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 1tij_1_A DATA FIRST_RESID 7 DATA SEQUENCE PRLVGGPMDA SVEEEGVRRA LDFAVGEYNK ASNDMYHSRA LQVVRARKQI DATA SEQUENCE VAGVNYFLDV ELGRTTcTKT QPNLDNcPFH DQPHLKRKAF cSFQIYAVPW DATA SEQUENCE QGTMTLSKST cQDA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.280 177.300 -0.034 0.000 1.155 7 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 7 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 8 R N 1.266 121.740 120.500 -0.043 0.000 2.625 8 R HA 0.334 4.674 4.340 0.000 0.000 0.286 8 R C 0.706 176.980 176.300 -0.043 0.000 1.406 8 R CA -0.414 55.666 56.100 -0.033 0.000 1.052 8 R CB 0.396 30.679 30.300 -0.029 0.000 1.203 8 R HN 0.488 nan 8.270 nan 0.000 0.502 9 L N 2.002 123.209 121.223 -0.027 0.000 1.987 9 L HA -0.184 4.156 4.340 0.000 0.000 0.230 9 L C 0.929 177.797 176.870 -0.003 0.000 1.089 9 L CA 1.602 56.432 54.840 -0.017 0.000 0.802 9 L CB -0.619 41.451 42.059 0.017 0.000 0.905 9 L HN 0.328 nan 8.230 nan 0.000 0.441 10 V N -0.209 119.725 119.914 0.033 0.000 2.567 10 V HA 0.790 4.910 4.120 0.000 0.000 0.298 10 V C -0.286 175.837 176.094 0.047 0.000 1.047 10 V CA 0.033 62.376 62.300 0.071 0.000 0.880 10 V CB 1.258 33.173 31.823 0.153 0.000 1.009 10 V HN 0.284 nan 8.190 nan 0.000 0.429 11 G N 3.588 112.407 108.800 0.031 0.000 2.725 11 G HA2 0.734 4.694 3.960 0.000 0.000 0.288 11 G HA3 0.734 4.694 3.960 0.000 0.000 0.288 11 G C -0.078 174.841 174.900 0.032 0.000 1.399 11 G CA -0.212 44.902 45.100 0.024 0.000 0.859 11 G HN 1.149 nan 8.290 nan 0.000 0.479 12 G N -0.926 107.891 108.800 0.027 0.000 2.563 12 G HA2 0.599 4.559 3.960 0.000 0.000 0.283 12 G HA3 0.599 4.559 3.960 0.000 0.000 0.283 12 G C -2.707 172.202 174.900 0.017 0.000 1.309 12 G CA -0.983 44.135 45.100 0.030 0.000 1.022 12 G HN 0.518 nan 8.290 nan 0.000 0.501 13 P HA 0.365 nan 4.420 nan 0.000 0.294 13 P C -0.257 177.047 177.300 0.006 0.000 1.294 13 P CA -0.339 62.766 63.100 0.008 0.000 0.827 13 P CB 1.410 33.119 31.700 0.015 0.000 0.992 14 M N -0.097 119.503 119.600 -0.001 0.000 2.705 14 M HA 0.582 5.062 4.480 0.000 0.000 0.311 14 M C -0.675 175.625 176.300 -0.001 0.000 1.214 14 M CA -0.816 54.484 55.300 -0.000 0.000 0.920 14 M CB 1.410 34.008 32.600 -0.003 0.000 1.687 14 M HN 0.045 nan 8.290 nan 0.000 0.481 15 D N 1.684 122.084 120.400 -0.000 0.000 2.351 15 D HA 0.473 5.113 4.640 0.000 0.000 0.251 15 D C -0.584 175.715 176.300 -0.002 0.000 1.137 15 D CA 0.175 54.175 54.000 -0.000 0.000 0.879 15 D CB 1.624 42.424 40.800 0.000 0.000 1.181 15 D HN 0.727 nan 8.370 nan 0.000 0.448 16 A N 1.818 124.637 122.820 -0.003 0.000 2.269 16 A HA 0.467 4.787 4.320 0.000 0.000 0.327 16 A C 0.132 177.714 177.584 -0.003 0.000 1.112 16 A CA -0.640 51.395 52.037 -0.004 0.000 0.865 16 A CB 1.447 20.444 19.000 -0.005 0.000 1.227 16 A HN 0.431 nan 8.150 nan 0.000 0.498 17 S N -0.522 115.176 115.700 -0.003 0.000 2.565 17 S HA 0.281 4.751 4.470 0.000 0.000 0.274 17 S C 0.902 175.500 174.600 -0.002 0.000 1.309 17 S CA -0.077 58.121 58.200 -0.003 0.000 1.043 17 S CB 0.762 63.960 63.200 -0.003 0.000 0.939 17 S HN 1.656 nan 8.310 nan 0.000 0.504 18 V N 2.063 121.976 119.914 -0.002 0.000 3.541 18 V HA 0.173 4.293 4.120 0.000 0.000 0.272 18 V C 1.330 177.424 176.094 -0.001 0.000 1.215 18 V CA 1.103 63.402 62.300 -0.002 0.000 1.176 18 V CB -1.274 30.547 31.823 -0.003 0.000 0.854 18 V HN 0.886 nan 8.190 nan 0.000 0.496 19 E N 0.322 120.521 120.200 -0.001 0.000 2.452 19 E HA 0.095 4.446 4.350 0.000 0.000 0.197 19 E C 0.359 176.959 176.600 -0.000 0.000 1.022 19 E CA -0.164 56.235 56.400 -0.001 0.000 0.890 19 E CB 0.238 29.938 29.700 -0.001 0.000 0.918 19 E HN 0.761 nan 8.360 nan 0.000 0.496 20 E N 1.612 121.811 120.200 -0.001 0.000 2.414 20 E HA -0.078 4.272 4.350 0.000 0.000 0.263 20 E C 0.596 177.196 176.600 0.000 0.000 1.000 20 E CA 0.058 56.457 56.400 -0.002 0.000 0.914 20 E CB 0.855 30.553 29.700 -0.004 0.000 0.948 20 E HN 0.190 nan 