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 1q90_1_B DATA FIRST_RESID 4 DATA SEQUENCE VYDWFEERLE IQAIADDITS KYVPPHVNIF YCIGGITFTC FLVQVATGFA DATA SEQUENCE MTFYYRPTVA EAFASVQYIM TDVNFGWLIR SIHRWSASMM VLMMVLHVFR DATA SEQUENCE VYLTGGFKRP RELTWVTGVI MAVCTVSFGV TGYSLPWDQV GYWAVKIVTG DATA SEQUENCE VPDAIPGVGG FIVELLRGGV GVGQATLTRF YSLHTFVLPL LTAVFMLMHF DATA SEQUENCE LMIRKQGISG PL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.346 176.094 0.421 0.000 1.182 4 V CA 0.000 62.472 62.300 0.287 0.000 1.235 4 V CB 0.000 31.945 31.823 0.204 0.000 1.184 5 Y N 2.621 123.056 120.300 0.225 0.000 2.151 5 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 5 Y C 2.086 178.136 175.900 0.250 0.000 1.166 5 Y CA 2.588 60.813 58.100 0.208 0.000 1.163 5 Y CB -0.438 38.087 38.460 0.107 0.000 0.974 5 Y HN 0.487 nan 8.280 nan 0.000 0.511 6 D N -0.289 120.161 120.400 0.083 0.000 2.103 6 D HA -0.310 4.330 4.640 -0.000 0.000 0.190 6 D C 1.844 178.141 176.300 -0.006 0.000 0.997 6 D CA 1.975 55.952 54.000 -0.038 0.000 0.833 6 D CB -1.259 39.618 40.800 0.127 0.000 0.961 6 D HN 0.594 nan 8.370 nan 0.000 0.447 7 W N 1.014 122.290 121.300 -0.040 0.000 2.302 7 W HA -0.297 4.363 4.660 -0.000 0.000 0.320 7 W C 2.348 178.750 176.519 -0.194 0.000 1.241 7 W CA 1.803 59.083 57.345 -0.108 0.000 1.264 7 W CB -0.703 28.697 29.460 -0.101 0.000 1.154 7 W HN -0.117 nan 8.180 nan 0.000 0.483 8 F N 0.336 120.407 119.950 0.202 0.000 2.084 8 F HA -0.166 4.361 4.527 -0.000 0.000 0.296 8 F C 2.460 178.148 175.800 -0.187 0.000 1.111 8 F CA 1.998 60.021 58.000 0.038 0.000 1.224 8 F CB -1.379 37.704 39.000 0.137 0.000 0.991 8 F HN -0.123 nan 8.300 nan 0.000 0.471 9 E N 0.833 120.935 120.200 -0.163 0.000 2.219 9 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 9 E C 1.797 178.259 176.600 -0.230 0.000 0.998 9 E CA 1.344 57.553 56.400 -0.319 0.000 0.818 9 E CB -0.516 28.676 29.700 -0.846 0.000 0.741 9 E HN 0.344 nan 8.360 nan 0.000 0.477 10 E N 0.288 120.337 120.200 -0.252 0.000 2.512 10 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 10 E C 0.410 176.843 176.600 -0.278 0.000 1.083 10 E CA 0.593 56.849 56.400 -0.240 0.000 0.873 10 E CB 0.059 29.608 29.700 -0.251 0.000 0.897 10 E HN 0.468 nan 8.360 nan 0.000 0.514 11 R N -1.442 118.891 120.500 -0.279 0.000 2.451 11 R HA 0.176 4.516 4.340 -0.000 0.000 0.320 11 R C 0.748 176.945 176.300 -0.172 0.000 0.731 11 R CA -0.102 55.834 56.100 -0.275 0.000 0.978 11 R CB -0.123 29.900 30.300 -0.462 0.000 1.654 11 R HN 0.034 nan 8.270 nan 0.000 0.520 12 L N 0.132 121.298 121.223 -0.095 0.000 3.712 12 L HA 0.272 4.612 4.340 -0.000 0.000 0.357 12 L C -0.497 176.372 176.870 -0.002 0.000 1.071 12 L CA -0.170 54.661 54.840 -0.015 0.000 1.346 12 L CB 0.629 42.735 42.059 0.078 0.000 1.923 12 L HN 0.165 nan 8.230 nan 0.000 0.621 13 E N 1.220 121.404 120.200 -0.027 0.000 2.257 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.217 13 E C 0.972 177.591 176.600 0.032 0.000 1.248 13 E CA 0.032 56.425 56.400 -0.012 0.000 0.691 13 E CB -0.704 28.991 29.700 -0.008 0.000 1.185 13 E HN 0.266 nan 8.360 nan 0.000 0.377 14 I N 0.204 120.803 120.570 0.049 0.000 2.194 14 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 14 I C 2.627 178.820 176.117 0.127 0.000 1.093 14 I CA 1.544 62.906 61.300 0.103 0.000 1.355 14 I CB -1.055 37.040 38.000 0.158 0.000 1.046 14 I HN 0.397 nan 8.210 nan 0.000 0.413 15 Q N 0.841 120.742 119.800 0.168 0.000 1.954 15 Q HA -0.299 4.041 4.340 -0.000 0.000 0.215 15 Q C 2.423 178.476 176.000 0.089 0.000 1.026 15 Q CA 2.638 58.536 55.803 0.158 0.000 0.881 15 Q CB -0.990 27.838 28.738 0.150 0.000 0.977 15 Q HN 0.564 nan 8.270 nan 0.000 0.416 16 A N 0.749 123.608 122.820 0.064 0.000 1.909 16 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 16 A C 2.234 179.843 177.584 0.041 0.000 1.223 16 A CA 2.399 54.463 52.037 0.044 0.000 0.658 16 A CB -1.142 17.878 19.000 0.033 0.000 0.831 16 A HN 0.456 nan 8.150 nan 0.000 0.462 17 I N -0.659 119.937 120.570 0.044 0.000 2.142 17 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 17 I C 3.018 179.154 176.117 0.032 0.000 1.078 17 I CA 1.174 62.496 61.300 0.036 0.000 1.343 17 I CB -0.712 37.311 38.000 0.038 0.000 1.046 17 I HN 0.416 nan 8.210 nan 0.000 0.405 18 A N 1.178 124.025 122.820 0.044 0.000 1.842 18 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 18 A C 1.934 179.530 177.584 0.021 0.000 1.206 18 A CA 2.634 54.691 52.037 0.032 0.000 0.630 18 A CB -1.143 17.887 19.000 0.050 0.000 0.839 18 A HN 0.401 nan 8.150 nan 0.000 0.447 19 D N -0.529 119.890 120.400 0.032 0.000 2.191 19 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 19 D C 1.596 177.909 176.300 0.023 0.000 1.003 19 D CA 1.778 55.794 54.000 0.027 0.000 0.867 19 D CB -0.297 40.526 40.800 0.037 0.000 0.926 19 D HN 0.636 nan 8.370 nan 0.000 0.450 20 D N -0.302 120.111 120.400 0.022 0.000 2.084 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 20 D C 1.985 178.289 176.300 0.007 0.000 0.985 20 D CA 0.748 54.760 54.000 0.019 0.000 0.826 20 D CB -0.171 40.640 40.800 0.019 0.000 0.978 20 D HN 0.172 nan 8.370 nan 0.000 0.456 21 I N 0.343 120.911 120.570 -0.003 0.000 2.194 21 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 21 I C 2.213 178.302 176.117 -0.046 0.000 1.093 21 I CA 1.581 62.867 61.300 -0.023 0.000 1.355 21 I CB -0.578 37.407 38.000 -0.024 0.000 1.046 21 I HN 0.144 nan 8.210 nan 0.000 0.413 22 T N -0.128 114.403 114.554 -0.038 0.000 2.737 22 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 22 T C 2.051 176.708 174.700 -0.072 0.000 1.038 22 T CA 1.578 63.639 62.100 -0.066 0.000 1.144 22 T CB -0.612 68.234 68.868 -0.035 0.000 0.866 22 T HN 0.557 nan 8.240 nan 0.000 0.434 23 S N 1.210 116.916 115.700 0.010 0.000 2.423 23 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 23 S C 0.830 175.515 174.600 0.143 0.000 1.028 23 S CA 0.755 59.016 58.200 0.103 0.000 1.000 23 S CB -0.546 62.708 63.200 0.089 0.000 0.797 23 S HN 0.243 nan 8.310 nan 0.000 0.487 24 K N 1.641 122.047 120.400 0.010 0.000 2.401 24 K HA 0.414 4.734 4.320 -0.000 0.000 0.278 24 K C -0.845 175.670 176.600 -0.142 0.000 1.018 24 K CA 0.243 56.537 56.287 0.013 0.000 0.981 24 K CB 0.020 32.501 32.500 -0.032 0.000 0.933 24 K HN 0.371 nan 8.250 nan 0.000 0.477 25 Y N -0.023 120.262 120.300 -0.025 0.000 2.562 25 Y HA 0.455 5.005 4.550 -0.000 0.000 0.343 25 Y C -0.349 175.520 175.900 -0.053 0.000 1.025 25 Y CA -1.158 56.921 58.100 -0.036 0.000 1.082 25 Y CB 1.628 40.071 38.460 -0.030 0.000 1.264 25 Y HN 0.126 nan 8.280 nan 0.000 0.478 26 V N 4.400 124.342 119.914 0.047 0.000 2.334 26 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 26 V C -2.107 173.947 176.094 -0.068 0.000 1.016 26 V CA -1.792 60.481 62.300 -0.045 0.000 0.832 26 V CB 0.671 32.439 31.823 -0.090 0.000 0.999 26 V HN 0.593 nan 8.190 nan 0.000 0.439 27 P HA 0.229 nan 4.420 nan 0.000 0.271 27 P C -1.977 175.140 177.300 -0.305 0.000 1.218 27 P CA -1.377 61.614 63.100 -0.182 0.000 0.780 27 P CB 0.720 32.309 31.700 -0.185 0.000 0.901 28 P HA -0.170 nan 4.420 nan 0.000 0.226 28 P C 1.007 178.240 177.300 -0.112 0.000 1.146 28 P CA 1.357 64.395 63.100 -0.104 0.000 0.773 28 P CB -0.386 31.305 31.700 -0.015 0.000 0.772 29 H N -1.599 117.412 119.070 -0.099 0.000 2.533 29 H HA 0.192 4.748 4.556 -0.000 0.000 0.271 29 H C 0.005 175.163 175.328 -0.282 0.000 1.000 29 H CA -0.274 55.713 56.048 -0.102 0.000 1.149 29 H CB -0.590 29.147 29.762 -0.042 0.000 1.375 29 H HN -0.095 nan 8.280 nan 0.000 0.582 30 V N 3.140 122.668 119.914 -0.643 0.000 2.356 30 V HA 0.009 4.129 4.120 -0.000 0.000 0.258 30 V C 0.276 