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 2zf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AXGPAAGQAY DAGNLDVASS PVKPTLSITK KTLTAAEAPN AKVTXELSVE DATA SEQUENCE GAADKYAATG LHIQFDPKLK LIPDEDGALA TAGRAARLLE LKKAEADTDN DATA SEQUENCE SFFTATGSST NNGKDGVLWS FVLQVPADAQ PGDKYDVQVA YQSRTTNEDL DATA SEQUENCE FTNVKKDEEG LLXQAWTFTQ GIEQGYIQVE STTS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 4 P HA 0.521 nan 4.420 nan 0.000 0.278 4 P C 0.352 177.646 177.300 -0.010 0.000 1.266 4 P CA -0.045 63.006 63.100 -0.083 0.000 0.807 4 P CB 1.391 33.062 31.700 -0.048 0.000 1.094 5 A N 1.041 123.899 122.820 0.062 0.000 2.448 5 A HA 0.433 4.752 4.320 -0.001 0.000 0.239 5 A C 0.756 178.403 177.584 0.105 0.000 1.080 5 A CA 0.188 52.310 52.037 0.142 0.000 0.779 5 A CB -0.756 18.437 19.000 0.322 0.000 1.026 5 A HN 0.677 nan 8.150 nan 0.000 0.499 6 A N 0.002 122.882 122.820 0.099 0.000 2.280 6 A HA 0.689 5.008 4.320 -0.001 0.000 0.268 6 A C 1.359 178.983 177.584 0.067 0.000 1.111 6 A CA 0.783 52.860 52.037 0.067 0.000 0.814 6 A CB -0.407 18.625 19.000 0.053 0.000 1.093 6 A HN 2.890 nan 8.150 nan 0.000 0.498 7 G N -0.708 108.111 108.800 0.031 0.000 2.603 7 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.245 7 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.245 7 G C -0.152 174.764 174.900 0.027 0.000 1.195 7 G CA 0.246 45.349 45.100 0.005 0.000 0.953 7 G HN 1.017 nan 8.290 nan 0.000 0.566 8 Q N 0.643 120.472 119.800 0.049 0.000 2.235 8 Q HA 0.646 4.985 4.340 -0.001 0.000 0.256 8 Q C 0.392 176.496 176.000 0.172 0.000 0.951 8 Q CA -0.225 55.622 55.803 0.074 0.000 0.890 8 Q CB 1.874 30.624 28.738 0.020 0.000 1.279 8 Q HN 1.200 nan 8.270 nan 0.000 0.444 9 A N 1.724 124.606 122.820 0.103 0.000 2.477 9 A HA 0.046 4.366 4.320 -0.001 0.000 0.246 9 A C -0.992 176.646 177.584 0.091 0.000 1.078 9 A CA -0.007 52.081 52.037 0.085 0.000 0.770 9 A CB -0.072 18.951 19.000 0.038 0.000 1.011 9 A HN 0.692 nan 8.150 nan 0.000 0.494 10 Y N 1.769 121.971 120.300 -0.164 0.000 2.425 10 Y HA 0.233 4.782 4.550 -0.001 0.000 0.331 10 Y C 0.347 176.158 175.900 -0.149 0.000 1.157 10 Y CA 0.136 58.008 58.100 -0.380 0.000 1.372 10 Y CB 0.662 38.792 38.460 -0.551 0.000 1.253 10 Y HN 0.713 nan 8.280 nan 0.000 0.536 11 D N 5.010 125.089 120.400 -0.535 0.000 2.411 11 D HA 0.252 4.891 4.640 -0.001 0.000 0.225 11 D C 0.209 176.382 176.300 -0.211 0.000 1.156 11 D CA 0.149 53.984 54.000 -0.275 0.000 0.874 11 D CB 0.856 41.517 40.800 -0.232 0.000 1.034 11 D HN 0.691 nan 8.370 nan 0.000 0.502 12 A N 3.176 126.044 122.820 0.080 0.000 2.251 12 A HA 0.482 4.802 4.320 -0.001 0.000 0.209 12 A C 1.540 179.179 177.584 0.093 0.000 1.187 12 A CA 0.662 52.813 52.037 0.189 0.000 0.823 12 A CB -0.621 18.502 19.000 0.205 0.000 0.846 12 A HN 0.846 nan 8.150 nan 0.000 0.486 13 G N 0.639 109.460 108.800 0.035 0.000 2.583 13 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.292 13 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.292 13 G C 0.451 175.374 174.900 0.038 0.000 1.203 13 G CA 0.372 45.487 45.100 0.026 0.000 0.987 13 G HN 0.420 nan 8.290 nan 0.000 0.554 14 N N 0.934 119.658 118.700 0.041 0.000 2.251 14 N HA 0.249 4.988 4.740 -0.001 0.000 0.217 14 N C 0.649 176.190 175.510 0.052 0.000 1.124 14 N CA 0.092 53.167 53.050 0.041 0.000 0.843 14 N CB -0.041 38.465 38.487 0.032 0.000 1.024 14 N HN 0.472 nan 8.380 nan 0.000 0.501 15 L N 0.536 121.800 121.223 0.068 0.000 2.426 15 L HA 0.107 4.446 4.340 -0.001 0.000 0.271 15 L C 0.781 177.697 176.870 0.077 0.000 1.169 15 L CA -0.276 54.611 54.840 0.078 0.000 0.836 15 L CB 0.480 42.602 42.059 0.105 0.000 1.112 15 L HN -0.079 nan 8.230 nan 0.000 0.465 16 D N 2.189 122.633 120.400 0.072 0.000 2.483 16 D HA 0.107 4.746 4.640 -0.001 0.000 0.220 16 D C 0.816 177.176 176.300 0.099 0.000 1.173 16 D CA -0.223 53.821 54.000 0.073 0.000 0.964 16 D CB 1.106 41.940 40.800 0.056 0.000 1.046 16 D HN 0.238 nan 8.370 nan 0.000 0.517 17 V N 3.599 123.588 119.914 0.124 0.000 2.407 17 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 17 V C 2.445 178.700 176.094 0.268 0.000 1.055 17 V CA 1.931 64.343 62.300 0.187 0.000 1.049 17 V CB -0.649 31.274 31.823 0.166 0.000 0.662 17 V HN 0.640 nan 8.190 nan 0.000 0.455 18 A N 0.551 123.512 122.820 0.235 0.000 2.172 18 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 18 A C 2.340 179.967 177.584 0.071 0.000 1.154 18 A CA 1.487 53.671 52.037 0.245 0.000 0.701 18 A CB -0.490 18.633 19.000 0.203 0.000 0.789 18 A HN 0.676 nan 8.150 nan 0.000 0.465 19 S N -0.661 115.073 115.700 0.056 0.000 2.603 19 S HA 0.093 4.562 4.470 -0.001 0.000 0.220 19 S C 0.892 175.479 174.600 -0.022 0.000 0.967 19 S CA 0.493 58.697 58.200 0.007 0.000 0.920 19 S CB -0.681 62.532 63.200 0.022 0.000 0.773 19 S HN 0.387 nan 8.310 nan 0.000 0.529 20 S N 3.414 119.103 115.700 -0.018 0.000 2.596 20 S HA 0.153 4.622 4.470 -0.001 0.000 0.298 20 S C -1.327 173.203 174.600 -0.118 0.000 1.255 20 S CA -1.045 57.130 58.200 -0.041 0.000 1.083 20 S CB 0.548 63.743 63.200 -0.009 0.000 0.837 20 S HN 0.242 nan 8.310 nan 0.000 0.499 21 P HA -0.017 nan 4.420 nan 0.000 0.217 21 P C -0.270 176.962 177.300 -0.114 0.000 1.150 21 P CA 0.650 63.701 63.100 -0.081 0.000 0.832 21 P CB 0.083 31.761 31.700 -0.037 0.000 0.787 22 V N 0.779 120.637 119.914 -0.095 0.000 2.370 22 V HA 0.251 4.371 4.120 -0.001 0.000 0.283 22 V C 0.314 176.288 176.094 -0.201 0.000 1.023 22 V CA -0.428 61.815 62.300 -0.096 0.000 0.857 22 V CB 1.596 33.423 31.823 0.007 0.000 0.985 22 V HN -0.086 nan 8.190 nan 0.000 0.443 23 K N 5.548 125.746 120.400 -0.337 0.000 2.624 23 K HA 0.397 4.716 4.320 -0.001 0.000 0.200 23 K C -2.771 173.657 176.600 -0.286 0.000 1.036 23 K CA -1.557 54.315 56.287 -0.692 0.000 1.029 23 K CB 1.658 33.372 32.500 -1.311 0.000 1.317 23 K HN 0.427 nan 8.250 nan 0.000 0.555 24 P HA 0.063 nan 4.420 nan 0.000 0.271 24 P C -0.698 176.560 177.300 -0.070 0.000 1.218 24 P CA -0.178 62.839 63.100 -0.138 0.000 0.780 24 P CB 0.806 32.261 31.700 -0.409 0.000 0.901 25 T N 3.013 117.495 114.554 -0.121 0.000 2.792 25 T HA 0.477 4.826 4.350 -0.001 0.000 0.280 25 T C -0.221 174.362 174.700 -0.195 0.000 0.990 