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 1f29_1_C DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 P HA 0.487 nan 4.420 nan 0.000 0.267 2 P C 0.969 178.312 177.300 0.072 0.000 1.200 2 P CA 0.631 63.751 63.100 0.033 0.000 0.772 2 P CB 0.914 32.590 31.700 -0.040 0.000 0.855 3 A N 1.440 124.259 122.820 -0.002 0.000 1.930 3 A HA 0.290 4.609 4.320 -0.002 0.000 0.217 3 A C 0.987 178.535 177.584 -0.059 0.000 1.175 3 A CA 1.633 53.670 52.037 -0.001 0.000 0.627 3 A CB -0.553 18.421 19.000 -0.043 0.000 0.815 3 A HN 0.721 nan 8.150 nan 0.000 0.443 4 A N -1.474 121.209 122.820 -0.229 0.000 2.488 4 A HA 0.599 4.918 4.320 -0.002 0.000 0.298 4 A C -1.244 175.997 177.584 -0.572 0.000 1.044 4 A CA -0.350 51.413 52.037 -0.458 0.000 0.693 4 A CB 1.477 20.302 19.000 -0.293 0.000 1.272 4 A HN 0.534 nan 8.150 nan 0.000 0.402 5 V N 1.965 121.378 119.914 -0.834 0.000 2.686 5 V HA 0.589 4.708 4.120 -0.002 0.000 0.306 5 V C -1.455 174.345 176.094 -0.490 0.000 1.065 5 V CA -0.480 61.420 62.300 -0.668 0.000 0.894 5 V CB 2.102 33.524 31.823 -0.669 0.000 1.004 5 V HN 0.916 nan 8.190 nan 0.000 0.424 6 D N 2.668 122.811 120.400 -0.428 0.000 2.402 6 D HA 0.306 4.945 4.640 -0.002 0.000 0.252 6 D C 0.164 176.325 176.300 -0.233 0.000 1.294 6 D CA -0.456 53.411 54.000 -0.222 0.000 0.948 6 D CB 1.168 41.883 40.800 -0.142 0.000 1.202 6 D HN 0.497 nan 8.370 nan 0.000 0.561 7 W N 2.485 123.800 121.300 0.024 0.000 2.525 7 W HA 0.003 4.662 4.660 -0.002 0.000 0.259 7 W C 2.114 178.637 176.519 0.005 0.000 1.253 7 W CA 0.055 57.422 57.345 0.037 0.000 1.262 7 W CB 0.202 29.712 29.460 0.083 0.000 1.122 7 W HN 0.298 nan 8.180 nan 0.000 0.607 8 R N 0.049 120.642 120.500 0.155 0.000 2.115 8 R HA -0.081 4.257 4.340 -0.002 0.000 0.230 8 R C 2.317 178.625 176.300 0.014 0.000 1.111 8 R CA 1.296 57.434 56.100 0.064 0.000 0.976 8 R CB -0.722 29.564 30.300 -0.022 0.000 0.870 8 R HN 0.119 nan 8.270 nan 0.000 0.445 9 A N 1.194 124.003 122.820 -0.018 0.000 2.121 9 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 9 A C 1.500 179.078 177.584 -0.011 0.000 1.154 9 A CA 0.958 52.971 52.037 -0.040 0.000 0.679 9 A CB -0.034 18.913 19.000 -0.087 0.000 0.795 9 A HN 0.106 nan 8.150 nan 0.000 0.458 10 R N -0.991 119.532 120.500 0.038 0.000 2.334 10 R HA 0.200 4.539 4.340 -0.002 0.000 0.216 10 R C 1.064 177.429 176.300 0.108 0.000 0.905 10 R CA 0.544 56.716 56.100 0.119 0.000 1.064 10 R CB -0.886 29.566 30.300 0.253 0.000 1.046 10 R HN 0.769 nan 8.270 nan 0.000 0.508 11 G N 1.120 109.914 108.800 -0.010 0.000 2.221 11 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.265 11 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.265 11 G C 0.698 175.231 174.900 -0.612 0.000 1.041 11 G CA 0.410 45.402 45.100 -0.180 0.000 0.807 11 G HN 0.493 nan 8.290 nan 0.000 0.502 12 A N -1.311 121.293 122.820 -0.361 0.000 2.308 12 A HA 0.662 4.981 4.320 -0.002 0.000 0.217 12 A C 0.897 178.376 177.584 -0.174 0.000 1.216 12 A CA 1.081 52.845 52.037 -0.455 0.000 0.864 12 A CB 0.652 19.728 19.000 0.128 0.000 0.902 12 A HN 1.052 nan 8.150 nan 0.000 0.499 13 V N 1.445 121.317 119.914 -0.069 0.000 2.495 13 V HA 0.408 4.526 4.120 -0.002 0.000 0.298 13 V C 0.627 176.739 176.094 0.031 0.000 1.031 13 V CA -0.307 62.017 62.300 0.040 0.000 0.871 13 V CB 1.358 33.276 31.823 0.158 0.000 0.988 13 V HN 0.475 nan 8.190 nan 0.000 0.432 14 T N 2.043 116.626 114.554 0.049 0.000 2.754 14 T HA 0.680 5.029 4.350 -0.002 0.000 0.286 14 T C 0.474 175.224 174.700 0.083 0.000 0.997 14 T CA 0.030 62.162 62.100 0.053 0.000 0.982 14 T CB 1.083 69.982 68.868 0.051 0.000 1.027 14 T HN 1.141 nan 8.240 nan 0.000 0.529 15 A N 0.784 123.650 122.820 0.076 0.000 2.448 15 A HA 0.484 4.803 4.320 -0.002 0.000 0.239 15 A C 0.496 178.123 177.584 0.073 0.000 1.080 15 A CA -0.706 51.384 52.037 0.089 0.000 0.779 15 A CB -0.259 18.785 19.000 0.074 0.000 1.026 15 A HN 0.849 nan 8.150 nan 0.000 0.499 16 V N 2.454 122.411 119.914 0.071 0.000 2.585 16 V HA 0.100 4.219 4.120 -0.002 0.000 0.296 16 V C 0.684 176.784 176.094 0.009 0.000 1.035 16 V CA 0.415 62.718 62.300 0.005 0.000 1.084 16 V CB 0.345 32.166 31.823 -0.003 0.000 0.953 16 V HN 0.932 nan 8.190 nan 0.000 0.483 17 K N 2.746 123.133 120.400 -0.022 0.000 2.393 17 K HA 0.571 4.889 4.320 -0.002 0.000 0.241 17 K C -0.953 175.561 176.600 -0.144 0.000 1.055 17 K CA -0.896 55.379 56.287 -0.019 0.000 0.951 17 K CB 0.906 33.480 32.500 0.124 0.000 1.285 17 K HN 0.633 nan 8.250 nan 0.000 0.500 18 D N 0.946 121.239 120.400 -0.179 0.000 2.620 18 D HA 0.037 4.676 4.640 -0.002 0.000 0.252 18 D C 0.145 176.212 176.300 -0.389 0.000 1.207 18 D CA -0.371 53.501 54.000 -0.214 0.000 0.884 18 D CB 1.341 42.119 40.800 -0.037 0.000 1.262 18 D HN 0.549 nan 8.370 nan 0.000 0.552 19 Q N 3.025 122.478 119.800 -0.578 0.000 2.432 19 Q HA 0.229 4.568 4.340 -0.002 0.000 0.205 19 Q C 1.140 177.186 176.000 0.077 0.000 0.945 19 Q CA 0.387 55.912 55.803 -0.464 0.000 0.924 19 Q CB 0.162 28.545 28.738 -0.592 0.000 1.016 19 Q HN 0.546 nan 8.270 nan 0.000 0.503 20 G N 1.829 110.637 108.800 0.015 0.000 2.552 20 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.265 20 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.265 20 G C 0.086 174.979 174.900 -0.012 0.000 1.234 20 G CA 0.324 45.451 45.100 0.044 0.000 0.944 20 G HN 0.452 nan 8.290 nan 0.000 0.568 21 Q N -0.668 119.134 119.800 0.002 0.000 2.373 21 Q HA 0.273 4.612 4.340 -0.002 0.000 0.206 21 Q C 0.966 176.968 176.000 0.004 0.000 0.942 21 Q CA 0.278 56.065 55.803 -0.027 0.000 0.953 21 Q CB 0.220 28.941 28.738 -0.028 0.000 1.022 21 Q HN 0.578 nan 8.270 nan 0.000 0.502 22 c N -0.016 118.619 118.600 0.058 0.000 2.330 22 c HA 0.576 5.145 4.570 -0.002 0.000 0.344 22 c C 1.408 175.566 174.090 0.114 0.000 1.273 22 c CA -0.621 55.765 56.329 0.094 0.000 1.879 22 c CB 0.339 42.938 42.510 0.148 0.000 2.376 22 c HN 0.567 nan 8.230 nan 0.000 0.534 23 G N 4.146 113.018 108.800 0.119 0.000 3.401 23 G HA2 0.211 4.170 3.960 -0.002 0.000 0.251 23 G HA3 0.211 4.170 3.960 -0.002 0.000 0.251 23 G C 0.817 175.879 174.900 0.270 0.000 0.960 23 G CA 0.362 45.556 45.100 0.157 0.000 1.900 23 G HN 1.103 nan 8.290 nan 0.000 0.645 24 S N -1.081 114.745 115.700 0.211 0.000 2.583 24 S HA -0.032 4.437 4.470 -0.002 0.000 0.239 24 S C 2.135 176.693 174.600 -0.069 0.000 0.966 24 S CA 0.124 58.342 58.200 0.030 0.000 0.973 24 S CB -0.907 62.351 63.200 0.097 0.000 0.794 24 S HN 0.713 nan 8.310 nan 0.000 0.463 25 C N 0.899 120.275 119.300 0.127 0.000 2.403 25 C HA -0.086 4.372 4.460 -0.002 0.000 0.277 25 C C 2.664 177.642 174.990 -0.020 0.000 1.248 25 C CA 0.535 59.616 59.018 0.104 0.000 1.762 25 C CB -2.055 25.840 27.740 0.258 0.000 2.014 25 C HN 0.899 nan 8.230 nan 0.000 0.486 26 W N 2.397 123.686 121.300 -0.018 0.000 2.374 26 W HA 0.064 4.723 4.660 -0.002 0.000 0.288 26 W C 2.171 178.600 176.519 -0.150 