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 3kdv_1_E DATA FIRST_RESID -2 DATA SEQUENCE PFTXLHIEFI TDLGAKVTVD VESADKLLDV QRQYGRLGWT SGEVPVGGYQ DATA SEQUENCE FPLENEPDFD WSLIGARKWT NPEGEEXILH RGHAYRRREL EAVDSRKXKL DATA SEQUENCE PAAVKYSRXX KNTDPEHVRE KADGEFEYVT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.228 177.300 -0.121 0.000 1.155 -2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 -2 P CB 0.000 31.914 31.700 0.357 0.000 0.726 -1 F N 2.179 122.133 119.950 0.006 0.000 2.639 -1 F HA 0.310 4.837 4.527 -0.000 0.000 0.302 -1 F C 1.221 177.029 175.800 0.013 0.000 1.097 -1 F CA 0.270 58.276 58.000 0.012 0.000 1.294 -1 F CB 0.717 39.727 39.000 0.016 0.000 1.027 -1 F HN 0.097 nan 8.300 nan 0.000 0.550 3 H N 1.196 120.252 119.070 -0.023 0.000 3.017 3 H HA 0.570 5.126 4.556 -0.000 0.000 0.340 3 H C -1.413 173.860 175.328 -0.091 0.000 1.014 3 H CA -0.365 55.658 56.048 -0.042 0.000 1.341 3 H CB 2.811 32.555 29.762 -0.029 0.000 1.739 3 H HN 0.558 nan 8.280 nan 0.000 0.506 4 I N 2.239 122.774 120.570 -0.059 0.000 2.378 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 4 I C -0.129 175.744 176.117 -0.405 0.000 0.992 4 I CA -0.549 60.592 61.300 -0.265 0.000 1.154 4 I CB 1.570 39.335 38.000 -0.392 0.000 1.315 4 I HN 0.570 nan 8.210 nan 0.000 0.448 5 E N 7.121 127.122 120.200 -0.333 0.000 2.130 5 E HA 0.305 4.655 4.350 -0.000 0.000 0.284 5 E C -1.657 174.780 176.600 -0.271 0.000 1.018 5 E CA -0.473 55.786 56.400 -0.234 0.000 0.817 5 E CB 0.733 30.371 29.700 -0.104 0.000 1.078 5 E HN 0.449 nan 8.360 nan 0.000 0.396 6 F N 3.614 123.579 119.950 0.026 0.000 2.470 6 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 6 F C 0.323 176.079 175.800 -0.074 0.000 1.072 6 F CA -1.011 57.010 58.000 0.035 0.000 0.989 6 F CB 1.012 40.110 39.000 0.162 0.000 1.193 6 F HN 0.326 nan 8.300 nan 0.000 0.481 7 I N 1.643 122.297 120.570 0.141 0.000 2.359 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 7 I C 0.455 176.448 176.117 -0.207 0.000 0.987 7 I CA -0.112 61.162 61.300 -0.042 0.000 1.225 7 I CB 1.304 39.301 38.000 -0.005 0.000 1.366 7 I HN 0.543 nan 8.210 nan 0.000 0.466 8 T N 4.037 118.323 114.554 -0.447 0.000 2.849 8 T HA 0.086 4.436 4.350 -0.000 0.000 0.276 8 T C 1.341 175.762 174.700 -0.465 0.000 0.971 8 T CA -0.402 61.154 62.100 -0.907 0.000 0.949 8 T CB 0.835 69.083 68.868 -1.033 0.000 1.093 8 T HN 0.686 nan 8.240 nan 0.000 0.545 9 D N 0.500 120.674 120.400 -0.378 0.000 2.219 9 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 9 D C 1.370 177.627 176.300 -0.072 0.000 0.970 9 D CA 1.168 55.122 54.000 -0.078 0.000 0.851 9 D CB -0.121 40.734 40.800 0.090 0.000 0.943 9 D HN 0.360 nan 8.370 nan 0.000 0.488 10 L N -0.086 121.070 121.223 -0.111 0.000 2.728 10 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 10 L C 1.595 178.409 176.870 -0.094 0.000 1.197 10 L CA 0.202 54.996 54.840 -0.076 0.000 0.992 10 L CB 0.098 42.123 42.059 -0.056 0.000 1.263 10 L HN 0.210 nan 8.230 nan 0.000 0.484 11 G N 0.097 108.824 108.800 -0.121 0.000 2.175 11 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.265 11 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.265 11 G C 0.512 175.341 174.900 -0.118 0.000 0.979 11 G CA 0.286 45.325 45.100 -0.103 0.000 0.663 11 G HN 0.562 nan 8.290 nan 0.000 0.533 12 A N -0.385 122.334 122.820 -0.168 0.000 2.351 12 A HA 0.639 4.959 4.320 -0.000 0.000 0.257 12 A C 0.592 178.085 177.584 -0.152 0.000 1.087 12 A CA 0.412 52.362 52.037 -0.145 0.000 0.798 12 A CB 0.452 19.364 19.000 -0.146 0.000 1.033 12 A HN 0.446 nan 8.150 nan 0.000 0.488 13 K N 1.479 121.824 120.400 -0.091 0.000 2.267 13 K HA 0.512 4.832 4.320 -0.000 0.000 0.282 13 K C -1.543 175.028 176.600 -0.048 0.000 1.078 13 K CA -0.088 56.163 56.287 -0.061 0.000 0.903 13 K CB 0.481 32.958 32.500 -0.037 0.000 1.111 13 K HN 0.421 nan 8.250 nan 0.000 0.475 14 V N 3.347 123.241 119.914 -0.033 0.000 2.668 14 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 14 V C -0.686 175.456 176.094 0.081 0.000 1.071 14 V CA -0.889 61.418 62.300 0.012 0.000 0.894 14 V CB 2.213 34.017 31.823 -0.031 0.000 1.008 