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 3gir_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLKTLPLYEL HEKAGAKFGA FAGWRMPLTY PLGVLKEHLH TRAHAGLFDI DATA SEQUENCE SHMKLIAVEG PKAVEFLSYA LPVDAALLKI GQSRYSYLLN ERAGILDDLI DATA SEQUENCE LTRLAECRFM LVANAGNAQA DFAELEKRAF GFECQVIALE RVLLALQGPQ DATA SEQUENCE AAAVLADAGL PGNELLFMQG FEPQQDWFIT RSGYTGEDGF EIALPIGCAR DATA SEQUENCE ALAEKLLGDS RVEWVGLAAR DSLRLEAGLC LHGNDITPDT TPIDAALTWA DATA SEQUENCE VPKNVREKAQ FYGAKAFLES LQKGPSRCRV GLKPQTRQPI RAGAVLFDNE DATA SEQUENCE GNRIGVVTSG GFGPSFDGPV AMGYVPVAWK VEGTEVFTEL RGKKIALSVH DATA SEQUENCE SLPFVEQRYF K 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.518 174.600 -0.137 0.000 1.055 11 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 11 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 12 L N 3.354 124.501 121.223 -0.126 0.000 2.456 12 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 12 L C 0.289 177.018 176.870 -0.235 0.000 1.189 12 L CA 0.097 54.850 54.840 -0.145 0.000 0.846 12 L CB 0.370 42.386 42.059 -0.070 0.000 1.111 12 L HN 0.195 nan 8.230 nan 0.000 0.475 13 K N 1.369 121.531 120.400 -0.397 0.000 2.295 13 K HA 0.213 4.533 4.320 -0.001 0.000 0.270 13 K C -0.286 176.129 176.600 -0.307 0.000 1.011 13 K CA -0.170 55.754 56.287 -0.605 0.000 0.953 13 K CB 0.597 32.205 32.500 -1.486 0.000 0.956 13 K HN 0.490 nan 8.250 nan 0.000 0.477 14 T N 2.755 117.183 114.554 -0.210 0.000 2.794 14 T HA 0.287 4.636 4.350 -0.001 0.000 0.280 14 T C 0.093 174.968 174.700 0.292 0.000 0.987 14 T CA -0.742 61.353 62.100 -0.007 0.000 0.993 14 T CB 0.506 69.289 68.868 -0.142 0.000 0.939 14 T HN 0.290 nan 8.240 nan 0.000 0.449 15 L N 5.382 126.868 121.223 0.438 0.000 2.453 15 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 15 L C -1.136 175.936 176.870 0.336 0.000 1.182 15 L CA -1.543 53.572 54.840 0.458 0.000 0.858 15 L CB 0.492 42.792 42.059 0.401 0.000 1.120 15 L HN 0.470 nan 8.230 nan 0.000 0.474 16 P HA -0.190 nan 4.420 nan 0.000 0.217 16 P C 1.069 178.484 177.300 0.191 0.000 1.151 16 P CA 1.395 64.614 63.100 0.199 0.000 0.849 16 P CB 0.156 31.953 31.700 0.161 0.000 0.787 17 L N -2.747 118.602 121.223 0.210 0.000 2.688 17 L HA 0.097 4.437 4.340 -0.001 0.000 0.234 17 L C 1.905 178.852 176.870 0.129 0.000 1.192 17 L CA -0.240 54.680 54.840 0.133 0.000 0.984 17 L CB -0.774 41.342 42.059 0.094 0.000 1.232 17 L HN -0.046 nan 8.230 nan 0.000 0.465 18 Y N 1.618 122.019 120.300 0.168 0.000 2.139 18 Y HA -0.353 4.196 4.550 -0.001 0.000 0.282 18 Y C 2.233 178.208 175.900 0.124 0.000 1.179 18 Y CA 2.095 60.316 58.100 0.201 0.000 1.161 18 Y CB 0.060 38.560 38.460 0.068 0.000 0.970 18 Y HN 0.303 nan 8.280 nan 0.000 0.511 19 E N 0.041 120.277 120.200 0.059 0.000 2.153 19 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 19 E C 2.225 178.757 176.600 -0.113 0.000 0.988 19 E CA 1.335 57.705 56.400 -0.050 0.000 0.811 19 E CB -0.281 29.458 29.700 0.065 0.000 0.746 19 E HN 0.537 nan 8.360 nan 0.000 0.466 20 L N 0.603 121.742 121.223 -0.139 0.000 2.046 20 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 20 L C 2.462 179.170 176.870 -0.270 0.000 1.077 20 L CA 1.033 55.779 54.840 -0.156 0.000 0.747 20 L CB -0.661 41.334 42.059 -0.106 0.000 0.896 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 H N -0.729 118.227 119.070 -0.191 0.000 2.357 21 H HA -0.123 4.433 4.556 -0.001 0.000 0.301 21 H C 2.186 177.424 175.328 -0.151 0.000 1.082 21 H CA 1.028 56.922 56.048 -0.257 0.000 1.342 21 H CB -0.055 29.561 29.762 -0.244 0.000 1.389 21 H HN 0.299 nan 8.280 nan 0.000 0.511 22 E N 1.363 121.513 120.200 -0.083 0.000 2.058 22 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 22 E C 2.558 179.149 176.600 -0.014 0.000 0.997 22 E CA 1.704 58.064 56.400 -0.066 0.000 0.801 22 E CB 0.094 29.619 29.700 -0.292 0.000 0.746 22 E HN 0.526 nan 8.360 nan 0.000 0.450 23 K N 0.517 120.904 120.400 -0.021 0.000 2.152 23 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 23 K C 2.040 178.671 176.600 0.052 0.000 1.048 23 K CA 1.601 57.900 56.287 0.020 0.000 0.933 23 K CB -0.880 31.636 32.500 0.026 0.000 0.721 23 K HN 0.264 nan 8.250 nan 0.000 0.447 24 A N -0.579 122.289 122.820 0.079 0.000 2.235 24 A HA 0.434 4.753 4.320 -0.001 0.000 0.208 24 A C 1.990 179.661 177.584 0.145 0.000 1.172 24 A CA 1.098 53.226 52.037 0.152 0.000 0.786 24 A CB -0.781 18.364 19.000 0.242 0.000 0.804 24 A HN 1.674 nan 8.150 nan 0.000 0.479 25 G N -1.590 107.243 108.800 0.056 0.000 2.160 25 G HA2 0.090 4.050 3.960 -0.001 0.000 0.244 25 G HA3 0.090 4.050 3.960 -0.001 0.000 0.244 25 G C 0.419 175.250 174.900 -0.115 0.000 1.022 25 G CA 0.335 45.439 45.100 0.006 0.000 0.741 25 G HN 1.612 nan 8.290 nan 0.000 0.508 26 A N -0.708 121.927 122.820 -0.309 0.000 2.520 26 A HA 0.562 4.882 4.320 -0.001 0.000 0.235 26 A C 0.570 177.732 177.584 -0.703 0.000 1.065 26 A CA 0.769 52.284 52.037 -0.870 0.000 0.764 26 A CB 0.317 18.415 19.000 -1.503 0.000 1.002 26 A HN 0.492 nan 8.150 nan 0.000 0.502 27 K N 1.174 121.178 120.400 -0.659 0.000 2.213 27 K HA 0.587 4.906 4.320 -0.001 0.000 0.270 27 K C -1.183 175.143 176.600 -0.456 0.000 1.002 27 K CA 0.215 56.280 56.287 -0.371 0.000 0.868 27 K CB 0.977 33.358 32.500 -0.199 0.000 1.093 27 K HN 0.481 nan 8.250 nan 0.000 0.454 28 F N 0.513 120.404 119.950 -0.097 0.000 2.470 28 F HA 0.768 5.295 4.527 -0.001 0.000 0.329 28 F C 1.022 176.810 175.800 -0.020 0.000 1.072 28 F CA -0.382 57.582 58.000 -0.060 0.000 0.989 28 F CB 2.259 41.269 39.000 0.017 0.000 1.193 28 F HN 0.559 nan 8.300 nan 0.000 0.481 29 G N -0.131 108.792 108.800 0.205 0.000 2.660 29 G HA2 0.598 4.558 3.960 -0.001 0.000 0.290 29 G HA3 0.598 4.558 3.960 -0.001 0.000 0.290 29 G C -2.006 173.002 174.900 0.181 0.000 1.432 29 G CA -0.869 44.321 45.100 0.151 0.000 0.807 29 G HN 0.795 nan 8.290 nan 0.000 0.485 30 A N -0.254 122.666 122.820 0.166 0.000 2.409 30 A HA 0.714 5.033 4.320 -0.001 0.000 0.262 30 A C -1.179 176.577 177.584 0.287 0.000 1.113 30 A CA -0.169 51.981 52.037 0.190 0.000 0.790 30 A CB 0.230 19.303 19.000 0.122 0.000 1.046 30 A HN 1.471 nan 8.150 nan 0.000 0.496 31 F N 2.073 122.116 119.950 0.155 0.000 2.588 31 F HA 0.502 5.029 4.527 -0.001 0.000 0.318 31 F C 0.536 176.496 175.800 0.266 0.000 1.155 31 F CA 0.140 58.244 58.000 0.173 0.000 0.967 31 F CB 1.585 40.667 39.000 0.138 0.000 1.236 31 F HN 1.454 nan 8.300 nan 0.000 0.455 32 A N 3.709 126.194 122.820 -0.558 0.000 2.771 32 A HA 0.128 4.447 4.320 -0.001 0.000 0.294 32 A C 1.723 179.357 177.584 0.084 0.000 1.500 32 A CA 1.694 53.527 52.037 -0.340 0.000 0.829 32 A CB -2.179 16.511 19.000 -0.517 0.000 0.998 32 A HN 2.768 nan 8.150 nan 0.000 0.526 33 G N -4.610 104.231 108.800 0.068 0.000 2.179 33 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 33 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 33 G C -0.117 174.757 174.900 -0.044 0.000 0.977 33 G CA 0.625 45.734 45.100 0.015 0.000 0.641 33 G HN 1.435 nan 8.290 nan 0.000 0.533 34 W N -0.090 121.240 121.300 0.050 0.000 2.639 34 W HA 0.730 5.390 4.660 -0.001 0.000 0.347 34 W C 0.664 177.233 176.519 0.084 0.000 1.067 34 W CA -1.260 56.131 57.345 0.077 0.000 1.218 34 W CB 0.925 30.469 29.460 0.140 0.000 1.393 34 W HN 0.142 nan 8.180 nan 0.000 0.557 35 R N 3.440 124.112 120.500 0.285 0.000 2.220 35 R HA 0.331 4.671 4.340 -0.001 0.000 0.340 35 R C -0.660 175.840 176.300 0.334 0.000 1.076 35 R CA -0.034 56.199 56.100 0.223 0.000 0.920 35 R CB 0.091 30.418 30.300 0.044 0.000 1.062 35 R HN 0.356 nan 8.270 nan 0.000 0.469 36 M N 5.598 125.383 119.600 0.309 0.000 2.598 36 M HA 0.417 4.896 4.480 -0.001 0.000 0.317 36 M C -2.375 173.954 176.300 0.049 0.000 1.179 36 M CA -3.052 52.340 55.300 0.152 0.000 0.936 36 M CB 1.785 34.388 32.600 0.006 0.000 1.713 36 M HN 0.421 nan 8.290 nan 0.000 0.460 37 P HA 0.218 nan 4.420 nan 0.000 0.275 37 P C 0.370 177.367 177.300 -0.504 0.000 1.276 37 P CA -0.047 62.588 63.100 -0.775 0.000 0.782 37 P CB 0.365 31.383 31.700 -1.136 0.000 0.851 38 L N 2.238 123.218 121.223 -0.405 0.000 2.131 38 L HA 0.061 4.400 4.340 -0.001 0.000 0.206 38 L C 1.310 178.046 176.870 -0.222 0.000 1.087 38 L CA 1.254 55.957 54.840 -0.229 0.000 0.767 38 L CB -0.484 41.495 42.059 -0.132 0.000 0.917 38 L HN 0.456 nan 8.230 nan 0.000 0.441 39 T N -4.430 109.908 114.554 -0.361 0.000 2.853 39 T HA 0.502 4.852 4.350 -0.001 0.000 0.311 39 T C -1.130 173.303 174.700 -0.445 0.000 1.307 39 T CA -0.744 61.217 62.100 -0.231 0.000 1.019 39 T CB 1.824 70.620 68.868 -0.120 0.000 1.264 39 T HN -0.110 nan 8.240 nan 0.000 0.497 40 Y N 0.313 120.533 120.300 -0.134 0.000 2.650 40 Y HA 0.518 5.067 4.550 -0.001 0.000 0.331 40 Y C -1.697 174.157 175.900 -0.075 0.000 1.082 40 Y CA -2.522 55.505 58.100 -0.121 0.000 1.171 40 Y CB 1.326 39.735 38.460 -0.085 0.000 1.326 40 Y HN 0.392 nan 8.280 nan 0.000 0.513 41 P HA -0.179 nan 4.420 nan 0.000 0.219 41 P C 1.546 178.873 177.300 0.045 0.000 1.146 41 P CA 1.089 64.221 63.100 0.053 0.000 0.808 41 P CB 0.270 31.997 31.700 0.044 0.000 0.779 42 L N -1.228 120.027 121.223 0.055 0.000 2.042 42 L HA 0.073 4.412 4.340 -0.001 0.000 0.210 42 L C 1.012 177.906 176.870 0.040 0.000 1.076 42 L CA 2.286 57.141 54.840 0.025 0.000 0.749 42 L CB -1.273 40.776 42.059 -0.016 0.000 0.893 42 L HN 0.196 nan 8.230 nan 0.000 0.432 43 G N -3.339 105.497 108.800 0.060 0.000 2.629 43 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 43 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 43 G C 0.311 175.252 174.900 0.069 0.000 1.232 43 G CA -0.530 44.600 45.100 0.049 0.000 0.803 43 G HN 0.107 nan 8.290 nan 0.000 0.638 44 V N 1.273 121.223 119.914 0.061 0.000 2.324 44 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 44 V C 3.028 179.196 176.094 0.124 0.000 1.060 44 V CA 2.751 65.104 62.300 0.088 0.000 1.042 44 V CB -0.941 30.922 31.823 0.066 0.000 0.650 44 V HN 0.584 nan 8.190 nan 0.000 0.450 45 L N -0.628 120.653 121.223 0.097 0.000 2.005 45 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 45 L C 2.565 179.524 176.870 0.148 0.000 1.072 45 L CA 1.811 56.719 54.840 0.113 0.000 0.744 45 L CB -0.663 41.439 42.059 0.073 0.000 0.895 45 L HN 0.223 nan 8.230 nan 0.000 0.433 46 K N -0.076 120.397 120.400 0.120 0.000 2.217 46 K HA -0.128 4.192 4.320 -0.001 0.000 0.202 46 K C 1.978 178.678 176.600 0.167 0.000 1.051 46 K CA 0.961 57.328 56.287 0.133 0.000 0.952 46 K CB 0.018 32.573 32.500 0.092 0.000 0.736 46 K HN 0.346 nan 8.250 nan 0.000 0.453 47 E N -0.225 120.062 120.200 0.145 0.000 2.072 47 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 47 E C 1.905 178.625 176.600 0.200 0.000 0.985 47 E CA 1.139 57.616 56.400 0.129 0.000 0.801 47 E CB -0.108 29.645 29.700 0.089 0.000 0.750 47 E HN 0.395 nan 8.360 nan 0.000 0.452 48 H N 0.761 119.906 119.070 0.126 0.000 2.267 48 H HA -0.123 4.432 4.556 -0.001 0.000 0.297 48 H C 2.071 177.474 175.328 0.125 0.000 1.080 48 H CA 1.786 57.913 56.048 0.133 0.000 1.278 48 H CB -0.060 29.768 29.762 0.110 0.000 1.365 48 H HN 0.031 nan 8.280 nan 0.000 0.489 49 L N -0.697 120.742 121.223 0.359 0.000 2.083 49 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 49 L C 2.567 179.538 176.870 0.168 0.000 1.083 49 L CA 1.575 56.564 54.840 0.249 0.000 0.752 49 L CB -0.588 41.588 42.059 0.194 0.000 0.899 49 L HN 0.458 nan 8.230 nan 0.000 0.433 50 H N -0.083 119.062 119.070 0.125 0.000 2.352 50 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 50 H C 2.176 177.568 175.328 0.107 0.000 1.097 50 H CA 2.189 58.321 56.048 0.140 0.000 1.311 50 H CB 0.052 29.874 29.762 0.099 0.000 1.377 50 H HN 0.151 nan 8.280 nan 0.000 0.504 51 T N 0.490 115.116 114.554 0.120 0.000 2.821 51 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 51 T C 1.942 176.631 174.700 -0.019 0.000 1.046 51 T CA 1.213 63.365 62.100 0.086 0.000 1.139 51 T CB -0.034 68.940 68.868 0.177 0.000 0.871 51 T HN 0.379 nan 8.240 nan 0.000 0.454 52 R N 0.652 121.121 120.500 -0.051 0.000 2.193 52 R HA 0.222 4.561 4.340 -0.001 0.000 0.213 52 R C 2.355 178.572 176.300 -0.139 0.000 1.055 52 R CA 0.906 56.959 56.100 -0.077 0.000 0.995 52 R CB -0.127 30.147 30.300 -0.043 0.000 0.893 52 R HN 0.354 nan 8.270 nan 0.000 0.459 53 A N -0.155 122.528 122.820 -0.229 0.000 2.140 53 A HA 0.097 4.416 4.320 -0.001 0.000 0.209 53 A C 0.751 177.856 177.584 -0.798 0.000 1.181 53 A CA 0.433 52.182 52.037 -0.480 0.000 0.824 53 A CB 0.207 18.910 19.000 -0.496 0.000 0.879 53 A HN 0.164 nan 8.150 nan 0.000 0.480 54 H N -1.720 117.190 119.070 -0.267 0.000 5.205 54 H HA 0.674 5.229 4.556 -0.001 0.000 0.189 54 H C -0.576 174.643 175.328 -0.183 0.000 1.304 54 H CA 0.282 56.143 56.048 -0.311 0.000 0.223 54 H CB 0.410 29.783 29.762 -0.647 0.000 1.620 54 H HN 0.324 nan 8.280 nan 0.000 0.316 55 A N 0.614 123.433 122.820 -0.001 0.000 2.429 55 A HA 0.584 4.903 4.320 -0.001 0.000 0.289 55 A C -0.344 177.368 177.584 0.213 0.000 1.043 55 A CA 0.049 52.153 52.037 0.112 0.000 0.722 55 A CB 1.482 20.548 19.000 0.110 0.000 1.243 55 A HN 0.641 nan 8.150 nan 0.000 0.415 56 G N 0.633 109.571 108.800 0.229 0.000 2.379 56 G HA2 0.580 4.539 3.960 -0.001 0.000 0.327 56 G HA3 0.580 4.539 3.960 -0.001 0.000 0.327 56 G C -1.134 173.830 174.900 0.106 0.000 1.145 56 G CA -0.427 44.754 45.100 0.134 0.000 0.905 56 G HN 0.877 nan 8.290 nan 0.000 0.466 57 L N 1.961 123.114 121.223 -0.117 0.000 2.296 57 L HA 0.735 5.075 4.340 -0.001 0.000 0.286 57 L C -1.304 175.602 176.870 0.060 0.000 1.023 57 L CA -0.915 53.916 54.840 -0.014 0.000 0.812 57 L CB 0.701 42.556 42.059 -0.340 0.000 1.223 57 L HN 0.399 nan 8.230 nan 0.000 0.421 58 F N 3.097 123.219 119.950 0.286 0.000 2.493 58 F HA 0.337 4.864 4.527 -0.001 0.000 0.329 58 F C 0.032 176.053 175.800 0.368 0.000 1.126 58 F CA -0.896 57.303 58.000 0.333 0.000 0.937 58 F CB 1.575 40.704 39.000 0.215 0.000 1.146 58 F HN 0.388 nan 8.300 nan 0.000 0.442 59 D N 4.947 125.666 120.400 0.531 0.000 2.365 59 D HA 0.209 4.849 4.640 -0.001 0.000 0.237 59 D C 0.258 176.691 176.300 0.223 0.000 1.190 59 D CA -0.072 54.158 54.000 0.384 0.000 0.867 59 D CB 0.667 41.669 40.800 0.337 0.000 1.050 59 D HN 0.586 nan 8.370 nan 0.000 0.491 60 I N 0.692 121.410 120.570 0.247 0.000 3.531 60 I HA 0.240 4.410 4.170 -0.001 0.000 0.341 60 I C 0.570 176.816 176.117 0.214 0.000 1.550 60 I CA -0.560 60.919 61.300 0.299 0.000 1.087 60 I CB 0.438 38.582 38.000 0.240 0.000 1.408 60 I HN -0.046 nan 8.210 nan 0.000 0.484 61 S N 1.342 117.113 115.700 0.119 0.000 2.555 61 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 61 S C 1.828 176.256 174.600 -0.286 0.000 0.978 61 S CA 0.912 59.101 58.200 -0.018 0.000 0.934 61 S CB -0.598 62.625 63.200 0.039 0.000 0.766 61 S HN 0.751 nan 8.310 nan 0.000 0.533 62 H N 0.698 119.317 119.070 -0.753 0.000 2.502 62 H HA 0.217 4.773 4.556 -0.001 0.000 0.283 62 H C 0.676 175.657 175.328 -0.579 0.000 1.015 62 H CA 0.110 55.316 56.048 -1.403 0.000 1.298 62 H CB -0.647 28.203 29.762 -1.520 0.000 1.411 62 H HN 0.347 nan 8.280 nan 0.000 0.556 63 M N 0.796 120.019 119.600 -0.628 0.000 2.198 63 M HA 0.206 4.685 4.480 -0.001 0.000 0.315 63 M C -0.015 176.188 176.300 -0.161 0.000 1.134 63 M CA 0.047 55.117 55.300 -0.384 0.000 1.171 63 M CB 0.673 33.078 32.600 -0.324 0.000 1.413 63 M HN -0.049 nan 8.290 nan 0.000 0.467 64 K N 1.630 121.977 120.400 -0.087 0.000 2.426 64 K HA 0.521 4.841 4.320 -0.001 0.000 0.254 64 K C -1.865 174.731 176.600 -0.007 0.000 0.936 64 K CA -0.413 55.862 56.287 -0.021 0.000 0.801 64 K CB 1.146 33.650 32.500 0.006 0.000 1.139 64 K HN 0.401 nan 8.250 nan 0.000 0.424 65 L N 5.324 126.551 121.223 0.007 0.000 2.276 65 L HA 0.513 4.852 4.340 -0.001 0.000 0.286 65 L C -0.543 176.332 176.870 0.007 0.000 1.061 65 L CA 0.042 54.889 54.840 0.011 0.000 0.807 65 L CB 0.918 42.986 42.059 0.016 0.000 1.177 65 L HN 0.599 nan 8.230 nan 0.000 0.429 66 I N 3.367 123.948 120.570 0.019 0.000 2.418 66 I HA 0.525 4.695 4.170 -0.001 0.000 0.287 66 I C 0.036 176.174 176.117 0.034 0.000 1.008 66 I CA -0.600 60.737 61.300 0.061 0.000 1.104 66 I CB 1.754 39.827 38.000 0.122 0.000 1.264 66 I HN 0.662 nan 8.210 nan 0.000 0.438 67 A N 6.473 129.314 122.820 0.036 0.000 2.327 67 A HA 0.726 5.045 4.320 -0.001 0.000 0.283 67 A C -0.476 177.154 177.584 0.076 0.000 1.127 67 A CA -0.335 51.717 52.037 0.025 0.000 0.810 67 A CB 0.833 19.836 19.000 0.006 0.000 1.066 67 A HN 0.472 nan 8.150 nan 0.000 0.492 68 V N 2.998 122.973 119.914 0.101 0.000 2.443 68 V HA 0.490 4.609 4.120 -0.001 0.000 0.293 68 V C -0.537 175.657 176.094 0.167 0.000 1.021 68 V CA -0.315 62.065 62.300 0.133 0.000 0.848 68 V CB 1.115 33.032 31.823 0.156 0.000 0.998 68 V HN 1.039 nan 8.190 nan 0.000 0.424 69 E N 2.803 123.072 120.200 0.114 0.000 2.343 69 E HA 0.820 5.169 4.350 -0.001 0.000 0.278 69 E C -0.164 176.486 176.600 0.084 0.000 0.910 69 E CA -0.678 55.791 56.400 0.114 0.000 0.757 69 E CB 2.722 32.466 29.700 0.073 0.000 1.218 69 E HN 1.014 nan 8.360 nan 0.000 0.435 70 G N 1.632 110.490 108.800 0.097 0.000 2.361 70 G HA2 0.052 4.012 3.960 -0.001 0.000 0.305 70 G HA3 0.052 4.012 3.960 -0.001 0.000 0.305 70 G C -2.663 172.293 174.900 0.094 0.000 1.367 70 G CA -0.887 44.258 45.100 0.076 0.000 0.951 70 G HN 0.312 nan 8.290 nan 0.000 0.615 71 P HA 0.069 nan 4.420 nan 0.000 0.223 71 P C 0.778 178.142 177.300 0.107 0.000 1.151 71 P CA 1.015 64.166 63.100 0.085 0.000 0.787 71 P CB 0.244 31.984 31.700 0.067 0.000 0.788 72 K N -0.685 119.789 120.400 0.124 0.000 2.593 72 K HA 0.372 4.692 4.320 -0.001 0.000 0.208 72 K C 1.486 178.166 176.600 0.133 0.000 1.051 72 K CA -0.299 56.083 56.287 0.158 0.000 1.111 72 K CB 0.008 32.650 32.500 0.238 0.000 0.849 72 K HN -0.048 nan 8.250 nan 0.000 0.479 73 A N 0.790 123.686 122.820 0.126 0.000 1.908 73 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 73 A C 2.198 179.733 177.584 -0.081 0.000 1.181 73 A CA 1.708 53.805 52.037 0.099 0.000 0.627 73 A CB -0.499 18.631 19.000 0.218 0.000 0.818 73 A HN 0.076 nan 8.150 nan 0.000 0.445 74 V N -0.039 119.872 119.914 -0.004 0.000 2.287 74 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 74 V C 2.522 178.526 176.094 -0.149 0.000 1.053 74 V CA 2.576 64.820 62.300 -0.092 0.000 1.027 74 V CB -0.918 30.956 31.823 0.085 0.000 0.646 74 V HN 0.634 nan 8.190 nan 0.000 0.447 75 E N -0.365 119.800 120.200 -0.058 0.000 2.106 75 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 75 E C 1.850 178.210 176.600 -0.400 0.000 0.984 75 E CA 1.250 57.620 56.400 -0.051 0.000 0.806 75 E CB -0.446 29.363 29.700 0.182 0.000 0.750 75 E HN 0.620 nan 8.360 nan 0.000 0.458 76 F N 1.051 120.491 119.950 -0.850 0.000 2.095 76 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 76 F C 1.652 177.092 175.800 -0.600 0.000 1.104 76 F CA 1.381 58.602 58.000 -1.299 0.000 1.232 76 F CB -0.407 38.076 39.000 -0.861 0.000 0.987 76 F HN -0.040 nan 8.300 nan 0.000 0.475 77 L N -0.316 120.362 121.223 -0.908 0.000 2.083 77 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 77 L C 2.395 178.912 176.870 -0.588 0.000 1.083 77 L CA 1.484 55.783 54.840 -0.903 0.000 0.752 77 L CB -0.827 40.740 42.059 -0.821 0.000 0.899 77 L HN 0.089 nan 8.230 nan 0.000 0.433 78 S N -1.573 113.897 115.700 -0.383 0.000 2.515 78 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 78 S C 1.607 176.177 174.600 -0.049 0.000 0.987 78 S CA 0.528 58.617 58.200 -0.185 0.000 0.936 78 S CB -0.201 62.946 63.200 -0.088 0.000 0.766 78 S HN 0.424 nan 8.310 nan 0.000 0.528 79 Y N 2.087 122.250 120.300 -0.230 0.000 2.301 79 Y HA 0.315 4.864 4.550 -0.001 0.000 0.295 79 Y C 2.292 178.142 175.900 -0.084 0.000 1.119 79 Y CA 0.562 58.623 58.100 -0.064 0.000 1.162 79 Y CB -0.792 37.701 38.460 0.055 0.000 1.046 79 Y HN 0.169 nan 8.280 nan 0.000 0.538 80 A N 0.573 123.090 122.820 -0.506 0.000 1.930 80 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 80 A C 0.711 178.043 177.584 -0.421 0.000 1.175 80 A CA 1.017 52.703 52.037 -0.585 0.000 0.627 80 A CB -0.615 17.895 19.000 -0.817 0.000 0.815 80 A HN 0.358 nan 8.150 nan 0.000 0.443 81 L N -1.251 119.730 121.223 -0.403 0.000 2.333 81 L HA 0.383 4.722 4.340 -0.001 0.000 0.263 81 L C -2.495 174.127 176.870 -0.413 0.000 1.014 81 L CA -2.376 52.239 54.840 -0.375 0.000 0.820 81 L CB 2.260 44.069 42.059 -0.415 0.000 1.352 81 L HN -0.104 nan 8.230 nan 0.000 0.421 82 P HA 0.108 nan 4.420 nan 0.000 0.225 82 P C -0.866 176.049 177.300 -0.641 0.000 1.813 82 P CA 0.015 62.440 63.100 -1.124 0.000 1.013 82 P CB -0.006 30.615 31.700 -1.799 0.000 1.961 83 V N -1.594 118.086 119.914 -0.390 0.000 3.040 83 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 83 V C -0.766 175.233 176.094 -0.158 0.000 1.115 83 V CA -1.092 61.048 62.300 -0.266 0.000 0.998 83 V CB 2.754 34.415 31.823 -0.269 0.000 1.042 83 V HN -0.045 nan 8.190 nan 0.000 0.433 84 D N 2.176 122.517 120.400 -0.099 0.000 2.499 84 D HA 0.596 5.235 4.640 -0.001 0.000 0.225 84 D C 1.010 177.288 176.300 -0.036 0.000 1.124 84 D CA 0.295 54.266 54.000 -0.049 0.000 0.938 84 D CB 1.277 42.070 40.800 -0.012 0.000 1.014 84 D HN 0.892 nan 8.370 nan 0.000 0.517 85 A N 3.178 125.953 122.820 -0.074 0.000 2.019 85 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 85 A C 2.086 179.733 177.584 0.105 0.000 1.164 85 A CA 1.622 53.635 52.037 -0.040 0.000 0.644 85 A CB -0.215 18.610 19.000 -0.292 0.000 0.805 85 A HN 0.559 nan 8.150 nan 0.000 0.449 86 A N -0.315 122.542 122.820 0.063 0.000 1.969 86 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 86 A C 2.030 179.659 177.584 0.076 0.000 1.169 86 A CA 1.311 53.400 52.037 0.087 0.000 0.635 86 A CB -0.432 18.602 19.000 0.058 0.000 0.810 86 A HN 0.475 nan 8.150 nan 0.000 0.445 87 L N -0.837 120.419 121.223 0.055 0.000 2.341 87 L HA 0.085 4.425 4.340 -0.001 0.000 0.214 87 L C 0.591 177.490 176.870 0.049 0.000 1.115 87 L CA -0.328 54.538 54.840 0.043 0.000 0.820 87 L CB -0.451 41.626 42.059 0.030 0.000 0.944 87 L HN 0.295 nan 8.230 nan 0.000 0.452 88 L N 1.799 123.064 121.223 0.071 0.000 2.513 88 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 88 L C 0.425 177.325 176.870 0.050 0.000 1.187 88 L CA 0.533 55.417 54.840 0.073 0.000 0.895 88 L CB 0.036 42.177 42.059 0.137 0.000 1.147 88 L HN 0.010 nan 8.230 nan 0.000 0.483 89 K N 5.261 125.676 120.400 0.026 0.000 2.202 89 K HA 0.297 4.617 4.320 -0.001 0.000 0.264 89 K C -0.095 176.495 176.600 -0.017 0.000 1.010 89 K CA -0.562 55.729 56.287 0.007 0.000 0.940 89 K CB 0.648 33.154 32.500 0.010 0.000 0.983 89 K HN 0.526 nan 8.250 nan 0.000 0.475 90 I N 1.881 122.428 120.570 -0.038 0.000 2.752 90 I HA -0.180 3.990 4.170 -0.001 0.000 0.289 90 I C 1.413 177.525 176.117 -0.009 0.000 1.197 90 I CA 1.282 62.547 61.300 -0.058 0.000 1.432 90 I CB 0.013 37.982 38.000 -0.051 0.000 1.359 90 I HN 1.053 nan 8.210 nan 0.000 0.571 91 G N 4.098 112.906 108.800 0.013 0.000 2.225 91 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 91 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 91 G C 0.156 175.092 174.900 0.060 0.000 0.988 91 G CA 0.036 45.176 45.100 0.066 0.000 0.625 91 G HN 0.589 nan 8.290 nan 0.000 0.527 92 Q N 1.228 121.047 119.800 0.033 0.000 2.235 92 Q HA 0.726 5.065 4.340 -0.001 0.000 0.250 92 Q C -0.080 175.943 176.000 0.038 0.000 0.909 92 Q CA -0.062 55.754 55.803 0.023 0.000 0.910 92 Q CB 1.274 30.021 28.738 0.015 0.000 1.223 92 Q HN 0.248 nan 8.270 nan 0.000 0.432 93 S N 3.220 118.924 115.700 0.008 0.000 2.537 93 S HA 0.722 5.191 4.470 -0.001 0.000 0.301 93 S C -0.805 173.784 174.600 -0.018 0.000 1.092 93 S CA -0.788 57.419 58.200 0.011 0.000 1.048 93 S CB 1.218 64.405 63.200 -0.021 0.000 1.053 93 S HN 0.555 nan 8.310 nan 0.000 0.501 94 R N 0.827 121.326 120.500 -0.001 0.000 2.673 94 R HA 0.292 4.632 4.340 -0.001 0.000 0.281 94 R C -1.672 174.634 176.300 0.010 0.000 0.991 94 R CA -0.759 55.344 56.100 0.005 0.000 0.896 94 R CB 1.825 32.111 30.300 -0.025 0.000 1.201 94 R HN 0.694 nan 8.270 nan 0.000 0.457 95 Y N 1.425 121.692 120.300 -0.055 0.000 2.377 95 Y HA 0.284 4.834 4.550 -0.001 0.000 0.330 95 Y C -0.133 175.601 175.900 -0.276 0.000 1.108 95 Y CA 1.066 59.115 58.100 -0.085 0.000 1.308 95 Y CB 0.985 39.488 38.460 0.072 0.000 1.216 95 Y HN 0.548 nan 8.280 nan 0.000 0.518 96 S N 3.742 118.899 115.700 -0.905 0.000 2.843 96 S HA 0.750 5.220 4.470 -0.001 0.000 0.301 96 S C -2.156 171.806 174.600 -1.063 0.000 1.206 96 S CA -0.488 57.085 58.200 -1.044 0.000 0.875 96 S CB 0.733 63.540 63.200 -0.656 0.000 1.248 96 S HN 0.623 nan 8.310 nan 0.000 0.555 97 Y N -0.241 119.782 120.300 -0.462 0.000 2.558 97 Y HA 0.690 5.240 4.550 -0.001 0.000 0.333 97 Y C -1.231 174.501 175.900 -0.280 0.000 1.125 97 Y CA -1.197 56.693 58.100 -0.351 0.000 1.039 97 Y CB 0.319 38.620 38.460 -0.264 0.000 1.331 97 Y HN 0.483 nan 8.280 nan 0.000 0.456 98 L N 3.696 124.893 121.223 -0.043 0.000 2.281 98 L HA 0.545 4.885 4.340 -0.001 0.000 0.285 98 L C -1.033 175.827 176.870 -0.018 0.000 1.074 98 L CA -0.140 54.647 54.840 -0.088 0.000 0.817 98 L CB 0.161 42.138 42.059 -0.137 0.000 1.168 98 L HN 0.696 nan 8.230 nan 0.000 0.434 99 L N 4.565 125.800 121.223 0.021 0.000 2.331 99 L HA 0.509 4.848 4.340 -0.001 0.000 0.275 99 L C 0.079 177.023 176.870 0.123 0.000 1.022 99 L CA -1.029 53.862 54.840 0.085 0.000 0.812 99 L CB 1.575 43.732 42.059 0.164 0.000 1.257 99 L HN 0.729 nan 8.230 nan 0.000 0.435 100 N N 0.466 119.241 118.700 0.125 0.000 2.366 100 N HA 0.136 4.876 4.740 -0.001 0.000 0.277 100 N C 0.758 176.427 175.510 0.265 0.000 1.275 100 N CA 0.158 53.325 53.050 0.195 0.000 0.964 100 N CB 0.157 38.710 38.487 0.110 0.000 1.167 100 N HN 0.592 nan 8.380 nan 0.000 0.568 101 E N -0.726 119.629 120.200 0.257 0.000 2.265 101 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 101 