000 2.950 70 T HA 0.358 4.715 4.350 0.012 0.000 0.288 70 T C 0.867 175.671 174.700 0.173 0.000 1.035 70 T CA -0.821 61.410 62.100 0.217 0.000 1.028 70 T CB 0.888 69.862 68.868 0.177 0.000 1.109 70 T HN 0.519 nan 8.240 nan 0.000 0.514 71 N N 0.187 118.959 118.700 0.119 0.000 2.512 71 N HA -0.034 4.713 4.740 0.012 0.000 0.183 71 N C 1.225 176.765 175.510 0.050 0.000 1.073 71 N CA 0.564 53.662 53.050 0.080 0.000 0.911 71 N CB -0.074 38.452 38.487 0.064 0.000 0.964 71 N HN 0.626 nan 8.380 nan 0.000 0.447 72 E N 0.499 120.738 120.200 0.065 0.000 2.086 72 E HA 0.108 4.466 4.350 0.012 0.000 0.190 72 E C 1.827 178.451 176.600 0.041 0.000 0.975 72 E CA 0.813 57.239 56.400 0.042 0.000 0.813 72 E CB -0.194 29.535 29.700 0.048 0.000 0.768 72 E HN 0.273 nan 8.360 nan 0.000 0.457 73 A N 0.727 123.614 122.820 0.112 0.000 1.903 73 A HA -0.034 4.293 4.320 0.012 0.000 0.213 73 A C 1.119 178.723 177.584 0.033 0.000 1.185 73 A CA 0.081 52.232 52.037 0.191 0.000 0.628 73 A CB -0.231 19.023 19.000 0.423 0.000 0.830 73 A HN 0.096 nan 8.150 nan 0.000 0.446 74 E N 0.833 121.052 120.200 0.031 0.000 2.900 74 E HA -0.158 4.199 4.350 0.012 0.000 0.259 74 E C -0.745 175.499 176.600 -0.593 0.000 0.918 74 E CA 0.795 57.076 56.400 -0.199 0.000 0.960 74 E CB -0.095 29.601 29.700 -0.008 0.000 0.908 74 E HN 0.423 nan 8.360 nan 0.000 0.511 75 N N 4.195 122.155 118.700 -1.234 0.000 2.423 75 N HA 0.088 4.835 4.740 0.012 0.000 0.262 75 N C -1.403 173.529 175.510 -0.963 0.000 1.467 75 N CA -0.383 51.991 53.050 -1.126 0.000 0.847 75 N CB 0.011 37.665 38.487 -1.389 0.000 1.394 75 N HN 0.344 nan 8.380 nan 0.000 0.495 76 W N 2.023 123.052 121.300 -0.450 0.000 2.314 76 W HA 0.288 4.956 4.660 0.014 0.000 0.339 76 W C 1.306 177.756 176.519 -0.116 0.000 1.293 76 W CA -0.407 56.829 57.345 -0.181 0.000 1.288 76 W CB 0.408 29.805 29.460 -0.105 0.000 1.186 76 W HN 0.122 nan 8.180 nan 0.000 0.566 77 A N 2.856 125.861 122.820 0.308 0.000 2.433 77 A HA -0.018 4.309 4.320 0.012 0.000 0.250 77 A C 0.045 177.719 177.584 0.150 0.000 1.113 77 A CA -0.319 51.849 52.037 0.219 0.000 0.794 77 A CB 0.077 19.304 19.000 0.378 0.000 1.067 77 A HN 0.577 nan 8.150 nan 0.000 0.510 78 D N 0.629 121.074 120.400 0.076 0.000 2.412 78 D HA 0.205 4.853 4.640 0.012 0.000 0.257 78 D C 0.735 177.063 176.300 0.047 0.000 1.217 78 D CA 1.285 55.312 54.000 0.044 0.000 0.897 78 D CB -0.080 40.726 40.800 0.011 0.000 1.132 78 D HN 0.627 nan 8.370 nan 0.000 0.493 79 N N 0.406 119.124 118.700 0.031 0.000 2.926 79 N HA -0.154 4.593 4.740 0.012 0.000 0.192 79 N C -0.482 175.008 175.510 -0.035 0.000 1.055 79 N CA 0.505 53.556 53.050 0.002 0.000 1.022 79 N CB -0.285 38.207 38.487 0.010 0.000 0.974 79 N HN 0.358 nan 8.380 nan 0.000 0.569 80 E N 1.796 121.992 120.200 -0.006 0.000 2.349 80 E HA 0.257 4.614 4.350 0.012 0.000 0.265 80 E C -2.295 174.015 176.600 -0.484 0.000 1.064 80 E CA -1.257 55.074 56.400 -0.115 0.000 0.886 80 E CB 0.440 30.215 29.700 0.126 0.000 1.036 80 E HN 0.192 nan 8.360 nan 0.000 0.413 81 P HA 0.122 nan 4.420 nan 0.000 0.285 81 P C -0.056 177.083 177.300 -0.269 0.000 1.259 81 P CA -0.313 62.392 63.100 -0.659 0.000 