8.360 nan 0.000 0.444 21 E N 3.010 123.209 120.200 -0.001 0.000 2.058 21 E HA -0.198 4.152 4.350 0.000 0.000 0.194 21 E C 1.968 178.569 176.600 0.001 0.000 0.997 21 E CA 1.293 57.694 56.400 0.001 0.000 0.801 21 E CB -0.183 29.516 29.700 -0.002 0.000 0.746 21 E HN 0.774 nan 8.360 nan 0.000 0.450 22 G N 0.694 109.491 108.800 -0.004 0.000 2.491 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 22 G C 1.669 176.571 174.900 0.003 0.000 1.180 22 G CA 1.274 46.370 45.100 -0.007 0.000 0.774 22 G HN 0.250 nan 8.290 nan 0.000 0.562 23 V N 0.840 120.757 119.914 0.005 0.000 2.343 23 V HA -0.180 3.940 4.120 0.000 0.000 0.247 23 V C 2.963 179.069 176.094 0.021 0.000 1.051 23 V CA 1.972 64.279 62.300 0.012 0.000 1.036 23 V CB -0.496 31.331 31.823 0.007 0.000 0.654 23 V HN 0.313 nan 8.190 nan 0.000 0.451 24 R N 0.035 120.545 120.500 0.016 0.000 2.094 24 R HA -0.187 4.153 4.340 0.000 0.000 0.239 24 R C 2.520 178.841 176.300 0.036 0.000 1.137 24 R CA 1.870 57.983 56.100 0.021 0.000 0.943 24 R CB -0.466 29.843 30.300 0.015 0.000 0.850 24 R HN 0.516 nan 8.270 nan 0.000 0.433 25 R N 0.274 120.795 120.500 0.036 0.000 2.062 25 R HA -0.041 4.299 4.340 0.000 0.000 0.231 25 R C 2.447 178.805 176.300 0.098 0.000 1.136 25 R CA 1.271 57.403 56.100 0.054 0.000 0.948 25 R CB -0.548 29.766 30.300 0.024 0.000 0.845 25 R HN 0.212 nan 8.270 nan 0.000 0.430 26 A N 1.554 124.420 122.820 0.076 0.000 1.958 26 A HA -0.217 4.103 4.320 0.000 0.000 0.221 26 A C 2.094 179.776 177.584 0.163 0.000 1.178 26 A CA 1.447 53.559 52.037 0.125 0.000 0.642 26 A CB -0.557 18.487 19.000 0.073 0.000 0.816 26 A HN 0.257 nan 8.150 nan 0.000 0.453 27 L N 0.137 121.416 121.223 0.093 0.000 1.973 27 L HA -0.136 4.204 4.340 0.000 0.000 0.208 27 L C 1.707 178.619 176.870 0.069 0.000 1.073 27 L CA 2.693 57.569 54.840 0.061 0.000 0.746 27 L CB -0.888 41.187 42.059 0.026 0.000 0.891 27 L HN 0.340 nan 8.230 nan 0.000 0.433 28 D N -0.809 119.639 120.400 0.079 0.000 2.190 28 D HA -0.268 4.372 4.640 0.000 0.000 0.200 28 D C 1.997 178.371 176.300 0.123 0.000 0.992 28 D CA 1.601 55.651 54.000 0.083 0.000 0.854 28 D CB -0.366 40.487 40.800 0.088 0.000 0.936 28 D HN 0.448 nan 8.370 nan 0.000 0.462 29 F N 1.326 121.291 119.950 0.025 0.000 2.113 29 F HA -0.050 4.477 4.527 0.000 0.000 0.297 29 F C 2.167 177.993 175.800 0.044 0.000 1.103 29 F CA 1.459 59.478 58.000 0.033 0.000 1.248 29 F CB -0.337 38.678 39.000 0.025 0.000 0.999 29 F HN -0.053 nan 8.300 nan 0.000 0.475 30 A N -0.183 122.555 122.820 -0.136 0.000 1.930 30 A HA -0.055 4.265 4.320 0.000 0.000 0.217 30 A C 2.244 179.754 177.584 -0.124 0.000 1.175 30 A CA 1.622 53.531 52.037 -0.214 0.000 0.627 30 A CB -1.321 17.666 19.000 -0.022 0.000 0.815 30 A HN 0.267 nan 8.150 nan 0.000 0.443 31 V N -0.058 119.810 119.914 -0.077 0.000 2.626 31 V HA -0.150 3.970 4.120 0.000 0.000 0.252 31 V C 2.698 178.789 176.094 -0.006 0.000 1.067 31 V CA 1.690 63.949 62.300 -0.068 0.000 1.081 31 V CB -1.235 30.526 31.823 -0.103 0.000 0.686 31 V HN 0.606 nan 8.190 nan 0.000 0.468 32 G N -0.236 108.532 108.800 -0.055 0.000 2.414 32 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 32 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 32 G C 1.454 176.304 174.900 -0.083 0.000 1.188 32 G CA 0.521 45.601 45.100 -0.033 0.000 0.783 32 G HN 0.473 nan 8.290 nan 0.000 0.537 33 E N -0.005 120.044 120.200 -0.251 0.000 2.110 33 E HA -0.134 4.216 4.350 0.000 0.000 0.193 33 E C 2.021 178.571 176.600 -0.083 0.000 0.988 33 E CA 0.753 57.025 56.400 -0.214 0.000 0.804 33 E CB -0.455 29.029 29.700 -0.360 0.000 0.745 33 E HN 0.607 nan 8.360 nan 0.000 0.458 34 Y N 2.434 122.640 120.300 -0.157 0.000 2.181 34 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 34 Y C 1.873 177.729 175.900 -0.072 0.000 1.146 34 Y CA 1.648 59.687 58.100 -0.102 0.000 1.164 34 Y CB -0.213 38.188 38.460 -0.099 0.000 0.982 34 Y HN -0.021 nan 8.280 nan 0.000 0.515 35 N N 0.531 119.340 118.700 