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 3o17_1_B DATA FIRST_RESID 7 DATA SEQUENCE DNNFYSVEIG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA ILERNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII GLLNVFTPQK SLEEFQDVYI DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLARTA GTSFMMEPEV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVCHKILFP GRDYIDQWNK VIEQLGTPCP AFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGYSFEKLFP DVLFPADSEH NKLKASQARD LLSKMLVIDA DATA SEQUENCE SKRISVDEAL QHPYINVWYD PSEAEAPPPK IPDKQLDERE HTIEEWKELI DATA SEQUENCE YKEVMDL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.395 176.300 0.159 0.000 2.045 7 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 7 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 8 N N 1.798 120.576 118.700 0.129 0.000 2.696 8 N HA -0.116 4.624 4.740 0.001 0.000 0.196 8 N C 0.049 175.659 175.510 0.167 0.000 1.220 8 N CA 0.782 53.914 53.050 0.136 0.000 0.940 8 N CB -0.296 38.238 38.487 0.079 0.000 0.999 8 N HN 0.272 nan 8.380 nan 0.000 0.447 9 N N -0.719 118.158 118.700 0.294 0.000 2.236 9 N HA 0.107 4.847 4.740 0.001 0.000 0.196 9 N C -0.581 175.006 175.510 0.129 0.000 1.114 9 N CA 0.137 53.319 53.050 0.220 0.000 0.859 9 N CB 0.186 38.847 38.487 0.289 0.000 0.982 9 N HN 0.098 nan 8.380 nan 0.000 0.493 10 F N 0.329 120.290 119.950 0.018 0.000 2.746 10 F HA 0.524 5.052 4.527 0.001 0.000 0.378 10 F C -0.350 175.566 175.800 0.194 0.000 1.165 10 F CA -1.293 56.728 58.000 0.036 0.000 1.089 10 F CB 0.582 39.569 39.000 -0.022 0.000 1.439 10 F HN -0.037 nan 8.300 nan 0.000 0.516 11 Y N -2.278 118.140 120.300 0.196 0.000 2.721 11 Y HA 0.577 5.128 4.550 0.001 0.000 0.357 11 Y C -1.909 174.088 175.900 0.161 0.000 1.183 11 Y CA -1.409 56.773 58.100 0.137 0.000 1.231 11 Y CB 0.448 38.952 38.460 0.075 0.000 1.390 11 Y HN 0.388 nan 8.280 nan 0.000 0.488 12 S N 1.855 117.623 115.700 0.112 0.000 2.536 12 S HA 0.839 5.309 4.470 0.001 0.000 0.298 12 S C -0.573 174.108 174.600 0.136 0.000 1.083 12 S CA -0.344 57.875 58.200 0.031 0.000 0.995 12 S CB 1.776 65.050 63.200 0.124 0.000 1.058 12 S HN 1.371 nan 8.310 nan 0.000 0.488 13 V N -0.199 119.780 119.914 0.109 0.000 3.103 13 V HA 0.751 4.871 4.120 0.001 0.000 0.318 13 V C -0.571 175.597 176.094 0.124 0.000 1.114 13 V CA -1.308 61.081 62.300 0.148 0.000 1.020 13 V CB 1.525 33.430 31.823 0.136 0.000 1.085 13 V HN 0.977 nan 8.190 nan 0.000 0.446 14 E N 2.228 122.482 120.200 0.090 0.000 2.167 14 E HA 0.494 4.845 4.350 0.001 0.000 0.284 14 E C -0.865 175.745 176.600 0.017 0.000 1.016 14 E CA -0.631 55.809 56.400 0.067 0.000 0.817 14 E CB 1.371 31.104 29.700 0.055 0.000 1.080 14 E HN 0.543 nan 8.360 nan 0.000 0.397 15 I N 3.689 124.267 120.570 0.014 0.000 2.859 15 I HA 0.306 4.476 4.170 0.001 0.000 0.296 15 I C 0.906 177.013 176.117 -0.017 0.000 1.300 15 I CA 0.037 61.288 61.300 -0.080 0.000 1.020 15 I CB -0.518 37.316 38.000 -0.276 0.000 1.823 15 I HN 0.983 nan 8.210 nan 0.000 0.599 16 G N 4.139 112.938 108.800 -0.002 0.000 2.528 16 G HA2 -0.275 3.686 3.960 0.001 0.000 0.262 16 G HA3 -0.275 3.686 3.960 0.001 0.000 0.262 16 G C 0.566 175.487 174.900 0.034 0.000 1.200 16 G CA 0.174 45.282 45.100 0.012 0.000 0.951 16 G HN 0.389 nan 8.290 nan 0.000 0.566 17 D N 1.152 121.574 120.400 0.036 0.000 2.411 17 D HA 0.095 4.736 4.640 0.001 0.000 0.226 17 D C 1.748 178.084 176.300 0.060 0.000 0.988 17 D CA 1.766 55.792 54.000 0.043 0.000 0.938 17 D CB -0.127 40.694 40.800 0.036 0.000 0.883 17 D HN 0.800 nan 8.370 nan 0.000 0.525 18 S N -1.784 113.966 115.700 0.083 0.000 2.998 18 S HA 0.670 5.141 4.470 0.001 0.000 0.307 18 S C -0.225 174.466 174.600 0.152 0.000 1.063 18 S CA -0.597 57.673 58.200 0.116 0.000 0.895 18 S CB 2.676 65.963 63.200 0.144 0.000 1.362 18 S HN -0.127 nan 8.310 nan 0.000 0.657 19 T N 1.250 115.933 114.554 0.216 0.000 3.172 19 T HA 0.523 4.874 4.350 0.001 0.000 0.320 19 T C -1.732 173.207 174.700 0.398 0.000 1.085 19 T CA -0.299 61.956 62.100 0.257 0.000 1.052 19 T CB 0.539 69.512 68.868 0.175 0.000 1.107 19 T HN 0.404 nan 8.240 nan 0.000 0.458 20 F N 2.199 122.222 119.950 0.123 0.000 2.375 20 F HA 0.573 5.100 4.527 0.001 0.000 0.333 20 F C 1.150 177.035 175.800 0.142 0.000 1.104 20 F CA -0.512 57.615 58.000 0.212 0.000 1.149 20 F CB 1.348 40.453 39.000 0.175 0.000 1.190 20 F HN 0.342 nan 8.300 nan 0.000 0.533 21 T N 3.326 118.041 114.554 0.268 0.000 2.890 21 T HA 0.590 4.940 4.350 0.001 0.000 0.295 21 T C -0.790 173.926 174.700 0.026 0.000 0.993 21 T CA -0.609 61.561 62.100 0.116 0.000 0.979 21 T CB 0.962 69.946 68.868 0.192 0.000 0.967 21 T HN 0.505 nan 8.240 nan 0.000 0.441 22 V N 1.315 121.138 119.914 -0.152 0.000 3.160 22 V HA 0.817 4.938 4.120 0.001 0.000 0.310 22 V C -0.466 175.131 176.094 -0.829 0.000 1.181 22 V CA -1.436 60.614 62.300 -0.417 0.000 1.047 22 V CB 1.044 32.793 31.823 -0.124 0.000 1.068 22 V HN 0.574 nan 8.190 nan 0.000 0.441 23 L N 1.093 121.531 121.223 -1.310 0.000 2.456 23 L HA 0.379 4.720 4.340 0.001 0.000 0.246 23 L C 1.822 178.448 176.870 -0.407 0.000 1.238 23 L CA 0.522 54.668 54.840 -1.157 0.000 0.826 23 L CB -0.236 41.199 42.059 -1.042 0.000 1.150 23 L HN 0.787 nan 8.230 nan 0.000 0.514 24 K N -0.130 120.116 120.400 -0.256 0.000 2.243 24 K HA -0.020 4.301 4.320 0.001 0.000 0.201 24 K C 1.866 178.368 176.600 -0.163 0.000 1.051 24 K CA 0.599 56.857 56.287 -0.048 0.000 0.970 24 K CB -0.040 32.412 32.500 -0.080 0.000 0.755 24 K HN 0.462 nan 8.250 nan 0.000 0.465 25 R N 0.314 120.570 120.500 -0.406 0.000 2.211 25 R HA -0.147 4.193 4.340 0.001 0.000 0.240 25 R C -0.064 175.950 176.300 -0.477 0.000 1.144 25 R CA 1.061 56.861 56.100 -0.501 0.000 0.992 25 R CB -0.624 29.240 30.300 -0.726 0.000 0.869 25 R HN 0.061 nan 8.270 nan 0.000 0.462 26 Y N 2.442 122.717 120.300 -0.042 0.000 2.326 26 Y HA 0.298 4.849 4.550 0.001 0.000 0.337 26 Y C 0.194 176.199 175.900 0.176 0.000 1.023 26 Y CA -1.030 57.086 58.100 0.027 0.000 1.143 26 Y CB 1.143 39.597 38.460 -0.009 0.000 1.183 26 Y HN 0.148 nan 8.280 nan 0.000 0.485 27 Q N 0.484 120.471 119.800 0.313 0.000 2.565 27 Q HA 0.385 4.726 4.340 0.001 0.000 0.294 27 Q C -0.495 175.654 176.000 0.248 0.000 1.005 27 Q CA -1.255 54.729 55.803 0.301 0.000 0.771 27 Q CB 2.154 31.001 28.738 0.183 0.000 1.486 27 Q HN 0.754 nan 8.270 nan 0.000 0.422 28 N N -0.574 118.245 118.700 0.198 0.000 2.818 28 N HA -0.156 4.584 4.740 0.001 0.000 0.250 28 N C -1.205 174.374 175.510 0.116 0.000 1.108 28 N CA -0.162 52.969 53.050 0.136 0.000 0.745 28 N CB -0.483 38.084 38.487 0.134 0.000 1.104 28 N HN 0.516 nan 8.380 nan 0.000 0.557 29 L N 1.893 123.196 121.223 0.133 0.000 2.698 29 L HA 0.044 4.384 4.340 0.001 0.000 0.272 29 L C 0.655 177.509 176.870 -0.025 0.000 1.154 29 L CA 1.594 56.467 54.840 0.055 0.000 0.964 29 L CB 0.144 42.237 42.059 0.057 0.000 1.272 29 L HN 0.122 nan 8.230 nan 0.000 0.483 30 K N 6.555 126.925 120.400 -0.050 0.000 2.371 30 K HA 0.540 4.860 4.320 0.001 0.000 0.251 30 K C -2.685 173.845 176.600 -0.117 0.000 0.934 30 K CA -1.939 54.306 56.287 -0.071 0.000 0.798 30 K CB 2.392 34.877 32.500 -0.023 0.000 1.204 30 K HN 0.154 nan 8.250 nan 0.000 0.427 31 P HA 0.042 nan 4.420 nan 0.000 0.269 31 P C 0.243 177.500 177.300 -0.071 0.000 1.252 31 P CA 0.065 63.084 63.100 -0.135 0.000 0.780 31 P CB 0.187 31.816 31.700 -0.118 0.000 0.829 32 I N 1.449 121.985 120.570 -0.058 0.000 4.312 32 I HA 0.445 4.616 4.170 0.001 0.000 0.324 32 I C 0.364 176.467 176.117 -0.024 0.000 1.298 32 I CA -0.029 61.252 61.300 -0.032 0.000 1.231 32 I CB 0.837 38.824 38.000 -0.022 0.000 1.152 32 I HN 0.221 nan 8.210 nan 0.000 0.421 33 G N 0.242 109.028 108.800 -0.024 0.000 2.672 33 G HA2 0.515 4.476 3.960 0.001 0.000 0.292 33 G HA3 0.515 4.476 3.960 0.001 0.000 0.292 33 G C -1.032 173.864 174.900 -0.007 0.000 1.375 33 G CA -0.374 44.717 45.100 -0.015 0.000 0.890 33 G HN -0.021 nan 8.290 nan 0.000 0.476 34 S N -0.288 115.409 115.700 -0.005 0.000 2.730 34 S HA 0.472 4.942 4.470 0.001 0.000 0.150 34 S C 0.558 175.154 174.600 -0.006 0.000 1.139 34 S CA 0.143 58.344 58.200 0.002 0.000 1.155 34 S CB -0.611 62.591 63.200 0.004 0.000 1.682 34 S HN 1.254 nan 8.310 nan 0.000 0.452 35 G N 1.019 109.809 108.800 -0.017 0.000 2.653 35 G HA2 0.523 4.483 3.960 0.001 0.000 0.265 35 G HA3 0.523 4.483 3.960 0.001 0.000 0.265 35 G C 0.911 175.790 174.900 -0.035 0.000 1.237 35 G CA -0.105 44.979 45.100 -0.028 0.000 0.946 35 G HN 0.877 nan 8.290 nan 0.000 0.522 36 A N -0.898 121.900 122.820 -0.038 0.000 2.223 36 A HA 0.290 4.610 4.320 0.001 0.000 0.222 36 A C 0.959 178.494 177.584 -0.081 0.000 1.317 36 A CA 0.649 52.660 52.037 -0.045 0.000 0.985 36 A CB -0.339 18.643 19.000 -0.031 0.000 0.858 36 A HN 0.566 nan 8.150 nan 0.000 0.496 37 Q N -0.575 119.166 119.800 -0.097 0.000 2.991 37 Q HA 0.380 4.721 4.340 0.001 0.000 0.255 37 Q C -0.271 175.638 176.000 -0.151 0.000 0.683 37 Q CA 0.454 56.168 55.803 -0.148 0.000 1.018 37 Q CB -0.155 28.484 28.738 -0.166 0.000 1.503 37 Q HN 1.333 nan 8.270 nan 0.000 0.361 38 G N 1.037 109.764 108.800 -0.122 0.000 2.587 38 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 38 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 38 G C -0.760 174.114 174.900 -0.043 0.000 1.236 38 G CA -0.601 44.428 45.100 -0.119 0.000 0.820 38 G HN 0.272 nan 8.290 nan 0.000 0.645 39 I N -0.556 120.031 120.570 0.028 0.000 2.577 39 I HA 0.638 4.808 4.170 0.001 0.000 0.300 39 I C 0.403 176.644 176.117 0.206 0.000 0.990 39 I CA -1.226 60.152 61.300 0.131 0.000 1.283 39 I CB 1.800 39.953 38.000 0.256 0.000 1.411 39 I HN 0.351 nan 8.210 nan 0.000 0.515 40 V N 3.839 123.826 119.914 0.122 0.000 2.443 40 V HA 0.300 4.420 4.120 0.001 0.000 0.293 40 V C -0.438 175.674 176.094 0.031 0.000 1.021 40 V CA -0.526 61.841 62.300 0.112 0.000 0.848 40 V CB 1.487 33.330 31.823 0.034 0.000 0.998 40 V HN 0.857 nan 8.190 nan 0.000 0.424 41 C N 3.820 123.143 119.300 0.039 0.000 2.365 41 C HA 0.905 5.366 4.460 0.001 0.000 0.349 41 C C 0.843 175.832 174.990 -0.002 0.000 1.191 41 C CA -0.365 58.598 59.018 -0.093 0.000 2.114 41 C CB 1.202 28.765 27.740 -0.294 0.000 2.367 41 C HN 1.010 nan 8.230 nan 0.000 0.530 42 A N 1.694 124.507 122.820 -0.011 0.000 2.320 42 A HA 0.990 5.311 4.320 0.001 0.000 0.334 42 A C -0.410 177.204 177.584 0.049 0.000 1.147 42 A CA -0.006 52.046 52.037 0.024 0.000 0.820 42 A CB 1.004 20.016 19.000 0.020 0.000 1.218 42 A HN 1.769 nan 8.150 nan 0.000 0.482 43 A N -0.224 122.648 122.820 0.088 0.000 2.567 43 A HA 0.521 4.842 4.320 0.001 0.000 0.291 43 A C -1.818 175.880 177.584 0.190 0.000 1.048 43 A CA -0.511 51.612 52.037 0.143 0.000 0.661 43 A CB 0.151 19.247 19.000 0.161 0.000 1.288 43 A HN 1.639 nan 8.150 nan 0.000 0.424 44 Y N 1.303 121.664 120.300 0.102 0.000 2.327 44 Y HA 0.512 5.062 4.550 0.001 0.000 0.336 44 Y C -0.064 175.911 175.900 0.124 0.000 1.035 44 Y CA -0.224 57.930 58.100 0.090 0.000 1.165 44 Y CB 1.053 39.545 38.460 0.054 0.000 1.181 44 Y HN 0.708 nan 8.280 nan 0.000 0.494 45 D N 5.027 125.150 120.400 -0.462 0.000 2.380 45 D HA 0.311 4.951 4.640 0.001 0.000 0.230 45 D C 0.733 176.659 176.300 -0.623 0.000 1.154 45 D CA 0.347 54.153 54.000 -0.323 0.000 0.859 45 D CB 1.295 42.030 40.800 -0.107 0.000 1.045 45 D HN 0.746 nan 8.370 nan 0.000 0.495 46 A N 4.626 127.240 122.820 -0.343 0.000 1.908 46 A HA -0.179 4.141 4.320 0.001 0.000 0.218 46 A C 2.175 179.654 177.584 -0.174 0.000 1.181 46 A CA 1.127 53.066 52.037 -0.163 0.000 0.627 46 A CB -0.575 18.398 19.000 -0.045 0.000 0.818 46 A HN 0.762 nan 8.150 nan 0.000 0.445 47 I N -1.071 119.370 120.570 -0.214 0.000 2.113 47 I HA -0.224 3.946 4.170 0.001 0.000 0.238 47 I C 2.024 178.065 176.117 -0.126 0.000 1.070 47 I CA 1.129 62.334 61.300 -0.159 0.000 1.332 47 I CB -0.324 37.567 38.000 -0.181 0.000 1.044 47 I HN 0.216 nan 8.210 nan 0.000 0.402 48 L N 0.029 121.167 121.223 -0.142 0.000 2.418 48 L HA 0.010 4.350 4.340 0.001 0.000 0.218 48 L C 0.700 177.503 176.870 -0.112 0.000 1.125 48 L CA 0.841 55.623 54.840 -0.097 0.000 0.835 48 L CB -0.904 41.113 42.059 -0.069 0.000 0.953 48 L HN 0.254 nan 8.230 nan 0.000 0.454 49 E N 0.285 120.346 120.200 -0.232 0.000 2.358 49 E HA -0.235 4.116 4.350 0.001 0.000 0.246 49 E C -0.023 176.487 176.600 -0.151 0.000 1.127 49 E CA 0.296 56.552 56.400 -0.239 0.000 0.726 49 E CB -1.105 28.620 29.700 0.042 0.000 1.272 49 E HN 0.616 nan 8.360 nan 0.000 0.390 50 R N -0.789 119.539 120.500 -0.287 0.000 2.740 50 R HA 0.576 4.916 4.340 