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 3gff_1_B DATA FIRST_RESID 10 DATA SEQUENCE EYQSKRLESR LLKETREYVI ALPEGYAQSL EAYPVVYLLD GEDQFDHXAS DATA SEQUENCE LLQFLSQGTX PQIPKVIIVG IHNTNRXRDY TPTHTLVLPS GNKGNPQYQH DATA SEQUENCE TGGAGRFLDF IEKELAPSIE SQLRTNGINV LVGHSFGGLV AXEALRTDRP DATA SEQUENCE LFSAYLALDT SLWFDSPHYL TLLEERVVKG DFKQKQLFXA IANNPLSPGF DATA SEQUENCE GVSSYHKDLN LAFADKLTKL APKGLGFXAK YYPEETHQSV SHIGLYDGIR DATA SEQUENCE HLFKDFAIDI YXXXFSKQQV IDQYGVLSER FGHKVTPSQQ YLEQLIQYSD DATA SEQUENCE RQQLTERKQX LEGLRQHFA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.682 176.600 0.136 0.000 1.382 10 E CA 0.000 56.445 56.400 0.075 0.000 0.976 10 E CB 0.000 29.707 29.700 0.012 0.000 0.812 11 Y N -1.174 119.162 120.300 0.060 0.000 2.659 11 Y HA 0.842 5.393 4.550 0.001 0.000 0.333 11 Y C 0.097 175.977 175.900 -0.034 0.000 1.064 11 Y CA -1.478 56.646 58.100 0.039 0.000 1.141 11 Y CB 1.496 40.019 38.460 0.104 0.000 1.316 11 Y HN 0.408 nan 8.280 nan 0.000 0.509 12 Q N 0.713 120.550 119.800 0.061 0.000 2.274 12 Q HA 0.509 4.850 4.340 0.001 0.000 0.260 12 Q C -1.136 174.866 176.000 0.004 0.000 0.974 12 Q CA -0.959 54.816 55.803 -0.047 0.000 0.876 12 Q CB 2.081 30.778 28.738 -0.068 0.000 1.297 12 Q HN 0.699 nan 8.270 nan 0.000 0.446 13 S N 2.085 117.743 115.700 -0.069 0.000 2.438 13 S HA 0.427 4.898 4.470 0.001 0.000 0.316 13 S C -1.088 173.354 174.600 -0.262 0.000 1.084 13 S CA -0.576 57.552 58.200 -0.120 0.000 1.107 13 S CB 0.150 63.329 63.200 -0.035 0.000 0.981 13 S HN 0.372 nan 8.310 nan 0.000 0.466 14 K N 3.206 123.306 120.400 -0.501 0.000 2.400 14 K HA 0.615 4.936 4.320 0.001 0.000 0.246 14 K C -0.799 175.461 176.600 -0.567 0.000 0.995 14 K CA -1.078 54.840 56.287 -0.615 0.000 0.840 14 K CB 2.053 33.993 32.500 -0.933 0.000 1.293 14 K HN 0.458 nan 8.250 nan 0.000 0.445 15 R N 0.740 121.083 120.500 -0.262 0.000 2.744 15 R HA 0.563 4.904 4.340 0.001 0.000 0.279 15 R C -1.443 174.947 176.300 0.150 0.000 0.977 15 R CA -0.811 55.277 56.100 -0.019 0.000 0.906 15 R CB 1.923 32.212 30.300 -0.018 0.000 1.197 15 R HN 0.495 nan 8.270 nan 0.000 0.463 16 L N 1.295 122.665 121.223 0.245 0.000 2.470 16 L HA 0.453 4.794 4.340 0.001 0.000 0.268 16 L C -1.214 175.760 176.870 0.172 0.000 0.964 16 L CA -0.710 54.282 54.840 0.254 0.000 0.839 16 L CB 2.160 44.449 42.059 0.383 0.000 1.276 16 L HN 0.561 nan 8.230 nan 0.000 0.403 17 E N 2.473 122.745 120.200 0.121 0.000 2.129 17 E HA 0.171 4.522 4.350 0.001 0.000 0.283 17 E C -0.637 176.020 176.600 0.096 0.000 1.080 17 E CA 0.224 56.673 56.400 0.081 0.000 0.867 17 E CB 1.084 30.818 29.700 0.056 0.000 1.056 17 E HN 0.444 nan 8.360 nan 0.000 0.404 18 S N 4.483 120.228 115.700 0.075 0.000 2.416 18 S HA 0.167 4.637 4.470 0.001 0.000 0.287 18 S C 0.981 175.615 174.600 0.058 0.000 1.139 18 S CA -0.408 57.848 58.200 0.093 0.000 1.058 18 S CB 0.293 63.496 63.200 0.006 0.000 0.967 18 S HN 0.574 nan 8.310 nan 0.000 0.495 19 R N 3.712 124.254 120.500 0.070 0.000 2.115 19 R HA 0.015 4.356 4.340 0.001 0.000 0.226 19 R C 1.744 178.073 176.300 0.048 0.000 1.100 19 R CA 1.053 57.182 56.100 0.049 0.000 0.980 19 R CB -0.332 29.995 30.300 0.045 0.000 0.875 19 R HN 0.625 nan 8.270 nan 0.000 0.445 20 L N 0.526 121.791 121.223 0.070 0.000 2.005 20 L HA -0.143 4.197 4.340 0.001 0.000 0.207 20 L C 2.190 179.091 176.870 0.052 0.000 1.072 20 L CA 1.279 56.160 54.840 0.070 0.000 0.744 20 L CB -0.304 41.818 42.059 0.106 0.000 0.895 20 L HN 0.158 nan 8.230 nan 0.000 0.433 21 L N -0.906 120.337 121.223 0.035 0.000 2.558 21 L HA 0.033 4.374 4.340 0.001 0.000 0.225 21 L C 0.407 177.264 176.870 -0.022 0.000 1.128 21 L CA -0.036 54.799 54.840 -0.007 0.000 0.868 21 L CB 0.010 42.024 42.059 -0.076 0.000 1.006 21 L HN 0.204 nan 8.230 nan 0.000 0.454 22 K N 1.745 122.140 120.400 -0.008 0.000 3.162 22 K HA -0.179 4.141 4.320 0.001 0.000 0.268 22 K C -0.226 176.360 176.600 -0.023 0.000 1.062 22 K CA 0.965 57.247 56.287 -0.008 0.000 0.769 22 K CB -1.654 30.843 32.500 -0.005 0.000 1.274 22 K HN 0.802 nan 8.250 nan 0.000 0.478 23 E N -2.469 117.712 120.200 -0.032 0.000 2.422 23 E HA 0.303 4.654 4.350 0.001 0.000 0.280 23 E C -1.129 175.450 176.600 -0.034 0.000 1.091 23 E CA -1.025 55.351 56.400 -0.039 0.000 0.849 23 E CB 0.676 30.339 29.700 -0.063 0.000 1.353 23 E HN -0.079 nan 8.360 nan 0.000 0.449 24 T N 1.563 116.105 114.554 -0.020 0.000 2.884 24 T HA 0.334 4.684 4.350 0.001 0.000 0.298 24 T C -0.365 174.331 174.700 -0.007 0.000 0.998 24 T CA -0.517 61.584 62.100 0.002 0.000 1.124 24 T CB 0.327 69.201 68.868 0.009 0.000 0.931 24 T HN 0.181 nan 8.240 nan 0.000 0.531 25 R N 2.822 123.344 120.500 0.036 0.000 2.437 25 R HA 0.384 4.724 4.340 0.001 0.000 0.310 25 R C -0.121 176.295 176.300 0.195 0.000 0.955 25 R CA -0.531 55.611 56.100 0.071 0.000 0.851 25 R CB 1.561 31.856 30.300 -0.008 0.000 1.161 25 R HN 0.674 nan 8.270 nan 0.000 0.446 26 E N 2.730 123.026 120.200 0.159 0.000 2.214 26 E HA 0.380 4.731 4.350 0.001 0.000 0.274 26 E C -0.949 175.727 176.600 0.126 0.000 0.977 26 E CA -0.599 55.839 56.400 0.063 0.000 0.827 26 E CB 1.813 