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 2f9n_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.306 61.300 0.009 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 4.263 124.188 119.914 0.018 0.000 2.394 17 V HA 0.705 4.825 4.120 0.000 0.000 0.282 17 V C 1.106 177.207 176.094 0.011 0.000 1.031 17 V CA 0.540 62.852 62.300 0.020 0.000 0.881 17 V CB 1.276 33.110 31.823 0.018 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.451 18 G N 3.531 112.341 108.800 0.017 0.000 2.148 18 G HA2 -0.145 3.816 3.960 0.000 0.000 0.254 18 G HA3 -0.145 3.816 3.960 0.000 0.000 0.254 18 G C 0.455 175.368 174.900 0.021 0.000 0.981 18 G CA 0.243 45.351 45.100 0.015 0.000 0.670 18 G HN 1.292 nan 8.290 nan 0.000 0.528 19 G N -1.063 107.754 108.800 0.027 0.000 2.857 19 G HA2 0.775 4.735 3.960 0.000 0.000 0.217 19 G HA3 0.775 4.735 3.960 0.000 0.000 0.217 19 G C -0.136 174.797 174.900 0.055 0.000 1.357 19 G CA 0.393 45.521 45.100 0.047 0.000 1.033 19 G HN 0.926 nan 8.290 nan 0.000 0.571 20 Q N -0.569 119.274 119.800 0.070 0.000 2.544 20 Q HA 0.406 4.746 4.340 0.000 0.000 0.291 20 Q C -1.264 174.764 176.000 0.047 0.000 1.068 20 Q CA -0.760 55.080 55.803 0.062 0.000 0.785 20 Q CB 1.711 30.495 28.738 0.077 0.000 1.481 20 Q HN 0.586 nan 8.270 nan 0.000 0.430 21 E N 0.650 120.870 120.200 0.034 0.000 2.384 21 E HA 0.375 4.725 4.350 0.000 0.000 0.266 21 E C -0.486 176.121 176.600 0.013 0.000 1.012 21 E CA -0.073 56.332 56.400 0.009 0.000 0.901 21 E CB 0.819 30.530 29.700 0.018 0.000 0.967 21 E HN 0.587 nan 8.360 nan 0.000 0.435 22 A N 4.939 127.757 122.820 -0.003 0.000 2.371 22 A HA 0.341 4.662 4.320 0.000 0.000 0.257 22 A C -2.227 175.319 177.584 -0.062 0.000 1.089 22 A CA -1.375 50.686 52.037 0.040 0.000 0.794 22 A CB 0.156 19.265 19.000 0.181 0.000 1.029 22 A HN 0.353 nan 8.150 nan 0.000 0.488 23 P HA 0.141 nan 4.420 nan 0.000 0.269 23 P C 0.553 177.732 177.300 -0.201 0.000 1.215 23 P CA -0.263 62.742 63.100 -0.158 0.000 0.780 23 P CB 0.501 32.077 31.700 -0.206 0.000 0.898 24 R N 0.899 121.307 120.500 -0.154 0.000 2.152 24 R HA -0.085 4.255 4.340 0.000 0.000 0.232 24 R C 1.801 177.974 176.300 -0.211 0.000 1.117 24 R CA 1.847 57.857 56.100 -0.149 0.000 0.981 24 R CB -0.734 29.513 30.300 -0.089 0.000 0.870 24 R HN 0.576 nan 8.270 nan 0.000 0.451 25 S N 0.277 115.832 115.700 -0.240 0.000 2.607 25 S HA 0.058 4.529 4.470 0.000 0.000 0.224 25 S C 0.573 174.893 174.600 -0.466 0.000 0.969 25 S CA 0.230 58.263 58.200 -0.278 0.000 0.927 25 S CB 0.152 63.223 63.200 -0.216 0.000 0.772 25 S HN -0.004 nan 8.310 nan 0.000 0.533 26 K N 0.909 120.915 120.400 -0.657 0.000 2.138 26 K HA 0.240 4.560 4.320 0.000 0.000 0.263 26 K C -0.737 175.118 176.600 -1.242 0.000 0.965 26 K CA -0.627 54.917 56.287 -1.238 0.000 0.868 26 K CB 0.696 32.156 32.500 -1.733 0.000 1.083 26 K HN 0.552 nan 8.250 nan 0.000 0.443 27 W N 1.316 122.015 121.300 -1.001 0.000 5.432 27 W HA -0.120 4.541 4.660 0.000 0.000 0.413 27 W C -1.519 174.175 176.519 -1.375 0.000 1.618 27 W CA -0.540 55.901 57.345 -1.507 0.000 0.942 27 W CB -1.803 27.133 29.460 -0.873 0.000 2.830 27 W HN 0.531 nan 8.180 nan 0.000 1.362 28 P HA -0.183 nan 4.420 nan 0.000 0.228 28 P C 1.189 178.199 177.300 -0.484 0.000 1.151 28 P CA 2.254 64.908 63.100 -0.742 0.000 0.770 28 P CB -0.192 30.997 31.700 -0.851 0.000 0.786 29 W N -0.394 120.819 121.300 -0.145 0.000 3.139 29 W HA 0.351 5.012 4.660 0.000 0.000 0.260 29 W C 0.702 177.226 176.519 0.008 0.000 1.312 29 W CA -0.593 56.724 57.345 -0.046 0.000 1.606 29 W CB -1.589 27.866 29.460 -0.009 0.000 1.118 29 W HN -0.146 nan 8.180 nan 0.000 0.675 30 Q N 2.866 122.653 119.800 -0.021 0.000 2.300 30 Q HA 0.298 4.638 4.340 0.000 0.000 0.280 30 Q C -0.192 175.911 176.000 0.171 0.000 1.033 30 Q CA 0.069 55.929 55.803 0.095 0.000 0.903 30 Q CB 1.063 29.746 28.738 -0.092 0.000 1.195 30 Q HN 0.269 nan 8.270 nan 0.000 0.386 31 V N 0.633 120.682 119.914 0.224 0.000 3.074 31 V HA 0.870 4.990 4.120 0.000 0.000 0.314 31 V C -0.927 175.333 176.094 0.276 0.000 1.117 31 V CA -0.581 61.844 62.300 0.210 0.000 1.014 31 V CB 2.195 34.083 31.823 0.108 0.000 1.057 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 S N 2.828 118.595 115.700 0.112 0.000 2.478 32 S HA 0.728 5.198 4.470 0.000 0.000 0.312 32 S C -0.786 173.733 174.600 -0.135 0.000 1.094 32 S CA -0.749 57.462 58.200 0.019 0.000 1.081 32 S CB 0.736 63.740 63.200 -0.326 0.000 1.007 32 S HN 0.825 nan 8.310 nan 0.000 0.475 33 L N 5.211 126.230 121.223 -0.339 0.000 2.289 33 L HA 0.649 4.989 4.340 0.000 0.000 0.285 33 L C 0.292 176.859 176.870 -0.504 0.000 1.049 33 L CA -0.923 53.615 54.840 -0.502 0.000 0.804 33 L CB 0.856 42.389 42.059 -0.876 0.000 1.195 33 L HN 0.504 nan 8.230 nan 0.000 0.428 34 R N 2.354 122.845 120.500 -0.016 0.000 2.637 34 R HA 0.643 4.983 4.340 0.000 0.000 0.291 34 R C -0.996 175.673 176.300 0.615 0.000 0.963 34 R CA -0.812 55.471 56.100 0.306 0.000 0.901 34 R CB 2.600 33.080 30.300 0.300 0.000 1.160 34 R HN 0.369 nan 8.270 nan 0.000 0.457 35 V N 2.179 122.390 119.914 0.495 0.000 2.628 35 V HA 0.443 4.563 4.120 0.000 0.000 0.306 35 V C -0.186 175.860 176.094 -0.080 0.000 1.045 35 V CA -1.109 61.310 62.300 0.199 0.000 0.905 35 V CB 1.968 33.691 31.823 -0.166 0.000 0.997 35 V HN 0.715 nan 8.190 nan 0.000 0.436 36 R N 5.409 125.697 120.500 -0.353 0.000 2.370 36 R HA 0.268 4.608 4.340 0.000 0.000 0.309 36 R C -0.201 175.773 176.300 -0.543 0.000 1.059 36 R CA -0.105 55.451 56.100 -0.906 0.000 0.981 36 R CB 0.076 29.789 30.300 -0.978 0.000 0.972 36 R HN 0.831 nan 8.270 nan 0.000 0.437 37 Y N 2.142 122.280 120.300 -0.270 0.000 3.037 37 Y HA -0.239 4.312 4.550 0.000 0.000 0.353 37 Y C -0.625 175.097 175.900 -0.296 0.000 1.263 37 Y CA -0.525 57.414 58.100 -0.269 0.000 1.427 37 Y CB -0.106 38.199 38.460 -0.258 0.000 1.282 37 Y HN 0.556 nan 8.280 nan 0.000 0.666 38 W N 3.262 124.550 121.300 -0.020 0.000 2.290 38 W HA 0.286 4.946 4.660 -0.000 0.000 0.408 38 W C 0.289 176.776 176.519 -0.053 0.000 0.966 38 W CA -0.577 56.737 57.345 -0.050 0.000 1.579 38 W CB 0.096 29.583 29.460 0.045 0.000 1.662 38 W HN 0.498 nan 8.180 nan 0.000 0.341 39 M N 3.406 122.839 119.600 -0.278 0.000 2.200 39 M HA 0.136 4.616 4.480 0.000 0.000 0.355 39 M C 0.326 176.728 176.300 0.170 0.000 1.283 39 M CA -0.295 54.838 55.300 -0.277 0.000 1.124 39 M CB 0.422 32.605 32.600 -0.696 0.000 1.625 39 M HN 0.400 nan 8.290 nan 0.000 0.463 40 H N 5.218 124.404 119.070 0.193 0.000 2.848 40 H HA 0.183 4.740 4.556 0.000 0.000 0.341 40 H C -0.387 175.019 175.328 0.129 0.000 1.060 40 H CA 0.785 56.847 56.048 0.023 0.000 1.444 40 H CB 0.392 30.042 29.762 -0.186 0.000 1.446 40 H HN 0.693 nan 8.280 nan 0.000 0.583 41 F N 0.805 120.377 119.950 -0.629 0.000 2.876 41 F HA 0.436 4.964 4.527 0.000 0.000 0.344 41 F C -0.580 174.968 175.800 -0.421 0.000 1.029 41 F CA -0.652 57.117 58.000 -0.385 0.000 1.154 41 F CB 0.097 38.992 39.000 -0.175 0.000 1.040 41 F HN 0.495 nan 8.300 nan 0.000 0.576 42 c N 0.540 118.442 118.600 -1.164 0.000 3.312 42 c HA 0.757 5.327 4.570 0.000 0.000 0.332 42 c C 0.567 174.420 174.090 -0.395 0.000 1.340 42 c CA -0.499 55.470 56.329 -0.600 0.000 1.265 42 c CB 1.171 43.372 42.510 -0.515 0.000 1.563 42 c HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.125 108.641 108.800 -0.056 0.000 2.613 43 G HA2 0.840 4.800 3.960 0.000 0.000 0.303 43 G HA3 0.840 4.800 3.960 0.000 0.000 0.303 43 G C -0.284 174.619 174.900 0.005 0.000 