25 T CA -0.479 61.560 62.100 -0.101 0.000 0.960 25 T CB 0.283 69.136 68.868 -0.026 0.000 0.939 25 T HN 0.151 nan 8.240 nan 0.000 0.439 26 L N 3.551 124.631 121.223 -0.239 0.000 2.295 26 L HA 0.682 5.022 4.340 -0.001 0.000 0.285 26 L C 0.359 177.174 176.870 -0.091 0.000 1.035 26 L CA -0.673 54.049 54.840 -0.196 0.000 0.806 26 L CB 1.432 43.335 42.059 -0.260 0.000 1.214 26 L HN 0.724 nan 8.230 nan 0.000 0.426 27 S N 3.174 118.852 115.700 -0.037 0.000 2.548 27 S HA 0.758 5.228 4.470 -0.001 0.000 0.286 27 S C -0.814 173.802 174.600 0.027 0.000 1.098 27 S CA -0.823 57.370 58.200 -0.011 0.000 0.930 27 S CB 2.118 65.305 63.200 -0.021 0.000 1.070 27 S HN 0.429 nan 8.310 nan 0.000 0.480 28 I N 1.844 122.431 120.570 0.028 0.000 2.493 28 I HA 0.320 4.489 4.170 -0.001 0.000 0.298 28 I C 0.254 176.348 176.117 -0.037 0.000 0.998 28 I CA -0.746 60.588 61.300 0.057 0.000 1.137 28 I CB 2.111 40.187 38.000 0.127 0.000 1.310 28 I HN 0.678 nan 8.210 nan 0.000 0.445 29 T N 4.967 119.489 114.554 -0.054 0.000 2.867 29 T HA -0.047 4.303 4.350 -0.001 0.000 0.290 29 T C 0.027 174.580 174.700 -0.245 0.000 1.025 29 T CA 0.320 62.346 62.100 -0.124 0.000 1.146 29 T CB -0.197 68.596 68.868 -0.124 0.000 1.024 29 T HN 0.406 nan 8.240 nan 0.000 0.519 30 K N 2.726 122.930 120.400 -0.326 0.000 2.354 30 K HA 0.326 4.646 4.320 -0.001 0.000 0.257 30 K C -0.180 176.252 176.600 -0.279 0.000 1.062 30 K CA -0.716 55.172 56.287 -0.665 0.000 0.971 30 K CB 0.845 32.935 32.500 -0.683 0.000 1.305 30 K HN 0.242 nan 8.250 nan 0.000 0.449 31 K N 1.660 121.981 120.400 -0.131 0.000 2.206 31 K HA 0.273 4.593 4.320 -0.001 0.000 0.264 31 K C -0.992 175.708 176.600 0.167 0.000 0.967 31 K CA -0.243 56.061 56.287 0.028 0.000 0.844 31 K CB 1.397 33.903 32.500 0.010 0.000 1.099 31 K HN 0.259 nan 8.250 nan 0.000 0.441 32 T N 4.986 119.617 114.554 0.128 0.000 2.779 32 T HA 0.478 4.828 4.350 -0.001 0.000 0.280 32 T C -0.465 174.284 174.700 0.081 0.000 0.987 32 T CA -0.676 61.502 62.100 0.129 0.000 0.966 32 T CB 0.437 69.374 68.868 0.115 0.000 0.933 32 T HN 0.373 nan 8.240 nan 0.000 0.442 33 L N 2.698 123.970 121.223 0.081 0.000 2.330 33 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 33 L C 1.158 178.057 176.870 0.049 0.000 1.013 33 L CA -1.190 53.685 54.840 0.059 0.000 0.816 33 L CB 1.739 43.837 42.059 0.065 0.000 1.287 33 L HN 0.702 nan 8.230 nan 0.000 0.435 34 T N -1.361 113.215 114.554 0.036 0.000 2.898 34 T HA 0.230 4.580 4.350 -0.001 0.000 0.301 34 T C 1.184 175.904 174.700 0.033 0.000 1.049 34 T CA -0.055 62.062 62.100 0.030 0.000 1.095 34 T CB 1.470 70.351 68.868 0.021 0.000 0.976 34 T HN 0.691 nan 8.240 nan 0.000 0.539 35 A N 2.214 125.051 122.820 0.030 0.000 1.978 35 A HA 0.108 4.427 4.320 -0.001 0.000 0.220 35 A C 2.609 180.210 177.584 0.028 0.000 1.170 35 A CA 1.860 53.915 52.037 0.031 0.000 0.636 35 A CB -1.428 17.586 19.000 0.024 0.000 0.810 35 A HN 1.260 nan 8.150 nan 0.000 0.448 36 A N 0.594 123.427 122.820 0.022 0.000 1.898 36 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 36 A C 1.971 179.565 177.584 0.017 0.000 1.181 36 A CA 1.599 53.646 52.037 0.017 0.000 0.620 36 A CB -0.480 18.528 19.000 0.013 0.000 0.819 36 A HN 0.786 nan 8.150 nan 0.000 0.442 37 E N -0.519 119.692 120.200 0.018 0.000 2.385 37 E HA 0.284 4.633 4.350 -0.001 0.000 0.194 37 E C 1.800 178.410 176.600 0.017 0.000 1.013 37 E CA 0.625 57.033 56.400 0.014 0.000 0.866 37 E CB -0.228 29.479 29.700 0.012 0.000 0.832 37 E HN 0.419 nan 8.360 nan 0.000 0.500 38 A N 2.270 125.108 122.820 0.030 0.000 1.858 38 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 38 A C -1.225 176.375 177.584 0.026 0.000 1.190 38 A CA 0.400 52.462 52.037 0.040 0.000 0.617 38 A CB -1.422 17.623 19.000 0.075 0.000 0.827 38 A HN 0.236 nan 8.150 nan 0.000 0.443 39 P HA 0.075 nan 4.420 nan 0.000 0.263 39 P C -0.164 177.135 177.300 -0.002 0.000 1.195 39 P CA 0.497 63.607 63.100 0.016 0.000 0.762 39 P CB 0.162 31.875 31.700 0.021 0.000 0.799 40 N N -0.363 118.326 118.700 -0.018 0.000 2.815 40 N HA -0.219 4.521 4.740 -0.001 0.000 0.247 40 N C 0.071 175.561 175.510 -0.033 0.000 1.030 40 N CA 1.264 54.297 53.050 -0.028 0.000 0.881 40 N CB -1.734 36.744 38.487 -0.016 0.000 1.134 40 N HN 0.558 nan 8.380 nan 0.000 0.582 41 A N 0.964 123.764 122.820 -0.032 0.000 2.511 41 A HA 0.206 4.526 4.320 -0.001 0.000 0.242 41 A C 0.599 178.152 177.584 -0.052 0.000 1.069 41 A CA 0.466 52.484 52.037 -0.032 0.000 0.763 41 A CB 0.300 19.288 19.000 -0.020 0.000 1.001 41 A HN 0.204 nan 8.150 nan 0.000 0.498 42 K N 2.176 122.547 120.400 -0.048 0.000 2.281 42 K HA 0.449 4.768 4.320 -0.001 0.000 0.272 42 K C -1.194 175.366 176.600 -0.067 0.000 1.048 42 K CA -0.311 55.939 56.287 -0.061 0.000 0.898 42 K CB 1.446 33.915 32.500 -0.051 0.000 1.128 42 K HN 0.435 nan 8.250 nan 0.000 0.460 43 V N 3.186 123.048 119.914 -0.087 0.000 2.398 43 V HA 0.169 4.289 4.120 -0.001 0.000 0.286 43 V C 0.497 176.506 176.094 -0.142 0.000 1.026 43 V CA -0.715 61.528 62.300 -0.095 0.000 0.868 43 V CB 1.545 33.319 31.823 -0.081 0.000 0.982 43 V HN 0.763 nan 8.190 nan 0.000 0.443 47 L N 2.129 123.576 121.223 0.374 0.000 2.257 47 L HA 0.542 4.882 4.340 -0.001 0.000 0.290 47 L C -0.994 175.997 176.870 0.201 0.000 1.044 47 L CA 0.347 55.372 54.840 0.308 0.000 0.810 47 L CB 1.289 43.586 42.059 0.396 0.000 1.193 47 L HN 0.435 nan 8.230 nan 0.000 0.425 48 S N 3.236 119.002 115.700 0.109 0.000 2.621 48 S HA 0.804 5.273 4.470 -0.001 0.000 0.302 48 S C -0.872 173.740 174.600 0.021 0.000 1.093 48 S CA -0.636 57.601 58.200 0.062 0.000 1.017 48 S CB 2.073 65.292 63.200 0.033 0.000 1.077 48 S HN 0.422 nan 8.310 nan 0.000 0.517 49 V N 1.726 121.651 119.914 0.018 0.000 2.604 49 V HA 0.567 4.686 4.120 -0.001 0.000 0.305 49 V C -0.255 175.835 176.094 -0.007 0.000 1.043 49 V CA -0.529 61.753 62.300 -0.029 0.000 0.888 49 V CB 1.690 33.525 31.823 0.019 0.000 0.995 49 V HN 0.877 nan 8.190 nan 0.000 0.429 50 E N 2.081 122.257 120.200 -0.041 0.000 2.314 50 E HA 0.566 4.916 4.350 -0.001 0.000 0.272 50 E C 0.561 177.147 176.600 -0.023 0.000 0.884 50 E CA 0.141 56.533 56.400 -0.013 0.000 0.753 50 E CB 1.990 31.679 29.700 -0.018 0.000 1.213 