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 1usc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSYRAQGPL PGFYHYYPGV PAVVGVRVEE RVNFCPAVWN TGLSADPPLF DATA SEQUENCE GVSISPKRFT HGLLLKARRF SASFHPFGQK DLVHWLGSHS GREVDKGQAP DATA SEQUENCE HFLGHTGVPI LEGAYAAYEL ELLEVHTFGD HDLFVGRVVA VWEEEGLLDE DATA SEQUENCE KGRPKPGLAL LYYGKGLYGR PAEETFAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 2.672 123.198 120.500 0.043 0.000 2.641 2 R HA 0.660 5.000 4.340 0.000 0.000 0.269 2 R C -0.995 175.341 176.300 0.059 0.000 1.074 2 R CA 0.775 56.913 56.100 0.063 0.000 1.133 2 R CB 0.959 31.314 30.300 0.092 0.000 1.029 2 R HN 0.804 nan 8.270 nan 0.000 0.488 3 S N 2.488 118.231 115.700 0.072 0.000 2.579 3 S HA 0.612 5.083 4.470 0.000 0.000 0.272 3 S C -1.468 173.205 174.600 0.121 0.000 1.141 3 S CA -0.882 57.329 58.200 0.018 0.000 0.843 3 S CB 1.578 64.758 63.200 -0.033 0.000 1.122 3 S HN 0.699 nan 8.310 nan 0.000 0.468 4 Y N -1.285 119.016 120.300 0.002 0.000 2.624 4 Y HA 0.863 5.413 4.550 0.000 0.000 0.334 4 Y C -1.144 174.753 175.900 -0.006 0.000 1.155 4 Y CA -1.302 56.800 58.100 0.002 0.000 1.046 4 Y CB 0.648 39.116 38.460 0.012 0.000 1.316 4 Y HN 0.667 nan 8.280 nan 0.000 0.457 5 R N 1.819 122.423 120.500 0.173 0.000 2.349 5 R HA 0.736 5.076 4.340 0.000 0.000 0.299 5 R C -0.314 176.087 176.300 0.167 0.000 1.027 5 R CA -0.434 55.711 56.100 0.075 0.000 0.958 5 R CB 1.278 31.609 30.300 0.052 0.000 1.047 5 R HN 0.943 nan 8.270 nan 0.000 0.468 6 A N 2.641 125.503 122.820 0.071 0.000 2.511 6 A HA 0.083 4.403 4.320 0.000 0.000 0.242 6 A C -0.075 177.554 177.584 0.075 0.000 1.069 6 A CA 0.186 52.282 52.037 0.098 0.000 0.763 6 A CB 0.163 19.170 19.000 0.011 0.000 1.001 6 A HN 0.807 nan 8.150 nan 0.000 0.498 7 Q N 0.959 120.806 119.800 0.077 0.000 2.093 7 Q HA 0.421 4.761 4.340 0.000 0.000 0.217 7 Q C 0.509 176.523 176.000 0.024 0.000 0.785 7 Q CA 0.430 56.258 55.803 0.042 0.000 1.038 7 Q CB 1.174 29.935 28.738 0.039 0.000 1.190 7 Q HN 1.299 nan 8.270 nan 0.000 0.468 8 G N 1.312 110.124 108.800 0.020 0.000 2.334 8 G HA2 0.019 3.979 3.960 0.000 0.000 0.249 8 G HA3 0.019 3.979 3.960 0.000 0.000 0.249 8 G C -2.785 172.112 174.900 -0.006 0.000 1.327 8 G CA -1.036 44.067 45.100 0.005 0.000 0.979 8 G HN -0.005 nan 8.290 nan 0.000 0.471 9 P HA 0.382 nan 4.420 nan 0.000 0.269 9 P C 0.160 177.461 177.300 0.001 0.000 1.209 9 P CA -0.074 63.007 63.100 -0.032 0.000 0.776 9 P CB 0.550 32.250 31.700 0.000 0.000 0.876 10 L N 4.192 125.410 121.223 -0.008 0.000 2.439 10 L HA 0.105 4.445 4.340 0.000 0.000 0.269 10 L C -0.291 176.645 176.870 0.111 0.000 1.179 10 L CA -1.516 53.394 54.840 0.116 0.000 0.828 10 L CB -0.050 42.130 42.059 0.201 0.000 1.106 10 L HN 0.351 nan 8.230 nan 0.000 0.467 11 P HA -0.071 nan 4.420 nan 0.000 0.219 11 P C 0.417 177.786 177.300 0.115 0.000 1.146 11 P CA 0.868 64.007 63.100 0.066 0.000 0.808 11 P CB 0.283 31.982 31.700 -0.002 0.000 0.779 12 G N -0.737 108.162 108.800 0.165 0.000 2.753 12 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 12 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 12 G C -1.873 173.089 174.900 0.104 0.000 1.437 12 G CA -0.301 44.884 45.100 0.142 0.000 1.094 12 G HN -0.051 nan 8.290 nan 0.000 0.540 13 F N 3.501 123.139 119.950 -0.520 0.000 2.664 13 F HA 0.515 5.042 4.527 0.000 0.000 0.322 13 F C -0.557 174.807 175.800 -0.727 0.000 1.324 13 F CA -2.067 55.752 58.000 -0.301 0.000 1.154 13 F CB 0.134 39.084 39.000 -0.084 0.000 1.236 13 F HN 0.472 nan 8.300 nan 0.000 0.532 14 Y N -1.042 119.045 120.300 -0.356 0.000 2.675 14 Y HA 0.146 4.696 4.550 0.000 0.000 0.248 14 Y C 1.395 176.989 175.900 -0.511 0.000 1.161 14 Y CA -0.222 57.391 58.100 -0.812 0.000 1.203 14 Y CB -0.325 37.595 38.460 -0.899 0.000 1.262 14 Y HN 0.250 nan 8.280 nan 0.000 0.544 15 H N -1.061 117.969 119.070 -0.067 0.000 2.456 15 H HA -0.183 4.373 4.556 0.000 0.000 0.296 15 H C 1.009 176.410 175.328 0.122 0.000 1.079 15 H CA 1.961 58.055 56.048 0.077 0.000 1.322 15 H CB -0.366 29.488 29.762 0.153 0.000 1.388 15 H HN 0.612 nan 8.280 nan 0.000 0.538 16 Y N -2.741 117.706 120.300 0.246 0.000 2.468 16 Y HA 0.273 4.823 4.550 0.000 0.000 0.268 16 Y C -0.353 175.654 175.900 0.178 0.000 1.177 16 Y CA -1.230 56.958 58.100 0.146 0.000 1.265 16 Y CB -0.742 37.719 38.460 0.001 0.000 1.103 16 Y HN -0.083 nan 8.280 nan 0.000 0.522 17 Y N 3.230 123.401 120.300 -0.214 0.000 2.334 17 Y HA 0.454 5.004 4.550 0.000 0.000 0.325 17 Y C -1.497 174.391 175.900 -0.020 0.000 1.308 17 Y CA -3.116 54.910 58.100 -0.123 0.000 1.389 17 Y CB 0.081 38.446 38.460 -0.158 0.000 1.328 17 Y HN -0.002 nan 8.280 nan 0.000 0.532 18 P HA 0.466 nan 4.420 nan 0.000 0.277 18 P C -0.725 176.504 177.300 -0.118 0.000 1.271 18 P CA -0.373 62.643 63.100 -0.139 0.000 0.795 18 P CB 1.461 32.788 31.700 -0.621 0.000 1.101 19 G N -1.109 107.620 108.800 -0.119 0.000 2.690 19 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 19 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 19 G C -1.398 173.553 174.900 0.084 0.000 1.399 19 G CA -0.575 44.508 45.100 -0.028 0.000 0.890 19 G HN 0.351 nan 8.290 nan 0.000 0.485 20 V N 2.805 122.805 119.914 0.143 0.000 2.488 20 V HA 0.350 4.470 4.120 0.000 0.000 0.277 20 V C -1.631 174.636 176.094 0.289 0.000 1.046 20 V CA -0.933 61.505 62.300 0.230 0.000 0.986 20 V CB 1.423 33.389 31.823 0.239 0.000 0.989 20 V HN 0.608 nan 8.190 nan 0.000 0.475 21 P HA 0.391 nan 4.420 nan 0.000 0.293 21 P C -0.903 176.582 177.300 0.308 0.000 1.300 21 P CA -0.385 62.871 63.100 0.260 0.000 0.792 21 P CB 1.513 33.313 31.700 0.167 0.000 0.925 22 A N 4.234 127.253 122.820 0.331 0.000 2.276 22 A HA 0.369 4.689 4.320 0.000 0.000 0.300 22 A C 0.115 177.760 177.584 0.102 0.000 1.235 22 A CA -0.570 51.619 52.037 0.253 0.000 0.867 22 A CB 0.222 19.533 19.000 0.519 0.000 1.137 22 A HN 0.394 nan 8.150 nan 0.000 0.527 23 V N 4.428 124.331 119.914 -0.019 0.000 2.427 23 V HA 0.128 4.248 4.120 0.000 0.000 0.268 23 V C 0.176 176.304 176.094 0.057 0.000 1.046 23 V CA -0.178 62.133 62.300 0.017 0.000 0.970 23 V CB 1.011 32.813 31.823 -0.034 0.000 1.001 23 