0.794 81 P CB 0.647 31.773 31.700 -0.957 0.000 0.940 82 N N 1.501 120.128 118.700 -0.122 0.000 2.200 82 N HA 0.046 4.794 4.740 0.012 0.000 0.224 82 N C -0.511 174.988 175.510 -0.019 0.000 1.179 82 N CA -0.221 52.797 53.050 -0.053 0.000 0.877 82 N CB -0.093 38.383 38.487 -0.019 0.000 1.072 82 N HN 0.160 nan 8.380 nan 0.000 0.519 83 N N 0.808 119.504 118.700 -0.007 0.000 2.404 83 N HA 0.250 4.998 4.740 0.012 0.000 0.297 83 N C 0.644 176.149 175.510 -0.008 0.000 1.163 83 N CA -0.313 52.740 53.050 0.006 0.000 0.864 83 N CB 2.261 40.768 38.487 0.034 0.000 1.247 83 N HN 0.300 nan 8.380 nan 0.000 0.510 84 K N -0.226 120.158 120.400 -0.028 0.000 2.493 84 K HA 0.268 4.596 4.320 0.012 0.000 0.201 84 K C 0.255 176.814 176.600 -0.069 0.000 1.355 84 K CA -0.268 55.991 56.287 -0.046 0.000 0.953 84 K CB 0.327 32.801 32.500 -0.043 0.000 1.316 84 K HN 0.217 nan 8.250 nan 0.000 0.522 85 R N 2.175 122.633 120.500 -0.070 0.000 2.740 85 R HA -0.036 4.312 4.340 0.012 0.000 0.263 85 R C -0.051 176.181 176.300 -0.114 0.000 0.997 85 R CA -0.022 56.023 56.100 -0.092 0.000 1.108 85 R CB -0.172 30.065 30.300 -0.104 0.000 0.969 85 R HN 0.211 nan 8.270 nan 0.000 0.431 86 N N 0.700 119.330 118.700 -0.117 0.000 2.482 86 N HA -0.090 4.657 4.740 0.012 0.000 0.260 86 N C 0.464 175.891 175.510 -0.138 0.000 1.236 86 N CA 0.315 53.290 53.050 -0.124 0.000 0.938 86 N CB 0.447 38.873 38.487 -0.100 0.000 1.128 86 N HN 0.680 nan 8.380 nan 0.000 0.448 87 N N -0.093 118.528 118.700 -0.132 0.000 2.900 87 N HA -0.235 4.513 4.740 0.012 0.000 0.240 87 N C -0.606 174.869 175.510 -0.058 0.000 0.953 87 N CA 1.941 54.937 53.050 -0.090 0.000 0.950 87 N CB -1.033 37.428 38.487 -0.042 0.000 1.102 87 N HN 0.818 nan 8.380 nan 0.000 0.593 88 E N -0.463 119.667 120.200 -0.116 0.000 2.538 88 E HA 0.047 4.405 4.350 0.012 0.000 0.207 88 E C -0.125 176.481 176.600 0.011 0.000 1.002 88 E CA 0.376 56.752 56.400 -0.040 0.000 0.952 88 E CB 0.153 29.795 29.700 -0.096 0.000 1.031 88 E HN 0.545 nan 8.360 nan 0.000 0.476 89 D N 0.380 120.737 120.400 -0.072 0.000 2.434 89 D HA -0.002 4.645 4.640 0.012 0.000 0.232 89 D C -0.067 176.222 176.300 -0.018 0.000 1.166 89 D CA -0.308 53.689 54.000 -0.006 0.000 0.830 89 D CB -0.459 40.216 40.800 -0.209 0.000 0.960 89 D HN -0.074 nan 8.370 nan 0.000 0.497 90 c N 0.753 119.263 118.600 -0.150 0.000 2.369 90 c HA 0.427 5.004 4.570 0.012 0.000 0.358 90 c C 0.472 174.644 174.090 0.137 0.000 1.274 90 c CA -0.727 55.349 56.329 -0.422 0.000 1.935 90 c CB 1.116 42.945 42.510 -1.135 0.000 2.431 90 c HN 0.172 nan 8.230 nan 0.000 0.545 91 V N 4.485 124.516 119.914 0.196 0.000 2.407 91 V HA 0.343 4.471 4.120 0.012 0.000 0.278 91 V C 0.179 176.539 176.094 0.443 0.000 1.037 91 V CA -0.261 62.207 62.300 0.279 0.000 0.900 91 V CB 1.240 33.013 31.823 -0.083 0.000 0.983 91 V HN 0.970 nan 8.190 nan 0.000 0.459 92 E N 5.003 125.381 120.200 0.297 0.000 2.202 92 E HA 0.700 5.058 4.350 0.012 0.000 0.272 92 E C -0.881 175.653 176.600 -0.110 0.000 0.951 92 E CA -0.801 55.656 56.400 0.096 0.000 0.813 92 E CB 2.690 32.269 29.700 -0.202 0.000 1.151 92 E HN 0.605 nan 8.360 nan 0.000 0.398 93 I N 