0.001 0.000 0.273 50 R C -0.958 175.303 176.300 -0.064 0.000 0.998 50 R CA -1.066 54.999 56.100 -0.059 0.000 0.900 50 R CB 0.829 31.119 30.300 -0.017 0.000 1.223 50 R HN -0.131 nan 8.270 nan 0.000 0.466 51 N N 0.432 119.180 118.700 0.080 0.000 2.470 51 N HA 0.320 5.061 4.740 0.001 0.000 0.268 51 N C -0.436 175.107 175.510 0.054 0.000 1.136 51 N CA -0.235 52.876 53.050 0.101 0.000 0.961 51 N CB 1.589 40.152 38.487 0.126 0.000 1.067 51 N HN 0.498 nan 8.380 nan 0.000 0.468 52 V N -1.095 118.852 119.914 0.054 0.000 3.141 52 V HA 0.968 5.088 4.120 0.001 0.000 0.312 52 V C -0.636 175.476 176.094 0.030 0.000 1.157 52 V CA -1.352 60.971 62.300 0.037 0.000 1.041 52 V CB 1.612 33.459 31.823 0.040 0.000 1.071 52 V HN 0.577 nan 8.190 nan 0.000 0.441 53 A N 1.922 124.750 122.820 0.012 0.000 2.331 53 A HA 0.893 5.214 4.320 0.001 0.000 0.320 53 A C -0.670 176.917 177.584 0.005 0.000 1.138 53 A CA -0.688 51.357 52.037 0.013 0.000 0.790 53 A CB 0.790 19.796 19.000 0.009 0.000 1.206 53 A HN 0.850 nan 8.150 nan 0.000 0.470 54 I N 1.649 122.248 120.570 0.049 0.000 2.412 54 I HA 0.396 4.567 4.170 0.001 0.000 0.296 54 I C 0.101 176.299 176.117 0.134 0.000 0.987 54 I CA -0.506 60.847 61.300 0.088 0.000 1.180 54 I CB 1.979 40.104 38.000 0.209 0.000 1.340 54 I HN 0.683 nan 8.210 nan 0.000 0.455 55 K N 6.403 126.811 120.400 0.014 0.000 2.376 55 K HA 0.362 4.682 4.320 0.001 0.000 0.257 55 K C -0.868 175.559 176.600 -0.290 0.000 0.939 55 K CA -0.756 55.491 56.287 -0.066 0.000 0.809 55 K CB 1.423 33.869 32.500 -0.090 0.000 1.121 55 K HN 0.449 nan 8.250 nan 0.000 0.425 56 K N 5.964 126.106 120.400 -0.430 0.000 2.354 56 K HA 0.182 4.503 4.320 0.001 0.000 0.257 56 K C -0.650 175.617 176.600 -0.555 0.000 1.062 56 K CA -0.785 54.977 56.287 -0.874 0.000 0.971 56 K CB 0.500 32.188 32.500 -1.352 0.000 1.305 56 K HN 0.481 nan 8.250 nan 0.000 0.449 57 L N 3.055 123.981 121.223 -0.496 0.000 2.559 57 L HA -0.054 4.287 4.340 0.001 0.000 0.282 57 L C 0.554 177.207 176.870 -0.361 0.000 1.232 57 L CA 0.806 55.419 54.840 -0.378 0.000 0.885 57 L CB 0.579 42.416 42.059 -0.369 0.000 1.131 57 L HN 0.608 nan 8.230 nan 0.000 0.498 58 S N 4.885 120.413 115.700 -0.286 0.000 2.499 58 S HA 0.474 4.944 4.470 0.001 0.000 0.279 58 S C 0.346 174.850 174.600 -0.159 0.000 1.219 58 S CA -0.874 57.204 58.200 -0.203 0.000 1.062 58 S CB 1.153 64.271 63.200 -0.137 0.000 0.978 58 S HN 0.554 nan 8.310 nan 0.000 0.489 59 R N 1.054 121.511 120.500 -0.070 0.000 3.158 59 R HA -0.108 4.232 4.340 0.001 0.000 0.244 59 R C -2.175 174.111 176.300 -0.023 0.000 0.900 59 R CA 0.629 56.755 56.100 0.043 0.000 0.618 59 R CB -2.484 27.927 30.300 0.185 0.000 1.061 59 R HN 0.615 nan 8.270 nan 0.000 0.471 60 P HA -0.176 nan 4.420 nan 0.000 0.219 60 P C 0.593 177.246 177.300 -1.079 0.000 1.144 60 P CA 1.588 64.058 63.100 -1.051 0.000 0.806 60 P CB 0.004 30.657 31.700 -1.744 0.000 0.771 61 F N -3.060 116.880 119.950 -0.018 0.000 2.915 61 F HA 0.237 4.765 4.527 0.001 0.000 0.347 61 F C 2.016 177.767 175.800 -0.082 0.000 1.104 61 F CA -0.771 57.210 58.000 -0.031 0.000 1.126 61 F CB -1.515 37.462 39.000 -0.038 0.000 1.145 61 F HN -0.131 nan 8.300 nan 0.000 0.541 62 Q N 2.773 122.600 119.800 0.044 0.000 2.224 62 Q HA -0.266 4.074 4.340 0.001 0.000 0.213 62 Q C 0.207 176.115 176.000 -0.153 0.000 0.998 62 Q CA 2.299 58.047 55.803 -0.091 0.000 0.895 62 Q CB -0.648 27.961 28.738 -0.214 0.000 0.926 62 Q HN 0.668 nan 8.270 nan 0.000 0.417 63 N N -2.220 116.319 118.700 -0.267 0.000 3.229 63 N HA 0.087 4.827 4.740 0.001 0.000 0.315 63 N C 0.120 175.615 175.510 -0.025 0.000 1.520 63 N CA -0.416 52.545 53.050 -0.148 0.000 0.769 63 N CB 0.701 39.059 38.487 -0.215 0.000 1.766 63 N HN 0.040 nan 8.380 nan 0.000 0.618 64 Q N -0.794 119.031 119.800 0.042 0.000 2.008 64 Q HA -0.086 4.255 4.340 0.001 0.000 0.196 64 Q C 1.407 177.446 176.000 0.064 0.000 0.973 64 Q CA 2.745 58.630 55.803 0.137 0.000 0.826 64 Q CB -0.582 28.275 28.738 0.198 0.000 0.894 64 Q HN 0.862 nan 8.270 nan 0.000 0.439 65 T N -1.378 113.210 114.554 0.057 0.000 2.680 65 T HA -0.322 4.029 4.350 0.001 0.000 0.268 65 T C 1.502 176.187 174.700 -0.025 0.000 1.033 65 T CA 1.881 63.994 62.100 0.022 0.000 1.152 65 T CB -1.038 67.857 68.868 0.045 0.000 0.859 65 T HN 0.448 nan 8.240 nan 0.000 0.452 66 H N 1.682 120.655 119.070 -0.162 0.000 2.257 66 H HA -0.110 4.446 4.556 0.001 0.000 0.292 66 H C 2.912 178.030 175.328 -0.349 0.000 1.075 66 H CA 1.411 57.322 56.048 -0.229 0.000 1.212 66 H CB -0.567 29.066 29.762 -0.214 0.000 1.354 66 H HN 0.558 nan 8.280 nan 0.000 0.497 67 A N 1.176 123.835 122.820 -0.267 0.000 1.917 67 A HA -0.259 4.061 4.320 0.001 0.000 0.219 67 A C 2.281 179.266 177.584 -0.998 0.000 1.182 67 A CA 2.036 53.738 52.037 -0.559 0.000 0.633 67 A CB -0.627 18.097 19.000 -0.460 0.000 0.819 67 A HN 0.416 nan 8.150 nan 0.000 0.448 68 K N -0.546 119.236 120.400 -1.029 0.000 2.032 68 K HA -0.216 4.104 4.320 0.001 0.000 0.209 68 K C 2.309 178.626 176.600 -0.471 0.000 1.048 68 K CA 1.774 57.503 56.287 -0.931 0.000 0.927 68 K CB -0.163 32.182 32.500 -0.258 0.000 0.712 68 K HN 0.522 nan 8.250 nan 0.000 0.441 69 R N -0.167 120.139 120.500 -0.323 0.000 2.055 69 R HA -0.004 4.336 4.340 0.001 0.000 0.228 69 R C 2.504 178.667 176.300 -0.227 0.000 1.143 69 R CA 1.096 57.065 56.100 -0.219 0.000 0.945 69 R CB -0.508 29.670 30.300 -0.202 0.000 0.841 69 R HN 0.220 nan 8.270 nan 0.000 0.429 70 A N 0.948 123.599 122.820 -0.282 0.000 1.903 70 A HA -0.288 4.033 4.320 0.001 0.000 0.219 70 A C 2.060 179.535 177.584 -0.182 0.000 1.191 70 A CA 1.810 53.693 52.037 -0.257 0.000 0.638 70 A CB -0.974 17.825 19.000 -0.334 0.000 0.823 70 A HN 0.510 nan 8.150 nan 0.000 0.451 71 Y N 0.121 120.212 120.300 -0.348 0.000 2.049 71 Y HA -0.272 4.278 4.550 0.001 0.000 0.277 71 Y C 2.556 178.353 175.900 -0.172 0.000 1.143 71 Y CA 2.514 60.462 58.100 -0.254 0.000 1.115 71 Y CB -0.587 37.606 38.460 -0.444 0.000 0.975 71 Y HN 0.294 nan 8.280 nan 0.000 0.487 72 R N 0.419 120.854 120.500 -0.109 0.000 2.113 72 R HA -0.308 4.032 4.340 0.001 0.000 0.244 72 R C 2.388 178.574 176.300 -0.190 0.000 1.142 72 R CA 2.237 58.254 56.100 -0.138 0.000 0.953 72 R CB -0.535 29.744 30.300 -0.036 0.000 0.860 72 R HN 0.657 nan 8.270 nan 0.000 0.438 73 E N -0.062 120.053 120.200 -0.142 0.000 2.035 73 E HA -0.267 4.084 4.350 0.001 0.000 0.204 73 E C 1.803 178.338 176.600 -0.110 0.000 1.025 73 E CA 1.923 58.274 56.400 -0.081 0.000 0.835 73 E CB -0.289 29.368 29.700 -0.071 0.000 0.764 73 E HN 0.231 nan 8.360 nan 0.000 0.457 74 L N 0.401 121.535 121.223 -0.149 0.000 1.997 74 L HA -0.238 4.102 4.340 0.001 0.000 0.216 74 L C 2.618 179.380 176.870 -0.181 0.000 1.074 74 L CA 1.536 56.292 54.840 -0.140 0.000 0.763 74 L CB -1.038 40.937 42.059 -0.140 0.000 0.890 74 L HN 0.201 nan 8.230 nan 0.000 0.434 75 V N -0.736 118.993 119.914 -0.310 0.000 2.392 75 V HA -0.301 3.819 4.120 0.001 0.000 0.249 75 V C 2.377 178.354 176.094 -0.194 0.000 1.059 75 V CA 1.766 63.890 62.300 -0.293 0.000 1.051 75 V CB -0.540 31.029 31.823 -0.424 0.000 0.658 75 V HN 0.370 nan 8.190 nan 0.000 0.455 76 L N -1.550 119.552 121.223 -0.203 0.000 2.068 76 L HA -0.099 4.241 4.340 0.001 0.000 0.204 76 L C 2.571 179.308 176.870 -0.222 0.000 1.076 76 L CA 1.267 55.961 54.840 -0.244 0.000 0.753 76 L CB -0.609 41.236 42.059 -0.355 0.000 0.910 76 L HN 0.204 nan 8.230 nan 0.000 0.439 77 M N -0.074 119.446 119.600 -0.133 0.000 2.195 77 M HA -0.227 4.253 4.480 0.001 0.000 0.260 77 M C 2.266 178.550 176.300 -0.027 0.000 1.066 77 M CA 1.626 56.911 55.300 -0.025 0.000 1.089 77 M CB -0.671 31.956 32.600 0.044 0.000 1.377 77 M HN 0.106 nan 8.290 nan 0.000 0.411 78 K N -0.420 119.950 120.400 -0.051 0.000 2.186 78 K HA 0.026 4.346 4.320 0.001 0.000 0.202 78 K C 1.860 178.441 176.600 -0.030 0.000 1.052 78 K CA 1.027 57.295 56.287 -0.032 0.000 0.965 78 K CB -0.169 32.306 32.500 -0.041 0.000 0.746 78 K HN 0.301 nan 8.250 nan 0.000 0.457 79 C N -0.272 118.994 119.300 -0.056 0.000 2.507 79 C HA 0.273 4.733 4.460 0.001 0.000 0.280 79 C C 0.404 175.383 174.990 -0.017 0.000 1.345 79 C CA -0.554 58.440 59.018 -0.041 0.000 1.736 79 C CB 0.057 27.759 27.740 -0.063 0.000 2.060 79 C HN 0.053 nan 8.230 nan 0.000 0.498 80 V N 3.124 123.009 119.914 -0.048 0.000 2.585 80 V HA 0.130 4.251 4.120 0.001 0.000 0.296 80 V C -0.183 175.961 176.094 0.084 0.000 1.035 80 V CA 0.775 63.087 62.300 0.020 0.000 1.084 80 V CB 0.278 32.039 31.823 -0.104 0.000 0.953 80 V HN 0.541 nan 8.190 nan 0.000 0.483 81 N N 2.791 121.600 118.700 0.183 0.000 2.675 81 N HA 0.348 5.088 4.740 0.001 0.000 0.254 81 N C -1.175 174.327 175.510 -0.014 0.000 1.224 81 N CA -0.422 52.681 53.050 0.089 0.000 0.777 81 N CB 0.530 39.068 38.487 0.086 0.000 1.256 81 N HN 0.850 nan 8.380 nan 0.000 0.531 82 H N 0.345 119.274 119.070 -0.235 0.000 2.894 82 H HA 0.289 4.846 4.556 0.001 0.000 0.367 82 H C 0.877 176.101 175.328 -0.173 0.000 1.144 82 H CA -0.751 55.073 56.048 -0.374 0.000 1.180 82 H CB 1.529 30.841 29.762 -0.749 0.000 1.758 82 H HN 0.236 nan 8.280 nan 0.000 0.541 83 K N 2.439 122.493 120.400 -0.578 0.000 2.103 83 K HA -0.169 4.152 4.320 0.001 0.000 0.207 83 K C -0.060 176.438 176.600 -0.170 0.000 1.048 83 K CA 2.061 58.155 56.287 -0.322 0.000 0.930 83 K CB -0.135 32.167 32.500 -0.331 0.000 0.716 83 K HN 0.546 nan 8.250 nan 0.000 0.444 84 N N 0.608 119.255 118.700 -0.089 0.000 2.362 84 N HA 0.156 4.897 4.740 0.001 0.000 0.211 84 N C -0.870 174.717 175.510 0.129 0.000 1.170 84 N CA 0.041 53.145 53.050 0.090 0.000 0.828 84 N CB 0.373 38.960 38.487 0.167 0.000 1.034 84 N HN 0.141 nan 8.380 nan 0.000 0.475 85 I N 0.865 121.508 120.570 0.121 0.000 2.499 85 I HA 0.252 4.423 4.170 0.001 0.000 0.288 85 I C 0.138 176.335 176.117 0.133 0.000 1.048 85 I CA -1.176 60.227 61.300 0.170 0.000 1.062 85 I CB 1.331 39.464 38.000 0.222 0.000 1.238 85 I HN -0.109 nan 8.210 nan 0.000 0.426 86 I N 4.258 124.909 120.570 0.134 0.000 3.017 86 I HA 0.009 4.180 4.170 0.001 0.000 0.310 86 I C 1.049 177.228 176.117 0.104 0.000 1.220 86 I CA 0.901 62.254 61.300 0.089 0.000 1.450 86 I CB 0.388 38.422 38.000 0.057 0.000 1.317 86 I HN 0.716 nan 8.210 nan 0.000 0.570 87 G N 7.041 115.876 108.800 0.059 0.000 2.348 87 G HA2 0.494 4.454 3.960 0.001 0.000 0.312 87 G HA3 0.494 4.454 3.960 0.001 0.000 0.312 87 G C -1.020 173.910 174.900 0.051 0.000 1.126 87 G CA -0.681 44.449 45.100 0.051 0.000 0.865 87 G HN 0.648 nan 8.290 nan 0.000 0.474 88 L N 2.109 123.363 121.223 0.051 0.000 2.326 88 L HA 0.493 4.834 4.340 0.001 0.000 0.278 88 L C 0.539 177.434 176.870 0.042 0.000 1.092 88 L CA -0.183 54.685 54.840 0.046 0.000 0.810 88 L CB 1.110 43.194 42.059 0.042 0.000 1.153 88 L HN 0.533 nan 8.230 nan 0.000 0.439 89 L N 3.684 124.936 121.223 0.047 0.000 2.653 89 L HA 0.415 4.756 4.340 0.001 0.000 0.230 89 L C 0.610 177.528 176.870 0.081 0.000 1.055 89 L CA 0.018 54.893 54.840 0.058 0.000 0.880 89 L CB 0.251 42.347 42.059 0.062 0.000 1.195 89 L HN 0.836 nan 8.230 nan 0.000 0.492 90 N N -1.830 116.923 118.700 0.089 0.000 3.373 90 N HA 0.419 5.159 4.740 0.001 0.000 0.275 90 N C -2.037 173.547 175.510 0.123 0.000 1.489 90 N CA -0.455 52.673 53.050 0.129 0.000 0.872 90 N CB 2.072 40.689 38.487 0.217 0.000 1.555 90 N HN -0.189 nan 8.380 nan 0.000 0.500 91 V N 0.966 120.989 119.914 0.181 0.000 3.225 91 V HA 0.890 5.011 4.120 0.001 0.000 0.293 91 V C -1.988 174.277 176.094 0.285 0.000 1.405 91 V CA -0.288 62.092 62.300 0.133 0.000 1.038 91 V CB 1.693 33.551 31.823 0.059 0.000 1.123 91 V HN 0.830 nan 8.190 nan 0.000 0.447 92 F N 1.150 121.179 119.950 0.132 0.000 2.890 92 F HA 0.745 5.272 4.527 0.001 0.000 0.326 92 F C -1.242 174.698 175.800 0.234 0.000 1.143 92 F CA 0.072 58.161 58.000 0.148 0.000 0.906 92 F CB 1.041 40.124 39.000 0.139 0.000 1.303 92 F HN 0.769 nan 8.300 nan 0.000 0.447 93 T N 1.849 116.686 114.554 0.473 0.000 2.909 93 T HA 0.608 4.958 4.350 0.001 0.000 0.299 93 T C -2.484 172.430 174.700 0.357 0.000 1.073 93 T CA -1.767 60.577 62.100 0.407 0.000 0.999 93 T CB 2.218 71.350 68.868 0.439 0.000 1.098 93 T HN 0.609 nan 8.240 nan 0.000 0.477 94 P HA 0.103 nan 4.420 nan 0.000 0.235 94 P C 0.138 177.242 177.300 -0.327 0.000 1.177 94 P CA 0.196 63.041 63.100 -0.425 0.000 0.785 94 P CB 0.322 31.956 31.700 -0.110 0.000 0.885 95 Q N 0.684 120.480 119.800 -0.007 0.000 2.361 95 Q HA 0.021 4.362 4.340 0.001 0.000 0.276 95 Q C 1.303 177.314 176.000 0.019 0.000 1.022 95 Q CA 0.766 56.604 55.803 0.058 0.000 0.898 95 