V HN 0.580 nan 8.190 nan 0.000 0.476 24 V N 5.296 125.274 119.914 0.106 0.000 2.385 24 V HA 0.561 4.681 4.120 0.000 0.000 0.269 24 V C 0.877 177.043 176.094 0.120 0.000 1.043 24 V CA -0.096 62.278 62.300 0.124 0.000 0.906 24 V CB 1.213 33.046 31.823 0.017 0.000 0.995 24 V HN 0.922 nan 8.190 nan 0.000 0.467 25 G N 3.329 112.208 108.800 0.131 0.000 2.379 25 G HA2 0.618 4.578 3.960 0.000 0.000 0.327 25 G HA3 0.618 4.578 3.960 0.000 0.000 0.327 25 G C -1.279 173.529 174.900 -0.153 0.000 1.145 25 G CA -0.487 44.568 45.100 -0.075 0.000 0.905 25 G HN 0.668 nan 8.290 nan 0.000 0.466 26 V N 2.524 122.236 119.914 -0.337 0.000 2.971 26 V HA 0.863 4.983 4.120 0.000 0.000 0.309 26 V C -0.948 174.975 176.094 -0.286 0.000 1.130 26 V CA -1.184 60.979 62.300 -0.228 0.000 0.964 26 V CB 2.229 33.918 31.823 -0.224 0.000 1.029 26 V HN 0.882 nan 8.190 nan 0.000 0.427 27 R N 4.099 124.488 120.500 -0.185 0.000 2.575 27 R HA 0.806 5.147 4.340 0.000 0.000 0.293 27 R C -2.334 173.904 176.300 -0.104 0.000 0.983 27 R CA -0.452 55.554 56.100 -0.157 0.000 0.887 27 R CB 2.266 32.492 30.300 -0.123 0.000 1.184 27 R HN 0.565 nan 8.270 nan 0.000 0.445 28 V N 5.283 125.140 119.914 -0.096 0.000 2.409 28 V HA 0.259 4.379 4.120 0.000 0.000 0.290 28 V C 0.316 176.386 176.094 -0.039 0.000 1.017 28 V CA -0.384 61.875 62.300 -0.069 0.000 0.841 28 V CB 1.060 32.829 31.823 -0.091 0.000 1.003 28 V HN 1.095 nan 8.190 nan 0.000 0.426 29 E N 2.417 122.603 120.200 -0.023 0.000 3.130 29 E HA -0.307 4.043 4.350 0.000 0.000 0.381 29 E C 1.111 177.708 176.600 -0.004 0.000 1.488 29 E CA 1.519 57.915 56.400 -0.008 0.000 1.362 29 E CB -0.613 29.085 29.700 -0.003 0.000 1.656 29 E HN 0.870 nan 8.360 nan 0.000 0.504 30 E N 2.140 122.342 120.200 0.003 0.000 2.400 30 E HA -0.001 4.349 4.350 0.000 0.000 0.195 30 E C 0.797 177.400 176.600 0.005 0.000 1.012 30 E CA 0.525 56.931 56.400 0.011 0.000 0.875 30 E CB 0.116 29.827 29.700 0.019 0.000 0.859 30 E HN 0.165 nan 8.360 nan 0.000 0.498 31 R N 1.163 121.660 120.500 -0.005 0.000 2.347 31 R HA 0.308 4.648 4.340 0.000 0.000 0.304 31 R C -1.015 175.239 176.300 -0.077 0.000 1.072 31 R CA -0.246 55.849 56.100 -0.010 0.000 0.980 31 R CB 0.820 31.140 30.300 0.034 0.000 0.986 31 R HN -0.095 nan 8.270 nan 0.000 0.448 32 V N 4.934 124.774 119.914 -0.122 0.000 2.628 32 V HA 0.491 4.611 4.120 0.000 0.000 0.306 32 V C -0.468 175.420 176.094 -0.343 0.000 1.045 32 V CA -0.796 61.314 62.300 -0.316 0.000 0.905 32 V CB 1.884 33.433 31.823 -0.456 0.000 0.997 32 V HN 0.876 nan 8.190 nan 0.000 0.436 33 N N 2.248 120.634 118.700 -0.523 0.000 2.329 33 N HA 0.728 5.468 4.740 0.000 0.000 0.282 33 N C -1.741 173.371 175.510 -0.665 0.000 1.198 33 N CA -0.394 52.433 53.050 -0.371 0.000 0.790 33 N CB 1.959 40.395 38.487 -0.085 0.000 1.579 33 N HN 0.410 nan 8.380 nan 0.000 0.475 34 F N 0.552 120.465 119.950 -0.061 0.000 2.588 34 F HA 0.619 5.147 4.527 0.001 0.000 0.310 34 F C -0.415 175.344 175.800 -0.069 0.000 1.082 34 F CA -0.785 57.169 58.000 -0.078 0.000 0.929 34 F CB 1.746 40.698 39.000 -0.081 0.000 1.254 34 F HN 0.611 nan 8.300 nan 0.000 0.455 35 C N 2.238 121.612 119.300 0.123 0.000 3.046 35 C HA 0.640 5.100 4.460 0.000 0.000 0.388 35 C C -3.134 171.872 174.990 0.026 0.000 1.041 35 C CA -1.901 57.137 59.018 0.034 0.000 1.241 35 C CB 1.855 29.587 27.740 -0.014 0.000 1.638 35 C HN 0.560 nan 8.230 nan 0.000 0.539 36 P HA 0.453 nan 4.420 nan 0.000 0.275 36 P C -0.502 176.812 177.300 0.022 0.000 1.228 36 P CA 0.443 63.551 63.100 0.012 0.000 0.786 36 P CB 1.377 33.063 31.700 -0.023 0.000 0.927 37 A N 2.995 125.865 122.820 0.082 0.000 2.457 37 A HA 0.306 4.626 4.320 0.000 0.000 0.283 37 A C 0.507 178.200 177.584 0.182 0.000 1.166 37 A CA -0.572 51.535 52.037 0.118 0.000 0.740 37 A CB 1.165 20.260 19.000 0.158 0.000 1.181 37 A HN 0.355 nan 8.150 nan 0.000 0.446 38 V N 2.455 122.463 119.914 0.158 0.000 3.129 38 V HA 0.046 4.166 4.120 0.000 0.000 0.259 38 V C -0.051 176.260 176.094 0.363 0.000 1.116 38 V CA 0.746 63.187 62.300 0.235 0.000 1.127 38 V CB -0.397 31.593 31.823 0.279 0.000 0.742 38 V HN 0.759 nan 8.190 nan 0.000 0.474 39 W N 3.226 124.599 121.300 0.122 0.000 2.247 39 W HA 0.401 5.061 4.660 -0.000 0.000 0.394 39 W C 0.190 176.751 176.519 0.070 0.000 0.939 39 W CA -1.087 56.308 57.345 0.082 0.000 1.548 39 W CB -0.984 28.528 29.460 0.088 0.000 1.610 39 W HN 0.610 nan 8.180 nan 0.000 0.336 40 N N 0.246 119.086 118.700 0.235 0.000 2.416 40 N HA 0.751 5.491 4.740 0.000 0.000 0.276 40 N C -1.107 174.380 175.510 -0.038 0.000 1.261 40 N CA -0.693 52.391 53.050 0.056 0.000 0.790 40 N CB 2.671 41.284 38.487 0.210 0.000 1.554 40 N HN -0.098 nan 8.380 nan 0.000 0.481 41 T N -1.037 113.336 114.554 -0.302 0.000 2.827 41 T HA 0.575 4.926 4.350 0.000 0.000 0.328 41 T C -0.715 173.893 174.700 -0.153 0.000 1.598 41 T CA -0.409 61.620 62.100 -0.118 0.000 1.043 41 T CB 0.524 69.352 68.868 -0.067 0.000 1.447 41 T HN 0.945 nan 8.240 nan 0.000 0.491 42 G N 1.254 110.138 108.800 0.141 0.000 2.527 42 G HA2 0.548 4.508 3.960 0.000 0.000 0.248 42 G HA3 0.548 4.508 3.960 0.000 0.000 0.248 42 G C 0.483 175.439 174.900 0.093 0.000 1.231 42 G CA -0.397 44.848 45.100 0.242 0.000 0.838 42 G HN 0.747 nan 8.290 nan 0.000 0.570 43 L N -0.026 121.260 121.223 0.105 0.000 3.076 43 L HA 0.338 4.678 4.340 0.000 0.000 0.271 43 L C 0.776 177.680 176.870 0.057 0.000 1.152 43 L CA 0.207 55.082 54.840 0.059 0.000 0.996 43 L CB 0.880 42.974 42.059 0.059 0.000 1.453 43 L HN 0.568 nan 8.230 nan 0.000 0.571 44 S N -1.495 114.249 115.700 0.074 0.000 2.543 44 S HA 0.642 5.112 4.470 0.000 0.000 0.274 44 S C -0.012 174.619 174.600 0.051 0.000 1.149 44 S CA 0.136 58.367 58.200 0.052 0.000 0.866 44 S CB 1.778 65.006 63.200 0.046 0.000 1.111 44 S HN 0.069 nan 8.310 nan 0.000 0.457 45 A N 2.223 125.064 122.820 0.035 0.000 1.920 45 A HA 0.388 4.708 4.320 0.000 0.000 0.209 45 A C 0.367 177.959 177.584 0.014 0.000 1.229 45 A CA 0.813 52.866 52.037 0.027 0.000 0.671 45 A CB -0.213 18.802 19.000 0.025 0.000 0.886 45 A HN 0.719 nan 8.150 nan 0.000 0.461 46 D N 0.562 120.970 120.400 0.014 0.000 