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 2wgp_1_B DATA FIRST_RESID 25 DATA SEQUENCE GGIAQITSSL FLGRGSVASN RHLLQARGIT CIVNATIEIP NFNWPQFEYV DATA SEQUENCE KVPLADMPHA PIGLYFDTVA DKIHSVSRKH GATLVHCAAG VSRSATLCIA DATA SEQUENCE YLMKFHNVCL LEAYNWVKAR RPVIRPNVGF WRQLIDYERQ LFGKSTVKMV DATA SEQUENCE QTPYGIVPDV YEKESRH 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.910 174.900 0.016 0.000 0.946 25 G CA 0.000 45.111 45.100 0.017 0.000 0.502 26 G N -0.153 108.662 108.800 0.025 0.000 2.157 26 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.248 26 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.248 26 G C 0.084 175.003 174.900 0.032 0.000 0.979 26 G CA 0.829 45.945 45.100 0.026 0.000 0.650 26 G HN 1.522 nan 8.290 nan 0.000 0.529 27 I N -0.011 120.585 120.570 0.044 0.000 2.656 27 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 27 I C -0.687 175.497 176.117 0.112 0.000 1.144 27 I CA -0.523 60.823 61.300 0.076 0.000 1.038 27 I CB 1.917 39.945 38.000 0.047 0.000 1.244 27 I HN 0.623 nan 8.210 nan 0.000 0.420 28 A N 6.258 129.166 122.820 0.146 0.000 2.449 28 A HA 0.561 4.881 4.320 -0.000 0.000 0.302 28 A C -1.304 176.345 177.584 0.108 0.000 1.048 28 A CA -0.538 51.569 52.037 0.117 0.000 0.708 28 A CB 1.829 20.871 19.000 0.069 0.000 1.274 28 A HN 0.711 nan 8.150 nan 0.000 0.410 29 Q N 1.472 121.276 119.800 0.006 0.000 2.267 29 Q HA 0.435 4.774 4.340 -0.000 0.000 0.255 29 Q C -0.187 175.694 176.000 -0.197 0.000 0.923 29 Q CA -0.550 55.039 55.803 -0.357 0.000 0.925 29 Q CB 0.553 29.048 28.738 -0.404 0.000 1.195 29 Q HN 0.679 nan 8.270 nan 0.000 0.417 30 I N 1.473 121.892 120.570 -0.251 0.000 3.194 30 I HA 0.072 4.242 4.170 -0.000 0.000 0.271 30 I C 1.200 177.351 176.117 0.057 0.000 1.150 30 I CA 0.829 62.101 61.300 -0.046 0.000 1.440 30 I CB -0.565 37.352 38.000 -0.138 0.000 1.276 30 I HN 0.742 nan 8.210 nan 0.000 0.457 31 T N -2.229 112.259 114.554 -0.111 0.000 2.742 31 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 31 T C 1.124 175.756 174.700 -0.113 0.000 1.025 31 T CA 0.252 62.350 62.100 -0.003 0.000 1.020 31 T CB 1.614 70.515 68.868 0.056 0.000 1.317 31 T HN 0.110 nan 8.240 nan 0.000 0.538 32 S N 0.308 116.013 115.700 0.008 0.000 2.440 32 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 32 S C 1.662 176.265 174.600 0.004 0.000 1.010 32 S CA 1.333 59.535 58.200 0.003 0.000 0.972 32 S CB -0.874 62.369 63.200 0.072 0.000 0.774 32 S HN 1.299 nan 8.310 nan 0.000 0.501 33 S N -0.476 115.221 115.700 -0.005 0.000 2.730 33 S HA 0.544 5.014 4.470 -0.000 0.000 0.244 33 S C -0.393 174.189 174.600 -0.031 0.000 1.022 33 S CA -0.705 57.511 58.200 0.027 0.000 1.014 33 S CB 0.052 63.263 63.200 0.019 0.000 0.963 33 S HN 0.398 nan 8.310 nan 0.000 0.540 34 L N 1.185 122.298 121.223 -0.182 0.000 2.438 34 L HA 0.765 5.105 4.340 -0.000 0.000 0.270 34 L C -1.956 174.690 176.870 -0.373 0.000 0.972 34 L CA -0.793 53.925 54.840 -0.203 0.000 0.831 34 L CB 1.341 43.224 42.059 -0.294 0.000 1.273 34 L HN 0.224 nan 8.230 nan 0.000 0.405 35 F N 4.933 124.835 119.950 -0.080 0.000 2.546 35 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 35 F C -0.619 175.151 175.800 -0.049 0.000 1.076 35 F CA -0.879 57.091 58.000 -0.050 0.000 0.928 35 F CB 2.063 41.032 39.000 -0.052 0.000 1.189 35 F HN 0.355 nan 8.300 nan 0.000 0.465 36 L N 1.761 123.066 121.223 0.138 0.000 2.341 36 L HA 0.958 5.298 4.340 -0.000 0.000 0.278 36 L C -0.436 176.498 176.870 0.107 0.000 1.005 36 L CA -0.061 54.830 54.840 0.085 0.000 0.818 36 L CB 1.475 43.560 42.059 0.044 0.000 1.259 36 L HN 0.686 nan 8.230 nan 0.000 0.418 37 G N 3.708 112.572 108.800 0.107 0.000 2.649 37 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 37 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 37 G C -1.343 173.623 174.900 0.109 0.000 1.426 37 G CA -1.017 44.139 45.100 0.093 0.000 0.794 37 G HN 0.585 nan 8.290 nan 0.000 0.483 38 R N -0.825 119.716 120.500 0.068 0.000 2.615 38 R HA 0.400 4.740 4.340 -0.000 0.000 0.270 38 R C 1.805 178.112 176.300 0.011 0.000 1.081 38 R CA 0.397 56.535 56.100 0.063 0.000 1.154 38 R CB 0.862 31.185 30.300 0.038 0.000 1.063 38 R HN 0.607 nan 8.270 nan 0.000 0.519 39 G N 0.105 108.925 108.800 0.033 0.000 2.450 39 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 39 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 39 G C 1.455 176.268 174.900 -0.144 0.000 1.130 39 G CA 1.118 46.164 45.100 -0.091 0.000 0.760 39 G HN 0.684 nan 8.290 nan 0.000 0.557 40 S N 0.747 116.412 115.700 -0.058 0.000 2.387 40 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 40 S C 2.388 176.945 174.600 -0.072 0.000 1.035 40 S CA 2.139 60.312 58.200 -0.044 0.000 1.014 40 S CB -0.793 62.397 63.200 -0.016 0.000 0.836 40 S HN 0.850 nan 8.310 nan 0.000 0.466 41 V N -0.807 119.048 119.914 -0.098 0.000 3.129 41 V HA 0.460 4.580 4.120 -0.000 0.000 0.259 41 V C 2.555 178.553 176.094 -0.161 0.000 1.116 41 V CA 0.723 62.958 62.300 -0.108 0.000 1.127 41 V CB -1.336 30.434 31.823 -0.089 0.000 0.742 41 V HN 0.535 nan 8.190 nan 0.000 0.474 42 A N 1.982 124.656 122.820 -0.244 0.000 1.972 42 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 42 A C 2.443 179.974 177.584 -0.089 0.000 1.169 42 A CA 2.251 54.117 52.037 -0.285 0.000 0.635 42 A CB -0.797 17.789 19.000 -0.690 0.000 0.810 42 A HN 0.972 nan 8.150 nan 0.000 0.446 43 S N -0.729 114.953 115.700 -0.031 0.000 2.575 43 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 43 S C 0.647 175.272 174.600 0.041 0.000 0.966 43 S CA 0.064 58.304 58.200 0.066 0.000 0.911 43 S CB -0.362 62.791 63.200 -0.077 0.000 0.780 43 S HN 0.424 nan 8.310 nan 0.000 0.514 44 N N 3.151 121.811 118.700 -0.066 0.000 2.508 44 N HA 0.118 4.858 4.740 -0.000 0.000 0.253 44 N C 1.254 176.668 175.510 -0.160 0.000 1.145 44 N CA -0.354 52.636 53.050 -0.100 0.000 0.973 44 N CB 0.441 38.880 38.487 -0.080 0.000 1.305 44 N HN 0.624 nan 8.380 nan 0.000 0.506 45 R N 2.383 122.713 120.500 -0.284 0.000 2.092 45 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 45 R C 1.430 177.650 176.300 -0.134 0.000 1.119 45 R CA 1.205 57.140 56.100 -0.275 0.000 0.970 45 R CB -0.601 29.210 30.300 -0.815 0.000 0.864 45 R HN 0.543 nan 8.270 nan 0.000 0.440 46 H N 0.901 119.845 119.070 -0.210 0.000 2.321 46 H HA -0.112 4.444 4.556 0.000 0.000 0.300 46 H C 1.982 177.236 175.328 -0.125 0.000 1.087 46 H CA 1.886 57.845 56.048 -0.147 0.000 1.319 46 H CB -0.084 29.601 29.762 -0.128 0.000 1.379 46 H HN 0.208 nan 8.280 nan 0.000 0.501 47 L N 0.221 121.388 121.223 -0.094 0.000 2.012 47 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 47 L C 2.117 178.835 176.870 -0.253 0.000 1.073 47 L CA 1.625 56.373 54.840 -0.153 0.000 0.748 47 L CB -0.655 41.343 42.059 -0.102 0.000 0.891 47 L HN 0.420 nan 8.230 nan 0.000 0.431 48 L N -1.358 119.714 121.223 -0.252 0.000 2.056 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 48 L C 2.607 179.354 176.870 -0.206 0.000 1.078 48 L CA 1.316 55.966 54.840 -0.317 0.000 0.749 48 L CB -0.663 41.109 42.059 -0.479 0.000 0.901 48 L HN 0.384 nan 8.230 nan 0.000 0.433 49 Q N -0.041 119.697 119.800 -0.102 0.000 2.124 49 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 49 Q C 2.366 178.255 176.000 -0.186 0.000 0.977 49 Q CA 1.458 57.206 55.803 -0.092 0.000 0.850 49 Q CB -0.220 28.455 28.738 -0.105 0.000 0.901 49 Q HN 0.533 nan 8.270 nan 0.000 0.429 50 A N 0.917 123.560 122.820 -0.296 0.000 2.070 50 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 50 A C 1.681 179.153 177.584 -0.185 0.000 1.159 50 A CA 1.138 53.013 52.037 -0.269 0.000 0.656 50 A CB -0.141 18.654 19.000 -0.342 0.000 0.800 50 A HN 0.184 nan 8.150 nan 0.000 0.453 51 R N -1.681 118.674 120.500 -0.243 0.000 2.393 51 R HA 0.286 4.626 4.340 -0.000 0.000 0.244 51 R C 1.069 177.276 176.300 -0.154 0.000 0.920 51 R CA 0.493 56.435 56.100 -0.263 0.000 1.076 51 R CB 0.186 30.035 30.300 -0.752 0.000 1.119 51 R HN 0.571 nan 8.270 nan 0.000 0.524 52 G N 1.734 110.471 108.800 -0.105 0.000 2.198 52 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 52 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 52 G C 0.126 175.019 174.900 -0.011 0.000 1.025 52 G CA -0.107 44.977 45.100 -0.027 0.000 0.769 52 G HN 0.272 nan 8.290 nan 0.000 0.507 53 I N 1.190 121.715 120.570 -0.076 0.000 2.533 53 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 53 I C 1.761 177.940 176.117 0.104 0.000 1.109 53 I CA 0.909 62.167 61.300 -0.069 0.000 1.412 53 I CB 1.123 38.959 38.000 -0.275 0.000 1.396 53 I HN 0.304 nan 8.210 nan 0.000 0.543 54 T N 0.807 115.417 114.554 0.092 0.000 2.975 54 T HA 0.140 4.490 4.350 -0.000 0.000 0.257 54 T C 0.176 174.948 174.700 0.120 0.000 1.003 54 T CA -0.233 61.965 62.100 0.164 0.000 0.932 54 T CB 0.154 69.066 68.868 0.073 0.000 1.087 54 T HN 0.558 nan 8.240 nan 0.000 0.512 55 C N 1.479 120.779 119.300 0.001 0.000 2.482 55 C HA 0.782 5.242 4.460 -0.000 0.000 0.317 55 C C -1.170 173.724 174.990 -0.161 0.000 1.197 55 C CA -1.252 57.727 59.018 -0.066 0.000 1.432 55 C CB 0.046 27.759 27.740 -0.044 0.000 2.062 55 C HN 0.601 nan 8.230 nan 0.000 0.471 56 I N 6.305 126.724 120.570 -0.251 0.000 2.382 56 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 56 I C -0.403 175.668 176.117 -0.076 0.000 1.002 56 I CA -0.463 60.707 61.300 -0.218 0.000 1.135 56 I CB 1.731 39.506 38.000 -0.375 0.000 1.288 56 I HN 0.320 nan 8.210 nan 0.000 0.448 57 V N 5.719 125.599 119.914 -0.057 0.000 2.334 57 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 57 V C 0.263 176.240 176.094 -0.195 0.000 1.040 57 V CA -0.537 61.715 62.300 -0.080 0.000 0.866 57 V CB 1.051 32.820 31.823 -0.090 0.000 1.019 57 V HN 0.625 nan 8.190 nan 0.000 0.468 58 N N 4.651 123.227 118.700 -0.207 0.000 2.602 58 N HA 0.273 5.012 4.740 -0.000 0.000 0.238 58 N C 0.371 175.674 175.510 -0.345 0.000 1.084 58 N CA -0.306 52.464 53.050 -0.467 0.000 0.952 58 N CB 1.415 39.848 38.487 -0.089 0.000 1.244 58 N HN 0.737 nan 8.380 nan 0.000 0.512 59 A N 2.910 125.497 122.820 -0.387 0.000 3.117 59 A HA 0.283 4.603 4.320 -0.000 0.000 0.255 59 A C 0.349 177.827 177.584 -0.177 0.000 1.583 59 A CA -0.283 51.595 52.037 -0.264 0.000 1.234 59 A CB -0.833 18.035 19.000 -0.219 0.000 1.076 59 A HN 0.612 nan 8.150 nan 0.000 0.653 60 T N -3.797 110.669 114.554 -0.147 0.000 2.916 60 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 60 T C 0.689 175.364 174.700 -0.041 0.000 1.119 60 T CA -0.549 61.519 62.100 -0.055 0.000 1.008 60 T CB 0.878 69.751 68.868 0.009 0.000 1.129 60 T HN 0.029 nan 8.240 nan 0.000 0.480 61 I N 1.150 121.713 120.570 -0.012 0.000 2.333 61 I HA -0.009 4.161 4.170 -0.000 0.000 0.246 61 I C 2.650 178.773 176.117 0.011 0.000 1.106 61 I CA 0.990 62.289 61.300 -0.001 0.000 1.411 61 I CB -0.011 37.997 38.000 0.013 0.000 1.082 61 I HN 0.846 nan 8.210 nan 0.000 0.420 62 E N 1.482 121.696 120.200 0.024 0.000 2.442 62 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 62 E C 0.732 177.356 176.600 0.041 0.000 1.030 62 E CA 0.362 56.780 56.400 0.030 0.000 0.869 62 E CB 0.158 29.879 29.700 0.034 0.000 0.857 62 E HN 0.392 nan 8.360 nan 0.000 0.505 63 I N 3.799 124.406 120.570 0.062 0.000 2.321 63 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 63 I C -2.319 173.843 176.117 0.076 0.000 0.998 63 I CA -2.652 58.702 61.300 0.089 0.000 1.227 63 I CB 1.541 39.641 38.000 0.166 0.000 1.368 63 I HN -0.177 nan 8.210 nan 0.000 0.466 64 P HA 0.117 nan 4.420 nan 0.000 0.275 64 P C -0.963 176.346 177.300 0.015 0.000 1.227 64 P CA -0.474 62.625 63.100 -0.001 0.000 0.781 64 P CB 0.374 32.045 31.700 -0.048 0.000 0.906 65 N N 1.783 120.462 118.700 -0.035 0.000 2.412 65 N HA -0.066 4.674 4.740 -0.000 0.000 0.258 65 N C 0.720 176.092 175.510 -0.231 0.000 1.236 65 N CA 0.104 53.079 53.050 -0.125 0.000 0.882 65 N CB -0.150 38.120 38.487 -0.362 0.000 1.066 65 N HN 0.441 nan 8.380 nan 0.000 0.465 66 F N 2.374 122.172 119.950 -0.252 0.000 2.325 