0.000 1.218 26 W CA 1.284 58.557 57.345 -0.119 0.000 1.245 26 W CB -1.466 27.912 29.460 -0.137 0.000 1.126 26 W HN 0.473 nan 8.180 nan 0.000 0.545 27 A N 0.637 122.788 122.820 -1.115 0.000 1.929 27 A HA -0.020 4.298 4.320 -0.002 0.000 0.216 27 A C 1.836 179.032 177.584 -0.648 0.000 1.176 27 A CA 1.141 52.518 52.037 -1.100 0.000 0.628 27 A CB -1.284 16.837 19.000 -1.465 0.000 0.816 27 A HN 0.187 nan 8.150 nan 0.000 0.444 28 F N -0.104 119.568 119.950 -0.464 0.000 2.259 28 F HA -0.075 4.451 4.527 -0.003 0.000 0.298 28 F C 2.902 178.555 175.800 -0.245 0.000 1.088 28 F CA 1.361 59.167 58.000 -0.324 0.000 1.358 28 F CB -0.323 38.497 39.000 -0.301 0.000 1.040 28 F HN 0.266 nan 8.300 nan 0.000 0.505 29 S N -0.034 115.617 115.700 -0.081 0.000 2.355 29 S HA -0.143 4.326 4.470 -0.002 0.000 0.222 29 S C 2.337 176.899 174.600 -0.062 0.000 1.031 29 S CA 1.159 59.305 58.200 -0.089 0.000 0.993 29 S CB -0.543 62.581 63.200 -0.126 0.000 0.859 29 S HN 0.272 nan 8.310 nan 0.000 0.453 30 A N 2.022 124.749 122.820 -0.155 0.000 1.858 30 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 30 A C 2.128 179.726 177.584 0.023 0.000 1.190 30 A CA 1.517 53.452 52.037 -0.170 0.000 0.617 30 A CB -0.767 17.953 19.000 -0.467 0.000 0.827 30 A HN 0.560 nan 8.150 nan 0.000 0.443 31 I N 0.116 120.613 120.570 -0.122 0.000 2.226 31 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 31 I C 2.678 178.775 176.117 -0.033 0.000 1.100 31 I CA 1.487 62.723 61.300 -0.107 0.000 1.374 31 I CB -1.983 35.858 38.000 -0.265 0.000 1.057 31 I HN 0.364 nan 8.210 nan 0.000 0.413 32 G N 1.216 109.999 108.800 -0.029 0.000 2.422 32 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 32 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 32 G C 1.514 176.452 174.900 0.064 0.000 1.146 32 G CA 0.835 45.946 45.100 0.019 0.000 0.769 32 G HN 0.460 nan 8.290 nan 0.000 0.547 33 N N 0.541 119.300 118.700 0.098 0.000 2.142 33 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 33 N C 2.245 177.828 175.510 0.122 0.000 1.023 33 N CA 1.596 54.724 53.050 0.130 0.000 0.852 33 N CB -0.165 38.453 38.487 0.218 0.000 0.998 33 N HN 0.188 nan 8.380 nan 0.000 0.424 34 V N 1.607 121.605 119.914 0.139 0.000 2.407 34 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 34 V C 2.194 178.370 176.094 0.136 0.000 1.055 34 V CA 1.590 63.959 62.300 0.115 0.000 1.049 34 V CB -0.578 31.296 31.823 0.084 0.000 0.662 34 V HN 0.332 nan 8.190 nan 0.000 0.455 35 E N -0.643 119.622 120.200 0.109 0.000 2.077 35 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 35 E C 2.283 179.013 176.600 0.217 0.000 0.989 35 E CA 1.863 58.352 56.400 0.149 0.000 0.800 35 E CB -0.281 29.472 29.700 0.089 0.000 0.746 35 E HN 0.631 nan 8.360 nan 0.000 0.452 36 C N 0.895 120.284 119.300 0.148 0.000 2.453 36 C HA -0.070 4.389 4.460 -0.002 0.000 0.277 36 C C 2.580 177.657 174.990 0.146 0.000 1.262 36 C CA 0.229 59.321 59.018 0.123 0.000 1.718 36 C CB -0.625 27.131 27.740 0.027 0.000 2.031 36 C HN 0.436 nan 8.230 nan 0.000 0.480 37 Q N -0.418 119.457 119.800 0.125 0.000 2.124 37 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 37 Q C 2.020 178.143 176.000 0.204 0.000 0.977 37 Q CA 1.327 57.196 55.803 0.111 0.000 0.850 37 Q CB -0.564 28.235 28.738 0.102 0.000 0.901 37 Q HN 0.890 nan 8.270 nan 0.000 0.429 38 W N 0.155 121.501 121.300 0.076 0.000 2.379 38 W HA -0.234 4.425 4.660 -0.002 0.000 0.307 38 W C 1.883 178.526 176.519 0.206 0.000 1.200 38 W CA 0.989 58.391 57.345 0.096 0.000 1.297 38 W CB -0.452 29.031 29.460 0.037 0.000 1.140 38 W HN 0.149 nan 8.180 nan 0.000 0.507 39 F N 1.534 121.563 119.950 0.133 0.000 2.134 39 F HA -0.211 4.314 4.527 -0.002 0.000 0.299 39 F C 2.185 177.957 175.800 -0.047 0.000 1.097 39 F CA 2.038 60.054 58.000 0.028 0.000 1.264 39 F CB -0.781 38.270 39.000 0.085 0.000 1.001 39 F HN -0.275 nan 8.300 nan 0.000 0.479 40 L N 0.064 121.291 121.223 0.007 0.000 2.362 40 L HA -0.093 4.245 4.340 -0.002 0.000 0.219 40 L C 2.379 179.126 176.870 -0.205 0.000 1.134 40 L CA 0.739 55.500 54.840 -0.133 0.000 0.807 40 L CB -0.939 41.056 42.059 -0.107 0.000 0.927 40 L HN 0.281 nan 8.230 nan 0.000 0.447 41 A N -0.283 122.427 122.820 -0.184 0.000 2.238 41 A HA 0.342 4.661 4.320 -0.002 0.000 0.208 41 A C 1.540 178.860 177.584 -0.440 0.000 1.177 41 A CA 0.682 52.599 52.037 -0.201 0.000 0.804 41 A CB -0.250 18.715 19.000 -0.059 0.000 0.823 41 A HN 0.478 nan 8.150 nan 0.000 0.482 42 G N -0.582 107.887 108.800 -0.551 0.000 2.167 42 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.194 42 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.194 42 G C -0.272 174.105 174.900 -0.872 0.000 1.027 42 G CA 0.005 44.703 45.100 -0.670 0.000 0.717 42 G HN 0.689 nan 8.290 nan 0.000 0.501 43 H N -0.326 118.384 119.070 -0.600 0.000 2.797 43 H HA 0.478 5.033 4.556 -0.002 0.000 0.372 43 H C -2.407 172.789 175.328 -0.219 0.000 1.168 43 H CA -1.528 54.214 56.048 -0.510 0.000 1.163 43 H CB 2.340 31.449 29.762 -1.088 0.000 1.778 43 H HN 0.165 nan 8.280 nan 0.000 0.551 44 P HA -0.026 nan 4.420 nan 0.000 0.271 44 P C 0.094 177.651 177.300 0.428 0.000 1.216 44 P CA -0.528 62.735 63.100 0.271 0.000 0.776 44 P CB 1.074 32.901 31.700 0.212 0.000 0.881 45 L N 3.553 125.079 121.223 0.505 0.000 2.615 45 L HA 0.091 4.430 4.340 -0.002 0.000 0.271 45 L C -0.124 176.907 176.870 0.269 0.000 1.183 45 L CA 1.544 56.600 54.840 0.359 0.000 0.933 45 L CB -0.700 41.414 42.059 0.092 0.000 1.199 45 L HN 0.381 nan 8.230 nan 0.000 0.487 46 T N 4.122 118.849 114.554 0.289 0.000 2.848 46 T HA 0.346 4.694 4.350 -0.002 0.000 0.285 46 T C -0.293 174.478 174.700 0.118 0.000 0.995 46 T CA -0.726 61.493 62.100 0.199 0.000 0.970 46 T CB 1.010 70.010 68.868 0.220 0.000 0.976 46 T HN 0.437 nan 8.240 nan 0.000 0.441 47 N N 2.514 121.262 118.700 0.080 0.000 2.475 47 N HA 0.387 5.125 4.740 -0.002 0.000 0.267 47 N C -0.521 174.996 175.510 0.011 0.000 1.169 47 N CA -0.012 53.063 53.050 0.042 0.000 0.947 47 N CB 0.214 38.727 38.487 0.044 0.000 1.061 47 N HN 0.481 nan 8.380 nan 0.000 0.466 48 L N 0.050 121.255 121.223 -0.030 0.000 2.331 48 L HA 0.480 4.818 4.340 -0.002 0.000 0.268 48 L C 0.684 177.491 176.870 -0.105 0.000 1.015 48 L CA -0.980 53.819 54.840 -0.069 0.000 0.807 48 L CB 1.258 43.252 42.059 -0.108 0.000 1.293 48 L HN 0.351 nan 8.230 nan 0.000 0.451 49 S N -0.341 115.292 115.700 -0.112 0.000 2.439 49 S HA 0.143 4.611 4.470 -0.002 0.000 0.282 49 S C 0.525 174.929 174.600 -0.325 0.000 1.170 49 S CA -0.476 57.620 58.200 -0.174 0.000 1.054 49 S CB 0.686 63.826 63.200 -0.100 0.000 0.956 49 S HN 0.596 nan 8.310 nan 0.000 0.490 50 E N 3.020 122.958 120.200 -0.436 0.000 2.112 50 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 50 E C 1.869 178.176 176.600 -0.488 0.000 0.979 50 E CA 0.622 56.639 56.400 -0.638 0.000 0.814 50 E CB -0.109 28.877 29.700 -1.188 0.000 0.762 50 E HN 0.678 