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 2bp7_1_H DATA FIRST_RESID 2 DATA SEQUENCE ATTTMTMIQA LRSAMDVMLE RDDNVVVYGQ DVGYFGGVFR CTEGLQTKYG DATA SEQUENCE KSRVFDAPIS ESGIVGTAVG MGAYGLRPVV EIQFADYFYP ASDQIVSEMA DATA SEQUENCE RLRYRSAGEF IAPLTLRMPC GGGIYGGQTH SQSPEAMFTQ VCGLRTVMPS DATA SEQUENCE NPYDAKGLLI ASIECDDPVI FLEPKRLYNG PFDGHHDRPV TPWSKHPHSA DATA SEQUENCE VPDGYYTVPL DKAAITRPGN DVSVLTYGTT VYVAQVAAEE SGVDAEVIDL DATA SEQUENCE RSLWPLDLDT IVESVKKTGR CVVVHEATRT CGFGAELVSL VQEHCFHHLE DATA SEQUENCE APIERVTGWD TPYPHAQEWA YFPGPSRVGA ALKKVMEV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 T N 0.677 115.230 114.554 -0.001 0.000 2.912 3 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 3 T C -1.108 173.599 174.700 0.012 0.000 1.052 3 T CA -0.097 62.003 62.100 -0.001 0.000 0.996 3 T CB 1.824 70.688 68.868 -0.006 0.000 1.070 3 T HN 0.829 nan 8.240 nan 0.000 0.465 4 T N 1.770 116.337 114.554 0.020 0.000 2.909 4 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 4 T C -0.338 174.385 174.700 0.039 0.000 1.073 4 T CA -0.639 61.478 62.100 0.028 0.000 0.999 4 T CB 1.655 70.540 68.868 0.027 0.000 1.098 4 T HN 0.507 nan 8.240 nan 0.000 0.477 5 T N 3.398 117.980 114.554 0.047 0.000 2.738 5 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 5 T C 0.029 174.772 174.700 0.070 0.000 0.913 5 T CA -0.259 61.882 62.100 0.067 0.000 1.103 5 T CB -0.157 68.757 68.868 0.077 0.000 0.880 5 T HN 0.331 nan 8.240 nan 0.000 0.526 6 M N 2.179 121.817 119.600 0.063 0.000 2.662 6 M HA 0.573 5.053 4.480 -0.000 0.000 0.310 6 M C 0.726 177.055 176.300 0.050 0.000 1.204 6 M CA -1.323 54.005 55.300 0.048 0.000 0.891 6 M CB 1.649 34.258 32.600 0.015 0.000 1.732 6 M HN 0.849 nan 8.290 nan 0.000 0.467 7 T N -1.695 112.909 114.554 0.083 0.000 2.824 7 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 7 T C 1.269 175.937 174.700 -0.052 0.000 0.975 7 T CA -0.019 62.163 62.100 0.137 0.000 0.966 7 T CB 0.829 69.864 68.868 0.279 0.000 1.054 7 T HN 0.665 nan 8.240 nan 0.000 0.533 8 M N 0.507 120.072 119.600 -0.059 0.000 2.080 8 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 8 M C 2.279 178.597 176.300 0.031 0.000 1.068 8 M CA 1.400 56.700 55.300 -0.000 0.000 1.109 8 M CB -1.784 30.953 32.600 0.228 0.000 1.342 8 M HN 0.734 nan 8.290 nan 0.000 0.405 9 I N -0.097 120.466 120.570 -0.012 0.000 2.113 9 I HA -0.408 3.762 4.170 -0.000 0.000 0.242 9 I C 2.737 178.795 176.117 -0.098 0.000 1.064 9 I CA 2.504 63.685 61.300 -0.198 0.000 1.320 9 I CB -0.672 37.186 38.000 -0.236 0.000 1.028 9 I HN 0.524 nan 8.210 nan 0.000 0.406 10 Q N 0.233 120.008 119.800 -0.041 0.000 2.084 10 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 10 Q C 2.455 178.438 176.000 -0.029 0.000 0.978 10 Q CA 1.683 57.470 55.803 -0.027 0.000 0.844 10 Q CB -0.308 28.432 28.738 0.003 0.000 0.898 10 Q HN 0.605 nan 8.270 nan 0.000 0.426 11 A N 0.942 123.742 122.820 -0.033 0.000 1.883 11 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 11 A C 2.088 179.643 177.584 -0.048 0.000 1.186 11 A CA 1.295 53.311 52.037 -0.035 0.000 0.624 11 A CB -0.761 18.207 19.000 -0.054 0.000 0.822 11 A HN 0.284 nan 8.150 nan 0.000 0.444 12 L N -1.187 120.010 121.223 -0.043 0.000 2.017 12 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 12 L C 2.762 179.580 176.870 -0.087 0.000 1.073 12 L CA 1.873 56.676 54.840 -0.062 0.000 0.745 12 L CB -0.503 41.547 42.059 -0.015 0.000 0.894 12 L HN 0.452 nan 8.230 nan 0.000 0.432 13 R N -0.399 120.058 120.500 -0.071 0.000 2.105 13 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 13 R C 2.550 178.825 176.300 -0.043 0.000 1.135 13 R CA 1.792 57.855 56.100 -0.060 0.000 0.967 13 R CB -0.256 30.012 30.300 -0.053 0.000 0.861 13 R HN 0.221 nan 8.270 nan 0.000 0.442 14 S N -0.472 115.207 115.700 -0.034 0.000 2.368 14 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 14 S C 1.918 176.498 174.600 -0.033 0.000 1.029 14 S CA 1.110 59.302 58.200 -0.013 0.000 0.988 14 S CB -0.221 62.982 63.200 0.005 0.000 0.838 14 S HN 0.555 nan 8.310 nan 0.000 0.462 15 A N 0.924 123.695 122.820 -0.082 0.000 1.883 15 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 15 A C 2.488 179.995 177.584 -0.128 0.000 1.186 15 A CA 2.100 54.057 52.037 -0.132 0.000 0.624 15 A CB -0.835 18.038 19.000 -0.212 0.000 0.822 15 A HN 0.543 nan 8.150 nan 0.000 0.444 16 M N -0.713 118.807 119.600 -0.134 0.000 2.229 16 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 16 M C 2.015 178.241 176.300 -0.124 0.000 1.063 16 M CA 1.927 57.140 55.300 -0.144 0.000 1.114 16 M CB -1.329 31.187 32.600 -0.141 0.000 1.387 16 M HN 0.827 nan 8.290 nan 0.000 0.420 17 D N 0.032 120.405 120.400 -0.046 0.000 2.097 17 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 17 D C 1.801 178.126 176.300 0.042 0.000 0.989 17 D CA 1.610 55.641 54.000 0.051 0.000 0.827 17 D CB -0.120 40.741 40.800 0.102 0.000 0.966 17 D HN 0.267 nan 8.370 nan 0.000 0.456 18 V N -0.198 119.729 119.914 0.021 0.000 2.255 18 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 18 V C 2.837 178.920 176.094 -0.019 0.000 1.051 18 V CA 1.981 64.303 62.300 0.038 0.000 1.018 18 V CB -0.634 31.231 31.823 0.070 0.000 0.641 18 V HN 0.291 nan 8.190 nan 0.000 0.445 19 M N -1.340 118.218 119.600 -0.070 0.000 2.175 19 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 19 M C 2.171 178.369 176.300 -0.169 0.000 1.063 19 M CA 1.098 56.331 55.300 -0.112 0.000 1.119 19 M CB -1.283 31.244 32.600 -0.122 0.000 1.377 19 M HN 0.408 nan 8.290 nan 0.000 0.415 20 L N 0.548 121.613 121.223 -0.263 0.000 2.081 20 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 20 L C 2.441 179.070 176.870 -0.402 0.000 1.080 20 L CA 2.549 57.096 54.840 -0.489 0.000 0.754 20 L CB -1.195 40.276 42.059 -0.980 0.000 0.893 20 L HN 0.594 nan 8.230 nan 0.000 0.433 21 E N -0.694 119.405 120.200 -0.167 0.000 2.075 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 21 E C 2.366 178.963 176.600 -0.004 0.000 0.969 21 E CA 0.831 57.270 56.400 0.065 0.000 0.815 21 E CB -0.203 29.609 29.700 0.187 0.000 0.776 21 E HN 0.215 nan 8.360 nan 0.000 0.457 22 R N 0.226 120.692 120.500 -0.057 0.000 2.105 22 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 22 R C -0.261 175.981 176.300 -0.097 0.000 1.135 22 R CA 1.592 57.631 56.100 -0.102 0.000 0.967 22 R CB -0.000 30.192 30.300 -0.180 0.000 0.861 22 R HN 0.149 nan 8.270 nan 0.000 0.442 23 D N -1.028 119.317 120.400 -0.091 0.000 2.696 23 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 23 D C -0.464 175.801 176.300 -0.058 0.000 1.188 23 D CA -0.468 53.487 54.000 -0.074 0.000 0.876 23 D CB 1.424 42.174 40.800 -0.084 0.000 1.334 23 D HN -0.068 nan 8.370 nan 0.000 0.540 24 D N 2.142 122.526 120.400 -0.028 0.000 2.178 24 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 24 D C 0.963 177.262 176.300 -0.003 0.000 0.974 24 D CA 0.697 54.693 54.000 -0.007 0.000 0.841 24 D CB 0.378 41.186 40.800 0.012 0.000 0.953 24 D HN 0.426 nan 8.370 nan 0.000 0.478 25 N N 0.562 119.263 118.700 0.002 0.000 2.494 25 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 25 N C 0.459 175.972 175.510 0.005 0.000 1.076 25 N CA 0.070 53.133 53.050 0.022 0.000 0.908 25 N CB 0.458 38.968 38.487 0.039 0.000 0.967 25 N HN 0.043 nan 8.380 nan 0.000 0.449 26 V N 1.570 121.464 119.914 -0.034 0.000 2.637 26 V HA 0.108 4.228 4.120 -0.000 0.000 0.296 26 V C 0.346 176.407 176.094 -0.054 0.000 1.046 26 V CA 0.008 62.272 62.300 -0.061 0.000 1.066 26 V CB 1.492 33.248 31.823 -0.112 0.000 0.968 26 V HN -0.172 nan 8.190 nan 0.000 0.483 27 V N 5.029 124.925 119.914 -0.031 0.000 2.888 27 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 27 V C -0.699 175.379 176.094 -0.027 0.000 1.114 27 V CA -0.533 61.777 62.300 0.016 0.000 0.940 27 V CB 2.534 34.435 31.823 0.129 0.000 1.021 27 V HN 0.558 nan 8.190 nan 0.000 0.426 28 V N 5.675 125.550 119.914 -0.065 0.000 2.531 28 V HA 0.731 4.851 4.120 -0.000 0.000 0.301 28 V C -1.028 174.944 176.094 -0.203 0.000 1.034 28 V CA -0.556 61.657 62.300 -0.146 0.000 0.865 28 V CB 1.481 33.217 31.823 -0.144 0.000 0.995 28 V HN 0.943 nan 8.190 nan 0.000 0.424 29 Y N 2.351 122.400 120.300 -0.418 0.000 2.689 29 Y HA 0.975 5.525 4.550 -0.000 0.000 0.333 29 Y C -0.201 175.540 175.900 -0.266 0.000 1.208 29 Y CA -0.318 57.445 58.100 -0.561 0.000 1.055 29 Y CB 1.644 39.306 38.460 -1.329 0.000 1.304 29 Y HN 1.035 nan 8.280 nan 0.000 0.455 30 G N 0.507 109.289 108.800 -0.030 0.000 2.327 30 G HA2 0.259 4.219 3.960 -0.000 0.000 0.291 30 G HA3 0.259 4.219 3.960 -0.000 0.000 0.291 30 G C -2.132 172.823 174.900 0.092 0.000 1.290 30 G CA -1.370 43.731 45.100 0.002 0.000 0.857 30 G HN 0.771 nan 8.290 nan 0.000 0.520 31 Q N 0.993 120.850 119.800 0.095 0.000 2.271 31 Q HA 0.342 4.681 4.340 -0.000 0.000 0.273 31 Q C -0.176 175.898 176.000 0.123 0.000 1.051 31 Q CA 0.640 56.510 55.803 0.111 0.000 0.901 31 Q CB 0.409 29.211 28.738 0.106 0.000 1.174 31 Q HN 0.545 nan 8.270 nan 0.000 0.385 32 D N 1.278 121.756 120.400 0.131 0.000 3.012 32 D HA -0.194 4.446 4.640 -0.000 0.000 0.222 32 D C 0.432 176.875 176.300 0.238 0.000 1.167 32 D CA 0.519 54.626 54.000 0.178 0.000 0.854 32 D CB -1.126 39.759 40.800 0.141 0.000 1.107 32 D HN 0.366 nan 8.370 nan 0.000 0.421 33 V N -0.135 119.876 119.914 0.161 0.000 2.719 33 V HA -0.028 4.092 4.120 -0.000 0.000 0.252 33 V C 2.378 178.542 176.094 0.117 0.000 1.065 33 V CA 2.035 64.401 62.300 0.111 0.000 1.086 33 V CB 0.207 32.049 31.823 0.031 0.000 0.700 33 V HN 0.422 nan 8.190 nan 0.000 0.467 34 G N -1.326 107.574 108.800 0.167 0.000 2.679 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.185 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.185 34 G C 1.243 176.269 174.900 0.211 0.000 1.656 34 G CA 0.840 46.054 45.100 0.190 0.000 0.892 34 G HN 0.335 nan 8.290 nan 0.000 0.389 35 Y N 0.277 120.663 120.300 0.144 0.000 2.040 35 Y HA -0.251 4.299 4.550 -0.000 0.000 0.275 35 Y C 2.397 178.391 175.900 0.156 0.000 1.171 35 Y CA 2.617 60.798 58.100 0.136 0.000 1.123 35 Y CB -0.436 38.106 38.460 0.136 0.000 0.963 35 Y HN 0.193 nan 8.280 nan 0.000 0.493 36 F N 0.443 120.544 119.950 0.253 0.000 2.502 36 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 36 F C 1.805 177.630 175.800 0.042 0.000 1.111 36 F CA 1.327 59.420 58.000 0.155 0.000 1.445 36 F CB -0.435 38.663 39.000 0.164 0.000 1.081 36 F HN 0.243 nan 8.300 nan 0.000 0.558 37 G N 0.441 109.247 108.800 0.010 0.000 2.160 37 G HA2 0.049 4.009 3.960 -0.000 0.000 0.251 37 G HA3 0.049 4.009 3.960 -0.000 0.000 0.251 37 G C 0.657 175.504 174.900 -0.088 0.000 1.008 37 G CA 0.272 45.313 45.100 -0.098 0.000 0.724 37 G HN 1.536 nan 8.290 nan 0.000 0.514 38 G N -2.733 106.126 108.800 0.097 0.000 2.785 38 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 38 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 38 G C 0.958 175.984 174.900 0.209 0.000 1.155 38 G CA 0.586 45.789 45.100 0.171 0.000 0.760 38 G HN 1.819 nan 8.290 nan 0.000 0.624 39 V N -0.901 119.184 119.914 0.285 0.000 2.867 39 V HA 0.155 4.275 4.120 -0.000 0.000 0.260 39 V C 1.869 177.864 176.094 -0.164 0.000 1.099 39 V CA 2.236 64.649 62.300 0.187 0.000 1.122 39 V CB -0.673 31.136 31.823 -0.023 0.000 0.708 39 V HN 0.783 nan 8.190 nan 0.000 0.490 40 F N 0.006 119.979 119.950 0.038 0.000 2.668 40 F HA 0.547 5.074 4.527 -0.000 0.000 0.301 40 F C 1.541 177.235 175.800 -0.177 0.000 1.106 40 F CA -0.426 57.531 58.000 -0.073 0.000 1.289 40 F CB 0.132 39.049 39.000 -0.137 0.000 1.006 40 F HN -0.040 nan 8.300 nan 0.000 0.535 41 R N -1.934 118.539 120.500 -0.045 0.000 3.977 41 R HA -0.268 4.072 4.340 -0.000 0.000 0.428 41 R C 1.245 177.478 176.300 -0.111 0.000 1.079 41 R CA 0.850 56.872 56.100 -0.130 0.000 1.269 41 R CB -2.443 27.788 30.300 -0.114 0.000 1.856 41 R HN 0.410 nan 8.270 nan 0.000 0.551 42 C N -0.102 119.146 119.300 -0.087 0.000 2.422 42 C HA -0.063 4.397 4.460 -0.000 0.000 0.286 42 C C 2.112 177.057 174.990 -0.074 0.000 1.412 42 C CA 1.492 60.447 59.018 -0.105 0.000 1.786 42 C CB -0.670 27.008 27.740 -0.103 