66 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 66 F C 0.465 175.982 175.800 -0.472 0.000 1.090 66 F CA 0.532 58.355 58.000 -0.295 0.000 1.392 66 F CB -0.101 38.794 39.000 -0.174 0.000 1.053 66 F HN 0.576 nan 8.300 nan 0.000 0.521 67 N N -0.995 117.370 118.700 -0.559 0.000 2.738 67 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 67 N C -1.117 174.448 175.510 0.092 0.000 1.047 67 N CA 0.226 53.028 53.050 -0.413 0.000 0.707 67 N CB -1.493 36.761 38.487 -0.388 0.000 0.937 67 N HN 0.358 nan 8.380 nan 0.000 0.545 68 W N 0.114 121.740 121.300 0.543 0.000 2.257 68 W HA 0.047 4.707 4.660 -0.000 0.000 0.337 68 W C -1.126 175.547 176.519 0.256 0.000 1.321 68 W CA -1.498 56.091 57.345 0.405 0.000 1.267 68 W CB 0.034 29.750 29.460 0.425 0.000 1.187 68 W HN 0.126 nan 8.180 nan 0.000 0.565 69 P HA -0.295 nan 4.420 nan 0.000 0.216 69 P C 1.589 178.924 177.300 0.058 0.000 1.150 69 P CA 1.845 65.048 63.100 0.172 0.000 0.837 69 P CB 0.055 31.823 31.700 0.113 0.000 0.786 70 Q N -1.052 118.665 119.800 -0.138 0.000 2.436 70 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 70 Q C -0.195 175.502 176.000 -0.504 0.000 0.965 70 Q CA 0.939 56.498 55.803 -0.406 0.000 0.910 70 Q CB -0.508 27.833 28.738 -0.662 0.000 0.980 70 Q HN 0.224 nan 8.270 nan 0.000 0.491 71 F N 2.149 122.163 119.950 0.107 0.000 2.522 71 F HA 0.329 4.856 4.527 -0.000 0.000 0.324 71 F C 0.107 175.880 175.800 -0.045 0.000 1.077 71 F CA -1.726 56.237 58.000 -0.062 0.000 0.944 71 F CB 1.252 40.087 39.000 -0.275 0.000 1.175 71 F HN -0.023 nan 8.300 nan 0.000 0.468 72 E N 1.380 121.637 120.200 0.095 0.000 2.283 72 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 72 E C -1.894 174.682 176.600 -0.040 0.000 1.027 72 E CA -0.543 55.915 56.400 0.097 0.000 0.843 72 E CB 0.921 30.668 29.700 0.079 0.000 1.062 72 E HN 0.558 nan 8.360 nan 0.000 0.401 73 Y N 1.678 122.055 120.300 0.128 0.000 2.377 73 Y HA 0.401 4.950 4.550 -0.000 0.000 0.339 73 Y C -0.379 175.555 175.900 0.058 0.000 1.011 73 Y CA -0.996 57.165 58.100 0.101 0.000 1.093 73 Y CB 2.109 40.637 38.460 0.113 0.000 1.201 73 Y HN 0.330 nan 8.280 nan 0.000 0.455 74 V N 3.869 123.878 119.914 0.158 0.000 2.444 74 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 74 V C -0.517 175.609 176.094 0.052 0.000 1.022 74 V CA -1.252 61.101 62.300 0.088 0.000 0.850 74 V CB 1.591 33.440 31.823 0.043 0.000 0.992 74 V HN 0.609 nan 8.190 nan 0.000 0.426 75 K N 3.778 124.200 120.400 0.037 0.000 2.183 75 K HA 0.655 4.975 4.320 -0.000 0.000 0.274 75 K C -1.084 175.453 176.600 -0.104 0.000 1.009 75 K CA -0.390 55.883 56.287 -0.024 0.000 0.888 75 K CB 1.664 34.165 32.500 0.000 0.000 1.078 75 K HN 0.445 nan 8.250 nan 0.000 0.459 76 V N 7.668 127.442 119.914 -0.233 0.000 2.250 76 V HA 0.291 4.410 4.120 -0.000 0.000 0.268 76 V C -2.221 173.643 176.094 -0.383 0.000 1.043 76 V CA -1.468 60.520 62.300 -0.520 0.000 0.814 76 V CB 1.038 32.431 31.823 -0.716 0.000 1.072 76 V HN 0.818 nan 8.190 nan 0.000 0.451 77 P HA 0.357 nan 4.420 nan 0.000 0.232 77 P C -0.718 176.550 177.300 -0.054 0.000 1.814 77 P CA -0.001 63.043 63.100 -0.093 0.000 1.085 77 P CB 0.493 32.178 31.700 -0.026 0.000 1.901 78 L N 1.663 122.841 121.223 -0.075 0.000 2.354 78 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 78 L C 0.641 177.539 176.870 0.046 0.000 1.005 78 L CA -1.171 53.669 54.840 0.000 0.000 0.819 78 L CB 2.048 44.087 42.059 -0.034 0.000 1.311 78 L HN 0.120 nan 8.230 nan 0.000 0.423 79 A N 0.154 123.030 122.820 0.092 0.000 2.286 79 A HA 0.304 4.624 4.320 -0.000 0.000 0.286 79 A C -0.393 177.291 177.584 0.167 0.000 1.097 79 A CA -0.341 51.755 52.037 0.099 0.000 0.821 79 A CB 0.506 19.551 19.000 0.075 0.000 1.076 79 A HN 0.723 nan 8.150 nan 0.000 0.490 80 D N 1.538 122.010 120.400 0.121 0.000 2.551 80 D HA 0.330 4.970 4.640 -0.000 0.000 0.223 80 D C -0.497 175.752 176.300 -0.085 0.000 1.144 80 D CA 0.376 54.427 54.000 0.086 0.000 1.025 80 D CB -0.433 40.411 40.800 0.074 0.000 1.085 80 D HN 0.248 nan 8.370 nan 0.000 0.506 81 M N 2.235 121.761 119.600 -0.123 0.000 2.501 81 M HA 0.273 4.753 4.480 -0.000 0.000 0.293 81 M C -1.918 174.213 176.300 -0.281 0.000 1.192 81 M CA -2.340 52.868 55.300 -0.154 0.000 0.886 81 M CB 1.683 34.282 32.600 -0.003 0.000 1.710 81 M HN -0.179 nan 8.290 nan 0.000 0.457 82 P HA -0.074 nan 4.420 nan 0.000 0.220 82 P C 0.576 177.709 177.300 -0.280 0.000 1.148 82 P CA 1.627 64.495 63.100 -0.386 0.000 0.803 82 P CB 0.076 31.515 31.700 -0.435 0.000 0.782 83 H N -1.585 117.510 119.070 0.042 0.000 2.539 83 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 83 H C 0.670 176.065 175.328 0.112 0.000 0.980 83 H CA -0.352 55.741 56.048 0.075 0.000 1.152 83 H CB -0.091 29.698 29.762 0.045 0.000 1.407 83 H HN 0.036 nan 8.280 nan 0.000 0.564 84 A N 2.607 125.574 122.820 0.244 0.000 2.524 84 A HA 0.117 4.437 4.320 -0.000 0.000 0.250 84 A C -1.848 175.874 177.584 0.229 0.000 1.078 84 A CA -1.099 51.090 52.037 0.253 0.000 0.761 84 A CB 0.081 19.270 19.000 0.315 0.000 1.012 84 A HN 0.131 nan 8.150 nan 0.000 0.500 85 P HA 0.132 nan 4.420 nan 0.000 0.220 85 P C 0.673 177.921 177.300 -0.086 0.000 1.806 85 P CA -0.097 63.008 63.100 0.008 0.000 0.976 85 P CB 0.084 31.776 31.700 -0.013 0.000 1.952 86 I N 0.863 121.335 120.570 -0.164 0.000 2.454 86 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 86 I C 2.045 177.748 176.117 -0.690 0.000 1.156 86 I CA 1.403 62.511 61.300 -0.320 0.000 1.433 86 I CB -0.275 37.297 38.000 -0.713 0.000 1.082 86 I HN 0.145 nan 8.210 nan 0.000 0.432 87 G N 0.787 108.965 108.800 -1.035 0.000 2.448 87 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 87 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 87 G C 1.546 175.855 174.900 -0.984 0.000 1.127 87 G CA 0.471 44.478 45.100 -1.821 0.000 0.766 87 G HN 0.441 nan 8.290 nan 0.000 0.552 88 L N -1.016 119.864 121.223 -0.573 0.000 2.450 88 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 88 L