14 V HN 0.730 nan 8.190 nan 0.000 0.425 15 T N 4.142 118.733 114.554 0.062 0.000 2.771 15 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 15 T C -0.343 174.408 174.700 0.086 0.000 0.982 15 T CA -0.415 61.711 62.100 0.043 0.000 0.978 15 T CB 1.696 70.566 68.868 0.004 0.000 0.930 15 T HN 0.345 nan 8.240 nan 0.000 0.447 16 V N 3.787 123.745 119.914 0.073 0.000 2.398 16 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 16 V C -0.011 176.134 176.094 0.086 0.000 1.026 16 V CA -0.972 61.378 62.300 0.083 0.000 0.868 16 V CB 1.524 33.372 31.823 0.041 0.000 0.982 16 V HN 0.810 nan 8.190 nan 0.000 0.443 17 D N 3.049 123.514 120.400 0.109 0.000 2.399 17 D HA 0.421 5.061 4.640 -0.000 0.000 0.241 17 D C -0.332 175.971 176.300 0.005 0.000 1.133 17 D CA 0.251 54.293 54.000 0.070 0.000 0.890 17 D CB 1.553 42.405 40.800 0.087 0.000 1.201 17 D HN 0.279 nan 8.370 nan 0.000 0.432 18 V N 1.787 121.652 119.914 -0.082 0.000 2.686 18 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 18 V C 1.148 177.195 176.094 -0.077 0.000 1.065 18 V CA -0.675 61.594 62.300 -0.052 0.000 0.894 18 V CB 1.867 33.663 31.823 -0.045 0.000 1.004 18 V HN 0.504 nan 8.190 nan 0.000 0.424 19 E N 1.968 122.142 120.200 -0.043 0.000 2.118 19 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 19 E C 0.649 177.216 176.600 -0.054 0.000 0.992 19 E CA 1.501 57.871 56.400 -0.050 0.000 0.804 19 E CB 0.278 29.957 29.700 -0.036 0.000 0.741 19 E HN 0.894 nan 8.360 nan 0.000 0.458 20 S N -3.367 112.307 115.700 -0.043 0.000 2.627 20 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 20 S C 0.348 174.934 174.600 -0.024 0.000 1.130 20 S CA -0.461 57.718 58.200 -0.035 0.000 0.819 20 S CB 0.869 64.054 63.200 -0.025 0.000 1.100 20 S HN 0.000 nan 8.310 nan 0.000 0.465 21 A N 1.072 123.882 122.820 -0.017 0.000 2.024 21 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 21 A C 1.631 179.214 177.584 -0.002 0.000 1.164 21 A CA 1.840 53.873 52.037 -0.008 0.000 0.643 21 A CB -1.102 17.896 19.000 -0.003 0.000 0.806 21 A HN 0.930 nan 8.150 nan 0.000 0.451 22 D N -0.977 119.421 120.400 -0.005 0.000 2.363 22 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 22 D C 1.159 177.459 176.300 -0.001 0.000 1.020 22 D CA 0.738 54.736 54.000 -0.003 0.000 0.892 22 D CB -0.044 40.752 40.800 -0.007 0.000 0.900 22 D HN 0.398 nan 8.370 nan 0.000 0.531 23 K N -0.385 120.016 120.400 0.001 0.000 2.355 23 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 23 K C 1.645 178.259 176.600 0.024 0.000 1.039 23 K CA -0.298 55.994 56.287 0.008 0.000 1.075 23 K CB 0.344 32.847 32.500 0.004 0.000 0.870 23 K HN -0.074 nan 8.250 nan 0.000 0.540 24 L N 1.090 122.326 121.223 0.022 0.000 2.042 24 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 24 L C 1.507 178.412 176.870 0.057 0.000 1.076 24 L CA 1.785 56.647 54.840 0.037 0.000 0.749 24 L CB -0.264 41.810 42.059 0.025 0.000 0.893 24 L HN 0.187 nan 8.230 nan 0.000 0.432 25 L N -0.847 120.402 121.223 0.043 0.000 2.046 25 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 25 L C 2.267 179.159 176.870 0.036 0.000 1.077 25 L CA 1.368 56.233 54.840 0.041 0.000 0.747 25 L CB -0.751 41.323 42.059 0.025 0.000 0.896 25 L HN 0.294 nan 8.230 nan 0.000 0.432 26 D N -0.426 119.990 120.400 0.026 0.000 2.123 26 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 26 D C 2.243 178.571 176.300 0.046 0.000 0.992 26 D CA 1.087 55.097 54.000 0.017 0.000 0.833 26 D CB -0.120 40.682 40.800 0.004 0.000 0.954 26 D HN 0.083 nan 8.370 nan 0.000 0.455 27 V N 0.539 120.512 119.914 0.098 0.000 2.358 27 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 27 V C 2.456 178.718 176.094 0.280 0.000 1.047 27 V CA 1.452 63.872 62.300 0.200 0.000 1.035 27 V CB -0.430 31.529 31.823 0.227 0.000 0.658 27 V HN 0.207 nan 8.190 nan 0.000 0.452 28 Q N -0.420 119.519 119.800 0.233 0.000 2.096 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 28 Q C 2.518 178.606 176.000 0.147 0.000 0.982 28 Q CA 1.652 57.613 55.803 0.264 0.000 0.850 28 Q CB -0.175 28.670 28.738 0.180 0.000 0.901 28 Q HN 0.587 nan 8.270 nan 0.000 0.422 29 R N 0.116 120.652 