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 2e2m_1_F DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.031 0.000 1.055 4 S CA 0.000 58.208 58.200 0.013 0.000 1.107 4 S CB 0.000 63.202 63.200 0.004 0.000 0.593 5 I N 2.236 122.833 120.570 0.044 0.000 2.648 5 I HA 0.885 5.055 4.170 -0.000 0.000 0.304 5 I C -2.582 173.587 176.117 0.087 0.000 1.009 5 I CA -2.407 58.950 61.300 0.094 0.000 1.114 5 I CB 1.330 39.406 38.000 0.127 0.000 1.293 5 I HN 0.387 nan 8.210 nan 0.000 0.449 6 P HA 0.468 nan 4.420 nan 0.000 0.274 6 P C -1.132 176.250 177.300 0.136 0.000 1.237 6 P CA -0.425 62.739 63.100 0.107 0.000 0.793 6 P CB 1.003 32.764 31.700 0.103 0.000 0.977 7 L N 0.754 122.033 121.223 0.092 0.000 2.309 7 L HA 0.487 4.827 4.340 -0.000 0.000 0.261 7 L C -0.135 176.777 176.870 0.070 0.000 1.021 7 L CA -1.399 53.486 54.840 0.076 0.000 0.823 7 L CB 1.551 43.636 42.059 0.043 0.000 1.366 7 L HN 0.249 nan 8.230 nan 0.000 0.423 8 I N 1.786 122.388 120.570 0.053 0.000 2.741 8 I HA 0.106 4.276 4.170 -0.000 0.000 0.288 8 I C 1.186 177.319 176.117 0.026 0.000 1.192 8 I CA 1.531 62.854 61.300 0.039 0.000 1.426 8 I CB 0.231 38.246 38.000 0.025 0.000 1.367 8 I HN 0.906 nan 8.210 nan 0.000 0.563 9 G N 4.256 113.067 108.800 0.020 0.000 2.376 9 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.208 9 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.208 9 G C 0.129 175.037 174.900 0.014 0.000 1.032 9 G CA -0.557 44.549 45.100 0.010 0.000 0.641 9 G HN 0.587 nan 8.290 nan 0.000 0.503 10 E N 1.309 121.526 120.200 0.027 0.000 2.383 10 E HA 0.428 4.777 4.350 -0.000 0.000 0.264 10 E C 0.625 177.250 176.600 0.042 0.000 1.050 10 E CA -0.498 55.919 56.400 0.028 0.000 0.896 10 E CB 0.838 30.555 29.700 0.029 0.000 0.982 10 E HN 0.306 nan 8.360 nan 0.000 0.424 11 R N 2.232 122.755 120.500 0.038 0.000 2.543 11 R HA 0.052 4.392 4.340 -0.000 0.000 0.277 11 R C -0.397 175.965 176.300 0.102 0.000 1.074 11 R CA -0.309 55.831 56.100 0.067 0.000 1.076 11 R CB 0.329 30.660 30.300 0.052 0.000 0.993 11 R HN 0.437 nan 8.270 nan 0.000 0.459 12 F N 6.085 126.045 119.950 0.016 0.000 2.608 12 F HA 0.076 4.603 4.527 -0.000 0.000 0.380 12 F C -1.648 174.166 175.800 0.023 0.000 1.083 12 F CA -1.179 56.840 58.000 0.031 0.000 1.266 12 F CB 0.408 39.464 39.000 0.092 0.000 1.076 12 F HN 0.465 nan 8.300 nan 0.000 0.574 13 P HA -0.071 nan 4.420 nan 0.000 0.262 13 P C -1.098 176.132 177.300 -0.117 0.000 1.182 13 P CA 0.248 63.151 63.100 -0.330 0.000 0.761 13 P CB 0.433 31.841 31.700 -0.487 0.000 0.795 14 E N 4.019 124.204 120.200 -0.025 0.000 2.217 14 E HA 0.323 4.673 4.350 -0.000 0.000 0.279 14 E C -0.260 176.343 176.600 0.006 0.000 1.068 14 E CA 0.199 56.619 56.400 0.033 0.000 0.882 14 E CB -0.236 29.478 29.700 0.023 0.000 1.039 14 E HN 0.330 nan 8.360 nan 0.000 0.418 15 M N 1.535 121.157 119.600 0.036 0.000 2.534 15 M HA 0.475 4.955 4.480 -0.000 0.000 0.280 15 M C -1.052 175.254 176.300 0.010 0.000 1.217 15 M CA -0.844 54.463 55.300 0.011 0.000 0.893 15 M CB 2.000 34.597 32.600 -0.004 0.000 1.730 15 M HN 0.191 nan 8.290 nan 0.000 0.483 16 E N 2.431 122.624 120.200 -0.011 0.000 2.156 16 E HA 0.635 4.985 4.350 -0.000 0.000 0.279 16 E C -1.402 175.177 176.600 -0.036 0.000 0.965 16 E CA -0.798 55.586 56.400 -0.027 0.000 0.789 16 E CB 1.901 31.584 29.700 -0.027 0.000 1.098 16 E HN 0.666 nan 8.360 nan 0.000 0.397 17 V N 0.968 120.850 119.914 -0.055 0.000 2.914 17 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 17 V C -0.253 175.793 176.094 -0.080 0.000 1.084 17 V CA -0.813 61.452 62.300 -0.059 0.000 0.963 17 V CB 1.835 33.627 31.823 -0.053 0.000 1.025 17 V HN 0.550 nan 8.190 nan 0.000 0.432 18 T N 3.223 117.731 114.554 -0.077 0.000 2.744 18 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 18 T C 0.332 174.972 174.700 -0.099 0.000 0.957 18 T CA 0.146 62.190 62.100 -0.093 0.000 1.002 18 T CB 0.880 69.688 68.868 -0.101 0.000 0.919 18 T HN 1.232 nan 8.240 nan 0.000 0.468 19 T N -1.069 113.429 114.554 -0.093 0.000 2.905 19 T HA 0.409 4.758 4.350 -0.000 0.000 0.283 19 T C 0.566 175.244 174.700 -0.037 0.000 1.031 19 T CA -0.844 61.218 62.100 -0.063 0.000 1.002 19 T CB 1.313 70.134 68.868 -0.079 0.000 1.200 19 T HN 0.436 nan 8.240 nan 0.000 0.560 20 D N -1.604 118.822 120.400 0.042 0.000 2.328 20 D HA -0.009 4.630 4.640 -0.000 0.000 0.226 20 D C 0.953 177.375 176.300 0.203 0.000 1.066 20 D CA 0.415 54.468 54.000 0.089 0.000 0.861 20 D CB -0.523 40.367 40.800 0.151 0.000 0.912 20 D HN 0.809 nan 8.370 nan 0.000 0.521 21 H N -0.842 118.196 119.070 -0.054 0.000 2.827 21 H HA 0.420 4.976 4.556 -0.000 0.000 0.269 21 H C 0.911 176.199 175.328 -0.067 0.000 1.031 21 H CA 0.037 56.055 56.048 -0.051 0.000 1.202 21 H CB 1.354 31.091 29.762 -0.043 0.000 1.511 21 H HN 0.303 nan 8.280 nan 0.000 0.517 22 G N 0.616 109.431 108.800 0.026 0.000 2.334 22 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.315 22 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.315 22 G C -1.334 173.524 174.900 -0.069 0.000 1.284 22 G CA -0.677 44.404 45.100 -0.030 0.000 0.985 22 G HN 0.023 nan 8.290 nan 0.000 0.504 23 V N 1.278 121.149 119.914 -0.071 0.000 2.432 23 V HA 0.594 4.714 4.120 -0.000 0.000 0.271 23 V C 0.834 176.857 176.094 -0.118 0.000 1.046 23 V CA 0.234 62.482 62.300 -0.086 0.000 0.945 23 V CB 0.271 32.059 31.823 -0.060 0.000 0.992 23 V HN 0.999 nan 8.190 nan 0.000 0.471 24 I N 1.528 121.994 120.570 -0.173 0.000 2.730 24 I HA 0.679 4.849 4.170 -0.000 0.000 0.298 24 I C -0.716 175.293 176.117 -0.180 0.000 1.089 24 I CA -1.074 60.076 61.300 -0.249 0.000 1.041 24 I CB 2.278 39.907 38.000 -0.618 0.000 1.235 24 I HN 0.443 nan 8.210 nan 0.000 0.423 25 K N 5.669 125.995 120.400 -0.125 0.000 2.265 25 K HA 0.626 4.946 4.320 -0.000 0.000 0.267 25 K C -1.471 175.090 176.600 -0.066 0.000 0.994 25 K CA -0.605 55.642 56.287 -0.067 0.000 0.860 25 K CB 1.303 33.787 32.500 -0.028 0.000 1.099 25 K HN 0.698 nan 8.250 nan 0.000 0.448 26 L N 6.286 127.488 121.223 -0.034 0.000 2.325 26 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 26 L C -1.561 175.416 176.870 0.178 0.000 1.054 26 L CA -2.000 52.833 54.840 -0.012 0.000 0.804 26 L CB 1.569 43.595 42.059 -0.055 0.000 1.200 26 L HN 0.579 nan 8.230 nan 0.000 0.436 27 P HA 0.041 nan 4.420 nan 0.000 0.257 27 P C 0.195 177.555 177.300 0.101 0.000 1.281 27 P CA 0.104 63.298 63.100 0.155 0.000 0.826 27 P CB 0.384 32.299 31.700 0.358 0.000 1.237 28 D N 0.056 120.489 120.400 0.055 0.000 2.133 28 D HA -0.220 4.419 4.640 -0.000 0.000 0.195 28 D C 1.796 178.073 176.300 -0.039 0.000 0.997 28 D CA 1.459 55.471 54.000 0.019 0.000 0.840 28 D CB -1.076 39.729 40.800 0.009 0.000 0.947 28 D HN 0.360 nan 8.370 nan 0.000 0.452 29 H N -1.164 117.769 119.070 -0.229 0.000 2.422 29 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 29 H C 1.378 176.435 175.328 -0.452 0.000 1.098 29 H CA 1.686 57.489 56.048 -0.407 0.000 1.315 29 H CB -0.085 29.287 29.762 -0.650 0.000 1.382 29 H HN 0.279 nan 8.280 nan 0.000 0.523 30 Y N -2.157 118.107 120.300 -0.059 0.000 2.524 30 Y HA 0.064 4.614 4.550 -0.000 0.000 0.270 30 Y C 2.458 178.368 175.900 0.017 0.000 1.094 30 Y CA 0.351 58.439 58.100 -0.021 0.000 1.276 30 Y CB 0.325 38.821 38.460 0.061 0.000 1.130 30 Y HN 0.024 nan 8.280 nan 0.000 0.536 31 V N -0.552 119.451 119.914 0.148 0.000 2.343 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 31 V C 2.128 178.244 176.094 0.037 0.000 1.051 31 V CA 2.265 64.618 62.300 0.088 0.000 1.036 31 V CB -0.813 31.052 31.823 0.069 0.000 0.654 31 V HN 0.348 nan 8.190 nan 0.000 0.451 32 S N -0.249 115.443 115.700 -0.013 0.000 2.402 32 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 32 S C 1.810 176.390 174.600 -0.033 0.000 1.030 32 S CA 1.639 59.814 58.200 -0.042 0.000 1.003 32 S CB -0.334 62.808 63.200 -0.097 0.000 0.813 32 S HN 0.735 nan 8.310 nan 0.000 0.477 33 Q N -0.191 119.592 119.800 -0.027 0.000 2.360 33 Q HA 0.293 4.633 4.340 -0.000 0.000 0.202 33 Q C 1.176 177.215 176.000 0.066 0.000 0.915 33 Q CA 0.270 56.078 55.803 0.007 0.000 0.943 33 Q CB 0.314 29.053 28.738 0.003 0.000 1.064 33 Q HN 0.571 nan 8.270 nan 0.000 0.511 34 G N 1.880 110.728 108.800 0.081 0.000 2.221 34 