nan 8.360 nan 0.000 0.460 51 Q N 0.410 120.001 119.800 -0.348 0.000 2.135 51 Q HA -0.168 4.170 4.340 -0.002 0.000 0.204 51 Q C 2.029 177.590 176.000 -0.730 0.000 0.981 51 Q CA 1.628 57.173 55.803 -0.430 0.000 0.856 51 Q CB -0.245 28.259 28.738 -0.389 0.000 0.902 51 Q HN 0.387 nan 8.270 nan 0.000 0.425 52 M N -0.946 118.126 119.600 -0.881 0.000 2.082 52 M HA -0.230 4.249 4.480 -0.002 0.000 0.258 52 M C 1.553 177.583 176.300 -0.450 0.000 1.069 52 M CA 1.651 56.539 55.300 -0.688 0.000 1.102 52 M CB -0.094 32.323 32.600 -0.305 0.000 1.336 52 M HN 0.359 nan 8.290 nan 0.000 0.404 53 L N -0.665 120.282 121.223 -0.460 0.000 2.044 53 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 53 L C 2.387 179.066 176.870 -0.317 0.000 1.075 53 L CA 0.732 55.291 54.840 -0.469 0.000 0.747 53 L CB -0.671 41.107 42.059 -0.468 0.000 0.903 53 L HN 0.176 nan 8.230 nan 0.000 0.435 54 V N -0.968 118.750 119.914 -0.326 0.000 2.392 54 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 54 V C 2.457 178.499 176.094 -0.087 0.000 1.059 54 V CA 2.088 64.316 62.300 -0.121 0.000 1.051 54 V CB -0.371 31.368 31.823 -0.140 0.000 0.658 54 V HN 0.358 nan 8.190 nan 0.000 0.455 55 S N -1.651 113.953 115.700 -0.161 0.000 2.421 55 S HA -0.080 4.389 4.470 -0.002 0.000 0.224 55 S C 1.798 176.359 174.600 -0.066 0.000 1.035 55 S CA 1.294 59.449 58.200 -0.075 0.000 0.953 55 S CB -0.063 63.137 63.200 -0.001 0.000 0.810 55 S HN 0.663 nan 8.310 nan 0.000 0.497 56 c N 0.953 119.456 118.600 -0.162 0.000 2.700 56 c HA 0.239 4.808 4.570 -0.002 0.000 0.297 56 c C 0.891 174.677 174.090 -0.506 0.000 1.293 56 c CA -0.923 55.321 56.329 -0.142 0.000 1.756 56 c CB -0.716 41.861 42.510 0.111 0.000 2.210 56 c HN 0.437 nan 8.230 nan 0.000 0.553 57 D N 1.892 121.707 120.400 -0.975 0.000 2.348 57 D HA 0.052 4.690 4.640 -0.002 0.000 0.259 57 D C 0.895 176.876 176.300 -0.532 0.000 1.296 57 D CA 0.370 53.567 54.000 -1.337 0.000 0.931 57 D CB 0.449 40.662 40.800 -0.978 0.000 1.067 57 D HN 0.181 nan 8.370 nan 0.000 0.503 58 K N 1.738 121.955 120.400 -0.304 0.000 2.444 58 K HA 0.010 4.328 4.320 -0.002 0.000 0.193 58 K C 1.541 178.082 176.600 -0.099 0.000 1.024 58 K CA 0.278 56.496 56.287 -0.115 0.000 1.077 58 K CB -0.193 32.310 32.500 0.004 0.000 0.833 58 K HN 0.478 nan 8.250 nan 0.000 0.517 59 T N -1.964 112.521 114.554 -0.115 0.000 3.129 59 T HA 0.084 4.433 4.350 -0.002 0.000 0.251 59 T C 0.339 174.906 174.700 -0.222 0.000 1.117 59 T CA 0.010 62.055 62.100 -0.091 0.000 1.034 59 T CB 0.294 69.164 68.868 0.003 0.000 0.968 59 T HN -0.110 nan 8.240 nan 0.000 0.526 60 D N 0.526 120.726 120.400 -0.334 0.000 2.533 60 D HA 0.443 5.082 4.640 -0.002 0.000 0.247 60 D C -0.404 175.655 176.300 -0.401 0.000 1.056 60 D CA -0.682 52.991 54.000 -0.546 0.000 1.054 60 D CB 2.220 42.375 40.800 -1.075 0.000 1.400 60 D HN 0.021 nan 8.370 nan 0.000 0.533 61 S N -0.091 115.345 115.700 -0.439 0.000 2.506 61 S HA 0.400 4.868 4.470 -0.002 0.000 0.245 61 S C 1.001 175.570 174.600 -0.051 0.000 1.088 61 S CA -0.072 58.003 58.200 -0.208 0.000 1.099 61 S CB 0.320 63.412 63.200 -0.181 0.000 0.805 61 S HN 0.745 nan 8.310 nan 0.000 0.461 62 G N 1.603 110.460 108.800 0.094 0.000 2.685 62 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.329 62 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.329 62 G C 1.060 176.163 174.900 0.338 0.000 1.271 62 G CA 0.683 45.950 45.100 0.278 0.000 1.003 62 G HN 0.565 nan 8.290 nan 0.000 0.549 63 c N 1.069 119.774 118.600 0.174 0.000 2.511 63 c HA 0.400 4.969 4.570 -0.002 0.000 0.277 63 c C 2.826 176.990 174.090 0.125 0.000 1.451 63 c CA 1.163 57.584 56.329 0.155 0.000 1.735 63 c CB -1.042 41.514 42.510 0.078 0.000 1.704 63 c HN 0.558 nan 8.230 nan 0.000 0.571 64 S N -0.144 115.609 115.700 0.088 0.000 2.556 64 S HA 0.442 4.911 4.470 -0.002 0.000 0.216 64 S C 0.864 175.465 174.600 0.001 0.000 0.970 64 S CA 0.794 59.011 58.200 0.027 0.000 0.912 64 S CB 0.071 63.261 63.200 -0.017 0.000 0.790 64 S HN 0.887 nan 8.310 nan 0.000 0.504 65 G N -0.406 108.428 108.800 0.057 0.000 2.479 65 G HA2 0.397 4.356 3.960 -0.002 0.000 0.686 65 G HA3 0.397 4.356 3.960 -0.002 0.000 0.686 65 G C -0.423 174.042 174.900 -0.725 0.000 1.295 65 G CA -0.577 44.465 45.100 -0.098 0.000 0.922 65 G HN 0.775 nan 8.290 nan 0.000 0.582 66 G N -1.605 106.564 108.800 -1.053 0.000 2.428 66 G HA2 0.688 4.646 3.960 -0.002 0.000 0.304 66 G HA3 0.688 4.646 3.960 -0.002 0.000 0.304 66 G C -1.626 172.862 174.900 -0.688 0.000 1.303 66 G CA -0.391 43.875 45.100 -1.390 0.000 0.825 66 G HN 1.296 nan 8.290 nan 0.000 0.484 67 L N 0.519 121.424 121.223 -0.529 0.000 2.365 67 L HA 0.384 4.723 4.340 -0.002 0.000 0.273 67 L C 1.173 177.943 176.870 -0.168 0.000 1.000 67 L CA -0.977 53.722 54.840 -0.235 0.000 0.819 67 L CB 2.139 44.073 42.059 -0.208 0.000 1.284 67 L HN 0.563 nan 8.230 nan 0.000 0.418 68 M N 1.156 120.669 119.600 -0.146 0.000 2.108 68 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 68 M C 1.725 177.658 176.300 -0.612 0.000 1.066 68 M CA 1.701 56.776 55.300 -0.376 0.000 1.107 68 M CB -0.548 31.853 32.600 -0.331 0.000 1.356 68 M HN 0.559 nan 8.290 nan 0.000 0.406 69 N N 0.252 118.781 118.700 -0.285 0.000 2.166 69 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 69 N C 1.405 176.771 175.510 -0.241 0.000 1.019 69 N CA 1.087 54.005 53.050 -0.222 0.000 0.856 69 N CB -0.589 37.881 38.487 -0.029 0.000 0.993 69 N HN 0.367 nan 8.380 nan 0.000 0.426 70 N N 0.895 119.485 118.700 -0.183 0.000 2.188 70 N HA -0.011 4.728 4.740 -0.002 0.000 0.184 70 N C 1.611 177.084 175.510 -0.062 0.000 1.018 70 N CA 1.098 54.078 53.050 -0.117 0.000 0.858 70 N CB -0.400 37.985 38.487 -0.171 0.000 0.989 70 N HN 0.232 nan 8.380 nan 0.000 0.426 71 A N 0.295 123.037 122.820 -0.131 0.000 1.877 71 A HA -0.092 4.226 4.320 -0.002 0.000 0.216 71 A C 1.841 179.449 177.584 0.041 0.000 1.186 71 A CA 1.046 53.066 52.037 -0.028 0.000 0.620 71 A CB -0.881 18.078 19.000 -0.068 0.000 0.822 71 A HN 0.164 nan 8.150 nan 0.000 0.443 72 F N 0.430 120.358 119.950 -0.036 0.000 2.095 72 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 72 F C 2.428 178.208 175.800 -0.035 0.000 1.104 72 F CA 1.450 59.399 58.000 -0.084 0.000 1.232 72 F CB -1.010 37.815 39.000 -0.291 0.000 0.987 72 F HN 0.347 nan 8.300 nan 0.000 0.475 73 E N -1.397 118.870 120.200 0.113 0.000 2.110 73 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 73 E C 2.057 178.734 176.600 0.130 0.000 0.988 73 E CA 1.317 57.789 56.400 0.120 0.000 0.804 73 E CB -0.528 29.227 29.700 0.093 0.000 0.745 73 E HN 0.572 nan 8.360 nan 0.000 0.458 74 W N 1.599 122.894 121.300 -0.009 0.000 2.355 74 W HA -0.153 4.506 4.660 -0.002 0.000 0.309 74 W C 1.797 178.310 176.519 -0.010 0.000 1.206 74 W CA 1.356 58.694 57.345 -0.012 0.000 1.284 74 W CB -0.195 29.252 29.460 -0.021 0.000 1.145 74 W HN -0.083 nan 8.180 nan 0.000 0.502 75 I N 0.056 