Q CB 0.515 29.396 28.738 0.238 0.000 1.246 95 Q HN -0.058 nan 8.270 nan 0.000 0.410 96 K N 0.135 120.540 120.400 0.009 0.000 2.167 96 K HA 0.023 4.343 4.320 0.001 0.000 0.203 96 K C 0.327 176.984 176.600 0.096 0.000 1.052 96 K CA 0.880 57.175 56.287 0.013 0.000 0.956 96 K CB 0.320 32.816 32.500 -0.007 0.000 0.735 96 K HN 0.697 nan 8.250 nan 0.000 0.451 97 S N -1.620 114.161 115.700 0.136 0.000 2.671 97 S HA 0.196 4.667 4.470 0.001 0.000 0.277 97 S C 0.560 175.128 174.600 -0.054 0.000 1.165 97 S CA -0.878 57.407 58.200 0.142 0.000 0.822 97 S CB 0.643 63.861 63.200 0.029 0.000 1.150 97 S HN -0.051 nan 8.310 nan 0.000 0.479 98 L N 1.553 122.448 121.223 -0.548 0.000 2.058 98 L HA -0.200 4.140 4.340 0.001 0.000 0.226 98 L C 2.181 178.836 176.870 -0.359 0.000 1.089 98 L CA 2.697 56.967 54.840 -0.949 0.000 0.799 98 L CB -1.307 40.379 42.059 -0.622 0.000 0.900 98 L HN 0.908 nan 8.230 nan 0.000 0.442 99 E N -0.642 119.454 120.200 -0.172 0.000 2.028 99 E HA -0.189 4.162 4.350 0.001 0.000 0.191 99 E C 2.063 178.651 176.600 -0.020 0.000 0.988 99 E CA 1.349 57.699 56.400 -0.083 0.000 0.799 99 E CB -0.251 29.412 29.700 -0.062 0.000 0.755 99 E HN 0.521 nan 8.360 nan 0.000 0.447 100 E N 0.254 120.469 120.200 0.025 0.000 2.097 100 E HA -0.154 4.196 4.350 0.001 0.000 0.196 100 E C 0.102 176.801 176.600 0.166 0.000 1.000 100 E CA 0.420 56.866 56.400 0.077 0.000 0.804 100 E CB -0.371 29.385 29.700 0.093 0.000 0.740 100 E HN 0.122 nan 8.360 nan 0.000 0.454 101 F N 1.385 121.370 119.950 0.059 0.000 2.276 101 F HA -0.219 4.308 4.527 0.001 0.000 0.428 101 F C 1.167 176.950 175.800 -0.028 0.000 0.915 101 F CA 1.202 59.289 58.000 0.144 0.000 1.051 101 F CB -0.173 38.989 39.000 0.269 0.000 0.847 101 F HN 0.068 nan 8.300 nan 0.000 0.511 102 Q N 2.388 122.206 119.800 0.029 0.000 1.988 102 Q HA 0.182 4.523 4.340 0.001 0.000 0.202 102 Q C -1.608 174.539 176.000 0.245 0.000 0.760 102 Q CA -0.043 55.739 55.803 -0.034 0.000 0.940 102 Q CB 0.459 29.197 28.738 0.001 0.000 1.214 102 Q HN 0.673 nan 8.270 nan 0.000 0.432 103 D N -1.396 119.072 120.400 0.114 0.000 2.720 103 D HA 0.334 4.975 4.640 0.001 0.000 0.239 103 D C -1.239 175.103 176.300 0.070 0.000 1.218 103 D CA -0.446 53.556 54.000 0.004 0.000 0.748 103 D CB 0.969 41.770 40.800 0.000 0.000 1.387 103 D HN -0.061 nan 8.370 nan 0.000 0.438 104 V N 0.406 120.242 119.914 -0.131 0.000 2.914 104 V HA 0.683 4.804 4.120 0.001 0.000 0.314 104 V C -1.299 174.586 176.094 -0.347 0.000 1.084 104 V CA -0.617 61.657 62.300 -0.043 0.000 0.963 104 V CB 1.805 33.600 31.823 -0.046 0.000 1.025 104 V HN 0.595 nan 8.190 nan 0.000 0.432 105 Y N 2.648 122.653 120.300 -0.492 0.000 2.442 105 Y HA 0.645 5.196 4.550 0.001 0.000 0.344 105 Y C -0.170 175.462 175.900 -0.445 0.000 0.976 105 Y CA -0.856 56.853 58.100 -0.651 0.000 1.040 105 Y CB 1.872 39.528 38.460 -1.341 0.000 1.228 105 Y HN 0.356 nan 8.280 nan 0.000 0.451 106 I N 3.903 124.380 120.570 -0.154 0.000 2.389 106 I HA 0.385 4.555 4.170 0.001 0.000 0.288 106 I C -0.998 175.094 176.117 -0.041 0.000 0.999 106 I CA -1.012 60.244 61.300 -0.074 0.000 1.129 106 I CB 1.503 39.464 38.000 -0.066 0.000 1.288 106 I HN 0.278 nan 8.210 nan 0.000 0.444 107 V N 7.581 127.491 119.914 -0.007 0.000 2.364 107 V HA 0.412 4.532 4.120 0.001 0.000 0.272 107 V C 0.298 176.396 176.094 0.006 0.000 1.036 107 V CA -0.423 61.861 62.300 -0.027 0.000 0.880 107 V CB 1.043 32.834 31.823 -0.054 0.000 0.991 107 V HN 0.660 nan 8.190 nan 0.000 0.460 108 M N 2.812 122.412 119.600 0.001 0.000 2.644 108 M HA 0.720 5.200 4.480 0.001 0.000 0.304 108 M C -0.162 176.146 176.300 0.014 0.000 1.215 108 M CA -0.848 54.461 55.300 0.015 0.000 0.871 108 M CB 2.106 34.714 32.600 0.013 0.000 1.740 108 M HN 0.707 nan 8.290 nan 0.000 0.464 109 E N 1.251 121.462 120.200 0.019 0.000 2.438 109 E HA 0.326 4.676 4.350 0.001 0.000 0.261 109 E C -1.441 175.165 176.600 0.010 0.000 1.103 109 E CA -0.555 55.854 56.400 0.016 0.000 0.959 109 E CB 0.749 30.458 29.700 0.015 0.000 0.958 109 E HN 0.612 nan 8.360 nan 0.000 0.447 110 L N 1.790 123.021 121.223 0.013 0.000 2.331 110 L HA 0.446 4.786 4.340 0.001 0.000 0.275 110 L C -0.581 176.293 176.870 0.005 0.000 1.022 110 L CA -0.516 54.330 54.840 0.010 0.000 0.812 110 L CB 1.598 43.670 42.059 0.022 0.000 1.257 110 L HN 0.674 nan 8.230 nan 0.000 0.435 111 M N 1.291 120.890 119.600 -0.001 0.000 2.755 111 M HA 0.324 4.804 4.480 0.001 0.000 0.298 111 M C 0.211 176.508 176.300 -0.005 0.000 1.251 111 M CA -0.638 54.658 55.300 -0.006 0.000 0.817 111 M CB 1.547 34.137 32.600 -0.017 0.000 1.760 111 M HN 0.506 nan 8.290 nan 0.000 0.473 112 D N 0.663 121.059 120.400 -0.007 0.000 2.149 112 D HA 0.229 4.869 4.640 0.001 0.000 0.201 112 D C 0.434 176.729 176.300 -0.009 0.000 0.972 112 D CA 1.008 55.005 54.000 -0.005 0.000 0.835 112 D CB 0.496 41.293 40.800 -0.005 0.000 0.966 112 D HN 0.596 nan 8.370 nan 0.000 0.476 113 A N -0.534 122.277 122.820 -0.015 0.000 2.511 113 A HA 0.374 4.694 4.320 0.001 0.000 0.293 113 A C -0.962 176.607 177.584 -0.026 0.000 1.098 113 A CA -0.732 51.294 52.037 -0.017 0.000 0.643 113 A CB 0.513 19.505 19.000 -0.013 0.000 1.302 113 A HN -0.020 nan 8.150 nan 0.000 0.446 114 N N -0.761 117.923 118.700 -0.026 0.000 2.379 114 N HA 0.357 5.098 4.740 0.001 0.000 0.260 114 N C 0.435 175.925 175.510 -0.033 0.000 1.254 114 N CA -0.549 52.480 53.050 -0.035 0.000 0.958 114 N CB 0.634 39.102 38.487 -0.032 0.000 1.208 114 N HN 0.527 nan 8.380 nan 0.000 0.532 115 L N 0.655 121.852 121.223 -0.043 0.000 2.591 115 L HA 0.061 4.402 4.340 0.001 0.000 0.228 115 L C 1.384 178.242 176.870 -0.021 0.000 1.133 115 L CA 0.141 54.958 54.840 -0.037 0.000 0.880 115 L CB -0.063 41.962 42.059 -0.056 0.000 1.033 115 L HN 0.730 nan 8.230 nan 0.000 0.450 116 C N -0.802 118.487 119.300 -0.019 0.000 2.475 116 C HA -0.123 4.338 4.460 0.001 0.000 0.279 116 C C 2.575 177.568 174.990 0.005 0.000 1.322 116 C CA 0.427 59.443 59.018 -0.003 0.000 1.734 116 C CB -0.231 27.507 27.740 -0.004 0.000 2.005 116 C HN 0.562 nan 8.230 nan 0.000 0.495 117 Q N 1.200 120.999 119.800 -0.001 0.000 2.030 117 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 117 Q C 2.054 178.062 176.000 0.013 0.000 0.986 117 Q CA 2.263 58.067 55.803 0.003 0.000 0.843 117 Q CB -0.276 28.460 28.738 -0.003 0.000 0.904 117 Q HN 0.482 nan 8.270 nan 0.000 0.420 118 V N 0.558 120.480 119.914 0.012 0.000 2.490 118 V HA -0.225 3.895 4.120 0.001 0.000 0.250 118 V C 2.145 178.269 176.094 0.050 0.000 1.061 118 V CA 1.585 63.900 62.300 0.025 0.000 1.064 118 V CB -0.586 31.245 31.823 0.014 0.000 0.670 118 V HN 0.424 nan 8.190 nan 0.000 0.461 119 I N -0.330 120.265 120.570 0.042 0.000 2.916 119 I HA -0.139 4.032 4.170 0.001 0.000 0.267 119 I C 1.910 178.123 176.117 0.160 0.000 1.263 119 I CA 0.823 62.162 61.300 0.065 0.000 1.471 119 I CB -0.061 37.955 38.000 0.026 0.000 1.089 119 I HN 0.308 nan 8.210 nan 0.000 0.468 120 Q N 0.874 120.730 119.800 0.093 0.000 2.201 120 Q HA 0.277 4.618 4.340 0.001 0.000 0.217 120 Q C -0.166 175.844 176.000 0.016 0.000 0.860 120 Q CA 0.023 55.858 55.803 0.054 0.000 0.984 120 Q CB 0.270 29.017 28.738 0.015 0.000 1.095 120 Q HN 0.418 nan 8.270 nan 0.000 0.477 121 M N -3.112 116.526 119.600 0.063 0.000 2.843 121 M HA 0.596 5.076 4.480 0.001 0.000 0.273 121 M C -1.098 175.260 176.300 0.097 0.000 1.286 121 M CA -0.920 54.393 55.300 0.022 0.000 0.807 121 M CB 1.872 34.486 32.600 0.023 0.000 1.684 121 M HN -0.281 nan 8.290 nan 0.000 0.458 122 E N 1.478 121.710 120.200 0.053 0.000 2.171 122 E HA 0.733 5.083 4.350 0.001 0.000 0.271 122 E C -1.400 175.245 176.600 0.074 0.000 0.916 122 E CA -0.661 55.799 56.400 0.100 0.000 0.774 122 E CB 2.960 32.681 29.700 0.036 0.000 1.128 122 E HN 0.522 nan 8.360 nan 0.000 0.403 123 L N 1.599 122.872 121.223 0.083 0.000 2.286 123 L HA 0.429 4.769 4.340 0.001 0.000 0.265 123 L C 0.132 177.041 176.870 0.066 0.000 1.012 123 L CA -1.216 53.668 54.840 0.073 0.000 0.818 123 L CB 1.266 43.377 42.059 0.087 0.000 1.337 123 L HN 0.513 nan 8.230 nan 0.000 0.438 124 D N -1.597 118.856 120.400 0.088 0.000 2.253 124 D HA 0.100 4.740 4.640 0.001 0.000 0.249 124 D C 0.707 177.117 176.300 0.183 0.000 1.049 124 D CA -0.572 53.496 54.000 0.114 0.000 0.929 124 D CB 1.327 42.201 40.800 0.124 0.000 1.176 124 D HN 0.478 nan 8.370 nan 0.000 0.437 125 H N 1.304 120.533 119.070 0.264 0.000 2.292 125 H HA -0.194 4.363 4.556 0.001 0.000 0.292 125 H C 1.478 176.946 175.328 0.233 0.000 1.100 125 H CA 2.166 58.396 56.048 0.303 0.000 1.238 125 H CB 0.163 30.109 29.762 0.305 0.000 1.355 125 H HN 0.626 nan 8.280 nan 0.000 0.484 126 E N 0.319 120.754 120.200 0.392 0.000 2.035 126 E HA -0.228 4.122 4.350 0.001 0.000 0.204 126 E C 2.500 179.311 176.600 0.350 0.000 1.025 126 E CA 1.175 57.829 56.400 0.424 0.000 0.835 126 E CB -0.190 29.737 29.700 0.379 0.000 0.764 126 E HN 0.288 nan 8.360 nan 0.000 0.457 127 R N 0.547 121.173 120.500 0.211 0.000 2.097 127 R HA -0.221 4.119 4.340 0.001 0.000 0.236 127 R C 2.538 178.949 176.300 0.186 0.000 1.135 127 R CA 2.107 58.293 56.100 0.143 0.000 0.934 127 R CB -0.323 30.036 30.300 0.099 0.000 0.846 127 R HN 0.256 nan 8.270 nan 0.000 0.431 128 M N -0.281 119.444 119.600 0.208 0.000 2.082 128 M HA -0.225 4.255 4.480 0.001 0.000 0.258 128 M C 2.261 178.748 176.300 0.312 0.000 1.069 128 M CA 2.475 57.913 55.300 0.230 0.000 1.102 128 M CB -0.287 32.471 32.600 0.263 0.000 1.336 128 M HN 0.224 nan 8.290 nan 0.000 0.404 129 S N -0.722 115.201 115.700 0.372 0.000 2.383 129 S HA -0.223 4.247 4.470 0.001 0.000 0.229 129 S C 1.849 176.799 174.600 0.583 0.000 1.030 129 S CA 1.487 59.911 58.200 0.374 0.000 1.002 129 S CB -0.646 62.557 63.200 0.006 0.000 0.829 129 S HN 0.739 nan 8.310 nan 0.000 0.467 130 Y N 1.682 122.138 120.300 0.261 0.000 2.184 130 Y HA 0.142 4.692 4.550 0.001 0.000 0.290 130 Y C 1.934 177.860 175.900 0.043 0.000 1.129 130 Y CA 1.201 59.197 58.100 -0.174 0.000 1.144 130 Y CB -0.800 37.207 38.460 -0.754 0.000 0.995 130 Y HN 0.243 nan 8.280 nan 0.000 0.513 131 L N -0.767 120.448 121.223 -0.015 0.000 2.043 131 L HA -0.285 4.055 4.340 0.001 0.000 0.212 131 L C 2.390 179.248 176.870 -0.021 0.000 1.075 131 L CA 0.881 55.653 54.840 -0.114 0.000 0.752 131 L CB -0.699 41.346 42.059 -0.024 0.000 0.891 131 L HN 0.259 nan 8.230 nan 0.000 0.432 132 L N -1.127 120.171 121.223 0.125 0.000 2.012 132 L HA -0.280 4.060 4.340 0.001 0.000 0.210 132 L C 2.425 179.385 176.870 0.150 0.000 1.073 132 L CA 1.897 56.827 54.840 0.150 0.000 0.748 132 L CB -1.413 40.804 42.059 0.263 0.000 0.891 132 L HN 0.272 nan 8.230 nan 0.000 0.431 133 Y N 0.985 121.369 120.300 0.140 0.000 2.030 133 Y HA -0.354 4.196 4.550 0.001 0.000 0.274 133 Y C 2.815 178.724 175.900 0.014 0.000 1.153 133 Y CA 2.189 60.388 58.100 0.164 0.000 1.115 133 Y CB -0.363 38.342 38.460 0.408 0.000 0.969 133 Y HN 0.280 nan 8.280 nan 0.000 0.488 134 Q N -0.160 119.626 119.800 -0.024 0.000 2.029 134 Q HA -0.340 4.000 4.340 0.001 0.000 0.209 134 Q C 2.498 178.402 176.000 -0.160 0.000 0.999 134 Q CA 2.306 58.007 55.803 -0.169 0.000 0.857 134 Q CB -0.489 28.062 28.738 -0.313 0.000 0.926 134 Q HN 0.647 nan 8.270 nan 0.000 0.415 135 M N 0.550 120.074 119.600 -0.127 0.000 2.113 135 M HA -0.284 4.196 4.480 0.001 0.000 0.255 135 M C 2.034 178.261 176.300 -0.122 0.000 1.073 135 M CA 1.744 56.981 55.300 -0.106 0.000 1.091 135 M CB -0.163 32.390 32.600 -0.078 0.000 1.309 135 M HN 0.249 nan 8.290 nan 0.000 0.407 136 L N -0.977 120.167 121.223 -0.132 0.000 2.017 136 L HA -0.281 4.059 4.340 0.001 0.000 0.208 136 L C 2.593 179.338 176.870 -0.208 0.000 1.073 136 L CA 1.338 56.088 54.840 -0.150 0.000 0.745 136 L CB -0.882 41.112 42.059 -0.109 0.000 0.894 136 L HN 0.493 nan 8.230 nan 0.000 0.432 137 C N 0.265 119.388 119.300 -0.294 0.000 2.403 137 C HA -0.162 4.299 4.460 0.001 0.000 0.277 137 C C 2.867 177.715 174.990 -0.237 0.000 1.248 137 C CA 1.056 59.912 59.018 -0.270 0.000 1.762 137 C CB -1.574 26.012 27.740 -0.257 0.000 2.014 137 C HN 0.731 nan 8.230 nan 0.000 0.486 138 G N -0.042 108.663 108.800 -0.158 0.000 2.394 138 G HA2 -0.096 3.865 3.960 0.001 0.000 0.215 138 G HA3 -0.096 3.865 3.960 0.001 0.000 0.215 138 G C 1.466 176.289 174.900 -0.129 0.000 1.165 138 G CA 0.601 45.622 45.100 -0.131 0.000 0.784 138 G HN 0.526 nan 8.290 nan 0.000 0.535 139 I N 0.713 121.187 120.570 -0.161 0.000 2.202 139 I HA -0.110 4.060 4.170 0.001 0.000 0.242 139 I C 2.647 178.568 176.117 -0.327 0.000 1.091 139 I CA 1.479 62.635 61.300 -0.241 0.000 1.368 139 I CB -0.148 37.652 38.000 -0.334 0.000 1.058 139 I HN 0.145 nan 8.210 nan 0.000 0.410 140 K N 0.835 121.075 120.400 -0.267 0.000 2.189 140 K HA -0.320 4.001 4.320 0.001 0.000 0.207 140 K C 1.985 178.546 176.600 -0.065 0.000 1.046 140 K CA 1.943 58.144 56.287 -0.143 0.000 0.928 140 K CB -0.504 31.939 32.500 -0.096 0.000 0.720 140 K HN 0.369 nan 8.250 nan 0.000 0.458 141 H N -0.379 118.545 119.070 -0.243 0.000 2.253 141 H HA -0.051 4.505 4.556 0.001 0.000 0.299 141 H C 1.588 176.866 175.328 -0.082 0.000 1.064 141 H CA 2.349 58.261 56.048 -0.227 0.000 1.264 141 H CB -0.477 29.033 29.762 -0.420 0.000 1.371 141 H HN 0.136 nan 8.280 nan 0.000 0.493 142 L N 0.244 121.469 121.223 0.003 0.000 2.089 142 L HA -0.262 4.078 4.340 0.001 0.000 0.213 142 L C 2.406 179.339 176.870 0.104 0.000 1.079 142 L CA 2.044 56.896 54.840 0.020 0.000 0.758 142 L CB -1.037 41.099 42.059 0.128 0.000 0.891 142 L HN 0.539 nan 8.230 nan 0.000 0.433 143 H N -1.635 117.420 119.070 -0.025 0.000 2.423 143 H HA -0.110 4.447 4.556 0.001 0.000 0.297 143 H C 2.404 177.708 175.328 -0.040 0.000 1.075 143 H CA 0.915 56.958 56.048 -0.008 0.000 1.342 143 H CB 0.161 29.935 29.762 0.021 0.000 1.395 143 H HN 0.495 nan 8.280 nan 0.000 0.530 144 S N 0.944 116.667 115.700 0.038 0.000 2.383 144 S HA -0.134 4.336 4.470 0.001 0.000 0.229 144 S C 2.090 176.658 174.600 -0.053 0.000 1.030 144 S CA 0.896 59.078 58.200 -0.030 0.000 1.002 144 S CB -0.149 62.986 63.200 -0.108 0.000 0.829 144 S HN 0.391 nan 8.310 nan 0.000 0.467 145 A N 0.306 123.076 122.820 -0.084 0.000 2.337 145 A HA 0.608 4.929 4.320 0.001 0.000 0.227 145 A C 1.603 179.164 177.584 -0.038 0.000 1.259 145 A CA 0.376 52.369 52.037 -0.073 0.000 0.870 145 A CB -1.201 17.733 19.000 -0.110 0.000 0.927 145 A HN 1.574 nan 8.150 nan 0.000 0.497 146 G N -0.496 108.291 108.800 -0.022 0.000 2.148 146 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 146 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 146 G C 0.098 174.985 174.900 -0.022 0.000 0.981 146 G CA 0.478 45.562 45.100 -0.027 0.000 0.670 146 G HN 0.555 nan 8.290 nan 0.000 0.528 147 I N 0.446 121.019 120.570 0.005 0.000 2.472 147 I HA 0.568 4.738 4.170 0.001 0.000 0.290 147 I C 0.795 176.974 176.117 0.104 0.000 1.016 147 I CA -0.777 60.544 61.300 0.035 0.000 1.348 147 I CB 1.211 39.218 38.000 0.013 0.000 1.417 147 I HN -0.037 nan 8.210 nan 0.000 0.521 148 I N 3.916 124.551 120.570 0.108 0.000 2.693 148 I HA 0.221 4.392 4.170 0.001 0.000 0.303 148 I C 0.910 177.154 176.117 0.213 0.000 1.025 148 I CA -0.591 60.815 61.300 0.176 0.000 1.086 148 I CB 2.193 40.271 38.000 0.131 0.000 1.268 148 I HN 0.667 nan 8.210 nan 0.000 0.440 149 H N 4.542 123.740 119.070 0.213 0.000 2.344 149 H HA 0.130 4.686 4.556 0.001 0.000 0.307 149 H C 0.878 176.267 175.328 0.100 0.000 1.057 149 H CA 1.516 57.670 56.048 0.176 0.000 1.373 149 H CB 0.560 30.426 29.762 0.172 0.000 1.421 149 H HN 0.595 nan 8.280 nan 0.000 0.532 150 R N -0.606 120.042 120.500 0.247 0.000 3.884 150 R HA -0.205 4.135 4.340 0.001 0.000 0.464 150 R C -0.416 175.976 176.300 0.153 0.000 0.963 150 R CA 1.418 57.582 56.100 0.107 0.000 1.408 150 R CB -1.476 28.797 30.300 -0.044 0.000 2.054 150 R HN 0.368 nan 8.270 nan 0.000 0.522 151 D N 0.182 120.788 120.400 0.344 0.000 3.078 151 D HA 0.240 4.881 4.640 0.001 0.000 0.363 151 D C -0.925 175.517 176.300 0.236 0.000 1.391 151 D CA -0.227 53.920 54.000 0.246 0.000 0.754 151 D CB 0.409 41.276 40.800 0.111 0.000 1.238 151 D HN 0.120 nan 8.370 nan 0.000 0.500 152 L N 2.204 123.472 121.223 0.074 0.000 2.278 152 L HA 0.416 4.757 4.340 0.001 0.000 0.287 152 L C 0.382 177.130 176.870 -0.204 0.000 1.072 152 L CA -0.057 54.649 54.840 -0.223 0.000 0.819 152 L CB 0.609 42.514 42.059 -0.256 0.000 1.176 152 L HN 0.134 nan 8.230 nan 0.000 0.435 153 K N 2.388 122.601 120.400 -0.312 0.000 2.495 153 K HA 0.558 4.879 4.320 0.001 0.000 0.268 153 K C -2.637 173.718 176.600 -0.409 0.000 1.008 153 K CA -1.793 54.126 56.287 -0.613 0.000 0.882 153 K CB 1.379 33.462 32.500 -0.694 0.000 1.443 153 K HN -0.125 nan 8.250 nan 0.000 0.447 154 P HA -0.192 nan 4.420 nan 0.000 0.217 154 P C 0.717 177.932 177.300 -0.141 0.000 1.148 154 P CA 1.546 64.534 63.100 -0.186 0.000 0.828 154 P CB 0.114 31.755 31.700 -0.099 0.000 0.783 155 S N -0.685 114.928 115.700 -0.146 0.000 2.382 155 S HA -0.122 4.348 4.470 0.001 0.000 0.228 155 S C 1.521 176.057 174.600 -0.106 0.000 1.027 155 S CA 1.223 59.365 58.200 -0.097 0.000 0.991 155 S CB -0.910 62.245 63.200 -0.074 0.000 0.823 155 S HN 0.273 nan 8.310 nan 0.000 0.469 156 N N 0.921 119.539 118.700 -0.136 0.000 2.461 156 N HA 0.196 4.937 4.740 0.001 0.000 0.188 156 N C -0.040 175.377 175.510 -0.155 0.000 1.134 156 N CA 0.365 53.329 53.050 -0.143 0.000 0.878 156 N CB 0.092 38.495 38.487 -0.141 0.000 0.972 156 N HN 0.437 nan 8.380 nan 0.000 0.456 157 I N 1.522 122.008 120.570 -0.140 0.000 2.354 157 I HA 0.232 4.402 4.170 0.001 0.000 0.292 157 I C 0.126 176.189 176.117 -0.090 0.000 0.989 157 I CA -1.004 60.223 61.300 -0.122 0.000 1.188 157 I CB 1.683 39.610 38.000 -0.123 0.000 1.342 157 I HN -0.263 nan 8.210 nan 0.000 0.457 158 V N 5.148 125.015 119.914 -0.078 0.000 2.919 158 V HA 0.885 5.006 4.120 0.001 0.000 0.316 158 V C -0.274 175.788 176.094 -0.054 0.000 1.077 158 V CA -0.588 61.676 62.300 -0.059 0.000 0.977 158 V CB 1.837 33.629 31.823 -0.052 0.000 1.039 158 V HN 0.589 nan 8.190 nan 0.000 0.441 159 V N -0.349 119.540 119.914 -0.042 0.000 3.181 159 V HA 0.771 4.891 4.120 0.001 0.000 0.308 159 V C -0.623 175.455 176.094 -0.026 0.000 1.214 159 V CA -0.871 61.405 62.300 -0.040 0.000 1.053 159 V CB 1.887 33.688 31.823 -0.037 0.000 1.069 159 V HN 1.109 nan 8.190 nan 0.000 0.441 160 K N -0.193 120.193 120.400 -0.023 0.000 2.349 160 K HA 0.615 4.935 4.320 0.001 0.000 0.243 160 K C 0.763 177.358 176.600 -0.008 0.000 1.058 160 K CA -0.295 55.984 56.287 -0.013 0.000 0.871 160 K CB 2.235 34.729 32.500 -0.011 0.000 1.337 160 K HN 0.735 nan 8.250 nan 0.000 0.469 161 S N 0.868 116.565 115.700 -0.004 0.000 2.489 161 S HA -0.103 4.368 4.470 0.001 0.000 0.228 161 S C 0.738 175.337 174.600 -0.001 0.000 0.995 161 S CA 1.119 59.317 58.200 -0.002 0.000 0.934 161 S CB -0.285 62.914 63.200 -0.002 0.000 0.771 161 S HN 0.650 nan 8.310 nan 0.000 0.522 162 D N 0.056 120.456 120.400 0.000 0.000 2.363 162 D HA 0.069 4.709 4.640 0.001 0.000 0.226 162 D C 0.570 176.880 176.300 0.018 0.000 1.020 162 D CA -0.093 53.909 54.000 0.002 0.000 0.892 162 D CB -0.811 39.990 40.800 0.002 0.000 0.900 162 D HN 0.250 nan 8.370 nan 0.000 0.531 163 C N 0.843 120.154 119.300 0.018 0.000 4.614 163 C HA -0.132 4.329 4.460 0.001 0.000 0.300 163 C C 0.217 175.231 174.990 0.040 0.000 1.301 163 C CA 0.803 59.844 59.018 0.038 0.000 2.073 163 C CB -2.843 24.937 27.740 0.066 0.000 1.219 163 C HN 0.675 nan 8.230 nan 0.000 0.772 164 T N -0.457 114.088 114.554 -0.014 0.000 2.829 164 T HA 0.662 5.012 4.350 0.001 0.000 0.280 164 T C -0.501 174.142 174.700 -0.095 0.000 0.999 164 T CA -0.607 61.451 62.100 -0.070 0.000 0.983 164 T CB 2.222 71.074 68.868 -0.028 0.000 0.968 164 T HN 0.905 nan 8.240 nan 0.000 0.446 165 L N 1.591 122.726 121.223 -0.147 0.000 2.313 165 L HA 0.828 5.169 4.340 0.001 0.000 0.268 165 L C -0.992 175.827 176.870 -0.085 0.000 1.010 165 L CA -0.943 53.830 54.840 -0.113 0.000 0.814 165 L CB 1.621 43.598 42.059 -0.137 0.000 1.304 165 L HN 0.766 nan 8.230 nan 0.000 0.441 166 K N 4.086 124.447 120.400 -0.064 0.000 2.571 166 K HA 0.397 4.717 4.320 0.001 0.000 0.252 166 K C -1.367 175.209 176.600 -0.041 0.000 0.956 166 K CA -0.792 55.475 56.287 -0.033 0.000 0.822 166 K CB 1.913 34.402 32.500 -0.018 0.000 1.286 166 K HN 0.370 nan 8.250 nan 0.000 0.439 167 I N 3.294 123.854 120.570 -0.016 0.000 2.836 167 I HA 0.220 4.390 4.170 0.001 0.000 0.285 167 I C 0.434 176.500 176.117 -0.085 0.000 1.174 167 I CA 0.030 61.298 61.300 -0.053 0.000 1.405 167 I CB -0.043 37.971 38.000 0.025 0.000 1.385 167 I HN 0.668 nan 8.210 nan 0.000 0.594 168 L N 2.999 124.084 121.223 -0.231 0.000 2.389 168 L HA 0.517 4.857 4.340 0.001 0.000 0.249 168 L C -0.935 175.549 176.870 -0.643 0.000 1.083 168 L CA -0.484 54.128 54.840 -0.380 0.000 0.876 168 L CB 1.990 43.925 42.059 -0.206 0.000 1.489 168 L HN 0.634 nan 8.230 nan 0.000 0.412 169 D N 0.637 120.626 120.400 -0.684 0.000 10.092 169 D HA -0.217 4.423 4.640 0.001 0.000 0.312 169 D C -0.787 175.012 176.300 -0.835 0.000 2.843 169 D CA 1.476 55.136 54.000 -0.567 0.000 2.551 169 D CB -0.151 40.497 40.800 -0.254 0.000 1.086 169 D HN 0.551 nan 8.370 nan 0.000 0.830 170 F N 0.075 119.950 119.950 -0.125 0.000 2.899 170 F HA 0.219 4.747 4.527 0.001 0.000 0.337 170 F C 2.140 177.815 175.800 -0.210 0.000 1.129 170 F CA -0.053 57.823 58.000 -0.207 0.000 1.128 170 F CB 0.653 39.574 39.000 -0.133 0.000 1.154 170 F HN 0.450 nan 8.300 nan 0.000 0.531 171 G N 0.681 109.441 108.800 -0.066 0.000 2.499 171 G HA2 -0.222 3.738 3.960 0.001 0.000 0.221 171 G HA3 -0.222 3.738 3.960 0.001 0.000 0.221 171 G C 1.318 176.149 174.900 -0.115 0.000 1.109 171 G CA 1.127 46.158 45.100 -0.114 0.000 0.749 171 G HN 0.220 nan 8.290 nan 0.000 0.568 172 L N 0.365 121.515 121.223 -0.122 0.000 2.616 172 L HA 0.498 4.839 4.340 0.001 0.000 0.229 172 L C 1.793 178.608 176.870 -0.092 0.000 1.110 172 L CA -0.354 54.421 54.840 -0.109 0.000 0.884 172 L CB -0.070 41.922 42.059 -0.113 0.000 1.115 172 L HN 0.191 nan 8.230 nan 0.000 0.481 173 A N 1.066 123.830 122.820 -0.093 0.000 2.561 173 A HA 0.427 4.748 4.320 0.001 0.000 0.234 173 A C 0.610 178.182 177.584 -0.019 0.000 1.055 173 A CA 0.407 52.416 52.037 -0.046 0.000 0.756 173 A CB -0.051 18.946 19.000 -0.005 0.000 0.986 173 A HN 0.518 nan 8.150 nan 0.000 0.505 174 R N -0.403 120.106 120.500 0.015 0.000 2.975 174 R HA 0.646 4.987 4.340 0.001 0.000 0.273 174 R C -0.599 175.735 176.300 0.055 0.000 0.971 174 R CA -0.059 56.062 56.100 0.035 0.000 0.836 174 R CB 0.205 30.539 30.300 0.056 0.000 1.460 174 R HN 0.745 nan 8.270 nan 0.000 0.459 175 T N -0.783 113.806 114.554 0.058 0.000 2.926 175 T HA 0.699 5.050 4.350 0.001 0.000 0.289 175 T C -0.712 174.011 174.700 0.038 0.000 1.054 175 T CA 0.147 62.272 62.100 0.042 0.000 1.015 175 T CB 1.072 69.951 68.868 0.017 0.000 1.167 175 T HN 1.607 nan 8.240 nan 0.000 0.526 176 A N 0.202 123.017 122.820 -0.009 0.000 2.327 176 A HA 0.007 4.327 4.320 0.001 0.000 0.378 176 A C 1.265 178.702 177.584 -0.244 0.000 1.905 176 A CA 0.813 52.797 52.037 -0.089 0.000 1.962 176 A CB -1.284 17.668 19.000 -0.079 0.000 1.320 176 A HN 1.538 nan 8.150 nan 0.000 0.456 177 G N 1.572 110.075 108.800 -0.495 0.000 2.777 177 G HA2 0.309 4.270 3.960 0.001 0.000 0.211 177 G HA3 0.309 4.270 3.960 0.001 0.000 0.211 177 G C 1.426 175.880 174.900 -0.743 0.000 1.149 177 G CA 1.408 45.749 45.100 -1.266 0.000 0.785 177 G HN 2.470 nan 8.290 nan 0.000 0.536 178 T N 0.992 115.337 114.554 -0.348 0.000 1.662 178 T HA -0.394 3.956 4.350 0.001 0.000 0.104 178 T C 1.658 176.265 174.700 -0.155 0.000 1.897 178 T CA 2.231 64.217 62.100 -0.191 0.000 0.820 178 T CB -1.807 66.984 68.868 -0.127 0.000 0.791 178 T HN 1.102 nan 8.240 nan 0.000 0.391 179 S N 2.988 118.609 115.700 -0.131 0.000 2.598 179 S HA 0.471 4.942 4.470 0.001 0.000 0.256 179 S C 0.378 174.948 174.600 -0.051 0.000 1.350 179 S CA -0.571 57.571 58.200 -0.098 0.000 0.984 179 S CB -0.313 62.754 63.200 -0.222 0.000 0.930 179 S HN 0.894 nan 8.310 nan 0.000 0.577 180 F N -1.665 118.315 119.950 0.051 0.000 2.368 180 F HA 0.565 5.093 4.527 0.001 0.000 0.315 180 F C 0.607 176.539 175.800 0.220 0.000 1.145 180 F CA -1.732 56.364 58.000 0.160 0.000 1.095 180 F CB 0.135 39.184 39.000 0.081 0.000 1.286 180 F HN 0.369 nan 8.300 nan 0.000 0.530 181 M N 3.194 123.010 119.600 0.360 0.000 2.628 181 M HA 0.003 4.484 4.480 0.001 0.000 0.326 181 M C 0.798 177.124 176.300 0.044 0.000 1.613 181 M CA -0.236 55.132 55.300 0.114 0.000 1.387 181 M CB 0.484 33.079 32.600 -0.009 0.000 1.761 181 M HN 0.667 nan 8.290 nan 0.000 0.459 182 M N 0.808 120.280 119.600 -0.213 0.000 2.103 182 M HA -0.218 4.263 4.480 0.001 0.000 0.255 182 M C 0.943 177.256 176.300 0.022 0.000 1.074 182 M CA 1.825 57.031 55.300 -0.158 0.000 1.090 182 M CB -0.966 31.528 32.600 -0.177 0.000 1.325 182 M HN 0.535 nan 8.290 nan 0.000 0.403 183 E N 1.162 121.359 120.200 -0.005 0.000 2.751 183 E HA 0.140 4.490 4.350 0.001 0.000 0.219 183 E C -1.725 174.867 176.600 -0.013 0.000 1.060 183 E CA -1.513 54.882 