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 3dwt_1_E DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.805 176.094 -0.481 0.000 1.182 2 V CA 0.000 61.953 62.300 -0.579 0.000 1.235 2 V CB 0.000 31.464 31.823 -0.598 0.000 1.184 3 Q N 2.779 122.432 119.800 -0.244 0.000 2.306 3 Q HA 0.883 5.223 4.340 -0.001 0.000 0.265 3 Q C -1.510 174.432 176.000 -0.096 0.000 1.022 3 Q CA -1.022 54.708 55.803 -0.121 0.000 0.853 3 Q CB 2.819 31.521 28.738 -0.060 0.000 1.327 3 Q HN 0.807 nan 8.270 nan 0.000 0.449 4 L N 2.179 123.380 121.223 -0.036 0.000 2.333 4 L HA 0.591 4.930 4.340 -0.001 0.000 0.280 4 L C -0.868 176.004 176.870 0.002 0.000 1.004 4 L CA -1.223 53.599 54.840 -0.030 0.000 0.820 4 L CB 1.985 44.027 42.059 -0.029 0.000 1.247 4 L HN 0.507 nan 8.230 nan 0.000 0.416 5 V N 2.267 122.178 119.914 -0.005 0.000 2.472 5 V HA 0.307 4.426 4.120 -0.001 0.000 0.290 5 V C -0.130 175.992 176.094 0.047 0.000 1.037 5 V CA -0.661 61.652 62.300 0.023 0.000 0.908 5 V CB 1.817 33.645 31.823 0.010 0.000 0.985 5 V HN 0.705 nan 8.190 nan 0.000 0.454 6 E N 2.599 122.849 120.200 0.083 0.000 2.063 6 E HA 0.435 4.784 4.350 -0.001 0.000 0.265 6 E C -0.515 176.167 176.600 0.136 0.000 0.919 6 E CA -0.221 56.268 56.400 0.149 0.000 0.756 6 E CB 1.375 31.190 29.700 0.193 0.000 1.120 6 E HN 0.715 nan 8.360 nan 0.000 0.414 7 S N 1.302 117.084 115.700 0.137 0.000 2.686 7 S HA 0.720 5.189 4.470 -0.001 0.000 0.270 7 S C 0.549 175.189 174.600 0.067 0.000 1.194 7 S CA -0.143 58.105 58.200 0.081 0.000 0.990 7 S CB 1.058 64.294 63.200 0.060 0.000 1.029 7 S HN 0.815 nan 8.310 nan 0.000 0.560 8 G N -0.889 107.917 108.800 0.009 0.000 2.888 8 G HA2 0.374 4.333 3.960 -0.001 0.000 0.441 8 G HA3 0.374 4.333 3.960 -0.001 0.000 0.441 8 G C 0.125 174.989 174.900 -0.060 0.000 1.461 8 G CA -0.398 44.674 45.100 -0.046 0.000 0.897 8 G HN 1.963 nan 8.290 nan 0.000 0.547 9 G N -1.965 106.766 108.800 -0.115 0.000 2.459 9 G HA2 0.629 4.588 3.960 -0.001 0.000 0.685 9 G HA3 0.629 4.588 3.960 -0.001 0.000 0.685 9 G C 0.742 175.584 174.900 -0.095 0.000 1.303 9 G CA 0.816 45.844 45.100 -0.119 0.000 0.907 9 G HN 3.164 nan 8.290 nan 0.000 0.632 10 G N -1.387 107.358 108.800 -0.092 0.000 2.346 10 G HA2 0.643 4.603 3.960 -0.001 0.000 0.294 10 G HA3 0.643 4.603 3.960 -0.001 0.000 0.294 10 G C -0.185 174.675 174.900 -0.067 0.000 1.294 10 G CA 0.597 45.658 45.100 -0.066 0.000 0.962 10 G HN 2.553 nan 8.290 nan 0.000 0.508 11 S N -1.354 114.317 115.700 -0.048 0.000 2.451 11 S HA 0.820 5.289 4.470 -0.001 0.000 0.301 11 S C -0.439 174.135 174.600 -0.043 0.000 1.116 11 S CA -0.139 58.038 58.200 -0.039 0.000 1.093 11 S CB 1.795 64.983 63.200 -0.021 0.000 1.017 11 S HN 2.110 nan 8.310 nan 0.000 0.482 12 V N 2.443 122.330 119.914 -0.044 0.000 3.078 12 V HA 0.529 4.649 4.120 -0.001 0.000 0.311 12 V C -0.871 175.206 176.094 -0.028 0.000 1.138 12 V CA -0.863 61.411 62.300 -0.043 0.000 1.007 12 V CB 2.206 33.991 31.823 -0.063 0.000 1.045 12 V HN 1.098 nan 8.190 nan 0.000 0.432 13 Q N 2.609 122.395 119.800 -0.024 0.000 2.293 13 Q HA 0.664 5.003 4.340 -0.001 0.000 0.251 13 Q C 0.186 176.179 176.000 -0.012 0.000 0.930 13 Q CA 0.083 55.877 55.803 -0.014 0.000 0.893 13 Q CB 1.440 30.169 28.738 -0.014 0.000 1.215 13 Q HN 1.159 nan 8.270 nan 0.000 0.425 14 A N 2.339 125.157 122.820 -0.003 0.000 2.587 14 A HA 0.323 4.642 4.320 -0.001 0.000 0.235 14 A C 1.161 178.745 177.584 -0.001 0.000 1.044 14 A CA 0.918 52.957 52.037 0.003 0.000 0.754 14 A CB -0.765 18.239 19.000 0.007 0.000 0.968 14 A HN 1.274 nan 8.150 nan 0.000 0.509 15 G N 1.452 110.253 108.800 0.002 0.000 2.217 15 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.246 15 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.246 15 G C 1.025 175.917 174.900 -0.012 0.000 0.990 15 G CA 0.562 45.661 45.100 -0.001 0.000 0.627 15 G HN 2.034 nan 8.290 nan 0.000 0.522 16 G N -0.178 108.610 108.800 -0.020 0.000 2.616 16 G HA2 0.582 4.541 3.960 -0.001 0.000 0.268 16 G HA3 0.582 4.541 3.960 -0.001 0.000 0.268 16 G C 0.374 175.242 174.900 -0.054 0.000 1.213 16 G CA 1.072 46.150 45.100 -0.036 0.000 0.926 16 G HN 1.079 nan 8.290 nan 0.000 0.523 17 S N -1.570 114.086 115.700 -0.072 0.000 2.718 17 S HA 0.822 5.292 4.470 -0.001 0.000 0.292 17 S C -0.685 173.829 174.600 -0.143 0.000 1.125 17 S CA -0.698 57.438 58.200 -0.106 0.000 1.013 17 S CB 0.696 63.840 63.200 -0.093 0.000 1.192 17 S HN 0.759 nan 8.310 nan 0.000 0.535 18 L N 1.332 122.441 121.223 -0.191 0.000 4.338 18 L HA 0.267 4.606 4.340 -0.001 0.000 0.261 18 L C -1.245 175.452 176.870 -0.289 0.000 1.038 18 L CA -0.229 54.477 54.840 -0.224 0.000 1.142 18 L CB 1.143 43.048 42.059 -0.258 0.000 1.928 18 L HN 0.812 nan 8.230 nan 0.000 0.545 19 R N 5.670 126.028 120.500 -0.236 0.000 2.272 19 R HA 0.590 4.930 4.340 -0.001 0.000 0.323 19 R C -1.189 174.963 176.300 -0.247 0.000 1.002 19 R CA -0.610 55.341 56.100 -0.247 0.000 0.900 19 R CB 0.748 30.955 30.300 -0.156 0.000 1.151 19 R HN 0.585 nan 8.270 nan 0.000 0.507 20 L N 2.167 123.153 121.223 -0.394 0.000 2.439 20 L HA 0.242 4.582 4.340 -0.001 0.000 0.269 20 L C 0.449 177.250 176.870 -0.116 0.000 1.179 20 L CA 0.063 54.679 54.840 -0.373 0.000 0.828 20 L CB 1.373 42.908 42.059 -0.873 0.000 1.106 20 L HN 0.570 nan 8.230 nan 0.000 0.467 21 S N 1.173 116.971 115.700 0.163 0.000 2.548 21 S HA 0.617 5.086 4.470 -0.001 0.000 0.286 21 S C -1.373 173.474 174.600 0.413 0.000 1.098 21 S CA -0.553 57.819 58.200 0.287 0.000 0.930 21 S CB 1.739 65.012 63.200 0.122 0.000 1.070 21 S HN 0.722 nan 8.310 nan 0.000 0.480 22 c N 3.228 122.018 118.600 0.317 0.000 2.608 22 c HA 0.825 5.394 4.570 -0.001 0.000 0.325 22 c C -0.735 173.379 174.090 0.039 0.000 1.147 22 c CA -0.032 56.371 56.329 0.123 0.000 1.359 22 c CB 0.519 42.966 42.510 -0.105 0.000 1.912 22 c HN 0.896 nan 8.230 nan 0.000 0.466 23 T N 4.279 118.826 114.554 -0.012 0.000 2.861 23 T HA 0.736 5.086 4.350 -0.001 0.000 0.287 23 T C -0.240 174.403 174.700 -0.096 0.000 1.003 23 T CA -0.208 61.846 62.100 -0.077 0.000 0.977 23 T CB 1.645 70.466 68.868 -0.080 0.000 0.996 23 T HN 1.107 nan 8.240 nan 0.000 0.448 24 A N 2.191 124.919 122.820 -0.154 0.000 2.290 24 A HA 0.755 5.075 4.320 -0.001 0.000 0.310 24 A C 0.300 177.784 177.584 -0.167 0.000 1.202 24 A CA -0.514 51.436 52.037 -0.145 0.000 0.837 24 A CB 0.742 19.680 19.000 -0.104 0.000 1.139 24 A HN 0.678 nan 8.150 nan 0.000 0.509 25 S N 1.559 117.176 115.700 -0.139 0.000 2.648 25 S HA 0.681 5.150 4.470 -0.001 0.000 0.305 25 S C 0.444 174.975 174.600 -0.115 0.000 1.094 25 S CA 0.329 58.460 58.200 -0.115 0.000 0.983 25 S CB 0.960 64.111 63.200 -0.082 0.000 1.101 25 S HN 2.497 nan 8.310 nan 0.000 0.514 26 G N 1.235 109.984 108.800 -0.085 0.000 2.438 26 G HA2 0.244 4.203 3.960 -0.001 0.000 0.191 26 G HA3 0.244 4.203 3.960 -0.001 0.000 0.191 26 G C 0.351 175.207 174.900 -0.073 0.000 0.240 26 G CA 0.324 45.384 45.100 -0.067 0.000 1.036 26 G HN 1.250 nan 8.290 nan 0.000 0.458 27 G N 0.488 109.261 108.800 -0.045 0.000 2.664 27 G HA2 0.914 4.873 3.960 -0.001 0.000 0.303 27 G HA3 0.914 4.873 3.960 -0.001 0.000 0.303 27 G C -0.478 174.437 174.900 0.025 0.000 1.243 27 G CA 0.517 45.608 45.100 -0.016 0.000 0.826 27 G HN 1.309 nan 8.290 nan 0.000 0.498 32 Y N 3.469 123.808 120.300 0.065 0.000 2.163 32 Y HA -0.037 4.513 4.550 -0.001 0.000 0.288 32 Y C 2.604 178.603 175.900 0.164 0.000 1.136 32 Y CA 2.877 60.972 58.100 -0.009 0.000 1.147 32 Y CB -0.544 37.864 38.460 -0.085 0.000 0.987 32 Y HN 0.800 nan 8.280 nan 0.000 0.509 33 S N -1.941 113.854 115.700 0.158 0.000 2.520 33 S HA -0.179 4.290 4.470 -0.001 0.000 0.249 33 S C 1.578 176.201 174.600 0.038 0.000 0.983 33 S CA 1.515 59.753 58.200 0.065 0.000 0.958 33 S CB -0.998 62.247 63.200 0.076 0.000 0.750 33 S HN 0.488 nan 8.310 nan 0.000 0.527 34 T N 1.098 115.730 114.554 0.131 0.000 3.081 34 T HA 0.315 4.664 4.350 -0.001 0.000 0.255 34 T C -0.015 174.648 174.700 -0.063 0.000 1.113 34 T CA 0.164 62.284 62.100 0.034 0.000 1.082 34 T CB -0.241 68.645 68.868 0.029 0.000 0.939 34 T HN 0.362 nan 8.240 nan 0.000 0.506 35 F N 1.396 121.215 119.950 -0.218 0.000 2.403 35 F HA 0.582 5.108 4.527 -0.001 0.000 0.326 35 F C 0.728 176.379 175.800 -0.248 0.000 1.081 35 F CA -1.404 56.458 58.000 -0.231 0.000 1.041 35 F CB 1.075 39.909 39.000 -0.278 0.000 1.234 35 F HN -0.250 nan 8.300 nan 0.000 0.503 36 S N 1.809 117.493 115.700 -0.027 0.000 2.482 36 S HA 0.802 5.271 4.470 -0.001 0.000 0.303 36 S C -0.811 173.936 174.600 0.245 0.000 1.091 36 S CA -0.607 57.546 58.200 -0.080 0.000 1.057 36 S CB 1.127 63.968 63.200 -0.599 0.000 1.031 36 S HN 0.365 nan 8.310 