2.440 46 D HA 0.440 5.080 4.640 0.000 0.000 0.252 46 D C -2.528 173.780 176.300 0.012 0.000 1.180 46 D CA -1.678 52.327 54.000 0.009 0.000 0.894 46 D CB 1.308 42.112 40.800 0.007 0.000 1.111 46 D HN 0.198 nan 8.370 nan 0.000 0.544 47 P HA 0.364 nan 4.420 nan 0.000 0.276 47 P C -2.718 174.588 177.300 0.009 0.000 1.261 47 P CA -1.535 61.569 63.100 0.008 0.000 0.800 47 P CB 0.335 32.041 31.700 0.010 0.000 1.066 48 P HA 0.243 nan 4.420 nan 0.000 0.279 48 P C -0.738 176.564 177.300 0.004 0.000 1.318 48 P CA 0.310 63.396 63.100 -0.023 0.000 0.819 48 P CB 0.392 32.038 31.700 -0.090 0.000 0.927 49 L N 4.782 126.044 121.223 0.066 0.000 2.365 49 L HA 0.603 4.944 4.340 0.000 0.000 0.273 49 L C -0.279 176.736 176.870 0.242 0.000 1.000 49 L CA -0.982 53.935 54.840 0.128 0.000 0.819 49 L CB 1.842 43.966 42.059 0.110 0.000 1.284 49 L HN 0.246 nan 8.230 nan 0.000 0.418 50 F N 0.934 120.959 119.950 0.126 0.000 2.556 50 F HA 0.800 5.327 4.527 0.000 0.000 0.314 50 F C -0.030 175.945 175.800 0.292 0.000 1.106 50 F CA -0.495 57.636 58.000 0.218 0.000 0.911 50 F CB 2.141 41.316 39.000 0.291 0.000 1.190 50 F HN 0.366 nan 8.300 nan 0.000 0.448 51 G N 3.381 111.967 108.800 -0.356 0.000 2.482 51 G HA2 0.625 4.586 3.960 0.000 0.000 0.317 51 G HA3 0.625 4.586 3.960 0.000 0.000 0.317 51 G C -1.903 172.887 174.900 -0.184 0.000 1.241 51 G CA -0.790 44.255 45.100 -0.093 0.000 0.967 51 G HN 1.095 nan 8.290 nan 0.000 0.482 52 V N -1.287 118.699 119.914 0.119 0.000 2.638 52 V HA 0.818 4.938 4.120 0.000 0.000 0.306 52 V C -0.163 176.108 176.094 0.295 0.000 1.052 52 V CA -0.999 61.406 62.300 0.175 0.000 0.885 52 V CB 1.510 33.446 31.823 0.189 0.000 0.999 52 V HN 0.750 nan 8.190 nan 0.000 0.424 53 S N 5.631 121.550 115.700 0.366 0.000 2.410 53 S HA 0.731 5.201 4.470 0.000 0.000 0.304 53 S C -0.530 174.405 174.600 0.558 0.000 1.095 53 S CA -0.605 57.901 58.200 0.510 0.000 1.089 53 S CB -0.026 63.534 63.200 0.600 0.000 0.968 53 S HN 0.627 nan 8.310 nan 0.000 0.480 54 I N 3.842 124.734 120.570 0.536 0.000 2.433 54 I HA 0.330 4.500 4.170 0.000 0.000 0.292 54 I C 0.660 176.946 176.117 0.283 0.000 1.001 54 I CA -0.613 60.905 61.300 0.364 0.000 1.119 54 I CB 1.395 39.480 38.000 0.142 0.000 1.289 54 I HN 0.596 nan 8.210 nan 0.000 0.438 55 S N 7.874 123.506 115.700 -0.114 0.000 2.564 55 S HA 0.258 4.729 4.470 0.000 0.000 0.278 55 S C -1.222 173.283 174.600 -0.158 0.000 1.333 55 S CA -0.897 57.063 58.200 -0.401 0.000 1.048 55 S CB 0.756 63.609 63.200 -0.578 0.000 0.900 55 S HN 0.493 nan 8.310 nan 0.000 0.505 56 P HA -0.061 nan 4.420 nan 0.000 0.228 56 P C 0.431 177.537 177.300 -0.324 0.000 1.151 56 P CA 0.941 63.639 63.100 -0.669 0.000 0.770 56 P CB 0.067 31.433 31.700 -0.556 0.000 0.786 57 K N -0.709 119.576 120.400 -0.192 0.000 2.366 57 K HA 0.014 4.335 4.320 0.000 0.000 0.198 57 K C 0.848 177.418 176.600 -0.051 0.000 1.044 57 K CA 0.233 56.456 56.287 -0.106 0.000 0.973 57 K CB 0.023 32.468 32.500 -0.093 0.000 0.767 57 K HN 0.117 nan 8.250 nan 0.000 0.475 58 R N 0.499 120.975 120.500 -0.040 0.000 2.490 58 R HA 0.026 4.367 4.340 0.000 0.000 0.280 58 R C 0.796 177.142 176.300 0.078 0.000 1.077 58 R CA -0.181 55.928 56.100 0.015 0.000 1.065 58 R CB -0.020 30.277 30.300 -0.005 0.000 1.003 58 R HN 0.102 nan 8.270 nan 0.000 0.470 59 F N 1.878 121.791 119.950 -0.062 0.000 2.216 59 F HA -0.222 4.305 4.527 0.000 0.000 0.300 59 F C 1.545 177.306 175.800 -0.066 0.000 1.085 59 F CA 1.654 59.619 58.000 -0.058 0.000 1.326 59 F CB 0.249 39.205 39.000 -0.072 0.000 1.027 59 F HN 0.449 nan 8.300 nan 0.000 0.497 60 T N -0.629 113.860 114.554 -0.110 0.000 2.833 60 T HA -0.264 4.087 4.350 0.000 0.000 0.269 60 T C 1.874 176.384 174.700 -0.318 0.000 1.054 60 T CA 1.506 63.448 62.100 -0.264 0.000 1.135 60 T CB -0.641 68.108 68.868 -0.198 0.000 0.869 60 T HN 0.489 nan 8.240 nan 0.000 0.466 61 H N 1.097 120.002 119.070 -0.276 0.000 2.289 61 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 61 H C 2.538 177.761 175.328 -0.175 0.000 1.091 61 H CA 2.016 57.936 56.048 -0.212 0.000 1.274 61 H CB -0.726 29.011 29.762 -0.040 0.000 1.364 61 H HN 0.433 nan 8.280 nan 0.000 0.490 62 G N 0.856 109.654 108.800 -0.004 0.000 2.422 62 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 62 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 62 G C 2.161 176.936 174.900 -0.209 0.000 1.146 62 G CA 0.736 45.796 45.100 -0.066 0.000 0.769 62 G HN 0.375 nan 8.290 nan 0.000 0.547 63 L N -0.175 120.830 121.223 -0.364 0.000 2.083 63 L HA 0.005 4.345 4.340 0.000 0.000 0.209 63 L C 2.889 179.599 176.870 -0.266 0.000 1.083 63 L CA 0.482 55.111 54.840 -0.351 0.000 0.752 63 L CB -0.417 41.366 42.059 -0.460 0.000 0.899 63 L HN 0.182 nan 8.230 nan 0.000 0.433 64 L N -0.477 120.535 121.223 -0.352 0.000 2.046 64 L HA -0.234 4.106 4.340 0.000 0.000 0.208 64 L C 2.512 179.307 176.870 -0.126 0.000 1.077 64 L CA 1.217 55.843 54.840 -0.356 0.000 0.747 64 L CB -0.430 41.104 42.059 -0.874 0.000 0.896 64 L HN 0.264 nan 8.230 nan 0.000 0.432 65 L N -0.352 120.821 121.223 -0.083 0.000 2.131 65 L HA -0.209 4.131 4.340 0.000 0.000 0.210 65 L C 2.612 179.473 176.870 -0.014 0.000 1.092 65 L CA 0.951 55.796 54.840 0.007 0.000 0.759 65 L CB -0.356 41.705 42.059 0.003 0.000 0.903 65 L HN 0.208 nan 8.230 nan 0.000 0.435 66 K N 0.508 120.878 120.400 -0.051 0.000 2.067 66 K HA 0.004 4.324 4.320 0.000 0.000 0.203 66 K C 2.033 178.617 176.600 -0.027 0.000 1.048 66 K CA 1.415 57.677 56.287 -0.042 0.000 0.954 66 K CB -0.265 32.195 32.500 -0.066 0.000 0.737 66 K HN 0.123 nan 8.250 nan 0.000 0.444 67 A N 0.451 123.247 122.820 -0.039 0.000 1.929 67 A HA -0.007 4.314 4.320 0.000 0.000 0.216 67 A C 0.490 178.094 177.584 0.033 0.000 1.176 67 A CA 1.295 53.325 52.037 -0.012 0.000 0.628 67 A CB -0.204 18.779 19.000 -0.029 0.000 0.816 67 A HN 0.396 nan 8.150 nan 0.000 0.444 68 R N -1.602 118.934 120.500 0.060 0.000 3.953 68 R HA -0.151 4.189 4.340 0.000 0.000 0.340 68 R C -0.588 175.809 176.300 0.162 0.000 1.195 68 R CA 1.408 57.577 56.100 0.115 0.000 0.929 68 R CB -2.135 28.209 30.300 0.073 0.000 1.402 68 R HN 0.761 nan 8.270 