50 E HN 0.976 nan 8.360 nan 0.000 0.432 51 G N 2.130 110.931 108.800 0.001 0.000 2.143 51 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 51 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 51 G C 0.355 175.267 174.900 0.020 0.000 0.981 51 G CA 0.407 45.499 45.100 -0.013 0.000 0.665 51 G HN 0.720 nan 8.290 nan 0.000 0.528 52 A N -0.969 121.908 122.820 0.095 0.000 2.635 52 A HA 0.838 5.158 4.320 -0.001 0.000 0.279 52 A C 1.166 178.943 177.584 0.322 0.000 1.122 52 A CA 1.280 53.447 52.037 0.216 0.000 0.965 52 A CB 0.131 19.286 19.000 0.258 0.000 1.221 52 A HN 2.111 nan 8.150 nan 0.000 0.566 53 A N 0.794 123.734 122.820 0.200 0.000 2.540 53 A HA 0.404 4.723 4.320 -0.001 0.000 0.239 53 A C 0.536 178.167 177.584 0.079 0.000 1.061 53 A CA 0.691 52.815 52.037 0.145 0.000 0.758 53 A CB -0.155 18.891 19.000 0.077 0.000 0.991 53 A HN 0.561 nan 8.150 nan 0.000 0.502 54 D N 0.475 120.877 120.400 0.003 0.000 3.059 54 D HA -0.127 4.512 4.640 -0.001 0.000 0.220 54 D C 0.508 176.799 176.300 -0.014 0.000 1.169 54 D CA 1.683 55.660 54.000 -0.039 0.000 0.902 54 D CB -0.495 40.292 40.800 -0.022 0.000 1.116 54 D HN 0.684 nan 8.370 nan 0.000 0.417 55 K N -0.751 119.681 120.400 0.055 0.000 2.440 55 K HA 0.115 4.435 4.320 -0.001 0.000 0.207 55 K C 0.575 177.256 176.600 0.135 0.000 1.112 55 K CA 0.119 56.465 56.287 0.098 0.000 1.036 55 K CB 0.802 33.392 32.500 0.150 0.000 0.935 55 K HN 0.493 nan 8.250 nan 0.000 0.564 56 Y N -2.879 117.390 120.300 -0.051 0.000 2.638 56 Y HA 0.738 5.287 4.550 -0.002 0.000 0.339 56 Y C 0.253 176.057 175.900 -0.159 0.000 1.084 56 Y CA -0.951 57.057 58.100 -0.153 0.000 1.068 56 Y CB 1.213 39.462 38.460 -0.352 0.000 1.294 56 Y HN -0.201 nan 8.280 nan 0.000 0.480 57 A N 0.793 123.502 122.820 -0.186 0.000 1.660 57 A HA 0.650 4.969 4.320 -0.001 0.000 0.204 57 A C 0.235 177.785 177.584 -0.057 0.000 1.880 57 A CA 0.342 52.253 52.037 -0.210 0.000 1.437 57 A CB -0.665 18.246 19.000 -0.148 0.000 1.444 57 A HN 1.392 nan 8.150 nan 0.000 0.360 58 A N 1.521 124.324 122.820 -0.028 0.000 2.269 58 A HA 0.600 4.920 4.320 -0.001 0.000 0.302 58 A C 0.292 177.879 177.584 0.004 0.000 1.266 58 A CA 0.604 52.651 52.037 0.016 0.000 0.894 58 A CB -0.561 18.466 19.000 0.044 0.000 1.147 58 A HN 1.125 nan 8.150 nan 0.000 0.537 59 T N -0.345 114.242 114.554 0.056 0.000 2.906 59 T HA 0.792 5.142 4.350 -0.001 0.000 0.295 59 T C -0.271 174.522 174.700 0.155 0.000 1.061 59 T CA -0.199 61.965 62.100 0.107 0.000 1.000 59 T CB 2.012 70.955 68.868 0.125 0.000 1.103 59 T HN 1.453 nan 8.240 nan 0.000 0.486 60 G N 1.786 110.735 108.800 0.248 0.000 2.704 60 G HA2 0.595 4.555 3.960 -0.001 0.000 0.280 60 G HA3 0.595 4.555 3.960 -0.001 0.000 0.280 60 G C -1.444 173.646 174.900 0.317 0.000 1.499 60 G CA -0.762 44.473 45.100 0.226 0.000 1.146 60 G HN 0.855 nan 8.290 nan 0.000 0.558 61 L N 2.396 123.609 121.223 -0.017 0.000 2.441 61 L HA 0.418 4.757 4.340 -0.001 0.000 0.270 61 L C -0.777 176.039 176.870 -0.090 0.000 0.973 61 L CA -0.969 53.935 54.840 0.108 0.000 0.842 61 L CB 2.318 44.444 42.059 0.111 0.000 1.239 61 L HN 0.549 nan 8.230 nan 0.000 0.406 62 H N 3.542 122.686 119.070 0.124 0.000 2.517 62 H HA 0.525 5.080 4.556 -0.002 0.000 0.317 62 H C -0.512 174.695 175.328 -0.202 0.000 1.080 62 H CA -0.033 56.003 56.048 -0.021 0.000 1.301 62 H CB 1.408 31.174 29.762 0.006 0.000 1.425 62 H HN 0.381 nan 8.280 nan 0.000 0.471 63 I N 3.898 124.220 120.570 -0.413 0.000 2.378 63 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 63 I C -0.352 175.593 176.117 -0.287 0.000 0.992 63 I CA -0.608 60.425 61.300 -0.445 0.000 1.154 63 I CB 1.232 38.645 38.000 -0.978 0.000 1.315 63 I HN 0.620 nan 8.210 nan 0.000 0.448 64 Q N 6.702 126.449 119.800 -0.089 0.000 2.387 64 Q HA 0.778 5.117 4.340 -0.001 0.000 0.273 64 Q C -1.494 174.537 176.000 0.051 0.000 1.089 64 Q CA -0.787 54.929 55.803 -0.144 0.000 0.824 64 Q CB 2.721 31.370 28.738 -0.147 0.000 1.367 64 Q HN 0.552 nan 8.270 nan 0.000 0.443 65 F N -2.193 117.809 119.950 0.086 0.000 2.643 65 F HA 0.429 4.955 4.527 -0.001 0.000 0.314 65 F C -0.506 175.369 175.800 0.125 0.000 1.096 65 F CA -1.512 56.569 58.000 0.135 0.000 0.953 65 F CB 0.925 40.038 39.000 0.189 0.000 1.345 65 F HN 0.521 nan 8.300 nan 0.000 0.468 66 D N 2.622 123.253 120.400 0.386 0.000 2.662 66 D HA 0.009 4.649 4.640 -0.001 0.000 0.233 66 D C -1.653 174.834 176.300 0.313 0.000 1.129 66 D CA -0.577 53.607 54.000 0.306 0.000 0.851 66 D CB 1.303 42.348 40.800 0.410 0.000 1.152 66 D HN 0.299 nan 8.370 nan 0.000 0.507 67 P HA -0.105 nan 4.420 nan 0.000 0.223 67 P C 0.831 178.236 177.300 0.175 0.000 1.144 67 P CA 1.034 64.215 63.100 0.134 0.000 0.783 67 P CB 0.220 31.957 31.700 0.062 0.000 0.771 68 K N -1.143 119.372 120.400 0.191 0.000 2.365 68 K HA 0.036 4.355 4.320 -0.001 0.000 0.199 68 K C 0.794 177.425 176.600 0.051 0.000 1.045 68 K CA 0.291 56.660 56.287 0.137 0.000 0.962 68 K CB -0.205 32.419 32.500 0.206 0.000 0.759 68 K HN 0.221 nan 8.250 nan 0.000 0.469 69 L N 1.026 122.313 121.223 0.107 0.000 2.421 69 L HA 0.236 4.576 4.340 -0.001 0.000 0.263 69 L C 0.017 176.943 176.870 0.093 0.000 1.122 69 L CA -0.481 54.356 54.840 -0.006 0.000 0.804 69 L CB 0.823 42.866 42.059 -0.027 0.000 1.150 69 L HN -0.076 nan 8.230 nan 0.000 0.457 70 K N 2.050 122.423 120.400 -0.046 0.000 2.345 70 K HA 0.384 4.704 4.320 -0.001 0.000 0.255 70 K C -1.241 175.279 176.600 -0.134 0.000 0.934 70 K CA -0.899 55.391 56.287 0.004 0.000 0.801 70 K CB 1.814 34.317 32.500 0.006 0.000 1.137 70 K HN 0.321 nan 8.250 nan 0.000 0.424 71 L N 5.843 127.007 121.223 -0.098 0.000 2.361 71 L HA 0.256 4.595 4.340 -0.001 0.000 0.278 71 L C -0.815 176.015 176.870 -0.067 0.000 1.113 71 L CA 0.094 54.851 54.840 -0.138 0.000 0.849 71 L CB 0.410 42.464 42.059 -0.008 0.000 1.155 71 L HN 0.508 nan 8.230 nan 0.000 0.452 72 I N 7.673 128.193 120.570 -0.083 0.000 2.306 72 I HA 0.340 4.509 4.170 -0.001 0.000 0.288 72 I C -1.992 174.090 176.117 -0.057 0.000 1.036 72 I CA -2.207 59.059 61.300 -0.057 0.000 1.221 72 I CB 0.538 38.505 38.000 -0.054 0.000 1.385 72 I HN 0.477 nan 8.210 nan 0.000 0.472 73 P HA 0.112 nan 4.420 nan 0.000 0.272 73 P C -0.347 176.935 177.300 -0.031 0.000 1.223 73 P CA -0.189 62.882 63.100 -0.049 0.000 0.784 73 P CB 0.646 32.325 31.700 -0.036 0.000 0.923 74 D N 0.130 120.517 120.400 -0.022 0.000 2.440 74 D HA -0.031 4.609 4.640 -0.001 0.000 0.269 74 D C 1.082 177.378 176.300 -0.007 0.000 1.249 74 D CA -0.322 53.672 54.000 -0.011 0.000 1.055 74 D CB -0.090 40.710 40.800 0.000 0.000 1.104 74 D HN 0.539 nan 8.370 nan 0.000 0.561 75 E N -1.037 119.161 120.200 -0.003 0.000 2.338 75 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 75 E C 0.272 176.873 176.600 0.002 0.000 1.007 75 E CA 0.877 57.276 56.400 -0.001 0.000 0.849 75 E CB -0.283 29.416 29.700 -0.001 0.000 0.774 75 E HN 0.349 nan 8.360 nan 0.000 0.506 76 D N 0.193 120.596 120.400 0.005 0.000 2.339 76 D HA 0.070 4.709 4.640 -0.001 0.000 0.217 76 D C 1.200 177.504 176.300 0.006 0.000 1.050 76 D CA 0.904 54.909 54.000 0.008 0.000 0.856 76 D CB 0.873 41.682 40.800 0.014 0.000 0.922 76 D HN 0.448 nan 8.370 nan 0.000 0.518 77 G N 0.791 109.592 108.800 0.001 0.000 2.176 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.253 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.253 77 G C 0.570 175.464 174.900 -0.010 0.000 0.979 77 G CA 0.141 45.239 45.100 -0.004 0.000 0.641 77 G HN 0.585 nan 8.290 nan 0.000 0.530 78 A N 0.030 122.847 122.820 -0.004 0.000 2.440 78 A HA 0.705 5.024 4.320 -0.001 0.000 0.251 78 A C 1.482 179.035 177.584 -0.051 0.000 1.089 78 A CA 0.393 52.426 52.037 -0.006 0.000 0.779 78 A CB 0.280 19.299 19.000 0.031 0.000 1.022 78 A HN 0.692 nan 8.150 nan 0.000 0.492 79 L N 1.025 122.181 121.223 -0.111 0.000 2.270 79 L HA 0.226 4.566 4.340 -0.001 0.000 0.210 79 L C 1.168 177.832 176.870 -0.342 0.000 1.104 79 L CA 1.150 55.835 54.840 -0.259 0.000 0.804 79 L CB -0.365 41.480 42.059 -0.357 0.000 0.937 79 L HN 0.829 nan 8.230 nan 0.000 0.450 80 A N -1.173 121.543 122.820 -0.172 0.000 2.609 80 A HA 0.686 5.005 4.320 -0.001 0.000 0.291 80 A C -0.880 176.884 177.584 0.300 0.000 1.096 80 A CA -0.354 51.712 52.037 0.049 0.000 0.684 80 A CB 1.486 20.472 19.000 -0.023 0.000 1.282 80 A HN -0.105 nan 8.150 nan 0.000 0.412 81 T N 1.389 116.199 114.554 0.428 0.000 2.812 81 T HA 0.643 4.993 4.350 -0.001 0.000 0.282 81 T C 0.211 175.065 174.700 0.256 0.000 0.990 81 T CA 0.339 62.638 62.100 0.332 0.000 0.960 81 T CB 1.413 70.376 68.868 0.158 0.000 0.948 81 T HN 1.495 nan 8.240 nan 0.000 0.438 82 A N 2.684 125.438 122.820 -0.110 0.000 2.498 82 A HA 0.632 4.951 4.320 -0.001 0.000 0.239 82 A C 0.931 178.339 177.584 -0.293 0.000 1.068 82 A CA 0.015 51.657 52.037 -0.660 0.000 0.766 82 A CB -0.053 18.481 19.000 -0.777 0.000 1.003 82 A HN 0.952 nan 8.150 nan 0.000 0.497 83 G N 0.180 108.805 108.800 -0.292 0.000 2.671 83 G HA2 0.419 4.379 3.960 -0.001 0.000 0.275 83 G HA3 0.419 4.379 3.960 -0.001 0.000 0.275 83 G C 0.774 175.596 174.900 -0.129 0.000 1.368 83 G CA -0.598 44.422 45.100 -0.134 0.000 1.044 83 G HN 0.716 nan 8.290 nan 0.000 0.543 84 R N -0.632 119.825 120.500 -0.072 0.000 2.127 84 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 84 R C 2.781 179.052 176.300 -0.050 0.000 1.134 84 R CA 1.303 57.370 56.100 -0.055 0.000 0.975 84 R CB -0.466 29.816 30.300 -0.031 0.000 0.865 84 R HN 0.469 nan 8.270 nan 0.000 0.447 85 A N 1.014 123.814 122.820 -0.034 0.000 1.978 85 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 85 A C 2.031 179.605 177.584 -0.016 0.000 1.170 85 A CA 1.764 53.811 52.037 0.016 0.000 0.636 85 A CB -0.248 18.798 19.000 0.077 0.000 0.810 85 A HN 0.375 nan 8.150 nan 0.000 0.448 86 A N -0.129 122.626 122.820 -0.109 0.000 2.379 86 A HA 0.219 4.539 4.320 -0.001 0.000 0.236 86 A C 1.796 179.294 177.584 -0.144 0.000 1.272 86 A CA 0.439 52.383 52.037 -0.156 0.000 0.886 86 A CB -0.436 18.377 19.000 -0.313 0.000 0.962 86 A HN 0.681 nan 8.150 nan 0.000 0.504 87 R N -0.266 120.167 120.500 -0.112 0.000 2.152 87 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 87 R C 0.916 177.166 176.300 -0.083 0.000 1.117 87 R CA 1.590 57.635 56.100 -0.092 0.000 0.981 87 R CB -0.516 29.743 30.300 -0.069 0.000 0.870 87 R HN 0.459 nan 8.270 nan 0.000 0.451 88 L N 1.123 122.292 121.223 -0.091 0.000 2.554 88 L HA 0.256 4.596 4.340 -0.001 0.000 0.225 88 L C 0.577 177.390 176.870 -0.095 0.000 1.104 88 L CA -0.331 54.457 54.840 -0.086 0.000 0.866 88 L CB -0.029 41.975 42.059 -0.091 0.000 1.047 88 L HN 0.053 nan 8.230 nan 0.000 0.468 89 L N 0.767 121.923 121.223 -0.111 0.000 2.455 89 L HA -0.004 4.335 4.340 -0.001 0.000 0.272 89 L C 1.305 178.137 176.870 -0.064 0.000 1.174 89 L CA 0.129 54.908 54.840 -0.101 0.000 0.869 89 L CB 0.696 42.692 42.059 -0.105 0.000 1.130 89 L HN 0.139 nan 8.230 nan 0.000 0.474 90 E N 2.107 122.279 120.200 -0.047 0.000 2.158 90 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 90 E C -0.165 176.432 176.600 -0.006 0.000 0.982 90 E CA 0.559 56.944 56.400 -0.026 0.000 0.823 90 E CB 0.251 29.938 29.700 -0.022 0.000 0.766 90 E HN 0.321 nan 8.360 nan 0.000 0.468 91 L N 1.061 122.287 121.223 0.005 0.000 2.333 91 L HA 0.379 4.718 4.340 -0.001 0.000 0.280 91 L C -1.393 175.514 176.870 0.060 0.000 1.004 91 L CA -0.389 54.472 54.840 0.035 0.000 0.820 91 L CB 1.174 43.259 42.059 0.043 0.000 1.247 91 L HN -0.275 nan 8.230 nan 0.000 0.416 92 K N 5.123 125.581 120.400 0.097 0.000 2.553 92 K HA 0.568 4.887 4.320 -0.001 0.000 0.250 92 K C -1.554 175.219 176.600 0.288 0.000 0.953 92 K CA -0.828 55.580 56.287 0.202 0.000 0.800 92 K CB 2.264 34.808 32.500 0.075 0.000 1.243 92 K HN 0.668 nan 8.250 nan 0.000 0.435 93 K N 0.136 120.737 120.400 0.335 0.000 2.527 93 K HA 0.813 5.133 4.320 -0.001 0.000 0.260 93 K C -1.601 174.955 176.600 -0.074 0.000 0.937 93 K CA -1.080 55.315 56.287 0.180 0.000 0.826 93 K CB 2.291 34.844 32.500 0.089 0.000 1.359 93 K HN 0.458 nan 8.250 nan 0.000 0.434 94 A N 2.059 124.795 122.820 -0.140 0.000 2.356 94 A HA 0.630 4.950 4.320 -0.001 0.000 0.310 94 A C -1.187 176.334 177.584 -0.105 0.000 1.075 94 A CA -0.582 51.258 52.037 -0.328 0.000 0.746 94 A CB 1.062 19.785 19.000 -0.462 0.000 1.221 94 A HN 0.930 nan 8.150 nan 0.000 0.443 95 E N 1.264 121.448 120.200 -0.025 0.000 2.433 95 E HA 0.715 5.065 4.350 -0.001 0.000 0.278 95 E C -0.324 176.351 176.600 0.125 0.000 0.976 95 E CA -0.936 55.498 56.400 0.058 0.000 0.793 95 E CB 1.652 31.412 29.700 0.100 0.000 1.311 95 E HN 0.976 nan 8.360 nan 0.000 0.460 96 A N 0.967 123.846 122.820 0.099 0.000 2.483 96 A HA 0.194 4.514 4.320 -0.001 0.000 0.238 96 A C -0.188 177.475 177.584 0.133 0.000 1.070 96 A CA 0.683 52.789 52.037 0.116 0.000 0.770 96 A CB 0.483 19.525 19.000 0.070 0.000 1.008 96 A HN 0.811 nan 8.150 nan 0.000 0.497 97 D N -1.149 119.334 120.400 0.139 0.000 3.054 97 D HA 0.191 4.830 4.640 -0.001 0.000 0.209 97 D C 0.816 177.140 176.300 0.040 0.000 1.527 97 D CA 1.477 55.538 54.000 0.101 0.000 1.427 97 D CB 0.316 41.213 40.800 0.161 0.000 1.059 97 D HN 0.724 nan 8.370 nan 0.000 0.243 98 T N -2.142 112.424 114.554 0.020 0.000 2.858 98 T HA 0.367 4.716 4.350 -0.001 0.000 0.285 98 T C 0.384 175.080 174.700 -0.007 0.000 1.052 98 T CA -0.556 61.533 62.100 -0.019 0.000 1.009 98 T CB 1.111 69.936 68.868 -0.070 0.000 1.241 98 T HN -0.048 nan 8.240 nan 0.000 0.542 99 D N 1.208 121.598 120.400 -0.017 0.000 2.263 99 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 99 D C 0.973 177.251 176.300 -0.038 0.000 0.971 99 D CA 1.186 55.194 54.000 0.013 0.000 0.867 99 D CB -0.057 40.752 40.800 0.016 0.000 0.929 99 D HN 0.723 nan 8.370 nan 0.000 0.492 100 N N -0.206 118.351 118.700 -0.237 0.000 2.416 100 N HA -0.020 4.719 4.740 -0.001 0.000 0.267 100 N C -0.858 173.997 175.510 -1.093 0.000 1.294 100 N CA -0.285 52.305 53.050 -0.766 0.000 0.891 100 N CB 0.519 38.685 38.487 -0.534 0.000 1.238 100 N HN -0.066 nan 8.380 nan 0.000 0.508 101 S N -0.540 114.880 115.700 -0.466 0.000 2.552 101 S HA 0.735 5.204 4.470 -0.001 0.000 0.272 101 S C -1.031 173.664 174.600 0.158 0.000 1.150 101 S CA -0.965 57.112 58.200 -0.204 0.000 0.849 101 S CB 0.978 64.069 63.200 -0.180 0.000 1.113 101 S HN 0.263 nan 8.310 nan 0.000 0.458 102 F N -0.335 119.638 119.950 0.038 0.000 2.629 102 F HA 0.930 5.456 4.527 -0.003 0.000 0.316 102 F C -1.516 174.290 175.800 0.010 0.000 1.081 102 F CA -1.635 56.376 58.000 0.019 0.000 0.954 102 F CB 0.922 39.893 39.000 -0.049 0.000 1.337 102 F HN 0.662 nan 8.300 nan 0.000 0.474 103 F N 1.800 121.688 119.950 -0.102 0.000 2.495 103 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 103 F C -0.548 175.061 175.800 -0.319 0.000 1.103 103 F CA -0.521 57.243 58.000 -0.393 0.000 0.949 103 F CB 1.853 40.607 39.000 -0.410 0.000 1.142 103 F HN 0.866 nan 8.300 nan 0.000 0.457 104 T N 2.650 116.508 114.554 -1.159 0.000 2.887 104 T HA 0.934 5.284 4.350 -0.001 0.000 0.288 104 T C -1.019 172.995 174.700 -1.144 0.000 1.021 104 T CA -0.658 60.775 62.100 -1.111 0.000 1.000 104 T CB 1.622 69.743 68.868 -1.244 0.000 1.034 104 T HN 1.116 nan 8.240 nan 0.000 0.467 105 A N 1.768 124.260 122.820 -0.547 0.000 2.520 105 A HA 0.905 5.225 4.320 -0.001 0.000 0.298 105 A C -0.084 177.560 177.584 0.100 0.000 1.051 105 A CA -0.744 51.142 52.037 -0.252 0.000 0.690 105 A CB 1.597 20.469 19.000 -0.214 0.000 1.281 105 A HN 1.533 nan 8.150 nan 0.000 0.402 106 T N -1.097 113.531 114.554 0.123 0.000 2.896 106 T HA 0.920 5.269 4.350 -0.001 0.000 0.297 106 T C -0.081 174.662 174.700 0.071 0.000 1.108 106 T CA -0.191 61.984 62.100 0.125 0.000 1.004 106 T CB 1.858 70.806 68.868 0.132 0.000 1.159 106 T HN 2.126 nan 8.240 nan 0.000 0.499 107 G N -0.451 108.372 108.800 0.039 0.000 2.660 107 G HA2 0.690 4.650 3.960 -0.001 0.000 0.290 107 G HA3 0.690 4.650 3.960 -0.001 0.000 0.290 107 G C -1.395 173.495 174.900 -0.016 0.000 1.432 107 G CA -0.597 44.512 45.100 0.016 0.000 0.807 107 G HN 0.991 nan 8.290 nan 0.000 0.485 108 S N -2.113 113.570 115.700 -0.029 0.000 2.615 108 S HA 0.537 5.007 4.470 -0.001 0.000 0.268 108 S C 0.959 175.538 174.600 -0.036 0.000 1.146 108 S CA 0.464 58.637 58.200 -0.044 0.000 0.818 108 S CB 1.062 64.210 63.200 -0.085 0.000 1.111 108 S HN 1.589 nan 8.310 nan 0.000 0.465 109 S N 0.321 116.000 115.700 -0.035 0.000 2.528 109 S HA 0.250 4.720 4.470 -0.001 0.000 0.219 109 S C 0.716 175.296 174.600 -0.033 0.000 0.985 109 S CA 0.827 59.011 58.200 -0.026 0.000 0.914 109 S CB -0.399 62.789 63.200 -0.020 0.000 0.776 109 S HN 1.111 nan 8.310 nan 0.000 0.526 110 T N -0.614 113.909 114.554 -0.051 0.000 2.865 110 T HA 0.468 4.818 4.350 -0.001 0.000 0.294 110 T C -1.007 173.638 174.700 -0.092 0.000 1.119 110 T CA -1.023 61.042 62.100 -0.058 0.000 1.007 110 T CB 0.932 69.768 68.868 -0.054 0.000 1.225 110 T HN -0.049 nan 8.240 nan 0.000 0.515 111 N N 2.760 121.403 118.700 -0.094 0.000 3.178 111 N HA 0.124 4.864 4.740 -0.001 0.000 0.300 111 N C 0.149 175.544 175.510 -0.191 0.000 1.242 111 N CA -0.151 52.813 53.050 -0.143 0.000 1.192 111 N CB -0.259 38.175 38.487 -0.087 0.000 1.463 111 N HN 0.662 nan 8.380 nan 0.000 0.539 112 N N -1.072 117.492 118.700 -0.226 0.000 2.273 112 N HA 0.056 4.795 4.740 -0.001 0.000 0.231 112 N C 0.696 176.016 175.510 -0.318 0.000 1.134 112 N CA -0.566 52.355 53.050 -0.215 0.000 0.856 112 N CB -0.046 38.358 38.487 -0.137 0.000 1.068 112 N HN 0.092 nan 8.380 nan 0.000 0.510 113 G N 0.432 108.863 108.800 -0.615 0.000 2.554 113 G HA2 0.270 4.229 3.960 -0.001 0.000 0.238 113 G HA3 0.270 4.229 3.960 -0.001 0.000 0.238 113 G C -0.023 174.633 174.900 -0.407 0.000 1.259 113 G CA -0.135 44.431 45.100 -0.890 0.000 0.843 113 G HN 0.104 nan 8.290 nan 0.000 0.582 114 K N 0.491 120.856 120.400 -0.059 0.000 2.346 114 K HA 0.381 4.700 4.320 -0.001 0.000 0.238 114 K C -0.743 175.996 176.600 0.231 0.000 1.039 114 K CA -0.904 55.435 56.287 0.085 0.000 0.861 114 K CB 1.596 34.105 32.500 0.016 0.000 1.278 114 K HN 0.412 nan 8.250 nan 0.000 0.460 115 D N -0.448 120.041 120.400 0.148 0.000 2.383 115 D HA 0.576 5.216 4.640 -0.001 0.000 0.248 115 D C 0.758 177.102 176.300 0.073 0.000 1.170 115 D CA 0.728 54.798 54.000 0.117 0.000 0.977 115 D CB 0.854 41.697 40.800 0.073 0.000 1.120 115 D HN 0.667 nan 8.370 nan 0.000 0.481 116 G N -1.232 107.600 108.800 0.053 0.000 2.396 116 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.254 116 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.254 116 G C -0.999 173.922 174.900 0.035 0.000 1.248 116 G CA -0.558 