nan 0.000 0.485 37 L N 1.652 123.058 121.223 0.304 0.000 2.341 37 L HA 0.951 5.291 4.340 -0.001 0.000 0.267 37 L C 0.346 177.412 176.870 0.326 0.000 1.009 37 L CA -0.564 54.466 54.840 0.317 0.000 0.819 37 L CB 2.167 44.288 42.059 0.104 0.000 1.323 37 L HN 0.783 nan 8.230 nan 0.000 0.425 38 G N 0.038 108.816 108.800 -0.036 0.000 2.759 38 G HA2 0.499 4.458 3.960 -0.001 0.000 0.297 38 G HA3 0.499 4.458 3.960 -0.001 0.000 0.297 38 G C -2.536 172.213 174.900 -0.252 0.000 1.434 38 G CA -0.512 44.518 45.100 -0.117 0.000 0.980 38 G HN 0.377 nan 8.290 nan 0.000 0.531 39 W N 0.929 122.192 121.300 -0.061 0.000 2.433 39 W HA 0.726 5.386 4.660 -0.000 0.000 0.315 39 W C -0.654 175.843 176.519 -0.036 0.000 1.087 39 W CA -0.479 56.913 57.345 0.079 0.000 1.205 39 W CB 1.479 31.043 29.460 0.173 0.000 1.288 39 W HN 0.295 nan 8.180 nan 0.000 0.504 40 F N 2.179 122.291 119.950 0.271 0.000 2.594 40 F HA 0.700 5.226 4.527 -0.001 0.000 0.335 40 F C 0.405 176.308 175.800 0.173 0.000 1.058 40 F CA -1.546 56.589 58.000 0.225 0.000 0.981 40 F CB 1.639 40.832 39.000 0.322 0.000 1.289 40 F HN 0.259 nan 8.300 nan 0.000 0.490 41 R N 0.703 121.321 120.500 0.198 0.000 2.799 41 R HA 0.706 5.045 4.340 -0.001 0.000 0.270 41 R C -1.919 174.441 176.300 0.100 0.000 1.010 41 R CA -1.070 54.955 56.100 -0.125 0.000 0.916 41 R CB 2.414 32.203 30.300 -0.852 0.000 1.228 41 R HN 0.691 nan 8.270 nan 0.000 0.469 42 Q N 1.484 121.340 119.800 0.093 0.000 2.334 42 Q HA 0.490 4.829 4.340 -0.001 0.000 0.249 42 Q C -1.789 174.276 176.000 0.108 0.000 0.909 42 Q CA -0.489 55.404 55.803 0.151 0.000 0.823 42 Q CB 2.277 31.187 28.738 0.287 0.000 1.353 42 Q HN 0.860 nan 8.270 nan 0.000 0.433 43 A N 4.215 127.082 122.820 0.079 0.000 2.264 43 A HA 0.767 5.086 4.320 -0.001 0.000 0.304 43 A C -2.436 175.190 177.584 0.069 0.000 1.100 43 A CA -1.481 50.601 52.037 0.075 0.000 0.839 43 A CB 0.209 19.248 19.000 0.065 0.000 1.121 43 A HN 0.592 nan 8.150 nan 0.000 0.496 44 P HA 0.326 nan 4.420 nan 0.000 0.265 44 P C 0.899 178.224 177.300 0.042 0.000 1.222 44 P CA 1.758 64.889 63.100 0.051 0.000 0.767 44 P CB 0.592 32.320 31.700 0.046 0.000 0.801 45 G N 2.747 111.570 108.800 0.038 0.000 2.850 45 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.207 45 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.207 45 G C 0.085 175.004 174.900 0.031 0.000 1.302 45 G CA -0.506 44.612 45.100 0.030 0.000 0.832 45 G HN 0.529 nan 8.290 nan 0.000 0.543 46 Q N 1.536 121.358 119.800 0.036 0.000 2.492 46 Q HA 0.488 4.827 4.340 -0.001 0.000 0.238 46 Q C 0.336 176.362 176.000 0.042 0.000 1.045 46 Q CA 0.106 55.931 55.803 0.037 0.000 0.934 46 Q CB 0.792 29.554 28.738 0.039 0.000 1.276 46 Q HN 0.676 nan 8.270 nan 0.000 0.521 47 E N 0.682 120.907 120.200 0.042 0.000 2.620 47 E HA 0.145 4.494 4.350 -0.001 0.000 0.255 47 E C -0.368 176.273 176.600 0.068 0.000 1.346 47 E CA -0.547 55.880 56.400 0.044 0.000 1.013 47 E CB 0.540 30.266 29.700 0.042 0.000 1.131 47 E HN 0.277 nan 8.360 nan 0.000 0.608 48 R N 1.535 122.079 120.500 0.073 0.000 2.216 48 R HA 0.032 4.371 4.340 -0.001 0.000 0.332 48 R C -0.308 176.115 176.300 0.207 0.000 1.056 48 R CA -0.069 56.112 56.100 0.135 0.000 0.901 48 R CB 0.295 30.638 30.300 0.071 0.000 1.039 48 R HN 0.495 nan 8.270 nan 0.000 0.456 49 E N 3.443 123.760 120.200 0.196 0.000 2.232 49 E HA 0.540 4.889 4.350 -0.001 0.000 0.265 49 E C -1.150 175.535 176.600 0.142 0.000 1.001 49 E CA -1.174 55.323 56.400 0.162 0.000 0.870 49 E CB 1.482 31.220 29.700 0.064 0.000 1.175 49 E HN 0.542 nan 8.360 nan 0.000 0.407 50 A N 1.503 124.294 122.820 -0.049 0.000 2.316 50 A HA 0.407 4.726 4.320 -0.001 0.000 0.284 50 A C 0.387 177.828 177.584 -0.238 0.000 1.115 50 A CA -0.665 51.083 52.037 -0.483 0.000 0.812 50 A CB 1.254 19.911 19.000 -0.571 0.000 1.064 50 A HN 0.497 nan 8.150 nan 0.000 0.489 51 V N 0.769 120.557 119.914 -0.211 0.000 2.854 51 V HA 0.517 4.636 4.120 -0.001 0.000 0.236 51 V C 0.957 177.116 176.094 0.107 0.000 1.157 51 V CA 1.469 63.782 62.300 0.020 0.000 1.187 51 V CB -0.017 31.926 31.823 0.200 0.000 0.949 51 V HN 1.252 nan 8.190 nan 0.000 0.488 52 A N -0.832 122.050 122.820 0.103 0.000 2.604 52 A HA 0.926 5.245 4.320 -0.001 0.000 0.295 52 A C -1.155 176.463 177.584 0.057 0.000 1.067 52 A CA 0.129 52.222 52.037 0.095 0.000 