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 1uwa_1_W DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 3.139 122.778 119.600 0.064 0.000 2.423 2 M HA 0.617 5.097 4.480 0.000 0.000 0.335 2 M C -0.568 175.796 176.300 0.107 0.000 1.177 2 M CA -0.837 54.510 55.300 0.077 0.000 1.038 2 M CB 1.738 34.392 32.600 0.091 0.000 1.641 2 M HN 0.377 nan 8.290 nan 0.000 0.455 3 V N 2.007 121.979 119.914 0.097 0.000 2.370 3 V HA 0.259 4.379 4.120 0.000 0.000 0.283 3 V C -0.435 175.756 176.094 0.161 0.000 1.023 3 V CA -0.861 61.511 62.300 0.120 0.000 0.857 3 V CB 1.596 33.459 31.823 0.067 0.000 0.985 3 V HN 0.797 nan 8.190 nan 0.000 0.443 4 W N 4.373 125.686 121.300 0.020 0.000 2.381 4 W HA 0.119 4.779 4.660 0.000 0.000 0.321 4 W C 0.529 177.058 176.519 0.017 0.000 1.407 4 W CA 0.221 57.582 57.345 0.027 0.000 1.274 4 W CB 1.121 30.607 29.460 0.043 0.000 1.310 4 W HN 0.592 nan 8.180 nan 0.000 0.551 5 T N 7.858 122.225 114.554 -0.311 0.000 2.851 5 T HA 0.147 4.497 4.350 0.000 0.000 0.298 5 T C -1.048 173.578 174.700 -0.124 0.000 0.977 5 T CA -1.372 60.614 62.100 -0.189 0.000 1.126 5 T CB 1.350 70.083 68.868 -0.226 0.000 0.916 5 T HN 0.381 nan 8.240 nan 0.000 0.529 6 P HA 0.169 nan 4.420 nan 0.000 0.251 6 P C -0.214 177.074 177.300 -0.020 0.000 1.223 6 P CA 0.031 63.142 63.100 0.018 0.000 0.796 6 P CB 0.228 31.950 31.700 0.037 0.000 1.068 7 V N 1.323 121.204 119.914 -0.054 0.000 2.407 7 V HA 0.211 4.331 4.120 0.000 0.000 0.278 7 V C 0.394 176.445 176.094 -0.071 0.000 1.037 7 V CA -0.625 61.643 62.300 -0.055 0.000 0.900 7 V CB -0.347 31.442 31.823 -0.056 0.000 0.983 7 V HN 0.151 nan 8.190 nan 0.000 0.459 8 N N 3.619 122.290 118.700 -0.048 0.000 2.705 8 N HA -0.240 4.500 4.740 0.000 0.000 0.255 8 N C 0.324 175.816 175.510 -0.031 0.000 1.008 8 N CA 0.907 53.936 53.050 -0.035 0.000 0.742 8 N CB -0.835 37.616 38.487 -0.059 0.000 0.906 8 N HN 0.891 nan 8.380 nan 0.000 0.541 9 N N 0.055 118.745 118.700 -0.018 0.000 2.517 9 N HA 0.034 4.774 4.740 0.000 0.000 0.285 9 N C -0.829 174.716 175.510 0.058 0.000 1.528 9 N CA -0.412 52.629 53.050 -0.015 0.000 0.892 9 N CB 0.373 38.785 38.487 -0.126 0.000 1.356 9 N HN 0.147 nan 8.380 nan 0.000 0.495 10 K N 0.842 121.297 120.400 0.091 0.000 2.355 10 K HA 0.168 4.488 4.320 0.000 0.000 0.270 10 K C 0.216 176.944 176.600 0.212 0.000 1.003 10 K CA 0.183 56.511 56.287 0.068 0.000 0.957 10 K CB 0.945 33.375 32.500 -0.118 0.000 0.939 10 K HN 0.179 nan 8.250 nan 0.000 0.482 11 M N 1.211 120.915 119.600 0.174 0.000 2.852 11 M HA 0.370 4.850 4.480 0.000 0.000 0.301 11 M C -0.256 176.180 176.300 0.227 0.000 1.229 11 M CA -0.537 54.892 55.300 0.216 0.000 0.832 11 M CB 0.638 33.347 32.600 0.182 0.000 1.726 11 M HN 0.517 nan 8.290 nan 0.000 0.497 12 F N 0.734 120.790 119.950 0.176 0.000 2.619 12 F HA 0.211 4.738 4.527 0.000 0.000 0.382 12 F C 0.363 176.205 175.800 0.070 0.000 1.466 12 F CA -0.011 58.061 58.000 0.119 0.000 1.137 12 F CB 0.447 39.506 39.000 0.098 0.000 1.205 12 F HN 0.548 nan 8.300 nan 0.000 0.525 13 E N -0.964 119.326 120.200 0.149 0.000 3.365 13 E HA -0.258 4.092 4.350 0.000 0.000 0.286 13 E C 0.051 176.710 176.600 0.098 0.000 1.466 13 E CA 1.210 57.656 56.400 0.076 0.000 1.995 13 E CB -1.102 28.581 29.700 -0.027 0.000 1.981 13 E HN 0.184 nan 8.360 nan 0.000 0.495 14 T N 1.028 115.561 114.554 -0.034 0.000 2.871 14 T HA 0.232 4.582 4.350 0.000 0.000 0.296 14 T C 0.915 175.541 174.700 -0.124 0.000 0.998 14 T CA 1.210 63.172 62.100 -0.230 0.000 1.162 14 T CB -0.531 68.051 68.868 -0.477 0.000 0.947 14 T HN 0.441 nan 8.240 nan 0.000 0.536 15 F N 0.134 120.153 119.950 0.115 0.000 2.544 15 F HA -0.314 4.213 4.527 0.000 0.000 0.389 15 F C 2.028 177.912 175.800 0.141 0.000 0.588 15 F CA 0.460 58.509 58.000 0.081 0.000 1.461 15 F CB -2.103 36.873 39.000 -0.041 0.000 1.995 15 F HN 0.663 nan 8.300 nan 0.000 0.282 16 S N -0.866 115.050 115.700 0.360 0.000 2.555 16 S HA -0.083 4.387 4.470 0.000 0.000 0.230 16 S C 0.902 175.633 174.600 0.218 0.000 0.978 16 S CA 0.995 59.366 58.200 0.285 0.000 0.934 16 S CB -0.395 62.977 63.200 0.286 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.533 17 Y N 1.316 121.737 120.300 0.203 0.000 2.457 17 Y HA 0.501 5.051 4.550 0.000 0.000 0.263 17 Y C 0.829 176.835 175.900 0.176 0.000 1.164 17 Y CA -0.584 57.640 58.100 0.206 0.000 1.274 17 Y CB -0.011 38.548 38.460 0.165 0.000 1.097 17 Y HN 0.227 nan 8.280 nan 0.000 0.523 18 L N 0.282 121.661 121.223 0.260 0.000 2.365 18 L HA 0.425 4.765 4.340 0.000 0.000 0.267 18 L C -2.034 174.901 176.870 0.108 0.000 1.033 18 L CA -2.307 52.627 54.840 0.158 0.000 0.802 18 L CB 0.516 42.637 42.059 0.103 0.000 1.267 18 L HN -0.158 nan 8.230 nan 0.000 0.457 19 P HA 0.104 nan 4.420 nan 0.000 0.267 19 P C -2.468 174.848 