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 2v2u_1_B DATA FIRST_RESID 1 DATA SEQUENCE GKITFFEDRS FQGRCYECSS DCPNLQTYFS RCNSVRVDSG CWMLYERPNY DATA SEQUENCE QGHQYFLRRG EYPDYQQWMG FSDSIRSCRL IPHAGSHRMR LYEKEDHKGV DATA SEQUENCE MMELSEDCSC IQDRFHLSEV RSLQVLEGCW VLYEMPNYRG RQYLLRPQEY DATA SEQUENCE RRFQDWGSVD AKAGSLRRVV DLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 1 G C 0.000 175.095 174.900 0.325 0.000 0.946 1 G CA 0.000 45.316 45.100 0.360 0.000 0.502 2 K N -0.474 120.064 120.400 0.230 0.000 4.672 2 K HA -0.142 4.159 4.320 -0.031 0.000 0.423 2 K C -1.056 175.462 176.600 -0.136 0.000 1.135 2 K CA 0.527 56.835 56.287 0.034 0.000 1.181 2 K CB -1.001 31.496 32.500 -0.004 0.000 1.617 2 K HN 0.712 nan 8.250 nan 0.000 0.416 3 I N 1.013 121.262 120.570 -0.535 0.000 2.730 3 I HA 0.416 4.567 4.170 -0.031 0.000 0.298 3 I C -0.734 174.824 176.117 -0.932 0.000 1.089 3 I CA -0.536 60.175 61.300 -0.982 0.000 1.041 3 I CB 2.367 39.216 38.000 -1.920 0.000 1.235 3 I HN 0.222 nan 8.210 nan 0.000 0.423 4 T N 6.595 120.603 114.554 -0.909 0.000 2.949 4 T HA 0.480 4.812 4.350 -0.031 0.000 0.300 4 T C -0.870 173.299 174.700 -0.885 0.000 0.988 4 T CA -0.224 61.395 62.100 -0.801 0.000 0.993 4 T CB 0.514 69.042 68.868 -0.568 0.000 0.984 4 T HN 0.203 nan 8.240 nan 0.000 0.442 5 F N 2.719 122.345 119.950 -0.541 0.000 2.394 5 F HA 0.697 5.206 4.527 -0.030 0.000 0.340 5 F C -0.061 175.315 175.800 -0.708 0.000 1.105 5 F CA -0.972 56.716 58.000 -0.521 0.000 1.124 5 F CB 0.723 39.348 39.000 -0.626 0.000 1.145 5 F HN 0.420 nan 8.300 nan 0.000 0.505 6 F N 0.597 120.515 119.950 -0.052 0.000 2.546 6 F HA 0.353 4.862 4.527 -0.031 0.000 0.320 6 F C 1.096 176.853 175.800 -0.072 0.000 1.076 6 F CA -0.860 57.124 58.000 -0.027 0.000 0.928 6 F CB 1.564 40.611 39.000 0.078 0.000 1.189 6 F HN 0.528 nan 8.300 nan 0.000 0.465 7 E N 0.192 120.469 120.200 0.129 0.000 2.285 7 E HA -0.037 4.295 4.350 -0.031 0.000 0.194 7 E C -0.464 176.214 176.600 0.129 0.000 0.997 7 E CA 0.756 57.219 56.400 0.105 0.000 0.845 7 E CB 0.180 29.959 29.700 0.132 0.000 0.782 7 E HN 0.514 nan 8.360 nan 0.000 0.491 8 D N -0.192 120.286 120.400 0.129 0.000 2.450 8 D HA 0.231 4.853 4.640 -0.031 0.000 0.238 8 D C 0.079 176.372 176.300 -0.012 0.000 1.020 8 D CA -0.668 53.367 54.000 0.059 0.000 1.010 8 D CB 1.063 41.886 40.800 0.038 0.000 1.342 8 D HN -0.202 nan 8.370 nan 0.000 0.530 9 R N 0.026 120.474 120.500 -0.087 0.000 2.758 9 R HA 0.015 4.336 4.340 -0.031 0.000 0.263 9 R C 0.222 176.318 176.300 -0.340 0.000 1.010 9 R CA 0.452 56.426 56.100 -0.210 0.000 1.114 9 R CB 0.032 30.220 30.300 -0.187 0.000 0.985 9 R HN 0.504 nan 8.270 nan 0.000 0.439 10 S N 1.696 117.030 115.700 -0.609 0.000 3.581 10 S HA -0.198 4.254 4.470 -0.031 0.000 0.354 10 S C -0.291 173.868 174.600 -0.736 0.000 1.059 10 S CA 1.065 58.772 58.200 -0.822 0.000 1.060 10 S CB -1.279 61.690 63.200 -0.385 0.000 0.908 10 S HN 0.618 nan 8.310 nan 0.000 0.475 11 F N -2.226 117.459 119.950 -0.442 0.000 3.043 11 F HA -0.226 4.282 4.527 -0.031 0.000 0.290 11 F C 0.601 176.021 175.800 -0.634 0.000 0.844 11 F CA 0.601 57.963 58.000 -1.064 0.000 1.184 11 F CB -1.993 36.353 39.000 -1.090 0.000 1.246 11 F HN 0.347 nan 8.300 nan 0.000 0.536 12 Q N 0.565 120.261 119.800 -0.174 0.000 2.204 12 Q HA 0.806 5.127 4.340 -0.031 0.000 0.254 12 Q C 0.920 177.005 176.000 0.140 0.000 0.981 12 Q CA 0.094 55.900 55.803 0.006 0.000 0.897 12 Q CB 1.835 30.561 28.738 -0.020 0.000 1.273 12 Q HN 0.686 nan 8.270 nan 0.000 0.464 13 G N 0.692 109.584 108.800 0.153 0.000 2.685 13 G HA2 -0.202 3.739 3.960 -0.031 0.000 0.387 13 G HA3 -0.202 3.739 3.960 -0.031 0.000 0.387 13 G C -1.021 174.005 174.900 0.211 0.000 1.324 13 G CA -0.869 44.332 45.100 0.167 0.000 0.878 13 G HN 0.534 nan 8.290 nan 0.000 0.527 14 R N -0.454 120.147 120.500 0.168 0.000 2.522 14 R HA 0.391 4.712 4.340 -0.031 0.000 0.284 14 R C 0.975 177.351 176.300 0.127 0.000 1.032 14 R CA 0.631 56.826 56.100 0.158 0.000 1.049 14 R CB -0.261 30.139 30.300 0.166 0.000 0.956 14 R HN 1.012 nan 8.270 nan 0.000 0.422 15 C N 1.262 120.601 119.300 0.064 0.000 2.595 15 C HA 0.748 5.190 4.460 -0.031 0.000 0.338 15 C C -0.899 174.113 174.990 0.038 0.000 1.219 15 C CA -1.270 57.645 59.018 -0.172 0.000 1.811 15 C CB 0.945 28.391 27.740 -0.490 0.000 2.313 15 C HN 0.831 nan 8.230 nan 0.000 0.499 16 Y N -0.003 120.195 120.300 -0.169 0.000 2.441 16 Y HA 0.514 5.045 4.550 -0.031 0.000 0.334 16 Y C -0.621 175.235 175.900 -0.073 0.000 1.061 16 Y CA -0.533 57.561 58.100 -0.010 0.000 1.032 16 Y CB 1.373 39.979 38.460 0.245 0.000 1.266 16 Y HN 0.857 nan 8.280 nan 0.000 0.441 17 E N 4.387 124.048 120.200 -0.899 0.000 2.204 17 E HA 0.477 4.809 4.350 -0.031 0.000 0.276 17 E C -1.295 174.750 176.600 -0.926 0.000 0.974 17 E CA -0.499 55.451 56.400 -0.750 0.000 0.815 17 E CB 2.169 31.598 29.700 -0.452 0.000 1.119 17 E HN 0.650 nan 8.360 nan 0.000 0.393 18 C N 1.401 120.391 119.300 -0.516 0.000 2.609 18 C HA 0.271 4.713 4.460 -0.031 0.000 0.313 18 C C 1.136 176.110 174.990 -0.026 0.000 1.175 18 C CA -0.317 58.558 59.018 -0.238 0.000 1.434 18 C CB 0.916 28.623 27.740 -0.056 0.000 2.005 18 C HN 0.833 nan 8.230 nan 0.000 0.471 19 S N 1.447 117.211 115.700 0.108 0.000 2.512 19 S HA 0.246 4.697 4.470 -0.031 0.000 0.216 19 S C 0.448 175.228 174.600 0.300 0.000 1.006 19 S CA 0.255 58.571 58.200 0.193 0.000 0.915 19 S CB -0.020 63.228 63.200 0.080 0.000 0.824 19 S HN 1.057 nan 8.310 nan 0.000 0.497 20 S N 0.496 116.418 115.700 0.370 0.000 2.873 20 S HA 0.452 4.903 4.470 -0.031 0.000 0.303 20 S C -2.172 172.656 174.600 0.381 0.000 1.222 20 S CA -0.936 57.420 58.200 0.260 0.000 0.923 20 S CB 0.078 63.366 63.200 0.147 0.000 1.286 20 S HN -0.044 nan 8.310 nan 0.000 0.571 21 D N 0.893 121.452 120.400 0.265 0.000 2.458 21 D HA 0.320 4.942 4.640 -0.031 0.000 0.243 21 D C -0.527 175.983 176.300 0.350 0.000 1.146 21 D CA 0.196 54.405 54.000 0.349 0.000 0.877 21 D CB 0.701 41.675 40.800 0.290 0.000 1.176 21 D HN 0.673 nan 8.370 nan 0.000 0.461 22 C N 5.108 