0.183 0.000 2.188 35 N HA -0.144 4.596 4.740 0.000 0.000 0.184 35 N C 1.678 177.177 175.510 -0.017 0.000 1.018 35 N CA 1.320 54.431 53.050 0.101 0.000 0.858 35 N CB -0.213 38.372 38.487 0.163 0.000 0.989 35 N HN 0.463 nan 8.380 nan 0.000 0.426 36 K N 0.649 121.035 120.400 -0.023 0.000 2.113 36 K HA -0.054 4.266 4.320 0.000 0.000 0.208 36 K C 1.398 177.952 176.600 -0.077 0.000 1.047 36 K CA 1.345 57.611 56.287 -0.036 0.000 0.928 36 K CB 0.010 32.488 32.500 -0.037 0.000 0.716 36 K HN 0.111 nan 8.250 nan 0.000 0.446 37 A N 1.085 123.820 122.820 -0.141 0.000 2.387 37 A HA 0.076 4.396 4.320 0.000 0.000 0.234 37 A C 0.400 177.850 177.584 -0.224 0.000 1.253 37 A CA -0.341 51.600 52.037 -0.160 0.000 0.894 37 A CB 0.118 19.028 19.000 -0.151 0.000 0.963 37 A HN 0.228 nan 8.150 nan 0.000 0.508 38 S N 0.143 115.675 115.700 -0.279 0.000 2.562 38 S HA 0.333 4.803 4.470 0.000 0.000 0.275 38 S C -0.205 174.314 174.600 -0.134 0.000 1.281 38 S CA -0.605 57.419 58.200 -0.293 0.000 1.045 38 S CB 0.742 63.721 63.200 -0.370 0.000 0.962 38 S HN 0.343 nan 8.310 nan 0.000 0.503 39 N N 2.300 120.940 118.700 -0.100 0.000 2.402 39 N HA 0.286 5.026 4.740 0.000 0.000 0.259 39 N C -1.136 174.361 175.510 -0.020 0.000 1.167 39 N CA 0.372 53.391 53.050 -0.051 0.000 0.949 39 N CB -0.011 38.454 38.487 -0.037 0.000 1.212 39 N HN 0.748 nan 8.380 nan 0.000 0.493 40 D N 2.785 123.176 120.400 -0.016 0.000 2.855 40 D HA -0.036 4.604 4.640 0.000 0.000 0.247 40 D C 0.217 176.505 176.300 -0.019 0.000 1.066 40 D CA -0.330 53.680 54.000 0.018 0.000 0.758 40 D CB 0.302 41.152 40.800 0.083 0.000 2.338 40 D HN 0.518 nan 8.370 nan 0.000 0.460 41 M N 0.289 119.822 119.600 -0.111 0.000 2.561 41 M HA 0.235 4.715 4.480 0.000 0.000 0.238 41 M C -0.556 175.629 176.300 -0.192 0.000 1.131 41 M CA 0.331 55.509 55.300 -0.203 0.000 1.046 41 M CB 0.097 32.494 32.600 -0.338 0.000 1.532 41 M HN 0.113 nan 8.290 nan 0.000 0.497 42 Y N 0.792 121.123 120.300 0.051 0.000 2.342 42 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 42 Y C 0.279 176.254 175.900 0.125 0.000 1.067 42 Y CA -1.365 56.783 58.100 0.081 0.000 1.128 42 Y CB 0.411 38.909 38.460 0.064 0.000 1.200 42 Y HN 0.122 nan 8.280 nan 0.000 0.464 43 H N 0.888 120.101 119.070 0.238 0.000 2.771 43 H HA 0.423 4.979 4.556 0.000 0.000 0.364 43 H C -0.769 174.638 175.328 0.132 0.000 1.133 43 H CA 0.205 56.341 56.048 0.147 0.000 1.423 43 H CB 0.637 30.463 29.762 0.107 0.000 1.425 43 H HN 0.616 nan 8.280 nan 0.000 0.606 44 S N 3.464 118.949 115.700 -0.359 0.000 2.549 44 S HA 0.626 5.096 4.470 0.000 0.000 0.280 44 S C -0.796 173.548 174.600 -0.428 0.000 1.109 44 S CA -1.044 57.009 58.200 -0.244 0.000 0.905 44 S CB 1.959 65.135 63.200 -0.041 0.000 1.081 44 S HN 0.642 nan 8.310 nan 0.000 0.477 45 R N 0.481 120.827 120.500 -0.257 0.000 2.837 45 R HA 0.717 5.057 4.340 0.000 0.000 0.271 45 R C -0.723 175.475 176.300 -0.169 0.000 0.993 45 R CA -1.107 54.873 56.100 -0.199 0.000 0.931 45 R CB 1.604 31.846 30.300 -0.096 0.000 1.206 45 R HN 0.722 nan 8.270 nan 0.000 0.474 46 A N 2.420 125.156 122.820 -0.140 0.000 2.545 46 A HA 0.013 4.333 4.320 0.000 0.000 0.253 46 A C 0.925 178.457 177.584 -0.088 0.000 1.074 46 A CA -0.084 51.880 52.037 -0.122 0.000 0.760 46 A CB 0.080 19.028 19.000 -0.087 0.000 1.005 46 A HN 0.655 nan 8.150 nan 0.000 0.506 47 L N 1.078 122.248 121.223 -0.089 0.000 2.249 47 L HA 0.163 4.503 4.340 0.000 0.000 0.207 47 L C 0.897 177.737 176.870 -0.050 0.000 1.090 47 L CA 1.810 56.612 54.840 -0.063 0.000 0.802 47 L CB -0.242 41.780 42.059 -0.062 0.000 0.947 47 L HN 0.988 nan 8.230 nan 0.000 0.453 48 Q N -1.165 118.602 119.800 -0.054 0.000 2.594 48 Q HA 0.230 4.570 4.340 0.000 0.000 0.278 48 Q C -2.091 173.885 176.000 -0.042 0.000 0.961 48 Q CA -0.461 55.317 55.803 -0.040 0.000 0.844 48 Q CB 2.065 30.784 28.738 -0.031 0.000 1.475 48 Q HN -0.173 nan 8.270 nan 0.000 0.389 49 V N 3.969 123.865 119.914 -0.030 0.000 2.293 49 V HA 