nan 0.000 0.540 69 R N -0.647 119.964 120.500 0.185 0.000 2.643 69 R HA 0.677 5.017 4.340 0.000 0.000 0.269 69 R C -0.524 175.937 176.300 0.269 0.000 1.037 69 R CA -0.603 55.593 56.100 0.160 0.000 0.894 69 R CB 1.903 32.241 30.300 0.063 0.000 1.238 69 R HN 0.054 nan 8.270 nan 0.000 0.459 70 F N -1.605 118.347 119.950 0.002 0.000 2.807 70 F HA 0.620 5.147 4.527 0.000 0.000 0.316 70 F C -1.097 174.712 175.800 0.014 0.000 1.162 70 F CA -1.093 56.889 58.000 -0.030 0.000 0.910 70 F CB 1.168 40.132 39.000 -0.060 0.000 1.314 70 F HN 0.463 nan 8.300 nan 0.000 0.454 71 S N 1.019 116.801 115.700 0.137 0.000 2.664 71 S HA 0.943 5.414 4.470 0.000 0.000 0.304 71 S C -0.943 173.744 174.600 0.144 0.000 1.099 71 S CA -0.271 57.947 58.200 0.029 0.000 1.003 71 S CB 1.678 64.854 63.200 -0.041 0.000 1.092 71 S HN 1.762 nan 8.310 nan 0.000 0.525 72 A N 1.708 124.523 122.820 -0.009 0.000 2.457 72 A HA 0.704 5.025 4.320 0.000 0.000 0.283 72 A C -0.159 177.013 177.584 -0.688 0.000 1.166 72 A CA -0.669 51.280 52.037 -0.146 0.000 0.740 72 A CB 0.709 19.753 19.000 0.072 0.000 1.181 72 A HN 1.373 nan 8.150 nan 0.000 0.446 73 S N 0.937 116.212 115.700 -0.709 0.000 2.578 73 S HA 0.906 5.376 4.470 0.000 0.000 0.301 73 S C -0.845 173.058 174.600 -1.162 0.000 1.091 73 S CA -0.557 57.111 58.200 -0.887 0.000 1.032 73 S CB 1.012 63.970 63.200 -0.402 0.000 1.064 73 S HN 0.424 nan 8.310 nan 0.000 0.508 74 F N 1.231 120.837 119.950 -0.573 0.000 2.477 74 F HA 0.466 4.993 4.527 0.000 0.000 0.335 74 F C 0.733 175.777 175.800 -1.260 0.000 1.130 74 F CA -0.652 56.960 58.000 -0.647 0.000 0.948 74 F CB 1.389 40.056 39.000 -0.554 0.000 1.154 74 F HN 0.586 nan 8.300 nan 0.000 0.439 75 H N 2.771 121.601 119.070 -0.400 0.000 2.573 75 H HA 0.366 4.922 4.556 0.000 0.000 0.351 75 H C -2.465 172.941 175.328 0.131 0.000 1.163 75 H CA -1.808 54.092 56.048 -0.247 0.000 1.205 75 H CB 2.219 31.905 29.762 -0.126 0.000 1.605 75 H HN 0.278 nan 8.280 nan 0.000 0.525 76 P HA -0.065 nan 4.420 nan 0.000 0.272 76 P C 0.906 178.305 177.300 0.166 0.000 1.223 76 P CA -0.172 63.107 63.100 0.298 0.000 0.784 76 P CB 0.535 32.297 31.700 0.103 0.000 0.923 77 F N 0.725 120.790 119.950 0.191 0.000 2.307 77 F HA 0.012 4.539 4.527 0.000 0.000 0.301 77 F C 1.992 177.842 175.800 0.083 0.000 1.076 77 F CA 1.193 59.277 58.000 0.140 0.000 1.383 77 F CB -1.895 37.185 39.000 0.134 0.000 1.055 77 F HN 0.304 nan 8.300 nan 0.000 0.526 78 G N -0.029 108.432 108.800 -0.564 0.000 2.498 78 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 78 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 78 G C 1.354 176.179 174.900 -0.124 0.000 1.119 78 G CA 0.427 45.307 45.100 -0.366 0.000 0.766 78 G HN 0.557 nan 8.290 nan 0.000 0.552 79 Q N -0.004 119.754 119.800 -0.071 0.000 2.212 79 Q HA 0.102 4.442 4.340 0.000 0.000 0.213 79 Q C 2.034 177.986 176.000 -0.080 0.000 0.874 79 Q CA -0.123 55.640 55.803 -0.066 0.000 0.965 79 Q CB 0.280 28.984 28.738 -0.057 0.000 1.074 79 Q HN 0.703 nan 8.270 nan 0.000 0.473 80 K N -0.151 120.208 120.400 -0.068 0.000 2.113 80 K HA -0.216 4.104 4.320 0.000 0.000 0.208 80 K C 0.589 177.041 176.600 -0.246 0.000 1.047 80 K CA 1.758 57.915 56.287 -0.217 0.000 0.928 80 K CB -0.003 32.376 32.500 -0.202 0.000 0.716 80 K HN 0.006 nan 8.250 nan 0.000 0.446 81 D N 1.175 121.507 120.400 -0.112 0.000 2.117 81 D HA -0.135 4.505 4.640 0.000 0.000 0.197 81 D C 1.906 178.230 176.300 0.040 0.000 0.987 81 D CA 0.896 54.881 54.000 -0.025 0.000 0.829 81 D CB -0.254 40.536 40.800 -0.017 0.000 0.961 81 D HN 0.173 nan 8.370 nan 0.000 0.460 82 L N 0.435 121.642 121.223 -0.027 0.000 2.056 82 L HA -0.103 4.237 4.340 0.000 0.000 0.207 82 L C 2.125 179.018 176.870 0.039 0.000 1.078 82 L CA 1.291 56.127 54.840 -0.006 0.000 0.749 82 L CB -0.467 41.521 42.059 -0.118 0.000 0.901 82 L HN -0.113 nan 8.230 nan 0.000 0.433 83 V N -0.225 119.651 119.914 -0.063 0.000 2.343 83 V HA -0.337 3.783 4.120 0.000 0.000 0.247 83 V C 2.634 178.752 176.094 0.040 0.000 1.051 83 V CA 2.110 64.375 62.300 -0.059 0.000 1.036 83 V CB -1.042 30.736 31.823 -0.074 0.000 0.654 83 V HN 0.669 nan 8.190 nan 0.000 0.451 84 H N -2.112 116.925 119.070 -0.055 0.000 2.353 84 H HA -0.260 4.296 4.556 0.000 0.000 0.300 84 H C 2.202 177.604 175.328 0.124 0.000 1.090 84 H CA 2.292 58.374 56.048 0.056 0.000 1.327 84 H CB -0.034 29.738 29.762 0.016 0.000 1.383 84 H HN 0.588 nan 8.280 nan 0.000 0.508 85 W N 1.725 123.011 121.300 -0.023 0.000 2.355 85 W HA -0.178 4.482 4.660 0.000 0.000 0.309 85 W C 2.229 178.775 176.519 0.045 0.000 1.206 85 W CA 1.429 58.796 57.345 0.035 0.000 1.284 85 W CB -0.582 28.907 29.460 0.048 0.000 1.145 85 W HN 0.117 nan 8.180 nan 0.000 0.502 86 L N 0.091 121.378 121.223 0.106 0.000 2.191 86 L HA -0.059 4.281 4.340 0.000 0.000 0.212 86 L C 2.334 179.108 176.870 -0.161 0.000 1.103 86 L CA 1.325 56.135 54.840 -0.051 0.000 0.769 86 L CB -1.194 40.906 42.059 0.068 0.000 0.908 86 L HN 0.231 nan 8.230 nan 0.000 0.438 87 G N -1.652 107.043 108.800 -0.176 0.000 3.189 87 G HA2 0.012 3.973 3.960 0.000 0.000 0.225 87 G HA3 0.012 3.973 3.960 0.000 0.000 0.225 87 G C 1.089 175.801 174.900 -0.313 0.000 1.159 87 G CA 0.591 45.572 45.100 -0.199 0.000 0.763 87 G HN 0.425 nan 8.290 nan 0.000 0.549 88 S N -1.131 114.286 115.700 -0.471 0.000 2.666 88 S HA 0.339 4.809 4.470 0.000 0.000 0.239 88 S C 0.139 174.179 174.600 -0.933 0.000 1.031 88 S CA -0.544 57.272 58.200 -0.642 0.000 1.015 88 S CB 0.304 63.048 63.200 -0.761 0.000 0.981 88 S HN 0.277 nan 8.310 nan 0.000 0.547 89 H N 0.700 119.493 119.070 -0.461 0.000 2.961 89 H HA 0.610 5.166 4.556 0.000 0.000 0.371 89 H C -1.203 173.915 175.328 -0.350 0.000 1.190 89 H CA -0.545 55.231 56.048 -0.454 0.000 1.138 89 H CB 1.921 31.234 29.762 -0.749 0.000 1.816 89 H HN 0.230 nan 8.280 nan 0.000 0.551 90 S N -0.061 115.549 115.700 -0.150 0.000 2.593 90 S HA 0.372 4.843 4.470 0.000 0.000 0.297 90 S C 1.275 175.752 174.600 -0.205 0.000 1.112 90 S CA 0.014 58.129 58.200 -0.142 0.000 1.043 90 S CB 1.178 64.306 63.200 -0.120 0.000 1.054 90 S HN 0.802 nan 8.310 nan 0.000 0.516 91 G N 2.423 