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.265 34 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.265 34 G C -0.248 174.760 174.900 0.178 0.000 1.041 34 G CA 0.086 45.252 45.100 0.109 0.000 0.807 34 G HN 0.027 nan 8.290 nan 0.000 0.502 35 K N -0.871 119.659 120.400 0.215 0.000 2.138 35 K HA 0.443 4.763 4.320 -0.000 0.000 0.263 35 K C 0.058 176.857 176.600 0.332 0.000 0.965 35 K CA -0.819 55.645 56.287 0.294 0.000 0.868 35 K CB 1.146 33.829 32.500 0.305 0.000 1.083 35 K HN 0.162 nan 8.250 nan 0.000 0.443 36 W N 2.821 124.158 121.300 0.061 0.000 2.161 36 W HA 0.243 4.903 4.660 -0.000 0.000 0.344 36 W C 0.416 176.912 176.519 -0.039 0.000 1.262 36 W CA -0.079 57.259 57.345 -0.012 0.000 1.270 36 W CB 0.134 29.571 29.460 -0.039 0.000 1.126 36 W HN 0.443 nan 8.180 nan 0.000 0.598 37 F N -0.225 119.670 119.950 -0.091 0.000 2.578 37 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 37 F C -1.458 174.207 175.800 -0.224 0.000 1.094 37 F CA -1.713 56.072 58.000 -0.358 0.000 0.923 37 F CB 0.611 39.040 39.000 -0.952 0.000 1.230 37 F HN -0.060 nan 8.300 nan 0.000 0.450 38 V N 4.695 124.545 119.914 -0.107 0.000 2.350 38 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 38 V C -0.457 175.592 176.094 -0.076 0.000 1.028 38 V CA -0.607 61.638 62.300 -0.093 0.000 0.860 38 V CB 1.346 33.113 31.823 -0.094 0.000 0.990 38 V HN 0.860 nan 8.190 nan 0.000 0.453 39 L N 7.528 128.748 121.223 -0.005 0.000 2.265 39 L HA 0.663 5.003 4.340 -0.000 0.000 0.289 39 L C -0.866 176.007 176.870 0.006 0.000 1.033 39 L CA -0.371 54.423 54.840 -0.076 0.000 0.814 39 L CB 0.576 42.672 42.059 0.061 0.000 1.203 39 L HN 0.668 nan 8.230 nan 0.000 0.423 40 F N 2.402 122.221 119.950 -0.220 0.000 2.467 40 F HA 0.730 5.256 4.527 -0.000 0.000 0.336 40 F C 0.085 175.776 175.800 -0.182 0.000 1.123 40 F CA -0.804 57.057 58.000 -0.231 0.000 0.964 40 F CB 0.916 39.669 39.000 -0.412 0.000 1.136 40 F HN 0.384 nan 8.300 nan 0.000 0.447 41 S N 2.371 118.040 115.700 -0.053 0.000 2.672 41 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 41 S C -1.066 173.376 174.600 -0.264 0.000 1.207 41 S CA -0.688 57.490 58.200 -0.037 0.000 1.002 41 S CB 1.046 64.298 63.200 0.086 0.000 0.998 41 S HN 0.796 nan 8.310 nan 0.000 0.542 42 H N -0.157 119.045 119.070 0.221 0.000 2.954 42 H HA 0.283 4.839 4.556 -0.000 0.000 0.361 42 H C -2.417 173.003 175.328 0.153 0.000 1.122 42 H CA -1.501 54.692 56.048 0.243 0.000 1.217 42 H CB 1.919 31.903 29.762 0.370 0.000 1.776 42 H HN 0.345 nan 8.280 nan 0.000 0.533 43 P HA -0.069 nan 4.420 nan 0.000 0.215 43 P C -0.092 177.234 177.300 0.044 0.000 1.157 43 P CA 1.516 64.679 63.100 0.105 0.000 0.868 43 P CB 0.648 32.402 31.700 0.090 0.000 0.788 44 A N -2.134 120.685 122.820 -0.001 0.000 2.586 44 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 44 A C -1.638 175.692 177.584 -0.425 0.000 1.062 44 A CA -0.681 51.279 52.037 -0.128 0.000 0.666 44 A CB 0.274 19.201 19.000 -0.121 0.000 1.281 44 A HN -0.196 nan 8.150 nan 0.000 0.421 45 D N -0.407 119.651 120.400 -0.570 0.000 2.329 45 D HA 0.600 5.240 4.640 -0.000 0.000 0.246 45 D C -0.030 175.563 176.300 -1.178 0.000 1.111 45 D CA 0.430 53.622 54.000 -1.347 0.000 0.941 45 D CB -0.078 40.243 40.800 -0.798 0.000 1.169 45 D HN 0.560 nan 8.370 nan 0.000 0.441 46 F N -1.334 117.348 119.950 -2.113 0.000 3.071 46 F HA -0.228 4.299 4.527 -0.000 0.000 0.295 46 F C 0.270 175.672 175.800 -0.665 0.000 0.919 46 F CA 0.438 57.741 58.000 -1.162 0.000 1.050 46 F CB -2.195 36.387 39.000 -0.696 0.000 1.040 46 F HN 0.207 nan 8.300 nan 0.000 0.692 47 T N -2.070 112.189 114.554 -0.490 0.000 2.807 47 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 47 T C -1.109 173.599 174.700 0.014 0.000 0.993 47 T CA -1.743 60.257 62.100 -0.167 0.000 0.970 47 T CB 2.712 71.503 68.868 -0.128 0.000 0.950 47 T HN -0.140 nan 8.240 nan 0.000 0.441 48 P HA -0.075 nan 4.420 nan 0.000 0.213 48 P C 1.091 178.470 177.300 0.132 0.000 1.170 48 P CA 0.471 63.613 63.100 0.070 0.000 0.898 48 P CB -0.162 31.564 31.700 0.045 0.000 0.787 52 T N 1.202 115.882 114.554 0.210 0.000 2.788 52 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 52 T C 1.567 176.384 174.700 0.195 0.000 1.044 52 T CA 1.785 63.993 62.100 0.180 0.000 1.139 52 T CB -0.247 68.705 68.868 0.139 0.000 0.867 52 T HN 0.420 nan 8.240 nan 0.000 0.454 53 E N 0.238 120.599 120.200 0.267 0.000 2.077 53 E HA 0.008 4.357 4.350 -0.000 0.000 0.193 53 E C 1.793 178.630 176.600 0.396 0.000 0.989 53 E CA 1.015 57.582 56.400 0.278 0.000 0.800 53 E CB -0.314 29.627 29.700 0.400 0.000 0.746 53 E HN 0.477 nan 8.360 nan 0.000 0.452 54 F N 0.295 120.383 119.950 0.231 0.000 2.126 54 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 54 F C 2.252 178.197 175.800 0.243 0.000 1.096 54 F CA 0.966 59.127 58.000 0.268 0.000 1.255 54 F CB -0.606 38.352 39.000 -0.069 0.000 0.997 54 F HN -0.085 nan 8.300 nan 0.000 0.479 55 V N -1.448 118.654 119.914 0.313 0.000 2.307 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 55 V C 2.486 178.684 176.094 0.173 0.000 1.045 55 V CA 1.978 64.398 62.300 0.200 0.000 1.024 55 V CB -0.953 30.962 31.823 0.153 0.000 0.651 55 V HN 0.401 nan 8.190 nan 0.000 0.449 56 S N -0.680 115.094 115.700 0.124 0.000 2.382 56 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 56 S C 1.893 176.484 174.600 -0.016 0.000 1.027 56 S CA 1.626 59.831 58.200 0.008 0.000 0.991 56 S CB -0.431 62.706 63.200 -0.104 0.000 0.823 56 S HN 0.509 nan 8.310 nan 0.000 0.469 57 F N 1.694 121.641 119.950 -0.005 0.000 2.102 57 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 57 F C 2.646 178.576 175.800 0.216 0.000 1.105 57 F CA 1.074 59.051 58.000 -0.038 0.000 1.239 57 F CB -0.588 38.146 39.000 -0.445 0.000 0.991 57 F HN 0.291 nan 8.300 nan 0.000 0.474 58 A N 0.113 123.224 122.820 0.485 0.000 1.972 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 58 A C 2.200 179.958 177.584 0.291 0.000 1.169 58 A CA 1.301 53.572 52.037 0.391 0.000 0.635 58 A CB -0.560 18.563 19.000 0.205 0.000 0.810 58 A HN 0.302 nan 8.150 nan 0.000 0.446 59 R N -0.849 119.780 120.500 0.215 0.000 2.189 59 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 59 R C 1.468 177.873 176.300 0.175 0.000 1.074 59 R CA 1.096 57.291 56.100 0.158 0.000 0.991 59 R CB -0.129 30.230 30.300 0.099 0.000 0.883 59 R HN 0.435 nan 8.270 nan 0.000 0.457 60 R N -0.663 119.972 120.500 0.225 0.000 2.393 60 R HA 0.036 4.376 4.340 -0.000 0.000 0.244 60 R C 1.212 177.747 176.300 0.391 0.000 0.920 60 R CA -0.166 56.056 56.100 0.203 0.000 1.076 60 R CB 0.059 30.415 30.300 0.094 0.000 1.119 60 R HN 0.183 nan 8.270 nan 0.000 0.524 61 Y N 2.036 122.532 120.300 0.326 0.000 2.114 61 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 61 Y C 2.073 178.123 175.900 0.249 0.000 1.165 61 Y CA 2.084 60.383 58.100 0.332 0.000 1.148 61 Y CB 0.055 38.674 38.460 0.265 0.000 0.972 61 Y HN 0.008 nan 8.280 nan 0.000 0.504 62 E N 0.232 120.558 120.200 0.210 0.000 2.070 62 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 62 E C 1.833 178.428 176.600 -0.007 0.000 1.004 62 E CA 1.982 58.427 56.400 0.075 0.000 0.805 62 E CB -0.295 29.480 29.700 0.125 0.000 0.744 62 E HN 0.533 nan 8.360 nan 0.000 0.451 63 D N -1.069 119.327 120.400 -0.007 0.000 2.144 63 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 63 D C 1.658 177.837 176.300 -0.201 0.000 0.978 63 D CA 0.734 54.672 54.000 -0.104 0.000 0.833 63 D CB -0.214 40.477 40.800 -0.182 0.000 0.961 63 D HN 0.226 nan 8.370 nan 0.000 0.470 64 F N 1.030 120.902 119.950 -0.129 0.000 2.186 64 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 64 F C 2.624 178.320 175.800 -0.174 0.000 1.090 64 F CA 0.662 58.572 58.000 -0.151 0.000 1.307 64 F CB 0.063 39.000 39.000 -0.105 0.000 1.019 64 F HN -0.147 nan 8.300 nan 0.000 0.489 65 Q N 0.118 119.871 119.800 -0.079 0.000 2.079 65 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 65 Q C 2.300 178.264 176.000 -0.061 0.000 0.974 65 Q CA 1.169 56.890 55.803 -0.138 0.000 0.840 65 Q CB -0.581 27.979 28.738 -0.298 0.000 0.898 65 Q HN 0.380 nan 8.270 nan 0.000 0.430 66 R N 0.370 120.837 120.500 -0.056 0.000 2.193 66 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 66 R C 1.990 