31.465 29.700 -0.079 0.000 1.130 26 E HN 0.453 nan 8.360 nan 0.000 0.394 27 Y N -1.645 118.543 120.300 -0.185 0.000 2.670 27 Y HA 0.588 5.139 4.550 0.001 0.000 0.334 27 Y C -1.214 174.500 175.900 -0.310 0.000 1.185 27 Y CA -1.300 56.672 58.100 -0.214 0.000 1.053 27 Y CB 0.546 39.019 38.460 0.021 0.000 1.298 27 Y HN 0.139 nan 8.280 nan 0.000 0.459 28 V N 0.247 120.008 119.914 -0.255 0.000 2.656 28 V HA 0.763 4.884 4.120 0.001 0.000 0.307 28 V C -0.900 175.090 176.094 -0.173 0.000 1.051 28 V CA -1.069 60.996 62.300 -0.391 0.000 0.893 28 V CB 1.541 32.808 31.823 -0.927 0.000 0.999 28 V HN 0.818 nan 8.190 nan 0.000 0.426 29 I N 3.743 124.296 120.570 -0.029 0.000 2.406 29 I HA 0.777 4.948 4.170 0.001 0.000 0.290 29 I C 0.320 176.526 176.117 0.149 0.000 0.999 29 I CA -0.760 60.583 61.300 0.072 0.000 1.124 29 I CB 1.977 40.003 38.000 0.043 0.000 1.289 29 I HN 0.907 nan 8.210 nan 0.000 0.441 30 A N 7.919 130.864 122.820 0.207 0.000 2.258 30 A HA 0.729 5.049 4.320 0.001 0.000 0.316 30 A C -0.573 176.992 177.584 -0.031 0.000 1.279 30 A CA -0.474 51.665 52.037 0.170 0.000 0.876 30 A CB 0.484 19.629 19.000 0.242 0.000 1.170 30 A HN 0.683 nan 8.150 nan 0.000 0.520 31 L N 4.286 125.437 121.223 -0.119 0.000 2.350 31 L HA 0.398 4.738 4.340 0.001 0.000 0.275 31 L C -1.751 174.996 176.870 -0.205 0.000 1.099 31 L CA -1.863 52.807 54.840 -0.283 0.000 0.808 31 L CB 1.243 43.034 42.059 -0.446 0.000 1.149 31 L HN 0.522 nan 8.230 nan 0.000 0.442 32 P HA 0.062 nan 4.420 nan 0.000 0.271 32 P C -0.932 176.292 177.300 -0.127 0.000 1.218 32 P CA -0.549 62.406 63.100 -0.242 0.000 0.780 32 P CB 0.474 31.892 31.700 -0.469 0.000 0.901 33 E N 0.661 120.814 120.200 -0.077 0.000 2.413 33 E HA 0.236 4.587 4.350 0.001 0.000 0.263 33 E C 0.819 177.422 176.600 0.005 0.000 1.015 33 E CA -0.139 56.247 56.400 -0.022 0.000 0.916 33 E CB -0.522 29.167 29.700 -0.018 0.000 0.947 33 E HN 0.770 nan 8.360 nan 0.000 0.440 34 G N 2.105 110.930 108.800 0.041 0.000 2.176 34 G HA2 -0.427 3.533 3.960 0.001 0.000 0.253 34 G HA3 -0.427 3.533 3.960 0.001 0.000 0.253 34 G C 0.366 175.324 174.900 0.098 0.000 0.979 34 G CA 0.432 45.570 45.100 0.063 0.000 0.641 34 G HN 0.744 nan 8.290 nan 0.000 0.530 35 Y N 1.348 121.635 120.300 -0.021 0.000 2.069 35 Y HA -0.068 4.482 4.550 0.001 0.000 0.278 35 Y C 2.866 178.807 175.900 0.068 0.000 1.175 35 Y CA 3.261 61.365 58.100 0.007 0.000 1.134 35 Y CB -0.533 37.868 38.460 -0.098 0.000 0.965 35 Y HN 0.543 nan 8.280 nan 0.000 0.498 36 A N -0.403 122.503 122.820 0.142 0.000 2.216 36 A HA -0.140 4.181 4.320 0.001 0.000 0.214 36 A C 1.816 179.393 177.584 -0.012 0.000 1.160 36 A CA 1.340 53.414 52.037 0.062 0.000 0.725 36 A CB -0.542 18.526 19.000 0.114 0.000 0.784 36 A HN 0.727 nan 8.150 nan 0.000 0.472 37 Q N -0.168 119.625 119.800 -0.013 0.000 2.360 37 Q HA 0.140 4.480 4.340 0.001 0.000 0.202 37 Q C 0.239 176.220 176.000 -0.032 0.000 0.915 37 Q CA 0.474 56.270 55.803 -0.011 0.000 0.943 37 Q CB 0.138 28.882 28.738 0.010 0.000 1.064 37 Q HN 0.751 nan 8.270 nan 0.000 0.511 38 S N -1.989 113.669 115.700 -0.069 0.000 2.703 38 S HA 0.334 4.805 4.470 0.001 0.000 0.273 38 S C -0.446 174.076 174.600 -0.129 0.000 1.178 38 S CA -0.830 57.323 58.200 -0.079 0.000 0.838 38 S CB 0.206 63.370 63.200 -0.061 0.000 1.178 38 S HN 0.114 nan 8.310 nan 0.000 0.494 39 L N 0.831 121.984 121.223 -0.117 0.000 2.769 39 L HA 0.433 4.774 4.340 0.001 0.000 0.240 39 L C 0.824 177.595 176.870 -0.165 0.000 1.163 39 L CA -0.086 54.677 54.840 -0.128 0.000 0.962 39 L CB -0.068 41.942 42.059 -0.083 0.000 1.258 39 L HN 0.783 nan 8.230 nan 0.000 0.513 40 E N 1.747 121.818 120.200 -0.216 0.000 2.529 40 E HA 0.187 4.538 4.350 0.001 0.000 0.259 40 E C -0.029 176.267 176.600 -0.507 0.000 0.966 40 E CA -0.130 56.049 56.400 -0.368 0.000 0.937 40 E CB 0.802 30.229 29.700 -0.454 0.000 0.923 40 E HN 0.279 nan 8.360 nan 0.000 0.468 41 A N 4.539 127.102 122.820 -0.430 0.000 2.303 41 A HA 0.524 4.844 4.320 0.001 0.000 0.317 41 A C -1.505 175.804 177.584 -0.459 0.000 1.149 41 A CA -0.414 51.459 52.037 -0.273 0.000 0.822 41 A CB 0.509 19.454 19.000 -0.090 0.000 1.131 41 A HN 0.633 nan 8.150 nan 0.000 0.493 42 Y N 0.723 121.048 120.300 0.041 0.000 2.562 42 Y HA 0.550 5.101 4.550 0.001 0.000 0.343 42 Y C -2.177 173.724 175.900 0.002 0.000 1.025 42 Y CA -2.432 55.678 58.100 0.018 0.000 1.082 42 Y CB 1.670 40.157 38.460 0.046 0.000 1.264 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 P HA 0.212 nan 4.420 nan 0.000 0.274 43 P C -1.129 176.209 177.300 0.063 0.000 1.246 43 P CA -0.302 62.852 63.100 0.089 0.000 0.795 43 P CB 1.025 32.781 31.700 0.094 0.000 1.006 44 V N 1.379 121.314 119.914 0.034 0.000 2.487 44 V HA 0.244 4.364 4.120 0.001 0.000 0.298 44 V C -0.099 175.963 176.094 -0.053 0.000 1.028 44 V CA -0.704 61.544 62.300 -0.088 0.000 0.860 44 V CB 2.041 33.734 31.823 -0.217 0.000 0.991 44 V HN 0.193 nan 8.190 nan 0.000 0.427 45 V N 5.552 125.412 119.914 -0.089 0.000 2.311 45 V HA 0.369 4.489 4.120 0.001 0.000 0.275 45 V C -0.701 175.365 176.094 -0.047 0.000 1.022 45 V CA -0.674 61.633 62.300 0.012 