56.400 -0.009 0.000 0.893 183 E CB 0.990 30.679 29.700 -0.019 0.000 1.300 183 E HN 0.112 nan 8.360 nan 0.000 0.433 184 P HA -0.171 nan 4.420 nan 0.000 0.221 184 P C 1.106 178.392 177.300 -0.023 0.000 1.150 184 P CA 0.674 63.770 63.100 -0.006 0.000 0.800 184 P CB 0.361 32.072 31.700 0.018 0.000 0.787 185 E N 0.320 120.491 120.200 -0.048 0.000 2.187 185 E HA -0.168 4.182 4.350 0.001 0.000 0.199 185 E C 1.889 178.471 176.600 -0.030 0.000 1.004 185 E CA 0.970 57.338 56.400 -0.054 0.000 0.813 185 E CB -0.399 29.254 29.700 -0.078 0.000 0.736 185 E HN 0.018 nan 8.360 nan 0.000 0.468 186 V N 0.568 120.464 119.914 -0.030 0.000 2.469 186 V HA -0.117 4.003 4.120 0.001 0.000 0.251 186 V C 1.319 177.403 176.094 -0.017 0.000 1.064 186 V CA 1.365 63.647 62.300 -0.030 0.000 1.066 186 V CB 0.161 31.958 31.823 -0.043 0.000 0.667 186 V HN 0.129 nan 8.190 nan 0.000 0.461 187 V N 1.003 120.915 119.914 -0.003 0.000 2.607 187 V HA 0.322 4.442 4.120 0.001 0.000 0.289 187 V C 0.515 176.645 176.094 0.060 0.000 1.053 187 V CA -0.180 62.139 62.300 0.031 0.000 0.996 187 V CB 1.375 33.219 31.823 0.036 0.000 0.995 187 V HN 0.553 nan 8.190 nan 0.000 0.476 188 T N 7.248 121.865 114.554 0.104 0.000 2.793 188 T HA 0.085 4.436 4.350 0.001 0.000 0.289 188 T C 1.161 175.960 174.700 0.164 0.000 0.956 188 T CA 0.627 62.814 62.100 0.144 0.000 1.177 188 T CB 0.213 69.224 68.868 0.238 0.000 0.897 188 T HN 0.837 nan 8.240 nan 0.000 0.533 189 R N 2.572 123.067 120.500 -0.009 0.000 2.206 189 R HA -0.285 4.055 4.340 0.001 0.000 0.240 189 R C 1.480 177.774 176.300 -0.009 0.000 1.117 189 R CA 2.307 58.352 56.100 -0.091 0.000 0.915 189 R CB -0.654 29.452 30.300 -0.324 0.000 0.888 189 R HN 0.760 nan 8.270 nan 0.000 0.432 190 Y N -1.226 119.149 120.300 0.126 0.000 2.181 190 Y HA -0.244 4.306 4.550 0.001 0.000 0.284 190 Y C 1.584 177.415 175.900 -0.115 0.000 1.179 190 Y CA 1.455 59.516 58.100 -0.064 0.000 1.179 190 Y CB -0.578 37.676 38.460 -0.343 0.000 0.973 190 Y HN 0.284 nan 8.280 nan 0.000 0.519 191 Y N -0.173 120.356 120.300 0.381 0.000 2.625 191 Y HA 0.277 4.827 4.550 0.001 0.000 0.285 191 Y C 0.386 176.531 175.900 0.407 0.000 1.168 191 Y CA -0.973 57.359 58.100 0.387 0.000 1.250 191 Y CB -0.297 38.323 38.460 0.266 0.000 1.130 191 Y HN -0.165 nan 8.280 nan 0.000 0.526 192 R N 1.177 121.923 120.500 0.410 0.000 2.308 192 R HA 0.600 4.941 4.340 0.001 0.000 0.305 192 R C 0.163 176.501 176.300 0.064 0.000 1.053 192 R CA -0.419 55.821 56.100 0.234 0.000 0.957 192 R CB 0.967 31.342 30.300 0.125 0.000 1.022 192 R HN 0.217 nan 8.270 nan 0.000 0.461 193 A N 5.023 127.724 122.820 -0.198 0.000 2.371 193 A HA 0.274 4.595 4.320 0.001 0.000 0.257 193 A C -1.581 175.657 177.584 -0.577 0.000 1.089 193 A CA -1.501 49.977 52.037 -0.932 0.000 0.794 193 A CB 0.293 19.024 19.000 -0.448 0.000 1.029 193 A HN 0.481 nan 8.150 nan 0.000 0.488 194 P HA -0.292 nan 4.420 nan 0.000 0.219 194 P C 1.265 178.495 177.300 -0.116 0.000 1.161 194 P CA 2.074 65.036 63.100 -0.230 0.000 0.909 194 P CB 0.021 31.659 31.700 -0.104 0.000 0.793 195 E N -0.621 119.540 120.200 -0.065 0.000 2.331 195 E HA -0.123 4.227 4.350 0.001 0.000 0.199 195 E C 1.577 178.188 176.600 0.019 0.000 1.008 195 E CA 1.310 57.722 56.400 0.019 0.000 0.843 195 E CB -0.977 28.782 29.700 0.099 0.000 0.761 195 E HN 0.178 nan 8.360 nan 0.000 0.507 196 V N 1.171 121.065 119.914 -0.034 0.000 2.685 196 V HA -0.057 4.064 4.120 0.001 0.000 0.244 196 V C 2.405 178.492 176.094 -0.011 0.000 1.054 196 V CA 0.545 62.838 62.300 -0.012 0.000 1.076 196 V CB -0.261 31.537 31.823 -0.042 0.000 0.725 196 V HN 0.154 nan 8.190 nan 0.000 0.467 197 I N 0.238 120.784 120.570 -0.041 0.000 2.179 197 I HA -0.191 3.980 4.170 0.001 0.000 0.242 197 I C 1.766 177.832 176.117 -0.085 0.000 1.088 197 I CA 1.752 63.039 61.300 -0.021 0.000 1.357 197 I CB -0.166 37.833 38.000 -0.002 0.000 1.051 197 I HN 0.236 nan 8.210 nan 0.000 0.409 198 L N 1.031 122.150 121.223 -0.172 0.000 2.653 198 L HA 0.234 4.575 4.340 0.001 0.000 0.232 198 L C 1.055 177.788 176.870 -0.228 0.000 1.169 198 L CA -0.050 54.639 54.840 -0.251 0.000 0.951 198 L CB -0.670 41.174 42.059 -0.359 0.000 1.181 198 L HN 0.441 nan 8.230 nan 0.000 0.460 199 G N 0.975 109.675 108.800 -0.166 0.000 2.371 199 G HA2 -0.293 3.667 3.960 0.001 0.000 0.299 199 G HA3 -0.293 3.667 3.960 0.001 0.000 0.299 199 G C 0.181 174.964 174.900 -0.195 0.000 1.014 199 G CA 0.471 45.412 45.100 -0.264 0.000 1.097 199 G HN 0.323 nan 8.290 nan 0.000 0.512 200 M N -0.573 119.030 119.600 0.005 0.000 2.734 200 M HA 0.617 5.098 4.480 0.001 0.000 0.264 200 M C 1.192 177.609 176.300 0.194 0.000 1.080 200 M CA -0.231 55.094 55.300 0.042 0.000 0.981 200 M CB 0.962 33.557 32.600 -0.008 0.000 1.514 200 M HN 0.267 nan 8.290 nan 0.000 0.569 201 G N 0.157 109.030 108.800 0.121 0.000 2.400 201 G HA2 0.562 4.523 3.960 0.001 0.000 0.301 201 G HA3 0.562 4.523 3.960 0.001 0.000 0.301 201 G C -1.752 173.231 174.900 0.139 0.000 1.154 201 G CA -0.353 44.792 45.100 0.076 0.000 0.852 201 G HN 0.654 nan 8.290 nan 0.000 0.511 202 Y N -0.447 119.881 120.300 0.047 0.000 2.376 202 Y HA 0.710 5.260 4.550 0.001 0.000 0.340 202 Y C 0.222 176.138 175.900 0.026 0.000 0.965 202 Y CA -1.428 56.698 58.100 0.043 0.000 1.078 202 Y CB 1.546 40.036 38.460 0.049 0.000 1.193 202 Y HN 0.406 nan 8.280 nan 0.000 0.452 203 K N 1.802 122.294 120.400 0.154 0.000 2.646 203 K HA 0.230 4.551 4.320 0.001 0.000 0.270 203 K C 0.685 177.333 176.600 0.080 0.000 1.026 203 K CA -0.641 55.685 56.287 0.065 0.000 1.043 203 K CB 0.681 33.213 32.500 0.054 0.000 1.383 203 K HN 0.778 nan 8.250 nan 0.000 0.513 204 E N 1.144 121.316 120.200 -0.048 0.000 2.158 204 E HA -0.162 4.189 4.350 0.001 0.000 0.191 204 E C 1.161 177.735 176.600 -0.045 0.000 0.982 204 E CA 0.738 56.975 56.400 -0.272 0.000 0.823 204 E CB -0.390 28.927 29.700 -0.639 0.000 0.766 204 E HN 0.569 nan 8.360 nan 0.000 0.468 205 N N 2.166 120.910 118.700 0.073 0.000 2.666 205 N HA -0.100 4.641 4.740 0.001 0.000 0.194 205 N C 1.368 177.007 175.510 0.215 0.000 1.220 205 N CA 0.288 53.443 53.050 0.176 0.000 0.928 205 N CB -0.011 38.562 38.487 0.144 0.000 0.997 205 N HN 0.053 nan 8.380 nan 0.000 0.447 206 V N 0.173 120.214 119.914 0.211 0.000 3.129 206 V HA -0.036 4.084 4.120 0.001 0.000 0.259 206 V C 1.013 177.269 176.094 0.270 0.000 1.116 206 V CA 1.061 63.496 62.300 0.226 0.000 1.127 206 V CB -0.321 31.613 31.823 0.185 0.000 0.742 206 V HN 0.136 nan 8.190 nan 0.000 0.474 207 D N 0.143 120.719 120.400 0.293 0.000 2.347 207 D HA 0.015 4.656 4.640 0.001 0.000 0.215 207 D C 1.753 178.196 176.300 0.239 0.000 0.976 207 D CA 0.648 54.815 54.000 0.279 0.000 0.884 207 D CB 0.191 41.182 40.800 0.319 0.000 0.915 207 D HN 0.385 nan 8.370 nan 0.000 0.526 208 I N -0.090 120.635 120.570 0.257 0.000 3.251 208 I HA -0.089 4.081 4.170 0.001 0.000 0.277 208 I C 1.960 178.218 176.117 0.236 0.000 1.268 208 I CA 0.270 61.691 61.300 0.201 0.000 1.449 208 I CB -0.650 37.457 38.000 0.178 0.000 1.083 208 I HN 0.232 nan 8.210 nan 0.000 0.464 209 W N 1.740 123.124 121.300 0.140 0.000 2.737 209 W HA 0.005 4.665 4.660 0.001 0.000 0.262 209 W C 1.728 178.362 176.519 0.192 0.000 1.282 209 W CA 0.516 57.959 57.345 0.163 0.000 1.386 209 W CB 0.039 29.596 29.460 0.162 0.000 1.099 209 W HN 0.001 nan 8.180 nan 0.000 0.621 210 S N 0.723 116.637 115.700 0.357 0.000 2.425 210 S HA -0.096 4.375 4.470 0.001 0.000 0.225 210 S C 1.805 176.494 174.600 0.149 0.000 1.024 210 S CA 1.139 59.519 58.200 0.299 0.000 0.951 210 S CB -0.125 63.234 63.200 0.265 0.000 0.796 210 S HN 0.072 nan 8.310 nan 0.000 0.498 211 V N 1.697 121.667 119.914 0.092 0.000 2.591 211 V HA -0.013 4.107 4.120 0.001 0.000 0.249 211 V C 2.583 178.674 176.094 -0.006 0.000 1.053 211 V CA 1.623 63.941 62.300 0.030 0.000 1.068 211 V CB -1.399 30.436 31.823 0.020 0.000 0.689 211 V HN 0.542 nan 8.190 nan 0.000 0.462 212 G N -0.795 107.984 108.800 -0.036 0.000 2.421 212 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 212 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 212 G C 1.730 176.538 174.900 -0.152 0.000 1.171 212 G CA 1.403 46.426 45.100 -0.127 0.000 0.775 212 G HN 0.523 nan 8.290 nan 0.000 0.543 213 C N 0.163 119.381 119.300 -0.136 0.000 2.425 213 C HA 0.098 4.559 4.460 0.001 0.000 0.277 213 C C 2.828 177.846 174.990 0.045 0.000 1.280 213 C CA 0.320 59.299 59.018 -0.065 0.000 1.744 213 C CB -0.926 26.864 27.740 0.083 0.000 1.989 213 C HN 0.461 nan 8.230 nan 0.000 0.491 214 I N 0.269 120.904 120.570 0.108 0.000 2.141 214 I HA -0.255 3.915 4.170 0.001 0.000 0.236 214 I C 2.667 178.779 176.117 -0.010 0.000 1.071 214 I CA 1.705 63.057 61.300 0.087 0.000 1.345 214 I CB -0.547 37.475 38.000 0.036 0.000 1.066 214 I HN 0.309 nan 8.210 nan 0.000 0.406 215 M N 0.940 120.514 119.600 -0.042 0.000 2.089 215 M HA -0.212 4.268 4.480 0.001 0.000 0.257 215 M C 2.116 178.327 176.300 -0.148 0.000 1.071 215 M CA 2.477 57.731 55.300 -0.078 0.000 1.096 215 M CB -0.623 31.926 32.600 -0.086 0.000 1.330 215 M HN 0.317 nan 8.290 nan 0.000 0.403 216 G N -0.602 108.086 108.800 -0.187 0.000 2.498 216 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 216 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 216 G C 1.348 176.187 174.900 -0.101 0.000 1.119 216 G CA 1.006 45.974 45.100 -0.219 0.000 0.766 216 G HN 0.675 nan 8.290 nan 0.000 0.552 217 E N -0.548 119.587 120.200 -0.108 0.000 2.127 217 E HA 0.096 4.446 4.350 0.001 0.000 0.191 217 E C 2.436 178.940 176.600 -0.161 0.000 0.964 217 E CA -0.094 56.240 56.400 -0.111 0.000 0.832 217 E CB -0.024 29.656 29.700 -0.034 0.000 0.790 217 E HN 0.396 nan 8.360 nan 0.000 0.465 218 M N 0.386 119.904 119.600 -0.136 0.000 2.358 218 M HA -0.127 4.353 4.480 0.001 0.000 0.264 218 M C 1.867 177.963 176.300 -0.340 0.000 1.064 218 M CA 0.838 56.042 55.300 -0.159 0.000 1.093 218 M CB 0.262 32.819 32.600 -0.071 0.000 1.401 218 M HN 0.031 nan 8.290 nan 0.000 0.440 219 V N -2.117 117.593 119.914 -0.340 0.000 3.174 219 V HA -0.104 4.017 4.120 0.001 0.000 0.254 219 V C 1.605 177.369 176.094 -0.549 0.000 1.120 219 V CA 0.933 62.968 62.300 -0.441 0.000 1.114 219 V CB 0.087 31.677 31.823 -0.389 0.000 0.756 219 V HN 0.531 nan 8.190 nan 0.000 0.467 220 C N -0.630 118.416 119.300 -0.423 0.000 3.070 220 C HA 0.308 4.769 4.460 0.001 0.000 0.280 220 C C 1.382 176.250 174.990 -0.203 0.000 1.264 220 C CA -0.236 58.615 59.018 -0.278 0.000 1.690 220 C CB -0.930 26.710 27.740 -0.167 0.000 2.049 220 C HN 0.743 nan 8.230 nan 0.000 0.636 221 H N 0.311 119.329 119.070 -0.087 0.000 3.366 221 H HA -0.156 4.400 4.556 0.001 0.000 0.233 221 H C 0.005 175.283 175.328 -0.084 0.000 1.102 221 H CA 1.432 57.435 56.048 -0.075 0.000 1.184 221 H CB -1.559 28.160 29.762 -0.071 0.000 1.216 221 H HN 0.595 nan 8.280 nan 0.000 0.317 222 K N 0.125 120.493 120.400 -0.054 0.000 2.477 222 K HA 0.553 4.873 4.320 0.001 0.000 0.255 222 K C 0.307 176.813 176.600 -0.157 0.000 0.952 222 K CA -0.932 55.298 56.287 -0.095 0.000 0.826 222 K CB 2.482 34.919 32.500 -0.105 0.000 1.331 222 K HN -0.081 nan 8.250 nan 0.000 0.437 223 I N 3.090 123.541 120.570 -0.198 0.000 2.683 223 I HA -0.167 4.004 4.170 0.001 0.000 0.286 223 I C 1.224 177.152 176.117 -0.315 0.000 1.175 223 I CA 0.086 61.216 61.300 -0.283 0.000 1.429 223 I CB 0.524 38.259 38.000 -0.441 0.000 1.371 223 I HN 0.536 nan 8.210 nan 0.000 0.569 224 L N 8.328 129.315 121.223 -0.394 0.000 2.056 224 L HA -0.049 4.292 4.340 0.001 0.000 0.207 224 L C 0.308 176.733 176.870 -0.742 0.000 1.078 224 L CA 1.922 56.384 54.840 -0.629 0.000 0.749 224 L CB -0.375 41.185 42.059 -0.832 0.000 0.901 224 L HN 0.381 nan 8.230 nan 0.000 0.433 225 F N -0.790 119.088 119.950 -0.121 0.000 2.564 225 F HA 0.373 4.901 4.527 0.001 0.000 0.368 225 F C -1.559 174.272 175.800 0.051 0.000 1.127 225 F CA -2.503 55.477 58.000 -0.032 0.000 1.170 225 F CB 0.324 39.353 39.000 0.048 0.000 1.397 225 F HN -0.095 nan 8.300 nan 0.000 0.493 226 P HA -0.098 nan 4.420 nan 0.000 0.205 226 P C 0.482 177.980 177.300 0.331 0.000 1.164 226 P CA 1.923 65.116 63.100 0.155 0.000 0.938 226 P CB -0.033 31.698 31.700 0.051 0.000 0.777 227 G N -0.464 108.455 108.800 0.199 0.000 3.265 227 G HA2 -0.285 3.675 3.960 0.001 0.000 0.488 227 G HA3 -0.285 3.675 3.960 0.001 0.000 0.488 227 G C 0.153 175.145 174.900 0.153 0.000 0.742 227 G CA 0.025 45.220 45.100 0.159 0.000 0.841 227 G HN 0.319 nan 8.290 nan 0.000 0.457 228 R N 1.357 121.918 120.500 0.101 0.000 2.320 228 R HA 0.297 4.637 4.340 0.001 