120.736 120.570 0.182 0.000 2.151 75 I HA -0.381 3.788 4.170 -0.002 0.000 0.243 75 I C 2.150 178.139 176.117 -0.212 0.000 1.080 75 I CA 1.740 63.004 61.300 -0.060 0.000 1.339 75 I CB -1.127 36.944 38.000 0.119 0.000 1.039 75 I HN -0.114 nan 8.210 nan 0.000 0.409 76 V N 0.067 119.932 119.914 -0.083 0.000 2.270 76 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 76 V C 1.648 177.663 176.094 -0.132 0.000 1.043 76 V CA 1.580 63.833 62.300 -0.077 0.000 1.014 76 V CB -0.614 31.216 31.823 0.011 0.000 0.645 76 V HN 0.468 nan 8.190 nan 0.000 0.447 77 Q N 0.185 119.901 119.800 -0.140 0.000 2.292 77 Q HA 0.183 4.521 4.340 -0.002 0.000 0.235 77 Q C 1.216 177.068 176.000 -0.246 0.000 0.910 77 Q CA 0.455 56.171 55.803 -0.145 0.000 0.952 77 Q CB -0.051 28.642 28.738 -0.076 0.000 1.089 77 Q HN 0.646 nan 8.270 nan 0.000 0.431 78 G N -0.758 107.951 108.800 -0.151 0.000 3.443 78 G HA2 0.360 4.318 3.960 -0.002 0.000 0.252 78 G HA3 0.360 4.318 3.960 -0.002 0.000 0.252 78 G C 0.113 174.930 174.900 -0.138 0.000 1.015 78 G CA -0.070 44.964 45.100 -0.110 0.000 0.891 78 G HN 0.339 nan 8.290 nan 0.000 0.510 79 A N 0.396 123.105 122.820 -0.185 0.000 2.354 79 A HA 0.680 4.999 4.320 -0.002 0.000 0.269 79 A C -0.612 176.768 177.584 -0.339 0.000 1.109 79 A CA -0.180 51.718 52.037 -0.231 0.000 0.800 79 A CB 1.211 20.104 19.000 -0.179 0.000 1.045 79 A HN 0.436 nan 8.150 nan 0.000 0.489 80 V N 3.571 123.280 119.914 -0.341 0.000 2.482 80 V HA 0.247 4.365 4.120 -0.002 0.000 0.295 80 V C -0.783 175.154 176.094 -0.261 0.000 1.026 80 V CA -0.470 61.626 62.300 -0.340 0.000 0.856 80 V CB 0.535 32.206 31.823 -0.252 0.000 1.001 80 V HN 0.839 nan 8.190 nan 0.000 0.424 81 Y N 1.919 122.189 120.300 -0.049 0.000 2.357 81 Y HA 0.350 4.899 4.550 -0.003 0.000 0.340 81 Y C 1.574 177.444 175.900 -0.050 0.000 1.260 81 Y CA -0.433 57.655 58.100 -0.020 0.000 1.425 81 Y CB 0.675 39.168 38.460 0.054 0.000 1.326 81 Y HN 0.705 nan 8.280 nan 0.000 0.580 82 T N -2.272 112.383 114.554 0.169 0.000 2.899 82 T HA 0.055 4.403 4.350 -0.002 0.000 0.295 82 T C 0.852 175.612 174.700 0.099 0.000 1.033 82 T CA -0.610 61.541 62.100 0.084 0.000 1.084 82 T CB 1.401 70.317 68.868 0.081 0.000 0.979 82 T HN 0.860 nan 8.240 nan 0.000 0.532 83 E N 0.730 120.965 120.200 0.059 0.000 2.106 83 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 83 E C 1.432 178.089 176.600 0.095 0.000 0.984 83 E CA 1.599 58.035 56.400 0.059 0.000 0.806 83 E CB -0.157 29.561 29.700 0.030 0.000 0.750 83 E HN 0.919 nan 8.360 nan 0.000 0.458 84 D N -0.258 120.194 120.400 0.086 0.000 2.264 84 D HA -0.149 4.489 4.640 -0.002 0.000 0.208 84 D C 1.840 178.197 176.300 0.094 0.000 0.966 84 D CA 1.213 55.264 54.000 0.085 0.000 0.864 84 D CB -0.223 40.619 40.800 0.070 0.000 0.933 84 D HN 0.156 nan 8.370 nan 0.000 0.499 85 S N -1.872 113.896 115.700 0.114 0.000 2.503 85 S HA 0.014 4.482 4.470 -0.002 0.000 0.217 85 S C 0.541 175.261 174.600 0.199 0.000 0.999 85 S CA -0.494 57.780 58.200 0.124 0.000 0.914 85 S CB -0.474 62.789 63.200 0.106 0.000 0.782 85 S HN 0.473 nan 8.310 nan 0.000 0.520 86 Y N 2.081 122.397 120.300 0.026 0.000 2.497 86 Y HA 0.402 4.950 4.550 -0.002 0.000 0.333 86 Y C -3.050 172.843 175.900 -0.011 0.000 1.046 86 Y CA -2.696 55.366 58.100 -0.063 0.000 1.160 86 Y CB 1.029 39.302 38.460 -0.311 0.000 1.123 86 Y HN 0.180 nan 8.280 nan 0.000 0.638 87 P HA -0.093 nan 4.420 nan 0.000 0.268 87 P C -0.442 176.971 177.300 0.188 0.000 1.208 87 P CA 0.481 63.692 63.100 0.185 0.000 0.777 87 P CB 0.780 32.566 31.700 0.144 0.000 0.875 88 Y N 2.176 122.492 120.300 0.028 0.000 2.433 88 Y HA 0.046 4.594 4.550 -0.002 0.000 0.411 88 Y C 1.601 177.526 175.900 0.041 0.000 1.383 88 Y CA 0.777 58.880 58.100 0.005 0.000 1.896 88 Y CB 0.423 38.904 38.460 0.035 0.000 1.750 88 Y HN 0.558 nan 8.280 nan 0.000 0.627 89 E N -1.626 118.559 120.200 -0.025 0.000 4.169 89 E HA -0.138 4.210 4.350 -0.002 0.000 0.434 89 E C 0.747 177.336 176.600 -0.019 0.000 0.508 89 E CA 0.897 57.286 56.400 -0.019 0.000 1.494 89 E CB -1.769 27.917 29.700 -0.024 0.000 1.987 89 E HN 1.111 nan 8.360 nan 0.000 0.316 90 G N 0.747 109.534 108.800 -0.021 0.000 2.211 90 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.201 90 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.201 90 G C 0.185 175.075 174.900 -0.017 0.000 0.997 90 G CA 0.105 45.198 45.100 -0.012 0.000 0.652 90 G HN 0.180 nan 8.290 nan 0.000 0.500 91 I N 1.718 122.267 120.570 -0.034 0.000 2.436 91 I HA 0.530 4.698 4.170 -0.002 0.000 0.289 91 I C 0.066 176.149 176.117 -0.056 0.000 1.010 91 I CA -0.846 60.434 61.300 -0.033 0.000 1.098 91 I CB 2.104 40.087 38.000 -0.027 0.000 1.266 91 I HN 0.096 nan 8.210 nan 0.000 0.434 92 S N 8.010 123.684 115.700 -0.043 0.000 2.452 92 S HA 0.479 4.948 4.470 -0.002 0.000 0.284 92 S C -2.047 172.534 174.600 -0.032 0.000 1.171 92 S CA -1.253 56.912 58.200 -0.058 0.000 1.064 92 S CB 0.601 63.778 63.200 -0.038 0.000 0.967 92 S HN 0.389 nan 8.310 nan 0.000 0.484 93 P HA 0.337 nan 4.420 nan 0.000 0.274 93 P C -2.768 174.553 177.300 0.035 0.000 1.237 93 P CA -1.459 61.645 63.100 0.007 0.000 0.793 93 P CB -0.661 31.049 31.700 0.017 0.000 0.977 94 P HA -0.021 nan 4.420 nan 0.000 0.268 94 P C 0.009 177.374 177.300 0.108 0.000 1.208 94 P CA -0.145 62.990 63.100 0.057 0.000 0.777 94 P CB 0.176 31.902 31.700 0.043 0.000 0.875 95 c N 3.316 121.990 118.600 0.123 0.000 2.629 95 c HA 0.332 4.901 4.570 -0.002 0.000 0.410 95 c C 0.403 174.607 174.090 0.191 0.000 1.339 95 c CA 0.198 56.649 56.329 0.203 0.000 1.810 95 c CB -1.592 41.030 42.510 0.186 0.000 2.549 95 c HN 0.694 nan 8.230 nan 0.000 0.589 96 T N 2.329 117.025 114.554 0.236 0.000 2.758 96 T HA 0.400 4.748 4.350 -0.002 0.000 0.285 96 T C 0.672 175.498 174.700 0.210 0.000 0.981 96 T CA -0.112 62.062 62.100 0.124 0.000 0.965 96 T CB 1.231 70.089 68.868 -0.016 0.000 0.927 96 T HN 0.808 nan 8.240 nan 0.000 0.448 97 T N -0.523 114.107 114.554 0.127 0.000 3.188 97 T HA 0.353 4.702 4.350 -0.002 0.000 0.250 97 T C 0.689 175.403 174.700 0.024 0.000 1.077 97 T CA -0.033 62.164 62.100 0.161 0.000 0.967 97 T CB -0.524 68.430 68.868 0.143 0.000 1.006 97 T HN 0.909 nan 8.240 nan 0.000 0.552 98 S N -1.136 114.447 115.700 -0.196 0.000 2.638 98 S HA 0.637 5.106 4.470 -0.002 0.000 0.274 98 S C 0.584 174.742 174.600 -0.737 0.000 1.157 98 S CA -0.175 57.821 58.200 -0.340 0.000 0.826 98 S CB 1.208 64.295 63.200 -0.188 0.000 1.139 98 S HN 1.187 nan 8.310 nan 0.000 0.474 99 G N 0.960 109.417 108.800 -0.572 0.000 2.137 99 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.237 99 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.237 99 G C -0.231 174.256 174.900 -0.688 0.000 1.002 99 G CA 0.355 45.115 45.100 -0.565 0.000 0.702 99 G HN 1.040 nan 8.290 nan 0.000 0.515 100 H N -0.537 118.323 119.070 -0.350 0.000 2.731 100 H HA 0.712 5.266 4.556 -0.002 0.000 0.368 