120.500 0.059 0.000 2.075 29 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 29 R C 2.345 178.614 176.300 -0.052 0.000 1.126 29 R CA 1.457 57.553 56.100 -0.007 0.000 0.963 29 R CB -0.215 30.063 30.300 -0.037 0.000 0.858 29 R HN 0.201 nan 8.270 nan 0.000 0.435 30 Q N 0.471 120.224 119.800 -0.077 0.000 2.061 30 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 30 Q C 1.233 176.984 176.000 -0.415 0.000 0.984 30 Q CA 1.871 57.531 55.803 -0.239 0.000 0.846 30 Q CB -0.306 28.267 28.738 -0.275 0.000 0.902 30 Q HN 0.470 nan 8.270 nan 0.000 0.421 31 Y N -0.845 119.227 120.300 -0.380 0.000 2.523 31 Y HA 0.297 4.847 4.550 -0.000 0.000 0.279 31 Y C 2.072 177.684 175.900 -0.479 0.000 1.139 31 Y CA 0.289 57.952 58.100 -0.727 0.000 1.296 31 Y CB -0.056 37.681 38.460 -1.206 0.000 1.045 31 Y HN 0.295 nan 8.280 nan 0.000 0.538 32 G N 0.584 109.331 108.800 -0.089 0.000 2.402 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 32 G C 1.957 176.851 174.900 -0.009 0.000 1.162 32 G CA 1.226 46.334 45.100 0.013 0.000 0.777 32 G HN 0.357 nan 8.290 nan 0.000 0.539 33 R N 0.655 121.116 120.500 -0.065 0.000 2.139 33 R HA 0.149 4.489 4.340 -0.000 0.000 0.243 33 R C 2.362 178.622 176.300 -0.068 0.000 1.145 33 R CA 1.653 57.717 56.100 -0.060 0.000 0.976 33 R CB -1.203 29.039 30.300 -0.096 0.000 0.866 33 R HN 0.486 nan 8.270 nan 0.000 0.449 34 L N -0.772 120.368 121.223 -0.139 0.000 2.591 34 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 34 L C 1.797 178.732 176.870 0.107 0.000 1.133 34 L CA 0.575 55.362 54.840 -0.089 0.000 0.880 34 L CB 0.132 42.002 42.059 -0.316 0.000 1.033 34 L HN 0.599 nan 8.230 nan 0.000 0.450 35 G N -1.581 107.286 108.800 0.112 0.000 2.157 35 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 35 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 35 G C -0.205 174.851 174.900 0.260 0.000 0.979 35 G CA -0.518 44.678 45.100 0.161 0.000 0.650 35 G HN 0.173 nan 8.290 nan 0.000 0.529 36 W N 1.683 122.933 121.300 -0.084 0.000 2.158 36 W HA 0.562 5.222 4.660 -0.000 0.000 0.339 36 W C 1.077 177.600 176.519 0.008 0.000 1.294 36 W CA 0.355 57.628 57.345 -0.120 0.000 1.231 36 W CB 0.383 29.583 29.460 -0.434 0.000 1.143 36 W HN 0.470 nan 8.180 nan 0.000 0.571 37 T N -0.973 113.780 114.554 0.333 0.000 2.908 37 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 37 T C -0.773 174.225 174.700 0.496 0.000 1.034 37 T CA -1.003 61.320 62.100 0.371 0.000 1.010 37 T CB 2.029 71.032 68.868 0.226 0.000 1.068 37 T HN 0.285 nan 8.240 nan 0.000 0.481 38 S N 0.926 116.870 115.700 0.406 0.000 2.596 38 S HA 0.710 5.180 4.470 -0.000 0.000 0.318 38 S C 0.507 175.206 174.600 0.164 0.000 1.097 38 S CA 0.660 58.989 58.200 0.214 0.000 1.080 38 S CB -0.219 63.014 63.200 0.055 0.000 0.991 38 S HN 1.905 nan 8.310 nan 0.000 0.471 39 G N 4.100 112.965 108.800 0.109 0.000 2.681 39 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 39 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 39 G C -1.284 173.680 174.900 0.106 0.000 1.353 39 G CA -0.603 44.551 45.100 0.091 0.000 0.872 39 G HN 0.669 nan 8.290 nan 0.000 0.557 40 E N -0.952 119.288 120.200 0.067 0.000 2.212 40 E HA 0.552 4.901 4.350 -0.000 0.000 0.270 40 E C 0.339 176.923 176.600 -0.026 0.000 0.956 40 E CA -0.820 55.602 56.400 0.037 0.000 0.825 40 E CB 1.844 31.544 29.700 -0.001 0.000 1.167 40 E HN 0.614 nan 8.360 nan 0.000 0.400 41 V N 3.812 123.677 119.914 -0.081 0.000 2.521 41 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 41 V C -1.828 174.061 176.094 -0.342 0.000 1.034 41 V CA -1.062 61.028 62.300 -0.350 0.000 1.045 41 V CB 0.035 31.679 31.823 -0.298 0.000 0.974 41 V HN 0.520 nan 8.190 nan 0.000 0.480 42 P HA 0.154 nan 4.420 nan 0.000 0.271 42 P C -0.644 176.520 177.300 -0.226 0.000 1.233 42 P CA -0.345 62.583 63.100 -0.286 0.000 0.789 42 P CB 0.247 31.770 31.700 -0.295 0.000 0.951 43 V N 0.439 120.266 119.914 -0.146 0.000 2.479 43 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 43 V C 1.613 177.641 176.094 -0.111 0.000 1.031 43 V CA 0.817 63.051 62.300 -0.110 0.000 1.038 43 V CB -0.454 31.325 31.823 -0.074 0.000 0.981 