0.683 52 A CB 1.677 20.861 19.000 0.306 0.000 1.281 52 A HN 0.834 nan 8.150 nan 0.000 0.407 53 A N 0.416 123.255 122.820 0.032 0.000 2.587 53 A HA 0.847 5.166 4.320 -0.001 0.000 0.293 53 A C -1.363 176.385 177.584 0.272 0.000 1.087 53 A CA -0.267 51.896 52.037 0.209 0.000 0.692 53 A CB 1.217 20.376 19.000 0.265 0.000 1.291 53 A HN 1.901 nan 8.150 nan 0.000 0.407 54 I N 1.137 121.913 120.570 0.344 0.000 2.534 54 I HA 0.631 4.800 4.170 -0.001 0.000 0.286 54 I C 0.129 176.393 176.117 0.245 0.000 1.094 54 I CA -0.552 60.914 61.300 0.275 0.000 1.055 54 I CB 1.355 39.471 38.000 0.193 0.000 1.225 54 I HN 0.972 nan 8.210 nan 0.000 0.435 55 A N 4.992 127.958 122.820 0.242 0.000 2.332 55 A HA 0.622 4.941 4.320 -0.001 0.000 0.258 55 A C 0.594 178.210 177.584 0.053 0.000 1.087 55 A CA 0.154 52.218 52.037 0.044 0.000 0.802 55 A CB 0.576 19.668 19.000 0.154 0.000 1.042 55 A HN 0.862 nan 8.150 nan 0.000 0.489 56 S N 0.696 116.380 115.700 -0.028 0.000 2.298 56 S HA 0.386 4.855 4.470 -0.001 0.000 0.245 56 S C 1.124 175.664 174.600 -0.099 0.000 1.230 56 S CA 0.484 58.649 58.200 -0.057 0.000 1.009 56 S CB -0.112 63.027 63.200 -0.101 0.000 1.019 56 S HN 1.070 nan 8.310 nan 0.000 0.459 57 M N -0.578 118.898 119.600 -0.208 0.000 2.830 57 M HA -0.200 4.280 4.480 -0.001 0.000 0.157 57 M C 0.817 177.002 176.300 -0.192 0.000 0.684 57 M CA 1.925 57.013 55.300 -0.352 0.000 0.597 57 M CB -2.149 29.865 32.600 -0.977 0.000 2.184 57 M HN 1.418 nan 8.290 nan 0.000 0.266 58 G N -1.895 106.864 108.800 -0.068 0.000 4.275 58 G HA2 0.438 4.397 3.960 -0.001 0.000 0.226 58 G HA3 0.438 4.397 3.960 -0.001 0.000 0.226 58 G C 0.688 175.615 174.900 0.045 0.000 1.391 58 G CA 0.603 45.698 45.100 -0.008 0.000 1.225 58 G HN 1.269 nan 8.290 nan 0.000 0.627 59 G N -0.356 108.479 108.800 0.058 0.000 2.225 59 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.272 59 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.272 59 G C 0.660 175.615 174.900 0.092 0.000 0.996 59 G CA 0.769 45.917 45.100 0.080 0.000 0.710 59 G HN 1.096 nan 8.290 nan 0.000 0.522 60 L N 1.467 122.765 121.223 0.125 0.000 2.559 60 L HA 0.437 4.776 4.340 -0.001 0.000 0.282 60 L C 1.315 178.210 176.870 0.040 0.000 1.232 60 L CA 1.436 56.323 54.840 0.077 0.000 0.885 60 L CB 0.643 42.829 42.059 0.211 0.000 1.131 60 L HN 0.468 nan 8.230 nan 0.000 0.498 61 T N 0.364 114.773 114.554 -0.241 0.000 2.876 61 T HA 0.718 5.067 4.350 -0.001 0.000 0.289 61 T C -0.822 173.461 174.700 -0.696 0.000 1.014 61 T CA -0.744 61.189 62.100 -0.279 0.000 0.986 61 T CB 1.205 69.960 68.868 -0.189 0.000 1.021 61 T HN 0.210 nan 8.240 nan 0.000 0.458 62 Y N 0.465 120.563 120.300 -0.337 0.000 2.536 62 Y HA 0.716 5.265 4.550 -0.001 0.000 0.347 62 Y C -0.888 174.699 175.900 -0.522 0.000 1.000 62 Y CA -1.446 56.494 58.100 -0.267 0.000 1.051 62 Y CB 1.806 40.212 38.460 -0.090 0.000 1.259 62 Y HN 0.718 nan 8.280 nan 0.000 0.468 63 Y N -0.091 120.299 120.300 0.149 0.000 2.553 63 Y HA 0.721 5.271 4.550 -0.001 0.000 0.347 63 Y C 0.105 176.019 175.900 0.023 0.000 1.019 63 Y CA -1.665 56.480 58.100 0.075 0.000 1.032 63 Y CB 1.620 40.106 38.460 0.045 0.000 1.284 63 Y HN 0.761 nan 8.280 nan 0.000 0.466 64 A N 1.129 124.030 122.820 0.135 0.000 2.346 64 A HA 0.157 4.476 4.320 -0.001 0.000 0.252 64 A C 0.791 178.388 177.584 0.022 0.000 1.089 64 A CA -0.097 51.962 52.037 0.036 0.000 0.797 64 A CB 0.150 19.137 19.000 -0.022 0.000 1.047 64 A HN 0.902 nan 8.150 nan 0.000 0.494 65 D N 0.715 121.114 120.400 -0.001 0.000 2.084 65 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 65 D C 2.365 178.626 176.300 -0.065 0.000 0.990 65 D CA 2.131 56.120 54.000 -0.018 0.000 0.826 65 D CB -0.480 40.313 40.800 -0.012 0.000 0.971 65 D HN 0.702 nan 8.370 nan 0.000 0.453 66 S N 0.712 116.362 115.700 -0.084 0.000 2.420 66 S HA -0.165 4.304 4.470 -0.001 0.000 0.237 66 S C 2.053 176.519 174.600 -0.224 0.000 1.023 66 S CA 1.648 59.775 58.200 -0.121 0.000 0.991 66 S CB -0.588 62.548 63.200 -0.106 0.000 0.792 66 S HN 0.256 nan 8.310 nan 0.000 0.488 67 V N -2.261 117.467 119.914 -0.309 0.000 3.578 67 V HA 0.426 4.545 4.120 -0.001 0.000 0.290 67 V C 0.563 176.436 176.094 -0.369 0.000 1.376 67 V CA -0.483 61.469 62.300 -0.580 0.000 1.083 67 V CB -0.717 30.435 31.823 -1.119 0.000 0.911 67 V HN 0.344 nan 8.190 