0.000 1.835 42 C HN 0.697 nan 8.230 nan 0.000 0.533 43 T N -3.082 111.436 114.554 -0.061 0.000 3.252 43 T HA 0.144 4.494 4.350 -0.000 0.000 0.286 43 T C -0.016 174.651 174.700 -0.055 0.000 1.013 43 T CA -0.113 61.958 62.100 -0.048 0.000 0.914 43 T CB -0.209 68.642 68.868 -0.028 0.000 1.131 43 T HN 0.354 nan 8.240 nan 0.000 0.529 44 E N 1.605 121.751 120.200 -0.089 0.000 2.529 44 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 44 E C 1.471 178.026 176.600 -0.075 0.000 0.966 44 E CA 1.369 57.700 56.400 -0.114 0.000 0.937 44 E CB 0.473 30.093 29.700 -0.134 0.000 0.923 44 E HN 0.654 nan 8.360 nan 0.000 0.468 45 G N 3.121 111.867 108.800 -0.090 0.000 2.220 45 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.269 45 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.269 45 G C 1.026 175.919 174.900 -0.012 0.000 0.977 45 G CA 0.682 45.741 45.100 -0.069 0.000 0.634 45 G HN 0.519 nan 8.290 nan 0.000 0.539 46 L N -0.121 121.122 121.223 0.033 0.000 2.046 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 46 L C 2.880 179.859 176.870 0.181 0.000 1.077 46 L CA 2.204 57.132 54.840 0.147 0.000 0.747 46 L CB -0.482 41.641 42.059 0.106 0.000 0.896 46 L HN 0.534 nan 8.230 nan 0.000 0.432 47 Q N -0.171 119.688 119.800 0.098 0.000 2.020 47 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 47 Q C 2.087 178.132 176.000 0.076 0.000 0.982 47 Q CA 2.365 58.235 55.803 0.112 0.000 0.838 47 Q CB -0.060 28.741 28.738 0.105 0.000 0.899 47 Q HN 0.395 nan 8.270 nan 0.000 0.423 48 T N 1.062 115.620 114.554 0.007 0.000 2.699 48 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 48 T C 1.672 176.345 174.700 -0.045 0.000 1.036 48 T CA 1.849 63.932 62.100 -0.028 0.000 1.147 48 T CB -0.198 68.626 68.868 -0.074 0.000 0.862 48 T HN 0.318 nan 8.240 nan 0.000 0.446 49 K N -0.536 119.820 120.400 -0.074 0.000 2.062 49 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 49 K C 1.501 177.900 176.600 -0.336 0.000 1.051 49 K CA 1.198 57.334 56.287 -0.250 0.000 0.941 49 K CB -0.002 32.270 32.500 -0.379 0.000 0.719 49 K HN 0.435 nan 8.250 nan 0.000 0.440 50 Y N -0.728 119.577 120.300 0.008 0.000 2.444 50 Y HA 0.296 4.846 4.550 -0.000 0.000 0.252 50 Y C 0.615 176.534 175.900 0.031 0.000 1.091 50 Y CA 0.160 58.270 58.100 0.017 0.000 1.276 50 Y CB 1.647 40.117 38.460 0.017 0.000 1.170 50 Y HN 0.240 nan 8.280 nan 0.000 0.517 51 G N 0.468 109.368 108.800 0.167 0.000 2.629 51 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 51 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 51 G C 0.047 175.040 174.900 0.156 0.000 1.232 51 G CA -0.510 44.666 45.100 0.127 0.000 0.803 51 G HN 0.123 nan 8.290 nan 0.000 0.638 52 K N 0.060 120.539 120.400 0.131 0.000 2.074 52 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 52 K C 2.760 179.466 176.600 0.176 0.000 1.048 52 K CA 2.011 58.391 56.287 0.154 0.000 0.926 52 K CB -0.219 32.325 32.500 0.073 0.000 0.713 52 K HN 0.375 nan 8.250 nan 0.000 0.444 53 S N 0.309 116.066 115.700 0.096 0.000 2.474 53 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 53 S C 1.465 176.179 174.600 0.191 0.000 0.997 53 S CA 0.874 59.111 58.200 0.061 0.000 0.949 53 S CB 0.002 63.211 63.200 0.016 0.000 0.766 53 S HN 0.244 nan 8.310 nan 0.000 0.517 54 R N -0.197 120.443 120.500 0.233 0.000 2.342 54 R HA 0.295 4.635 4.340 -0.000 0.000 0.204 54 R C -0.388 176.013 176.300 0.168 0.000 0.882 54 R CA 0.418 56.629 56.100 0.184 0.000 1.041 54 R CB 0.616 30.977 30.300 0.102 0.000 1.188 54 R HN 0.182 nan 8.270 nan 0.000 0.598 55 V N 2.863 122.908 119.914 0.219 0.000 2.569 55 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 55 V C -1.073 175.155 176.094 0.223 0.000 1.044 55 V CA -0.865 61.493 62.300 0.097 0.000 0.874 55 V CB 1.546 33.419 31.823 0.084 0.000 1.002 55 V HN 0.205 nan 8.190 nan 0.000 0.424 56 F N 0.792 120.818 119.950 0.126 0.000 2.713 56 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 56 F C -0.646 175.242 175.800 0.148 0.000 1.141 56 F CA -1.187 56.879 58.000 0.110 0.000 0.939 56 F CB 1.071 40.097 39.000 0.043 0.000 1.325 56 F HN 0.344 nan 8.300 nan 0.000 0.453 57 D N 1.448 122.069 120.400 0.368 0.000 2.341 57 D HA 0.507 5.147 4.640 -0.000 0.000 0.245 57 D C -0.360 176.144 176.300 0.339 0.000 1.106 57 D CA 0.301 54.463 54.000 0.270 0.000 0.905 57 D CB 1.897 42.824 40.800 0.213 0.000 1.202 57 D HN 0.871 nan 8.370 nan 0.000 0.426 58 A N 2.267 125.239 122.820 0.253 0.000 2.350 58 A HA 0.697 5.017 4.320 -0.000 0.000 0.318 58 A C -2.454 175.228 177.584 0.162 0.000 1.132 58 A CA -1.227 50.966 52.037 0.260 0.000 0.811 58 A CB 0.934 20.122 19.000 0.313 0.000 1.313 58 A HN 0.295 nan 8.150 nan 0.000 0.454 59 P HA 0.338 nan 4.420 nan 0.000 0.274 59 P C -0.627 176.722 177.300 0.081 0.000 1.256 59 P CA -0.301 62.851 63.100 0.086 0.000 0.795 59 P CB 0.299 32.041 31.700 0.070 0.000 1.038 60 I N 0.451 121.051 120.570 0.051 0.000 2.270 60 I HA 0.161 4.331 4.170 -0.000 0.000 0.300 60 I C 0.418 176.558 176.117 0.038 0.000 1.186 60 I CA 0.565 61.888 61.300 0.038 0.000 1.431 60 I CB -0.712 37.291 38.000 0.005 0.000 1.485 60 I HN 0.134 nan 8.210 nan 0.000 0.650 61 S N 3.301 119.039 115.700 0.063 0.000 2.511 61 S HA 0.261 4.731 4.470 -0.000 0.000 0.233 61 S C 0.624 175.276 174.600 0.087 0.000 1.104 61 S CA -0.611 57.628 58.200 0.065 0.000 1.129 61 S CB 0.766 64.004 63.200 0.063 0.000 1.159 61 S HN 0.509 nan 8.310 nan 0.000 0.451 62 E N 1.878 122.131 120.200 0.088 0.000 2.070 62 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 62 E C 2.135 178.796 176.600 0.101 0.000 1.004 62 E CA 2.122 58.584 56.400 0.105 0.000 0.805 62 E CB -0.128 29.648 29.700 0.128 0.000 0.744 62 E HN 0.772 nan 8.360 nan 0.000 0.451 63 S N -0.509 115.245 115.700 0.090 0.000 2.423 63 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 63 S C 2.184 176.836 174.600 0.086 0.000 1.014 63 S CA 0.900 59.151 58.200 0.085 0.000 0.965 63 S CB -0.644 62.599 63.200 0.070 0.000 0.785 63 S HN 0.315 nan 8.310 nan 0.000 0.495 64 G N 1.936 110.790 108.800 0.090 0.000 2.404 64 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 64 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 64 G C 1.378 176.368 174.900 0.150 0.000 1.174 64 G CA 0.832 45.994 45.100 0.104 0.000 0.780 64 G HN 0.541 nan 8.290 nan 0.000 0.537 65 I N 0.360 121.027 120.570 0.162 0.000 2.113 65 I HA -0.167 4.003 4.170 -0.000 0.000 0.238 65 I C 2.792 178.991 176.117 0.137 0.000 1.070 65 I CA 0.798 62.220 61.300 0.202 0.000 1.332 65 I CB -0.298 37.762 38.000 0.099 0.000 1.044 65 I HN 0.023 nan 8.210 nan 0.000 0.402 66 V N 0.878 120.841 119.914 0.082 0.000 2.515 66 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 66 V C 2.479 178.623 176.094 0.084 0.000 1.058 66 V CA 1.931 64.268 62.300 0.061 0.000 1.064 66 V CB -1.448 30.415 31.823 0.067 0.000 0.675 66 V HN 0.589 nan 8.190 nan 0.000 0.461 67 G N 0.990 109.847 108.800 0.095 0.000 2.484 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 67 G C 1.812 176.769 174.900 0.094 0.000 1.219 67 G CA 1.819 46.969 45.100 0.083 0.000 0.791 67 G HN 0.545 nan 8.290 nan 0.000 0.550 68 T N 0.165 114.793 114.554 0.124 0.000 2.737 68 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 68 T C 2.550 177.352 174.700 0.170 0.000 1.040 68 T CA 2.014 64.195 62.100 0.134 0.000 1.142 68 T CB -0.533 68.426 68.868 0.151 0.000 0.861 68 T HN 0.422 nan 8.240 nan 0.000 0.456 69 A N 1.202 124.153 122.820 0.217 0.000 1.908 69 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 69 A C 2.678 180.331 177.584 0.116 0.000 1.181 69 A CA 1.734 53.884 52.037 0.188 0.000 0.627 69 A CB -1.203 17.854 19.000 0.095 0.000 0.818 69 A HN 0.424 nan 8.150 nan 0.000 0.445 70 V N -0.133 119.835 119.914 0.089 0.000 2.343 70 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 70 V C 2.801 178.938 176.094 0.071 0.000 1.051 70 V CA 2.044 64.386 62.300 0.070 0.000 1.036 70 V CB -1.393 30.462 31.823 0.053 0.000 0.654 70 V HN 0.632 nan 8.190 nan 0.000 0.451 71 G N -0.939 107.902 108.800 0.068 0.000 2.418 71 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 71 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 71 G C 1.805 176.770 174.900 0.109 0.000 1.158 71 G CA 1.414 46.552 45.100 0.064 0.000 0.771 71 G HN 0.366 nan 8.290 nan 0.000 0.545 72 M N 0.752 120.419 119.600 0.111 0.000 2.117 72 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 72 M C 3.081 179.481 176.300 0.167 0.000 1.065 72 M CA 1.330 56.699 55.300 0.116 0.000 1.114 72 M CB -1.480 31.192 32.600 0.119 0.000 1.361 72 M HN 0.452 nan 8.290 nan 0.000 0.408 73 G N -0.878 108.008 108.800 0.143 0.000 2.408 73 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 73 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 73 G C 1.709 176.715 174.900 0.178 0.000 1.150 73 G CA 0.989 46.173 45.100 0.140 0.000 0.776 73 G HN 0.702 nan 8.290 nan 0.000 0.542 74 A N 0.056 122.991 122.820 0.191 0.000 1.933 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 74 A C 2.152 179.919 177.584 0.304 0.000 1.175 74 A CA 1.611 53.809 52.037 0.268 0.000 0.628 74 A CB -0.665 18.415 19.000 0.133 0.000 0.814 74 A HN 0.498 nan 8.150 nan 0.000 0.444 75 Y N -0.185 120.193 120.300 0.129 0.000 2.181 75 Y HA 0.084 4.634 4.550 -0.000 0.000 0.288 75 Y C 1.597 177.547 175.900 0.084 0.000 1.146 75 Y CA 1.957 60.119 58.100 0.103 0.000 1.164 75 Y CB -0.004 38.497 38.460 0.069 0.000 0.982 75 Y HN 0.461 nan 8.280 nan 0.000 0.515 76 G N -0.609 108.373 108.800 0.302 0.000 2.240 76 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.181 76 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.181 76 G C -0.272 174.746 174.900 0.197 0.000 1.028 76 G CA -0.068 45.140 45.100 0.180 0.000 0.760 76 G HN 0.246 nan 8.290 nan 0.000 0.508 77 L N -0.447 120.907 121.223 0.219 0.000 2.469 77 L HA 0.681 5.021 4.340 -0.000 0.000 0.253 77 L C 1.092 178.012 176.870 0.085 0.000 1.143 77 L CA -0.928 53.992 54.840 0.133 0.000 0.804 77 L CB 1.032 43.155 42.059 0.107 0.000 1.214 77 L HN 0.117 nan 8.230 nan 0.000 0.476 78 R N 1.203 121.732 120.500 0.049 0.000 2.564 78 R HA 0.317 4.657 4.340 -0.000 0.000 0.282 78 R C -2.598 173.700 176.300 -0.004 0.000 1.573 78 R CA -1.524 54.584 56.100 0.013 0.000 1.588 78 R CB 0.801 31.093 30.300 -0.014 0.000 1.154 78 R HN 0.220 nan 8.270 nan 0.000 0.606 79 P HA 0.067 nan 4.420 nan 0.000 0.282 79 P C -0.836 176.406 177.300 -0.095 0.000 1.274 79 P CA -0.247 62.852 63.100 -0.003 0.000 0.770 79 P CB 1.423 33.156 31.700 0.054 0.000 0.867 80 V N 5.521 125.349 119.914 -0.144 0.000 2.311 80 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 80 V C 0.333 176.257 176.094 -0.283 0.000 1.022 80 V CA -0.481 61.702 62.300 -0.196 0.000 0.830 80 V CB 1.525 33.233 31.823 -0.192 0.000 1.012 80 V HN 0.285 nan 8.190 nan 0.000 0.452 81 V N 4.463 124.194 119.914 -0.305 0.000 2.715 81 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 81 V C -0.281 175.657 176.094 -0.260 0.000 1.054 81 V CA -0.454 61.588 62.300 -0.430 0.000 0.928 81 V CB 2.277 33.788 31.823 -0.520 0.000 1.007 81 V HN 0.957 nan 8.190 nan 0.000 0.437 82 E N 4.087 124.148 120.200 -0.230 0.000 2.199 82 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 82 E C -1.525 175.053 176.600 -0.037 0.000 0.899 82 E CA -0.655 55.683 56.400 -0.103 0.000 0.772 82 E CB 1.837 31.498 29.700 -0.065 0.000 1.155 82 E HN 0.600 nan 8.360 nan 0.000 0.408 83 I N 4.441 125.020 120.570 0.016 0.000 2.382 83 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 83 I C 1.385 177.581 176.117 0.133 0.000 1.002 83 I CA -0.390 60.969 61.300 0.099 0.000 1.135 83 I CB 1.710 39.791 38.000 0.134 0.000 1.288 83 I HN 0.668 nan 8.210 nan 0.000 0.448 84 Q N 3.867 123.787 119.800 0.201 0.000 2.118 84 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 84 Q C -0.485 175.553 176.000 0.063 0.000 0.998 84 Q CA 2.001 57.933 55.803 0.215 0.000 0.872 84 Q CB 0.123 29.090 28.738 0.382 0.000 0.925 84 Q HN 0.457 nan 8.270 nan 0.000 0.414 85 F N -2.938 117.113 119.950 0.168 0.000 2.556 85 F HA 0.372 4.899 4.527 -0.000 0.000 0.314 85 F C 0.516 