43 V HN 1.037 nan 8.190 nan 0.000 0.478 44 G N 2.826 111.564 108.800 -0.104 0.000 2.217 44 G HA2 0.157 4.117 3.960 -0.000 0.000 0.246 44 G HA3 0.157 4.117 3.960 -0.000 0.000 0.246 44 G C 0.922 175.747 174.900 -0.126 0.000 0.990 44 G CA 0.013 45.058 45.100 -0.092 0.000 0.627 44 G HN 2.517 nan 8.290 nan 0.000 0.522 45 G N -1.680 106.999 108.800 -0.202 0.000 2.712 45 G HA2 0.191 4.151 3.960 -0.000 0.000 0.683 45 G HA3 0.191 4.151 3.960 -0.000 0.000 0.683 45 G C -0.162 174.544 174.900 -0.322 0.000 1.320 45 G CA -0.140 44.791 45.100 -0.282 0.000 0.847 45 G HN 1.281 nan 8.290 nan 0.000 0.553 46 Y N 0.512 120.643 120.300 -0.282 0.000 2.457 46 Y HA 0.402 4.952 4.550 -0.000 0.000 0.341 46 Y C 1.465 177.021 175.900 -0.574 0.000 1.240 46 Y CA 0.657 58.453 58.100 -0.507 0.000 1.437 46 Y CB 0.619 38.610 38.460 -0.782 0.000 1.328 46 Y HN 0.480 nan 8.280 nan 0.000 0.588 47 Q N 3.053 122.589 119.800 -0.440 0.000 2.456 47 Q HA 0.347 4.687 4.340 -0.000 0.000 0.252 47 Q C -1.506 174.320 176.000 -0.289 0.000 1.042 47 Q CA -0.458 55.170 55.803 -0.290 0.000 0.766 47 Q CB 0.793 29.459 28.738 -0.121 0.000 1.196 47 Q HN 0.444 nan 8.270 nan 0.000 0.504 48 F N 1.636 121.620 119.950 0.056 0.000 2.457 48 F HA 0.543 5.070 4.527 -0.000 0.000 0.330 48 F C -1.962 173.890 175.800 0.088 0.000 1.069 48 F CA -2.848 55.207 58.000 0.093 0.000 1.009 48 F CB 0.205 39.205 39.000 0.001 0.000 1.276 48 F HN 0.285 nan 8.300 nan 0.000 0.492 49 P HA 0.195 nan 4.420 nan 0.000 0.275 49 P C 0.892 178.282 177.300 0.149 0.000 1.227 49 P CA -0.028 63.189 63.100 0.194 0.000 0.781 49 P CB 0.487 32.287 31.700 0.167 0.000 0.906 50 L N 3.211 124.493 121.223 0.099 0.000 2.079 50 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 50 L C 2.220 179.130 176.870 0.067 0.000 1.081 50 L CA 2.048 56.933 54.840 0.075 0.000 0.752 50 L CB -1.849 40.243 42.059 0.055 0.000 0.896 50 L HN 0.388 nan 8.230 nan 0.000 0.433 51 E N 0.199 120.436 120.200 0.062 0.000 2.058 51 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 51 E C 2.033 178.666 176.600 0.055 0.000 0.997 51 E CA 1.338 57.767 56.400 0.048 0.000 0.801 51 E CB -0.418 29.303 29.700 0.035 0.000 0.746 51 E HN 0.786 nan 8.360 nan 0.000 0.450 52 N N 0.610 119.359 118.700 0.082 0.000 2.585 52 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 52 N C 1.736 177.293 175.510 0.077 0.000 1.102 52 N CA 1.150 54.257 53.050 0.095 0.000 0.920 52 N CB 0.073 38.670 38.487 0.183 0.000 0.963 52 N HN 0.432 nan 8.380 nan 0.000 0.447 53 E N 1.635 121.868 120.200 0.055 0.000 2.208 53 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 53 E C -0.265 176.366 176.600 0.051 0.000 0.988 53 E CA 0.552 56.970 56.400 0.029 0.000 0.828 53 E CB -1.581 28.146 29.700 0.046 0.000 0.763 53 E HN 0.376 nan 8.360 nan 0.000 0.478 54 P HA -0.002 nan 4.420 nan 0.000 0.216 54 P C 0.016 177.351 177.300 0.058 0.000 1.153 54 P CA 1.498 64.633 63.100 0.058 0.000 0.844 54 P CB 0.140 31.865 31.700 0.042 0.000 0.787 55 D N -0.995 119.423 120.400 0.031 0.000 2.412 55 D HA 0.169 4.809 4.640 -0.000 0.000 0.276 55 D C -1.175 175.091 176.300 -0.057 0.000 1.196 55 D CA -0.688 53.314 54.000 0.003 0.000 0.905 55 D CB -0.476 40.316 40.800 -0.013 0.000 1.081 55 D HN 0.014 nan 8.370 nan 0.000 0.502 56 F N 1.258 121.025 119.950 -0.306 0.000 2.450 56 F HA 0.345 4.872 4.527 -0.000 0.000 0.332 56 F C -0.098 175.338 175.800 -0.607 0.000 1.093 56 F CA -0.990 56.669 58.000 -0.568 0.000 1.003 56 F CB 1.743 40.169 39.000 -0.957 0.000 1.151 56 F HN -0.026 nan 8.300 nan 0.000 0.474 57 D N 5.294 125.059 120.400 -1.060 0.000 2.441 57 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 57 D C 0.325 176.301 176.300 -0.541 0.000 1.156 57 D CA -0.194 53.435 54.000 -0.619 0.000 0.896 57 D CB 0.154 40.656 40.800 -0.497 0.000 1.028 57 D HN 0.623 nan 8.370 nan 0.000 0.509 58 W N 2.026 123.349 121.300 0.039 0.000 2.538 58 W HA -0.156 4.504 4.660 0.000 0.000 0.254 58 W C 2.471 179.030 176.519 0.067 0.000 1.249 58 W CA 0.603 58.053 57.345 0.174 0.000 1.253 58 W CB -0.169 29.389 29.460 0.163 0.000 1.130 58 W HN 0.425 nan 8.180 nan 0.000 0.618 59 S N 0.300 116.090 