1.312 43 G CA 0.185 45.346 45.100 0.102 0.000 1.036 43 G HN 1.460 nan 8.290 nan 0.000 0.513 44 G N -1.610 107.233 108.800 0.072 0.000 2.550 44 G HA2 0.644 4.604 3.960 0.000 0.000 0.293 44 G HA3 0.644 4.604 3.960 0.000 0.000 0.293 44 G C -0.993 173.983 174.900 0.128 0.000 1.402 44 G CA 0.343 45.482 45.100 0.065 0.000 0.784 44 G HN 1.544 nan 8.290 nan 0.000 0.482 45 S N -1.038 114.745 115.700 0.138 0.000 2.541 45 S HA 0.624 5.094 4.470 0.000 0.000 0.280 45 S C -1.158 173.560 174.600 0.198 0.000 1.112 45 S CA -0.692 57.628 58.200 0.199 0.000 0.925 45 S CB 1.951 65.237 63.200 0.143 0.000 1.067 45 S HN 1.160 nan 8.310 nan 0.000 0.479 46 L N 3.750 125.122 121.223 0.249 0.000 2.342 46 L HA 0.466 4.806 4.340 0.000 0.000 0.285 46 L C 0.607 177.623 176.870 0.243 0.000 1.095 46 L CA -0.213 54.770 54.840 0.237 0.000 0.843 46 L CB -0.041 42.154 42.059 0.226 0.000 1.201 46 L HN 0.840 nan 8.230 nan 0.000 0.445 47 I N 1.357 122.074 120.570 0.246 0.000 4.018 47 I HA 0.334 4.504 4.170 0.000 0.000 0.337 47 I C 0.186 176.484 176.117 0.302 0.000 1.327 47 I CA -0.076 61.358 61.300 0.223 0.000 1.100 47 I CB -0.082 38.024 38.000 0.177 0.000 1.025 47 I HN 0.563 nan 8.210 nan 0.000 0.396 48 H N 0.879 120.086 119.070 0.230 0.000 3.068 48 H HA 0.276 4.833 4.556 0.000 0.000 0.342 48 H C -2.767 172.697 175.328 0.227 0.000 1.284 48 H CA -0.967 55.224 56.048 0.239 0.000 1.181 48 H CB 2.211 32.160 29.762 0.310 0.000 1.898 48 H HN -0.314 nan 8.280 nan 0.000 0.540 49 P HA -0.086 nan 4.420 nan 0.000 0.221 49 P C 0.778 178.188 177.300 0.184 0.000 1.145 49 P CA 1.375 64.493 63.100 0.031 0.000 0.795 49 P CB 0.289 31.929 31.700 -0.100 0.000 0.775 50 Q N -3.136 116.945 119.800 0.469 0.000 2.171 50 Q HA 0.106 4.446 4.340 0.000 0.000 0.218 50 Q C -0.812 175.098 176.000 -0.150 0.000 0.822 50 Q CA -0.166 55.706 55.803 0.115 0.000 0.987 50 Q CB 0.428 29.175 28.738 0.014 0.000 1.144 50 Q HN 0.170 nan 8.270 nan 0.000 0.494 51 W N -0.114 121.303 121.300 0.195 0.000 2.839 51 W HA 0.517 5.177 4.660 0.000 0.000 0.334 51 W C -0.938 175.643 176.519 0.104 0.000 1.064 51 W CA -0.658 56.748 57.345 0.101 0.000 1.236 51 W CB 1.517 31.010 29.460 0.055 0.000 1.405 51 W HN -0.335 nan 8.180 nan 0.000 0.478 52 V N 4.678 124.775 119.914 0.305 0.000 2.459 52 V HA 0.418 4.538 4.120 0.000 0.000 0.295 52 V C -0.679 175.543 176.094 0.213 0.000 1.029 52 V CA -1.037 61.389 62.300 0.210 0.000 0.874 52 V CB 1.454 33.347 31.823 0.116 0.000 0.985 52 V HN 0.372 nan 8.190 nan 0.000 0.438 53 L N 4.908 126.235 121.223 0.173 0.000 2.289 53 L HA 0.829 5.169 4.340 0.000 0.000 0.285 53 L C 0.016 176.940 176.870 0.091 0.000 1.049 53 L CA 1.109 56.036 54.840 0.145 0.000 0.804 53 L CB 1.680 43.819 42.059 0.132 0.000 1.195 53 L HN 0.851 nan 8.230 nan 0.000 0.428 54 T N 2.932 117.521 114.554 0.059 0.000 2.645 54 T HA 0.815 5.165 4.350 0.000 0.000 0.300 54 T C -1.399 173.260 174.700 -0.069 0.000 1.210 54 T CA -0.053 62.040 62.100 -0.011 0.000 1.034 54 T CB 1.074 69.919 68.868 -0.039 0.000 1.537 54 T HN 0.865 nan 8.240 nan 0.000 0.492 55 A N 0.479 123.204 122.820 -0.159 0.000 2.306 55 A HA 0.750 5.070 4.320 0.000 0.000 0.314 55 A C 1.427 178.787 177.584 -0.374 0.000 1.164 55 A CA 0.227 52.110 52.037 -0.257 0.000 0.822 55 A CB 0.492 19.296 19.000 -0.327 0.000 1.130 55 A HN 1.177 nan 8.150 nan 0.000 0.496 56 A N 1.224 123.740 122.820 -0.507 0.000 1.908 56 A HA -0.189 4.131 4.320 0.000 0.000 0.218 56 A C 1.831 178.954 177.584 -0.768 0.000 1.181 56 A CA 1.913 53.488 52.037 -0.771 0.000 0.627 56 A CB -1.098 17.060 19.000 -1.403 0.000 0.818 56 A HN 1.121 nan 8.150 nan 0.000 0.445 57 H N -1.704 117.001 119.070 -0.608 0.000 2.518 57 H HA -0.096 4.460 4.556 0.000 0.000 0.289 57 H C 1.856 177.168 175.328 -0.027 0.000 1.051 57 H CA 1.390 57.348 56.048 -0.150 0.000 1.280 57 H CB -0.693 29.129 29.762 0.099 0.000 1.380 57 H HN 0.425 nan 8.280 nan 0.000 0.566 58 c N 1.509 119.845 118.600 -0.441 0.000 2.435 58 c HA 0.066 4.636 4.570 0.000 0.000 0.279 58 c C 1.561 175.719 174.090 0.112 0.000 1.321 58 c CA 0.499 56.767 56.329 -0.101 0.000 1.752 58 c CB -0.578 41.860 42.510 -0.120 0.000 1.959 58 c HN 0.544 nan 8.230 nan 0.000 0.500 59 V N -1.691 118.221 119.914 -0.005 0.000 3.046 59 V HA 0.502 4.622 4.120 0.000 0.000 0.316 59 V C -0.411 175.682 176.094 -0.002 0.000 1.104 59 V CA -0.965 61.347 62.300 0.021 0.000 1.006 59 V CB 0.850 32.695 31.823 0.037 0.000 1.058 59 V HN 0.140 nan 8.190 nan 0.000 0.440 60 D N 1.160 121.563 120.400 0.005 0.000 3.988 60 D HA -0.149 4.491 4.640 0.000 0.000 0.201 60 D C 1.062 177.380 176.300 0.030 0.000 1.147 60 D CA 0.827 54.835 54.000 0.014 0.000 0.749 60 D CB 0.217 41.021 40.800 0.007 0.000 1.190 60 D HN 0.641 nan 8.370 nan 0.000 0.621 61 L N 3.341 124.583 121.223 0.032 0.000 2.349 61 L HA -0.159 4.182 4.340 0.000 0.000 0.220 61 L C 2.420 179.331 176.870 0.068 0.000 1.130 61 L CA 1.000 55.865 54.840 0.042 0.000 0.791 61 L CB -0.490 41.582 42.059 0.021 0.000 0.918 61 L HN 0.500 nan 8.230 nan 0.000 0.444 62 A N 0.103 122.967 122.820 0.073 0.000 2.121 62 A HA -0.130 4.190 4.320 0.000 0.000 0.218 62 A C 2.248 179.961 177.584 0.216 0.000 1.154 62 A CA 1.703 53.809 52.037 0.115 0.000 0.679 62 A CB -0.610 18.439 19.000 0.080 0.000 0.795 62 A HN 0.496 nan 8.150 nan 0.000 0.458 63 T N -2.618 112.034 114.554 0.164 0.000 3.107 63 T HA 0.530 4.880 4.350 0.000 0.000 0.249 63 T C 0.190 175.096 174.700 0.343 0.000 1.096 63 T CA -0.165 62.042 62.100 0.178 0.000 1.012 63 T CB -0.477 68.403 68.868 0.020 0.000 0.977 63 T HN 0.188 nan 8.240 nan 0.000 0.527 64 L N 0.793 122.212 121.223 0.327 0.000 2.370 64 L HA 0.770 5.110 4.340 0.000 0.000 0.266 64 L C -0.238 176.687 176.870 0.091 0.000 1.002 64 L CA -1.335 53.684 54.840 0.298 0.000 0.818 64 L CB 2.033 44.209 42.059 0.195 0.000 1.325 64 L HN -0.110 nan 8.230 nan 0.000 0.418 65 R N 1.110 121.609 120.500 -0.001 0.000 2.774 65 R HA 0.725 5.065 4.340 0.000 0.000 0.272 65 R C -1.454 174.766 176.300 -0.133 0.000 1.000 65 R CA -0.870 55.077 56.100 -0.256 0.000 0.906 65 R CB 2.702 32.577 30.300 -0.709 0.000 1.227 65 R HN 0.306 nan 8.270 nan 0.000 0.468 66 V N 1.891 121.713 119.914 -0.154 0.000 2.555 66 V HA 0.333 4.453 4.120 0.000 0.000 0.302 66 V C -0.517 175.505 176.094 -0.120 0.000 1.038 66 V CA -0.694 61.540 62.300 -0.109 0.000 0.887 66 V CB 1.895 33.673 31.823 -0.075 0.000 0.991 66 V HN 0.584 nan 8.190 nan 0.000 0.434 67 Q N 4.031 123.770 119.800 -0.102 0.000 2.325 67 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 67 Q C -1.123 174.853 176.000 -0.039 0.000 1.020 67 Q CA -0.276 55.467 55.803 -0.100 0.000 0.785 67 Q CB 1.560 30.203 28.738 -0.159 0.000 1.259 67 Q HN 0.674 nan 8.270 nan 0.000 0.452 68 L N 1.737 122.952 121.223 -0.014 0.000 2.482 68 L HA 0.463 4.803 4.340 0.000 0.000 0.242 68 L C 0.461 177.368 176.870 0.062 0.000 1.210 68 L CA -1.082 53.777 54.840 0.030 0.000 0.819 68 L CB 0.203 42.275 42.059 0.020 0.000 1.203 68 L HN 0.662 nan 8.230 nan 0.000 0.495 69 R N 1.734 122.275 120.500 0.068 0.000 2.485 69 R HA -0.065 4.275 4.340 0.000 0.000 0.304 69 R C -0.674 175.679 176.300 0.088 0.000 0.934 69 R CA 0.639 56.790 56.100 0.085 0.000 1.102 69 R CB -0.343 29.938 30.300 -0.033 0.000 0.906 69 R HN 0.642 nan 8.270 nan 0.000 0.407 70 E N 2.223 122.532 120.200 0.182 0.000 2.367 70 E HA 0.149 4.499 4.350 0.000 0.000 0.273 70 E C -0.515 176.215 176.600 0.217 0.000 0.903 70 E CA -1.001 55.484 56.400 0.141 0.000 0.764 70 E CB 1.448 31.194 