177.300 0.027 0.000 1.200 19 P CA -0.712 62.417 63.100 0.049 0.000 0.772 19 P CB -0.394 31.320 31.700 0.023 0.000 0.855 20 P HA 0.005 nan 4.420 nan 0.000 0.264 20 P C -0.268 177.016 177.300 -0.026 0.000 1.183 20 P CA 0.368 63.475 63.100 0.011 0.000 0.763 20 P CB 0.222 31.934 31.700 0.021 0.000 0.807 21 L N 2.541 123.733 121.223 -0.052 0.000 2.513 21 L HA 0.083 4.423 4.340 0.000 0.000 0.272 21 L C 1.468 178.303 176.870 -0.059 0.000 1.187 21 L CA -0.093 54.686 54.840 -0.102 0.000 0.895 21 L CB -0.228 41.734 42.059 -0.161 0.000 1.147 21 L HN 0.488 nan 8.230 nan 0.000 0.483 22 T N -1.788 112.726 114.554 -0.066 0.000 2.813 22 T HA 0.043 4.393 4.350 0.000 0.000 0.297 22 T C 0.865 175.545 174.700 -0.034 0.000 1.036 22 T CA -0.794 61.281 62.100 -0.041 0.000 1.044 22 T CB 1.066 69.910 68.868 -0.041 0.000 0.993 22 T HN 0.502 nan 8.240 nan 0.000 0.535 23 D N -0.017 120.372 120.400 -0.018 0.000 2.149 23 D HA -0.108 4.532 4.640 0.000 0.000 0.198 23 D C 1.838 178.133 176.300 -0.009 0.000 0.990 23 D CA 1.344 55.340 54.000 -0.006 0.000 0.839 23 D CB -0.180 40.617 40.800 -0.004 0.000 0.948 23 D HN 0.873 nan 8.370 nan 0.000 0.460 24 E N 0.247 120.434 120.200 -0.021 0.000 2.106 24 E HA -0.168 4.182 4.350 0.000 0.000 0.192 24 E C 1.925 178.498 176.600 -0.044 0.000 0.984 24 E CA 0.720 57.105 56.400 -0.026 0.000 0.806 24 E CB 0.161 29.843 29.700 -0.029 0.000 0.750 24 E HN 0.300 nan 8.360 nan 0.000 0.458 25 Q N 0.061 119.817 119.800 -0.073 0.000 2.083 25 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 25 Q C 2.267 178.186 176.000 -0.135 0.000 0.969 25 Q CA 1.201 56.923 55.803 -0.134 0.000 0.838 25 Q CB 0.036 28.662 28.738 -0.185 0.000 0.900 25 Q HN 0.377 nan 8.270 nan 0.000 0.436 26 I N 0.571 121.103 120.570 -0.065 0.000 2.179 26 I HA -0.298 3.872 4.170 0.000 0.000 0.242 26 I C 2.435 178.604 176.117 0.087 0.000 1.088 26 I CA 1.034 62.361 61.300 0.046 0.000 1.357 26 I CB -0.473 37.600 38.000 0.121 0.000 1.051 26 I HN 0.168 nan 8.210 nan 0.000 0.409 27 A N 0.809 123.658 122.820 0.048 0.000 1.908 27 A HA -0.227 4.093 4.320 0.000 0.000 0.218 27 A C 2.527 180.144 177.584 0.054 0.000 1.181 27 A CA 2.100 54.168 52.037 0.052 0.000 0.627 27 A CB -0.870 18.147 19.000 0.028 0.000 0.818 27 A HN 0.468 nan 8.150 nan 0.000 0.445 28 A N -1.341 121.490 122.820 0.018 0.000 1.930 28 A HA -0.152 4.168 4.320 0.000 0.000 0.217 28 A C 2.108 179.731 177.584 0.065 0.000 1.175 28 A CA 1.582 53.629 52.037 0.016 0.000 0.627 28 A CB -0.402 18.571 19.000 -0.044 0.000 0.815 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 Q N -0.231 119.608 119.800 0.065 0.000 2.119 29 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 29 Q C 2.315 178.503 176.000 0.315 0.000 0.972 29 Q CA 1.532 57.450 55.803 0.191 0.000 0.847 29 Q CB -0.779 28.059 28.738 0.167 0.000 0.903 29 Q HN 0.496 nan 8.270 nan 0.000 0.433 30 V N 1.864 121.926 119.914 0.247 0.000 2.343 30 V HA -0.223 3.897 4.120 0.000 0.000 0.247 30 V C 1.708 177.897 176.094 0.158 0.000 1.051 30 V CA 1.891 64.311 62.300 0.201 0.000 1.036 30 V CB -0.547 31.363 31.823 0.145 0.000 0.654 30 V HN 0.223 nan 8.190 nan 0.000 0.451 31 D N -0.963 119.518 120.400 0.136 0.000 2.149 31 D HA -0.205 4.435 4.640 0.000 0.000 0.198 31 D C 1.926 178.300 176.300 0.125 0.000 0.990 31 D CA 1.418 55.479 54.000 0.102 0.000 0.839 31 D CB -0.258 40.591 40.800 0.082 0.000 0.948 31 D HN 0.564 nan 8.370 nan 0.000 0.460 32 Y N 1.187 121.515 120.300 0.048 0.000 2.200 32 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 32 Y C 2.181 178.089 175.900 0.012 0.000 1.137 32 Y CA 0.907 59.029 58.100 0.037 0.000 1.163 32 Y CB -0.338 38.191 38.460 0.116 0.000 0.988 32 Y HN -0.092 nan 8.280 nan 0.000 0.518 33 I N -1.295 119.377 120.570 0.170 0.000 2.127 33 I HA -0.347 3.823 4.170 0.000 0.000 0.241 33 I C 2.238 178.309 176.117 -0.077 0.000 1.075 33 I CA 1.520 62.907 61.300 0.146 0.000 1.334 33 I CB -0.649 37.497 38.000 0.243 0.000 1.040 33 I HN 0.031 nan 8.210 nan 0.000 0.405 34 V N 0.888 120.780 119.914 -0.037 0.000 2.358 34 V HA -0.266 3.854 4.120 0.000 0.000 0.246 34 V C 2.682 178.681 176.094 -0.159 0.000 1.047 34 V CA 1.893 64.154 62.300 -0.064 0.000 1.035 34 V CB -0.991 30.828 31.823 -0.008 0.000 0.658 34 V HN 0.507 nan 8.190 nan 0.000 0.452 35 A N 0.038 122.745 122.820 -0.188 0.000 1.978 35 A HA -0.221 4.099 4.320 0.000 0.000 0.220 35 A C 1.946 179.297 177.584 -0.389 0.000 1.170 35 A CA 1.943 53.845 52.037 -0.225 0.000 0.636 35 A CB -0.525 18.376 19.000 -0.165 0.000 0.810 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 N N -1.110 117.182 118.700 -0.681 0.000 2.280 36 N HA 0.115 4.855 4.740 0.000 0.000 0.192 36 N C 1.021 176.031 175.510 -0.832 0.000 1.109 36 N CA 0.830 53.264 53.050 -1.025 0.000 0.855 36 N CB 0.371 37.558 38.487 -2.166 0.000 0.974 36 N HN 0.592 nan 8.380 nan 0.000 0.482 37 G N 0.886 109.408 108.800 -0.464 0.000 2.198 37 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 37 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 37 G C -0.174 174.705 174.900 -0.035 0.000 1.025 37 G CA -0.097 44.884 45.100 -0.198 0.000 0.769 37 G HN 0.224 nan 8.290 nan 0.000 0.507 38 W N -0.648 120.650 121.300 -0.005 0.000 2.183 38 W HA 0.653 5.313 4.660 0.000 0.000 0.348 38 W C 0.798 177.344 176.519 0.044 0.000 1.257 38 W CA -1.558 55.800 57.345 0.023 0.000 1.324 38 W CB 0.180 29.634 29.460 -0.010 0.000 1.144 38 W HN 0.063 nan 8.180 nan 0.000 0.622 39 I N 4.239 125.007 120.570 0.330 0.000 2.291 39 I HA 0.136 4.306 4.170 0.000 0.000 0.290 39 I C -1.926 174.255 176.117 0.107 0.000 1.050 39 I CA -1.892 59.530 61.300 0.204 0.000 1.245 39 I CB 0.535 38.683 38.000 0.248 0.000 1.405 39 I HN -0.183 nan 8.210 nan 0.000 0.478 40 P HA 0.127 nan 4.420 nan 0.000 0.271 40 P C -0.744 176.544 177.300 -0.020 0.000 1.216 40 P CA -0.363 62.737 63.100 -0.001 0.000 0.776 40 P CB 1.021 32.739 31.700 0.030 0.000 0.881 41 C N 3.639 122.905 119.300 -0.056 0.000 3.082 41 C HA 0.592 5.052 4.460 0.000 0.000 0.324 41 C C -1.252 173.754 174.990 0.026 0.000 1.210 41 C CA -0.545 58.491 59.018 0.029 0.000 1.366 41 C CB 0.437 28.263 27.740 0.143 0.000 1.756 41 C HN 0.456 nan 8.230 nan 0.000 0.485 42 L N 3.894 125.206 121.223 0.148 0.000 2.325 42 L HA 0.678 5.018 4.340 0.000 0.000 0.278 42 L C -0.148 176.896 176.870 0.290 0.000 1.023 42 L CA -0.090 54.848 54.840 0.163 0.000 0.811 42 L CB 1.569 43.717 42.059 0.148 0.000 1.249 42 L HN 0.662 nan 8.230 nan 0.000 0.431 43 E N 2.432 122.796 120.200 0.273 0.000 2.343 43 E HA 0.639 4.989 4.350 0.000 0.000 0.270 43 E C -1.538 175.384 176.600 0.536 0.000 0.895 43 E CA -0.673 55.946 56.400 0.366 0.000 0.767 43 E CB 2.867 32.734 29.700 0.278 0.000 1.248 43 E HN 0.381 nan 8.360 nan 0.000 0.440 44 F N -0.674 119.429 119.950 0.255 0.000 2.626 44 F HA 0.909 5.436 4.527 0.000 0.000 0.311 44 F C -1.422 174.165 175.800 -0.354 0.000 1.088 44 F CA -1.079 56.911 58.000 -0.016 0.000 0.949 44 F CB 1.519 40.413 39.000 -0.176 0.000 1.322 44 F HN 0.497 nan 8.300 nan 0.000 0.461 45 A N 1.521 123.970 122.820 -0.618 0.000 2.547 45 A HA 0.561 4.881 4.320 0.000 0.000 0.297 45 A C -0.945 176.428 177.584 -0.352 0.000 1.056 45 A CA -0.754 50.824 52.037 -0.764 0.000 0.688 45 A CB 1.233 19.292 19.000 -1.568 0.000 1.282 45 A HN 1.035 nan 8.150 nan 0.000 0.400 46 E N 1.637 121.725 120.200 -0.187 0.000 2.422 46 E HA 0.403 4.753 4.350 0.000 0.000 0.260 46 E C 1.138 177.738 176.600 0.000 0.000 1.108 46 E CA -0.010 56.367 56.400 -0.037 0.000 0.943 46 E CB 0.814 30.517 29.700 0.004 0.000 0.961 46 E HN 0.895 nan 8.360 nan 0.000 0.443 47 A N 2.903 125.798 122.820 0.124 0.000 1.917 47 A HA -0.266 4.054 4.320 0.000 0.000 0.219 47 A C 1.622 179.283 177.584 0.130 0.000 1.182 47 A CA 2.061 54.245 52.037 0.246 0.000 0.633 47 A CB -0.704 18.448 19.000 0.254 0.000 0.819 47 A HN 0.771 nan 8.150 nan 0.000 0.448 48 D N -0.478 119.970 120.400 0.079 0.000 2.310 48 D HA -0.047 4.593 4.640 0.000 0.000 0.212 48 D C 1.123 177.440 176.300 0.029 0.000 0.965 48 D CA 0.872 54.912 54.000 0.066 0.000 0.879 48 D CB 0.000 40.833 40.800 0.054 0.000 0.921 48 D HN 0.411 nan 8.370 nan 0.000 0.510 49 K N -0.090 120.282 120.400 -0.045 0.000 2.440 49 K HA 0.346 4.667 4.320 0.000 0.000 0.206 49 K C 1.106 177.605 176.600 -0.169 0.000 1.025 49 K CA -0.108 56.126 56.287 -0.088 0.000 1.135 49 K CB 1.407 33.825 32.500 -0.135 0.000 0.856 49 K HN -0.043 nan 8.250 nan 0.000 0.502 50 A N 0.250 122.946 122.820 -0.206 0.000 1.911 50 A HA 0.084 4.404 4.320 0.000 0.000 0.212 50 A C 0.396 177.854 177.584 -0.210 0.000 1.189 50 A CA 0.709 52.526 52.037 -0.367 0.000 0.639 50 A CB -0.040 18.441 19.000 -0.864 0.000 0.839 50 A HN 0.185 nan 8.150 nan 0.000 0.449 51 Y N -1.327 118.960 120.300 -0.021 0.000 2.420 51 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 51 Y C 0.513 176.391 175.900 -0.036 0.000 1.094 51 Y CA -1.006 57.041 58.100 -0.087 0.000 1.126 51 Y CB 1.306 39.690 38.460 -0.127 0.000 1.217 51 Y HN -0.101 nan 8.280 nan 0.000 0.462 52 V N 3.555 123.524 119.914 0.092 0.000 2.681 52 V HA 0.009 4.129 4.120 0.000 0.000 0.306 52 V C 0.186 176.327 176.094 0.078 0.000 1.077 52 V CA 0.940 63.258 62.300 0.028 0.000 1.224 52 V CB -0.086 31.651 31.823 -0.143 0.000 0.879 52 V HN 0.917 nan 8.190 nan 0.000 0.494 53 S N 4.094 119.866 115.700 0.121 0.000 2.794 53 S HA 0.542 5.012 4.470 0.000 0.000 0.299 53 S C -0.068 174.639 174.600 0.178 0.000 1.179 53 S CA -0.848 57.430 58.200 0.130 0.000 0.838 53 S CB 1.930 65.190 63.200 0.100 0.000 1.206 53 S HN 0.558 nan 8.310 nan 0.000 0.523 54 N N 0.528 119.308 118.700 