115.700 0.151 0.000 2.402 59 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 59 S C 1.643 176.278 174.600 0.059 0.000 1.021 59 S CA 0.918 59.173 58.200 0.092 0.000 0.974 59 S CB -0.921 62.295 63.200 0.026 0.000 0.800 59 S HN 0.347 nan 8.310 nan 0.000 0.484 60 L N 1.144 122.340 121.223 -0.045 0.000 2.351 60 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 60 L C 1.847 178.749 176.870 0.053 0.000 1.127 60 L CA 1.289 56.095 54.840 -0.058 0.000 0.786 60 L CB -0.762 41.136 42.059 -0.268 0.000 0.914 60 L HN 0.573 nan 8.230 nan 0.000 0.443 61 I N -4.978 115.674 120.570 0.137 0.000 4.102 61 I HA 0.477 4.647 4.170 -0.000 0.000 0.325 61 I C 0.902 177.211 176.117 0.320 0.000 1.471 61 I CA 0.126 61.551 61.300 0.209 0.000 1.133 61 I CB 0.596 38.655 38.000 0.097 0.000 1.184 61 I HN 0.036 nan 8.210 nan 0.000 0.451 62 G N 1.722 110.673 108.800 0.253 0.000 2.165 62 G HA2 0.029 3.989 3.960 -0.000 0.000 0.226 62 G HA3 0.029 3.989 3.960 -0.000 0.000 0.226 62 G C -0.035 174.981 174.900 0.193 0.000 1.035 62 G CA -0.049 45.168 45.100 0.194 0.000 0.744 62 G HN 0.956 nan 8.290 nan 0.000 0.501 63 A N -1.351 121.628 122.820 0.264 0.000 2.430 63 A HA 1.183 5.503 4.320 -0.000 0.000 0.300 63 A C 0.079 177.774 177.584 0.185 0.000 1.124 63 A CA 0.696 52.879 52.037 0.243 0.000 0.766 63 A CB 1.546 20.728 19.000 0.303 0.000 1.328 63 A HN 2.048 nan 8.150 nan 0.000 0.424 64 R N -0.455 120.095 120.500 0.084 0.000 2.740 64 R HA 0.844 5.184 4.340 -0.000 0.000 0.273 64 R C -0.362 175.918 176.300 -0.033 0.000 0.998 64 R CA -0.149 55.985 56.100 0.056 0.000 0.900 64 R CB 0.212 30.541 30.300 0.049 0.000 1.223 64 R HN 1.931 nan 8.270 nan 0.000 0.466 65 K N -0.573 119.823 120.400 -0.007 0.000 2.201 65 K HA 0.687 5.007 4.320 -0.000 0.000 0.278 65 K C -0.176 176.419 176.600 -0.009 0.000 1.027 65 K CA 0.196 56.461 56.287 -0.037 0.000 0.909 65 K CB 0.646 33.160 32.500 0.022 0.000 1.062 65 K HN 2.097 nan 8.250 nan 0.000 0.465 66 W N 1.304 122.592 121.300 -0.020 0.000 2.822 66 W HA 0.487 5.147 4.660 -0.000 0.000 0.317 66 W C -0.109 176.405 176.519 -0.008 0.000 1.033 66 W CA -0.798 56.543 57.345 -0.006 0.000 1.252 66 W CB -0.606 28.852 29.460 -0.003 0.000 1.186 66 W HN 0.750 nan 8.180 nan 0.000 0.383 67 T N 3.746 118.299 114.554 -0.002 0.000 2.902 67 T HA 0.375 4.725 4.350 -0.000 0.000 0.301 67 T C 0.851 175.549 174.700 -0.003 0.000 1.012 67 T CA 0.986 63.085 62.100 -0.001 0.000 1.151 67 T CB 0.032 68.903 68.868 0.005 0.000 0.946 67 T HN 1.196 nan 8.240 nan 0.000 0.542 68 N N 4.527 123.224 118.700 -0.005 0.000 2.381 68 N HA 0.155 4.895 4.740 -0.000 0.000 0.241 68 N C -1.888 173.619 175.510 -0.005 0.000 1.279 68 N CA -1.481 51.564 53.050 -0.007 0.000 0.896 68 N CB -0.366 38.115 38.487 -0.009 0.000 1.118 68 N HN 0.450 nan 8.380 nan 0.000 0.438 69 P HA 0.346 nan 4.420 nan 0.000 0.232 69 P C -0.462 176.836 177.300 -0.003 0.000 1.738 69 P CA 0.980 64.077 63.100 -0.004 0.000 0.948 69 P CB -0.788 30.908 31.700 -0.006 0.000 1.943 70 E N -0.782 119.417 120.200 -0.002 0.000 2.439 70 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 70 E C -0.049 176.552 176.600 0.002 0.000 1.077 70 E CA -0.486 55.914 56.400 -0.000 0.000 0.849 70 E CB 0.043 29.742 29.700 -0.001 0.000 1.408 70 E HN 0.014 nan 8.360 nan 0.000 0.457 71 G N 0.682 109.484 108.800 0.004 0.000 3.316 71 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 71 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 71 G C -0.100 174.805 174.900 0.008 0.000 0.880 71 G CA 0.509 45.613 45.100 0.007 0.000 1.956 71 G HN 0.410 nan 8.290 nan 0.000 0.634 72 E N 0.141 120.344 120.200 0.006 0.000 2.191 72 E HA 0.525 4.875 4.350 -0.000 0.000 0.263 72 E C 0.308 176.911 176.600 0.004 0.000 0.881 72 E CA -0.365 56.039 56.400 0.005 0.000 0.757 72 E CB 1.211 30.911 29.700 0.001 0.000 1.147 72 E HN 0.418 nan 8.360 nan 0.000 0.414 76 L N 5.208 126.449 121.223 0.031 0.000 2.264 76 L HA 0.760 5.100 4.340 -0.000 0.000 0.289 76 L C -0.446 176.564 176.870 0.234 0.000 1.044 76 L CA -0.238 54.687 54.840 0.143 0.000 0.807 76 L CB 0.984 43.087 42.059 0.073 0.000 1.192 76 L HN 0.817 nan 8.230 