100 H C -0.305 174.866 175.328 -0.262 0.000 1.168 100 H CA -0.050 55.736 56.048 -0.435 0.000 1.181 100 H CB 1.731 30.881 29.762 -1.020 0.000 1.743 100 H HN 0.119 nan 8.280 nan 0.000 0.547 101 T N 1.544 116.110 114.554 0.020 0.000 2.823 101 T HA 0.254 4.603 4.350 -0.002 0.000 0.279 101 T C 0.225 175.042 174.700 0.196 0.000 0.998 101 T CA -0.693 61.455 62.100 0.081 0.000 0.994 101 T CB 1.530 70.437 68.868 0.065 0.000 0.960 101 T HN 0.190 nan 8.240 nan 0.000 0.448 102 V N 3.450 123.478 119.914 0.190 0.000 2.479 102 V HA 0.465 4.583 4.120 -0.002 0.000 0.281 102 V C 1.101 177.201 176.094 0.009 0.000 1.031 102 V CA -0.095 62.296 62.300 0.152 0.000 1.038 102 V CB 0.573 32.444 31.823 0.080 0.000 0.981 102 V HN 1.039 nan 8.190 nan 0.000 0.478 106 T N -1.018 113.117 114.554 -0.698 0.000 2.916 106 T HA 0.780 5.128 4.350 -0.002 0.000 0.305 106 T C -0.405 174.270 174.700 -0.042 0.000 1.119 106 T CA -0.004 61.960 62.100 -0.226 0.000 1.008 106 T CB 1.102 69.918 68.868 -0.086 0.000 1.129 106 T HN 1.948 nan 8.240 nan 0.000 0.480 107 I N -0.849 119.708 120.570 -0.021 0.000 2.934 107 I HA 0.742 4.910 4.170 -0.002 0.000 0.306 107 I C 0.698 176.830 176.117 0.024 0.000 1.110 107 I CA -1.119 60.198 61.300 0.028 0.000 1.019 107 I CB 2.528 40.536 38.000 0.014 0.000 1.227 107 I HN 0.804 nan 8.210 nan 0.000 0.434 108 T N -0.454 114.120 114.554 0.034 0.000 3.001 108 T HA 0.666 5.015 4.350 -0.002 0.000 0.251 108 T C 0.651 175.370 174.700 0.032 0.000 1.040 108 T CA 0.268 62.385 62.100 0.028 0.000 0.985 108 T CB 0.252 69.139 68.868 0.032 0.000 1.011 108 T HN 1.287 nan 8.240 nan 0.000 0.509 109 G N 0.726 109.549 108.800 0.039 0.000 2.356 109 G HA2 0.473 4.432 3.960 -0.002 0.000 0.281 109 G HA3 0.473 4.432 3.960 -0.002 0.000 0.281 109 G C -1.856 173.088 174.900 0.074 0.000 1.246 109 G CA -0.373 44.773 45.100 0.077 0.000 0.889 109 G HN 0.872 nan 8.290 nan 0.000 0.486 110 H N -1.747 117.271 119.070 -0.088 0.000 3.037 110 H HA 0.731 5.286 4.556 -0.002 0.000 0.355 110 H C -1.301 173.965 175.328 -0.104 0.000 1.263 110 H CA -0.409 55.527 56.048 -0.187 0.000 1.129 110 H CB 1.305 30.905 29.762 -0.270 0.000 1.861 110 H HN 1.432 nan 8.280 nan 0.000 0.546 111 V N -0.816 118.953 119.914 -0.242 0.000 2.769 111 V HA 0.610 4.728 4.120 -0.002 0.000 0.312 111 V C -0.348 175.622 176.094 -0.207 0.000 1.061 111 V CA -0.968 61.174 62.300 -0.262 0.000 0.931 111 V CB 2.098 33.822 31.823 -0.166 0.000 1.010 111 V HN 0.828 nan 8.190 nan 0.000 0.433 112 E N 3.772 123.861 120.200 -0.185 0.000 2.113 112 E HA 0.547 4.895 4.350 -0.002 0.000 0.273 112 E C -0.866 175.624 176.600 -0.183 0.000 0.924 112 E CA -0.578 55.748 56.400 -0.123 0.000 0.764 112 E CB 2.023 31.695 29.700 -0.047 0.000 1.104 112 E HN 0.627 nan 8.360 nan 0.000 0.406 113 L N 3.864 124.938 121.223 -0.248 0.000 2.453 113 L HA 0.322 4.661 4.340 -0.002 0.000 0.261 113 L C -1.911 174.880 176.870 -0.131 0.000 1.179 113 L CA -1.948 52.734 54.840 -0.263 0.000 0.813 113 L CB -0.235 41.609 42.059 -0.357 0.000 1.110 113 L HN 0.253 nan 8.230 nan 0.000 0.466 114 P HA 0.061 nan 4.420 nan 0.000 0.272 114 P C -1.061 176.226 177.300 -0.023 0.000 1.230 114 P CA -0.324 62.754 63.100 -0.035 0.000 0.788 114 P CB 0.334 32.030 31.700 -0.006 0.000 0.949 115 Q N 1.282 121.077 119.800 -0.009 0.000 3.181 115 Q HA 0.175 4.513 4.340 -0.002 0.000 0.293 115 Q C -0.495 175.519 176.000 0.025 0.000 1.406 115 Q CA 0.295 56.099 55.803 0.002 0.000 1.026 115 Q CB -0.153 28.585 28.738 0.001 0.000 1.630 115 Q HN 0.350 nan 8.270 nan 0.000 0.553 116 D N 0.484 120.908 120.400 0.040 0.000 2.764 116 D HA 0.052 4.691 4.640 -0.002 0.000 0.227 116 D C 0.066 176.433 176.300 0.111 0.000 1.347 116 D CA -0.168 53.872 54.000 0.066 0.000 0.953 116 D CB 1.286 42.117 40.800 0.052 0.000 1.476 116 D HN 0.198 nan 8.370 nan 0.000 0.585 117 E N 1.716 122.014 120.200 0.163 0.000 2.110 117 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 117 E C 1.814 178.558 176.600 0.240 0.000 0.988 117 E CA 1.283 57.873 56.400 0.317 0.000 0.804 117 E CB 0.230 30.162 29.700 0.387 0.000 0.745 117 E HN 0.532 nan 8.360 nan 0.000 0.458 118 A N 1.088 123.965 122.820 0.096 0.000 1.930 118 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 118 A C 2.020 179.644 177.584 0.068 0.000 1.175 118 A CA 1.258 53.307 52.037 0.020 0.000 0.627 118 A CB -0.306 18.694 19.000 0.001 0.000 0.815 118 A HN 0.166 nan 8.150 nan 0.000 0.443 119 Q N -0.661 119.198 119.800 0.099 0.000 2.172 119 Q HA 0.011 4.349 4.340 -0.002 0.000 0.200 119 Q C 1.931 178.042 176.000 0.185 0.000 0.964 119 Q CA 1.190 57.066 55.803 0.122 0.000 0.855 119 Q CB -0.210 28.581 28.738 0.089 0.000 0.918 119 Q HN 0.733 nan 8.270 nan 0.000 0.444 120 I N 0.468 121.153 120.570 0.193 0.000 2.353 120 I HA -0.219 3.949 4.170 -0.002 0.000 0.248 120 I C 2.369 178.715 176.117 0.383 0.000 1.119 120 I CA 0.779 62.216 61.300 0.229 0.000 1.417 120 I CB -0.311 37.769 38.000 0.133 0.000 1.078 120 I HN 0.141 nan 8.210 nan 0.000 0.421 121 A N 0.865 123.913 122.820 0.381 0.000 1.902 121 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 121 A C 2.552 180.285 177.584 0.248 0.000 1.181 121 A CA 1.812 53.987 52.037 0.231 0.000 0.623 121 A CB -0.806 17.948 19.000 -0.409 0.000 0.818 121 A HN 0.413 nan 8.150 nan 0.000 0.443 122 A N -1.739 121.198 122.820 0.195 0.000 1.902 122 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 122 A C 2.012 179.762 177.584 0.276 0.000 1.181 122 A CA 1.515 53.674 52.037 0.203 0.000 0.623 122 A CB -0.864 18.225 19.000 0.149 0.000 0.818 122 A HN 0.828 nan 8.150 nan 0.000 0.443 123 W N 0.199 121.588 121.300 0.149 0.000 2.381 123 W HA -0.087 4.572 4.660 -0.002 0.000 0.301 123 W C 1.929 178.567 176.519 0.197 0.000 1.205 123 W CA 1.614 59.043 57.345 0.139 0.000 1.285 123 W CB -0.151 29.368 29.460 0.099 0.000 1.133 123 W HN 0.307 nan 8.180 nan 0.000 0.521 124 L N 0.821 122.419 121.223 0.624 0.000 2.083 124 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 124 L C 2.400 179.639 176.870 0.615 0.000 1.083 124 L CA 1.959 57.163 54.840 0.607 0.000 0.752 124 L CB -0.810 41.656 42.059 0.679 0.000 0.899 124 L HN 0.037 nan 8.230 nan 0.000 0.433 125 A N -0.965 122.173 122.820 0.531 0.000 2.024 125 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 125 A C 2.062 179.862 177.584 0.359 0.000 1.164 125 A CA 2.061 54.350 52.037 0.420 0.000 0.643 125 A CB -0.530 18.673 19.000 0.338 0.000 0.806 125 A HN 0.375 nan 8.150 nan 0.000 0.451 126 V N -0.663 119.380 119.914 0.216 0.000 2.690 126 V HA -0.064 4.054 4.120 -0.002 0.000 0.240 126 V C 1.665 177.730 176.094 -0.048 0.000 1.078 126 V CA 1.624 63.976 62.300 0.086 0.000 1.102 126 V CB -0.646 31.144 31.823 -0.056 0.000 0.800 126 V HN 0.599 nan 8.190 nan 0.000 0.479 127 N N 0.018 118.473 118.700 -0.408 0.000 2.422 127 N HA 0.400 5.139 4.740 -0.002 0.000 0.181 127 N C 0.670 175.825 175.510 -0.592 0.000 1.080 127 N