3.140 123.679 120.570 -0.052 0.000 2.362 93 I HA 0.186 4.363 4.170 0.012 0.000 0.289 93 I C -0.902 175.179 176.117 -0.061 0.000 0.994 93 I CA -1.203 60.089 61.300 -0.013 0.000 1.158 93 I CB 0.640 38.698 38.000 0.097 0.000 1.315 93 I HN 0.649 nan 8.210 nan 0.000 0.451 94 Y N 7.618 127.864 120.300 -0.090 0.000 3.267 94 Y HA 0.091 4.648 4.550 0.012 0.000 0.381 94 Y C 0.699 176.609 175.900 0.017 0.000 1.023 94 Y CA -0.332 57.536 58.100 -0.387 0.000 2.048 94 Y CB -1.152 37.024 38.460 -0.472 0.000 2.239 94 Y HN 0.302 nan 8.280 nan 0.000 0.410 95 I N 1.842 122.588 120.570 0.294 0.000 2.828 95 I HA -0.224 3.954 4.170 0.012 0.000 0.292 95 I C 1.031 177.371 176.117 0.370 0.000 1.206 95 I CA 0.470 61.860 61.300 0.149 0.000 1.420 95 I CB -0.124 37.765 38.000 -0.185 0.000 1.368 95 I HN 0.529 nan 8.210 nan 0.000 0.556 96 K N 2.585 123.119 120.400 0.222 0.000 3.148 96 K HA -0.183 4.145 4.320 0.012 0.000 0.267 96 K C 0.218 177.020 176.600 0.337 0.000 0.996 96 K CA 0.453 56.874 56.287 0.223 0.000 0.737 96 K CB -0.816 31.811 32.500 0.211 0.000 1.308 96 K HN 0.680 nan 8.250 nan 0.000 0.470 97 S N 0.519 116.405 115.700 0.310 0.000 2.562 97 S HA 0.344 4.821 4.470 0.012 0.000 0.275 97 S C -0.766 173.861 174.600 0.045 0.000 1.281 97 S CA -1.624 56.734 58.200 0.263 0.000 1.045 97 S CB 1.084 64.267 63.200 -0.028 0.000 0.962 97 S HN 0.140 nan 8.310 nan 0.000 0.503 98 P HA -0.041 nan 4.420 nan 0.000 0.223 98 P C 0.946 178.207 177.300 -0.064 0.000 1.151 98 P CA 0.967 64.038 63.100 -0.047 0.000 0.787 98 P CB 0.090 31.761 31.700 -0.049 0.000 0.788 99 S N -0.651 114.990 115.700 -0.098 0.000 2.691 99 S HA 0.379 4.856 4.470 0.012 0.000 0.241 99 S C 1.531 176.041 174.600 -0.149 0.000 1.077 99 S CA 0.309 58.437 58.200 -0.120 0.000 0.900 99 S CB -0.362 62.759 63.200 -0.132 0.000 0.805 99 S HN 0.109 nan 8.310 nan 0.000 0.529 100 A N 3.373 126.046 122.820 -0.245 0.000 3.218 100 A HA 0.555 4.883 4.320 0.012 0.000 0.321 100 A C -2.819 174.694 177.584 -0.118 0.000 1.012 100 A CA -1.708 50.205 52.037 -0.207 0.000 0.948 100 A CB 0.028 18.856 19.000 -0.287 0.000 1.050 100 A HN 0.410 nan 8.150 nan 0.000 0.492 101 P HA 0.064 nan 4.420 nan 0.000 0.261 101 P C 1.102 178.414 177.300 0.020 0.000 1.183 101 P CA 2.079 65.183 63.100 0.007 0.000 0.761 101 P CB 0.717 32.412 31.700 -0.008 0.000 0.785 102 G N 2.165 111.005 108.800 0.066 0.000 2.212 102 G HA2 -0.283 3.684 3.960 0.012 0.000 0.266 102 G HA3 -0.283 3.684 3.960 0.012 0.000 0.266 102 G C 0.366 175.277 174.900 0.019 0.000 0.978 102 G CA 0.485 45.611 45.100 0.043 0.000 0.632 102 G HN 0.559 nan 8.290 nan 0.000 0.537 103 K N -0.134 120.304 120.400 0.062 0.000 2.219 103 K HA 0.511 4.839 4.320 0.012 0.000 0.258 103 K C 0.240 176.932 176.600 0.153 0.000 1.008 103 K CA -0.393 55.893 56.287 -0.001 0.000 0.928 103 K CB 0.192 32.767 32.500 0.124 0.000 0.983 103 K HN 0.241 nan 8.250 nan 0.000 0.484 104 W N 0.685 121.951 121.300 -0.057 0.000 2.516 104 W HA 0.392 5.059 4.660 0.012 0.000 0.343 104 W C -0.063 176.496 176.519 0.066 0.000 1.094 104 W CA -0.780 56.444 57.345 -0.201 0.000 1.250 104 W CB 0.366 29.458 29.460 -0.614 0.000 1.308 104 W HN 0.493 