nan 0.000 0.425 77 H N 3.945 123.167 119.070 0.254 0.000 2.906 77 H HA 0.435 4.991 4.556 0.000 0.000 0.324 77 H C 0.062 175.568 175.328 0.296 0.000 0.973 77 H CA -0.378 55.813 56.048 0.237 0.000 1.321 77 H CB 0.839 30.704 29.762 0.172 0.000 1.535 77 H HN 0.892 nan 8.280 nan 0.000 0.518 78 R N 2.950 123.431 120.500 -0.031 0.000 3.422 78 R HA -0.164 4.176 4.340 -0.000 0.000 0.267 78 R C 0.541 176.987 176.300 0.242 0.000 1.074 78 R CA 0.869 57.018 56.100 0.082 0.000 0.718 78 R CB -1.951 28.414 30.300 0.108 0.000 1.157 78 R HN 1.060 nan 8.270 nan 0.000 0.440 79 G N 0.678 109.565 108.800 0.145 0.000 2.359 79 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 79 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 79 G C -0.447 174.417 174.900 -0.061 0.000 1.030 79 G CA 0.968 46.093 45.100 0.041 0.000 1.149 79 G HN 0.742 nan 8.290 nan 0.000 0.512 80 H N -0.959 118.150 119.070 0.065 0.000 3.038 80 H HA 0.657 5.213 4.556 0.000 0.000 0.362 80 H C 0.159 175.417 175.328 -0.116 0.000 1.167 80 H CA 0.160 56.182 56.048 -0.043 0.000 1.197 80 H CB 1.791 31.543 29.762 -0.017 0.000 1.840 80 H HN 0.732 nan 8.280 nan 0.000 0.540 81 A N 2.776 125.502 122.820 -0.158 0.000 2.290 81 A HA 0.580 4.900 4.320 -0.000 0.000 0.310 81 A C -1.355 175.997 177.584 -0.388 0.000 1.202 81 A CA -0.283 51.658 52.037 -0.159 0.000 0.837 81 A CB 0.003 18.938 19.000 -0.108 0.000 1.139 81 A HN 0.574 nan 8.150 nan 0.000 0.509 82 Y N 0.240 120.530 120.300 -0.017 0.000 2.446 82 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 82 Y C 0.765 176.627 175.900 -0.062 0.000 0.984 82 Y CA -0.181 57.893 58.100 -0.043 0.000 1.058 82 Y CB 1.764 40.176 38.460 -0.080 0.000 1.220 82 Y HN 0.894 nan 8.280 nan 0.000 0.455 83 R N 1.903 122.463 120.500 0.100 0.000 2.562 83 R HA 0.645 4.985 4.340 -0.000 0.000 0.298 83 R C -0.788 175.543 176.300 0.051 0.000 0.961 83 R CA -1.269 54.858 56.100 0.044 0.000 0.881 83 R CB 1.254 31.567 30.300 0.022 0.000 1.159 83 R HN 0.837 nan 8.270 nan 0.000 0.450 84 R N 1.028 121.552 120.500 0.039 0.000 2.316 84 R HA 0.555 4.895 4.340 -0.000 0.000 0.314 84 R C -0.378 175.949 176.300 0.045 0.000 1.069 84 R CA 0.514 56.644 56.100 0.051 0.000 0.959 84 R CB 0.547 30.880 30.300 0.055 0.000 0.987 84 R HN 0.837 nan 8.270 nan 0.000 0.446 85 R N 4.161 124.691 120.500 0.049 0.000 2.680 85 R HA 0.149 4.489 4.340 -0.000 0.000 0.278 85 R C -0.733 175.591 176.300 0.040 0.000 1.582 85 R CA -0.660 55.464 56.100 0.039 0.000 1.177 85 R CB 0.584 30.905 30.300 0.035 0.000 1.232 85 R HN 0.885 nan 8.270 nan 0.000 0.528 86 E N 1.319 121.542 120.200 0.039 0.000 2.392 86 E HA 0.473 4.823 4.350 -0.000 0.000 0.259 86 E C -0.808 175.810 176.600 0.031 0.000 1.108 86 E CA -0.265 56.158 56.400 0.038 0.000 0.916 86 E CB 0.875 30.598 29.700 0.037 0.000 0.989 86 E HN 0.537 nan 8.360 nan 0.000 0.432 87 L N 1.901 123.141 121.223 0.029 0.000 2.386 87 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 87 L C -0.555 176.329 176.870 0.022 0.000 0.993 87 L CA -0.365 54.490 54.840 0.024 0.000 0.819 87 L CB 1.795 43.867 42.059 0.022 0.000 1.294 87 L HN 0.706 nan 8.230 nan 0.000 0.414 88 E N 2.883 123.094 120.200 0.019 0.000 2.145 88 E HA 0.788 5.138 4.350 -0.000 0.000 0.270 88 E C -0.995 175.614 176.600 0.015 0.000 0.906 88 E CA -0.165 56.246 56.400 0.017 0.000 0.761 88 E CB 1.891 31.600 29.700 0.016 0.000 1.116 88 E HN 0.759 nan 8.360 nan 0.000 0.408 89 A N 1.509 124.338 122.820 0.015 0.000 2.488 89 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 89 A C -1.199 176.395 177.584 0.017 0.000 1.045 89 A CA -0.428 51.620 52.037 0.017 0.000 0.703 89 A CB 1.715 20.724 19.000 0.016 0.000 1.271 89 A HN 1.432 nan 8.150 nan 0.000 0.400 90 V N 0.724 120.650 119.914 0.020 0.000 2.971 90 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 90 V C -0.670 175.440 176.094 0.027 0.000 1.130 90 V CA 0.981 63.295 62.300 0.023 0.000 0.964 90 V CB 2.057 33.894 31.823 0.024 0.000 1.029 90 V HN 1.948 nan 8.190 nan 0.000 0.427 91 D N 2.169 122.588 120.400 0.031 0.000 2.783 91 D HA 0.639 5.279 4.640 -0.000 0.000 0.253 91 D C -1.009 175.315 176.300 0.041 0.000 