178.265 176.300 -0.042 0.000 1.110 66 R CA 0.615 56.695 56.100 -0.033 0.000 0.988 66 R CB 0.000 30.288 30.300 -0.020 0.000 0.871 66 R HN 0.214 nan 8.270 nan 0.000 0.458 67 L N -1.059 120.123 121.223 -0.068 0.000 2.558 67 L HA 0.178 4.517 4.340 -0.000 0.000 0.225 67 L C 0.978 177.772 176.870 -0.126 0.000 1.128 67 L CA 0.539 55.308 54.840 -0.118 0.000 0.868 67 L CB 0.396 42.347 42.059 -0.179 0.000 1.006 67 L HN 0.478 nan 8.230 nan 0.000 0.454 68 G N 0.757 109.531 108.800 -0.043 0.000 2.165 68 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 68 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 68 G C -0.167 174.784 174.900 0.086 0.000 1.035 68 G CA -0.092 45.023 45.100 0.025 0.000 0.744 68 G HN 0.087 nan 8.290 nan 0.000 0.501 69 V N 0.954 120.912 119.914 0.074 0.000 2.350 69 V HA 0.436 4.556 4.120 -0.000 0.000 0.285 69 V C -0.261 175.880 176.094 0.078 0.000 1.014 69 V CA -1.179 61.203 62.300 0.136 0.000 0.831 69 V CB 1.583 33.526 31.823 0.200 0.000 1.000 69 V HN 0.246 nan 8.190 nan 0.000 0.433 70 D N 4.024 124.448 120.400 0.041 0.000 2.304 70 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 70 D C -0.163 176.047 176.300 -0.150 0.000 1.089 70 D CA 0.027 54.024 54.000 -0.005 0.000 0.910 70 D CB 1.733 42.572 40.800 0.066 0.000 1.199 70 D HN 0.320 nan 8.370 nan 0.000 0.426 71 L N 1.662 122.813 121.223 -0.120 0.000 2.331 71 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 71 L C -0.118 176.559 176.870 -0.322 0.000 1.022 71 L CA -0.818 53.830 54.840 -0.321 0.000 0.812 71 L CB 1.649 43.403 42.059 -0.509 0.000 1.257 71 L HN 0.237 nan 8.230 nan 0.000 0.435 72 I N 0.621 120.850 120.570 -0.569 0.000 2.649 72 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 72 I C -0.408 175.088 176.117 -1.035 0.000 1.222 72 I CA -0.149 60.826 61.300 -0.541 0.000 1.046 72 I CB 1.839 39.653 38.000 -0.311 0.000 1.272 72 I HN 0.607 nan 8.210 nan 0.000 0.425 73 G N 7.018 115.316 108.800 -0.838 0.000 2.437 73 G HA2 0.602 4.562 3.960 -0.000 0.000 0.319 73 G HA3 0.602 4.562 3.960 -0.000 0.000 0.319 73 G C -1.655 173.091 174.900 -0.258 0.000 1.158 73 G CA -0.519 44.063 45.100 -0.864 0.000 0.899 73 G HN 0.438 nan 8.290 nan 0.000 0.502 74 L N 0.803 121.990 121.223 -0.060 0.000 2.385 74 L HA 0.802 5.141 4.340 -0.000 0.000 0.273 74 L C -0.831 176.207 176.870 0.281 0.000 0.990 74 L CA -0.553 54.349 54.840 0.104 0.000 0.821 74 L CB 1.633 43.723 42.059 0.051 0.000 1.279 74 L HN 0.567 nan 8.230 nan 0.000 0.412 75 S N 3.030 118.918 115.700 0.313 0.000 2.543 75 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 75 S C -0.784 173.987 174.600 0.285 0.000 1.148 75 S CA -0.428 57.962 58.200 0.316 0.000 0.914 75 S CB 1.678 65.027 63.200 0.248 0.000 1.096 75 S HN 0.342 nan 8.310 nan 0.000 0.471 76 V N 5.019 125.042 119.914 0.182 0.000 2.055 76 V HA 0.382 4.502 4.120 -0.000 0.000 0.248 76 V C -0.116 176.048 176.094 0.117 0.000 1.476 76 V CA 0.297 62.668 62.300 0.119 0.000 1.417 76 V CB -1.114 30.751 31.823 0.069 0.000 1.465 76 V HN 0.705 nan 8.190 nan 0.000 0.502 77 D N 0.376 120.884 120.400 0.179 0.000 2.648 77 D HA 0.264 4.903 4.640 -0.000 0.000 0.244 77 D C -0.260 176.044 176.300 0.007 0.000 1.244 77 D CA -0.286 53.808 54.000 0.156 0.000 0.772 77 D CB 2.509 43.451 40.800 0.237 0.000 1.379 77 D HN 0.428 nan 8.370 nan 0.000 0.428 78 S N -0.671 115.033 115.700 0.006 0.000 2.589 78 S HA 0.050 4.519 4.470 -0.000 0.000 0.265 78 S C 1.311 175.724 174.600 -0.311 0.000 1.342 78 S CA -0.500 57.647 58.200 -0.090 0.000 1.005 78 S CB 1.291 64.572 63.200 0.135 0.000 0.909 78 S HN 0.322 nan 8.310 nan 0.000 0.555 79 V N 1.603 121.232 119.914 -0.475 0.000 2.594 79 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 79 V C 1.605 177.509 176.094 -0.315 0.000 1.069 79 V CA 1.720 63.703 62.300 -0.528 0.000 1.082 79 V CB -1.129 30.341 31.823 -0.587 0.000 0.680 79 V HN 0.839 nan 8.190 nan 0.000 0.469 80 F N -0.044 119.922 119.950 0.028 0.000 2.206 80 F HA -0.060 4.466 4.527 -0.000 0.000 0.298 80 F C 2.684 178.579 175.800 0.158 0.000 1.090 80 F CA 1.374 59.424 58.000 0.084 0.000 1.323 80 F CB -0.769 38.267 39.000 0.061 0.000 1.028 80 F HN 0.055 nan 8.300 nan 0.000 0.492 81 S N -0.909 115.000 115.700 0.349 0.000 2.368 81 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 81 S C 1.732 176.551 174.600 0.365 0.000 1.029 81 S CA 1.192 59.624 58.200 0.387 0.000 0.988 81 S CB -0.411 63.003 63.200 0.356 0.000 0.838 81 S HN 0.358 nan 8.310 nan 0.000 0.462 82 H N 1.496 120.644 119.070 0.131 0.000 2.290 82 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 82 H C 2.023 177.406 175.328 0.091 0.000 1.087 82 H CA 1.358 57.480 56.048 0.124 0.000 1.291 82 H CB -0.634 29.178 29.762 0.083 0.000 1.369 82 H HN 0.340 nan 8.280 nan 0.000 0.492 83 I N 0.113 120.819 120.570 0.227 0.000 2.286 83 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 83 I C 2.339 178.562 176.117 0.176 0.000 1.115 83 I CA 1.081 62.474 61.300 0.156 0.000 1.392 83 I CB -0.177 37.905 38.000 0.137 0.000 1.065 83 I HN 0.111 nan 8.210 nan 0.000 0.418 84 K N 0.093 120.645 120.400 0.253 0.000 2.025 84 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 84 K C 1.860 178.666 176.600 0.343 0.000 1.049 84 K CA 1.336 57.828 56.287 0.341 0.000 0.933 84 K CB -0.543 32.238 32.500 0.468 0.000 0.714 84 K HN 0.378 nan 8.250 nan 0.000 0.438 85 W N 2.596 123.768 121.300 -0.212 0.000 2.358 85 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 85 W C 2.001 178.375 176.519 -0.242 0.000 1.208 85 W CA 1.429 58.357 57.345 -0.696 0.000 1.274 85 W CB -0.366 28.410 29.460 -1.140 0.000 1.138 85 W HN 0.014 nan 8.180 nan 0.000 0.515 86 K N 0.280 120.588 120.400 -0.153 0.000 2.148 86 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 86 K C 2.096 178.685 176.600 -0.018 0.000 1.050 86 K CA 1.645 57.811 56.287 -0.202 0.000 0.942 86 K CB -0.359 32.051 32.500 -0.150 0.000 0.724 86 K HN 0.205 nan 8.250 nan 0.000 0.446 87 E N -0.455 119.801 120.200 0.094 0.000 2.072 87 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 87 E C 1.695 178.420 176.600 0.208 0.000 0.985 87 E CA 1.119 57.598 56.400 0.132 0.000 0.801 87 E CB -0.208 29.590 29.700 0.164 0.000 0.750 87 E HN 0.446 nan 8.360 nan 0.000 0.452 88 W N 1.148 122.534 121.300 0.143 0.000 2.335 88 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 88 W C 1.848 178.488 176.519 0.203 0.000 1.213 88 W CA 1.857 59.358 57.345 0.260 0.000 1.274 88 W CB -0.173 29.471 29.460 0.306 0.000 1.148 88 W HN 0.056 nan 8.180 nan 0.000 0.498 89 I N 0.391 121.228 120.570 0.444 0.000 2.226 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 89 I C 2.368 178.509 176.117 0.040 0.000 1.100 89 I CA 1.999 63.451 61.300 0.254 0.000 1.374 89 I CB -0.814 37.224 38.000 0.064 0.000 1.057 89 I HN 0.022 nan 8.210 nan 0.000 0.413 90 E N 1.404 121.608 120.200 0.007 0.000 2.085 90 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 90 E C 2.300 178.853 176.600 -0.078 0.000 0.994 90 E CA 1.580 57.959 56.400 -0.036 0.000 0.801 90 E CB -0.137 29.543 29.700 -0.033 0.000 0.743 90 E HN 0.267 nan 8.360 nan 0.000 0.453 91 R N -1.262 119.170 120.500 -0.112 0.000 2.075 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 91 R C 2.333 178.402 176.300 -0.385 0.000 1.114 91 R CA 1.382 57.343 56.100 -0.232 0.000 0.972 91 R CB -0.164 29.985 30.300 -0.252 0.000 0.869 91 R HN 0.406 nan 8.270 nan 0.000 0.437 92 H N -0.603 118.177 119.070 -0.483 0.000 2.384 92 H HA 0.045 4.601 4.556 -0.000 0.000 0.300 92 H C 2.003 177.146 175.328 -0.308 0.000 1.057 92 H CA 1.343 57.046 56.048 -0.574 0.000 1.370 92 H CB 0.380 29.350 29.762 -1.320 0.000 1.417 92 H HN 0.215 nan 8.280 nan 0.000 0.527 93 I N -0.682 119.828 120.570 -0.100 0.000 3.265 93 I HA 0.060 4.229 4.170 -0.000 0.000 0.282 93 I C 1.595 177.705 176.117 -0.012 0.000 1.207 93 I CA 0.697 61.999 61.300 0.003 0.000 1.449 93 I CB 0.529 38.581 38.000 0.087 0.000 1.121 93 I HN 0.330 nan 8.210 nan 0.000 0.442 94 G N 1.451 110.225 108.800 -0.044 0.000 2.157 94 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.248 94 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.248 94 G C 0.160 175.047 174.900 -0.022 0.000 0.979 94 G CA -0.013 45.063 45.100 -0.041 0.000 0.650 94 G HN 0.159 nan 8.290 