E C 1.500 178.120 176.600 0.033 0.000 0.996 101 E CA 1.153 57.597 56.400 0.074 0.000 0.832 101 E CB -0.762 28.960 29.700 0.036 0.000 0.756 101 E HN 0.643 nan 8.360 nan 0.000 0.491 102 R N -1.410 119.127 120.500 0.060 0.000 2.388 102 R HA 0.520 4.859 4.340 -0.001 0.000 0.247 102 R C 1.236 177.568 176.300 0.054 0.000 0.931 102 R CA 0.430 56.554 56.100 0.039 0.000 1.082 102 R CB 0.301 30.616 30.300 0.026 0.000 1.135 102 R HN 0.500 nan 8.270 nan 0.000 0.525 103 A N 0.292 123.170 122.820 0.096 0.000 2.847 103 A HA -0.169 4.151 4.320 -0.001 0.000 0.263 103 A C 0.805 178.425 177.584 0.059 0.000 1.391 103 A CA 0.722 52.839 52.037 0.133 0.000 0.866 103 A CB -2.179 16.943 19.000 0.204 0.000 1.057 103 A HN 0.507 nan 8.150 nan 0.000 0.673 104 G N -1.080 107.742 108.800 0.038 0.000 2.527 104 G HA2 0.489 4.448 3.960 -0.001 0.000 0.248 104 G HA3 0.489 4.448 3.960 -0.001 0.000 0.248 104 G C 0.000 174.908 174.900 0.013 0.000 1.231 104 G CA -0.180 44.925 45.100 0.008 0.000 0.838 104 G HN 0.765 nan 8.290 nan 0.000 0.570 105 I N 2.149 122.723 120.570 0.007 0.000 2.308 105 I HA 0.077 4.247 4.170 -0.001 0.000 0.293 105 I C 1.231 177.449 176.117 0.169 0.000 1.078 105 I CA -0.235 61.088 61.300 0.039 0.000 1.292 105 I CB 1.077 39.089 38.000 0.020 0.000 1.423 105 I HN 0.433 nan 8.210 nan 0.000 0.493 106 L N 4.251 125.511 121.223 0.061 0.000 2.093 106 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 106 L C 0.375 177.120 176.870 -0.209 0.000 1.085 106 L CA 1.267 56.113 54.840 0.010 0.000 0.755 106 L CB -0.189 41.839 42.059 -0.051 0.000 0.904 106 L HN 0.642 nan 8.230 nan 0.000 0.435 107 D N -1.590 118.648 120.400 -0.270 0.000 2.706 107 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 107 D C -1.829 174.358 176.300 -0.189 0.000 1.233 107 D CA -0.657 53.043 54.000 -0.500 0.000 0.768 107 D CB 1.458 42.043 40.800 -0.358 0.000 1.490 107 D HN -0.019 nan 8.370 nan 0.000 0.458 108 D N 1.566 121.895 120.400 -0.119 0.000 2.229 108 D HA 0.631 5.270 4.640 -0.001 0.000 0.249 108 D C -0.300 175.897 176.300 -0.171 0.000 1.027 108 D CA -0.364 53.579 54.000 -0.095 0.000 0.923 108 D CB 1.339 42.178 40.800 0.064 0.000 1.174 108 D HN 0.349 nan 8.370 nan 0.000 0.443 109 L N -0.179 120.856 121.223 -0.312 0.000 2.469 109 L HA 0.454 4.794 4.340 -0.001 0.000 0.256 109 L C -0.868 175.871 176.870 -0.218 0.000 1.006 109 L CA -1.232 53.478 54.840 -0.215 0.000 0.832 109 L CB 2.285 44.215 42.059 -0.214 0.000 1.421 109 L HN 0.292 nan 8.230 nan 0.000 0.410 110 I N 2.676 123.193 120.570 -0.088 0.000 2.406 110 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 110 I C -0.688 175.417 176.117 -0.019 0.000 0.999 110 I CA -0.501 60.780 61.300 -0.033 0.000 1.124 110 I CB 1.754 39.780 38.000 0.044 0.000 1.289 110 I HN 0.309 nan 8.210 nan 0.000 0.441 111 L N 6.612 127.815 121.223 -0.033 0.000 2.296 111 L HA 0.635 4.974 4.340 -0.001 0.000 0.286 111 L C -0.299 176.623 176.870 0.087 0.000 1.023 111 L CA 0.431 55.274 54.840 0.006 0.000 0.812 111 L CB 1.613 43.634 42.059 -0.063 0.000 1.223 111 L HN 0.604 nan 8.230 nan 0.000 0.421 112 T N 4.920 119.559 114.554 0.143 0.000 2.848 112 T HA 0.441 4.790 4.350 -0.001 0.000 0.285 112 T C -0.516 174.245 174.700 0.101 0.000 0.995 112 T CA -0.517 61.678 62.100 0.157 0.000 0.970 112 T CB 1.352 70.400 68.868 0.299 0.000 0.976 112 T HN 0.584 nan 8.240 nan 0.000 0.441 113 R N 3.165 123.665 120.500 -0.000 0.000 2.265 113 R HA 0.426 4.766 4.340 -0.001 0.000 0.314 113 R C 0.351 176.500 176.300 -0.252 0.000 1.053 113 R CA -0.330 55.542 56.100 -0.380 0.000 0.931 113 R CB 0.261 30.314 30.300 -0.412 0.000 1.024 113 R HN 0.659 nan 8.270 nan 0.000 0.457 114 L N 2.964 123.987 121.223 -0.332 0.000 2.575 114 L HA 0.419 4.759 4.340 -0.001 0.000 0.228 114 L C 0.395 177.178 176.870 -0.144 0.000 1.075 114 L CA 0.195 54.946 54.840 -0.149 0.000 0.867 114 L CB 0.666 42.649 42.059 -0.126 0.000 1.097 114 L HN 0.751 nan 8.230 nan 0.000 0.485 115 A N -0.874 121.796 122.820 -0.251 0.000 2.536 115 A HA 0.322 4.642 4.320 -0.001 0.000 0.293 115 A C 0.219 177.676 177.584 -0.213 0.000 1.119 115 A CA -0.312 51.627 52.037 -0.162 0.000 0.654 115 A CB 0.855 19.800 19.000 -0.091 0.000 1.291 115 A HN -0.058 nan 8.150 nan 0.000 0.439 116 E N -0.354 119.786 120.200 -0.101 0.000 2.118 116 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 116 E C 0.805 177.396 176.600 -0.016 0.000 0.992 116 E CA 2.741 59.108 56.400 -0.055 0.000 0.804 116 E CB -0.210 29.488 29.700 -0.004 0.000 0.741 116 E HN 0.566 nan 8.360 nan 0.000 0.458 117 C N 0.925 120.225 119.300 0.000 0.000 2.849 117 C HA 0.508 4.968 4.460 -0.001 0.000 0.271 117 C C -0.307 174.753 174.990 0.118 0.000 1.519 117 C CA -0.639 58.444 59.018 0.109 0.000 1.783 117 C CB -0.983 26.814 27.740 0.095 0.000 2.869 117 C HN 0.134 nan 8.230 nan 0.000 0.527 118 R N 0.037 120.511 120.500 -0.044 0.000 2.574 118 R HA 0.708 5.048 4.340 -0.001 0.000 0.288 118 R C -1.453 174.721 176.300 -0.210 0.000 1.004 118 R CA -0.148 55.944 56.100 -0.013 0.000 0.895 118 R CB 1.835 32.105 30.300 -0.050 0.000 1.191 118 R HN 0.178 nan 8.270 nan 0.000 0.444 119 F N 1.294 121.218 119.950 -0.043 0.000 2.629 119 F HA 0.589 5.116 4.527 -0.001 0.000 0.316 119 F C -0.312 175.413 175.800 -0.125 0.000 1.081 119 F CA -1.227 56.730 58.000 -0.072 0.000 0.954 119 F CB 2.284 41.252 39.000 -0.052 0.000 1.337 119 F HN 0.223 nan 8.300 nan 0.000 0.474 120 M N 2.361 121.971 119.600 0.016 0.000 2.395 120 M HA 0.644 5.124 4.480 -0.001 0.000 0.307 120 M C -2.030 174.248 176.300 -0.037 0.000 1.091 120 M CA -0.288 54.924 55.300 -0.148 0.000 0.919 120 M CB 1.853 34.093 32.600 -0.601 0.000 1.662 120 M HN 0.465 nan 8.290 nan 0.000 0.440 121 L N 4.286 125.493 121.223 -0.028 0.000 2.346 121 L HA 0.790 5.129 4.340 -0.001 0.000 0.274 121 L C -1.150 175.722 176.870 0.003 0.000 1.007 121 L CA -1.051 53.781 54.840 -0.014 0.000 0.818 121 L CB 2.163 44.205 42.059 -0.029 0.000 1.284 121 L HN 0.431 nan 8.230 nan 0.000 0.424 122 V N 2.309 122.232 119.914 0.015 0.000 2.384 122 V HA 0.689 4.809 4.120 -0.001 0.000 0.287 122 V C 0.117 176.189 176.094 -0.037 0.000 1.020 122 V CA -0.499 61.808 62.300 0.012 0.000 0.850 122 V CB 1.473 33.328 31.823 0.053 0.000 0.987 122 V HN 0.841 nan 8.190 nan 0.000 0.436 123 A N 4.138 126.929 122.820 -0.048 0.000 2.325 123 A HA 0.691 5.011 4.320 -0.001 0.000 0.333 123 A C -0.058 177.468 177.584 -0.096 0.000 1.155 123 A CA -0.740 51.255 52.037 -0.070 0.000 0.814 123 A CB 0.563 19.538 19.000 -0.041 0.000 1.206 123 A HN 0.850 nan 8.150 nan 0.000 0.482 124 N N 0.370 119.007 118.700 -0.105 0.000 2.453 124 N HA 0.356 5.095 4.740 -0.001 0.000 0.253 124 N C 1.403 176.854 175.510 -0.099 0.000 1.252 124 N CA 0.510 53.494 53.050 -0.111 0.000 0.917 124 N CB 0.909 39.361 38.487 -0.058 0.000 1.117 124 N HN 0.749 nan 8.380 nan 0.000 0.442 125 A N 1.626 124.357 122.820 -0.148 0.000 1.892 125 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 125 A C 2.094 179.716 177.584 0.064 0.000 1.188 125 A CA 2.062 54.059 52.037 -0.066 0.000 0.631 125 A CB -1.347 17.579 19.000 -0.123 0.000 0.822 125 A HN 0.792 nan 8.150 nan 0.000 0.447 126 G N -0.992 107.808 108.800 0.001 0.000 2.509 126 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.218 126 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.218 126 G C 1.080 175.989 174.900 0.014 0.000 1.124 126 G CA 1.007 46.107 45.100 0.001 0.000 0.776 126 G HN 0.719 nan 8.290 nan 0.000 0.547 127 N N -0.349 118.347 118.700 -0.007 0.000 2.184 127 N HA 0.334 5.073 4.740 -0.001 0.000 0.206 127 N C 2.059 177.563 175.510 -0.010 0.000 1.151 127 N CA 0.258 53.291 53.050 -0.030 0.000 0.878 127 N CB 0.542 38.958 38.487 -0.119 0.000 1.014 127 N HN 0.224 nan 8.380 nan 0.000 0.512 128 A N 1.201 124.034 122.820 0.021 0.000 1.877 128 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 128 A C 2.125 179.752 177.584 0.071 0.000 1.186 128 A CA 1.325 53.386 52.037 0.040 0.000 0.620 128 A CB -0.476 18.560 19.000 0.060 0.000 0.822 128 A HN 0.314 nan 8.150 nan 0.000 0.443 129 Q N -0.689 119.149 119.800 0.064 0.000 2.046 129 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 129 Q C 2.233 178.292 176.000 0.098 0.000 0.975 129 Q CA 1.587 57.438 55.803 0.079 0.000 0.836 129 Q CB -0.345 28.419 28.738 0.045 0.000 0.896 129 Q HN 0.595 nan 8.270 nan 0.000 0.428 130 A N 0.947 123.796 122.820 0.049 0.000 1.902 130 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 130 A C 1.646 179.232 177.584 0.003 0.000 1.181 130 A CA 1.844 53.894 52.037 0.021 0.000 0.623 130 A CB -0.639 18.360 19.000 -0.002 0.000 0.818 130 A HN 0.466 nan 8.150 nan 0.000 0.443 131 D N -1.015 119.387 120.400 0.004 0.000 2.097 131 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 131 D C 1.620 177.926 176.300 0.011 0.000 0.989 131 D CA 1.321 55.307 54.000 -0.023 0.000 0.827 131 D CB -0.544 40.241 40.800 -0.026 0.000 0.966 131 D HN 0.458 nan 8.370 nan 0.000 0.456 132 F N 1.634 121.554 119.950 -0.050 0.000 2.126 132 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 132 F C 2.205 177.973 175.800 -0.053 0.000 1.096 132 F CA 1.685 59.661 58.000 -0.040 0.000 1.255 132 F CB -0.276 38.710 39.000 -0.024 0.000 0.997 132 F HN -0.054 nan 8.300 nan 0.000 0.479 133 A N -0.356 122.468 122.820 0.007 0.000 1.902 133 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 133 A C 2.060 179.514 177.584 -0.216 0.000 1.181 133 A CA 1.851 53.829 52.037 -0.099 0.000 0.623 133 A CB -0.885 18.123 19.000 0.013 0.000 0.818 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 E N 0.089 120.181 120.200 -0.179 0.000 2.107 134 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 134 E C 1.811 178.258 176.600 -0.256 0.000 0.982 134 E CA 0.964 57.233 56.400 -0.218 0.000 0.809 134 E CB -0.389 29.197 29.700 -0.190 0.000 0.756 134 E HN 0.576 nan 8.360 nan 0.000 0.459 135 L N 0.370 121.457 121.223 -0.228 0.000 2.046 135 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 135 L C 2.609 179.334 176.870 -0.241 0.000 1.077 135 L CA 1.607 56.372 54.840 -0.126 0.000 0.747 135 L CB -0.368 41.646 42.059 -0.075 0.000 0.896 135 L HN 0.249 nan 8.230 nan 0.000 0.432 136 E N 0.238 120.144 120.200 -0.490 0.000 2.085 136 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 136 E C 2.154 178.333 176.600 -0.701 0.000 0.994 136 E CA 1.304 57.365 56.400 -0.565 0.000 0.801 136 E CB 0.164 29.500 29.700 -0.606 0.000 0.743 136 E HN 0.402 nan 8.360 nan 0.000 0.453 137 K N -0.049 119.884 120.400 -0.779 0.000 2.057 137 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 137 K C 2.180 178.346 176.600 -0.723 0.000 1.050 137 K CA 0.983 56.502 56.287 -1.280 0.000 0.935 137 K CB -0.062 32.041 32.500 -0.663 0.000 0.715 137 K HN 0.011 nan 8.250 nan 0.000 0.439 138 R N 0.404 120.758 120.500 -0.243 0.000 2.237 138 R HA -0.019 4.320 4.340 -0.001 0.000 0.219 138 R C 1.956 178.527 176.300 0.450 0.000 1.080 138 R CA 0.913 57.143 56.100 0.217 0.000 0.995 138 R CB -0.114 30.302 30.300 0.193 0.000 0.875 138 R HN 0.154 nan 8.270 nan 0.000 0.462 139 A N 0.181 122.994 122.820 -0.011 0.000 2.208 139 A HA 0.000 4.320 4.320 -0.001 0.000 0.209 139 A C 1.300 178.927 177.584 0.072 0.000 1.161 139 A CA 0.214 52.093 52.037 -0.264 0.000 0.782 139 A CB -0.295 18.141 19.000 -0.940 0.000 0.816 139 A HN 0.099 nan 8.150 nan 0.000 0.477 140 F N 0.719 120.684 119.950 0.025 0.000 2.120 140 F HA -0.159 4.368 4.527 -0.001 0.000 0.300 140 F C 2.500 178.262 175.800 -0.063 0.000 1.095 140 F CA 1.099 59.084 58.000 -0.025 0.000 1.249 140 F CB -1.258 37.735 39.000 -0.011 0.000 0.995 140 F HN 0.317 nan 8.300 nan 0.000 0.480 141 G N -1.972 106.879 108.800 0.086 0.000 2.598 141 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.215 141 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.215 141 G C 0.218 174.908 174.900 -0.351 0.000 1.131 141 G CA 0.010 44.970 45.100 -0.233 0.000 0.785 141 G HN 0.154 nan 8.290 nan 0.000 0.539 142 F N -0.122 119.822 119.950 -0.010 0.000 2.470 142 F HA 0.399 4.926 4.527 -0.001 0.000 0.329 142 F C 0.490 176.264 175.800 -0.044 0.000 1.072 142 F CA -1.059 56.930 58.000 -0.018 0.000 0.989 142 F CB 1.645 40.652 39.000 0.012 0.000 1.193 142 F HN -0.087 nan 8.300 nan 0.000 0.481 143 E N 2.307 122.611 120.200 0.173 0.000 1.852 143 E HA 0.319 4.669 4.350 -0.001 0.000 0.276 143 E C -0.916 175.733 176.600 0.082 0.000 1.163 143 E CA -0.281 56.173 56.400 0.090 0.000 1.117 143 E CB 0.099 29.843 29.700 0.074 0.000 1.124 143 E HN 0.628 nan 8.360 nan 0.000 0.458 144 C N -0.119 119.198 119.300 0.027 0.000 3.312 144 C HA 0.459 4.918 4.460 -0.001 0.000 0.332 144 C C -1.548 173.390 174.990 -0.087 0.000 1.340 144 C CA -1.195 57.814 59.018 -0.015 0.000 1.265 144 C CB 1.791 29.522 27.740 -0.014 0.000 1.563 144 C HN 0.293 nan 8.230 nan 0.000 0.471 145 Q N 0.817 120.582 119.800 -0.058 0.000 2.345 145 Q HA 0.755 5.094 4.340 -0.001 0.000 0.268 145 Q C -1.006 174.960 176.000 -0.056 0.000 1.054 145 Q CA -0.515 55.255 55.803 -0.056 0.000 0.835 145 Q CB 2.302 31.042 28.738 0.005 0.000 1.339 145 Q HN 0.772 nan 8.270 nan 0.000 0.447 146 V N 3.306 123.185 119.914 -0.059 0.000 2.448 146 V HA 0.571 4.690 4.120 -0.001 0.000 0.295 146 V C -0.263 175.969 176.094 0.229 0.000 1.025 146 V CA -0.549 61.759 62.300 0.014 0.000 0.859 146 V CB 1.524 33.230 31.823 -0.194 0.000 0.988 146 V HN 0.591 nan 8.190 nan 0.000 0.431 147 I N 3.770 124.497 120.570 0.262 0.000 2.478 147 I HA 0.643 4.813 4.170 -0.001 0.000 0.287 147 I C 0.286 176.483 176.117 0.133 0.000 1.042 147 I CA -0.714 60.716 61.300 0.218 0.000 1.067 147 I CB 2.003 40.058 38.000 0.093 0.000 1.233 147 I HN 0.644 nan 8.210 nan 0.000 0.431 148 A N 7.816 130.592 122.820 -0.073 0.000 2.362 148 A HA 0.675 4.994 4.320 -0.001 0.000 0.276 148 A C -0.331 177.191 177.584 -0.104 0.000 1.153 148 A CA -0.184 51.737 52.037 -0.193 0.000 0.813 148 A CB 0.216 18.885 19.000 -0.552 0.000 1.081 148 A HN 0.698 nan 8.150 nan 0.000 0.507 149 L N 2.200 123.394 121.223 -0.048 0.000 2.343 149 L HA 0.390 4.729 4.340 -0.001 0.000 0.275 149 L C 0.057 176.917 176.870 -0.016 0.000 1.056 149 L CA -0.730 54.094 54.840 -0.026 0.000 0.804 149 L CB 1.210 43.262 42.059 -0.013 0.000 1.203 149 L HN 0.600 nan 8.230 nan 0.000 0.440 150 E N 4.028 124.224 120.200 -0.006 0.000 2.081 150 E HA 0.416 4.765 4.350 -0.001 0.000 0.281 150 E C -0.720 175.888 176.600 0.014 0.000 0.986 150 E CA -0.381 56.028 56.400 0.014 0.000 0.796 150 E CB 1.346 31.055 29.700 0.013 0.000 1.085 150 E HN 0.344 nan 8.360 nan 0.000 0.398 151 R N 0.989 121.503 120.500 0.023 0.000 2.739 151 R HA 0.467 4.807 4.340 -0.001 0.000 0.271 151 R C -0.620 175.690 176.300 0.017 0.000 1.010 151 R CA -1.013 55.088 56.100 0.003 0.000 0.897 151 R CB 1.605 31.904 30.300 -0.002 0.000 1.236 151 R HN 0.188 nan 8.270 nan 0.000 0.466 152 V N 2.259 122.168 119.914 -0.009 0.000 2.567 152 V HA 0.393 4.513 4.120 -0.001 0.000 0.289 152 V C -0.348 175.744 176.094 -0.003 0.000 1.049 152 V CA -0.628 61.681 62.300 0.014 0.000 0.969 152 V CB 1.515 33.349 31.823 0.017 0.000 0.995 152 V HN 0.472 nan 8.190 nan 0.000 0.471 153 L N 6.095 127.340 121.223 0.038 0.000 2.376 153 L HA 0.640 4.979 4.340 -0.001 0.000 0.275 153 L C -0.973 175.960 176.870 0.105 0.000 0.987 153 L CA 0.097 54.965 54.840 0.047 0.000 0.828 153 L CB 1.502 43.585 42.059 0.041 0.000 1.249 153 L HN 0.511 nan 8.230 nan 0.000 0.409 154 L N 4.611 125.897 121.223 0.106 0.000 2.346 154 L HA 0.895 5.235 4.340 -0.001 0.000 0.276 154 L C -0.210 176.765 176.870 0.175 0.000 1.006 154 L CA -0.803 54.145 54.840 0.179 0.000 0.817 154 L CB 1.935 44.084 42.059 0.150 0.000 1.272 154 L HN 0.730 nan 8.230 nan 0.000 0.421 155 A N 3.172 126.143 122.820 0.250 0.000 2.317 155 A HA 0.781 5.100 4.320 -0.001 0.000 0.327 155 A C -1.149 176.637 177.584 0.336 0.000 1.178 155 A CA -0.426 51.747 52.037 0.226 0.000 0.817 155 A CB 1.385 20.445 19.000 0.101 0.000 1.189 155 A HN 0.566 nan 8.150 nan 0.000 0.489 156 L N 2.382 123.772 121.223 0.279 0.000 2.372 156 L HA 0.514 4.854 4.340 -0.001 0.000 0.273 156 L C -0.898 176.146 176.870 0.290 0.000 0.989 156 L CA 0.122 55.131 54.840 0.281 0.000 0.841 156 L CB 1.451 43.639 42.059 0.214 0.000 1.225 156 L HN 0.711 nan 8.230 nan 0.000 0.414 157 Q N 3.852 123.833 119.800 0.302 0.000 2.372 157 Q HA 0.883 5.222 4.340 -0.001 0.000 0.273 157 Q C -0.342 175.770 176.000 0.186 0.000 1.078 157 Q CA -0.425 55.511 55.803 0.220 0.000 0.806 157 Q CB 2.557 31.405 28.738 0.182 0.000 1.332 157 Q HN 0.932 nan 8.270 nan 0.000 0.435 158 G N 1.824 110.687 108.800 0.106 0.000 2.347 158 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.477 158 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.477 158 G C -2.533 172.389 174.900 0.035 0.000 1.349 158 G CA -0.626 44.504 45.100 0.049 0.000 1.000 158 G HN 0.341 nan 8.290 nan 0.000 0.605 159 P HA -0.043 nan 4.420 nan 0.000 0.226 159 P C 0.975 178.290 177.300 0.025 0.000 1.153 159 P CA 1.245 64.343 63.100 -0.003 0.000 0.777 159 P CB 0.210 31.879 31.700 -0.052 0.000 0.794 160 Q N -1.095 118.724 119.800 0.032 0.000 2.282 160 Q HA 0.267 4.607 4.340 -0.001 0.000 0.206 160 Q C 2.051 178.101 176.000 0.083 0.000 0.878 160 Q CA 0.089 55.926 55.803 0.057 0.000 0.944 160 Q CB -0.005 28.772 28.738 0.066 0.000 1.100 160 Q HN 0.131 nan 8.270 nan 0.000 0.509 161 A N 1.436 124.329 122.820 0.121 0.000 1.883 161 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 161 A C 2.294 179.986 177.584 0.181 0.000 1.186 161 A CA 1.788 53.932 52.037 0.179 0.000 0.624 161 A CB -0.656 18.507 19.000 0.272 0.000 0.822 161 A HN 0.403 nan 8.150 nan 0.000 0.444 162 A N -0.301 122.664 122.820 0.241 0.000 1.933 162 A HA 0.151 4.471 4.320 -0.001 0.000 0.218 162 A C 2.487 180.079 177.584 0.014 0.000 1.175 162 A CA 2.147 54.285 52.037 0.169 0.000 0.628 162 A CB -0.944 18.166 19.000 0.183 0.000 0.814 162 A HN 1.067 nan 8.150 nan 0.000 0.444 163 A N -0.643 122.198 122.820 0.034 0.000 1.898 163 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 163 A C 2.214 179.791 177.584 -0.011 0.000 1.181 163 A CA 1.602 53.644 52.037 0.009 0.000 0.620 163 A CB -0.863 18.151 19.000 0.024 0.000 0.819 163 A HN 0.361 nan 8.150 nan 0.000 0.442 164 V N -0.229 119.684 119.914 -0.002 0.000 2.287 164 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 164 V C 2.493 178.554 176.094 -0.055 0.000 1.053 164 V CA 2.032 64.322 62.300 -0.018 0.000 1.027 164 V CB -0.834 30.990 31.823 0.002 0.000 0.646 164 V HN 0.576 nan 8.190 nan 0.000 0.447 165 L N 0.660 121.821 121.223 -0.104 0.000 1.989 165 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 165 L C 2.513 179.300 176.870 -0.138 0.000 1.071 165 L CA 2.487 57.216 54.840 -0.185 0.000 0.749 165 L CB -0.937 40.854 42.059 -0.447 0.000 0.890 165 L HN 0.248 nan 8.230 nan 0.000 0.431 166 A N -0.890 121.857 122.820 -0.122 0.000 1.883 166 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 166 A C 1.972 179.523 177.584 -0.054 0.000 1.186 166 A CA 2.106 54.095 52.037 -0.079 0.000 0.624 166 A CB -0.932 18.033 19.000 -0.058 0.000 0.822 166 A HN 0.560 nan 8.150 nan 0.000 0.444 167 D N -0.254 120.119 120.400 -0.044 0.000 2.269 167 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 167 D C 1.806 178.085 176.300 -0.034 0.000 0.963 167 D CA 1.133 55.113 54.000 -0.032 0.000 0.864 167 D CB -0.237 40.548 40.800 -0.024 0.000 0.936 167 D HN 0.450 nan 8.370 nan 0.000 0.505 168 A N -0.179 122.617 122.820 -0.040 0.000 2.238 168 A HA 0.392 4.712 4.320 -0.001 0.000 0.208 168 A C 1.765 179.330 177.584 -0.032 0.000 1.177 168 A CA 0.908 52.925 52.037 -0.033 0.000 0.804 168 A CB -0.309 18.673 19.000 -0.031 0.000 0.823 168 A HN 0.214 nan 8.150 nan 0.000 0.482 169 G N -1.118 107.657 108.800 -0.041 0.000 2.147 169 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 169 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 169 G C -0.052 174.816 174.900 -0.053 0.000 1.005 169 G CA 0.440 45.514 45.100 -0.044 0.000 0.713 169 G HN 0.490 nan 8.290 nan 0.000 0.515 170 L N 1.282 122.471 121.223 -0.056 0.000 2.309 170 L HA 0.552 4.892 4.340 -0.001 0.000 0.282 170 L C -1.481 175.362 176.870 -0.045 0.000 1.036 170 L CA -2.390 52.419 54.840 -0.053 0.000 0.806 170 L CB 1.460 43.501 42.059 -0.030 0.000 1.220 170 L HN -0.058 nan 8.230 nan 0.000 0.429 171 P HA 0.299 nan 4.420 nan 0.000 0.274 171 P C 0.462 177.874 177.300 0.186 0.000 1.237 171 P CA -0.058 63.113 63.100 0.118 0.000 0.793 171 P CB 1.518 33.384 31.700 0.277 0.000 0.977 172 G N 0.998 109.825 108.800 0.046 0.000 2.977 172 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.211 172 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.211 172 G C 1.026 175.924 174.900 -0.002 0.000 0.994 172 G CA -0.321 44.801 45.100 0.037 0.000 0.795 172 G HN 0.510 nan 8.290 nan 0.000 0.518 173 N N 0.806 119.447 118.700 -0.098 0.000 2.443 173 N HA -0.045 4.695 4.740 -0.001 0.000 0.184 173 N C 2.124 177.571 175.510 -0.105 0.000 1.037 173 N CA 1.575 54.580 53.050 -0.076 0.000 0.896 173 N CB 0.070 38.504 38.487 -0.088 0.000 0.959 173 N HN 0.762 nan 8.380 nan 0.000 0.442 174 E N 0.921 121.054 120.200 -0.112 0.000 2.427 174 E HA 0.043 4.393 4.350 -0.001 0.000 0.196 174 E C 1.027 177.573 176.600 -0.090 0.000 1.028 174 E CA 0.196 56.535 56.400 -0.102 0.000 0.864 174 E CB -0.293 29.318 29.700 -0.148 0.000 0.813 174 E HN 0.271 nan 8.360 nan 0.000 0.514 175 L N 0.630 121.791 121.223 -0.103 0.000 2.461 175 L HA 0.303 4.643 4.340 -0.001 0.000 0.272 175 L C 0.578 177.479 176.870 0.052 0.000 1.197 175 L CA -0.333 54.480 54.840 -0.044 0.000 0.836 175 L CB 0.903 42.970 42.059 0.013 0.000 1.105 175 L HN 0.263 nan 8.230 nan 0.000 0.477 176 L N 1.414 122.714 121.223 0.127 0.000 2.439 176 L HA 0.286 4.625 4.340 -0.001 0.000 0.259 176 L C 0.078 177.089 176.870 0.236 0.000 1.129 176 L CA -0.685 54.323 54.840 0.280 0.000 0.803 176 L CB 0.507 42.684 42.059 0.197 0.000 1.161 176 L HN 0.344 nan 8.230 nan 0.000 0.462 177 F N 3.203 123.249 119.950 0.161 0.000 2.623 177 F HA -0.085 4.442 4.527 -0.001 0.000 0.386 177 F C 0.854 176.633 175.800 -0.034 0.000 1.068 177 F CA -0.028 57.979 58.000 0.011 0.000 1.265 177 F CB 0.126 39.122 39.000 -0.007 0.000 1.026 177 F HN 0.493 nan 8.300 nan 0.000 0.568 178 M N 3.552 122.722 119.600 -0.716 0.000 2.653 178 M HA -0.287 4.192 4.480 -0.001 0.000 0.203 178 M C -0.415 175.756 176.300 -0.215 0.000 0.502 178 M CA 0.881 55.832 55.300 -0.582 0.000 0.601 178 M CB -2.364 29.788 32.600 -0.746 0.000 2.228 178 M HN 0.756 nan 8.290 nan 0.000 0.711 179 Q N -0.930 118.803 119.800 -0.111 0.000 2.297 179 Q HA 0.834 5.173 4.340 -0.001 0.000 0.268 179 Q C 0.712 176.728 176.000 0.027 0.000 1.045 179 Q CA -0.199 55.595 55.803 -0.015 0.000 0.861 179 Q CB 2.508 31.252 28.738 0.009 0.000 1.344 179 Q HN 0.469 nan 8.270 nan 0.000 0.452 180 G N 0.623 109.491 108.800 0.113 0.000 2.690 180 G HA2 0.759 4.718 3.960 -0.001 0.000 0.291 180 G HA3 0.759 4.718 3.960 -0.001 0.000 0.291 180 G C -1.626 173.512 174.900 0.396 0.000 1.403 180 G CA -0.618 44.600 45.100 0.196 0.000 0.864 180 G HN 0.607 nan 8.290 nan 0.000 0.480 181 F N -1.712 118.312 119.950 0.122 0.000 2.817 181 F HA 0.776 5.303 4.527 -0.001 0.000 0.317 181 F C -1.424 174.515 175.800 0.232 0.000 1.168 181 F CA -1.303 56.791 58.000 0.158 0.000 0.911 181 F CB 1.560 40.609 39.000 0.081 0.000 1.337 181 F HN 0.409 nan 8.300 nan 0.000 0.464 182 E N 2.398 122.566 120.200 -0.052 0.000 2.149 182 E HA 0.254 4.604 4.350 -0.001 0.000 0.255 182 E C -2.132 174.263 176.600 -0.342 0.000 0.888 182 E CA -1.827 54.483 56.400 -0.151 0.000 0.742 182 E CB 1.709 31.433 29.700 0.041 0.000 1.164 182 E HN 0.421 nan 8.360 nan 0.000 0.422 183 P HA -0.106 nan 4.420 nan 0.000 0.229 183 P C 0.010 177.132 177.300 -0.296 0.000 1.160 183 P CA 0.795 63.617 63.100 -0.463 0.000 0.777 183 P CB 0.574 31.935 31.700 -0.565 0.000 0.814 184 Q N -0.722 118.913 119.800 -0.276 0.000 2.435 184 Q HA 0.315 4.654 4.340 -0.001 0.000 0.282 184 Q C -1.161 174.816 176.000 -0.038 0.000 1.020 184 Q CA -0.756 54.895 55.803 -0.253 0.000 0.820 184 Q CB 1.082 29.450 28.738 -0.617 0.000 1.436 184 Q HN -0.283 nan 8.270 nan 0.000 0.395 185 Q N 1.897 121.699 119.800 0.004 0.000 2.398 185 Q HA 0.022 4.362 4.340 -0.001 0.000 0.329 185 Q C -0.636 175.484 176.000 0.200 0.000 1.079 185 Q CA 2.128 57.977 55.803 0.077 0.000 1.041 185 Q CB 0.068 28.838 28.738 0.053 0.000 1.084 185 Q HN 0.656 nan 8.270 nan 0.000 0.386 186 D N 1.672 122.174 120.400 0.169 0.000 3.046 186 D HA -0.216 4.424 4.640 -0.001 0.000 0.210 186 D C -1.269 175.174 176.300 0.239 0.000 1.124 186 D CA 1.148 55.249 54.000 0.169 0.000 0.986 186 D CB -1.339 39.539 40.800 0.131 0.000 1.118 186 D HN 0.508 nan 8.370 nan 0.000 0.416 187 W N 0.012 121.314 121.300 0.004 0.000 2.570 187 W HA 0.627 5.286 4.660 -0.001 0.000 0.337 187 W C -0.165 176.392 176.519 0.063 0.000 1.067 187 W CA -0.766 56.583 57.345 0.007 0.000 1.229 187 W CB 0.839 30.260 29.460 -0.064 0.000 1.355 187 W HN -0.093 nan 8.180 nan 0.000 0.555 188 F N 4.515 124.514 119.950 0.083 0.000 2.585 188 F HA 0.636 5.163 4.527 -0.001 0.000 0.319 188 F C -1.411 174.406 175.800 0.027 0.000 1.165 188 F CA -1.729 56.279 58.000 0.012 0.000 0.949 188 F CB 0.584 39.594 39.000 0.016 0.000 1.218 188 F HN 0.162 nan 8.300 nan 0.000 0.453 189 I N 5.243 125.620 120.570 -0.322 0.000 2.465 189 I HA 0.495 4.665 4.170 -0.001 0.000 0.291 189 I C -0.556 175.416 176.117 -0.240 0.000 1.014 189 I CA -0.669 60.502 61.300 -0.215 0.000 1.093 189 I CB 2.512 40.528 38.000 0.027 0.000 1.267 189 I HN 0.702 nan 8.210 nan 0.000 0.431 190 T N 2.082 116.498 114.554 -0.229 0.000 2.893 190 T HA 0.475 4.825 4.350 -0.001 0.000 0.291 190 T C -0.403 174.304 174.700 0.012 0.000 1.028 190 T CA -0.964 61.047 62.100 -0.149 0.000 0.995 190 T CB 2.098 70.789 68.868 -0.295 