29.700 0.076 0.000 1.252 70 E HN 0.461 nan 8.360 nan 0.000 0.446 71 Q N 0.669 120.539 119.800 0.116 0.000 2.187 71 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 71 Q C -0.528 175.388 176.000 -0.139 0.000 0.957 71 Q CA 1.570 57.357 55.803 -0.027 0.000 0.857 71 Q CB 0.184 28.863 28.738 -0.097 0.000 0.929 71 Q HN 0.631 nan 8.270 nan 0.000 0.453 72 H N -1.011 118.241 119.070 0.303 0.000 2.689 72 H HA 0.368 4.924 4.556 0.000 0.000 0.346 72 H C -1.144 174.282 175.328 0.162 0.000 1.037 72 H CA -0.734 55.534 56.048 0.367 0.000 1.234 72 H CB 1.275 31.309 29.762 0.453 0.000 1.572 72 H HN 0.039 nan 8.280 nan 0.000 0.524 73 L N 3.958 125.154 121.223 -0.045 0.000 2.525 73 L HA -0.140 4.200 4.340 0.000 0.000 0.278 73 L C 0.202 176.691 176.870 -0.635 0.000 1.218 73 L CA 0.553 54.925 54.840 -0.780 0.000 0.878 73 L CB -0.033 41.110 42.059 -1.526 0.000 1.127 73 L HN 0.933 nan 8.230 nan 0.000 0.492 74 Y N 0.305 120.442 120.300 -0.271 0.000 4.167 74 Y HA -0.340 4.210 4.550 0.000 0.000 0.343 74 Y C 0.142 175.892 175.900 -0.249 0.000 1.160 74 Y CA 0.583 58.508 58.100 -0.292 0.000 1.963 74 Y CB -2.202 35.991 38.460 -0.446 0.000 0.922 74 Y HN 0.431 nan 8.280 nan 0.000 0.443 80 D N 2.071 122.506 120.400 0.058 0.000 2.472 80 D HA 0.045 4.685 4.640 0.000 0.000 0.237 80 D C 0.229 176.527 176.300 -0.004 0.000 1.141 80 D CA 0.906 54.912 54.000 0.011 0.000 0.875 80 D CB 0.579 41.395 40.800 0.026 0.000 1.192 80 D HN 0.014 nan 8.370 nan 0.000 0.450 81 Q N 1.621 121.400 119.800 -0.036 0.000 2.891 81 Q HA 0.287 4.627 4.340 0.000 0.000 0.242 81 Q C -0.654 175.291 176.000 -0.092 0.000 0.959 81 Q CA -0.373 55.402 55.803 -0.047 0.000 0.707 81 Q CB 1.016 29.737 28.738 -0.028 0.000 1.283 81 Q HN 0.292 nan 8.270 nan 0.000 0.480 82 L N 2.534 123.670 121.223 -0.146 0.000 2.426 82 L HA 0.367 4.708 4.340 0.000 0.000 0.271 82 L C -0.207 176.535 176.870 -0.213 0.000 1.169 82 L CA -0.111 54.589 54.840 -0.234 0.000 0.836 82 L CB 0.342 42.142 42.059 -0.431 0.000 1.112 82 L HN 0.355 nan 8.230 nan 0.000 0.465 83 L N 4.838 125.941 121.223 -0.200 0.000 2.341 83 L HA 0.526 4.866 4.340 0.000 0.000 0.278 83 L C -2.163 174.601 176.870 -0.177 0.000 1.005 83 L CA -1.983 52.763 54.840 -0.157 0.000 0.818 83 L CB 2.000 43.995 42.059 -0.107 0.000 1.259 83 L HN 0.381 nan 8.230 nan 0.000 0.418 84 P HA 0.152 nan 4.420 nan 0.000 0.276 84 P C -0.823 176.414 177.300 -0.106 0.000 1.252 84 P CA -0.359 62.660 63.100 -0.135 0.000 0.802 84 P CB 1.609 33.246 31.700 -0.103 0.000 1.035 85 V N 1.450 121.314 119.914 -0.084 0.000 2.394 85 V HA 0.110 4.230 4.120 0.000 0.000 0.282 85 V C 1.864 177.911 176.094 -0.080 0.000 1.031 85 V CA 0.213 62.465 62.300 -0.081 0.000 0.881 85 V CB 0.814 32.609 31.823 -0.046 0.000 0.982 85 V HN 0.716 nan 8.190 nan 0.000 0.451 86 S N 4.726 120.355 115.700 -0.117 0.000 2.357 86 S HA 0.070 4.540 4.470 0.000 0.000 0.221 86 S C 0.778 175.329 174.600 -0.082 0.000 1.031 86 S CA 1.037 59.172 58.200 -0.108 0.000 0.982 86 S CB 0.080 63.187 63.200 -0.156 0.000 0.853 86 S HN 0.876 nan 8.310 nan 0.000 0.458 87 R N -1.048 119.392 120.500 -0.101 0.000 2.716 87 R HA 0.608 4.948 4.340 0.000 0.000 0.271 87 R C -1.880 174.404 176.300 -0.028 0.000 1.028 87 R CA -0.858 55.214 56.100 -0.046 0.000 0.883 87 R CB 0.621 30.908 30.300 -0.021 0.000 1.250 87 R HN 0.209 nan 8.270 nan 0.000 0.465 88 I N 1.843 122.421 120.570 0.013 0.000 2.465 88 I HA 0.455 4.625 4.170 0.000 0.000 0.291 88 I C -0.726 175.418 176.117 0.045 0.000 1.014 88 I CA -1.107 60.216 61.300 0.039 0.000 1.093 88 I CB 2.162 40.184 38.000 0.037 0.000 1.267 88 I HN 0.457 nan 8.210 nan 0.000 0.431 89 I N 6.535 127.137 120.570 0.054 0.000 2.439 89 I HA 0.378 4.548 4.170 0.000 0.000 0.285 89 I C -0.618 175.604 176.117 0.176 0.000 1.021 89 I CA -0.689 60.624 61.300 0.022 0.000 1.091 89 I CB 1.881 39.696 38.000 -0.308 0.000 1.242 89 I HN 0.135 nan 8.210 nan 0.000 0.439 90 V N 4.884 124.890 119.914 0.153 0.000 2.483 90 V HA 0.258 4.378 4.120 0.000 0.000 0.295 90 V C 0.333 176.463 176.094 0.060 0.000 1.035 90 V CA -0.723 61.623 62.300 0.076 0.000 0.896 90 V CB 1.541 33.367 31.823 0.005 0.000 0.986 90 V HN 0.623 nan 8.190 nan 0.000 0.447 91 H N 7.939 126.760 119.070 -0.415 0.000 3.070 91 H HA 0.041 4.597 4.556 0.000 0.000 0.313 91 H C -1.489 173.731 175.328 -0.180 0.000 0.997 91 H CA -1.027 54.595 56.048 -0.710 0.000 1.438 91 H CB 1.688 30.765 29.762 -1.141 0.000 1.455 91 H HN 0.402 nan 8.280 nan 0.000 0.575 92 P HA -0.133 nan 4.420 nan 0.000 0.225 92 P C 0.910 178.339 177.300 0.216 0.000 1.148 92 P CA 0.857 64.010 63.100 0.088 0.000 0.779 92 P CB 0.449 32.172 31.700 0.037 0.000 0.780 93 Q N -1.178 118.872 119.800 0.416 0.000 2.435 93 Q HA 0.034 4.374 4.340 0.000 0.000 0.207 93 Q C 0.590 176.748 176.000 0.264 0.000 0.956 93 Q CA 0.006 55.995 55.803 0.310 0.000 0.917 93 Q CB -0.487 28.416 28.738 0.275 0.000 0.997 93 Q HN 0.331 nan 8.270 nan 0.000 0.497 94 F N 2.110 122.114 119.950 0.091 0.000 2.456 94 F HA 0.204 4.731 4.527 0.000 0.000 0.358 94 F C -0.336 175.546 175.800 0.136 0.000 1.095 94 F CA -0.760 57.242 58.000 0.003 0.000 1.216 94 F CB 0.229 39.187 39.000 -0.070 0.000 1.125 94 F HN -0.020 nan 8.300 nan 0.000 0.549 95 Y N 4.616 124.340 120.300 -0.960 0.000 2.655 95 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 95 Y C -0.708 174.677 175.900 -0.860 0.000 1.154 95 Y CA -2.352 55.340 58.100 -0.679 0.000 1.055 95 Y CB 0.169 38.448 38.460 -0.301 0.000 1.295 95 Y HN 0.631 nan 8.280 nan 0.000 0.465 96 I N 1.275 121.689 120.570 -0.260 0.000 2.815 96 I HA 0.142 4.313 4.170 0.000 0.000 0.291 96 I C 0.391 176.352 176.117 -0.259 0.000 1.209 96 I CA -0.316 60.850 61.300 -0.223 0.000 1.431 96 I CB 0.019 37.992 38.000 -0.045 0.000 1.351 96 I HN 0.827 nan 8.210 nan 0.000 0.585 97 I N 2.729 123.143 120.570 -0.261 0.000 6.945 97 I HA -0.307 3.863 4.170 0.000 0.000 0.126 97 I C -0.299 175.588 176.117 -0.383 0.000 1.748 97 I CA 0.545 61.690 61.300 -0.258 0.000 2.254 97 I CB -1.840 36.073 38.000 -0.146 0.000 3.408 97 I HN 0.946 nan 8.210 nan 0.000 0.230 98 Q N -0.371 119.085 119.800 -0.573 0.000 2.479 98 Q HA 0.589 4.929 4.340 0.000 0.000 0.276 98 Q C 0.154 175.786 176.000 -0.613 0.000 0.989 98 Q CA -0.300 55.094 55.803 -0.681 0.000 0.864 98 Q CB 1.510 29.565 28.738 -1.138 0.000 1.444 98 Q HN 0.211 nan 8.270 nan 0.000 0.388 99 T N -2.155 112.081 114.554 -0.530 0.000 3.044 99 T HA 0.439 4.789 4.350 0.000 0.000 0.260 99 T C 0.808 175.403 174.700 -0.174 0.000 1.019 99 T CA 0.141 62.000 62.100 -0.401 0.000 0.921 99 T CB 0.120 68.493 68.868 -0.825 0.000 1.053 99 T HN 0.787 nan 8.240 nan 0.000 0.533 100 G N 0.497 109.168 108.800 -0.215 0.000 2.572 100 G HA2 0.455 4.415 3.960 0.000 0.000 0.261 100 G HA3 0.455 4.415 3.960 0.000 0.000 0.261 100 G C 0.789 175.651 174.900 -0.064 0.000 1.197 100 G CA -0.292 44.739 45.100 -0.114 0.000 0.870 100 G HN 1.235 nan 8.290 nan 0.000 0.548 101 A N 0.175 122.936 122.820 -0.098 0.000 2.783 101 A HA -0.187 4.133 4.320 0.000 0.000 0.292 101 A C 0.721 178.126 177.584 -0.298 0.000 1.495 101 A CA 1.050 52.854 52.037 -0.388 0.000 0.787 101 A CB -1.681 17.073 19.000 -0.410 0.000 1.017 101 A HN 0.784 nan 8.150 nan 0.000 0.516 102 D N 0.057 120.368 120.400 -0.148 0.000 2.551 102 D HA 0.532 5.172 4.640 0.000 0.000 0.223 102 D C -0.203 175.922 176.300 -0.291 0.000 1.144 102 D CA 0.531 54.452 54.000 -0.132 0.000 1.025 102 D CB -0.357 40.501 40.800 0.096 0.000 1.085 102 D HN 0.652 nan 8.370 nan 0.000 