nan 0.000 0.529 95 V N 1.258 121.167 119.914 -0.009 0.000 2.370 95 V HA 0.548 4.668 4.120 -0.000 0.000 0.283 95 V C 0.835 176.910 176.094 -0.030 0.000 1.023 95 V CA -0.882 61.416 62.300 -0.004 0.000 0.857 95 V CB 1.574 33.414 31.823 0.028 0.000 0.985 95 V HN 0.454 nan 8.190 nan 0.000 0.443 96 R N 4.756 125.226 120.500 -0.050 0.000 2.390 96 R HA 0.419 4.759 4.340 -0.000 0.000 0.291 96 R C -0.857 175.358 176.300 -0.143 0.000 1.070 96 R CA -0.596 55.450 56.100 -0.089 0.000 1.014 96 R CB 0.661 30.909 30.300 -0.087 0.000 1.007 96 R HN 0.547 nan 8.270 nan 0.000 0.466 97 I N 7.781 128.224 120.570 -0.211 0.000 2.307 97 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 97 I C -1.746 174.099 176.117 -0.452 0.000 1.021 97 I CA -2.762 58.294 61.300 -0.407 0.000 1.224 97 I CB 1.134 38.853 38.000 -0.468 0.000 1.376 97 I HN 0.569 nan 8.210 nan 0.000 0.470 98 P HA -0.014 nan 4.420 nan 0.000 0.221 98 P C 0.251 177.453 177.300 -0.163 0.000 1.155 98 P CA 0.677 63.564 63.100 -0.356 0.000 0.812 98 P CB 0.069 31.298 31.700 -0.786 0.000 0.801 99 F N 0.311 120.209 119.950 -0.086 0.000 2.410 99 F HA 0.571 5.098 4.527 -0.000 0.000 0.334 99 F C -2.415 173.169 175.800 -0.360 0.000 1.134 99 F CA -3.642 54.270 58.000 -0.147 0.000 1.227 99 F CB -1.078 37.862 39.000 -0.101 0.000 1.194 99 F HN -0.202 nan 8.300 nan 0.000 0.571 100 P HA 0.374 nan 4.420 nan 0.000 0.276 100 P C -0.851 176.388 177.300 -0.102 0.000 1.244 100 P CA -0.195 62.577 63.100 -0.546 0.000 0.801 100 P CB 1.653 32.995 31.700 -0.597 0.000 1.006 101 I N 1.543 122.120 120.570 0.012 0.000 2.466 101 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 101 I C 0.503 176.734 176.117 0.190 0.000 1.026 101 I CA -1.098 60.284 61.300 0.137 0.000 1.078 101 I CB 1.550 39.710 38.000 0.266 0.000 1.249 101 I HN 0.139 nan 8.210 nan 0.000 0.429 102 I N 5.058 125.691 120.570 0.104 0.000 2.598 102 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 102 I C 0.835 177.025 176.117 0.121 0.000 1.140 102 I CA 0.135 61.469 61.300 0.057 0.000 1.420 102 I CB 0.774 38.779 38.000 0.009 0.000 1.387 102 I HN 0.686 nan 8.210 nan 0.000 0.553 103 A N 4.888 127.652 122.820 -0.094 0.000 2.302 103 A HA 0.276 4.596 4.320 -0.000 0.000 0.295 103 A C -0.103 177.425 177.584 -0.093 0.000 1.235 103 A CA -0.236 51.637 52.037 -0.274 0.000 0.876 103 A CB 0.098 18.840 19.000 -0.431 0.000 1.133 103 A HN 0.724 nan 8.150 nan 0.000 0.533 104 D N 3.369 123.762 120.400 -0.012 0.000 2.886 104 D HA 0.287 4.927 4.640 -0.000 0.000 0.355 104 D C -2.496 173.816 176.300 0.019 0.000 1.274 104 D CA -1.532 52.477 54.000 0.015 0.000 0.836 104 D CB 0.794 41.625 40.800 0.051 0.000 1.109 104 D HN 0.313 nan 8.370 nan 0.000 0.488 105 P HA 0.091 nan 4.420 nan 0.000 0.272 105 P C 0.158 177.463 177.300 0.008 0.000 1.223 105 P CA 0.256 63.362 63.100 0.010 0.000 0.784 105 P CB 1.348 33.052 31.700 0.008 0.000 0.923 106 Q N 0.700 120.507 119.800 0.011 0.000 2.907 106 Q HA -0.223 4.117 4.340 -0.000 0.000 0.164 106 Q C 1.086 177.094 176.000 0.012 0.000 1.087 106 Q CA 1.426 57.235 55.803 0.009 0.000 1.124 106 Q CB -2.255 26.486 28.738 0.005 0.000 0.996 106 Q HN 0.892 nan 8.270 nan 0.000 1.040 107 G N -0.867 107.943 108.800 0.017 0.000 2.143 107 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.249 107 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.249 107 G C 0.439 175.350 174.900 0.018 0.000 0.981 107 G CA 1.134 46.248 45.100 0.024 0.000 0.665 107 G HN 0.349 nan 8.290 nan 0.000 0.528 108 T N 0.339 114.898 114.554 0.008 0.000 2.624 108 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 108 T C 2.563 177.261 174.700 -0.004 0.000 1.041 108 T CA 2.184 64.284 62.100 -0.001 0.000 1.159 108 T CB -0.313 68.551 68.868 -0.007 0.000 0.863 108 T HN 0.498 nan 8.240 nan 0.000 0.434 109 V N 1.595 121.509 119.914 -0.001 0.000 2.427 109 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 109 V C 2.872 178.966 176.094 0.001 0.000 1.051 109 V CA 1.401 63.697 62.300 -0.007 0.000 1.048 109 V CB -1.321 30.505 31.823 0.005 0.000 0.666 109 V HN 0.540 nan 8.190 nan 0.000 0.456 110 A N 0.177 123.014 122.820 0.028 0.000 1.898 110 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 110 A C 2.427 180.041 177.584 0.051 0.000 1.181 110 A CA 1.918 53.988 52.037 0.056 0.000 0.620 110 A CB -0.507 18.535 19.000 0.070 0.000 0.819 110 A HN 0.447 nan 8.150 nan 0.000 0.442 111 R N -0.988 119.530 120.500 0.030 0.000 2.092 111 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 111 R C 2.400 178.705 176.300 0.009 0.000 1.119 111 R CA 1.540 57.655 56.100 0.025 0.000 0.970 111 R CB -0.159 30.151 30.300 0.015 0.000 0.864 111 R HN 0.423 nan 8.270 nan 0.000 0.440 112 R N 0.566 121.057 120.500 -0.016 0.000 2.081 112 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 112 R C 1.793 178.052 176.300 -0.067 0.000 1.131 112 R CA 1.466 57.537 56.100 -0.049 0.000 0.960 112 R CB -0.432 29.822 30.300 -0.076 0.000 0.856 112 R HN 0.261 nan 8.270 nan 0.000 0.436 113 L N -0.604 120.585 121.223 -0.058 0.000 2.552 113 L HA 0.208 4.548 4.340 -0.000 0.000 0.227 113 L C 0.958 177.908 176.870 0.134 0.000 1.146 113 L CA 0.571 55.390 54.840 -0.035 0.000 0.858 113 L CB -0.133 41.868 42.059 -0.096 0.000 0.969 113 L HN 0.617 nan 8.230 nan 0.000 0.451 114 G N 0.346 109.204 108.800 0.098 0.000 2.198 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 114 G C 0.538 175.536 174.900 0.163 0.000 1.042 114 G CA 0.150 45.318 45.100 0.114 0.000 0.791 114 G HN 0.340 nan 8.290 nan 0.000 0.502 115 L N -1.339 119.991 121.223 0.179 0.000 2.591 115 L HA 0.456 4.796 4.340 -0.000 0.000 0.228 115 L C 1.447 178.398 176.870 0.135 0.000 1.133 115 L CA 0.375 55.338 54.840 0.204 0.000 0.880 115 L CB 0.018 42.211 42.059 0.222 0.000 1.033 115 L HN 0.330 nan 8.230 nan 0.000 0.450 122 T N -1.595 112.938 114.554 -0.036 0.000 10.235 122 T HA -0.447 3.903 4.350 -0.000 0.000 0.395 122 T C 1.034 175.716 174.700 -0.030 0.000 1.613 122 T CA 3.111 65.180 62.100 -0.051 0.000 2.565 122 T CB -2.386 66.424 68.868 -0.096 0.000 2.818 122 T HN 1.034 nan 8.240 nan 0.000 1.101 123 H N 1.852 120.957 119.070 0.058 0.000 2.457 123 H HA 0.038 4.594 4.556 -0.000 0.000 0.297 123 H C 2.713 178.091 175.328 0.083 0.000 1.092 123 H CA 2.116 58.203 56.048 0.065 0.000 1.309 123 H CB -0.179 29.613 29.762 0.051 0.000 1.382 123 H HN 0.899 nan 8.280 nan 0.000 0.535 124 T N -1.843 112.824 114.554 0.189 0.000 3.113 124 T HA 0.030 4.380 4.350 -0.000 0.000 0.256 124 T C 0.960 175.764 174.700 0.173 0.000 1.131 124 T CA 0.079 62.277 62.100 0.163 0.000 1.074 124 T CB -0.341 68.603 68.868 0.126 0.000 0.944 124 T HN -0.018 nan 8.240 nan 0.000 0.516 125 V N 2.819 122.823 119.914 0.149 0.000 2.054 125 V HA 0.319 4.439 4.120 -0.000 0.000 0.243 125 V C 0.357 176.540 176.094 0.149 0.000 1.480 125 V CA 0.060 62.450 62.300 0.149 0.000 1.440 125 V CB -1.520 30.375 31.823 0.120 0.000 1.489 125 V HN 0.402 nan 8.190 nan 0.000 0.502 126 R N 2.192 122.793 120.500 0.169 0.000 2.512 126 R HA 0.643 4.983 4.340 -0.000 0.000 0.291 126 R C -0.189 176.156 176.300 0.075 0.000 1.097 126 R CA -0.434 55.737 56.100 0.118 0.000 0.940 126 R CB 2.363 32.754 30.300 0.152 0.000 1.198 126 R HN 0.622 nan 8.270 nan 0.000 0.429 127 G N 1.227 109.993 108.800 -0.057 0.000 2.716 127 G HA2 0.339 4.299 3.960 -0.000 0.000 0.299 127 G HA3 0.339 4.299 3.960 -0.000 0.000 0.299 127 G C -1.649 173.123 174.900 -0.213 0.000 1.450 127 G CA -0.416 44.454 45.100 -0.385 0.000 0.968 127 G HN 0.226 nan 8.290 nan 0.000 0.566 128 V N 1.871 121.582 119.914 -0.338 0.000 2.370 128 V HA 0.562 4.682 4.120 -0.000 0.000 0.283 128 V C -0.832 175.101 176.094 -0.269 0.000 1.023 128 V CA -0.539 61.689 62.300 -0.121 0.000 0.857 128 V CB 0.982 32.792 31.823 -0.022 0.000 0.985 128 V HN 0.544 nan 8.190 nan 0.000 0.443 129 F N 5.334 125.252 119.950 -0.054 0.000 2.388 129 F HA 0.562 5.089 4.527 -0.000 0.000 0.358 129 F C 0.275 175.990 175.800 -0.142 0.000 1.122 129 F CA -0.502 57.466 58.000 -0.053 0.000 1.056 129 F CB 1.234 40.261 39.000 0.045 0.000 1.155 129 F HN 0.266 nan 8.300 nan 0.000 0.461 130 I N 4.965 125.539 120.570 0.006 0.000 2.307 130 I HA 0.356 4.525 4.170 -0.000 0.000 0.289 130 I C -0.819 175.204 176.117 -0.158 0.000 1.021 