0.185 4.305 4.120 0.000 0.000 0.275 49 V C 0.997 177.079 176.094 -0.018 0.000 1.021 49 V CA 0.058 62.343 62.300 -0.026 0.000 0.815 49 V CB 0.826 32.638 31.823 -0.019 0.000 1.025 49 V HN 0.730 nan 8.190 nan 0.000 0.448 50 V N 3.633 123.536 119.914 -0.018 0.000 2.719 50 V HA 0.248 4.368 4.120 0.000 0.000 0.252 50 V C 0.901 176.990 176.094 -0.008 0.000 1.065 50 V CA 1.213 63.506 62.300 -0.013 0.000 1.086 50 V CB -0.131 31.685 31.823 -0.012 0.000 0.700 50 V HN 0.748 nan 8.190 nan 0.000 0.467 51 R N -0.393 120.103 120.500 -0.006 0.000 2.739 51 R HA 0.717 5.057 4.340 0.000 0.000 0.271 51 R C -1.720 174.580 176.300 -0.001 0.000 1.010 51 R CA -0.082 56.016 56.100 -0.002 0.000 0.897 51 R CB 2.224 32.525 30.300 0.000 0.000 1.236 51 R HN 0.389 nan 8.270 nan 0.000 0.466 52 A N 3.606 126.427 122.820 0.001 0.000 2.667 52 A HA 0.417 4.737 4.320 0.000 0.000 0.291 52 A C -1.140 176.445 177.584 0.003 0.000 1.123 52 A CA -0.699 51.340 52.037 0.003 0.000 0.832 52 A CB 0.798 19.799 19.000 0.001 0.000 1.396 52 A HN 0.715 nan 8.150 nan 0.000 0.401 53 R N 1.275 121.778 120.500 0.005 0.000 2.720 53 R HA 0.702 5.042 4.340 0.000 0.000 0.272 53 R C -0.059 176.242 176.300 0.001 0.000 0.991 53 R CA -0.762 55.340 56.100 0.003 0.000 1.010 53 R CB 2.077 32.381 30.300 0.006 0.000 1.141 53 R HN 0.794 nan 8.270 nan 0.000 0.494 54 K N 0.566 120.962 120.400 -0.006 0.000 2.378 54 K HA 0.505 4.825 4.320 0.000 0.000 0.244 54 K C -1.141 175.445 176.600 -0.024 0.000 1.039 54 K CA -0.997 55.281 56.287 -0.015 0.000 0.863 54 K CB 2.267 34.755 32.500 -0.020 0.000 1.326 54 K HN 0.546 nan 8.250 nan 0.000 0.460 55 Q N 0.461 120.235 119.800 -0.044 0.000 2.578 55 Q HA 0.428 4.768 4.340 0.000 0.000 0.284 55 Q C -1.902 174.036 176.000 -0.102 0.000 0.960 55 Q CA -0.781 54.984 55.803 -0.063 0.000 0.809 55 Q CB 2.182 30.884 28.738 -0.061 0.000 1.462 55 Q HN 0.728 nan 8.270 nan 0.000 0.392 56 I N 3.289 123.785 120.570 -0.124 0.000 2.411 56 I HA 0.313 4.483 4.170 0.000 0.000 0.284 56 I C -0.254 175.708 176.117 -0.259 0.000 1.012 56 I CA -1.094 60.110 61.300 -0.160 0.000 1.119 56 I CB 1.776 39.711 38.000 -0.109 0.000 1.261 56 I HN 0.450 nan 8.210 nan 0.000 0.448 57 V N 3.573 123.266 119.914 -0.368 0.000 2.488 57 V HA 0.739 4.859 4.120 0.000 0.000 0.277 57 V C 0.462 176.356 176.094 -0.333 0.000 1.046 57 V CA -0.407 61.544 62.300 -0.581 0.000 0.986 57 V CB 0.859 32.230 31.823 -0.753 0.000 0.989 57 V HN 0.754 nan 8.190 nan 0.000 0.475 58 A N 3.661 126.313 122.820 -0.279 0.000 2.350 58 A HA 0.922 5.242 4.320 0.000 0.000 0.324 58 A C 0.245 177.746 177.584 -0.139 0.000 1.118 58 A CA -0.143 51.799 52.037 -0.159 0.000 0.783 58 A CB 1.573 20.506 19.000 -0.111 0.000 1.236 58 A HN 1.564 nan 8.150 nan 0.000 0.457 59 G N 0.586 109.298 108.800 -0.146 0.000 2.644 59 G HA2 0.535 4.495 3.960 0.000 0.000 0.300 59 G HA3 0.535 4.495 3.960 0.000 0.000 0.300 59 G C -1.190 173.513 174.900 -0.328 0.000 1.395 59 G CA -0.269 44.667 45.100 -0.274 0.000 0.964 59 G HN 0.723 nan 8.290 nan 0.000 0.511 60 V N 3.259 122.933 119.914 -0.400 0.000 2.394 60 V HA 0.345 4.465 4.120 0.000 0.000 0.282 60 V C -0.335 175.446 176.094 -0.521 0.000 1.031 60 V CA -1.065 60.975 62.300 -0.432 0.000 0.881 60 V CB 1.524 33.042 31.823 -0.508 0.000 0.982 60 V HN 0.637 nan 8.190 nan 0.000 0.451 61 N N 3.133 121.591 118.700 -0.404 0.000 2.438 61 N HA 0.461 5.201 4.740 0.000 0.000 0.282 61 N C -1.300 173.833 175.510 -0.628 0.000 1.037 61 N CA -0.205 52.621 53.050 -0.373 0.000 0.942 61 N CB 1.269 39.648 38.487 -0.181 0.000 1.136 61 N HN 0.506 nan 8.380 nan 0.000 0.481 62 Y N 1.706 121.708 120.300 -0.498 0.000 2.393 62 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 62 Y C -0.567 174.981 175.900 -0.586 0.000 0.988 62 Y CA -0.738 57.151 58.100 -0.351 0.000 1.078 62 Y CB 1.086 39.471 38.460 -0.124 0.000 1.203 62 Y HN 0.306 nan 8.280 nan 0.000 0.453 63 F N 3.989 124.083 119.950 0.239 0.000 2.434 63 F HA 0.498 5.025 4.527 0.000 