44.561 45.100 0.032 0.000 1.033 116 G HN 0.455 nan 8.290 nan 0.000 0.502 117 V N 1.402 121.328 119.914 0.020 0.000 2.439 117 V HA 0.301 4.420 4.120 -0.001 0.000 0.271 117 V C 1.715 177.807 176.094 -0.003 0.000 1.040 117 V CA 0.738 63.055 62.300 0.028 0.000 1.002 117 V CB 0.987 32.823 31.823 0.022 0.000 1.000 117 V HN 0.817 nan 8.190 nan 0.000 0.477 118 L N 5.759 126.996 121.223 0.023 0.000 2.145 118 L HA 0.324 4.664 4.340 -0.001 0.000 0.201 118 L C 0.102 176.748 176.870 -0.374 0.000 1.075 118 L CA 1.319 56.088 54.840 -0.119 0.000 0.773 118 L CB 0.226 42.321 42.059 0.060 0.000 0.936 118 L HN 0.614 nan 8.230 nan 0.000 0.451 119 W N -1.722 119.678 121.300 0.167 0.000 3.022 119 W HA 0.563 5.224 4.660 0.001 0.000 0.335 119 W C -0.378 176.313 176.519 0.287 0.000 1.133 119 W CA -0.579 56.897 57.345 0.220 0.000 1.219 119 W CB 1.478 31.097 29.460 0.265 0.000 1.409 119 W HN -0.254 nan 8.180 nan 0.000 0.507 120 S N 2.904 118.911 115.700 0.512 0.000 2.532 120 S HA 0.899 5.369 4.470 -0.001 0.000 0.301 120 S C -1.110 173.750 174.600 0.432 0.000 1.083 120 S CA -0.460 57.940 58.200 0.332 0.000 1.025 120 S CB 0.541 63.822 63.200 0.135 0.000 1.056 120 S HN 0.477 nan 8.310 nan 0.000 0.494 121 F N 0.714 120.717 119.950 0.088 0.000 2.741 121 F HA 0.764 5.291 4.527 0.000 0.000 0.311 121 F C -1.813 173.959 175.800 -0.046 0.000 1.149 121 F CA -1.200 56.788 58.000 -0.020 0.000 0.930 121 F CB 0.769 39.715 39.000 -0.092 0.000 1.312 121 F HN 0.297 nan 8.300 nan 0.000 0.450 122 V N 2.762 122.680 119.914 0.007 0.000 2.487 122 V HA 0.588 4.707 4.120 -0.001 0.000 0.298 122 V C -0.568 175.475 176.094 -0.085 0.000 1.028 122 V CA -0.651 61.593 62.300 -0.094 0.000 0.860 122 V CB 1.642 33.423 31.823 -0.069 0.000 0.991 122 V HN 0.728 nan 8.190 nan 0.000 0.427 123 L N 4.256 125.395 121.223 -0.140 0.000 2.346 123 L HA 0.604 4.944 4.340 -0.001 0.000 0.276 123 L C -0.271 176.505 176.870 -0.157 0.000 1.006 123 L CA -0.422 54.304 54.840 -0.190 0.000 0.817 123 L CB 2.053 43.974 42.059 -0.229 0.000 1.272 123 L HN 0.639 nan 8.230 nan 0.000 0.421 124 Q N 2.060 121.768 119.800 -0.153 0.000 2.271 124 Q HA 0.453 4.792 4.340 -0.001 0.000 0.258 124 Q C -1.166 174.735 176.000 -0.165 0.000 0.936 124 Q CA -0.682 55.047 55.803 -0.125 0.000 0.909 124 Q CB 2.085 30.771 28.738 -0.086 0.000 1.253 124 Q HN 0.447 nan 8.270 nan 0.000 0.440 125 V N 6.747 126.558 119.914 -0.173 0.000 2.686 125 V HA 0.259 4.378 4.120 -0.001 0.000 0.295 125 V C -1.886 174.099 176.094 -0.181 0.000 1.055 125 V CA -1.229 60.911 62.300 -0.266 0.000 1.050 125 V CB 0.832 32.550 31.823 -0.175 0.000 0.984 125 V HN 0.831 nan 8.190 nan 0.000 0.482 126 P HA 0.126 nan 4.420 nan 0.000 0.272 126 P C 0.327 177.617 177.300 -0.016 0.000 1.240 126 P CA -0.197 62.860 63.100 -0.071 0.000 0.791 126 P CB 0.886 32.569 31.700 -0.028 0.000 0.978 127 A N 1.691 124.512 122.820 0.002 0.000 2.121 127 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 127 A C 1.324 178.926 177.584 0.031 0.000 1.154 127 A CA 1.683 53.727 52.037 0.013 0.000 0.679 127 A CB -1.098 17.908 19.000 0.011 0.000 0.795 127 A HN 0.642 nan 8.150 nan 0.000 0.458 128 D N -0.200 120.229 120.400 0.047 0.000 2.340 128 D HA 0.341 4.980 4.640 -0.001 0.000 0.217 128 D C 0.611 176.964 176.300 0.089 0.000 1.081 128 D CA 0.377 54.413 54.000 0.060 0.000 0.842 128 D CB -0.670 40.166 40.800 0.059 0.000 0.934 128 D HN 0.319 nan 8.370 nan 0.000 0.511 129 A N 0.507 123.395 122.820 0.114 0.000 2.565 129 A HA 0.207 4.526 4.320 -0.001 0.000 0.237 129 A C 0.335 177.982 177.584 0.106 0.000 1.053 129 A CA 0.223 52.364 52.037 0.174 0.000 0.755 129 A CB 0.291 19.409 19.000 0.198 0.000 0.980 129 A HN 0.170 nan 8.150 nan 0.000 0.506 130 Q N 1.215 121.069 119.800 0.089 0.000 2.413 130 Q HA 0.465 4.805 4.340 -0.001 0.000 0.276 130 Q C -2.710 173.307 176.000 0.028 0.000 1.099 130 Q CA -2.221 53.609 55.803 0.045 0.000 0.814 130 Q CB 1.263 30.016 28.738 0.026 0.000 1.379 130 Q HN 0.425 nan 8.270 nan 0.000 0.436 131 P HA -0.011 nan 4.420 nan 0.000 0.263 131 P C 0.718 178.008 177.300 -0.016 0.000 1.175 131 P CA 1.522 64.625 63.100 0.005 0.000 0.761 131 P CB 0.307 32.009 31.700 0.003 0.000 0.794 132 G N 1.897 110.679 108.800 -0.031 0.000 2.253 132 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.251 132 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.251 132 G C 0.043 174.877 174.900 -0.110 0.000 0.998 132 G CA -0.163 44.899 45.100 -0.063 0.000 0.621 132 G HN 0.516 nan 8.290 nan 0.000 0.524 133 D N 0.966 121.295 120.400 -0.117 0.000 2.414 133 D HA 0.490 5.130 4.640 -0.001 0.000 0.242 133 D C 0.402 176.479 176.300 -0.371 0.000 1.129 133 D CA 0.641 54.482 54.000 -0.264 0.000 0.885 133 D CB 1.184 41.838 40.800 -0.243 0.000 1.198 133 D HN 0.507 nan 8.370 nan 0.000 0.437 134 K N 2.058 122.139 120.400 -0.531 0.000 2.507 134 K HA 0.297 4.616 4.320 -0.001 0.000 0.251 134 K C -1.648 174.672 176.600 -0.467 0.000 0.943 134 K CA -0.730 55.318 56.287 -0.400 0.000 0.794 134 K CB 0.887 33.205 32.500 -0.302 0.000 1.188 134 K HN 0.279 nan 8.250 nan 0.000 0.428 135 Y N 2.233 122.582 120.300 0.082 0.000 2.338 135 Y HA 0.238 4.788 4.550 -0.001 0.000 0.328 135 Y C -0.230 175.786 175.900 0.192 0.000 0.965 135 Y CA -1.019 57.157 58.100 0.127 0.000 1.208 135 Y CB 1.259 39.798 38.460 0.132 0.000 1.132 135 Y HN 0.497 nan 8.280 nan 0.000 0.469 136 D N 2.556 123.131 120.400 0.292 0.000 2.382 136 D HA 0.343 4.982 4.640 -0.001 0.000 0.245 136 D C -0.627 175.861 176.300 0.313 0.000 1.120 136 D CA 0.221 54.391 54.000 0.283 0.000 0.890 136 D CB 1.909 42.824 40.800 0.192 0.000 1.201 136 D HN 0.207 nan 8.370 nan 0.000 0.433 137 V N 2.683 122.773 119.914 0.293 0.000 2.569 137 V HA 0.299 4.419 4.120 -0.001 0.000 0.301 137 V C -0.330 175.902 176.094 0.230 0.000 1.044 137 V CA -0.709 61.780 62.300 0.314 0.000 0.874 137 V CB 1.726 33.751 31.823 0.336 0.000 1.002 137 V HN 0.396 nan 8.190 nan 0.000 0.424 138 Q N 2.629 122.545 119.800 0.193 0.000 2.359 138 Q HA 0.638 4.978 4.340 -0.001 0.000 0.274 138 Q C -1.277 174.776 176.000 0.089 0.000 1.074 138 Q CA -0.889 54.990 55.803 0.127 0.000 0.810 138 Q CB 3.296 32.097 28.738 0.105 0.000 1.342 138 Q HN 0.541 nan 8.270 