124.641 119.300 0.389 0.000 2.316 22 C HA 0.388 4.829 4.460 -0.031 0.000 0.324 22 C C -1.782 173.282 174.990 0.124 0.000 1.226 22 C CA -1.938 57.236 59.018 0.260 0.000 1.450 22 C CB 0.769 28.675 27.740 0.276 0.000 2.123 22 C HN 0.453 nan 8.230 nan 0.000 0.454 23 P HA 0.071 nan 4.420 nan 0.000 0.236 23 P C -0.305 176.839 177.300 -0.259 0.000 1.177 23 P CA 1.033 63.905 63.100 -0.379 0.000 0.773 23 P CB 0.025 31.541 31.700 -0.307 0.000 0.878 24 N N -0.328 118.301 118.700 -0.117 0.000 2.653 24 N HA 0.177 4.899 4.740 -0.031 0.000 0.261 24 N C -0.050 175.394 175.510 -0.111 0.000 1.216 24 N CA -0.185 52.785 53.050 -0.133 0.000 0.784 24 N CB 0.077 38.476 38.487 -0.145 0.000 1.327 24 N HN -0.234 nan 8.380 nan 0.000 0.539 25 L N 1.785 122.905 121.223 -0.172 0.000 2.591 25 L HA 0.130 4.452 4.340 -0.031 0.000 0.228 25 L C 1.542 178.059 176.870 -0.587 0.000 1.133 25 L CA 0.432 55.111 54.840 -0.269 0.000 0.880 25 L CB 0.076 41.880 42.059 -0.424 0.000 1.033 25 L HN 0.550 nan 8.230 nan 0.000 0.450 26 Q N -0.710 118.803 119.800 -0.479 0.000 2.369 26 Q HA -0.082 4.239 4.340 -0.031 0.000 0.206 26 Q C 1.576 177.260 176.000 -0.527 0.000 0.963 26 Q CA 1.304 56.824 55.803 -0.471 0.000 0.894 26 Q CB -0.014 28.550 28.738 -0.289 0.000 0.965 26 Q HN 0.427 nan 8.270 nan 0.000 0.475 27 T N -0.509 113.593 114.554 -0.753 0.000 3.160 27 T HA -0.042 4.290 4.350 -0.031 0.000 0.257 27 T C 0.365 174.462 174.700 -1.005 0.000 1.147 27 T CA 0.786 62.351 62.100 -0.893 0.000 1.064 27 T CB -0.040 68.198 68.868 -1.050 0.000 0.949 27 T HN 0.361 nan 8.240 nan 0.000 0.526 28 Y N 0.026 120.050 120.300 -0.461 0.000 2.512 28 Y HA 0.437 4.968 4.550 -0.031 0.000 0.268 28 Y C 0.171 176.056 175.900 -0.025 0.000 1.102 28 Y CA -1.811 56.080 58.100 -0.349 0.000 1.261 28 Y CB 0.733 38.774 38.460 -0.698 0.000 1.250 28 Y HN 0.274 nan 8.280 nan 0.000 0.506 29 F N -3.023 116.928 119.950 0.002 0.000 2.708 29 F HA 0.508 5.017 4.527 -0.031 0.000 0.309 29 F C 0.400 176.197 175.800 -0.005 0.000 1.120 29 F CA -1.256 56.760 58.000 0.026 0.000 0.978 29 F CB 0.632 39.681 39.000 0.082 0.000 1.283 29 F HN -0.220 nan 8.300 nan 0.000 0.439 30 S N 0.379 116.179 115.700 0.167 0.000 2.425 30 S HA 0.135 4.587 4.470 -0.031 0.000 0.225 30 S C 0.474 175.207 174.600 0.222 0.000 1.024 30 S CA 0.488 58.745 58.200 0.096 0.000 0.951 30 S CB -0.246 62.992 63.200 0.063 0.000 0.796 30 S HN 0.813 nan 8.310 nan 0.000 0.498 31 R N -0.616 120.093 120.500 0.348 0.000 2.807 31 R HA 0.776 5.098 4.340 -0.031 0.000 0.276 31 R C -1.674 174.819 176.300 0.323 0.000 0.979 31 R CA -0.908 55.383 56.100 0.317 0.000 0.928 31 R CB 1.365 31.787 30.300 0.203 0.000 1.191 31 R HN 0.153 nan 8.270 nan 0.000 0.471 32 C N 2.408 121.865 119.300 0.262 0.000 2.397 32 C HA 0.525 4.966 4.460 -0.031 0.000 0.325 32 C C -0.429 174.763 174.990 0.337 0.000 1.201 32 C CA -0.547 58.572 59.018 0.169 0.000 1.377 32 C CB 0.916 28.738 27.740 0.136 0.000 2.038 32 C HN 1.026 nan 8.230 nan 0.000 0.457 33 N N 1.989 120.861 118.700 0.287 0.000 2.159 33 N HA 0.158 4.880 4.740 -0.031 0.000 0.217 33 N C -0.345 175.291 175.510 0.210 0.000 1.223 33 N CA 0.340 53.542 53.050 0.253 0.000 0.896 33 N CB 0.973 39.533 38.487 0.123 0.000 1.064 33 N HN 0.892 nan 8.380 nan 0.000 0.518 34 S N -0.880 115.034 115.700 0.357 0.000 2.565 34 S HA 0.645 5.097 4.470 -0.031 0.000 0.269 34 S C -0.981 173.983 174.600 0.606 0.000 1.153 34 S CA -0.683 57.745 58.200 0.381 0.000 0.835 34 S CB 2.629 65.759 63.200 -0.117 0.000 1.122 34 S HN -0.200 nan 8.310 nan 0.000 0.462 35 V N 1.097 121.410 119.914 0.666 0.000 2.808 35 V HA 0.578 4.679 4.120 -0.031 0.000 0.308 35 V C -0.806 175.592 176.094 0.506 0.000 1.099 35 V CA -0.711 61.827 62.300 0.396 0.000 0.920 35 V CB 2.124 33.897 31.823 -0.084 0.000 1.014 35 V HN 0.898 nan 8.190 nan 0.000 0.425 36 R N 2.545 123.207 120.500 0.269 0.000 2.265 36 R HA 0.626 4.947 4.340 -0.031 0.000 0.328 36 R C -1.237 174.996 176.300 -0.110 0.000 0.969 36 R CA -0.529 55.601 56.100 0.050 0.000 0.832 36 R CB 2.019 32.288 30.300 -0.051 0.000 1.139 36 R HN 0.514 nan 8.270 nan 0.000 0.457 37 V N 3.511 123.403 119.914 -0.037 0.000 2.333 37 V HA 0.035 4.136 4.120 -0.031 0.000 0.274 37 V C 0.742 176.814 176.094 -0.037 0.000 1.028 37 V CA -0.117 62.127 62.300 -0.093 0.000 0.851 37 V CB 1.276 33.103 31.823 0.007 0.000 1.000 37 V HN 0.742 nan 8.190 nan 0.000 0.456 38 D N 2.923 123.291 120.400 -0.053 0.000 2.271 38 D HA 0.054 4.675 4.640 -0.031 0.000 0.206 38 D C 0.766 177.073 176.300 0.011 0.000 0.967 38 D CA 1.011 54.992 54.000 -0.031 0.000 0.867 38 D CB 0.519 41.289 40.800 -0.051 0.000 0.960 38 D HN 0.710 nan 8.370 nan 0.000 0.509 39 S N -2.073 113.669 115.700 0.069 0.000 2.587 39 S HA 0.654 5.106 4.470 -0.031 0.000 0.269 39 S C -0.038 174.664 174.600 0.170 0.000 1.154 39 S CA -0.532 57.709 58.200 0.068 0.000 0.824 39 S CB 1.428 64.649 63.200 0.035 0.000 1.118 39 S HN 0.507 nan 8.310 nan 0.000 0.462 40 G N -0.470 108.337 108.800 0.012 0.000 2.746 40 G HA2 0.046 3.987 3.960 -0.031 0.000 0.685 40 G HA3 0.046 3.987 3.960 -0.031 0.000 0.685 40 G C -0.403 174.420 174.900 -0.128 0.000 1.350 40 G CA -0.560 44.468 45.100 -0.120 0.000 0.837 40 G HN 1.617 nan 8.290 nan 0.000 0.564 41 C N -0.336 118.788 119.300 -0.293 0.000 2.376 41 C HA 0.869 5.310 4.460 -0.031 0.000 0.335 41 C C -0.252 174.525 174.990 -0.355 0.000 1.229 41 C CA -0.424 58.488 59.018 -0.177 0.000 1.867 41 C CB 0.565 28.342 27.740 0.061 0.000 2.319 41 C HN 0.633 nan 8.230 nan 0.000 0.515 42 W N 2.025 123.284 121.300 -0.068 0.000 2.883 42 W HA 0.635 5.276 4.660 -0.031 0.000 0.335 42 W C -0.302 176.264 176.519 0.079 0.000 1.083 42 W CA -0.665 56.685 57.345 0.008 0.000 1.233 42 W CB 1.342 30.760 29.460 -0.070 0.000 1.412 42 W HN 0.330 nan 8.180 nan 0.000 0.490 43 M N 3.812 123.624 119.600 0.353 0.000 2.205 43 M HA 0.522 4.984 4.480 -0.031 0.000 0.344 43 M C -1.122 175.279 176.300 0.170 0.000 1.085 43 M CA -0.275 55.141 55.300 0.192 0.000 1.001 43 M CB 0.552 33.208 32.600 0.094 0.000 1.626 43 M HN 0.274 nan 8.290 nan 0.000 0.442 44 