nan 0.000 0.433 68 K N 0.950 121.227 120.400 -0.205 0.000 2.436 68 K HA 0.422 4.742 4.320 -0.001 0.000 0.275 68 K C 1.338 177.820 176.600 -0.196 0.000 0.999 68 K CA 1.225 57.384 56.287 -0.214 0.000 0.980 68 K CB 0.453 32.904 32.500 -0.081 0.000 0.919 68 K HN 0.650 nan 8.250 nan 0.000 0.484 69 G N 3.681 112.337 108.800 -0.240 0.000 2.358 69 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.224 69 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.224 69 G C 1.035 175.878 174.900 -0.095 0.000 1.073 69 G CA 0.366 45.380 45.100 -0.142 0.000 0.635 69 G HN 0.689 nan 8.290 nan 0.000 0.509 70 R N -0.743 119.724 120.500 -0.055 0.000 2.087 70 R HA 0.365 4.704 4.340 -0.001 0.000 0.213 70 R C 0.576 177.007 176.300 0.220 0.000 1.137 70 R CA 0.438 56.592 56.100 0.090 0.000 1.022 70 R CB -0.032 30.368 30.300 0.167 0.000 0.920 70 R HN 0.259 nan 8.270 nan 0.000 0.451 71 F N 1.456 121.308 119.950 -0.163 0.000 2.399 71 F HA 0.232 4.758 4.527 -0.002 0.000 0.342 71 F C 0.273 175.956 175.800 -0.196 0.000 1.106 71 F CA -0.369 57.554 58.000 -0.128 0.000 1.196 71 F CB 1.280 40.264 39.000 -0.026 0.000 1.163 71 F HN -0.189 nan 8.300 nan 0.000 0.547 72 T N 5.003 119.617 114.554 0.100 0.000 2.965 72 T HA 0.409 4.758 4.350 -0.001 0.000 0.306 72 T C -0.417 174.433 174.700 0.249 0.000 0.991 72 T CA -0.412 61.779 62.100 0.151 0.000 1.001 72 T CB 1.034 69.936 68.868 0.057 0.000 0.984 72 T HN 0.486 nan 8.240 nan 0.000 0.446 73 I N 3.646 124.492 120.570 0.460 0.000 2.428 73 I HA 0.686 4.855 4.170 -0.001 0.000 0.296 73 I C 0.148 176.418 176.117 0.255 0.000 0.985 73 I CA 0.082 61.577 61.300 0.326 0.000 1.260 73 I CB 0.844 39.050 38.000 0.344 0.000 1.389 73 I HN 0.806 nan 8.210 nan 0.000 0.484 74 S N 7.030 122.866 115.700 0.226 0.000 2.776 74 S HA 0.767 5.237 4.470 -0.001 0.000 0.292 74 S C -0.988 173.731 174.600 0.198 0.000 1.187 74 S CA -1.006 57.303 58.200 0.182 0.000 0.834 74 S CB 2.118 65.400 63.200 0.137 0.000 1.199 74 S HN 0.879 nan 8.310 nan 0.000 0.514 75 R N -0.121 120.480 120.500 0.168 0.000 2.643 75 R HA 0.618 4.957 4.340 -0.001 0.000 0.269 75 R C -2.370 174.022 176.300 0.153 0.000 1.037 75 R CA -0.675 55.540 56.100 0.192 0.000 0.894 75 R CB 1.541 31.975 30.300 0.223 0.000 1.238 75 R HN 0.627 nan 8.270 nan 0.000 0.459 76 D N 1.817 122.303 120.400 0.143 0.000 2.420 76 D HA 0.191 4.830 4.640 -0.001 0.000 0.255 76 D C -0.352 175.994 176.300 0.077 0.000 1.185 76 D CA -0.471 53.579 54.000 0.083 0.000 0.904 76 D CB 1.137 41.956 40.800 0.031 0.000 1.102 76 D HN 0.568 nan 8.370 nan 0.000 0.534 77 N N 2.044 120.831 118.700 0.145 0.000 2.381 77 N HA -0.119 4.620 4.740 -0.001 0.000 0.182 77 N C 1.541 177.076 175.510 0.042 0.000 1.025 77 N CA 0.686 53.863 53.050 0.211 0.000 0.888 77 N CB 0.233 38.853 38.487 0.221 0.000 0.965 77 N HN 0.496 nan 8.380 nan 0.000 0.438 78 A N 1.350 124.175 122.820 0.008 0.000 1.929 78 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 78 A C 1.953 179.489 177.584 -0.080 0.000 1.176 78 A CA 1.112 53.136 52.037 -0.023 0.000 0.628 78 A CB -0.079 18.916 19.000 -0.008 0.000 0.816 78 A HN 0.190 nan 8.150 nan 0.000 0.444 79 K N -0.836 119.499 120.400 -0.107 0.000 2.374 79 K HA 0.093 4.412 4.320 -0.001 0.000 0.196 79 K C -0.458 175.966 176.600 -0.294 0.000 1.023 79 K CA 0.180 56.379 56.287 -0.146 0.000 1.103 79 K CB 0.143 32.588 32.500 -0.091 0.000 0.848 79 K HN 0.428 nan 8.250 nan 0.000 0.528 80 N N 1.426 119.823 118.700 -0.506 0.000 2.725 80 N HA -0.136 4.603 4.740 -0.001 0.000 0.251 80 N C -1.437 173.512 175.510 -0.936 0.000 1.031 80 N CA 1.147 53.434 53.050 -1.272 0.000 0.720 80 N CB -1.264 36.675 38.487 -0.913 0.000 0.930 80 N HN 0.087 nan 8.380 nan 0.000 0.543 81 T N -0.828 113.469 114.554 -0.428 0.000 2.893 81 T HA 0.646 4.995 4.350 -0.001 0.000 0.293 81 T C -0.090 174.695 174.700 0.143 0.000 1.027 81 T CA -0.617 61.432 62.100 -0.084 0.000 0.988 81 T CB 2.315 71.158 68.868 -0.042 0.000 1.043 81 T HN -0.065 nan 8.240 nan 0.000 0.461 82 V N 2.544 122.583 119.914 0.208 0.000 2.547 82 V HA 0.747 4.867 4.120 -0.001 0.000 0.299 82 V C 0.016 176.353 176.094 0.406 0.000 1.040 82 V CA -0.662 61.815 62.300 0.296 0.000 0.913 82 V CB 1.908 33.865 31.823 0.224 0.000 0.992 82 V HN 1.017 nan 8.190 nan 0.000 0.449 83 T N 4.876 119.675 114.554 0.408 0.000 2.886 83 T HA 0.612 