nan 0.000 0.427 139 V N 1.514 121.481 119.914 0.090 0.000 2.530 139 V HA 0.549 4.668 4.120 -0.001 0.000 0.282 139 V C -0.138 176.037 176.094 0.135 0.000 1.048 139 V CA -0.102 62.263 62.300 0.107 0.000 0.997 139 V CB 0.849 32.752 31.823 0.134 0.000 0.987 139 V HN 0.823 nan 8.190 nan 0.000 0.477 140 A N 4.842 127.744 122.820 0.136 0.000 2.374 140 A HA 0.808 5.127 4.320 -0.001 0.000 0.317 140 A C -1.453 176.209 177.584 0.130 0.000 1.094 140 A CA -0.580 51.519 52.037 0.103 0.000 0.765 140 A CB 1.340 20.343 19.000 0.004 0.000 1.268 140 A HN 0.799 nan 8.150 nan 0.000 0.438 141 Y N 1.514 121.790 120.300 -0.039 0.000 2.409 141 Y HA 0.592 5.143 4.550 0.001 0.000 0.343 141 Y C -0.126 175.681 175.900 -0.155 0.000 0.973 141 Y CA -0.349 57.658 58.100 -0.155 0.000 1.064 141 Y CB 1.557 39.890 38.460 -0.213 0.000 1.207 141 Y HN 0.877 nan 8.280 nan 0.000 0.452 142 Q N 2.803 121.973 119.800 -1.050 0.000 2.590 142 Q HA 0.404 4.743 4.340 -0.001 0.000 0.295 142 Q C -1.534 173.859 176.000 -1.011 0.000 0.973 142 Q CA -1.165 54.127 55.803 -0.853 0.000 0.768 142 Q CB 1.781 30.261 28.738 -0.430 0.000 1.479 142 Q HN 0.587 nan 8.270 nan 0.000 0.419 143 S N -0.012 115.381 115.700 -0.511 0.000 2.510 143 S HA 0.358 4.828 4.470 -0.001 0.000 0.279 143 S C -0.768 173.670 174.600 -0.269 0.000 1.284 143 S CA -0.096 57.920 58.200 -0.307 0.000 1.059 143 S CB 0.025 63.139 63.200 -0.144 0.000 0.901 143 S HN 0.490 nan 8.310 nan 0.000 0.491 144 R N 1.344 121.713 120.500 -0.218 0.000 2.774 144 R HA 0.379 4.718 4.340 -0.001 0.000 0.272 144 R C 0.816 177.052 176.300 -0.107 0.000 1.000 144 R CA -0.592 55.402 56.100 -0.177 0.000 0.906 144 R CB 1.193 31.368 30.300 -0.208 0.000 1.227 144 R HN 0.665 nan 8.270 nan 0.000 0.468 145 T N -3.518 110.980 114.554 -0.092 0.000 3.037 145 T HA 0.035 4.385 4.350 -0.001 0.000 0.252 145 T C 0.773 175.442 174.700 -0.051 0.000 1.073 145 T CA 0.631 62.696 62.100 -0.058 0.000 1.091 145 T CB 0.133 68.971 68.868 -0.050 0.000 0.935 145 T HN 0.676 nan 8.240 nan 0.000 0.488 146 T N -0.377 114.130 114.554 -0.078 0.000 2.906 146 T HA 0.506 4.856 4.350 -0.001 0.000 0.295 146 T C -0.648 173.965 174.700 -0.145 0.000 1.075 146 T CA -0.834 61.219 62.100 -0.078 0.000 1.005 146 T CB 1.271 70.095 68.868 -0.074 0.000 1.136 146 T HN 0.019 nan 8.240 nan 0.000 0.498 147 N N 0.862 119.463 118.700 -0.166 0.000 2.707 147 N HA -0.150 4.589 4.740 -0.001 0.000 0.253 147 N C -0.276 175.084 175.510 -0.250 0.000 0.998 147 N CA 0.858 53.652 53.050 -0.427 0.000 0.751 147 N CB -1.199 36.690 38.487 -0.997 0.000 0.920 147 N HN 0.837 nan 8.380 nan 0.000 0.539 148 E N 0.382 120.581 120.200 -0.002 0.000 2.437 148 E HA -0.005 4.345 4.350 -0.001 0.000 0.263 148 E C -0.146 176.585 176.600 0.218 0.000 1.030 148 E CA 0.043 56.481 56.400 0.062 0.000 0.934 148 E CB 0.524 30.282 29.700 0.096 0.000 0.943 148 E HN 0.109 nan 8.360 nan 0.000 0.444 149 D N 2.860 123.355 120.400 0.158 0.000 2.343 149 D HA 0.219 4.858 4.640 -0.001 0.000 0.255 149 D C -0.327 176.234 176.300 0.435 0.000 1.187 149 D CA 0.382 54.550 54.000 0.279 0.000 0.875 149 D CB 0.537 41.314 40.800 -0.039 0.000 1.136 149 D HN 0.199 nan 8.370 nan 0.000 0.469 150 L N 1.968 123.570 121.223 0.633 0.000 2.466 150 L HA 0.531 4.871 4.340 -0.001 0.000 0.258 150 L C -1.097 176.147 176.870 0.624 0.000 0.973 150 L CA -0.996 54.210 54.840 0.611 0.000 0.826 150 L CB 2.470 44.746 42.059 0.362 0.000 1.372 150 L HN 0.240 nan 8.230 nan 0.000 0.409 151 F N 1.659 121.804 119.950 0.325 0.000 3.287 151 F HA 0.555 5.081 4.527 -0.001 0.000 0.379 151 F C -0.494 175.362 175.800 0.094 0.000 1.268 151 F CA 0.107 58.158 58.000 0.085 0.000 1.220 151 F CB 1.455 40.325 39.000 -0.216 0.000 1.687 151 F HN 0.453 nan 8.300 nan 0.000 0.648 152 T N 3.092 117.594 114.554 -0.086 0.000 2.665 152 T HA 0.402 4.752 4.350 -0.001 0.000 0.303 152 T C -1.421 173.290 174.700 0.018 0.000 1.334 152 T CA -0.643 61.494 62.100 0.062 0.000 1.011 152 T CB 1.099 70.051 68.868 0.139 0.000 1.573 152 T HN 0.616 nan 8.240 nan 0.000 0.492 153 N N 0.143 118.874 118.700 0.053 0.000 2.563 153 N HA 0.398 5.137 4.740 -0.001 0.000 0.288 153 N C 1.255 176.777 175.510 0.020 0.000 1.246 153 N CA -0.534 52.533 53.050 0.030 0.000 0.946 153 N CB -0.268 38.244 38.487 0.041 0.000 1.213 153 N HN 0.250 nan 8.380 nan 0.000 0.578 154 V N 0.159 120.074 119.914 0.001 0.000 2.343 154 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 154 V C 1.977 178.083 176.094 0.020 0.000 1.051 154 V CA 1.827 64.129 62.300 0.003 0.000 1.036 154 V CB -0.772 31.044 31.823 -0.010 0.000 0.654 154 V HN 0.659 nan 8.190 nan 0.000 0.451 155 K N -0.545 119.868 120.400 0.023 0.000 2.365 155 K HA 0.068 4.388 4.320 -0.001 0.000 0.197 155 K C 0.511 177.136 176.600 0.041 0.000 1.042 155 K CA -0.011 56.293 56.287 0.029 0.000 0.987 155 K CB 0.053 32.568 32.500 0.025 0.000 0.779 155 K HN 0.322 nan 8.250 nan 0.000 0.484 156 K N 2.448 122.880 120.400 0.052 0.000 3.156 156 K HA -0.180 4.139 4.320 -0.001 0.000 0.266 156 K C -0.556 176.083 176.600 0.065 0.000 0.966 156 K CA 0.978 57.307 56.287 0.070 0.000 0.719 156 K CB -1.466 31.081 32.500 0.077 0.000 1.333 156 K HN 0.462 nan 8.250 nan 0.000 0.468 157 D N -0.603 119.832 120.400 0.057 0.000 2.425 157 D HA 0.026 4.666 4.640 -0.001 0.000 0.274 157 D C 1.107 177.444 176.300 0.062 0.000 1.242 157 D CA -0.372 53.659 54.000 0.052 0.000 1.060 157 D CB 0.346 41.170 40.800 0.040 0.000 1.112 157 D HN 0.195 nan 8.370 nan 0.000 0.561 158 E N -0.615 119.618 120.200 0.054 0.000 2.077 158 E HA -0.284 4.066 4.350 -0.001 0.000 0.193 158 E C 1.693 178.333 176.600 0.066 0.000 0.989 158 E CA 1.172 57.608 56.400 0.060 0.000 0.800 158 E CB 0.015 29.744 29.700 0.048 0.000 0.746 158 E HN 0.623 nan 8.360 nan 0.000 0.452 159 E N -0.614 119.619 120.200 0.056 0.000 2.110 159 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 159 E C 1.978 178.625 176.600 0.079 0.000 0.988 159 E CA 1.227 57.661 56.400 0.056 0.000 0.804 159 E CB -0.264 29.462 29.700 0.043 0.000 0.745 159 E HN 0.330 nan 8.360 nan 0.000 0.458 160 G N 1.175 110.026 108.800 0.084 0.000 2.402 160 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 160 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 