0.133 0.000 2.171 54 N HA 0.077 4.817 4.740 0.000 0.000 0.212 54 N C 1.283 176.811 175.510 0.030 0.000 1.184 54 N CA 0.353 53.472 53.050 0.115 0.000 0.888 54 N CB 0.221 38.758 38.487 0.083 0.000 1.038 54 N HN 0.827 nan 8.380 nan 0.000 0.517 55 E N 0.869 121.088 120.200 0.033 0.000 2.219 55 E HA -0.106 4.244 4.350 0.000 0.000 0.198 55 E C 0.846 177.386 176.600 -0.101 0.000 0.998 55 E CA 1.114 57.502 56.400 -0.020 0.000 0.818 55 E CB -0.276 29.429 29.700 0.009 0.000 0.741 55 E HN -0.027 nan 8.360 nan 0.000 0.477 56 S N 0.909 116.543 115.700 -0.111 0.000 2.481 56 S HA 0.127 4.597 4.470 0.000 0.000 0.231 56 S C 1.942 176.004 174.600 -0.897 0.000 0.996 56 S CA 0.641 58.656 58.200 -0.308 0.000 0.942 56 S CB -0.066 63.072 63.200 -0.103 0.000 0.768 56 S HN 0.540 nan 8.310 nan 0.000 0.520 57 A N 1.268 123.547 122.820 -0.902 0.000 2.121 57 A HA 0.067 4.387 4.320 0.000 0.000 0.218 57 A C 1.864 179.077 177.584 -0.619 0.000 1.154 57 A CA 0.530 51.862 52.037 -1.175 0.000 0.679 57 A CB -0.636 18.075 19.000 -0.482 0.000 0.795 57 A HN 0.540 nan 8.150 nan 0.000 0.458 58 I N -0.704 119.636 120.570 -0.382 0.000 2.423 58 I HA -0.254 3.916 4.170 0.000 0.000 0.254 58 I C 2.115 178.138 176.117 -0.158 0.000 1.151 58 I CA 1.219 62.400 61.300 -0.199 0.000 1.421 58 I CB -0.046 37.878 38.000 -0.127 0.000 1.079 58 I HN 0.317 nan 8.210 nan 0.000 0.431 59 R N -0.404 119.959 120.500 -0.229 0.000 2.310 59 R HA 0.144 4.484 4.340 0.000 0.000 0.202 59 R C 0.146 176.554 176.300 0.179 0.000 0.933 59 R CA -0.021 56.056 56.100 -0.039 0.000 1.054 59 R CB 0.013 30.307 30.300 -0.010 0.000 0.985 59 R HN 0.249 nan 8.270 nan 0.000 0.489 60 F N -0.414 119.473 119.950 -0.105 0.000 2.399 60 F HA 0.329 4.856 4.527 0.000 0.000 0.328 60 F C 1.652 177.407 175.800 -0.075 0.000 1.084 60 F CA -1.314 56.618 58.000 -0.113 0.000 1.053 60 F CB 1.043 39.949 39.000 -0.157 0.000 1.209 60 F HN 0.000 nan 8.300 nan 0.000 0.502 61 G N 0.093 108.963 108.800 0.116 0.000 2.679 61 G HA2 0.005 3.965 3.960 0.000 0.000 0.202 61 G HA3 0.005 3.965 3.960 0.000 0.000 0.202 61 G C -0.118 174.815 174.900 0.054 0.000 1.566 61 G CA -0.469 44.660 45.100 0.049 0.000 1.074 61 G HN 0.509 nan 8.290 nan 0.000 0.564 62 S N 0.495 116.202 115.700 0.012 0.000 3.697 62 S HA 0.250 4.720 4.470 0.000 0.000 0.207 62 S C 0.738 175.329 174.600 -0.015 0.000 1.459 62 S CA -0.056 58.151 58.200 0.011 0.000 1.122 62 S CB -0.181 63.020 63.200 0.002 0.000 1.311 62 S HN 0.844 nan 8.310 nan 0.000 0.487 63 V N -1.195 118.701 119.914 -0.030 0.000 3.111 63 V HA 0.273 4.393 4.120 0.000 0.000 0.343 63 V C 1.251 177.291 176.094 -0.090 0.000 1.417 63 V CA 0.010 62.238 62.300 -0.120 0.000 1.142 63 V CB -0.208 31.458 31.823 -0.262 0.000 1.114 63 V HN 0.514 nan 8.190 nan 0.000 0.520 64 S N -1.063 114.683 115.700 0.077 0.000 2.522 64 S HA 0.022 4.492 4.470 0.000 0.000 0.227 64 S C 0.914 175.537 174.600 0.039 0.000 0.986 64 S CA 0.397 58.701 58.200 0.173 0.000 0.929 64 S CB -0.964 62.340 63.200 0.173 0.000 0.769 64 S HN 0.619 nan 8.310 nan 0.000 0.529 65 C N 2.537 121.836 119.300 -0.002 0.000 2.409 65 C HA 0.164 4.625 4.460 0.000 0.000 0.398 65 C C 1.389 176.346 174.990 -0.056 0.000 1.507 65 C CA 0.022 59.023 59.018 -0.027 0.000 1.460 65 C CB -2.165 25.568 27.740 -0.011 0.000 2.472 65 C HN 0.822 nan 8.230 nan 0.000 0.614 66 L N 2.474 123.618 121.223 -0.132 0.000 4.001 66 L HA -0.241 4.100 4.340 0.000 0.000 0.413 66 L C 0.008 176.737 176.870 -0.235 0.000 1.185 66 L CA 0.465 55.221 54.840 -0.140 0.000 0.963 66 L CB -1.724 40.347 42.059 0.020 0.000 1.976 66 L HN 0.821 nan 8.230 nan 0.000 0.939 67 Y N 0.248 120.267 120.300 -0.468 0.000 2.328 67 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 67 Y C -0.210 175.320 175.900 -0.617 0.000 1.008 67 Y CA -0.521 57.397 58.100 -0.302 0.000 1.129 67 Y CB 0.691 39.175 38.460 0.039 0.000 1.185 67 Y HN 0.011 nan 8.280 nan 0.000 0.476 68 Y N 3.593 123.585 120.300 -0.512 0.000 2.504 68 Y HA 0.283 4.833 4.550 0.000 0.000 0.344 68 Y C -0.348 175.268 175.900 -0.473 0.000 1.023 68 Y CA -1.488 56.434 58.100 -0.296 0.000 1.020 68 Y CB 1.277 39.654 38.460 -0.140 0.000 1.282 68 Y HN 0.551 nan 8.280 nan 0.000 0.454 69 D N 2.193 122.578 120.400 -0.025 0.000 2.344 69 D HA 0.086 4.726 4.640 0.000 0.000 0.244 69 D C 0.007 176.341 176.300 0.056 0.000 1.134 69 D CA 0.376 54.390 54.000 0.023 0.000 0.930 69 D CB 0.603 41.483 40.800 0.132 0.000 1.175 69 D HN 0.698 nan 8.370 nan 0.000 0.437 70 N N 0.248 118.999 118.700 0.085 0.000 2.878 70 N HA -0.191 4.549 4.740 0.000 0.000 0.247 70 N C 0.947 176.546 175.510 0.149 0.000 1.021 70 N CA 0.574 53.710 53.050 0.144 0.000 0.873 70 N CB -0.850 37.717 38.487 0.134 0.000 1.128 70 N HN 0.476 nan 8.380 nan 0.000 0.571 71 R N -0.519 119.979 120.500 -0.003 0.000 