C 1.794 178.318 176.870 -0.577 0.000 1.149 88 L CA 0.614 55.153 54.840 -0.502 0.000 0.816 88 L CB -0.221 41.538 42.059 -0.502 0.000 0.932 88 L HN 0.257 nan 8.230 nan 0.000 0.449 89 Y N -2.828 117.283 120.300 -0.314 0.000 2.467 89 Y HA 0.141 4.691 4.550 0.000 0.000 0.250 89 Y C 1.896 177.765 175.900 -0.051 0.000 1.155 89 Y CA -0.366 57.641 58.100 -0.156 0.000 1.249 89 Y CB -0.196 38.184 38.460 -0.133 0.000 1.146 89 Y HN 0.001 nan 8.280 nan 0.000 0.524 90 F N 0.677 120.522 119.950 -0.175 0.000 2.046 90 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 90 F C 1.926 177.640 175.800 -0.144 0.000 1.123 90 F CA 0.933 58.732 58.000 -0.336 0.000 1.199 90 F CB -0.009 38.406 39.000 -0.976 0.000 0.972 90 F HN 0.112 nan 8.300 nan 0.000 0.474 91 D N -0.097 120.364 120.400 0.102 0.000 2.097 91 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 91 D C 2.287 178.690 176.300 0.172 0.000 0.984 91 D CA 2.240 56.341 54.000 0.168 0.000 0.826 91 D CB -0.737 40.142 40.800 0.131 0.000 0.973 91 D HN 0.307 nan 8.370 nan 0.000 0.460 92 T N -0.786 113.840 114.554 0.119 0.000 2.746 92 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 92 T C 2.263 177.054 174.700 0.152 0.000 1.039 92 T CA 1.113 63.287 62.100 0.124 0.000 1.142 92 T CB -0.778 68.147 68.868 0.096 0.000 0.866 92 T HN -0.046 nan 8.240 nan 0.000 0.444 93 V N 2.208 122.223 119.914 0.168 0.000 2.379 93 V HA 0.013 4.133 4.120 -0.000 0.000 0.245 93 V C 3.276 179.466 176.094 0.160 0.000 1.044 93 V CA 1.431 63.810 62.300 0.131 0.000 1.036 93 V CB -1.422 30.462 31.823 0.102 0.000 0.664 93 V HN 0.681 nan 8.190 nan 0.000 0.453 94 A N 0.043 123.026 122.820 0.273 0.000 1.908 94 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 94 A C 1.972 179.864 177.584 0.513 0.000 1.181 94 A CA 2.166 54.506 52.037 0.506 0.000 0.627 94 A CB -0.633 18.707 19.000 0.567 0.000 0.818 94 A HN 0.533 nan 8.150 nan 0.000 0.445 95 D N -0.669 119.975 120.400 0.408 0.000 2.144 95 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 95 D C 1.937 178.321 176.300 0.140 0.000 0.978 95 D CA 1.550 55.740 54.000 0.317 0.000 0.833 95 D CB -0.155 40.807 40.800 0.269 0.000 0.961 95 D HN 0.408 nan 8.370 nan 0.000 0.470 96 K N 0.919 121.380 120.400 0.102 0.000 2.025 96 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 96 K C 2.027 178.604 176.600 -0.038 0.000 1.049 96 K CA 0.750 57.055 56.287 0.030 0.000 0.933 96 K CB -0.517 32.002 32.500 0.032 0.000 0.714 96 K HN 0.099 nan 8.250 nan 0.000 0.438 97 I N 0.120 120.645 120.570 -0.075 0.000 2.208 97 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 97 I C 2.367 178.375 176.117 -0.181 0.000 1.097 97 I CA 1.800 62.966 61.300 -0.223 0.000 1.363 97 I CB -0.455 37.202 38.000 -0.571 0.000 1.051 97 I HN 0.359 nan 8.210 nan 0.000 0.413 98 H N 0.341 119.264 119.070 -0.246 0.000 2.293 98 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 98 H C 2.502 177.677 175.328 -0.255 0.000 1.082 98 H CA 2.084 57.893 56.048 -0.398 0.000 1.308 98 H CB -0.230 28.844 29.762 -1.148 0.000 1.375 98 H HN 0.189 nan 8.280 nan 0.000 0.495 99 S N -0.870 114.681 115.700 -0.248 0.000 2.365 99 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 99 S C 2.321 176.801 174.600 -0.200 0.000 1.039 99 S CA 1.668 59.740 58.200 -0.213 0.000 1.033 99 S CB -0.784 62.376 63.200 -0.068 0.000 0.887 99 S HN 0.293 nan 8.310 nan 0.000 0.447 100 V N 1.120 120.946 119.914 -0.147 0.000 2.343 100 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 100 V C 2.752 178.760 176.094 -0.144 0.000 1.051 100 V CA 2.073 64.305 62.300 -0.112 0.000 1.036 100 V CB -1.098 30.678 31.823 -0.077 0.000 0.654 100 V HN 0.646 nan 8.190 nan 0.000 0.451 101 S N -0.298 115.290 115.700 -0.186 0.000 2.368 101 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 101 S C 2.149 176.567 174.600 -0.303 0.000 1.030 101 S CA 1.228 59.319 58.200 -0.183 0.000 0.999 101 S CB -0.228 62.891 63.200 -0.135 0.000 0.844 101 S HN 0.480 nan 8.310 nan 0.000 0.459 102 R N 0.891 121.156 120.500 -0.393 0.000 2.189 102 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 102 R C 1.554 177.591 176.300 -0.438 0.000 1.092 102 R CA 0.811 56.650 56.100 -0.435 0.000 0.989 102 R CB -0.337 29.706 30.300 -0.427 0.000 0.876 102 R HN 0.453 nan 8.270 nan 0.000 0.457 103 K N 0.010 120.239 120.400 -0.285 0.000 2.476 103 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 103 K C -0.436 176.147 176.600 -0.030 0.000 1.025 103 K CA -0.032 56.178 56.287 -0.128 0.000 1.138 103 K CB 0.117 32.582 32.500 -0.058 0.000 0.860 103 K HN 0.240 nan 8.250 nan 0.000 0.515 104 H N -1.908 117.141 119.070 -0.034 0.000 2.936 104 H HA -0.145 4.411 4.556 0.000 0.000 0.276 104 H C 0.594 175.920 175.328 -0.003 0.000 1.216 104 H CA 0.673 56.713 56.048 -0.013 0.000 1.132 104 H CB -1.708 28.049 29.762 -0.008 0.000 1.303 104 H HN 0.499 nan 8.280 nan 0.000 0.370 105 G N -0.516 108.307 108.800 0.039 0.000 2.702 105 G HA2 0.808 4.768 3.960 -0.000 0.000 0.254 105 G HA3 0.808 4.768 3.960 -0.000 0.000 0.254 105 G C -0.566 174.355 174.900 0.036 0.000 1.380 105 G CA 0.023 45.146 45.100 0.038 0.000 1.042 105 G HN 0.549 nan 8.290 nan 0.000 0.557 106 A N -1.611 121.234 122.820 0.042 0.000 2.574 106 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 106 A C -0.593 177.015 177.584 0.040 0.000 1.062 106 A CA -0.466 51.617 52.037 0.075 0.000 0.686 106 A CB 1.473 20.591 19.000 0.196 0.000 1.285 106 A HN 0.752 nan 8.150 nan 0.000 0.403 107 T N 1.521 116.099 114.554 0.040 0.000 2.829 107 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 107 T C -0.791 173.939 174.700 0.050 0.000 0.999 107 T CA -0.286 61.807 62.100 -0.012 0.000 0.983 107 T CB 1.240 70.058 68.868 -0.085 0.000 0.968 107 T HN 0.779 nan 8.240 nan 0.000 0.446 108 L N 4.323 125.533 121.223 -0.020 0.000 2.272 108 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 108 L C -0.925 175.949 176.870 0.006 0.000 1.032 108 L CA -0.437 54.412 54.840 0.015 0.000 0.810 108 L CB 0.884 42.899 42.059 -0.073 0.000 1.205 108 L HN 0.438 nan 8.230 nan 0.000 0.422 109 V N 5.714 125.638 119.914 0.015 0.000 2.333 109 V HA 0.405 4.525 4.120 -0.000 0.000 0.274 109 V C -0.373 175.745 176.094 0.042 0.000 1.028 109 V CA -0.482 61.805 62.300 -0.022 0.000 0.851 109 V CB 0.483 32.272 31.823 -0.056 0.000 1.000 109 V HN 0.983 nan 8.190 nan 0.000 0.456 110 H N 3.055 122.116 119.070 -0.015 0.000 2.679 110 H HA 0.834 5.390 4.556 0.000 0.000 0.367 110 H C 0.034 175.367 175.328 0.008 0.000 1.162 110 H CA -0.563 55.486 56.048 0.002 0.000 1.181 110 H CB 1.557 31.322 29.762 0.004 0.000 1.693 110 H HN 0.675 nan 8.280 nan 0.000 0.538 111 C N 0.827 120.211 119.300 0.140 0.000 3.925 111 C HA 0.934 5.394 4.460 -0.000 0.000 0.259 111 C C 1.934 177.061 174.990 0.228 0.000 3.437 111 C CA 0.163 59.239 59.018 0.098 0.000 1.834 111 C CB 0.730 28.506 27.740 0.060 0.000 3.946 111 C HN 0.967 nan 8.230 nan 0.000 0.494 112 A N 0.117 123.021 122.820 0.140 0.000 1.881 112 A HA 0.548 4.868 4.320 -0.000 0.000 0.210 112 A C 2.085 179.726 177.584 0.095 0.000 1.239 112 A CA 1.531 53.639 52.037 0.119 0.000 0.629 112 A CB -1.318 17.735 19.000 0.087 0.000 0.906 112 A HN 1.503 nan 8.150 nan 0.000 0.460 113 A N -1.716 121.156 122.820 0.086 0.000 2.267 113 A HA 0.435 4.755 4.320 -0.000 0.000 0.213 113 A C 1.685 179.315 177.584 0.076 0.000 1.192 113 A CA 1.135 53.215 52.037 0.072 0.000 0.851 113 A CB -0.741 18.297 19.000 0.064 0.000 0.881 113 A HN 1.898 nan 8.150 nan 0.000 0.494 114 G N -1.190 107.664 108.800 0.090 0.000 2.225 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 114 G C 0.690 175.643 174.900 0.088 0.000 1.024 114 G CA 0.640 45.792 45.100 0.088 0.000 0.784 114 G HN 0.702 nan 8.290 nan 0.000 0.507 115 V N -1.113 118.860 119.914 0.100 0.000 2.911 115 V HA 0.247 4.367 4.120 -0.000 0.000 0.237 115 V C 2.100 178.285 176.094 0.152 0.000 1.156 115 V CA 2.274 64.642 62.300 0.114 0.000 1.180 115 V CB 0.892 32.773 31.823 0.098 0.000 0.932 115 V HN 0.525 nan 8.190 nan 0.000 0.483 116 S N -0.895 114.905 115.700 0.168 0.000 3.334 116 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 116 S C 1.964 176.737 174.600 0.288 0.000 0.959 116 S CA 0.136 58.485 58.200 0.248 0.000 0.815 116 S CB 0.016 63.356 63.200 0.233 0.000 0.861 116 S HN 0.321 nan 8.310 nan 0.000 0.596 117 R N 1.423 122.089 120.500 0.276 0.000 2.080 117 R HA -0.074 4.266 4.340 -0.000 0.000 0.236 117 R C 2.726 179.027 176.300 0.003 0.000 1.137 117 R CA 2.112 58.297 56.100 0.141 0.000 0.943 117 R CB -0.587 29.776 30.300 0.104 0.000 0.846 117 R HN 0.625 nan 8.270 nan 0.000 0.431 118 S N 0.482 116.195 115.700 0.021 0.000 2.383 118 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 118 S C 2.252 176.849 174.600 -0.005 0.000 1.026 118 S CA 0.869 59.063 58.200 -0.009 0.000 0.981 118 S CB -0.209 63.001 63.200 0.016 0.000 0.818 118 S HN 0.375 nan 8.310 nan 0.000 0.472 119 A N 1.871 124.710 122.820 0.032 0.000 1.908 119 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 119 A C 2.428 179.994 177.584 -0.030 0.000 1.181 119 A CA 2.187 54.240 52.037 0.027 0.000 0.627 119 A CB -1.724 17.330 19.000 0.089 0.000 0.818 119 A HN 0.580 nan 8.150 nan 0.000 0.445 120 T N 0.500 115.027 114.554 -0.044 0.000 2.708 120 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 120 T C 1.809 176.405 174.700 -0.174 0.000 1.037 120 T CA 1.509 63.526 62.100 -0.139 0.000 1.146 120 T CB -0.398 68.381 68.868 -0.148 0.000 0.865 120 T HN 0.381 nan 8.240 nan 0.000 0.435 121 L N 0.412 121.579 121.223 -0.094 0.000 2.046 121 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 121 L C 2.899 179.730 176.870 -0.065 0.000 1.077 121 L CA 0.890 55.696 54.840 -0.055 0.000 0.747 121 L CB -0.745 41.300 42.059 -0.024 0.000 0.896 121 L HN 0.378 nan 8.230 nan 0.000 0.432 122 C N -0.047 119.213 119.300 -0.067 0.000 2.429 122 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 122 C C 2.740 177.685 174.990 -0.076 0.000 1.262 122 C CA 0.400 59.385 59.018 -0.055 0.000 1.733 122 C CB -0.641 27.051 27.740 -0.081 0.000 2.010 122 C HN 0.423 nan 8.230 nan 0.000 0.483 123 I N 1.555 122.045 120.570 -0.132 0.000 2.163 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 123 I C 2.784 178.798 176.117 -0.172 0.000 1.085 123 I CA 1.731 62.936 61.300 -0.159 0.000 1.347 123 I CB -0.606 37.288 38.000 -0.176 0.000 1.044 123 I HN 0.287 nan 8.210 nan 0.000 0.408 124 A N 0.188 122.839 122.820 -0.282 0.000 1.908 124 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 124 A C 2.307 179.894 177.584 0.003 0.000 1.181 124 A CA 1.770 53.627 52.037 -0.300 0.000 0.627 124 A CB -1.117 17.327 19.000 -0.927 0.000 0.818 124 A HN 0.551 nan 8.150 nan 0.000 0.445 125 Y N 0.594 120.858 120.300 -0.059 0.000 2.128 125 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 125 Y C 1.954 177.907 175.900 0.087 0.000 1.154 125 Y CA 1.976 60.124 58.100 0.079 0.000 1.149 125 Y CB -0.424 38.065 38.460 0.048 0.000 0.976 125 Y HN 0.219 nan 8.280 nan 0.000 0.505 126 L N -0.479 120.635 121.223 -0.182 0.000 2.042 126 L HA -0.309 4.031 4.340 -0.000 0.000 0.210 126 L C 2.609 179.389 176.870 -0.150 0.000 1.076 126 L CA 1.843 56.486 54.840 -0.329 0.000 0.749 126 L CB -0.559 41.186 42.059 -0.524 0.000 0.893 126 L HN 0.365 nan 8.230 nan 0.000 0.432 127 M N -0.623 118.936 119.600 -0.069 0.000 2.086 127 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 127 M C 2.402 178.648 176.300 -0.090 0.000 1.067 127 M CA 1.770 57.104 55.300 0.056 0.000 1.116 127 M CB -0.420 32.230 32.600 0.085 0.000 1.348 127 M HN 0.148 nan 8.290 nan 0.000 0.407 128 K N -0.126 120.125 120.400 -0.249 0.000 2.062 128 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 128 K C 1.205 177.364 176.600 -0.734 0.000 1.051 128 K CA 1.358 57.328 56.287 -0.527 0.000 0.941 128 K CB 0.202 32.398 32.500 -0.507 0.000 0.719 128 K HN 0.166 nan 8.250 nan 0.000 0.440 129 F N -1.480 118.238 119.950 -0.386 0.000 2.724 129 F HA 0.167 4.694 4.527 0.000 0.000 0.306 129 F C 1.447 