160 G C 1.589 176.569 174.900 0.134 0.000 1.162 160 G CA 0.544 45.708 45.100 0.106 0.000 0.777 160 G HN 0.199 nan 8.290 nan 0.000 0.539 161 L N -0.020 121.280 121.223 0.128 0.000 2.093 161 L HA 0.111 4.451 4.340 -0.001 0.000 0.208 161 L C 1.781 178.748 176.870 0.161 0.000 1.085 161 L CA 0.081 55.017 54.840 0.159 0.000 0.755 161 L CB -0.534 41.610 42.059 0.142 0.000 0.904 161 L HN 0.152 nan 8.230 nan 0.000 0.435 165 A N 1.626 124.379 122.820 -0.113 0.000 1.908 165 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 165 A C 1.636 179.081 177.584 -0.232 0.000 1.181 165 A CA 1.475 53.337 52.037 -0.291 0.000 0.627 165 A CB -1.204 17.850 19.000 0.091 0.000 0.818 165 A HN 0.753 nan 8.150 nan 0.000 0.445 166 W N 1.162 122.354 121.300 -0.181 0.000 2.335 166 W HA -0.180 4.479 4.660 -0.001 0.000 0.311 166 W C 1.882 178.243 176.519 -0.263 0.000 1.213 166 W CA 2.433 59.676 57.345 -0.170 0.000 1.274 166 W CB -0.898 28.488 29.460 -0.123 0.000 1.148 166 W HN 0.364 nan 8.180 nan 0.000 0.498 167 T N 1.319 115.725 114.554 -0.247 0.000 2.684 167 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 167 T C 1.479 175.802 174.700 -0.628 0.000 1.036 167 T CA 2.165 63.957 62.100 -0.514 0.000 1.148 167 T CB -0.727 67.672 68.868 -0.782 0.000 0.863 167 T HN 0.010 nan 8.240 nan 0.000 0.436 168 F N 1.175 120.841 119.950 -0.475 0.000 2.664 168 F HA 0.104 4.631 4.527 -0.000 0.000 0.296 168 F C 2.699 178.253 175.800 -0.411 0.000 1.125 168 F CA 0.766 58.499 58.000 -0.444 0.000 1.444 168 F CB -0.636 37.979 39.000 -0.643 0.000 1.114 168 F HN 0.245 nan 8.300 nan 0.000 0.576 169 T N -4.179 110.173 114.554 -0.337 0.000 3.040 169 T HA 0.043 4.393 4.350 -0.001 0.000 0.252 169 T C 1.466 175.914 174.700 -0.420 0.000 1.064 169 T CA 0.595 62.520 62.100 -0.292 0.000 1.110 169 T CB 0.211 68.935 68.868 -0.241 0.000 0.921 169 T HN 0.073 nan 8.240 nan 0.000 0.480 170 Q N -0.095 119.273 119.800 -0.721 0.000 2.101 170 Q HA 0.334 4.674 4.340 -0.001 0.000 0.236 170 Q C 1.627 177.195 176.000 -0.719 0.000 0.772 170 Q CA 0.558 55.830 55.803 -0.885 0.000 0.944 170 Q CB 0.859 28.595 28.738 -1.670 0.000 1.171 170 Q HN 0.579 nan 8.270 nan 0.000 0.463 171 G N 0.536 108.943 108.800 -0.655 0.000 3.523 171 G HA2 0.277 4.236 3.960 -0.001 0.000 0.270 171 G HA3 0.277 4.236 3.960 -0.001 0.000 0.270 171 G C 0.225 174.996 174.900 -0.215 0.000 1.134 171 G CA -0.008 44.917 45.100 -0.292 0.000 0.825 171 G HN -0.028 nan 8.290 nan 0.000 0.534 172 I N 0.971 121.424 120.570 -0.196 0.000 2.339 172 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 172 I C -0.401 175.678 176.117 -0.064 0.000 0.994 172 I CA -1.047 60.182 61.300 -0.118 0.000 1.191 172 I CB 1.531 39.490 38.000 -0.068 0.000 1.343 172 I HN 0.102 nan 8.210 nan 0.000 0.458 173 E N 6.504 126.679 120.200 -0.042 0.000 2.063 173 E HA 0.198 4.548 4.350 -0.001 0.000 0.265 173 E C -0.581 176.021 176.600 0.003 0.000 0.919 173 E CA -0.644 55.747 56.400 -0.015 0.000 0.756 173 E CB 0.843 30.532 29.700 -0.017 0.000 1.120 173 E HN 0.412 nan 8.360 nan 0.000 0.414 174 Q N 1.625 121.443 119.800 0.029 0.000 2.417 174 Q HA 0.337 4.676 4.340 -0.001 0.000 0.241 174 Q C 0.239 176.260 176.000 0.035 0.000 1.008 174 Q CA -0.015 55.823 55.803 0.058 0.000 0.901 174 Q CB 1.544 30.337 28.738 0.092 0.000 1.259 174 Q HN 0.664 nan 8.270 nan 0.000 0.489 175 G N -0.167 108.657 108.800 0.039 0.000 3.175 175 G HA2 0.766 4.725 3.960 -0.001 0.000 0.255 175 G HA3 0.766 4.725 3.960 -0.001 0.000 0.255 175 G C -1.423 173.497 174.900 0.033 0.000 1.352 175 G CA -0.580 44.453 45.100 -0.112 0.000 1.037 175 G HN 0.647 nan 8.290 nan 0.000 0.556 176 Y N -3.061 117.301 120.300 0.103 0.000 2.774 176 Y HA 0.636 5.186 4.550 -0.001 0.000 0.346 176 Y C -1.438 174.530 175.900 0.114 0.000 1.222 176 Y CA -1.523 56.650 58.100 0.123 0.000 1.088 176 Y CB 0.931 39.449 38.460 0.097 0.000 1.354 176 Y HN 0.474 nan 8.280 nan 0.000 0.455 177 I N 2.831 123.669 120.570 0.446 0.000 2.378 177 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 177 I C -0.874 175.493 176.117 0.417 0.000 0.992 177 I CA -0.684 60.842 61.300 0.376 0.000 1.154 177 I CB 1.896 40.047 38.000 0.252 0.000 1.315 177 I HN 0.717 nan 8.210 nan 0.000 0.448 178 Q N 5.319 125.311 119.800 0.320 0.000 2.413 178 Q HA 0.734 5.073 4.340 -0.001 0.000 0.276 178 Q C -1.691 174.381 176.000 0.119 0.000 1.099 178 Q CA -0.999 54.881 55.803 0.129 0.000 0.814 178 Q CB 2.705 31.405 28.738 -0.063 0.000 1.379 178 Q HN 0.357 nan 8.270 nan 0.000 0.436 179 V N 1.577 121.532 119.914 0.068 0.000 2.407 179 V HA 0.178 4.297 4.120 -0.001 0.000 0.278 179 V C 0.015 176.125 176.094 0.027 0.000 1.037 179 V CA -0.608 61.731 62.300 0.066 0.000 0.900 179 V CB 0.991 32.858 31.823 0.073 0.000 0.983 179 V HN 0.887 nan 8.190 nan 0.000 0.459 180 E N 3.375 123.594 120.200 0.033 0.000 2.608 180 E HA -0.011 4.338 4.350 -0.001 0.000 0.259 180 E C 0.241 176.845 176.600 0.006 0.000 0.951 180 E CA 0.459 56.870 56.400 0.019 0.000 0.945 180 E CB 0.428 30.142 29.700 0.023 0.000 0.916 180 E HN 0.756 nan 8.360 nan 0.000 0.477 181 S N 3.006 118.703 115.700 -0.005 0.000 2.562 181 S HA 0.049 4.518 4.470 -0.001 0.000 0.281 181 S C -0.356 174.243 174.600 -0.002 0.000 1.333 181 S CA -0.414 57.781 58.200 -0.009 0.000 1.052 181 S CB 0.701 63.891 63.200 -0.017 0.000 0.884 181 S HN 0.583 nan 8.310 nan 0.000 0.506 182 T N 3.715 118.268 114.554 -0.002 0.000 2.871 182 T HA 0.147 4.497 4.350 -0.001 0.000 0.296 182 T C 0.908 175.608 174.700 -0.000 0.000 0.998 182 T CA -0.121 61.980 62.100 0.001 0.000 1.162 182 T CB -0.152 68.716 68.868 0.001 0.000 0.947 182 T HN 0.775 nan 8.240 nan 0.000 0.536 183 T N 1.335 115.890 114.554 0.002 0.000 2.898 183 T HA 0.535 4.885 4.350 -0.001 0.000 0.301 183 T C 0.348 175.049 174.700 0.001 0.000 1.049 183 T CA -0.907 61.194 62.100 0.002 0.000 1.095 183 T CB 0.755 69.626 68.868 0.004 0.000 0.976 183 T HN 0.636 nan 8.240 nan 0.000 0.539 184 S N 0.000 115.700 115.700 0.001 0.000 2.498 184 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 184 S CA 0.000 58.200 58.200 0.000 0.000 1.107 184 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 184 S HN 0.000 nan 8.310 nan 0.000 0.517