0.000 0.830 45 V CB 0.517 32.360 31.823 0.034 0.000 1.012 45 V HN 0.723 nan 8.190 nan 0.000 0.452 46 Y N 5.165 125.547 120.300 0.137 0.000 2.393 46 Y HA 0.457 5.008 4.550 0.001 0.000 0.338 46 Y C 0.350 176.321 175.900 0.118 0.000 1.029 46 Y CA -0.298 57.890 58.100 0.146 0.000 1.239 46 Y CB 0.806 39.389 38.460 0.206 0.000 1.170 46 Y HN 0.440 nan 8.280 nan 0.000 0.515 47 L N 5.658 127.052 121.223 0.286 0.000 2.287 47 L HA 0.426 4.766 4.340 0.001 0.000 0.287 47 L C -0.313 176.726 176.870 0.282 0.000 1.022 47 L CA -0.500 54.483 54.840 0.238 0.000 0.814 47 L CB 0.923 43.122 42.059 0.233 0.000 1.217 47 L HN 0.524 nan 8.230 nan 0.000 0.420 48 L N 2.456 123.823 121.223 0.240 0.000 2.468 48 L HA 0.258 4.598 4.340 0.001 0.000 0.254 48 L C 0.367 177.425 176.870 0.315 0.000 1.171 48 L CA -0.502 54.515 54.840 0.294 0.000 0.809 48 L CB 0.364 42.500 42.059 0.127 0.000 1.155 48 L HN 0.673 nan 8.230 nan 0.000 0.473 49 D N 1.144 121.782 120.400 0.398 0.000 2.708 49 D HA -0.169 4.472 4.640 0.001 0.000 0.236 49 D C 1.211 177.604 176.300 0.155 0.000 1.146 49 D CA 0.872 55.023 54.000 0.251 0.000 0.662 49 D CB -0.942 40.017 40.800 0.266 0.000 1.059 49 D HN 0.961 nan 8.370 nan 0.000 0.428 50 G N 1.571 110.469 108.800 0.164 0.000 2.513 50 G HA2 -0.368 3.592 3.960 0.001 0.000 0.219 50 G HA3 -0.368 3.592 3.960 0.001 0.000 0.219 50 G C 1.471 176.315 174.900 -0.095 0.000 1.160 50 G CA 1.416 46.598 45.100 0.137 0.000 0.767 50 G HN 0.547 nan 8.290 nan 0.000 0.571 51 E N 1.147 121.091 120.200 -0.426 0.000 2.097 51 E HA -0.192 4.159 4.350 0.001 0.000 0.196 51 E C 1.536 178.067 176.600 -0.114 0.000 1.000 51 E CA 1.757 57.898 56.400 -0.432 0.000 0.804 51 E CB -0.579 28.878 29.700 -0.404 0.000 0.740 51 E HN 0.422 nan 8.360 nan 0.000 0.454 52 D N 0.348 120.732 120.400 -0.025 0.000 2.201 52 D HA -0.023 4.617 4.640 0.001 0.000 0.209 52 D C 2.005 178.382 176.300 0.128 0.000 0.961 52 D CA 0.775 54.806 54.000 0.052 0.000 0.861 52 D CB 0.025 40.870 40.800 0.075 0.000 0.997 52 D HN 0.209 nan 8.370 nan 0.000 0.486 53 Q N -0.520 119.366 119.800 0.143 0.000 2.352 53 Q HA 0.079 4.419 4.340 0.001 0.000 0.212 53 Q C 1.688 177.698 176.000 0.016 0.000 0.888 53 Q CA -0.195 55.690 55.803 0.137 0.000 0.934 53 Q CB 0.208 29.012 28.738 0.110 0.000 1.093 53 Q HN 0.246 nan 8.270 nan 0.000 0.523 54 F N 2.744 122.666 119.950 -0.046 0.000 2.146 54 F HA -0.176 4.352 4.527 0.001 0.000 0.298 54 F C 1.168 176.912 175.800 -0.094 0.000 1.096 54 F CA 1.562 59.517 58.000 -0.076 0.000 1.275 54 F CB 0.237 39.206 39.000 -0.053 0.000 1.008 54 F HN -0.016 nan 8.300 nan 0.000 0.480 55 D N -0.821 119.606 120.400 0.045 0.000 2.092 55 D HA -0.155 4.486 4.640 0.001 0.000 0.193 55 D C 0.903 177.163 176.300 -0.068 0.000 0.994 55 D CA 1.884 55.874 54.000 -0.016 0.000 0.828 55 D CB -0.903 39.958 40.800 0.102 0.000 0.963 55 D HN 0.599 nan 8.370 nan 0.000 0.450 59 S N -0.130 115.453 115.700 -0.196 0.000 2.382 59 S HA -0.142 4.328 4.470 0.001 0.000 0.228 59 S C 1.945 176.558 174.600 0.023 0.000 1.027 59 S CA 1.970 60.141 58.200 -0.047 0.000 0.991 59 S CB -0.414 62.788 63.200 0.003 0.000 0.823 59 S HN 0.946 nan 8.310 nan 0.000 0.469 60 L N 1.508 122.734 121.223 0.004 0.000 2.044 60 L HA 0.179 4.519 4.340 0.001 0.000 0.205 60 L C 2.130 179.027 176.870 0.044 0.000 1.075 60 L CA 1.617 56.491 54.840 0.056 0.000 0.747 60 L CB -0.782 41.244 42.059 -0.056 0.000 0.903 60 L HN 0.371 nan 8.230 nan 0.000 0.435 61 L N -0.711 120.472 121.223 -0.066 0.000 2.043 61 L HA -0.274 4.067 4.340 0.001 0.000 0.212 61 L C 2.683 179.510 176.870 -0.071 0.000 1.075 61 L CA 1.645 56.431 54.840 -0.089 0.000 0.752 61 L CB -0.673 41.307 42.059 -0.132 0.000 0.891 61 L HN 0.434 nan 8.230 nan 0.000 0.432 62 Q N -1.055 118.716 119.800 -0.049 0.000 2.123 62 Q HA -0.203 4.137 4.340 0.001 0.000 0.199 62 Q C 2.175 178.180 176.000 0.008 0.000 0.966 62 Q CA 1.492 57.273 55.803 -0.038 0.000 0.845 62 Q CB -0.192 28.528 28.738 -0.031 0.000 0.907 62 Q HN 0.423 nan 8.270 nan 0.000 0.439 63 F N 1.400 121.318 119.950 -0.052 0.000 2.134 63 F HA -0.187 4.341 4.527 0.001 0.000 0.299 63 F C 1.742 177.519 175.800 -0.039 0.000 1.097 63 F CA 1.212 59.197 58.000 -0.024 0.000 1.264 63 F CB -0.073 38.935 39.000 0.014 0.000 1.001 63 F HN -0.048 nan 8.300 nan 0.000 0.479 64 L N -0.059 121.160 121.223 -0.005 0.000 2.275 64 L HA -0.152 4.189 4.340 0.001 0.000 0.215 64 L C 2.258 178.988 176.870 -0.234 0.000 1.119 64 L CA 1.329 56.088 54.840 -0.136 0.000 0.790 64 L CB -0.657 41.349 42.059 -0.089 0.000 0.919 64 L HN 0.340 nan 8.230 nan 0.000 0.443 65 S N -1.711 113.863 115.700 -0.211 0.000 2.540 65 S HA 0.061 4.532 4.470 0.001 0.000 0.218 65 S C 0.603 175.091 174.600 -0.186 0.000 0.977 65 S CA -0.718 57.353 58.200 -0.215 0.000 0.918 65 S CB -0.095 62.982 63.200 -0.205 0.000 0.806 65 S HN 0.502 nan 8.310 nan 0.000 0.496 66 Q N 0.587 120.259 119.800 -0.213 0.000 2.180 66 Q HA 0.689 5.030 4.340 0.001 0.000 0.241 66 Q C 0.500 176.393 176.000 -0.178 0.000 0.970 66 Q CA -0.516 55.186 55.803 -0.168 0.000 0.919 66 Q CB 1.011 29.660 28.738 -0.149 0.000 1.222 66 Q HN 0.478 nan 8.270 