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 2wzn_1_A DATA FIRST_RESID 8 DATA SEQUENCE SMVDWKLMQE IIEAPGVSGY EHLGIRDIVV DVLKEVADEV KVDKLGNVIA DATA SEQUENCE HFKGSSPRIM VAAHMDKIGV MVNHIDKDGY LHIVPIGGVL PETLVAQRIR DATA SEQUENCE FFTEKGERYG VVGVLPPHLR XXXXXXXXXI DWDQIVVDVG ASSKEEAEEM DATA SEQUENCE GFRVGTVGEF APNFTRLNEH RFATPYLDDR ICLYAMIEAA RQLGDHEADI DATA SEQUENCE YIVGSVQEEV GLRGARVASY AINPEVGIAM DVTFAKQPHD KGKIVPELGK DATA SEQUENCE GPVMDVGPNI NPKLRAFADE VAKKYEIPLQ VEPSPRPTGT DANVMQINKE DATA SEQUENCE GVATAVLSIP IRYMHSQVEL ADARDVDNTI KLAKALLEEL KPMDFTP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.005 0.000 1.055 8 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 8 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 9 M N 2.012 121.624 119.600 0.020 0.000 4.047 9 M HA -0.036 4.444 4.480 -0.001 0.000 0.157 9 M C -0.782 175.546 176.300 0.047 0.000 1.532 9 M CA -0.013 55.312 55.300 0.043 0.000 1.097 9 M CB -0.833 31.798 32.600 0.051 0.000 1.346 9 M HN 0.726 nan 8.290 nan 0.000 0.190 10 V N 5.645 125.567 119.914 0.013 0.000 2.470 10 V HA 0.193 4.312 4.120 -0.001 0.000 0.276 10 V C 0.434 176.451 176.094 -0.129 0.000 1.040 10 V CA -0.223 62.015 62.300 -0.104 0.000 1.008 10 V CB 1.269 32.827 31.823 -0.443 0.000 0.990 10 V HN 0.766 nan 8.190 nan 0.000 0.477 11 D N 4.349 124.721 120.400 -0.047 0.000 2.456 11 D HA 0.129 4.768 4.640 -0.001 0.000 0.219 11 D C 0.540 176.716 176.300 -0.206 0.000 1.126 11 D CA -0.393 53.593 54.000 -0.024 0.000 0.890 11 D CB 0.591 41.449 40.800 0.095 0.000 1.025 11 D HN 0.526 nan 8.370 nan 0.000 0.511 12 W N 3.244 124.445 121.300 -0.165 0.000 2.374 12 W HA -0.082 4.577 4.660 -0.002 0.000 0.288 12 W C 2.445 178.779 176.519 -0.308 0.000 1.218 12 W CA 0.632 57.821 57.345 -0.260 0.000 1.245 12 W CB 0.064 29.411 29.460 -0.188 0.000 1.126 12 W HN 0.395 nan 8.180 nan 0.000 0.545 13 K N 0.152 120.550 120.400 -0.004 0.000 2.031 13 K HA -0.177 4.143 4.320 -0.001 0.000 0.205 13 K C 2.032 178.564 176.600 -0.113 0.000 1.049 13 K CA 1.319 57.564 56.287 -0.070 0.000 0.939 13 K CB -0.544 31.943 32.500 -0.020 0.000 0.717 13 K HN 0.043 nan 8.250 nan 0.000 0.438 14 L N 1.575 122.747 121.223 -0.085 0.000 2.046 14 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 14 L C 2.299 179.070 176.870 -0.165 0.000 1.077 14 L CA 1.651 56.461 54.840 -0.050 0.000 0.747 14 L CB -0.467 41.640 42.059 0.080 0.000 0.896 14 L HN 0.340 nan 8.230 nan 0.000 0.432 15 M N -1.149 118.163 119.600 -0.479 0.000 2.086 15 M HA -0.281 4.198 4.480 -0.001 0.000 0.261 15 M C 2.364 178.467 176.300 -0.328 0.000 1.067 15 M CA 2.160 57.018 55.300 -0.737 0.000 1.116 15 M CB -0.204 31.678 32.600 -1.196 0.000 1.348 15 M HN 0.502 nan 8.290 nan 0.000 0.407 16 Q N 0.116 119.696 119.800 -0.367 0.000 2.124 16 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 16 Q C 1.617 177.523 176.000 -0.155 0.000 0.977 16 Q CA 1.973 57.543 55.803 -0.389 0.000 0.850 16 Q CB -0.050 28.227 28.738 -0.768 0.000 0.901 16 Q HN 0.635 nan 8.270 nan 0.000 0.429 17 E N 0.231 120.360 120.200 -0.120 0.000 2.077 17 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 17 E C 1.954 178.556 176.600 0.004 0.000 0.989 17 E CA 1.391 57.768 56.400 -0.038 0.000 0.800 17 E CB -0.065 29.620 29.700 -0.024 0.000 0.746 17 E HN 0.447 nan 8.360 nan 0.000 0.452 18 I N 0.640 121.215 120.570 0.008 0.000 2.315 18 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 18 I C 2.214 178.370 176.117 0.066 0.000 1.117 18 I CA 0.852 62.182 61.300 0.049 0.000 1.404 18 I CB -0.138 37.922 38.000 0.100 0.000 1.071 18 I HN 0.116 nan 8.210 nan 0.000 0.419 19 I N 0.599 121.221 120.570 0.086 0.000 2.252 19 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 19 I C 2.079 178.300 176.117 0.173 0.000 1.102 19 I CA 1.571 62.972 61.300 0.169 0.000 1.385 19 I CB -0.233 37.930 38.000 0.272 0.000 1.064 19 I HN 0.221 nan 8.210 nan 0.000 0.414 20 E N 0.904 121.186 120.200 0.137 0.000 2.478 20 E HA 0.165 4.515 4.350 -0.001 0.000 0.194 20 E C 0.780 177.444 176.600 0.107 0.000 1.045 20 E CA -0.123 56.371 56.400 0.155 0.000 0.868 20 E CB 0.162 29.950 29.700 0.145 0.000 0.885 20 E HN 0.387 nan 8.360 nan 0.000 0.505 21 A N 3.116 125.971 122.820 0.058 0.000 2.511 21 A HA 0.145 4.465 4.320 -0.001 0.000 0.242 21 A C -2.294 175.276 177.584 -0.023 0.000 1.069 21 A CA -1.056 50.995 52.037 0.025 0.000 0.763 21 A CB -0.137 18.866 19.000 0.004 0.000 1.001 21 A HN -0.118 nan 8.150 nan 0.000 0.498 22 P HA 0.347 nan 4.420 nan 0.000 0.267 22 P C 0.367 177.482 177.300 -0.308 0.000 1.200 22 P CA 0.917 63.886 63.100 -0.218 0.000 0.772 22 P CB 0.791 32.239 31.700 -0.420 0.000 0.855 23 G N 1.156 109.731 108.800 -0.375 0.000 3.265 23 G HA2 0.281 4.240 3.960 -0.001 0.000 0.236 23 G HA3 0.281 4.240 3.960 -0.001 0.000 0.236 23 G C -0.482 174.268 174.900 -0.251 0.000 3.888 23 G CA -0.453 44.465 45.100 -0.303 0.000 0.423 23 G HN 0.487 nan 8.290 nan 0.000 0.303 24 V N -0.558 119.212 119.914 -0.240 0.000 3.264 24 V HA 0.772 4.892 4.120 -0.001 0.000 0.304 24 V C 1.028 177.121 176.094 -0.002 0.000 1.086 24 V CA -0.322 61.891 62.300 -0.145 0.000 1.090 24 V CB 1.194 32.928 31.823 -0.149 0.000 1.112 24 V HN 0.754 nan 8.190 nan 0.000 0.472 25 S N 1.979 117.687 115.700 0.014 0.000 2.626 25 S HA 0.388 4.857 4.470 -0.001 0.000 0.303 25 S C 1.349 176.016 174.600 0.110 0.000 1.256 25 S CA 0.660 58.883 58.200 0.039 0.000 1.069 25 S CB -0.136 63.073 63.200 0.015 0.000 0.807 25 S HN 2.260 nan 8.310 nan 0.000 0.500 26 G N 2.529 111.324 108.800 -0.007 0.000 2.199 26 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 26 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 26 G C 0.071 174.686 174.900 -0.475 0.000 0.982 26 G CA 0.153 45.136 45.100 -0.196 0.000 0.632 26 G HN 0.754 nan 8.290 nan 0.000 0.529 27 Y N 0.332 120.552 120.300 -0.133 0.000 2.696 27 Y HA 0.454 5.004 4.550 -0.001 0.000 0.255 27 Y C 1.463 177.064 175.900 -0.498 0.000 1.103 27 Y CA -0.011 57.856 58.100 -0.389 0.000 1.126 27 Y CB 0.623 38.856 38.460 -0.377 0.000 1.197 27 Y HN 0.226 nan 8.280 nan 0.000 0.574 28 E N -0.393 119.708 120.200 -0.165 0.000 2.338 28 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 28 E C 1.783 178.305 176.600 -0.131 0.000 1.007 28 E CA 1.026 57.349 56.400 -0.130 0.000 0.849 28 E CB -0.273 29.402 29.700 -0.040 0.000 0.774 28 E HN 0.624 nan 8.360 nan 0.000 0.506 29 H N -0.092 118.939 119.070 -0.064 0.000 2.559 29 H HA 0.045 4.600 4.556 -0.001 0.000 0.273 29 H C 1.520 176.811 175.328 -0.060 0.000 1.000 29 H CA 0.518 56.533 56.048 -0.056 0.000 1.195 29 H CB -0.235 29.494 29.762 -0.055 0.000 1.368 29 H HN 0.217 nan 8.280 nan 0.000 0.592 30 L N 0.103 121.083 121.223 -0.405 0.000 2.465 30 L HA 0.079 4.419 4.340 -0.001 0.000 0.224 30 L C 1.876 178.632 176.870 -0.189 0.000 1.145 30 L CA 1.003 55.656 54.840 -0.312 0.000 0.834 30 L CB 0.172 41.901 42.059 -0.550 0.000 0.944 30 L HN 0.594 nan 8.230 nan 0.000 0.451 31 G N -1.087 107.627 108.800 -0.143 0.000 4.264 31 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.204 31 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.204 31 G C 0.765 175.639 174.900 -0.044 0.000 1.003 31 G CA 0.135 45.192 45.100 -0.071 0.000 0.998 31 G HN 0.009 nan 8.290 nan 0.000 0.361 32 I N 1.940 122.471 120.570 -0.065 0.000 2.226 32 I HA 0.093 4.263 4.170 -0.001 0.000 0.245 32 I C 2.475 178.585 176.117 -0.011 0.000 1.100 32 I CA 2.130 63.410 61.300 -0.034 0.000 1.374 32 I CB -0.257 37.715 38.000 -0.047 0.000 1.057 32 I HN 0.252 nan 8.210 nan 0.000 0.413 33 R N 0.335 120.828 120.500 -0.011 0.000 2.096 33 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 33 R C 1.831 178.141 176.300 0.017 0.000 1.139 33 R CA 2.218 58.325 56.100 0.011 0.000 0.952 33 R CB -0.507 29.809 30.300 0.026 0.000 0.854 33 R HN 0.380 nan 8.270 nan 0.000 0.436 34 D N 0.301 120.710 120.400 0.015 0.000 2.178 34 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 34 D C 1.936 178.246 176.300 0.018 0.000 0.974 34 D CA 1.052 55.063 54.000 0.017 0.000 0.841 34 D CB -0.092 40.718 40.800 0.018 0.000 0.953 34 D HN 0.365 nan 8.370 nan 0.000 0.478 35 I N 0.216 120.796 120.570 0.017 0.000 2.202 35 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 35 I C 2.361 178.495 176.117 0.028 0.000 1.091 35 I CA 0.535 61.849 61.300 0.022 0.000 1.368 35 I CB -0.109 37.905 38.000 0.023 0.000 1.058 35 I HN -0.117 nan 8.210 nan 0.000 0.410 36 V N 0.468 120.398 119.914 0.027 0.000 2.295 36 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 36 V C 2.463 178.578 176.094 0.034 0.000 1.049 36 V CA 1.552 63.872 62.300 0.034 0.000 1.024 36 V CB -0.455 31.388 31.823 0.033 0.000 0.648 36 V HN 0.224 nan 8.190 nan 0.000 0.447 37 V N 0.333 120.264 119.914 0.027 0.000 2.255 37 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 37 V C 2.316 178.420 176.094 0.016 0.000 1.051 37 V CA 2.361 64.674 62.300 0.022 0.000 1.018 37 V CB -0.768 31.065 31.823 0.017 0.000 0.641 37 V HN 0.550 nan 8.190 nan 0.000 0.445 38 D N -0.017 120.393 120.400 0.017 0.000 2.104 38 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 38 D C 2.134 178.445 176.300 0.017 0.000 0.994 38 D CA 1.402 55.411 54.000 0.014 0.000 0.830 38 D CB -0.441 40.368 40.800 0.016 0.000 0.959 38 D HN 0.330 nan 8.370 nan 0.000 0.452 39 V N 0.818 120.748 119.914 0.027 0.000 2.358 39 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 39 V C 2.550 178.668 176.094 0.040 0.000 1.047 39 V CA 1.051 63.371 62.300 0.033 0.000 1.035 39 V CB -0.405 31.442 31.823 0.040 0.000 0.658 39 V HN 0.195 nan 8.190 nan 0.000 0.452 40 L N -0.252 120.998 121.223 0.045 0.000 2.156 40 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 40 L C 2.524 179.383 176.870 -0.019 0.000 1.095 40 L CA 1.310 56.185 54.840 0.059 0.000 0.770 40 L CB -0.588 41.524 42.059 0.088 0.000 0.914 40 L HN 0.284 nan 8.230 nan 0.000 0.439 41 K N 0.744 121.130 120.400 -0.023 0.000 2.280 41 K HA -0.192 4.127 4.320 -0.001 0.000 0.202 41 K C 1.681 178.247 176.600 -0.057 0.000 1.047 41 K CA 1.236 57.492 56.287 -0.052 0.000 0.942 41 K CB 0.116 32.599 32.500 -0.029 0.000 0.739 41 K HN 0.416 nan 8.250 nan 0.000 0.457 42 E N -0.221 119.963 120.200 -0.028 0.000 2.274 42 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 42 E C 1.643 178.228 176.600 -0.024 0.000 0.996 42 E CA 1.254 57.644 56.400 -0.018 0.000 0.840 42 E CB 0.394 30.097 29.700 0.005 0.000 0.772 42 E HN 0.302 nan 8.360 nan 0.000 0.491 43 V N -3.232 116.661 119.914 -0.034 0.000 3.539 43 V HA 0.410 4.530 4.120 -0.001 0.000 0.262 43 V C 0.807 176.750 176.094 -0.251 0.000 1.381 43 V CA -0.099 62.195 62.300 -0.009 0.000 1.060 43 V CB 0.239 32.167 31.823 0.176 0.000 0.842 43 V HN 0.047 nan 8.190 nan 0.000 0.445 44 A N 0.945 123.449 122.820 -0.527 0.000 2.304 44 A HA 0.401 4.721 4.320 -0.001 0.000 0.271 44 A C 0.912 178.176 177.584 -0.533 0.000 1.091 44 A CA 0.278 51.686 52.037 -1.049 0.000 0.812 44 A CB 0.192 18.640 19.000 -0.920 0.000 1.056 44 A HN 0.350 nan 8.150 nan 0.000 0.489 45 D N -0.330 119.760 120.400 -0.516 0.000 2.224 45 D HA -0.020 4.619 4.640 -0.001 0.000 0.205 45 D C 0.339 176.517 176.300 -0.202 0.000 0.965 45 D CA 1.414 55.236 54.000 -0.297 0.000 0.852 45 D CB 0.490 41.101 40.800 -0.314 0.000 0.947 45 D HN 0.720 nan 8.370 nan 0.000 0.494 46 E N -0.109 119.973 120.200 -0.198 0.000 2.381 46 E HA 0.314 4.663 4.350 -0.001 0.000 0.286 46 E C -1.926 174.637 176.600 -0.063 0.000 0.960 46 E CA -0.425 55.925 56.400 -0.082 0.000 0.793 46 E CB 2.288 31.988 29.700 0.001 0.000 1.225 46 E HN -0.292 nan 8.360 nan 0.000 0.420 47 V N 3.851 123.745 119.914 -0.034 0.000 2.638 47 V HA 0.550 4.669 4.120 -0.001 0.000 0.306 47 V C -0.683 175.421 176.094 0.016 0.000 1.052 47 V CA -0.742 61.555 62.300 -0.004 0.000 0.885 47 V CB 1.732 33.545 31.823 -0.017 0.000 0.999 47 V HN 0.700 nan 8.190 nan 0.000 0.424 48 K N 2.676 123.098 120.400 0.036 0.000 2.482 48 K HA 0.915 5.234 4.320 -0.001 0.000 0.257 48 K C -1.912 174.706 176.600 0.031 0.000 0.969 48 K CA -0.915 55.391 56.287 0.031 0.000 0.842 48 K CB 2.642 35.165 32.500 0.038 0.000 1.359 48 K HN 0.270 nan 8.250 nan 0.000 0.441 49 V N 2.318 122.244 119.914 0.019 0.000 2.448 49 V HA 0.199 4.319 4.120 -0.001 0.000 0.295 49 V C -0.619 175.478 176.094 0.006 0.000 1.025 49 V CA -0.659 61.650 62.300 0.015 0.000 0.859 49 V CB 1.329 33.157 31.823 0.008 0.000 0.988 49 V HN 1.041 nan 8.190 nan 0.000 0.431 50 D N 3.680 124.083 120.400 0.005 0.000 2.511 50 D HA 0.240 4.880 4.640 -0.001 0.000 0.276 50 D C 0.794 177.083 176.300 -0.018 0.000 1.220 50 D CA -0.616 53.382 54.000 -0.004 0.000 1.077 50 D CB 0.881 41.681 40.800 -0.001 0.000 1.126 50 D HN 0.280 nan 8.370 nan 0.000 0.583 51 K N -1.107 119.277 120.400 -0.025 0.000 2.283 51 K HA 0.082 4.402 4.320 -0.001 0.000 0.202 51 K C 1.644 178.215 176.600 -0.047 0.000 1.048 51 K CA 0.591 56.855 56.287 -0.040 0.000 0.948 51 K CB -0.112 32.363 32.500 -0.041 0.000 0.742 51 K HN 0.367 nan 8.250 nan 0.000 0.458 52 L N -0.969 120.231 121.223 -0.038 0.000 2.529 52 L HA 0.103 4.442 4.340 -0.001 0.000 0.223 52 L C 1.168 178.020 176.870 -0.030 0.000 1.113 52 L CA 0.619 55.434 54.840 -0.041 0.000 0.861 52 L CB 0.193 42.231 42.059 -0.035 0.000 1.012 52 L HN 0.429 nan 8.230 nan 0.000 0.461 53 G N -0.221 108.567 108.800 -0.019 0.000 2.184 53 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.206 53 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.206 53 G C 0.114 175.020 174.900 0.011 0.000 0.995 53 G CA -0.512 44.587 45.100 -0.002 0.000 0.651 53 G HN 0.299 nan 8.290 nan 0.000 0.511 54 N N 0.407 119.113 118.700 0.010 0.000 2.458 54 N HA 0.281 5.020 4.740 -0.001 0.000 0.258 54 N C 0.395 175.923 175.510 0.030 0.000 1.219 54 N CA 0.390 53.453 53.050 0.022 0.000 0.902 54 N CB 1.569 40.069 38.487 0.022 0.000 1.076 54 N HN 0.143 nan 8.380 nan 0.000 0.455 55 V N 4.137 124.075 119.914 0.040 0.000 2.406 55 V HA 0.335 4.454 4.120 -0.001 0.000 0.272 55 V C 0.604 176.740 176.094 0.070 0.000 1.043 55 V CA -0.409 61.920 62.300 0.048 0.000 0.915 55 V CB 0.500 32.351 31.823 0.047 0.000 0.988 55 V HN 0.435 nan 8.190 nan 0.000 0.466 56 I N 4.703 125.322 120.570 0.082 0.000 2.411 56 I HA 0.630 4.799 4.170 -0.001 0.000 0.284 56 I C 0.215 176.420 176.117 0.147 0.000 1.012 56 I CA -0.416 60.962 61.300 0.130 0.000 1.119 56 I CB 1.611 39.687 38.000 0.127 0.000 1.261 56 I HN 0.645 nan 8.210 nan 0.000 0.448 57 A N 5.831 128.755 122.820 0.173 0.000 2.288 57 A HA 0.430 4.749 4.320 -0.001 0.000 0.320 57 A C -0.897 176.776 177.584 0.149 0.000 1.217 57 A CA -0.406 51.703 52.037 0.121 0.000 0.840 57 A CB 0.408 19.491 19.000 0.138 0.000 1.179 57 A HN 0.830 nan 8.150 nan 0.000 0.504 58 H N 2.402 121.368 119.070 -0.173 0.000 2.519 58 H HA 0.497 5.053 4.556 -0.001 0.000 0.316 58 H C -1.571 173.542 175.328 -0.359 0.000 1.065 58 H CA -0.609 55.216 56.048 -0.372 0.000 1.264 58 H CB 0.470 29.996 29.762 -0.392 0.000 1.413 58 H HN 0.521 nan 8.280 nan 0.000 0.465 59 F N 4.989 124.801 119.950 -0.231 0.000 2.293 59 F HA 0.252 4.779 4.527 -0.001 0.000 0.370 59 F C 0.373 176.034 175.800 -0.231 0.000 1.090 59 F CA -0.840 57.043 58.000 -0.195 0.000 1.133 59 F CB 0.722 39.648 39.000 -0.124 0.000 1.360 59 F HN 0.348 nan 8.300 nan 0.000 0.489 60 K N 2.080 122.265 120.400 -0.358 0.000 2.451 60 K HA 0.449 4.768 4.320 -0.001 0.000 0.280 60 K C 0.606 177.202 176.600 -0.005 0.000 1.020 60 K CA 0.072 56.138 56.287 -0.368 0.000 1.008 60 K CB 0.572 32.847 32.500 -0.374 0.000 0.917 60 K HN 0.842 nan 8.250 nan 0.000 0.478 61 G N 0.098 108.940 108.800 0.071 0.000 2.815 61 G HA2 0.193 4.152 3.960 -0.001 0.000 0.305 61 G HA3 0.193 4.152 3.960 -0.001 0.000 0.305 61 G C -0.024 174.925 174.900 0.081 0.000 1.277 61 G CA -0.313 44.837 45.100 0.082 0.000 0.795 61 G HN 0.466 nan 8.290 nan 0.000 0.528 62 S N -1.649 114.097 115.700 0.076 0.000 2.431 62 S HA 0.500 4.970 4.470 -0.001 0.000 0.210 62 S C 0.736 175.386 174.600 0.083 0.000 1.013 62 S CA 1.393 59.631 58.200 0.064 0.000 0.920 62 S CB -0.058 63.165 63.200 0.038 0.000 0.882 62 S HN 1.486 nan 8.310 nan 0.000 0.567 63 S N 0.729 116.480 115.700 0.085 0.000 2.580 63 S HA 0.509 4.978 4.470 -0.001 0.000 0.281 63 S C -3.169 171.478 174.600 0.079 0.000 1.129 63 S CA -1.053 57.196 58.200 0.081 0.000 0.862 63 S CB 1.785 65.021 63.200 0.060 0.000 1.090 63 S HN 0.293 nan 8.310 nan 0.000 0.451 64 P HA 0.317 nan 4.420 nan 0.000 0.276 64 P C -1.056 176.297 177.300 0.088 0.000 1.261 64 P CA -0.605 62.551 63.100 0.094 0.000 0.800 64 P CB 0.472 32.252 31.700 0.134 0.000 1.066 65 R N 1.450 121.997 120.500 0.079 0.000 2.248 65 R HA 0.431 4.771 4.340 -0.001 0.000 0.328 65 R C -0.254 176.083 176.300 0.061 0.000 1.067 65 R CA -0.328 55.839 56.100 0.111 0.000 0.924 65 R CB -0.484 29.876 30.300 0.100 0.000 1.013 65 R HN 0.533 nan 8.270 nan 0.000 0.454 66 I N 5.374 126.004 120.570 0.100 0.000 2.474 66 I HA 0.320 4.489 4.170 -0.001 0.000 0.294 66 I C -0.926 175.251 176.117 0.100 0.000 1.005 66 I CA -1.113 60.212 61.300 0.040 0.000 1.113 66 I CB 1.711 39.712 38.000 0.002 0.000 1.289 66 I HN 0.735 nan 8.210 nan 0.000 0.436 67 M N 8.489 128.109 119.600 0.034 0.000 2.227 67 M HA 0.547 5.027 4.480 -0.001 0.000 0.335 67 M C -1.988 174.324 176.300 0.019 0.000 1.053 67 M CA -0.517 54.815 55.300 0.053 0.000 0.973 67 M CB 1.491 34.085 32.600 -0.011 0.000 1.623 67 M HN 0.387 nan 8.290 nan 0.000 0.434 68 V N 4.457 124.389 119.914 0.030 0.000 2.459 68 V HA 0.871 4.990 4.120 -0.001 0.000 0.295 68 V C -0.286 175.818 176.094 0.017 0.000 1.029 68 V CA -0.670 61.631 62.300 0.001 0.000 0.874 68 V CB 1.256 33.059 31.823 -0.034 0.000 0.985 68 V HN 0.946 nan 8.190 nan 0.000 0.438 69 A N 3.796 126.626 122.820 0.016 0.000 2.356 69 A HA 0.969 5.288 4.320 -0.001 0.000 0.310 69 A C -0.351 177.255 177.584 0.036 0.000 1.075 69 A CA -0.329 51.728 52.037 0.032 0.000 0.746 69 A CB 1.652 20.674 19.000 0.038 0.000 1.221 69 A HN 1.373 nan 8.150 nan 0.000 0.443 70 A N 1.939 124.781 122.820 0.037 0.000 2.386 70 A HA 0.751 5.070 4.320 -0.001 0.000 0.311 70 A C -0.503 177.111 177.584 0.051 0.000 1.068 70 A CA -0.632 51.419 52.037 0.023 0.000 0.743 70 A CB 0.521 19.508 19.000 -0.022 0.000 1.258 70 A HN 1.503 nan 8.150 nan 0.000 0.429 71 H N 0.216 119.299 119.070 0.021 0.000 2.487 71 H HA 0.598 5.153 4.556 -0.001 0.000 0.333 71 H C 0.481 175.818 175.328 0.016 0.000 1.114 71 H CA -0.723 55.335 56.048 0.017 0.000 1.310 71 H CB 0.698 30.471 29.762 0.018 0.000 1.462 71 H HN 0.518 nan 8.280 nan 0.000 0.516 72 M N 1.008 120.661 119.600 0.088 0.000 2.447 72 M HA -0.021 4.459 4.480 -0.001 0.000 0.264 72 M C -0.016 176.301 176.300 0.028 0.000 1.095 72 M CA 0.180 55.492 55.300 0.020 0.000 1.125 72 M CB 0.108 32.717 32.600 0.016 0.000 1.389 72 M HN 0.758 nan 8.290 nan 0.000 0.459 73 D N 1.906 122.387 120.400 0.135 0.000 2.341 73 D HA 0.202 4.841 4.640 -0.001 0.000 0.245 73 D C -0.606 175.741 176.300 0.079 0.000 1.106 73 D CA 0.030 54.073 54.000 0.073 0.000 0.905 73 D CB 1.102 41.937 40.800 0.058 0.000 1.202 73 D HN 0.091 nan 8.370 nan 0.000 0.426 74 K N 0.978 121.314 120.400 -0.108 0.000 2.118 74 K HA 0.425 4.744 4.320 -0.001 0.000 0.254 74 K C 0.455 176.989 176.600 -0.109 0.000 0.961 74 K CA -1.011 55.151 56.287 -0.208 0.000 0.876 74 K CB 1.928 33.915 32.500 -0.854 0.000 1.077 74 K HN 0.537 nan 8.250 nan 0.000 0.440 75 I N -1.596 118.972 120.570 -0.003 0.000 2.938 75 I HA 0.458 4.627 4.170 -0.001 0.000 0.285 75 I C 0.392 176.425 176.117 -0.140 0.000 1.182 75 I CA 0.084 61.337 61.300 -0.079 0.000 1.388 75 I CB 0.585 38.489 38.000 -0.161 0.000 1.390 75 I HN 0.707 nan 8.210 nan 0.000 0.600 76 G N 3.530 112.229 108.800 -0.169 0.000 2.500 76 G HA2 0.562 4.521 3.960 -0.001 0.000 0.299 76 G HA3 0.562 4.521 3.960 -0.001 0.000 0.299 76 G C -0.986 173.844 174.900 -0.117 0.000 1.242 76 G CA -0.042 44.936 45.100 -0.203 0.000 0.859 76 G HN 1.226 nan 8.290 nan 0.000 0.481 77 V N -2.705 117.158 119.914 -0.086 0.000 3.130 77 V HA 0.926 5.045 4.120 -0.001 0.000 0.310 77 V C -0.565 175.535 176.094 0.011 0.000 1.158 77 V CA -0.945 61.347 62.300 -0.014 0.000 1.029 77 V CB 2.014 33.888 31.823 0.086 0.000 1.057 77 V HN 1.193 nan 8.190 nan 0.000 0.436 78 M N 2.008 121.626 119.600 0.030 0.000 2.446 78 M HA 0.691 5.171 4.480 -0.001 0.000 0.294 78 M C -1.577 174.780 176.300 0.095 0.000 1.158 78 M CA -0.719 54.614 55.300 0.054 0.000 0.899 78 M CB 2.299 34.901 32.600 0.003 0.000 1.687 78 M HN 0.682 nan 8.290 nan 0.000 0.455 79 V N 4.935 124.922 119.914 0.123 0.000 2.479 79 V HA 0.040 4.159 4.120 -0.001 0.000 0.281 79 V C 1.035 177.172 176.094 0.072 0.000 1.031 79 V CA 0.130 62.480 62.300 0.085 0.000 1.038 79 V CB 0.438 32.296 31.823 0.058 0.000 0.981 79 V HN 0.974 nan 8.190 nan 0.000 0.478 80 N N 3.784 122.528 118.700 0.074 0.000 2.197 80 N HA -0.013 4.727 4.740 -0.001 0.000 0.184 80 N C 0.449 176.082 175.510 0.205 0.000 1.030 80 N CA 0.861 53.987 53.050 0.127 0.000 0.851 80 N CB 0.366 38.955 38.487 0.170 0.000 1.003 80 N HN 0.936 nan 8.380 nan 0.000 0.430 81 H N -1.828 117.284 119.070 0.070 0.000 3.014 81 H HA 0.366 4.921 4.556 -0.002 0.000 0.337 81 H C -1.294 174.093 175.328 0.098 0.000 1.320 81 H CA -0.736 55.342 56.048 0.050 0.000 1.128 81 H CB 0.719 30.479 29.762 -0.004 0.000 1.862 81 H HN -0.146 nan 8.280 nan 0.000 0.536 82 I N 2.328 122.966 120.570 0.114 0.000 2.404 82 I HA 0.153 4.323 4.170 -0.001 0.000 0.293 82 I C -0.220 175.992 176.117 0.157 0.000 0.992 82 I CA -0.720 60.622 61.300 0.070 0.000 1.149 82 I CB 1.677 39.697 38.000 0.034 0.000 1.315 82 I HN 0.596 nan 8.210 nan 0.000 0.446 83 D N 4.995 125.510 120.400 0.192 0.000 2.466 83 D HA 0.154 4.793 4.640 -0.001 0.000 0.262 83 D C 0.860 177.240 176.300 0.133 0.000 1.177 83 D CA -0.779 53.348 54.000 0.210 0.000 1.035 83 D CB 0.742 41.726 40.800 0.307 0.000 1.105 83 D HN 0.593 nan 8.370 nan 0.000 0.551 84 K N -0.793 119.676 120.400 0.116 0.000 2.280 84 K HA -0.119 4.201 4.320 -0.001 0.000 0.202 84 K C 0.060 176.690 176.600 0.049 0.000 1.047 84 K CA 1.074 57.403 56.287 0.070 0.000 0.942 84 K CB -0.170 32.366 32.500 0.060 0.000 0.739 84 K HN 0.263 nan 8.250 nan 0.000 0.457 85 D N 0.340 120.789 120.400 0.083 0.000 2.340 85 D HA 0.081 4.720 4.640 -0.001 0.000 0.217 85 D C 0.788 176.962 176.300 -0.210 0.000 1.081 85 D CA 0.765 54.766 54.000 0.002 0.000 0.842 85 D CB 0.882 41.769 40.800 0.145 0.000 0.934 85 D HN 0.532 nan 8.370 nan 0.000 0.511 86 G N 0.693 109.412 108.800 -0.134 0.000 2.157 86 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 86 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 86 G C 0.008 174.714 174.900 -0.324 0.000 0.979 86 G CA -0.280 44.685 45.100 -0.224 0.000 0.650 86 G HN 0.323 nan 8.290 nan 0.000 0.529 87 Y N 0.002 120.245 120.300 -0.095 0.000 2.304 87 Y HA 0.606 5.156 4.550 0.000 0.000 0.327 87 Y C 1.359 177.138 175.900 -0.202 0.000 1.209 87 Y CA -0.676 57.322 58.100 -0.170 0.000 1.299 87 Y CB 0.696 39.059 38.460 -0.162 0.000 1.249 87 Y HN 0.106 nan 8.280 nan 0.000 0.519 88 L N 3.621 124.759 121.223 -0.142 0.000 2.325 88 L HA 0.399 4.738 4.340 -0.001 0.000 0.279 88 L C -0.337 176.377 176.870 -0.260 0.000 1.054 88 L CA -0.693 54.027 54.840 -0.201 0.000 0.804 88 L CB 0.730 42.587 42.059 -0.337 0.000 1.200 88 L HN 0.577 nan 8.230 nan 0.000 0.436 89 H N 4.242 123.166 119.070 -0.243 0.000 2.481 89 H HA 0.542 5.096 4.556 -0.002 0.000 0.333 89 H C -0.487 174.793 175.328 -0.081 0.000 1.066 89 H CA -0.510 55.418 56.048 -0.201 0.000 1.209 89 H CB 2.414 31.875 29.762 -0.501 0.000 1.445 89 H HN 0.535 nan 8.280 nan 0.000 0.488 90 I N 0.213 120.858 120.570 0.125 0.000 2.957 90 I HA 0.709 4.878 4.170 -0.001 0.000 0.310 90 I C -0.228 175.892 176.117 0.004 0.000 1.063 90 I CA -1.283 60.089 61.300 0.119 0.000 1.033 90 I CB 2.232 40.366 38.000 0.222 0.000 1.230 90 I HN 0.246 nan 8.210 nan 0.000 0.447 91 V N -0.219 119.597 119.914 -0.164 0.000 3.040 91 