2.062 71 R HA 0.009 4.349 4.340 0.000 0.000 0.229 71 R C 0.147 176.367 176.300 -0.133 0.000 1.128 71 R CA 0.943 56.953 56.100 -0.150 0.000 0.960 71 R CB -0.099 30.027 30.300 -0.289 0.000 0.855 71 R HN 0.186 nan 8.270 nan 0.000 0.432 72 Y N -0.121 120.215 120.300 0.059 0.000 2.526 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.414 176.487 175.900 0.287 0.000 1.156 72 Y CA -0.159 57.999 58.100 0.096 0.000 1.419 72 Y CB 0.173 38.668 38.460 0.059 0.000 1.250 72 Y HN 0.018 nan 8.280 nan 0.000 0.540 73 W N 0.448 121.798 121.300 0.084 0.000 2.848 73 W HA 0.475 5.135 4.660 0.000 0.000 0.396 73 W C -0.352 176.077 176.519 -0.150 0.000 1.553 73 W CA -1.353 55.954 57.345 -0.063 0.000 1.488 73 W CB 0.292 29.702 29.460 -0.083 0.000 1.732 73 W HN 0.133 nan 8.180 nan 0.000 0.681 74 T N 2.348 116.784 114.554 -0.198 0.000 2.799 74 T HA 0.314 4.664 4.350 0.000 0.000 0.286 74 T C 0.048 174.557 174.700 -0.319 0.000 0.973 74 T CA -0.564 61.277 62.100 -0.431 0.000 1.035 74 T CB 0.542 68.846 68.868 -0.939 0.000 0.932 74 T HN 0.200 nan 8.240 nan 0.000 0.469 75 M N 4.243 123.814 119.600 -0.049 0.000 2.219 75 M HA 0.160 4.640 4.480 0.000 0.000 0.353 75 M C -0.387 176.117 176.300 0.340 0.000 1.304 75 M CA -0.365 55.021 55.300 0.144 0.000 1.115 75 M CB 0.474 33.138 32.600 0.107 0.000 1.664 75 M HN 0.694 nan 8.290 nan 0.000 0.459 76 W N 8.835 130.318 121.300 0.306 0.000 2.387 76 W HA 0.195 4.855 4.660 0.000 0.000 0.310 76 W C -0.150 176.479 176.519 0.182 0.000 1.181 76 W CA -0.231 57.317 57.345 0.339 0.000 1.333 76 W CB 0.421 30.049 29.460 0.280 0.000 1.286 76 W HN 0.896 nan 8.180 nan 0.000 0.455 77 K N 1.877 122.064 120.400 -0.354 0.000 1.751 77 K HA -0.304 4.016 4.320 0.000 0.000 0.134 77 K C -0.349 176.210 176.600 -0.069 0.000 1.167 77 K CA 1.372 57.477 56.287 -0.304 0.000 0.330 77 K CB -1.371 30.875 32.500 -0.423 0.000 0.663 77 K HN 0.527 nan 8.250 nan 0.000 0.817 78 L N 1.224 122.426 121.223 -0.034 0.000 2.333 78 L HA 0.481 4.821 4.340 0.000 0.000 0.263 78 L C -2.404 174.431 176.870 -0.058 0.000 1.014 78 L CA -2.316 52.525 54.840 0.002 0.000 0.820 78 L CB 1.838 43.928 42.059 0.051 0.000 1.352 78 L HN 0.336 nan 8.230 nan 0.000 0.421 79 P HA 0.086 nan 4.420 nan 0.000 0.266 79 P C -0.707 176.230 177.300 -0.605 0.000 1.195 79 P CA 0.257 63.121 63.100 -0.393 0.000 0.768 79 P CB 0.321 31.620 31.700 -0.668 0.000 0.838 80 M N 3.065 122.476 119.600 -0.315 0.000 3.213 80 M HA 0.218 4.698 4.480 0.000 0.000 0.275 80 M C -0.470 175.757 176.300 -0.122 0.000 1.424 80 M CA -0.176 55.032 55.300 -0.153 0.000 1.561 80 M CB -0.798 31.793 32.600 -0.016 0.000 1.109 80 M HN 0.169 nan 8.290 nan 0.000 0.552 81 F N 0.897 120.902 119.950 0.093 0.000 2.572 81 F HA 0.318 4.845 4.527 0.000 0.000 0.370 81 F C 1.615 177.453 175.800 0.064 0.000 1.103 81 F CA 0.847 58.895 58.000 0.080 0.000 1.286 81 F CB 0.079 39.114 39.000 0.058 0.000 1.105 81 F HN 0.798 nan 8.300 nan 0.000 0.583 82 G N 0.854 109.800 108.800 0.243 0.000 2.184 82 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 82 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 82 G C 0.312 175.273 174.900 0.101 0.000 0.975 82 G CA -0.149 45.039 45.100 0.147 0.000 0.642 82 G HN 0.996 nan 8.290 nan 0.000 0.536 83 C N 1.053 120.411 119.300 0.095 0.000 2.648 83 C HA 0.671 5.131 4.460 0.000 0.000 0.415 83 C C 1.544 176.566 174.990 0.052 0.000 1.366 83 C CA 0.203 59.261 59.018 0.067 0.000 1.756 83 C CB -0.405 27.370 27.740 0.058 0.000 2.549 83 C HN 0.496 nan 8.230 nan 0.000 0.597 84 R N 2.363 122.888 120.500 0.041 0.000 2.629 84 R HA 0.247 4.587 4.340 0.000 0.000 0.408 84 R C -0.943 175.371 176.300 0.023 0.000 1.057 84 R CA -0.133 55.982 56.100 0.025 0.000 1.119 84 R CB 0.205 30.516 30.300 0.019 0.000 1.403 84 R HN 0.741 nan 8.270 nan 0.000 0.576 85 D N 0.293 120.712 120.400 0.031 0.000 2.473 85 D HA 0.230 4.870 4.640 0.000 0.000 0.253 85 D C -2.029 174.292 176.300 0.036 0.000 1.233 85 D CA -2.433 51.586 54.000 0.030 0.000 0.908 85 D CB 2.016 42.834 40.800 0.031 0.000 1.170 85 D HN -0.221 nan 8.370 nan 0.000 0.558 86 P HA -0.133 nan 4.420 nan 0.000 0.218 86 P C 1.710 179.035 177.300 0.042 0.000 1.148 86 P CA 0.926 64.052 63.100 0.044 0.000 0.822 86 P CB 0.141 31.867 31.700 0.043 0.000 0.784 87 M N -0.928 118.693 119.600 0.035 0.000 2.149 87 M HA -0.173 4.307 4.480 0.000 0.000 0.261 87 M C 2.152 178.474 176.300 0.036 0.000 1.064 87 M CA 1.620 56.939 55.300 0.032 0.000 1.102 87 M CB -1.712 30.904 32.600 0.026 0.000 1.369 87 M HN 0.111 nan 8.290 nan 0.000 0.408 88 Q N -0.341 119.484 119.800 0.041 0.000 2.124 88 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 88 Q C 2.108 178.141 176.000 0.056 0.000 0.977 88 Q CA 1.377 57.209 55.803 0.049 0.000 0.850 88 Q CB 0.134 28.902 28.738 0.051 0.000 0.901 