1.206 91 D CA 0.067 54.088 54.000 0.035 0.000 0.740 91 D CB 1.642 42.460 40.800 0.030 0.000 1.313 91 D HN 0.794 nan 8.370 nan 0.000 0.427 92 S N -1.298 114.432 115.700 0.049 0.000 2.513 92 S HA 1.030 5.500 4.470 -0.000 0.000 0.299 92 S C 0.077 174.713 174.600 0.059 0.000 1.087 92 S CA -0.054 58.181 58.200 0.058 0.000 1.012 92 S CB 1.595 64.838 63.200 0.073 0.000 1.044 92 S HN 1.324 nan 8.310 nan 0.000 0.485 93 R N 2.276 122.812 120.500 0.061 0.000 2.522 93 R HA 0.656 4.996 4.340 -0.000 0.000 0.283 93 R C -1.019 175.323 176.300 0.070 0.000 1.074 93 R CA -0.981 55.154 56.100 0.059 0.000 0.925 93 R CB 0.705 31.030 30.300 0.041 0.000 1.205 93 R HN 0.625 nan 8.270 nan 0.000 0.436 97 L N 0.934 122.123 121.223 -0.055 0.000 2.490 97 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 97 L C -1.831 175.027 176.870 -0.020 0.000 1.201 97 L CA -0.762 54.061 54.840 -0.028 0.000 0.869 97 L CB -1.240 40.801 42.059 -0.030 0.000 1.123 97 L HN 0.618 nan 8.230 nan 0.000 0.484 98 P HA 0.630 nan 4.420 nan 0.000 0.274 98 P C -0.293 177.013 177.300 0.010 0.000 1.246 98 P CA 0.385 63.488 63.100 0.005 0.000 0.795 98 P CB 1.117 32.820 31.700 0.005 0.000 1.006 99 A N 0.632 123.465 122.820 0.022 0.000 2.423 99 A HA 0.646 4.966 4.320 -0.000 0.000 0.304 99 A C 1.014 178.611 177.584 0.022 0.000 1.104 99 A CA 0.000 52.054 52.037 0.028 0.000 0.757 99 A CB 1.142 20.178 19.000 0.060 0.000 1.313 99 A HN 0.424 nan 8.150 nan 0.000 0.423 100 A N 0.274 123.104 122.820 0.017 0.000 1.902 100 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 100 A C 2.044 179.640 177.584 0.019 0.000 1.181 100 A CA 2.536 54.581 52.037 0.013 0.000 0.623 100 A CB -1.293 17.712 19.000 0.008 0.000 0.818 100 A HN 1.942 nan 8.150 nan 0.000 0.443 101 V N -2.299 117.633 119.914 0.029 0.000 2.343 101 V HA 0.098 4.218 4.120 -0.000 0.000 0.247 101 V C 1.511 177.628 176.094 0.038 0.000 1.051 101 V CA 1.754 64.076 62.300 0.037 0.000 1.036 101 V CB -2.036 29.820 31.823 0.056 0.000 0.654 101 V HN 0.660 nan 8.190 nan 0.000 0.451 102 K N -0.648 119.778 120.400 0.043 0.000 2.451 102 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 102 K C 1.136 177.746 176.600 0.017 0.000 1.020 102 K CA 0.512 56.818 56.287 0.030 0.000 1.008 102 K CB -1.335 31.180 32.500 0.024 0.000 0.917 102 K HN 1.018 nan 8.250 nan 0.000 0.478 103 Y N 0.065 120.372 120.300 0.012 0.000 2.163 103 Y HA 0.189 4.739 4.550 -0.000 0.000 0.288 103 Y C 1.309 177.209 175.900 0.001 0.000 1.136 103 Y CA 1.426 59.530 58.100 0.006 0.000 1.147 103 Y CB 0.200 38.663 38.460 0.004 0.000 0.987 103 Y HN 0.707 nan 8.280 nan 0.000 0.509 104 S N -2.558 113.140 115.700 -0.003 0.000 2.547 104 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 104 S C -0.296 174.298 174.600 -0.010 0.000 1.150 104 S CA -0.043 58.153 58.200 -0.007 0.000 0.850 104 S CB 1.685 64.880 63.200 -0.010 0.000 1.118 104 S HN 1.673 nan 8.310 nan 0.000 0.461 109 N N 0.181 118.923 118.700 0.069 0.000 2.284 109 N HA 0.375 5.115 4.740 -0.000 0.000 0.300 109 N C 0.558 176.037 175.510 -0.052 0.000 1.047 109 N CA -0.074 53.022 53.050 0.076 0.000 0.821 109 N CB 2.222 40.732 38.487 0.039 0.000 1.337 109 N HN 0.095 nan 8.380 nan 0.000 0.482 110 T N 0.137 114.569 114.554 -0.203 0.000 2.674 110 T HA 0.011 4.361 4.350 -0.000 0.000 0.265 110 T C 0.253 174.906 174.700 -0.079 0.000 1.039 110 T CA 2.412 64.320 62.100 -0.320 0.000 1.150 110 T CB -0.506 68.027 68.868 -0.557 0.000 0.864 110 T HN 0.887 nan 8.240 nan 0.000 0.427 111 D N 0.095 120.485 120.400 -0.016 0.000 2.694 111 D HA 0.580 5.220 4.640 -0.000 0.000 0.260 111 D C -3.316 173.007 176.300 0.037 0.000 1.250 111 D CA -1.223 52.794 54.000 0.028 0.000 0.763 111 D CB 1.500 42.380 40.800 0.134 0.000 1.311 111 D HN 0.136 nan 8.370 nan 0.000 0.420 112 P HA 0.612 nan 4.420 nan 0.000 0.323 112 P C -1.551 175.777 177.300 0.046 0.000 1.596 112 P CA -0.376 62.744 63.100 0.034 0.000 1.278 112 P CB 2.272 33.978 31.700 0.009 0.000 1.544 113 E N 0.883 121.131 120.200 0.080 0.000 2.167 113 E HA 0.536 4.886 4.350 -0.000 0.000 0.284 113 E C 0.246 176.890 176.600 0.073 0.000 1.016 113 E CA 0.345 56.807 