L N 4.823 126.048 121.223 0.003 0.000 2.331 44 L HA 0.567 4.889 4.340 -0.031 0.000 0.275 44 L C -1.352 175.424 176.870 -0.156 0.000 1.022 44 L CA -0.947 53.946 54.840 0.088 0.000 0.812 44 L CB 1.290 43.384 42.059 0.059 0.000 1.257 44 L HN 0.575 nan 8.230 nan 0.000 0.435 45 Y N -0.419 120.015 120.300 0.224 0.000 2.462 45 Y HA 0.146 4.678 4.550 -0.031 0.000 0.346 45 Y C 0.950 176.975 175.900 0.209 0.000 0.976 45 Y CA -0.734 57.468 58.100 0.171 0.000 1.044 45 Y CB 1.823 40.387 38.460 0.173 0.000 1.230 45 Y HN 0.628 nan 8.280 nan 0.000 0.455 46 E N 2.182 122.604 120.200 0.369 0.000 2.153 46 E HA -0.117 4.214 4.350 -0.031 0.000 0.194 46 E C -0.170 176.558 176.600 0.214 0.000 0.988 46 E CA 1.083 57.692 56.400 0.348 0.000 0.811 46 E CB 0.323 30.244 29.700 0.368 0.000 0.746 46 E HN 0.653 nan 8.360 nan 0.000 0.466 47 R N 0.393 120.999 120.500 0.176 0.000 2.832 47 R HA 0.381 4.702 4.340 -0.031 0.000 0.271 47 R C -2.474 173.838 176.300 0.020 0.000 0.996 47 R CA -2.254 53.891 56.100 0.076 0.000 0.977 47 R CB 1.640 31.967 30.300 0.045 0.000 1.168 47 R HN 0.041 nan 8.270 nan 0.000 0.482 48 P HA -0.094 nan 4.420 nan 0.000 0.271 48 P C -0.698 176.473 177.300 -0.215 0.000 1.233 48 P CA 0.043 63.063 63.100 -0.133 0.000 0.789 48 P CB 0.354 31.975 31.700 -0.132 0.000 0.951 49 N N -0.238 118.225 118.700 -0.396 0.000 2.747 49 N HA -0.225 4.496 4.740 -0.031 0.000 0.249 49 N C -0.631 174.539 175.510 -0.567 0.000 1.107 49 N CA 0.853 53.561 53.050 -0.571 0.000 0.707 49 N CB -1.683 36.634 38.487 -0.284 0.000 1.054 49 N HN 0.518 nan 8.380 nan 0.000 0.555 50 Y N -3.612 116.457 120.300 -0.386 0.000 3.790 50 Y HA -0.262 4.269 4.550 -0.032 0.000 0.226 50 Y C 0.788 176.336 175.900 -0.587 0.000 1.257 50 Y CA 0.748 58.239 58.100 -1.015 0.000 1.765 50 Y CB -2.214 35.723 38.460 -0.872 0.000 1.552 50 Y HN 0.283 nan 8.280 nan 0.000 0.650 51 Q N -0.072 119.671 119.800 -0.095 0.000 2.306 51 Q HA 0.777 5.098 4.340 -0.031 0.000 0.269 51 Q C 0.896 177.004 176.000 0.180 0.000 1.053 51 Q CA 0.234 56.082 55.803 0.074 0.000 0.879 51 Q CB 1.992 30.738 28.738 0.013 0.000 1.344 51 Q HN 0.672 nan 8.270 nan 0.000 0.464 52 G N 0.190 109.059 108.800 0.116 0.000 2.642 52 G HA2 -0.213 3.729 3.960 -0.031 0.000 0.231 52 G HA3 -0.213 3.729 3.960 -0.031 0.000 0.231 52 G C -1.012 173.919 174.900 0.051 0.000 1.338 52 G CA -0.509 44.603 45.100 0.020 0.000 0.883 52 G HN 0.705 nan 8.290 nan 0.000 0.570 53 H N 1.572 120.685 119.070 0.071 0.000 3.094 53 H HA 0.235 4.774 4.556 -0.029 0.000 0.320 53 H C 0.984 176.038 175.328 -0.456 0.000 1.000 53 H CA 1.122 57.115 56.048 -0.091 0.000 1.413 53 H CB 0.182 30.017 29.762 0.121 0.000 1.405 53 H HN 0.552 nan 8.280 nan 0.000 0.586 54 Q N 2.677 122.199 119.800 -0.462 0.000 2.274 54 Q HA 0.472 4.793 4.340 -0.031 0.000 0.260 54 Q C -1.016 174.502 176.000 -0.803 0.000 0.974 54 Q CA -0.691 54.697 55.803 -0.691 0.000 0.876 54 Q CB 1.802 30.300 28.738 -0.399 0.000 1.297 54 Q HN 0.480 nan 8.270 nan 0.000 0.446 55 Y N 0.643 120.898 120.300 -0.076 0.000 2.386 55 Y HA 0.400 4.933 4.550 -0.029 0.000 0.334 55 Y C -1.102 174.835 175.900 0.062 0.000 1.002 55 Y CA -1.154 56.973 58.100 0.045 0.000 1.068 55 Y CB 1.119 39.624 38.460 0.075 0.000 1.203 55 Y HN 0.578 nan 8.280 nan 0.000 0.443 56 F N 4.660 124.693 119.950 0.137 0.000 2.410 56 F HA 0.741 5.250 4.527 -0.030 0.000 0.349 56 F C -1.564 174.317 175.800 0.136 0.000 1.117 56 F CA -1.340 56.724 58.000 0.107 0.000 1.104 56 F CB 0.485 39.555 39.000 0.116 0.000 1.122 56 F HN 0.352 nan 8.300 nan 0.000 0.483 57 L N 6.521 127.497 121.223 -0.412 0.000 2.381 57 L HA 0.622 4.943 4.340 -0.031 0.000 0.268 57 L C -0.280 176.352 176.870 -0.398 0.000 0.997 57 L CA -0.515 54.096 54.840 -0.383 0.000 0.818 57 L CB 2.337 44.100 42.059 -0.494 0.000 1.310 57 L HN 0.592 nan 8.230 nan 0.000 0.416 58 R N 0.196 120.609 120.500 -0.145 0.000 3.018 58 R HA 0.582 4.903 4.340 -0.031 0.000 0.243 58 R C -0.694 175.656 176.300 0.084 0.000 1.315 58 R CA -1.461 54.587 56.100 -0.088 0.000 1.039 58 R CB 1.096 31.289 30.300 -0.178 0.000 1.315 58 R HN 0.429 nan 8.270 nan 0.000 0.492 59 R N 0.382 120.895 120.500 0.022 0.000 2.614 59 R HA 0.063 4.384 4.340 -0.031 0.000 0.335 59 R C -0.310 175.995 176.300 0.008 0.000 0.859 59 R CA 1.657 57.767 56.100 0.016 0.000 1.123 59 R CB -0.643 29.634 30.300 -0.037 0.000 0.887 59 R HN 0.772 nan 8.270 nan 0.000 0.407 60 G N 2.857 111.672 108.800 0.024 0.000 2.359 60 G HA2 0.034 3.976 3.960 -0.031 0.000 0.293 60 G HA3 0.034 3.976 3.960 -0.031 0.000 0.293 60 G C -1.663 173.202 174.900 -0.058 0.000 1.300 60 G CA -0.979 44.075 45.100 -0.075 0.000 0.888 60 G HN 0.498 nan 8.290 nan 0.000 0.541 61 E N -0.278 119.833 120.200 -0.147 0.000 2.175 61 E HA 0.495 4.827 4.350 -0.031 0.000 0.278 61 E C -1.444 175.152 176.600 -0.006 0.000 0.969 61 E CA -0.394 56.034 56.400 0.048 0.000 0.796 61 E CB 1.861 31.602 29.700 0.068 0.000 1.104 61 E HN 0.402 nan 8.360 nan 0.000 0.395 62 Y N 2.581 123.122 120.300 0.401 0.000 2.646 62 Y HA 0.216 4.748 4.550 -0.030 0.000 0.334 62 Y C -1.874 174.091 175.900 0.109 0.000 1.004 62 Y CA -2.151 56.114 58.100 0.275 0.000 1.301 62 Y CB 1.358 40.096 38.460 0.463 0.000 1.093 62 Y HN 0.495 nan 8.280 nan 0.000 0.530 63 P HA -0.076 nan 4.420 nan 0.000 0.230 63 P C -0.756 176.327 177.300 -0.361 0.000 1.158 63 P CA 1.228 64.048 63.100 -0.466 0.000 0.769 63 P CB 0.284 31.776 31.700 -0.348 0.000 0.807 64 D N -4.092 116.144 120.400 -0.274 0.000 2.622 64 D HA 0.080 4.702 4.640 -0.031 0.000 0.255 64 D C 0.662 176.540 176.300 -0.705 0.000 1.246 64 D CA -0.987 52.762 54.000 -0.418 0.000 0.795 64 D CB -0.109 40.412 40.800 -0.464 0.000 1.369 64 D HN 0.006 nan 8.370 nan 0.000 0.425 65 Y N -1.599 118.203 120.300 -0.831 0.000 2.352 65 Y HA -0.041 4.491 4.550 -0.030 0.000 0.292 65 Y C 1.835 176.925 175.900 -1.350 0.000 1.136 65 Y CA 0.537 57.678 58.100 -1.598 0.000 1.227 65 Y CB -0.315 37.605 38.460 -0.900 0.000 0.991 65 Y HN 0.201 nan 8.280 nan 0.000 0.545 66 Q N 1.009 120.368 119.800 -0.735 0.000 2.364 66 Q HA -0.176 4.145 4.340 -0.031 0.000 0.207 66 Q C 1.922 177.712 176.000 -0.349 0.000 0.970 66 Q CA 1.152 56.684 55.803 -0.451 0.000 0.888 66 Q CB -0.213 28.315 28.738 -0.349 0.000 0.951 66 Q HN 0.605 nan 8.270 nan 0.000 0.469 67 Q N -0.690 118.900 119.800 -0.351 0.000 2.181 67 Q HA -0.156 4.166 4.340 -0.031 0.000 0.205 67 Q C 0.822 176.957 176.000 0.225 0.000 0.980 67 Q CA 1.558 57.353 55.803 -0.014 0.000 0.862 67 Q CB -0.219 28.625 28.738 0.176 0.000 0.905 67 Q HN 0.594 nan 8.270 nan 0.000 0.429 68 W N -2.043 119.317 121.300 0.100 0.000 3.067 68 W HA 0.478 5.119 4.660 -0.031 0.000 0.417 68 W C -0.614 175.882 176.519 -0.038 0.000 1.029 68 W CA -0.538 56.820 57.345 0.021 0.000 1.992 68 W CB -0.554 28.793 29.460 -0.187 0.000 1.122 68 W HN -0.093 nan 8.180 nan 0.000 0.681 69 M N 1.296 120.826 119.600 -0.116 0.000 2.417 69 M HA -0.138 4.324 4.480 -0.031 0.000 0.205 69 M C 0.727 176.730 176.300 -0.495 0.000 0.452 69 M CA 1.212 56.394 55.300 -0.197 0.000 0.512 69 M CB -1.919 30.679 32.600 -0.003 0.000 1.774 69 M HN 0.412 nan 8.290 nan 0.000 0.874 70 G N -0.584 107.847 108.800 -0.615 0.000 2.483 70 G HA2 0.472 4.414 3.960 -0.031 0.000 0.248 70 G HA3 0.472 4.414 3.960 -0.031 0.000 0.248 70 G C -0.004 174.573 174.900 -0.539 0.000 1.248 70 G CA -0.473 44.205 45.100 -0.703 0.000 0.838 70 G HN 0.495 nan 8.290 nan 0.000 0.566 71 F N 0.165 120.035 119.950 -0.133 0.000 2.704 71 F HA 0.358 4.868 4.527 -0.029 0.000 0.304 71 F C 1.340 177.018 175.800 -0.202 0.000 1.094 71 F CA 0.171 58.113 58.000 -0.098 0.000 1.275 71 F CB 0.929 39.846 39.000 -0.139 0.000 1.073 71 F HN 0.508 nan 8.300 nan 0.000 0.586 72 S N -0.549 114.964 115.700 -0.312 0.000 2.661 72 S HA 0.178 4.630 4.470 -0.031 0.000 0.268 72 S C -0.835 173.351 174.600 -0.690 0.000 1.162 72 S CA -0.485 57.480 58.200 -0.390 0.000 0.817 72 S CB 0.734 63.945 63.200 0.018 0.000 1.141 72 S HN 0.209 nan 8.310 nan 0.000 0.477 73 D N 0.473 120.692 120.400 -0.301 0.000 2.328 73 D HA 0.152 4.774 4.640 -0.031 0.000 0.221 73 D C 0.250 176.637 176.300 0.144 0.000 1.072 73 D CA -0.034 53.964 54.000 -0.003 0.000 0.850 73 D CB -0.147 40.739 40.800 0.144 0.000 0.922 73 D HN 0.305 nan 8.370 nan 0.000 0.516 74 S N 0.860 116.639 115.700 0.133 0.000 2.439 74 S HA 0.412 4.864 4.470 -0.031 0.000 0.282 74 S C -0.040 174.715 174.600 0.259 0.000 1.170 74 S CA -0.830 57.483 58.200 0.190 0.000 1.054 74 S CB 0.771 64.063 63.200 0.154 0.000 0.956 74 S HN 0.118 nan 8.310 nan 0.000 0.490 75 I N 4.161 124.886 120.570 0.259 0.000 2.466 75 I HA 0.347 4.499 4.170 -0.031 0.000 0.279 75 I C 0.478 176.664 176.117 0.114 0.000 1.033 75 I CA -0.347 61.087 61.300 0.224 0.000 1.123 75 I CB 1.432 39.538 38.000 0.176 0.000 1.237 75 I HN 0.706 nan 8.210 nan 0.000 0.460 76 R N 2.784 123.330 120.500 0.076 0.000 2.404 76 R HA 0.269 4.590 4.340 -0.031 0.000 0.237 76 R C 0.267 176.529 176.300 -0.063 0.000 0.907 76 R CA 0.070 56.139 56.100 -0.052 0.000 1.063 76 R CB 0.588 30.864 30.300 -0.041 0.000 1.134 76 R HN 0.635 nan 8.270 nan 0.000 0.529 77 S N -0.233 115.501 115.700 0.055 0.000 2.625 77 S HA 0.645 5.097 4.470 -0.031 0.000 0.271 77 S C -0.567 174.251 174.600 0.363 0.000 1.161 77 S CA -0.846 57.412 58.200 0.097 0.000 0.820 77 S CB 2.168 65.307 63.200 -0.101 0.000 1.137 77 S HN 0.320 nan 8.310 nan 0.000 0.470 78 C N 0.043 119.643 119.300 0.500 0.000 3.090 78 C HA 0.839 5.281 4.460 -0.031 0.000 0.347 78 C C -1.003 174.429 174.990 0.737 0.000 1.147 78 C CA -0.655 58.764 59.018 0.667 0.000 1.305 78 C CB 0.940 29.039 27.740 0.599 0.000 1.692 78 C HN 1.093 nan 8.230 nan 0.000 0.506 79 R N 1.467 122.353 120.500 0.643 0.000 2.562 79 R HA 0.691 5.012 4.340 -0.031 0.000 0.298 79 R C -1.210 175.179 176.300 0.148 0.000 0.961 79 R CA -0.788 55.500 56.100 0.314 0.000 0.881 79 R CB 1.938 32.308 30.300 0.116 0.000 1.159 79 R HN 0.809 nan 8.270 nan 0.000 0.450 80 L N 5.054 126.183 121.223 -0.156 0.000 2.281 80 L HA 0.383 4.704 4.340 -0.031 0.000 0.285 80 L C -0.700 175.989 176.870 -0.301 0.000 1.074 80 L CA 0.148 54.624 54.840 -0.608 0.000 0.817 80 L CB 0.747 42.370 42.059 -0.726 0.000 1.168 80 L HN 0.483 nan 8.230 nan 0.000 0.434 81 I N 7.057 127.469 120.570 -0.264 0.000 2.331 81 I HA 0.359 4.511 4.170 -0.031 0.000 0.292 81 I C -1.910 174.150 176.117 -0.095 0.000 0.998 81 I CA -1.891 59.353 61.300 -0.094 0.000 1.267 81 I CB 1.004 39.028 38.000 0.040 0.000 1.386 81 I HN 0.529 nan 8.210 nan 0.000 0.476 82 P HA 0.024 nan 4.420 nan 0.000 0.268 82 P C -0.831 176.470 177.300 0.003 0.000 1.205 82 P CA 0.009 63.082 63.100 -0.045 0.000 0.771 82 P CB 0.318 31.986 31.700 -0.054 0.000 0.858 83 H N 1.761 120.791 119.070 -0.067 0.000 2.525 83 H HA 0.610 5.148 4.556 -0.031 0.000 0.339 83 H C -0.819 174.482 175.328 -0.044 0.000 1.109 83 H CA -0.451 55.572 56.048 -0.042 0.000 1.352 83 H CB 0.533 30.262 29.762 -0.054 0.000 1.461 83 H HN 0.451 nan 8.280 nan 0.000 0.533 84 A N 2.696 125.124 122.820 -0.653 0.000 2.380 84 A HA 0.534 4.835 4.320 -0.031 0.000 0.315 84 A C 0.970 178.164 177.584 -0.650 0.000 1.101 84 A CA -0.356 51.337 52.037 -0.574 0.000 0.771 84 A CB 1.161 19.816 19.000 -0.576 0.000 1.287 84 A HN 0.973 nan 8.150 nan 0.000 0.436 85 G N -0.252 108.336 108.800 -0.354 0.000 3.088 85 G HA2 0.437 4.378 3.960 -0.031 0.000 0.217 85 G HA3 0.437 4.378 3.960 -0.031 0.000 0.217 85 G C 0.230 175.098 174.900 -0.055 0.000 1.159 85 G CA 0.667 45.678 45.100 -0.148 0.000 0.760 85 G HN 0.692 nan 8.290 nan 0.000 0.550 86 S N -1.157 114.484 115.700 -0.099 0.000 2.556 86 S HA 0.645 5.097 4.470 -0.031 0.000 0.271 86 S C -1.796 172.720 174.600 -0.141 0.000 1.135 86 S CA -0.606 57.582 58.200 -0.021 0.000 0.858 86 S CB 1.864 65.051 63.200 -0.020 0.000 1.114 86 S HN 0.345 nan 8.310 nan 0.000 0.468 87 H N 0.736 119.782 119.070 -0.040 0.000 2.894 87 H HA 0.728 5.266 4.556 -0.031 0.000 0.367 87 H C -0.467 175.026 175.328 0.275 0.000 1.144 87 H CA -0.568 55.509 56.048 0.049 0.000 1.180 87 H CB 1.535 31.122 29.762 -0.291 0.000 1.758 87 H HN 0.471 nan 8.280 nan 0.000 0.541 88 R N 3.431 124.237 120.500 0.509 0.000 2.560 88 R HA 