88 Q HN 0.361 nan 8.270 nan 0.000 0.429 89 V N 0.809 120.755 119.914 0.053 0.000 2.307 89 V HA -0.268 3.852 4.120 0.000 0.000 0.245 89 V C 2.215 178.332 176.094 0.039 0.000 1.045 89 V CA 1.423 63.754 62.300 0.052 0.000 1.024 89 V CB -0.544 31.311 31.823 0.053 0.000 0.651 89 V HN 0.360 nan 8.190 nan 0.000 0.449 90 L N -0.471 120.773 121.223 0.036 0.000 2.042 90 L HA -0.203 4.137 4.340 0.000 0.000 0.210 90 L C 2.816 179.693 176.870 0.011 0.000 1.076 90 L CA 1.741 56.595 54.840 0.023 0.000 0.749 90 L CB -0.656 41.419 42.059 0.026 0.000 0.893 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 R N -0.354 120.161 120.500 0.025 0.000 2.096 91 R HA -0.143 4.197 4.340 0.000 0.000 0.235 91 R C 2.243 178.563 176.300 0.033 0.000 1.127 91 R CA 1.047 57.163 56.100 0.027 0.000 0.968 91 R CB -0.195 30.129 30.300 0.041 0.000 0.861 91 R HN 0.357 nan 8.270 nan 0.000 0.440 92 E N 0.731 120.965 120.200 0.057 0.000 2.106 92 E HA -0.123 4.227 4.350 0.000 0.000 0.192 92 E C 2.068 178.609 176.600 -0.098 0.000 0.984 92 E CA 0.854 57.306 56.400 0.087 0.000 0.806 92 E CB -0.132 29.684 29.700 0.194 0.000 0.750 92 E HN 0.370 nan 8.360 nan 0.000 0.458 93 I N 0.612 121.124 120.570 -0.096 0.000 2.118 93 I HA -0.286 3.884 4.170 0.000 0.000 0.241 93 I C 2.437 178.440 176.117 -0.190 0.000 1.070 93 I CA 0.955 62.160 61.300 -0.158 0.000 1.327 93 I CB -0.465 37.487 38.000 -0.081 0.000 1.034 93 I HN -0.056 nan 8.210 nan 0.000 0.405 94 V N 1.093 120.937 119.914 -0.116 0.000 2.287 94 V HA -0.335 3.785 4.120 0.000 0.000 0.248 94 V C 2.720 178.723 176.094 -0.152 0.000 1.053 94 V CA 2.174 64.410 62.300 -0.108 0.000 1.027 94 V CB -1.066 30.724 31.823 -0.054 0.000 0.646 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 A N -1.205 121.537 122.820 -0.131 0.000 1.902 95 A HA -0.279 4.041 4.320 0.000 0.000 0.217 95 A C 2.421 179.746 177.584 -0.432 0.000 1.181 95 A CA 2.047 54.022 52.037 -0.104 0.000 0.623 95 A CB -1.127 17.958 19.000 0.142 0.000 0.818 95 A HN 0.632 nan 8.150 nan 0.000 0.443 96 C N -0.022 118.743 119.300 -0.893 0.000 2.453 96 C HA -0.100 4.360 4.460 0.000 0.000 0.277 96 C C 3.194 177.741 174.990 -0.739 0.000 1.262 96 C CA 2.281 60.350 59.018 -1.583 0.000 1.718 96 C CB -1.433 25.332 27.740 -1.626 0.000 2.031 96 C HN 0.735 nan 8.230 nan 0.000 0.480 97 T N -1.030 113.255 114.554 -0.449 0.000 2.881 97 T HA -0.213 4.137 4.350 0.000 0.000 0.270 97 T C 1.868 176.437 174.700 -0.217 0.000 1.068 97 T CA 1.860 63.801 62.100 -0.264 0.000 1.131 97 T CB -0.492 68.261 68.868 -0.191 0.000 0.871 97 T HN 0.741 nan 8.240 nan 0.000 0.479 98 K N 1.385 121.648 120.400 -0.229 0.000 2.031 98 K HA 0.179 4.499 4.320 0.000 0.000 0.205 98 K C 2.632 179.103 176.600 -0.214 0.000 1.049 98 K CA 0.966 57.148 56.287 -0.175 0.000 0.939 98 K CB -0.541 31.881 32.500 -0.129 0.000 0.717 98 K HN 0.372 nan 8.250 nan 0.000 0.438 99 A N 0.183 122.834 122.820 -0.282 0.000 1.969 99 A HA -0.022 4.298 4.320 0.000 0.000 0.218 99 A C 0.518 177.652 177.584 -0.751 0.000 1.169 99 A CA 0.909 52.685 52.037 -0.435 0.000 0.635 99 A CB -0.136 18.689 19.000 -0.291 0.000 0.810 99 A HN 0.301 nan 8.150 nan 0.000 0.445 100 F N -0.587 119.202 119.950 -0.267 0.000 2.531 100 F HA 0.309 4.836 4.527 0.000 0.000 0.333 100 F C -1.762 173.917 175.800 -0.201 0.000 1.292 100 F CA -1.750 56.108 58.000 -0.236 0.000 1.184 100 F CB 1.580 40.357 39.000 -0.371 0.000 1.426 100 F HN 0.066 nan 8.300 nan 0.000 0.559 101 P HA -0.093 nan 4.420 nan 0.000 0.226 101 P C 0.360 177.621 177.300 -0.065 0.000 1.153 101 P CA 1.300 64.354 63.100 -0.075 0.000 0.777 101 P CB 0.463 32.114 31.700 -0.081 0.000 0.794 102 D N -0.783 119.602 120.400 -0.026 0.000 2.395 102 D HA 0.244 4.884 4.640 0.000 0.000 0.213 102 D C 0.737 176.999 176.300 -0.064 0.000 1.110 102 D CA -0.009 53.966 54.000 -0.043 0.000 0.835 102 D CB 0.688 41.486 40.800 -0.003 0.000 0.965 102 D HN 0.117 nan 8.370 nan 0.000 0.505 103 A N 0.120 122.914 122.820 -0.044 0.000 2.282 103 A HA 0.497 4.817 4.320 0.000 0.000 0.319 103 A C -0.756 176.715 177.584 -0.188 0.000 1.121 103 A CA -0.476 51.529 52.037 -0.053 0.000 0.836 103 A CB 0.633 19.665 19.000 0.054 0.000 1.146 103 A HN -0.013 nan 8.150 nan 0.000 0.494 104 Y N 0.174 120.341 120.300 -0.222 0.000 2.359 104 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 104 Y C 0.246 176.071 175.900 -0.125 0.000 1.143 104 Y CA 0.529 58.473 58.100 -0.261 0.000 1.318 104 Y CB 1.091 39.294 38.460 -0.428 0.000 1.234 104 Y HN 0.309 nan 8.280 nan 0.000 0.522 105 V N 4.941 124.936 119.914 0.135 0.000 2.638 105 V HA 0.566 4.686 4.120 0.000 0.000 0.306 105 V C -0.654 175.550 176.094 0.182 0.000 1.052 105 V CA -1.163 61.251 62.300 0.190 0.000 0.885 105 V CB 1.858 33.684 31.823 0.006 0.000 0.999 105 V HN 0.776 nan 8.190 nan 0.000 