nan 8.180 nan 0.000 0.588 105 N N 1.724 120.554 118.700 0.218 0.000 2.371 105 N HA 0.104 4.852 4.740 0.012 0.000 0.291 105 N C -1.395 174.312 175.510 0.329 0.000 1.053 105 N CA -0.429 52.772 53.050 0.251 0.000 0.870 105 N CB 1.217 39.678 38.487 -0.042 0.000 1.503 105 N HN 0.333 nan 8.380 nan 0.000 0.485 106 D N 1.451 122.056 120.400 0.342 0.000 2.348 106 D HA 0.262 4.909 4.640 0.012 0.000 0.253 106 D C -0.299 176.155 176.300 0.257 0.000 1.161 106 D CA 0.152 54.328 54.000 0.294 0.000 0.876 106 D CB 1.577 42.463 40.800 0.143 0.000 1.160 106 D HN 0.515 nan 8.370 nan 0.000 0.459 107 E N 0.358 120.760 120.200 0.337 0.000 2.445 107 E HA 0.202 4.560 4.350 0.012 0.000 0.273 107 E C -1.542 175.304 176.600 0.410 0.000 0.961 107 E CA -0.890 55.731 56.400 0.369 0.000 0.807 107 E CB 1.306 31.250 29.700 0.407 0.000 1.362 107 E HN 0.556 nan 8.360 nan 0.000 0.453 108 H N 1.875 121.113 119.070 0.279 0.000 3.004 108 H HA 0.155 4.719 4.556 0.013 0.000 0.267 108 H C 0.464 175.954 175.328 0.270 0.000 1.165 108 H CA -0.422 55.743 56.048 0.196 0.000 1.450 108 H CB 0.085 29.934 29.762 0.145 0.000 1.488 108 H HN 0.599 nan 8.280 nan 0.000 0.478 109 c N 4.396 123.169 118.600 0.288 0.000 2.373 109 c HA -0.205 4.372 4.570 0.012 0.000 0.306 109 c C 2.264 176.422 174.090 0.112 0.000 1.294 109 c CA 0.586 56.915 56.329 -0.000 0.000 1.848 109 c CB -1.192 41.227 42.510 -0.152 0.000 1.969 109 c HN 0.811 nan 8.230 nan 0.000 0.542 110 L N -0.715 120.432 121.223 -0.127 0.000 2.585 110 L HA 0.106 4.454 4.340 0.012 0.000 0.226 110 L C 1.199 178.042 176.870 -0.045 0.000 1.113 110 L CA 0.315 55.076 54.840 -0.132 0.000 0.876 110 L CB -0.259 41.641 42.059 -0.265 0.000 1.072 110 L HN 0.311 nan 8.230 nan 0.000 0.468 111 K N 1.560 121.977 120.400 0.028 0.000 2.326 111 K HA 0.143 4.470 4.320 0.012 0.000 0.275 111 K C -0.069 176.651 176.600 0.199 0.000 1.018 111 K CA -0.037 56.301 56.287 0.084 0.000 0.962 111 K CB 0.875 33.429 32.500 0.091 0.000 0.953 111 K HN -0.001 nan 8.250 nan 0.000 0.475 112 K N 2.925 123.356 120.400 0.052 0.000 2.237 112 K HA 0.201 4.528 4.320 0.012 0.000 0.270 112 K C -0.381 176.098 176.600 -0.202 0.000 1.015 112 K CA 0.110 56.400 56.287 0.005 0.000 0.949 112 K CB 0.827 33.277 32.500 -0.083 0.000 0.976 112 K HN 0.403 nan 8.250 nan 0.000 0.472 113 K N 1.020 121.248 120.400 -0.287 0.000 2.615 113 K HA 0.201 4.529 4.320 0.012 0.000 0.291 113 K C -1.514 174.776 176.600 -0.518 0.000 1.017 113 K CA -0.969 54.982 56.287 -0.561 0.000 0.882 113 K CB 1.306 33.114 32.500 -1.153 0.000 1.522 113 K HN 0.487 nan 8.250 nan 0.000 0.412 114 H N 0.712 119.491 119.070 -0.486 0.000 2.934 114 H HA 0.228 4.791 4.556 0.012 0.000 0.273 114 H C -0.206 174.989 175.328 -0.221 0.000 1.121 114 H CA -0.018 55.707 56.048 -0.538 0.000 1.451 114 H CB 0.630 29.758 29.762 -1.057 0.000 1.469 114 H HN 0.572 nan 8.280 nan 0.000 0.476 115 A N 4.069 126.869 122.820 -0.034 0.000 2.537 115 A HA 0.076 4.404 4.320 0.012 0.000 0.260 115 A C -0.023 177.675 177.584 0.189 0.000 1.082 115 A CA -0.187 51.911 52.037 0.103 0.000 0.765 115 A CB -0.453 18.547 19.000 -0.001 0.000 1.019 115 A HN 0.582 nan 8.150 nan 0.000 