176.287 175.800 -0.049 0.000 1.106 85 F CA -0.363 57.618 58.000 -0.031 0.000 0.911 85 F CB 1.319 40.111 39.000 -0.347 0.000 1.190 85 F HN -0.151 nan 8.300 nan 0.000 0.448 86 A N 1.363 124.244 122.820 0.101 0.000 2.032 86 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 86 A C 1.586 179.279 177.584 0.182 0.000 1.165 86 A CA 2.273 54.381 52.037 0.119 0.000 0.645 86 A CB -0.799 18.225 19.000 0.041 0.000 0.807 86 A HN 0.882 nan 8.150 nan 0.000 0.453 87 D N -1.562 118.852 120.400 0.023 0.000 2.271 87 D HA -0.170 4.470 4.640 -0.000 0.000 0.207 87 D C 0.707 177.003 176.300 -0.008 0.000 0.983 87 D CA 1.374 55.320 54.000 -0.089 0.000 0.878 87 D CB -0.330 40.182 40.800 -0.480 0.000 0.920 87 D HN 0.792 nan 8.370 nan 0.000 0.479 88 Y N -0.672 119.774 120.300 0.243 0.000 2.636 88 Y HA 0.173 4.723 4.550 -0.000 0.000 0.260 88 Y C 1.151 177.123 175.900 0.119 0.000 1.177 88 Y CA -0.972 57.234 58.100 0.176 0.000 1.209 88 Y CB -0.192 38.361 38.460 0.154 0.000 1.166 88 Y HN -0.011 nan 8.280 nan 0.000 0.531 89 F N -1.728 118.278 119.950 0.094 0.000 2.234 89 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 89 F C 1.401 177.228 175.800 0.045 0.000 1.087 89 F CA 0.727 58.748 58.000 0.037 0.000 1.340 89 F CB -1.187 37.822 39.000 0.015 0.000 1.031 89 F HN -0.011 nan 8.300 nan 0.000 0.500 90 Y N 1.503 121.177 120.300 -1.044 0.000 2.096 90 Y HA -0.219 4.331 4.550 -0.000 0.000 0.276 90 Y C -0.247 175.486 175.900 -0.277 0.000 1.209 90 Y CA 2.138 59.707 58.100 -0.885 0.000 1.137 90 Y CB -2.649 35.440 38.460 -0.618 0.000 0.956 90 Y HN 0.157 nan 8.280 nan 0.000 0.506 91 P HA -0.197 nan 4.420 nan 0.000 0.220 91 P C 0.883 178.227 177.300 0.074 0.000 1.144 91 P CA 2.147 65.279 63.100 0.054 0.000 0.800 91 P CB -0.109 31.630 31.700 0.065 0.000 0.772 92 A N -1.658 121.226 122.820 0.107 0.000 2.308 92 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 92 A C 2.241 179.939 177.584 0.191 0.000 1.216 92 A CA 0.391 52.518 52.037 0.151 0.000 0.864 92 A CB -1.014 18.096 19.000 0.183 0.000 0.902 92 A HN 0.048 nan 8.150 nan 0.000 0.499 93 S N 0.399 116.206 115.700 0.178 0.000 2.372 93 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 93 S C 1.861 176.556 174.600 0.158 0.000 1.044 93 S CA 2.221 60.552 58.200 0.217 0.000 1.050 93 S CB -0.313 62.975 63.200 0.147 0.000 0.901 93 S HN 0.704 nan 8.310 nan 0.000 0.447 94 D N 0.078 120.544 120.400 0.110 0.000 2.097 94 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 94 D C 2.274 178.626 176.300 0.088 0.000 0.989 94 D CA 1.126 55.177 54.000 0.085 0.000 0.827 94 D CB -0.197 40.642 40.800 0.064 0.000 0.966 94 D HN 0.309 nan 8.370 nan 0.000 0.456 95 Q N -0.212 119.646 119.800 0.095 0.000 2.119 95 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 95 Q C 2.557 178.616 176.000 0.098 0.000 0.972 95 Q CA 0.635 56.491 55.803 0.088 0.000 0.847 95 Q CB -0.054 28.736 28.738 0.087 0.000 0.903 95 Q HN 0.479 nan 8.270 nan 0.000 0.433 96 I N -0.409 120.241 120.570 0.134 0.000 2.133 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 96 I C 2.302 178.494 176.117 0.125 0.000 1.074 96 I CA 0.871 62.258 61.300 0.145 0.000 1.342 96 I CB -0.322 37.822 38.000 0.241 0.000 1.053 96 I HN -0.054 nan 8.210 nan 0.000 0.404 97 V N -0.267 119.723 119.914 0.127 0.000 2.273 97 V HA -0.189 3.931 4.120 -0.000 0.000 0.242 97 V C 2.426 178.564 176.094 0.073 0.000 1.035 97 V CA 1.999 64.356 62.300 0.094 0.000 1.013 97 V CB -0.517 31.355 31.823 0.081 0.000 0.652 97 V HN 0.318 nan 8.190 nan 0.000 0.452 98 S N -0.859 114.883 115.700 0.070 0.000 2.428 98 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 98 S C 1.761 176.397 174.600 0.060 0.000 1.014 98 S CA 1.086 59.322 58.200 0.059 0.000 0.957 98 S CB -0.070 63.161 63.200 0.053 0.000 0.784 98 S HN 0.607 nan 8.310 nan 0.000 0.499 99 E N -0.100 120.138 120.200 0.063 0.000 2.307 99 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 99 E C 2.162 178.800 176.600 0.064 0.000 0.967 99 E CA 0.302 56.737 56.400 0.057 0.000 1.042 99 E CB -1.104 28.625 29.700 0.048 0.000 1.126 99 E HN 0.328 nan 8.360 nan 0.000 0.484 100 M N 1.346 120.985 119.600 0.065 0.000 2.106 100 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 100 M C 2.344 178.682 176.300 0.064 0.000 1.068 100 M CA 1.987 57.323 55.300 0.061 0.000 1.100 100 M CB -1.144 31.489 32.600 0.054 0.000 1.351 100 M HN 0.360 nan 8.290 nan 0.000 0.404 101 A N -0.818 122.042 122.820 0.068 0.000 1.930 101 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 101 A C 2.102 179.730 177.584 0.073 0.000 1.175 101 A CA 1.756 53.832 52.037 0.065 0.000 0.627 101 A CB -0.459 18.578 19.000 0.063 0.000 0.815 101 A HN 0.743 nan 8.150 nan 0.000 0.443 102 R N -0.825 119.726 120.500 0.085 0.000 2.362 102 R HA 0.365 4.705 4.340 -0.000 0.000 0.227 102 R C 1.610 178.001 176.300 0.151 0.000 0.905 102 R CA -0.246 55.925 56.100 0.119 0.000 1.067 102 R CB -0.062 30.303 30.300 0.109 0.000 1.078 102 R HN 0.415 nan 8.270 nan 0.000 0.516 103 L N 1.085 122.380 121.223 0.121 0.000 1.990 103 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 103 L C 2.572 179.537 176.870 0.158 0.000 1.072 103 L CA 1.847 56.764 54.840 0.127 0.000 0.755 103 L CB -0.276 41.850 42.059 0.112 0.000 0.889 103 L HN 0.245 nan 8.230 nan 0.000 0.432 104 R N -1.346 119.245 120.500 0.152 0.000 2.073 104 R HA -0.258 4.082 4.340 -0.000 0.000 0.234 104 R C 2.397 178.791 176.300 0.158 0.000 1.134 104 R CA 1.943 58.128 56.100 0.142 0.000 0.952 104 R CB -0.573 29.799 30.300 0.120 0.000 0.850 104 R HN 0.306 nan 8.270 nan 0.000 0.433 105 Y N 1.938 122.272 120.300 0.057 0.000 2.114 105 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 105 Y C 2.492 178.424 175.900 0.052 0.000 1.143 105 Y CA 2.426 60.555 58.100 0.049 0.000 1.135 105 Y CB -0.209 38.280 38.460 0.047 0.000 0.980 105 Y HN 0.109 nan 8.280 nan 0.000 0.499 106 R N -0.300 120.283 120.500 0.139 0.000 2.189 106 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 106 R C 1.630 177.944 176.300 0.022 0.000 1.074 106 R CA 1.446 57.577 56.100 0.051 0.000 0.991 106 R CB -0.797 29.578 30.300 0.123 0.000 0.883 106 R HN 0.400 nan 8.270 nan 0.000 0.457 107 S N -0.319 115.423 115.700 0.069 0.000 2.577 107 S HA 0.383 4.853 4.470 -0.000 0.000 0.219 107 S C 0.971 175.581 174.600 0.017 0.000 0.962 107 S CA -0.038 58.220 58.200 0.097 0.000 0.921 107 S CB 0.769 64.123 63.200 0.257 0.000 0.789 107 S HN 0.530 nan 8.310 nan 0.000 0.497 108 A N 0.352 123.146 122.820 -0.043 0.000 2.783 108 A HA 0.090 4.410 4.320 -0.000 0.000 0.292 108 A C 1.629 179.190 177.584 -0.039 0.000 1.495 108 A CA 0.873 52.864 52.037 -0.076 0.000 0.787 108 A CB -2.180 16.767 19.000 -0.087 0.000 1.017 108 A HN 2.201 nan 8.150 nan 0.000 0.516 109 G N -2.338 106.458 108.800 -0.008 0.000 2.194 109 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 109 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 109 G C 0.634 175.496 174.900 -0.063 0.000 0.987 109 G CA 1.125 46.216 45.100 -0.015 0.000 0.635 109 G HN 0.826 nan 8.290 nan 0.000 0.520 110 E N -0.824 119.315 120.200 -0.101 0.000 2.051 110 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 110 E C 0.262 176.552 176.600 -0.517 0.000 0.991 110 E CA 0.953 57.161 56.400 -0.320 0.000 0.799 110 E CB 0.015 29.504 29.700 -0.352 0.000 0.748 110 E HN 0.550 nan 8.360 nan 0.000 0.449 111 F N 0.081 120.036 119.950 0.008 0.000 2.508 111 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 111 F C 0.219 176.035 175.800 0.026 0.000 1.090 111 F CA -1.194 56.817 58.000 0.017 0.000 0.945 111 F CB 1.359 40.374 39.000 0.025 0.000 1.156 111 F HN -0.150 nan 8.300 nan 0.000 0.463 112 I N 0.008 120.702 120.570 0.207 0.000 2.892 112 I HA 0.954 5.124 4.170 -0.000 0.000 0.306 112 I C -0.957 175.234 176.117 0.123 0.000 1.078 112 I CA -1.213 60.166 61.300 0.131 0.000 1.032 112 I CB 2.379 40.423 38.000 0.074 0.000 1.229 112 I HN 0.589 nan 8.210 nan 0.000 0.435 113 A N 4.305 127.179 122.820 0.091 0.000 2.802 113 A HA 0.621 4.941 4.320 -0.000 0.000 0.344 113 A C -2.465 175.146 177.584 0.044 0.000 1.215 113 A CA -1.328 50.752 52.037 0.072 0.000 0.821 113 A CB -0.103 18.937 19.000 0.067 0.000 1.099 113 A HN 0.595 nan 8.150 nan 0.000 0.479 114 P HA 0.229 nan 4.420 nan 0.000 0.218 114 P C -0.398 176.899 177.300 -0.006 0.000 1.793 114 P CA 0.155 63.262 63.100 0.012 0.000 0.941 114 P CB -0.363 31.344 31.700 0.013 0.000 1.919 115 L N -0.376 120.841 121.223 -0.011 0.000 2.387 115 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 115 L C 0.470 177.300 176.870 -0.067 0.000 1.059 115 L CA -0.538 54.280 54.840 -0.036 0.000 0.801 115 L CB 0.844 42.887 42.059 -0.026 0.000 1.223 115 L HN -0.142 nan 8.230 nan 0.000 0.456 116 T N 2.487 116.981 114.554 -0.100 0.000 2.840 116 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 116 T C -0.403 174.215 174.700 -0.136 0.000 0.991 116 T CA -0.444 61.583 62.100 -0.121 0.000 0.964 116 T CB 1.260 70.030 68.868 -0.163 0.000 0.954 116 T HN 0.300 nan 8.240 nan 0.000 0.438 117 L N 3.879 125.025 121.223 -0.128 0.000 2.280 117 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 117 L C 0.473 177.283 176.870 -0.100 0.000 1.023 117 L CA -0.808 53.950 54.840 -0.138 0.000 0.819 117 L CB 1.089 43.047 42.059 -0.168 0.000 1.212 117 L HN 0.387 nan 8.230 nan 0.000 0.420 118 R N 3.533 123.989 120.500 -0.074 0.000 2.254 118 R HA 0.622 4.962 4.340 -0.000 0.000 0.318 118 R C -0.825 175.454 176.300 -0.036 0.000 1.031 118 R CA -0.427 55.675 56.100 0.004 0.000 0.905 118 R CB 1.727 32.033 30.300 0.010 0.000 1.050 118 R HN 0.371 nan 8.270 nan 0.000 0.456 119 M N 3.835 123.397 119.600 -0.064 0.000 2.165 119 M HA 0.311 4.791 4.480 -0.000 0.000 0.283 119 M C -2.515 173.707 176.300 -0.130 0.000 0.978 119 M CA -2.618 52.632 55.300 -0.083 0.000 0.948 119 M CB 1.660 34.201 32.600 -0.097 0.000 1.599 119 M HN 0.415 nan 8.290 nan 0.000 0.450 120 P HA 0.306 nan 4.420 nan 0.000 0.271 120 P C -0.417 176.726 177.300 -0.261 0.000 1.226 120 P CA -0.204 62.702 63.100 -0.323 0.000 0.765 120 P CB 0.218 31.606 31.700 -0.519 0.000 0.835 121 C N 1.456 120.607 119.300 -0.250 0.000 3.119 121 C HA 1.002 5.462 4.460 -0.000 0.000 0.359 121 C C 0.549 175.461 174.990 -0.130 0.000 1.486 121 C CA 0.046 58.984 59.018 -0.132 0.000 1.556 121 C CB 0.788 28.470 27.740 -0.097 0.000 2.063 121 C HN 0.916 nan 8.230 nan 0.000 0.454 122 G N -0.668 108.100 108.800 -0.052 0.000 2.730 122 G HA2 0.471 4.431 3.960 -0.000 0.000 0.686 122 G HA3 0.471 4.431 3.960 -0.000 0.000 0.686 122 G C -0.193 174.652 174.900 -0.092 0.000 1.343 122 G CA -0.061 45.030 45.100 -0.016 0.000 0.826 122 G HN 2.219 nan 8.290 nan 0.000 0.582 123 G N -1.742 107.034 108.800 -0.041 0.000 3.135 123 G HA2 0.827 4.787 3.960 -0.000 0.000 0.159 123 G HA3 0.827 4.787 3.960 -0.000 0.000 0.159 123 G C 1.392 176.174 174.900 -0.198 0.000 1.244 123 G CA 0.970 45.910 45.100 -0.268 0.000 0.965 123 G HN 2.646 nan 8.290 nan 0.000 0.599 124 G N -0.984 107.628 108.800 -0.313 0.000 2.147 124 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 124 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 124 G C 0.603 175.119 174.900 -0.641 0.000 1.005 124 G CA 1.018 45.693 45.100 -0.709 0.000 0.713 124 G HN 1.725 nan 8.290 nan 0.000 0.515 125 I N -5.403 114.873 120.570 -0.490 0.000 3.813 125 I HA 0.512 4.682 4.170 -0.000 0.000 0.323 125 I C 0.847 176.901 176.117 -0.105 0.000 1.536 125 I CA -0.951 60.199 61.300 -0.250 0.000 1.083 125 I CB 0.048 37.997 38.000 -0.085 0.000 1.265 125 I HN 0.157 nan 8.210 nan 0.000 0.507 126 Y N 1.268 121.419 120.300 -0.250 0.000 3.305 126 Y HA -0.262 4.288 4.550 -0.000 0.000 0.212 126 Y C 1.881 177.771 175.900 -0.016 0.000 1.248 126 Y CA 0.401 58.386 58.100 -0.192 0.000 1.359 126 Y CB -1.729 36.623 38.460 -0.180 0.000 1.407 126 Y HN 0.538 nan 8.280 nan 0.000 0.572 127 G N -0.251 108.546 108.800 -0.004 0.000 2.403 127 G HA2 0.304 4.264 3.960 -0.000 0.000 0.216 127 G HA3 0.304 4.264 3.960 -0.000 0.000 0.216 127 G C 1.192 176.092 174.900 0.000 0.000 1.154 127 G CA 0.699 45.801 45.100 0.004 0.000 0.784 127 G