176.105 176.094 -0.441 0.000 1.065 30 V CA -0.232 61.491 62.300 -0.961 0.000 0.935 30 V CB -0.324 31.052 31.823 -0.746 0.000 1.061 30 V HN 0.462 nan 8.190 nan 0.000 0.484 31 N N 3.323 121.911 118.700 -0.185 0.000 2.290 31 N HA 0.229 4.969 4.740 -0.000 0.000 0.269 31 N C 1.328 176.909 175.510 0.120 0.000 1.295 31 N CA -0.514 52.634 53.050 0.163 0.000 0.932 31 N CB 0.845 39.664 38.487 0.553 0.000 1.128 31 N HN 0.596 nan 8.380 nan 0.000 0.532 32 I N -0.409 120.123 120.570 -0.064 0.000 3.030 32 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 32 I C 0.808 176.896 176.117 -0.049 0.000 1.211 32 I CA 0.572 61.794 61.300 -0.131 0.000 1.479 32 I CB 0.032 37.858 38.000 -0.290 0.000 1.105 32 I HN 0.457 nan 8.210 nan 0.000 0.447 33 F N -0.097 119.995 119.950 0.238 0.000 2.333 33 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 33 F C 1.526 177.439 175.800 0.189 0.000 1.083 33 F CA 0.921 59.040 58.000 0.198 0.000 1.395 33 F CB -0.436 38.667 39.000 0.173 0.000 1.056 33 F HN 0.113 nan 8.300 nan 0.000 0.529 34 Y N -1.699 118.747 120.300 0.244 0.000 2.578 34 Y HA -0.051 4.499 4.550 -0.000 0.000 0.297 34 Y C 1.988 177.960 175.900 0.119 0.000 1.176 34 Y CA -0.210 58.003 58.100 0.189 0.000 1.315 34 Y CB -0.910 37.628 38.460 0.130 0.000 1.031 34 Y HN 0.101 nan 8.280 nan 0.000 0.524 35 C N -0.944 118.487 119.300 0.219 0.000 2.563 35 C HA 0.051 4.511 4.460 -0.000 0.000 0.268 35 C C 2.593 177.643 174.990 0.100 0.000 1.365 35 C CA -0.101 58.988 59.018 0.119 0.000 1.754 35 C CB -1.065 26.716 27.740 0.068 0.000 1.932 35 C HN 0.529 nan 8.230 nan 0.000 0.536 36 I N 1.827 122.482 120.570 0.141 0.000 2.264 36 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 36 I C 2.714 178.837 176.117 0.011 0.000 1.111 36 I CA 1.823 63.196 61.300 0.121 0.000 1.382 36 I CB -0.795 37.331 38.000 0.211 0.000 1.060 36 I HN 0.459 nan 8.210 nan 0.000 0.418 37 G N 0.573 109.310 108.800 -0.104 0.000 2.446 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 37 G C 1.712 176.549 174.900 -0.105 0.000 1.168 37 G CA 0.889 45.717 45.100 -0.454 0.000 0.771 37 G HN 0.500 nan 8.290 nan 0.000 0.551 38 G N 0.712 109.510 108.800 -0.004 0.000 2.422 38 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 38 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 38 G C 1.762 176.738 174.900 0.128 0.000 1.140 38 G CA 0.675 45.831 45.100 0.092 0.000 0.775 38 G HN 0.452 nan 8.290 nan 0.000 0.545 39 I N 0.909 121.522 120.570 0.072 0.000 2.179 39 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 39 I C 2.996 179.156 176.117 0.073 0.000 1.088 39 I CA 1.478 62.813 61.300 0.059 0.000 1.357 39 I CB -0.683 37.346 38.000 0.050 0.000 1.051 39 I HN 0.093 nan 8.210 nan 0.000 0.409 40 T N 1.306 115.906 114.554 0.076 0.000 2.635 40 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 40 T C 1.717 176.527 174.700 0.183 0.000 1.040 40 T CA 1.835 63.989 62.100 0.091 0.000 1.156 40 T CB -0.573 68.321 68.868 0.045 0.000 0.863 40 T HN 0.243 nan 8.240 nan 0.000 0.430 41 F N 2.245 122.238 119.950 0.072 0.000 2.091 41 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 41 F C 2.477 178.370 175.800 0.156 0.000 1.103 41 F CA 1.563 59.663 58.000 0.167 0.000 1.228 41 F CB -1.257 37.856 39.000 0.189 0.000 0.984 41 F HN 0.111 nan 8.300 nan 0.000 0.477 42 T N -0.423 114.119 114.554 -0.021 0.000 2.699 42 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 42 T C 2.251 176.868 174.700 -0.139 0.000 1.036 42 T CA 1.708 63.715 62.100 -0.154 0.000 1.147 42 T CB -1.197 67.639 68.868 -0.054 0.000 0.862 42 T HN 0.423 nan 8.240 nan 0.000 0.446 43 C N 0.657 119.931 119.300 -0.043 0.000 2.425 43 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 43 C C 2.329 177.275 174.990 -0.074 0.000 1.280 43 C CA 0.034 59.025 59.018 -0.044 0.000 1.744 43 C CB -1.403 26.341 27.740 0.006 0.000 1.989 43 C HN 0.604 nan 8.230 nan 0.000 0.491 44 F N 1.278 121.125 119.950 -0.172 0.000 2.102 44 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 44 F C 2.075 177.723 175.800 -0.254 0.000 1.105 44 F CA 1.524 59.401 58.000 -0.205 0.000 1.239 44 F CB -0.603 38.343 39.000 -0.090 0.000 0.991 44 F HN 0.103 nan 8.300 nan 0.000 0.474 45 L N -0.629 120.335 121.223 -0.433 0.000 2.046 45 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 45 L C 2.396 179.044 176.870 -0.370 0.000 1.077 45 L CA 1.078 55.623 54.840 -0.491 0.000 0.747 45 L CB -0.819 40.950 42.059 -0.484 0.000 0.896 45 L HN 0.034 nan 8.230 nan 0.000 0.432 46 V N -0.702 119.045 119.914 -0.277 0.000 2.287 46 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 46 V C 2.590 178.569 176.094 -0.191 0.000 1.053 46 V CA 1.580 63.766 62.300 -0.190 0.000 1.027 46 V CB -0.553 31.188 31.823 -0.136 0.000 0.646 46 V HN 0.484 nan 8.190 nan 0.000 0.447 47 Q N -0.281 119.349 119.800 -0.282 0.000 2.096 47 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 47 Q C 2.376 178.245 176.000 -0.220 0.000 0.982 47 Q CA 1.860 57.482 55.803 -0.302 0.000 0.850 47 Q CB -0.819 27.616 28.738 -0.505 0.000 0.901 47 Q HN 0.596 nan 8.270 nan 0.000 0.422 48 V N 1.383 121.030 119.914 -0.445 0.000 2.220 48 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 48 V C 2.470 178.507 176.094 -0.095 0.000 1.049 48 V CA 2.071 64.169 62.300 -0.336 0.000 1.003 48 V CB -1.440 30.102 31.823 -0.468 0.000 0.634 48 V HN 0.373 nan 8.190 nan 0.000 0.444 49 A N -0.568 122.192 122.820 -0.099 0.000 1.869 49 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 49 A C 2.465 180.079 177.584 0.050 0.000 1.203 49 A CA 3.115 55.157 52.037 0.009 0.000 0.638 49 A CB -1.375 17.595 19.000 -0.049 0.000 0.831 49 A HN 0.487 nan 8.150 nan 0.000 0.450 50 T N -1.169 113.392 114.554 0.011 0.000 2.759 50 T HA -0.038 4.311 4.350 -0.000 0.000 0.269 50 T C 1.782 176.457 174.700 -0.041 0.000 1.042 50 T CA 2.135 64.247 62.100 0.020 0.000 1.140 50 T CB -0.609 68.318 68.868 0.098 0.000 0.864 50 T HN 0.577 nan 8.240 nan 0.000 0.455 51 G N 0.236 109.041 108.800 0.009 0.000 2.404 51 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 51 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 51 G C 1.337 176.214 174.900 -0.040 0.000 1.189 51 G CA 0.751 45.741 45.100 -0.184 0.000 0.789 51 G HN 0.561 nan 8.290 nan 0.000 0.533 52 F N 2.844 122.764 119.950 -0.050 0.000 2.154 52 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 52 F C 2.626 178.430 175.800 0.007 0.000 1.087 52 F CA 1.266 59.263 58.000 -0.005 0.000 1.274 52 F CB -0.513 38.461 39.000 -0.043 0.000 1.009 52 F HN 0.233 nan 8.300 nan 0.000 0.485 53 A N 0.950 123.457 122.820 -0.521 0.000 1.908 53 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 53 A C 2.300 179.723 177.584 -0.267 0.000 1.181 53 A CA 2.055 53.734 52.037 -0.597 0.000 0.627 53 A CB -0.892 17.948 19.000 -0.266 0.000 0.818 53 A HN 0.552 nan 8.150 nan 0.000 0.445 54 M N -0.488 119.038 119.600 -0.123 0.000 2.557 54 M HA -0.066 4.414 4.480 -0.000 0.000 0.259 54 M C 1.568 177.963 176.300 0.158 0.000 1.086 54 M CA 1.245 56.577 55.300 0.054 0.000 1.096 54 M CB -0.479 32.097 32.600 -0.041 0.000 1.424 54 M HN 0.356 nan 8.290 nan 0.000 0.488 55 T N 0.118 114.728 114.554 0.094 0.000 3.007 55 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 55 T C 0.953 175.788 174.700 0.224 0.000 1.107 55 T CA 0.902 63.148 62.100 0.243 0.000 1.118 55 T CB -0.246 68.796 68.868 0.290 0.000 0.889 55 T HN 0.230 nan 8.240 nan 0.000 0.506 56 F N -0.064 119.769 119.950 -0.194 0.000 2.773 56 F HA 0.320 4.847 4.527 -0.000 0.000 0.304 56 F C 0.837 176.242 175.800 -0.658 0.000 1.129 56 F CA -0.761 57.003 58.000 -0.394 0.000 1.378 56 F CB -0.106 38.585 39.000 -0.515 0.000 1.095 56 F