0.000 0.211 228 R C 0.442 176.778 176.300 0.059 0.000 0.931 228 R CA 0.873 57.025 56.100 0.087 0.000 1.071 228 R CB 0.083 30.424 30.300 0.068 0.000 1.025 228 R HN 0.884 nan 8.270 nan 0.000 0.495 229 D N -3.156 117.271 120.400 0.046 0.000 2.807 229 D HA -0.137 4.504 4.640 0.001 0.000 0.279 229 D C 0.373 176.708 176.300 0.059 0.000 1.247 229 D CA -0.887 53.143 54.000 0.051 0.000 0.749 229 D CB -0.159 40.663 40.800 0.037 0.000 1.264 229 D HN -0.027 nan 8.370 nan 0.000 0.421 230 Y N 0.020 120.315 120.300 -0.008 0.000 2.365 230 Y HA -0.029 4.521 4.550 0.001 0.000 0.287 230 Y C 1.073 176.985 175.900 0.020 0.000 1.162 230 Y CA 1.217 59.314 58.100 -0.005 0.000 1.260 230 Y CB -0.450 37.998 38.460 -0.020 0.000 0.976 230 Y HN 0.410 nan 8.280 nan 0.000 0.548 231 I N -0.035 120.256 120.570 -0.464 0.000 2.810 231 I HA -0.083 4.088 4.170 0.001 0.000 0.262 231 I C 1.712 177.812 176.117 -0.028 0.000 1.131 231 I CA 1.064 62.143 61.300 -0.369 0.000 1.453 231 I CB -0.260 37.397 38.000 -0.572 0.000 1.161 231 I HN 0.104 nan 8.210 nan 0.000 0.444 232 D N 0.659 121.047 120.400 -0.020 0.000 2.384 232 D HA -0.234 4.406 4.640 0.001 0.000 0.222 232 D C 1.968 178.320 176.300 0.088 0.000 0.976 232 D CA 0.819 54.852 54.000 0.055 0.000 0.915 232 D CB 0.179 41.004 40.800 0.041 0.000 0.896 232 D HN 0.112 nan 8.370 nan 0.000 0.523 233 Q N -0.523 119.339 119.800 0.103 0.000 2.084 233 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 233 Q C 1.846 177.941 176.000 0.159 0.000 0.978 233 Q CA 1.423 57.304 55.803 0.129 0.000 0.844 233 Q CB -0.667 28.151 28.738 0.133 0.000 0.898 233 Q HN 0.608 nan 8.270 nan 0.000 0.426 234 W N 0.547 121.836 121.300 -0.020 0.000 2.335 234 W HA -0.240 4.420 4.660 0.001 0.000 0.311 234 W C 1.332 177.811 176.519 -0.067 0.000 1.213 234 W CA 1.363 58.686 57.345 -0.035 0.000 1.274 234 W CB -0.294 29.187 29.460 0.035 0.000 1.148 234 W HN 0.250 nan 8.180 nan 0.000 0.498 235 N N 0.765 119.487 118.700 0.037 0.000 2.184 235 N HA -0.204 4.536 4.740 0.001 0.000 0.190 235 N C 1.439 176.794 175.510 -0.259 0.000 1.011 235 N CA 1.710 54.674 53.050 -0.142 0.000 0.867 235 N CB -0.479 38.003 38.487 -0.008 0.000 0.993 235 N HN 0.207 nan 8.380 nan 0.000 0.433 236 K N 0.287 120.606 120.400 -0.135 0.000 2.137 236 K HA 0.129 4.449 4.320 0.001 0.000 0.202 236 K C 2.144 178.675 176.600 -0.115 0.000 1.052 236 K CA 0.201 56.451 56.287 -0.062 0.000 0.961 236 K CB -0.609 31.961 32.500 0.117 0.000 0.741 236 K HN 0.012 nan 8.250 nan 0.000 0.452 237 V N 3.058 122.765 119.914 -0.344 0.000 2.295 237 V HA -0.219 3.902 4.120 0.001 0.000 0.246 237 V C 2.395 178.188 176.094 -0.501 0.000 1.049 237 V CA 1.867 63.805 62.300 -0.604 0.000 1.024 237 V CB -0.599 30.859 31.823 -0.609 0.000 0.648 237 V HN 0.318 nan 8.190 nan 0.000 0.447 238 I N -1.787 118.350 120.570 -0.721 0.000 2.500 238 I HA -0.089 4.081 4.170 0.001 0.000 0.252 238 I C 2.268 178.061 176.117 -0.541 0.000 1.142 238 I CA 1.713 62.609 61.300 -0.673 0.000 1.451 238 I CB -0.527 36.979 38.000 -0.823 0.000 1.093 238 I HN 0.300 nan 8.210 nan 0.000 0.430 239 E N 0.574 120.377 120.200 -0.663 0.000 2.208 239 E HA -0.181 4.169 4.350 0.001 0.000 0.193 239 E C 2.131 178.669 176.600 -0.102 0.000 0.988 239 E CA 0.790 56.848 56.400 -0.571 0.000 0.828 239 E CB 0.179 29.570 29.700 -0.515 0.000 0.763 239 E HN 0.546 nan 8.360 nan 0.000 0.478 240 Q N -0.264 119.499 119.800 -0.062 0.000 2.089 240 Q HA 0.017 4.357 4.340 0.001 0.000 0.195 240 Q C 2.209 178.230 176.000 0.034 0.000 0.963 240 Q CA 0.793 56.634 55.803 0.065 0.000 0.834 240 Q CB 0.171 29.011 28.738 0.170 0.000 0.906 240 Q HN 0.353 nan 8.270 nan 0.000 0.452 241 L N -0.922 120.292 121.223 -0.014 0.000 2.513 241 L HA 0.276 4.616 4.340 0.001 0.000 0.222 241 L C 0.712 177.570 176.870 -0.020 0.000 1.096 241 L CA 0.375 55.218 54.840 0.005 0.000 0.857 241 L CB 0.099 42.197 42.059 0.065 0.000 1.026 241 L HN 0.207 nan 8.230 nan 0.000 0.469 242 G N 0.316 109.067 108.800 -0.082 0.000 2.675 242 G HA2 -0.177 3.783 3.960 0.001 0.000 0.686 242 G HA3 -0.177 3.783 3.960 0.001 0.000 0.686 242 G C -0.297 174.565 174.900 -0.063 0.000 1.215 242 G CA -0.863 44.211 45.100 -0.044 0.000 0.777 242 G HN -0.093 nan 8.290 nan 0.000 0.638 243 T N 4.465 119.027 114.554 0.013 0.000 2.908 243 T HA 0.429 4.779 4.350 0.001 0.000 0.301 243 T C -0.933 173.795 174.700 0.046 0.000 1.019 243 T CA 0.563 62.685 62.100 0.037 0.000 1.152 243 T CB 0.835 69.758 68.868 0.091 0.000 0.966 243 T HN 0.690 nan 8.240 nan 0.000 0.540 244 P HA 0.198 nan 4.420 nan 0.000 0.274 244 P C 0.247 177.644 177.300 0.163 0.000 1.237 244 P CA -0.664 62.485 63.100 0.081 0.000 0.793 244 P CB 0.316 32.042 31.700 0.042 0.000 0.977 245 C N 0.458 119.843 119.300 0.142 0.000 2.700 245 C HA 0.202 4.663 4.460 0.001 0.000 0.397 245 C C -1.010 174.093 174.990 0.189 0.000 1.301 245 C CA -1.218 57.885 59.018 0.141 0.000 2.219 245 C CB -0.915 26.891 27.740 0.110 0.000 2.699 245 C HN 0.414 nan 8.230 nan 0.000 0.669 246 P HA -0.091 nan 4.420 nan 0.000 0.215 246 P C 1.913 179.277 177.300 0.106 0.000 1.153 246 P CA 2.928 66.090 63.100 0.103 0.000 0.853 246 P CB -0.187 31.552 31.700 0.065 0.000 0.788 247 A N -0.872 122.015 122.820 0.112 0.000 1.915 247 A HA -0.280 4.041 4.320 0.001 0.000 0.220 247 A C 2.139 179.805 177.584 0.136 0.000 1.198 247 A CA 1.985 54.085 52.037 0.106 0.000 0.647 247 A CB -1.908 17.158 19.000 0.111 0.000 0.825 247 A HN 0.164 nan 8.150 nan 0.000 0.456 248 F N 0.363 120.340 119.950 0.045 0.000 2.051 248 F HA -0.203 4.324 4.527 0.001 0.000 0.296 248 F C 2.324 178.143 175.800 0.032 0.000 1.122 248 F CA 2.128 60.157 58.000 0.048 0.000 1.201 248 F CB -0.328 38.720 39.000 0.080 0.000 0.978 248 F HN 0.132 nan 8.300 nan 0.000 0.472 249 M N 0.084 119.686 119.600 0.003 0.000 2.255 249 M HA -0.249 4.232 4.480 0.001 0.000 0.259 249 M C 2.016 178.220 176.300 -0.159 0.000 1.071 249 M CA 1.591 56.825 55.300 -0.108 0.000 1.074 249 M CB -1.485 31.130 32.600 0.025 0.000 1.384 249 M HN 0.125 nan 8.290 nan 0.000 0.415 250 K N 0.755 121.091 120.400 -0.106 0.000 2.296 250 K HA -0.023 4.298 4.320 0.001 0.000 0.200 250 K C 1.603 178.124 176.600 -0.133 0.000 1.048 250 K CA 0.842 57.074 56.287 -0.091 0.000 0.966 250 K CB 0.097 32.573 32.500 -0.041 0.000 0.754 250 K HN 0.284 nan 8.250 nan 0.000 0.466 251 K N 0.095 120.375 120.400 -0.199 0.000 2.525 251 K HA 0.046 4.366 4.320 0.001 0.000 0.192 251 K C -0.083 176.369 176.600 -0.247 0.000 1.029 251 K CA 0.193 56.360 56.287 -0.200 0.000 1.029 251 K CB 0.035 32.413 32.500 -0.204 0.000 0.814 251 K HN 0.109 nan 8.250 nan 0.000 0.503 252 L N 1.457 122.506 121.223 -0.290 0.000 2.379 252 L HA 0.135 4.476 4.340 0.001 0.000 0.269 252 L C 0.563 177.323 176.870 -0.184 0.000 1.084 252 L CA -0.688 53.987 54.840 -0.274 0.000 0.802 252 L CB 0.931 42.799 42.059 -0.317 0.000 1.175 252 L HN 0.078 nan 8.230 nan 0.000 0.448 253 Q N 2.920 122.610 119.800 -0.183 0.000 2.428 253 Q HA -0.005 4.336 4.340 0.001 0.000 0.276 253 Q C -1.385 174.543 176.000 -0.120 0.000 1.059 253 Q CA -1.170 54.545 55.803 -0.146 0.000 0.923 253 Q CB 0.427 29.055 28.738 -0.184 0.000 1.283 253 Q HN 0.386 nan 8.270 nan 0.000 0.447 254 P HA -0.203 nan 4.420 nan 0.000 0.216 254 P C 0.813 178.078 177.300 -0.058 0.000 1.150 254 P CA 1.557 64.618 63.100 -0.065 0.000 0.837 254 P CB 0.224 31.895 31.700 -0.048 0.000 0.786 255 T N -0.173 114.341 114.554 -0.067 0.000 2.851 255 T HA -0.021 4.329 4.350 0.001 0.000 0.262 255 T C 1.996 176.665 174.700 -0.052 0.000 1.043 255 T CA 0.986 63.053 62.100 -0.055 0.000 1.140 255 T CB -0.677 68.152 68.868 -0.065 0.000 0.872 255 T HN -0.123 nan 8.240 nan 0.000 0.446 256 V N 1.718 121.574 119.914 -0.096 0.000 2.453 256 V HA -0.068 4.053 4.120 0.001 0.000 0.247 256 V C 2.662 178.716 176.094 -0.066 0.000 1.048 256 V CA 1.338 63.579 62.300 -0.099 0.000 1.049 256 V CB -0.555 31.156 31.823 -0.186 0.000 0.672 256 V HN 0.332 nan 8.190 nan 0.000 0.457 257 R N 0.628 121.069 120.500 -0.098 0.000 2.081 257 R HA -0.213 4.127 4.340 0.001 0.000 0.235 257 R C 2.097 178.381 176.300 -0.027 0.000 1.131 257 R CA 2.225 58.272 56.100 -0.088 0.000 0.960 257 R CB -0.619 29.620 30.300 -0.102 0.000 0.856 257 R HN 0.652 nan 8.270 nan 0.000 0.436 258 N N -0.624 118.071 118.700 -0.008 0.000 2.036 258 N HA -0.278 4.463 4.740 0.001 0.000 0.195 258 N C 1.867 177.415 175.510 0.063 0.000 1.037 258 N CA 2.005 55.067 53.050 0.020 0.000 0.855 258 N CB -0.343 38.155 38.487 0.019 0.000 1.033 258 N HN 0.284 nan 8.380 nan 0.000 0.423 259 Y N 1.012 121.286 120.300 -0.045 0.000 2.089 259 Y HA -0.171 4.379 4.550 0.001 0.000 0.282 259 Y C 2.172 178.075 175.900 0.005 0.000 1.139 259 Y CA 1.451 59.535 58.100 -0.026 0.000 1.123 259 Y CB -0.849 37.579 38.460 -0.053 0.000 0.980 259 Y HN -0.078 nan 8.280 nan 0.000 0.493 260 V N 1.275 121.148 119.914 -0.069 0.000 2.363 260 V HA -0.373 3.747 4.120 0.001 0.000 0.254 260 V C 1.920 177.998 176.094 -0.027 0.000 1.074 260 V CA 2.520 64.753 62.300 -0.111 0.000 1.069 260 V CB -0.687 31.101 31.823 -0.059 0.000 0.659 260 V HN 0.536 nan 8.190 nan 0.000 0.455 261 E N -0.725 119.462 120.200 -0.021 0.000 2.489 261 E HA -0.017 4.333 4.350 0.001 0.000 0.193 261 E C 1.497 178.081 176.600 -0.026 0.000 1.057 261 E CA -0.019 56.383 56.400 0.004 0.000 0.866 261 E CB -0.055 29.652 29.700 0.012 0.000 0.916 261 E HN 0.601 nan 8.360 nan 0.000 0.500 262 N N 0.602 119.257 118.700 -0.075 0.000 2.388 262 N HA 0.015 4.755 4.740 0.001 0.000 0.176 262 N C 0.606 176.060 175.510 -0.094 0.000 1.062 262 N CA 0.184 53.193 53.050 -0.068 0.000 0.895 262 N CB 0.420 38.881 38.487 -0.044 0.000 1.018 262 N HN 0.013 nan 8.380 nan 0.000 0.456 263 R N 1.503 121.911 120.500 -0.153 0.000 2.971 263 R HA 0.124 4.464 4.340 0.001 0.000 0.278 263 R C -1.931 174.336 176.300 -0.056 0.000 1.022 263 R CA -0.928 55.115 56.100 -0.095 0.000 1.187 263 R CB -1.344 28.940 30.300 -0.026 0.000 1.126 263 R HN 0.073 nan 8.270 nan 0.000 0.510 264 P HA 0.159 nan 4.420 nan 0.000 0.276 264 P C -0.627 176.458 177.300 -0.358 0.000 1.261 264 P CA -0.229 62.720 63.100 -0.252 0.000 0.800 264 P CB 0.600 32.076 31.700 -0.373 0.000 1.066 265 K N 1.417 121.580 120.400 -0.394 0.000 2.201 265 K HA 0.372 4.693 4.320 0.001 0.000 0.278 265 K C -0.810 175.509 176.600 -0.469 0.000 1.027 265 K CA -0.152 55.966 56.287 -0.282 0.000 0.909 265 K CB 0.385 32.793 32.500 -0.154 0.000 1.062 265 K HN 0.452 nan 8.250 nan 0.000 0.465 266 Y N -0.294 119.956 120.300 -0.083 0.000 2.338 266 Y HA 0.287 4.837 4.550 0.001 0.000 0.333 266 Y C 0.868 176.691 175.900 -0.128 0.000 0.968 266 Y CA -0.756 57.276 58.100 -0.115 0.000 1.123 266 Y CB 1.987 40.370 38.460 -0.129 0.000 1.165 266 Y HN 0.707 nan 8.280 nan 0.000 0.452 267 A N 2.693 125.494 122.820 -0.031 0.000 2.119 267 A HA 0.417 4.737 4.320 0.001 0.000 0.216 267 A C 1.485 178.997 177.584 -0.121 0.000 1.152 267 A CA 0.995 52.984 52.037 -0.081 0.000 0.708 267 A CB -0.931 17.999 19.000 -0.117 0.000 0.805 267 A HN 1.332 nan 8.150 nan 0.000 0.460 268 G N -2.057 106.633 108.800 -0.183 0.000 2.698 268 G HA2 -0.140 3.820 3.960 0.001 0.000 0.233 268 G HA3 -0.140 3.820 3.960 0.001 0.000 0.233 268 G C -0.484 174.161 174.900 -0.424 0.000 1.352 268 G CA 0.031 45.010 45.100 -0.202 0.000 0.879 268 G HN 0.665 nan 8.290 nan 0.000 0.567 269 Y N -0.099 120.164 120.300 -0.062 0.000 2.576 269 Y HA 0.647 5.197 4.550 0.001 0.000 0.346 269 Y C 0.933 176.801 175.900 -0.055 0.000 1.018 269 Y CA -0.220 57.840 58.100 -0.068 0.000 1.050 269 Y CB 2.045 40.432 38.460 -0.121 0.000 1.280 269 Y HN 1.025 nan 8.280 nan 0.000 0.474 270 S N 0.008 115.807 115.700 0.165 0.000 2.576 270 S HA 0.182 4.652 4.470 0.001 0.000 0.276 270 S C 0.118 174.823 174.600 0.174 0.000 1.339 270 S CA -0.509 57.806 58.200 0.191 0.000 1.039 270 S CB 0.200 63.499 63.200 0.164 0.000 0.902 270 S HN 0.510 nan 8.310 nan 0.000 0.516 271 F N 0.994 121.019 119.950 0.126 0.000 2.788 271 F HA 0.076 4.603 4.527 0.001 0.000 0.300 271 F C 1.988 177.906 175.800 0.197 0.000 1.229 271 F CA 0.299 58.419 58.000 0.199 0.000 1.446 271 F CB -0.491 38.650 39.000 0.235 0.000 1.118 271 F HN 0.615 nan 8.300 nan 0.000 0.579 272 E N 0.494 120.843 120.200 0.249 0.000 2.035 272 E HA -0.052 4.298 4.350 0.001 0.000 0.191 272 E C 2.105 178.766 176.600 0.102 0.000 0.966 272 E CA 0.778 57.288 56.400 0.184 0.000 0.823 272 E CB -0.372 29.411 29.700 0.137 0.000 0.791 272 E HN 0.329 nan 8.360 nan 0.000 0.459 273 K N 1.055 121.478 120.400 0.039 0.000 2.057 273 K HA -0.030 4.290 4.320 0.001 0.000 0.207 273 