111.090 108.800 -0.221 0.000 2.625 91 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 91 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 91 G C 1.293 175.654 174.900 -0.898 0.000 1.132 91 G CA 0.154 44.987 45.100 -0.445 0.000 0.782 91 G HN 0.777 nan 8.290 nan 0.000 0.538 92 R N -0.233 119.822 120.500 -0.742 0.000 2.189 92 R HA 0.044 4.385 4.340 0.000 0.000 0.218 92 R C 1.728 177.834 176.300 -0.324 0.000 1.074 92 R CA 1.131 56.885 56.100 -0.577 0.000 0.991 92 R CB 0.081 30.193 30.300 -0.313 0.000 0.883 92 R HN 0.416 nan 8.270 nan 0.000 0.457 93 E N -0.704 119.347 120.200 -0.247 0.000 2.541 93 E HA 0.122 4.472 4.350 0.000 0.000 0.219 93 E C -0.655 175.875 176.600 -0.117 0.000 0.922 93 E CA -0.096 56.216 56.400 -0.147 0.000 1.095 93 E CB 1.783 31.426 29.700 -0.095 0.000 1.112 93 E HN -0.113 nan 8.360 nan 0.000 0.516 94 V N 1.144 120.974 119.914 -0.141 0.000 2.969 94 V HA 0.185 4.306 4.120 0.000 0.000 0.304 94 V C -1.969 174.094 176.094 -0.052 0.000 1.192 94 V CA -0.944 61.313 62.300 -0.071 0.000 0.962 94 V CB 2.206 33.990 31.823 -0.065 0.000 1.045 94 V HN -0.032 nan 8.190 nan 0.000 0.428 95 D N 4.643 125.051 120.400 0.014 0.000 2.402 95 D HA 0.252 4.892 4.640 0.000 0.000 0.235 95 D C 0.917 177.295 176.300 0.129 0.000 1.226 95 D CA 0.157 54.181 54.000 0.040 0.000 0.918 95 D CB 1.029 41.853 40.800 0.041 0.000 1.043 95 D HN 0.570 nan 8.370 nan 0.000 0.506 96 K N 1.819 122.300 120.400 0.136 0.000 2.525 96 K HA 0.048 4.369 4.320 0.000 0.000 0.192 96 K C 1.747 178.520 176.600 0.289 0.000 1.029 96 K CA 0.278 56.732 56.287 0.278 0.000 1.029 96 K CB 0.401 33.040 32.500 0.232 0.000 0.814 96 K HN 0.427 nan 8.250 nan 0.000 0.503 97 G N 0.785 109.670 108.800 0.142 0.000 2.679 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.212 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.212 97 G C 1.222 176.263 174.900 0.234 0.000 1.137 97 G CA 0.144 45.298 45.100 0.090 0.000 0.787 97 G HN 0.167 nan 8.290 nan 0.000 0.534 98 Q N 0.189 120.114 119.800 0.209 0.000 2.425 98 Q HA 0.278 4.619 4.340 0.000 0.000 0.204 98 Q C 1.355 177.452 176.000 0.161 0.000 0.933 98 Q CA 0.111 56.017 55.803 0.172 0.000 0.939 98 Q CB 0.049 28.843 28.738 0.092 0.000 1.044 98 Q HN 0.412 nan 8.270 nan 0.000 0.513 99 A N 2.789 125.731 122.820 0.203 0.000 2.477 99 A HA 0.299 4.620 4.320 0.000 0.000 0.246 99 A C -2.116 175.561 177.584 0.154 0.000 1.078 99 A CA -1.011 51.079 52.037 0.087 0.000 0.770 99 A CB -0.245 18.765 19.000 0.017 0.000 1.011 99 A HN -0.025 nan 8.150 nan 0.000 0.494 100 P HA 0.085 nan 4.420 nan 0.000 0.260 100 P C -0.354 176.988 177.300 0.070 0.000 1.185 100 P CA 1.115 64.229 63.100 0.023 0.000 0.763 100 P CB 0.150 31.832 31.700 -0.030 0.000 0.776 101 H N 1.572 120.650 119.070 0.013 0.000 2.948 101 H HA 0.597 5.153 4.556 0.000 0.000 0.315 101 H C -1.408 173.973 175.328 0.088 0.000 1.360 101 H CA -0.943 55.107 56.048 0.003 0.000 1.125 101 H CB 0.787 30.605 29.762 0.094 0.000 1.844 101 H HN 0.314 nan 8.280 nan 0.000 0.529 102 F N -0.293 119.627 119.950 -0.049 0.000 2.629 102 F HA 0.704 5.232 4.527 0.000 0.000 0.316 102 F C -1.782 173.990 175.800 -0.046 0.000 1.081 102 F CA -1.408 56.505 58.000 -0.146 0.000 0.954 102 F CB 1.410 40.278 39.000 -0.221 0.000 1.337 102 F HN 0.382 nan 8.300 nan 0.000 0.474 103 L N 2.218 123.510 121.223 0.114 0.000 2.307 103 L HA 0.662 5.002 4.340 0.000 0.000 0.282 103 L C 0.758 177.662 176.870 0.057 0.000 1.051 103 L CA -0.771 54.081 54.840 0.020 0.000 0.804 103 L CB 1.309 43.411 42.059 0.071 0.000 1.197 103 L HN 1.026 nan 8.230 nan 0.000 0.431 104 G N -0.052 108.717 108.800 -0.051 0.000 2.588 104 G HA2 0.092 4.052 3.960 0.000 0.000 0.278 104 G HA3 0.092 4.052 3.960 0.000 0.000 0.278 104 G C 0.790 175.792 174.900 0.170 0.000 1.307 104 G CA -0.310 44.846 45.100 0.093 0.000 1.016 104 G HN 0.740 nan 8.290 nan 0.000 0.503 105 H N -0.710 118.620 119.070 0.433 0.000 2.422 105 H HA -0.123 4.433 4.556 0.000 0.000 0.298 105 H C 2.558 177.982 175.328 0.160 0.000 1.098 105 H CA 1.955 58.158 56.048 0.259 0.000 1.315 105 H CB -0.303 29.581 29.762 0.204 0.000 1.382 105 H HN 0.520 nan 8.280 nan 0.000 0.523 106 T N -3.551 111.151 114.554 0.246 0.000 3.122 106 T HA 0.341 4.691 4.350 0.000 0.000 0.250 106 T C 1.636 176.393 174.700 0.096 0.000 1.067 106 T CA 0.561 62.749 62.100 0.146 0.000 0.966 106 T CB 0.278 69.214 68.868 0.114 0.000 1.002 106 T HN 0.497 nan 8.240 nan 0.000 0.542 107 G N 1.250 110.107 108.800 0.094 0.000 2.176 107 G HA2 -0.249 3.712 3.960 0.000 0.000 0.253 107 G HA3 -0.249 3.712 3.960 0.000 0.000 0.253 107 G C 0.165 175.075 174.900 0.017 0.000 0.979 107 G CA 0.004 45.137 45.100 0.055 0.000 0.641 107 G HN 1.448 nan 8.290 nan 0.000 0.530 108 V N -0.909 119.009 119.914 0.005 0.000 2.686 108 V HA 0.697 4.817 4.120 0.000 0.000 0.295 108 V C -1.490 174.544 176.094 -0.100 0.000 1.055 108 V CA -1.788 60.487 62.300 -0.040 0.000 1.050 108 V CB 1.294 33.101 31.823 -0.027 0.000 0.984 108 V HN 0.227 nan 8.190 nan 0.000 0.482 109 P HA 0.485 nan 4.420 nan 0.000 0.286 109 P C -0.814 176.418 177.300 -0.113 0.000 1.269 109 P CA -0.161 62.862 63.100 -0.128 0.000 0.787 109 P CB 1.105 32.620 31.700 -0.307 0.000 0.920 110 I N 3.869 124.231 120.570 -0.347 0.000 2.418 110 I HA 0.202 4.372 4.170 0.000 0.000 0.287 110 I C 0.456 176.323 176.117 -0.418 0.000 1.008 110 I CA -1.298 59.680 61.300 -0.537 0.000 1.104 110 I CB 1.858 39.089 38.000 -1.281 0.000 1.264 110 I HN 0.190 nan 8.210 nan 0.000 0.438 111 L N 7.069 128.130 121.223 -0.271 0.000 2.513 111 L HA 0.105 4.445 4.340 0.000 0.000 0.272 111 L C 0.491 177.305 176.870 -0.094 0.000 1.187 111 L CA 0.627 55.232 54.840 -0.391 0.000 0.895 111 L CB 0.059 41.742 42.059 -0.628 0.000 1.147 111 L HN 0.517 nan 8.230 nan 0.000 0.483 112 E N 3.490 123.671 120.200 -0.032 0.000 2.398 112 E HA 0.358 4.708 4.350 0.000 0.000 0.263 112 E C 0.907 177.557 176.600 0.084 0.000 1.046 112 E CA 0.774 57.224 56.400 0.083 0.000 0.908 112 E CB 0.422 30.164 29.700 0.071 0.000 0.963 112 E HN 0.914 nan 8.360 nan 0.000 0.431 113 G N 1.356 110.204 108.800 0.080 0.000 2.195 