HN 0.231 nan 8.300 nan 0.000 0.565 57 Y N -3.876 116.510 120.300 0.144 0.000 2.589 57 Y HA 0.113 4.663 4.550 -0.000 0.000 0.274 57 Y C 0.272 176.213 175.900 0.068 0.000 1.177 57 Y CA -0.857 57.305 58.100 0.103 0.000 1.123 57 Y CB -0.274 38.288 38.460 0.171 0.000 1.330 57 Y HN -0.220 nan 8.280 nan 0.000 0.518 58 Y N 4.266 124.641 120.300 0.126 0.000 2.610 58 Y HA 0.269 4.819 4.550 -0.000 0.000 0.332 58 Y C -0.028 175.812 175.900 -0.100 0.000 1.201 58 Y CA -0.464 57.643 58.100 0.010 0.000 1.465 58 Y CB 0.463 38.918 38.460 -0.008 0.000 1.283 58 Y HN -0.049 nan 8.280 nan 0.000 0.563 59 R N 8.094 127.944 120.500 -1.083 0.000 2.288 59 R HA 0.241 4.581 4.340 -0.000 0.000 0.326 59 R C -2.516 173.016 176.300 -1.279 0.000 0.959 59 R CA -1.948 53.613 56.100 -0.899 0.000 0.834 59 R CB 1.153 31.168 30.300 -0.476 0.000 1.157 59 R HN 0.529 nan 8.270 nan 0.000 0.470 60 P HA -0.007 nan 4.420 nan 0.000 0.228 60 P C -0.715 176.350 177.300 -0.392 0.000 1.748 60 P CA 0.099 62.814 63.100 -0.641 0.000 0.909 60 P CB 0.040 31.397 31.700 -0.571 0.000 1.882 61 T N -4.256 110.053 114.554 -0.408 0.000 2.916 61 T HA 0.229 4.579 4.350 -0.000 0.000 0.298 61 T C 1.068 175.544 174.700 -0.373 0.000 1.031 61 T CA -0.654 61.241 62.100 -0.341 0.000 0.993 61 T CB 1.392 70.113 68.868 -0.246 0.000 1.045 61 T HN -0.221 nan 8.240 nan 0.000 0.454 62 V N 1.996 121.624 119.914 -0.476 0.000 2.428 62 V HA -0.224 3.896 4.120 -0.000 0.000 0.255 62 V C 2.985 178.984 176.094 -0.158 0.000 1.080 62 V CA 2.631 64.637 62.300 -0.490 0.000 1.083 62 V CB -1.412 30.204 31.823 -0.345 0.000 0.665 62 V HN 1.080 nan 8.190 nan 0.000 0.461 63 A N -0.895 121.847 122.820 -0.130 0.000 2.016 63 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 63 A C 1.941 179.498 177.584 -0.045 0.000 1.162 63 A CA 1.430 53.430 52.037 -0.061 0.000 0.662 63 A CB -0.153 18.807 19.000 -0.067 0.000 0.812 63 A HN 0.649 nan 8.150 nan 0.000 0.450 64 E N -1.425 118.718 120.200 -0.095 0.000 2.676 64 E HA 0.364 4.714 4.350 -0.000 0.000 0.222 64 E C 1.491 178.032 176.600 -0.099 0.000 0.968 64 E CA 0.322 56.672 56.400 -0.084 0.000 1.090 64 E CB 0.542 30.163 29.700 -0.132 0.000 1.066 64 E HN 0.475 nan 8.360 nan 0.000 0.496 65 A N 1.028 123.792 122.820 -0.093 0.000 1.832 65 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 65 A C 1.843 179.536 177.584 0.182 0.000 1.200 65 A CA 1.078 53.082 52.037 -0.055 0.000 0.610 65 A CB -0.767 18.254 19.000 0.036 0.000 0.842 65 A HN 0.346 nan 8.150 nan 0.000 0.444 66 F N 1.009 121.052 119.950 0.155 0.000 2.147 66 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 66 F C 2.502 178.379 175.800 0.128 0.000 1.084 66 F CA 1.402 59.506 58.000 0.174 0.000 1.268 66 F CB -0.265 38.836 39.000 0.167 0.000 1.009 66 F HN 0.267 nan 8.300 nan 0.000 0.486 67 A N -0.104 122.873 122.820 0.262 0.000 1.858 67 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 67 A C 2.381 180.018 177.584 0.088 0.000 1.190 67 A CA 2.356 54.490 52.037 0.162 0.000 0.617 67 A CB -1.536 17.535 19.000 0.120 0.000 0.827 67 A HN 0.516 nan 8.150 nan 0.000 0.443 68 S N -0.174 115.556 115.700 0.050 0.000 2.370 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 68 S C 1.764 176.457 174.600 0.156 0.000 1.033 68 S CA 1.666 59.912 58.200 0.076 0.000 1.011 68 S CB -1.139 62.048 63.200 -0.021 0.000 0.852 68 S HN 0.284 nan 8.310 nan 0.000 0.457 69 V N 2.122 122.106 119.914 0.116 0.000 2.343 69 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 69 V C 2.970 179.058 176.094 -0.009 0.000 1.051 69 V CA 2.288 64.626 62.300 0.065 0.000 1.036 69 V CB -1.144 30.668 31.823 -0.019 0.000 0.654 69 V HN 0.576 nan 8.190 nan 0.000 0.451 70 Q N -0.900 118.852 119.800 -0.080 0.000 2.061 70 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 70 Q C 2.200 178.226 176.000 0.044 0.000 0.984 70 Q CA 2.319 58.088 55.803 -0.057 0.000 0.846 70 Q CB -0.414 28.296 28.738 -0.047 0.000 0.902 70 Q HN 0.728 nan 8.270 nan 0.000 0.421 71 Y N 0.613 120.898 120.300 -0.026 0.000 2.151 71 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 71 Y C 1.724 177.587 175.900 -0.062 0.000 1.166 71 Y CA 1.943 60.030 58.100 -0.022 0.000 1.163 71 Y CB -0.118 38.344 38.460 0.003 0.000 0.974 71 Y HN 0.174 nan 8.280 nan 0.000 0.511 72 I N -0.886 119.708 120.570 0.039 0.000 2.286 72 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 72 I C 2.103 178.165 176.117 -0.091 0.000 1.115 72 I CA 1.037 62.276 61.300 -0.102 0.000 1.392 72 I CB -0.370 37.623 38.000 -0.012 0.000 1.065 72 I HN 0.273 nan 8.210 nan 0.000 0.418 73 M N 0.161 119.747 119.600 -0.024 0.000 2.319 73 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 73 M C 2.337 178.641 176.300 0.007 0.000 1.068 73 M CA 1.884 57.205 55.300 0.036 0.000 1.118 73 M CB -1.302 31.313 32.600 0.025 0.000 1.395 73 M HN 0.435 nan 8.290 nan 0.000 0.435 74 T N -4.276 110.225 114.554 -0.089 0.000 3.018 74 T HA 0.103 4.453 4.350 -0.000 0.000 0.246 74 T C 1.096 175.658 174.700 -0.229 0.000 1.026 74 T CA 0.562 62.586 62.100 -0.126 0.000 1.081 74 T CB 0.229 69.041 68.868 -0.093 0.000 0.970 74 T HN 0.094 nan 8.240 nan 0.000 0.475 75 D N 0.909 121.028 120.400 -0.468 0.000 2.470 75 D HA 0.270 4.910 4.640 -0.000 0.000 0.238 75 D C 0.237 176.240 176.300 -0.496 0.000 1.054 75 D CA 0.002 53.648 54.000 -0.590 0.000 0.896 75 D CB 0.345 40.471 40.800 -1.124 0.000 1.118 75 D HN 0.229 nan 8.370 nan 0.000 0.497 76 V N 2.806 122.385 119.914 -0.558 0.000 2.585 76 V HA 0.010 4.130 4.120 -0.000 0.000 0.296 76 V C 0.412 176.374 176.094 -0.219 0.000 1.035 76 V CA -0.487 61.545 62.300 -0.446 0.000 1.084 76 V CB 0.300 31.720 31.823 -0.673 0.000 0.953 76 V HN 0.188 nan 8.190 nan 0.000 0.483 77 N N 4.755 123.382 118.700 -0.122 0.000 2.414 77 N HA 0.057 4.797 4.740 -0.000 0.000 0.268 77 N C 0.387 175.922 175.510 0.043 0.000 1.286 77 N CA 0.429 53.451 53.050 -0.047 0.000 0.896 77 N CB -0.364 38.177 38.487 0.089 0.000 1.093 77 N HN 0.726 nan 8.380 nan 0.000 0.480 78 F N -1.100 118.773 119.950 -0.128 0.000 2.973 78 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 78 F C 1.857 177.289 175.800 -0.613 0.000 0.737 78 F CA 0.723 58.429 58.000 -0.489 0.000 1.151 78 F CB -1.652 37.117 39.000 -0.385 0.000 1.440 78 F HN 0.584 nan 8.300 nan 0.000 0.367 79 G N 0.910 109.588 108.800 -0.204 0.000 2.469 79 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 79 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 79 G C 1.318 176.136 174.900 -0.136 0.000 1.150 79 G CA 1.177 46.173 45.100 -0.173 0.000 0.763 79 G HN 0.728 nan 8.290 nan 0.000 0.561 80 W N 0.392 121.672 121.300 -0.033 0.000 2.358 80 W HA 0.031 4.691 4.660 -0.000 0.000 0.303 80 W C 1.841 178.392 176.519 0.053 0.000 1.208 80 W CA 0.748 58.091 57.345 -0.004 0.000 1.274 80 W CB -1.422 28.027 29.460 -0.020 0.000 1.138 80 W HN 0.182 nan 8.180 nan 0.000 0.515 81 L N 1.531 122.075 121.223 -1.131 0.000 2.046 81 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 81 L C 2.472 179.148 176.870 -0.323 0.000 1.077 81 L CA 1.650 55.952 54.840 -0.895 0.000 0.747 81 L CB -1.126 40.155 42.059 -1.298 0.000 0.896 81 L HN -0.173 nan 8.230 nan 0.000 0.432 82 I N -0.254 120.147 120.570 -0.281 0.000 2.090 82 I HA -0.282 3.888 4.170 -0.000 0.000 0.236 82 I C 2.695 178.791 176.117 -0.035 0.000 1.064 82 I CA 1.621 62.840 61.300 -0.135 0.000 1.324 82 I CB -1.296 36.628 38.000 -0.128 0.000 1.044 82 I HN 0.383 nan 8.210 nan 0.000 0.399 83 R N 0.845 121.332 120.500 -0.022 0.000 2.096 83 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 83 R C 2.467 178.829 176.300 0.102 0.000 1.139 83 R CA 2.245 58.367 56.100 0.038 0.000 0.952 83 R CB -0.133 30.187 