K C 2.427 178.900 176.600 -0.211 0.000 1.049 273 K CA 0.859 57.110 56.287 -0.060 0.000 0.931 273 K CB -0.243 32.232 32.500 -0.042 0.000 0.714 273 K HN 0.028 nan 8.250 nan 0.000 0.440 274 L N -0.181 120.873 121.223 -0.283 0.000 2.012 274 L HA -0.140 4.200 4.340 0.001 0.000 0.210 274 L C 0.739 177.067 176.870 -0.902 0.000 1.073 274 L CA 1.273 55.706 54.840 -0.679 0.000 0.748 274 L CB -0.118 41.431 42.059 -0.850 0.000 0.891 274 L HN 0.106 nan 8.230 nan 0.000 0.431 275 F N -0.324 119.608 119.950 -0.031 0.000 2.542 275 F HA 0.321 4.848 4.527 0.001 0.000 0.323 275 F C -2.078 173.816 175.800 0.155 0.000 1.411 275 F CA -2.720 55.293 58.000 0.021 0.000 1.124 275 F CB -0.054 39.072 39.000 0.210 0.000 1.331 275 F HN -0.129 nan 8.300 nan 0.000 0.560 276 P HA -0.058 nan 4.420 nan 0.000 0.265 276 P C 0.531 177.968 177.300 0.228 0.000 1.187 276 P CA 0.323 63.511 63.100 0.147 0.000 0.766 276 P CB 1.406 33.124 31.700 0.031 0.000 0.820 277 D N 1.945 122.508 120.400 0.273 0.000 2.269 277 D HA -0.203 4.437 4.640 0.001 0.000 0.191 277 D C 1.965 178.431 176.300 0.276 0.000 1.007 277 D CA 2.337 56.544 54.000 0.344 0.000 0.855 277 D CB -0.999 39.928 40.800 0.212 0.000 0.979 277 D HN 0.272 nan 8.370 nan 0.000 0.452 278 V N 1.371 121.370 119.914 0.141 0.000 2.243 278 V HA -0.368 3.752 4.120 0.001 0.000 0.258 278 V C 2.758 178.879 176.094 0.046 0.000 1.073 278 V CA 2.377 64.727 62.300 0.085 0.000 1.069 278 V CB -1.515 30.329 31.823 0.037 0.000 0.681 278 V HN 0.237 nan 8.190 nan 0.000 0.457 279 L N -1.437 119.751 121.223 -0.058 0.000 2.151 279 L HA -0.166 4.174 4.340 0.001 0.000 0.215 279 L C 1.330 178.044 176.870 -0.259 0.000 1.084 279 L CA 1.384 56.106 54.840 -0.197 0.000 0.764 279 L CB -0.840 41.001 42.059 -0.363 0.000 0.891 279 L HN 0.289 nan 8.230 nan 0.000 0.435 280 F N -0.238 119.731 119.950 0.032 0.000 2.399 280 F HA 0.322 4.849 4.527 0.001 0.000 0.342 280 F C -1.494 174.258 175.800 -0.079 0.000 1.106 280 F CA -2.831 55.157 58.000 -0.020 0.000 1.196 280 F CB -0.497 38.551 39.000 0.079 0.000 1.163 280 F HN -0.303 nan 8.300 nan 0.000 0.547 281 P HA -0.011 nan 4.420 nan 0.000 0.271 281 P C -0.954 176.360 177.300 0.023 0.000 1.228 281 P CA -0.227 62.762 63.100 -0.184 0.000 0.797 281 P CB 0.347 31.804 31.700 -0.405 0.000 0.914 282 A N 1.251 124.154 122.820 0.138 0.000 2.522 282 A HA 0.059 4.380 4.320 0.001 0.000 0.256 282 A C -0.050 177.772 177.584 0.397 0.000 1.086 282 A CA 0.137 52.311 52.037 0.227 0.000 0.763 282 A CB -0.710 18.372 19.000 0.136 0.000 1.024 282 A HN 0.376 nan 8.150 nan 0.000 0.502 283 D N 2.471 123.075 120.400 0.341 0.000 2.359 283 D HA 0.301 4.941 4.640 0.001 0.000 0.250 283 D C 0.799 177.236 176.300 0.228 0.000 1.264 283 D CA 0.628 54.811 54.000 0.305 0.000 0.911 283 D CB 0.763 41.673 40.800 0.183 0.000 1.056 283 D HN 0.595 nan 8.370 nan 0.000 0.499 284 S N 1.764 117.620 115.700 0.259 0.000 2.758 284 S HA 0.199 4.669 4.470 0.001 0.000 0.292 284 S C 1.513 176.218 174.600 0.175 0.000 1.131 284 S CA -0.637 57.595 58.200 0.054 0.000 0.997 284 S CB 1.829 64.886 63.200 -0.239 0.000 1.111 284 S HN 0.382 nan 8.310 nan 0.000 0.552 285 E N 1.957 122.191 120.200 0.057 0.000 2.149 285 E HA -0.366 3.984 4.350 0.001 0.000 0.215 285 E C 0.767 177.461 176.600 0.156 0.000 1.055 285 E CA 2.251 58.695 56.400 0.074 0.000 0.870 285 E CB -2.400 27.314 29.700 0.023 0.000 0.764 285 E HN 1.030 nan 8.360 nan 0.000 0.463 286 H N 2.798 121.852 119.070 -0.027 0.000 3.299 286 H HA -0.006 4.551 4.556 0.001 0.000 0.225 286 H C 1.044 176.324 175.328 -0.080 0.000 0.834 286 H CA 0.089 56.105 56.048 -0.054 0.000 1.370 286 H CB -0.386 29.345 29.762 -0.052 0.000 1.526 286 H HN 0.272 nan 8.280 nan 0.000 0.504 287 N N 5.285 123.955 118.700 -0.050 0.000 2.348 287 N HA -0.236 4.505 4.740 0.001 0.000 0.185 287 N C 0.845 176.206 175.510 -0.249 0.000 1.019 287 N CA 1.272 54.245 53.050 -0.129 0.000 0.880 287 N CB -0.115 38.318 38.487 -0.090 0.000 0.965 287 N HN 0.681 nan 8.380 nan 0.000 0.437 288 K N 0.358 120.593 120.400 -0.276 0.000 2.013 288 K HA -0.139 4.182 4.320 0.001 0.000 0.225 288 K C 0.319 176.628 176.600 -0.484 0.000 1.056 288 K CA 1.280 57.351 56.287 -0.359 0.000 0.971 288 K CB -0.419 31.901 32.500 -0.299 0.000 0.731 288 K HN 0.228 nan 8.250 nan 0.000 0.450 289 L N 1.163 121.906 121.223 -0.799 0.000 2.343 289 L HA 0.338 4.678 4.340 0.001 0.000 0.278 289 L C -0.769 175.587 176.870 -0.858 0.000 0.996 289 L CA -0.521 53.909 54.840 -0.683 0.000 0.831 289 L CB 1.923 43.645 42.059 -0.562 0.000 1.232 289 L HN 0.015 nan 8.230 nan 0.000 0.413 290 K N 0.952 121.052 120.400 -0.500 0.000 2.395 290 K HA 0.726 5.046 4.320 0.001 0.000 0.247 290 K C 0.644 177.072 176.600 -0.287 0.000 0.973 290 K CA -0.578 55.450 56.287 -0.432 0.000 0.828 290 K CB 2.192 34.562 32.500 -0.217 0.000 1.272 290 K HN 0.475 nan 8.250 nan 0.000 0.439 291 A N 0.994 123.729 122.820 -0.141 0.000 1.883 291 A HA -0.227 4.093 4.320 0.001 0.000 0.217 291 A C 2.047 179.313 177.584 -0.530 0.000 1.186 291 A CA 2.481 54.310 52.037 -0.347 0.000 0.624 291 A CB -1.153 17.799 19.000 -0.080 0.000 0.822 291 A HN 0.834 nan 8.150 nan 0.000 0.444 292 S N -0.236 115.314 115.700 -0.251 0.000 2.368 292 S HA -0.362 4.108 4.470 0.001 0.000 0.226 292 S C 2.006 176.497 174.600 -0.182 0.000 1.044 292 S CA 1.779 59.874 58.200 -0.176 0.000 1.062 292 S CB -0.789 62.357 63.200 -0.090 0.000 0.931 292 S HN 0.689 nan 8.310 nan 0.000 0.440 293 Q N 1.556 121.272 119.800 -0.140 0.000 1.927 293 Q HA -0.105 4.235 4.340 0.001 0.000 0.210 293 Q C 2.772 178.688 176.000 -0.139 0.000 1.001 293 Q CA 1.707 57.502 55.803 -0.014 0.000 0.862 293 Q CB -0.776 28.024 28.738 0.104 0.000 0.934 293 Q HN 0.713 nan 8.270 nan 0.000 0.420 294 A N 1.246 123.748 122.820 -0.531 0.000 1.903 294 A HA -0.315 4.005 4.320 0.001 0.000 0.219 294 A C 2.037 179.240 177.584 -0.636 0.000 1.191 294 A CA 2.099 53.522 52.037 -1.024 0.000 0.638 294 A CB -0.852 17.289 19.000 -1.432 0.000 0.823 294 A HN 0.384 nan 8.150 nan 0.000 0.451 295 R N -0.440 119.655 120.500 -0.676 0.000 2.117 295 R HA -0.245 4.095 4.340 0.001 0.000 0.243 295 R C 1.829 177.994 176.300 -0.226 0.000 1.143 295 R CA 2.237 58.115 56.100 -0.371 0.000 0.968 295 R CB -0.491 29.659 30.300 -0.251 0.000 0.863 295 R HN 0.625 nan 8.270 nan 0.000 0.444 296 D N -0.356 119.911 120.400 -0.221 0.000 2.183 296 D HA -0.147 4.493 4.640 0.001 0.000 0.203 296 D C 1.903 178.006 176.300 -0.328 0.000 0.969 296 D CA 0.638 54.520 54.000 -0.197 0.000 0.842 296 D CB 0.073 40.850 40.800 -0.039 0.000 0.957 296 D HN 0.193 nan 8.370 nan 0.000 0.484 297 L N 0.322 121.274 121.223 -0.453 0.000 2.017 297 L HA -0.101 4.240 4.340 0.001 0.000 0.208 297 L C 1.929 178.595 176.870 -0.339 0.000 1.073 297 L CA 1.547 56.048 54.840 -0.566 0.000 0.745 297 L CB -0.538 41.230 42.059 -0.485 0.000 0.894 297 L HN 0.180 nan 8.230 nan 0.000 0.432 298 L N -0.490 120.555 121.223 -0.298 0.000 2.012 298 L HA -0.227 4.113 4.340 0.001 0.000 0.210 298 L C 2.611 179.373 176.870 -0.181 0.000 1.073 298 L CA 1.700 56.415 54.840 -0.208 0.000 0.748 298 L CB -0.994 40.904 42.059 -0.269 0.000 0.891 298 L HN 0.557 nan 8.230 nan 0.000 0.431 299 S N -0.914 114.498 115.700 -0.480 0.000 2.537 299 S HA -0.134 4.336 4.470 0.001 0.000 0.240 299 S C 1.650 175.941 174.600 -0.515 0.000 0.981 299 S CA 0.795 58.325 58.200 -1.117 0.000 0.948 299 S CB -0.174 62.347 63.200 -1.131 0.000 0.759 299 S HN 0.449 nan 8.310 nan 0.000 0.531 300 K N -0.226 120.003 120.400 -0.285 0.000 2.370 300 K HA 0.354 4.674 4.320 0.001 0.000 0.194 300 K C 1.825 178.397 176.600 -0.046 0.000 1.070 300 K CA 0.368 56.567 56.287 -0.147 0.000 0.998 300 K CB -0.014 32.400 32.500 -0.143 0.000 0.911 300 K HN 0.381 nan 8.250 nan 0.000 0.533 301 M N 0.714 120.284 119.600 -0.050 0.000 2.325 301 M HA 0.054 4.535 4.480 0.001 0.000 0.265 301 M C 0.601 176.956 176.300 0.091 0.000 1.094 301 M CA 0.893 56.209 55.300 0.028 0.000 1.161 301 M CB 0.098 32.684 32.600 -0.023 0.000 1.358 301 M HN -0.060 nan 8.290 nan 0.000 0.446 302 L N 2.290 123.548 121.223 0.057 0.000 2.382 302 L HA 0.155 4.495 4.340 0.001 0.000 0.259 302 L C -1.031 176.036 176.870 0.330 0.000 1.291 302 L CA -0.465 54.415 54.840 0.065 0.000 1.176 302 L CB -0.781 41.408 42.059 0.217 0.000 1.373 302 L HN -0.019 nan 8.230 nan 0.000 0.426 303 V N 2.539 122.740 119.914 0.477 0.000 2.638 303 V HA 0.261 4.382 4.120 0.001 0.000 0.306 303 V C 1.086 177.417 176.094 0.395 0.000 1.052 303 V CA -0.583 61.946 62.300 0.381 0.000 0.885 303 V CB 2.438 34.385 31.823 0.207 0.000 0.999 303 V HN 0.441 nan 8.190 nan 0.000 0.424 304 I N 1.373 122.043 120.570 0.167 0.000 2.076 304 I HA -0.118 4.053 4.170 0.001 0.000 0.237 304 I C 1.230 177.205 176.117 -0.238 0.000 1.059 304 I CA 1.538 62.758 61.300 -0.134 0.000 1.317 304 I CB 0.056 37.846 38.000 -0.350 0.000 1.037 304 I HN 0.790 nan 8.210 nan 0.000 0.398 305 D N 1.315 121.547 120.400 -0.280 0.000 2.348 305 D HA 0.169 4.810 4.640 0.001 0.000 0.259 305 D C 1.077 177.449 176.300 0.120 0.000 1.296 305 D CA 0.382 54.377 54.000 -0.009 0.000 0.931 305 D CB 1.203 42.056 40.800 0.087 0.000 1.067 305 D HN 0.268 nan 8.370 nan 0.000 0.503 306 A N 3.285 126.203 122.820 0.163 0.000 1.997 306 A HA -0.230 4.091 4.320 0.001 0.000 0.221 306 A C 2.010 179.676 177.584 0.137 0.000 1.172 306 A CA 1.970 54.099 52.037 0.153 0.000 0.645 306 A CB -0.648 18.443 19.000 0.151 0.000 0.813 306 A HN 0.631 nan 8.150 nan 0.000 0.454 307 S N -1.587 114.193 115.700 0.133 0.000 2.660 307 S HA 0.139 4.609 4.470 0.001 0.000 0.223 307 S C 0.989 175.645 174.600 0.094 0.000 0.963 307 S CA 0.822 59.086 58.200 0.107 0.000 0.932 307 S CB -0.013 63.247 63.200 0.100 0.000 0.775 307 S HN 0.632 nan 8.310 nan 0.000 0.531 308 K N 0.294 120.753 120.400 0.097 0.000 2.517 308 K HA 0.235 4.555 4.320 0.001 0.000 0.210 308 K C 0.346 176.995 176.600 0.082 0.000 1.166 308 K CA -0.335 55.999 56.287 0.079 0.000 1.030 308 K CB 0.780 33.323 32.500 0.072 0.000 0.974 308 K HN 0.245 nan 8.250 nan 0.000 0.585 309 R N 1.879 122.443 120.500 0.106 0.000 2.539 309 R HA 0.250 4.591 4.340 0.001 0.000 0.275 309 R C 0.398 176.759 176.300 0.101 0.000 1.077 309 R CA -0.217 55.957 56.100 0.124 0.000 1.097 309 R CB 0.530 30.936 30.300 0.177 0.000 1.018 309 R HN 0.046 nan 8.270 nan 0.000 0.483 310 I N 1.369 121.989 120.570 0.083 0.000 3.434 310 I HA -0.098 4.073 4.170 0.001 0.000 0.212 310 I C -0.370 175.804 176.117 0.096 0.000 1.348 310 I CA 0.845 62.186 61.300 0.069 0.000 0.948 310 I CB 0.543 38.566 38.000 0.038 0.000 1.607 310 I HN 0.868 nan 8.210 nan 0.000 0.907 311 S N 0.912 116.668 115.700 0.094 0.000 2.543 311 S HA 0.268 4.739 4.470 0.001 0.000 0.271 311 S C 0.479 175.148 174.600 0.115 0.000 1.148 311 S CA -0.644 57.625 58.200 0.116 0.000 0.914 311 S CB 1.439 64.703 63.200 0.106 0.000 1.096 311 S HN 0.492 nan 8.310 nan 0.000 0.471 312 V N 1.321 121.317 119.914 0.136 0.000 2.310 312 V HA -0.383 3.737 4.120 0.001 0.000 0.263 312 V C 2.184 178.332 176.094 0.091 0.000 1.108 312 V CA 2.640 64.998 62.300 0.098 0.000 1.104 312 V CB -1.150 30.737 31.823 0.107 0.000 0.736 312 V HN 0.976 nan 8.190 nan 0.000 0.456 313 D N -0.443 120.022 120.400 0.109 0.000 2.097 313 D HA -0.153 4.487 4.640 0.001 0.000 0.195 313 D C 2.180 178.555 176.300 0.125 0.000 0.989 313 D CA 1.708 55.779 54.000 0.118 0.000 0.827 313 D CB -0.122 40.740 40.800 0.104 0.000 0.966 313 D HN 0.682 nan 8.370 nan 0.000 0.456 314 E N 0.674 120.938 120.200 0.107 0.000 2.347 314 E HA -0.043 4.307 4.350 0.001 0.000 0.196 314 E C 1.921 178.608 176.600 0.145 0.000 1.008 314 E CA 0.316 56.782 56.400 0.111 0.000 0.852 314 E CB 0.125 29.880 29.700 0.093 0.000 0.783 314 E HN 0.168 nan 8.360 nan 0.000 0.505 315 A N 1.026 123.924 122.820 0.130 0.000 1.898 315 A HA -0.049 4.272 4.320 0.001 0.000 0.214 315 A C 2.040 179.742 177.584 0.196 0.000 1.183 315 A CA 0.657 52.774 52.037 0.134 0.000 0.622 315 A CB -0.320 18.729 19.000 0.081 0.000 0.824 315 A HN 0.141 nan 8.150 nan 0.000 0.444 316 L N -0.449 120.891 121.223 0.194 0.000 2.552 316 L HA -0.041 4.299 4.340 0.001 0.000 0.227 316 L C 1.751 178.866 176.870 0.409 0.000 1.146 316 L CA 0.471 55.485 54.840 0.291 0.000 0.858 316 L CB -0.007 42.210 42.059 0.262 0.000 0.969 316 L HN 0.348 nan 8.230 nan 0.000 0.451 317 Q N -1.745 118.205 119.800 0.250 0.000 2.194 317 Q HA 0.123 4.463 4.340 0.001 0.000 0.214 317 Q C -0.214 175.857 176.000 0.117 0.000 0.838 317 Q CA 0.024 55.906 55.803 0.133 0.000 0.972 317 Q CB 0.478 29.250 28.738 0.055 0.000 1.131 317 Q