0.000 0.355 63 F C -0.778 175.126 175.800 0.173 0.000 1.115 63 F CA -0.969 57.139 58.000 0.179 0.000 1.010 63 F CB 0.679 39.749 39.000 0.117 0.000 1.234 63 F HN 0.138 nan 8.300 nan 0.000 0.439 64 L N 3.740 125.142 121.223 0.300 0.000 2.296 64 L HA 0.477 4.817 4.340 0.000 0.000 0.286 64 L C -0.678 176.300 176.870 0.179 0.000 1.023 64 L CA -0.607 54.376 54.840 0.238 0.000 0.812 64 L CB 1.564 43.769 42.059 0.242 0.000 1.223 64 L HN 0.437 nan 8.230 nan 0.000 0.421 65 D N 3.219 123.698 120.400 0.133 0.000 2.392 65 D HA 0.417 5.057 4.640 0.000 0.000 0.228 65 D C -0.655 175.676 176.300 0.052 0.000 1.074 65 D CA -0.038 54.010 54.000 0.080 0.000 0.838 65 D CB 2.459 43.318 40.800 0.099 0.000 1.067 65 D HN 0.046 nan 8.370 nan 0.000 0.511 66 V N 2.064 121.970 119.914 -0.013 0.000 2.604 66 V HA 0.309 4.429 4.120 0.000 0.000 0.305 66 V C 0.140 176.085 176.094 -0.248 0.000 1.043 66 V CA -0.955 61.312 62.300 -0.054 0.000 0.888 66 V CB 2.450 34.322 31.823 0.082 0.000 0.995 66 V HN 0.383 nan 8.190 nan 0.000 0.429 67 E N 4.079 124.034 120.200 -0.408 0.000 2.081 67 E HA 0.567 4.917 4.350 0.000 0.000 0.276 67 E C -1.422 174.949 176.600 -0.382 0.000 0.950 67 E CA -0.505 55.400 56.400 -0.824 0.000 0.776 67 E CB 1.041 30.128 29.700 -1.022 0.000 1.094 67 E HN 0.606 nan 8.360 nan 0.000 0.402 68 L N 3.243 124.312 121.223 -0.256 0.000 2.334 68 L HA 0.634 4.974 4.340 0.000 0.000 0.275 68 L C 0.653 177.483 176.870 -0.067 0.000 1.036 68 L CA -0.783 54.015 54.840 -0.071 0.000 0.807 68 L CB 1.763 43.845 42.059 0.038 0.000 1.231 68 L HN 0.569 nan 8.230 nan 0.000 0.438 69 G N 0.683 109.504 108.800 0.034 0.000 2.473 69 G HA2 0.589 4.549 3.960 0.000 0.000 0.321 69 G HA3 0.589 4.549 3.960 0.000 0.000 0.321 69 G C -1.333 173.746 174.900 0.298 0.000 1.200 69 G CA -0.713 44.410 45.100 0.039 0.000 0.963 69 G HN 0.550 nan 8.290 nan 0.000 0.483 70 R N 0.219 120.887 120.500 0.279 0.000 2.221 70 R HA 0.463 4.803 4.340 0.000 0.000 0.327 70 R C 0.792 177.298 176.300 0.343 0.000 1.033 70 R CA -0.275 56.007 56.100 0.303 0.000 0.887 70 R CB 0.530 31.001 30.300 0.285 0.000 1.057 70 R HN 0.662 nan 8.270 nan 0.000 0.455 71 T N 0.265 114.897 114.554 0.130 0.000 2.862 71 T HA 0.134 4.484 4.350 0.000 0.000 0.276 71 T C 1.045 175.538 174.700 -0.345 0.000 0.974 71 T CA -0.543 61.473 62.100 -0.141 0.000 0.966 71 T CB 1.578 70.323 68.868 -0.204 0.000 1.072 71 T HN 0.471 nan 8.240 nan 0.000 0.538 72 T N 0.275 114.545 114.554 -0.473 0.000 2.985 72 T HA 0.080 4.430 4.350 0.000 0.000 0.266 72 T C 1.043 175.659 174.700 -0.139 0.000 1.076 72 T CA 0.246 62.100 62.100 -0.411 0.000 1.135 72 T CB -0.540 68.141 68.868 -0.311 0.000 0.890 72 T HN 0.717 nan 8.240 nan 0.000 0.480 73 c N 3.046 121.575 118.600 -0.117 0.000 2.700 73 c HA 0.427 4.997 4.570 0.000 0.000 0.397 73 c C 1.423 175.505 174.090 -0.013 0.000 1.301 73 c CA -0.944 55.349 56.329 -0.059 0.000 2.219 73 c CB 0.110 42.579 42.510 -0.069 0.000 2.699 73 c HN 0.567 nan 8.230 nan 0.000 0.669 74 T N -0.462 114.092 114.554 -0.000 0.000 2.943 74 T HA 0.301 4.651 4.350 0.000 0.000 0.284 74 T C 0.699 175.404 174.700 0.009 0.000 1.015 74 T CA -0.686 61.425 62.100 0.019 0.000 1.042 74 T CB 1.112 69.991 68.868 0.019 0.000 1.055 74 T HN 0.718 nan 8.240 nan 0.000 0.500 75 K N 0.609 121.019 120.400 0.016 0.000 2.057 75 K HA -0.057 4.263 4.320 0.000 0.000 0.206 75 K C 1.356 177.958 176.600 0.003 0.000 1.050 75 K CA 1.442 57.734 56.287 0.009 0.000 0.935 75 K CB -0.436 32.073 32.500 0.015 0.000 0.715 75 K HN 0.866 nan 8.250 nan 0.000 0.439 76 T N -0.227 114.330 114.554 0.005 0.000 4.058 76 T HA 0.143 4.493 4.350 0.000 0.000 0.252 76 T C -0.319 174.380 174.700 -0.002 0.000 1.264 76 T CA -0.505 61.596 62.100 0.002 0.000 1.094 76 T CB 0.165 69.036 68.868 0.004 0.000 1.316 76 T HN 0.095 nan 8.240 nan 0.000 0.872 77 Q N 1.306 121.102 119.800 -0.006 0.000 2.356 77 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 77 Q C -2.080 173.911 176.000 -0.015 0.000 1.058 77 Q CA -2.112 53.684 55.803 -0.011 0.000 0.802 77 Q CB 2.256 30.985 28.738 -0.014 0.000 1.303 77 Q HN 0.165 nan 8.270 nan 0.000 0.444 78 P HA 0.002 nan 4.420 nan 0.000 0.215 78 P C -0.798 176.489 177.300 -0.021 0.000 1.160 78 P CA 0.724 63.814 63.100 -0.017 0.000 0.869 78 P CB 0.301 31.993 31.700 -0.014 0.000 0.782 79 N N 0.698 119.384 118.700 -0.023 0.000 2.406 79 N HA 0.204 4.944 4.740 0.000 0.000 0.251 79 N C -0.036 175.453 175.510 -0.036 0.000 1.069 79 N CA -0.196 52.838 53.050 -0.028 0.000 0.947 79 N CB 0.675 39.146 38.487 -0.027 0.000 1.111 79 N HN 0.038 nan 8.380 nan 0.000 0.497 80 L N 1.497 122.696 121.223 -0.040 0.000 3.066 80 L HA 0.170 4.510 4.340 0.000 0.000 0.265 80 L C 0.655 177.490 176.870 -0.059 0.000 1.232 80 L CA -0.037 54.773 54.840 -0.051 0.000 1.031 80 L CB 0.307 42.338 42.059 -0.048 0.000 1.379 80 L HN 0.442 nan 8.230 nan 0.000 0.563 81 D N 0.549 120.917 120.400 -0.054 0.000 2.183 81 D HA -0.070 4.570 4.640 0.000 0.000 0.203 81 D C 0.873 177.132 176.300 -0.069 0.000 0.969 81 D CA 1.028 54.995 54.000 -0.056 0.000 0.842 81 D CB 0.300 41.074 40.800 -0.044 0.000 0.957 81 D HN 0.167 nan 8.370 nan 0.000 0.484 82 N N 0.632 119.288 118.700 -0.074 0.000 2.626 82 N HA 0.097 4.837 4.740 0.000 0.000 0.242 82 N C -1.615 173.826 175.510 -0.116 0.000 1.005 82 N CA -0.294 52.702 53.050 -0.089 0.000 0.905 82 N CB 0.440 38.884 38.487 -0.071 0.000 1.128 82 N HN -0.164 nan 8.380 nan 0.000 0.512 83 c N 4.950 123.453 118.600 -0.161 0.000 2.647 83 c HA 0.430 5.000 4.570 0.000 0.000 0.273 83 c C -2.110 171.788 174.090 -0.319 0.000 1.088 83 c CA -1.148 55.055 56.329 -0.210 0.000 1.529 83 c CB 0.196 42.587 42.510 -0.199 0.000 1.810 83 c HN 0.576 nan 8.230 nan 0.000 0.422 84 P HA 0.203 nan 4.420 nan 0.000 0.270 84 P C -0.436 176.670 177.300 -0.324 0.000 1.223 84 P CA -0.075 62.861 63.100 -0.274 0.000 0.785 84 P CB 0.405 32.010 31.700 -0.158 0.000 0.923 85 F N 0.570 120.457 119.950 -0.105 0.000 2.384 85 F HA 0.154 4.681 4.527 0.000 0.000 0.338 85 F C 1.557 177.292 175.800 -0.109 0.000 1.103 85 F CA -0.110 57.831 58.000 -0.098 0.000 1.157 85 F CB 0.032 39.010 39.000 -0.037 0.000 1.167 85 F HN 0.283 nan 8.300 nan 0.000 0.529 86 H N 2.773 121.954 119.070 0.186 0.000 3.167 86 H HA -0.067 4.489 4.556 0.000 0.000 0.306 86 H C 0.385 175.740 175.328 0.045 0.000 0.965 86 H CA 0.833 56.924 56.048 0.072 0.000 1.408 86 H CB 0.538 30.322 29.762 0.035 0.000 1.406 86 H HN 0.571 nan 8.280 nan 0.000 0.576 87 D N 1.325 121.800 120.400 0.126 0.000 2.367 87 D HA -0.029 4.611 4.640 0.000 0.000 0.207 87 D C 0.089 176.404 176.300 0.026 0.000 1.034 87 D CA 0.128 54.167 54.000 0.064 0.000 0.861 87 D CB 0.275 41.099 40.800 0.041 0.000 0.943 87 D HN 0.393 nan 8.370 nan 0.000 0.515 88 Q N 0.888 120.691 119.800 0.004 0.000 2.377 88 Q HA 0.204 4.544 4.340 0.000 0.000 0.249 88 Q C -1.811 174.056 176.000 -0.222 0.000 1.005 88 Q CA -1.892 53.832 55.803 -0.131 0.000 0.912 88 Q CB 1.714 30.315 28.738 -0.228 0.000 1.223 88 Q HN -0.043 nan 8.270 nan 0.000 0.459 89 P HA -0.305 nan 4.420 nan 0.000 0.224 89 P C 0.683 177.937 177.300 -0.078 0.000 1.153 89 P CA 1.908 64.964 63.100 -0.073 0.000 0.947 89 P CB 0.045 31.741 31.700 -0.007 0.000 0.790 90 H N -2.886 116.177 119.070 -0.011 0.000 2.546 90 H HA 0.048 4.604 4.556 0.000 0.000 0.277 90 H C 1.513 176.805 175.328 -0.059 0.000 1.004 90 H CA 0.712 56.744 56.048 -0.025 0.000 1.231 90 H CB -0.934 28.816 29.762 -0.020 0.000 1.382 90 H HN 0.095 nan 8.280 nan 0.000 0.580 91 L N 0.214 121.246 121.223 -0.317 0.000 2.470 91 L HA 0.237 4.577 4.340 0.000 0.000 0.219 91 L C 0.363 177.059 176.870 -0.290 0.000 1.071 91 L CA 0.360 55.005 54.840 -0.326 0.000 0.850 91 L CB -0.034 41.704 42.059 -0.535 0.000 1.040 91 L HN 0.044 nan 8.230 nan 0.000 0.475 92 K N 1.389 121.706 120.400 -0.138 0.000 2.511 92 K HA 0.034 4.354 4.320 0.000 0.000 0.280 92 K C 0.074 176.666 176.600 -0.014 0.000 1.008 92 K CA 0.421 56.700 