30.300 0.033 0.000 0.854 83 R HN 0.241 nan 8.270 nan 0.000 0.436 84 S N 0.421 116.196 115.700 0.124 0.000 2.370 84 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 84 S C 1.865 176.609 174.600 0.239 0.000 1.033 84 S CA 1.471 59.793 58.200 0.204 0.000 1.011 84 S CB -0.196 63.181 63.200 0.295 0.000 0.852 84 S HN 0.317 nan 8.310 nan 0.000 0.457 85 I N 0.461 121.125 120.570 0.157 0.000 2.179 85 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 85 I C 2.435 178.636 176.117 0.140 0.000 1.088 85 I CA 1.574 62.958 61.300 0.140 0.000 1.357 85 I CB -0.461 37.561 38.000 0.037 0.000 1.051 85 I HN 0.306 nan 8.210 nan 0.000 0.409 86 H N 0.992 120.070 119.070 0.012 0.000 2.353 86 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 86 H C 2.442 177.764 175.328 -0.010 0.000 1.103 86 H CA 1.841 57.877 56.048 -0.020 0.000 1.293 86 H CB 0.021 29.760 29.762 -0.039 0.000 1.372 86 H HN 0.043 nan 8.280 nan 0.000 0.501 87 R N -0.731 119.822 120.500 0.087 0.000 2.070 87 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 87 R C 2.285 178.577 176.300 -0.014 0.000 1.138 87 R CA 1.894 57.983 56.100 -0.017 0.000 0.936 87 R CB -0.731 29.549 30.300 -0.033 0.000 0.839 87 R HN 0.439 nan 8.270 nan 0.000 0.429 88 W N 0.076 121.391 121.300 0.025 0.000 2.335 88 W HA -0.185 4.474 4.660 -0.000 0.000 0.311 88 W C 2.782 179.292 176.519 -0.015 0.000 1.213 88 W CA 1.424 58.782 57.345 0.021 0.000 1.274 88 W CB -0.442 29.035 29.460 0.029 0.000 1.148 88 W HN 0.144 nan 8.180 nan 0.000 0.498 89 S N -0.215 115.609 115.700 0.206 0.000 2.419 89 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 89 S C 1.832 176.424 174.600 -0.013 0.000 1.016 89 S CA 1.333 59.573 58.200 0.066 0.000 0.974 89 S CB -0.458 62.733 63.200 -0.016 0.000 0.786 89 S HN 0.189 nan 8.310 nan 0.000 0.492 90 A N 0.624 123.397 122.820 -0.079 0.000 1.873 90 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 90 A C 2.412 179.996 177.584 0.000 0.000 1.186 90 A CA 1.901 53.871 52.037 -0.112 0.000 0.616 90 A CB -1.108 17.778 19.000 -0.189 0.000 0.823 90 A HN 0.543 nan 8.150 nan 0.000 0.442 91 S N -0.372 115.359 115.700 0.052 0.000 2.368 91 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 91 S C 2.054 176.723 174.600 0.114 0.000 1.030 91 S CA 1.687 59.944 58.200 0.094 0.000 0.999 91 S CB -0.326 62.936 63.200 0.103 0.000 0.844 91 S HN 0.457 nan 8.310 nan 0.000 0.459 92 M N 0.786 120.473 119.600 0.145 0.000 2.117 92 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 92 M C 2.178 178.517 176.300 0.066 0.000 1.065 92 M CA 1.330 56.700 55.300 0.117 0.000 1.114 92 M CB -1.283 31.385 32.600 0.114 0.000 1.361 92 M HN 0.383 nan 8.290 nan 0.000 0.408 93 M N -0.080 119.545 119.600 0.043 0.000 2.082 93 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 93 M C 2.000 178.317 176.300 0.030 0.000 1.069 93 M CA 1.724 57.044 55.300 0.033 0.000 1.102 93 M CB -0.082 32.530 32.600 0.019 0.000 1.336 93 M HN 0.063 nan 8.290 nan 0.000 0.404 94 V N 0.652 120.584 119.914 0.029 0.000 2.295 94 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 94 V C 2.342 178.435 176.094 -0.002 0.000 1.049 94 V CA 1.824 64.133 62.300 0.015 0.000 1.024 94 V CB -1.007 30.834 31.823 0.030 0.000 0.648 94 V HN 0.562 nan 8.190 nan 0.000 0.447 95 L N -0.520 120.715 121.223 0.021 0.000 2.012 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 95 L C 2.359 179.224 176.870 -0.008 0.000 1.073 95 L CA 2.147 56.993 54.840 0.010 0.000 0.748 95 L CB -0.613 41.480 42.059 0.057 0.000 0.891 95 L HN 0.167 nan 8.230 nan 0.000 0.431 96 M N -1.260 118.355 119.600 0.024 0.000 2.108 96 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 96 M C 2.319 178.638 176.300 0.031 0.000 1.066 96 M CA 1.978 57.301 55.300 0.039 0.000 1.107 96 M CB -1.183 31.449 32.600 0.052 0.000 1.356 96 M HN 0.486 nan 8.290 nan 0.000 0.406 97 M N -0.163 119.443 119.600 0.011 0.000 2.065 97 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 97 M C 2.055 178.317 176.300 -0.064 0.000 1.069 97 M CA 1.688 56.996 55.300 0.015 0.000 1.110 97 M CB -0.127 32.460 32.600 -0.022 0.000 1.328 97 M HN 0.050 nan 8.290 nan 0.000 0.405 98 V N 1.329 121.140 119.914 -0.173 0.000 2.282 98 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 98 V C 2.414 178.124 176.094 -0.639 0.000 1.057 98 V CA 2.076 64.128 62.300 -0.413 0.000 1.032 98 V CB -0.815 30.753 31.823 -0.424 0.000 0.645 98 V HN 0.552 nan 8.190 nan 0.000 0.447 99 L N -0.601 120.405 121.223 -0.362 0.000 2.042 99 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 99 L C 2.609 179.491 176.870 0.019 0.000 1.076 99 L CA 2.151 56.892 54.840 -0.165 0.000 0.749 99 L CB -0.981 41.117 42.059 0.065 0.000 0.893 99 L HN 0.475 nan 8.230 nan 0.000 0.432 100 H N 0.121 119.165 119.070 -0.045 0.000 2.319 100 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 100 H C 2.068 177.420 175.328 0.040 0.000 1.092 100 H CA 1.998 58.061 56.048 0.025 0.000 1.302 100 H CB -0.299 29.480 29.762 0.027 0.000 1.373 100 H HN 0.008 nan 8.280 nan 0.000 0.497 101 V N 0.493 120.294 119.914 -0.189 0.000 2.287 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 101 V C 2.456 178.643 176.094 0.155 0.000 1.053 101 V CA 2.038 64.239 62.300 -0.166 0.000 1.027 101 V CB -0.953 30.744 31.823 -0.210 0.000 0.646 101 V HN 0.435 nan 8.190 nan 0.000 0.447 102 F N -0.231 119.738 119.950 0.032 0.000 2.065 102 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 102 F C 2.878 178.716 175.800 0.062 0.000 1.112 102 F CA 1.775 59.815 58.000 0.066 0.000 1.212 102 F CB -0.356 38.656 39.000 0.021 0.000 0.975 102 F HN 0.045 nan 8.300 nan 0.000 0.476 103 R N 1.107 121.735 120.500 0.213 0.000 2.097 103 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 103 R C 2.123 178.452 176.300 0.048 0.000 1.135 103 R CA 2.127 58.260 56.100 0.054 0.000 0.934 103 R CB -0.946 29.376 30.300 0.038 0.000 0.846 103 R HN 0.151 nan 8.270 nan 0.000 0.431 104 V N 0.564 120.510 119.914 0.054 0.000 2.282 104 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 104 V C 2.212 178.524 176.094 0.363 0.000 1.057 104 V CA 2.225 64.622 62.300 0.162 0.000 1.032 104 V CB -0.843 31.091 31.823 0.184 0.000 0.645 104 V HN 0.417 nan 8.190 nan 0.000 0.447 105 Y N 0.397 120.907 120.300 0.350 0.000 2.181 105 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 105 Y C 1.880 177.935 175.900 0.257 0.000 1.146 105 Y CA 1.481 59.809 58.100 0.379 0.000 1.164 105 Y CB -0.134 38.492 38.460 0.277 0.000 0.982 105 Y HN 0.175 nan 8.280 nan 0.000 0.515 106 L N 0.683 121.999 121.223 0.155 0.000 2.718 106 L HA 0.080 4.420 4.340 -0.000 0.000 0.242 106 L C 0.590 177.442 176.870 -0.030 0.000 1.203 106 L CA 0.986 55.828 54.840 0.005 0.000 1.011 106 L CB -0.719 41.361 42.059 0.034 0.000 1.250 106 L HN 0.361 nan 8.230 nan 0.000 0.437 107 T N -6.487 108.044 114.554 -0.038 0.000 3.252 107 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 107 T C 1.278 175.908 174.700 -0.117 0.000 0.897 107 T CA 0.266 62.351 62.100 -0.026 0.000 0.905 107 T CB 0.761 69.656 68.868 0.045 0.000 1.202 107 T HN 0.219 nan 8.240 nan 0.000 0.592 108 G N 1.401 110.073 108.800 -0.214 0.000 2.233 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.270 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.270 108 G C 1.087 175.652 174.900 -0.559 0.000 1.011 108 G CA 0.201 44.960 45.100 -0.568 0.000 0.762 108 G HN 1.073 nan 8.290 nan 0.000 0.511 109 G N -0.094 108.608 108.800 -0.162 0.000 2.740 109 G HA2 0.200 4.160 3.960 -0.000 0.000 0.208 109 G HA3 0.200 4.160 3.960 -0.000 0.000 0.208 109 G C 1.086 175.995 174.900 0.016 0.000 1.148 109 G CA 1.255 46.334 45.100 -0.035 0.000 0.795 109 G HN 1.138 