nan 0.000 0.482 67 G N 0.340 109.074 108.800 -0.109 0.000 2.610 67 G HA2 -0.163 3.798 3.960 0.001 0.000 0.304 67 G HA3 -0.163 3.798 3.960 0.001 0.000 0.304 67 G C -0.165 174.714 174.900 -0.035 0.000 1.309 67 G CA -0.386 44.664 45.100 -0.083 0.000 0.906 67 G HN 1.203 nan 8.290 nan 0.000 0.521 71 Q N 0.667 120.357 119.800 -0.184 0.000 2.376 71 Q HA 0.241 4.581 4.340 0.001 0.000 0.206 71 Q C 1.075 176.959 176.000 -0.194 0.000 0.921 71 Q CA 0.865 56.577 55.803 -0.153 0.000 0.911 71 Q CB 1.020 29.678 28.738 -0.134 0.000 1.032 71 Q HN 0.702 nan 8.270 nan 0.000 0.510 72 I N -3.241 117.165 120.570 -0.274 0.000 3.074 72 I HA 0.595 4.765 4.170 0.001 0.000 0.310 72 I C -2.846 172.961 176.117 -0.518 0.000 1.153 72 I CA -2.801 58.255 61.300 -0.406 0.000 0.993 72 I CB 2.327 40.108 38.000 -0.366 0.000 1.237 72 I HN -0.308 nan 8.210 nan 0.000 0.443 73 P HA 0.168 nan 4.420 nan 0.000 0.274 73 P C -1.190 175.863 177.300 -0.412 0.000 1.256 73 P CA -0.400 62.365 63.100 -0.558 0.000 0.795 73 P CB 0.390 31.728 31.700 -0.604 0.000 1.038 74 K N 0.265 120.547 120.400 -0.196 0.000 2.448 74 K HA 0.270 4.590 4.320 0.001 0.000 0.278 74 K C 0.176 176.716 176.600 -0.101 0.000 1.009 74 K CA 0.057 56.274 56.287 -0.116 0.000 0.995 74 K CB 0.031 32.564 32.500 0.055 0.000 0.917 74 K HN 0.393 nan 8.250 nan 0.000 0.481 75 V N -0.047 119.756 119.914 -0.185 0.000 3.078 75 V HA 0.563 4.684 4.120 0.001 0.000 0.311 75 V C -0.214 175.773 176.094 -0.178 0.000 1.138 75 V CA -1.241 60.978 62.300 -0.134 0.000 1.007 75 V CB 1.737 33.479 31.823 -0.134 0.000 1.045 75 V HN 0.572 nan 8.190 nan 0.000 0.432 76 I N 2.660 123.158 120.570 -0.119 0.000 2.396 76 I HA 0.487 4.658 4.170 0.001 0.000 0.292 76 I C -0.441 175.603 176.117 -0.122 0.000 0.999 76 I CA -0.317 60.895 61.300 -0.146 0.000 1.310 76 I CB 1.407 39.336 38.000 -0.118 0.000 1.404 76 I HN 0.501 nan 8.210 nan 0.000 0.496 77 I N 6.560 127.087 120.570 -0.072 0.000 2.378 77 I HA 0.392 4.563 4.170 0.001 0.000 0.291 77 I C -0.693 175.472 176.117 0.080 0.000 0.992 77 I CA -0.811 60.489 61.300 -0.001 0.000 1.154 77 I CB 1.804 39.824 38.000 0.034 0.000 1.315 77 I HN 0.155 nan 8.210 nan 0.000 0.448 78 V N 4.847 124.765 119.914 0.005 0.000 2.409 78 V HA 0.570 4.691 4.120 0.001 0.000 0.291 78 V C 0.449 176.669 176.094 0.211 0.000 1.020 78 V CA -0.504 61.827 62.300 0.053 0.000 0.848 78 V CB 1.649 33.372 31.823 -0.168 0.000 0.990 78 V HN 0.905 nan 8.190 nan 0.000 0.430 79 G N 5.132 114.045 108.800 0.189 0.000 2.335 79 G HA2 0.682 4.642 3.960 0.001 0.000 0.314 79 G HA3 0.682 4.642 3.960 0.001 0.000 0.314 79 G C -0.638 174.435 174.900 0.289 0.000 1.129 79 G CA -0.488 44.755 45.100 0.239 0.000 0.912 79 G HN 0.653 nan 8.290 nan 0.000 0.443 80 I N 2.931 123.737 120.570 0.394 0.000 2.304 80 I HA 0.201 4.372 4.170 0.001 0.000 0.291 80 I C 0.323 176.735 176.117 0.492 0.000 1.018 80 I CA -0.636 60.948 61.300 0.473 0.000 1.260 80 I CB 0.722 39.041 38.000 0.530 0.000 1.390 80 I HN 0.426 nan 8.210 nan 0.000 0.475 81 H N 5.380 124.583 119.070 0.221 0.000 2.562 81 H HA 0.245 4.801 4.556 0.001 0.000 0.352 81 H C -0.230 175.153 175.328 0.091 0.000 1.125 81 H CA -0.676 55.444 56.048 0.121 0.000 1.379 81 H CB 1.095 30.896 29.762 0.066 0.000 1.464 81 H HN 0.517 nan 8.280 nan 0.000 0.563 82 N N 0.703 119.425 118.700 0.036 0.000 2.515 82 N HA 0.027 4.767 4.740 0.001 0.000 0.279 82 N C 0.917 176.365 175.510 -0.102 0.000 1.164 82 N CA 0.071 53.054 53.050 -0.112 0.000 0.982 82 N CB 1.907 40.224 38.487 -0.284 0.000 1.170 82 N HN 0.702 nan 8.380 nan 0.000 0.474 83 T N -1.920 112.537 114.554 -0.162 0.000 3.478 83 T HA 0.125 4.476 4.350 0.001 0.000 0.223 83 T C 0.445 175.015 174.700 -0.216 0.000 0.958 83 T CA -0.063 61.947 62.100 -0.150 0.000 1.324 83 T CB -0.043 68.747 68.868 -0.131 0.000 1.262 83 T HN 0.337 nan 8.240 nan 0.000 0.379 84 N N 1.913 120.451 118.700 -0.269 0.000 2.707 84 N HA 0.340 5.080 4.740 0.001 0.000 0.235 84 N C -0.351 174.921 175.510 -0.397 0.000 1.028 84 N CA -0.437 52.423 53.050 -0.316 0.000 0.906 84 N CB 0.932 39.222 38.487 -0.328 0.000 1.131 84 N HN 0.404 nan 8.380 nan 0.000 0.509 88 D N 0.166 120.441 120.400 -0.209 0.000 2.224 88 D HA -0.058 4.582 4.640 0.001 0.000 0.205 88 D C 0.863 177.155 176.300 -0.014 0.000 0.965 88 D CA 1.118 55.004 54.000 -0.190 0.000 0.852 88 D CB 0.137 40.570 40.800 -0.612 0.000 0.947 88 D HN 0.295 nan 8.370 nan 0.000 0.494 89 Y N 0.377 120.458 120.300 -0.365 0.000 2.458 89 Y HA 0.148 4.698 4.550 0.001 0.000 0.256 89 Y C 0.711 176.446 175.900 -0.276 0.000 1.159 89 Y CA -0.425 57.512 58.100 -0.271 0.000 1.261 89 Y CB -0.177 38.131 38.460 -0.253 0.000 1.119 89 Y HN -0.184 nan 8.280 nan 0.000 0.524 90 T N -1.607 112.820 114.554 -0.212 0.000 2.797 90 T HA 0.318 4.669 4.350 0.001 0.000 0.279 90 T C -2.139 172.446 174.700 -0.191 0.000 0.991 90 T CA -2.322 59.544 62.100 -0.391 0.000 0.979 90 T CB 2.765 71.186 68.868 -0.745 0.000 0.943 90 T HN -0.156 nan 8.240 nan 0.000 0.444 91 P HA 0.130 nan 4.420 nan 0.000 0.235 91 P C 0.465 177.764 177.300 -0.001 0.000 1.177 91 P CA 0.349 63.347 63.100 -0.171 0.000 0.785 91 P CB 