V HA 0.748 4.867 4.120 -0.001 0.000 0.312 91 V C -2.839 172.951 176.094 -0.507 0.000 1.115 91 V CA -2.054 59.936 62.300 -0.517 0.000 0.998 91 V CB 1.524 33.159 31.823 -0.313 0.000 1.042 91 V HN 0.732 nan 8.190 nan 0.000 0.433 92 P HA 0.512 nan 4.420 nan 0.000 0.282 92 P C -0.814 176.389 177.300 -0.162 0.000 1.249 92 P CA -0.241 62.672 63.100 -0.311 0.000 0.806 92 P CB 1.285 32.871 31.700 -0.190 0.000 0.984 93 I N 1.726 122.247 120.570 -0.083 0.000 2.328 93 I HA 0.447 4.616 4.170 -0.001 0.000 0.287 93 I C 1.070 177.160 176.117 -0.045 0.000 1.012 93 I CA 0.088 61.356 61.300 -0.053 0.000 1.195 93 I CB 0.582 38.559 38.000 -0.038 0.000 1.350 93 I HN 0.663 nan 8.210 nan 0.000 0.464 94 G N 4.379 113.161 108.800 -0.029 0.000 2.698 94 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.233 94 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.233 94 G C 0.482 175.384 174.900 0.003 0.000 1.352 94 G CA -0.278 44.808 45.100 -0.024 0.000 0.879 94 G HN 0.969 nan 8.290 nan 0.000 0.567 95 G N -0.630 108.160 108.800 -0.017 0.000 3.471 95 G HA2 0.502 4.462 3.960 -0.001 0.000 0.254 95 G HA3 0.502 4.462 3.960 -0.001 0.000 0.254 95 G C 0.402 175.385 174.900 0.139 0.000 1.199 95 G CA 0.615 45.778 45.100 0.105 0.000 1.683 95 G HN 1.174 nan 8.290 nan 0.000 0.625 96 V N 1.520 121.533 119.914 0.165 0.000 2.508 96 V HA 0.212 4.331 4.120 -0.001 0.000 0.281 96 V C 0.493 176.830 176.094 0.404 0.000 1.041 96 V CA -0.162 62.316 62.300 0.296 0.000 1.016 96 V CB 1.110 33.112 31.823 0.298 0.000 0.984 96 V HN 0.276 nan 8.190 nan 0.000 0.478 97 L N 7.512 128.909 121.223 0.290 0.000 2.307 97 L HA 0.358 4.697 4.340 -0.001 0.000 0.282 97 L C -1.435 175.383 176.870 -0.086 0.000 1.051 97 L CA -1.717 53.211 54.840 0.146 0.000 0.804 97 L CB 1.591 43.715 42.059 0.110 0.000 1.197 97 L HN 0.405 nan 8.230 nan 0.000 0.431 98 P HA -0.163 nan 4.420 nan 0.000 0.218 98 P C 0.799 177.894 177.300 -0.342 0.000 1.148 98 P CA 1.062 63.722 63.100 -0.733 0.000 0.822 98 P CB 0.300 31.428 31.700 -0.954 0.000 0.784 99 E N -0.835 119.240 120.200 -0.209 0.000 2.153 99 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 99 E C 1.773 178.305 176.600 -0.114 0.000 0.988 99 E CA 1.832 58.150 56.400 -0.137 0.000 0.811 99 E CB -1.520 28.124 29.700 -0.092 0.000 0.746 99 E HN 0.392 nan 8.360 nan 0.000 0.466 100 T N -1.732 112.768 114.554 -0.091 0.000 3.148 100 T HA 0.119 4.469 4.350 -0.001 0.000 0.253 100 T C 1.450 176.089 174.700 -0.102 0.000 1.134 100 T CA 0.219 62.253 62.100 -0.111 0.000 1.051 100 T CB -0.073 68.722 68.868 -0.122 0.000 0.959 100 T HN 0.066 nan 8.240 nan 0.000 0.525 101 L N 0.704 121.884 121.223 -0.073 0.000 2.513 101 L HA 0.301 4.640 4.340 -0.001 0.000 0.222 101 L C 0.499 177.345 176.870 -0.040 0.000 1.096 101 L CA -0.225 54.603 54.840 -0.020 0.000 0.857 101 L CB 0.224 42.279 42.059 -0.008 0.000 1.026 101 L HN 0.150 nan 8.230 nan 0.000 0.469 102 V N 1.856 121.725 119.914 -0.075 0.000 2.493 102 V HA 0.072 4.192 4.120 -0.001 0.000 0.292 102 V C 1.214 177.280 176.094 -0.047 0.000 1.016 102 V CA 0.513 62.774 62.300 -0.065 0.000 1.097 102 V CB 0.376 32.152 31.823 -0.078 0.000 0.947 102 V HN 0.507 nan 8.190 nan 0.000 0.479 103 A N 4.198 127.002 122.820 -0.028 0.000 2.745 103 A HA -0.182 4.137 4.320 -0.001 0.000 0.296 103 A C 0.420 177.998 177.584 -0.010 0.000 1.500 103 A CA 0.940 52.968 52.037 -0.015 0.000 0.766 103 A CB -1.412 17.573 19.000 -0.025 0.000 1.030 103 A HN 0.782 nan 8.150 nan 0.000 0.489 104 Q N -0.985 118.819 119.800 0.006 0.000 2.351 104 Q HA 0.602 4.941 4.340 -0.001 0.000 0.273 104 Q C 0.038 176.083 176.000 0.075 0.000 1.077 104 Q CA -0.745 55.069 55.803 0.019 0.000 0.843 104 Q CB 1.426 30.160 28.738 -0.006 0.000 1.367 104 Q HN 0.661 nan 8.270 nan 0.000 0.449 105 R N 0.734 121.295 120.500 0.102 0.000 2.428 105 R HA 0.622 4.961 4.340 -0.001 0.000 0.294 105 R C -0.164 176.238 176.300 0.169 0.000 1.000 105 R CA -0.308 55.899 56.100 0.178 0.000 0.960 105 R CB 0.894 31.332 30.300 0.230 0.000 1.076 105 R HN 0.445 nan 8.270 nan 0.000 0.475 106 I N 1.939 122.577 120.570 0.114 0.000 2.509 106 I HA 0.349 4.518 4.170 -0.001 0.000 0.293 106 I C -0.016 175.834 176.117 -0.445 0.000 1.020 106 I CA -0.865 60.336 61.300 -0.165 0.000 1.088 106 I CB 2.072 39.861 38.000 -0.352 0.000 1.267 106 I HN 0.414 nan 8.210 nan 0.000 0.430 107 R N 6.284 126.404 120.500 -0.634 0.000 2.198 107 R HA 0.471 4.810 4.340 -0.001 0.000 0.339 107 R C -1.689 174.034 176.300 -0.962 0.000 1.020 107 R CA -0.289 55.220 56.100 -0.985 0.000 0.864 107 R CB 0.507 30.341 30.300 -0.777 0.000 1.105 107 R HN 0.369 nan 8.270 nan 0.000 0.463 108 F N 3.967 123.551 119.950 -0.610 0.000 2.425 108 F HA 0.389 4.915 4.527 -0.002 0.000 0.331 108 F C -0.224 175.127 175.800 -0.748 0.000 1.085 108 F CA -0.747 56.983 58.000 -0.451 0.000 1.028 108 F CB 1.163 40.148 39.000 -0.025 0.000 1.177 108 F HN 0.375 nan 8.300 nan 0.000 0.487 109 F N 1.248 121.214 119.950 0.026 0.000 2.309 109 F HA 0.327 4.854 4.527 -0.001 0.000 0.366 109 F C 0.623 176.371 175.800 -0.088 0.000 1.104 109 F CA -0.790 57.173 58.000 -0.061 0.000 1.179 109 F CB 0.374 39.320 39.000 -0.091 0.000 1.437 109 F HN 0.409 nan 8.300 nan 0.000 0.528 110 T N -2.311 112.185 114.554 -0.096 0.000 2.884 110 T HA 0.271 4.621 4.350 -0.001 0.000 0.277 110 T C 1.132 175.772 174.700 -0.100 0.000 0.976 110 T CA -0.746 61.226 62.100 -0.213 0.000 0.956 110 T CB 1.251 69.795 68.868 -0.539 0.000 1.113 110 T HN 0.324 nan 8.240 nan 0.000 0.554 111 E N 0.161 120.297 120.200 -0.107 0.000 2.338 111 E HA -0.001 4.348 4.350 -0.001 0.000 0.197 111 E C 0.770 177.342 176.600 -0.047 0.000 1.007 111 E CA 0.869 57.242 56.400 -0.046 0.000 0.849 111 E CB -0.048 29.631 29.700 -0.035 0.000 0.774 111 E HN 0.630 nan 8.360 nan 0.000 0.506 112 K N 0.425 120.772 120.400 -0.089 0.000 2.832 112 K HA 0.322 4.641 4.320 -0.001 0.000 0.211 112 K C 0.239 176.805 176.600 -0.056 0.000 1.112 112 K CA 0.208 56.457 56.287 -0.063 0.000 1.108 112 K CB 0.909 33.367 32.500 -0.070 0.000 0.899 112 K HN 0.127 nan 8.250 nan 0.000 0.464 113 G N 1.441 110.219 108.800 -0.037 0.000 2.660 113 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.215 113 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.215 113 G C -0.992 173.872 174.900 -0.061 0.000 1.345 113 G CA -0.868 44.225 45.100 -0.012 0.000 0.877 113 G HN 0.352 nan 8.290 nan 0.000 0.549 114 E N 0.765 120.930 120.200 -0.058 0.000 2.316 114 E HA 0.520 4.870 4.350 -0.001 0.000 0.275 114 E C 0.432 176.965 176.600 -0.112 0.000 1.029 114 E CA -0.087 56.196 56.400 -0.196 0.000 0.871 114 E CB 0.799 30.378 29.700 -0.202 0.000 1.022 114 E HN 0.436 nan 8.360 nan 0.000 0.418 115 R N 2.489 122.893 120.500 -0.160 0.000 2.725 115 R HA 0.339 4.678 4.340 -0.001 0.000 0.277 115 R C -1.187 175.201 176.300 0.146 0.000 0.987 115 R CA -0.828 55.311 56.100 0.065 0.000 0.901 115 R CB 1.405 31.705 30.300 0.001 0.000 1.207 115 R HN 0.522 nan 8.270 nan 0.000 0.463 116 Y N -0.703 119.725 120.300 0.213 0.000 2.453 116 Y HA 0.627 5.176 4.550 -0.001 0.000 0.326 116 Y C 1.101 177.203 175.900 0.337 0.000 1.186 116 Y CA -0.298 57.949 58.100 0.245 0.000 1.200 116 Y CB 2.212 40.744 38.460 0.120 0.000 1.247 116 Y HN 0.708 nan 8.280 nan 0.000 0.482 117 G N 0.125 109.227 108.800 0.504 0.000 2.642 117 G HA2 0.590 4.549 3.960 -0.001 0.000 0.293 117 G HA3 0.590 4.549 3.960 -0.001 0.000 0.293 117 G C -1.739 173.333 174.900 0.287 0.000 1.341 117 G CA -0.879 44.435 45.100 0.358 0.000 0.916 117 G HN 0.685 nan 8.290 nan 0.000 0.474 118 V N -1.789 118.235 119.914 0.184 0.000 2.769 118 V HA 0.814 4.934 4.120 -0.001 0.000 0.312 118 V C -0.484 175.676 176.094 0.110 0.000 1.061 118 V CA -1.080 61.303 62.300 0.140 0.000 0.931 118 V CB 1.646 33.529 31.823 0.100 0.000 1.010 118 V HN 0.582 nan 8.190 nan 0.000 0.433 119 V N 4.160 124.126 119.914 0.088 0.000 2.364 119 V HA 0.675 4.795 4.120 -0.001 0.000 0.272 119 V C 1.175 177.278 176.094 0.016 0.000 1.036 119 V CA 0.645 62.975 62.300 0.050 0.000 0.880 119 V CB 0.714 32.565 31.823 0.046 0.000 0.991 119 V HN 1.255 nan 8.190 nan 0.000 0.460 120 G N 3.198 111.996 108.800 -0.003 0.000 2.547 120 G HA2 0.542 4.501 3.960 -0.001 0.000 0.291 120 G HA3 0.542 4.501 3.960 -0.001 0.000 0.291 120 G C -0.800 174.077 174.900 -0.037 0.000 1.211 120 G CA -0.364 44.727 45.100 -0.014 0.000 0.950 120 G HN 0.654 nan 8.290 nan 0.000 0.504 121 V N -0.042 119.851 119.914 -0.034 0.000 2.914 121 V HA 0.651 4.771 4.120 -0.001 0.000 0.314 121 V C -1.076 174.992 176.094 -0.043 0.000 1.084 121 V CA -1.006 61.269 62.300 -0.042 0.000 0.963 121 V CB 1.993 33.796 31.823 -0.032 0.000 1.025 121 V HN 0.676 nan 8.190 nan 0.000 0.432 122 L N 8.042 129.234 121.223 -0.053 0.000 2.264 122 L HA 0.655 4.994 4.340 -0.001 0.000 0.289 122 L C -2.292 174.552 176.870 -0.045 0.000 1.044 122 L CA -1.592 53.212 54.840 -0.060 0.000 0.807 122 L CB 1.028 43.040 42.059 -0.078 0.000 1.192 122 L HN 0.509 nan 8.230 nan 0.000 0.425 123 P HA 0.056 nan 4.420 nan 0.000 0.264 123 P C -2.122 175.180 177.300 0.005 0.000 1.179 123 P CA -0.712 62.406 63.100 0.029 0.000 0.763 123 P CB 0.035 31.805 31.700 0.118 0.000 0.806 124 P HA -0.215 nan 4.420 nan 0.000 0.217 124 P C 1.120 178.442 177.300 0.038 0.000 1.148 124 P CA 1.549 64.669 63.100 0.033 0.000 0.834 124 P CB -0.521 31.208 31.700 0.049 0.000 0.783 125 H N -1.341 117.721 119.070 -0.014 0.000 2.543 125 H HA 0.155 4.711 4.556 -0.001 0.000 0.269 125 H C 0.994 176.315 175.328 -0.011 0.000 1.005 125 H CA 0.477 56.518 56.048 -0.011 0.000 1.146 125 H CB -0.699 29.058 29.762 -0.009 0.000 1.353 125 H HN 0.211 nan 8.280 nan 0.000 0.595 126 L N 0.243 121.241 121.223 -0.375 0.000 2.966 126 L HA 0.283 4.623 4.340 -0.001 0.000 0.262 126 L C 0.811 177.591 176.870 -0.151 0.000 1.165 126 L CA -0.240 54.408 54.840 -0.320 0.000 0.978 126 L CB 0.463 42.290 42.059 -0.386 0.000 1.337 126 L HN -0.019 nan 8.230 nan 0.000 0.563 138 D N -1.142 119.170 120.400 -0.146 0.000 2.490 138 D HA 0.250 4.890 4.640 -0.001 0.000 0.232 138 D C 0.358 176.580 176.300 -0.130 0.000 1.053 138 D CA -0.527 53.407 54.000 -0.111 0.000 0.914 138 D CB 1.028 41.829 40.800 0.003 0.000 1.431 138 D HN 0.117 nan 8.370 nan 0.000 0.483 139 W N 0.621 121.944 121.300 0.038 0.000 2.392 139 W HA -0.026 4.633 4.660 -0.001 0.000 0.279 139 W C 1.244 177.795 176.519 0.053 0.000 1.225 139 W CA 0.434 57.807 57.345 0.047 0.000 1.233 139 W CB 0.068 29.563 29.460 0.058 0.000 1.122 139 W HN 0.474 nan 8.180 nan 0.000 0.561 140 D N -0.631 119.908 120.400 0.233 0.000 2.269 140 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 140 D C 1.691 178.051 176.300 0.101 0.000 0.963 140 D CA 1.101 55.207 54.000 0.176 0.000 0.864 140 D CB -0.466 40.413 40.800 0.132 0.000 0.936 140 D HN 0.371 nan 8.370 nan 0.000 0.505 141 Q N -0.249 119.575 119.800 0.039 0.000 2.451 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.206 141 Q C 0.130 176.105 176.000 -0.042 0.000 0.947 141 Q CA 0.247 56.039 55.803 -0.018 0.000 0.937 141 Q CB 0.801 29.509 28.738 -0.050 0.000 1.025 141 Q HN 0.190 nan 8.270 nan 0.000 0.511 142 I N 1.781 122.348 120.570 -0.005 0.000 2.312 142 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 142 I C -0.351 175.741 176.117 -0.041 0.000 1.031 142 I CA -0.226 61.068 61.300 -0.009 0.000 1.293 142 I CB 0.791 38.826 38.000 0.058 0.000 1.403 142 I HN -0.230 nan 8.210 nan 0.000 0.484 143 V N 7.335 127.176 119.914 -0.121 0.000 2.686 143 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 143 V C -0.075 175.944 176.094 -0.125 0.000 1.065 143 V CA -0.779 61.364 62.300 -0.262 0.000 0.894 143 V CB 2.653 34.230 31.823 -0.410 0.000 1.004 143 V HN 0.373 nan 8.190 nan 0.000 0.424 144 V N 3.065 122.928 119.914 -0.085 0.000 2.407 144 V HA 0.403 4.523 4.120 -0.001 0.000 0.278 144 V C -0.199 175.930 176.094 0.058 0.000 1.037 144 V CA -0.389 61.923 62.300 0.019 0.000 0.900 144 V CB 1.652 33.508 31.823 0.055 0.000 0.983 