176.943 175.800 -0.507 0.000 1.100 129 F CA 0.035 57.744 58.000 -0.485 0.000 1.255 129 F CB 0.641 39.245 39.000 -0.659 0.000 1.072 129 F HN 0.077 nan 8.300 nan 0.000 0.589 130 H N -0.925 118.047 119.070 -0.163 0.000 2.784 130 H HA 0.154 4.710 4.556 0.000 0.000 0.273 130 H C 0.292 175.641 175.328 0.035 0.000 1.112 130 H CA 0.047 56.073 56.048 -0.038 0.000 1.162 130 H CB 0.171 29.876 29.762 -0.095 0.000 1.586 130 H HN 0.041 nan 8.280 nan 0.000 0.548 131 N N 1.488 120.239 118.700 0.085 0.000 2.714 131 N HA -0.184 4.556 4.740 -0.000 0.000 0.252 131 N C -0.648 174.915 175.510 0.088 0.000 1.014 131 N CA 0.746 53.878 53.050 0.138 0.000 0.735 131 N CB -1.321 37.214 38.487 0.080 0.000 0.924 131 N HN 0.219 nan 8.380 nan 0.000 0.540 132 V N -2.369 117.606 119.914 0.101 0.000 2.715 132 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 132 V C 1.458 177.475 176.094 -0.129 0.000 1.054 132 V CA -0.915 61.388 62.300 0.005 0.000 0.928 132 V CB 1.244 33.165 31.823 0.164 0.000 1.007 132 V HN 0.465 nan 8.190 nan 0.000 0.437 133 C N 3.533 122.670 119.300 -0.272 0.000 2.633 133 C HA 0.481 4.941 4.460 -0.000 0.000 0.345 133 C C 1.795 176.794 174.990 0.015 0.000 1.384 133 C CA -0.040 58.805 59.018 -0.289 0.000 2.418 133 C CB 0.232 27.809 27.740 -0.270 0.000 2.425 133 C HN 1.096 nan 8.230 nan 0.000 0.705 134 L N 0.943 122.223 121.223 0.094 0.000 2.012 134 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 134 L C 2.189 179.194 176.870 0.224 0.000 1.073 134 L CA 1.898 56.837 54.840 0.164 0.000 0.748 134 L CB -1.403 40.775 42.059 0.200 0.000 0.891 134 L HN 0.881 nan 8.230 nan 0.000 0.431 135 L N -0.083 121.256 121.223 0.193 0.000 2.012 135 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 135 L C 2.422 179.447 176.870 0.257 0.000 1.073 135 L CA 1.998 56.980 54.840 0.237 0.000 0.748 135 L CB -0.850 41.294 42.059 0.141 0.000 0.891 135 L HN 0.466 nan 8.230 nan 0.000 0.431 136 E N -0.505 119.798 120.200 0.172 0.000 2.077 136 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 136 E C 2.154 178.913 176.600 0.264 0.000 0.989 136 E CA 1.127 57.638 56.400 0.185 0.000 0.800 136 E CB -0.378 29.407 29.700 0.143 0.000 0.746 136 E HN 0.653 nan 8.360 nan 0.000 0.452 137 A N 1.030 123.980 122.820 0.217 0.000 1.898 137 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 137 A C 2.078 179.774 177.584 0.187 0.000 1.181 137 A CA 1.372 53.496 52.037 0.146 0.000 0.620 137 A CB -0.736 18.284 19.000 0.033 0.000 0.819 137 A HN 0.397 nan 8.150 nan 0.000 0.442 138 Y N 1.615 121.996 120.300 0.134 0.000 2.114 138 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 138 Y C 2.135 178.167 175.900 0.219 0.000 1.143 138 Y CA 2.108 60.320 58.100 0.186 0.000 1.135 138 Y CB -0.454 38.220 38.460 0.357 0.000 0.980 138 Y HN 0.320 nan 8.280 nan 0.000 0.499 139 N N -0.021 118.738 118.700 0.098 0.000 2.104 139 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 139 N C 1.681 177.222 175.510 0.050 0.000 1.024 139 N CA 1.500 54.536 53.050 -0.022 0.000 0.853 139 N CB -1.113 37.434 38.487 0.099 0.000 1.008 139 N HN 0.615 nan 8.380 nan 0.000 0.424 140 W N 2.030 123.291 121.300 -0.064 0.000 2.333 140 W HA -0.102 4.558 4.660 -0.000 0.000 0.316 140 W C 1.837 178.307 176.519 -0.083 0.000 1.215 140 W CA 0.921 58.228 57.345 -0.063 0.000 1.278 140 W CB -0.723 28.711 29.460 -0.043 0.000 1.154 140 W HN -0.152 nan 8.180 nan 0.000 0.486 141 V N 1.321 121.361 119.914 0.210 0.000 2.427 141 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 141 V C 2.362 178.471 176.094 0.026 0.000 1.051 141 V CA 2.371 64.724 62.300 0.088 0.000 1.048 141 V CB -1.036 30.789 31.823 0.002 0.000 0.666 141 V HN 0.024 nan 8.190 nan 0.000 0.456 142 K N 1.232 121.572 120.400 -0.101 0.000 2.097 142 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 142 K C 2.064 178.630 176.600 -0.057 0.000 1.049 142 K CA 1.682 57.877 56.287 -0.153 0.000 0.933 142 K CB -0.583 31.645 32.500 -0.454 0.000 0.717 142 K HN 0.381 nan 8.250 nan 0.000 0.442 143 A N 0.933 123.734 122.820 -0.032 0.000 1.902 143 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 143 A C 1.979 179.567 177.584 0.007 0.000 1.181 143 A CA 1.419 53.446 52.037 -0.016 0.000 0.623 143 A CB -0.418 18.563 19.000 -0.032 0.000 0.818 143 A HN 0.210 nan 8.150 nan 0.000 0.443 144 R N -1.117 119.411 120.500 0.046 0.000 2.119 144 R HA 0.065 4.405 4.340 -0.000 0.000 0.222 144 R C 0.897 177.221 176.300 0.040 0.000 1.088 144 R CA 0.991 57.123 56.100 0.052 0.000 0.984 144 R CB -0.400 29.961 30.300 0.101 0.000 0.884 144 R HN 0.523 nan 8.270 nan 0.000 0.447 145 R N 0.567 121.089 120.500 0.037 0.000 2.721 145 R HA 0.237 4.577 4.340 -0.000 0.000 0.272 145 R C -2.289 174.031 176.300 0.033 0.000 1.721 145 R CA -1.311 54.812 56.100 0.039 0.000 1.325 145 R CB 1.263 31.592 30.300 0.049 0.000 1.271 145 R HN -0.164 nan 8.270 nan 0.000 0.556 146 P HA -0.136 nan 4.420 nan 0.000 0.222 146 P C 1.198 178.523 177.300 0.041 0.000 1.147 146 P CA 0.847 63.961 63.100 0.023 0.000 0.790 146 P CB 0.243 31.954 31.700 0.019 0.000 0.780 147 V N -2.644 117.298 119.914 0.047 0.000 3.217 147 V HA -0.032 4.088 4.120 -0.000 0.000 0.264 147 V C 1.184 177.328 176.094 0.085 0.000 1.135 147 V CA -0.064 62.269 62.300 0.055 0.000 1.142 147 V CB -1.929 29.923 31.823 0.047 0.000 0.754 147 V HN 0.029 nan 8.190 nan 0.000 0.484 148 I N 0.267 120.900 120.570 0.105 0.000 2.815 148 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 148 I C 0.419 176.691 176.117 0.258 0.000 1.209 148 I CA 0.194 61.592 61.300 0.163 0.000 1.431 148 I CB 0.081 38.175 38.000 0.157 0.000 1.351 148 I HN 0.199 nan 8.210 nan 0.000 0.585 149 R N 5.316 125.988 120.500 0.286 0.000 2.994 149 R HA 0.448 4.788 4.340 -0.000 0.000 0.219 149 R C -2.873 173.669 176.300 0.403 0.000 1.645 149 R CA -1.313 55.001 56.100 0.358 0.000 1.362 149 R CB 0.449 30.826 30.300 0.127 0.000 1.572 149 R HN 0.485 nan 8.270 nan 0.000 0.659 150 P HA -0.022 nan 4.420 nan 0.000 0.265 150 P C -0.675 