56.287 -0.013 0.000 1.050 92 K CB 0.327 32.830 32.500 0.004 0.000 0.889 92 K HN -0.082 nan 8.250 nan 0.000 0.484 93 R N 3.320 123.837 120.500 0.028 0.000 2.522 93 R HA 0.270 4.610 4.340 0.000 0.000 0.283 93 R C -1.282 175.042 176.300 0.039 0.000 1.074 93 R CA -0.506 55.612 56.100 0.030 0.000 0.925 93 R CB 1.476 31.794 30.300 0.030 0.000 1.205 93 R HN 0.644 nan 8.270 nan 0.000 0.436 94 K N 1.256 121.674 120.400 0.030 0.000 2.313 94 K HA 0.883 5.203 4.320 0.000 0.000 0.235 94 K C -1.413 175.212 176.600 0.041 0.000 1.035 94 K CA -0.808 55.487 56.287 0.013 0.000 0.868 94 K CB 2.049 34.561 32.500 0.020 0.000 1.232 94 K HN 0.677 nan 8.250 nan 0.000 0.459 95 A N 1.193 124.022 122.820 0.016 0.000 2.573 95 A HA 0.496 4.816 4.320 0.000 0.000 0.299 95 A C -1.997 175.582 177.584 -0.009 0.000 1.060 95 A CA -0.708 51.366 52.037 0.061 0.000 0.736 95 A CB 0.405 19.433 19.000 0.047 0.000 1.280 95 A HN 0.475 nan 8.150 nan 0.000 0.401 96 F N 1.305 121.234 119.950 -0.035 0.000 2.427 96 F HA 0.635 5.162 4.527 0.000 0.000 0.346 96 F C 0.448 176.174 175.800 -0.123 0.000 1.120 96 F CA 0.001 57.963 58.000 -0.063 0.000 1.033 96 F CB 1.799 40.767 39.000 -0.053 0.000 1.126 96 F HN 0.753 nan 8.300 nan 0.000 0.462 97 c N 0.555 119.104 118.600 -0.085 0.000 3.154 97 c HA 0.805 5.375 4.570 0.000 0.000 0.312 97 c C -0.817 173.037 174.090 -0.394 0.000 1.349 97 c CA -1.095 55.035 56.329 -0.332 0.000 1.518 97 c CB 1.844 43.875 42.510 -0.798 0.000 1.934 97 c HN 0.733 nan 8.230 nan 0.000 0.462 98 S N 0.380 115.799 115.700 -0.469 0.000 2.647 98 S HA 0.780 5.250 4.470 0.000 0.000 0.300 98 S C -1.330 173.087 174.600 -0.305 0.000 1.129 98 S CA -0.247 57.802 58.200 -0.252 0.000 1.029 98 S CB 0.536 63.709 63.200 -0.046 0.000 1.007 98 S HN 0.471 nan 8.310 nan 0.000 0.484 99 F N 1.809 121.814 119.950 0.090 0.000 2.522 99 F HA 0.607 5.134 4.527 0.000 0.000 0.324 99 F C 0.313 176.150 175.800 0.062 0.000 1.077 99 F CA -0.879 57.159 58.000 0.064 0.000 0.944 99 F CB 1.690 40.713 39.000 0.038 0.000 1.175 99 F HN 0.453 nan 8.300 nan 0.000 0.468 100 Q N 2.635 122.576 119.800 0.235 0.000 2.309 100 Q HA 0.669 5.009 4.340 0.000 0.000 0.270 100 Q C -1.894 174.124 176.000 0.030 0.000 1.023 100 Q CA -0.569 55.254 55.803 0.034 0.000 0.758 100 Q CB 1.314 30.074 28.738 0.037 0.000 1.247 100 Q HN 0.612 nan 8.270 nan 0.000 0.455 101 I N 3.604 124.171 120.570 -0.005 0.000 2.433 101 I HA 0.296 4.466 4.170 0.000 0.000 0.292 101 I C -1.103 175.072 176.117 0.096 0.000 1.001 101 I CA -0.647 60.692 61.300 0.065 0.000 1.119 101 I CB 1.431 39.472 38.000 0.069 0.000 1.289 101 I HN 0.551 nan 8.210 nan 0.000 0.438 102 Y N 5.817 126.114 120.300 -0.004 0.000 2.328 102 Y HA 0.787 5.337 4.550 0.000 0.000 0.337 102 Y C -0.329 175.600 175.900 0.047 0.000 1.008 102 Y CA -0.733 57.365 58.100 -0.004 0.000 1.129 102 Y CB 1.200 39.658 38.460 -0.003 0.000 1.185 102 Y HN 0.668 nan 8.280 nan 0.000 0.476 103 A N 5.397 127.962 122.820 -0.425 0.000 2.359 103 A HA 0.618 4.938 4.320 0.000 0.000 0.303 103 A C -1.602 175.803 177.584 -0.297 0.000 1.066 103 A CA -0.665 51.247 52.037 -0.208 0.000 0.730 103 A CB 0.720 19.743 19.000 0.038 0.000 1.211 103 A HN 0.801 nan 8.150 nan 0.000 0.439 104 V N 2.050 121.925 119.914 -0.066 0.000 2.220 104 V HA 0.317 4.437 4.120 0.000 0.000 0.265 104 V C -2.123 174.115 176.094 0.240 0.000 1.078 104 V CA -1.620 60.767 62.300 0.145 0.000 0.872 104 V CB 0.375 32.432 31.823 0.390 0.000 1.121 104 V HN 0.608 nan 8.190 nan 0.000 0.460 105 P HA -0.203 nan 4.420 nan 0.000 0.218 105 P C 1.653 179.081 177.300 0.213 0.000 1.154 105 P CA 2.428 65.615 63.100 0.145 0.000 0.872 105 P CB -0.049 31.713 31.700 0.104 0.000 0.790 106 W N 0.806 122.099 121.300 -0.012 0.000 2.304 106 W HA -0.187 4.473 4.660 0.000 0.000 0.328 106 W C 1.583 178.104 176.519 0.003 0.000 1.242 106 W CA 1.340 58.683 57.345 -0.003 0.000 1.243 106 W CB -2.016 27.444 29.460 0.000 0.000 1.170 106 W HN 0.057 nan 8.180 nan 0.000 