0.507 116 L N 5.738 127.154 121.223 0.322 0.000 2.272 116 L HA 0.499 4.846 4.340 0.012 0.000 0.284 116 L C -0.145 176.873 176.870 0.246 0.000 1.045 116 L CA -0.398 54.667 54.840 0.374 0.000 0.842 116 L CB 0.011 42.299 42.059 0.383 0.000 1.224 116 L HN 0.692 nan 8.230 nan 0.000 0.430 117 c N 3.813 122.568 118.600 0.258 0.000 2.352 117 c HA 0.775 5.353 4.570 0.012 0.000 0.387 117 c C -0.457 173.775 174.090 0.237 0.000 1.294 117 c CA -0.572 55.902 56.329 0.243 0.000 2.137 117 c CB 1.090 43.766 42.510 0.277 0.000 2.146 117 c HN 0.810 nan 8.230 nan 0.000 0.559 118 Y N -1.729 118.619 120.300 0.080 0.000 2.436 118 Y HA 0.570 5.127 4.550 0.012 0.000 0.327 118 Y C -0.761 175.248 175.900 0.182 0.000 1.138 118 Y CA -0.678 57.452 58.100 0.050 0.000 1.042 118 Y CB 0.294 38.611 38.460 -0.238 0.000 1.302 118 Y HN 0.537 nan 8.280 nan 0.000 0.439 119 T N 4.097 118.700 114.554 0.082 0.000 2.837 119 T HA 0.760 5.118 4.350 0.012 0.000 0.285 119 T C 0.120 174.934 174.700 0.191 0.000 0.984 119 T CA -0.108 62.028 62.100 0.060 0.000 1.049 119 T CB 1.096 70.132 68.868 0.279 0.000 0.947 119 T HN 0.955 nan 8.240 nan 0.000 0.472 120 A N 2.263 125.178 122.820 0.157 0.000 2.388 120 A HA 0.473 4.800 4.320 0.012 0.000 0.257 120 A C 1.289 179.013 177.584 0.233 0.000 1.095 120 A CA -0.426 51.817 52.037 0.344 0.000 0.791 120 A CB 0.234 19.408 19.000 0.291 0.000 1.029 120 A HN 0.824 nan 8.150 nan 0.000 0.489 121 S N 0.227 116.065 115.700 0.231 0.000 2.427 121 S HA -0.031 4.447 4.470 0.012 0.000 0.224 121 S C 0.668 175.261 174.600 -0.011 0.000 1.047 121 S CA 0.243 58.544 58.200 0.168 0.000 0.953 121 S CB -0.154 63.189 63.200 0.237 0.000 0.824 121 S HN 0.782 nan 8.310 nan 0.000 0.502 122 c N 4.392 122.915 118.600 -0.127 0.000 2.616 122 c HA 0.223 4.800 4.570 0.012 0.000 0.402 122 c C 0.631 174.581 174.090 -0.232 0.000 1.436 122 c CA -0.386 55.718 56.329 -0.376 0.000 1.521 122 c CB -1.313 41.056 42.510 -0.236 0.000 2.413 122 c HN 0.428 nan 8.230 nan 0.000 0.617 123 Q N 1.832 121.451 119.800 -0.302 0.000 2.193 123 Q HA 0.154 4.502 4.340 0.012 0.000 0.246 123 Q C 1.016 176.933 176.000 -0.137 0.000 0.959 123 Q CA -0.401 55.311 55.803 -0.151 0.000 0.904 123 Q CB 0.577 29.251 28.738 -0.105 0.000 1.238 123 Q HN 0.800 nan 8.270 nan 0.000 0.469 124 D N 0.857 121.212 120.400 -0.076 0.000 2.269 124 D HA -0.223 4.425 4.640 0.012 0.000 0.191 124 D C 0.841 177.102 176.300 -0.065 0.000 1.007 124 D CA 1.963 55.929 54.000 -0.056 0.000 0.855 124 D CB 0.232 41.013 40.800 -0.033 0.000 0.979 124 D HN 0.311 nan 8.370 nan 0.000 0.452 125 M N 0.894 120.458 119.600 -0.060 0.000 2.608 125 M HA 0.181 4.668 4.480 0.012 0.000 0.224 125 M C 0.167 176.424 176.300 -0.073 0.000 1.204 125 M CA 0.068 55.336 55.300 -0.053 0.000 0.984 125 M CB -0.837 31.743 32.600 -0.033 0.000 1.691 125 M HN -0.107 nan 8.290 nan 0.000 0.469 126 S N -0.357 115.265 115.700 -0.129 0.000 2.579 126 S HA 0.082 4.560 4.470 0.012 0.000 0.275 126 S C 1.091 175.622 174.600 -0.114 0.000 1.345 126 S CA -0.278 57.821 58.200 -0.168 0.000 1.031 126 S CB 0.493 63.412 63.200 -0.468 0.000 0.892 126 S HN 0.616 nan 8.310 nan 0.000 0.529 127 c N 2.127 