0.506 103 I N 0.924 121.220 120.570 -0.458 0.000 2.775 103 I HA 0.648 4.818 4.170 0.000 0.000 0.295 103 I C -1.812 174.114 176.117 -0.318 0.000 1.287 103 I CA -0.534 60.546 61.300 -0.366 0.000 1.029 103 I CB 1.691 39.413 38.000 -0.464 0.000 1.282 103 I HN 0.260 nan 8.210 nan 0.000 0.426 104 A N 6.720 129.502 122.820 -0.064 0.000 2.609 104 A HA 0.861 5.181 4.320 0.000 0.000 0.291 104 A C -2.204 175.521 177.584 0.236 0.000 1.096 104 A CA -0.561 51.544 52.037 0.113 0.000 0.684 104 A CB 1.810 20.789 19.000 -0.036 0.000 1.282 104 A HN 0.594 nan 8.150 nan 0.000 0.412 105 L N 0.494 121.878 121.223 0.270 0.000 2.362 105 L HA 0.618 4.958 4.340 0.000 0.000 0.271 105 L C -1.456 175.559 176.870 0.241 0.000 1.002 105 L CA -0.810 54.180 54.840 0.250 0.000 0.818 105 L CB 1.910 44.060 42.059 0.152 0.000 1.298 105 L HN 0.516 nan 8.230 nan 0.000 0.420 106 L N 2.752 124.116 121.223 0.236 0.000 2.319 106 L HA 0.403 4.743 4.340 0.000 0.000 0.281 106 L C -0.093 176.738 176.870 -0.064 0.000 1.005 106 L CA -0.138 54.751 54.840 0.082 0.000 0.828 106 L CB 1.566 43.650 42.059 0.041 0.000 1.227 106 L HN 0.512 nan 8.230 nan 0.000 0.415 107 E N 3.490 123.468 120.200 -0.370 0.000 2.200 107 E HA 0.461 4.811 4.350 0.000 0.000 0.283 107 E C -0.877 175.434 176.600 -0.481 0.000 1.015 107 E CA -0.551 55.299 56.400 -0.916 0.000 0.819 107 E CB 0.902 29.848 29.700 -1.257 0.000 1.081 107 E HN 0.482 nan 8.360 nan 0.000 0.397 108 L N 3.574 124.546 121.223 -0.420 0.000 2.456 108 L HA 0.167 4.507 4.340 0.000 0.000 0.257 108 L C 1.629 178.369 176.870 -0.217 0.000 1.162 108 L CA -0.333 54.368 54.840 -0.231 0.000 0.808 108 L CB 0.606 42.577 42.059 -0.148 0.000 1.136 108 L HN 0.714 nan 8.230 nan 0.000 0.466 109 E N 0.492 120.607 120.200 -0.143 0.000 2.118 109 E HA -0.163 4.187 4.350 0.000 0.000 0.195 109 E C -0.035 176.509 176.600 -0.094 0.000 0.992 109 E CA 1.241 57.575 56.400 -0.111 0.000 0.804 109 E CB 0.248 29.901 29.700 -0.079 0.000 0.741 109 E HN 0.659 nan 8.360 nan 0.000 0.458 110 E N -0.377 119.774 120.200 -0.081 0.000 2.449 110 E HA 0.364 4.714 4.350 0.000 0.000 0.278 110 E C -2.868 173.712 176.600 -0.033 0.000 0.992 110 E CA -2.162 54.209 56.400 -0.049 0.000 0.807 110 E CB 1.858 31.540 29.700 -0.031 0.000 1.350 110 E HN -0.248 nan 8.360 nan 0.000 0.462 111 P HA 0.051 nan 4.420 nan 0.000 0.275 111 P C 0.221 177.528 177.300 0.012 0.000 1.228 111 P CA -0.421 62.694 63.100 0.025 0.000 0.786 111 P CB 1.061 32.790 31.700 0.048 0.000 0.927 112 V N 0.309 120.235 119.914 0.021 0.000 2.785 112 V HA 0.331 4.452 4.120 0.000 0.000 0.300 112 V C 0.194 176.300 176.094 0.021 0.000 1.062 112 V CA -0.814 61.496 62.300 0.018 0.000 1.029 112 V CB 0.008 31.848 31.823 0.029 0.000 1.024 112 V HN 0.387 nan 8.190 nan 0.000 0.477 113 N N 3.397 122.108 118.700 0.018 0.000 2.442 113 N HA 0.320 5.060 4.740 0.000 0.000 0.265 113 N C -0.543 174.987 175.510 0.034 0.000 1.138 113 N CA -0.557 52.505 53.050 0.020 0.000 0.956 113 N CB 0.541 39.036 38.487 0.014 0.000 1.067 113 N HN 0.563 nan 8.380 nan 0.000 0.474 114 I N 2.349 122.942 120.570 0.038 0.000 2.416 114 I HA 0.103 4.273 4.170 0.000 0.000 0.288 114 I C 0.894 177.047 176.117 0.060 0.000 1.051 114 I CA 0.254 61.593 61.300 0.065 0.000 1.375 114 I CB 0.079 38.113 38.000 0.057 0.000 1.407 114 I HN 0.565 nan 8.210 nan 0.000 0.516 115 S N 3.282 119.035 115.700 0.089 0.000 2.806 115 S HA 0.412 4.882 4.470 0.000 0.000 0.306 115 S C 0.767 175.446 174.600 0.132 0.000 1.167 115 S CA -0.044 58.199 58.200 0.071 0.000 0.847 115 S CB 1.452 64.678 63.200 0.044 0.000 1.216 115 S HN 0.542 nan 8.310 nan 0.000 0.532 116 S N 0.489 116.246 115.700 0.095 0.000 2.428 116 S HA -0.115 4.355 4.470 0.000 0.000 0.230 116 S C 1.747 176.414 174.600 0.112 0.000 1.014 116 S CA 0.737 59.024 58.200 0.145 0.000 0.957 116 S CB -0.737 62.495 63.200 0.054 0.000 0.784 116 S HN 0.882 nan 8.310 nan 0.000 0.499 117 R N 0.811 121.329 120.500 0.029 0.000 2.246 117 R HA 0.275 4.615 4.340 0.000 0.000 0.199 117 R C -0.437 175.810 176.300 -0.088 0.000 0.984 117 R CA 0.358 56.427 56.100 -0.051 0.000 1.015 117 R CB 0.015 30.290 30.300 -0.042 0.000 0.930 117 R HN 0.309 nan 8.270 nan 0.000 0.475 118 V N 2.818 122.720 119.914 -0.020 0.000 2.532 118 V HA 0.322 4.442 4.120 0.000 0.000 0.294 118 V C -1.396 174.750 176.094 0.086 0.000 1.036 118 V CA -0.930 61.355 62.300 -0.026 0.000 0.876 118 V CB 1.096 32.926 31.823 0.012 0.000 1.012 118 V HN 0.651 nan 8.190 nan 0.000 0.432 119 H N 1.119 120.231 119.070 0.070 0.000 2.948 119 H HA 0.736 5.292 4.556 0.000 0.000 0.315 119 H C -0.167 175.307 175.328 0.243 0.000 1.360 119 H CA -0.294 55.828 56.048 0.125 0.000 1.125 119 H CB 1.156 30.981 29.762 0.105 0.000 1.844 119 H HN 0.517 nan 8.280 nan 0.000 0.529 120 T N -0.814 114.024 114.554 0.474 0.000 2.868 120 T HA 0.430 4.780 4.350 0.000 0.000 0.292 120 T C -0.016 174.981 174.700 0.495 0.000 1.028 120 T CA -0.328 62.013 62.100 0.402 0.000 1.059 120 T CB 1.169 70.191 68.868 0.257 0.000 0.991 120 T HN 0.652 nan 8.240 nan 0.000 0.531 121 V N 3.439 123.486 119.914 0.222 0.000 2.612 121 V HA 0.543 4.663 4.120 0.000 0.000 0.301 121 V C 0.073 176.127 176.094 -0.066 0.000 1.046 121 V CA -1.316 60.862 62.300 -0.203 0.000 0.946 121 V CB 1.443 32.633 31.823 -1.055 0.000 1.003 121 V HN 1.091 nan 8.190 nan 0.000 0.459 122 M N 5.982 125.553 119.600 -0.049 0.000 2.217 122 M HA 0.422 4.902 4.480 0.000 0.000 0.354 122 M C -0.828 175.493 176.300 0.034 0.000 1.225 122 M CA -0.125 55.200 55.300 0.041 0.000 1.137 122 M CB 0.672 33.322 32.600 0.083 0.000 1.576 122 M HN 0.603 nan 8.290 nan 0.000 0.461 123 L N 6.447 127.721 121.223 0.085 0.000 2.418 123 L HA 0.517 4.857 4.340 0.000 0.000 0.265 123 L C -1.962 174.994 176.870 0.143 0.000 1.143 123 L CA -1.952 52.953 54.840 0.109 0.000 0.809 123 L CB 0.569 42.709 42.059 0.135 0.000 1.124 123 L HN 0.563 nan 8.230 nan 0.000 0.456 124 P HA 0.269 nan 4.420 nan 0.000 0.279 124 P C -2.711 174.666 177.300 0.129 0.000 1.252 124 P CA -1.691 61.530 63.100 0.202 0.000 0.811 124 P CB 0.396 32.325 31.700 0.382 0.000 1.035 125 P HA 0.087 nan 4.420 nan 0.000 0.275 125 P C 0.725 178.045 177.300 0.034 0.000 1.228 125 P CA -0.162 62.967 63.100 0.049 0.000 0.786 125 P CB 0.555 32.261 31.700 0.010 0.000 0.927 126 A N 3.049 125.895 122.820 0.043 0.000 1.997 126 A HA -0.227 4.093 4.320 0.000 0.000 0.221 126 A C 2.101 179.683 177.584 -0.003 0.000 1.172 126 A CA 2.481 54.534 52.037 0.027 0.000 0.645 126 A CB -1.610 17.402 19.000 0.020 0.000 0.813 126 A HN 0.679 nan 8.150 nan 0.000 0.454 127 S N -0.701 114.984 115.700 -0.025 0.000 2.522 127 S HA 0.032 4.502 4.470 0.000 0.000 0.227 127 S C 0.660 175.201 174.600 -0.098 0.000 0.986 127 S CA 0.582 58.753 58.200 -0.048 0.000 0.929 127 S CB -0.199 62.974 63.200 -0.045 0.000 0.769 127 S HN 0.524 nan 8.310 nan 0.000 0.529 128 E N 2.868 122.972 120.200 -0.160 0.000 2.299 128 E HA 0.205 4.555 4.350 0.000 0.000 0.272 128 E C 1.018 177.401 176.600 -0.362 0.000 1.043 128 E CA 0.342 56.521 56.400 -0.369 0.000 0.895 128 E CB 0.955 30.285 29.700 -0.617 0.000 1.011 128 E HN 0.370 nan 8.360 nan 0.000 0.432 129 T N 1.935 116.318 114.554 -0.286 0.000 3.044 129 T HA 0.078 4.428 4.350 0.000 0.000 0.250 129 T C 0.240 174.962 174.700 0.037 0.000 1.081 129 T CA -0.186 61.867 62.100 -0.078 0.000 1.040 129 T CB -0.455 68.400 68.868 -0.022 0.000 0.962 129 T HN 0.475 nan 8.240 nan 0.000 0.506 130 F N 1.877 121.836 119.950 0.015 0.000 2.797 130 F HA -0.100 