0.000 1.051 190 T HN 0.593 nan 8.240 nan 0.000 0.470 191 R N 2.167 122.635 120.500 -0.053 0.000 2.565 191 R HA 0.528 4.867 4.340 -0.001 0.000 0.286 191 R C -0.335 175.861 176.300 -0.173 0.000 1.256 191 R CA -0.056 55.886 56.100 -0.264 0.000 1.238 191 R CB -0.451 29.695 30.300 -0.257 0.000 1.153 191 R HN 0.958 nan 8.270 nan 0.000 0.553 192 S N 0.689 116.311 115.700 -0.130 0.000 2.703 192 S HA 0.902 5.372 4.470 -0.001 0.000 0.273 192 S C -0.345 174.277 174.600 0.036 0.000 1.178 192 S CA -0.318 57.858 58.200 -0.040 0.000 0.838 192 S CB 1.942 65.064 63.200 -0.128 0.000 1.178 192 S HN 0.554 nan 8.310 nan 0.000 0.494 193 G N -0.462 108.398 108.800 0.101 0.000 2.356 193 G HA2 0.408 4.367 3.960 -0.001 0.000 0.281 193 G HA3 0.408 4.367 3.960 -0.001 0.000 0.281 193 G C -2.045 172.981 174.900 0.209 0.000 1.246 193 G CA -0.144 45.016 45.100 0.100 0.000 0.889 193 G HN 1.237 nan 8.290 nan 0.000 0.486 194 Y N 1.084 121.365 120.300 -0.032 0.000 2.712 194 Y HA 0.422 4.971 4.550 -0.001 0.000 0.250 194 Y C 1.603 177.476 175.900 -0.045 0.000 1.101 194 Y CA 0.506 58.594 58.100 -0.019 0.000 1.118 194 Y CB 0.424 38.851 38.460 -0.056 0.000 1.203 194 Y HN 0.755 nan 8.280 nan 0.000 0.587 195 T N -5.281 109.281 114.554 0.013 0.000 2.954 195 T HA 0.336 4.686 4.350 -0.001 0.000 0.252 195 T C 1.655 176.308 174.700 -0.079 0.000 0.983 195 T CA 0.555 62.607 62.100 -0.079 0.000 0.941 195 T CB 0.248 69.070 68.868 -0.077 0.000 1.141 195 T HN 0.533 nan 8.240 nan 0.000 0.500 196 G N 1.540 110.331 108.800 -0.016 0.000 2.179 196 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.260 196 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.260 196 G C -0.091 174.572 174.900 -0.394 0.000 0.977 196 G CA 0.336 45.271 45.100 -0.275 0.000 0.641 196 G HN 0.631 nan 8.290 nan 0.000 0.533 197 E N 0.420 120.529 120.200 -0.152 0.000 2.267 197 E HA 0.442 4.791 4.350 -0.001 0.000 0.258 197 E C 0.075 176.670 176.600 -0.008 0.000 1.074 197 E CA -0.777 55.555 56.400 -0.113 0.000 0.915 197 E CB 0.662 30.332 29.700 -0.050 0.000 1.186 197 E HN 0.204 nan 8.360 nan 0.000 0.439 198 D N -0.799 119.598 120.400 -0.005 0.000 2.378 198 D HA 0.394 5.034 4.640 -0.001 0.000 0.238 198 D C -0.061 176.234 176.300 -0.009 0.000 1.180 198 D CA 0.807 54.819 54.000 0.020 0.000 0.895 198 D CB 0.616 41.441 40.800 0.040 0.000 1.192 198 D HN 0.511 nan 8.370 nan 0.000 0.438 199 G N -0.258 108.438 108.800 -0.173 0.000 2.320 199 G HA2 0.422 4.381 3.960 -0.001 0.000 0.297 199 G HA3 0.422 4.381 3.960 -0.001 0.000 0.297 199 G C -1.756 172.832 174.900 -0.520 0.000 1.344 199 G CA -0.891 44.128 45.100 -0.135 0.000 0.851 199 G HN 0.316 nan 8.290 nan 0.000 0.567 200 F N -0.228 119.762 119.950 0.066 0.000 2.613 200 F HA 0.678 5.205 4.527 -0.001 0.000 0.314 200 F C 0.090 175.906 175.800 0.027 0.000 1.075 200 F CA -0.750 57.273 58.000 0.038 0.000 0.945 200 F CB 2.678 41.699 39.000 0.034 0.000 1.310 200 F HN 0.381 nan 8.300 nan 0.000 0.467 201 E N 2.253 122.545 120.200 0.154 0.000 2.222 201 E HA 0.638 4.988 4.350 -0.001 0.000 0.267 201 E C -1.338 175.278 176.600 0.028 0.000 0.884 201 E CA -0.671 55.771 56.400 0.070 0.000 0.764 201 E CB 2.987 32.686 29.700 -0.001 0.000 1.169 201 E HN 0.409 nan 8.360 nan 0.000 0.413 202 I N 1.928 122.517 120.570 0.033 0.000 2.447 202 I HA 0.481 4.651 4.170 -0.001 0.000 0.287 202 I C -0.572 175.516 176.117 -0.050 0.000 1.023 202 I CA -0.753 60.542 61.300 -0.007 0.000 1.083 202 I CB 1.838 39.848 38.000 0.016 0.000 1.245 202 I HN 0.454 nan 8.210 nan 0.000 0.434 203 A N 8.218 131.009 122.820 -0.049 0.000 2.318 203 A HA 0.965 5.285 4.320 -0.001 0.000 0.324 203 A C -0.685 176.771 177.584 -0.213 0.000 1.170 203 A CA -0.465 51.547 52.037 -0.040 0.000 0.810 203 A CB 1.158 20.243 19.000 0.142 0.000 1.198 203 A HN 0.792 nan 8.150 nan 0.000 0.484 204 L N -0.243 120.783 121.223 -0.329 0.000 2.568 204 L HA 0.796 5.135 4.340 -0.001 0.000 0.257 204 L C -3.157 173.524 176.870 -0.315 0.000 1.024 204 L CA -2.624 51.855 54.840 -0.602 0.000 0.854 204 L CB 1.811 43.073 42.059 -1.329 0.000 1.460 204 L HN 0.288 nan 8.230 nan 0.000 0.409 205 P HA 0.235 nan 4.420 nan 0.000 0.267 205 P C 0.822 178.076 177.300 -0.076 0.000 1.200 205 P CA 0.058 63.102 63.100 -0.093 0.000 0.772 205 P CB 0.711 32.401 31.700 -0.018 0.000 0.855 206 I N 1.541 122.097 120.570 -0.023 0.000 2.264 206 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 206 I C 2.310 178.436 176.117 0.015 0.000 1.111 206 I CA 2.028 63.331 61.300 0.006 0.000 1.382 206 I CB -0.850 37.171 38.000 0.034 0.000 1.060 206 I HN 0.528 nan 8.210 nan 0.000 0.418 207 G N -0.676 108.136 108.800 0.020 0.000 2.598 207 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 207 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 207 G C 1.390 176.314 174.900 0.039 0.000 1.131 207 G CA 0.478 45.598 45.100 0.033 0.000 0.785 207 G HN 0.441 nan 8.290 nan 0.000 0.539 208 C N 0.109 119.425 119.300 0.026 0.000 2.799 208 C HA 0.535 4.995 4.460 -0.001 0.000 0.267 208 C C 3.045 178.041 174.990 0.010 0.000 1.257 208 C CA -0.029 59.018 59.018 0.048 0.000 1.702 208 C CB -0.209 27.578 27.740 0.078 0.000 1.934 208 C HN 0.532 nan 8.230 nan 0.000 0.594 209 A N 1.048 123.857 122.820 -0.018 0.000 1.898 209 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 209 A C 2.291 179.892 177.584 0.028 0.000 1.183 209 A CA 1.039 53.060 52.037 -0.026 0.000 0.622 209 A CB -0.512 18.480 19.000 -0.013 0.000 0.824 209 A HN 0.557 nan 8.150 nan 0.000 0.444 210 R N -0.120 120.408 120.500 0.047 0.000 2.083 210 R HA -0.136 4.203 4.340 -0.001 0.000 0.237 210 R C 2.271 178.601 176.300 0.051 0.000 1.137 210 R CA 1.533 57.670 56.100 0.061 0.000 0.951 210 R CB -0.408 29.927 30.300 0.058 0.000 0.851 210 R HN 0.422 nan 8.270 nan 0.000 0.434 211 A N 1.223 124.072 122.820 0.048 0.000 1.908 211 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 211 A C 2.049 179.659 177.584 0.043 0.000 1.181 211 A CA 1.353 53.417 52.037 0.046 0.000 0.627 211 A CB -0.630 18.404 19.000 0.057 0.000 0.818 211 A HN 0.401 nan 8.150 nan 0.000 0.445 212 L N -0.176 121.078 121.223 0.053 0.000 2.017 212 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 212 L C 2.667 179.538 176.870 0.001 0.000 1.073 212 L CA 2.350 57.221 54.840 0.051 0.000 0.745 212 L CB -0.927 41.162 42.059 0.051 0.000 0.894 212 L HN 0.337 nan 8.230 nan 0.000 0.432 213 A N -0.792 122.028 122.820 0.001 0.000 1.908 213 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 213 A C 2.153 179.668 177.584 -0.115 0.000 1.181 213 A CA 1.901 53.907 52.037 -0.053 0.000 0.627 213 A CB -0.667 18.382 19.000 0.081 0.000 0.818 213 A HN 0.643 nan 8.150 nan 0.000 0.445 214 E N -0.509 119.667 120.200 -0.040 0.000 2.072 214 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 214 E C 2.088 178.647 176.600 -0.070 0.000 0.985 214 E CA 1.306 57.676 56.400 -0.050 0.000 0.801 214 E CB -0.142 29.555 29.700 -0.004 0.000 0.750 214 E HN 0.685 nan 8.360 nan 0.000 0.452 215 K N 1.118 121.492 120.400 -0.043 0.000 2.063 215 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 215 K C 2.080 178.638 176.600 -0.070 0.000 1.048 215 K CA 1.080 57.343 56.287 -0.040 0.000 0.928 215 K CB -0.044 32.452 32.500 -0.007 0.000 0.713 215 K HN 0.082 nan 8.250 nan 0.000 0.442 216 L N 0.765 121.931 121.223 -0.096 0.000 2.056 216 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 216 L C 2.410 179.168 176.870 -0.187 0.000 1.078 216 L CA 0.789 55.554 54.840 -0.125 0.000 0.749 216 L CB -0.320 41.659 42.059 -0.134 0.000 0.901 216 L HN 0.204 nan 8.230 nan 0.000 0.433 217 L N -0.226 120.832 121.223 -0.275 0.000 2.191 217 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 217 L C 2.549 179.297 176.870 -0.202 0.000 1.103 217 L CA 1.142 55.782 54.840 -0.335 0.000 0.769 217 L CB -0.884 40.919 42.059 -0.425 0.000 0.908 217 L HN 0.320 nan 8.230 nan 0.000 0.438 218 G N -1.205 107.511 108.800 -0.139 0.000 2.498 218 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 218 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 218 G C 0.601 175.453 174.900 -0.080 0.000 1.119 218 G CA 0.046 45.091 45.100 -0.092 0.000 0.766 218 G HN 0.277 nan 8.290 nan 0.000 0.552 219 D N 0.535 120.884 120.400 -0.086 0.000 2.390 219 D HA 0.094 4.733 4.640 -0.001 0.000 0.249 219 D C 1.843 178.103 176.300 -0.066 0.000 1.144 219 D CA 0.371 54.333 54.000 -0.063 0.000 0.880 219 D CB 1.333 42.101 40.800 -0.054 0.000 1.182 219 D HN 0.152 nan 8.370 nan 0.000 0.451 220 S N 3.764 119.432 115.700 -0.054 0.000 2.507 220 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 220 S C 1.453 176.019 174.600 -0.058 0.000 0.988 220 S CA 0.437 58.600 58.200 -0.061 0.000 0.944 220 S CB 0.008 63.175 63.200 -0.054 0.000 0.762 220 S HN 0.518 nan 8.310 nan 0.000 0.526 221 R N 0.353 120.835 120.500 -0.030 0.000 2.299 221 R HA 0.270 4.610 4.340 -0.001 0.000 0.197 221 R C -0.418 175.964 176.300 0.137 0.000 0.971 221 R CA 0.156 56.260 56.100 0.007 0.000 1.030 221 R CB 0.134 30.455 30.300 0.035 0.000 0.932 221 R HN 0.290 nan 8.270 nan 0.000 0.477 222 V N 1.802 121.743 119.914 0.046 0.000 2.459 222 V HA 0.249 4.368 4.120 -0.001 0.000 0.295 222 V C -0.147 175.849 176.094 -0.163 0.000 1.029 222 V CA -0.630 61.675 62.300 0.009 0.000 0.874 222 V CB 1.890 33.648 31.823 -0.108 0.000 0.985 222 V HN 0.050 nan 8.190 nan 0.000 0.438 223 E N 1.995 122.043 120.200 -0.253 0.000 2.343 223 E HA 0.342 4.691 4.350 -0.001 0.000 0.270 223 E C -1.238 175.125 176.600 -0.395 0.000 0.895 223 E CA -0.666 55.473 56.400 -0.434 0.000 0.767 223 E CB 2.166 31.472 29.700 -0.657 0.000 1.248 223 E HN 0.621 nan 8.360 nan 0.000 0.440 224 W N 0.951 121.953 121.300 -0.496 0.000 2.210 224 W HA 0.235 4.895 4.660 -0.001 0.000 0.330 224 W C 0.063 176.147 176.519 -0.726 0.000 1.334 224 W CA -0.289 56.650 57.345 -0.676 0.000 1.227 224 W CB 0.666 29.413 29.460 -1.187 0.000 1.178 224 W HN 0.048 nan 8.180 nan 0.000 0.560 225 V N 3.839 123.563 119.914 -0.317 0.000 2.495 225 V HA 0.623 4.743 4.120 -0.001 0.000 0.298 225 V C 0.639 176.726 176.094 -0.012 0.000 1.031 225 V CA -0.867 61.231 62.300 -0.336 0.000 0.871 225 V CB 1.074 32.361 31.823 -0.893 0.000 0.988 225 V HN 0.695 nan 8.190 nan 0.000 0.432 226 G N 2.153 111.074 108.800 0.200 0.000 2.547 226 G HA2 0.471 4.430 3.960 -0.001 0.000 0.291 226 G HA3 0.471 4.430 3.960 -0.001 0.000 0.291 226 G C 0.784 175.733 174.900 0.082 0.000 1.211 226 G CA -0.659 44.515 45.100 0.124 0.000 0.950 226 G HN 0.680 nan 8.290 nan 0.000 0.504 227 L N 0.273 121.485 121.223 -0.019 0.000 2.131 227 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 227 L C 3.228 180.100 176.870 0.003 0.000 1.092 227 L CA 1.388 56.209 54.840 -0.033 0.000 0.759 227 L CB -0.387 41.563 42.059 -0.181 0.000 0.903 227 L HN 0.657 nan 8.230 nan 0.000 0.435 228 A N 0.098 122.923 122.820 0.008 0.000 1.877 228 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 228 A C 2.508 180.155 177.584 0.104 0.000 1.186 228 A CA 1.809 53.869 52.037 0.039 0.000 0.620 228 A CB -0.603 18.413 19.000 0.026 0.000 0.822 228 A HN 0.411 nan 8.150 nan 0.000 0.443 229 A N -0.437 122.470 122.820 0.145 0.000 1.929 229 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 229 A C 2.203 179.943 177.584 0.261 0.000 1.176 229 A CA 1.598 53.771 52.037 0.228 0.000 0.628 229 A CB -0.502 18.628 19.000 0.217 0.000 0.816 229 A HN 0.576 nan 8.150 nan 0.000 0.444 230 R N -0.106 120.578 120.500 0.307 0.000 2.103 230 R HA -0.254 4.086 4.340 -0.001 0.000 0.242 230 R C 1.811 178.186 176.300 0.125 0.000 1.142 230 R CA 2.275 58.561 56.100 0.310 0.000 0.960 230 R CB -0.483 30.019 30.300 0.336 0.000 0.858 230 R HN 0.501 nan 8.270 nan 0.000 0.439 231 D N -0.461 119.997 120.400 0.097 0.000 2.117 231 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 231 D C 1.961 178.286 176.300 0.043 0.000 0.987 231 D CA 1.867 55.896 54.000 0.048 0.000 0.829 231 D CB 0.016 40.839 40.800 0.038 0.000 0.961 231 D HN 0.390 nan 8.370 nan 0.000 0.460 232 S N -0.475 115.295 115.700 0.116 0.000 2.383 232 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 232 S C 2.243 176.970 174.600 0.212 0.000 1.026 232 S CA 0.614 58.906 58.200 0.153 0.000 0.981 232 S CB -0.704 62.612 63.200 0.193 0.000 0.818 232 S HN 0.297 nan 8.310 nan 0.000 0.472 233 L N 1.941 123.250 121.223 0.143 0.000 1.994 233 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 233 L C 3.014 179.820 176.870 -0.106 0.000 1.071 233 L CA 1.891 56.694 54.840 -0.062 0.000 0.745 233 L CB -0.598 41.360 42.059 -0.168 0.000 0.892 233 L HN 0.404 nan 8.230 nan 0.000 0.431 234 R N 0.317 120.687 120.500 -0.216 0.000 2.096 234 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 234 R C 2.039 178.207 176.300 -0.220 0.000 1.127 234 R CA 1.526 57.378 56.100 -0.413 0.000 0.968 234 R CB -1.201 28.479 30.300 -1.034 0.000 0.861 234 R HN 0.195 nan 8.270 nan 0.000 0.440 235 L N 1.243 122.397 121.223 -0.114 0.000 2.056 235 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 235 L C 1.867 178.749 176.870 0.020 0.000 1.078 235 L CA 1.784 56.601 54.840 -0.039 0.000 0.749 235 L CB -0.633 41.401 42.059 -0.042 0.000 0.901 235 L HN 0.338 nan 8.230 nan 0.000 0.433 236 E N -0.318 119.876 120.200 -0.010 0.000 2.097 236 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 236 E C 1.938 178.580 176.600 0.070 0.000 1.000 236 E CA 1.261 57.683 56.400 0.037 0.000 0.804 236 E CB -0.286 29.442 29.700 0.047 0.000 0.740 236 E HN 0.633 nan 8.360 nan 0.000 0.454 237 A N 0.117 122.929 122.820 -0.014 0.000 2.235 237 A HA 0.167 4.487 4.320 -0.001 0.000 0.208 237 A C 1.701 179.261 177.584 -0.040 0.000 1.172 237 A CA 0.887 52.892 52.037 -0.053 0.000 0.786 237 A CB -0.397 18.550 19.000 -0.088 0.000 0.804 237 A HN 0.356 nan 8.150 nan 0.000 0.479 238 G N -1.124 107.668 108.800 -0.013 0.000 2.160 238 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.251 238 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.251 238 G C 0.002 174.902 174.900 0.001 0.000 1.008 238 G CA 0.423 45.510 45.100 -0.022 0.000 0.724 238 G HN 0.495 nan 8.290 nan 0.000 0.514 239 L N -0.077 121.134 121.223 -0.020 0.000 2.334 239 L HA 0.460 4.800 4.340 -0.001 0.000 0.277 239 L C 1.203 178.128 176.870 0.092 0.000 1.075 239 L CA -1.163 53.694 54.840 0.028 0.000 0.804 239 L CB 1.205 43.229 42.059 -0.058 0.000 1.174 239 L HN 0.170 nan 8.230 nan 0.000 0.438 240 C N 3.072 122.494 119.300 0.204 0.000 2.605 240 C HA 0.375 4.835 4.460 -0.001 0.000 0.404 240 C C 0.319 175.523 174.990 0.358 0.000 1.284 240 C CA -0.438 58.726 59.018 0.244 0.000 2.199 240 C CB 0.697 28.595 27.740 0.263 0.000 2.647 240 C HN 0.521 nan 8.230 nan 0.000 0.604 241 L N 3.981 125.386 121.223 0.303 0.000 2.319 241 L HA 0.388 4.728 4.340 -0.001 0.000 0.281 241 L C 0.108 177.146 176.870 0.281 0.000 1.005 241 L CA 0.117 55.168 54.840 0.352 0.000 0.828 241 L CB 0.253 42.513 42.059 0.336 0.000 1.227 241 L HN 0.725 nan 8.230 nan 0.000 0.415 242 H N 4.524 123.721 119.070 0.212 0.000 2.848 242 H HA 0.338 4.894 4.556 -0.001 0.000 0.341 242 H C 1.001 176.414 175.328 0.142 0.000 1.060 242 H CA 1.574 57.715 56.048 0.155 0.000 1.444 242 H CB 1.030 30.860 29.762 0.113 0.000 1.446 242 H HN 0.943 nan 8.280 nan 0.000 0.583 243 G N 4.362 113.039 108.800 -0.205 0.000 2.234 243 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.235 243 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.235 243 G C 0.793 175.702 174.900 0.015 0.000 0.997 243 G CA 0.513 45.595 45.100 -0.030 0.000 0.623 243 G HN 0.587 nan 8.290 nan 0.000 0.514 244 N N 0.268 118.999 118.700 0.051 0.000 2.804 244 N HA 0.190 4.930 4.740 -0.001 0.000 0.233 244 N C 1.286 176.851 175.510 0.093 0.000 1.020 244 N CA 0.982 54.085 53.050 0.087 0.000 1.164 244 N CB -0.012 38.556 38.487 0.134 0.000 1.571 244 N HN 0.161 nan 8.380 nan 0.000 0.551 245 D N 0.578 121.051 120.400 0.121 0.000 2.305 245 D HA 0.117 4.757 4.640 -0.001 0.000 0.206 245 D C 0.434 176.862 176.300 0.214 0.000 0.974 245 D CA 0.492 54.600 54.000 0.181 0.000 0.871 245 D CB 0.922 41.806 40.800 0.140 0.000 0.947 245 D HN 0.412 nan 8.370 nan 0.000 0.516 246 I N -1.374 119.233 120.570 0.061 0.000 2.730 246 I HA 0.579 4.748 4.170 -0.001 0.000 0.298 246 I C -0.524 175.381 176.117 -0.353 0.000 1.089 246 I CA -0.794 60.492 61.300 -0.023 0.000 1.041 246 I CB 2.677 40.727 38.000 0.085 0.000 1.235 246 I HN -0.250 nan 8.210 nan 0.000 0.423 247 T N 0.324 114.712 114.554 -0.277 0.000 2.762 247 T HA 0.525 4.875 4.350 -0.001 0.000 0.301 247 T C -2.690 171.972 174.700 -0.063 0.000 1.299 247 T CA -1.550 60.366 62.100 -0.306 0.000 1.005 247 T CB 1.665 70.420 68.868 -0.188 0.000 1.377 247 T HN 0.382 nan 8.240 nan 0.000 0.504 248 P HA 0.106 nan 4.420 nan 0.000 0.231 248 P C 0.455 177.750 177.300 -0.009 0.000 1.158 248 P CA 0.678 63.804 63.100 0.042 0.000 0.763 248 P CB -0.020 31.714 31.700 0.056 0.000 0.805 249 D N -1.518 118.852 120.400 -0.050 0.000 2.339 249 D HA 0.013 4.653 4.640 -0.001 0.000 0.217 249 D C 0.534 176.767 176.300 -0.111 0.000 1.050 249 D CA 0.773 54.727 54.000 -0.077 0.000 0.856 249 D CB 0.047 40.791 40.800 -0.093 0.000 0.922 249 D HN 0.237 nan 8.370 nan 0.000 0.518 250 T N -0.701 113.789 114.554 -0.107 0.000 2.786 250 T HA 0.425 4.774 4.350 -0.001 0.000 0.283 250 T C 0.427 175.086 174.700 -0.069 0.000 0.992 250 T CA -0.835 61.199 62.100 -0.110 0.000 0.954 250 T CB 1.858 70.666 68.868 -0.099 0.000 0.934 250 T HN -0.071 nan 8.240 nan 0.000 0.440 251 T N 1.149 115.662 114.554 -0.069 0.000 2.788 251 T HA 0.353 4.702 4.350 -0.001 0.000 0.287 251 T C -1.778 172.850 174.700 -0.120 0.000 1.007 251 T CA -1.607 60.441 62.100 -0.088 0.000 1.005 251 T CB 0.351 69.165 68.868 -0.090 0.000 1.012 251 T HN 0.260 nan 8.240 nan 0.000 0.530 252 P HA 0.049 nan 4.420 nan 0.000 0.222 252 P C 1.176 178.409 177.300 -0.111 0.000 1.147 252 P CA 0.402 63.378 63.100 -0.206 0.000 0.790 252 P CB -0.161 31.412 31.700 -0.211 0.000 0.780 253 I N -0.019 120.453 120.570 -0.163 0.000 2.163 253 I HA -0.199 3.971 4.170 -0.001 0.000 0.240 253 I C 1.824 177.926 176.117 -0.024 0.000 1.081 253 I CA 1.679 62.904 61.300 -0.125 0.000 1.353 253 I CB -1.240 36.647 38.000 -0.188 0.000 1.054 253 I HN -0.086 nan 8.210 nan 0.000 0.407 254 D N 0.926 121.327 120.400 0.002 0.000 2.117 254 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 254 D C 2.108 178.524 176.300 0.194 0.000 0.987 254 D CA 1.680 55.743 54.000 0.106 0.000 0.829 254 D CB -0.283 40.574 40.800 0.094 0.000 0.961 254 D HN 0.389 nan 8.370 nan 0.000 0.460 255 A N 0.328 123.235 122.820 0.144 0.000 2.235 255 A HA 0.399 4.719 4.320 -0.001 0.000 0.208 255 A C 1.248 178.884 177.584 0.087 0.000 1.172 255 A CA 0.914 53.036 52.037 0.143 0.000 0.786 255 A CB -0.297 18.779 19.000 0.127 0.000 0.804 255 A HN 0.247 nan 8.150 nan 0.000 0.479 256 A N -1.279 121.587 122.820 0.076 0.000 2.610 256 A HA -0.148 4.172 4.320 -0.001 0.000 0.299 256 A C 0.545 178.238 177.584 0.182 0.000 1.487 256 A CA 1.256 53.361 52.037 0.114 0.000 0.743 256 A CB -2.155 16.909 19.000 0.105 0.000 1.070 256 A HN 0.748 nan 8.150 nan 0.000 0.439 257 L N -0.545 120.711 121.223 0.056 0.000 3.184 257 L HA 0.086 4.426 4.340 -0.001 0.000 0.283 257 L C 2.149 178.861 176.870 -0.264 0.000 1.218 257 L CA 0.642 55.376 54.840 -0.176 0.000 1.028 257 L CB 0.195 42.263 42.059 0.015 0.000 1.400 257 L HN 0.738 nan 8.230 nan 0.000 0.591 258 T N -3.011 111.540 114.554 -0.005 0.000 3.007 258 T HA -0.189 4.160 4.350 -0.001 0.000 0.270 258 T C 1.705 176.499 174.700 0.156 0.000 1.107 258 T CA 0.550 62.746 62.100 0.161 0.000 1.118 258 T CB -0.380 68.573 68.868 0.142 0.000 0.889 258 T HN 0.617 nan 8.240 nan 0.000 0.506 259 W N 1.903 123.323 121.300 0.200 0.000 2.341 259 W HA 0.041 4.701 4.660 -0.001 0.000 0.283 259 W C 1.898 178.494 176.519 0.129 0.000 1.215 259 W CA 0.432 57.860 57.345 0.139 0.000 1.211 259 W CB -1.058 28.461 29.460 0.098 0.000 1.131 259 W HN 0.389 nan 8.180 nan 0.000 0.552 260 A N 1.117 123.760 122.820 -0.296 0.000 2.168 260 A HA 0.167 4.487 4.320 -0.001 0.000 0.215 260 A C 0.845 178.318 177.584 -0.185 0.000 1.152 260 A CA 0.906 52.755 52.037 -0.314 0.000 0.716 260 A CB -0.541 18.020 19.000 -0.733 0.000 0.794 260 A HN 0.055 nan 8.150 nan 0.000 0.465 261 V N 1.976 121.848 119.914 -0.071 0.000 2.304 261 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 261 V C -2.590 173.517 176.094 0.022 0.000 1.018 261 V CA -1.889 60.337 62.300 -0.124 0.000 0.814 261 V CB 1.083 32.767 31.823 -0.233 0.000 1.021 261 V HN 0.144 nan 8.190 nan 0.000 0.440 262 P HA 0.262 nan 4.420 nan 0.000 0.270 262 P C 1.114 178.457 177.300 0.072 0.000 1.223 262 P CA -0.003 63.134 63.100 0.062 0.000 0.785 262 P CB 0.712 32.437 31.700 0.042 0.000 0.923 263 K N 2.364 122.815 120.400 0.086 0.000 2.074 263 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 263 K C 1.537 178.183 176.600 0.076 0.000 1.048 263 K CA 2.323 58.664 56.287 0.089 0.000 0.926 263 K CB -1.930 30.617 32.500 0.077 0.000 0.713 263 K HN 0.802 nan 8.250 nan 0.000 0.444 264 N N 0.672 119.407 118.700 0.059 0.000 2.223 264 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 264 N C 1.746 177.291 175.510 0.058 0.000 1.016 264 N CA 1.928 55.008 53.050 0.051 0.000 0.863 264 N CB -0.413 38.098 38.487 0.039 0.000 0.983 264 N HN 0.278 nan 8.380 nan 0.000 0.429 265 V N 1.335 121.283 119.914 0.056 0.000 2.453 265 V HA -0.074 4.045 4.120 -0.001 0.000 0.247 265 V C 2.721 178.911 176.094 0.160 0.000 1.048 265 V CA 1.281 63.628 62.300 0.077 0.000 1.049 265 V CB -0.566 31.250 31.823 -0.011 0.000 0.672 265 V HN 0.274 nan 8.190 nan 0.000 0.457 266 R N 0.068 120.657 120.500 0.148 0.000 2.081 266 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 266 R C 2.291 178.663 176.300 0.121 0.000 1.131 266 R CA 1.676 57.891 56.100 0.192 0.000 0.960 266 R CB -0.255 30.174 30.300 0.214 0.000 0.856 266 R HN 0.611 nan 8.270 nan 0.000 0.436 267 E N 0.455 120.710 120.200 0.091 0.000 2.107 267 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 267 E C 1.885 178.508 176.600 0.039 0.000 0.982 267 E CA 0.886 57.322 56.400 0.060 0.000 0.809 267 E CB 0.109 29.842 29.700 0.054 0.000 0.756 267 E HN 0.237 nan 8.360 nan 0.000 0.459 268 K N 0.086 120.513 120.400 0.045 0.000 2.097 268 K HA -0.006 4.313 4.320 -0.001 0.000 0.205 268 K C 0.888 177.485 176.600 -0.004 0.000 1.050 268 K CA 0.692 56.997 56.287 0.030 0.000 0.938 268 K CB 0.026 32.554 32.500 0.047 0.000 0.718 268 K HN 0.113 nan 8.250 nan 0.000 0.442 269 A N 1.706 124.510 122.820 -0.027 0.000 2.791 269 A HA -0.247 4.072 4.320 -0.001 0.000 0.292 269 A C 1.056 178.495 177.584 -0.240 0.000 1.487 269 A CA 1.468 53.376 52.037 -0.214 0.000 0.760 269 A CB -2.181 16.721 19.000 -0.164 0.000 1.031 269 A HN 0.672 nan 8.150 nan 0.000 0.503 270 Q N -0.640 119.102 119.800 -0.096 0.000 2.356 270 Q HA 0.413 4.753 4.340 -0.001 0.000 0.205 270 Q C 0.569 176.619 176.000 0.083 0.000 0.901 270 Q CA 0.227 56.037 55.803 0.011 0.000 0.938 270 Q CB -0.107 28.684 28.738 0.087 0.000 1.081 270 Q HN 1.260 nan 8.270 nan 0.000 0.517 271 F N -0.657 119.282 119.950 -0.018 0.000 2.382 271 F HA 0.386 4.913 4.527 -0.001 0.000 0.331 271 F C -0.068 175.665 175.800 -0.111 0.000 1.121 271 F CA -1.915 56.029 58.000 -0.093 0.000 1.183 271 F CB 0.258 39.155 39.000 -0.173 0.000 1.207 271 F HN -0.091 nan 8.300 nan 0.000 0.555 272 Y N 2.161 122.349 120.300 -0.186 0.000 2.650 272 Y HA 0.329 4.879 4.550 -0.001 0.000 0.331 272 Y C 1.200 177.107 175.900 0.011 0.000 1.165 272 Y CA 1.216 59.183 58.100 -0.222 0.000 1.473 272 Y CB 0.438 38.630 38.460 -0.447 0.000 1.224 272 Y HN 1.071 nan 8.280 nan 0.000 0.533 273 G N 2.936 111.638 108.800 -0.163 0.000 2.175 273 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.244 273 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.244 273 G C 1.076 175.974 174.900 -0.002 0.000 0.982 273 G CA 0.287 45.403 45.100 0.026 0.000 0.641 273 G HN 1.177 nan 8.290 nan 0.000 0.527 274 A N 0.501 123.083 122.820 -0.397 0.000 1.908 274 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 274 A C 2.110 179.583 177.584 -0.185 0.000 1.181 274 A CA 2.639 54.249 52.037 -0.712 0.000 0.627 274 A CB -0.451 17.788 19.000 -1.268 0.000 0.818 274 A HN 0.737 nan 8.150 nan 0.000 0.445 275 K N -0.336 119.968 120.400 -0.159 0.000 2.002 275 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 275 K C 2.150 178.751 176.600 0.002 0.000 1.048 275 K CA 1.416 57.661 56.287 -0.071 0.000 0.930 275 K CB -0.396 32.054 32.500 -0.082 0.000 0.714 275 K HN 0.331 nan 8.250 nan 0.000 0.438 276 A N 0.603 123.432 122.820 0.015 0.000 1.933 276 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 276 A C 2.027 179.670 177.584 0.098 0.000 1.175 276 A CA 1.335 53.397 52.037 0.043 0.000 0.628 276 A CB -0.828 18.193 19.000 0.036 0.000 0.814 276 A HN 0.553 nan 8.150 nan 0.000 0.444 277 F N 0.568 120.536 119.950 0.031 0.000 2.102 277 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 277 F C 1.958 177.796 175.800 0.063 0.000 1.105 277 F CA 1.890 59.941 58.000 0.086 0.000 1.239 277 F CB -0.193 38.956 39.000 0.248 0.000 0.991 277 F HN 0.148 nan 8.300 nan 0.000 0.474 278 L N -0.008 121.389 121.223 0.290 0.000 2.046 278 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 278 L C 2.382 179.271 176.870 0.033 0.000 1.077 278 L CA 1.781 56.718 54.840 0.161 0.000 0.747 278 L CB -0.796 41.341 42.059 0.130 0.000 0.896 278 L HN 0.190 nan 8.230 nan 0.000 0.432 279 E N -0.704 119.506 120.200 0.018 0.000 2.110 279 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 279 E C 2.353 178.930 176.600 -0.038 0.000 0.988 279 E CA 1.364 57.759 56.400 -0.009 0.000 0.804 279 E CB -0.047 29.649 29.700 -0.007 0.000 0.745 279 E HN 0.252 nan 8.360 nan 0.000 0.458 280 S N 0.249 115.907 115.700 -0.070 0.000 2.383 280 