120.703 118.600 -0.040 0.000 4.365 127 c HA -0.174 4.403 4.570 0.012 0.000 0.299 127 c C 1.123 175.161 174.090 -0.087 0.000 1.409 127 c CA 0.234 56.528 56.329 -0.059 0.000 2.007 127 c CB -3.330 39.110 42.510 -0.117 0.000 1.264 127 c HN 1.106 nan 8.230 nan 0.000 0.777 128 S N -1.154 114.508 115.700 -0.063 0.000 3.364 128 S HA -0.365 4.113 4.470 0.012 0.000 0.361 128 S C 1.161 175.734 174.600 -0.046 0.000 1.107 128 S CA 1.991 60.160 58.200 -0.050 0.000 1.029 128 S CB -0.611 62.561 63.200 -0.046 0.000 0.912 128 S HN 1.290 nan 8.310 nan 0.000 0.513 129 K N -0.547 119.821 120.400 -0.054 0.000 3.445 129 K HA -0.286 4.042 4.320 0.012 0.000 0.316 129 K C 0.356 176.948 176.600 -0.014 0.000 1.278 129 K CA 2.269 58.541 56.287 -0.026 0.000 0.976 129 K CB -1.340 31.154 32.500 -0.011 0.000 1.238 129 K HN 0.785 nan 8.250 nan 0.000 0.430 130 Q N -0.610 119.122 119.800 -0.113 0.000 2.286 130 Q HA 0.371 4.718 4.340 0.012 0.000 0.281 130 Q C 0.489 176.256 176.000 -0.388 0.000 0.897 130 Q CA 0.221 55.849 55.803 -0.291 0.000 1.023 130 Q CB 1.136 29.584 28.738 -0.482 0.000 1.151 130 Q HN 0.397 nan 8.270 nan 0.000 0.445 131 G N 0.413 108.861 108.800 -0.586 0.000 2.559 131 G HA2 0.159 4.127 3.960 0.012 0.000 0.291 131 G HA3 0.159 4.127 3.960 0.012 0.000 0.291 131 G C -1.858 172.457 174.900 -0.975 0.000 1.424 131 G CA -0.655 43.778 45.100 -1.112 0.000 0.786 131 G HN 0.078 nan 8.290 nan 0.000 0.485 132 E N 0.234 119.964 120.200 -0.784 0.000 2.028 132 E HA 0.300 4.658 4.350 0.012 0.000 0.266 132 E C -0.112 176.371 176.600 -0.195 0.000 0.962 132 E CA -0.536 55.660 56.400 -0.339 0.000 0.784 132 E CB 0.614 30.195 29.700 -0.198 0.000 1.114 132 E HN 0.506 nan 8.360 nan 0.000 0.414 133 c N 6.039 124.545 118.600 -0.157 0.000 2.601 133 c HA 0.083 4.661 4.570 0.012 0.000 0.405 133 c C 0.337 174.369 174.090 -0.098 0.000 1.441 133 c CA -0.194 56.062 56.329 -0.122 0.000 1.555 133 c CB -1.440 40.939 42.510 -0.218 0.000 2.450 133 c HN 0.673 nan 8.230 nan 0.000 0.614 134 L N 7.562 128.751 121.223 -0.057 0.000 2.298 134 L HA 0.496 4.843 4.340 0.012 0.000 0.284 134 L C 0.161 176.942 176.870 -0.149 0.000 1.013 134 L CA -0.121 54.650 54.840 -0.115 0.000 0.824 134 L CB 0.644 42.637 42.059 -0.109 0.000 1.221 134 L HN 0.591 nan 8.230 nan 0.000 0.418 135 E N 3.278 123.288 120.200 -0.317 0.000 2.414 135 E HA 0.162 4.520 4.350 0.012 0.000 0.263 135 E C -0.043 176.180 176.600 -0.629 0.000 1.000 135 E CA 0.319 56.400 56.400 -0.531 0.000 0.914 135 E CB 1.156 30.244 29.700 -1.021 0.000 0.948 135 E HN 0.764 nan 8.360 nan 0.000 0.444 136 T N -1.585 112.662 114.554 -0.511 0.000 2.858 136 T HA 0.479 4.837 4.350 0.012 0.000 0.285 136 T C 0.682 175.156 174.700 -0.377 0.000 1.052 136 T CA -0.881 60.984 62.100 -0.392 0.000 1.009 136 T CB 0.503 69.221 68.868 -0.250 0.000 1.241 136 T HN 0.344 nan 8.240 nan 0.000 0.542 137 I N 1.978 122.393 120.570 -0.259 0.000 2.668 137 I HA 0.317 4.495 4.170 0.012 0.000 0.309 137 I C 1.517 177.460 176.117 -0.289 0.000 1.195 137 I CA 0.878 62.004 61.300 -0.291 0.000 1.919 137 I CB -1.273 36.468 38.000 -0.431 0.000 1.551 137 I HN 1.158 nan 8.210 nan 0.000 0.908 138 G N 2.729 