130 I CA -0.594 60.684 61.300 -0.036 0.000 1.224 130 I CB 0.825 38.875 38.000 0.083 0.000 1.376 130 I HN 0.192 nan 8.210 nan 0.000 0.470 131 V N 5.383 125.021 119.914 -0.459 0.000 2.540 131 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 131 V C -0.254 175.375 176.094 -0.774 0.000 1.035 131 V CA -0.853 61.041 62.300 -0.678 0.000 0.873 131 V CB 1.848 32.936 31.823 -1.225 0.000 0.992 131 V HN 0.751 nan 8.190 nan 0.000 0.428 132 D N 4.085 123.901 120.400 -0.973 0.000 2.447 132 D HA 0.391 5.031 4.640 -0.000 0.000 0.265 132 D C 1.180 176.929 176.300 -0.919 0.000 1.250 132 D CA -0.016 52.944 54.000 -1.732 0.000 1.046 132 D CB 1.078 40.864 40.800 -1.690 0.000 1.095 132 D HN 0.497 nan 8.370 nan 0.000 0.555 133 A N -0.570 121.754 122.820 -0.828 0.000 2.121 133 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 133 A C 1.994 179.505 177.584 -0.121 0.000 1.154 133 A CA 0.800 52.705 52.037 -0.220 0.000 0.679 133 A CB -0.547 18.457 19.000 0.006 0.000 0.795 133 A HN 0.516 nan 8.150 nan 0.000 0.458 134 R N -1.394 118.995 120.500 -0.184 0.000 2.299 134 R HA 0.190 4.530 4.340 -0.000 0.000 0.197 134 R C 1.165 177.427 176.300 -0.063 0.000 0.971 134 R CA 0.522 56.566 56.100 -0.093 0.000 1.030 134 R CB -0.022 30.223 30.300 -0.092 0.000 0.932 134 R HN 0.642 nan 8.270 nan 0.000 0.477 135 G N 0.847 109.589 108.800 -0.098 0.000 2.132 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.228 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.228 135 G C -0.083 174.810 174.900 -0.013 0.000 1.000 135 G CA -0.136 44.963 45.100 -0.000 0.000 0.693 135 G HN 0.123 nan 8.290 nan 0.000 0.515 136 V N 1.545 121.384 119.914 -0.125 0.000 2.394 136 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 136 V C 1.112 177.132 176.094 -0.123 0.000 1.031 136 V CA -0.849 61.400 62.300 -0.085 0.000 0.881 136 V CB 1.599 33.363 31.823 -0.099 0.000 0.982 136 V HN 0.324 nan 8.190 nan 0.000 0.451 137 I N 6.136 126.707 120.570 0.002 0.000 2.598 137 I HA 0.183 4.352 4.170 -0.000 0.000 0.284 137 I C 1.273 177.386 176.117 -0.006 0.000 1.140 137 I CA 0.191 61.514 61.300 0.039 0.000 1.420 137 I CB 0.387 38.512 38.000 0.209 0.000 1.387 137 I HN 0.614 nan 8.210 nan 0.000 0.553 138 R N 3.256 123.737 120.500 -0.031 0.000 2.369 138 R HA 0.289 4.629 4.340 -0.000 0.000 0.210 138 R C -0.218 176.097 176.300 0.025 0.000 0.881 138 R CA 0.311 56.406 56.100 -0.008 0.000 1.031 138 R CB 0.806 31.100 30.300 -0.011 0.000 1.184 138 R HN 0.552 nan 8.270 nan 0.000 0.581 139 T N 0.923 115.488 114.554 0.019 0.000 2.982 139 T HA 0.547 4.897 4.350 -0.000 0.000 0.321 139 T C -0.908 173.755 174.700 -0.061 0.000 1.229 139 T CA -0.491 61.612 62.100 0.005 0.000 1.044 139 T CB 2.551 71.440 68.868 0.034 0.000 1.184 139 T HN -0.129 nan 8.240 nan 0.000 0.477 140 M N 3.000 122.545 119.600 -0.091 0.000 2.327 140 M HA 0.604 5.084 4.480 -0.000 0.000 0.298 140 M C -1.576 174.634 176.300 -0.149 0.000 1.065 140 M CA -0.605 54.546 55.300 -0.249 0.000 0.916 140 M CB 2.164 34.611 32.600 -0.255 0.000 1.630 140 M HN 0.314 nan 8.290 nan 0.000 0.442 141 L N 2.738 123.794 121.223 -0.278 0.000 2.386 141 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 141 L C -1.604 175.129 176.870 -0.229 0.000 0.993 141 L CA -0.662 54.136 54.840 -0.071 0.000 0.819 141 L CB 1.859 43.984 42.059 0.110 0.000 1.294 141 L HN 0.630 nan 8.230 nan 0.000 0.414 142 Y N 1.851 122.185 120.300 0.056 0.000 2.787 142 Y HA 0.394 4.944 4.550 -0.000 0.000 0.352 142 Y C -0.737 175.193 175.900 0.050 0.000 1.027 142 Y CA -0.626 57.508 58.100 0.057 0.000 1.219 142 Y CB 0.594 39.047 38.460 -0.011 0.000 1.110 142 Y HN 0.318 nan 8.280 nan 0.000 0.614 143 Y N 3.849 124.203 120.300 0.090 0.000 2.309 143 Y HA 0.332 4.882 4.550 -0.000 0.000 0.327 143 Y C -1.831 174.128 175.900 0.099 0.000 1.172 143 Y CA -2.676 55.472 58.100 0.081 0.000 1.280 143 Y CB 0.454 38.947 38.460 0.055 0.000 1.234 143 Y HN 0.322 nan 8.280 nan 0.000 0.512 144 P HA 0.066 nan 4.420 nan 0.000 0.276 144 P C 0.655 178.061 177.300 0.176 0.000 1.261 144 P CA -0.365 62.832 63.100 0.161 0.000 0.800 144 P CB 0.904 32.663 31.700 0.100 0.000 1.066 145 M N 0.749 120.443 119.600 0.157 0.000 2.149 145 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 145 M C 1.730 178.116 176.300 0.143 0.000 1.064 145 M CA 1.838 57.238 55.300 0.165 0.000 1.102 145 M CB -0.356 32.354 32.600 0.182 0.000 1.369 145 M HN 0.368 nan 8.290 nan 0.000 0.408 146 E N 0.119 120.386 120.200 0.113 0.000 2.482 146 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 146 E C 0.230 176.895 176.600 0.109 0.000 1.047 146 E CA 0.424 56.880 56.400 0.093 0.000 0.869 146 E CB -0.260 29.476 29.700 0.060 0.000 0.836 146 E HN 0.524 nan 8.360 nan 0.000 0.520 147 L N 1.660 122.971 121.223 0.147 0.000 2.319 147 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 147 L C 0.020 177.001 176.870 0.186 0.000 1.005 147 L CA -0.742 54.207 54.840 0.181 0.000 0.828 147 L CB 1.620 43.820 42.059 0.235 0.000 1.227 147 L HN 0.026 nan 8.230 nan 0.000 0.415 148 G N 4.435 113.307 108.800 0.120 0.000 2.378 148 G HA2 0.242 4.202 3.960 -0.000 0.000 0.255 148 G HA3 0.242 4.202 3.960 -0.000 0.000 0.255 148 G C -0.034 174.818 174.900 -0.081 0.000 1.270 148 G CA -0.433 44.696 45.100 0.047 0.000 0.876 148 G HN 0.635 nan 8.290 nan 0.000 0.521 149 R N 0.491 120.818 120.500 -0.289 0.000 2.694 149 R HA 0.129 4.468 4.340 -0.000 0.000 0.268 149 R C -0.280 175.781 176.300 -0.398 0.000 1.061 149 R CA -0.562 55.125 56.100 -0.689 0.000 1.133 149 R CB 0.798 30.691 30.300 -0.679 0.000 1.020 149 R HN 0.381 nan 8.270 nan 0.000 0.475 150 L N 3.694 124.701 121.223 -0.360 0.000 2.270 150 L HA 0.099 4.439 4.340 -0.000 0.000 0.286 150 L C 0.652 177.365 176.870 -0.262 0.000 1.059 150 L CA 0.088 54.807 54.840 -0.202 0.000 0.839 150 L CB 1.372 43.394 42.059 -0.063 0.000 1.221 150 L HN 0.515 nan 8.230 nan 0.000 0.431 151 V N 3.093 122.793 119.914 -0.356 0.000 2.626 151 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 151 V C 1.615 177.528 176.094 -0.301 0.000 1.067 151 V CA 1.406 63.424 62.300 -0.469 0.000 1.081 151 V CB -0.640 30.719 31.823 -0.773 0.000 0.686 151 V HN 0.745 nan 8.190 nan 0.000 0.468 152 D N -0.124 120.136 120.400 -0.234 0.000 2.263 152 D HA -0.157 4.482 4.640 -0.000 0.000 0.208 152 D C 2.194 178.396 176.300 -0.164 0.000 0.971 152 D CA 0.847 54.724 54.000 -0.205 0.000 0.867 152 D CB 0.034 40.782 40.800 -0.087 0.000 0.929 152 D HN 0.371 nan 8.370 nan 0.000 0.492 153 E N 0.729 120.864 120.200 -0.109 0.000 2.072 153 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 153 E C 2.363 178.928 176.600 -0.058 0.000 0.982 153 E CA 0.178 56.552 56.400 -0.044 0.000 0.803 153 E CB -0.111 29.591 29.700 0.004 0.000 0.755 153 E HN 0.364 nan 8.360 nan 0.000 0.453 154 I N 0.577 121.101 120.570 -0.077 0.000 2.286 154 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 154 I C 2.464 178.529 176.117 -0.085 0.000 1.115 154 I CA 0.689 61.985 61.300 -0.008 0.000 1.392 154 I CB -0.219 37.839 38.000 0.096 0.000 1.065 154 I HN 0.069 nan 8.210 nan 0.000 0.418 155 L N 0.183 121.195 121.223 -0.352 0.000 2.046 155 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 155 L C 2.801 179.404 176.870 -0.446 0.000 1.077 155 L CA 1.279 55.679 54.840 -0.734 0.000 0.747 155 L CB -0.457 40.714 42.059 -1.480 0.000 0.896 155 L HN 0.194 nan 8.230 nan 0.000 0.432 156 R N 0.353 120.739 120.500 -0.189 0.000 2.092 156 R HA -0.137 4.202 4.340 -0.000 0.000 0.231 156 R C 2.277 178.613 176.300 0.061 0.000 1.119 156 R CA 1.215 57.383 56.100 0.113 0.000 0.970 156 R CB -0.183 30.223 30.300 0.178 0.000 0.864 156 R HN 0.311 nan 8.270 nan 0.000 0.440 157 I N 0.615 121.187 120.570 0.003 0.000 2.127 157 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 157 I C 2.334 178.428 176.117 -0.038 0.000 1.075 157 I CA 1.535 62.839 61.300 0.006 0.000 1.334 157 I CB -0.245 37.772 38.000 0.029 0.000 1.040 157 I HN 0.116 nan 8.210 nan 0.000 0.405 158 V N -1.326 118.532 119.914 -0.094 0.000 2.667 158 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 158 V C 2.397 178.295 176.094 -0.326 0.000 1.065 158 V CA 1.557 63.702 62.300 -0.259 0.000 1.083 158 V CB -0.739 30.910 31.823 -0.290 0.000 0.692 158 V HN 0.277 nan 8.190 