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 113 G C 0.314 175.228 174.900 0.023 0.000 0.990 113 G CA -0.132 45.011 45.100 0.073 0.000 0.639 113 G HN 0.782 nan 8.290 nan 0.000 0.514 114 A N 0.090 122.808 122.820 -0.171 0.000 2.445 114 A HA 0.610 4.931 4.320 0.000 0.000 0.242 114 A C 0.917 178.361 177.584 -0.233 0.000 1.075 114 A CA 0.790 52.464 52.037 -0.604 0.000 0.777 114 A CB 0.082 18.550 19.000 -0.886 0.000 1.013 114 A HN 1.409 nan 8.150 nan 0.000 0.493 115 Y N -0.336 119.899 120.300 -0.108 0.000 2.517 115 Y HA 0.550 5.100 4.550 0.000 0.000 0.281 115 Y C 0.563 176.479 175.900 0.028 0.000 1.125 115 Y CA -0.275 57.819 58.100 -0.010 0.000 1.283 115 Y CB -0.401 38.065 38.460 0.010 0.000 1.042 115 Y HN 0.827 nan 8.280 nan 0.000 0.547 116 A N 0.067 122.875 122.820 -0.020 0.000 2.605 116 A HA 0.891 5.212 4.320 0.000 0.000 0.294 116 A C -1.437 176.118 177.584 -0.047 0.000 1.062 116 A CA -0.359 51.738 52.037 0.100 0.000 0.682 116 A CB 0.764 19.901 19.000 0.229 0.000 1.278 116 A HN 0.856 nan 8.150 nan 0.000 0.410 117 A N 0.276 123.109 122.820 0.021 0.000 2.604 117 A HA 0.764 5.084 4.320 0.000 0.000 0.295 117 A C -1.696 175.957 177.584 0.115 0.000 1.067 117 A CA -0.408 51.554 52.037 -0.125 0.000 0.683 117 A CB 0.776 19.689 19.000 -0.146 0.000 1.281 117 A HN 1.052 nan 8.150 nan 0.000 0.407 118 Y N 0.477 120.807 120.300 0.050 0.000 2.429 118 Y HA 0.508 5.058 4.550 0.000 0.000 0.342 118 Y C 0.358 176.272 175.900 0.023 0.000 1.004 118 Y CA -0.748 57.394 58.100 0.070 0.000 1.075 118 Y CB 2.151 40.599 38.460 -0.020 0.000 1.214 118 Y HN 0.657 nan 8.280 nan 0.000 0.455 119 E N 3.596 123.943 120.200 0.245 0.000 2.156 119 E HA 0.455 4.805 4.350 0.000 0.000 0.279 119 E C -1.493 175.087 176.600 -0.034 0.000 0.965 119 E CA -0.639 55.822 56.400 0.102 0.000 0.789 119 E CB 1.774 31.600 29.700 0.211 0.000 1.098 119 E HN 0.385 nan 8.360 nan 0.000 0.397 120 L N 1.952 123.026 121.223 -0.247 0.000 2.354 120 L HA 0.399 4.739 4.340 0.000 0.000 0.269 120 L C -0.132 176.552 176.870 -0.309 0.000 1.005 120 L CA -0.627 53.990 54.840 -0.371 0.000 0.819 120 L CB 1.880 43.485 42.059 -0.758 0.000 1.311 120 L HN 0.463 nan 8.230 nan 0.000 0.423 121 E N 1.688 121.807 120.200 -0.136 0.000 2.151 121 E HA 0.347 4.697 4.350 0.000 0.000 0.275 121 E C -1.229 175.414 176.600 0.072 0.000 0.936 121 E CA -1.058 55.334 56.400 -0.014 0.000 0.777 121 E CB 1.621 31.329 29.700 0.013 0.000 1.108 121 E HN 0.465 nan 8.360 nan 0.000 0.401 122 L N 5.647 126.983 121.223 0.190 0.000 2.477 122 L HA 0.032 4.372 4.340 0.000 0.000 0.272 122 L C 0.169 177.140 176.870 0.168 0.000 1.157 122 L CA 0.481 55.499 54.840 0.298 0.000 0.889 122 L CB 0.800 43.062 42.059 0.338 0.000 1.158 122 L HN 0.776 nan 8.230 nan 0.000 0.473 123 L N 4.119 125.439 121.223 0.161 0.000 2.262 123 L HA 0.415 4.755 4.340 0.000 0.000 0.197 123 L C 0.318 177.226 176.870 0.063 0.000 1.073 123 L CA 1.008 55.908 54.840 0.100 0.000 0.800 123 L CB 0.081 42.203 42.059 0.105 0.000 0.987 123 L HN 0.785 nan 8.230 nan 0.000 0.470 124 E N -1.645 118.591 120.200 0.059 0.000 2.413 124 E HA 0.573 4.923 4.350 0.000 0.000 0.277 124 E C -1.697 174.803 176.600 -0.165 0.000 0.958 124 E CA -0.776 55.588 56.400 -0.060 0.000 0.779 124 E CB 2.758 32.470 29.700 0.019 0.000 1.278 124 E HN -0.214 nan 8.360 nan 0.000 0.456 125 V N 1.844 121.498 119.914 -0.432 0.000 2.577 125 V HA 0.381 4.501 4.120 0.000 0.000 0.303 125 V C -1.021 174.621 176.094 -0.754 0.000 1.042 125 V CA -0.797 61.151 62.300 -0.586 0.000 0.872 125 V CB 1.694 33.107 31.823 -0.684 0.000 0.998 125 V HN 0.615 nan 8.190 nan 0.000 0.423 126 H N 1.675 120.497 119.070 -0.414 0.000 2.667 126 H HA 0.405 4.962 4.556 0.001 0.000 0.353 126 H C -0.530 174.333 175.328 -0.776 0.000 1.072 126 H CA -0.473 55.237 56.048 -0.563 0.000 1.214 126 H CB 2.414 31.807 29.762 -0.615 0.000 1.600 126 H HN 0.528 nan 8.280 nan 0.000 0.527 127 T N 4.425 118.659 114.554 -0.533 0.000 2.780 127 T HA 0.296 4.646 4.350 0.000 0.000 0.294 127 T C -0.027 174.376 174.700 -0.496 0.000 0.949 127 T CA -0.038 61.836 62.100 -0.377 0.000 1.074 127 T CB -0.237 68.531 68.868 -0.167 0.000 0.910 127 T HN 0.293 nan 8.240 nan 0.000 0.501 128 F N 2.468 122.476 119.950 0.097 0.000 2.646 128 F HA 0.501 5.029 4.527 0.001 0.000 0.364 128 F C 1.196 177.059 175.800 0.105 0.000 1.137 128 F CA -0.650 57.395 58.000 0.076 0.000 1.085 128 F CB 1.125 40.157 39.000 0.055 0.000 1.331 128 F HN 0.911 nan 8.300 nan 0.000 0.472 129 G N 3.110 112.047 108.800 0.229 0.000 2.583 129 G HA2 -0.419 3.541 3.960 0.000 0.000 0.292 129 G HA3 -0.419 3.541 3.960 0.000 0.000 0.292 129 G C 0.503 175.519 174.900 0.194 0.000 1.203 129 G CA 0.674 45.883 45.100 0.181 0.000 0.987 129 G HN 0.758 nan 8.290 nan 0.000 0.554 130 D N 0.634 121.192 120.400 0.262 0.000 2.319 130 D HA 0.356 4.996 4.640 0.000 0.000 0.230 130 D C 0.709 177.204 176.300 0.324 0.000 1.094 130 D CA 0.658 54.813 54.000 0.259 0.000 0.856 130 D CB -0.054 40.894 40.800 0.246 0.000 0.915 130 D HN 0.669 nan 8.370 nan 0.000 0.517 131 H N -0.837 118.383 119.070 0.251 0.000 2.895 131 H HA 0.511 5.068 4.556 0.000 0.000 0.373 131 H C -1.156 174.322 175.328 0.250 0.000 1.174 131 H CA -0.842 55.387 56.048 0.301 0.000 1.144 131 H CB 1.479 31.533 29.762 0.486 0.000 1.793 131 H HN -0.154 nan 8.280 nan 0.000 0.551 132 D N 1.442 122.059 120.400 0.361 0.000 2.217 132 D HA 0.185 4.825 4.640 0.000 0.000 0.243 132 D C -0.626 175.774 176.300 0.167 0.000 1.054 132 D CA -0.669 53.413 54.000 0.137 0.000 0.838 132 D CB 2.059 42.887 40.800 0.046 0.000 1.162 132 D HN 0.189 nan 8.370 nan 0.000 0.472 133 L N 3.250 124.513 121.223 0.067 0.000 2.278 133 L HA 0.371 4.711 4.340 0.000 0.000 0.287 133 L C -1.182 175.671 176.870 -0.029 0.000 1.072 133 L CA -0.116 54.839 54.840 0.191 0.000 0.819 133 L CB -0.138 42.144 42.059 0.372 0.000 1.176 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 F N 5.172 125.162 119.950 0.067 0.000 2.371 134 F HA 0.388 4.916 4.527 0.000 0.000 0.363 134 F C 0.092 175.983 175.800 0.151 0.000 1.122 134 F CA -0.564 57.448 58.000 0.020 0.000 1.129 134 F CB 1.228 40.122 39.000 -0.177 0.000 1.173 134 