4.961 4.350 -0.001 0.000 0.292 83 T C -1.149 173.670 174.700 0.199 0.000 1.012 83 T CA -0.343 61.940 62.100 0.305 0.000 0.982 83 T CB 1.750 70.704 68.868 0.144 0.000 1.018 83 T HN 0.443 nan 8.240 nan 0.000 0.451 84 L N 3.521 124.649 121.223 -0.158 0.000 2.345 84 L HA 0.580 4.919 4.340 -0.001 0.000 0.274 84 L C -0.571 176.058 176.870 -0.400 0.000 0.999 84 L CA -0.567 54.026 54.840 -0.411 0.000 0.849 84 L CB 1.562 42.920 42.059 -1.167 0.000 1.220 84 L HN 0.571 nan 8.230 nan 0.000 0.422 85 Q N 5.262 124.918 119.800 -0.239 0.000 2.377 85 Q HA 0.475 4.815 4.340 -0.001 0.000 0.249 85 Q C -1.254 174.525 176.000 -0.369 0.000 1.005 85 Q CA 0.198 55.849 55.803 -0.253 0.000 0.912 85 Q CB 0.772 29.438 28.738 -0.120 0.000 1.223 85 Q HN 0.669 nan 8.270 nan 0.000 0.459 86 M N 4.230 123.480 119.600 -0.583 0.000 2.084 86 M HA 0.307 4.787 4.480 -0.001 0.000 0.351 86 M C 0.338 176.447 176.300 -0.319 0.000 1.240 86 M CA -0.419 54.393 55.300 -0.814 0.000 1.083 86 M CB 1.047 32.895 32.600 -1.253 0.000 1.593 86 M HN 0.565 nan 8.290 nan 0.000 0.463 87 N N 1.408 120.048 118.700 -0.100 0.000 2.420 87 N HA 0.015 4.755 4.740 -0.001 0.000 0.185 87 N C 0.288 175.799 175.510 0.002 0.000 1.033 87 N CA 0.804 53.828 53.050 -0.043 0.000 0.879 87 N CB 0.307 38.781 38.487 -0.021 0.000 1.071 87 N HN 0.572 nan 8.380 nan 0.000 0.437 88 N N 1.820 120.559 118.700 0.065 0.000 3.170 88 N HA 0.158 4.897 4.740 -0.001 0.000 0.305 88 N C -0.774 174.786 175.510 0.083 0.000 1.499 88 N CA -0.116 52.964 53.050 0.050 0.000 1.110 88 N CB -0.047 38.462 38.487 0.036 0.000 1.390 88 N HN 0.142 nan 8.380 nan 0.000 0.508 89 L N 1.483 122.750 121.223 0.074 0.000 2.559 89 L HA -0.037 4.303 4.340 -0.001 0.000 0.282 89 L C 0.645 177.555 176.870 0.067 0.000 1.232 89 L CA 0.746 55.643 54.840 0.095 0.000 0.885 89 L CB 0.212 42.284 42.059 0.021 0.000 1.131 89 L HN 0.105 nan 8.230 nan 0.000 0.498 90 K N 3.749 124.200 120.400 0.084 0.000 2.395 90 K HA 0.351 4.670 4.320 -0.001 0.000 0.247 90 K C -1.918 174.719 176.600 0.062 0.000 0.973 90 K CA -1.733 54.587 56.287 0.055 0.000 0.828 90 K CB 1.665 34.191 32.500 0.043 0.000 1.272 90 K HN 0.081 nan 8.250 nan 0.000 0.439 91 P HA -0.252 nan 4.420 nan 0.000 0.217 91 P C 0.413 177.751 177.300 0.062 0.000 1.148 91 P CA 1.336 64.464 63.100 0.047 0.000 0.834 91 P CB 0.230 31.950 31.700 0.033 0.000 0.783 92 E N -0.838 119.397 120.200 0.059 0.000 2.338 92 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 92 E C 0.955 177.614 176.600 0.099 0.000 1.007 92 E CA 0.933 57.369 56.400 0.061 0.000 0.849 92 E CB -0.951 28.770 29.700 0.036 0.000 0.774 92 E HN 0.377 nan 8.360 nan 0.000 0.506 93 D N 1.136 121.622 120.400 0.144 0.000 2.323 93 D HA -0.017 4.622 4.640 -0.001 0.000 0.209 93 D C 0.083 176.565 176.300 0.303 0.000 0.973 93 D CA 0.424 54.584 54.000 0.268 0.000 0.874 93 D CB -0.178 40.814 40.800 0.320 0.000 0.930 93 D HN 0.002 nan 8.370 nan 0.000 0.521 94 T N 1.567 116.231 114.554 0.182 0.000 2.831 94 T HA 0.404 4.754 4.350 -0.001 0.000 0.291 94 T C 0.261 175.080 174.700 0.198 0.000 0.981 94 T CA 0.298 62.495 62.100 0.161 0.000 1.174 94 T CB 0.400 69.324 68.868 0.093 0.000 0.929 94 T HN 0.217 nan 8.240 nan 0.000 0.532 95 A N 3.678 126.659 122.820 0.268 0.000 2.441 95 A HA 0.515 4.835 4.320 -0.001 0.000 0.295 95 A C -1.317 176.449 177.584 0.304 0.000 0.992 95 A CA -0.945 51.228 52.037 0.226 0.000 0.603 95 A CB 0.424 19.510 19.000 0.144 0.000 1.385 95 A HN 0.831 nan 8.150 nan 0.000 0.470 96 I N 0.874 121.537 120.570 0.155 0.000 2.325 96 I HA 0.621 4.790 4.170 -0.001 0.000 0.291 96 I C -1.394 174.707 176.117 -0.026 0.000 1.019 96 I CA -0.537 60.795 61.300 0.054 0.000 1.302 96 I CB 0.369 38.303 38.000 -0.111 0.000 1.401 96 I HN 0.519 nan 8.210 nan 0.000 0.485 97 Y N 7.185 127.394 120.300 -0.152 0.000 2.326 97 Y HA 0.401 4.950 4.550 -0.001 0.000 0.337 97 Y C -0.674 175.247 175.900 0.035 0.000 1.023 97 Y CA -0.387 57.742 58.100 0.049 0.000 1.143 97 Y CB 0.731 39.289 38.460 0.163 0.000 1.183 97 Y HN 0.396 nan 8.280 nan 0.000 0.485 98 Y N 1.296 121.898 120.300 0.502 0.000 2.420 98 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 98 Y C 0.253 176.243 175.900 0.150 0.000 1.094 98 Y CA -0.977 57.342 58.100 0.365 0.000 1.126 98 Y CB 1.294 39.992 38.460 0.397 0.000 1.217 98 Y HN 0.632 nan 8.280 nan 