0.424 106 R N 3.826 124.456 120.500 0.216 0.000 2.686 106 R HA 0.843 5.183 4.340 0.000 0.000 0.286 106 R C -1.612 174.595 176.300 -0.154 0.000 0.969 106 R CA -0.873 55.207 56.100 -0.034 0.000 0.898 106 R CB 2.245 32.457 30.300 -0.147 0.000 1.183 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.546 124.538 121.223 -0.385 0.000 2.289 107 L HA 0.507 4.847 4.340 0.000 0.000 0.285 107 L C -0.581 176.007 176.870 -0.471 0.000 1.049 107 L CA -0.393 54.188 54.840 -0.432 0.000 0.804 107 L CB 1.695 43.404 42.059 -0.584 0.000 1.195 107 L HN 0.665 nan 8.230 nan 0.000 0.428 108 V N 2.284 121.989 119.914 -0.348 0.000 3.074 108 V HA 1.067 5.187 4.120 0.000 0.000 0.314 108 V C -0.644 175.190 176.094 -0.433 0.000 1.117 108 V CA -0.202 61.848 62.300 -0.417 0.000 1.014 108 V CB 1.458 32.982 31.823 -0.497 0.000 1.057 108 V HN 1.162 nan 8.190 nan 0.000 0.438 109 A N 1.606 124.120 122.820 -0.510 0.000 2.486 109 A HA 0.929 5.249 4.320 0.000 0.000 0.300 109 A C -1.504 175.735 177.584 -0.576 0.000 1.048 109 A CA -0.447 51.349 52.037 -0.401 0.000 0.696 109 A CB 1.507 20.483 19.000 -0.040 0.000 1.278 109 A HN 0.857 nan 8.150 nan 0.000 0.405 110 F N 0.888 120.815 119.950 -0.039 0.000 2.480 110 F HA 0.526 5.053 4.527 0.000 0.000 0.329 110 F C 0.076 175.849 175.800 -0.044 0.000 1.091 110 F CA -0.593 57.369 58.000 -0.064 0.000 0.972 110 F CB 2.032 41.037 39.000 0.009 0.000 1.150 110 F HN 0.553 nan 8.300 nan 0.000 0.467 111 D N 1.746 122.193 120.400 0.078 0.000 2.344 111 D HA 0.123 4.763 4.640 0.000 0.000 0.239 111 D C 0.431 176.819 176.300 0.146 0.000 1.064 111 D CA -0.451 53.607 54.000 0.096 0.000 0.829 111 D CB 0.808 41.550 40.800 -0.098 0.000 1.129 111 D HN 0.557 nan 8.370 nan 0.000 0.506 112 N N 3.333 122.141 118.700 0.180 0.000 2.412 112 N HA -0.112 4.628 4.740 0.000 0.000 0.184 112 N C 0.725 176.287 175.510 0.086 0.000 1.101 112 N CA 0.465 53.591 53.050 0.126 0.000 0.881 112 N CB 0.244 38.814 38.487 0.138 0.000 0.969 112 N HN 0.368 nan 8.380 nan 0.000 0.459 113 Q N 1.056 120.914 119.800 0.097 0.000 2.089 113 Q HA 0.113 4.453 4.340 0.000 0.000 0.195 113 Q C 1.337 177.369 176.000 0.054 0.000 0.963 113 Q CA 1.060 56.907 55.803 0.073 0.000 0.834 113 Q CB -0.040 28.751 28.738 0.087 0.000 0.906 113 Q HN 0.445 nan 8.270 nan 0.000 0.452 114 K N 0.740 121.172 120.400 0.054 0.000 2.418 114 K HA -0.013 4.307 4.320 0.000 0.000 0.195 114 K C 0.177 176.792 176.600 0.025 0.000 1.035 114 K CA -0.034 56.272 56.287 0.032 0.000 1.003 114 K CB 0.189 32.700 32.500 0.018 0.000 0.793 114 K HN 0.150 nan 8.250 nan 0.000 0.494 115 Q N 0.843 120.665 119.800 0.036 0.000 2.447 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.348 115 Q C -1.631 174.389 176.000 0.033 0.000 1.421 115 Q CA 0.156 55.977 55.803 0.029 0.000 0.978 115 Q CB -0.942 27.802 28.738 0.010 0.000 1.191 115 Q HN 0.110 nan 8.270 nan 0.000 0.371 116 V N 1.202 121.152 119.914 0.059 0.000 3.077 116 V HA 0.304 4.424 4.120 0.000 0.000 0.299 116 V C -0.947 175.217 176.094 0.117 0.000 1.276 116 V CA -0.565 61.773 62.300 0.065 0.000 0.993 116 V CB 2.171 33.992 31.823 -0.004 0.000 1.076 116 V HN 0.502 nan 8.190 nan 0.000 0.434 117 Q N 2.705 122.595 119.800 0.149 0.000 2.300 117 Q HA 0.249 4.589 4.340 0.000 0.000 0.280 117 Q C 0.127 176.001 176.000 -0.210 0.000 1.033 117 Q CA 0.608 56.387 55.803 -0.039 0.000 0.903 117 Q CB 0.984 29.664 28.738 -0.097 0.000 1.195 117 Q HN 0.762 nan 8.270 nan 0.000 0.386 118 I N 3.926 124.269 120.570 -0.378 0.000 4.288 118 I HA 0.227 4.397 4.170 0.000 0.000 0.331 118 I C -0.385 175.477 176.117 -0.426 0.000 1.322 118 I CA 0.040 61.032 61.300 -0.513 0.000 1.149 118 I CB 0.721 38.115 38.000 -1.010 0.000 1.112 118 I HN 0.773 nan 8.210 nan 0.000 0.403 119 M N -0.549 118.861 119.600 -0.317 0.000 2.682 119 M HA 0.701 5.181 4.480 0.000 0.000 0.272 119 M C -1.532 174.674 176.300 -0.158 0.000 1.232 119 M CA -0.336 54.882 55.300 -0.136 0.000 0.849 119 M CB 2.072 34.704 32.600 0.053 0.000 1.695 119 M HN -0.135 nan 8.290 nan 0.000 0.481 120 G N 2.394 111.162 108.800 -0.055 0.000 2.503 120 G HA2 0.580 4.540 3.960 0.000 0.000 0.305 120 G HA3 0.580 4.540 3.960 0.000 0.000 0.305 120 G C -2.000 172.925 174.900 0.041 0.000 1.575 120 G CA -0.470 44.543 45.100 -0.145 0.000 0.890 120 G HN 1.511 nan 8.290 nan 0.000 0.612 121 F N 0.156 120.083 119.950 -0.038 0.000 2.719 121 F HA 0.763 5.290 4.527 0.000 0.000 0.309 121 F C -1.316 174.494 175.800 0.017 0.000 1.138 121 F CA -1.645 56.371 58.000 0.027 0.000 0.943 121 F CB 1.266 40.381 39.000 0.192 0.000 1.304 121 F HN 0.536 nan 8.300 nan 0.000 0.445 122 L N 2.640 123.985 121.223 0.204 0.000 2.410 122 L HA 0.479 4.819 4.340 0.000 0.000 0.273 122 L C 0.670 177.610 176.870 0.116 0.000 1.152 122 L CA 0.198 55.062 54.840 0.039 0.000 0.855 122 