F HN 0.116 nan 8.300 nan 0.000 0.489 135 V N 3.777 123.860 119.914 0.281 0.000 2.364 135 V HA 0.600 4.720 4.120 0.000 0.000 0.272 135 V C 0.475 176.775 176.094 0.344 0.000 1.036 135 V CA -0.588 61.885 62.300 0.287 0.000 0.880 135 V CB 0.891 32.844 31.823 0.216 0.000 0.991 135 V HN 0.853 nan 8.190 nan 0.000 0.460 136 G N 4.021 113.063 108.800 0.404 0.000 2.432 136 G HA2 0.619 4.579 3.960 0.000 0.000 0.331 136 G HA3 0.619 4.579 3.960 0.000 0.000 0.331 136 G C -0.737 174.255 174.900 0.153 0.000 1.170 136 G CA -0.862 44.410 45.100 0.286 0.000 0.943 136 G HN 0.659 nan 8.290 nan 0.000 0.483 137 R N 1.697 122.236 120.500 0.065 0.000 2.265 137 R HA 0.424 4.765 4.340 0.000 0.000 0.319 137 R C -0.674 175.605 176.300 -0.035 0.000 1.006 137 R CA -0.519 55.598 56.100 0.027 0.000 0.880 137 R CB 1.246 31.561 30.300 0.026 0.000 1.077 137 R HN 0.251 nan 8.270 nan 0.000 0.454 138 V N 6.562 126.429 119.914 -0.077 0.000 2.446 138 V HA -0.017 4.104 4.120 0.000 0.000 0.276 138 V C 1.247 177.291 176.094 -0.083 0.000 1.030 138 V CA 0.127 62.336 62.300 -0.150 0.000 1.033 138 V CB 1.053 32.658 31.823 -0.362 0.000 0.993 138 V HN 0.802 nan 8.190 nan 0.000 0.477 139 V N 1.943 121.835 119.914 -0.038 0.000 3.635 139 V HA 0.759 4.879 4.120 0.000 0.000 0.266 139 V C 0.594 176.703 176.094 0.024 0.000 1.316 139 V CA 0.642 62.938 62.300 -0.006 0.000 1.060 139 V CB 0.142 31.971 31.823 0.011 0.000 0.820 139 V HN 0.890 nan 8.190 nan 0.000 0.447 140 A N -0.279 122.582 122.820 0.068 0.000 2.574 140 A HA 0.819 5.139 4.320 0.000 0.000 0.297 140 A C -1.257 176.434 177.584 0.178 0.000 1.062 140 A CA -0.407 51.696 52.037 0.111 0.000 0.686 140 A CB 2.169 21.318 19.000 0.247 0.000 1.285 140 A HN 0.445 nan 8.150 nan 0.000 0.403 141 V N 0.511 120.478 119.914 0.089 0.000 2.656 141 V HA 0.625 4.745 4.120 0.000 0.000 0.307 141 V C -1.290 174.810 176.094 0.009 0.000 1.051 141 V CA -0.366 62.056 62.300 0.203 0.000 0.893 141 V CB 1.619 33.550 31.823 0.180 0.000 0.999 141 V HN 0.879 nan 8.190 nan 0.000 0.426 142 W N 2.041 123.451 121.300 0.183 0.000 2.632 142 W HA 0.751 5.411 4.660 0.000 0.000 0.328 142 W C -0.032 176.554 176.519 0.113 0.000 1.044 142 W CA -0.347 57.087 57.345 0.148 0.000 1.225 142 W CB 1.591 31.157 29.460 0.177 0.000 1.396 142 W HN 0.479 nan 8.180 nan 0.000 0.499 143 E N 1.313 121.680 120.200 0.278 0.000 2.331 143 E HA 0.219 4.569 4.350 0.000 0.000 0.275 143 E C -1.405 175.301 176.600 0.175 0.000 0.895 143 E CA -1.261 55.260 56.400 0.201 0.000 0.753 143 E CB 2.546 32.326 29.700 0.135 0.000 1.216 143 E HN 0.170 nan 8.360 nan 0.000 0.434 144 E N 2.198 122.496 120.200 0.163 0.000 2.042 144 E HA 0.107 4.457 4.350 0.000 0.000 0.260 144 E C -0.121 176.536 176.600 0.094 0.000 0.975 144 E CA -0.032 56.444 56.400 0.125 0.000 0.799 144 E CB 0.332 30.109 29.700 0.129 0.000 1.131 144 E HN 0.424 nan 8.360 nan 0.000 0.423 145 E N 2.125 122.367 120.200 0.070 0.000 2.149 145 E HA -0.266 4.085 4.350 0.000 0.000 0.215 145 E C 1.694 178.315 176.600 0.035 0.000 1.055 145 E CA 1.931 58.359 56.400 0.046 0.000 0.870 145 E CB -0.403 29.316 29.700 0.032 0.000 0.764 145 E HN 0.627 nan 8.360 nan 0.000 0.463 146 G N -0.464 108.356 108.800 0.033 0.000 2.625 146 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 146 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 146 G C 1.014 175.926 174.900 0.020 0.000 1.132 146 G CA 0.368 45.481 45.100 0.022 0.000 0.782 146 G HN 0.170 nan 8.290 nan 0.000 0.538 147 L N -0.450 120.792 121.223 0.033 0.000 2.766 147 L HA 0.451 4.791 4.340 0.000 0.000 0.242 147 L C 0.184 177.034 176.870 -0.033 0.000 1.136 147 L CA -0.072 54.778 54.840 0.017 0.000 0.933 147 L CB 0.256 42.363 42.059 0.080 0.000 1.241 147 L HN 0.039 nan 8.230 nan 0.000 0.522 148 L N -0.396 120.821 121.223 -0.009 0.000 2.323 148 L HA 0.428 4.768 4.340 0.000 0.000 0.265 148 L C -0.560 176.296 176.870 -0.023 0.000 1.012 148 L CA -1.030 53.793 54.840 -0.029 0.000 0.820 148 L CB 1.792 43.863 42.059 0.020 0.000 1.334 148 L HN -0.014 nan 8.230 nan 0.000 0.427 149 D N -0.809 119.571 120.400 -0.032 0.000 2.506 149 D HA 0.023 4.663 4.640 0.000 0.000 0.272 149 D C 0.676 176.972 176.300 -0.007 0.000 1.214 149 D CA -0.514 53.473 54.000 -0.021 0.000 1.067 149 D CB 0.587 41.370 40.800 -0.028 0.000 1.117 149 D HN 0.632 nan 8.370 nan 0.000 0.578 150 E N -0.816 119.381 120.200 -0.005 0.000 2.219 150 E HA -0.207 4.143 4.350 0.000 0.000 0.198 150 E C 0.944 177.547 176.600 0.006 0.000 0.998 150 E CA 1.049 57.449 56.400 0.000 0.000 0.818 150 E CB 0.080 29.779 29.700 -0.001 0.000 0.741 150 E HN 0.335 nan 8.360 nan 0.000 0.477 151 K N -1.324 119.079 120.400 0.005 0.000 2.372 151 K HA 0.147 4.467 4.320 0.000 0.000 0.200 151 K C 0.578 177.190 176.600 0.019 0.000 1.022 151 K CA 0.421 56.715 56.287 0.012 0.000 1.125 151 K CB 1.097 33.603 32.500 0.010 0.000 0.855 151 K HN 0.221 nan 8.250 nan 0.000 0.524 152 G N 1.991 110.803 108.800 0.019 0.000 2.132 152 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 152 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 152 G C -0.225 174.686 174.900 0.019 0.000 0.989 152 G CA -0.138 44.983 45.100 0.034 0.000 0.676 152 G HN 0.217 nan 8.290 nan 0.000 0.522 153 R N 0.920 121.410 120.500 -0.017 0.000 2.536 153 R HA 0.586 4.926 4.340 0.000 0.000 0.279 153 R C -2.071 174.144 176.300 -0.142 0.000 1.001 153 R CA -1.808 54.257 56.100 -0.058 0.000 1.027 153 R CB 1.145 31.417 30.300 -0.046 0.000 1.096 153 R HN 0.113 nan 8.270 nan 0.000 0.502 154 P HA -0.047 nan 4.420 nan 0.000 0.268 154 P C -0.854 176.286 177.300 -0.266 0.000 1.205 154 P CA 0.025 62.790 63.100 -0.559 0.000 0.771 154 P CB 0.556 31.644 31.700 -1.020 0.000 0.858 155 K N 2.970 123.248 120.400 -0.203 0.000 2.397 155 K HA 0.094 4.414 4.320 0.000 0.000 0.265 155 K C -2.072 174.490 176.600 -0.063 0.000 0.982 155 K CA -1.447 54.783 56.287 -0.095 0.000 0.931 155 K CB -1.178 31.288 32.500 -0.056 0.000 0.943 155 K HN 0.360 nan 8.250 nan 0.000 0.501 156 P HA -0.100 nan 4.420 nan 0.000 0.257 156 P C 0.486 177.800 177.300 0.023 0.000 1.162 156 P CA 1.251 64.345 63.100 -0.010 0.000 0.762 156 P CB 0.056 