0.460 107 Q N 0.923 120.213 119.800 -0.849 0.000 2.443 107 Q HA 0.061 4.401 4.340 0.000 0.000 0.213 107 Q C 1.472 177.296 176.000 -0.293 0.000 0.982 107 Q CA 1.381 56.688 55.803 -0.826 0.000 0.894 107 Q CB -0.807 27.412 28.738 -0.866 0.000 0.947 107 Q HN 0.610 nan 8.270 nan 0.000 0.480 108 G N 1.856 110.585 108.800 -0.117 0.000 2.333 108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.296 108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.296 108 G C -0.020 174.855 174.900 -0.041 0.000 1.059 108 G CA 0.616 45.686 45.100 -0.050 0.000 1.050 108 G HN 0.402 nan 8.290 nan 0.000 0.508 109 T N -2.679 111.868 114.554 -0.012 0.000 2.883 109 T HA 0.830 5.180 4.350 0.000 0.000 0.301 109 T C -0.367 174.359 174.700 0.042 0.000 1.158 109 T CA -0.943 61.161 62.100 0.007 0.000 1.007 109 T CB 2.453 71.324 68.868 0.006 0.000 1.186 109 T HN 0.621 nan 8.240 nan 0.000 0.499 110 M N 1.860 121.484 119.600 0.041 0.000 2.484 110 M HA 0.638 5.118 4.480 0.000 0.000 0.289 110 M C -0.783 175.554 176.300 0.062 0.000 1.206 110 M CA -0.747 54.588 55.300 0.059 0.000 0.892 110 M CB 2.801 35.412 32.600 0.017 0.000 1.712 110 M HN 1.049 nan 8.290 nan 0.000 0.462 111 T N -0.398 114.213 114.554 0.095 0.000 2.900 111 T HA 0.559 4.909 4.350 0.000 0.000 0.303 111 T C -1.414 173.323 174.700 0.061 0.000 1.142 111 T CA -0.839 61.298 62.100 0.062 0.000 1.007 111 T CB 1.680 70.588 68.868 0.066 0.000 1.156 111 T HN 0.555 nan 8.240 nan 0.000 0.490 112 L N 3.569 124.809 121.223 0.028 0.000 2.404 112 L HA 0.450 4.790 4.340 0.000 0.000 0.277 112 L C 1.584 178.490 176.870 0.060 0.000 1.184 112 L CA 0.577 55.439 54.840 0.036 0.000 1.013 112 L CB -0.631 41.432 42.059 0.007 0.000 1.318 112 L HN 0.943 nan 8.230 nan 0.000 0.435 113 S N 3.423 119.164 115.700 0.068 0.000 2.407 113 S HA -0.166 4.304 4.470 0.000 0.000 0.235 113 S C 0.400 175.040 174.600 0.067 0.000 1.036 113 S CA 1.822 60.054 58.200 0.053 0.000 1.013 113 S CB -0.270 62.962 63.200 0.053 0.000 0.820 113 S HN 0.781 nan 8.310 nan 0.000 0.476 114 K N -1.129 119.332 120.400 0.100 0.000 2.870 114 K HA 0.445 4.765 4.320 0.000 0.000 0.290 114 K C -1.479 175.226 176.600 0.175 0.000 1.070 114 K CA -0.822 55.533 56.287 0.114 0.000 0.843 114 K CB 1.020 33.578 32.500 0.096 0.000 1.475 114 K HN 0.095 nan 8.250 nan 0.000 0.359 115 S N -0.204 115.592 115.700 0.161 0.000 2.565 115 S HA 0.763 5.233 4.470 0.000 0.000 0.269 115 S C -1.315 173.326 174.600 0.069 0.000 1.153 115 S CA -0.599 57.708 58.200 0.178 0.000 0.835 115 S CB 2.153 65.572 63.200 0.366 0.000 1.122 115 S HN 0.681 nan 8.310 nan 0.000 0.462 116 T N 1.018 115.557 114.554 -0.026 0.000 3.105 116 T HA 0.670 5.020 4.350 0.000 0.000 0.321 116 T C -1.258 173.391 174.700 -0.085 0.000 1.135 116 T CA -0.511 61.574 62.100 -0.025 0.000 1.053 116 T CB 0.987 69.847 68.868 -0.013 0.000 1.133 116 T HN 0.944 nan 8.240 nan 0.000 0.463 117 c N 2.741 121.322 118.600 -0.032 0.000 2.783 117 c HA 0.761 5.331 4.570 0.000 0.000 0.312 117 c C -0.918 173.184 174.090 0.020 0.000 1.182 117 c CA -0.874 55.440 56.329 -0.025 0.000 1.432 117 c CB 2.007 44.517 42.510 -0.000 0.000 1.933 117 c HN 0.976 nan 8.230 nan 0.000 0.473 118 Q N 2.024 121.855 119.800 0.052 0.000 2.309 118 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 118 Q C -1.443 174.606 176.000 0.082 0.000 1.023 118 Q CA -0.306 55.525 55.803 0.048 0.000 0.758 118 Q CB 1.323 30.072 28.738 0.019 0.000 1.247 118 Q HN 0.679 nan 8.270 nan 0.000 0.455 119 D N 3.041 123.479 120.400 0.063 0.000 2.412 119 D HA 0.357 4.997 4.640 0.000 0.000 0.257 119 D C -0.558 175.787 176.300 0.075 0.000 1.217 119 D CA 0.740 54.781 54.000 0.070 0.000 0.897 119 D CB 1.048 41.877 40.800 0.048 0.000 1.132 119 D HN 0.684 nan 8.370 nan 0.000 0.493 120 A N 0.000 122.889 122.820 0.115 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.102 52.037 0.109 0.000 0.836 120 A CB 0.000 19.072 19.000 0.119 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486