HN 1.376 nan 8.290 nan 0.000 0.538 128 G N -0.724 108.104 108.800 0.047 0.000 2.545 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 128 G C 0.556 175.488 174.900 0.054 0.000 1.314 128 G CA 0.388 45.542 45.100 0.090 0.000 0.906 128 G HN 0.319 nan 8.290 nan 0.000 0.563 129 Q N -0.613 119.221 119.800 0.056 0.000 2.187 129 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 129 Q C 2.359 178.381 176.000 0.036 0.000 0.957 129 Q CA 1.844 57.683 55.803 0.060 0.000 0.857 129 Q CB 0.051 28.818 28.738 0.049 0.000 0.929 129 Q HN 0.896 nan 8.270 nan 0.000 0.453 130 T N -3.891 110.687 114.554 0.040 0.000 3.228 130 T HA 0.167 4.517 4.350 -0.000 0.000 0.278 130 T C 0.410 175.001 174.700 -0.180 0.000 1.014 130 T CA -0.377 61.712 62.100 -0.020 0.000 0.904 130 T CB 0.088 69.044 68.868 0.146 0.000 1.110 130 T HN 0.234 nan 8.240 nan 0.000 0.541 131 H N 0.795 119.685 119.070 -0.300 0.000 2.767 131 H HA 0.315 4.871 4.556 -0.000 0.000 0.260 131 H C 0.572 175.841 175.328 -0.099 0.000 1.172 131 H CA 0.167 55.986 56.048 -0.381 0.000 1.048 131 H CB 0.947 30.500 29.762 -0.348 0.000 1.697 131 H HN 0.548 nan 8.280 nan 0.000 0.606 132 S N -0.532 115.116 115.700 -0.086 0.000 2.967 132 S HA -0.005 4.465 4.470 -0.000 0.000 0.236 132 S C 0.074 174.537 174.600 -0.228 0.000 0.804 132 S CA -0.710 57.351 58.200 -0.232 0.000 1.223 132 S CB -0.005 62.839 63.200 -0.593 0.000 1.268 132 S HN 0.356 nan 8.310 nan 0.000 0.573 133 Q N 0.800 120.575 119.800 -0.043 0.000 2.317 133 Q HA 0.710 5.050 4.340 -0.000 0.000 0.229 133 Q C -0.831 175.226 176.000 0.094 0.000 0.984 133 Q CA -0.622 55.229 55.803 0.080 0.000 0.911 133 Q CB 0.648 29.479 28.738 0.155 0.000 1.217 133 Q HN 0.129 nan 8.270 nan 0.000 0.501 134 S N 2.082 117.866 115.700 0.140 0.000 2.406 134 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 134 S C -2.216 172.440 174.600 0.093 0.000 1.426 134 S CA -0.977 57.288 58.200 0.108 0.000 1.179 134 S CB 1.046 64.329 63.200 0.138 0.000 1.042 134 S HN 0.524 nan 8.310 nan 0.000 0.479 135 P HA 0.082 nan 4.420 nan 0.000 0.249 135 P C 1.111 178.380 177.300 -0.051 0.000 1.544 135 P CA -0.076 63.043 63.100 0.031 0.000 0.932 135 P CB 0.186 31.910 31.700 0.040 0.000 1.524 136 E N 0.750 120.939 120.200 -0.018 0.000 2.204 136 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 136 E C 1.474 178.013 176.600 -0.103 0.000 0.990 136 E CA 1.448 57.815 56.400 -0.055 0.000 0.821 136 E CB -0.995 28.555 29.700 -0.249 0.000 0.750 136 E HN 0.220 nan 8.360 nan 0.000 0.477 137 A N 0.823 123.589 122.820 -0.089 0.000 2.067 137 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 137 A C 2.351 179.846 177.584 -0.149 0.000 1.158 137 A CA 1.317 53.319 52.037 -0.058 0.000 0.661 137 A CB -0.506 18.495 19.000 0.001 0.000 0.801 137 A HN 0.249 nan 8.150 nan 0.000 0.452 138 M N -1.418 117.992 119.600 -0.316 0.000 2.659 138 M HA 0.188 4.668 4.480 -0.000 0.000 0.243 138 M C 1.228 177.026 176.300 -0.837 0.000 1.111 138 M CA 0.750 55.727 55.300 -0.538 0.000 1.070 138 M CB -1.515 30.732 32.600 -0.589 0.000 1.525 138 M HN 0.697 nan 8.290 nan 0.000 0.517 139 F N -1.496 118.340 119.950 -0.191 0.000 2.581 139 F HA 0.064 4.591 4.527 -0.000 0.000 0.278 139 F C 2.557 178.276 175.800 -0.134 0.000 1.000 139 F CA 0.783 58.671 58.000 -0.186 0.000 1.230 139 F CB -0.905 37.938 39.000 -0.261 0.000 1.008 139 F HN 0.251 nan 8.300 nan 0.000 0.695 140 T N -0.605 113.960 114.554 0.018 0.000 2.849 140 T HA -0.282 4.068 4.350 -0.000 0.000 0.270 140 T C 1.572 176.188 174.700 -0.141 0.000 1.066 140 T CA 1.658 63.737 62.100 -0.035 0.000 1.130 140 T CB -0.728 68.095 68.868 -0.074 0.000 0.864 140 T HN 0.553 nan 8.240 nan 0.000 0.481 141 Q N 0.930 120.662 119.800 -0.113 0.000 2.451 141 Q HA 0.201 4.541 4.340 -0.000 0.000 0.206 141 Q C 0.101 176.050 176.000 -0.084 0.000 0.947 141 Q CA 0.060 55.781 55.803 -0.137 0.000 0.937 141 Q CB -0.098 28.575 28.738 -0.108 0.000 1.025 141 Q HN 0.410 nan 8.270 nan 0.000 0.511 142 V N 2.230 122.126 119.914 -0.031 0.000 2.368 142 V HA 0.114 4.234 4.120 -0.000 0.000 0.266 142 V C 0.039 176.151 176.094 0.030 0.000 1.045 142 V CA -1.050 61.255 62.300 0.007 0.000 0.899 142 V CB 0.596 32.449 31.823 0.051 0.000 1.006 142 V HN 0.354 nan 8.190 nan 0.000 0.470 143 C N 4.941 124.244 119.300 0.005 0.000 2.651 143 C HA 0.523 4.983 4.460 -0.000 0.000 0.410 143 C C 1.566 176.567 174.990 0.019 0.000 1.372 143 C CA 0.881 59.908 59.018 0.016 0.000 1.707 143 C CB -0.847 26.868 27.740 -0.042 0.000 2.501 143 C HN 1.297 nan 8.230 nan 0.000 0.598 144 G N 2.960 111.793 108.800 0.055 0.000 2.211 144 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.201 144 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.201 144 G C -0.183 174.753 174.900 0.060 0.000 0.997 144 G CA -0.408 44.721 45.100 0.048 0.000 0.652 144 G HN 0.600 nan 8.290 nan 0.000 0.500 145 L N -0.031 121.240 121.223 0.080 0.000 2.334 145 L HA 0.800 5.140 4.340 -0.000 0.000 0.270 145 L C 0.613 177.524 176.870 0.069 0.000 1.018 145 L CA -1.127 53.751 54.840 0.063 0.000 0.811 145 L CB 1.843 43.947 42.059 0.076 0.000 1.271 145 L HN 0.126 nan 8.230 nan 0.000 0.443 146 R N 0.078 120.582 120.500 0.007 0.000 2.513 146 R HA 0.488 4.828 4.340 -0.000 0.000 0.301 146 R C -1.473 174.781 176.300 -0.077 0.000 0.968 146 R CA -0.383 55.704 56.100 -0.023 0.000 0.872 146 R CB 1.963 32.237 30.300 -0.044 0.000 1.177 146 R HN 0.577 nan 8.270 nan 0.000 0.444 147 T N 3.217 117.711 114.554 -0.099 0.000 2.792 147 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 147 T C -0.846 173.706 174.700 -0.247 0.000 0.990 147 T CA -0.526 61.451 62.100 -0.205 0.000 0.960 147 T CB 1.617 70.346 68.868 -0.233 0.000 0.939 147 T HN 0.192 nan 8.240 nan 0.000 0.439 148 V N 2.899 122.639 119.914 -0.289 0.000 2.735 148 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 148 V C -0.449 175.309 176.094 -0.561 0.000 1.061 148 V CA -0.896 61.202 62.300 -0.338 0.000 0.913 148 V CB 2.098 33.819 31.823 -0.170 0.000 1.005 148 V HN 0.807 nan 8.190 nan 0.000 0.428 149 M N 6.525 125.838 119.600 -0.479 0.000 2.122 149 M HA 0.581 5.061 4.480 -0.000 0.000 0.269 149 M C -3.008 173.118 176.300 -0.289 0.000 0.954 149 M CA -1.602 53.423 55.300 -0.458 0.000 0.998 149 M CB 1.774 34.198 32.600 -0.295 0.000 1.755 149 M HN 0.725 nan 8.290 nan 0.000 0.459 150 P HA 0.455 nan 4.420 nan 0.000 0.276 150 P C 0.032 177.326 177.300 -0.010 0.000 1.252 150 P CA -0.064 62.969 63.100 -0.111 0.000 0.802 150 P CB 1.136 32.804 31.700 -0.054 0.000 1.035 151 S N -1.293 114.442 115.700 0.058 0.000 2.733 151 S HA 0.201 4.671 4.470 -0.000 0.000 0.247 151 S C 0.094 174.878 174.600 0.307 0.000 1.043 151 S CA -0.351 57.968 58.200 0.198 0.000 1.066 151 S CB -0.805 62.504 63.200 0.183 0.000 1.045 151 S HN 0.697 nan 8.310 nan 0.000 0.586 152 N N -0.739 118.006 118.700 0.075 0.000 2.859 152 N HA 0.490 5.230 4.740 -0.000 0.000 0.250 152 N C -3.156 172.168 175.510 -0.308 0.000 1.341 152 N CA -1.508 51.426 53.050 -0.193 0.000 0.881 152 N CB 0.595 39.044 38.487 -0.065 0.000 1.516 152 N HN -0.280 nan 8.380 nan 0.000 0.503 153 P HA -0.139 nan 4.420 nan 0.000 0.216 153 P C 0.785 178.040 177.300 -0.076 0.000 1.150 153 P CA 1.151 64.036 63.100 -0.358 0.000 0.837 153 P CB -0.071 31.337 31.700 -0.487 0.000 0.786 154 Y N 1.178 121.419 120.300 -0.098 0.000 2.089 154 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 154 Y C 1.900 177.848 175.900 0.080 0.000 1.139 154 Y CA 1.960 60.088 58.100 0.047 0.000 1.123 154 Y CB -0.959 37.536 38.460 0.059 0.000 0.980 154 Y HN -0.135 nan 8.280 nan 0.000 0.493 155 D N 0.065 120.550 120.400 0.141 0.000 2.149 155 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 155 D C 2.242 178.539 176.300 -0.005 0.000 0.990 155 D CA 1.406 55.435 54.000 0.049 0.000 0.839 155 D CB -0.674 40.150 40.800 0.040 0.000 0.948 155 D HN 0.498 nan 8.370 nan 0.000 0.460 156 A N 0.847 123.671 122.820 0.007 0.000 1.865 156 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 156 A C 2.093 179.683 177.584 0.009 0.000 1.191 156 A CA 2.179 54.262 52.037 0.076 0.000 0.623 156 A CB -0.576 18.453 19.000 0.048 0.000 0.826 156 A HN 0.231 nan 8.150 nan 0.000 0.444 157 K N -0.943 119.395 120.400 -0.104 0.000 2.001 157 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 157 K C 2.094 178.421 176.600 -0.453 0.000 1.048 157 K CA 1.399 57.551 56.287 -0.225 0.000 0.932 157 K CB -0.627 31.787 32.500 -0.144 0.000 0.715 157 K HN 0.352 nan 8.250 nan 0.000 0.437 158 G N 1.363 109.791 108.800 -0.620 0.000 2.440 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 158 G C 1.494 176.154 174.900 -0.399 0.000 1.154 158 G CA 0.903 45.514 45.100 -0.816 0.000 0.767 158 G HN 0.239 nan 8.290 nan 0.000 0.552 159 L N -0.548 120.567 121.223 -0.179 0.000 2.109 159 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 159 L C 2.646 179.486 176.870 -0.050 0.000 1.086 159 L CA 0.182 55.011 54.840 -0.019 0.000 0.760 159 L CB -0.294 41.849 42.059 0.139 0.000 0.910 159 L HN 0.203 nan 8.230 nan 0.000 0.437 160 L N 0.131 121.213 121.223 -0.235 0.000 2.017 160 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 160 L C 2.302 178.910 176.870 -0.437 0.000 1.073 160 L CA 1.741 56.158 54.840 -0.705 0.000 0.745 160 L CB -0.328 41.242 42.059 -0.815 0.000 0.894 160 L HN 0.084 nan 8.230 nan 0.000 0.432 161 I N -0.540 119.827 120.570 -0.338 0.000 2.163 161 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 161 I C 2.563 178.583 176.117 -0.161 0.000 1.085 161 I CA 1.291 62.449 61.300 -0.235 0.000 1.347 161 I CB -0.603 37.240 38.000 -0.263 0.000 1.044 161 I HN 0.364 nan 8.210 nan 0.000 0.408 162 A N -0.029 122.686 122.820 -0.176 0.000 1.902 162 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 162 A C 2.478 180.008 177.584 -0.090 0.000 1.181 162 A CA 2.249 54.222 52.037 -0.106 0.000 0.623 162 A CB -0.718 18.222 19.000 -0.101 0.000 0.818 162 A HN 0.402 nan 8.150 nan 0.000 0.443 163 S N -0.100 115.530 115.700 -0.115 0.000 2.348 163 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 163 S C 1.812 176.336 174.600 -0.126 0.000 1.033 163 S CA 1.493 59.633 58.200 -0.101 0.000 1.010 163 S CB -0.525 62.617 63.200 -0.097 0.000 0.891 163 S HN 0.542 nan 8.310 nan 0.000 0.442 164 I N 1.599 122.061 120.570 -0.180 0.000 2.264 164 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 164 I C 2.471 178.530 176.117 -0.097 0.000 1.111 164 I CA 1.356 62.565 61.300 -0.152 0.000 1.382 164 I CB -0.369 37.524 38.000 -0.179 0.000 1.060 164 I HN 0.352 nan 8.210 nan 0.000 0.418 165 E N -0.236 119.917 120.200 -0.078 0.000 2.216 165 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 165 E C 1.116 177.693 176.600 -0.039 0.000 0.988 165 E CA 0.153 56.524 56.400 -0.049 0.000 0.834 165 E CB 0.004 29.691 29.700 -0.021 0.000 0.772 165 E HN 0.463 nan 8.360 nan 0.000 0.479 166 C N 2.478 121.752 119.300 -0.043 0.000 2.563 166 C HA -0.065 4.395 4.460 -0.000 0.000 0.411 166 C C 1.097 176.071 174.990 -0.027 0.000 1.386 166 C CA -0.260 58.738 59.018 -0.034 0.000 1.703 166 C CB -0.192 27.525 27.740 -0.038 0.000 2.596 166 C HN 0.300 nan 8.230 nan 0.000 0.605 167 D N 2.414 122.805 120.400 -0.016 0.000 2.328 167 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 167 D C 0.195 176.497 176.300 0.004 0.000 1.066 167 D CA 0.741 54.738 54.000 -0.005 0.000 0.861 167 D CB 0.039 40.838 40.800 -0.000 0.000 0.912 167 D HN 0.677 nan 8.370 nan 0.000 0.521 168 D N 0.450 120.848 120.400 -0.004 0.000 2.228 168 D HA 0.264 4.904 4.640 -0.000 0.000 0.247 168 D C -2.444 173.852 176.300 -0.007 0.000 0.995 168 D CA -1.775 52.227 54.000 0.003 0.000 0.903 168 D CB 1.522 42.322 40.800 -0.001 0.000 1.205 168 D HN -0.145 nan 8.370 nan 0.000 0.459 169 P HA 0.057 nan 4.420 nan 0.000 0.267 169 P C -0.600 176.677 177.300 -0.039 0.000 1.209 169 P CA -0.080 63.011 63.100 -0.015 0.000 0.763 169 P CB 0.588 32.289 31.700 0.002 0.000 0.816 170 V N 5.790 125.667 119.914 -0.060 0.000 2.409 170 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 170 V C 0.285 176.308 176.094 -0.117 0.000 1.020 170 V CA -0.681 61.576 62.300 -0.071 0.000 0.848 170 V CB 1.612 33.413 31.823 -0.037 0.000 0.990 170 V HN 0.392 nan 8.190 nan 0.000 0.430 171 I N 5.134 125.581 120.570 -0.205 0.000 2.322 171 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 171 I C -0.386 175.588 176.117 -0.238 0.000 1.060 171 I CA 0.126 61.207 61.300 -0.364 0.000 1.309 171 I CB 0.434 37.986 38.000 -0.746 0.000 1.415 171 I HN 0.537 nan 8.210 nan 0.000 0.492 172 F N 8.024 127.787 119.950 -0.312 0.000 2.308 172 F HA 0.444 4.971 4.527 -0.000 0.000 0.370 172 F C -0.311 175.348 175.800 -0.235 0.000 1.100 172 F CA -0.598 57.257 58.000 -0.241 0.000 1.108 172 F CB 0.647 39.535 39.000 -0.188 0.000 1.293 172 F HN 0.230 nan 8.300 nan 0.000 0.478 173 L N 5.657 126.563 121.223 -0.529 0.000 2.276 173 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 173 L C -0.425 176.184 176.870 -0.436 0.000 1.061 173 L CA -0.329 54.273 54.840 -0.396 0.000 0.807 173 L CB 1.043 42.899 42.059 -0.338 0.000 1.177 173 L HN 0.501 nan 8.230 nan 0.000 0.429 174 E N 4.789 124.820 120.200 -0.283 0.000 2.129 174 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 174 E C -2.433 173.934 176.600 -0.388 0.000 0.900 174 E CA -2.001 54.239 56.400 -0.266 0.000 0.755 174 E CB 1.450 31.107 29.700 -0.072 0.000 1.117 174 E HN 0.298 nan 8.360 nan 0.000 0.410 175 P HA -0.041 nan 4.420 nan 0.000 0.268 175 P C 0.180 177.123 177.300 -0.595 0.000 1.282 175 P CA -0.021 62.895 63.100 -0.307 0.000 0.880 175 P CB 0.312 31.954 31.700 -0.097 0.000 0.971 176 K N 3.715 123.654 120.400 -0.769 0.000 2.280 176 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 176 K C 1.717 178.039 176.600 -0.463 0.000 1.047 176 K CA 0.815 56.458 56.287 -1.075 0.000 0.942 176 K CB -0.192 31.828 32.500 -0.800 0.000 0.739 176 K HN 0.013 nan 8.250 nan 0.000 0.457 177 R N 1.702 122.024 120.500 -0.297 0.000 2.120 177 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 177 R C 1.617 177.844 176.300 -0.122 0.000 1.123 177 R CA 1.247 57.214 56.100 -0.222 0.000 0.975 177 R CB -0.342 29.826 30.300 -0.220 0.000 0.866 177 R HN 0.366 nan 8.270 nan 0.000 0.446 178 L N -0.319 120.874 121.223 -0.050 0.000 2.611 178 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 178 L C 1.262 178.349 176.870 0.361 0.000 1.137 178 L CA -0.128 54.793 54.840 0.135 0.000 0.901 178 L CB -0.304 41.910 42.059 0.259 0.000 1.098 178 L HN 0.226 nan 8.230 nan 0.000 0.456 179 Y N 0.946 121.329 120.300 0.138 0.000 2.097 179 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 179 Y C 2.281 178.360 175.900 0.300 0.000 1.152 179 Y CA 0.971 59.169 58.100 0.163 0.000 1.136 179 Y CB 0.227 38.701 38.460 0.024 0.000 0.975 179 Y HN 0.368 nan 8.280 nan 0.000 0.498 180 N N -0.824 118.086 118.700 0.350 0.000 2.392 180 N HA 0.131 4.871 4.740 -0.000 0.000 0.177 180 N C 0.399 175.895 175.510 -0.024 0.000 1.066 180 N CA 0.941 54.132 53.050 0.236 0.000 0.895 180 N CB 1.194 39.765 38.487 0.141 0.000 0.988 180 N HN 0.299 nan 8.380 nan 0.000 0.457 181 G N 0.622 109.164 108.800 -0.430 0.000 2.466 181 G HA2 0.285 4.245 3.960 -0.000 0.000 0.291 181 G HA3 0.285 4.245 3.960 -0.000 0.000 0.291 181 G C -3.257 170.889 174.900 -1.256 0.000 1.460 181 G CA -0.734 43.545 45.100 -1.369 0.000 0.791 181 G HN -0.247 nan 8.290 nan 0.000 0.505 182 P HA 0.486 nan 4.420 nan 0.000 0.272 182 P C -1.332 175.588 177.300 -0.632 0.000 1.230 182 P CA -0.177 62.128 63.100 -1.325 0.000 0.788 182 P CB 1.155 31.812 31.700 -1.739 0.000 0.949 183 F N 2.117 121.733 119.950 -0.557 0.000 2.585 183 F HA 0.235 4.762 4.527 -0.000 0.000 0.319 183 F C 0.177 175.936 175.800 -0.068 0.000 1.165 183 F CA -0.751 57.104 58.000 -0.241 0.000 0.949 183 F CB 1.420 40.333 39.000 -0.146 0.000 1.218 183 F HN 0.179 nan 8.300 nan 0.000 0.453 184 D N 2.297 122.354 120.400 -0.571 0.000 2.360 184 D HA 0.259 4.899 4.640 -0.000 0.000 0.210 184 D C 1.564 177.569 176.300 -0.492 0.000 1.047 184 D CA 0.744 54.555 54.000 -0.314 0.000 0.854 184 D CB 0.495 41.203 40.800 -0.154 0.000 0.936 184 D HN 0.971 nan 8.370 nan 0.000 0.514 185 G N -0.037 108.058 108.800 -1.173 0.000 2.179 185 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 185 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 185 G C -0.182 174.331 174.900 -0.644 0.000 0.990 185 G CA -0.346 44.366 45.100 -0.647 0.000 0.646 185 G HN 0.464 nan 8.290 nan 0.000 0.517 186 H N 1.800 120.469 119.070 -0.669 0.000 2.908 186 H HA 0.264 4.820 4.556 -0.000 0.000 0.269 186 H C 1.738 176.745 175.328 -0.535 0.000 1.303 186 H CA 0.382 56.113 56.048 -0.527 0.000 1.341 186 H CB 0.131 29.665 29.762 -0.380 0.000 1.519 186 H HN 0.653 nan 8.280 nan 0.000 0.505 187 H N 0.970 119.753 119.070 -0.478 0.000 2.529 187 H HA -0.044 4.512 4.556 -0.000 0.000 0.277 187 H C 0.456 175.650 175.328 -0.224 0.000 0.999 187 H CA 0.200 55.988 56.048 -0.432 0.000 1.256 187 H CB 0.360 29.462 29.762 -1.100 0.000 1.402 187 H HN 0.425 nan 8.280 nan 0.000 0.566 188 D N 2.092 122.185 120.400 -0.511 0.000 2.078 188 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 188 D C 0.809 177.016 176.300 -0.154 0.000 0.990 188 D CA 0.849 54.678 54.000 -0.285 0.000 0.827 188 D CB 0.024 40.635 40.800 -0.314 0.000 0.975 188 D HN 0.329 nan 8.370 nan 0.000 0.451 189 R N 2.368 122.769 120.500 -0.166 0.000 2.296 189 R HA 0.286 4.626 4.340 -0.000 0.000 0.323 189 R C -2.358 173.913 176.300 -0.048 0.000 1.067 189 R CA -1.630 54.406 56.100 -0.108 0.000 0.946 189 R CB -0.671 29.549 30.300 -0.134 0.000 0.991 189 R HN 0.036 nan 8.270 nan 0.000 0.448 190 P HA -0.052 nan 4.420 nan 0.000 0.265 190 P C -0.146 177.170 177.300 0.027 0.000 1.187 190 P CA -0.010 63.106 63.100 0.026 0.000 0.766 190 P CB 0.437 32.151 31.700 0.024 0.000 0.820 191 V N 3.071 123.020 119.914 0.059 0.000 2.583 191 V HA 0.202 4.322 4.120 -0.000 0.000 0.287 191 V C 0.978 177.078 176.094 0.010 0.000 1.051 191 V CA -0.153 62.174 62.300 0.045 0.000 1.010 191 V CB 0.685 32.573 31.823 0.108 0.000 0.988 191 V HN 0.688 nan 8.190 nan 0.000 0.478 192 T N 3.773 118.320 114.554 -0.011 0.000 2.899 192 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 192 T C -2.461 172.206 174.700 -0.055 0.000 1.004 192 T CA -1.730 60.379 62.100 0.015 0.000 1.043 192 T CB 1.507 70.448 68.868 0.121 0.000 1.013 192 T HN 0.488 nan 8.240 nan 0.000 0.518 193 P HA 0.280 nan 4.420 nan 0.000 0.277 193 P C -0.029 177.285 177.300 0.024 0.000 1.271 193 P CA -0.775 62.319 63.100 -0.009 0.000 0.795 193 P CB 0.630 32.377 31.700 0.079 0.000 1.101 194 W N -0.161 121.214 121.300 0.124 0.000 2.436 194 W HA -0.140 4.520 4.660 -0.000 0.000 0.284 194 W C 2.429 179.047 176.519 0.166 0.000 1.225 194 W CA 1.447 58.879 57.345 0.145 0.000 1.271 194 W CB -0.726 28.803 29.460 0.115 0.000 1.114 194 W HN 0.314 nan 8.180 nan 0.000 0.559 195 S N 0.217 116.121 115.700 0.340 0.000 2.440 195 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 195 S C 1.272 175.967 174.600 0.159 0.000 1.010 195 S CA 1.094 59.425 58.200 0.217 0.000 0.972 195 S CB -0.382 62.905 63.200 0.146 0.000 0.774 195 S HN 0.314 nan 8.310 nan 0.000 0.501 196 K N 0.666 121.157 120.400 0.150 0.000 2.446 196 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 196 K C -0.252 176.255 176.600 -0.155 0.000 1.027 196 K CA -0.060 56.222 56.287 -0.009 0.000 1.166 196 K CB 0.203 32.658 32.500 -0.076 0.000 0.869 196 K HN 0.494 nan 8.250 nan 0.000 0.504 197 H N 0.025 119.184 119.070 0.149 0.000 2.928 197 H HA 0.264 4.820 4.556 -0.000 0.000 0.371 197 H C -2.585 172.859 175.328 0.194 0.000 1.186 197 H CA -2.108 54.051 56.048 0.186 0.000 1.134 197 H CB 2.026 31.939 29.762 0.252 0.000 1.824 197 H HN -0.078 nan 8.280 nan 0.000 0.554 198 P HA 0.105 nan 4.420 nan 0.000 0.271 198 P C -0.220 177.126 177.300 0.076 0.000 1.220 198 P CA 0.491 63.601 63.100 0.016 0.000 0.768 198 P CB 0.760 32.380 31.700 -0.132 0.000 0.848 199 H N -0.048 119.109 119.070 0.146 0.000 3.615 199 H HA -0.103 4.453 4.556 -0.000 0.000 0.166 199 H C 1.065 176.415 175.328 0.036 0.000 0.882 199 H CA 1.115 57.206 56.048 0.072 0.000 1.228 199 H CB -2.108 27.708 29.762 0.089 0.000 0.936 199 H HN 0.555 nan 8.280 nan 0.000 0.421 200 S N -0.128 115.679 115.700 0.179 0.000 2.562 200 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 200 S C 1.321 175.977 174.600 0.094 0.000 0.975 200 S CA 0.251 58.515 58.200 0.107 0.000 0.918 200 S CB 0.351 63.698 63.200 0.245 0.000 0.772 200 S HN 0.591 nan 8.310 nan 0.000 0.531 201 A N 2.080 124.956 122.820 0.095 0.000 2.666 201 A HA 0.562 4.882 4.320 -0.000 0.000 0.301 201 A C -0.141 177.510 177.584 0.112 0.000 1.470 201 A CA -0.394 51.685 52.037 0.070 0.000 1.159 201 A CB -0.349 18.665 19.000 0.025 0.000 1.116 201 A HN 0.320 nan 8.150 nan 0.000 0.548 202 V N 5.684 125.651 119.914 0.088 0.000 2.398 202 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 202 V C -2.255 173.844 176.094 0.008 0.000 1.026 202 V CA -1.821 60.530 62.300 0.084 0.000 0.868 202 V CB 1.650 33.517 31.823 0.072 0.000 0.982 202 V HN 0.648 nan 8.190 nan 0.000 0.443 203 P HA 0.099 nan 4.420 nan 0.000 0.265 203 P C 0.059 177.360 177.300 0.002 0.000 1.193 203 P CA 0.067 63.094 63.100 -0.121 0.000 0.765 203 P CB 0.668 32.140 31.700 -0.380 0.000 0.823 204 D N 1.561 121.974 120.400 0.021 0.000 2.149 204 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 204 D C 1.512 177.861 176.300 0.082 0.000 0.972 204 D CA 1.273 55.302 54.000 0.049 0.000 0.835 204 D CB -0.380 40.441 40.800 0.035 0.000 0.966 204 D HN 0.464 nan 8.370 nan 0.000 0.476 205 G N -0.971 107.887 108.800 0.095 0.000 2.574 205 G HA2 0.227 4.187 3.960 -0.000 0.000 0.248 205 G HA3 0.227 4.187 3.960 -0.000 0.000 0.248 205 G C -0.911 174.117 174.900 0.214 0.000 1.422 205 G CA -0.521 44.661 45.100 0.137 0.000 1.051 205 G HN 0.121 nan 8.290 nan 0.000 0.560 206 Y N 0.719 121.076 120.300 0.094 0.000 2.319 206 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 206 Y C -0.381 175.626 175.900 0.178 0.000 1.133 206 Y CA -0.792 57.354 58.100 0.076 0.000 1.265 206 Y CB 0.314 38.785 38.460 0.019 0.000 1.218 206 Y HN 0.622 nan 8.280 nan 0.000 0.508 207 Y N 1.925 121.693 120.300 -0.887 0.000 2.741 207 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 207 Y C -1.616 173.857 175.900 -0.713 0.000 1.226 207 Y CA -0.787 56.822 58.100 -0.817 0.000 1.072 207 Y CB 0.743 38.978 38.460 -0.375 0.000 1.331 207 Y HN 0.678 nan 8.280 nan 0.000 0.453 208 T N -0.640 113.585 114.554 -0.548 0.000 2.883 208 T HA 0.758 5.108 4.350 -0.000 0.000 0.296 208 T C -1.736 172.842 174.700 -0.204 0.000 1.117 208 T CA -0.943 60.880 62.100 -0.462 0.000 1.006 208 T CB 1.666 70.374 68.868 -0.267 0.000 1.191 208 T HN 0.791 nan 8.240 nan 0.000 0.508 209 V N 3.175 122.979 119.914 -0.184 0.000 2.378 209 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 209 V C -2.240 173.830 176.094 -0.041 0.000 1.016 209 V CA -2.011 60.265 62.300 -0.040 0.000 0.840 209 V CB 1.294 33.111 31.823 -0.011 0.000 0.994 209 V HN 0.844 nan 8.190 nan 0.000 0.431 210 P HA 0.080 nan 4.420 nan 0.000 0.264 210 P C -0.107 177.177 177.300 -0.026 0.000 1.183 210 P CA 0.151 63.239 63.100 -0.021 0.000 0.763 210 P CB 0.802 32.499 31.700 -0.006 0.000 0.807 211 L N 2.544 123.744 121.223 -0.037 0.000 2.474 211 L HA 0.053 4.393 4.340 -0.000 0.000 0.259 211 L C 1.082 177.919 176.870 -0.055 0.000 1.232 211 L CA 0.160 54.972 54.840 -0.047 0.000 0.821 211 L CB -0.301 41.725 42.059 -0.054 0.000 1.108 211 L HN 0.439 nan 8.230 nan 0.000 0.495 212 D N -0.123 120.232 120.400 -0.076 0.000 2.945 212 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 212 D C -0.346 175.922 176.300 -0.054 0.000 1.158 212 D CA 1.214 55.161 54.000 -0.088 0.000 0.805 212 D CB -0.821 39.918 40.800 -0.102 0.000 1.098 212 D HN 0.482 nan 8.370 nan 0.000 0.426 213 K N -0.219 120.160 120.400 -0.035 0.000 2.579 213 K HA 0.679 4.999 4.320 -0.000 0.000 0.250 213 K C 0.026 176.625 176.600 -0.002 0.000 0.952 213 K CA -0.437 55.842 56.287 -0.013 0.000 0.857 213 K CB 1.992 34.489 32.500 -0.004 0.000 1.123 213 K HN 0.088 nan 8.250 nan 0.000 0.433 214 A N 1.973 124.798 122.820 0.008 0.000 2.310 