144 V HN 0.864 nan 8.190 nan 0.000 0.459 145 D N 3.397 123.860 120.400 0.105 0.000 2.274 145 D HA 0.327 4.966 4.640 -0.001 0.000 0.239 145 D C 0.463 176.737 176.300 -0.044 0.000 1.104 145 D CA -0.221 53.834 54.000 0.091 0.000 0.840 145 D CB 2.108 43.007 40.800 0.164 0.000 1.100 145 D HN 0.434 nan 8.370 nan 0.000 0.477 146 V N 1.206 121.006 119.914 -0.190 0.000 3.319 146 V HA 0.459 4.579 4.120 -0.001 0.000 0.317 146 V C 1.145 177.187 176.094 -0.086 0.000 1.411 146 V CA 0.355 62.545 62.300 -0.184 0.000 1.112 146 V CB 0.172 31.660 31.823 -0.557 0.000 1.031 146 V HN 0.718 nan 8.190 nan 0.000 0.448 147 G N 0.058 108.798 108.800 -0.099 0.000 2.157 147 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.248 147 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.248 147 G C 0.397 175.238 174.900 -0.098 0.000 0.979 147 G CA 0.262 45.322 45.100 -0.066 0.000 0.650 147 G HN 1.630 nan 8.290 nan 0.000 0.529 148 A N -0.326 122.393 122.820 -0.169 0.000 2.286 148 A HA 0.835 5.154 4.320 -0.001 0.000 0.286 148 A C 1.212 178.671 177.584 -0.209 0.000 1.097 148 A CA 0.885 52.826 52.037 -0.160 0.000 0.821 148 A CB 1.015 19.913 19.000 -0.170 0.000 1.076 148 A HN 0.813 nan 8.150 nan 0.000 0.490 149 S N -0.627 114.987 115.700 -0.144 0.000 2.603 149 S HA 0.292 4.761 4.470 -0.001 0.000 0.232 149 S C 0.273 174.808 174.600 -0.108 0.000 1.016 149 S CA 0.409 58.529 58.200 -0.132 0.000 0.976 149 S CB -0.140 63.016 63.200 -0.073 0.000 0.921 149 S HN 1.286 nan 8.310 nan 0.000 0.516 150 S N -0.076 115.564 115.700 -0.099 0.000 2.615 150 S HA 0.481 4.950 4.470 -0.001 0.000 0.269 150 S C 0.090 174.659 174.600 -0.051 0.000 1.161 150 S CA -0.816 57.349 58.200 -0.057 0.000 0.817 150 S CB 1.528 64.711 63.200 -0.028 0.000 1.131 150 S HN -0.003 nan 8.310 nan 0.000 0.467 151 K N 0.454 120.843 120.400 -0.018 0.000 2.057 151 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 151 K C 1.388 177.990 176.600 0.003 0.000 1.049 151 K CA 2.097 58.383 56.287 -0.002 0.000 0.931 151 K CB -0.377 32.138 32.500 0.024 0.000 0.714 151 K HN 0.646 nan 8.250 nan 0.000 0.440 152 E N 0.747 120.950 120.200 0.005 0.000 2.085 152 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 152 E C 1.788 178.394 176.600 0.011 0.000 0.994 152 E CA 1.507 57.914 56.400 0.010 0.000 0.801 152 E CB -0.066 29.638 29.700 0.008 0.000 0.743 152 E HN 0.437 nan 8.360 nan 0.000 0.453 153 E N 0.100 120.299 120.200 -0.002 0.000 2.077 153 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 153 E C 1.958 178.573 176.600 0.024 0.000 0.989 153 E CA 1.036 57.437 56.400 0.002 0.000 0.800 153 E CB -0.117 29.572 29.700 -0.020 0.000 0.746 153 E HN 0.249 nan 8.360 nan 0.000 0.452 154 A N 0.968 123.791 122.820 0.005 0.000 1.933 154 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 154 A C 1.908 179.591 177.584 0.164 0.000 1.175 154 A CA 1.671 53.736 52.037 0.047 0.000 0.628 154 A CB -0.467 18.480 19.000 -0.089 0.000 0.814 154 A HN 0.340 nan 8.150 nan 0.000 0.444 155 E N -0.883 119.370 120.200 0.089 0.000 2.072 155 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 155 E C 2.039 178.674 176.600 0.059 0.000 0.985 155 E CA 1.134 57.583 56.400 0.082 0.000 0.801 155 E CB -0.092 29.639 29.700 0.051 0.000 0.750 155 E HN 0.656 nan 8.360 nan 0.000 0.452 156 E N 0.992 121.220 120.200 0.047 0.000 2.153 156 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 156 E C 1.737 178.355 176.600 0.030 0.000 0.988 156 E CA 1.231 57.650 56.400 0.030 0.000 0.811 156 E CB -0.089 29.625 29.700 0.024 0.000 0.746 156 E HN 0.224 nan 8.360 nan 0.000 0.466 157 M N -1.444 118.196 119.600 0.068 0.000 2.557 157 M HA 0.096 4.575 4.480 -0.001 0.000 0.259 157 M C 1.269 177.522 176.300 -0.078 0.000 1.086 157 M CA 1.155 56.492 55.300 0.061 0.000 1.096 157 M CB 0.303 33.027 32.600 0.207 0.000 1.424 157 M HN 0.364 nan 8.290 nan 0.000 0.488 158 G N -0.281 108.473 108.800 -0.077 0.000 2.192 158 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.193 158 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.193 158 G C -0.094 174.652 174.900 -0.257 0.000 0.999 158 G CA -0.791 44.197 45.100 -0.187 0.000 0.659 158 G HN 0.318 nan 8.290 nan 0.000 0.503 159 F N 1.920 121.831 119.950 -0.064 0.000 2.399 159 F HA 0.775 5.302 4.527 -0.001 0.000 0.342 159 F C 1.150 176.916 175.800 -0.057 0.000 1.106 159 F CA -0.144 57.796 58.000 -0.100 0.000 1.196 159 F CB 0.824 39.715 39.000 -0.180 0.000 1.163 159 F HN -0.094 nan 8.300 nan 0.000 0.547 160 R N 0.811 121.387 120.500 0.127 0.000 2.774 160 R HA 0.418 4.758 4.340 -0.001 0.000 0.272 160 R C -1.475 174.876 176.300 0.085 0.000 1.000 160 R CA -1.175 54.976 56.100 0.085 0.000 0.906 160 R CB 1.669 32.004 30.300 0.058 0.000 1.227 160 R HN 0.340 nan 8.270 nan 0.000 0.468 161 V N 1.694 121.655 119.914 0.078 0.000 2.584 161 V HA 0.118 4.237 4.120 -0.001 0.000 0.303 161 V C 1.501 177.641 176.094 0.076 0.000 1.035 161 V CA 2.128 64.476 62.300 0.079 0.000 1.172 161 V CB 0.421 32.290 31.823 0.076 0.000 0.896 161 V HN 1.105 nan 8.190 nan 0.000 0.486 162 G N 3.678 112.524 108.800 0.077 0.000 2.194 162 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 162 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 162 G C 0.345 175.280 174.900 0.058 0.000 0.987 162 G CA 0.014 45.160 45.100 0.077 0.000 0.635 162 G HN 0.748 nan 8.290 nan 0.000 0.520 163 T N 1.801 116.400 114.554 0.075 0.000 2.908 163 T HA 0.430 4.779 4.350 -0.001 0.000 0.301 163 T C 0.870 175.637 174.700 0.113 0.000 1.019 163 T CA 0.643 62.797 62.100 0.090 0.000 1.152 163 T CB 1.497 70.443 68.868 0.130 0.000 0.966 163 T HN 1.438 nan 8.240 nan 0.000 0.540 164 V N 1.365 121.295 119.914 0.027 0.000 2.834 164 V HA 1.039 5.159 4.120 -0.001 0.000 0.313 164 V C 0.313 176.520 176.094 0.188 0.000 1.060 164 V CA -0.679 61.609 62.300 -0.021 0.000 0.989 164 V CB 1.659 33.211 31.823 -0.450 0.000 1.041 164 V HN 0.965 nan 8.190 nan 0.000 0.459 165 G N 1.678 110.490 108.800 0.021 0.000 2.672 165 G HA2 0.717 4.676 3.960 -0.001 0.000 0.292 165 G HA3 0.717 4.676 3.960 -0.001 0.000 0.292 165 G C -1.536 173.242 174.900 -0.204 0.000 1.375 165 G CA -0.717 44.212 45.100 -0.285 0.000 0.890 165 G HN 0.833 nan 8.290 nan 0.000 0.476 166 E N -0.585 119.494 120.200 -0.202 0.000 2.369 166 E HA 0.464 4.813 4.350 -0.001 0.000 0.270 166 E C -0.935 175.686 176.600 0.034 0.000 0.909 166 E CA -0.821 55.558 56.400 -0.035 0.000 0.775 166 E CB 2.027 31.811 29.700 0.140 0.000 1.270 166 E HN 0.266 nan 8.360 nan 0.000 0.445 167 F N 1.512 121.588 119.950 0.210 0.000 2.629 167 F HA 0.058 4.584 4.527 -0.002 0.000 0.377 167 F C 1.002 176.871 175.800 0.115 0.000 1.101 167 F CA -0.367 57.670 58.000 0.061 0.000 1.301 167 F CB -0.247 38.666 39.000 -0.143 0.000 1.062 167 F HN 0.375 nan 8.300 nan 0.000 0.583 168 A N 5.613 128.599 122.820 0.277 0.000 2.462 168 A HA 0.416 4.735 4.320 -0.001 0.000 0.243 168 A C -2.202 175.544 177.584 0.271 0.000 1.076 168 A CA -1.282 50.922 52.037 0.278 0.000 0.773 168 A CB -0.652 18.573 19.000 0.376 0.000 1.010 168 A HN 0.479 nan 8.150 nan 0.000 0.493 169 P HA 0.188 nan 4.420 nan 0.000 0.268 169 P C -0.772 176.653 177.300 0.208 0.000 1.205 169 P CA 0.134 63.392 63.100 0.263 0.000 0.771 169 P CB 0.302 32.156 31.700 0.257 0.000 0.858 170 N N 1.454 120.273 118.700 0.199 0.000 2.932 170 N HA 0.184 4.924 4.740 -0.001 0.000 0.242 170 N C -1.647 173.977 175.510 0.192 0.000 1.351 170 N CA -0.319 52.825 53.050 0.157 0.000 0.785 170 N CB 0.304 38.839 38.487 0.080 0.000 1.501 170 N HN 0.287 nan 8.380 nan 0.000 0.584 171 F N 2.153 122.166 119.950 0.105 0.000 2.421 171 F HA 0.378 4.905 4.527 -0.001 0.000 0.358 171 F C -0.128 175.741 175.800 0.115 0.000 1.115 171 F CA 0.245 58.327 58.000 0.137 0.000 1.160 171 F CB 0.860 39.944 39.000 0.140 0.000 1.123 171 F HN 0.101 nan 8.300 nan 0.000 0.508 172 T N 6.844 121.273 114.554 -0.207 0.000 2.912 172 T HA 0.268 4.618 4.350 -0.001 0.000 0.326 172 T C -0.318 174.307 174.700 -0.125 0.000 1.080 172 T CA -0.618 61.431 62.100 -0.085 0.000 1.000 172 T CB 0.563 69.400 68.868 -0.053 0.000 1.008 172 T HN 0.564 nan 8.240 nan 0.000 0.473 173 R N 3.846 124.327 120.500 -0.032 0.000 2.216 173 R HA 0.363 4.703 4.340 -0.001 0.000 0.332 173 R C 0.649 176.937 176.300 -0.019 0.000 1.056 173 R CA -0.381 55.711 56.100 -0.015 0.000 0.901 173 R CB 0.175 30.395 30.300 -0.133 0.000 1.039 173 R HN 0.634 nan 8.270 nan 0.000 0.456 174 L N 3.417 124.658 121.223 0.029 0.000 2.162 174 L HA 0.045 4.385 4.340 -0.001 0.000 0.205 174 L C 0.436 177.304 176.870 -0.003 0.000 1.086 174 L CA 0.634 55.483 54.840 0.015 0.000 0.778 174 L CB -0.306 41.776 42.059 0.039 0.000 0.928 174 L HN 0.735 nan 8.230 nan 0.000 0.446 175 N N -2.904 115.796 118.700 -0.001 0.000 3.588 175 N HA -0.022 4.717 4.740 -0.001 0.000 0.340 175 N C 0.458 175.909 175.510 -0.098 0.000 1.609 175 N CA -0.399 52.627 53.050 -0.041 0.000 0.811 175 N CB 0.211 38.695 38.487 -0.004 0.000 2.184 175 N HN -0.173 nan 8.380 nan 0.000 0.577 176 E N -1.039 119.062 120.200 -0.164 0.000 2.097 176 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 176 E C 0.700 177.125 176.600 -0.291 0.000 1.000 176 E CA 2.123 58.313 56.400 -0.350 0.000 0.804 176 E CB -0.138 29.213 29.700 -0.582 0.000 0.740 176 E HN 0.586 nan 8.360 nan 0.000 0.454 177 H N -1.370 117.817 119.070 0.195 0.000 2.800 177 H HA 0.313 4.868 4.556 -0.001 0.000 0.257 177 H C 0.318 175.911 175.328 0.441 0.000 0.967 177 H CA 0.033 56.271 56.048 0.318 0.000 1.192 177 H CB 0.377 30.266 29.762 0.212 0.000 1.441 177 H HN -0.052 nan 8.280 nan 0.000 0.461 178 R N 1.226 121.974 120.500 0.413 0.000 2.404 178 R HA 0.424 4.763 4.340 -0.001 0.000 0.291 178 R C -0.694 175.853 176.300 0.412 0.000 1.025 178 R CA -0.454 55.852 56.100 0.344 0.000 0.991 178 R CB 1.247 31.645 30.300 0.164 0.000 1.053 178 R HN 0.072 nan 8.270 nan 0.000 0.479 179 F N -1.716 118.287 119.950 0.090 0.000 2.678 179 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 179 F C -1.581 174.167 175.800 -0.087 0.000 1.118 179 F CA -1.292 56.695 58.000 -0.022 0.000 0.959 179 F CB 1.671 40.700 39.000 0.048 0.000 1.305 179 F HN 0.542 nan 8.300 nan 0.000 0.443 180 A N 1.618 124.352 122.820 -0.144 0.000 2.393 180 A HA 0.883 5.202 4.320 -0.001 0.000 0.306 180 A C -0.795 176.691 177.584 -0.164 0.000 1.050 180 A CA -0.407 51.533 52.037 -0.163 0.000 0.724 180 A CB 1.780 20.739 19.000 -0.068 0.000 1.248 180 A HN 1.342 nan 8.150 nan 0.000 0.424 181 T N 1.527 116.027 114.554 -0.090 0.000 2.893 181 T HA 0.618 4.968 4.350 -0.001 0.000 0.337 181 T C -3.314 171.404 174.700 0.030 0.000 1.587 181 T CA -0.869 61.233 62.100 0.003 0.000 1.066 181 T CB 1.612 70.548 68.868 0.114 0.000 1.414 181 T HN 0.302 nan 8.240 nan 0.000 0.488 182 P HA 0.327 nan 4.420 nan 0.000 0.269 182 P C -0.632 176.706 177.300 0.063 0.000 1.209 182 P CA 0.541 63.577 63.100 -0.108 0.000 0.776 182 P CB -0.250 31.347 31.700 -0.172 0.000 0.876 183 Y N -1.413 119.031 120.300 0.239 0.000 4.134 183 Y HA -0.219 4.330 4.550 -0.001 0.000 0.234 183 Y C 1.247 177.237 175.900 0.150 0.000 1.200 183 Y CA -0.503 57.711 58.100 0.189 0.000 1.958 183 Y CB -2.521 36.041 38.460 0.170 0.000 1.605 183 Y HN 0.297 nan 8.280 nan 0.000 0.690 184 L N -0.119 121.242 121.223 0.230 0.000 2.127 184 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 184 L C 1.356 178.305 176.870 0.133 0.000 1.089 184 L CA 1.525 56.462 54.840 0.162 0.000 0.757 184 L CB -0.155 41.937 42.059 0.055 0.000 0.899 184 L HN 0.266 nan 8.230 nan 0.000 0.434 185 D N 0.203 120.706 120.400 0.172 0.000 2.365 185 D HA 0.033 4.672 4.640 -0.001 0.000 0.237 185 D C -0.223 176.176 176.300 0.165 0.000 1.190 185 D CA 0.092 54.189 54.000 0.161 0.000 0.867 185 D CB 0.897 41.855 40.800 0.263 0.000 1.050 185 D HN -0.034 nan 8.370 nan 0.000 0.491 186 D N 2.566 122.903 120.400 -0.105 0.000 2.571 186 D HA 0.092 4.731 4.640 -0.001 0.000 0.239 186 D C 1.087 177.306 176.300 -0.135 0.000 1.267 186 D CA -0.204 