0.000 0.462 99 c N 2.558 121.157 118.600 -0.002 0.000 2.370 99 c HA 0.951 5.520 4.570 -0.001 0.000 0.354 99 c C -0.192 173.600 174.090 -0.497 0.000 1.218 99 c CA -0.204 55.787 56.329 -0.563 0.000 2.154 99 c CB -0.718 41.431 42.510 -0.602 0.000 2.391 99 c HN 0.914 nan 8.230 nan 0.000 0.540 100 A N 3.255 125.652 122.820 -0.705 0.000 2.574 100 A HA 0.944 5.263 4.320 -0.001 0.000 0.297 100 A C -0.962 176.413 177.584 -0.348 0.000 1.062 100 A CA 0.115 51.596 52.037 -0.927 0.000 0.686 100 A CB 1.272 19.032 19.000 -2.067 0.000 1.285 100 A HN 2.099 nan 8.150 nan 0.000 0.403 101 A N 0.007 122.864 122.820 0.062 0.000 2.556 101 A HA 0.935 5.254 4.320 -0.001 0.000 0.294 101 A C -1.326 176.540 177.584 0.471 0.000 1.091 101 A CA -0.363 51.944 52.037 0.450 0.000 0.704 101 A CB 1.671 20.908 19.000 0.394 0.000 1.300 101 A HN 2.327 nan 8.150 nan 0.000 0.406 102 V N 1.122 121.219 119.914 0.305 0.000 2.950 102 V HA 0.443 4.562 4.120 -0.001 0.000 0.295 102 V C -1.049 174.829 176.094 -0.361 0.000 1.297 102 V CA -0.656 61.591 62.300 -0.088 0.000 0.962 102 V CB 2.005 33.651 31.823 -0.295 0.000 1.081 102 V HN 0.932 nan 8.190 nan 0.000 0.432 103 R N 4.165 124.280 120.500 -0.643 0.000 2.441 103 R HA 0.561 4.901 4.340 -0.001 0.000 0.300 103 R C 0.360 176.413 176.300 -0.411 0.000 1.284 103 R CA 0.811 56.448 56.100 -0.772 0.000 1.069 103 R CB 0.403 30.271 30.300 -0.719 0.000 1.087 103 R HN 1.013 nan 8.270 nan 0.000 0.519 104 G N 1.313 109.904 108.800 -0.349 0.000 2.427 104 G HA2 0.215 4.174 3.960 -0.001 0.000 0.306 104 G HA3 0.215 4.174 3.960 -0.001 0.000 0.306 104 G C -2.409 172.342 174.900 -0.248 0.000 1.280 104 G CA -0.474 44.477 45.100 -0.248 0.000 0.837 104 G HN 0.318 nan 8.290 nan 0.000 0.482 105 Y N -0.239 119.819 120.300 -0.402 0.000 2.571 105 Y HA 0.776 5.326 4.550 -0.001 0.000 0.341 105 Y C -1.787 173.874 175.900 -0.399 0.000 1.076 105 Y CA -2.210 55.591 58.100 -0.498 0.000 1.029 105 Y CB 1.896 40.198 38.460 -0.262 0.000 1.308 105 Y HN 1.072 nan 8.280 nan 0.000 0.461 106 F N 2.150 121.675 119.950 -0.707 0.000 2.693 106 F HA 0.601 5.127 4.527 -0.001 0.000 0.309 106 F C -1.085 174.201 175.800 -0.856 0.000 1.129 106 F CA -1.786 55.784 58.000 -0.717 0.000 0.948 106 F CB 1.408 40.149 39.000 -0.432 0.000 1.315 106 F HN 0.386 nan 8.300 nan 0.000 0.447 107 M N 1.319 120.693 119.600 -0.376 0.000 2.685 107 M HA 0.448 4.927 4.480 -0.001 0.000 0.355 107 M C -1.089 174.918 176.300 -0.487 0.000 1.197 107 M CA -0.054 55.053 55.300 -0.322 0.000 0.947 107 M CB 0.365 32.873 32.600 -0.153 0.000 1.346 107 M HN 0.655 nan 8.290 nan 0.000 0.516 108 R N 0.260 120.270 120.500 -0.817 0.000 2.710 108 R HA 0.445 4.784 4.340 -0.001 0.000 0.270 108 R C -1.123 174.694 176.300 -0.804 0.000 1.021 108 R CA -0.806 54.888 56.100 -0.677 0.000 0.889 108 R CB 0.891 31.012 30.300 -0.298 0.000 1.243 108 R HN 0.050 nan 8.270 nan 0.000 0.464 109 L N 5.028 126.006 121.223 -0.408 0.000 2.638 109 L HA 0.217 4.556 4.340 -0.001 0.000 0.273 109 L C -1.737 174.921 176.870 -0.355 0.000 1.147 109 L CA -0.798 53.874 54.840 -0.279 0.000 0.941 109 L CB -0.252 41.768 42.059 -0.065 0.000 1.251 109 L HN 0.599 nan 8.230 nan 0.000 0.479 110 P HA 0.105 nan 4.420 nan 0.000 0.280 110 P C -0.581 176.713 177.300 -0.010 0.000 1.278 110 P CA -0.282 62.564 63.100 -0.423 0.000 0.787 110 P CB 0.587 31.809 31.700 -0.795 0.000 1.163 111 S N -2.490 113.343 115.700 0.221 0.000 2.715 111 S HA 0.287 4.756 4.470 -0.001 0.000 0.307 111 S C 1.293 176.350 174.600 0.762 0.000 1.119 111 S CA 0.096 58.575 58.200 0.465 0.000 0.937 111 S CB 0.861 64.255 63.200 0.322 0.000 1.150 111 S HN 0.519 nan 8.310 nan 0.000 0.521 112 S N 0.004 116.111 115.700 0.678 0.000 2.440 112 S HA -0.196 4.273 4.470 -0.001 0.000 0.238 112 S C 1.141 175.874 174.600 0.222 0.000 1.010 112 S CA 1.513 59.847 58.200 0.223 0.000 0.972 112 S CB -1.086 61.983 63.200 -0.217 0.000 0.774 112 S HN 0.855 nan 8.310 nan 0.000 0.501 113 H N 1.460 120.669 119.070 0.231 0.000 2.547 113 H HA 0.292 4.847 4.556 -0.001 0.000 0.272 113 H C 1.668 177.079 175.328 0.139 0.000 0.989 113 H CA 0.753 56.886 56.048 0.142 0.000 1.214 113 H CB -0.232 29.566 29.762 0.060 0.000 1.389 113 H HN 0.437 nan 8.280 nan 0.000 0.577 114 N N 0.065 118.928 118.700 0.271 0.000 2.422 114 N HA -0.012 4.728 4.740 -0.001 0.000 0.181 114 