nan 0.000 0.468 159 K N 1.806 122.111 120.400 -0.158 0.000 1.984 159 K HA 0.111 4.431 4.320 -0.000 0.000 0.209 159 K C 2.222 178.754 176.600 -0.114 0.000 1.046 159 K CA 1.929 58.174 56.287 -0.070 0.000 0.934 159 K CB -0.978 31.620 32.500 0.164 0.000 0.717 159 K HN 0.470 nan 8.250 nan 0.000 0.438 160 A N 0.404 123.154 122.820 -0.117 0.000 1.933 160 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 160 A C 2.069 179.504 177.584 -0.248 0.000 1.175 160 A CA 1.448 53.291 52.037 -0.322 0.000 0.628 160 A CB -0.655 18.160 19.000 -0.309 0.000 0.814 160 A HN 0.327 nan 8.150 nan 0.000 0.444 161 L N -0.356 120.782 121.223 -0.143 0.000 2.093 161 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 161 L C 2.278 179.136 176.870 -0.019 0.000 1.085 161 L CA 1.860 56.678 54.840 -0.038 0.000 0.755 161 L CB -0.526 41.589 42.059 0.092 0.000 0.904 161 L HN 0.334 nan 8.230 nan 0.000 0.435 162 K N -1.051 119.254 120.400 -0.159 0.000 2.057 162 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 162 K C 2.052 178.608 176.600 -0.073 0.000 1.050 162 K CA 1.064 57.276 56.287 -0.126 0.000 0.935 162 K CB -0.166 32.159 32.500 -0.293 0.000 0.715 162 K HN 0.271 nan 8.250 nan 0.000 0.439 163 L N -0.031 121.117 121.223 -0.124 0.000 2.093 163 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 163 L C 2.476 179.275 176.870 -0.119 0.000 1.085 163 L CA 1.265 56.033 54.840 -0.120 0.000 0.755 163 L CB -0.696 41.253 42.059 -0.184 0.000 0.904 163 L HN 0.352 nan 8.230 nan 0.000 0.435 164 G N -0.460 108.253 108.800 -0.145 0.000 2.422 164 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 164 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 164 G C 1.089 175.965 174.900 -0.039 0.000 1.146 164 G CA 0.773 45.806 45.100 -0.111 0.000 0.769 164 G HN 0.281 nan 8.290 nan 0.000 0.547 165 D N 0.789 121.192 120.400 0.004 0.000 2.084 165 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 165 D C 3.050 179.370 176.300 0.032 0.000 0.985 165 D CA 1.717 55.744 54.000 0.045 0.000 0.826 165 D CB -0.374 40.497 40.800 0.117 0.000 0.978 165 D HN 0.432 nan 8.370 nan 0.000 0.456 166 S N -0.274 115.441 115.700 0.025 0.000 2.387 166 S HA -0.062 4.407 4.470 -0.000 0.000 0.226 166 S C 1.712 176.321 174.600 0.015 0.000 1.026 166 S CA 0.498 58.712 58.200 0.024 0.000 0.972 166 S CB -0.241 62.971 63.200 0.021 0.000 0.814 166 S HN 0.075 nan 8.310 nan 0.000 0.477 167 L N 0.990 122.213 121.223 0.000 0.000 2.592 167 L HA 0.380 4.720 4.340 -0.000 0.000 0.227 167 L C 0.374 177.245 176.870 0.001 0.000 1.127 167 L CA 0.201 55.043 54.840 0.003 0.000 0.884 167 L CB -0.829 41.227 42.059 -0.005 0.000 1.065 167 L HN 0.202 nan 8.230 nan 0.000 0.457 168 K N 0.938 121.336 120.400 -0.003 0.000 3.451 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.273 168 K C -0.396 176.188 176.600 -0.027 0.000 0.944 168 K CA 0.407 56.691 56.287 -0.005 0.000 0.734 168 K CB -0.968 31.538 32.500 0.011 0.000 1.437 168 K HN 0.144 nan 8.250 nan 0.000 0.454 169 R N -0.283 120.186 120.500 -0.052 0.000 2.744 169 R HA 0.589 4.929 4.340 -0.000 0.000 0.279 169 R C -0.389 175.848 176.300 -0.106 0.000 0.977 169 R CA -0.573 55.478 56.100 -0.081 0.000 0.906 169 R CB 1.873 32.120 30.300 -0.089 0.000 1.197 169 R HN 0.281 nan 8.270 nan 0.000 0.463 170 A N 1.709 124.461 122.820 -0.113 0.000 2.322 170 A HA 0.547 4.867 4.320 -0.000 0.000 0.269 170 A C -0.241 177.236 177.584 -0.178 0.000 1.094 170 A CA -0.462 51.499 52.037 -0.126 0.000 0.807 170 A CB 0.746 19.680 19.000 -0.110 0.000 1.047 170 A HN 0.341 nan 8.150 nan 0.000 0.487 171 V N 4.101 123.896 119.914 -0.198 0.000 2.384 171 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 171 V C -1.854 174.155 176.094 -0.143 0.000 1.020 171 V CA -1.216 60.915 62.300 -0.281 0.000 0.850 171 V CB 1.112 32.702 31.823 -0.390 0.000 0.987 171 V HN 0.940 nan 8.190 nan 0.000 0.436 172 P HA 0.311 nan 4.420 nan 0.000 0.273 172 P C -0.317 177.027 177.300 0.073 0.000 1.250 172 P CA -0.273 62.827 63.100 0.001 0.000 0.793 172 P CB 0.795 32.514 31.700 0.032 0.000 1.011 173 A N 0.992 123.847 122.820 0.057 0.000 2.462 173 A HA 0.202 4.522 4.320 -0.000 0.000 0.243 173 A C 0.588 178.227 177.584 0.092 0.000 1.076 173 A CA 0.174 52.252 52.037 0.067 0.000 0.773 173 A CB -0.722 18.304 19.000 0.044 0.000 1.010 173 A HN 0.690 nan 8.150 nan 0.000 0.493 174 D N -1.228 119.229 120.400 0.095 0.000 3.077 174 D HA -0.183 4.457 4.640 -0.000 0.000 0.217 174 D C -0.214 176.144 176.300 0.096 0.000 1.162 174 D CA 1.652 55.697 54.000 0.075 0.000 0.943 174 D CB -2.023 38.794 40.800 0.027 0.000 1.122 174 D HN 0.776 nan 8.370 nan 0.000 0.413 175 W N 2.588 123.873 121.300 -0.026 0.000 2.314 175 W HA 0.209 4.868 4.660 -0.000 0.000 0.339 175 W C -1.519 174.987 176.519 -0.021 0.000 1.293 175 W CA -0.744 56.584 57.345 -0.029 0.000 1.288 175 W CB 0.639 30.081 29.460 -0.030 0.000 1.186 175 W HN -0.099 nan 8.180 nan 0.000 0.566 176 P HA 0.085 nan 4.420 nan 0.000 0.249 176 P C -0.556 176.401 177.300 -0.571 0.000 1.583 176 P CA 0.401 62.656 63.100 -1.409 0.000 0.988 176 P CB 0.244 30.917 31.700 -1.712 0.000 1.530 177 N N 0.361 118.886 118.700 -0.292 0.000 2.467 177 N HA 0.052 4.792 4.740 -0.000 0.000 0.278 177 N C -0.015 175.440 175.510 -0.091 0.000 1.306 177 N CA -0.161 52.788 53.050 -0.168 0.000 0.905 177 N CB -0.099 38.310 38.487 -0.131 0.000 1.236 177 N HN 0.246 nan 8.380 nan 0.000 0.509 178 N N 1.014 119.672 118.700 -0.071 0.000 2.458 178 N HA -0.034 4.706 4.740 -0.000 0.000 0.258 178 N C 0.457 175.935 175.510 -0.053 0.000 1.219 178 N CA 0.276 53.307 53.050 -0.032 0.000 0.902 178 N CB 1.089 39.573 38.487 -0.005 0.000 1.076 178 N HN 0.089 nan 8.380 nan 0.000 0.455 179 E N 2.650 122.825 120.200 -0.042 0.000 2.274 179 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 179 E C 1.179 177.740 176.600 -0.065 0.000 0.996 179 E CA 0.988 57.360 56.400 -0.047 0.000 0.840 179 E CB 0.237 29.916 29.700 -0.035 0.000 0.772 179 E HN 0.645 nan 8.360 nan 0.000 0.491 180 I N -0.059 120.459 120.570 -0.087 0.000 2.499 180 I HA -0.011 4.159 4.170 -0.000 0.000 0.243 180 I C 2.022 178.009 176.117 -0.216 0.000 1.085 180 I CA 0.668 61.883 61.300 -0.142 0.000 1.422 180 I CB 0.048 37.959 38.000 -0.148 0.000 1.165 180 I HN 0.074 nan 8.210 nan 0.000 0.440 181 I N -1.892 118.513 120.570 -0.275 0.000 4.082 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.337 181 I C 1.234 177.266 176.117 -0.141 0.000 1.352 181 I CA 0.120 61.167 61.300 -0.421 0.000 1.097 181 I CB 0.175 37.543 38.000 -1.053 0.000 1.048 181 I HN 0.285 nan 8.210 nan 0.000 0.393 182 G N 3.804 112.549 108.800 -0.091 0.000 2.596 182 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.304 182 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.304 182 G C 0.673 175.513 174.900 -0.099 0.000 1.189 182 G CA 0.792 45.849 45.100 -0.072 0.000 0.986 182 G HN 0.775 nan 8.290 nan 0.000 0.548 183 E N 1.763 121.909 120.200 -0.090 0.000 2.476 183 E HA 0.401 4.751 4.350 -0.000 0.000 0.191 183 E C 1.276 178.020 176.600 0.240 0.000 1.064 183 E CA 0.338 56.645 56.400 -0.154 0.000 0.866 183 E CB -0.202 29.394 29.700 -0.173 0.000 0.952 183 E HN 0.900 nan 8.360 nan 0.000 0.492 184 G N 1.244 110.194 108.800 0.251 0.000 2.636 184 G HA2 0.360 4.320 3.960 -0.000 0.000 0.246 184 G HA3 0.360 4.320 3.960 -0.000 0.000 0.246 184 G C -0.560 174.557 174.900 0.362 0.000 1.216 184 G CA -0.463 44.855 45.100 0.363 0.000 0.854 184 G HN 0.163 nan 8.290 nan 0.000 0.572 185 L N 0.407 121.800 121.223 0.284 0.000 2.365 185 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 185 L C -0.146 176.768 176.870 0.074 0.000 1.000 185 L CA -0.783 54.106 54.840 0.082 0.000 0.819 185 L CB 2.270 44.327 42.059 -0.004 0.000 1.284 185 L HN 0.345 nan 8.230 nan 0.000 0.418 186 I N 2.684 123.224 120.570 -0.050 0.000 2.441 186 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 186 I C -0.028 176.013 176.117 -0.127 0.000 1.049 186 I CA -0.476 60.764 61.300 -0.101 0.000 1.381 186 I CB 1.454 39.315 38.000 -0.231 0.000 1.409 186 I HN 0.219 nan 8.210 nan 0.000 0.523 187 V N 8.606 128.411 119.914 -0.182 0.000 2.508 187 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 187 V C -1.991 174.019 176.094 -0.141 0.000 1.041 187 V CA -1.545 60.611 