0.457 4.779 4.340 -0.031 0.000 0.267 88 R C -1.719 174.685 176.300 0.173 0.000 1.150 88 R CA -0.628 55.662 56.100 0.317 0.000 0.997 88 R CB 1.133 31.519 30.300 0.144 0.000 1.250 88 R HN 0.784 nan 8.270 nan 0.000 0.433 89 M N 1.765 121.305 119.600 -0.100 0.000 2.631 89 M HA 0.630 5.092 4.480 -0.031 0.000 0.288 89 M C -1.371 174.747 176.300 -0.302 0.000 1.260 89 M CA -1.103 54.012 55.300 -0.308 0.000 0.842 89 M CB 2.783 34.925 32.600 -0.763 0.000 1.743 89 M HN 0.359 nan 8.290 nan 0.000 0.461 90 R N 1.429 121.777 120.500 -0.254 0.000 2.480 90 R HA 0.699 5.021 4.340 -0.031 0.000 0.306 90 R C -1.779 174.307 176.300 -0.357 0.000 0.958 90 R CA -0.841 55.069 56.100 -0.318 0.000 0.861 90 R CB 1.952 32.102 30.300 -0.250 0.000 1.171 90 R HN 0.535 nan 8.270 nan 0.000 0.445 91 L N 3.572 124.465 121.223 -0.550 0.000 2.309 91 L HA 0.442 4.764 4.340 -0.031 0.000 0.282 91 L C -0.719 175.857 176.870 -0.489 0.000 1.036 91 L CA -0.342 54.180 54.840 -0.531 0.000 0.806 91 L CB 0.460 41.988 42.059 -0.885 0.000 1.220 91 L HN 0.442 nan 8.230 nan 0.000 0.429 92 Y N 0.032 120.371 120.300 0.065 0.000 2.485 92 Y HA 0.260 4.794 4.550 -0.028 0.000 0.345 92 Y C 1.168 177.326 175.900 0.431 0.000 0.998 92 Y CA -0.688 57.592 58.100 0.300 0.000 1.059 92 Y CB 1.752 40.360 38.460 0.246 0.000 1.234 92 Y HN 0.715 nan 8.280 nan 0.000 0.461 93 E N 1.663 122.200 120.200 0.561 0.000 2.051 93 E HA -0.096 4.236 4.350 -0.031 0.000 0.192 93 E C -0.339 176.402 176.600 0.235 0.000 0.991 93 E CA 1.244 57.815 56.400 0.284 0.000 0.799 93 E CB 0.300 30.071 29.700 0.117 0.000 0.748 93 E HN 0.557 nan 8.360 nan 0.000 0.449 94 K N 0.360 120.899 120.400 0.232 0.000 2.306 94 K HA 0.301 4.602 4.320 -0.031 0.000 0.236 94 K C -0.543 176.120 176.600 0.104 0.000 1.013 94 K CA -0.783 55.588 56.287 0.140 0.000 0.857 94 K CB 1.480 34.034 32.500 0.090 0.000 1.214 94 K HN -0.027 nan 8.250 nan 0.000 0.449 95 E N 1.282 121.505 120.200 0.037 0.000 2.422 95 E HA -0.089 4.243 4.350 -0.031 0.000 0.260 95 E C -0.697 175.808 176.600 -0.157 0.000 1.108 95 E CA 0.507 56.876 56.400 -0.052 0.000 0.943 95 E CB 0.188 29.850 29.700 -0.063 0.000 0.961 95 E HN 0.490 nan 8.360 nan 0.000 0.443 96 D N 2.007 122.212 120.400 -0.324 0.000 2.870 96 D HA -0.185 4.436 4.640 -0.031 0.000 0.228 96 D C -0.614 175.405 176.300 -0.469 0.000 1.147 96 D CA 0.967 54.711 54.000 -0.426 0.000 0.757 96 D CB -1.543 39.139 40.800 -0.196 0.000 1.091 96 D HN 0.623 nan 8.370 nan 0.000 0.429 97 H N -2.218 116.633 119.070 -0.364 0.000 2.692 97 H HA -0.183 4.356 4.556 -0.028 0.000 0.316 97 H C 0.477 175.533 175.328 -0.453 0.000 1.176 97 H CA 1.356 56.843 56.048 -0.935 0.000 1.142 97 H CB -1.489 27.670 29.762 -1.006 0.000 1.475 97 H HN 0.467 nan 8.280 nan 0.000 0.423 98 K N -0.021 120.345 120.400 -0.057 0.000 2.258 98 K HA 0.594 4.896 4.320 -0.031 0.000 0.236 98 K C 1.147 177.876 176.600 0.215 0.000 1.008 98 K CA -0.144 56.196 56.287 0.089 0.000 0.869 98 K CB 2.577 35.099 32.500 0.036 0.000 1.171 98 K HN 0.376 nan 8.250 nan 0.000 0.447 99 G N -0.103 108.805 108.800 0.180 0.000 2.693 99 G HA2 -0.249 3.693 3.960 -0.031 0.000 0.226 99 G HA3 -0.249 3.693 3.960 -0.031 0.000 0.226 99 G C -0.264 174.769 174.900 0.221 0.000 1.354 99 G CA -0.379 44.822 45.100 0.169 0.000 0.873 99 G HN 0.643 nan 8.290 nan 0.000 0.562 100 V N -1.378 118.632 119.914 0.159 0.000 2.843 100 V HA 0.665 4.766 4.120 -0.031 0.000 0.305 100 V C 0.756 177.013 176.094 0.272 0.000 1.065 100 V CA 0.813 63.206 62.300 0.155 0.000 1.116 100 V CB 1.173 33.024 31.823 0.046 0.000 0.968 100 V HN 1.801 nan 8.190 nan 0.000 0.487 101 M N 4.910 124.619 119.600 0.181 0.000 2.518 101 M HA 0.744 5.205 4.480 -0.031 0.000 0.300 101 M C -1.155 175.127 176.300 -0.031 0.000 1.175 101 M CA -0.751 54.519 55.300 -0.050 0.000 0.890 101 M CB 2.468 34.758 32.600 -0.516 0.000 1.710 101 M HN 0.839 nan 8.290 nan 0.000 0.453 102 M N 2.608 122.035 119.600 -0.289 0.000 2.327 102 M HA 0.458 4.919 4.480 -0.031 0.000 0.298 102 M C -1.725 174.354 176.300 -0.368 0.000 1.065 102 M CA -0.199 54.931 55.300 -0.284 0.000 0.916 102 M CB 2.548 34.932 32.600 -0.360 0.000 1.630 102 M HN 1.005 nan 8.290 nan 0.000 0.442 103 E N 5.138 125.201 120.200 -0.229 0.000 2.134 103 E HA 0.481 4.812 4.350 -0.031 0.000 0.278 103 E C -1.716 174.789 176.600 -0.158 0.000 0.959 103 E CA -0.497 55.784 56.400 -0.199 0.000 0.783 103 E CB 1.141 30.773 29.700 -0.115 0.000 1.095 103 E HN 0.714 nan 8.360 nan 0.000 0.399 104 L N 3.324 124.427 121.223 -0.200 0.000 2.322 104 L HA 0.307 4.628 4.340 -0.031 0.000 0.279 104 L C 0.886 177.811 176.870 0.092 0.000 1.036 104 L CA -0.348 54.439 54.840 -0.088 0.000 0.807 104 L CB 1.696 43.645 42.059 -0.183 0.000 1.226 104 L HN 0.604 nan 8.230 nan 0.000 0.433 105 S N -0.898 114.919 115.700 0.195 0.000 2.733 105 S HA 0.311 4.762 4.470 -0.031 0.000 0.247 105 S C 0.161 174.916 174.600 0.259 0.000 1.043 105 S CA -0.573 57.796 58.200 0.282 0.000 1.066 105 S CB 0.405 63.697 63.200 0.153 0.000 1.045 105 S HN 0.600 nan 8.310 nan 0.000 0.586 106 E N 1.297 121.651 120.200 0.256 0.000 2.423 106 E HA 0.436 4.767 4.350 -0.031 0.000 0.269 106 E C -1.582 175.148 176.600 0.217 0.000 0.948 106 E CA -0.772 55.710 56.400 0.135 0.000 0.802 106 E CB 0.384 30.133 29.700 0.083 0.000 1.339 106 E HN 0.088 nan 8.360 nan 0.000 0.445 107 D N 0.449 120.919 120.400 0.117 0.000 2.399 107 D HA 0.114 4.736 4.640 -0.031 0.000 0.241 107 D C -0.416 176.025 176.300 0.235 0.000 1.133 107 D CA 0.096 54.225 54.000 0.214 0.000 0.890 107 D CB 0.745 41.626 40.800 0.135 0.000 1.201 107 D HN 0.226 nan 8.370 nan 0.000 0.432 108 C N 2.196 121.657 119.300 0.269 0.000 2.386 108 C HA 0.230 4.672 4.460 -0.031 0.000 0.318 108 C C 1.569 176.572 174.990 0.021 0.000 1.128 108 C CA -0.420 58.672 59.018 0.123 0.000 1.438 108 C CB -0.706 27.062 27.740 0.048 0.000 1.987 108 C HN 0.632 nan 8.230 nan 0.000 0.426 109 S N 2.039 117.698 115.700 -0.067 0.000 2.515 109 S HA 0.012 4.463 4.470 -0.031 0.000 0.231 109 S C 0.494 174.917 174.600 -0.295 0.000 0.987 109 S CA 0.206 58.171 58.200 -0.392 0.000 0.936 109 S CB -0.206 62.853 63.200 -0.236 0.000 0.766 109 S HN 0.841 nan 8.310 nan 0.000 0.528 110 C N 0.693 119.908 119.300 -0.143 0.000 2.789 110 C HA 0.524 4.965 4.460 -0.031 0.000 0.367 110 C C 1.205 176.162 174.990 -0.054 0.000 1.062 110 C CA -1.061 57.901 59.018 -0.094 0.000 1.297 110 C CB -0.527 27.170 27.740 -0.071 0.000 1.794 110 C HN 0.589 nan 8.230 nan 0.000 0.474 111 I N 2.361 122.910 120.570 -0.035 0.000 2.286 111 I HA -0.148 4.004 4.170 -0.031 0.000 0.245 111 I C 2.499 178.636 176.117 0.033 0.000 1.104 111 I CA 1.129 62.424 61.300 -0.008 0.000 1.397 111 I CB -0.278 37.722 38.000 -0.000 0.000 1.072 111 I HN 0.763 nan 8.210 nan 0.000 0.417 112 Q N 1.518 121.335 119.800 0.030 0.000 2.133 112 Q HA -0.291 4.031 4.340 -0.031 0.000 0.208 112 Q C 1.558 177.531 176.000 -0.045 0.000 0.991 112 Q CA 2.264 58.077 55.803 0.016 0.000 0.867 112 Q CB -0.154 28.595 28.738 0.018 0.000 0.911 112 Q HN 0.429 nan 8.270 nan 0.000 0.417 113 D N -1.024 119.346 120.400 -0.051 0.000 2.092 113 D HA -0.147 4.474 4.640 -0.031 0.000 0.193 113 D C 1.777 177.963 176.300 -0.190 0.000 0.994 113 D CA 1.213 55.171 54.000 -0.069 0.000 0.828 113 D CB 0.009 40.786 40.800 -0.039 0.000 0.963 113 D HN 0.141 nan 8.370 nan 0.000 0.450 114 R N -0.927 119.462 120.500 -0.184 0.000 2.189 114 R HA 0.091 4.413 4.340 -0.031 0.000 0.203 114 R C 1.727 177.816 176.300 -0.352 0.000 1.012 114 R CA 0.168 56.125 56.100 -0.238 0.000 1.015 114 R CB -0.393 29.853 30.300 -0.090 0.000 0.938 114 R HN 0.231 nan 8.270 nan 0.000 0.472 115 F N 1.094 120.794 119.950 -0.417 0.000 2.714 115 F HA 0.117 4.624 4.527 -0.032 0.000 0.294 115 F C 0.350 176.054 175.800 -0.162 0.000 1.120 115 F CA 0.179 58.029 58.000 -0.249 0.000 1.398 115 F CB 0.137 39.062 39.000 -0.125 0.000 1.120 115 F HN 0.161 nan 8.300 nan 0.000 0.589 116 H N -0.443 118.638 119.070 0.019 0.000 2.899 116 H HA -0.184 4.353 4.556 -0.031 0.000 0.282 116 H C -0.413 174.828 175.328 -0.145 0.000 1.198 116 H CA 0.973 56.981 56.048 -0.066 0.000 1.140 116 H CB -2.241 27.476 29.762 -0.075 0.000 1.317 116 H HN 0.237 nan 8.280 nan 0.000 0.375 117 L N -0.810 120.358 121.223 -0.092 0.000 2.415 117 L HA 0.319 4.640 4.340 -0.031 0.000 0.256 117 L C 1.090 177.972 176.870 0.020 0.000 1.010 117 L CA -0.370 54.409 54.840 -0.102 0.000 0.826 117 L CB 2.089 43.964 42.059 -0.307 0.000 1.405 117 L HN -0.083 nan 8.230 nan 0.000 0.410 118 S N -1.333 114.384 115.700 0.029 0.000 2.486 118 S HA 0.165 4.616 4.470 -0.031 0.000 0.220 118 S C 0.214 174.866 174.600 0.086 0.000 1.011 118 S CA 0.031 58.265 58.200 0.055 0.000 0.921 118 S CB 0.066 63.288 63.200 0.036 0.000 0.785 118 S HN 0.568 nan 8.310 nan 0.000 0.517 119 E N 0.795 121.053 120.200 0.097 0.000 2.212 119 E HA 0.558 4.889 4.350 -0.031 0.000 0.268 119 E C -1.629 175.112 176.600 0.234 0.000 0.902 119 E CA -0.547 55.933 56.400 0.134 0.000 0.779 119 E CB 2.722 32.477 29.700 0.092 0.000 1.172 119 E HN 0.020 nan 8.360 nan 0.000 0.409 120 V N 4.389 124.467 119.914 0.273 0.000 2.357 120 V HA 0.295 4.396 4.120 -0.031 0.000 0.284 120 V C 0.261 176.616 176.094 0.435 0.000 1.018 120 V CA -0.184 62.321 62.300 0.341 0.000 0.841 120 V CB 0.956 32.873 31.823 0.156 0.000 0.991 120 V HN 0.709 nan 8.190 nan 0.000 0.437 121 R N 3.661 124.410 120.500 0.414 0.000 2.308 121 R HA 0.300 4.621 4.340 -0.031 0.000 0.202 121 R C 0.231 176.765 176.300 0.390 0.000 0.898 121 R CA 0.662 56.995 56.100 0.388 0.000 1.046 121 R CB 0.728 31.180 30.300 0.253 0.000 1.026 121 R HN 0.816 nan 8.270 nan 0.000 0.512 122 S N -0.478 115.493 115.700 0.452 0.000 2.643 122 S HA 0.639 5.091 4.470 -0.031 0.000 0.270 122 S C -1.034 173.871 174.600 0.507 0.000 1.166 122 S CA -1.008 57.468 58.200 0.461 0.000 0.815 122 S CB 1.859 65.111 63.200 0.088 0.000 1.139 122 S HN 0.011 nan 8.310 nan 0.000 0.472 123 L N -0.029 121.517 121.223 0.539 0.000 2.518 123 L HA 0.618 4.940 4.340 -0.031 0.000 0.257 123 L C -1.162 175.995 176.870 0.477 0.000 0.980 123 L CA -0.599 54.472 54.840 0.385 0.000 0.837 123 L CB 2.407 44.450 42.059 -0.027 0.000 1.410 123 L HN 0.798 nan 8.230 nan 0.000 0.410 124 Q N 1.352 121.320 119.800 0.280 0.000 2.394 124 Q HA 0.496 4.817 4.340 -0.031 0.000 0.261 124 Q C -1.593 174.447 176.000 0.066 0.000 1.023 124 Q CA -0.463 55.427 55.803 0.145 0.000 0.720 124 Q CB 2.268 31.026 28.738 0.032 0.000 1.241 124 Q HN 0.453 nan 8.270 nan 0.000 0.483 125 V N 5.404 125.397 119.914 0.131 0.000 2.385 125 V HA 0.087 4.189 4.120 -0.031 0.000 0.269 125 V C 0.418 176.566 176.094 0.091 0.000 1.043 125 V CA -0.076 62.267 62.300 0.072 0.000 0.906 125 V CB 1.115 33.038 31.823 0.167 0.000 0.995 125 V HN 0.797 nan 8.190 nan 0.000 0.467 126 L N 3.712 124.979 121.223 0.073 0.000 2.286 126 L HA 0.368 4.689 4.340 -0.031 0.000 0.203 126 L C 0.903 177.811 176.870 0.064 0.000 1.068 126 L CA 1.125 55.999 54.840 0.056 0.000 0.811 126 L CB -0.145 41.935 42.059 0.035 0.000 0.989 126 L HN 0.661 nan 8.230 nan 0.000 0.467 127 E N -1.350 118.915 120.200 0.109 0.000 2.331 127 E HA 0.535 4.867 4.350 -0.031 0.000 0.275 127 E C -0.360 176.238 176.600 -0.005 0.000 0.895 127 E CA -0.242 56.176 56.400 0.030 0.000 0.753 127 E CB 2.160 31.860 29.700 0.000 0.000 1.216 127 E HN 0.086 nan 8.360 nan 0.000 0.434 128 G N 0.764 109.420 108.800 -0.240 0.000 2.814 128 G HA2 -0.225 3.717 3.960 -0.031 0.000 0.677 128 G HA3 -0.225 3.717 3.960 -0.031 0.000 0.677 128 G C -0.280 174.551 174.900 -0.115 0.000 1.429 128 G CA -0.590 44.167 45.100 -0.571 0.000 0.868 128 G HN 0.643 nan 8.290 nan 0.000 0.553 129 C N -0.220 119.019 119.300 -0.101 0.000 2.364 129 C HA 0.880 5.322 4.460 -0.031 0.000 0.356 129 C C 0.052 175.059 174.990 0.028 0.000 1.201 129 C CA -0.209 58.857 59.018 0.079 0.000 2.227 129 C CB 0.666 28.426 27.740 0.032 0.000 2.387 129 C HN 0.638 nan 8.230 nan 0.000 0.546 130 W N 0.234 121.521 121.300 -0.022 0.000 3.031 130 W HA 0.630 5.272 4.660 -0.030 0.000 0.337 130 W C -0.544 175.847 176.519 -0.212 0.000 1.187 130 W CA -0.680 56.608 57.345 -0.095 0.000 1.166 130 W CB 1.268 30.687 29.460 -0.069 0.000 1.437 130 W HN 0.475 nan 8.180 nan 0.000 0.551 131 V N 4.435 124.329 119.914 -0.033 0.000 2.448 131 V HA 0.647 4.748 4.120 -0.031 0.000 0.295 131 V C -1.346 174.690 176.094 -0.097 0.000 1.025 131 V CA -1.049 61.137 62.300 -0.190 0.000 0.859 131 V CB 1.114 32.637 31.823 -0.500 0.000 0.988 131 V HN 0.554 nan 8.190 nan 0.000 0.431 132 L N 7.345 128.478 121.223 -0.151 0.000 2.275 132 L HA 0.611 4.933 4.340 -0.031 0.000 0.288 132 L C -1.367 175.471 176.870 -0.053 0.000 1.046 132 L CA -0.344 54.459 54.840 -0.062 0.000 0.805 132 L CB 0.952 42.882 42.059 -0.216 0.000 1.193 132 L HN 0.757 nan 8.230 nan 0.000 0.426 133 Y N 3.089 123.486 120.300 0.160 0.000 2.360 133 Y HA 0.170 4.703 4.550 -0.029 0.000 0.337 133 Y C 1.116 177.130 175.900 0.189 0.000 1.039 133 Y CA -0.440 57.769 58.100 0.181 0.000 1.109 133 Y CB 1.668 40.232 38.460 0.173 0.000 1.201 133 Y HN 0.681 nan 8.280 nan 0.000 0.458 134 E N 2.371 122.794 120.200 0.371 0.000 2.097 134 E HA -0.143 4.189 4.350 -0.031 0.000 0.196 134 E C -0.012 176.717 176.600 0.214 0.000 1.000 134 E CA 1.187 57.773 56.400 0.310 0.000 0.804 134 E CB 0.233 30.119 29.700 0.311 0.000 0.740 134 E HN 0.490 nan 8.360 nan 0.000 0.454 135 M N 0.112 119.834 119.600 0.203 0.000 2.762 135 M HA 0.420 4.881 4.480 -0.031 0.000 0.306 135 M C -2.346 173.977 176.300 0.038 0.000 1.223 135 M CA -2.535 52.832 55.300 0.112 0.000 0.896 135 M CB 0.942 33.602 32.600 0.100 0.000 1.684 135 M HN -0.248 nan 8.290 nan 0.000 0.491 136 P HA 0.172 nan 4.420 nan 0.000 0.271 136 P C -0.314 176.859 177.300 -0.212 0.000 1.244 136 P CA 0.186 63.211 63.100 -0.125 0.000 0.793 136 P CB 0.257 31.906 31.700 -0.086 0.000 0.984 137 N N -1.310 117.149 118.700 -0.401 0.000 2.741 137 N HA -0.222 4.500 4.740 -0.031 0.000 0.250 137 N C -0.859 174.407 175.510 -0.407 0.000 1.115 137 N CA 0.848 53.642 53.050 -0.427 0.000 0.724 137 N CB -2.410 35.985 38.487 -0.154 0.000 1.090 137 N HN 0.481 nan 8.380 nan 0.000 0.558 138 Y N -2.782 117.321 120.300 -0.329 0.000 3.305 138 Y HA -0.338 4.193 4.550 -0.031 0.000 0.209 138 Y C 0.777 176.365 175.900 -0.519 0.000 1.354 138 Y CA 0.696 58.247 58.100 -0.915 0.000 1.392 138 Y CB -1.840 36.045 38.460 -0.958 0.000 1.446 138 Y HN 0.202 nan 8.280 nan 0.000 0.553 139 R N -0.110 120.372 120.500 -0.031 0.000 2.892 139 R HA 0.760 5.081 4.340 -0.031 0.000 0.265 139 R C 0.921 177.385 176.300 0.273 0.000 1.025 139 R CA -0.487 55.697 56.100 0.140 0.000 0.982 139 R CB 2.088 32.429 30.300 0.068 0.000 1.185 139 R HN 0.544 nan 8.270 nan 0.000 0.484 140 G N 1.222 110.176 108.800 0.256 0.000 2.584 140 G HA2 -0.252 3.689 3.960 -0.031 0.000 0.229 140 G HA3 -0.252 3.689 3.960 -0.031 0.000 0.229 140 G C -0.729 174.381 174.900 0.350 0.000 1.320 140 G CA -0.668 44.613 45.100 0.302 0.000 0.891 140 G HN 0.485 nan 8.290 nan 0.000 0.573 141 R N 0.665 121.357 120.500 0.319 0.000 2.643 141 R HA 0.317 4.638 4.340 -0.031 0.000 0.270 141 R C 0.283 176.466 176.300 -0.196 0.000 1.061 141 R CA 0.282 56.470 56.100 0.147 0.000 1.107 141 R CB 0.372 30.719 30.300 0.078 0.000 0.999 141 R HN 0.674 nan 8.270 nan 0.000 0.460 142 Q N 1.739 121.240 119.800 -0.498 0.000 2.377 142 Q HA 0.446 4.767 4.340 -0.031 0.000 0.271 142 Q C -1.412 174.108 176.000 -0.800 0.000 1.077 142 Q CA -0.705 54.747 55.803 -0.586 0.000 0.820 142 Q CB 2.296 30.832 28.738 -0.336 0.000 1.347 142 Q HN 0.457 nan 8.270 nan 0.000 0.444 143 Y N 0.759 120.987 120.300 -0.121 0.000 2.315 143 Y HA 0.278 4.811 4.550 -0.028 0.000 0.324 143 Y C -0.800 175.055 175.900 -0.074 0.000 1.062 143 Y CA -0.874 57.221 58.100 -0.007 0.000 1.159 143 Y CB 1.117 39.653 38.460 0.127 0.000 1.145 143 Y HN 0.526 nan 8.280 nan 0.000 0.442 144 L N 4.970 126.255 121.223 0.103 0.000 2.453 144 L HA 0.404 4.726 4.340 -0.031 0.000 0.272 144 L C -1.014 175.931 176.870 0.125 0.000 1.182 144 L CA 0.224 55.107 54.840 0.070 0.000 0.858 144 L CB 0.187 42.310 42.059 0.106 0.000 1.120 144 L HN 0.556 nan 8.230 nan 0.000 0.474 145 L N 5.592 126.868 121.223 0.090 0.000 2.356 145 L HA 0.597 4.919 4.340 -0.031 0.000 0.277 145 L C -0.322 176.690 176.870 0.236 0.000 0.996 145 L CA -0.980 53.937 54.840 0.128 0.000 0.822 145 L CB 1.617 43.633 42.059 -0.072 0.000 1.256 145 L HN 0.656 nan 8.230 nan 0.000 0.413 146 R N 2.257 122.942 120.500 0.309 0.000 2.607 146 R HA 0.624 4.945 4.340 -0.031 0.000 0.261 146 R C -2.696 173.754 176.300 0.251 0.000 1.051 146 R CA -2.201 54.032 56.100 0.222 0.000 1.110 146 R CB -0.469 29.912 30.300 0.135 0.000 1.158 146 R HN 0.205 nan 8.270 nan 0.000 0.543 147 P HA -0.015 nan 4.420 nan 0.000 0.263 147 P C -1.241 176.098 177.300 0.064 0.000 1.247 147 P CA 0.313 63.488 63.100 0.124 0.000 0.876 147 P CB 0.231 31.971 31.700 0.066 0.000 0.928 148 Q N 0.920 120.754 119.800 0.057 0.000 2.782 148 Q HA 0.447 4.769 4.340 -0.031 0.000 0.308 148 Q C -1.270 174.666 176.000 -0.106 0.000 0.883 148 Q CA -1.109 54.636 55.803 -0.097 0.000 0.755 148 Q CB 1.237 29.823 28.738 -0.254 0.000 1.454 148 Q HN 0.118 nan 8.270 nan 0.000 0.452 149 E N 0.330 120.444 120.200 -0.143 0.000 2.249 149 E HA 0.330 4.662 4.350 -0.031 0.000 0.280 149 E C -1.436 175.110 176.600 -0.089 0.000 1.016 149 E CA -0.405 56.004 56.400 0.014 0.000 0.830 149 E CB 0.942 30.697 29.700 0.092 0.000 1.081 149 E HN 0.358 nan 8.360 nan 0.000 0.395 150 Y N 1.375 121.843 120.300 0.280 0.000 2.326 150 Y HA 0.254 4.785 4.550 -0.032 0.000 0.331 150 Y C 1.082 177.081 175.900 0.165 0.000 0.962 150 Y CA -0.649 57.613 58.100 0.269 0.000 1.167 150 Y CB 1.301 40.060 38.460 0.497 0.000 1.148 150 Y HN 0.378 nan 8.280 nan 0.000 0.463 151 R N 2.409 122.959 120.500 0.084 0.000 2.276 151 R HA 0.193 4.514 4.340 -0.031 0.000 0.196 151 R C 0.002 176.230 176.300 -0.121 0.000 0.961 151 R CA 0.345 56.356 56.100 -0.148 0.000 1.024 151 R CB 0.366 30.562 30.300 -0.173 0.000 0.940 151 R HN 0.701 nan 8.270 nan 0.000 0.480 152 R N -1.193 119.255 120.500 -0.086 0.000 2.741 152 R HA 0.066 4.388 4.340 -0.031 0.000 0.276 152 R C 0.338 176.231 176.300 -0.679 0.000 1.028 152 R CA -0.714 55.221 56.100 -0.276 