176.876 177.300 0.419 0.000 1.187 150 P CA 0.056 63.361 63.100 0.341 0.000 0.766 150 P CB 0.453 32.138 31.700 -0.025 0.000 0.820 151 N N 1.279 120.068 118.700 0.149 0.000 2.371 151 N HA -0.018 4.722 4.740 -0.000 0.000 0.243 151 N C 1.069 176.683 175.510 0.173 0.000 1.287 151 N CA -0.280 52.783 53.050 0.022 0.000 0.911 151 N CB -0.094 38.180 38.487 -0.355 0.000 1.142 151 N HN 0.189 nan 8.380 nan 0.000 0.451 152 V N -1.988 118.017 119.914 0.151 0.000 2.594 152 V HA 0.019 4.139 4.120 -0.000 0.000 0.253 152 V C 1.864 178.046 176.094 0.146 0.000 1.069 152 V CA 1.821 64.232 62.300 0.185 0.000 1.082 152 V CB -1.498 30.380 31.823 0.091 0.000 0.680 152 V HN 0.764 nan 8.190 nan 0.000 0.469 153 G N -0.621 108.184 108.800 0.008 0.000 2.394 153 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 153 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 153 G C 1.479 176.535 174.900 0.259 0.000 1.165 153 G CA 0.809 45.928 45.100 0.033 0.000 0.784 153 G HN 0.551 nan 8.290 nan 0.000 0.535 154 F N -0.820 119.172 119.950 0.070 0.000 2.171 154 F HA -0.068 4.460 4.527 0.000 0.000 0.300 154 F C 2.540 178.359 175.800 0.033 0.000 1.090 154 F CA 0.296 58.326 58.000 0.050 0.000 1.293 154 F CB -0.177 38.825 39.000 0.002 0.000 1.013 154 F HN 0.169 nan 8.300 nan 0.000 0.486 155 W N 0.975 122.400 121.300 0.208 0.000 2.358 155 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 155 W C 2.584 179.148 176.519 0.074 0.000 1.208 155 W CA 1.037 58.422 57.345 0.065 0.000 1.274 155 W CB -0.414 28.993 29.460 -0.089 0.000 1.138 155 W HN -0.173 nan 8.180 nan 0.000 0.515 156 R N 0.004 120.698 120.500 0.322 0.000 2.091 156 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 156 R C 2.051 178.483 176.300 0.220 0.000 1.136 156 R CA 1.873 58.104 56.100 0.219 0.000 0.959 156 R CB -0.673 29.721 30.300 0.157 0.000 0.856 156 R HN 0.388 nan 8.270 nan 0.000 0.437 157 Q N 0.343 120.288 119.800 0.241 0.000 2.083 157 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 157 Q C 2.289 178.533 176.000 0.406 0.000 0.969 157 Q CA 1.024 56.978 55.803 0.252 0.000 0.838 157 Q CB -0.066 28.770 28.738 0.162 0.000 0.900 157 Q HN 0.324 nan 8.270 nan 0.000 0.436 158 L N 0.416 121.839 121.223 0.333 0.000 2.042 158 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 158 L C 2.292 179.293 176.870 0.218 0.000 1.076 158 L CA 1.096 56.037 54.840 0.167 0.000 0.749 158 L CB -0.365 41.617 42.059 -0.128 0.000 0.893 158 L HN 0.256 nan 8.230 nan 0.000 0.432 159 I N -0.578 120.138 120.570 0.244 0.000 2.226 159 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 159 I C 2.398 178.625 176.117 0.183 0.000 1.100 159 I CA 1.438 62.866 61.300 0.213 0.000 1.374 159 I CB -0.384 37.734 38.000 0.197 0.000 1.057 159 I HN 0.385 nan 8.210 nan 0.000 0.413 160 D N 0.156 120.674 120.400 0.198 0.000 2.117 160 D HA -0.256 4.384 4.640 -0.000 0.000 0.198 160 D C 2.143 178.566 176.300 0.204 0.000 0.982 160 D CA 1.322 55.425 54.000 0.171 0.000 0.828 160 D CB -0.002 40.893 40.800 0.159 0.000 0.967 160 D HN 0.283 nan 8.370 nan 0.000 0.464 161 Y N 2.061 122.438 120.300 0.129 0.000 2.165 161 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 161 Y C 2.315 178.210 175.900 -0.009 0.000 1.155 161 Y CA 1.957 60.111 58.100 0.090 0.000 1.164 161 Y CB -0.459 38.105 38.460 0.174 0.000 0.978 161 Y HN 0.039 nan 8.280 nan 0.000 0.513 162 E N -0.071 120.169 120.200 0.066 0.000 2.058 162 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 162 E C 2.294 178.910 176.600 0.027 0.000 0.997 162 E CA 1.636 58.066 56.400 0.050 0.000 0.801 162 E CB -0.121 29.694 29.700 0.192 0.000 0.746 162 E HN 0.487 nan 8.360 nan 0.000 0.450 163 R N 0.057 120.589 120.500 0.053 0.000 2.105 163 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 163 R C 2.632 178.907 176.300 -0.042 0.000 1.135 163 R CA 1.825 57.947 56.100 0.036 0.000 0.967 163 R CB -0.246 30.086 30.300 0.052 0.000 0.861 163 R HN 0.335 nan 8.270 nan 0.000 0.442 164 Q N 0.479 120.225 119.800 -0.089 0.000 2.050 164 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 164 Q C 2.211 178.034 176.000 -0.295 0.000 0.980 164 Q CA 1.321 57.036 55.803 -0.147 0.000 0.840 164 Q CB -0.126 28.545 28.738 -0.112 0.000 0.898 164 Q HN 0.355 nan 8.270 nan 0.000 0.424 165 L N -1.260 119.642 121.223 -0.534 0.000 2.109 165 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 165 L C 1.557 177.959 176.870 -0.780 0.000 1.086 165 L CA 1.117 55.439 54.840 -0.862 0.000 0.760 165 L CB -0.014 41.172 42.059 -1.456 0.000 0.910 165 L HN 0.195 nan 8.230 nan 0.000 0.437 166 F N -1.961 117.905 119.950 -0.139 0.000 2.752 166 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 166 F C 1.684 177.446 175.800 -0.063 0.000 1.097 166 F CA 0.326 58.269 58.000 -0.095 0.000 1.238 166 F CB 0.585 39.536 39.000 -0.082 0.000 1.061 166 F HN 0.045 nan 8.300 nan 0.000 0.591 167 G N 1.809 110.654 108.800 0.075 0.000 2.148 167 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 167 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 167 G C 0.028 174.965 174.900 0.061 0.000 0.981 167 G CA 0.571 45.699 45.100 0.046 0.000 0.670 167 G HN 0.485 nan 8.290 nan 0.000 0.528 168 K N -1.256 119.201 120.400 0.095 0.000 2.579 168 K HA 0.705 5.025 4.320 -0.000 0.000 0.284 168 K C -0.466 176.188 176.600 0.090 0.000 0.990 168 K CA -0.264 56.066 56.287 0.071 0.000 0.880 168 K CB 1.345 33.873 32.500 0.047 0.000 1.488 168 K HN 0.759 nan 8.250 nan 0.000 0.425 169 S N -0.832 114.908 115.700 0.066 0.000 2.578 169 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 169 S C 0.396 175.025 174.600 0.048 0.000 1.091 169 S CA -0.144 58.100 58.200 0.075 0.000 1.032 169 S CB 1.351 64.596 63.200 0.074 0.000 1.064 169 S HN 0.771 nan 8.310 nan 0.000 0.508 170 T N -1.739 112.848 114.554 0.056 0.000 3.040 170 T HA 0.381 4.731 4.350 -0.000 0.000 0.266 170 T C -0.038 174.683 174.700 0.035 0.000 1.005 170 T CA -0.171 61.949 62.100 0.035 0.000 0.906 170 T CB -0.169 68.713 68.868 0.024 0.000 