56.400 0.103 0.000 0.817 113 E CB 0.176 29.934 29.700 0.097 0.000 1.080 113 E HN 0.649 nan 8.360 nan 0.000 0.397 114 H N 1.090 120.202 119.070 0.070 0.000 2.733 114 H HA 0.657 5.213 4.556 -0.000 0.000 0.230 114 H C -0.399 174.959 175.328 0.050 0.000 1.402 114 H CA -0.258 55.820 56.048 0.051 0.000 1.464 114 H CB -0.357 29.425 29.762 0.034 0.000 1.877 114 H HN 0.704 nan 8.280 nan 0.000 0.593 115 V N -1.802 118.147 119.914 0.058 0.000 3.467 115 V HA 0.806 4.926 4.120 -0.000 0.000 0.304 115 V C 0.291 176.415 176.094 0.051 0.000 1.967 115 V CA 0.302 62.633 62.300 0.051 0.000 0.948 115 V CB -0.474 31.380 31.823 0.051 0.000 1.036 115 V HN 1.531 nan 8.190 nan 0.000 0.473 116 R N 0.306 120.833 120.500 0.046 0.000 2.840 116 R HA 0.759 5.099 4.340 -0.000 0.000 0.282 116 R C 1.016 177.335 176.300 0.032 0.000 1.133 116 R CA 1.754 57.874 56.100 0.033 0.000 1.208 116 R CB -1.141 29.175 30.300 0.027 0.000 1.160 116 R HN 2.802 nan 8.270 nan 0.000 0.576 117 E N 1.214 121.424 120.200 0.016 0.000 3.513 117 E HA -0.052 4.298 4.350 -0.000 0.000 0.295 117 E C 0.370 176.970 176.600 0.001 0.000 0.838 117 E CA 1.416 57.818 56.400 0.002 0.000 0.995 117 E CB -0.682 29.011 29.700 -0.011 0.000 0.968 117 E HN 0.842 nan 8.360 nan 0.000 0.532 118 K N 1.699 122.097 120.400 -0.003 0.000 2.349 118 K HA 0.537 4.857 4.320 -0.000 0.000 0.289 118 K C 0.321 176.880 176.600 -0.069 0.000 1.064 118 K CA 0.145 56.429 56.287 -0.004 0.000 0.947 118 K CB 1.105 33.607 32.500 0.005 0.000 1.007 118 K HN 0.818 nan 8.250 nan 0.000 0.478 119 A N 4.199 126.940 122.820 -0.131 0.000 2.498 119 A HA 0.024 4.344 4.320 -0.000 0.000 0.239 119 A C 0.028 177.436 177.584 -0.294 0.000 1.068 119 A CA -0.051 51.810 52.037 -0.293 0.000 0.766 119 A CB -0.126 18.510 19.000 -0.606 0.000 1.003 119 A HN 1.037 nan 8.150 nan 0.000 0.497 120 D N 1.551 121.806 120.400 -0.242 0.000 2.173 120 D HA 0.063 4.703 4.640 -0.000 0.000 0.233 120 D C 1.357 177.567 176.300 -0.149 0.000 1.388 120 D CA 0.621 54.524 54.000 -0.160 0.000 0.903 120 D CB -0.160 40.562 40.800 -0.129 0.000 1.302 120 D HN 0.475 nan 8.370 nan 0.000 0.522 121 G N -1.231 107.511 108.800 -0.097 0.000 2.586 121 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 121 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 121 G C 1.178 176.033 174.900 -0.074 0.000 1.128 121 G CA 0.975 46.030 45.100 -0.076 0.000 0.774 121 G HN 0.789 nan 8.290 nan 0.000 0.543 122 E N -0.156 119.990 120.200 -0.090 0.000 2.085 122 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 122 E C 1.764 178.404 176.600 0.067 0.000 0.994 122 E CA 0.901 57.281 56.400 -0.035 0.000 0.801 122 E CB -0.507 29.161 29.700 -0.052 0.000 0.743 122 E HN 0.328 nan 8.360 nan 0.000 0.453 123 F N 1.763 121.590 119.950 -0.205 0.000 2.293 123 F HA 0.076 4.604 4.527 0.000 0.000 0.300 123 F C 1.781 177.280 175.800 -0.502 0.000 1.086 123 F CA 0.746 58.526 58.000 -0.366 0.000 1.375 123 F CB -1.198 37.629 39.000 -0.288 0.000 1.045 123 F HN 0.176 nan 8.300 nan 0.000 0.516 124 E N -0.313 119.803 120.200 -0.139 0.000 2.392 124 E HA 0.365 4.715 4.350 -0.000 0.000 0.259 124 E C -0.054 176.417 176.600 -0.214 0.000 1.108 124 E CA 0.002 56.287 56.400 -0.191 0.000 0.916 124 E CB -0.970 28.670 29.700 -0.100 0.000 0.989 124 E HN 0.364 nan 8.360 nan 0.000 0.432 125 Y N 0.417 120.596 120.300 -0.202 0.000 2.721 125 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 125 Y C 1.263 177.097 175.900 -0.109 0.000 1.211 125 Y CA -0.297 57.707 58.100 -0.160 0.000 1.512 125 Y CB -1.046 37.352 38.460 -0.104 0.000 1.249 125 Y HN 1.387 nan 8.280 nan 0.000 0.549 126 V N 3.385 123.238 119.914 -0.101 0.000 2.720 126 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 126 V C 0.412 176.472 176.094 -0.057 0.000 1.071 126 V CA -0.391 61.865 62.300 -0.073 0.000 1.199 126 V CB -0.763 31.021 31.823 -0.064 0.000 0.900 126 V HN 2.494 nan 8.190 nan 0.000 0.494 127 T N 0.000 114.526 114.554 -0.047 0.000 3.816 127 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 127 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 127 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658