4.427 4.527 0.000 0.000 0.273 130 F C -1.985 173.816 175.800 0.001 0.000 1.020 130 F CA -0.496 57.508 58.000 0.006 0.000 0.961 130 F CB -2.005 36.994 39.000 -0.001 0.000 1.020 130 F HN 0.260 nan 8.300 nan 0.000 0.840 131 P HA 0.212 nan 4.420 nan 0.000 0.274 131 P C -2.375 174.964 177.300 0.065 0.000 1.256 131 P CA -1.359 61.783 63.100 0.071 0.000 0.795 131 P CB 0.463 32.182 31.700 0.032 0.000 1.038 132 P HA 0.026 nan 4.420 nan 0.000 0.263 132 P C 1.043 178.356 177.300 0.022 0.000 1.175 132 P CA 1.668 64.784 63.100 0.028 0.000 0.761 132 P CB -0.316 31.397 31.700 0.023 0.000 0.794 133 G N 1.531 110.337 108.800 0.011 0.000 2.232 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 133 G C 0.186 175.097 174.900 0.018 0.000 0.996 133 G CA 0.001 45.106 45.100 0.008 0.000 0.626 133 G HN 0.576 nan 8.290 nan 0.000 0.509 134 M N 2.885 122.509 119.600 0.040 0.000 2.252 134 M HA 0.513 4.994 4.480 0.000 0.000 0.348 134 M C -2.263 174.067 176.300 0.051 0.000 1.334 134 M CA -1.808 53.537 55.300 0.074 0.000 1.071 134 M CB 0.375 33.062 32.600 0.145 0.000 1.763 134 M HN -0.006 nan 8.290 nan 0.000 0.452 135 P HA 0.249 nan 4.420 nan 0.000 0.280 135 P C -1.313 176.102 177.300 0.192 0.000 1.300 135 P CA -0.261 62.888 63.100 0.081 0.000 0.785 135 P CB 0.300 32.145 31.700 0.242 0.000 0.874 136 c N 3.810 122.375 118.600 -0.058 0.000 2.712 136 c HA 0.580 5.150 4.570 0.000 0.000 0.308 136 c C -0.771 173.225 174.090 -0.156 0.000 1.201 136 c CA -0.697 55.690 56.329 0.096 0.000 1.554 136 c CB 1.915 44.382 42.510 -0.071 0.000 2.117 136 c HN 0.555 nan 8.230 nan 0.000 0.480 137 W N 0.912 122.214 121.300 0.004 0.000 2.819 137 W HA 0.674 5.335 4.660 0.000 0.000 0.337 137 W C -0.892 175.431 176.519 -0.327 0.000 1.077 137 W CA -0.498 56.749 57.345 -0.164 0.000 1.226 137 W CB 1.937 31.238 29.460 -0.265 0.000 1.419 137 W HN 0.461 nan 8.180 nan 0.000 0.502 138 V N 3.091 122.919 119.914 -0.143 0.000 2.628 138 V HA 0.723 4.843 4.120 0.000 0.000 0.306 138 V C -0.285 175.657 176.094 -0.254 0.000 1.045 138 V CA -0.181 62.020 62.300 -0.165 0.000 0.905 138 V CB 2.068 33.879 31.823 -0.021 0.000 0.997 138 V HN 0.590 nan 8.190 nan 0.000 0.436 139 T N 2.434 116.792 114.554 -0.326 0.000 2.906 139 T HA 0.993 5.343 4.350 0.000 0.000 0.295 139 T C -0.177 174.334 174.700 -0.314 0.000 1.075 139 T CA -0.209 61.630 62.100 -0.436 0.000 1.005 139 T CB 1.740 70.130 68.868 -0.796 0.000 1.136 139 T HN 1.757 nan 8.240 nan 0.000 0.498 140 G N -0.359 108.201 108.800 -0.399 0.000 2.313 140 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 140 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 140 G C -1.393 173.299 174.900 -0.347 0.000 1.356 140 G CA -0.848 44.061 45.100 -0.318 0.000 0.833 140 G HN 0.682 nan 8.290 nan 0.000 0.552 141 W N 1.190 122.418 121.300 -0.121 0.000 2.926 141 W HA 0.419 5.080 4.660 0.000 0.000 0.419 141 W C 0.968 177.448 176.519 -0.065 0.000 0.993 141 W CA -0.133 57.103 57.345 -0.181 0.000 2.025 141 W CB 0.960 30.112 29.460 -0.513 0.000 1.152 141 W HN 0.821 nan 8.180 nan 0.000 0.659 142 G N 0.728 109.654 108.800 0.210 0.000 2.535 142 G HA2 0.095 4.055 3.960 0.000 0.000 0.282 142 G HA3 0.095 4.055 3.960 0.000 0.000 0.282 142 G C -0.309 174.692 174.900 0.169 0.000 1.350 142 G CA -0.377 44.851 45.100 0.214 0.000 1.039 142 G HN -0.183 nan 8.290 nan 0.000 0.509 143 D N -0.567 119.925 120.400 0.152 0.000 2.472 143 D HA 0.088 4.728 4.640 0.000 0.000 0.237 143 D C 1.570 177.928 176.300 0.097 0.000 1.141 143 D CA 0.094 54.170 54.000 0.127 0.000 0.875 143 D CB 1.581 42.446 40.800 0.108 0.000 1.192 143 D HN 0.218 nan 8.370 nan 0.000 0.450 144 V N -1.496 118.473 119.914 0.091 0.000 3.649 144 V HA 0.195 4.315 4.120 0.000 0.000 0.275 144 V C 0.387 176.513 176.094 0.053 0.000 1.281 144 V CA 0.345 62.686 62.300 0.068 0.000 1.143 144 V CB 0.016 31.880 31.823 0.070 0.000 0.892 144 V HN 0.392 nan 8.190 nan 0.000 0.441 145 D N -0.762 119.672 120.400 0.056 0.000 2.764 145 D HA 0.192 4.832 4.640 0.000 0.000 0.293 145 D C -1.222 175.108 176.300 0.050 0.000 1.287 145 D CA -0.649 53.378 54.000 0.045 0.000 0.768 145 D CB 1.144 41.968 40.800 0.040 0.000 1.288 145 D HN 0.062 nan 8.370 nan 0.000 0.426 146 N N 2.061 120.786 118.700 0.041 0.000 2.411 146 N HA 0.143 4.883 4.740 0.000 0.000 0.261 146 N C 0.137 175.676 175.510 0.048 0.000 1.248 146 N CA 0.781 53.856 53.050 0.043 0.000 0.885 146 N CB 0.251 38.758 38.487 0.033 0.000 1.062 146 N HN 0.544 nan 8.380 nan 0.000 0.471 150 P HA 0.044 nan 4.420 nan 0.000 0.270 150 P C 0.199 177.613 177.300 0.190 0.000 1.223 150 P CA -0.610 62.593 63.100 0.172 0.000 0.785 150 P CB 0.855 32.674 31.700 0.198 0.000 0.923 151 L N 3.846 125.215 121.223 0.244 0.000 2.341 151 L HA 0.128 4.468 4.340 0.000 0.000 0.185 151 L C -0.946 176.090 176.870 0.277 0.000 1.091 151 L CA -0.322 54.673 54.840 0.259 0.000 0.899 151 L CB -1.809 40.455 42.059 0.342 0.000 1.357 151 L HN 0.359 nan 8.230 nan 0.000 0.535 152 P HA -0.241 nan 4.420 nan 0.000 0.264 152 P C -0.446 177.034 177.300 0.300 0.000 1.293 152 P CA 0.559 63.644 63.100 -0.026 0.000 0.763 152 P CB -1.058 30.553 31.700 -0.148 0.000 1.152 153 F N -3.180 116.993 119.950 0.371 0.000 2.905 153 F HA -0.133 4.394 4.527 0.000 0.000 0.291 153 F C -1.636 174.431 175.800 0.444 0.000 1.002 153 F CA -0.734 57.469 58.000 0.338 0.000 0.978 153 F CB -2.796 36.308 39.000 0.173 0.000 1.036 153 F HN 0.209 nan 8.300 nan 0.000 0.820 154 P HA 0.253 nan 4.420 nan 0.000 0.275 154 P C 0.043 177.397 177.300 0.089 0.000 1.228 154 P CA -0.418 62.790 63.100 0.179 0.000 0.786 154 P CB 1.666 33.428 31.700 0.103 0.000 0.927 155 L N 3.507 124.650 121.223 -0.132 0.000 2.455 155 L HA 0.129 4.470 4.340 0.000 0.000 0.272 155 L C 0.269 176.906 176.870 -0.389 0.000 1.174 155 L CA 0.850 55.233 54.840 -0.762 0.000 0.869 155 L CB -0.397 41.195 42.059 -0.777 0.000 1.130 155 L HN 0.302 nan 8.230 nan 0.000 0.474 156 K N 4.542 124.711 120.400 -0.386 0.000 2.238 156 K HA 0.533 4.854 4.320 0.000 0.000 0.239 156 K C -1.075 175.410 176.600 -0.191 0.000 0.987 156 K CA -0.818 55.362 56.287 -0.177 0.000 0.857 156 K CB 1.842 34.288 32.500 -0.090 0.000 1.154 156 K HN 0.762 nan 8.250 nan 0.000 0.439 157 Q N -0.568 119.198 119.800 -0.057 0.000 2.421 157 Q HA 0.718 5.058 4.340 0.000 0.000 0.280 157 Q C -1.629 174.433 176.000 0.104 0.000 1.085 157 Q CA -1.042 54.747 55.803 -0.024 0.000 0.807 157 Q CB 2.393 31.219 28.738 0.147 0.000 1.405 157 Q HN 0.311 nan 8.270 nan 0.000 0.419 158 V N 0.854 120.836 119.914 0.113 0.000 2.891 158 V HA 0.416 4.537 4.120 0.000 0.000 0.304 158 V C -1.559 174.414 176.094 -0.202 0.000 1.171 158 V CA -0.712 61.613 62.300 0.042 0.000 0.943 158 V CB 2.250 34.061 31.823 -0.020 0.000 1.037 158 V HN 0.857 nan 8.190 nan 0.000 0.427 159 K N 4.837 124.964 120.400 -0.455 0.000 2.297 159 K HA 0.644 4.964 4.320 0.000 0.000 0.286 159 K C -0.760 175.548 176.600 -0.486 0.000 1.053 159 K CA -0.309 55.380 56.287 -0.996 0.000 0.940 159 K CB 1.223 33.103 32.500 -1.033 0.000 1.019 159 K HN 0.783 nan 8.250 nan 0.000 0.475 160 V N 2.453 122.109 119.914 -0.430 0.000 2.540 160 V HA 0.570 4.690 4.120 0.000 0.000 0.302 160 V C -2.509 173.455 176.094 -0.217 0.000 1.035 160 V CA -2.536 59.616 62.300 -0.246 0.000 0.873 160 V CB 1.204 32.924 31.823 -0.172 0.000 0.992 160 V HN 0.752 nan 8.190 nan 0.000 0.428 161 P HA 0.352 nan 4.420 nan 0.000 0.276 161 P C -0.350 176.900 177.300 -0.085 0.000 1.235 161 P CA -0.179 62.855 63.100 -0.109 0.000 0.772 