0.000 0.865 152 R CB -0.008 30.067 30.300 -0.374 0.000 1.268 152 R HN -0.090 nan 8.270 nan 0.000 0.475 153 F N 0.316 119.749 119.950 -0.862 0.000 2.234 153 F HA 0.052 4.568 4.527 -0.020 0.000 0.299 153 F C 1.705 176.681 175.800 -1.373 0.000 1.087 153 F CA 0.948 57.886 58.000 -1.769 0.000 1.340 153 F CB -0.637 37.817 39.000 -0.909 0.000 1.031 153 F HN 0.496 nan 8.300 nan 0.000 0.500 154 Q N 0.959 120.066 119.800 -1.154 0.000 2.234 154 Q HA -0.172 4.149 4.340 -0.031 0.000 0.206 154 Q C 1.593 177.364 176.000 -0.381 0.000 0.980 154 Q CA 1.841 57.265 55.803 -0.633 0.000 0.869 154 Q CB -0.632 27.753 28.738 -0.589 0.000 0.912 154 Q HN 0.451 nan 8.270 nan 0.000 0.436 155 D N -0.812 119.374 120.400 -0.355 0.000 2.263 155 D HA -0.135 4.486 4.640 -0.031 0.000 0.208 155 D C 0.799 177.279 176.300 0.299 0.000 0.971 155 D CA 0.843 54.844 54.000 0.002 0.000 0.867 155 D CB -0.204 40.676 40.800 0.134 0.000 0.929 155 D HN 0.619 nan 8.370 nan 0.000 0.492 156 W N -0.597 120.800 121.300 0.161 0.000 3.102 156 W HA 0.519 5.167 4.660 -0.020 0.000 0.401 156 W C 0.949 177.495 176.519 0.045 0.000 1.070 156 W CA -0.321 57.067 57.345 0.072 0.000 1.921 156 W CB -0.448 28.857 29.460 -0.258 0.000 1.118 156 W HN -0.030 nan 8.180 nan 0.000 0.647 157 G N 1.143 109.958 108.800 0.024 0.000 2.198 157 G HA2 -0.259 3.683 3.960 -0.031 0.000 0.257 157 G HA3 -0.259 3.683 3.960 -0.031 0.000 0.257 157 G C 0.151 175.073 174.900 0.037 0.000 1.042 157 G CA 0.350 45.501 45.100 0.085 0.000 0.791 157 G HN 0.517 nan 8.290 nan 0.000 0.502 158 S N -2.027 113.517 115.700 -0.259 0.000 2.690 158 S HA 0.614 5.066 4.470 -0.031 0.000 0.291 158 S C 1.525 176.140 174.600 0.025 0.000 1.138 158 S CA 0.033 58.039 58.200 -0.322 0.000 1.013 158 S CB 1.883 64.671 63.200 -0.687 0.000 1.053 158 S HN 0.570 nan 8.310 nan 0.000 0.539 159 V N 1.991 121.919 119.914 0.024 0.000 2.788 159 V HA 0.121 4.223 4.120 -0.031 0.000 0.251 159 V C 0.322 176.251 176.094 -0.274 0.000 1.068 159 V CA 1.625 63.934 62.300 0.016 0.000 1.090 159 V CB -0.782 31.065 31.823 0.041 0.000 0.710 159 V HN 0.956 nan 8.190 nan 0.000 0.467 160 D N -2.353 117.649 120.400 -0.664 0.000 2.921 160 D HA 0.437 5.059 4.640 -0.031 0.000 0.329 160 D C 0.218 175.816 176.300 -1.171 0.000 1.293 160 D CA 0.131 53.334 54.000 -1.329 0.000 0.964 160 D CB 1.067 41.529 40.800 -0.562 0.000 1.435 160 D HN -0.119 nan 8.370 nan 0.000 0.548 161 A N -1.132 121.242 122.820 -0.742 0.000 2.345 161 A HA 0.142 4.444 4.320 -0.031 0.000 0.225 161 A C 0.686 178.296 177.584 0.044 0.000 1.243 161 A CA -0.191 51.760 52.037 -0.144 0.000 0.875 161 A CB -0.439 18.572 19.000 0.019 0.000 0.929 161 A HN 0.271 nan 8.150 nan 0.000 0.502 162 K N 1.567 121.956 120.400 -0.019 0.000 2.412 162 K HA 0.381 4.683 4.320 -0.031 0.000 0.284 162 K C -0.556 176.121 176.600 0.129 0.000 1.046 162 K CA 0.330 56.652 56.287 0.058 0.000 0.999 162 K CB 0.232 32.757 32.500 0.042 0.000 0.941 162 K HN 0.322 nan 8.250 nan 0.000 0.474 163 A N 2.910 125.803 122.820 0.123 0.000 2.381 163 A HA 0.549 4.851 4.320 -0.031 0.000 0.299 163 A C 0.388 178.027 177.584 0.091 0.000 1.049 163 A CA -0.470 51.635 52.037 0.113 0.000 0.715 163 A CB 1.774 20.802 19.000 0.048 0.000 1.222 163 A HN 0.787 nan 8.150 nan 0.000 0.428 164 G N 0.507 109.369 108.800 0.102 0.000 2.747 164 G HA2 0.442 4.383 3.960 -0.031 0.000 0.202 164 G HA3 0.442 4.383 3.960 -0.031 0.000 0.202 164 G C 0.428 175.330 174.900 0.003 0.000 1.090 164 G CA 0.912 46.044 45.100 0.055 0.000 0.779 164 G HN 1.622 nan 8.290 nan 0.000 0.535 165 S N -0.826 114.908 115.700 0.057 0.000 2.588 165 S HA 0.768 5.220 4.470 -0.031 0.000 0.269 165 S C -1.992 172.755 174.600 0.245 0.000 1.157 165 S CA -0.777 57.429 58.200 0.011 0.000 0.824 165 S CB 2.368 65.348 63.200 -0.366 0.000 1.126 165 S HN 0.054 nan 8.310 nan 0.000 0.464 166 L N 1.204 122.615 121.223 0.312 0.000 2.431 166 L HA 0.657 4.979 4.340 -0.031 0.000 0.266 166 L C -0.490 176.740 176.870 0.600 0.000 0.978 166 L CA -0.325 54.760 54.840 0.408 0.000 0.822 166 L CB 2.050 44.206 42.059 0.162 0.000 1.310 166 L HN 1.029 nan 8.230 nan 0.000 0.409 167 R N 2.755 123.574 120.500 0.532 0.000 2.532 167 R HA 0.509 4.830 4.340 -0.031 0.000 0.297 167 R C -0.762 175.470 176.300 -0.114 0.000 0.984 167 R CA -0.776 55.443 56.100 0.198 0.000 0.884 167 R CB 1.674 32.032 30.300 0.095 0.000 1.182 167 R HN 0.623 nan 8.270 nan 0.000 0.442 168 R N 2.310 122.468 120.500 -0.570 0.000 2.449 168 R HA 0.115 4.437 4.340 -0.031 0.000 0.296 168 R C -0.149 175.762 176.300 -0.649 0.000 1.047 168 R CA -0.287 55.081 56.100 -1.221 0.000 1.018 168 R CB 0.812 30.076 30.300 -1.726 0.000 0.962 168 R HN 0.258 nan 8.270 nan 0.000 0.428 169 V N 5.228 124.869 119.914 -0.454 0.000 2.403 169 V HA 0.066 4.168 4.120 -0.031 0.000 0.265 169 V C 0.366 176.480 176.094 0.033 0.000 1.034 169 V CA 0.156 62.372 62.300 -0.141 0.000 1.036 169 V CB 0.366 32.140 31.823 -0.081 0.000 1.032 169 V HN 0.455 nan 8.190 nan 0.000 0.478 170 V N 3.561 123.540 119.914 0.108 0.000 3.074 170 V HA 0.391 4.492 4.120 -0.031 0.000 0.314 170 V C -0.255 175.930 176.094 0.152 0.000 1.117 170 V CA -0.999 61.473 62.300 0.287 0.000 1.014 170 V CB 2.572 34.493 31.823 0.164 0.000 1.057 170 V HN 0.780 nan 8.190 nan 0.000 0.438 171 D N 1.130 121.463 120.400 -0.111 0.000 2.414 171 D HA 0.362 4.984 4.640 -0.031 0.000 0.242 171 D C -0.761 175.292 176.300 -0.411 0.000 1.129 171 D CA 0.090 53.819 54.000 -0.452 0.000 0.885 171 D CB 0.974 41.218 40.800 -0.927 0.000 1.198 171 D HN 0.291 nan 8.370 nan 0.000 0.437 172 L N 4.407 125.416 121.223 -0.357 0.000 2.296 172 L HA 0.378 4.700 4.340 -0.031 0.000 0.286 172 L C -1.376 175.274 176.870 -0.366 0.000 1.023 172 L CA -0.400 54.278 54.840 -0.271 0.000 0.812 172 L CB 0.523 42.510 42.059 -0.121 0.000 1.223 172 L HN 0.398 nan 8.230 nan 0.000 0.421 173 Y N 0.000 120.264 120.300 -0.061 0.000 2.660 173 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 173 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 173 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758