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 280 S C 1.856 176.377 174.600 -0.132 0.000 1.026 280 S CA 0.539 58.676 58.200 -0.106 0.000 0.981 280 S CB -0.067 63.043 63.200 -0.150 0.000 0.818 280 S HN 0.103 nan 8.310 nan 0.000 0.472 281 L N 1.732 122.850 121.223 -0.176 0.000 2.046 281 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 281 L C 2.603 179.438 176.870 -0.058 0.000 1.077 281 L CA 1.744 56.496 54.840 -0.148 0.000 0.747 281 L CB -0.832 41.141 42.059 -0.144 0.000 0.896 281 L HN 0.290 nan 8.230 nan 0.000 0.432 282 Q N -0.262 119.516 119.800 -0.036 0.000 2.046 282 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 282 Q C 2.397 178.388 176.000 -0.016 0.000 0.975 282 Q CA 2.182 57.977 55.803 -0.014 0.000 0.836 282 Q CB -0.336 28.399 28.738 -0.005 0.000 0.896 282 Q HN 0.601 nan 8.270 nan 0.000 0.428 283 K N 0.620 121.007 120.400 -0.022 0.000 2.283 283 K HA 0.083 4.402 4.320 -0.001 0.000 0.202 283 K C 0.998 177.588 176.600 -0.016 0.000 1.048 283 K CA 1.282 57.559 56.287 -0.017 0.000 0.948 283 K CB -0.974 31.515 32.500 -0.018 0.000 0.742 283 K HN 0.575 nan 8.250 nan 0.000 0.458 284 G N -0.044 108.741 108.800 -0.026 0.000 2.781 284 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.683 284 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.683 284 G C -2.812 172.079 174.900 -0.016 0.000 1.390 284 G CA -0.365 44.724 45.100 -0.018 0.000 0.850 284 G HN 0.421 nan 8.290 nan 0.000 0.557 285 P HA 0.294 nan 4.420 nan 0.000 0.271 285 P C 0.993 178.306 177.300 0.022 0.000 1.218 285 P CA 0.413 63.520 63.100 0.010 0.000 0.780 285 P CB 1.346 33.068 31.700 0.036 0.000 0.901 286 S N 2.359 118.068 115.700 0.015 0.000 2.501 286 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 286 S C 0.684 175.304 174.600 0.034 0.000 0.997 286 S CA -0.105 58.103 58.200 0.014 0.000 0.919 286 S CB -0.271 62.921 63.200 -0.013 0.000 0.778 286 S HN 0.665 nan 8.310 nan 0.000 0.523 287 R N -1.530 119.011 120.500 0.068 0.000 2.728 287 R HA 0.678 5.017 4.340 -0.001 0.000 0.274 287 R C -2.018 174.425 176.300 0.237 0.000 1.030 287 R CA -1.001 55.181 56.100 0.138 0.000 0.876 287 R CB 0.447 30.811 30.300 0.108 0.000 1.259 287 R HN 0.121 nan 8.270 nan 0.000 0.468 288 C N 0.864 120.326 119.300 0.269 0.000 2.431 288 C HA 0.517 4.977 4.460 -0.001 0.000 0.321 288 C C -0.041 174.890 174.990 -0.098 0.000 1.202 288 C CA -0.725 58.373 59.018 0.132 0.000 1.398 288 C CB 1.428 29.210 27.740 0.069 0.000 2.047 288 C HN 0.815 nan 8.230 nan 0.000 0.465 289 R N 2.283 122.584 120.500 -0.333 0.000 2.316 289 R HA 0.545 4.885 4.340 -0.001 0.000 0.314 289 R C -0.347 175.778 176.300 -0.292 0.000 1.069 289 R CA 0.116 55.808 56.100 -0.681 0.000 0.959 289 R CB 0.407 30.381 30.300 -0.543 0.000 0.987 289 R HN 0.776 nan 8.270 nan 0.000 0.446 290 V N 1.278 121.035 119.914 -0.262 0.000 2.962 290 V HA 0.749 4.868 4.120 -0.001 0.000 0.313 290 V C 0.218 176.247 176.094 -0.108 0.000 1.099 290 V CA -0.856 61.361 62.300 -0.137 0.000 0.971 290 V CB 1.743 33.523 31.823 -0.072 0.000 1.028 290 V HN 0.807 nan 8.190 nan 0.000 0.430 291 G N 2.032 110.770 108.800 -0.103 0.000 2.483 291 G HA2 0.565 4.525 3.960 -0.001 0.000 0.248 291 G HA3 0.565 4.525 3.960 -0.001 0.000 0.248 291 G C -0.865 174.057 174.900 0.037 0.000 1.248 291 G CA -0.498 44.553 45.100 -0.082 0.000 0.838 291 G HN 0.892 nan 8.290 nan 0.000 0.566 292 L N 0.772 122.095 121.223 0.166 0.000 2.436 292 L HA 0.468 4.807 4.340 -0.001 0.000 0.268 292 L C -0.060 176.921 176.870 0.185 0.000 0.974 292 L CA -0.780 54.144 54.840 0.140 0.000 0.826 292 L CB 2.642 44.737 42.059 0.059 0.000 1.291 292 L HN 0.467 nan 8.230 nan 0.000 0.406 293 K N 4.355 124.849 120.400 0.156 0.000 2.389 293 K HA 0.470 4.790 4.320 -0.001 0.000 0.261 293 K C -2.604 174.040 176.600 0.073 0.000 1.014 293 K CA -1.680 54.672 56.287 0.109 0.000 0.920 293 K CB 1.550 34.170 32.500 0.200 0.000 1.149 293 K HN 0.134 nan 8.250 nan 0.000 0.444 294 P HA -0.023 nan 4.420 nan 0.000 0.268 294 P C -1.019 176.314 177.300 0.055 0.000 1.204 294 P CA 0.074 63.196 63.100 0.036 0.000 0.768 294 P CB 0.562 32.278 31.700 0.026 0.000 0.842 295 Q N 1.375 121.206 119.800 0.052 0.000 3.150 295 Q HA 0.323 4.662 4.340 -0.001 0.000 0.297 295 Q C 0.043 176.078 176.000 0.058 0.000 1.382 295 Q CA 0.039 55.877 55.803 0.059 0.000 1.059 295 Q CB 0.153 28.924 28.738 0.056 0.000 1.559 295 Q HN 0.396 nan 8.270 nan 0.000 0.548 296 T N -1.740 112.848 114.554 0.057 0.000 2.831 296 T HA 0.257 4.607 4.350 -0.001 0.000 0.333 296 T C -0.248 174.489 174.700 0.062 0.000 1.684 296 T CA -0.556 61.577 62.100 0.054 0.000 1.049 296 T CB 1.264 70.164 68.868 0.053 0.000 1.518 296 T HN 0.399 nan 8.240 nan 0.000 0.491 297 R N 0.271 120.807 120.500 0.059 0.000 2.246 297 R HA 0.226 4.565 4.340 -0.001 0.000 0.199 297 R C 0.327 176.680 176.300 0.088 0.000 0.984 297 R CA 0.231 56.379 56.100 0.080 0.000 1.015 297 R CB 0.233 30.563 30.300 0.050 0.000 0.930 297 R HN 0.420 nan 8.270 nan 0.000 0.475 298 Q N 1.158 120.993 119.800 0.058 0.000 2.279 298 Q HA 0.266 4.605 4.340 -0.001 0.000 0.256 298 Q C -2.326 173.712 176.000 0.064 0.000 0.937 298 Q CA -2.462 53.369 55.803 0.047 0.000 0.933 298 Q CB 0.960 29.714 28.738 0.025 0.000 1.189 298 Q HN -0.050 nan 8.270 nan 0.000 0.417 299 P HA 0.092 nan 4.420 nan 0.000 0.268 299 P C -0.290 177.036 177.300 0.043 0.000 1.208 299 P CA 0.248 63.387 63.100 0.065 0.000 0.777 299 P CB 0.567 32.312 31.700 0.076 0.000 0.875 300 I N 3.044 123.634 120.570 0.033 0.000 2.377 300 I HA 0.307 4.476 4.170 -0.001 0.000 0.293 300 I C 0.845 176.979 176.117 0.028 0.000 0.987 300 I CA -0.841 60.479 61.300 0.034 0.000 1.185 300 I CB 1.077 39.098 38.000 0.034 0.000 1.341 300 I HN 0.149 nan 8.210 nan 0.000 0.455 301 R N 3.969 124.490 120.500 0.035 0.000 2.596 301 R HA 0.613 4.952 4.340 -0.001 0.000 0.267 301 R C -0.220 176.103 176.300 0.039 0.000 1.026 301 R CA -0.945 55.177 56.100 0.036 0.000 1.087 301 R CB 0.929 31.253 30.300 0.040 0.000 1.132 301 R HN 0.694 nan 8.270 nan 0.000 0.531 302 A N 0.279 123.126 122.820 0.044 0.000 2.587 302 A HA 0.326 4.645 4.320 -0.001 0.000 0.235 302 A C 1.302 178.913 177.584 0.044 0.000 1.044 302 A CA 1.239 53.306 52.037 0.050 0.000 0.754 302 A CB -0.646 18.392 19.000 0.064 0.000 0.968 302 A HN 0.941 nan 8.150 nan 0.000 0.509 303 G N 0.807 109.629 108.800 0.038 0.000 2.217 303 G HA2 0.151 4.111 3.960 -0.001 0.000 0.246 303 G HA3 0.151 4.111 3.960 -0.001 0.000 0.246 303 G C 0.691 175.604 174.900 0.021 0.000 0.990 303 G CA 0.484 45.601 45.100 0.028 0.000 0.627 303 G HN 2.359 nan 8.290 nan 0.000 0.522 304 A N 0.568 123.405 122.820 0.028 0.000 2.548 304 A HA 0.524 4.844 4.320 -0.001 0.000 0.247 304 A C 0.847 178.429 177.584 -0.004 0.000 1.067 304 A CA 0.780 52.837 52.037 0.034 0.000 0.757 304 A CB 0.426 19.453 19.000 0.045 0.000 0.996 304 A HN 1.238 nan 8.150 nan 0.000 0.504 305 V N 4.324 124.229 119.914 -0.016 0.000 2.583 305 V HA 0.225 4.344 4.120 -0.001 0.000 0.287 305 V C 0.411 176.330 176.094 -0.292 0.000 1.051 305 V CA -0.029 62.160 62.300 -0.185 0.000 1.010 305 V CB 0.937 32.616 31.823 -0.241 0.000 0.988 305 V HN 0.688 nan 8.190 nan 0.000 0.478 306 L N 5.016 125.990 121.223 -0.415 0.000 2.307 306 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 306 L C -0.808 175.713 176.870 -0.581 0.000 1.023 306 L CA -0.137 54.510 54.840 -0.320 0.000 0.810 306 L CB 1.320 43.263 42.059 -0.194 0.000 1.231 306 L HN 0.468 nan 8.230 nan 0.000 0.423 307 F N 0.044 119.994 119.950 0.001 0.000 2.556 307 F HA 0.360 4.886 4.527 -0.001 0.000 0.327 307 F C 0.383 176.218 175.800 0.058 0.000 1.059 307 F CA -0.978 57.026 58.000 0.006 0.000 0.953 307 F CB 1.298 40.340 39.000 0.071 0.000 1.227 307 F HN 0.493 nan 8.300 nan 0.000 0.478 308 D N -0.325 120.189 120.400 0.190 0.000 2.447 308 D HA 0.035 4.675 4.640 -0.001 0.000 0.265 308 D C 0.703 177.234 176.300 0.386 0.000 1.250 308 D CA -0.456 53.714 54.000 0.284 0.000 1.046 308 D CB 0.147 41.102 40.800 0.257 0.000 1.095 308 D HN 0.482 nan 8.370 nan 0.000 0.555 309 N N -0.840 118.090 118.700 0.384 0.000 2.571 309 N HA -0.154 4.586 4.740 -0.001 0.000 0.189 309 N C 0.254 175.745 175.510 -0.032 0.000 1.154 309 N CA 0.677 53.766 53.050 0.064 0.000 0.907 309 N CB -0.306 38.290 38.487 0.181 0.000 0.977 309 N HN 0.639 nan 8.380 nan 0.000 0.449 310 E N -1.183 119.055 120.200 0.064 0.000 2.538 310 E HA 0.228 4.577 4.350 -0.001 0.000 0.207 310 E C 0.288 176.895 176.600 0.011 0.000 1.002 310 E CA 0.097 56.512 56.400 0.025 0.000 0.952 310 E CB 0.319 30.061 29.700 0.070 0.000 1.031 310 E HN 0.449 nan 8.360 nan 0.000 0.476 311 G N 2.038 110.853 108.800 0.025 0.000 2.157 311 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.248 311 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.248 311 G C -0.179 174.834 174.900 0.188 0.000 0.979 311 G CA -0.106 44.992 45.100 -0.003 0.000 0.650 311 G HN 0.287 nan 8.290 nan 0.000 0.529 312 N N 0.384 119.208 118.700 0.207 0.000 2.497 312 N HA 0.412 5.151 4.740 -0.001 0.000 0.271 312 N C 0.477 176.112 175.510 0.209 0.000 1.142 312 N CA -0.509 52.654 53.050 0.188 0.000 0.965 312 N CB 0.637 39.187 38.487 0.106 0.000 1.077 312 N HN 0.350 nan 8.380 nan 0.000 0.462 313 R N 2.644 123.224 120.500 0.134 0.000 2.522 313 R HA 0.056 4.396 4.340 -0.001 0.000 0.284 313 R C 0.563 176.722 176.300 -0.236 0.000 1.032 313 R CA 0.304 56.284 56.100 -0.200 0.000 1.049 313 R CB 0.186 30.372 30.300 -0.190 0.000 0.956 313 R HN 0.817 nan 8.270 nan 0.000 0.422 314 I N 0.228 120.580 120.570 -0.363 0.000 4.526 314 I HA 0.471 4.641 4.170 -0.001 0.000 0.330 314 I C 0.484 176.423 176.117 -0.297 0.000 1.323 314 I CA -0.097 60.969 61.300 -0.390 0.000 1.218 314 I CB 1.153 38.715 38.000 -0.729 0.000 1.233 314 I HN 0.692 nan 8.210 nan 0.000 0.430 315 G N 0.733 109.364 108.800 -0.281 0.000 2.364 315 G HA2 0.496 4.456 3.960 -0.001 0.000 0.286 315 G HA3 0.496 4.456 3.960 -0.001 0.000 0.286 315 G C -1.894 172.910 174.900 -0.160 0.000 1.241 315 G CA 0.078 45.080 45.100 -0.163 0.000 0.887 315 G HN 0.127 nan 8.290 nan 0.000 0.484 316 V N -0.770 119.106 119.914 -0.063 0.000 3.077 316 V HA 0.565 4.685 4.120 -0.001 0.000 0.299 316 V C -0.869 175.235 176.094 0.018 0.000 1.276 316 V CA -0.638 61.638 62.300 -0.042 0.000 0.993 316 V CB 1.973 33.779 31.823 -0.028 0.000 1.076 316 V HN 0.955 nan 8.190 nan 0.000 0.434 317 V N 5.321 125.241 119.914 0.010 0.000 2.508 317 V HA 0.252 4.371 4.120 -0.001 0.000 0.281 317 V C 1.519 177.644 176.094 0.053 0.000 1.041 317 V CA 0.923 63.240 62.300 0.029 0.000 1.016 317 V CB 1.050 32.886 31.823 0.022 0.000 0.984 317 V HN 1.121 nan 8.190 nan 0.000 0.478 318 T N 0.478 115.077 114.554 0.074 0.000 3.040 318 T HA 0.158 4.507 4.350 -0.001 0.000 0.252 318 T C 0.655 175.402 174.700 0.078 0.000 1.064 318 T CA 0.150 62.306 62.100 0.095 0.000 1.110 318 T CB 0.297 69.256 68.868 0.152 0.000 0.921 318 T HN 0.510 nan 8.240 nan 0.000 0.480 319 S N -0.574 115.162 115.700 0.060 0.000 2.536 319 S HA 0.737 5.207 4.470 -0.001 0.000 0.271 319 S C -0.558 174.058 174.600 0.027 0.000 1.134 319 S CA -0.644 57.588 58.200 0.054 0.000 0.897 319 S CB 2.087 65.323 63.200 0.060 0.000 1.094 319 S HN 0.840 nan 8.310 nan 0.000 0.473 320 G N 0.007 108.818 108.800 0.018 0.000 2.733 320 G HA2 0.727 4.687 3.960 -0.001 0.000 0.297 320 G HA3 0.727 4.687 3.960 -0.001 0.000 0.297 320 G C -0.707 174.188 174.900 -0.007 0.000 1.452 320 G CA -0.012 45.082 45.100 -0.010 0.000 0.940 320 G HN 1.049 nan 8.290 nan 0.000 0.547 321 G N -0.721 108.057 108.800 -0.036 0.000 2.488 321 G HA2 0.567 4.527 3.960 -0.001 0.000 0.301 321 G HA3 0.567 4.527 3.960 -0.001 0.000 0.301 321 G C -1.761 173.142 174.900 0.005 0.000 1.339 321 G CA -0.819 44.285 45.100 0.007 0.000 0.803 321 G HN 1.027 nan 8.290 nan 0.000 0.482 322 F N 1.613 121.511 119.950 -0.088 0.000 2.438 322 F HA 0.588 5.115 4.527 -0.001 0.000 0.356 322 F C 0.759 176.468 175.800 -0.151 0.000 1.099 322 F CA -0.026 57.911 58.000 -0.105 0.000 1.185 322 F CB 1.242 40.193 39.000 -0.082 0.000 1.115 322 F HN 0.522 nan 8.300 nan 0.000 0.526 323 G N 7.079 115.416 108.800 -0.772 0.000 2.428 323 G HA2 0.387 4.346 3.960 -0.001 0.000 0.320 323 G HA3 0.387 4.346 3.960 -0.001 0.000 0.320 323 G C -2.374 172.023 174.900 -0.839 0.000 1.098 323 G CA -1.389 43.328 45.100 -0.638 0.000 0.984 323 G HN 0.517 nan 8.290 nan 0.000 0.444 324 P HA -0.065 nan 4.420 nan 0.000 0.221 324 P C 1.939 179.114 177.300 -0.208 0.000 1.150 324 P CA 0.844 63.725 63.100 -0.364 0.000 0.800 324 P CB 0.543 32.100 31.700 -0.239 0.000 0.787 325 S N -1.175 114.438 115.700 -0.145 0.000 2.377 325 S HA -0.064 4.406 4.470 -0.001 0.000 0.223 325 S C 1.530 176.137 174.600 0.012 0.000 1.030 325 S CA 0.568 58.791 58.200 0.038 0.000 0.970 325 S CB -1.105 62.204 63.200 0.181 0.000 0.830 325 S HN 0.093 nan 8.310 nan 0.000 0.473 326 F N 2.495 122.326 119.950 -0.199 0.000 2.365 326 F HA -0.003 