0.131 31.559 31.700 -0.455 0.000 0.885 92 T N -3.583 111.034 114.554 0.104 0.000 2.901 92 T HA 0.426 4.777 4.350 0.001 0.000 0.293 92 T C -1.188 173.699 174.700 0.313 0.000 1.084 92 T CA -0.712 61.531 62.100 0.238 0.000 1.008 92 T CB 1.448 70.502 68.868 0.311 0.000 1.170 92 T HN -0.104 nan 8.240 nan 0.000 0.509 93 H N 0.032 119.181 119.070 0.132 0.000 2.517 93 H HA 0.681 5.237 4.556 0.001 0.000 0.317 93 H C -0.495 174.873 175.328 0.067 0.000 1.080 93 H CA 0.361 56.478 56.048 0.116 0.000 1.301 93 H CB 0.984 30.784 29.762 0.063 0.000 1.425 93 H HN 0.915 nan 8.280 nan 0.000 0.471 94 T N 4.710 119.047 114.554 -0.361 0.000 2.889 94 T HA 0.252 4.602 4.350 0.001 0.000 0.315 94 T C 0.294 174.889 174.700 -0.175 0.000 1.291 94 T CA -0.722 61.204 62.100 -0.291 0.000 1.028 94 T CB 0.799 69.529 68.868 -0.231 0.000 1.235 94 T HN 0.640 nan 8.240 nan 0.000 0.491 95 L N 2.845 124.009 121.223 -0.099 0.000 2.616 95 L HA 0.366 4.707 4.340 0.001 0.000 0.229 95 L C 0.568 177.414 176.870 -0.041 0.000 1.110 95 L CA -0.103 54.739 54.840 0.004 0.000 0.884 95 L CB 0.615 42.653 42.059 -0.035 0.000 1.115 95 L HN 0.502 nan 8.230 nan 0.000 0.481 96 V N -2.678 117.220 119.914 -0.027 0.000 2.960 96 V HA 0.524 4.645 4.120 0.001 0.000 0.315 96 V C -0.142 175.935 176.094 -0.028 0.000 1.087 96 V CA -1.058 61.180 62.300 -0.102 0.000 0.982 96 V CB 2.253 34.024 31.823 -0.086 0.000 1.039 96 V HN -0.055 nan 8.190 nan 0.000 0.437 97 L N 2.175 123.337 121.223 -0.102 0.000 2.454 97 L HA 0.455 4.795 4.340 0.001 0.000 0.256 97 L C -1.452 175.363 176.870 -0.091 0.000 1.136 97 L CA -1.672 53.146 54.840 -0.036 0.000 0.804 97 L CB 1.204 43.120 42.059 -0.238 0.000 1.181 97 L HN 0.440 nan 8.230 nan 0.000 0.469 98 P HA -0.155 nan 4.420 nan 0.000 0.219 98 P C 1.386 178.578 177.300 -0.180 0.000 1.146 98 P CA 1.145 64.210 63.100 -0.059 0.000 0.808 98 P CB 0.072 31.801 31.700 0.049 0.000 0.779 99 S N -1.838 113.557 115.700 -0.509 0.000 2.442 99 S HA 0.037 4.508 4.470 0.001 0.000 0.236 99 S C 1.872 176.382 174.600 -0.150 0.000 1.007 99 S CA 1.082 59.068 58.200 -0.358 0.000 0.965 99 S CB -1.388 61.495 63.200 -0.527 0.000 0.773 99 S HN 0.315 nan 8.310 nan 0.000 0.504 100 G N 0.998 109.714 108.800 -0.139 0.000 2.213 100 G HA2 -0.221 3.740 3.960 0.001 0.000 0.236 100 G HA3 -0.221 3.740 3.960 0.001 0.000 0.236 100 G C -0.133 174.701 174.900 -0.110 0.000 0.991 100 G CA -0.075 44.971 45.100 -0.089 0.000 0.629 100 G HN 0.522 nan 8.290 nan 0.000 0.517 101 N N 1.279 119.886 118.700 -0.154 0.000 2.530 101 N HA 0.388 5.128 4.740 0.001 0.000 0.277 101 N C 0.359 175.760 175.510 -0.181 0.000 1.168 101 N CA -0.154 52.803 53.050 -0.155 0.000 0.979 101 N CB 0.657 39.040 38.487 -0.174 0.000 1.141 101 N HN 0.112 nan 8.380 nan 0.000 0.459 102 K N 0.827 121.127 120.400 -0.166 0.000 2.451 102 K HA 0.142 4.462 4.320 0.001 0.000 0.280 102 K C 0.805 177.215 176.600 -0.317 0.000 1.020 102 K CA -0.118 56.050 56.287 -0.199 0.000 1.008 102 K CB 0.031 32.446 32.500 -0.142 0.000 0.917 102 K HN 0.638 nan 8.250 nan 0.000 0.478 103 G N 2.067 110.538 108.800 -0.548 0.000 2.616 103 G HA2 0.051 4.012 3.960 0.001 0.000 0.268 103 G HA3 0.051 4.012 3.960 0.001 0.000 0.268 103 G C 0.171 174.723 174.900 -0.580 0.000 1.213 103 G CA -0.661 43.817 45.100 -1.037 0.000 0.926 103 G HN 0.744 nan 8.290 nan 0.000 0.523 104 N N -0.283 118.205 118.700 -0.353 0.000 2.267 104 N HA 0.131 4.872 4.740 0.001 0.000 0.226 104 N C -1.899 173.629 175.510 0.030 0.000 1.314 104 N CA -0.812 52.204 53.050 -0.057 0.000 0.887 104 N CB 0.072 38.592 38.487 0.056 0.000 1.120 104 N HN 0.088 nan 8.380 nan 0.000 0.440 105 P HA -0.095 nan 4.420 nan 0.000 0.225 105 P C 0.570 177.897 177.300 0.045 0.000 1.148 105 P CA 1.176 64.290 63.100 0.023 0.000 0.779 105 P CB 0.114 31.820 31.700 0.010 0.000 0.780 106 Q N -2.494 117.380 119.800 0.123 0.000 2.472 106 Q HA -0.065 4.275 4.340 0.001 0.000 0.208 106 Q C 1.201 177.285 176.000 0.140 0.000 0.958 106 Q CA 0.755 56.651 55.803 0.154 0.000 0.932 106 Q CB -0.878 27.944 28.738 0.139 0.000 1.007 106 Q HN 0.344 nan 8.270 nan 0.000 0.508 107 Y N 1.204 121.487 120.300 -0.028 0.000 2.421 107 Y HA -0.225 4.325 4.550 0.001 0.000 0.292 107 Y C 2.163 178.021 175.900 -0.069 0.000 1.136 107 Y CA 1.360 59.452 58.100 -0.015 0.000 1.255 107 Y CB -0.422 38.043 38.460 0.009 0.000 0.991 107 Y HN 0.374 nan 8.280 nan 0.000 0.552 108 Q N -0.600 119.193 119.800 -0.011 0.000 2.248 108 Q HA -0.246 4.095 4.340 0.001 0.000 0.208 108 Q C 0.801 176.792 176.000 -0.014 0.000 0.984 108 Q CA 2.275 58.041 55.803 -0.062 0.000 0.875 108 Q CB -0.805 27.788 28.738 -0.242 0.000 0.910 108 Q HN 0.591 nan 8.270 nan 0.000 0.433 109 H N 1.091 120.230 119.070 0.114 0.000 2.539 109 H HA 0.109 4.666 4.556 0.001 0.000 0.267 109 H C 0.453 175.823 175.328 0.071 0.000 0.982 109 H CA 0.432 56.519 56.048 0.065 0.000 1.146 109 H CB 0.275 30.021 29.762 -0.026 0.000 1.382 109 H HN 0.386 nan 8.280 nan 0.000 0.577 110 T N -1.507 113.156 114.554 0.183 0.000 2.855 110 T HA 0.310 4.661 4.350 0.001 0.000 0.314 110 T C 1.520 176.370 174.700 0.250 0.000 1.077 110 T CA 0.232 62.398 