53.640 54.000 -0.260 0.000 0.823 186 D CB 0.273 40.525 40.800 -0.913 0.000 1.056 186 D HN 0.167 nan 8.370 nan 0.000 0.494 187 R N 0.182 120.679 120.500 -0.005 0.000 2.152 187 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 187 R C 2.006 178.376 176.300 0.116 0.000 1.117 187 R CA 0.359 56.492 56.100 0.055 0.000 0.981 187 R CB -0.476 29.890 30.300 0.109 0.000 0.870 187 R HN 0.402 nan 8.270 nan 0.000 0.451 188 I N -0.136 120.511 120.570 0.128 0.000 2.353 188 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 188 I C 1.474 177.685 176.117 0.155 0.000 1.119 188 I CA 1.077 62.485 61.300 0.180 0.000 1.417 188 I CB 0.101 38.206 38.000 0.175 0.000 1.078 188 I HN 0.086 nan 8.210 nan 0.000 0.421 189 C N 0.022 119.358 119.300 0.061 0.000 2.467 189 C HA -0.025 4.434 4.460 -0.001 0.000 0.279 189 C C 2.491 177.480 174.990 -0.003 0.000 1.347 189 C CA 0.042 59.070 59.018 0.017 0.000 1.748 189 C CB -0.725 27.003 27.740 -0.020 0.000 1.977 189 C HN 0.578 nan 8.230 nan 0.000 0.501 190 L N 0.505 121.729 121.223 0.001 0.000 2.046 190 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 190 L C 2.313 179.196 176.870 0.022 0.000 1.077 190 L CA 1.992 56.832 54.840 -0.001 0.000 0.747 190 L CB -1.153 40.906 42.059 -0.001 0.000 0.896 190 L HN 0.503 nan 8.230 nan 0.000 0.432 191 Y N 0.291 120.578 120.300 -0.022 0.000 2.145 191 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 191 Y C 2.351 178.228 175.900 -0.038 0.000 1.145 191 Y CA 1.911 59.996 58.100 -0.026 0.000 1.148 191 Y CB -0.758 37.688 38.460 -0.024 0.000 0.981 191 Y HN 0.216 nan 8.280 nan 0.000 0.507 192 A N 0.838 123.515 122.820 -0.239 0.000 1.902 192 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 192 A C 2.515 179.931 177.584 -0.280 0.000 1.181 192 A CA 1.904 53.750 52.037 -0.319 0.000 0.623 192 A CB -0.967 17.980 19.000 -0.088 0.000 0.818 192 A HN 0.686 nan 8.150 nan 0.000 0.443 193 M N -0.554 118.939 119.600 -0.177 0.000 2.117 193 M HA -0.106 4.373 4.480 -0.001 0.000 0.262 193 M C 1.902 178.097 176.300 -0.175 0.000 1.065 193 M CA 1.756 56.966 55.300 -0.151 0.000 1.114 193 M CB -0.288 32.257 32.600 -0.091 0.000 1.361 193 M HN 0.437 nan 8.290 nan 0.000 0.408 194 I N -0.001 120.463 120.570 -0.178 0.000 2.315 194 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 194 I C 2.311 178.308 176.117 -0.199 0.000 1.117 194 I CA 1.033 62.248 61.300 -0.142 0.000 1.404 194 I CB -0.491 37.460 38.000 -0.082 0.000 1.071 194 I HN 0.321 nan 8.210 nan 0.000 0.419 195 E N 0.937 120.920 120.200 -0.363 0.000 2.072 195 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 195 E C 2.349 178.819 176.600 -0.217 0.000 0.985 195 E CA 1.373 57.578 56.400 -0.325 0.000 0.801 195 E CB -0.198 29.194 29.700 -0.515 0.000 0.750 195 E HN 0.477 nan 8.360 nan 0.000 0.452 196 A N 1.636 124.320 122.820 -0.228 0.000 1.908 196 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 196 A C 2.437 179.898 177.584 -0.206 0.000 1.181 196 A CA 2.124 54.044 52.037 -0.195 0.000 0.627 196 A CB -0.585 18.297 19.000 -0.197 0.000 0.818 196 A HN 0.273 nan 8.150 nan 0.000 0.445 197 A N -0.259 122.423 122.820 -0.229 0.000 1.902 197 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 197 A C 2.232 179.756 177.584 -0.101 0.000 1.181 197 A CA 1.451 53.311 52.037 -0.294 0.000 0.623 197 A CB -0.455 18.407 19.000 -0.231 0.000 0.818 197 A HN 0.550 nan 8.150 nan 0.000 0.443 198 R N -0.638 119.835 120.500 -0.045 0.000 2.148 198 R HA -0.073 4.266 4.340 -0.001 0.000 0.223 198 R C 1.800 178.101 176.300 0.001 0.000 1.088 198 R CA 1.372 57.480 56.100 0.013 0.000 0.985 198 R CB -0.187 30.110 30.300 -0.004 0.000 0.880 198 R HN 0.679 nan 8.270 nan 0.000 0.451 199 Q N 0.324 120.099 119.800 -0.042 0.000 2.392 199 Q HA 0.082 4.421 4.340 -0.001 0.000 0.203 199 Q C -0.120 175.863 176.000 -0.028 0.000 0.917 199 Q CA -0.334 55.450 55.803 -0.031 0.000 0.939 199 Q CB 0.330 29.037 28.738 -0.051 0.000 1.063 199 Q HN 0.052 nan 8.270 nan 0.000 0.516 200 L N 1.614 122.805 121.223 -0.053 0.000 2.628 200 L HA 0.018 4.357 4.340 -0.001 0.000 0.274 200 L C 0.727 177.625 176.870 0.047 0.000 1.209 200 L CA 0.725 55.534 54.840 -0.051 0.000 0.930 200 L CB 0.281 42.241 42.059 -0.165 0.000 1.183 200 L HN 0.059 nan 8.230 nan 0.000 0.492 201 G N 3.124 111.960 108.800 0.061 0.000 2.714 201 G HA2 0.136 4.095 3.960 -0.001 0.000 0.197 201 G HA3 0.136 4.095 3.960 -0.001 0.000 0.197 201 G C -0.701 174.282 174.900 0.139 0.000 1.449 201 G CA -0.302 44.849 45.100 0.084 0.000 1.065 201 G HN 0.582 nan 8.290 nan 0.000 0.575 202 D N -0.675 119.772 120.400 0.078 0.000 2.382 202 D HA 0.480 5.120 4.640 -0.001 0.000 0.240 202 D C -0.235 176.121 176.300 0.093 0.000 1.146 202 D CA 0.794 54.805 54.000 0.018 0.000 0.897 202 D CB 0.992 41.785 40.800 -0.011 0.000 1.197 202 D HN 0.735 nan 8.370 nan 0.000 0.432 203 H N -2.949 116.133 119.070 0.021 0.000 3.079 203 H HA 0.427 4.983 4.556 -0.001 0.000 0.356 203 H C 0.216 175.559 175.328 0.027 0.000 1.221 203 H CA -0.850 55.212 56.048 0.023 0.000 1.185 203 H CB 1.360 31.127 29.762 0.009 0.000 1.882 203 H HN 0.349 nan 8.280 nan 0.000 0.543 204 E N 1.956 122.233 120.200 0.128 0.000 2.190 204 E HA 0.199 4.548 4.350 -0.001 0.000 0.191 204 E C 0.528 177.211 176.600 0.138 0.000 0.978 204 E CA 0.394 56.841 56.400 0.078 0.000 0.839 204 E CB 0.164 29.904 29.700 0.065 0.000 0.787 204 E HN 0.700 nan 8.360 nan 0.000 0.473 205 A N 1.378 124.321 122.820 0.205 0.000 2.425 205 A HA 0.052 4.372 4.320 -0.001 0.000 0.242 205 A C -0.333 177.400 177.584 0.249 0.000 1.077 205 A CA -0.145 51.998 52.037 0.177 0.000 0.781 205 A CB 0.501 19.566 19.000 0.108 0.000 1.020 205 A HN 0.211 nan 8.150 nan 0.000 0.494 206 D N 1.274 121.788 120.400 0.190 0.000 2.365 206 D HA 0.435 5.074 4.640 -0.001 0.000 0.237 206 D C -0.589 175.834 176.300 0.205 0.000 1.190 206 D CA 0.207 54.340 54.000 0.222 0.000 0.867 206 D CB -0.004 40.944 40.800 0.246 0.000 1.050 206 D HN 0.339 nan 8.370 nan 0.000 0.491 207 I N 4.085 124.736 120.570 0.134 0.000 2.354 207 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 207 I C -0.678 175.479 176.117 0.067 0.000 0.989 207 I CA -0.936 60.401 61.300 0.061 0.000 1.188 207 I CB 1.129 39.025 38.000 -0.173 0.000 1.342 207 I HN 0.303 nan 8.210 nan 0.000 0.457 208 Y N 6.294 126.673 120.300 0.130 0.000 2.334 208 Y HA 0.441 4.991 4.550 -0.001 0.000 0.336 208 Y C -0.082 175.870 175.900 0.087 0.000 0.960 208 Y CA -0.882 57.303 58.100 0.141 0.000 1.164 208 Y CB 1.382 39.864 38.460 0.037 0.000 1.155 208 Y HN 0.274 nan 8.280 nan 0.000 0.478 209 I N 5.263 125.982 120.570 0.247 0.000 2.321 209 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 209 I C -0.468 175.742 176.117 0.155 0.000 0.998 209 I CA -0.780 60.605 61.300 0.141 0.000 1.227 209 I CB 1.055 39.135 38.000 0.133 0.000 1.368 209 I HN 0.257 nan 8.210 nan 0.000 0.466 210 V N 5.403 125.378 119.914 0.102 0.000 2.444 210 V HA 0.536 4.655 4.120 -0.001 0.000 0.294 210 V C 0.626 176.759 176.094 0.064 0.000 1.022 210 V CA -0.741 61.613 62.300 0.090 0.000 0.850 210 V CB 1.864 33.732 31.823 0.074 0.000 0.992 210 V HN 0.893 nan 8.190 nan 0.000 0.426 211 G N 3.242 112.078 108.800 0.061 0.000 2.448 211 G HA2 0.447 4.407 3.960 -0.001 0.000 0.309 211 G HA3 0.447 4.407 3.960 -0.001 0.000 0.309 211 G C 0.309 175.242 174.900 0.054 0.000 1.027 211 G CA -0.050 45.080 45.100 0.050 0.000 1.104 211 G HN 0.829 nan 8.290 nan 0.000 0.428 212 S N 0.853 116.595 115.700 0.070 0.000 2.632 212 S HA 0.678 5.148 4.470 -0.001 0.000 0.271 212 S C 0.372 175.016 174.600 0.073 0.000 1.260 212 S CA -0.444 57.797 58.200 0.068 0.000 1.010 212 S CB 1.719 64.963 63.200 0.074 0.000 0.965 212 S HN 1.164 nan 8.310 nan 0.000 0.534 213 V N -0.423 119.516 119.914 0.041 0.000 2.850 213 V HA 0.575 4.694 4.120 -0.001 0.000 0.315 213 V C 0.205 176.301 176.094 0.004 0.000 1.064 213 V CA -1.060 61.256 62.300 0.026 0.000 0.979 213 V CB 0.521 32.347 31.823 0.005 0.000 1.039 213 V HN 1.034 nan 8.190 nan 0.000 0.452 214 Q N -0.475 119.321 119.800 -0.008 0.000 2.461 214 Q HA -0.247 4.092 4.340 -0.001 0.000 0.273 214 Q C 1.207 177.163 176.000 -0.073 0.000 1.163 214 Q CA 1.083 56.865 55.803 -0.034 0.000 0.929 214 Q CB -0.930 27.789 28.738 -0.032 0.000 1.334 214 Q HN 0.972 nan 8.270 nan 0.000 0.499 215 E N 1.189 121.308 120.200 -0.136 0.000 2.110 215 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 215 E C 1.142 177.594 176.600 -0.245 0.000 0.988 215 E CA 1.137 57.379 56.400 -0.263 0.000 0.804 215 E CB 0.265 29.595 29.700 -0.617 0.000 0.745 215 E HN 0.449 nan 8.360 nan 0.000 0.458 216 E N 0.149 120.219 120.200 -0.216 0.000 2.482 216 E HA -0.056 4.293 4.350 -0.001 0.000 0.196 216 E C 1.459 178.029 176.600 -0.049 0.000 1.047 216 E CA 0.607 56.939 56.400 -0.114 0.000 0.869 216 E CB 0.503 30.161 29.700 -0.070 0.000 0.836 216 E HN 0.223 nan 8.360 nan 0.000 0.520 217 V N -3.443 116.442 119.914 -0.049 0.000 2.940 217 V HA 0.634 4.754 4.120 -0.001 0.000 0.366 217 V C 0.755 176.835 176.094 -0.023 0.000 1.353 217 V CA 0.042 62.328 62.300 -0.024 0.000 1.232 217 V CB 0.197 32.009 31.823 -0.017 0.000 1.278 217 V HN 0.110 nan 8.190 nan 0.000 0.546 218 G N 0.976 109.757 108.800 -0.030 0.000 2.186 218 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.130 218 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.130 218 G C 0.124 175.007 174.900 -0.030 0.000 1.031 218 G CA -0.339 44.748 45.100 -0.022 0.000 0.697 218 G HN 1.153 nan 8.290 nan 0.000 0.494 219 L N -2.186 119.008 121.223 -0.048 0.000 3.717 219 L HA -0.281 4.058 4.340 -0.001 0.000 0.411 219 L C 2.107 178.959 176.870 -0.031 0.000 1.233 219 L CA 1.305 56.118 54.840 -0.045 0.000 0.917 219 L CB -1.631 40.411 42.059 -0.028 0.000 1.902 219 L HN 0.493 nan 8.230 nan 0.000 0.894 220 R N 0.445 120.925 120.500 -0.033 0.000 2.093 220 R HA 0.003 4.343 4.340 -0.001 0.000 0.224 220 R C 2.271 178.557 176.300 -0.023 0.000 1.101 220 R CA 1.308 57.392 56.100 -0.028 0.000 0.979 220 R CB -0.194 30.087 30.300 -0.032 0.000 0.877 220 R HN 0.561 nan 8.270 nan 0.000 0.441 221 G N 0.756 109.545 108.800 -0.018 0.000 2.402 221 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 221 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 221 G C 1.521 176.422 174.900 0.001 0.000 1.162 221 G CA 0.660 45.756 45.100 -0.007 0.000 0.777 221 G HN 0.376 nan 8.290 nan 0.000 0.539 222 A N 0.427 123.249 122.820 0.003 0.000 2.015 222 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 222 A C 2.269 179.856 177.584 0.005 0.000 1.163 222 A CA 1.639 53.680 52.037 0.007 0.000 0.646 222 A CB -0.388 18.617 19.000 0.009 0.000 0.806 222 A HN 0.359 nan 8.150 nan 0.000 0.448 223 R N 0.082 120.583 120.500 0.002 0.000 2.073 223 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 223 R C 2.118 178.435 176.300 0.029 0.000 1.134 223 R CA 2.195 58.301 56.100 0.010 0.000 0.952 223 R CB -0.431 29.866 30.300 -0.005 0.000 0.850 223 R HN 0.517 nan 8.270 nan 0.000 0.433 224 V N -2.090 117.830 119.914 0.010 0.000 2.591 224 V HA 0.088 4.207 4.120 -0.001 0.000 0.249 224 V C 2.232 178.354 176.094 0.047 0.000 1.053 224 V CA 1.428 63.739 62.300 0.020 0.000 1.068 224 V CB -0.744 31.066 31.823 -0.021 0.000 0.689 224 V HN 0.336 nan 8.190 nan 0.000 0.462 225 A N 0.917 123.748 122.820 0.018 0.000 1.902 225 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 225 A C 2.443 180.011 177.584 -0.027 0.000 1.181 225 A CA 2.293 54.330 52.037 -0.002 0.000 0.623 225 A CB -1.012 17.989 19.000 0.000 0.000 0.818 225 A HN 0.588 nan 8.150 nan 0.000 0.443 226 S N -1.716 113.976 115.700 -0.012 0.000 2.382 226 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 226 S C 1.800 176.373 174.600 -0.045 0.000 1.027 226 S CA 1.455 59.628 58.200 -0.044 0.000 0.991 226 S CB -0.562 62.626 63.200 -0.021 0.000 0.823 226 S HN 0.682 nan 8.310 nan 0.000 0.469 227 Y N 2.157 122.407 120.300 -0.083 0.000 2.145 227 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 