31.747 31.700 -0.016 0.000 0.753 157 G N 2.551 111.370 108.800 0.033 0.000 2.155 157 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 157 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 157 G C 0.553 175.560 174.900 0.179 0.000 0.983 157 G CA 0.265 45.402 45.100 0.062 0.000 0.676 157 G HN 0.555 nan 8.290 nan 0.000 0.528 158 L N 0.538 121.855 121.223 0.156 0.000 2.298 158 L HA 0.761 5.101 4.340 0.000 0.000 0.209 158 L C 2.079 179.140 176.870 0.318 0.000 1.084 158 L CA 1.644 56.632 54.840 0.246 0.000 0.816 158 L CB -0.359 41.704 42.059 0.008 0.000 0.967 158 L HN 0.730 nan 8.230 nan 0.000 0.460 159 A N 0.323 123.248 122.820 0.175 0.000 2.531 159 A HA 0.247 4.568 4.320 0.000 0.000 0.236 159 A C -0.248 177.557 177.584 0.368 0.000 1.062 159 A CA -0.134 52.078 52.037 0.292 0.000 0.760 159 A CB -0.347 18.764 19.000 0.184 0.000 0.995 159 A HN 0.300 nan 8.150 nan 0.000 0.501 160 L N 3.234 124.710 121.223 0.422 0.000 2.290 160 L HA 0.548 4.889 4.340 0.000 0.000 0.284 160 L C -0.549 176.511 176.870 0.317 0.000 1.078 160 L CA 0.265 55.342 54.840 0.394 0.000 0.815 160 L CB 0.349 42.637 42.059 0.382 0.000 1.162 160 L HN 0.578 nan 8.230 nan 0.000 0.435 161 L N 5.523 126.899 121.223 0.256 0.000 2.334 161 L HA 0.421 4.761 4.340 0.000 0.000 0.276 161 L C -1.300 175.651 176.870 0.136 0.000 1.014 161 L CA -0.854 54.048 54.840 0.104 0.000 0.815 161 L CB 1.644 43.639 42.059 -0.106 0.000 1.268 161 L HN 0.540 nan 8.230 nan 0.000 0.428 162 Y N 1.161 121.387 120.300 -0.124 0.000 2.341 162 Y HA 0.315 4.866 4.550 0.000 0.000 0.338 162 Y C -0.288 175.526 175.900 -0.144 0.000 0.965 162 Y CA -0.760 57.211 58.100 -0.216 0.000 1.108 162 Y CB 1.128 39.512 38.460 -0.127 0.000 1.180 162 Y HN 0.403 nan 8.280 nan 0.000 0.458 163 Y N 3.218 123.261 120.300 -0.429 0.000 2.462 163 Y HA 0.421 4.971 4.550 0.000 0.000 0.261 163 Y C 1.266 176.707 175.900 -0.765 0.000 1.146 163 Y CA 0.409 58.301 58.100 -0.348 0.000 1.283 163 Y CB 0.301 38.574 38.460 -0.312 0.000 1.090 163 Y HN 0.834 nan 8.280 nan 0.000 0.526 164 G N 0.519 108.501 108.800 -1.364 0.000 2.629 164 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 164 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 164 G C -0.300 174.038 174.900 -0.936 0.000 1.232 164 G CA -0.687 43.636 45.100 -1.294 0.000 0.803 164 G HN 0.154 nan 8.290 nan 0.000 0.638 165 K N -0.625 119.487 120.400 -0.479 0.000 3.156 165 K HA -0.123 4.197 4.320 0.000 0.000 0.266 165 K C 1.545 178.112 176.600 -0.055 0.000 0.966 165 K CA 1.821 57.990 56.287 -0.197 0.000 0.719 165 K CB -1.418 30.884 32.500 -0.329 0.000 1.333 165 K HN 2.693 nan 8.250 nan 0.000 0.468 166 G N -0.435 108.477 108.800 0.186 0.000 2.155 166 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 166 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 166 G C -0.160 174.809 174.900 0.114 0.000 0.983 166 G CA 0.355 45.616 45.100 0.268 0.000 0.676 166 G HN 0.318 nan 8.290 nan 0.000 0.528 167 L N 0.505 121.668 121.223 -0.100 0.000 2.307 167 L HA 0.853 5.193 4.340 0.000 0.000 0.284 167 L C -0.416 176.462 176.870 0.013 0.000 1.023 167 L CA -1.582 53.252 54.840 -0.011 0.000 0.810 167 L CB 0.818 42.804 42.059 -0.121 0.000 1.231 167 L HN 0.121 nan 8.230 nan 0.000 0.423 168 Y N 2.953 123.424 120.300 0.286 0.000 2.630 168 Y HA 0.914 5.464 4.550 0.000 0.000 0.337 168 Y C 0.665 176.773 175.900 0.347 0.000 1.051 168 Y CA -0.254 58.052 58.100 0.343 0.000 1.121 168 Y CB 2.120 40.746 38.460 0.277 0.000 1.299 168 Y HN 0.677 nan 8.280 nan 0.000 0.498 169 G N 0.095 109.149 108.800 0.423 0.000 2.731 169 G HA2 0.752 4.712 3.960 0.000 0.000 0.309 169 G HA3 0.752 4.712 3.960 0.000 0.000 0.309 169 G C -1.761 173.222 174.900 0.138 0.000 1.273 169 G CA -1.216 44.070 45.100 0.310 0.000 0.798 169 G HN 0.726 nan 8.290 nan 0.000 0.509 170 R N -1.080 119.439 120.500 0.032 0.000 2.716 170 R HA 0.630 4.970 4.340 0.000 0.000 0.271 170 R C -3.267 173.023 176.300 -0.017 0.000 1.028 170 R CA -1.430 54.646 56.100 -0.039 0.000 0.883 170 R CB 1.124 31.204 30.300 -0.367 0.000 1.250 170 R HN 0.378 nan 8.270 nan 0.000 0.465 171 P HA 0.226 nan 4.420 nan 0.000 0.277 171 P C -0.755 176.553 177.300 0.014 0.000 1.240 171 P CA -0.460 62.658 63.100 0.029 0.000 0.798 171 P CB 0.958 32.684 31.700 0.044 0.000 0.979 172 A N 1.564 124.409 122.820 0.042 0.000 2.386 172 A HA 0.071 4.392 4.320 0.000 0.000 0.248 172 A C 1.008 178.615 177.584 0.038 0.000 1.082 172 A CA -0.182 51.880 52.037 0.042 0.000 0.789 172 A CB -0.128 18.922 19.000 0.083 0.000 1.025 172 A HN 0.636 nan 8.150 nan 0.000 0.490 173 E N 0.176 120.389 120.200 0.021 0.000 2.511 173 E HA -0.047 4.303 4.350 0.000 0.000 0.196 173 E C -0.505 176.081 176.600 -0.023 0.000 1.066 173 E CA 0.367 56.770 56.400 0.005 0.000 0.871 173 E CB 0.105 29.808 29.700 0.003 0.000 0.863 173 E HN 0.670 nan 8.360 nan 0.000 0.520 174 E N 1.265 121.458 120.200 -0.011 0.000 2.229 174 E HA 0.110 4.460 4.350 0.000 0.000 0.283 174 E C -0.241 176.270 176.600 -0.149 0.000 1.030 174 E CA -0.126 56.197 56.400 -0.129 0.000 0.836 174 E CB 1.282 30.945 29.700 -0.061 0.000 1.068 174 E HN 0.000 nan 8.360 nan 0.000 0.401 175 T N -0.480 113.846 114.554 -0.380 0.000 2.908 175 T HA 0.774 5.125 4.350 0.000 0.000 0.290 175 T C -0.704 173.689 174.700 -0.513 0.000 1.034 175 T CA -0.857 61.122 62.100 -0.202 0.000 1.010 175 T CB 0.581 69.403 68.868 -0.077 0.000 1.068 175 T HN 0.183 nan 8.240 nan 0.000 0.481 176 F N 0.085 120.039 119.950 0.006 0.000 2.565 176 F HA 0.751 5.278 4.527 0.000 0.000 0.313 176 F C 0.023 175.827 175.800 0.006 0.000 1.091 176 F CA -1.431 56.572 58.000 0.006 0.000 0.915 176 F CB 2.219 41.224 39.000 0.008 0.000 1.208 176 F HN 0.936 nan 8.300 nan 0.000 0.453 177 A N 2.987 125.906 122.820 0.165 0.000 2.483 177 A HA 0.770 5.090 4.320 0.000 0.000 0.308 177 A C -2.058 175.578 177.584 0.087 0.000 1.291 177 A CA -1.272 50.825 52.037 0.098 0.000 0.774 177 A CB -0.607 18.424 19.000 0.051 0.000 1.134 177 A HN 0.678 nan 8.150 nan 0.000 0.471 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.134 63.100 0.056 0.000 0.800 178 P CB 0.000 31.724 31.700 0.040 0.000 0.726