62.100 0.110 0.000 1.095 110 T CB 1.116 70.023 68.868 0.065 0.000 0.987 110 T HN 0.490 nan 8.240 nan 0.000 0.546 111 G N 0.151 109.026 108.800 0.124 0.000 2.148 111 G HA2 -0.038 3.923 3.960 0.001 0.000 0.203 111 G HA3 -0.038 3.923 3.960 0.001 0.000 0.203 111 G C 0.608 175.561 174.900 0.088 0.000 0.993 111 G CA -0.021 45.164 45.100 0.141 0.000 0.661 111 G HN 1.402 nan 8.290 nan 0.000 0.518 112 G N -0.202 108.633 108.800 0.057 0.000 3.434 112 G HA2 0.575 4.536 3.960 0.001 0.000 0.258 112 G HA3 0.575 4.536 3.960 0.001 0.000 0.258 112 G C 1.454 176.422 174.900 0.114 0.000 1.128 112 G CA 1.590 46.734 45.100 0.073 0.000 0.792 112 G HN 1.290 nan 8.290 nan 0.000 0.539 113 A N 0.795 123.669 122.820 0.089 0.000 1.978 113 A HA 0.093 4.414 4.320 0.001 0.000 0.220 113 A C 2.572 180.267 177.584 0.186 0.000 1.170 113 A CA 2.076 54.202 52.037 0.149 0.000 0.636 113 A CB -0.654 18.371 19.000 0.043 0.000 0.810 113 A HN 0.465 nan 8.150 nan 0.000 0.448 114 G N -0.488 108.391 108.800 0.131 0.000 2.421 114 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 114 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 114 G C 1.671 176.647 174.900 0.127 0.000 1.171 114 G CA 0.792 45.963 45.100 0.118 0.000 0.775 114 G HN 0.430 nan 8.290 nan 0.000 0.543 115 R N -0.225 120.360 120.500 0.142 0.000 2.092 115 R HA 0.031 4.372 4.340 0.001 0.000 0.231 115 R C 2.223 178.658 176.300 0.224 0.000 1.119 115 R CA 0.692 56.881 56.100 0.148 0.000 0.970 115 R CB -1.332 29.043 30.300 0.124 0.000 0.864 115 R HN 0.466 nan 8.270 nan 0.000 0.440 116 F N 1.753 121.775 119.950 0.119 0.000 2.134 116 F HA -0.103 4.425 4.527 0.001 0.000 0.299 116 F C 2.044 177.988 175.800 0.240 0.000 1.097 116 F CA 1.174 59.291 58.000 0.195 0.000 1.264 116 F CB -0.394 38.711 39.000 0.175 0.000 1.001 116 F HN -0.127 nan 8.300 nan 0.000 0.479 117 L N -0.026 121.228 121.223 0.052 0.000 2.083 117 L HA -0.238 4.103 4.340 0.001 0.000 0.209 117 L C 2.153 178.972 176.870 -0.085 0.000 1.083 117 L CA 1.454 56.253 54.840 -0.067 0.000 0.752 117 L CB -0.827 41.268 42.059 0.059 0.000 0.899 117 L HN 0.082 nan 8.230 nan 0.000 0.433 118 D N -0.322 120.080 120.400 0.003 0.000 2.144 118 D HA -0.225 4.416 4.640 0.001 0.000 0.199 118 D C 1.878 178.165 176.300 -0.023 0.000 0.984 118 D CA 1.155 55.153 54.000 -0.003 0.000 0.834 118 D CB -0.227 40.600 40.800 0.045 0.000 0.955 118 D HN 0.288 nan 8.370 nan 0.000 0.465 119 F N 1.526 121.408 119.950 -0.114 0.000 2.126 119 F HA -0.155 4.372 4.527 0.001 0.000 0.299 119 F C 2.055 177.722 175.800 -0.221 0.000 1.096 119 F CA 1.171 59.090 58.000 -0.135 0.000 1.255 119 F CB -0.440 38.505 39.000 -0.091 0.000 0.997 119 F HN -0.131 nan 8.300 nan 0.000 0.479 120 I N 0.506 120.616 120.570 -0.766 0.000 2.179 120 I HA -0.251 3.919 4.170 0.001 0.000 0.242 120 I C 2.368 178.124 176.117 -0.602 0.000 1.088 120 I CA 1.813 62.589 61.300 -0.874 0.000 1.357 120 I CB -0.576 37.034 38.000 -0.650 0.000 1.051 120 I HN 0.220 nan 8.210 nan 0.000 0.409 121 E N 0.560 120.519 120.200 -0.401 0.000 2.152 121 E HA -0.156 4.194 4.350 0.001 0.000 0.192 121 E C 1.873 178.331 176.600 -0.238 0.000 0.983 121 E CA 0.866 57.076 56.400 -0.316 0.000 0.818 121 E CB 0.136 29.704 29.700 -0.220 0.000 0.758 121 E HN 0.460 nan 8.360 nan 0.000 0.467 122 K N -0.224 120.058 120.400 -0.197 0.000 2.354 122 K HA 0.084 4.405 4.320 0.001 0.000 0.194 122 K C 1.329 177.860 176.600 -0.114 0.000 1.045 122 K CA 0.333 56.547 56.287 -0.122 0.000 1.026 122 K CB 0.607 33.071 32.500 -0.060 0.000 0.866 122 K HN 0.001 nan 8.250 nan 0.000 0.530 123 E N -0.077 120.013 120.200 -0.184 0.000 2.629 123 E HA 0.022 4.373 4.350 0.001 0.000 0.197 123 E C 1.436 177.897 176.600 -0.232 0.000 0.955 123 E CA -0.075 56.246 56.400 -0.130 0.000 1.191 123 E CB 0.089 29.797 29.700 0.015 0.000 1.175 123 E HN -0.065 nan 8.360 nan 0.000 0.501 124 L N 1.901 122.818 121.223 -0.509 0.000 1.961 124 L HA -0.042 4.299 4.340 0.001 0.000 0.210 124 L C 2.282 178.961 176.870 -0.318 0.000 1.072 124 L CA 2.404 56.929 54.840 -0.524 0.000 0.749 124 L CB -0.792 40.741 42.059 -0.876 0.000 0.889 124 L HN 0.136 nan 8.230 nan 0.000 0.432 125 A N -0.023 122.601 122.820 -0.327 0.000 1.873 125 A HA -0.180 4.141 4.320 0.001 0.000 0.218 125 A C 0.213 177.737 177.584 -0.101 0.000 1.193 125 A CA 2.364 54.298 52.037 -0.172 0.000 0.629 125 A CB -2.255 16.576 19.000 -0.282 0.000 0.826 125 A HN 0.473 nan 8.150 nan 0.000 0.447 126 P HA -0.159 nan 4.420 nan 0.000 0.216 126 P C 1.940 179.219 177.300 -0.035 0.000 1.150 126 P CA 1.865 64.925 63.100 -0.067 0.000 0.843 126 P CB -0.097 31.561 31.700 -0.069 0.000 0.787 127 S N -1.265 114.409 115.700 -0.043 0.000 2.368 127 S HA -0.110 4.360 4.470 0.001 0.000 0.224 127 S C 1.900 176.514 174.600 0.023 0.000 1.029 127 S CA 0.878 59.078 58.200 0.000 0.000 0.988 127 S CB -0.870 62.337 63.200 0.013 0.000 0.838 127 S HN -0.159 nan 8.310 nan 0.000 0.462 128 I N 1.967 122.539 120.570 0.004 0.000 2.179 128 I HA -0.130 4.041 4.170 0.001 0.000 0.242 128 I C 2.356 178.497 176.117 0.041 0.000 1.088 128 I CA 1.611 62.931 61.300 0.033 0.000 1.357 128 I CB -1.459 36.562 