111.410 108.800 -0.198 0.000 2.154 138 G HA2 -0.222 3.746 3.960 0.012 0.000 0.186 138 G HA3 -0.222 3.746 3.960 0.012 0.000 0.186 138 G C 0.021 174.871 174.900 -0.083 0.000 1.000 138 G CA -0.093 44.932 45.100 -0.124 0.000 0.664 138 G HN 0.533 nan 8.290 nan 0.000 0.513 139 N N -1.070 117.569 118.700 -0.101 0.000 3.669 139 N HA 0.566 5.314 4.740 0.012 0.000 0.357 139 N C -1.425 174.061 175.510 -0.041 0.000 1.397 139 N CA 0.401 53.393 53.050 -0.098 0.000 0.725 139 N CB 0.719 39.073 38.487 -0.222 0.000 2.980 139 N HN 0.887 nan 8.380 nan 0.000 0.498 140 Y N -1.689 118.521 120.300 -0.152 0.000 2.638 140 Y HA 0.492 5.047 4.550 0.010 0.000 0.334 140 Y C -0.510 175.305 175.900 -0.141 0.000 1.182 140 Y CA -0.856 57.138 58.100 -0.178 0.000 1.102 140 Y CB 0.254 38.623 38.460 -0.152 0.000 1.343 140 Y HN 0.505 nan 8.280 nan 0.000 0.463 141 T N -1.008 113.505 114.554 -0.068 0.000 2.804 141 T HA 0.728 5.085 4.350 0.012 0.000 0.272 141 T C -1.214 173.507 174.700 0.035 0.000 0.986 141 T CA -0.761 61.271 62.100 -0.112 0.000 0.999 141 T CB 1.569 70.371 68.868 -0.110 0.000 1.307 141 T HN 0.985 nan 8.240 nan 0.000 0.586 142 c N 2.167 120.757 118.600 -0.015 0.000 2.534 142 c HA 0.600 5.177 4.570 0.012 0.000 0.309 142 c C 0.360 174.404 174.090 -0.077 0.000 1.072 142 c CA -0.733 55.581 56.329 -0.024 0.000 1.441 142 c CB -0.149 42.356 42.510 -0.008 0.000 1.906 142 c HN 0.898 nan 8.230 nan 0.000 0.429 143 S N 2.163 117.796 115.700 -0.111 0.000 2.686 143 S HA 0.069 4.547 4.470 0.012 0.000 0.324 143 S C 0.574 175.045 174.600 -0.215 0.000 1.172 143 S CA -0.189 57.940 58.200 -0.118 0.000 1.127 143 S CB -0.453 62.685 63.200 -0.103 0.000 1.338 143 S HN 0.833 nan 8.310 nan 0.000 0.547 144 c N 4.026 122.547 118.600 -0.131 0.000 2.634 144 c HA 0.088 4.666 4.570 0.012 0.000 0.417 144 c C 0.704 174.739 174.090 -0.093 0.000 1.334 144 c CA -0.576 55.672 56.329 -0.134 0.000 1.829 144 c CB -1.247 41.307 42.510 0.073 0.000 2.665 144 c HN 0.609 nan 8.230 nan 0.000 0.614 145 Y N 2.589 122.869 120.300 -0.034 0.000 2.336 145 Y HA 0.277 4.835 4.550 0.013 0.000 0.331 145 Y C -1.434 174.601 175.900 0.224 0.000 1.211 145 Y CA -2.028 56.059 58.100 -0.022 0.000 1.346 145 Y CB -0.417 37.895 38.460 -0.247 0.000 1.271 145 Y HN 0.519 nan 8.280 nan 0.000 0.538 146 P HA 0.062 nan 4.420 nan 0.000 0.265 146 P C 0.571 178.166 177.300 0.492 0.000 1.187 146 P CA 1.842 65.148 63.100 0.343 0.000 0.766 146 P CB 0.416 32.248 31.700 0.220 0.000 0.820 147 G N 0.379 109.340 108.800 0.269 0.000 2.159 147 G HA2 -0.225 3.743 3.960 0.012 0.000 0.256 147 G HA3 -0.225 3.743 3.960 0.012 0.000 0.256 147 G C -0.258 174.480 174.900 -0.270 0.000 0.977 147 G CA -0.429 44.674 45.100 0.005 0.000 0.652 147 G HN 0.390 nan 8.290 nan 0.000 0.531 148 F N -0.400 119.675 119.950 0.209 0.000 2.588 148 F HA 0.796 5.330 4.527 0.012 0.000 0.310 148 F C 0.143 176.137 175.800 0.323 0.000 1.082 148 F CA -1.271 56.873 58.000 0.239 0.000 0.929 148 F CB 1.516 40.605 39.000 0.148 0.000 1.254 148 F HN 0.310 nan 8.300 nan 0.000 0.455 149 Y N -0.854 119.610 120.300 0.274 0.000 2.896 149 Y HA 0.920 5.479 4.550 0.014 0.000 0.317 149 Y C -0.099 