214 A HA 0.755 5.075 4.320 -0.000 0.000 0.260 214 A C -0.485 177.110 177.584 0.018 0.000 1.112 214 A CA -0.224 51.825 52.037 0.020 0.000 0.804 214 A CB 0.482 19.502 19.000 0.033 0.000 1.081 214 A HN 0.711 nan 8.150 nan 0.000 0.499 215 A N 0.249 123.079 122.820 0.018 0.000 2.408 215 A HA 0.564 4.884 4.320 -0.000 0.000 0.295 215 A C -0.591 176.999 177.584 0.010 0.000 1.040 215 A CA -0.539 51.505 52.037 0.012 0.000 0.707 215 A CB 0.695 19.696 19.000 0.002 0.000 1.235 215 A HN 0.599 nan 8.150 nan 0.000 0.418 216 I N 3.666 124.244 120.570 0.013 0.000 2.421 216 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 216 I C 1.148 177.270 176.117 0.008 0.000 1.089 216 I CA 0.414 61.720 61.300 0.010 0.000 1.354 216 I CB -0.031 37.976 38.000 0.013 0.000 1.413 216 I HN 0.735 nan 8.210 nan 0.000 0.513 217 T N 5.581 120.133 114.554 -0.004 0.000 2.894 217 T HA 0.002 4.352 4.350 -0.000 0.000 0.258 217 T C 1.094 175.798 174.700 0.007 0.000 1.043 217 T CA 0.732 62.829 62.100 -0.006 0.000 1.141 217 T CB 0.122 68.956 68.868 -0.058 0.000 0.873 217 T HN 0.472 nan 8.240 nan 0.000 0.449 218 R N 1.802 122.301 120.500 -0.001 0.000 2.521 218 R HA 0.311 4.651 4.340 -0.000 0.000 0.295 218 R C -3.271 173.031 176.300 0.003 0.000 1.183 218 R CA -2.171 53.932 56.100 0.004 0.000 0.957 218 R CB 1.503 31.803 30.300 0.000 0.000 1.171 218 R HN 0.046 nan 8.270 nan 0.000 0.494 219 P HA 0.137 nan 4.420 nan 0.000 0.265 219 P C -0.510 176.791 177.300 0.001 0.000 1.193 219 P CA 0.158 63.261 63.100 0.004 0.000 0.765 219 P CB 1.197 32.900 31.700 0.005 0.000 0.823 220 G N 1.570 110.370 108.800 -0.001 0.000 2.687 220 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 220 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 220 G C -0.227 174.670 174.900 -0.005 0.000 1.420 220 G CA -0.408 44.690 45.100 -0.003 0.000 0.796 220 G HN 0.345 nan 8.290 nan 0.000 0.485 221 N N -1.098 117.598 118.700 -0.007 0.000 2.166 221 N HA 0.059 4.799 4.740 -0.000 0.000 0.222 221 N C 0.525 176.028 175.510 -0.012 0.000 1.282 221 N CA 0.032 53.076 53.050 -0.010 0.000 0.890 221 N CB 1.109 39.589 38.487 -0.011 0.000 1.114 221 N HN 0.403 nan 8.380 nan 0.000 0.494 222 D N 0.665 121.058 120.400 -0.011 0.000 2.110 222 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 222 D C 0.495 176.787 176.300 -0.013 0.000 0.975 222 D CA 1.118 55.111 54.000 -0.012 0.000 0.839 222 D CB 0.745 41.538 40.800 -0.012 0.000 0.996 222 D HN -0.086 nan 8.370 nan 0.000 0.464 223 V N 0.042 119.949 119.914 -0.012 0.000 2.888 223 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 223 V C -0.416 175.672 176.094 -0.010 0.000 1.114 223 V CA -0.949 61.344 62.300 -0.013 0.000 0.940 223 V CB 2.286 34.098 31.823 -0.018 0.000 1.021 223 V HN -0.157 nan 8.190 nan 0.000 0.426 224 S N 2.283 117.979 115.700 -0.006 0.000 2.489 224 S HA 0.539 5.009 4.470 -0.000 0.000 0.277 224 S C -0.250 174.345 174.600 -0.009 0.000 1.230 224 S CA -0.426 57.773 58.200 -0.002 0.000 1.053 224 S CB 1.255 64.460 63.200 0.008 0.000 0.955 224 S HN 0.503 nan 8.310 nan 0.000 0.488 225 V N 5.710 125.618 119.914 -0.011 0.000 2.334 225 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 225 V C -0.297 175.793 176.094 -0.008 0.000 1.016 225 V CA -0.567 61.720 62.300 -0.022 0.000 0.832 225 V CB 0.787 32.590 31.823 -0.034 0.000 0.999 225 V HN 0.719 nan 8.190 nan 0.000 0.439 226 L N 5.125 126.348 121.223 0.000 0.000 2.257 226 L HA 0.741 5.080 4.340 -0.000 0.000 0.290 226 L C 0.237 177.131 176.870 0.040 0.000 1.044 226 L CA 0.305 55.171 54.840 0.044 0.000 0.810 226 L CB 1.395 43.491 42.059 0.062 0.000 1.193 226 L HN 0.746 nan 8.230 nan 0.000 0.425 227 T N 1.745 116.336 114.554 0.063 0.000 2.665 227 T HA 0.700 5.050 4.350 -0.000 0.000 0.303 227 T C -1.914 172.841 174.700 0.091 0.000 1.334 227 T CA -0.405 61.663 62.100 -0.054 0.000 1.011 227 T CB 1.503 70.287 68.868 -0.141 0.000 1.573 227 T HN 0.492 nan 8.240 nan 0.000 0.492 228 Y N -1.862 118.475 120.300 0.062 0.000 2.702 228 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 228 Y C 0.266 176.194 175.900 0.047 0.000 1.203 228 Y CA -0.428 57.693 58.100 0.035 0.000 1.072 228 Y CB 0.226 38.698 38.460 0.020 0.000 1.327 228 Y HN 1.470 nan 8.280 nan 0.000 0.456 229 G N 0.587 109.528 108.800 0.235 0.000 2.552 229 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 229 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 229 G C 0.604 175.625 174.900 0.202 0.000 1.234 229 G CA 0.433 45.642 45.100 0.180 0.000 0.944 229 G HN 1.269 nan 8.290 nan 0.000 0.568 230 T N 1.254 115.944 114.554 0.227 0.000 2.803 230 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 230 T C 2.670 177.569 174.700 0.332 0.000 1.052 230 T CA 3.254 65.562 62.100 0.348 0.000 1.136 230 T CB -0.777 68.347 68.868 0.427 0.000 0.864 230 T HN 1.419 nan 8.240 nan 0.000 0.467 231 T N 0.392 115.036 114.554 0.150 0.000 3.098 231 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 231 T C 1.932 176.641 174.700 0.015 0.000 1.145 231 T CA 0.243 62.364 62.100 0.035 0.000 1.092 231 T CB -0.701 68.079 68.868 -0.146 0.000 0.908 231 T HN 0.191 nan 8.240 nan 0.000 0.526 232 V N 0.674 120.608 119.914 0.034 0.000 2.255 232 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 232 V C 2.269 178.288 176.094 -0.124 0.000 1.051 232 V CA 1.738 63.991 62.300 -0.078 0.000 1.018 232 V CB -0.855 30.875 31.823 -0.155 0.000 0.641 232 V HN 0.512 nan 8.190 nan 0.000 0.445 233 Y N -0.437 119.906 120.300 0.072 0.000 2.293 233 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 233 Y C 2.385 178.294 175.900 0.015 0.000 1.137 233 Y CA 1.263 59.395 58.100 0.053 0.000 1.202 233 Y CB -0.627 37.866 38.460 0.056 0.000 0.990 233 Y HN 0.040 nan 8.280 nan 0.000 0.537 234 V N -0.199 119.812 119.914 0.163 0.000 2.295 234 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 234 V C 2.527 178.623 176.094 0.003 0.000 1.049 234 V CA 1.740 64.077 62.300 0.062 0.000 1.024 234 V CB -1.351 30.517 31.823 0.075 0.000 0.648 234 V HN 0.456 nan 8.190 nan 0.000 0.447 235 A N -0.801 122.010 122.820 -0.015 0.000 1.908 235 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 235 A C 2.200 179.772 177.584 -0.020 0.000 1.181 235 A CA 2.037 54.051 52.037 -0.037 0.000 0.627 235 A CB -0.475 18.492 19.000 -0.054 0.000 0.818 235 A HN 0.641 nan 8.150 nan 0.000 0.445 236 Q N -0.647 119.146 119.800 -0.011 0.000 1.993 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.212 178.228 176.000 0.027 0.000 0.984 236 Q CA 1.791 57.596 55.803 0.003 0.000 0.837 236 Q CB -0.427 28.314 28.738 0.005 0.000 0.902 236 Q HN 0.464 nan 8.270 nan 0.000 0.423 237 V N 1.120 121.062 119.914 0.046 0.000 2.332 237 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 237 V C 2.300 178.415 176.094 0.036 0.000 1.055 237 V CA 1.811 64.144 62.300 0.054 0.000 1.038 237 V CB -1.065 30.800 31.823 0.070 0.000 0.651 237 V HN 0.432 nan 8.190 nan 0.000 0.450 238 A N 0.141 122.967 122.820 0.009 0.000 1.873 238 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 238 A C 2.465 180.050 177.584 0.001 0.000 1.193 238 A CA 2.477 54.513 52.037 -0.002 0.000 0.629 238 A CB -0.997 17.987 19.000 -0.026 0.000 0.826 238 A HN 0.618 nan 8.150 nan 0.000 0.447 239 A N -0.710 122.109 122.820 -0.002 0.000 1.948 239 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 239 A C 2.046 179.633 177.584 0.005 0.000 1.177 239 A CA 2.036 54.071 52.037 -0.003 0.000 0.636 239 A CB -0.547 18.450 19.000 -0.005 0.000 0.815 239 A HN 0.710 nan 8.150 nan 0.000 0.449 240 E N -0.444 119.764 120.200 0.013 0.000 2.072 240 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 240 E C 1.954 178.563 176.600 0.014 0.000 0.982 240 E CA 1.132 57.541 56.400 0.015 0.000 0.803 240 E CB -0.095 29.620 29.700 0.024 0.000 0.755 240 E HN 0.751 nan 8.360 nan 0.000 0.453 241 E N -0.041 120.172 120.200 0.021 0.000 2.106 241 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 241 E C 2.135 178.742 176.600 0.011 0.000 0.984 241 E CA 1.232 57.644 56.400 0.021 0.000 0.806 241 E CB 0.093 29.817 29.700 0.040 0.000 0.750 241 E HN 0.144 nan 8.360 nan 0.000 0.458 242 S N -0.738 114.966 115.700 0.007 0.000 2.402 242 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 242 S C 1.776 176.376 174.600 -0.000 0.000 1.021 242 S CA 0.807 59.008 58.200 0.002 0.000 0.974 242 S CB 0.095 63.293 63.200 -0.004 0.000 0.800 242 S HN 0.553 nan 8.310 nan 0.000 0.484 243 G N 0.614 109.414 108.800 0.000 0.000 2.299 243 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.237 243 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.237 243 G C 0.257 175.155 174.900 -0.003 0.000 1.027 243 G CA 0.024 45.123 45.100 -0.001 0.000 0.619 243 G HN 0.510 nan 8.290 nan 0.000 0.513 244 V N 1.993 121.904 119.914 -0.005 0.000 2.584 244 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 244 V C 0.891 176.981 176.094 -0.007 0.000 1.035 244 V CA 0.909 63.204 62.300 -0.007 0.000 1.172 244 V CB 1.207 33.023 31.823 -0.010 0.000 0.896 244 V HN 0.430 nan 8.190 nan 0.000 0.486 245 D N 4.334 124.730 120.400 -0.007 0.000 2.600 245 D HA 0.366 5.006 4.640 -0.000 0.000 0.226 245 D C 0.366 176.661 176.300 -0.008 0.000 1.119 245 D CA 0.082 54.079 54.000 -0.006 0.000 1.051 245 D CB -0.013 40.784 40.800 -0.006 0.000 1.106 245 D HN 0.792 nan 8.370 nan 0.000 0.491 246 A N 3.019 125.834 122.820 -0.008 0.000 2.289 246 A HA 0.313 4.633 4.320 -0.000 0.000 0.298 246 A C 0.297 177.876 177.584 -0.009 0.000 1.208 246 A CA -0.667 51.363 52.037 -0.011 0.000 0.845 246 A CB 0.465 19.456 19.000 -0.016 0.000 1.125 246 A HN 0.517 nan 8.150 nan 0.000 0.517 247 E N 2.497 122.693 120.200 -0.007 0.000 2.129 247 E HA 0.374 4.724 4.350 -0.000 0.000 0.283 247 E C -1.011 175.585 176.600 -0.007 0.000 1.080 247 E CA -0.251 56.147 56.400 -0.004 0.000 0.867 247 E CB 0.545 30.245 29.700 -0.000 0.000 1.056 247 E HN 0.407 nan 8.360 nan 0.000 0.404 248 V N 7.194 127.102 119.914 -0.011 0.000 2.385 248 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 248 V C 0.226 176.314 176.094 -0.011 0.000 1.043 248 V CA -0.318 61.971 62.300 -0.019 0.000 0.906 248 V CB 0.686 32.487 31.823 -0.035 0.000 0.995 248 V HN 0.625 nan 8.190 nan 0.000 0.467 249 I N 4.075 124.646 120.570 0.002 0.000 2.330 249 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 249 I C -0.247 175.891 176.117 0.035 0.000 1.001 249 I CA -0.413 60.899 61.300 0.020 0.000 1.193 249 I CB 1.531 39.552 38.000 0.036 0.000 1.345 249 I HN 0.502 nan 8.210 nan 0.000 0.461 250 D N 6.959 127.375 120.400 0.025 0.000 2.411 250 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 250 D C 1.024 177.369 176.300 0.074 0.000 1.156 250 D CA -0.164 53.864 54.000 0.048 0.000 0.874 250 D CB 0.966 41.766 40.800 0.000 0.000 1.034 250 D HN 0.434 nan 8.370 nan 0.000 0.502 251 L N 3.295 124.601 121.223 0.139 0.000 2.127 251 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 251 L C 2.034 178.929 176.870 0.041 0.000 1.089 251 L CA 0.653 55.563 54.840 0.116 0.000 0.757 251 L CB -0.364 41.815 42.059 0.200 0.000 0.899 251 L HN 0.552 nan 8.230 nan 0.000 0.434 252 R N -1.423 119.093 120.500 0.026 0.000 1.252 252 R HA -0.218 4.122 4.340 -0.000 0.000 0.031 252 R C 0.538 176.774 176.300 -0.107 0.000 0.958 252 R CA 1.895 57.973 56.100 -0.037 0.000 1.965 252 R CB -1.459 28.828 30.300 -0.022 0.000 0.201 252 R HN 0.285 nan 8.270 nan 0.000 0.724 253 S N 1.017 116.664 115.700 -0.087 0.000 2.430 253 S HA 0.357 4.827 4.470 -0.000 0.000 0.289 253 S C 1.278 175.799 174.600 -0.133 0.000 1.143 253 S CA -0.540 57.585 58.200 -0.125 0.000 1.067 253 S CB 1.109 64.247 63.200 -0.104 0.000 0.964 253 S HN 0.227 nan 8.310 nan 0.000 0.485 254 L N 2.127 123.194 121.223 -0.259 0.000 2.007 254 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 254 L C 0.729 177.599 176.870 0.001 0.000 1.073 254 L CA 0.807 55.407 54.840 -0.399 0.000 0.744 254 L CB 0.080 41.579 42.059 -0.934 0.000 0.898 254 L HN 0.565 nan 8.230 nan 0.000 0.435 255 W N 0.559 121.721 121.300 -0.231 0.000 3.439 255 W HA 0.302 4.962 4.660 -0.000 0.000 0.323 255 W C -2.945 173.531 176.519 -0.071 0.000 1.174 255 W CA -1.731 55.576 57.345 -0.062 0.000 1.224 255 W CB 1.707 31.168 29.460 0.001 0.000 1.348 255 W HN -0.266 nan 8.180 nan 0.000 0.498 256 P HA 0.154 nan 4.420 nan 0.000 0.272 256 P C -0.538 176.411 177.300 -0.584 0.000 1.230 256 P CA 0.110 62.448 63.100 -1.270 0.000 0.788 256 P CB 0.763 31.928 31.700 -0.891 0.000 0.949 257 L N -1.239 119.662 121.223 -0.535 0.000 2.271 257 L HA 0.706 5.046 4.340 -0.000 0.000 0.265 257 L C 0.079 176.866 176.870 -0.138 0.000 1.013 257 L CA -0.791 53.951 54.840 -0.164 0.000 0.820 257 L CB 0.061 42.169 42.059 0.081 0.000 1.352 257 L HN 0.029 nan 8.230 nan 0.000 0.443 258 D N 0.477 120.848 120.400 -0.048 0.000 2.517 258 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 258 D C 0.838 177.143 176.300 0.008 0.000 1.158 258 D CA -0.089 53.895 54.000 -0.026 0.000 0.992 258 D CB 0.496 41.292 40.800 -0.007 0.000 1.058 258 D HN 0.631 nan 8.370 nan 0.000 0.516 259 L N 3.200 124.425 121.223 0.003 0.000 2.079 259 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 259 L C 1.441 178.352 176.870 0.069 0.000 1.081 259 L CA 1.788 56.657 54.840 0.048 0.000 0.752 259 L CB -0.169 41.931 42.059 0.069 0.000 0.896 259 L HN 0.261 nan 8.230 nan 0.000 0.433 260 D N -1.134 119.298 120.400 0.053 0.000 2.084 260 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 260 D C 1.995 178.326 176.300 0.052 0.000 0.990 260 D CA 2.039 56.073 54.000 0.057 0.000 0.826 260 D CB -0.369 40.454 40.800 0.038 0.000 0.971 260 D HN 0.339 nan 8.370 nan 0.000 0.453 261 T N 1.565 116.143 114.554 0.039 0.000 2.699 261 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 261 T C 2.235 176.962 174.700 0.045 0.000 1.036 261 T CA 0.817 62.939 62.100 0.037 0.000 1.147 261 T CB -0.256 68.630 68.868 0.030 0.000 0.862 261 T HN 0.151 nan 8.240 nan 0.000 0.446 262 I N 0.470 121.071 120.570 0.052 0.000 2.110 262 I HA -0.141 4.029 4.170 -0.000 0.000 0.236 262 I C 2.511 178.666 176.117 0.063 0.000 1.068 262 I CA 0.924 62.257 61.300 0.055 0.000 1.333 262 I CB -0.610 37.424 38.000 0.057 0.000 1.054 262 I HN 0.046 nan 8.210 nan 0.000 0.402 263 V N 0.840 120.804 119.914 0.083 0.000 2.324 263 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 263 V C 2.509 178.665 176.094 0.102 0.000 1.060 263 V CA 2.290 64.657 62.300 0.112 0.000 1.042 263 V CB -0.749 31.171 31.823 0.162 0.000 0.650 263 V HN 0.513 nan 8.190 nan 0.000 0.450 264 E N -0.226 120.022 120.200 0.080 0.000 2.072 264 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 264 E C 2.367 178.997 176.600 0.051 0.000 0.985 264 E CA 1.467 57.906 56.400 0.065 0.000 0.801 264 E CB -0.064 29.665 29.700 0.049 0.000 0.750 264 E HN 0.586 nan 8.360 nan 0.000 0.452 265 S N -0.192 115.535 115.700 0.045 0.000 2.355 265 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 265 S C 1.987 176.607 174.600 0.033 0.000 1.031 265 S CA 1.129 59.348 58.200 0.032 0.000 0.993 265 S CB -0.023 63.194 63.200 0.028 0.000 0.859 265 S HN 0.164 nan 8.310 nan 0.000 0.453 266 V N 1.817 121.761 119.914 0.050 0.000 2.427 266 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 266 V C 2.318 178.458 176.094 0.076 0.000 1.051 266 V CA 1.487 63.820 62.300 0.054 0.000 1.048 266 V CB -0.532 31.328 31.823 0.060 0.000 0.666 266 V HN 0.400 nan 8.190 nan 0.000 0.456 267 K N 0.318 120.787 120.400 0.115 0.000 2.074 267 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 267 K C 2.322 178.895 176.600 -0.044 0.000 1.048 267 K CA 1.793 58.175 56.287 0.159 0.000 0.926 267 K CB -0.116 32.505 32.500 0.203 0.000 0.713 267 K HN 0.391 nan 8.250 nan 0.000 0.444 268 K N -0.105 120.281 120.400 -0.023 0.000 1.975 268 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 268 K C 1.981 178.553 176.600 -0.046 0.000 1.041 268 K CA 1.895 58.151 56.287 -0.050 0.000 0.942 268 K CB -0.418 32.069 32.500 -0.021 0.000 0.729 268 K HN 0.064 nan 8.250 nan 0.000 0.439 269 T N -0.475 114.068 114.554 -0.018 0.000 2.536 269 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 269 T C 1.229 175.920 174.700 -0.015 0.000 1.115 269 T CA 2.392 64.484 62.100 -0.013 0.000 1.180 269 T CB -0.750 68.117 68.868 -0.002 0.000 0.864 269 T HN 0.699 nan 8.240 nan 0.000 0.419 270 G N 1.883 110.683 108.800 -0.000 0.000 2.134 270 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 270 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 270 G C 0.044 174.943 174.900 -0.001 0.000 0.993 270 G CA 0.082 45.186 45.100 0.006 0.000 0.669 270 G HN 0.891 nan 8.290 nan 0.000 0.519 271 R N -2.026 118.474 120.500 -0.001 0.000 2.728 271 R HA 0.618 4.958 4.340 -0.000 0.000 0.259 271 R C -1.099 175.196 176.300 -0.008 0.000 1.057 271 R CA -0.434 55.660 56.100 -0.009 0.000 0.908 271 R CB 0.537 30.827 30.300 -0.016 0.000 1.259 271 R HN 0.950 nan 8.270 nan 0.000 0.472 272 C N 1.513 120.805 119.300 -0.013 0.000 2.888 272 C HA 0.827 5.287 4.460 -0.000 0.000 0.308 272 C C -1.172 173.801 174.990 -0.029 0.000 1.213 272 C CA -0.356 58.653 59.018 -0.015 0.000 1.461 272 C CB 1.943 29.679 27.740 -0.007 0.000 1.934 272 C HN 0.665 nan 8.230 nan 0.000 0.474 273 V N 5.391 125.283 119.914 -0.037 0.000 2.525 273 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 273 V C -0.246 175.808 176.094 -0.068 0.000 1.034 273 V CA -0.432 61.834 62.300 -0.058 0.000 0.863 273 V CB 1.626 33.411 31.823 -0.064 0.000 0.999 273 V HN 0.808 nan 8.190 nan 0.000 0.423 274 V N 5.683 125.546 119.914 -0.085 0.000 2.465 274 V HA 0.543 4.663 4.120 -0.000 0.000 0.279 274 V C -0.167 175.816 176.094 -0.185 0.000 1.045 274 V CA -0.355 61.890 62.300 -0.091 0.000 0.938 274 V CB 1.730 33.516 31.823 -0.061 0.000 0.986 274 V HN 0.618 nan 8.190 nan 0.000 0.467 275 V N 5.567 125.360 119.914 -0.201 0.000 2.569 275 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 275 V C -0.743 175.137 176.094 -0.357 0.000 1.044 275 V CA -0.583 61.530 62.300 -0.312 0.000 0.874 275 V CB 1.622 33.302 31.823 -0.239 0.000 1.002 275 V HN 1.210 nan 8.190 nan 0.000 0.424 276 H N 0.900 119.780 119.070 -0.317 0.000 3.017 276 H HA 0.543 5.099 4.556 -0.000 0.000 0.346 276 H C 0.083 175.250 175.328 -0.267 0.000 1.286 276 H CA -0.854 54.973 56.048 -0.369 0.000 1.120 276 H CB 1.174 30.741 29.762 -0.325 0.000 1.860 276 H HN 0.337 nan 8.280 nan 0.000 0.542 277 E N 0.825 121.041 120.200 0.027 0.000 2.216 277 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 277 E C 0.729 177.468 176.600 0.232 0.000 0.988 277 E CA 0.637 57.051 56.400 0.023 0.000 0.834 277 E CB 0.159 29.934 29.700 0.125 0.000 0.772 277 E HN 0.640 nan 8.360 nan 0.000 0.479 278 A N 2.281 125.328 122.820 0.378 0.000 2.507 278 A HA 0.064 4.384 4.320 -0.000 0.000 0.235 278 A C 0.771 178.553 177.584 0.330 0.000 1.070 278 A CA 0.070 52.289 52.037 0.302 0.000 0.768 278 A CB -0.146 18.896 19.000 0.070 0.000 1.011 278 A HN 0.244 nan 8.150 nan 0.000 0.502 279 T N 0.045 114.759 114.554 0.268 0.000 2.908 279 T HA 0.092 4.442 4.350 -0.000 0.000 0.325 279 T C 1.143 175.960 174.700 0.196 0.000 1.092 279 T CA 0.587 62.818 62.100 0.217 0.000 1.125 279 T CB 0.401 69.397 68.868 0.212 0.000 1.016 279 T HN 0.721 nan 8.240 nan 0.000 0.550 280 R N 1.239 121.802 120.500 0.106 0.000 2.088 280 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 280 R C 0.840 177.200 176.300 0.101 0.000 1.136 280 R CA 1.474 57.617 56.100 0.072 0.000 0.926 280 R CB -0.770 29.542 30.300 0.020 0.000 0.837 280 R HN 0.799 nan 8.270 nan 0.000 0.429 281 T N 0.426 115.033 114.554 0.088 0.000 2.853 281 T HA 0.030 4.380 4.350 -0.000 0.000 0.298 281 T C 0.475 175.214 174.700 0.065 0.000 0.978 281 T CA 0.361 62.501 62.100 0.067 0.000 1.152 281 T CB 0.624 69.527 68.868 0.059 0.000 0.914 281 T HN 0.545 nan 8.240 nan 0.000 0.539 282 C N 2.728 122.054 119.300 0.044 0.000 4.265 282 C HA -0.138 4.322 4.460 -0.000 0.000 0.287 282 C C 1.733 176.749 174.990 0.043 0.000 1.451 282 C CA 0.433 59.468 59.018 0.029 0.000 1.966 282 C CB -2.370 25.381 27.740 0.019 0.000 1.302 282 C HN 1.216 nan 8.230 nan 0.000 0.794 283 G N -1.313 107.534 108.800 0.078 0.000 2.611 283 G HA2 0.380 4.340 3.960 -0.000 0.000 0.273 283 G HA3 0.380 4.340 3.960 -0.000 0.000 0.273 283 G C 0.350 175.302 174.900 0.087 0.000 1.305 283 G CA 0.175 45.322 45.100 0.079 0.000 1.010 283 G HN 0.321 nan 8.290 nan 0.000 0.509 284 F N 0.885 120.754 119.950 -0.134 0.000 2.293 284 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 284 F C 2.474 178.314 175.800 0.066 0.000 1.086 284 F CA 1.512 59.470 58.000 -0.070 0.000 1.375 284 F CB -0.370 38.572 39.000 -0.096 0.000 1.045 284 F HN 0.385 nan 8.300 nan 0.000 0.516 285 G N -0.025 108.882 108.800 0.178 0.000 2.475 285 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 285 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 285 G C 1.877 176.741 174.900 -0.059 0.000 1.125 285 G CA 0.833 46.014 45.100 0.135 0.000 0.755 285 G HN 0.567 nan 8.290 nan 0.000 0.565 286 A N 0.677 123.472 122.820 -0.042 0.000 1.933 286 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 286 A C 2.185 179.680 177.584 -0.149 0.000 1.175 286 A CA 2.228 54.220 52.037 -0.074 0.000 0.628 286 A CB -0.352 18.624 19.000 -0.040 0.000 0.814 286 A HN 0.409 nan 8.150 nan 0.000 0.444 287 E N 0.238 120.288 120.200 -0.251 0.000 2.072 287 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 287 E C 1.850 178.267 176.600 -0.304 0.000 0.982 287 E CA 1.096 57.313 56.400 -0.306 0.000 0.803 287 E CB -0.429 29.023 29.700 -0.413 0.000 0.755 287 E HN 0.579 nan 8.360 nan 0.000 0.453 288 L N -0.349 120.631 121.223 -0.406 0.000 2.012 288 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 288 L C 2.467 179.249 176.870 -0.146 0.000 1.073 288 L CA 1.228 55.907 54.840 -0.268 0.000 0.748 288 L CB -0.625 41.283 42.059 -0.251 0.000 0.891 288 L HN 0.100 nan 8.230 nan 0.000 0.431 289 V N -0.772 119.068 119.914 -0.123 0.000 2.287 289 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 289 V C 2.585 178.635 176.094 -0.073 0.000 1.053 289 V CA 2.114 64.369 62.300 -0.076 0.000 1.027 289 V CB -0.461 31.326 31.823 -0.059 0.000 0.646 289 V HN 0.396 nan 8.190 nan 0.000 0.447 290 S N -0.056 115.587 115.700 -0.096 0.000 2.368 290 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 290 S C 1.897 176.431 174.600 -0.109 0.000 1.030 290 S CA 1.531 59.676 58.200 -0.091 0.000 0.999 290 S CB -0.353 62.784 63.200 -0.105 0.000 0.844 290 S HN 0.461 nan 8.310 nan 0.000 0.459 291 L N 0.860 121.996 121.223 -0.146 0.000 2.056 291 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 291 L C 2.374 179.112 176.870 -0.220 0.000 1.078 291 L CA 0.866 55.568 54.840 -0.229 0.000 0.749 291 L CB -0.667 41.283 42.059 -0.182 0.000 0.901 291 L HN 0.199 nan 8.230 nan 0.000 0.433 292 V N -0.251 119.601 119.914 -0.103 0.000 2.295 292 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 292 V C 2.535 178.638 176.094 0.015 0.000 1.049 292 V CA 1.842 64.124 62.300 -0.030 0.000 1.024 292 V CB -0.624 31.192 31.823 -0.012 0.000 0.648 292 V HN 0.551 nan 8.190 nan 0.000 0.447 293 Q N 0.460 120.267 119.800 0.011 0.000 2.096 293 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 293 Q C 2.224 178.278 176.000 0.090 0.000 0.982 293 Q CA 2.415 58.264 55.803 0.075 0.000 0.850 293 Q CB -0.172 28.596 28.738 0.050 0.000 0.901 293 Q HN 0.806 nan 8.270 nan 0.000 0.422 294 E N -1.043 119.174 120.200 0.030 0.000 2.072 294 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 294 E C 1.459 178.210 176.600 0.251 0.000 0.985 294 E CA 0.985 57.438 56.400 0.089 0.000 0.801 294 E CB -0.022 29.722 29.700 0.073 0.000 0.750 294 E HN 0.620 nan 8.360 nan 0.000 0.452 295 H N -2.454 116.627 119.070 0.018 0.000 2.648 295 H HA 0.188 4.744 4.556 -0.000 0.000 0.265 295 H C 0.569 175.905 175.328 0.013 0.000 0.961 295 H CA 0.001 56.060 56.048 0.019 0.000 1.185 295 H CB 0.733 30.514 29.762 0.031 0.000 1.449 295 H HN 0.188 nan 8.280 nan 0.000 0.523 296 C N 0.848 120.233 119.300 0.141 0.000 2.969 296 C HA 0.086 4.546 4.460 -0.000 0.000 0.260 296 C C 1.654 176.661 174.990 0.027 0.000 1.618 296 C CA -0.802 58.259 59.018 0.072 0.000 1.774 296 C CB -1.727 