38.000 0.034 0.000 1.051 128 I HN 0.493 nan 8.210 nan 0.000 0.409 129 E N 0.494 120.712 120.200 0.030 0.000 2.274 129 E HA -0.129 4.222 4.350 0.001 0.000 0.194 129 E C 2.195 178.819 176.600 0.039 0.000 0.996 129 E CA 1.326 57.747 56.400 0.034 0.000 0.840 129 E CB -0.012 29.696 29.700 0.013 0.000 0.772 129 E HN 0.539 nan 8.360 nan 0.000 0.491 130 S N 0.734 116.454 115.700 0.033 0.000 2.395 130 S HA -0.139 4.331 4.470 0.001 0.000 0.225 130 S C 1.972 176.604 174.600 0.052 0.000 1.027 130 S CA 0.577 58.799 58.200 0.037 0.000 0.965 130 S CB -0.080 63.137 63.200 0.028 0.000 0.812 130 S HN 0.187 nan 8.310 nan 0.000 0.482 131 Q N 0.404 120.240 119.800 0.061 0.000 2.137 131 Q HA 0.310 4.651 4.340 0.001 0.000 0.198 131 Q C 0.214 176.274 176.000 0.099 0.000 0.960 131 Q CA 0.584 56.430 55.803 0.071 0.000 0.847 131 Q CB -0.030 28.749 28.738 0.069 0.000 0.915 131 Q HN 0.517 nan 8.270 nan 0.000 0.448 132 L N 0.097 121.386 121.223 0.110 0.000 2.323 132 L HA 0.467 4.807 4.340 0.001 0.000 0.265 132 L C -0.298 176.692 176.870 0.201 0.000 1.012 132 L CA -1.032 53.924 54.840 0.192 0.000 0.820 132 L CB 1.725 43.849 42.059 0.110 0.000 1.334 132 L HN -0.110 nan 8.230 nan 0.000 0.427 133 R N 1.130 121.808 120.500 0.295 0.000 2.248 133 R HA 0.265 4.605 4.340 0.001 0.000 0.337 133 R C -0.374 176.047 176.300 0.202 0.000 1.085 133 R CA -0.245 55.965 56.100 0.184 0.000 0.934 133 R CB 0.493 30.858 30.300 0.107 0.000 1.034 133 R HN 0.641 nan 8.270 nan 0.000 0.465 134 T N -0.887 113.739 114.554 0.120 0.000 2.895 134 T HA 0.169 4.520 4.350 0.001 0.000 0.283 134 T C 0.784 175.511 174.700 0.046 0.000 1.014 134 T CA -1.070 61.087 62.100 0.094 0.000 1.037 134 T CB 1.440 70.345 68.868 0.062 0.000 1.006 134 T HN 0.549 nan 8.240 nan 0.000 0.468 135 N N 0.489 119.206 118.700 0.029 0.000 2.236 135 N HA 0.252 4.993 4.740 0.001 0.000 0.196 135 N C 1.445 176.926 175.510 -0.048 0.000 1.114 135 N CA 0.347 53.407 53.050 0.016 0.000 0.859 135 N CB -0.062 38.431 38.487 0.011 0.000 0.982 135 N HN 1.290 nan 8.380 nan 0.000 0.493 136 G N -0.185 108.519 108.800 -0.159 0.000 2.195 136 G HA2 -0.204 3.756 3.960 0.001 0.000 0.246 136 G HA3 -0.204 3.756 3.960 0.001 0.000 0.246 136 G C -0.468 174.189 174.900 -0.406 0.000 0.984 136 G CA 0.150 44.967 45.100 -0.472 0.000 0.633 136 G HN 0.260 nan 8.290 nan 0.000 0.525 137 I N 2.177 122.651 120.570 -0.161 0.000 2.304 137 I HA 0.382 4.553 4.170 0.001 0.000 0.291 137 I C -0.395 175.758 176.117 0.060 0.000 1.018 137 I CA -1.072 60.216 61.300 -0.020 0.000 1.260 137 I CB 0.659 38.654 38.000 -0.008 0.000 1.390 137 I HN 0.062 nan 8.210 nan 0.000 0.475 138 N N 6.094 124.857 118.700 0.105 0.000 2.314 138 N HA 0.517 5.258 4.740 0.001 0.000 0.294 138 N C -0.799 174.900 175.510 0.314 0.000 1.029 138 N CA -0.362 52.816 53.050 0.214 0.000 0.845 138 N CB 3.177 41.742 38.487 0.129 0.000 1.321 138 N HN 0.151 nan 8.380 nan 0.000 0.481 139 V N 1.952 122.067 119.914 0.335 0.000 2.628 139 V HA 0.477 4.598 4.120 0.001 0.000 0.306 139 V C -0.389 175.813 176.094 0.181 0.000 1.045 139 V CA -0.847 61.565 62.300 0.187 0.000 0.905 139 V CB 2.077 33.970 31.823 0.117 0.000 0.997 139 V HN 0.448 nan 8.190 nan 0.000 0.436 140 L N 5.044 126.161 121.223 -0.177 0.000 2.333 140 L HA 0.731 5.072 4.340 0.001 0.000 0.280 140 L C -0.690 176.146 176.870 -0.057 0.000 1.004 140 L CA -0.115 54.558 54.840 -0.278 0.000 0.820 140 L CB 1.894 43.377 42.059 -0.959 0.000 1.247 140 L HN 0.452 nan 8.230 nan 0.000 0.416 141 V N 4.504 124.438 119.914 0.034 0.000 2.378 141 V HA 0.830 4.951 4.120 0.001 0.000 0.288 141 V C 0.385 176.534 176.094 0.091 0.000 1.016 141 V CA -0.322 62.026 62.300 0.080 0.000 0.840 141 V CB 1.182 33.053 31.823 0.081 0.000 0.994 141 V HN 0.907 nan 8.190 nan 0.000 0.431 142 G N 2.578 111.437 108.800 0.097 0.000 2.590 142 G HA2 0.561 4.521 3.960 0.001 0.000 0.310 142 G HA3 0.561 4.521 3.960 0.001 0.000 0.310 142 G C -1.323 173.670 174.900 0.155 0.000 1.347 142 G CA -0.399 44.752 45.100 0.085 0.000 0.963 142 G HN 0.748 nan 8.290 nan 0.000 0.494 143 H N 2.186 121.306 119.070 0.083 0.000 2.524 143 H HA 0.613 5.170 4.556 0.001 0.000 0.353 143 H C 0.681 176.075 175.328 0.110 0.000 1.136 143 H CA 0.390 56.487 56.048 0.082 0.000 1.193 143 H CB 2.066 31.871 29.762 0.072 0.000 1.558 143 H HN 0.756 nan 8.280 nan 0.000 0.515 144 S N 2.448 117.842 115.700 -0.509 0.000 4.064 144 S HA -0.334 4.137 4.470 0.001 0.000 0.625 144 S C 1.293 175.842 174.600 -0.084 0.000 2.010 144 S CA 1.379 59.440 58.200 -0.232 0.000 4.186 144 S CB -1.445 61.656 63.200 -0.165 0.000 0.211 144 S HN 0.657 nan 8.310 nan 0.000 0.605 145 F N 2.254 122.206 119.950 0.004 0.000 2.269 145 F HA 0.085 4.612 4.527 0.001 0.000 0.301 145 F C 2.459 178.227 175.800 -0.052 0.000 1.082 145 F CA 1.290 59.255 58.000 -0.058 0.000 1.360 145 F CB -0.770 38.209 39.000 -0.035 0.000 1.041 145 F HN 0.543 nan 8.300 nan 0.000 0.512 146 G N -0.231 108.675 108.800 0.176 0.000 2.448 146 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 146 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 146 G C 2.030 176.858 174.900 -0.121 0.000 