227 Y C 2.439 178.281 175.900 -0.096 0.000 1.145 227 Y CA 1.218 59.272 58.100 -0.078 0.000 1.148 227 Y CB -0.576 37.849 38.460 -0.059 0.000 0.981 227 Y HN 0.236 nan 8.280 nan 0.000 0.507 228 A N -0.127 122.729 122.820 0.060 0.000 1.897 228 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 228 A C 2.192 179.658 177.584 -0.196 0.000 1.181 228 A CA 1.767 53.787 52.037 -0.028 0.000 0.620 228 A CB -0.935 18.066 19.000 0.000 0.000 0.821 228 A HN 0.552 nan 8.150 nan 0.000 0.443 229 I N -1.254 119.153 120.570 -0.271 0.000 2.406 229 I HA -0.136 4.033 4.170 -0.001 0.000 0.249 229 I C 0.769 176.645 176.117 -0.401 0.000 1.122 229 I CA 0.737 61.738 61.300 -0.498 0.000 1.431 229 I CB -0.221 37.417 38.000 -0.604 0.000 1.087 229 I HN 0.427 nan 8.210 nan 0.000 0.424 230 N N 0.556 119.077 118.700 -0.299 0.000 2.708 230 N HA -0.113 4.627 4.740 -0.001 0.000 0.255 230 N C -2.333 173.057 175.510 -0.201 0.000 1.046 230 N CA 0.109 53.007 53.050 -0.253 0.000 0.715 230 N CB -0.675 37.659 38.487 -0.255 0.000 0.895 230 N HN 0.204 nan 8.380 nan 0.000 0.545 231 P HA 0.120 nan 4.420 nan 0.000 0.274 231 P C 0.159 177.387 177.300 -0.120 0.000 1.246 231 P CA 0.014 63.033 63.100 -0.136 0.000 0.795 231 P CB 0.673 32.301 31.700 -0.121 0.000 1.006 232 E N -0.483 119.653 120.200 -0.108 0.000 2.276 232 E HA 0.099 4.448 4.350 -0.001 0.000 0.193 232 E C -0.004 176.433 176.600 -0.272 0.000 0.983 232 E CA 0.478 56.794 56.400 -0.140 0.000 0.861 232 E CB 0.293 29.948 29.700 -0.075 0.000 0.817 232 E HN 0.174 nan 8.360 nan 0.000 0.485 233 V N 0.302 120.060 119.914 -0.259 0.000 2.735 233 V HA 0.644 4.764 4.120 -0.001 0.000 0.310 233 V C -0.086 175.900 176.094 -0.180 0.000 1.061 233 V CA -0.913 61.184 62.300 -0.338 0.000 0.913 233 V CB 1.944 33.543 31.823 -0.372 0.000 1.005 233 V HN 0.138 nan 8.190 nan 0.000 0.428 234 G N 3.749 112.454 108.800 -0.158 0.000 2.687 234 G HA2 0.779 4.738 3.960 -0.001 0.000 0.301 234 G HA3 0.779 4.738 3.960 -0.001 0.000 0.301 234 G C -1.392 173.471 174.900 -0.060 0.000 1.416 234 G CA -0.428 44.619 45.100 -0.088 0.000 1.005 234 G HN 0.574 nan 8.290 nan 0.000 0.509 235 I N 1.721 122.270 120.570 -0.034 0.000 2.447 235 I HA 0.526 4.695 4.170 -0.001 0.000 0.287 235 I C 0.348 176.460 176.117 -0.007 0.000 1.023 235 I CA -0.942 60.348 61.300 -0.017 0.000 1.083 235 I CB 2.227 40.220 38.000 -0.010 0.000 1.245 235 I HN 0.576 nan 8.210 nan 0.000 0.434 236 A N 7.786 130.607 122.820 0.001 0.000 2.290 236 A HA 0.785 5.105 4.320 -0.001 0.000 0.310 236 A C -0.363 177.228 177.584 0.012 0.000 1.202 236 A CA -0.457 51.589 52.037 0.014 0.000 0.837 236 A CB 0.578 19.593 19.000 0.023 0.000 1.139 236 A HN 0.756 nan 8.150 nan 0.000 0.509 237 M N 3.000 122.608 119.600 0.013 0.000 2.044 237 M HA 0.323 4.803 4.480 -0.001 0.000 0.333 237 M C -1.030 175.278 176.300 0.014 0.000 1.004 237 M CA -0.240 55.061 55.300 0.001 0.000 0.954 237 M CB 1.097 33.686 32.600 -0.019 0.000 1.468 237 M HN 0.759 nan 8.290 nan 0.000 0.414 238 D N 1.634 122.043 120.400 0.015 0.000 2.559 238 D HA 0.566 5.206 4.640 -0.001 0.000 0.250 238 D C -1.020 175.271 176.300 -0.015 0.000 1.135 238 D CA -0.408 53.609 54.000 0.029 0.000 0.955 238 D CB 2.584 43.436 40.800 0.087 0.000 1.442 238 D HN 0.359 nan 8.370 nan 0.000 0.471 239 V N -0.974 118.922 119.914 -0.031 0.000 3.083 239 V HA 0.776 4.896 4.120 -0.001 0.000 0.306 239 V C 0.298 176.291 176.094 -0.170 0.000 1.077 239 V CA -0.150 62.100 62.300 -0.083 0.000 1.073 239 V CB 1.285 33.059 31.823 -0.082 0.000 1.081 239 V HN 0.559 nan 8.190 nan 0.000 0.474 240 T N 0.730 115.164 114.554 -0.200 0.000 2.838 240 T HA 0.670 5.019 4.350 -0.001 0.000 0.292 240 T C -0.968 173.545 174.700 -0.312 0.000 1.113 240 T CA -0.568 61.347 62.100 -0.307 0.000 1.008 240 T CB 1.156 69.946 68.868 -0.130 0.000 1.259 240 T HN 0.498 nan 8.240 nan 0.000 0.520 241 F N 1.888 121.808 119.950 -0.051 0.000 2.484 241 F HA 0.587 5.114 4.527 0.000 0.000 0.360 241 F C 0.963 176.717 175.800 -0.077 0.000 1.101 241 F CA -0.476 57.481 58.000 -0.071 0.000 1.251 241 F CB 0.444 39.409 39.000 -0.058 0.000 1.132 241 F HN 0.596 nan 8.300 nan 0.000 0.570 242 A N 3.370 126.230 122.820 0.066 0.000 2.330 242 A HA 0.499 4.818 4.320 -0.001 0.000 0.329 242 A C -0.252 177.315 177.584 -0.028 0.000 1.135 242 A CA -1.102 50.930 52.037 -0.008 0.000 0.817 242 A CB 0.828 19.783 19.000 -0.075 0.000 1.269 242 A HN 0.756 nan 8.150 nan 0.000 0.469 243 K N 0.634 121.015 120.400 -0.031 0.000 2.550 243 K HA 0.120 4.439 4.320 -0.001 0.000 0.280 243 K C 0.060 176.618 176.600 -0.070 0.000 0.987 243 K CA 0.995 57.258 56.287 -0.039 0.000 1.048 243 K CB 0.030 32.512 32.500 -0.030 0.000 0.879 243 K HN 0.863 nan 8.250 nan 0.000 0.491 244 Q N 2.357 122.122 119.800 -0.058 0.000 2.738 244 Q HA 0.475 4.814 4.340 -0.001 0.000 0.301 244 Q C -2.914 173.074 176.000 -0.020 0.000 0.901 244 Q CA -2.014 53.755 55.803 -0.057 0.000 0.756 244 Q CB 1.193 29.859 28.738 -0.120 0.000 1.463 244 Q HN 0.290 nan 8.270 nan 0.000 0.432 245 P HA 0.070 nan 4.420 nan 0.000 0.269 245 P C -1.154 176.091 177.300 -0.091 0.000 1.209 245 P CA 0.672 63.681 63.100 -0.153 0.000 0.776 245 P CB 0.029 31.607 31.700 -0.204 0.000 0.876 246 H N -0.881 118.201 119.070 0.020 0.000 2.992 246 H HA -0.170 4.386 4.556 0.001 0.000 0.266 246 H C 0.611 175.935 175.328 -0.006 0.000 1.200 246 H CA 0.916 56.968 56.048 0.007 0.000 1.135 246 H CB -1.669 28.099 29.762 0.010 0.000 1.282 246 H HN 0.557 nan 8.280 nan 0.000 0.351 247 D N 1.175 121.607 120.400 0.053 0.000 2.340 247 D HA 0.018 4.658 4.640 -0.001 0.000 0.220 247 D C 0.726 177.025 176.300 -0.001 0.000 1.039 247 D CA 0.490 54.496 54.000 0.011 0.000 0.866 247 D CB 0.089 40.879 40.800 -0.017 0.000 0.913 247 D HN 0.531 nan 8.370 nan 0.000 0.523 248 K N -0.958 119.449 120.400 0.013 0.000 3.209 248 K HA -0.163 4.156 4.320 -0.001 0.000 0.289 248 K C 1.018 177.614 176.600 -0.006 0.000 1.191 248 K CA 0.403 56.694 56.287 0.006 0.000 0.851 248 K CB -1.923 30.580 32.500 0.005 0.000 1.242 248 K HN 0.444 nan 8.250 nan 0.000 0.480 249 G N 0.199 108.992 108.800 -0.011 0.000 2.148 249 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.254 249 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.254 249 G C 0.533 175.424 174.900 -0.015 0.000 0.981 249 G CA 0.873 45.965 45.100 -0.013 0.000 0.670 249 G HN 0.436 nan 8.290 nan 0.000 0.528 250 K N -0.704 119.683 120.400 -0.021 0.000 2.379 250 K HA 0.330 4.650 4.320 -0.001 0.000 0.194 250 K C 0.925 177.509 176.600 -0.026 0.000 1.031 250 K CA 0.223 56.495 56.287 -0.026 0.000 1.037 250 K CB 0.511 32.987 32.500 -0.040 0.000 0.824 250 K HN 0.498 nan 8.250 nan 0.000 0.516 251 I N 1.143 121.700 120.570 -0.023 0.000 2.336 251 I HA 0.018 4.187 4.170 -0.001 0.000 0.292 251 I C 1.235 177.354 176.117 0.004 0.000 0.991 251 I CA -0.435 60.861 61.300 -0.007 0.000 1.227 251 I CB 1.861 39.859 38.000 -0.004 0.000 1.366 251 I HN -0.221 nan 8.210 nan 0.000 0.466 252 V N 6.292 126.214 119.914 0.015 0.000 2.331 252 V HA 0.016 4.136 4.120 -0.001 0.000 0.242 252 V C -1.703 174.397 176.094 0.009 0.000 1.034 252 V CA 0.802 63.109 62.300 0.011 0.000 1.027 252 V CB -1.321 30.511 31.823 0.014 0.000 0.667 252 V HN 0.611 nan 8.190 nan 0.000 0.457 253 P HA 0.223 nan 4.420 nan 0.000 0.271 253 P C -0.526 176.771 177.300 -0.005 0.000 1.218 253 P CA 0.299 63.404 63.100 0.007 0.000 0.780 253 P CB 0.471 32.179 31.700 0.012 0.000 0.901 254 E N 0.968 121.160 120.200 -0.014 0.000 2.288 254 E HA 0.363 4.712 4.350 -0.001 0.000 0.268 254 E C -0.487 176.095 176.600 -0.030 0.000 0.885 254 E CA -0.997 55.389 56.400 -0.024 0.000 0.767 254 E CB 1.500 31.188 29.700 -0.019 0.000 1.220 254 E HN 0.295 nan 8.360 nan 0.000 0.427 255 L N 1.514 122.712 121.223 -0.041 0.000 2.540 255 L HA 0.064 4.403 4.340 -0.001 0.000 0.276 255 L C 1.322 178.178 176.870 -0.023 0.000 1.212 255 L CA 1.129 55.946 54.840 -0.039 0.000 0.893 255 L CB -0.145 41.884 42.059 -0.049 0.000 1.138 255 L HN 1.088 nan 8.230 nan 0.000 0.491 256 G N 2.545 111.333 108.800 -0.019 0.000 2.176 256 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 256 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 256 G C 0.805 175.688 174.900 -0.028 0.000 0.979 256 G CA 0.139 45.223 45.100 -0.026 0.000 0.641 256 G HN 0.686 nan 8.290 nan 0.000 0.530 257 K N 0.524 120.912 120.400 -0.021 0.000 2.397 257 K HA 0.474 4.793 4.320 -0.001 0.000 0.202 257 K C 1.135 177.727 176.600 -0.014 0.000 1.022 257 K CA 0.465 56.742 56.287 -0.017 0.000 1.141 257 K CB 0.758 33.250 32.500 -0.014 0.000 0.857 257 K HN 1.416 nan 8.250 nan 0.000 0.514 258 G N 2.498 111.289 108.800 -0.014 0.000 2.525 258 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.685 258 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.685 258 G C -3.098 171.796 174.900 -0.011 0.000 1.290 258 G CA -1.252 43.841 45.100 -0.012 0.000 0.915 258 G HN -0.154 nan 8.290 nan 0.000 0.548 259 P HA 0.401 nan 4.420 nan 0.000 0.269 259 P C -0.109 177.184 177.300 -0.012 0.000 1.217 259 P CA -0.041 63.051 63.100 -0.014 0.000 0.783 259 P CB 0.932 32.620 31.700 -0.020 0.000 0.898 260 V N 3.258 123.165 119.914 -0.012 0.000 2.555 260 V HA 0.428 4.547 4.120 -0.001 0.000 0.302 260 V C 0.440 176.533 176.094 -0.003 0.000 1.038 260 V CA -0.392 61.904 62.300 -0.006 0.000 0.887 260 V CB 1.368 33.187 31.823 -0.006 0.000 0.991 260 V HN 0.479 nan 8.190 nan 0.000 0.434 261 M N 3.165 122.767 119.600 0.003 0.000 2.142 261 M HA 0.424 4.904 4.480 -0.001 0.000 0.299 261 M C -1.050 175.260 176.300 0.017 0.000 0.960 261 M CA -0.739 54.567 55.300 0.010 0.000 0.920 261 M CB 1.762 34.369 32.600 0.012 0.000 1.541 261 M HN 0.609 nan 8.290 nan 0.000 0.429 262 D N 2.092 122.503 120.400 0.019 0.000 2.390 262 D HA 0.249 4.888 4.640 -0.001 0.000 0.236 262 D C -0.172 176.144 176.300 0.027 0.000 1.189 262 D CA 0.140 54.154 54.000 0.024 0.000 0.887 262 D CB 0.683 41.498 40.800 0.026 0.000 1.198 262 D HN 0.356 nan 8.370 nan 0.000 0.444 263 V N -2.310 117.621 119.914 0.028 0.000 2.914 263 V HA 1.008 5.127 4.120 -0.001 0.000 0.314 263 V C 0.316 176.426 176.094 0.028 0.000 1.084 263 V CA -0.184 62.133 62.300 0.029 0.000 0.963 263 V CB 1.456 33.295 31.823 0.027 0.000 1.025 263 V HN 0.850 nan 8.190 nan 0.000 0.432 264 G N 2.927 111.744 108.800 0.028 0.000 2.357 264 G HA2 0.266 4.226 3.960 -0.001 0.000 0.289 264 G HA3 0.266 4.226 3.960 -0.001 0.000 0.289 264 G C -2.868 172.047 174.900 0.025 0.000 1.302 264 G CA 0.076 45.192 45.100 0.025 0.000 0.936 264 G HN 0.540 nan 8.290 nan 0.000 0.513 265 P HA -0.022 nan 4.420 nan 0.000 0.219 265 P C 1.267 178.577 177.300 0.018 0.000 1.146 265 P CA 1.420 64.532 63.100 0.020 0.000 0.808 265 P CB 0.003 31.714 31.700 0.018 0.000 0.779 266 N N -1.106 117.605 118.700 0.018 0.000 2.521 266 N HA 0.003 4.743 4.740 -0.001 0.000 0.188 266 N C -0.299 175.219 175.510 0.013 0.000 1.146 266 N CA 0.033 53.091 53.050 0.013 0.000 0.893 266 N CB 0.081 38.577 38.487 0.015 0.000 0.975 266 N HN -0.070 nan 8.380 nan 0.000 0.451 267 I N 1.172 121.754 120.570 0.020 0.000 2.382 267 I HA 0.117 4.286 4.170 -0.001 0.000 0.285 267 I C -0.237 175.902 176.117 0.037 0.000 1.007 267 I CA -0.745 60.571 61.300 0.026 0.000 1.142 267 I CB 0.629 38.648 38.000 0.032 0.000 1.289 267 I HN 0.100 nan 8.210 nan 0.000 0.453 268 N N 8.541 127.264 118.700 0.038 0.000 2.447 268 N HA 0.056 4.796 4.740 -0.001 0.000 0.263 268 N C -1.785 173.782 175.510 0.095 0.000 1.226 268 N CA -0.811 52.277 53.050 0.064 0.000 0.906 268 N CB 1.786 40.309 38.487 0.061 0.000 1.060 268 N HN 0.249 nan 8.380 nan 0.000 0.468 269 P HA -0.093 nan 4.420 nan 0.000 0.217 269 P C 1.001 178.368 177.300 0.111 0.000 1.150 269 P CA 1.220 64.371 63.100 0.085 0.000 0.832 269 P CB 0.339 32.078 31.700 0.064 0.000 0.787 270 K N -0.550 119.933 120.400 0.138 0.000 2.057 270 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 270 K C 2.010 178.746 176.600 0.227 0.000 1.050 270 K CA 0.883 57.254 