161 P CB 1.122 32.776 31.700 -0.076 0.000 0.871 162 I N 3.876 124.404 120.570 -0.070 0.000 2.575 162 I HA 0.238 4.408 4.170 0.000 0.000 0.285 162 I C 0.863 176.972 176.117 -0.014 0.000 1.085 162 I CA -0.043 61.230 61.300 -0.046 0.000 1.403 162 I CB 0.384 38.377 38.000 -0.013 0.000 1.409 162 I HN 0.437 nan 8.210 nan 0.000 0.557 163 M N 5.221 124.822 119.600 0.001 0.000 2.259 163 M HA 0.256 4.736 4.480 0.000 0.000 0.304 163 M C -0.039 176.282 176.300 0.035 0.000 1.019 163 M CA -0.609 54.702 55.300 0.019 0.000 0.922 163 M CB 1.656 34.270 32.600 0.023 0.000 1.600 163 M HN 0.513 nan 8.290 nan 0.000 0.433 164 E N 2.827 123.057 120.200 0.050 0.000 2.442 164 E HA -0.070 4.280 4.350 0.000 0.000 0.262 164 E C 0.023 176.671 176.600 0.079 0.000 1.004 164 E CA 0.475 56.921 56.400 0.076 0.000 0.928 164 E CB 0.719 30.472 29.700 0.088 0.000 0.937 164 E HN 0.847 nan 8.360 nan 0.000 0.446 165 N N 2.657 121.402 118.700 0.074 0.000 2.060 165 N HA -0.209 4.531 4.740 0.000 0.000 0.195 165 N C 1.350 176.804 175.510 -0.095 0.000 1.028 165 N CA 1.835 54.868 53.050 -0.027 0.000 0.861 165 N CB -0.387 38.043 38.487 -0.096 0.000 1.029 165 N HN 0.517 nan 8.380 nan 0.000 0.428 166 H N -0.283 118.806 119.070 0.031 0.000 2.389 166 H HA 0.079 4.635 4.556 0.000 0.000 0.299 166 H C 1.758 177.110 175.328 0.039 0.000 1.081 166 H CA 0.745 56.813 56.048 0.033 0.000 1.345 166 H CB -0.068 29.711 29.762 0.028 0.000 1.393 166 H HN 0.153 nan 8.280 nan 0.000 0.520 167 I N -0.104 120.554 120.570 0.146 0.000 2.226 167 I HA -0.305 3.865 4.170 0.000 0.000 0.245 167 I C 2.687 178.852 176.117 0.080 0.000 1.100 167 I CA 0.924 62.281 61.300 0.094 0.000 1.374 167 I CB -1.146 36.898 38.000 0.072 0.000 1.057 167 I HN 0.429 nan 8.210 nan 0.000 0.413 168 c N 1.119 119.763 118.600 0.073 0.000 2.429 168 c HA -0.213 4.357 4.570 0.000 0.000 0.277 168 c C 2.670 176.843 174.090 0.137 0.000 1.262 168 c CA 1.518 57.904 56.329 0.094 0.000 1.733 168 c CB -0.993 41.546 42.510 0.048 0.000 2.010 168 c HN 0.546 nan 8.230 nan 0.000 0.483 169 D N 0.306 120.743 120.400 0.062 0.000 2.117 169 D HA -0.070 4.570 4.640 0.000 0.000 0.197 169 D C 2.234 178.604 176.300 0.117 0.000 0.987 169 D CA 1.831 55.870 54.000 0.066 0.000 0.829 169 D CB -0.178 40.609 40.800 -0.021 0.000 0.961 169 D HN 0.552 nan 8.370 nan 0.000 0.460 170 A N 0.440 123.317 122.820 0.096 0.000 1.902 170 A HA -0.163 4.158 4.320 0.000 0.000 0.217 170 A C 2.130 179.761 177.584 0.078 0.000 1.181 170 A CA 1.224 53.311 52.037 0.083 0.000 0.623 170 A CB -0.396 18.646 19.000 0.070 0.000 0.818 170 A HN 0.058 nan 8.150 nan 0.000 0.443 171 K N -0.999 119.450 120.400 0.081 0.000 2.032 171 K HA -0.161 4.159 4.320 0.000 0.000 0.209 171 K C 1.771 178.364 176.600 -0.012 0.000 1.048 171 K CA 1.567 57.869 56.287 0.025 0.000 0.927 171 K CB -0.629 31.878 32.500 0.012 0.000 0.712 171 K HN 0.631 nan 8.250 nan 0.000 0.441 172 Y N 1.196 121.504 120.300 0.014 0.000 2.159 172 Y HA -0.157 4.393 4.550 0.000 0.000 0.263 172 Y C 0.936 176.857 175.900 0.036 0.000 1.082 172 Y CA 0.788 58.908 58.100 0.034 0.000 1.072 172 Y CB -0.473 38.025 38.460 0.064 0.000 1.003 172 Y HN -0.275 nan 8.280 nan 0.000 0.474 173 V N 1.591 121.519 119.914 0.023 0.000 3.825 173 V HA -0.324 3.796 4.120 0.000 0.000 0.521 173 V C -0.237 175.868 176.094 0.018 0.000 0.682 173 V CA 0.164 62.474 62.300 0.016 0.000 2.054 173 V CB -0.785 31.045 31.823 0.012 0.000 2.452 173 V HN 0.329 nan 8.190 nan 0.000 0.514 174 R N 4.762 125.267 120.500 0.009 0.000 2.347 174 R HA 0.445 4.785 4.340 0.000 0.000 0.304 174 R C 1.027 177.322 176.300 -0.008 0.000 1.072 174 R CA -0.186 55.913 56.100 -0.001 0.000 0.980 174 R CB 0.631 30.922 30.300 -0.014 0.000 0.986 174 R HN 0.698 nan 8.270 nan 0.000 0.448 175 I N 2.227 122.799 120.570 0.003 0.000 2.729 175 I HA 0.036 4.206 4.170 0.000 0.000 0.256 175 I C 0.441 176.558 176.117 -0.001 0.000 1.115 175 I CA 0.323 61.629 61.300 0.009 0.000 1.446 175 I CB 0.308 38.350 38.000 0.069 0.000 1.176 175 I HN 0.414 nan 8.210 nan 0.000 0.446 176 I N 2.485 123.035 120.570 -0.033 0.000 2.315 176 I HA 0.273 4.443 4.170 0.000 0.000 0.291 176 I C 0.348 176.415 176.117 -0.084 0.000 1.006 176 I CA 0.048 61.312 61.300 -0.059 0.000 1.265 176 I CB 0.715 38.645 38.000 -0.117 0.000 1.387 176 I HN 0.138 nan 8.210 nan 0.000 0.475 177 R N 3.715 124.172 120.500 -0.071 0.000 2.700 177 R HA 0.288 4.628 4.340 0.000 0.000 0.253 177 R C 0.468 176.693 176.300 -0.124 0.000 1.091 177 R CA -0.825 55.215 56.100 -0.099 0.000 1.104 177 R CB 0.947 31.185 30.300 -0.103 0.000 1.202 177 R HN 0.407 nan 8.270 nan 0.000 0.532 178 D N 0.847 121.174 120.400 -0.121 0.000 2.263 178 D HA -0.142 4.498 4.640 0.000 0.000 0.208 178 D C 0.827 176.998 176.300 -0.215 0.000 0.971 178 D CA 1.259 55.212 54.000 -0.079 0.000 0.867 178 D CB -0.074 40.764 40.800 0.063 0.000 0.929 178 D HN 0.536 nan 8.370 nan 0.000 0.492 179 D N -0.564 119.502 120.400 -0.558 0.000 2.325 179 D HA -0.040 4.600 4.640 0.000 0.000 0.225 179 D C 0.420 176.597 176.300 -0.204 0.000 1.096 179 D CA -0.007 53.518 54.000 -0.792 0.000 0.844 179 D CB -0.032 39.966 40.800 -1.337 0.000 0.925 179 D HN 0.154 nan 8.370 nan 0.000 0.513 180 M N 0.328 119.864 119.600 -0.107 0.000 2.662 180 M HA 0.515 4.995 4.480 0.000 0.000 0.310 180 M C -1.007 175.297 176.300 0.006 0.000 1.204 180 M CA -1.069 54.223 55.300 -0.014 0.000 0.891 180 M CB 3.335 35.928 32.600 -0.012 0.000 1.732 180 M HN -0.091 nan 8.290 nan 0.000 0.467 181 L N 0.514 121.759 121.223 0.035 0.000 2.422 181 L HA 0.693 5.033 4.340 0.000 0.000 0.264 181 L C -1.813 175.088 176.870 0.052 0.000 0.984 181 L CA -0.419 54.445 54.840 0.040 0.000 0.819 181 L CB 1.869 43.949 42.059 0.035 0.000 1.330 181 L HN 0.836 nan 8.230 nan 0.000 0.410 182 c N 3.892 122.502 118.600 0.018 0.000 2.382 182 c HA 0.998 5.568 4.570 0.000 0.000 0.327 182 c C 0.177 174.275 174.090 0.012 0.000 1.250 182 c CA -0.381 55.964 56.329 0.027 0.000 1.707 182 c CB 0.568 43.077 42.510 -0.001 0.000 2.272 182 c HN 0.919 nan 8.230 nan 0.000 0.506 183 A N 2.184 125.038 122.820 0.058 0.000 2.589 183 A HA 0.968 5.288 4.320 0.000 0.000 0.296 183 A C -0.419 177.193 177.584 0.047 0.000 1.062 183 A CA 0.377 52.402 52.037 -0.020 0.000 0.686 183 A CB 1.107 19.972 19.000 -0.225 0.000 1.282 183 A HN 2.525 nan 8.150 nan 0.000 0.404 184 G N 0.942 109.733 108.800 -0.015 0.000 2.515 184 G HA2 0.472 4.432 3.960 0.000 0.000 0.686 184 G HA3 0.472 4.432 3.960 0.000 0.000 0.686 184 G C -1.043 173.846 174.900 -0.019 0.000 1.274 184 G CA 0.066 45.159 45.100 -0.011 0.000 0.874 184 G HN 2.353 nan 8.290 nan 0.000 0.631 185 N N -2.579 116.106 118.700 -0.026 0.000 3.387 185 N HA 0.676 5.416 4.740 0.000 0.000 0.322 185 N C 1.136 176.631 175.510 -0.025 0.000 1.588 185 N CA 0.304 53.338 53.050 -0.027 0.000 0.778 185 N CB 0.447 38.916 38.487 -0.030 0.000 1.883 185 N HN 1.228 nan 8.380 nan 0.000 0.628 186 S N -1.950 113.734 115.700 -0.026 0.000 2.660 186 S HA 0.028 4.498 4.470 0.000 0.000 0.223 186 S C 0.600 175.190 174.600 -0.016 0.000 0.963 186 S CA 0.436 58.622 58.200 -0.022 0.000 0.932 186 S CB -0.581 62.605 63.200 -0.024 0.000 0.775 186 S HN 0.593 nan 8.310 nan 0.000 0.531 187 Q N 0.081 119.872 119.800 -0.017 0.000 2.422 187 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 187 Q C 0.094 176.086 176.000 -0.013 0.000 0.864 187 Q CA 0.137 55.932 55.803 -0.012 0.000 0.968 187 Q CB 0.722 29.452 28.738 -0.013 0.000 1.130 187 Q HN 0.379 nan 8.270 nan 0.000 0.556 