nan 8.290 nan 0.000 0.526 110 F N -0.745 119.206 119.950 0.001 0.000 2.720 110 F HA 0.538 5.065 4.527 -0.000 0.000 0.301 110 F C 0.859 176.596 175.800 -0.104 0.000 1.103 110 F CA -1.351 56.640 58.000 -0.015 0.000 1.291 110 F CB 0.167 39.018 39.000 -0.248 0.000 1.086 110 F HN -0.197 nan 8.300 nan 0.000 0.592 111 K N 2.219 122.133 120.400 -0.810 0.000 2.319 111 K HA 0.092 4.412 4.320 -0.000 0.000 0.265 111 K C 0.213 176.703 176.600 -0.184 0.000 1.000 111 K CA -0.628 55.375 56.287 -0.473 0.000 0.943 111 K CB 0.677 32.834 32.500 -0.572 0.000 0.950 111 K HN 0.142 nan 8.250 nan 0.000 0.485 112 R N 2.615 123.058 120.500 -0.095 0.000 2.560 112 R HA -0.110 4.230 4.340 -0.000 0.000 0.296 112 R C -2.067 174.204 176.300 -0.048 0.000 0.873 112 R CA -0.350 55.725 56.100 -0.042 0.000 1.140 112 R CB 0.030 30.311 30.300 -0.032 0.000 0.875 112 R HN 0.359 nan 8.270 nan 0.000 0.419 113 P HA 0.169 nan 4.420 nan 0.000 0.320 113 P C -0.527 176.794 177.300 0.034 0.000 1.421 113 P CA -0.153 62.955 63.100 0.013 0.000 0.868 113 P CB 0.256 31.968 31.700 0.020 0.000 2.140 114 R N -1.662 118.875 120.500 0.063 0.000 3.997 114 R HA -0.261 4.079 4.340 -0.000 0.000 0.431 114 R C 1.422 177.829 176.300 0.178 0.000 1.066 114 R CA 1.454 57.619 56.100 0.107 0.000 1.382 114 R CB -2.371 27.985 30.300 0.093 0.000 1.978 114 R HN 0.399 nan 8.270 nan 0.000 0.550 115 E N 0.898 121.188 120.200 0.151 0.000 2.130 115 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 115 E C 1.717 178.466 176.600 0.248 0.000 0.998 115 E CA 1.668 58.184 56.400 0.194 0.000 0.806 115 E CB -0.097 29.676 29.700 0.122 0.000 0.738 115 E HN 0.460 nan 8.360 nan 0.000 0.459 116 L N 0.372 121.709 121.223 0.191 0.000 2.156 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 116 L C 2.285 179.298 176.870 0.238 0.000 1.095 116 L CA 1.064 56.019 54.840 0.192 0.000 0.770 116 L CB -0.516 41.627 42.059 0.139 0.000 0.914 116 L HN 0.185 nan 8.230 nan 0.000 0.439 117 T N -0.819 113.877 114.554 0.236 0.000 2.759 117 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 117 T C 1.480 176.418 174.700 0.397 0.000 1.042 117 T CA 1.347 63.596 62.100 0.248 0.000 1.140 117 T CB -0.271 68.676 68.868 0.132 0.000 0.864 117 T HN 0.528 nan 8.240 nan 0.000 0.455 118 W N 1.684 123.102 121.300 0.196 0.000 2.407 118 W HA -0.100 4.560 4.660 -0.000 0.000 0.305 118 W C 1.802 178.391 176.519 0.118 0.000 1.196 118 W CA 0.481 57.935 57.345 0.182 0.000 1.311 118 W CB -0.690 28.874 29.460 0.174 0.000 1.135 118 W HN 0.049 nan 8.180 nan 0.000 0.514 119 V N 2.128 122.256 119.914 0.356 0.000 2.255 119 V HA -0.386 3.734 4.120 -0.000 0.000 0.247 119 V C 2.752 178.871 176.094 0.040 0.000 1.051 119 V CA 3.316 65.727 62.300 0.184 0.000 1.018 119 V CB -1.592 30.347 31.823 0.195 0.000 0.641 119 V HN 0.369 nan 8.190 nan 0.000 0.445 120 T N -1.102 113.526 114.554 0.124 0.000 2.720 120 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 120 T C 1.996 176.623 174.700 -0.121 0.000 1.037 120 T CA 1.682 63.842 62.100 0.099 0.000 1.144 120 T CB -1.137 67.886 68.868 0.260 0.000 0.864 120 T HN 0.500 nan 8.240 nan 0.000 0.444 121 G N 1.416 110.145 108.800 -0.119 0.000 2.491 121 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 121 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 121 G C 1.695 176.365 174.900 -0.384 0.000 1.180 121 G CA 1.232 46.112 45.100 -0.368 0.000 0.774 121 G HN 0.498 nan 8.290 nan 0.000 0.562 122 V N 1.148 120.820 119.914 -0.403 0.000 2.392 122 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 122 V C 2.792 178.698 176.094 -0.313 0.000 1.059 122 V CA 1.682 63.760 62.300 -0.370 0.000 1.051 122 V CB -0.417 31.217 31.823 -0.316 0.000 0.658 122 V HN 0.417 nan 8.190 nan 0.000 0.455 123 I N -0.800 119.558 120.570 -0.354 0.000 2.142 123 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 123 I C 2.541 178.384 176.117 -0.457 0.000 1.078 123 I CA 1.962 62.973 61.300 -0.482 0.000 1.343 123 I CB -0.317 37.166 38.000 -0.862 0.000 1.046 123 I HN 0.256 nan 8.210 nan 0.000 0.405 124 M N 0.248 119.588 119.600 -0.432 0.000 2.144 124 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 124 M C 2.489 178.643 176.300 -0.244 0.000 1.067 124 M CA 2.037 57.137 55.300 -0.332 0.000 1.095 124 M CB -0.561 31.826 32.600 -0.356 0.000 1.365 124 M HN 0.353 nan 8.290 nan 0.000 0.406 125 A N -0.164 122.506 122.820 -0.250 0.000 1.908 125 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 125 A C 2.232 179.730 177.584 -0.144 0.000 1.181 125 A CA 1.851 53.777 52.037 -0.186 0.000 0.627 125 A CB -0.983 17.887 19.000 -0.217 0.000 0.818 125 A HN 0.321 nan 8.150 nan 0.000 0.445 126 V N -0.807 118.999 119.914 -0.179 0.000 2.358 126 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 126 V C 2.664 178.679 176.094 -0.132 0.000 1.047 126 V CA 1.899 64.110 62.300 -0.147 0.000 1.035 126 V CB -1.221 30.497 31.823 -0.175 0.000 0.658 126 V HN 0.719 nan 8.190 nan 0.000 0.452 127 C N -0.062 119.136 119.300 -0.170 0.000 2.413 127 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 127 C C 2.987 177.977 174.990 -0.001 0.000 1.228 127 C CA 1.784 60.705 59.018 -0.161 0.000 1.731 127 C CB -1.417 26.225 27.740 -0.163 0.000 2.042 127 C HN 0.632 nan 8.230 nan 0.000 0.468 128 T N 0.882 115.492 114.554 0.094 0.000 2.580 128 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 128 T C 1.803 176.613 174.700 0.183 0.000 1.063 128 T CA 1.977 64.211 62.100 0.222 0.000 1.170 128 T CB -0.614 68.293 68.868 0.065 0.000 0.863 128 T HN 0.335 nan 8.240 nan 0.000 0.418 129 V N 1.409 121.365 119.914 0.069 0.000 2.380 129 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 129 V C 2.701 178.845 176.094 0.083 0.000 1.063 129 V CA 1.987 64.327 62.300 0.066 0.000 1.055 129 V CB -0.744 31.088 31.823 0.014 0.000 0.657 129 V HN 0.477 nan 8.190 nan 0.000 0.455 130 S N -0.785 114.931 115.700 0.026 0.000 2.368 130 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 130 S C 1.740 176.362 174.600 0.038 0.000 1.029 130 S CA 1.460 59.643 58.200 -0.029 0.000 0.988 130 S CB -0.441 62.665 63.200 -0.157 0.000 0.838 130 S HN 0.566 nan 8.310 nan 0.000 0.462 131 F N 1.983 121.953 119.950 0.033 0.000 2.091 131 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 131 F C 2.721 178.631 175.800 0.184 0.000 1.103 131 F CA 1.081 59.138 58.000 0.093 0.000 1.228 131 F CB -0.923 38.088 39.000 0.018 0.000 0.984 131 F HN 0.322 nan 8.300 nan 0.000 0.477 132 G N -0.221 108.773 108.800 0.324 0.000 2.491 132 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 132 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 132 G C 1.709 176.773 174.900 0.273 0.000 1.180 132 G CA 1.392 46.629 45.100 0.229 0.000 0.774 132 G HN 0.257 nan 8.290 nan 0.000 0.562 133 V N 1.708 121.777 119.914 0.260 0.000 2.261 133 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 133 V C 3.359 179.642 176.094 0.315 0.000 1.047 133 V CA 2.584 65.056 62.300 0.286 0.000 1.015 133 V CB -1.199 30.751 31.823 0.212 0.000 0.642 133 V HN 0.659 nan 8.190 nan 0.000 0.446 134 T N -1.074 113.621 114.554 0.234 0.000 2.788 134 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 134 T C 1.974 176.766 174.700 0.155 0.000 1.044 134 T CA 1.469 63.721 62.100 0.254 0.000 1.139 134 T CB -0.957 67.934 68.868 0.039 0.000 0.867 134 T HN 0.498 nan 8.240 nan 0.000 0.454 135 G N 0.440 109.228 108.800 -0.021 0.000 2.459 135 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 135 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 135 G C 1.262 176.055 174.900 -0.179 0.000 1.183 135 G CA 0.660 45.504 45.100 -0.428 0.000 0.776 135 G HN 0.609 nan 8.290 nan 0.000 0.552 136 Y N 1.724 