CA 0.728 53.340 53.050 -0.731 0.000 0.893 127 N CB 0.695 38.130 38.487 -1.752 0.000 0.973 127 N HN 0.550 nan 8.380 nan 0.000 0.456 128 G N 0.400 108.917 108.800 -0.470 0.000 2.498 128 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.651 128 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.651 128 G C -2.938 171.809 174.900 -0.255 0.000 1.284 128 G CA -1.312 43.265 45.100 -0.872 0.000 0.950 128 G HN -0.155 nan 8.290 nan 0.000 0.511 129 P HA 0.349 nan 4.420 nan 0.000 0.265 129 P C -0.062 177.331 177.300 0.156 0.000 1.187 129 P CA -0.105 63.028 63.100 0.055 0.000 0.766 129 P CB 0.829 32.551 31.700 0.037 0.000 0.820 130 V N 2.489 122.496 119.914 0.156 0.000 2.604 130 V HA 0.602 4.721 4.120 -0.002 0.000 0.305 130 V C 0.176 176.292 176.094 0.037 0.000 1.043 130 V CA -0.961 61.391 62.300 0.086 0.000 0.888 130 V CB 1.791 33.635 31.823 0.034 0.000 0.995 130 V HN 0.584 nan 8.190 nan 0.000 0.429 131 A N 4.382 127.232 122.820 0.050 0.000 2.362 131 A HA 0.751 5.070 4.320 -0.002 0.000 0.276 131 A C -0.266 177.305 177.584 -0.022 0.000 1.153 131 A CA -0.267 51.797 52.037 0.046 0.000 0.813 131 A CB 0.502 19.600 19.000 0.164 0.000 1.081 131 A HN 1.429 nan 8.150 nan 0.000 0.507 132 V N -0.576 119.293 119.914 -0.076 0.000 3.007 132 V HA 0.942 5.061 4.120 -0.002 0.000 0.311 132 V C 0.003 176.016 176.094 -0.136 0.000 1.120 132 V CA -0.533 61.700 62.300 -0.111 0.000 0.980 132 V CB 1.306 33.033 31.823 -0.160 0.000 1.033 132 V HN 1.556 nan 8.190 nan 0.000 0.429 133 A N 2.560 125.306 122.820 -0.125 0.000 2.312 133 A HA 1.005 5.324 4.320 -0.002 0.000 0.326 133 A C -0.161 177.339 177.584 -0.141 0.000 1.172 133 A CA -0.072 51.882 52.037 -0.139 0.000 0.821 133 A CB 1.463 20.403 19.000 -0.099 0.000 1.166 133 A HN 2.377 nan 8.150 nan 0.000 0.493 134 V N -1.117 118.687 119.914 -0.184 0.000 3.182 134 V HA 0.669 4.787 4.120 -0.002 0.000 0.308 134 V C -1.135 174.827 176.094 -0.220 0.000 1.240 134 V CA -0.930 61.258 62.300 -0.187 0.000 1.063 134 V CB 1.981 33.661 31.823 -0.240 0.000 1.076 134 V HN 0.757 nan 8.190 nan 0.000 0.446 135 D N 1.405 121.687 120.400 -0.197 0.000 2.396 135 D HA 0.710 5.349 4.640 -0.002 0.000 0.225 135 D C 0.084 176.151 176.300 -0.387 0.000 1.121 135 D CA 0.436 54.325 54.000 -0.184 0.000 0.853 135 D CB 1.174 41.933 40.800 -0.068 0.000 1.043 135 D HN 1.116 nan 8.370 nan 0.000 0.500 140 S N 0.751 116.608 115.700 0.262 0.000 2.528 140 S HA 0.178 4.646 4.470 -0.002 0.000 0.219 140 S C 0.718 175.654 174.600 0.559 0.000 0.985 140 S CA 0.184 58.602 58.200 0.363 0.000 0.914 140 S CB -0.473 62.942 63.200 0.359 0.000 0.776 140 S HN 0.626 nan 8.310 nan 0.000 0.526 141 W N 1.746 123.212 121.300 0.277 0.000 2.525 141 W HA 0.188 4.847 4.660 -0.002 0.000 0.259 141 W C 1.828 178.760 176.519 0.689 0.000 1.253 141 W CA -0.138 57.497 57.345 0.484 0.000 1.262 141 W CB -0.791 28.926 29.460 0.429 0.000 1.122 141 W HN 0.258 nan 8.180 nan 0.000 0.607 142 M N -0.252 119.732 119.600 0.641 0.000 2.213 142 M HA -0.100 4.379 4.480 -0.002 0.000 0.263 142 M C 1.809 178.361 176.300 0.420 0.000 1.062 142 M CA 2.072 57.651 55.300 0.465 0.000 1.105 142 M CB -2.144 30.575 32.600 0.198 0.000 1.385 142 M HN 0.123 nan 8.290 nan 0.000 0.417 143 T N -3.820 110.937 114.554 0.339 0.000 3.107 143 T HA 0.011 4.360 4.350 -0.002 0.000 0.249 143 T C 0.428 175.222 174.700 0.156 0.000 1.096 143 T CA -0.435 61.788 62.100 0.205 0.000 1.012 143 T CB -0.716 68.238 68.868 0.144 0.000 0.977 143 T HN 0.238 nan 8.240 nan 0.000 0.527 144 Y N 3.119 123.473 120.300 0.089 0.000 2.526 144 Y HA 0.293 4.842 4.550 -0.002 0.000 0.330 144 Y C 1.396 177.088 175.900 -0.346 0.000 1.156 144 Y CA 0.673 58.686 58.100 -0.145 0.000 1.419 144 Y CB 0.969 39.291 38.460 -0.229 0.000 1.250 144 Y HN 0.255 nan 8.280 nan 0.000 0.540 145 T N 1.235 115.207 114.554 -0.969 0.000 2.969 145 T HA 0.594 4.943 4.350 -0.002 0.000 0.258 145 T C 0.419 174.553 174.700 -0.943 0.000 0.962 145 T CA 0.186 61.815 62.100 -0.786 0.000 0.903 145 T CB 0.207 68.835 68.868 -0.400 0.000 1.177 145 T HN 1.098 nan 8.240 nan 0.000 0.511 146 G N -0.839 107.132 108.800 -1.382 0.000 2.336 146 G HA2 0.545 4.503 3.960 -0.002 0.000 0.300 146 G HA3 0.545 4.503 3.960 -0.002 0.000 0.300 146 G C -0.075 174.537 174.900 -0.480 0.000 1.375 146 G CA 0.027 44.631 45.100 -0.827 0.000 0.885 146 G HN 1.463 nan 8.290 nan 0.000 0.599 147 G N -2.231 106.446 108.800 -0.205 0.000 2.828 147 G HA2 0.247 4.206 3.960 -0.002 0.000 0.463 147 G HA3 0.247 4.206 3.960 -0.002 0.000 0.463 147 G C -0.159 174.737 174.900 -0.007 0.000 1.394 147 G CA 0.010 45.047 45.100 -0.104 0.000 0.862 147 G HN 1.795 nan 8.290 nan 0.000 0.540 148 V N 1.920 121.806 119.914 -0.048 0.000 2.455 148 V HA 0.464 4.583 4.120 -0.002 0.000 0.273 148 V C 1.257 177.382 176.094 0.052 0.000 1.045 148 V CA 0.525 62.807 62.300 -0.030 0.000 0.976 148 V CB 1.053 32.856 31.823 -0.033 0.000 0.993 148 V HN 0.845 nan 8.190 nan 0.000 0.475 152 S N 0.246 116.005 115.700 0.099 0.000 2.736 152 S HA 0.690 5.158 4.470 -0.002 0.000 0.285 152 S C -1.119 173.560 174.600 0.131 0.000 1.163 152 S CA -0.496 57.766 58.200 0.103 0.000 1.025 152 S CB 1.275 64.526 63.200 0.085 0.000 1.030 152 S HN 0.701 nan 8.310 nan 0.000 0.486 153 c N 5.211 123.898 118.600 0.146 0.000 2.547 153 c HA 0.689 5.257 4.570 -0.002 0.000 0.313 153 c C -0.314 173.869 174.090 0.155 0.000 1.191 153 c CA -0.373 56.070 56.329 0.190 0.000 1.474 153 c CB 0.758 43.416 42.510 0.246 0.000 2.081 153 c HN 0.733 nan 8.230 nan 0.000 0.476 154 V N 6.270 126.276 119.914 0.154 0.000 2.425 154 V HA 0.201 4.320 4.120 -0.002 0.000 0.276 154 V C 0.472 176.620 176.094 0.090 0.000 1.017 154 V CA 0.822 63.186 62.300 0.107 0.000 1.062 154 V CB 0.711 32.592 31.823 0.096 0.000 0.997 154 V HN 0.946 nan 8.190 nan 0.000 0.476 155 S N 4.690 120.434 115.700 0.073 0.000 2.601 155 S HA 0.309 4.777 4.470 -0.002 0.000 0.312 155 S C -0.283 174.338 174.600 0.035 0.000 1.107 155 S CA -0.596 57.638 58.200 0.056 0.000 1.129 155 S CB 1.163 64.404 63.200 0.069 0.000 0.982 155 S HN 0.782 nan 8.310 nan 0.000 0.469 156 Q N 3.498 123.291 119.800 -0.011 0.000 2.271 156 Q HA 0.224 4.563 4.340 -0.002 0.000 0.273 156 Q C -0.675 175.302 176.000 -0.039 0.000 1.051 156 Q CA 0.090 55.880 55.803 -0.022 0.000 0.901 156 Q CB 0.128 28.855 28.738 -0.020 0.000 1.174 156 Q HN 0.626 nan 8.270 nan 0.000 0.385 157 L N 4.458 125.656 121.223 -0.043 0.000 2.513 157 L HA 0.116 4.455 4.340 -0.002 0.000 0.272 157 L C 0.306 177.144 176.870 -0.052 0.000 1.187 157 L CA 0.363 55.168 54.840 -0.059 0.000 0.895 157 L CB 0.275 42.300 42.059 -0.056 0.000 1.147 157 L HN 0.884 nan 8.230 nan 0.000 0.483 158 D N -0.366 120.001 120.400 -0.054 0.000 2.530 158 D HA 0.081 4.719 4.640 -0.002 0.000 0.290 158 D C -0.157 176.169 176.300 0.043 0.000 1.398 158 D CA -0.244 53.743 54.000 -0.022 0.000 0.848 158 D CB 0.085 40.864 40.800 -0.035 0.000 1.279 