56.287 0.140 0.000 0.935 270 K CB -1.456 31.096 32.500 0.087 0.000 0.715 270 K HN 0.137 nan 8.250 nan 0.000 0.439 271 L N 1.518 122.934 121.223 0.322 0.000 2.083 271 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 271 L C 2.424 179.473 176.870 0.298 0.000 1.083 271 L CA 1.668 56.720 54.840 0.354 0.000 0.752 271 L CB -0.371 41.828 42.059 0.233 0.000 0.899 271 L HN -0.017 nan 8.230 nan 0.000 0.433 272 R N -0.086 120.528 120.500 0.191 0.000 2.090 272 R HA 0.045 4.384 4.340 -0.001 0.000 0.228 272 R C 2.111 178.484 176.300 0.123 0.000 1.110 272 R CA 1.449 57.630 56.100 0.134 0.000 0.973 272 R CB -0.751 29.602 30.300 0.089 0.000 0.869 272 R HN 0.459 nan 8.270 nan 0.000 0.440 273 A N -0.175 122.725 122.820 0.135 0.000 1.898 273 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 273 A C 2.098 179.759 177.584 0.129 0.000 1.181 273 A CA 1.300 53.401 52.037 0.107 0.000 0.620 273 A CB -0.878 18.179 19.000 0.095 0.000 0.819 273 A HN 0.494 nan 8.150 nan 0.000 0.442 274 F N 1.319 121.299 119.950 0.050 0.000 2.126 274 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 274 F C 2.401 178.232 175.800 0.053 0.000 1.096 274 F CA 1.387 59.418 58.000 0.052 0.000 1.255 274 F CB -0.438 38.607 39.000 0.075 0.000 0.997 274 F HN 0.240 nan 8.300 nan 0.000 0.479 275 A N 0.116 122.929 122.820 -0.011 0.000 1.902 275 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 275 A C 2.024 179.526 177.584 -0.136 0.000 1.181 275 A CA 1.938 53.897 52.037 -0.131 0.000 0.623 275 A CB -1.072 17.949 19.000 0.036 0.000 0.818 275 A HN 0.477 nan 8.150 nan 0.000 0.443 276 D N -0.154 120.210 120.400 -0.059 0.000 2.104 276 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 276 D C 1.957 178.215 176.300 -0.070 0.000 0.994 276 D CA 1.623 55.597 54.000 -0.045 0.000 0.830 276 D CB -0.401 40.393 40.800 -0.009 0.000 0.959 276 D HN 0.671 nan 8.370 nan 0.000 0.452 277 E N 0.196 120.338 120.200 -0.096 0.000 2.077 277 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 277 E C 2.322 178.851 176.600 -0.118 0.000 0.989 277 E CA 0.653 56.997 56.400 -0.093 0.000 0.800 277 E CB 0.049 29.702 29.700 -0.079 0.000 0.746 277 E HN 0.087 nan 8.360 nan 0.000 0.452 278 V N 1.431 121.197 119.914 -0.247 0.000 2.295 278 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 278 V C 2.354 178.456 176.094 0.014 0.000 1.049 278 V CA 1.833 64.041 62.300 -0.153 0.000 1.024 278 V CB -0.733 30.854 31.823 -0.394 0.000 0.648 278 V HN 0.336 nan 8.190 nan 0.000 0.447 279 A N -0.340 122.449 122.820 -0.053 0.000 1.940 279 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 279 A C 2.363 179.964 177.584 0.029 0.000 1.176 279 A CA 2.271 54.306 52.037 -0.003 0.000 0.631 279 A CB -0.485 18.498 19.000 -0.027 0.000 0.814 279 A HN 0.526 nan 8.150 nan 0.000 0.446 280 K N -0.095 120.306 120.400 0.002 0.000 2.057 280 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 280 K C 2.196 178.793 176.600 -0.006 0.000 1.050 280 K CA 1.670 57.956 56.287 -0.003 0.000 0.935 280 K CB -0.217 32.273 32.500 -0.016 0.000 0.715 280 K HN 0.452 nan 8.250 nan 0.000 0.439 281 K N -0.246 120.149 120.400 -0.008 0.000 2.032 281 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 281 K C 1.373 177.871 176.600 -0.171 0.000 1.048 281 K CA 1.685 57.917 56.287 -0.093 0.000 0.927 281 K CB -0.149 32.285 32.500 -0.111 0.000 0.712 281 K HN 0.194 nan 8.250 nan 0.000 0.441 282 Y N 1.160 121.431 120.300 -0.049 0.000 2.471 282 Y HA 0.129 4.679 4.550 -0.001 0.000 0.286 282 Y C -0.273 175.609 175.900 -0.031 0.000 1.188 282 Y CA 0.295 58.373 58.100 -0.037 0.000 1.286 282 Y CB 0.192 38.626 38.460 -0.042 0.000 1.072 282 Y HN 0.174 nan 8.280 nan 0.000 0.517 283 E N 0.281 120.523 120.200 0.069 0.000 2.297 283 E HA -0.243 4.107 4.350 -0.001 0.000 0.228 283 E C -0.729 175.898 176.600 0.044 0.000 1.213 283 E CA 0.287 56.709 56.400 0.036 0.000 0.712 283 E CB -1.819 27.890 29.700 0.015 0.000 1.202 283 E HN 0.456 nan 8.360 nan 0.000 0.376 284 I N 1.645 122.244 120.570 0.049 0.000 2.336 284 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 284 I C -1.627 174.495 176.117 0.008 0.000 0.991 284 I CA -2.281 59.034 61.300 0.025 0.000 1.227 284 I CB 0.807 38.815 38.000 0.013 0.000 1.366 284 I HN -0.140 nan 8.210 nan 0.000 0.466 285 P HA 0.110 nan 4.420 nan 0.000 0.267 285 P C -1.036 176.260 177.300 -0.007 0.000 1.205 285 P CA -0.234 62.864 63.100 -0.003 0.000 0.765 285 P CB 1.351 33.047 31.700 -0.006 0.000 0.828 286 L N 3.394 124.613 121.223 -0.007 0.000 2.439 286 L HA 0.318 4.658 4.340 -0.001 0.000 0.270 286 L C -0.253 176.615 176.870 -0.005 0.000 0.972 286 L CA -0.365 54.470 54.840 -0.008 0.000 0.836 286 L CB 1.811 43.864 42.059 -0.011 0.000 1.255 286 L HN 0.325 nan 8.230 nan 0.000 0.404 287 Q N 3.013 122.810 119.800 -0.004 0.000 2.221 287 Q HA 0.657 4.996 4.340 -0.001 0.000 0.242 287 Q C -1.079 174.924 176.000 0.004 0.000 0.940 287 Q CA -0.976 54.827 55.803 -0.001 0.000 0.896 287 Q CB 2.473 31.210 28.738 -0.002 0.000 1.226 287 Q HN 0.485 nan 8.270 nan 0.000 0.463 288 V N 1.101 121.019 119.914 0.007 0.000 2.459 288 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 288 V C -0.429 175.675 176.094 0.016 0.000 1.029 288 V CA -0.606 61.701 62.300 0.012 0.000 0.874 288 V CB 1.519 33.349 31.823 0.012 0.000 0.985 288 V HN 0.737 nan 8.190 nan 0.000 0.438 289 E N 6.858 127.071 120.200 0.021 0.000 2.158 289 E HA 0.473 4.822 4.350 -0.001 0.000 0.271 289 E C -2.688 173.930 176.600 0.031 0.000 0.911 289 E CA -2.294 54.124 56.400 0.030 0.000 0.767 289 E CB 2.340 32.063 29.700 0.037 0.000 1.120 289 E HN 0.433 nan 8.360 nan 0.000 0.405 290 P HA 0.136 nan 4.420 nan 0.000 0.281 290 P C -1.155 176.165 177.300 0.034 0.000 1.286 290 P CA -0.440 62.676 63.100 0.028 0.000 0.772 290 P CB 1.055 32.768 31.700 0.022 0.000 0.862 291 S N 5.987 121.707 115.700 0.034 0.000 2.622 291 S HA 0.298 4.767 4.470 -0.001 0.000 0.283 291 S C -1.468 173.151 174.600 0.031 0.000 1.197 291 S CA -1.013 57.210 58.200 0.038 0.000 1.146 291 S CB 1.123 64.348 63.200 0.041 0.000 1.007 291 S HN 0.429 nan 8.310 nan 0.000 0.478 292 P HA 0.028 nan 4.420 nan 0.000 0.236 292 P C 0.058 177.372 177.300 0.023 0.000 1.177 292 P CA 0.333 63.447 63.100 0.023 0.000 0.773 292 P CB 0.477 32.189 31.700 0.019 0.000 0.878 293 R N 0.062 120.579 120.500 0.027 0.000 2.787 293 R HA 0.503 4.842 4.340 -0.001 0.000 0.271 293 R C -2.531 173.785 176.300 0.027 0.000 0.993 293 R CA -2.558 53.558 56.100 0.026 0.000 0.993 293 R CB 0.140 30.457 30.300 0.029 0.000 1.155 293 R HN -0.117 nan 8.270 nan 0.000 0.486 294 P HA -0.087 nan 4.420 nan 0.000 0.263 294 P C -0.068 177.248 177.300 0.026 0.000 1.175 294 P CA 0.439 63.551 63.100 0.021 0.000 0.761 294 P CB 0.367 32.078 31.700 0.017 0.000 0.794 295 T N -0.469 114.101 114.554 0.025 0.000 2.766 295 T HA 0.328 4.678 4.350 -0.001 0.000 0.295 295 T C 1.079 175.798 174.700 0.030 0.000 1.024 295 T CA -0.353 61.766 62.100 0.031 0.000 1.018 295 T CB 0.530 69.414 68.868 0.026 0.000 1.002 295 T HN 0.393 nan 8.240 nan 0.000 0.532 296 G N 1.174 109.997 108.800 0.038 0.000 3.741 296 G HA2 0.467 4.426 3.960 -0.001 0.000 0.263 296 G HA3 0.467 4.426 3.960 -0.001 0.000 0.263 296 G C 0.303 175.214 174.900 0.017 0.000 1.175 296 G CA -0.100 45.020 45.100 0.033 0.000 1.642 296 G HN 1.163 nan 8.290 nan 0.000 0.644 297 T N -4.130 110.432 114.554 0.014 0.000 2.838 297 T HA 0.331 4.680 4.350 -0.001 0.000 0.292 297 T C 0.320 175.026 174.700 0.009 0.000 1.113 297 T CA -0.567 61.543 62.100 0.016 0.000 1.008 297 T CB 1.898 70.782 68.868 0.027 0.000 1.259 297 T HN -0.153 nan 8.240 nan 0.000 0.520 298 D N 0.371 120.783 120.400 0.020 0.000 2.265 298 D HA -0.008 4.631 4.640 -0.001 0.000 0.208 298 D C 2.140 178.445 176.300 0.007 0.000 0.977 298 D CA 1.421 55.429 54.000 0.013 0.000 0.871 298 D CB -0.482 40.338 40.800 0.033 0.000 0.925 298 D HN 0.731 nan 8.370 nan 0.000 0.485 299 A N 0.869 123.694 122.820 0.008 0.000 2.067 299 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 299 A C 2.002 179.585 177.584 -0.002 0.000 1.158 299 A CA 1.076 53.113 52.037 -0.001 0.000 0.661 299 A CB -0.419 18.581 19.000 0.001 0.000 0.801 299 A HN 0.148 nan 8.150 nan 0.000 0.452 300 N N 1.009 119.710 118.700 0.003 0.000 2.043 300 N HA -0.170 4.570 4.740 -0.001 0.000 0.193 300 N C 1.808 177.317 175.510 -0.000 0.000 1.037 300 N CA 2.737 55.789 53.050 0.003 0.000 0.851 300 N CB -0.446 38.045 38.487 0.007 0.000 1.027 300 N HN 0.482 nan 8.380 nan 0.000 0.422 301 V N -1.370 118.543 119.914 -0.001 0.000 2.719 301 V HA 0.001 4.120 4.120 -0.001 0.000 0.252 301 V C 2.526 178.617 176.094 -0.004 0.000 1.065 301 V CA 0.974 63.274 62.300 -0.001 0.000 1.086 301 V CB -0.635 31.188 31.823 -0.000 0.000 0.700 301 V HN 0.128 nan 8.190 nan 0.000 0.467 302 M N 0.155 119.749 119.600 -0.010 0.000 2.117 302 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 302 M C 2.503 178.784 176.300 -0.031 0.000 1.065 302 M CA 2.464 57.750 55.300 -0.024 0.000 1.114 302 M CB -0.438 32.144 32.600 -0.030 0.000 1.361 302 M HN 0.497 nan 8.290 nan 0.000 0.408 303 Q N 1.262 121.046 119.800 -0.026 0.000 2.124 303 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 303 Q C 1.509 177.495 176.000 -0.023 0.000 0.977 303 Q CA 1.402 57.188 55.803 -0.029 0.000 0.850 303 Q CB -0.182 28.545 28.738 -0.019 0.000 0.901 303 Q HN 0.755 nan 8.270 nan 0.000 0.429 304 I N -1.288 119.275 120.570 -0.011 0.000 3.855 304 I HA 0.250 4.419 4.170 -0.001 0.000 0.327 304 I C -0.027 176.091 176.117 0.002 0.000 1.359 304 I CA -0.620 60.677 61.300 -0.004 0.000 1.142 304 I CB -0.385 37.617 38.000 0.003 0.000 1.041 304 I HN -0.032 nan 8.210 nan 0.000 0.403 305 N N 2.738 121.435 118.700 -0.006 0.000 2.475 305 N HA 0.073 4.812 4.740 -0.001 0.000 0.267 305 N C 0.421 175.920 175.510 -0.018 0.000 1.169 305 N CA 0.178 53.230 53.050 0.003 0.000 0.947 305 N CB 0.546 39.021 38.487 -0.020 0.000 1.061 305 N HN 0.337 nan 8.380 nan 0.000 0.466 306 K N 1.677 122.082 120.400 0.008 0.000 1.673 306 K HA -0.350 3.969 4.320 -0.001 0.000 0.127 306 K C 0.317 176.900 176.600 -0.027 0.000 1.035 306 K CA 2.239 58.509 56.287 -0.028 0.000 0.314 306 K CB -0.798 31.615 32.500 -0.144 0.000 0.670 306 K HN 0.719 nan 8.250 nan 0.000 0.842 307 E N 1.532 121.703 120.200 -0.049 0.000 2.489 307 E HA 0.175 4.524 4.350 -0.001 0.000 0.193 307 E C 0.431 177.014 176.600 -0.029 0.000 1.057 307 E CA 0.389 56.770 56.400 -0.033 0.000 0.866 307 E CB 0.506 30.185 29.700 -0.036 0.000 0.916 307 E HN 0.537 nan 8.360 nan 0.000 0.500 308 G N 0.278 109.056 108.800 -0.036 0.000 2.697 308 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.686 308 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.686 308 G C -0.837 174.029 174.900 -0.057 0.000 1.179 308 G CA -0.860 44.219 45.100 -0.036 0.000 0.765 308 G HN 0.045 nan 8.290 nan 0.000 0.649 309 V N 1.166 121.038 119.914 -0.069 0.000 2.789 309 V HA 0.824 4.943 4.120 -0.001 0.000 0.311 309 V C 0.795 176.810 176.094 -0.132 0.000 1.073 309 V CA -0.315 61.918 62.300 -0.111 0.000 0.921 309 V CB 1.902 33.661 31.823 -0.106 0.000 1.009 309 V HN 2.232 nan 8.190 nan 0.000 0.426 310 A N 3.140 125.820 122.820 -0.234 0.000 2.396 310 A HA 0.648 4.968 4.320 -0.001 0.000 0.279 310 A C 0.480 177.927 177.584 -0.228 0.000 1.165 310 A CA 0.130 52.006 52.037 -0.268 0.000 0.824 310 A CB -0.209 18.427 19.000 -0.607 0.000 1.100 310 A HN 1.037 nan 8.150 nan 0.000 0.516 311 T N -0.525 113.961 114.554 -0.112 0.000 2.924 311 T HA 0.883 5.232 4.350 -0.001 0.000 0.291 311 T C -0.339 174.344 174.700 -0.028 0.000 1.045 311 T CA -0.129 61.927 62.100 -0.073 0.000 1.015 311 T CB 1.931 70.771 68.868 -0.047 0.000 1.103 311 T HN 1.816 nan 8.240 nan 0.000 0.496 312 A N 0.838 123.650 122.820 -0.014 0.000 2.602 312 A HA 0.792 5.112 4.320 -0.001 0.000 0.290 312 A C -1.402 176.188 177.584 0.009 0.000 1.114 312 A CA -0.840 51.205 52.037 0.012 0.000 0.683 312 A CB 1.603 20.625 19.000 0.037 0.000 