122.062 120.300 0.063 0.000 2.465 136 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 136 Y C 3.171 179.143 175.900 0.121 0.000 1.150 136 Y CA 1.083 59.233 58.100 0.083 0.000 1.293 136 Y CB 0.156 38.668 38.460 0.087 0.000 0.977 136 Y HN 0.381 nan 8.280 nan 0.000 0.556 137 S N -0.566 115.311 115.700 0.295 0.000 2.446 137 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 137 S C 1.760 176.595 174.600 0.392 0.000 1.016 137 S CA 0.356 58.745 58.200 0.315 0.000 0.943 137 S CB -0.681 62.715 63.200 0.325 0.000 0.786 137 S HN 0.478 nan 8.310 nan 0.000 0.508 138 L N 1.951 123.318 121.223 0.240 0.000 2.013 138 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 138 L C -0.385 176.685 176.870 0.333 0.000 1.073 138 L CA 1.587 56.533 54.840 0.178 0.000 0.753 138 L CB -1.916 39.995 42.059 -0.246 0.000 0.890 138 L HN 0.343 nan 8.230 nan 0.000 0.432 139 P HA -0.237 nan 4.420 nan 0.000 0.237 139 P C 0.344 177.986 177.300 0.570 0.000 1.178 139 P CA 0.579 63.890 63.100 0.352 0.000 0.766 139 P CB -0.133 31.679 31.700 0.187 0.000 0.876 140 W N 2.009 123.464 121.300 0.259 0.000 5.563 140 W HA -0.129 4.531 4.660 -0.000 0.000 0.396 140 W C -0.815 175.871 176.519 0.277 0.000 1.519 140 W CA 0.545 58.036 57.345 0.244 0.000 0.953 140 W CB -1.368 28.215 29.460 0.204 0.000 2.691 140 W HN 0.213 nan 8.180 nan 0.000 1.444 141 D N 0.107 120.686 120.400 0.298 0.000 2.385 141 D HA 0.114 4.754 4.640 -0.000 0.000 0.254 141 D C 1.194 177.524 176.300 0.051 0.000 1.053 141 D CA -0.267 53.870 54.000 0.228 0.000 0.992 141 D CB 0.762 41.794 40.800 0.386 0.000 1.145 141 D HN -0.001 nan 8.370 nan 0.000 0.523 142 Q N 0.128 119.949 119.800 0.035 0.000 2.082 142 Q HA -0.155 4.185 4.340 -0.000 0.000 0.211 142 Q C 2.132 178.280 176.000 0.246 0.000 1.002 142 Q CA 1.569 57.441 55.803 0.115 0.000 0.868 142 Q CB -0.616 28.188 28.738 0.110 0.000 0.931 142 Q HN 0.501 nan 8.270 nan 0.000 0.414 143 V N 0.100 120.113 119.914 0.165 0.000 2.216 143 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 143 V C 2.397 178.569 176.094 0.130 0.000 1.044 143 V CA 2.127 64.511 62.300 0.141 0.000 0.995 143 V CB -1.445 30.407 31.823 0.049 0.000 0.633 143 V HN 0.546 nan 8.190 nan 0.000 0.446 144 G N -1.714 107.158 108.800 0.120 0.000 2.503 144 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.221 144 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.221 144 G C 1.493 176.398 174.900 0.008 0.000 1.131 144 G CA 1.605 46.783 45.100 0.130 0.000 0.756 144 G HN 0.595 nan 8.290 nan 0.000 0.572 145 Y N 0.087 120.230 120.300 -0.262 0.000 2.060 145 Y HA -0.177 4.373 4.550 -0.000 0.000 0.276 145 Y C 2.729 178.335 175.900 -0.491 0.000 1.127 145 Y CA 2.012 59.737 58.100 -0.625 0.000 1.104 145 Y CB -0.492 37.400 38.460 -0.947 0.000 0.983 145 Y HN 0.242 nan 8.280 nan 0.000 0.483 146 W N 0.337 121.703 121.300 0.108 0.000 2.331 146 W HA -0.269 4.391 4.660 -0.000 0.000 0.291 146 W C 2.660 179.134 176.519 -0.074 0.000 1.214 146 W CA 1.801 59.166 57.345 0.032 0.000 1.228 146 W CB -0.793 28.706 29.460 0.066 0.000 1.135 146 W HN 0.270 nan 8.180 nan 0.000 0.537 147 A N -0.063 122.824 122.820 0.111 0.000 1.883 147 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 147 A C 2.034 179.617 177.584 -0.001 0.000 1.186 147 A CA 2.305 54.383 52.037 0.069 0.000 0.624 147 A CB -1.205 17.839 19.000 0.073 0.000 0.822 147 A HN 0.088 nan 8.150 nan 0.000 0.444 148 V N 0.455 120.292 119.914 -0.129 0.000 2.255 148 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 148 V C 2.595 178.540 176.094 -0.249 0.000 1.051 148 V CA 2.618 64.777 62.300 -0.234 0.000 1.018 148 V CB -0.723 30.792 31.823 -0.513 0.000 0.641 148 V HN 0.680 nan 8.190 nan 0.000 0.445 149 K N 0.544 120.711 120.400 -0.389 0.000 2.015 149 K HA -0.219 4.101 4.320 -0.000 0.000 0.216 149 K C 1.776 178.341 176.600 -0.058 0.000 1.052 149 K CA 2.135 58.259 56.287 -0.272 0.000 0.937 149 K CB -0.769 31.554 32.500 -0.295 0.000 0.719 149 K HN 0.464 nan 8.250 nan 0.000 0.446 150 I N -0.306 120.280 120.570 0.028 0.000 2.072 150 I HA -0.311 3.859 4.170 -0.000 0.000 0.235 150 I C 2.185 178.329 176.117 0.044 0.000 1.058 150 I CA 1.466 62.803 61.300 0.061 0.000 1.320 150 I CB -0.497 37.555 38.000 0.086 0.000 1.047 150 I HN -0.013 nan 8.210 nan 0.000 0.397 151 V N 0.237 120.183 119.914 0.053 0.000 2.220 151 V HA -0.417 3.703 4.120 -0.000 0.000 0.250 151 V C 2.513 178.649 176.094 0.071 0.000 1.056 151 V CA 2.769 65.112 62.300 0.071 0.000 1.016 151 V CB -1.113 30.777 31.823 0.112 0.000 0.639 151 V HN 0.538 nan 8.190 nan 0.000 0.446 152 T N -0.560 114.039 114.554 0.075 0.000 2.848 152 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 152 T C 1.614 176.337 174.700 0.037 0.000 1.081 152 T CA 1.768 63.912 62.100 0.074 0.000 1.125 152 T CB -0.480 68.398 68.868 0.017 0.000 0.848 152 T HN 0.688 nan 8.240 nan 0.000 0.503 153 G N 0.051 108.867 108.800 0.026 0.000 2.408 153 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 153 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 153 G C 1.608 176.528 174.900 0.034 0.000 1.177 153 G CA 0.666 45.782 45.100 0.026 0.000 0.802 153 G HN 0.430 nan 8.290 nan 0.000 0.533 154 V N 2.303 122.239 119.914 0.037 0.000 2.295 154 V HA -0.276 3.844 4.120 -0.000 0.000 0.262 154 V C 0.463 176.576 176.094 0.033 0.000 1.098 154 V CA 2.761 65.082 62.300 0.034 0.000 1.095 154 V CB -1.417 30.427 31.823 0.035 0.000 0.704 154 V HN 0.329 nan 8.190 nan 0.000 0.454 155 P HA -0.155 nan 4.420 nan 0.000 0.218 155 P C 1.272 178.597 177.300 0.041 0.000 1.146 155 P CA 1.662 64.784 63.100 0.037 0.000 0.813 155 P CB -0.258 31.465 31.700 0.039 0.000 0.778 156 D N -0.353 120.070 120.400 0.039 0.000 2.354 156 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 156 D C 1.516 177.837 176.300 0.036 0.000 0.970 156 D CA 1.110 55.134 54.000 0.041 0.000 0.905 156 D CB -0.525 40.297 40.800 0.037 0.000 0.903 156 D HN 0.128 nan 8.370 nan 0.000 0.508 157 A N 0.662 123.502 122.820 0.032 0.000 2.067 157 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 157 A C 1.557 179.158 177.584 0.028 0.000 1.158 157 A CA 0.084 52.138 52.037 0.028 0.000 0.661 157 A CB -0.419 18.596 19.000 0.024 0.000 0.801 157 A HN 0.293 nan 8.150 nan 0.000 0.452 158 I N 2.124 122.713 120.570 0.033 0.000 2.441 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 158 I C -1.980 174.158 176.117 0.034 0.000 1.049 158 I CA -2.074 59.246 61.300 0.033 0.000 1.381 158 I CB 1.077 39.100 38.000 0.039 0.000 1.409 158 I HN 0.129 nan 8.210 nan 0.000 0.523 159 P HA 0.104 nan 4.420 nan 0.000 0.271 159 P C 0.639 177.954 177.300 0.026 0.000 1.216 159 P CA 0.475 63.590 63.100 0.025 0.000 0.776 159 P CB 1.250 32.960 31.700 0.017 0.000 0.881 160 G N 2.572 111.387 108.800 0.025 0.000 3.879 160 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.318 160 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.318 160 G C 1.104 176.029 174.900 0.041 0.000 1.344 160 G CA 0.738 45.850 45.100 0.020 0.000 1.024 160 G HN 0.358 nan 8.290 nan 0.000 0.681 161 V N 2.136 122.076 119.914 0.043 0.000 2.453 161 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 161 V C 3.246 179.432 176.094 0.153 0.000 1.068 161 V CA 2.884 65.242 62.300 0.097 0.000 1.070 161 V CB -1.905 29.971 31.823 0.088 0.000 0.664 161 V HN 1.563 nan 8.190 nan 0.000 0.461 162 G N 1.207 110.066 108.800 0.098 0.000 2.766 162 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.222 162 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.222 162 G C 1.608 176.568 174.900 0.101 0.000 1.225 162 G CA 1.602 46.754 45.100 0.087 0.000 0.784 162 G HN 0.667 nan 8.290 nan 0.000 0.631 163 