N C -0.581 174.849 175.510 -0.132 0.000 1.080 114 N CA 0.316 53.385 53.050 0.031 0.000 0.893 114 N CB 0.420 38.838 38.487 -0.114 0.000 0.973 114 N HN 0.155 nan 8.380 nan 0.000 0.456 115 F N 0.163 120.194 119.950 0.135 0.000 2.425 115 F HA 0.378 4.905 4.527 -0.001 0.000 0.331 115 F C 1.720 177.589 175.800 0.116 0.000 1.085 115 F CA -0.886 57.140 58.000 0.043 0.000 1.028 115 F CB 1.823 40.663 39.000 -0.266 0.000 1.177 115 F HN -0.273 nan 8.300 nan 0.000 0.487 116 R N 1.263 121.822 120.500 0.098 0.000 2.087 116 R HA 0.185 4.525 4.340 -0.001 0.000 0.213 116 R C -0.541 175.770 176.300 0.018 0.000 1.137 116 R CA 0.464 56.513 56.100 -0.086 0.000 1.022 116 R CB -0.074 29.938 30.300 -0.479 0.000 0.920 116 R HN 0.614 nan 8.270 nan 0.000 0.451 117 Y N -0.394 120.028 120.300 0.203 0.000 2.323 117 Y HA 0.290 4.839 4.550 -0.001 0.000 0.331 117 Y C -0.819 175.059 175.900 -0.036 0.000 1.092 117 Y CA -1.177 57.027 58.100 0.172 0.000 1.150 117 Y CB 1.002 39.546 38.460 0.141 0.000 1.200 117 Y HN 0.060 nan 8.280 nan 0.000 0.472 118 W N 0.522 121.916 121.300 0.157 0.000 2.962 118 W HA 0.657 5.316 4.660 -0.002 0.000 0.341 118 W C 0.144 176.689 176.519 0.043 0.000 1.155 118 W CA -1.142 56.219 57.345 0.027 0.000 1.165 118 W CB 1.324 30.733 29.460 -0.086 0.000 1.435 118 W HN 0.630 nan 8.180 nan 0.000 0.546 119 G N 0.387 109.346 108.800 0.264 0.000 2.557 119 G HA2 0.266 4.226 3.960 -0.001 0.000 0.292 119 G HA3 0.266 4.226 3.960 -0.001 0.000 0.292 119 G C 0.164 175.244 174.900 0.300 0.000 1.237 119 G CA -0.359 44.866 45.100 0.208 0.000 0.978 119 G HN 0.412 nan 8.290 nan 0.000 0.498 120 Q N -0.501 119.443 119.800 0.239 0.000 2.425 120 Q HA 0.223 4.562 4.340 -0.001 0.000 0.204 120 Q C 1.168 177.363 176.000 0.325 0.000 0.933 120 Q CA 0.790 56.740 55.803 0.247 0.000 0.939 120 Q CB 0.435 29.263 28.738 0.150 0.000 1.044 120 Q HN 1.140 nan 8.270 nan 0.000 0.513 121 G N 0.390 109.368 108.800 0.296 0.000 2.629 121 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.686 121 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.686 121 G C -0.815 174.091 174.900 0.010 0.000 1.232 121 G CA -0.552 44.538 45.100 -0.017 0.000 0.803 121 G HN 0.027 nan 8.290 nan 0.000 0.638 122 T N 1.029 115.562 114.554 -0.035 0.000 3.109 122 T HA 0.502 4.851 4.350 -0.001 0.000 0.311 122 T C -0.188 174.521 174.700 0.017 0.000 1.011 122 T CA -0.471 61.650 62.100 0.035 0.000 1.026 122 T CB 1.771 70.698 68.868 0.098 0.000 1.047 122 T HN 0.888 nan 8.240 nan 0.000 0.448 123 Q N 2.494 122.299 119.800 0.008 0.000 2.313 123 Q HA 0.482 4.821 4.340 -0.001 0.000 0.266 123 Q C -1.167 174.823 176.000 -0.016 0.000 0.989 123 Q CA -0.038 55.775 55.803 0.016 0.000 0.890 123 Q CB 0.533 29.281 28.738 0.016 0.000 1.200 123 Q HN 0.500 nan 8.270 nan 0.000 0.396 124 V N 4.491 124.403 119.914 -0.004 0.000 2.443 124 V HA 0.478 4.597 4.120 -0.001 0.000 0.293 124 V C -0.755 175.332 176.094 -0.011 0.000 1.021 124 V CA -0.673 61.574 62.300 -0.090 0.000 0.848 124 V CB 2.136 33.767 31.823 -0.320 0.000 0.998 124 V HN 0.882 nan 8.190 nan 0.000 0.424 125 T N 4.489 119.028 114.554 -0.025 0.000 2.809 125 T HA 0.577 4.926 4.350 -0.001 0.000 0.284 125 T C -0.470 174.225 174.700 -0.007 0.000 0.992 125 T CA -0.394 61.709 62.100 0.003 0.000 0.957 125 T CB 1.627 70.499 68.868 0.006 0.000 0.942 125 T HN 0.302 nan 8.240 nan 0.000 0.439 126 V N 3.955 123.877 119.914 0.013 0.000 2.459 126 V HA 0.728 4.847 4.120 -0.001 0.000 0.295 126 V C 0.076 176.179 176.094 0.015 0.000 1.029 126 V CA -0.690 61.615 62.300 0.009 0.000 0.874 126 V CB 1.660 33.498 31.823 0.024 0.000 0.985 126 V HN 1.060 nan 8.190 nan 0.000 0.438 127 S N 2.523 118.227 115.700 0.007 0.000 2.570 127 S HA 0.669 5.138 4.470 -0.001 0.000 0.286 127 S C -0.159 174.444 174.600 0.006 0.000 1.099 127 S CA -0.588 57.617 58.200 0.009 0.000 0.913 127 S CB 1.773 64.977 63.200 0.006 0.000 1.085 127 S HN 0.761 nan 8.310 nan 0.000 0.480 128 S N 0.641 116.346 115.700 0.008 0.000 2.611 128 S HA 0.651 5.121 4.470 -0.001 0.000 0.252 128 S C 0.411 175.012 174.600 0.003 0.000 1.369 128 S CA 0.698 58.902 58.200 0.006 0.000 0.975 128 S CB -0.057 63.147 63.200 0.007 0.000 0.937 128 S HN 1.744 nan 8.310 nan 0.000 0.584 129 R N 0.000 120.501 120.500 0.002 0.000 2.786 129 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535