175.938 175.900 0.227 0.000 1.444 149 Y CA -2.039 56.188 58.100 0.213 0.000 1.084 149 Y CB 0.868 39.433 38.460 0.175 0.000 1.382 149 Y HN 1.190 nan 8.280 nan 0.000 0.471 150 G N 0.118 109.094 108.800 0.293 0.000 2.690 150 G HA2 -0.057 3.911 3.960 0.012 0.000 0.686 150 G HA3 -0.057 3.911 3.960 0.012 0.000 0.686 150 G C -2.212 172.706 174.900 0.030 0.000 1.277 150 G CA -0.533 44.654 45.100 0.145 0.000 0.799 150 G HN 0.733 nan 8.290 nan 0.000 0.613 151 P HA -0.072 nan 4.420 nan 0.000 0.218 151 P C 0.799 178.065 177.300 -0.056 0.000 1.148 151 P CA 1.599 64.682 63.100 -0.027 0.000 0.822 151 P CB 0.256 31.938 31.700 -0.030 0.000 0.784 152 E N -1.814 118.322 120.200 -0.107 0.000 2.538 152 E HA 0.138 4.495 4.350 0.012 0.000 0.207 152 E C 0.131 176.665 176.600 -0.109 0.000 1.002 152 E CA -0.286 56.063 56.400 -0.085 0.000 0.952 152 E CB -0.558 29.083 29.700 -0.099 0.000 1.031 152 E HN 0.174 nan 8.360 nan 0.000 0.476 153 c N 2.762 121.295 118.600 -0.111 0.000 4.300 153 c HA -0.118 4.459 4.570 0.012 0.000 0.304 153 c C 1.580 175.606 174.090 -0.108 0.000 1.367 153 c CA 0.923 57.224 56.329 -0.046 0.000 2.032 153 c CB -2.148 40.349 42.510 -0.020 0.000 1.285 153 c HN 0.520 nan 8.230 nan 0.000 0.737 154 E N -1.490 118.487 120.200 -0.371 0.000 2.479 154 E HA 0.028 4.386 4.350 0.012 0.000 0.193 154 E C -0.173 176.106 176.600 -0.535 0.000 1.049 154 E CA 0.569 56.699 56.400 -0.451 0.000 0.870 154 E CB 0.175 29.517 29.700 -0.598 0.000 0.944 154 E HN 0.740 nan 8.360 nan 0.000 0.492 155 Y N 0.909 121.050 120.300 -0.266 0.000 2.341 155 Y HA 0.358 4.916 4.550 0.013 0.000 0.337 155 Y C 0.133 175.888 175.900 -0.242 0.000 1.014 155 Y CA -1.701 56.099 58.100 -0.500 0.000 1.111 155 Y CB 1.961 39.497 38.460 -1.541 0.000 1.194 155 Y HN -0.228 nan 8.280 nan 0.000 0.462 156 V N 4.060 123.997 119.914 0.037 0.000 2.357 156 V HA 0.518 4.645 4.120 0.012 0.000 0.284 156 V C 0.317 176.429 176.094 0.030 0.000 1.018 156 V CA -1.413 60.824 62.300 -0.105 0.000 0.841 156 V CB 0.650 32.372 31.823 -0.169 0.000 0.991 156 V HN 0.631 nan 8.190 nan 0.000 0.437 157 R N 2.351 122.869 120.500 0.030 0.000 2.905 157 R HA 0.150 4.498 4.340 0.012 0.000 0.273 157 R C 0.223 176.506 176.300 -0.028 0.000 1.033 157 R CA 0.055 56.184 56.100 0.049 0.000 1.182 157 R CB 0.665 30.960 30.300 -0.008 0.000 1.097 157 R HN 0.750 nan 8.270 nan 0.000 0.504 158 D N -0.141 120.247 120.400 -0.019 0.000 3.105 158 D HA 0.009 4.657 4.640 0.012 0.000 0.291 158 D C 0.065 176.348 176.300 -0.029 0.000 1.218 158 D CA 0.843 54.828 54.000 -0.024 0.000 1.029 158 D CB -0.149 40.644 40.800 -0.013 0.000 1.207 158 D HN 0.708 nan 8.370 nan 0.000 0.437 159 D N 0.702 121.084 120.400 -0.029 0.000 2.557 159 D HA 0.500 5.148 4.640 0.012 0.000 0.236 159 D C -0.050 176.234 176.300 -0.026 0.000 1.154 159 D CA 0.198 54.183 54.000 -0.025 0.000 0.985 159 D CB -0.836 39.950 40.800 -0.024 0.000 1.010 159 D HN 0.310 nan 8.370 nan 0.000 0.516 160 D N 0.000 120.387 120.400 -0.021 0.000 6.856 160 D HA 0.000 4.647 4.640 0.012 0.000 0.175 160 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 160 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683