158 D HN 0.477 nan 8.370 nan 0.000 0.483 159 H N -0.281 118.701 119.070 -0.147 0.000 2.974 159 H HA 0.653 5.208 4.556 -0.002 0.000 0.366 159 H C -0.971 174.257 175.328 -0.167 0.000 1.155 159 H CA -0.381 55.569 56.048 -0.163 0.000 1.186 159 H CB 2.161 31.740 29.762 -0.305 0.000 1.799 159 H HN 0.061 nan 8.280 nan 0.000 0.541 160 G N 2.724 111.218 108.800 -0.509 0.000 2.417 160 G HA2 0.578 4.537 3.960 -0.002 0.000 0.320 160 G HA3 0.578 4.537 3.960 -0.002 0.000 0.320 160 G C -0.808 173.707 174.900 -0.642 0.000 1.204 160 G CA -0.040 44.805 45.100 -0.425 0.000 0.923 160 G HN 0.726 nan 8.290 nan 0.000 0.466 161 V N 0.446 120.102 119.914 -0.430 0.000 3.105 161 V HA 0.731 4.849 4.120 -0.002 0.000 0.311 161 V C -0.807 175.201 176.094 -0.143 0.000 1.287 161 V CA -1.337 60.773 62.300 -0.316 0.000 1.066 161 V CB 1.882 33.562 31.823 -0.238 0.000 1.105 161 V HN 0.635 nan 8.190 nan 0.000 0.462 162 L N 1.472 122.650 121.223 -0.075 0.000 2.376 162 L HA 0.559 4.898 4.340 -0.002 0.000 0.275 162 L C -1.170 175.736 176.870 0.061 0.000 0.987 162 L CA -0.662 54.178 54.840 -0.001 0.000 0.828 162 L CB 1.712 43.784 42.059 0.021 0.000 1.249 162 L HN 0.682 nan 8.230 nan 0.000 0.409 163 L N 5.551 126.810 121.223 0.060 0.000 2.315 163 L HA 0.174 4.513 4.340 -0.002 0.000 0.283 163 L C 1.022 178.047 176.870 0.258 0.000 1.089 163 L CA -0.264 54.648 54.840 0.120 0.000 0.833 163 L CB 1.456 43.501 42.059 -0.024 0.000 1.170 163 L HN 0.588 nan 8.230 nan 0.000 0.442 164 V N -0.192 119.933 119.914 0.352 0.000 3.578 164 V HA 0.639 4.758 4.120 -0.002 0.000 0.290 164 V C 0.609 177.004 176.094 0.502 0.000 1.376 164 V CA 0.488 63.044 62.300 0.426 0.000 1.083 164 V CB 0.070 32.134 31.823 0.403 0.000 0.911 164 V HN 0.833 nan 8.190 nan 0.000 0.433 165 G N -0.065 109.030 108.800 0.492 0.000 2.321 165 G HA2 0.534 4.493 3.960 -0.002 0.000 0.296 165 G HA3 0.534 4.493 3.960 -0.002 0.000 0.296 165 G C -1.716 173.496 174.900 0.520 0.000 1.287 165 G CA -0.106 45.226 45.100 0.388 0.000 0.846 165 G HN 1.184 nan 8.290 nan 0.000 0.508 166 Y N -3.387 117.014 120.300 0.168 0.000 2.604 166 Y HA 0.677 5.225 4.550 -0.002 0.000 0.331 166 Y C 1.133 176.872 175.900 -0.269 0.000 1.158 166 Y CA -0.169 57.901 58.100 -0.050 0.000 1.056 166 Y CB 0.943 39.254 38.460 -0.248 0.000 1.330 166 Y HN 1.958 nan 8.280 nan 0.000 0.457 167 A N 1.203 124.052 122.820 0.049 0.000 1.933 167 A HA -0.252 4.066 4.320 -0.002 0.000 0.252 167 A C 0.549 178.157 177.584 0.040 0.000 2.192 167 A CA 2.701 54.760 52.037 0.037 0.000 0.766 167 A CB -1.450 17.574 19.000 0.040 0.000 0.834 167 A HN 0.990 nan 8.150 nan 0.000 0.553 168 V N 1.782 121.742 119.914 0.076 0.000 2.376 168 V HA 0.362 4.481 4.120 -0.002 0.000 0.287 168 V C -2.370 173.784 176.094 0.101 0.000 1.015 168 V CA -1.640 60.707 62.300 0.079 0.000 0.834 168 V CB 1.647 33.529 31.823 0.099 0.000 1.001 168 V HN 0.352 nan 8.190 nan 0.000 0.428 169 P HA 0.163 nan 4.420 nan 0.000 0.266 169 P C -1.424 175.841 177.300 -0.060 0.000 1.195 169 P CA 0.336 63.356 63.100 -0.133 0.000 0.768 169 P CB 0.462 32.062 31.700 -0.168 0.000 0.838 170 Y N -1.077 119.176 120.300 -0.078 0.000 2.644 170 Y HA 0.703 5.252 4.550 -0.002 0.000 0.338 170 Y C -1.373 174.525 175.900 -0.004 0.000 1.119 170 Y CA -1.674 56.405 58.100 -0.034 0.000 1.060 170 Y CB 0.714 39.203 38.460 0.049 0.000 1.294 170 Y HN 0.294 nan 8.280 nan 0.000 0.472 171 W N 1.754 123.283 121.300 0.383 0.000 2.551 171 W HA 0.749 5.408 4.660 -0.002 0.000 0.330 171 W C -0.977 175.758 176.519 0.361 0.000 1.063 171 W CA -0.803 56.737 57.345 0.325 0.000 1.222 171 W CB 1.775 31.374 29.460 0.233 0.000 1.349 171 W HN 0.335 nan 8.180 nan 0.000 0.536 172 I N 4.475 125.418 120.570 0.623 0.000 2.321 172 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 172 I C -0.361 176.003 176.117 0.410 0.000 0.998 172 I CA -0.598 60.965 61.300 0.439 0.000 1.227 172 I CB 0.552 38.761 38.000 0.348 0.000 1.368 172 I HN 0.166 nan 8.210 nan 0.000 0.466 173 I N 6.369 127.149 120.570 0.350 0.000 2.436 173 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 173 I C -0.100 176.121 176.117 0.173 0.000 1.010 173 I CA -0.796 60.654 61.300 0.251 0.000 1.098 173 I CB 2.004 40.105 38.000 0.168 0.000 1.266 173 I HN 0.516 nan 8.210 nan 0.000 0.434 174 K N 5.358 125.765 120.400 0.012 0.000 2.276 174 K HA 0.250 4.568 4.320 -0.002 0.000 0.285 174 K C -0.530 175.883 176.600 -0.311 0.000 1.062 174 K CA -0.337 55.674 56.287 -0.461 0.000 0.918 174 K CB 0.731 33.053 32.500 -0.297 0.000 1.055 174 K HN 0.496 nan 8.250 nan 0.000 0.477 175 N N 0.775 119.249 118.700 -0.376 0.000 2.502 175 N HA 0.208 4.946 4.740 -0.002 0.000 0.280 175 N C -0.694 174.549 175.510 -0.444 0.000 1.223 175 N CA -0.523 52.266 53.050 -0.435 0.000 0.966 175 N CB 1.492 39.587 38.487 -0.653 0.000 1.203 175 N HN 0.534 nan 8.380 nan 0.000 0.565 176 S N -0.345 115.008 115.700 -0.579 0.000 2.592 176 S HA 0.296 4.764 4.470 -0.002 0.000 0.243 176 S C -0.764 173.690 174.600 -0.244 0.000 1.160 176 S CA -0.679 57.237 58.200 -0.472 0.000 1.145 176 S CB -0.494 62.288 63.200 -0.696 0.000 0.909 176 S HN 0.506 nan 8.310 nan 0.000 0.487 177 W N 3.440 124.548 121.300 -0.320 0.000 2.159 177 W HA 0.403 5.062 4.660 -0.002 0.000 0.375 177 W C 0.741 177.209 176.519 -0.085 0.000 0.794 177 W CA -0.378 56.807 57.345 -0.266 0.000 2.716 177 W CB -1.301 27.904 29.460 -0.426 0.000 1.583 177 W HN 0.689 nan 8.180 nan 0.000 0.702 178 T N -3.455 111.160 114.554 0.102 0.000 0.541 178 T HA -0.276 4.073 4.350 -0.002 0.000 0.774 178 T C 0.951 175.751 174.700 0.167 0.000 0.992 178 T CA 1.062 63.226 62.100 0.107 0.000 4.077 178 T CB -0.772 68.163 68.868 0.111 0.000 2.303 178 T HN 0.320 nan 8.240 nan 0.000 0.398 179 T N -1.441 113.197 114.554 0.140 0.000 3.160 179 T HA 0.109 4.458 4.350 -0.002 0.000 0.257 179 T C 1.701 176.501 174.700 0.168 0.000 1.147 179 T CA 1.224 63.419 62.100 0.158 0.000 1.064 179 T CB -0.211 68.731 68.868 0.123 0.000 0.949 179 T HN 0.767 nan 8.240 nan 0.000 0.526 180 Q N -0.590 119.317 119.800 0.178 0.000 2.311 180 Q HA 0.106 4.445 4.340 -0.002 0.000 0.203 180 Q C 0.319 176.447 176.000 0.212 0.000 0.954 180 Q CA 0.216 56.113 55.803 0.157 0.000 0.885 180 Q CB 0.101 28.919 28.738 0.134 0.000 0.963 180 Q HN 0.761 nan 8.270 nan 0.000 0.471 181 W N 1.056 122.426 121.300 0.116 0.000 2.316 181 W HA 0.385 5.044 4.660 -0.002 0.000 0.321 181 W C 0.881 177.494 176.519 0.156 0.000 1.203 181 W CA 0.952 58.398 57.345 0.167 0.000 1.214 181 W CB 0.469 30.106 29.460 0.295 0.000 1.169 181 W HN 0.330 nan 8.180 nan 0.000 0.561 182 G N 3.707 112.053 108.800 -0.757 0.000 2.574 182 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.282 182 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.282 182 G C -0.307 174.452 174.900 -0.235 0.000 1.257 182 G CA 0.300 44.980 45.100 -0.700 0.000 0.956 182 G HN 0.713 nan 8.290 nan 0.000 0.560 183 E N 2.029 122.197 