188 R N 0.732 121.219 120.500 -0.022 0.000 2.532 188 R HA 0.480 4.820 4.340 0.000 0.000 0.297 188 R C -1.513 174.773 176.300 -0.023 0.000 0.984 188 R CA -0.389 55.694 56.100 -0.028 0.000 0.884 188 R CB 1.735 32.002 30.300 -0.054 0.000 1.182 188 R HN -0.069 nan 8.270 nan 0.000 0.442 189 D N 0.227 120.621 120.400 -0.010 0.000 2.764 189 D HA 0.157 4.797 4.640 0.000 0.000 0.293 189 D C -0.974 175.338 176.300 0.019 0.000 1.287 189 D CA -0.255 53.752 54.000 0.011 0.000 0.768 189 D CB 1.680 42.483 40.800 0.005 0.000 1.288 189 D HN 0.413 nan 8.370 nan 0.000 0.426 190 S N -0.585 115.136 115.700 0.035 0.000 2.730 190 S HA 0.838 5.308 4.470 0.000 0.000 0.284 190 S C -0.020 174.585 174.600 0.007 0.000 1.153 190 S CA -0.493 57.721 58.200 0.023 0.000 0.995 190 S CB 1.695 64.912 63.200 0.029 0.000 1.058 190 S HN 0.724 nan 8.310 nan 0.000 0.552 191 c N -0.676 117.939 118.600 0.025 0.000 3.292 191 c HA 0.555 5.125 4.570 0.000 0.000 0.369 191 c C -1.316 172.817 174.090 0.071 0.000 1.664 191 c CA -0.457 55.897 56.329 0.041 0.000 1.204 191 c CB 0.787 43.329 42.510 0.054 0.000 1.978 191 c HN 1.002 nan 8.230 nan 0.000 0.435 192 Q N 0.506 120.358 119.800 0.087 0.000 2.349 192 Q HA 0.420 4.760 4.340 0.000 0.000 0.287 192 Q C 1.042 177.132 176.000 0.151 0.000 1.044 192 Q CA 2.148 58.021 55.803 0.116 0.000 0.918 192 Q CB 0.158 28.960 28.738 0.108 0.000 1.242 192 Q HN 1.589 nan 8.270 nan 0.000 0.405 193 G N 2.042 110.950 108.800 0.181 0.000 2.241 193 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 193 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 193 G C 0.483 175.553 174.900 0.284 0.000 0.998 193 G CA 0.261 45.512 45.100 0.252 0.000 0.621 193 G HN 0.636 nan 8.290 nan 0.000 0.519 194 D N 0.741 121.248 120.400 0.179 0.000 2.367 194 D HA 0.225 4.865 4.640 0.000 0.000 0.207 194 D C 1.306 177.659 176.300 0.089 0.000 1.034 194 D CA 0.571 54.652 54.000 0.135 0.000 0.861 194 D CB 0.211 41.054 40.800 0.072 0.000 0.943 194 D HN 0.327 nan 8.370 nan 0.000 0.515 195 S N -0.406 115.349 115.700 0.093 0.000 2.573 195 S HA 0.263 4.733 4.470 0.000 0.000 0.297 195 S C 1.548 176.131 174.600 -0.028 0.000 1.280 195 S CA 1.005 59.244 58.200 0.065 0.000 1.061 195 S CB 0.779 64.083 63.200 0.173 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.258 111.027 108.800 -0.052 0.000 2.253 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 196 G C 0.434 175.334 174.900 -0.001 0.000 0.998 196 G CA 0.035 45.094 45.100 -0.070 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.524 197 G N 0.780 109.599 108.800 0.031 0.000 2.616 197 G HA2 0.631 4.591 3.960 0.000 0.000 0.268 197 G HA3 0.631 4.591 3.960 0.000 0.000 0.268 197 G C -2.039 172.898 174.900 0.063 0.000 1.213 197 G CA -0.312 44.821 45.100 0.054 0.000 0.926 197 G HN 0.366 nan 8.290 nan 0.000 0.523 198 P HA 0.309 nan 4.420 nan 0.000 0.286 198 P C -1.098 176.181 177.300 -0.034 0.000 1.261 198 P CA -0.567 62.542 63.100 0.015 0.000 0.821 198 P CB 2.020 33.728 31.700 0.013 0.000 1.013 199 L N 5.009 126.179 121.223 -0.088 0.000 2.316 199 L HA 0.435 4.775 4.340 0.000 0.000 0.280 199 L C -0.715 176.023 176.870 -0.220 0.000 1.006 199 L CA -0.778 53.920 54.840 -0.237 0.000 0.836 199 L CB 1.080 42.795 42.059 -0.574 0.000 1.221 199 L HN 0.223 nan 8.230 nan 0.000 0.418 200 V N 1.910 121.760 119.914 -0.107 0.000 2.628 200 V HA 0.770 4.890 4.120 0.000 0.000 0.306 200 V C -0.344 175.942 176.094 0.321 0.000 1.045 200 V CA -0.618 61.705 62.300 0.037 0.000 0.905 200 V CB 1.215 33.080 31.823 0.070 0.000 0.997 200 V HN 0.841 nan 8.190 nan 0.000 0.436 201 c N 3.394 122.205 118.600 0.352 0.000 2.561 201 c HA 0.724 5.295 4.570 0.000 0.000 0.319 201 c C -0.036 174.310 174.090 0.426 0.000 1.198 201 c CA -0.665 55.933 56.329 0.449 0.000 1.665 201 c CB 1.403 44.077 42.510 0.273 0.000 2.258 201 c HN 1.009 nan 8.230 nan 0.000 0.493 202 K N 1.742 122.214 120.400 0.119 0.000 2.284 202 K HA 0.548 4.868 4.320 0.000 0.000 0.287 202 K C -1.067 175.485 176.600 -0.080 0.000 1.081 202 K CA 0.049 56.114 56.287 -0.370 0.000 0.910 202 K CB 0.157 32.245 32.500 -0.686 0.000 1.088 202 K HN 0.523 nan 8.250 nan 0.000 0.478 203 V N 6.316 126.203 119.914 -0.044 0.000 2.350 203 V HA 0.268 4.388 4.120 0.000 0.000 0.285 203 V C 0.211 176.278 176.094 -0.045 0.000 1.014 203 V CA -1.014 61.286 62.300 -0.001 0.000 0.831 203 V CB 1.083 32.937 31.823 0.052 0.000 1.000 203 V HN 1.068 nan 8.190 nan 0.000 0.433 204 N N 4.123 122.793 118.700 -0.049 0.000 2.699 204 N HA -0.244 4.496 4.740 0.000 0.000 0.256 204 N C 1.130 176.600 175.510 -0.065 0.000 0.993 204 N CA 1.088 54.109 53.050 -0.049 0.000 0.759 204 N CB -0.593 37.873 38.487 -0.035 0.000 0.906 204 N HN 1.530 nan 8.380 nan 0.000 0.541 205 G N -1.102 107.633 108.800 -0.108 0.000 2.184 205 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 205 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 205 G C 0.123 174.929 174.900 -0.158 0.000 0.975 205 G CA 0.933 45.952 45.100 -0.135 0.000 0.642 205 G HN 0.611 nan 8.290 nan 0.000 0.536 206 T N 0.065 114.538 114.554 -0.136 0.000 2.824 206 T HA 0.484 4.835 4.350 0.000 0.000 0.282 206 T C -0.339 174.332 174.700 -0.047 0.000 0.993 206 T CA -0.445 61.617 62.100 -0.063 0.000 0.967 206 T CB 1.087 69.968 68.868 0.022 0.000 0.960 206 T HN 0.308 nan 8.240 nan 0.000 0.441 207 W N 3.534 124.913 121.300 0.132 0.000 2.304 207 W HA 0.546 5.206 4.660 0.000 0.000 0.313 207 W C -0.242 176.291 176.519 0.022 0.000 1.323 207 W CA -0.708 56.712 57.345 0.126 0.000 1.223 207 W CB 0.407 29.985 29.460 0.196 0.000 1.237 207 W HN 0.285 nan 8.180 nan 0.000 0.535 208 L N 2.753 124.163 121.223 0.312 0.000 2.381 208 L HA 0.327 4.668 4.340 0.000 0.000 0.268 208 L C -0.086 176.829 176.870 0.076 0.000 0.997 208 L CA -1.290 53.667 54.840 0.197 0.000 0.818 208 L CB 1.972 44.237 42.059 0.345 0.000 1.310 208 L HN 0.334 nan 8.230 nan 0.000 0.416 209 Q N 1.416 121.187 119.800 -0.048 0.000 2.323 209 Q HA 0.309 4.649 4.340 0.000 0.000 0.257 209 Q C 0.434 176.329 176.000 -0.176 0.000 1.022 209 Q CA 0.027 55.741 55.803 -0.149 0.000 0.919 209 Q CB 1.600 30.241 28.738 -0.163 0.000 1.220 209 Q HN 0.839 nan 8.270 nan 0.000 0.427 210 A N 3.540 126.080 122.820 -0.468 0.000 1.984 210 A HA 0.345 4.665 4.320 0.000 0.000 0.214 210 A C 0.761 178.142 177.584 -0.338 0.000 1.173 210 A CA 1.040 52.576 52.037 -0.835 0.000 0.673 210 A CB 0.260 18.268 19.000 -1.653 0.000 0.830 210 A HN 0.761 nan 8.150 nan 0.000 0.453 211 G N -2.287 106.376 108.800 -0.228 0.000 2.682 211 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 211 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 211 G C -1.748 173.208 174.900 0.093 0.000 1.425 211 G CA -0.250 44.836 45.100 -0.024 0.000 0.807 211 G HN 0.334 nan 8.290 nan 0.000 0.482 212 V N 0.545 120.574 119.914 0.192 0.000 2.487 212 V HA 0.386 4.506 4.120 0.000 0.000 0.298 212 V C 0.359 176.543 176.094 0.149 0.000 1.028 212 V CA -0.748 61.640 62.300 0.147 0.000 0.860 212 V CB 1.544 33.408 31.823 0.069 0.000 0.991 212 V HN 0.639 nan 8.190 nan 0.000 0.427 213 V N 4.039 124.005 119.914 0.087 0.000 2.557 213 V HA 0.061 4.181 4.120 0.000 0.000 0.301 213 V C 1.130 177.155 176.094 -0.115 0.000 1.026 213 V CA 1.377 63.553 62.300 -0.205 0.000 1.137 213 V CB 0.811 32.581 31.823 -0.088 0.000 0.917 213 V HN 1.094 nan 8.190 nan 0.000 0.484 214 S N 4.808 120.387 115.700 -0.203 0.000 3.249 214 S HA 0.347 4.817 4.470 0.000 0.000 0.237 214 S C -0.076 174.644 174.600 0.200 0.000 