1.082 170 T HN 0.514 nan 8.240 nan 0.000 0.531 171 V N 1.117 121.056 119.914 0.042 0.000 2.760 171 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 171 V C -0.902 175.175 176.094 -0.028 0.000 1.077 171 V CA -1.081 61.205 62.300 -0.023 0.000 0.910 171 V CB 2.409 34.218 31.823 -0.024 0.000 1.008 171 V HN 0.213 nan 8.190 nan 0.000 0.424 172 K N 3.864 124.214 120.400 -0.083 0.000 2.259 172 K HA 0.672 4.992 4.320 -0.000 0.000 0.249 172 K C -0.923 175.605 176.600 -0.119 0.000 0.942 172 K CA -0.983 55.266 56.287 -0.064 0.000 0.816 172 K CB 1.880 34.353 32.500 -0.046 0.000 1.155 172 K HN 0.456 nan 8.250 nan 0.000 0.428 173 M N 2.943 122.494 119.600 -0.081 0.000 2.200 173 M HA 0.162 4.642 4.480 -0.000 0.000 0.355 173 M C -0.091 176.165 176.300 -0.072 0.000 1.283 173 M CA -0.434 54.809 55.300 -0.095 0.000 1.124 173 M CB 0.221 32.796 32.600 -0.042 0.000 1.625 173 M HN 0.463 nan 8.290 nan 0.000 0.463 174 V N 1.791 121.654 119.914 -0.086 0.000 2.789 174 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 174 V C -0.691 175.374 176.094 -0.049 0.000 1.073 174 V CA -1.043 61.220 62.300 -0.062 0.000 0.921 174 V CB 1.930 33.713 31.823 -0.066 0.000 1.009 174 V HN 0.887 nan 8.190 nan 0.000 0.426 175 Q N 2.499 122.274 119.800 -0.041 0.000 2.288 175 Q HA 0.605 4.944 4.340 -0.000 0.000 0.258 175 Q C 0.173 176.139 176.000 -0.057 0.000 0.957 175 Q CA 0.099 55.878 55.803 -0.040 0.000 0.919 175 Q CB 1.172 29.888 28.738 -0.036 0.000 1.185 175 Q HN 1.164 nan 8.270 nan 0.000 0.408 176 T N 0.271 114.786 114.554 -0.065 0.000 2.940 176 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 176 T C -1.998 172.578 174.700 -0.207 0.000 1.045 176 T CA -1.958 60.069 62.100 -0.121 0.000 1.018 176 T CB 1.138 69.965 68.868 -0.068 0.000 1.151 176 T HN 0.396 nan 8.240 nan 0.000 0.529 177 P HA 0.017 nan 4.420 nan 0.000 0.223 177 P C 0.047 177.089 177.300 -0.431 0.000 1.144 177 P CA 0.886 63.680 63.100 -0.510 0.000 0.783 177 P CB -0.192 31.036 31.700 -0.786 0.000 0.771 178 Y N -1.427 118.872 120.300 -0.001 0.000 2.467 178 Y HA 0.538 5.088 4.550 -0.000 0.000 0.250 178 Y C 1.467 177.371 175.900 0.006 0.000 1.155 178 Y CA -0.156 57.945 58.100 0.002 0.000 1.249 178 Y CB 0.045 38.506 38.460 0.001 0.000 1.146 178 Y HN -0.102 nan 8.280 nan 0.000 0.524 179 G N 0.034 108.882 108.800 0.081 0.000 2.357 179 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.643 179 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.643 179 G C -1.238 173.681 174.900 0.032 0.000 1.358 179 G CA -1.259 43.876 45.100 0.058 0.000 0.986 179 G HN 0.024 nan 8.290 nan 0.000 0.620 180 I N 0.834 121.416 120.570 0.020 0.000 2.416 180 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 180 I C 0.919 177.034 176.117 -0.004 0.000 1.051 180 I CA -0.394 60.906 61.300 -0.001 0.000 1.375 180 I CB 0.950 38.950 38.000 -0.000 0.000 1.407 180 I HN 0.745 nan 8.210 nan 0.000 0.516 181 V N 4.734 124.622 119.914 -0.043 0.000 3.159 181 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 181 V C -2.757 173.166 176.094 -0.285 0.000 1.190 181 V CA -2.414 59.821 62.300 -0.108 0.000 1.037 181 V CB 1.780 33.619 31.823 0.027 0.000 1.060 181 V HN 0.466 nan 8.190 nan 0.000 0.437 182 P HA 0.121 nan 4.420 nan 0.000 0.268 182 P C -0.088 176.858 177.300 -0.590 0.000 1.205 182 P CA 0.495 63.092 63.100 -0.838 0.000 0.771 182 P CB 0.722 31.271 31.700 -1.919 0.000 0.858 183 D N 2.085 122.245 120.400 -0.399 0.000 2.221 183 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 183 D C 1.518 177.705 176.300 -0.188 0.000 0.982 183 D CA 1.505 55.372 54.000 -0.222 0.000 0.857 183 D CB -1.436 39.280 40.800 -0.139 0.000 0.934 183 D HN 0.239 nan 8.370 nan 0.000 0.475 184 V N -1.850 117.871 119.914 -0.322 0.000 2.490 184 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 184 V C 2.106 178.237 176.094 0.062 0.000 1.061 184 V CA 1.161 63.372 62.300 -0.148 0.000 1.064 184 V CB -1.204 30.465 31.823 -0.258 0.000 0.670 184 V HN 0.032 nan 8.190 nan 0.000 0.461 185 Y N 0.896 121.069 120.300 -0.210 0.000 2.263 185 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 185 Y C 2.823 178.698 175.900 -0.041 0.000 1.130 185 Y CA 0.975 59.017 58.100 -0.097 0.000 1.179 185 Y CB -0.765 37.613 38.460 -0.137 0.000 0.998 185 Y HN 0.371 nan 8.280 nan 0.000 0.532 186 E N 1.179 121.434 120.200 0.092 0.000 2.072 186 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 186 E C 1.797 178.425 176.600 0.048 0.000 0.985 186 E CA 1.134 57.566 56.400 0.053 0.000 0.801 186 E CB 0.081 29.783 29.700 0.003 0.000 0.750 186 E HN 0.424 nan 8.360 nan 0.000 0.452 187 K N 0.352 120.790 120.400 0.065 0.000 2.057 187 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 187 K C 2.246 178.952 176.600 0.176 0.000 1.049 187 K CA 1.526 57.881 56.287 0.113 0.000 0.931 187 K CB -0.109 32.482 32.500 0.152 0.000 0.714 187 K HN 0.170 nan 8.250 nan 0.000 0.440 188 E N 0.584 120.892 120.200 0.180 0.000 2.153 188 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 188 E C 2.053 178.712 176.600 0.099 0.000 0.988 188 E CA 1.504 58.010 56.400 0.177 0.000 0.811 188 E CB -0.049 29.755 29.700 0.173 0.000 0.746 188 E HN 0.321 nan 8.360 nan 0.000 0.466 189 S N 0.555 116.290 115.700 0.058 0.000 2.447 189 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 189 S C 1.732 176.319 174.600 -0.022 0.000 1.006 189 S CA 0.621 58.836 58.200 0.024 0.000 0.957 189 S CB -0.015 63.215 63.200 0.050 0.000 0.773 189 S HN 0.136 nan 8.310 nan 0.000 0.507 190 R N -0.011 120.424 120.500 -0.108 0.000 2.362 190 R HA 0.345 4.685 4.340 -0.000 0.000 0.227 190 R C 0.134 176.180 176.300 -0.423 0.000 0.905 190 R CA 0.048 55.994 56.100 -0.256 0.000 1.067 190 R CB 0.206 30.303 30.300 -0.340 0.000 1.078 190 R HN 0.498 nan 8.270 nan 0.000 0.516 191 H N 0.000 119.089 119.070 0.031 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.064 56.048 0.027 0.000 1.023 191 H CB 0.000 29.781 29.762 0.032 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496