HN 0.414 nan 8.270 nan 0.000 0.498 318 H N 0.957 120.082 119.070 0.093 0.000 2.548 318 H HA 0.132 4.688 4.556 0.001 0.000 0.331 318 H C -1.637 173.728 175.328 0.060 0.000 1.093 318 H CA -1.479 54.608 56.048 0.065 0.000 1.367 318 H CB 1.513 31.320 29.762 0.076 0.000 1.455 318 H HN -0.183 nan 8.280 nan 0.000 0.519 319 P HA -0.316 nan 4.420 nan 0.000 0.222 319 P C 0.831 178.072 177.300 -0.098 0.000 1.159 319 P CA 1.743 64.658 63.100 -0.309 0.000 0.920 319 P CB -0.146 31.294 31.700 -0.434 0.000 0.793 320 Y N -0.834 119.462 120.300 -0.007 0.000 2.497 320 Y HA -0.102 4.448 4.550 0.001 0.000 0.292 320 Y C 1.733 177.682 175.900 0.082 0.000 1.137 320 Y CA 1.120 59.256 58.100 0.059 0.000 1.285 320 Y CB -0.124 38.436 38.460 0.166 0.000 0.991 320 Y HN -0.086 nan 8.280 nan 0.000 0.556 321 I N -1.408 119.285 120.570 0.205 0.000 4.312 321 I HA -0.024 4.147 4.170 0.001 0.000 0.324 321 I C 1.628 177.862 176.117 0.195 0.000 1.298 321 I CA 0.323 61.767 61.300 0.240 0.000 1.231 321 I CB -0.904 37.329 38.000 0.389 0.000 1.152 321 I HN 0.132 nan 8.210 nan 0.000 0.421 322 N N 2.195 120.954 118.700 0.099 0.000 2.443 322 N HA -0.112 4.628 4.740 0.001 0.000 0.184 322 N C 1.956 177.423 175.510 -0.073 0.000 1.037 322 N CA 1.147 54.266 53.050 0.115 0.000 0.896 322 N CB 0.095 38.593 38.487 0.018 0.000 0.959 322 N HN 0.354 nan 8.380 nan 0.000 0.442 323 V N -2.353 117.326 119.914 -0.392 0.000 2.469 323 V HA -0.152 3.968 4.120 0.001 0.000 0.251 323 V C 1.284 176.977 176.094 -0.667 0.000 1.064 323 V CA 1.394 63.278 62.300 -0.692 0.000 1.066 323 V CB -1.161 29.919 31.823 -1.239 0.000 0.667 323 V HN 0.301 nan 8.190 nan 0.000 0.461 324 W N -1.955 119.166 121.300 -0.298 0.000 3.239 324 W HA 0.450 5.110 4.660 0.001 0.000 0.368 324 W C 0.716 176.875 176.519 -0.600 0.000 1.154 324 W CA -1.188 55.798 57.345 -0.599 0.000 1.860 324 W CB -0.483 28.378 29.460 -0.999 0.000 1.094 324 W HN 0.116 nan 8.180 nan 0.000 0.643 325 Y N 3.813 124.090 120.300 -0.037 0.000 2.729 325 Y HA -0.046 4.505 4.550 0.001 0.000 0.331 325 Y C 0.304 176.336 175.900 0.219 0.000 1.208 325 Y CA 0.968 59.237 58.100 0.281 0.000 1.521 325 Y CB 0.191 38.775 38.460 0.207 0.000 1.233 325 Y HN -0.088 nan 8.280 nan 0.000 0.539 326 D N 8.059 128.464 120.400 0.009 0.000 2.890 326 D HA 0.188 4.828 4.640 0.001 0.000 0.233 326 D C -2.350 173.988 176.300 0.063 0.000 1.306 326 D CA -1.790 52.292 54.000 0.137 0.000 0.929 326 D CB 2.478 43.356 40.800 0.130 0.000 1.512 326 D HN 0.215 nan 8.370 nan 0.000 0.568 327 P HA -0.224 nan 4.420 nan 0.000 0.217 327 P C 1.502 178.875 177.300 0.121 0.000 1.158 327 P CA 1.880 65.095 63.100 0.192 0.000 0.887 327 P CB 0.150 31.966 31.700 0.192 0.000 0.792 328 S N -0.893 114.867 115.700 0.100 0.000 2.440 328 S HA -0.213 4.258 4.470 0.001 0.000 0.238 328 S C 1.636 176.287 174.600 0.085 0.000 1.010 328 S CA 1.531 59.780 58.200 0.081 0.000 0.972 328 S CB -1.006 62.229 63.200 0.058 0.000 0.774 328 S HN 0.424 nan 8.310 nan 0.000 0.501 329 E N 0.755 121.008 120.200 0.087 0.000 2.306 329 E HA 0.445 4.796 4.350 0.001 0.000 0.201 329 E C 1.934 178.612 176.600 0.130 0.000 0.874 329 E CA 0.436 56.914 56.400 0.130 0.000 0.972 329 E CB -0.400 29.356 29.700 0.095 0.000 0.957 329 E HN 0.448 nan 8.360 nan 0.000 0.492 330 A N 1.113 123.902 122.820 -0.051 0.000 2.218 330 A HA 0.032 4.352 4.320 0.001 0.000 0.209 330 A C 1.359 178.952 177.584 0.015 0.000 1.168 330 A CA 0.505 52.430 52.037 -0.187 0.000 0.804 330 A CB -0.099 18.458 19.000 -0.738 0.000 0.834 330 A HN 0.212 nan 8.150 nan 0.000 0.482 331 E N -0.718 119.538 120.200 0.093 0.000 2.676 331 E HA 0.330 4.681 4.350 0.001 0.000 0.225 331 E C 0.362 177.041 176.600 0.132 0.000 0.944 331 E CA -0.001 56.484 56.400 0.140 0.000 1.156 331 E CB 0.698 30.510 29.700 0.187 0.000 1.117 331 E HN 0.474 nan 8.360 nan 0.000 0.523 332 A N 3.706 126.618 122.820 0.154 0.000 2.586 332 A HA 0.097 4.417 4.320 0.001 0.000 0.231 332 A C -1.774 175.924 177.584 0.189 0.000 1.055 332 A CA -0.737 51.408 52.037 0.181 0.000 0.756 332 A CB -0.442 18.706 19.000 0.246 0.000 0.988 332 A HN -0.018 nan 8.150 nan 0.000 0.509 333 P HA 0.075 nan 4.420 nan 0.000 0.271 333 P C -2.638 174.721 177.300 0.099 0.000 1.212 333 P CA -0.475 62.693 63.100 0.114 0.000 0.788 333 P CB -0.486 31.275 31.700 0.101 0.000 0.865 334 P HA 0.313 nan 4.420 nan 0.000 0.282 334 P C -2.343 174.845 177.300 -0.187 0.000 1.259 334 P CA -2.106 60.861 63.100 -0.223 0.000 0.826 334 P CB -0.221 31.400 31.700 -0.131 0.000 1.064 335 P HA 0.151 nan 4.420 nan 0.000 0.272 335 P C -0.587 176.679 177.300 -0.056 0.000 1.254 335 P CA 0.101 63.139 63.100 -0.103 0.000 0.795 335 P CB 0.661 32.286 31.700 -0.126 0.000 1.022 336 K N 1.023 121.411 120.400 -0.020 0.000 2.616 336 K HA 0.396 4.716 4.320 0.001 0.000 0.241 336 K C -0.265 176.326 176.600 -0.015 0.000 0.961 336 K CA -0.494 55.785 56.287 -0.013 0.000 0.942 336 K CB 0.500 33.003 32.500 0.005 0.000 1.153 336 K HN 0.420 nan 8.250 nan 0.000 0.452 337 I N 1.222 121.780 120.570 -0.020 0.000 2.353 337 I HA 0.359 4.530 4.170 0.001 0.000 0.293 337 I C -1.068 175.051 176.117 0.002 0.000 0.992 337 I CA -2.046 59.244 61.300 -0.017 0.000 1.268 337 I CB 1.095 39.082 38.000 -0.021 0.000 1.387 337 I HN 0.417 nan 8.210 nan 0.000 0.478 338 P HA -0.224 nan 4.420 nan 0.000 0.217 338 P C 0.131 177.450 177.300 0.031 0.000 1.148 338 P CA 2.376 65.489 63.100 0.022 0.000 0.834 338 P CB 0.007 31.724 31.700 0.028 0.000 0.783 339 D N -4.889 115.535 120.400 0.040 0.000 4.431 339 D HA -0.091 4.549 4.640 0.001 0.000 0.097 339 D C 0.418 176.766 176.300 0.080 0.000 0.397 339 D CA -0.004 54.026 54.000 0.050 0.000 0.575 339 D CB -2.276 38.552 40.800 0.046 0.000 1.639 339 D HN 0.001 nan 8.370 nan 0.000 0.033 340 K N 0.177 120.633 120.400 0.094 0.000 2.738 340 K HA -0.094 4.226 4.320 0.001 0.000 0.206 340 K C 0.570 177.311 176.600 0.236 0.000 0.981 340 K CA 0.617 57.005 56.287 0.169 0.000 0.981 340 K CB -0.124 32.454 32.500 0.130 0.000 0.807 340 K HN 0.356 nan 8.250 nan 0.000 0.482 341 Q N 0.208 120.106 119.800 0.163 0.000 2.253 341 Q HA 0.039 4.379 4.340 0.001 0.000 0.210 341 Q C 1.210 177.312 176.000 0.170 0.000 0.907 341 Q CA 0.223 56.126 55.803 0.166 0.000 0.948 341 Q CB -0.018 28.781 28.738 0.101 0.000 1.033 341 Q HN 0.460 nan 8.270 nan 0.000 0.471 342 L N -0.812 120.512 121.223 0.167 0.000 2.456 342 L HA -0.237 4.104 4.340 0.001 0.000 0.225 342 L C 1.667 178.658 176.870 0.201 0.000 1.142 342 L CA 0.883 55.812 54.840 0.148 0.000 0.796 342 L CB -0.773 41.321 42.059 0.059 0.000 0.920 342 L HN 0.147 nan 8.230 nan 0.000 0.446 343 D N 0.728 121.268 120.400 0.234 0.000 2.370 343 D HA -0.320 4.321 4.640 0.001 0.000 0.190 343 D C 2.072 178.539 176.300 0.278 0.000 1.019 343 D CA 2.070 56.273 54.000 0.339 0.000 0.869 343 D CB 0.009 40.971 40.800 0.270 0.000 0.944 343 D HN 0.383 nan 8.370 nan 0.000 0.456 344 E N 0.731 121.037 120.200 0.177 0.000 2.017 344 E HA -0.227 4.124 4.350 0.001 0.000 0.220 344 E C 0.348 177.014 176.600 0.109 0.000 1.032 344 E CA 1.076 57.545 56.400 0.115 0.000 0.888 344 E CB -0.348 29.392 29.700 0.065 0.000 0.801 344 E HN 0.305 nan 8.360 nan 0.000 0.503 345 R N 1.366 121.901 120.500 0.059 0.000 2.486 345 R HA -0.119 4.221 4.340 0.001 0.000 0.304 345 R C 0.062 176.369 176.300 0.012 0.000 0.913 345 R CA 0.642 56.694 56.100 -0.081 0.000 1.124 345 R CB -0.090 30.027 30.300 -0.305 0.000 0.891 345 R HN 0.302 nan 8.270 nan 0.000 0.410 346 E N 3.249 123.436 120.200 -0.020 0.000 2.261 346 E HA 0.032 4.383 4.350 0.001 0.000 0.308 346 E C -0.746 175.800 176.600 -0.090 0.000 1.400 346 E CA -0.362 56.083 56.400 0.075 0.000 1.542 346 E CB -0.226 29.526 29.700 0.085 0.000 1.369 346 E HN 0.460 nan 8.360 nan 0.000 0.493 347 H N 0.610 119.338 119.070 -0.570 0.000 3.193 347 H HA -0.091 4.465 4.556 0.001 0.000 0.306 347 H C 0.739 175.739 175.328 -0.546 0.000 0.960 347 H CA 0.405 56.027 56.048 -0.710 0.000 1.375 347 H CB 0.083 29.110 29.762 -1.224 0.000 1.321 347 H HN 0.174 nan 8.280 nan 0.000 0.578 348 T N 2.665 117.124 114.554 -0.158 0.000 2.726 348 T HA 0.107 4.458 4.350 0.001 0.000 0.294 348 T C 2.148 176.908 174.700 0.100 0.000 1.013 348 T CA -0.291 61.807 62.100 -0.002 0.000 0.996 348 T CB 0.298 69.165 68.868 -0.002 0.000 1.016 348 T HN 0.589 nan 8.240 nan 0.000 0.529 349 I N 0.435 121.123 120.570 0.196 0.000 2.496 349 I HA -0.267 3.903 4.170 0.001 0.000 0.220 349 I C 2.058 178.311 176.117 0.228 0.000 0.937 349 I CA 1.892 63.345 61.300 0.254 0.000 1.248 349 I CB -1.580 36.507 38.000 0.144 0.000 0.955 349 I HN 0.547 nan 8.210 nan 0.000 0.374 350 E N 1.094 121.358 120.200 0.107 0.000 2.086 350 E HA -0.237 4.113 4.350 0.001 0.000 0.200 350 E C 2.082 178.744 176.600 0.104 0.000 1.012 350 E CA 1.957 58.402 56.400 0.075 0.000 0.812 350 E CB -0.436 29.275 29.700 0.018 0.000 0.743 350 E HN 0.675 nan 8.360 nan 0.000 0.453 351 E N -0.285 119.947 120.200 0.053 0.000 2.013 351 E HA -0.220 4.130 4.350 0.001 0.000 0.202 351 E C 2.133 178.797 176.600 0.106 0.000 1.018 351 E CA 1.455 57.863 56.400 0.013 0.000 0.834 351 E CB -0.515 29.127 29.700 -0.097 0.000 0.770 351 E HN 0.344 nan 8.360 nan 0.000 0.459 352 W N 1.160 122.492 121.300 0.052 0.000 2.278 352 W HA -0.355 4.305 4.660 0.001 0.000 0.336 352 W C 2.664 179.291 176.519 0.180 0.000 1.322 352 W CA 1.470 58.825 57.345 0.017 0.000 1.217 352 W CB -0.430 29.060 29.460 0.050 0.000 1.140 352 W HN 0.119 nan 8.180 nan 0.000 0.465 353 K N 0.297 121.034 120.400 0.562 0.000 2.108 353 K HA -0.395 3.926 4.320 0.001 0.000 0.219 353 K C 1.896 178.854 176.600 0.597 0.000 1.054 353 K CA 2.554 59.177 56.287 0.559 0.000 0.945 353 K CB -0.559 32.105 32.500 0.273 0.000 0.728 353 K HN 0.295 nan 8.250 nan 0.000 0.462 354 E N 0.069 120.486 120.200 0.361 0.000 2.016 354 E HA -0.159 4.192 4.350 0.001 0.000 0.190 354 E C 2.193 178.999 176.600 0.344 0.000 0.985 354 E CA 1.189 57.758 56.400 0.281 0.000 0.802 354 E CB -0.111 29.663 29.700 0.123 0.000 0.762 354 E HN 0.348 nan 8.360 nan 0.000 0.448 355 L N 1.062 122.462 121.223 0.294 0.000 2.103 355 L HA -0.293 4.047 4.340 0.001 0.000 0.215 355 L C 2.439 179.601 176.870 0.486 0.000 1.080 355 L CA 0.892 55.916 54.840 0.306 0.000 0.764 355 L CB -0.539 41.612 42.059 0.154 0.000 0.890 355 L HN 0.333 nan 8.230 nan 0.000 0.435 356 I N -1.213 119.697 120.570 0.567 0.000 2.094 356 I HA -0.311 3.859 4.170 0.001 0.000 0.234 356 I C 2.434 178.866 176.117 0.525 0.000 1.063 356 I CA 1.577 63.241 61.300 0.607 0.000 1.328 356 I CB -1.316 37.104 38.000 0.701 0.000 1.058 356 I HN 0.192 nan 8.210 nan 0.000 0.400 357 Y N 2.239 122.812 120.300 0.456 0.000 2.062 357 Y HA -0.360 4.191 4.550 0.001 0.000 0.276 357 Y C 2.731 178.562 175.900 -0.115 0.000 1.189 357 Y CA 2.323 60.230 58.100 -0.322 0.000 1.130 357 Y CB -0.198 37.997 38.460 -0.441 0.000 0.959 357 Y HN 0.117 nan 8.280 nan 0.000 0.499 358 K N -0.540 120.031 120.400 0.284 0.000 2.044 358 K HA -0.267 4.054 4.320 0.001 0.000 0.210 358 K C 1.992 178.651 176.600 0.100 0.000 1.049 358 K CA 1.813 58.213 56.287 0.187 0.000 0.927 358 K CB -0.321 32.300 32.500 0.201 0.000 0.713 358 K HN 0.238 nan 8.250 nan 0.000 0.443 359 E N 0.866 121.160 120.200 0.156 0.000 2.268 359 E HA -0.098 4.253 4.350 0.001 0.000 0.195 359 E C 1.610 178.232 176.600 0.035 0.000 0.995 359 E CA 0.558 57.019 56.400 0.102 0.000 0.836 359 E CB 0.128 29.905 29.700 0.128 0.000 0.763 359 E HN 0.054 nan 8.360 nan 0.000 0.491 360 V N 0.017 119.932 119.914 0.002 0.000 2.284 360 V HA -0.199 3.921 4.120 0.001 0.000 0.236 360 V C 2.318 178.342 176.094 -0.117 0.000 1.044 360 V CA 1.441 63.710 62.300 -0.052 0.000 1.019 360 V CB -0.640 31.119 31.823 -0.108 0.000 0.657 360 V HN 0.246 nan 8.190 nan 0.000 0.465 361 M N 1.291 120.716 119.600 -0.291 0.000 2.706 361 M HA -0.281 4.199 4.480 0.001 0.000 0.266 361 M C 2.313 178.562 176.300 -0.085 0.000 1.060 361 M CA 2.667 57.821 55.300 -0.243 0.000 1.070 361 M CB -1.777 30.618 32.600 -0.342 0.000 1.241 361 M HN 0.761 nan 8.290 nan 0.000 0.488 362 D N 1.205 121.576 120.400 -0.048 0.000 2.244 362 D HA -0.183 4.457 4.640 0.001 0.000 0.197 362 D C 0.745 177.047 176.300 0.003 0.000 1.006 362 D CA 1.662 55.660 54.000 -0.004 0.000 0.888 362 D CB -0.400 40.411 40.800 0.019 0.000 0.912 362 D HN 0.509 nan 8.370 nan 0.000 0.452 363 L N 0.000 121.223 121.223 -0.000 0.000 2.949 363 L HA 0.000 4.340 4.340 0.001 0.000 0.249 363 L CA 0.000 54.848 54.840 0.014 0.000 0.813 363 L CB 0.000 42.066 42.059 0.012 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502