120.200 -0.053 0.000 1.892 183 E HA 0.401 4.749 4.350 -0.002 0.000 0.271 183 E C 0.127 176.809 176.600 0.137 0.000 1.146 183 E CA 0.381 56.788 56.400 0.012 0.000 1.096 183 E CB -0.254 29.460 29.700 0.024 0.000 1.155 183 E HN 0.542 nan 8.360 nan 0.000 0.458 184 E N 0.565 120.836 120.200 0.118 0.000 2.513 184 E HA -0.287 4.061 4.350 -0.002 0.000 0.257 184 E C 0.777 177.544 176.600 0.278 0.000 1.098 184 E CA 0.231 56.737 56.400 0.177 0.000 0.752 184 E CB -1.436 28.357 29.700 0.154 0.000 1.324 184 E HN 0.925 nan 8.360 nan 0.000 0.403 185 G N -1.705 107.267 108.800 0.288 0.000 2.213 185 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.236 185 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.236 185 G C -0.065 174.931 174.900 0.160 0.000 0.991 185 G CA 0.318 45.575 45.100 0.261 0.000 0.629 185 G HN 0.313 nan 8.290 nan 0.000 0.517 186 Y N -0.326 120.107 120.300 0.221 0.000 2.568 186 Y HA 0.810 5.359 4.550 -0.002 0.000 0.327 186 Y C 0.527 176.491 175.900 0.107 0.000 1.163 186 Y CA -0.691 57.509 58.100 0.165 0.000 1.219 186 Y CB 1.713 40.227 38.460 0.091 0.000 1.308 186 Y HN 0.271 nan 8.280 nan 0.000 0.503 187 I N 0.890 121.541 120.570 0.135 0.000 2.722 187 I HA 0.533 4.701 4.170 -0.002 0.000 0.295 187 I C -1.537 174.486 176.117 -0.156 0.000 1.161 187 I CA -0.892 60.243 61.300 -0.275 0.000 1.032 187 I CB 1.778 39.271 38.000 -0.845 0.000 1.244 187 I HN 0.636 nan 8.210 nan 0.000 0.421 188 R N 7.303 127.690 120.500 -0.188 0.000 2.437 188 R HA 0.665 5.003 4.340 -0.002 0.000 0.310 188 R C -0.933 175.328 176.300 -0.064 0.000 0.955 188 R CA -0.528 55.527 56.100 -0.075 0.000 0.851 188 R CB 1.879 32.010 30.300 -0.282 0.000 1.161 188 R HN 0.593 nan 8.270 nan 0.000 0.446 189 I N -0.892 119.747 120.570 0.116 0.000 2.740 189 I HA 0.745 4.913 4.170 -0.002 0.000 0.303 189 I C -0.082 176.198 176.117 0.270 0.000 1.044 189 I CA -1.352 60.040 61.300 0.154 0.000 1.064 189 I CB 2.130 40.247 38.000 0.194 0.000 1.249 189 I HN 0.568 nan 8.210 nan 0.000 0.433 190 A N 4.035 126.980 122.820 0.209 0.000 2.498 190 A HA 0.210 4.528 4.320 -0.002 0.000 0.239 190 A C -0.004 177.691 177.584 0.185 0.000 1.068 190 A CA -0.037 52.108 52.037 0.181 0.000 0.766 190 A CB 0.197 19.275 19.000 0.131 0.000 1.003 190 A HN 0.834 nan 8.150 nan 0.000 0.497 191 K N 1.416 121.834 120.400 0.030 0.000 2.182 191 K HA 0.538 4.857 4.320 -0.002 0.000 0.262 191 K C 0.802 177.359 176.600 -0.072 0.000 0.957 191 K CA 0.269 56.464 56.287 -0.153 0.000 0.842 191 K CB 0.781 32.870 32.500 -0.684 0.000 1.099 191 K HN 1.419 nan 8.250 nan 0.000 0.438 192 G N 1.855 110.669 108.800 0.024 0.000 2.316 192 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.203 192 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.203 192 G C -0.177 174.763 174.900 0.067 0.000 0.999 192 G CA 0.167 45.282 45.100 0.024 0.000 0.649 192 G HN 0.829 nan 8.290 nan 0.000 0.489 199 Q N 0.369 120.280 119.800 0.186 0.000 2.300 199 Q HA 0.135 4.474 4.340 -0.002 0.000 0.280 199 Q C 0.806 176.922 176.000 0.193 0.000 1.033 199 Q CA 0.562 56.479 55.803 0.189 0.000 0.903 199 Q CB 0.266 29.138 28.738 0.222 0.000 1.195 199 Q HN 0.601 nan 8.270 nan 0.000 0.386 200 c N 1.155 119.858 118.600 0.173 0.000 4.326 200 c HA -0.223 4.346 4.570 -0.002 0.000 0.284 200 c C 1.015 175.144 174.090 0.065 0.000 1.419 200 c CA 0.311 56.726 56.329 0.144 0.000 1.920 200 c CB -2.857 39.807 42.510 0.257 0.000 1.306 200 c HN 1.010 nan 8.230 nan 0.000 0.786 201 L N -2.842 118.421 121.223 0.065 0.000 3.865 201 L HA -0.254 4.085 4.340 -0.002 0.000 0.408 201 L C 1.423 178.298 176.870 0.007 0.000 1.209 201 L CA 0.604 55.463 54.840 0.032 0.000 0.940 201 L CB -1.714 40.348 42.059 0.006 0.000 1.971 201 L HN 0.533 nan 8.230 nan 0.000 0.899 202 V N 0.995 120.922 119.914 0.022 0.000 2.688 202 V HA -0.248 3.871 4.120 -0.002 0.000 0.256 202 V C 2.368 178.408 176.094 -0.090 0.000 1.084 202 V CA 2.633 64.903 62.300 -0.051 0.000 1.103 202 V CB -0.214 31.557 31.823 -0.087 0.000 0.688 202 V HN 0.751 nan 8.190 nan 0.000 0.480 203 K N -1.436 118.952 120.400 -0.020 0.000 2.379 203 K HA 0.042 4.361 4.320 -0.002 0.000 0.194 203 K C 1.550 178.135 176.600 -0.025 0.000 1.031 203 K CA 0.483 56.759 56.287 -0.017 0.000 1.037 203 K CB -0.076 32.451 32.500 0.046 0.000 0.824 203 K HN 0.335 nan 8.250 nan 0.000 0.516 204 E N 1.614 121.799 120.200 -0.025 0.000 2.110 204 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 204 E C 0.117 176.695 176.600 -0.036 0.000 0.988 204 E CA 1.262 57.647 56.400 -0.025 0.000 0.804 204 E CB 0.112 29.799 29.700 -0.021 0.000 0.745 204 E HN 0.460 nan 8.360 nan 0.000 0.458 205 E N -0.238 119.931 120.200 -0.051 0.000 3.386 205 E HA 0.389 4.737 4.350 -0.002 0.000 0.236 205 E C -1.522 175.042 176.600 -0.059 0.000 1.227 205 E CA -0.207 56.164 56.400 -0.048 0.000 0.970 205 E CB 0.670 30.342 29.700 -0.047 0.000 1.343 205 E HN 0.099 nan 8.360 nan 0.000 0.397 206 A N 1.616 124.391 122.820 -0.074 0.000 2.306 206 A HA 0.848 5.166 4.320 -0.002 0.000 0.314 206 A C -0.295 177.232 177.584 -0.095 0.000 1.164 206 A CA -0.085 51.893 52.037 -0.099 0.000 0.822 206 A CB 0.988 19.903 19.000 -0.142 0.000 1.130 206 A HN 0.567 nan 8.150 nan 0.000 0.496 207 S N 0.172 115.827 115.700 -0.074 0.000 2.611 207 S HA 0.793 5.262 4.470 -0.002 0.000 0.268 207 S C -0.733 173.827 174.600 -0.067 0.000 1.156 207 S CA -0.135 58.033 58.200 -0.053 0.000 0.817 207 S CB 1.204 64.509 63.200 0.175 0.000 1.122 207 S HN 1.867 nan 8.310 nan 0.000 0.466 208 S N -0.203 115.386 115.700 -0.185 0.000 2.537 208 S HA 0.769 5.237 4.470 -0.002 0.000 0.270 208 S C -0.351 173.976 174.600 -0.456 0.000 1.142 208 S CA -0.166 57.887 58.200 -0.246 0.000 0.870 208 S CB 1.241 64.357 63.200 -0.139 0.000 1.112 208 S HN 1.785 nan 8.310 nan 0.000 0.466 209 A N 2.232 124.650 122.820 -0.671 0.000 2.313 209 A HA 0.696 5.015 4.320 -0.002 0.000 0.261 209 A C -0.535 176.950 177.584 -0.165 0.000 1.090 209 A CA -0.346 51.325 52.037 -0.609 0.000 0.807 209 A CB 0.334 19.020 19.000 -0.525 0.000 1.055 209 A HN 0.939 nan 8.150 nan 0.000 0.492 210 V N 1.595 121.460 119.914 -0.081 0.000 2.444 210 V HA 0.417 4.535 4.120 -0.002 0.000 0.294 210 V C -0.334 175.786 176.094 0.044 0.000 1.022 210 V CA -0.452 61.857 62.300 0.014 0.000 0.850 210 V CB 1.376 33.211 31.823 0.019 0.000 0.992 210 V HN 0.644 nan 8.190 nan 0.000 0.426 211 V N 4.036 123.998 119.914 0.080 0.000 2.547 211 V HA 0.895 5.014 4.120 -0.002 0.000 0.299 211 V C 0.856 177.015 176.094 0.108 0.000 1.040 211 V CA 0.404 62.786 62.300 0.136 0.000 0.913 211 V CB 1.190 33.145 31.823 0.218 0.000 0.992 211 V HN 1.286 nan 8.190 nan 0.000 0.449 212 G N 0.000 108.878 108.800 0.129 0.000 5.446 212 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 212 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 212 G CA 0.000 45.158 45.100 0.096 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925