1.281 312 A HN 0.926 nan 8.150 nan 0.000 0.416 313 V N 0.819 120.741 119.914 0.014 0.000 2.540 313 V HA 0.627 4.746 4.120 -0.001 0.000 0.302 313 V C -1.164 174.935 176.094 0.007 0.000 1.035 313 V CA -0.458 61.848 62.300 0.010 0.000 0.873 313 V CB 1.451 33.280 31.823 0.011 0.000 0.992 313 V HN 0.861 nan 8.190 nan 0.000 0.428 314 L N 4.790 126.013 121.223 0.001 0.000 2.343 314 L HA 0.779 5.118 4.340 -0.001 0.000 0.278 314 L C -0.282 176.581 176.870 -0.012 0.000 0.996 314 L CA 0.516 55.352 54.840 -0.006 0.000 0.831 314 L CB 1.717 43.769 42.059 -0.013 0.000 1.232 314 L HN 0.640 nan 8.230 nan 0.000 0.413 315 S N 5.069 120.760 115.700 -0.015 0.000 2.566 315 S HA 0.689 5.158 4.470 -0.001 0.000 0.298 315 S C -0.483 174.103 174.600 -0.024 0.000 1.083 315 S CA -0.534 57.653 58.200 -0.023 0.000 0.978 315 S CB 1.692 64.873 63.200 -0.032 0.000 1.073 315 S HN 0.535 nan 8.310 nan 0.000 0.491 316 I N 4.049 124.603 120.570 -0.027 0.000 2.336 316 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 316 I C -2.236 173.852 176.117 -0.049 0.000 0.991 316 I CA -2.433 58.853 61.300 -0.023 0.000 1.227 316 I CB 1.678 39.678 38.000 -0.001 0.000 1.366 316 I HN 0.309 nan 8.210 nan 0.000 0.466 317 P HA 0.290 nan 4.420 nan 0.000 0.280 317 P C -0.926 176.317 177.300 -0.096 0.000 1.244 317 P CA -0.009 63.051 63.100 -0.067 0.000 0.784 317 P CB 0.962 32.635 31.700 -0.046 0.000 0.913 318 I N -0.320 120.176 120.570 -0.122 0.000 2.969 318 I HA 0.631 4.801 4.170 -0.001 0.000 0.307 318 I C -0.542 175.458 176.117 -0.196 0.000 1.149 318 I CA -1.730 59.473 61.300 -0.162 0.000 1.008 318 I CB 2.815 40.729 38.000 -0.144 0.000 1.232 318 I HN 0.104 nan 8.210 nan 0.000 0.435 319 R N 2.758 123.060 120.500 -0.331 0.000 2.573 319 R HA 0.485 4.824 4.340 -0.001 0.000 0.272 319 R C -1.124 174.880 176.300 -0.494 0.000 1.009 319 R CA -0.664 55.058 56.100 -0.630 0.000 1.059 319 R CB 0.541 30.061 30.300 -1.300 0.000 1.112 319 R HN 0.866 nan 8.270 nan 0.000 0.517 320 Y N -1.456 118.869 120.300 0.042 0.000 3.689 320 Y HA -0.282 4.267 4.550 -0.002 0.000 0.221 320 Y C 0.436 176.369 175.900 0.055 0.000 1.247 320 Y CA -0.326 57.795 58.100 0.036 0.000 1.671 320 Y CB -1.694 36.759 38.460 -0.011 0.000 1.521 320 Y HN 0.608 nan 8.280 nan 0.000 0.632 321 M N 1.534 121.224 119.600 0.150 0.000 2.245 321 M HA -0.065 4.415 4.480 -0.001 0.000 0.335 321 M C 1.293 177.725 176.300 0.220 0.000 1.155 321 M CA 1.408 56.768 55.300 0.099 0.000 1.055 321 M CB 0.056 32.609 32.600 -0.077 0.000 1.670 321 M HN 0.571 nan 8.290 nan 0.000 0.447 322 H N 0.351 119.522 119.070 0.167 0.000 2.903 322 H HA -0.152 4.403 4.556 -0.002 0.000 0.285 322 H C -0.526 174.936 175.328 0.223 0.000 1.231 322 H CA 0.253 56.438 56.048 0.229 0.000 1.135 322 H CB -1.630 28.270 29.762 0.229 0.000 1.328 322 H HN 0.782 nan 8.280 nan 0.000 0.388 323 S N -1.048 114.772 115.700 0.199 0.000 2.732 323 S HA 0.398 4.867 4.470 -0.001 0.000 0.293 323 S C 0.719 175.140 174.600 -0.300 0.000 1.159 323 S CA -0.920 57.223 58.200 -0.095 0.000 0.847 323 S CB 2.255 65.424 63.200 -0.052 0.000 1.169 323 S HN 0.133 nan 8.310 nan 0.000 0.501 324 Q N 0.099 119.560 119.800 -0.565 0.000 2.472 324 Q HA 0.149 4.488 4.340 -0.001 0.000 0.208 324 Q C 1.153 177.023 176.000 -0.217 0.000 0.958 324 Q CA 0.909 56.421 55.803 -0.486 0.000 0.932 324 Q CB -0.071 28.351 28.738 -0.527 0.000 1.007 324 Q HN 0.730 nan 8.270 nan 0.000 0.508 325 V N -3.414 116.413 119.914 -0.145 0.000 2.988 325 V HA 0.259 4.378 4.120 -0.001 0.000 0.356 325 V C -0.132 176.009 176.094 0.077 0.000 1.380 325 V CA -0.655 61.603 62.300 -0.069 0.000 1.184 325 V CB -0.146 31.586 31.823 -0.151 0.000 1.204 325 V HN 0.034 nan 8.190 nan 0.000 0.530 326 E N 1.501 121.737 120.200 0.059 0.000 2.608 326 E HA 0.225 4.574 4.350 -0.001 0.000 0.259 326 E C -0.685 175.897 176.600 -0.030 0.000 0.951 326 E CA 0.525 56.963 56.400 0.063 0.000 0.945 326 E CB 1.088 30.808 29.700 0.034 0.000 0.916 326 E HN 0.563 nan 8.360 nan 0.000 0.477 327 L N 2.123 123.293 121.223 -0.088 0.000 2.409 327 L HA 0.665 5.005 4.340 -0.001 0.000 0.272 327 L C -1.115 175.562 176.870 -0.320 0.000 0.980 327 L CA -0.301 54.421 54.840 -0.197 0.000 0.826 327 L CB 1.355 43.407 42.059 -0.012 0.000 1.268 327 L HN 0.673 nan 8.230 nan 0.000 0.407 328 A N 3.027 125.517 122.820 -0.551 0.000 2.483 328 A HA 0.663 4.982 4.320 -0.001 0.000 0.286 328 A C -1.842 175.558 177.584 -0.307 0.000 1.207 328 A CA -0.572 51.194 52.037 -0.453 0.000 0.764 328 A CB 1.778 20.479 19.000 -0.498 0.000 1.341 328 A HN 0.625 nan 8.150 nan 0.000 0.428 329 D N -0.132 120.245 120.400 -0.040 0.000 2.492 329 D HA 0.513 5.152 4.640 -0.001 0.000 0.248 329 D C 0.825 177.300 176.300 0.291 0.000 1.101 329 D CA 0.208 54.306 54.000 0.165 0.000 0.840 329 D CB 2.010 42.856 40.800 0.076 0.000 1.209 329 D HN 0.527 nan 8.370 nan 0.000 0.524 330 A N 4.517 127.630 122.820 0.488 0.000 2.070 330 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 330 A C 1.966 179.664 177.584 0.191 0.000 1.159 330 A CA 1.034 53.271 52.037 0.334 0.000 0.656 330 A CB -0.138 19.042 19.000 0.300 0.000 0.800 330 A HN 0.648 nan 8.150 nan 0.000 0.453 331 R N -0.235 120.351 120.500 0.143 0.000 2.092 331 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 331 R C 1.292 177.610 176.300 0.030 0.000 1.119 331 R CA 1.378 57.495 56.100 0.028 0.000 0.970 331 R CB -0.261 29.967 30.300 -0.120 0.000 0.864 331 R HN 0.465 nan 8.270 nan 0.000 0.440 332 D N 0.062 120.488 120.400 0.043 0.000 2.144 332 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 332 D C 1.970 178.294 176.300 0.040 0.000 0.978 332 D CA 0.983 55.000 54.000 0.029 0.000 0.833 332 D CB -0.151 40.661 40.800 0.020 0.000 0.961 332 D HN 0.007 nan 8.370 nan 0.000 0.470 333 V N 1.287 121.248 119.914 0.077 0.000 2.295 333 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 333 V C 2.202 178.325 176.094 0.047 0.000 1.049 333 V CA 1.928 64.278 62.300 0.084 0.000 1.024 333 V CB -0.531 31.369 31.823 0.130 0.000 0.648 333 V HN 0.098 nan 8.190 nan 0.000 0.447 334 D N 0.477 120.902 120.400 0.042 0.000 2.104 334 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 334 D C 1.961 178.262 176.300 0.002 0.000 0.994 334 D CA 1.640 55.655 54.000 0.024 0.000 0.830 334 D CB -0.227 40.597 40.800 0.041 0.000 0.959 334 D HN 0.316 nan 8.370 nan 0.000 0.452 335 N N -0.875 117.827 118.700 0.004 0.000 2.331 335 N HA -0.065 4.674 4.740 -0.001 0.000 0.180 335 N C 1.636 177.129 175.510 -0.028 0.000 1.019 335 N CA 1.081 54.125 53.050 -0.011 0.000 0.881 335 N CB -0.262 38.221 38.487 -0.006 0.000 0.972 335 N HN 0.274 nan 8.380 nan 0.000 0.435 336 T N 1.550 116.090 114.554 -0.023 0.000 2.777 336 T HA 0.053 4.402 4.350 -0.001 0.000 0.266 336 T C 2.118 176.777 174.700 -0.067 0.000 1.040 336 T CA 0.513 62.590 62.100 -0.038 0.000 1.141 336 T CB -0.034 68.821 68.868 -0.021 0.000 0.868 336 T HN 0.166 nan 8.240 nan 0.000 0.444 337 I N 0.816 121.343 120.570 -0.072 0.000 2.163 337 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 337 I C 2.553 178.603 176.117 -0.112 0.000 1.085 337 I CA 1.449 62.682 61.300 -0.112 0.000 1.347 337 I CB -0.292 37.637 38.000 -0.120 0.000 1.044 337 I HN 0.184 nan 8.210 nan 0.000 0.408 338 K N 0.148 120.494 120.400 -0.089 0.000 2.057 338 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 338 K C 2.058 178.558 176.600 -0.166 0.000 1.049 338 K CA 1.222 57.445 56.287 -0.107 0.000 0.931 338 K CB -0.218 32.246 32.500 -0.060 0.000 0.714 338 K HN 0.130 nan 8.250 nan 0.000 0.440 339 L N 0.855 121.997 121.223 -0.134 0.000 2.072 339 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 339 L C 2.138 178.915 176.870 -0.156 0.000 1.079 339 L CA 1.607 56.356 54.840 -0.153 0.000 0.752 339 L CB -0.683 41.319 42.059 -0.095 0.000 0.906 339 L HN 0.093 nan 8.230 nan 0.000 0.436 340 A N -0.367 122.376 122.820 -0.127 0.000 1.908 340 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 340 A C 2.466 179.960 177.584 -0.150 0.000 1.181 340 A CA 2.092 54.057 52.037 -0.121 0.000 0.627 340 A CB -0.665 18.263 19.000 -0.119 0.000 0.818 340 A HN 0.511 nan 8.150 nan 0.000 0.445 341 K N -0.394 119.901 120.400 -0.175 0.000 2.057 341 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 341 K C 2.116 178.592 176.600 -0.207 0.000 1.049 341 K CA 1.256 57.433 56.287 -0.183 0.000 0.931 341 K CB -0.316 32.085 32.500 -0.165 0.000 0.714 341 K HN 0.363 nan 8.250 nan 0.000 0.440 342 A N 1.268 123.897 122.820 -0.318 0.000 1.897 342 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 342 A C 2.108 179.554 177.584 -0.231 0.000 1.181 342 A CA 0.986 52.728 52.037 -0.491 0.000 0.620 342 A CB -0.503 17.860 19.000 -1.062 0.000 0.821 342 A HN 0.297 nan 8.150 nan 0.000 0.443 343 L N -0.538 120.599 121.223 -0.143 0.000 2.012 343 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 343 L C 2.551 179.501 176.870 0.132 0.000 1.073 343 L CA 1.250 56.122 54.840 0.054 0.000 0.748 343 L CB -0.607 41.497 42.059 0.076 0.000 0.891 343 L HN 0.363 nan 8.230 nan 0.000 0.431 344 L N -0.664 120.558 121.223 -0.001 0.000 2.093 344 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 344 L C 2.464 179.343 176.870 0.016 0.000 1.085 344 L CA 1.261 56.078 54.840 -0.037 0.000 0.755 344 L CB -0.460 41.496 42.059 -0.171 0.000 0.904 344 L HN 0.302 nan 8.230 nan 0.000 0.435 345 E N -0.453 119.760 120.200 0.021 0.000 2.216 345 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 345 E C 1.876 178.564 176.600 0.147 0.000 0.988 345 E CA 0.552 57.005 56.400 0.088 0.000 0.834 345 E CB 0.181 29.913 29.700 0.053 0.000 0.772 345 E HN 0.419 nan 8.360 nan 0.000 0.479 346 E N 0.403 120.717 120.200 0.191 0.000 2.340 346 E HA -0.003 4.347 4.350 -0.001 0.000 0.194 346 E C 0.545 177.370 176.600 0.375 0.000 0.996 346 E CA -0.112 56.463 56.400 0.292 0.000 0.869 346 E CB 0.102 29.980 29.700 0.296 0.000 0.835 346 E HN 0.098 nan 8.360 nan 0.000 0.493 347 L N 2.437 123.858 121.223 0.331 0.000 2.525 347 L HA -0.053 4.287 4.340 -0.001 0.000 0.278 347 L C 0.076 176.961 176.870 0.025 0.000 1.218 347 L CA 0.527 55.401 54.840 0.056 0.000 0.878 347 L CB 0.230 42.299 42.059 0.017 0.000 1.127 347 L HN -0.162 nan 8.230 nan 0.000 0.492 348 K N 2.947 123.303 120.400 -0.072 0.000 2.533 348 K HA 0.721 5.040 4.320 -0.001 0.000 0.272 348 K C -2.965 173.599 176.600 -0.061 0.000 0.985 348 K CA -1.794 54.481 56.287 -0.020 0.000 0.876 348 K CB 0.279 32.785 32.500 0.011 0.000 1.452 348 K HN 0.459 nan 8.250 nan 0.000 0.439 349 P HA 0.170 nan 4.420 nan 0.000 0.262 349 P C -0.468 176.744 177.300 -0.146 0.000 1.182 349 P CA 0.262 63.336 63.100 -0.042 0.000 0.761 349 P CB 0.060 31.751 31.700 -0.015 0.000 0.795 350 M N -0.067 119.362 119.600 -0.285 0.000 2.773 350 M HA 0.521 5.000 4.480 -0.001 0.000 0.270 350 M C -1.458 174.503 176.300 -0.565 0.000 1.238 350 M CA -1.076 53.962 55.300 -0.436 0.000 0.832 350 M CB 1.904 34.153 32.600 -0.584 0.000 1.672 350 M HN -0.073 nan 8.290 nan 0.000 0.480 351 D N 0.766 120.909 120.400 -0.428 0.000 2.313 351 D HA 0.382 5.021 4.640 -0.001 0.000 0.239 351 D C -0.685 175.402 176.300 -0.354 0.000 1.142 351 D CA -0.160 53.673 54.000 -0.278 0.000 0.847 351 D CB 0.426 41.146 40.800 -0.133 0.000 1.082 351 D HN 0.550 nan 8.370 nan 0.000 0.480 352 F N 1.154 121.088 119.950 -0.027 0.000 2.765 352 F HA 0.106 4.632 4.527 -0.001 0.000 0.302 352 F C 1.353 177.147 175.800 -0.010 0.000 1.111 352 F CA -0.131 57.856 58.000 -0.022 0.000 1.359 352 F CB -0.097 38.884 39.000 -0.031 0.000 1.097 352 F HN 0.160 nan 8.300 nan 0.000 0.577 353 T N 3.344 117.966 114.554 0.113 0.000 2.871 353 T HA 0.049 4.399 4.350 -0.001 0.000 0.296 353 T C -1.801 172.935 174.700 0.060 0.000 0.998 353 T CA -0.803 61.341 62.100 0.075 0.000 1.162 353 T CB 0.293 69.185 68.868 0.040 0.000 0.947 353 T HN -0.107 nan 8.240 nan 0.000 0.536 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.130 63.100 0.050 0.000 0.800 354 P CB 0.000 31.725 31.700 0.042 0.000 0.726