G N -0.001 108.862 108.800 0.104 0.000 2.440 163 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 163 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 163 G C 1.670 176.651 174.900 0.135 0.000 1.154 163 G CA 1.088 46.249 45.100 0.101 0.000 0.767 163 G HN 0.371 nan 8.290 nan 0.000 0.552 164 F N 1.621 121.583 119.950 0.019 0.000 2.091 164 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 164 F C 2.510 178.324 175.800 0.024 0.000 1.103 164 F CA 1.352 59.364 58.000 0.019 0.000 1.228 164 F CB -0.265 38.745 39.000 0.017 0.000 0.984 164 F HN 0.136 nan 8.300 nan 0.000 0.477 165 I N -0.890 119.714 120.570 0.058 0.000 2.142 165 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 165 I C 2.302 178.384 176.117 -0.058 0.000 1.078 165 I CA 1.332 62.610 61.300 -0.036 0.000 1.343 165 I CB -0.856 37.176 38.000 0.052 0.000 1.046 165 I HN -0.054 nan 8.210 nan 0.000 0.405 166 V N 0.780 120.689 119.914 -0.007 0.000 2.324 166 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 166 V C 2.370 178.446 176.094 -0.031 0.000 1.060 166 V CA 2.011 64.310 62.300 -0.003 0.000 1.042 166 V CB -0.722 31.110 31.823 0.015 0.000 0.650 166 V HN 0.455 nan 8.190 nan 0.000 0.450 167 E N -0.408 119.751 120.200 -0.067 0.000 2.150 167 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 167 E C 2.234 178.756 176.600 -0.131 0.000 0.985 167 E CA 0.888 57.236 56.400 -0.087 0.000 0.814 167 E CB -0.097 29.550 29.700 -0.089 0.000 0.752 167 E HN 0.539 nan 8.360 nan 0.000 0.466 168 L N 0.469 121.562 121.223 -0.217 0.000 2.056 168 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 168 L C 2.362 179.196 176.870 -0.059 0.000 1.078 168 L CA 0.820 55.538 54.840 -0.203 0.000 0.749 168 L CB -0.260 41.625 42.059 -0.291 0.000 0.901 168 L HN 0.185 nan 8.230 nan 0.000 0.433 169 L N -0.637 120.579 121.223 -0.011 0.000 2.217 169 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 169 L C 2.264 179.226 176.870 0.154 0.000 1.107 169 L CA 1.086 55.993 54.840 0.112 0.000 0.783 169 L CB -0.275 41.865 42.059 0.135 0.000 0.919 169 L HN 0.234 nan 8.230 nan 0.000 0.442 170 R N -0.474 120.053 120.500 0.045 0.000 2.362 170 R HA 0.195 4.535 4.340 -0.000 0.000 0.227 170 R C 1.126 177.428 176.300 0.003 0.000 0.905 170 R CA 0.526 56.630 56.100 0.008 0.000 1.067 170 R CB 0.534 30.815 30.300 -0.031 0.000 1.078 170 R HN 0.313 nan 8.270 nan 0.000 0.516 171 G N 0.999 109.800 108.800 0.000 0.000 2.225 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 171 G C 0.312 175.202 174.900 -0.017 0.000 1.024 171 G CA 0.304 45.398 45.100 -0.010 0.000 0.784 171 G HN 0.748 nan 8.290 nan 0.000 0.507 172 G N -2.968 105.818 108.800 -0.023 0.000 2.362 172 G HA2 0.437 4.397 3.960 -0.000 0.000 0.288 172 G HA3 0.437 4.397 3.960 -0.000 0.000 0.288 172 G C -0.703 174.191 174.900 -0.011 0.000 1.305 172 G CA -0.023 45.068 45.100 -0.014 0.000 0.910 172 G HN 1.252 nan 8.290 nan 0.000 0.518 173 V N 1.592 121.506 119.914 -0.000 0.000 2.488 173 V HA 0.616 4.736 4.120 -0.000 0.000 0.277 173 V C 1.220 177.313 176.094 -0.000 0.000 1.046 173 V CA 1.448 63.750 62.300 0.004 0.000 0.986 173 V CB 0.289 32.120 31.823 0.013 0.000 0.989 173 V HN 2.620 nan 8.190 nan 0.000 0.475 174 G N 3.818 112.612 108.800 -0.010 0.000 2.716 174 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 174 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 174 G C -0.753 174.122 174.900 -0.041 0.000 1.337 174 G CA -0.624 44.464 45.100 -0.020 0.000 0.829 174 G HN 0.861 nan 8.290 nan 0.000 0.599 175 V N 2.648 122.511 119.914 -0.086 0.000 2.405 175 V HA 0.644 4.764 4.120 -0.000 0.000 0.264 175 V C 1.304 177.432 176.094 0.057 0.000 1.048 175 V CA 1.229 63.456 62.300 -0.122 0.000 0.966 175 V CB 0.341 31.906 31.823 -0.430 0.000 1.015 175 V HN 1.614 nan 8.190 nan 0.000 0.477 176 G N 3.093 111.951 108.800 0.096 0.000 3.135 176 G HA2 0.412 4.372 3.960 -0.000 0.000 0.278 176 G HA3 0.412 4.372 3.960 -0.000 0.000 0.278 176 G C 0.245 175.163 174.900 0.030 0.000 1.302 176 G CA -0.047 45.143 45.100 0.151 0.000 0.880 176 G HN 0.428 nan 8.290 nan 0.000 0.574 177 Q N -0.313 119.447 119.800 -0.068 0.000 2.077 177 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 177 Q C 2.632 178.547 176.000 -0.142 0.000 0.989 177 Q CA 3.343 59.024 55.803 -0.204 0.000 0.853 177 Q CB -0.776 27.872 28.738 -0.150 0.000 0.907 177 Q HN 0.697 nan 8.270 nan 0.000 0.418 178 A N -0.634 122.148 122.820 -0.063 0.000 1.927 178 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 178 A C 2.308 179.892 177.584 -0.000 0.000 1.185 178 A CA 2.276 54.297 52.037 -0.025 0.000 0.639 178 A CB -1.261 17.732 19.000 -0.011 0.000 0.820 178 A HN 0.585 nan 8.150 nan 0.000 0.451 179 T N -0.078 114.463 114.554 -0.022 0.000 2.708 179 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 179 T C 1.840 176.533 174.700 -0.012 0.000 1.037 179 T CA 1.470 63.550 62.100 -0.032 0.000 1.146 179 T CB -0.429 68.369 68.868 -0.118 0.000 0.865 179 T HN 0.347 nan 8.240 nan 0.000 0.435 180 L N 1.258 122.409 121.223 -0.120 0.000 2.012 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 180 L C 2.449 179.366 176.870 0.079 0.000 1.073 180 L CA 1.911 56.671 54.840 -0.134 0.000 0.748 180 L CB -1.322 40.374 42.059 -0.604 0.000 0.891 180 L HN 0.204 nan 8.230 nan 0.000 0.431 181 T N -0.132 114.439 114.554 0.030 0.000 2.622 181 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 181 T C 1.950 176.768 174.700 0.197 0.000 1.047 181 T CA 1.843 64.005 62.100 0.104 0.000 1.159 181 T CB -0.276 68.613 68.868 0.035 0.000 0.863 181 T HN 0.377 nan 8.240 nan 0.000 0.422 182 R N 0.050 120.663 120.500 0.188 0.000 2.091 182 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 182 R C 2.302 178.770 176.300 0.280 0.000 1.136 182 R CA 1.356 57.579 56.100 0.204 0.000 0.959 182 R CB -0.653 29.770 30.300 0.204 0.000 0.856 182 R HN 0.305 nan 8.270 nan 0.000 0.437 183 F N -0.022 119.995 119.950 0.112 0.000 2.126 183 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 183 F C 2.367 178.300 175.800 0.221 0.000 1.096 183 F CA 1.020 59.108 58.000 0.148 0.000 1.255 183 F CB -0.832 38.262 39.000 0.156 0.000 0.997 183 F HN 0.019 nan 8.300 nan 0.000 0.479 184 Y N 0.007 120.473 120.300 0.276 0.000 2.145 184 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 184 Y C 2.799 178.829 175.900 0.217 0.000 1.145 184 Y CA 1.532 59.776 58.100 0.239 0.000 1.148 184 Y CB -1.043 37.558 38.460 0.235 0.000 0.981 184 Y HN 0.026 nan 8.280 nan 0.000 0.507 185 S N -0.244 115.528 115.700 0.120 0.000 2.370 185 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 185 S C 2.151 176.783 174.600 0.054 0.000 1.033 185 S CA 1.618 59.841 58.200 0.038 0.000 1.011 185 S CB -0.576 62.655 63.200 0.052 0.000 0.852 185 S HN 0.510 nan 8.310 nan 0.000 0.457 186 L N -0.033 121.201 121.223 0.018 0.000 2.017 186 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 186 L C 2.541 179.363 176.870 -0.079 0.000 1.073 186 L CA 1.992 56.789 54.840 -0.072 0.000 0.745 186 L CB -0.698 41.228 42.059 -0.221 0.000 0.894 186 L HN 0.455 nan 8.230 nan 0.000 0.432 187 H N -0.032 118.985 119.070 -0.087 0.000 2.357 187 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 187 H C 2.076 177.454 175.328 0.084 0.000 1.082 187 H CA 1.980 58.036 56.048 0.015 0.000 1.342 187 H CB 0.198 30.033 29.762 0.121 0.000 1.389 187 H HN 0.314 nan 8.280 nan 0.000 0.511 188 T N -3.297 111.259 114.554 0.004 0.000 3.069 188 T HA 0.077 4.426 4.350 -0.000 0.000 0.252 188 T C 1.068 175.797 174.700 0.047 0.000 1.053 188 T CA 0.098 62.173 62.100 -0.041 0.000 0.964 188 T CB 0.023 68.725 68.868 -0.278 0.000 1.005 188 T HN 0.286 nan 8.240 nan 0.000 