62.300 -0.239 0.000 1.016 187 V CB 0.191 31.685 31.823 -0.547 0.000 0.984 187 V HN 0.607 nan 8.190 nan 0.000 0.478 188 P HA 0.104 nan 4.420 nan 0.000 0.261 188 P C -2.447 174.867 177.300 0.023 0.000 1.173 188 P CA -0.556 62.528 63.100 -0.026 0.000 0.760 188 P CB -0.301 31.394 31.700 -0.008 0.000 0.783 189 P HA 0.122 nan 4.420 nan 0.000 0.266 189 P C -2.329 175.096 177.300 0.207 0.000 1.195 189 P CA -0.805 62.394 63.100 0.165 0.000 0.768 189 P CB -0.775 31.029 31.700 0.174 0.000 0.838 190 P HA 0.093 nan 4.420 nan 0.000 0.275 190 P C 0.632 178.090 177.300 0.264 0.000 1.227 190 P CA -0.014 63.242 63.100 0.261 0.000 0.781 190 P CB 0.343 32.217 31.700 0.289 0.000 0.906 191 T N -2.825 111.817 114.554 0.146 0.000 2.990 191 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 191 T C 0.719 175.449 174.700 0.050 0.000 1.041 191 T CA 0.205 62.372 62.100 0.113 0.000 1.010 191 T CB -0.437 68.478 68.868 0.079 0.000 1.003 191 T HN 0.523 nan 8.240 nan 0.000 0.499 192 T N -0.952 113.612 114.554 0.016 0.000 2.950 192 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 192 T C 0.675 175.312 174.700 -0.106 0.000 1.035 192 T CA -0.766 61.315 62.100 -0.033 0.000 1.028 192 T CB 2.502 71.361 68.868 -0.016 0.000 1.109 192 T HN 0.038 nan 8.240 nan 0.000 0.514 193 E N 0.232 120.354 120.200 -0.130 0.000 2.072 193 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 193 E C 1.389 177.902 176.600 -0.145 0.000 0.985 193 E CA 1.196 57.480 56.400 -0.193 0.000 0.801 193 E CB 0.052 29.661 29.700 -0.152 0.000 0.750 193 E HN 0.648 nan 8.360 nan 0.000 0.452 194 D N 0.373 120.724 120.400 -0.082 0.000 2.144 194 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 194 D C 1.858 178.138 176.300 -0.034 0.000 0.984 194 D CA 0.910 54.880 54.000 -0.051 0.000 0.834 194 D CB -0.173 40.610 40.800 -0.029 0.000 0.955 194 D HN 0.206 nan 8.370 nan 0.000 0.465 195 Q N 0.215 120.000 119.800 -0.024 0.000 2.167 195 Q HA -0.066 4.273 4.340 -0.000 0.000 0.202 195 Q C 1.979 177.998 176.000 0.032 0.000 0.970 195 Q CA 1.097 56.910 55.803 0.017 0.000 0.855 195 Q CB 0.075 28.836 28.738 0.038 0.000 0.911 195 Q HN 0.187 nan 8.270 nan 0.000 0.438 196 A N 0.560 123.350 122.820 -0.051 0.000 1.929 196 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 196 A C 2.021 179.586 177.584 -0.031 0.000 1.176 196 A CA 1.089 53.079 52.037 -0.079 0.000 0.628 196 A CB -0.344 18.318 19.000 -0.564 0.000 0.816 196 A HN 0.268 nan 8.150 nan 0.000 0.444 197 R N -0.668 119.794 120.500 -0.064 0.000 2.062 197 R HA -0.006 4.333 4.340 -0.000 0.000 0.229 197 R C 2.457 178.767 176.300 0.016 0.000 1.128 197 R CA 1.144 57.229 56.100 -0.026 0.000 0.960 197 R CB -0.347 29.927 30.300 -0.043 0.000 0.855 197 R HN 0.455 nan 8.270 nan 0.000 0.432 198 A N 0.998 123.828 122.820 0.018 0.000 1.908 198 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 198 A C 2.088 179.704 177.584 0.053 0.000 1.181 198 A CA 1.801 53.855 52.037 0.028 0.000 0.627 198 A CB -0.519 18.497 19.000 0.026 0.000 0.818 198 A HN 0.258 nan 8.150 nan 0.000 0.445 199 R N -1.020 119.536 120.500 0.094 0.000 2.091 199 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 199 R C 2.030 178.406 176.300 0.128 0.000 1.136 199 R CA 2.129 58.318 56.100 0.149 0.000 0.959 199 R CB -0.381 30.050 30.300 0.218 0.000 0.856 199 R HN 0.420 nan 8.270 nan 0.000 0.437 200 M N 0.140 119.810 119.600 0.117 0.000 2.200 200 M HA -0.040 4.439 4.480 -0.000 0.000 0.265 200 M C 1.599 177.929 176.300 0.050 0.000 1.066 200 M CA 1.556 56.914 55.300 0.097 0.000 1.127 200 M CB -0.555 32.112 32.600 0.111 0.000 1.379 200 M HN 0.234 nan 8.290 nan 0.000 0.420 201 E N -0.143 120.077 120.200 0.033 0.000 2.435 201 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 201 E C 1.928 178.525 176.600 -0.005 0.000 1.029 201 E CA 0.851 57.258 56.400 0.012 0.000 0.865 201 E CB 0.148 29.853 29.700 0.007 0.000 0.833 201 E HN 0.499 nan 8.360 nan 0.000 0.510 202 S N -0.665 115.029 115.700 -0.009 0.000 2.425 202 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 202 S C 1.893 176.449 174.600 -0.073 0.000 1.024 202 S CA 0.526 58.699 58.200 -0.046 0.000 0.951 202 S CB -0.072 63.090 63.200 -0.062 0.000 0.796 202 S HN 0.294 nan 8.310 nan 0.000 0.498 203 G N 2.038 110.804 108.800 -0.056 0.000 2.187 203 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 203 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 203 G C 0.745 175.567 174.900 -0.130 0.000 1.000 203 G CA 0.814 45.873 45.100 -0.067 0.000 0.718 203 G HN 0.846 nan 8.290 nan 0.000 0.519 204 Q N -1.608 118.052 119.800 -0.233 0.000 2.245 204 Q HA 0.198 4.537 4.340 -0.000 0.000 0.201 204 Q C 0.812 176.555 176.000 -0.429 0.000 0.955 204 Q CA 0.636 56.207 55.803 -0.387 0.000 0.870 204 Q CB 0.085 28.474 28.738 -0.582 0.000 0.945 204 Q HN 0.622 nan 8.270 nan 0.000 0.461 205 Y N 0.939 121.178 120.300 -0.102 0.000 2.457 205 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 205 Y C 0.057 175.795 175.900 -0.269 0.000 1.119 205 Y CA -1.619 56.374 58.100 -0.179 0.000 1.143 205 Y CB 1.203 39.583 38.460 -0.133 0.000 1.230 205 Y HN -0.162 nan 8.280 nan 0.000 0.469 206 R N 1.281 121.588 120.500 -0.321 0.000 2.537 206 R HA 0.304 4.644 4.340 -0.000 0.000 0.280 206 R C -0.360 175.603 176.300 -0.561 0.000 1.058 206 R CA 0.018 55.750 56.100 -0.613 0.000 1.057 206 R CB 0.755 30.332 30.300 -1.205 0.000 0.973 206 R HN 0.548 nan 8.270 nan 0.000 0.438 207 S N 1.552 117.113 115.700 -0.231 0.000 2.595 207 S HA 0.450 4.920 4.470 -0.000 0.000 0.281 207 S C -0.369 174.330 174.600 0.165 0.000 1.117 207 S CA -0.686 57.544 58.200 0.051 0.000 0.873 207 S CB 1.608 64.834 63.200 0.043 0.000 1.108 207 S HN 0.496 nan 8.310 nan 0.000 0.477 208 L N 2.047 123.357 121.223 0.144 0.000 2.730 208 L HA 0.623 4.962 4.340 -0.000 0.000 0.236 208 L C -0.123 176.588 176.870 -0.265 0.000 1.061 208 L CA 0.764 55.537 54.840 -0.111 0.000 0.898 208 L CB 0.544 42.330 42.059 -0.455 0.000 1.270 208 L HN 0.718 nan 8.230 nan 0.000 0.500 209 D N -3.108 117.087 120.400 -0.341 0.000 2.768 209 D HA 0.084 4.723 4.640 -0.000 0.000 0.327 209 D C 0.214 176.339 176.300 -0.292 0.000 1.302 209 D CA -0.215 53.526 54.000 -0.432 0.000 0.897 209 D CB 0.173 40.398 40.800 -0.958 0.000 1.420 209 D HN 0.021 nan 8.370 nan 0.000 0.494 210 W N 0.931 122.185 121.300 -0.077 0.000 2.421 210 W HA -0.001 4.658 4.660 -0.000 0.000 0.270 210 W C 1.009 177.607 176.519 0.131 0.000 1.233 210 W CA 0.436 57.820 57.345 0.064 0.000 1.226 210 W CB -0.714 28.828 29.460 0.136 0.000 1.121 210 W HN 0.504 nan 8.180 nan 0.000 0.579 211 W N -1.599 119.435 121.300 -0.443 0.000 3.220 211 W HA 0.339 4.998 4.660 -0.000 0.000 0.328 211 W C -0.529 175.927 176.519 -0.105 0.000 1.205 211 W CA -0.796 56.326 57.345 -0.371 0.000 1.773 211 W CB -1.398 27.547 29.460 -0.857 0.000 1.086 211 W HN -0.188 nan 8.180 nan 0.000 0.622 212 F N 2.579 122.180 119.950 -0.582 0.000 2.453 212 F HA 0.465 4.991 4.527 -0.000 0.000 0.358 212 F C -0.831 174.916 175.800 -0.088 0.000 1.129 212 F CA -0.375 57.382 58.000 -0.404 0.000 1.200 212 F CB 0.207 38.712 39.000 -0.825 0.000 1.431 212 F HN -0.285 nan 8.300 nan 0.000 0.503 213 C N 3.027 122.365 119.300 0.065 0.000 2.498 213 C HA 0.716 5.176 4.460 -0.000 0.000 0.316 213 C C -0.849 174.185 174.990 0.073 0.000 1.209 213 C CA -0.891 58.194 59.018 0.112 0.000 1.518 213 C CB 0.115 27.851 27.740 -0.008 0.000 2.147 213 C HN 0.940 nan 8.230 nan 0.000 0.483 214 W N 3.246 124.472 121.300 -0.124 0.000 3.042 214 W HA 0.808 5.467 4.660 -0.000 0.000 0.342 214 W C -1.338 175.183 176.519 0.003 0.000 1.240 214 W CA -0.531 56.739 57.345 -0.126 0.000 1.166 214 W CB 0.790 30.211 29.460 -0.065 0.000 1.469 214 W HN 0.632 nan 8.180 nan 0.000 0.579 215 D N -0.503 119.932 120.400 0.059 0.000 2.867 215 D HA 0.474 5.114 4.640 -0.000 0.000 0.308 215 D C -0.839 175.595 176.300 0.224 0.000 1.202 215 D CA -0.573 53.445 54.000 0.029 0.000 1.035 215 D CB 1.135 42.007 40.800 0.120 0.000 1.427 215 D HN 0.453 nan 8.370 nan 0.000 0.570 216 T N -2.323 112.328 114.554 0.160 0.000 3.401 216 T HA 0.463 4.813 4.350 -0.000 0.000 0.341 216 T C -2.142 172.637 174.700 0.132 0.000 1.674 216 T CA -0.943 61.267 62.100 0.184 0.000 1.600 216 T CB 0.807 69.777 68.868 0.170 