26.079 27.740 0.110 0.000 3.063 296 C HN 0.491 nan 8.230 nan 0.000 0.506 297 F N 2.248 122.100 119.950 -0.162 0.000 2.095 297 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 297 F C 2.508 178.162 175.800 -0.244 0.000 1.104 297 F CA 1.917 59.768 58.000 -0.248 0.000 1.232 297 F CB -0.208 38.550 39.000 -0.405 0.000 0.987 297 F HN 0.408 nan 8.300 nan 0.000 0.475 298 H N -1.769 117.253 119.070 -0.081 0.000 2.462 298 H HA -0.028 4.527 4.556 -0.000 0.000 0.292 298 H C 1.709 177.003 175.328 -0.056 0.000 1.049 298 H CA 1.642 57.605 56.048 -0.142 0.000 1.334 298 H CB -0.916 28.816 29.762 -0.050 0.000 1.404 298 H HN 0.558 nan 8.280 nan 0.000 0.544 299 H N -0.326 118.769 119.070 0.041 0.000 2.547 299 H HA 0.040 4.596 4.556 -0.000 0.000 0.266 299 H C 0.196 175.498 175.328 -0.043 0.000 0.988 299 H CA -0.599 55.455 56.048 0.009 0.000 1.147 299 H CB 0.393 30.174 29.762 0.032 0.000 1.365 299 H HN -0.035 nan 8.280 nan 0.000 0.589 300 L N 2.340 123.560 121.223 -0.005 0.000 2.325 300 L HA -0.002 4.338 4.340 -0.000 0.000 0.284 300 L C 0.794 177.615 176.870 -0.082 0.000 1.089 300 L CA 0.157 54.959 54.840 -0.063 0.000 0.836 300 L CB 0.787 42.757 42.059 -0.148 0.000 1.184 300 L HN 0.126 nan 8.230 nan 0.000 0.444 301 E N 3.864 124.039 120.200 -0.043 0.000 2.479 301 E HA 0.390 4.740 4.350 -0.000 0.000 0.193 301 E C -0.026 176.547 176.600 -0.044 0.000 1.049 301 E CA 0.216 56.591 56.400 -0.041 0.000 0.870 301 E CB 0.481 30.166 29.700 -0.025 0.000 0.944 301 E HN 0.589 nan 8.360 nan 0.000 0.492 302 A N 1.163 123.953 122.820 -0.050 0.000 2.567 302 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 302 A C -2.881 174.679 177.584 -0.040 0.000 1.048 302 A CA -1.254 50.759 52.037 -0.040 0.000 0.661 302 A CB 0.549 19.532 19.000 -0.029 0.000 1.288 302 A HN -0.138 nan 8.150 nan 0.000 0.424 303 P HA 0.429 nan 4.420 nan 0.000 0.271 303 P C -0.608 176.679 177.300 -0.022 0.000 1.216 303 P CA 0.089 63.177 63.100 -0.021 0.000 0.771 303 P CB 0.145 31.837 31.700 -0.013 0.000 0.864 304 I N 2.598 123.157 120.570 -0.019 0.000 2.517 304 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 304 I C 1.157 177.255 176.117 -0.033 0.000 1.106 304 I CA 0.149 61.434 61.300 -0.024 0.000 1.402 304 I CB 0.092 38.080 38.000 -0.020 0.000 1.399 304 I HN 0.211 nan 8.210 nan 0.000 0.535 305 E N 7.158 127.333 120.200 -0.043 0.000 2.250 305 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 305 E C -0.508 176.043 176.600 -0.081 0.000 1.018 305 E CA -0.783 55.584 56.400 -0.056 0.000 0.873 305 E CB 1.758 31.424 29.700 -0.056 0.000 1.134 305 E HN 0.543 nan 8.360 nan 0.000 0.403 306 R N -0.750 119.687 120.500 -0.105 0.000 2.514 306 R HA 0.515 4.855 4.340 -0.000 0.000 0.296 306 R C -1.133 175.031 176.300 -0.228 0.000 1.012 306 R CA -0.763 55.239 56.100 -0.164 0.000 0.897 306 R CB 0.785 30.993 30.300 -0.154 0.000 1.184 306 R HN 0.076 nan 8.270 nan 0.000 0.440 307 V N 2.881 122.623 119.914 -0.287 0.000 2.328 307 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 307 V C 0.365 176.160 176.094 -0.499 0.000 1.021 307 V CA -0.274 61.815 62.300 -0.351 0.000 0.838 307 V CB 0.817 32.470 31.823 -0.282 0.000 0.999 307 V HN 1.054 nan 8.190 nan 0.000 0.447 308 T N 1.605 115.808 114.554 -0.586 0.000 2.669 308 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 308 T C 0.362 174.603 174.700 -0.765 0.000 1.019 308 T CA -0.236 61.476 62.100 -0.647 0.000 1.039 308 T CB 1.499 70.008 68.868 -0.598 0.000 1.374 308 T HN 0.782 nan 8.240 nan 0.000 0.523 309 G N -0.744 107.691 108.800 -0.609 0.000 2.527 309 G HA2 0.441 4.401 3.960 -0.000 0.000 0.248 309 G HA3 0.441 4.401 3.960 -0.000 0.000 0.248 309 G C -0.597 173.847 174.900 -0.759 0.000 1.231 309 G CA -1.024 43.491 45.100 -0.974 0.000 0.838 309 G HN 0.664 nan 8.290 nan 0.000 0.570 310 W N -0.725 120.179 121.300 -0.659 0.000 2.126 310 W HA 0.201 4.861 4.660 -0.000 0.000 0.346 310 W C 0.343 176.911 176.519 0.082 0.000 1.279 310 W CA -0.801 56.440 57.345 -0.173 0.000 1.259 310 W CB 0.639 30.037 29.460 -0.103 0.000 1.133 310 W HN 0.309 nan 8.180 nan 0.000 0.592 311 D N 1.786 122.381 120.400 0.325 0.000 2.662 311 D HA 0.045 4.685 4.640 -0.000 0.000 0.228 311 D C -0.226 176.210 176.300 0.227 0.000 1.093 311 D CA 0.739 54.877 54.000 0.231 0.000 1.075 311 D CB 0.044 40.938 40.800 0.156 0.000 1.122 311 D HN 0.151 nan 8.370 nan 0.000 0.475 312 T N 0.271 115.003 114.554 0.296 0.000 2.894 312 T HA 0.394 4.744 4.350 -0.000 0.000 0.309 312 T C -2.686 172.097 174.700 0.139 0.000 1.208 312 T CA -1.649 60.578 62.100 0.211 0.000 1.016 312 T CB 1.750 70.765 68.868 0.245 0.000 1.192 312 T HN -0.151 nan 8.240 nan 0.000 0.491 313 P HA 0.174 nan 4.420 nan 0.000 0.268 313 P C -1.191 176.056 177.300 -0.089 0.000 1.205 313 P CA -0.167 62.947 63.100 0.022 0.000 0.771 313 P CB 0.109 31.825 31.700 0.027 0.000 0.858 314 Y N 5.073 125.228 120.300 -0.242 0.000 2.713 314 Y HA 0.069 4.619 4.550 -0.000 0.000 0.341 314 Y C -1.635 174.124 175.900 -0.236 0.000 1.167 314 Y CA -1.171 56.666 58.100 -0.437 0.000 1.503 314 Y CB 0.091 38.353 38.460 -0.331 0.000 1.199 314 Y HN 0.355 nan 8.280 nan 0.000 0.525 315 P HA 0.101 nan 4.420 nan 0.000 0.278 315 P C -0.552 176.823 177.300 0.126 0.000 1.266 315 P CA 0.022 63.127 63.100 0.009 0.000 0.807 315 P CB 1.703 33.382 31.700 -0.035 0.000 1.094 316 H N 0.815 119.917 119.070 0.054 0.000 2.297 316 H HA 0.206 4.762 4.556 -0.000 0.000 0.317 316 H C 1.944 177.366 175.328 0.155 0.000 1.062 316 H CA 1.883 57.991 56.048 0.100 0.000 1.431 316 H CB -0.617 29.182 29.762 0.062 0.000 1.452 316 H HN 0.345 nan 8.280 nan 0.000 0.565 317 A N 0.268 123.139 122.820 0.084 0.000 1.930 317 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 317 A C 1.877 179.494 177.584 0.055 0.000 1.175 317 A CA 1.573 53.637 52.037 0.045 0.000 0.627 317 A CB -0.377 18.696 19.000 0.122 0.000 0.815 317 A HN 0.573 nan 8.150 nan 0.000 0.443 318 Q N -0.302 119.522 119.800 0.039 0.000 2.329 318 Q HA 0.115 4.455 4.340 -0.000 0.000 0.208 318 Q C 1.278 177.261 176.000 -0.028 0.000 0.934 318 Q CA 0.636 56.465 55.803 0.044 0.000 0.951 318 Q CB -0.040 28.735 28.738 0.062 0.000 1.017 318 Q HN 0.750 nan 8.270 nan 0.000 0.490 319 E N 0.131 120.204 120.200 -0.211 0.000 2.113 319 E HA -0.244 4.106 4.350 -0.000 0.000 0.210 319 E C 0.471 176.785 176.600 -0.476 0.000 1.040 319 E CA 2.123 58.191 56.400 -0.552 0.000 0.847 319 E CB -0.236 28.664 29.700 -1.334 0.000 0.755 319 E HN 0.626 nan 8.360 nan 0.000 0.459 320 W N -0.769 120.504 121.300 -0.045 0.000 3.003 320 W HA 0.362 5.022 4.660 -0.000 0.000 0.257 320 W C 2.124 178.737 176.519 0.155 0.000 1.308 320 W CA 0.125 57.470 57.345 -0.001 0.000 1.529 320 W CB 0.044 29.357 29.460 -0.245 0.000 1.115 320 W HN 0.176 nan 8.180 nan 0.000 0.659 321 A N -0.710 122.296 122.820 0.311 0.000 2.021 321 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 321 A C 1.510 179.347 177.584 0.421 0.000 1.163 321 A CA 0.895 53.120 52.037 0.313 0.000 0.676 321 A CB -0.731 18.398 19.000 0.216 0.000 0.818 321 A HN 0.430 nan 8.150 nan 0.000 0.453 322 Y N -0.879 119.539 120.300 0.198 0.000 2.163 322 Y HA 0.205 4.755 4.550 -0.000 0.000 0.288 322 Y C 0.659 176.555 175.900 -0.007 0.000 1.112 322 Y CA 0.271 58.455 58.100 0.139 0.000 1.104 322 Y CB -0.349 37.969 38.460 -0.235 0.000 1.016 322 Y HN 0.193 nan 8.280 nan 0.000 0.497 323 F N 5.023 125.027 119.950 0.091 0.000 2.612 323 F HA 0.114 4.641 4.527 -0.000 0.000 0.389 323 F C -2.029 173.765 175.800 -0.011 0.000 1.055 323 F CA -2.307 55.754 58.000 0.102 0.000 1.232 323 F CB 0.309 39.472 39.000 0.272 0.000 1.044 323 F HN 0.046 nan 8.300 nan 0.000 0.560 324 P HA 0.138 nan 4.420 nan 0.000 0.266 324 P C -0.013 177.128 177.300 -0.265 0.000 1.419 324 P CA 0.076 62.885 63.100 -0.484 0.000 1.112 324 P CB 0.141 31.475 31.700 -0.609 0.000 1.438 325 G N 4.303 113.160 108.800 0.095 0.000 2.543 325 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 325 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 325 G C -1.677 173.221 174.900 -0.004 0.000 1.310 325 G CA -1.568 43.645 45.100 0.189 0.000 1.025 325 G HN 0.113 nan 8.290 nan 0.000 0.502 326 P HA -0.100 nan 4.420 nan 0.000 0.219 326 P C 2.103 179.380 177.300 -0.038 0.000 1.146 326 P CA 1.887 64.922 63.100 -0.109 0.000 0.808 326 P CB 0.133 31.684 31.700 -0.247 0.000 0.779 327 S N -0.461 115.234 115.700 -0.008 0.000 2.357 327 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 327 S C 2.140 176.748 174.600 0.012 0.000 1.031 327 S CA 0.739 58.955 58.200 0.026 0.000 0.982 327 S CB -0.916 62.319 63.200 0.060 0.000 0.853 327 S HN 0.020 nan 8.310 nan 0.000 0.458 328 R N 0.650 121.152 120.500 0.003 0.000 2.115 328 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 328 R C 2.018 178.275 176.300 -0.072 0.000 1.100 328 R CA 0.938 57.023 56.100 -0.025 0.000 0.980 328 R CB -0.326 29.946 30.300 -0.047 0.000 0.875 328 R HN 0.366 nan 8.270 nan 0.000 0.445 329 V N -0.419 119.444 119.914 -0.085 0.000 2.379 329 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 329 V C 2.290 178.347 176.094 -0.061 0.000 1.044 329 V CA 1.896 64.138 62.300 -0.097 0.000 1.036 329 V CB -0.677 31.083 31.823 -0.105 0.000 0.664 329 V HN 0.585 nan 8.190 nan 0.000 0.453 330 G N 0.065 108.842 108.800 -0.038 0.000 2.446 330 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 330 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 330 G C 1.773 176.662 174.900 -0.018 0.000 1.168 330 G CA 1.149 46.236 45.100 -0.021 0.000 0.771 330 G HN 0.598 nan 8.290 nan 0.000 0.551 331 A N 1.068 123.880 122.820 -0.014 0.000 1.933 331 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 331 A C 2.792 180.365 177.584 -0.018 0.000 1.175 331 A CA 2.267 54.299 52.037 -0.008 0.000 0.628 331 A CB -0.693 18.309 19.000 0.004 0.000 0.814 331 A HN 0.824 nan 8.150 nan 0.000 0.444 332 A N -0.335 122.464 122.820 -0.034 0.000 1.930 332 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 332 A C 2.091 179.652 177.584 -0.037 0.000 1.175 332 A CA 1.329 53.340 52.037 -0.043 0.000 0.627 332 A CB -0.529 18.429 19.000 -0.070 0.000 0.815 332 A HN 0.475 nan 8.150 nan 0.000 0.443 333 L N -0.922 120.280 121.223 -0.035 0.000 2.201 333 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 333 L C 2.460 179.318 176.870 -0.021 0.000 1.105 333 L CA 1.431 56.253 54.840 -0.029 0.000 0.775 333 L CB -0.321 41.723 42.059 -0.026 0.000 0.913 333 L HN 0.368 nan 8.230 nan 0.000 0.440 334 K N -0.079 120.311 120.400 -0.017 0.000 2.098 334 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 334 K C 2.111 178.703 176.600 -0.012 0.000 1.051 334 K CA 0.602 56.882 56.287 -0.012 0.000 0.957 334 K CB 0.001 32.497 32.500 -0.007 0.000 0.738 334 K HN 0.101 nan 8.250 nan 0.000 0.447 335 K N 1.485 121.877 120.400 -0.014 0.000 2.063 335 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 335 K C 2.037 178.628 176.600 -0.016 0.000 1.048 335 K CA 1.728 58.007 56.287 -0.013 0.000 0.928 335 K CB -0.061 32.431 32.500 -0.014 0.000 0.713 335 K HN 0.097 nan 8.250 nan 0.000 0.442 336 V N -2.054 117.848 119.914 -0.020 0.000 2.427 336 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 336 V C 2.174 178.257 176.094 -0.018 0.000 1.051 336 V CA 1.445 63.732 62.300 -0.021 0.000 1.048 336 V CB -0.566 31.242 31.823 -0.025 0.000 0.666 336 V HN 0.132 nan 8.190 nan 0.000 0.456 337 M N 0.037 119.627 119.600 -0.016 0.000 2.691 337 M HA 0.281 4.761 4.480 -0.000 0.000 0.227 337 M C 0.596 176.889 176.300 -0.012 0.000 1.120 337 M CA -0.068 55.223 55.300 -0.014 0.000 1.034 337 M CB -1.801 30.792 32.600 -0.013 0.000 1.675 337 M HN 0.655 nan 8.290 nan 0.000 0.514 338 E N -0.586 119.607 120.200 -0.012 0.000 2.266 338 E HA 0.472 4.822 4.350 -0.000 0.000 0.277 338 E C -0.304 176.290 176.600 -0.011 0.000 1.018 338 E CA -0.457 55.937 56.400 -0.010 0.000 0.840 338 E CB 1.825 31.520 29.700 -0.009 0.000 1.082 338 E HN 0.195 nan 8.360 nan 0.000 0.395 339 V N 0.000 119.908 119.914 -0.009 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 339 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556