1.007 214 S CA 0.134 58.398 58.200 0.107 0.000 0.811 214 S CB 0.539 63.838 63.200 0.164 0.000 0.832 214 S HN 0.900 nan 8.310 nan 0.000 0.573 215 W N -0.166 121.027 121.300 -0.178 0.000 2.895 215 W HA 0.604 5.264 4.660 0.000 0.000 0.377 215 W C -0.611 175.833 176.519 -0.126 0.000 1.191 215 W CA -0.425 56.828 57.345 -0.152 0.000 1.179 215 W CB 0.268 29.632 29.460 -0.160 0.000 1.469 215 W HN 0.609 nan 8.180 nan 0.000 0.577 216 G N 0.168 109.060 108.800 0.153 0.000 2.368 216 G HA2 0.352 4.313 3.960 0.000 0.000 0.293 216 G HA3 0.352 4.313 3.960 0.000 0.000 0.293 216 G C -2.112 172.965 174.900 0.296 0.000 1.467 216 G CA -0.785 44.307 45.100 -0.014 0.000 0.804 216 G HN 0.785 nan 8.290 nan 0.000 0.535 220 c N 0.433 119.045 118.600 0.020 0.000 3.114 220 c HA 0.794 5.364 4.570 0.000 0.000 0.215 220 c C -0.115 173.978 174.090 0.004 0.000 1.759 220 c CA -0.268 56.069 56.329 0.013 0.000 1.455 220 c CB -1.115 41.409 42.510 0.023 0.000 2.528 220 c HN 0.801 nan 8.230 nan 0.000 0.511 221 Q N 0.889 120.672 119.800 -0.028 0.000 2.844 221 Q HA 0.176 4.516 4.340 0.000 0.000 0.230 221 Q C -3.080 172.883 176.000 -0.063 0.000 1.005 221 Q CA -0.679 55.100 55.803 -0.040 0.000 1.020 221 Q CB 1.455 30.167 28.738 -0.043 0.000 1.920 221 Q HN 0.073 nan 8.270 nan 0.000 0.488 222 P HA 0.040 nan 4.420 nan 0.000 0.262 222 P C -0.737 176.502 177.300 -0.101 0.000 1.182 222 P CA 0.656 63.718 63.100 -0.063 0.000 0.761 222 P CB 0.331 32.002 31.700 -0.047 0.000 0.795 223 N N 1.136 119.774 118.700 -0.104 0.000 2.753 223 N HA -0.184 4.556 4.740 0.000 0.000 0.251 223 N C -0.477 174.861 175.510 -0.287 0.000 1.097 223 N CA 0.913 53.876 53.050 -0.145 0.000 0.786 223 N CB -0.807 37.602 38.487 -0.131 0.000 1.137 223 N HN 0.477 nan 8.380 nan 0.000 0.566 224 R N -0.074 120.261 120.500 -0.275 0.000 2.629 224 R HA 0.299 4.640 4.340 0.000 0.000 0.277 224 R C -2.392 173.841 176.300 -0.112 0.000 1.637 224 R CA -1.233 54.598 56.100 -0.448 0.000 1.663 224 R CB 1.109 31.183 30.300 -0.377 0.000 1.228 224 R HN 0.128 nan 8.270 nan 0.000 0.632 225 P HA 0.027 nan 4.420 nan 0.000 0.270 225 P C 0.521 177.840 177.300 0.032 0.000 1.223 225 P CA -0.071 63.059 63.100 0.049 0.000 0.785 225 P CB 0.810 32.547 31.700 0.061 0.000 0.923 226 G N 1.608 110.405 108.800 -0.005 0.000 2.441 226 G HA2 0.375 4.336 3.960 0.000 0.000 0.243 226 G HA3 0.375 4.336 3.960 0.000 0.000 0.243 226 G C -0.292 174.461 174.900 -0.244 0.000 1.281 226 G CA -0.341 44.678 45.100 -0.134 0.000 0.854 226 G HN 0.348 nan 8.290 nan 0.000 0.560 227 I N 1.530 121.704 120.570 -0.661 0.000 2.404 227 I HA 0.361 4.531 4.170 0.000 0.000 0.293 227 I C -0.888 174.833 176.117 -0.660 0.000 0.992 227 I CA -1.217 59.650 61.300 -0.721 0.000 1.149 227 I CB 1.149 38.228 38.000 -1.535 0.000 1.315 227 I HN 0.343 nan 8.210 nan 0.000 0.446 228 Y N 2.649 122.815 120.300 -0.224 0.000 2.485 228 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 228 Y C 0.845 176.725 175.900 -0.034 0.000 0.998 228 Y CA -0.872 57.167 58.100 -0.102 0.000 1.059 228 Y CB 1.628 40.028 38.460 -0.100 0.000 1.234 228 Y HN 0.419 nan 8.280 nan 0.000 0.461 229 T N 3.255 117.894 114.554 0.141 0.000 2.870 229 T HA 0.125 4.475 4.350 0.000 0.000 0.300 229 T C 0.204 175.010 174.700 0.176 0.000 0.989 229 T CA -0.421 61.765 62.100 0.143 0.000 1.139 229 T CB 0.037 68.962 68.868 0.096 0.000 0.920 229 T HN 0.410 nan 8.240 nan 0.000 0.537 230 R N 3.734 124.340 120.500 0.176 0.000 2.248 230 R HA 0.201 4.541 4.340 0.000 0.000 0.337 230 R C 1.059 177.511 176.300 0.253 0.000 1.085 230 R CA -0.300 55.903 56.100 0.172 0.000 0.934 230 R CB 0.019 30.402 30.300 0.138 0.000 1.034 230 R HN 0.523 nan 8.270 nan 0.000 0.465 231 V N 3.373 123.414 119.914 0.211 0.000 2.324 231 V HA -0.321 3.799 4.120 0.000 0.000 0.250 231 V C 2.421 178.657 176.094 0.236 0.000 1.060 231 V CA 2.518 64.957 62.300 0.233 0.000 1.042 231 V CB -0.719 31.194 31.823 0.149 0.000 0.650 231 V HN 0.981 nan 8.190 nan 0.000 0.450 232 T N -2.170 112.517 114.554 0.221 0.000 2.803 232 T HA -0.335 4.016 4.350 0.000 0.000 0.269 232 T C 1.823 176.579 174.700 0.093 0.000 1.052 232 T CA 1.989 64.186 62.100 0.160 0.000 1.136 232 T CB -0.712 68.252 68.868 0.160 0.000 0.864 232 T HN 0.504 nan 8.240 nan 0.000 0.467 233 Y N 1.316 121.584 120.300 -0.054 0.000 2.333 233 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 233 Y C 1.048 176.677 175.900 -0.451 0.000 1.144 233 Y CA 0.909 58.837 58.100 -0.287 0.000 1.228 233 Y CB -0.155 38.039 38.460 -0.445 0.000 0.985 233 Y HN 0.310 nan 8.280 nan 0.000 0.542 234 Y N -1.209 119.238 120.300 0.246 0.000 2.681 234 Y HA 0.186 4.736 4.550 0.000 0.000 0.267 234 Y C 1.395 177.413 175.900 0.196 0.000 1.166 234 Y CA -0.451 57.808 58.100 0.265 0.000 1.209 234 Y CB -0.261 38.383 38.460 0.308 0.000 1.161 234 Y HN 0.016 nan 8.280 nan 0.000 0.534 235 L N -0.322 120.973 121.223 0.120 0.000 2.042 235 L HA -0.241 4.099 4.340 0.000 0.000 0.210 235 L C 1.659 178.437 176.870 -0.153 0.000 1.076 235 L CA 1.454 56.228 54.840 -0.110 0.000 0.749 235 L CB -0.159 41.846 42.059 -0.090 0.000 0.893 235 L HN 0.208 nan 8.230 nan 0.000 0.432 236 D N -1.038 119.393 120.400 0.051 0.000 2.144 236 D HA -0.240 4.400 4.640 0.000 0.000 0.199 236 D C 1.683 178.089 176.300 0.176 0.000 0.984 236 D CA 1.113 55.183 54.000 0.117 0.000 0.834 236 D CB -0.260 40.605 40.800 0.108 0.000 0.955 236 D HN 0.435 nan 8.370 nan 0.000 0.465 237 W N 1.565 122.937 121.300 0.119 0.000 2.379 237 W HA -0.062 4.598 4.660 -0.000 0.000 0.307 237 W C 2.102 178.739 176.519 0.196 0.000 1.200 237 W CA 1.004 58.454 57.345 0.174 0.000 1.297 237 W CB -0.463 29.186 29.460 0.315 0.000 1.140 237 W HN -0.150 nan 8.180 nan 0.000 0.507 238 I N -0.212 120.416 120.570 0.097 0.000 2.127 238 I HA -0.395 3.775 4.170 0.000 0.000 0.241 238 I C 2.112 178.094 176.117 -0.225 0.000 1.075 238 I CA 2.045 63.237 61.300 -0.180 0.000 1.334 238 I CB -0.991 36.951 38.000 -0.096 0.000 1.040 238 I HN 0.044 nan 8.210 nan 0.000 0.405 239 H N -1.733 117.279 119.070 -0.096 0.000 2.560 239 H HA -0.187 4.370 4.556 0.000 0.000 0.283 239 H C 1.786 176.968 175.328 -0.243 0.000 1.028 239 H CA 0.449 56.407 56.048 -0.149 0.000 1.221 239 H CB -0.108 29.615 29.762 -0.066 0.000 1.363 239 H HN 0.393 nan 8.280 nan 0.000 0.594 240 H N -1.042 117.834 119.070 -0.323 0.000 2.535 240 H HA -0.054 4.502 4.556 0.000 0.000 0.273 240 H C 0.689 175.458 175.328 -0.932 0.000 0.983 240 H CA 1.094 56.787 56.048 -0.591 0.000 1.238 240 H CB 0.379 29.706 29.762 -0.726 0.000 1.412 240 H HN 0.357 nan 8.280 nan 0.000 0.562 241 Y N -2.057 117.963 120.300 -0.467 0.000 2.652 241 Y HA 0.243 4.793 4.550 0.000 0.000 0.275 241 Y C 0.376 175.744 175.900 -0.887 0.000 1.133 241 Y CA -0.162 57.544 58.100 -0.656 0.000 1.246 241 Y CB 0.823 38.731 38.460 -0.919 0.000 1.334 241 Y HN -0.155 nan 8.280 nan 0.000 0.493 242 V N 3.825 123.296 119.914 -0.737 0.000 2.383 242 V HA 0.295 4.415 4.120 0.000 0.000 0.275 242 V C -2.233 173.659 176.094 -0.336 0.000 1.036 242 V CA -2.160 59.661 62.300 -0.797 0.000 0.889 242 V CB 0.718 32.154 31.823 -0.645 0.000 0.985 242 V HN -0.053 nan 8.190 nan 0.000 0.459 243 P HA 0.198 nan 4.420 nan 0.000 0.271 243 P C -0.164 177.131 177.300 -0.008 0.000 1.233 243 P CA -0.244 62.795 63.100 -0.102 0.000 0.789 243 P CB 0.669 32.361 31.700 -0.014 0.000 0.951 244 K N 0.000 120.377 120.400 -0.038 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 244 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543