4.524 4.527 -0.001 0.000 0.300 326 F C 0.615 176.271 175.800 -0.240 0.000 1.090 326 F CA 0.949 58.824 58.000 -0.209 0.000 1.408 326 F CB -0.318 38.495 39.000 -0.311 0.000 1.060 326 F HN 0.129 nan 8.300 nan 0.000 0.534 327 D N 0.039 120.247 120.400 -0.320 0.000 2.699 327 D HA -0.069 4.570 4.640 -0.001 0.000 0.239 327 D C -0.198 175.899 176.300 -0.340 0.000 1.136 327 D CA 1.195 55.010 54.000 -0.309 0.000 0.668 327 D CB -1.154 39.546 40.800 -0.167 0.000 1.060 327 D HN 0.718 nan 8.370 nan 0.000 0.429 328 G N -1.419 107.051 108.800 -0.551 0.000 2.349 328 G HA2 0.483 4.443 3.960 -0.001 0.000 0.294 328 G HA3 0.483 4.443 3.960 -0.001 0.000 0.294 328 G C -3.194 171.524 174.900 -0.303 0.000 1.380 328 G CA -0.778 44.166 45.100 -0.261 0.000 0.811 328 G HN 0.024 nan 8.290 nan 0.000 0.519 329 P HA 0.367 nan 4.420 nan 0.000 0.265 329 P C 0.072 177.192 177.300 -0.299 0.000 1.193 329 P CA -0.066 62.979 63.100 -0.092 0.000 0.765 329 P CB 1.126 32.837 31.700 0.018 0.000 0.823 330 V N -0.202 119.421 119.914 -0.485 0.000 2.823 330 V HA 0.990 5.109 4.120 -0.001 0.000 0.312 330 V C -0.656 175.178 176.094 -0.434 0.000 1.072 330 V CA -1.185 60.559 62.300 -0.927 0.000 0.937 330 V CB 1.678 32.647 31.823 -1.423 0.000 1.013 330 V HN 0.728 nan 8.190 nan 0.000 0.430 331 A N 4.319 126.986 122.820 -0.254 0.000 2.599 331 A HA 0.944 5.264 4.320 -0.001 0.000 0.290 331 A C -1.087 176.560 177.584 0.105 0.000 1.101 331 A CA -0.648 51.368 52.037 -0.034 0.000 0.674 331 A CB 2.209 21.198 19.000 -0.018 0.000 1.277 331 A HN 1.369 nan 8.150 nan 0.000 0.419 332 M N 0.110 119.743 119.600 0.055 0.000 2.550 332 M HA 0.682 5.161 4.480 -0.001 0.000 0.292 332 M C -0.200 176.091 176.300 -0.014 0.000 1.221 332 M CA 0.178 55.492 55.300 0.024 0.000 0.873 332 M CB 2.388 35.001 32.600 0.022 0.000 1.727 332 M HN 1.585 nan 8.290 nan 0.000 0.459 333 G N 1.195 109.941 108.800 -0.090 0.000 2.490 333 G HA2 0.474 4.434 3.960 -0.001 0.000 0.308 333 G HA3 0.474 4.434 3.960 -0.001 0.000 0.308 333 G C -2.587 172.171 174.900 -0.237 0.000 1.286 333 G CA -0.522 44.538 45.100 -0.067 0.000 0.825 333 G HN 0.599 nan 8.290 nan 0.000 0.479 334 Y N -0.248 120.038 120.300 -0.023 0.000 2.364 334 Y HA 0.624 5.173 4.550 -0.001 0.000 0.340 334 Y C 0.529 176.399 175.900 -0.050 0.000 0.975 334 Y CA -0.577 57.507 58.100 -0.028 0.000 1.089 334 Y CB 2.339 40.778 38.460 -0.035 0.000 1.192 334 Y HN 0.585 nan 8.280 nan 0.000 0.454 335 V N 0.853 120.823 119.914 0.093 0.000 3.130 335 V HA 0.786 4.906 4.120 -0.001 0.000 0.310 335 V C -3.089 173.071 176.094 0.110 0.000 1.158 335 V CA -3.285 59.038 62.300 0.038 0.000 1.029 335 V CB 2.168 34.015 31.823 0.040 0.000 1.057 335 V HN 0.440 nan 8.190 nan 0.000 0.436 336 P HA 0.241 nan 4.420 nan 0.000 0.274 336 P C 0.897 178.368 177.300 0.286 0.000 1.246 336 P CA -0.028 63.198 63.100 0.211 0.000 0.795 336 P CB 1.098 32.959 31.700 0.270 0.000 1.006 337 V N 1.841 121.876 119.914 0.201 0.000 2.380 337 V HA -0.302 3.818 4.120 -0.001 0.000 0.251 337 V C 2.043 178.218 176.094 0.136 0.000 1.063 337 V CA 2.762 65.147 62.300 0.143 0.000 1.055 337 V CB -1.460 30.415 31.823 0.087 0.000 0.657 337 V HN 0.657 nan 8.190 nan 0.000 0.455 338 A N -1.527 121.389 122.820 0.160 0.000 2.131 338 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 338 A C 1.907 179.389 177.584 -0.168 0.000 1.158 338 A CA 1.628 53.631 52.037 -0.056 0.000 0.665 338 A CB -0.595 18.246 19.000 -0.265 0.000 0.795 338 A HN 0.824 nan 8.150 nan 0.000 0.460 339 W N -0.181 121.130 121.300 0.019 0.000 3.132 339 W HA 0.127 4.787 4.660 -0.001 0.000 0.364 339 W C 1.550 178.070 176.519 0.001 0.000 1.129 339 W CA 0.376 57.730 57.345 0.015 0.000 1.815 339 W CB 0.142 29.615 29.460 0.022 0.000 1.099 339 W HN 0.609 nan 8.180 nan 0.000 0.605 340 K N 0.465 120.960 120.400 0.159 0.000 2.459 340 K HA 0.070 4.390 4.320 -0.001 0.000 0.193 340 K C 0.503 177.126 176.600 0.038 0.000 1.030 340 K CA 0.430 56.771 56.287 0.090 0.000 1.026 340 K CB -0.261 32.280 32.500 0.068 0.000 0.809 340 K HN -0.243 nan 8.250 nan 0.000 0.504 341 V N 3.362 123.288 119.914 0.020 0.000 2.599 341 V HA -0.031 4.089 4.120 -0.001 0.000 0.300 341 V C 0.215 176.304 176.094 -0.009 0.000 1.034 341 V CA -0.035 62.260 62.300 -0.008 0.000 1.115 341 V CB 0.625 32.432 31.823 -0.027 0.000 0.934 341 V HN 0.357 nan 8.190 nan 0.000 0.485 342 E N 3.205 123.386 120.200 -0.033 0.000 2.465 342 E HA 0.299 4.649 4.350 -0.001 0.000 0.260 342 E C 1.231 177.809 176.600 -0.037 0.000 0.980 342 E CA 1.015 57.384 56.400 -0.052 0.000 0.927 342 E CB 0.300 29.940 29.700 -0.101 0.000 0.934 342 E HN 1.033 nan 8.360 nan 0.000 0.459 343 G N 2.904 111.691 108.800 -0.021 0.000 2.213 343 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 343 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 343 G C 0.462 175.374 174.900 0.019 0.000 0.991 343 G CA 0.073 45.173 45.100 0.000 0.000 0.629 343 G HN 0.549 nan 8.290 nan 0.000 0.517 344 T N 2.371 116.943 114.554 0.029 0.000 2.871 344 T HA 0.366 4.715 4.350 -0.001 0.000 0.296 344 T C 0.430 175.162 174.700 0.054 0.000 0.998 344 T CA 0.455 62.592 62.100 0.061 0.000 1.162 344 T CB 0.792 69.723 68.868 0.104 0.000 0.947 344 T HN 0.440 nan 8.240 nan 0.000 0.536 345 E N 1.962 122.185 120.200 0.039 0.000 2.316 345 E HA 0.386 4.736 4.350 -0.001 0.000 0.275 345 E C 0.226 176.724 176.600 -0.170 0.000 1.029 345 E CA -0.565 55.762 56.400 -0.122 0.000 0.871 345 E CB 0.772 30.415 29.700 -0.094 0.000 1.022 345 E HN 0.489 nan 8.360 nan 0.000 0.418 346 V N 0.127 119.780 119.914 -0.435 0.000 3.141 346 V HA 0.728 4.848 4.120 -0.001 0.000 0.312 346 V C -0.977 174.640 176.094 -0.795 0.000 1.157 346 V CA -0.972 61.088 62.300 -0.400 0.000 1.041 346 V CB 1.310 33.055 31.823 -0.131 0.000 1.071 346 V HN 0.492 nan 8.190 nan 0.000 0.441 347 F N -0.631 119.390 119.950 0.119 0.000 2.599 347 F HA 0.845 5.372 4.527 -0.001 0.000 0.311 347 F C 0.278 176.219 175.800 0.235 0.000 1.076 347 F CA -0.392 57.700 58.000 0.154 0.000 0.937 347 F CB 2.372 41.462 39.000 0.149 0.000 1.282 347 F HN 0.834 nan 8.300 nan 0.000 0.460 348 T N -0.107 114.667 114.554 0.367 0.000 2.864 348 T HA 0.483 4.833 4.350 -0.001 0.000 0.289 348 T C -1.554 173.304 174.700 0.262 0.000 1.082 348 T CA -0.582 61.735 62.100 0.362 0.000 1.009 348 T CB 1.547 70.538 68.868 0.204 0.000 1.234 348 T HN 0.484 nan 8.240 nan 0.000 0.526 349 E N 1.428 121.760 120.200 0.219 0.000 2.183 349 E HA 0.560 4.910 4.350 -0.001 0.000 0.271 349 E C -1.339 175.314 176.600 0.089 0.000 0.919 349 E CA -0.649 55.812 56.400 0.102 0.000 0.781 349 E CB 2.145 31.869 29.700 0.040 0.000 1.140 349 E HN 0.411 nan 8.360 nan 0.000 0.402 350 L N 2.864 124.124 121.223 0.062 0.000 2.439 350 L HA 0.360 4.700 4.340 -0.001 0.000 0.270 350 L C -0.164 176.726 176.870 0.033 0.000 0.972 350 L CA -0.095 54.775 54.840 0.051 0.000 0.836 350 L CB 0.996 43.087 42.059 0.054 0.000 1.255 350 L HN 0.531 nan 8.230 nan 0.000 0.404 351 R N 4.026 124.542 120.500 0.027 0.000 3.416 351 R HA -0.206 4.134 4.340 -0.001 0.000 0.263 351 R C 0.990 177.295 176.300 0.009 0.000 1.053 351 R CA 0.787 56.897 56.100 0.017 0.000 0.705 351 R CB -2.154 28.156 30.300 0.016 0.000 1.124 351 R HN 1.382 nan 8.270 nan 0.000 0.444 352 G N -0.462 108.341 108.800 0.004 0.000 2.155 352 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.257 352 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.257 352 G C 0.036 174.926 174.900 -0.017 0.000 0.983 352 G CA 0.938 46.031 45.100 -0.012 0.000 0.676 352 G HN 0.392 nan 8.290 nan 0.000 0.528 353 K N -0.080 120.319 120.400 -0.002 0.000 2.207 353 K HA 0.447 4.766 4.320 -0.001 0.000 0.255 353 K C 0.055 176.665 176.600 0.017 0.000 0.941 353 K CA -0.857 55.431 56.287 0.002 0.000 0.825 353 K CB 1.833 34.343 32.500 0.017 0.000 1.119 353 K HN 0.125 nan 8.250 nan 0.000 0.430 354 K N 3.001 123.408 120.400 0.011 0.000 2.297 354 K HA 0.197 4.517 4.320 -0.001 0.000 0.286 354 K C -0.700 175.985 176.600 0.143 0.000 1.053 354 K CA -0.388 55.931 56.287 0.053 0.000 0.940 354 K CB 0.464 32.941 32.500 -0.038 0.000 1.019 354 K HN 0.309 nan 8.250 nan 0.000 0.475 355 I N 3.269 123.965 120.570 0.210 0.000 2.433 355 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 355 I C -0.002 176.259 176.117 0.240 0.000 1.001 355 I CA -1.002 60.412 61.300 0.190 0.000 1.119 355 I CB 1.171 39.246 38.000 0.125 0.000 1.289 355 I HN 0.700 nan 8.210 nan 0.000 0.438 356 A N 6.947 129.868 122.820 0.169 0.000 2.310 356 A HA 0.847 5.166 4.320 -0.001 0.000 0.299 356 A C -0.743 176.797 177.584 -0.073 0.000 1.147 356 A CA -0.276 51.739 52.037 -0.035 0.000 0.818 356 A CB 0.581 19.590 19.000 0.015 0.000 1.096 356 A HN 0.543 nan 8.150 nan 0.000 0.495 357 L N 0.790 121.910 121.223 -0.172 0.000 2.341 357 L HA 0.585 4.925 4.340 -0.001 0.000 0.267 357 L C 0.206 177.023 176.870 -0.088 0.000 1.009 357 L CA -0.028 54.768 54.840 -0.074 0.000 0.819 357 L CB 2.320 44.352 42.059 -0.045 0.000 1.323 357 L HN 0.589 nan 8.230 nan 0.000 0.425 358 S N 0.094 115.798 115.700 0.006 0.000 2.472 358 S HA 0.607 5.077 4.470 -0.001 0.000 0.303 358 S C -0.379 174.265 174.600 0.074 0.000 1.099 358 S CA -0.731 57.489 58.200 0.034 0.000 1.077 358 S CB 1.859 65.112 63.200 0.088 0.000 1.031 358 S HN 0.276 nan 8.310 nan 0.000 0.487 359 V N 4.561 124.507 119.914 0.054 0.000 2.585 359 V HA 0.133 4.253 4.120 -0.001 0.000 0.296 359 V C 0.334 176.467 176.094 0.066 0.000 1.035 359 V CA 0.357 62.690 62.300 0.055 0.000 1.084 359 V CB 0.042 31.889 31.823 0.040 0.000 0.953 359 V HN 0.806 nan 8.190 nan 0.000 0.483 360 H N 3.031 122.062 119.070 -0.065 0.000 2.806 360 H HA 0.381 4.936 4.556 -0.001 0.000 0.367 360 H C -0.056 175.119 175.328 -0.254 0.000 1.136 360 H CA -0.446 55.530 56.048 -0.121 0.000 1.178 360 H CB 2.213 31.929 29.762 -0.076 0.000 1.718 360 H HN 0.742 nan 8.280 nan 0.000 0.540 361 S N 4.033 119.509 115.700 -0.373 0.000 2.566 361 S HA 0.262 4.732 4.470 -0.001 0.000 0.280 361 S C 0.138 174.557 174.600 -0.302 0.000 1.343 361 S CA -0.497 57.539 58.200 -0.275 0.000 1.036 361 S CB 0.509 63.539 63.200 -0.282 0.000 0.866 361 S HN 0.424 nan 8.310 nan 0.000 0.526 362 L N 2.310 123.357 121.223 -0.293 0.000 2.342 362 L HA 0.582 4.922 4.340 -0.001 0.000 0.271 362 L C -1.872 174.874 176.870 -0.208 0.000 1.008 362 L CA -2.255 52.378 54.840 -0.344 0.000 0.818 362 L CB 1.643 43.538 42.059 -0.274 0.000 1.296 362 L HN 0.613 nan 8.230 nan 0.000 0.427 363 P HA 0.223 nan 4.420 nan 0.000 0.276 363 P C 0.274 177.445 177.300 -0.216 0.000 1.252 363 P CA -0.317 62.672 63.100 -0.186 0.000 0.802 363 P CB 0.757 32.396 31.700 -0.103 0.000 1.035 364 F N -0.572 119.274 119.950 -0.174 0.000 2.259 364 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 364 F C 1.246 177.011 175.800 -0.058 0.000 1.088 364 F CA 0.801 58.632 58.000 -0.281 0.000 1.358 364 F CB 0.050 38.607 39.000 -0.739 0.000 1.040 364 F HN -0.076 nan 8.300 nan 0.000 0.505 365 V N 0.027 120.017 119.914 0.127 0.000 2.680 365 V HA 0.147 4.267 4.120 -0.001 0.000 0.309 365 V C -0.109 175.980 176.094 -0.008 0.000 1.052 365 V CA -1.540 60.818 62.300 0.097 0.000 0.908 365 V CB 1.802 33.680 31.823 0.092 0.000 1.001 365 V HN -0.052 nan 8.190 nan 0.000 0.431 366 E N 2.825 123.009 120.200 -0.025 0.000 2.415 366 E HA 0.068 4.418 4.350 -0.001 0.000 0.263 366 E C -0.317 176.179 176.600 -0.172 0.000 0.995 366 E CA -0.084 56.264 56.400 -0.088 0.000 0.915 366 E CB 0.571 30.227 29.700 -0.072 0.000 0.951 366 E HN 0.607 nan 8.360 nan 0.000 0.449 367 Q N 3.010 122.654 119.800 -0.260 0.000 2.327 367 Q HA 0.183 4.522 4.340 -0.001 0.000 0.254 367 Q C -0.028 175.696 176.000 -0.462 0.000 0.952 367 Q CA 0.297 55.808 55.803 -0.487 0.000 0.884 367 Q CB 1.003 29.322 28.738 -0.699 0.000 1.224 367 Q HN 0.401 nan 8.270 nan 0.000 0.422 368 R N 1.754 121.929 120.500 -0.542 0.000 2.776 368 R HA 0.183 4.523 4.340 -0.001 0.000 0.391 368 R C -1.014 175.111 176.300 -0.292 0.000 1.116 368 R CA -0.320 55.587 56.100 -0.322 0.000 1.056 368 R CB 0.484 30.665 30.300 -0.199 0.000 1.369 368 R HN 0.490 nan 8.270 nan 0.000 0.590 369 Y N 0.194 120.307 120.300 -0.311 0.000 2.457 369 Y HA -0.010 4.540 4.550 -0.001 0.000 0.341 369 Y C 0.695 176.440 175.900 -0.257 0.000 1.240 369 Y CA -0.924 56.884 58.100 -0.486 0.000 1.437 369 Y CB 0.064 37.850 38.460 -1.123 0.000 1.328 369 Y HN 0.063 nan 8.280 nan 0.000 0.588 370 F N 3.700 123.581 119.950 -0.114 0.000 2.572 370 F HA 0.199 4.725 4.527 -0.001 0.000 0.370 370 F C 0.059 175.847 175.800 -0.019 0.000 1.103 370 F CA -0.365 57.611 58.000 -0.040 0.000 1.286 370 F CB 0.127 39.130 39.000 0.005 0.000 1.105 370 F HN 0.424 nan 8.300 nan 0.000 0.583 371 K N 0.000 119.985 120.400 -0.692 0.000 2.780 371 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 371 K CA 0.000 55.993 56.287 -0.489 0.000 0.838 371 K CB 0.000 32.320 32.500 -0.300 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543