L CB 1.538 43.528 42.059 -0.115 0.000 1.129 122 L HN 0.807 nan 8.230 nan 0.000 0.463 123 V N 1.042 120.964 119.914 0.012 0.000 3.604 123 V HA 0.362 4.482 4.120 0.000 0.000 0.277 123 V C 0.117 176.181 176.094 -0.049 0.000 1.399 123 V CA 0.095 62.412 62.300 0.028 0.000 1.034 123 V CB -0.254 31.570 31.823 0.002 0.000 0.824 123 V HN 0.847 nan 8.190 nan 0.000 0.439 124 Q N 1.702 121.443 119.800 -0.098 0.000 2.320 124 Q HA 0.562 4.902 4.340 0.000 0.000 0.272 124 Q C -1.189 174.644 176.000 -0.280 0.000 1.023 124 Q CA -0.782 54.922 55.803 -0.166 0.000 0.855 124 Q CB 2.652 31.300 28.738 -0.150 0.000 1.367 124 Q HN 0.695 nan 8.270 nan 0.000 0.406 125 R N 2.210 122.477 120.500 -0.389 0.000 2.740 125 R HA 0.708 5.048 4.340 0.000 0.000 0.282 125 R C -2.643 173.338 176.300 -0.531 0.000 0.969 125 R CA -1.854 53.839 56.100 -0.678 0.000 0.918 125 R CB 1.457 31.362 30.300 -0.658 0.000 1.175 125 R HN 0.342 nan 8.270 nan 0.000 0.464 126 P HA -0.027 nan 4.420 nan 0.000 0.266 126 P C 0.008 177.214 177.300 -0.156 0.000 1.195 126 P CA -0.322 62.586 63.100 -0.320 0.000 0.768 126 P CB 0.920 32.444 31.700 -0.293 0.000 0.838 127 K N 0.937 121.292 120.400 -0.075 0.000 2.280 127 K HA -0.059 4.261 4.320 0.000 0.000 0.202 127 K C 2.019 178.652 176.600 0.054 0.000 1.047 127 K CA 1.729 58.018 56.287 0.004 0.000 0.942 127 K CB -1.071 31.428 32.500 -0.002 0.000 0.739 127 K HN 0.775 nan 8.250 nan 0.000 0.457 128 S N -0.111 115.610 115.700 0.034 0.000 2.603 128 S HA 0.267 4.737 4.470 0.000 0.000 0.220 128 S C 0.938 175.609 174.600 0.118 0.000 0.967 128 S CA 0.137 58.375 58.200 0.063 0.000 0.920 128 S CB -0.154 63.072 63.200 0.043 0.000 0.773 128 S HN 0.379 nan 8.310 nan 0.000 0.529 129 A N 1.719 124.638 122.820 0.165 0.000 2.492 129 A HA 0.461 4.781 4.320 0.000 0.000 0.254 129 A C 0.975 178.785 177.584 0.376 0.000 1.091 129 A CA -0.445 51.774 52.037 0.304 0.000 0.768 129 A CB 0.103 19.304 19.000 0.335 0.000 1.028 129 A HN 0.532 nan 8.150 nan 0.000 0.498 130 R N 0.979 121.639 120.500 0.267 0.000 2.535 130 R HA 0.052 4.392 4.340 0.000 0.000 0.323 130 R C -0.421 175.926 176.300 0.080 0.000 0.979 130 R CA 0.371 56.532 56.100 0.101 0.000 1.120 130 R CB 0.536 30.865 30.300 0.049 0.000 1.306 130 R HN 0.877 nan 8.270 nan 0.000 0.540 131 D N 0.270 120.829 120.400 0.265 0.000 2.358 131 D HA -0.027 4.613 4.640 0.000 0.000 0.224 131 D C 0.206 176.681 176.300 0.292 0.000 1.123 131 D CA -0.264 53.867 54.000 0.218 0.000 0.833 131 D CB -0.034 40.908 40.800 0.237 0.000 0.946 131 D HN 0.177 nan 8.370 nan 0.000 0.505 132 W N -0.360 120.989 121.300 0.082 0.000 3.031 132 W HA 0.632 5.292 4.660 0.000 0.000 0.337 132 W C -0.975 175.548 176.519 0.006 0.000 1.187 132 W CA -0.956 56.430 57.345 0.068 0.000 1.166 132 W CB 0.525 30.075 29.460 0.150 0.000 1.437 132 W HN -0.368 nan 8.180 nan 0.000 0.551 133 Q N 2.413 122.203 119.800 -0.016 0.000 2.306 133 Q HA 0.436 4.776 4.340 0.000 0.000 0.265 133 Q C -2.117 173.831 176.000 -0.086 0.000 1.022 133 Q CA -2.054 53.601 55.803 -0.247 0.000 0.853 133 Q CB 2.177 30.784 28.738 -0.219 0.000 1.327 133 Q HN 0.170 nan 8.270 nan 0.000 0.449 134 P HA 0.019 nan 4.420 nan 0.000 0.269 134 P C 0.081 177.382 177.300 0.001 0.000 1.215 134 P CA 0.172 63.273 63.100 0.001 0.000 0.780 134 P CB 0.659 32.307 31.700 -0.085 0.000 0.898 135 A N 3.517 126.374 122.820 0.061 0.000 1.903 135 A HA -0.269 4.051 4.320 0.000 0.000 0.219 135 A C 1.743 179.322 177.584 -0.008 0.000 1.191 135 A CA 2.355 54.415 52.037 0.039 0.000 0.638 135 A CB -1.472 17.573 19.000 0.075 0.000 0.823 135 A HN 0.760 nan 8.150 nan 0.000 0.451 136 N N -1.232 117.459 118.700 -0.015 0.000 2.515 136 N HA -0.058 4.682 4.740 0.000 0.000 0.185 136 N C 0.690 176.158 175.510 -0.071 0.000 1.109 136 N CA 0.854 53.888 53.050 -0.028 0.000 0.903 136 N CB -0.058 38.420 38.487 -0.015 0.000 0.969 136 N HN 0.400 nan 8.380 nan 0.000 0.450 137 K N 0.296 120.625 120.400 -0.117 0.000 2.414 137 K HA 0.250 4.570 4.320 0.000 0.000 0.204 137 K C 1.092 177.542 176.600 -0.250 0.000 1.026 137 K CA -0.230 55.962 56.287 -0.160 0.000 1.108 137 K CB 0.761 33.163 32.500 -0.164 0.000 0.855 137 K HN 0.217 nan 8.250 nan 0.000 0.517 138 R N 0.936 121.240 120.500 -0.325 0.000 2.148 138 R HA -0.006 4.334 4.340 0.000 0.000 0.223 138 R C 0.936 176.765 176.300 -0.785 0.000 1.088 138 R CA 0.680 56.382 56.100 -0.664 0.000 0.985 138 R CB 0.186 29.989 30.300 -0.828 0.000 0.880 138 R HN 0.064 nan 8.270 nan 0.000 0.451 139 S N -0.420 115.059 115.700 -0.369 0.000 2.568 139 S HA 0.604 5.074 4.470 0.000 0.000 0.293 139 S C -0.183 174.367 174.600 -0.084 0.000 1.089 139 S CA -0.924 57.183 58.200 -0.154 0.000 0.945 139 S CB 2.289 65.538 63.200 0.081 0.000 1.077 139 S HN -0.000 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556