0.000 0.974 216 T HN 0.222 nan 8.240 nan 0.000 0.672 217 P HA 0.399 nan 4.420 nan 0.000 0.261 217 P C 0.392 177.746 177.300 0.090 0.000 1.268 217 P CA -0.176 62.980 63.100 0.093 0.000 0.833 217 P CB 0.137 31.886 31.700 0.082 0.000 1.231 218 A N 0.973 123.867 122.820 0.125 0.000 2.363 218 A HA 0.483 4.802 4.320 -0.000 0.000 0.270 218 A C 0.734 178.383 177.584 0.107 0.000 1.121 218 A CA -0.237 51.879 52.037 0.133 0.000 0.800 218 A CB 0.073 19.216 19.000 0.239 0.000 1.052 218 A HN 0.262 nan 8.150 nan 0.000 0.493 219 S N 2.141 117.887 115.700 0.076 0.000 2.573 219 S HA 0.115 4.584 4.470 -0.000 0.000 0.277 219 S C 1.131 175.753 174.600 0.037 0.000 1.346 219 S CA 0.101 58.330 58.200 0.047 0.000 1.034 219 S CB 0.623 63.841 63.200 0.031 0.000 0.879 219 S HN 0.808 nan 8.310 nan 0.000 0.528 220 R N 0.772 121.281 120.500 0.015 0.000 2.105 220 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 220 R C 0.963 177.247 176.300 -0.026 0.000 1.135 220 R CA 1.983 58.079 56.100 -0.008 0.000 0.967 220 R CB -0.414 29.879 30.300 -0.012 0.000 0.861 220 R HN 0.768 nan 8.270 nan 0.000 0.442 221 D N 0.337 120.726 120.400 -0.019 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 1.337 177.612 176.300 -0.041 0.000 0.982 221 D CA 1.086 55.065 54.000 -0.035 0.000 0.828 221 D CB -0.292 40.493 40.800 -0.024 0.000 0.967 221 D HN 0.228 nan 8.370 nan 0.000 0.464 222 D N 0.038 120.436 120.400 -0.002 0.000 2.144 222 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 222 D C 2.236 178.560 176.300 0.039 0.000 0.978 222 D CA 0.438 54.458 54.000 0.033 0.000 0.833 222 D CB 0.083 40.935 40.800 0.087 0.000 0.961 222 D HN 0.093 nan 8.370 nan 0.000 0.470 223 V N 1.083 120.998 119.914 0.001 0.000 2.379 223 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 223 V C 2.255 178.222 176.094 -0.213 0.000 1.044 223 V CA 1.390 63.612 62.300 -0.130 0.000 1.036 223 V CB -0.426 31.317 31.823 -0.134 0.000 0.664 223 V HN 0.132 nan 8.190 nan 0.000 0.453 224 E N -0.139 119.965 120.200 -0.160 0.000 2.150 224 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 224 E C 2.243 178.698 176.600 -0.240 0.000 0.985 224 E CA 1.053 57.346 56.400 -0.178 0.000 0.814 224 E CB -0.034 29.590 29.700 -0.126 0.000 0.752 224 E HN 0.660 nan 8.360 nan 0.000 0.466 225 E N 0.405 120.451 120.200 -0.256 0.000 2.106 225 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 225 E C 1.955 178.090 176.600 -0.776 0.000 0.984 225 E CA 0.839 56.983 56.400 -0.426 0.000 0.806 225 E CB 0.027 29.550 29.700 -0.295 0.000 0.750 225 E HN 0.214 nan 8.360 nan 0.000 0.458 226 A N 1.079 123.622 122.820 -0.462 0.000 1.898 226 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 226 A C 2.104 179.504 177.584 -0.307 0.000 1.181 226 A CA 1.026 52.862 52.037 -0.334 0.000 0.620 226 A CB -0.311 18.645 19.000 -0.072 0.000 0.819 226 A HN 0.121 nan 8.150 nan 0.000 0.442 227 R N -1.050 119.267 120.500 -0.305 0.000 2.148 227 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 227 R C 2.377 178.560 176.300 -0.195 0.000 1.103 227 R CA 1.157 57.123 56.100 -0.224 0.000 0.983 227 R CB -0.210 29.962 30.300 -0.214 0.000 0.874 227 R HN 0.512 nan 8.270 nan 0.000 0.451 228 R N 0.006 120.336 120.500 -0.285 0.000 2.092 228 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 228 R C 1.688 177.915 176.300 -0.121 0.000 1.119 228 R CA 1.347 57.313 56.100 -0.223 0.000 0.970 228 R CB -0.088 30.051 30.300 -0.268 0.000 0.864 228 R HN 0.323 nan 8.270 nan 0.000 0.440 229 Y N 0.149 120.397 120.300 -0.087 0.000 2.181 229 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 229 Y C 2.189 178.042 175.900 -0.079 0.000 1.146 229 Y CA 0.582 58.624 58.100 -0.097 0.000 1.164 229 Y CB -0.126 38.267 38.460 -0.112 0.000 0.982 229 Y HN 0.040 nan 8.280 nan 0.000 0.515 230 L N -0.287 120.977 121.223 0.067 0.000 2.093 230 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 230 L C 2.541 179.406 176.870 -0.008 0.000 1.085 230 L CA 1.116 55.966 54.840 0.018 0.000 0.755 230 L CB -0.455 41.595 42.059 -0.014 0.000 0.904 230 L HN 0.156 nan 8.230 nan 0.000 0.435 231 R N -0.221 120.262 120.500 -0.028 0.000 2.081 231 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 231 R C 2.432 178.724 176.300 -0.013 0.000 1.131 231 R CA 1.428 57.510 56.100 -0.030 0.000 0.960 231 R CB -0.320 29.952 30.300 -0.047 0.000 0.856 231 R HN 0.270 nan 8.270 nan 0.000 0.436 232 R N 0.582 121.081 120.500 -0.002 0.000 2.096 232 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 232 R C 2.126 178.426 176.300 0.001 0.000 1.127 232 R CA 1.443 57.546 56.100 0.005 0.000 0.968 232 R CB -0.190 30.121 30.300 0.020 0.000 0.861 232 R HN 0.213 nan 8.270 nan 0.000 0.440 233 A N 0.398 123.219 122.820 0.001 0.000 1.933 233 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 233 A C 2.232 179.815 177.584 -0.003 0.000 1.175 233 A CA 1.661 53.694 52.037 -0.007 0.000 0.628 233 A CB -0.537 18.460 19.000 -0.006 0.000 0.814 233 A HN 0.532 nan 8.150 nan 0.000 0.444 234 A N -0.936 121.883 122.820 -0.002 0.000 1.975 234 A HA 0.128 4.447 4.320 -0.000 0.000 0.215 234 A C 0.968 178.552 177.584 -0.001 0.000 1.170 234 A CA 0.203 52.239 52.037 -0.002 0.000 0.656 234 A CB -0.103 18.892 19.000 -0.007 0.000 0.821 234 A HN 0.377 nan 8.150 nan 0.000 0.449 235 E N 0.894 121.093 120.200 -0.002 0.000 2.360 235 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 235 E C -0.218 176.385 176.600 0.006 0.000 1.022 235 E CA -0.203 56.197 56.400 -0.000 0.000 0.887 235 E CB 0.956 30.654 29.700 -0.003 0.000 0.990 235 E HN 0.297 nan 8.360 nan 0.000 0.426 236 K N 4.372 124.777 120.400 0.009 0.000 2.436 236 K HA 0.100 4.420 4.320 -0.000 0.000 0.282 236 K C -2.373 174.236 176.600 0.016 0.000 1.044 236 K CA -0.909 55.387 56.287 0.015 0.000 1.028 236 K CB -0.024 32.486 32.500 0.016 0.000 0.919 236 K HN 0.074 nan 8.250 nan 0.000 0.474 237 P HA 0.043 nan 4.420 nan 0.000 0.265 237 P C -1.317 175.996 177.300 0.020 0.000 1.193 237 P CA -0.111 63.003 63.100 0.023 0.000 0.765 237 P CB 1.023 32.744 31.700 0.034 0.000 0.823 238 A N 3.646 126.474 122.820 0.014 0.000 2.302 238 A HA 0.445 4.765 4.320 -0.000 0.000 0.295 238 A C -0.007 177.580 177.584 0.005 0.000 1.235 238 A CA -0.349 51.693 52.037 0.008 0.000 0.876 238 A CB -0.425 18.578 19.000 0.004 0.000 1.133 238 A HN 0.599 nan 8.150 nan 0.000 0.533 239 K N 1.215 121.615 120.400 -0.000 0.000 6.703 239 K HA -0.103 4.217 4.320 -0.000 0.000 0.800 239 K C -1.138 175.458 176.600 -0.006 0.000 2.378 239 K CA 0.166 56.444 56.287 -0.015 0.000 1.724 239 K CB -0.815 31.673 32.500 -0.019 0.000 2.267 239 K HN 0.727 nan 8.250 nan 0.000 0.261 240 L N 5.241 126.449 121.223 -0.024 0.000 2.379 240 L HA 0.285 4.624 4.340 -0.000 0.000 0.269 240 L C 1.707 178.564 176.870 -0.021 0.000 1.084 240 L CA -0.792 54.057 54.840 0.016 0.000 0.802 240 L CB 0.794 42.908 42.059 0.092 0.000 1.175 240 L HN 0.613 nan 8.230 nan 0.000 0.448 241 L N 1.028 122.288 121.223 0.062 0.000 2.395 241 L HA -0.158 4.181 4.340 -0.000 0.000 0.218 241 L C 1.940 178.859 176.870 0.081 0.000 1.130 241 L CA 0.733 55.609 54.840 0.059 0.000 0.826 241 L CB -0.280 41.833 42.059 0.089 0.000 0.941 241 L HN 0.713 nan 8.230 nan 0.000 0.451 242 Y N -0.587 119.741 120.300 0.047 0.000 2.395 242 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 242 Y C 2.012 177.935 175.900 0.038 0.000 1.123 242 Y CA 0.571 58.703 58.100 0.052 0.000 1.227 242 Y CB -0.372 38.127 38.460 0.065 0.000 1.012 242 Y HN 0.108 nan 8.280 nan 0.000 0.552 243 E N 0.971 120.758 120.200 -0.688 0.000 2.076 243 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 243 E C 2.069 178.536 176.600 -0.222 0.000 0.979 243 E CA 1.183 57.247 56.400 -0.559 0.000 0.807 243 E CB -0.065 29.282 29.700 -0.588 0.000 0.761 243 E HN 0.826 nan 8.360 nan 0.000 0.454 244 E N 1.007 121.113 120.200 -0.156 0.000 2.107 244 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 244 E C 0.770 177.336 176.600 -0.058 0.000 0.982 244 E CA 0.685 57.033 56.400 -0.087 0.000 0.809 244 E CB 0.130 29.792 29.700 -0.064 0.000 0.756 244 E HN 0.089 nan 8.360 nan 0.000 0.459 245 A N 0.000 122.794 122.820 -0.043 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 245 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486