0.532 189 F N 0.225 120.122 119.950 -0.087 0.000 2.212 189 F HA 0.377 4.904 4.527 -0.000 0.000 0.262 189 F C 1.726 177.500 175.800 -0.043 0.000 0.906 189 F CA -0.099 57.870 58.000 -0.051 0.000 1.127 189 F CB 0.101 39.067 39.000 -0.057 0.000 1.178 189 F HN -0.097 nan 8.300 nan 0.000 0.779 190 V N 1.769 121.715 119.914 0.054 0.000 2.221 190 V HA -0.275 3.845 4.120 -0.000 0.000 0.242 190 V C 2.300 178.287 176.094 -0.179 0.000 1.041 190 V CA 2.257 64.530 62.300 -0.046 0.000 0.995 190 V CB -0.970 30.855 31.823 0.002 0.000 0.635 190 V HN 0.334 nan 8.190 nan 0.000 0.448 191 L N -0.029 121.009 121.223 -0.307 0.000 2.021 191 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 191 L C 0.066 176.774 176.870 -0.270 0.000 1.074 191 L CA 2.132 56.615 54.840 -0.595 0.000 0.760 191 L CB -1.936 39.273 42.059 -1.416 0.000 0.889 191 L HN 0.371 nan 8.230 nan 0.000 0.433 192 P HA -0.203 nan 4.420 nan 0.000 0.213 192 P C 1.918 179.285 177.300 0.111 0.000 1.170 192 P CA 1.114 64.422 63.100 0.347 0.000 0.893 192 P CB -0.007 31.796 31.700 0.172 0.000 0.784 193 L N -0.571 120.589 121.223 -0.104 0.000 1.963 193 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 193 L C 2.301 179.132 176.870 -0.065 0.000 1.076 193 L CA 2.177 56.922 54.840 -0.159 0.000 0.772 193 L CB -1.435 40.429 42.059 -0.325 0.000 0.892 193 L HN 0.002 nan 8.230 nan 0.000 0.435 194 L N -0.823 120.373 121.223 -0.046 0.000 1.971 194 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 194 L C 2.508 179.452 176.870 0.124 0.000 1.072 194 L CA 2.268 57.137 54.840 0.049 0.000 0.758 194 L CB -0.797 41.281 42.059 0.033 0.000 0.889 194 L HN 0.342 nan 8.230 nan 0.000 0.433 195 T N -0.282 114.306 114.554 0.057 0.000 2.635 195 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 195 T C 1.904 176.562 174.700 -0.069 0.000 1.040 195 T CA 1.535 63.635 62.100 -0.001 0.000 1.156 195 T CB -0.423 68.470 68.868 0.040 0.000 0.863 195 T HN 0.508 nan 8.240 nan 0.000 0.430 196 A N 0.894 123.712 122.820 -0.003 0.000 1.892 196 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 196 A C 2.616 180.147 177.584 -0.089 0.000 1.188 196 A CA 1.898 53.929 52.037 -0.010 0.000 0.631 196 A CB -1.207 17.832 19.000 0.066 0.000 0.822 196 A HN 0.364 nan 8.150 nan 0.000 0.447 197 V N -1.355 118.502 119.914 -0.096 0.000 2.233 197 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 197 V C 2.334 178.264 176.094 -0.273 0.000 1.050 197 V CA 2.327 64.504 62.300 -0.205 0.000 1.010 197 V CB -1.006 30.637 31.823 -0.300 0.000 0.637 197 V HN 0.588 nan 8.190 nan 0.000 0.444 198 F N -1.055 118.796 119.950 -0.166 0.000 2.171 198 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 198 F C 2.430 178.063 175.800 -0.278 0.000 1.090 198 F CA 1.941 59.831 58.000 -0.183 0.000 1.293 198 F CB -0.452 38.438 39.000 -0.183 0.000 1.013 198 F HN 0.052 nan 8.300 nan 0.000 0.486 199 M N -0.274 119.186 119.600 -0.234 0.000 2.159 199 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 199 M C 2.269 178.088 176.300 -0.800 0.000 1.063 199 M CA 1.484 56.404 55.300 -0.633 0.000 1.110 199 M CB -0.251 31.959 32.600 -0.649 0.000 1.374 199 M HN 0.268 nan 8.290 nan 0.000 0.411 200 L N -0.075 120.898 121.223 -0.417 0.000 2.046 200 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 200 L C 2.263 179.058 176.870 -0.124 0.000 1.077 200 L CA 1.617 56.318 54.840 -0.233 0.000 0.747 200 L CB -0.248 41.738 42.059 -0.122 0.000 0.896 200 L HN 0.443 nan 8.230 nan 0.000 0.432 201 M N -1.567 117.966 119.600 -0.112 0.000 2.086 201 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 201 M C 2.217 178.559 176.300 0.071 0.000 1.067 201 M CA 1.715 57.004 55.300 -0.019 0.000 1.116 201 M CB -0.822 31.765 32.600 -0.021 0.000 1.348 201 M HN 0.287 nan 8.290 nan 0.000 0.407 202 H N 0.632 119.661 119.070 -0.069 0.000 2.252 202 H HA -0.204 4.352 4.556 -0.000 0.000 0.292 202 H C 1.694 177.123 175.328 0.168 0.000 1.082 202 H CA 2.547 58.605 56.048 0.016 0.000 1.229 202 H CB -0.241 29.462 29.762 -0.099 0.000 1.353 202 H HN 0.188 nan 8.280 nan 0.000 0.488 203 F N 0.250 120.223 119.950 0.039 0.000 2.043 203 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 203 F C 2.797 178.570 175.800 -0.046 0.000 1.121 203 F CA 1.089 59.053 58.000 -0.060 0.000 1.199 203 F CB -1.449 37.485 39.000 -0.110 0.000 0.968 203 F HN 0.177 nan 8.300 nan 0.000 0.478 204 L N -0.701 120.628 121.223 0.176 0.000 1.997 204 L HA -0.324 4.016 4.340 -0.000 0.000 0.216 204 L C 2.607 179.517 176.870 0.066 0.000 1.074 204 L CA 1.765 56.658 54.840 0.090 0.000 0.763 204 L CB -0.645 41.447 42.059 0.054 0.000 0.890 204 L HN 0.176 nan 8.230 nan 0.000 0.434 205 M N -0.797 118.842 119.600 0.065 0.000 2.086 205 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 205 M C 2.292 178.614 176.300 0.038 0.000 1.067 205 M CA 1.851 57.181 55.300 0.050 0.000 1.116 205 M CB -0.469 32.166 32.600 0.058 0.000 1.348 205 M HN 0.194 nan 8.290 nan 0.000 0.407 206 I N -0.377 120.209 120.570 0.026 0.000 2.208 206 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 206 I C 2.725 178.855 176.117 0.022 0.000 1.097 206 I CA 1.454 62.760 61.300 0.010 0.000 1.363 206 I CB -0.487 37.505 38.000 -0.013 0.000 1.051 206 I HN 0.302 nan 8.210 nan 0.000 0.413 207 R N 1.095 121.610 120.500 0.025 0.000 2.092 207 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 207 R C 2.347 178.662 176.300 0.024 0.000 1.119 207 R CA 1.544 57.654 56.100 0.017 0.000 0.970 207 R CB -0.076 30.233 30.300 0.016 0.000 0.864 207 R HN 0.223 nan 8.270 nan 0.000 0.440 208 K N 0.201 120.619 120.400 0.030 0.000 2.025 208 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 208 K C 1.760 178.378 176.600 0.030 0.000 1.049 208 K CA 1.701 58.005 56.287 0.029 0.000 0.933 208 K CB 0.147 32.665 32.500 0.030 0.000 0.714 208 K HN 0.288 nan 8.250 nan 0.000 0.438 209 Q N -0.376 119.444 119.800 0.033 0.000 2.392 209 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 209 Q C 0.467 176.492 176.000 0.042 0.000 0.917 209 Q CA 0.193 56.017 55.803 0.035 0.000 0.939 209 Q CB 0.862 29.622 28.738 0.037 0.000 1.063 209 Q HN 0.451 nan 8.270 nan 0.000 0.516 210 G N 1.843 110.669 108.800 0.042 0.000 2.888 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.441 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.441 210 G C -0.406 174.538 174.900 0.073 0.000 1.461 210 G CA -0.480 44.651 45.100 0.052 0.000 0.897 210 G HN 0.222 nan 8.290 nan 0.000 0.547 211 I N 0.882 121.510 120.570 0.095 0.000 3.112 211 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 211 I C 1.686 177.907 176.117 0.174 0.000 1.227 211 I CA 0.969 62.361 61.300 0.154 0.000 1.369 211 I CB 1.004 39.112 38.000 0.180 0.000 1.376 211 I HN 1.372 nan 8.210 nan 0.000 0.608 212 S N 4.186 120.009 115.700 0.205 0.000 2.617 212 S HA 0.515 4.985 4.470 -0.000 0.000 0.255 212 S C 0.440 175.142 174.600 0.169 0.000 1.318 212 S CA -0.267 58.015 58.200 0.138 0.000 0.978 212 S CB 0.181 63.438 63.200 0.094 0.000 0.961 212 S HN 0.944 nan 8.310 nan 0.000 0.582 213 G N 0.094 108.892 108.800 -0.004 0.000 2.563 213 G HA2 0.538 4.498 3.960 -0.000 0.000 0.283 213 G HA3 0.538 4.498 3.960 -0.000 0.000 0.283 213 G C -2.634 171.843 174.900 -0.704 0.000 1.309 213 G CA -1.674 43.306 45.100 -0.200 0.000 1.022 213 G HN 0.698 nan 8.290 nan 0.000 0.501 214 P HA 0.298 nan 4.420 nan 0.000 0.275 214 P C 0.059 177.171 177.300 -0.312 0.000 1.228 214 P CA 0.006 62.581 63.100 -0.876 0.000 0.786 214 P CB 1.476 32.927 31.700 -0.414 0.000 0.927 215 L N 0.000 121.140 121.223 -0.139 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 215 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502