1.127 146 G CA 0.798 45.798 45.100 -0.165 0.000 0.766 146 G HN 0.494 nan 8.290 nan 0.000 0.552 147 G N 0.956 109.735 108.800 -0.036 0.000 2.422 147 G HA2 -0.141 3.820 3.960 0.001 0.000 0.218 147 G HA3 -0.141 3.820 3.960 0.001 0.000 0.218 147 G C 1.736 176.594 174.900 -0.070 0.000 1.146 147 G CA 0.637 45.720 45.100 -0.029 0.000 0.769 147 G HN 0.443 nan 8.290 nan 0.000 0.547 148 L N 0.319 121.479 121.223 -0.105 0.000 2.201 148 L HA -0.052 4.289 4.340 0.001 0.000 0.212 148 L C 2.873 179.678 176.870 -0.109 0.000 1.105 148 L CA 0.140 54.910 54.840 -0.117 0.000 0.775 148 L CB -0.261 41.674 42.059 -0.206 0.000 0.913 148 L HN 0.085 nan 8.230 nan 0.000 0.440 149 V N -0.089 119.743 119.914 -0.137 0.000 2.307 149 V HA -0.137 3.983 4.120 0.001 0.000 0.245 149 V C 1.822 177.869 176.094 -0.077 0.000 1.045 149 V CA 1.051 63.290 62.300 -0.101 0.000 1.024 149 V CB -0.812 30.906 31.823 -0.176 0.000 0.651 149 V HN 0.422 nan 8.190 nan 0.000 0.449 153 A N 0.969 123.773 122.820 -0.028 0.000 1.898 153 A HA 0.024 4.345 4.320 0.001 0.000 0.216 153 A C 2.055 179.649 177.584 0.016 0.000 1.181 153 A CA 1.532 53.604 52.037 0.058 0.000 0.620 153 A CB -0.524 18.590 19.000 0.189 0.000 0.819 153 A HN 0.267 nan 8.150 nan 0.000 0.442 154 L N -0.334 120.720 121.223 -0.280 0.000 2.027 154 L HA -0.034 4.307 4.340 0.001 0.000 0.206 154 L C 2.436 179.372 176.870 0.110 0.000 1.074 154 L CA 2.068 56.820 54.840 -0.147 0.000 0.745 154 L CB -0.576 41.252 42.059 -0.387 0.000 0.898 154 L HN 0.411 nan 8.230 nan 0.000 0.433 155 R N -0.952 119.584 120.500 0.062 0.000 2.127 155 R HA -0.141 4.200 4.340 0.001 0.000 0.238 155 R C 1.338 177.691 176.300 0.088 0.000 1.134 155 R CA 1.775 57.931 56.100 0.094 0.000 0.975 155 R CB -0.281 30.059 30.300 0.067 0.000 0.865 155 R HN 0.628 nan 8.270 nan 0.000 0.447 156 T N -2.268 112.343 114.554 0.094 0.000 3.186 156 T HA 0.113 4.464 4.350 0.001 0.000 0.257 156 T C -0.264 174.495 174.700 0.098 0.000 1.029 156 T CA -0.065 62.087 62.100 0.087 0.000 0.916 156 T CB 0.182 69.104 68.868 0.091 0.000 1.041 156 T HN 0.176 nan 8.240 nan 0.000 0.562 157 D N 1.356 121.834 120.400 0.130 0.000 2.751 157 D HA -0.121 4.519 4.640 0.001 0.000 0.233 157 D C -0.323 176.070 176.300 0.154 0.000 1.149 157 D CA 0.518 54.609 54.000 0.151 0.000 0.682 157 D CB -0.864 39.989 40.800 0.087 0.000 1.068 157 D HN 0.374 nan 8.370 nan 0.000 0.429 158 R N -0.056 120.558 120.500 0.191 0.000 2.480 158 R HA 0.090 4.430 4.340 0.001 0.000 0.303 158 R C -1.253 175.140 176.300 0.155 0.000 0.985 158 R CA -1.254 54.949 56.100 0.172 0.000 1.051 158 R CB -0.224 30.223 30.300 0.244 0.000 0.935 158 R HN 0.128 nan 8.270 nan 0.000 0.410 159 P HA -0.091 nan 4.420 nan 0.000 0.221 159 P C 1.272 178.549 177.300 -0.038 0.000 1.150 159 P CA 0.294 63.416 63.100 0.035 0.000 0.800 159 P CB 0.214 31.919 31.700 0.008 0.000 0.787 160 L N -1.344 119.772 121.223 -0.178 0.000 2.012 160 L HA -0.019 4.321 4.340 0.001 0.000 0.210 160 L C 0.550 177.166 176.870 -0.424 0.000 1.073 160 L CA 1.614 56.199 54.840 -0.425 0.000 0.748 160 L CB -0.898 40.663 42.059 -0.830 0.000 0.891 160 L HN -0.232 nan 8.230 nan 0.000 0.431 161 F N -1.022 118.889 119.950 -0.064 0.000 2.404 161 F HA 0.305 4.833 4.527 0.001 0.000 0.339 161 F C 1.610 177.311 175.800 -0.165 0.000 1.105 161 F CA -0.177 57.709 58.000 -0.190 0.000 1.087 161 F CB 1.080 39.787 39.000 -0.488 0.000 1.143 161 F HN -0.170 nan 8.300 nan 0.000 0.491 162 S N 0.898 116.637 115.700 0.065 0.000 2.456 162 S HA 0.470 4.941 4.470 0.001 0.000 0.224 162 S C 0.532 175.115 174.600 -0.029 0.000 1.035 162 S CA 0.272 58.527 58.200 0.092 0.000 0.940 162 S CB 0.258 63.626 63.200 0.279 0.000 0.799 162 S HN 0.639 nan 8.310 nan 0.000 0.508 163 A N 0.671 123.402 122.820 -0.148 0.000 2.486 163 A HA 0.779 5.099 4.320 0.001 0.000 0.300 163 A C -1.890 175.471 177.584 -0.372 0.000 1.048 163 A CA -0.627 51.309 52.037 -0.169 0.000 0.696 163 A CB 1.032 19.986 19.000 -0.076 0.000 1.278 163 A HN 0.242 nan 8.150 nan 0.000 0.405 164 Y N 0.708 121.029 120.300 0.035 0.000 2.391 164 Y HA 0.614 5.165 4.550 0.002 0.000 0.341 164 Y C -0.707 175.247 175.900 0.090 0.000 0.965 164 Y CA -0.795 57.312 58.100 0.010 0.000 1.067 164 Y CB 2.124 40.579 38.460 -0.008 0.000 1.199 164 Y HN 0.459 nan 8.280 nan 0.000 0.450 165 L N 3.341 124.708 121.223 0.240 0.000 2.316 165 L HA 0.714 5.054 4.340 0.001 0.000 0.280 165 L C -0.204 176.815 176.870 0.248 0.000 1.006 165 L CA -0.751 54.267 54.840 0.297 0.000 0.836 165 L CB 1.459 43.657 42.059 0.232 0.000 1.221 165 L HN 0.763 nan 8.230 nan 0.000 0.418 166 A N 5.708 128.672 122.820 0.241 0.000 2.322 166 A HA 0.706 5.026 4.320 0.001 0.000 0.327 166 A C -0.510 177.178 177.584 0.173 0.000 1.394 166 A CA -0.405 51.728 52.037 0.160 0.000 0.921 166 A CB -0.112 18.954 19.000 0.110 0.000 1.153 166 A HN 0.627 nan 8.150 nan 0.000 0.523 167 L N 2.069 123.412 121.223 0.201 0.000 2.255 167 L HA 0.297 4.638 4.340 0.001 0.000 0.289 167 L C -0.043 176.952 176.870 0.209 0.000 1.046 167 L CA -0.642 54.344 54.840 0.243 0.000 0.816 167 L CB 0.503 42.744 42.059 0.303 0.000 1.197 167 L HN 0.756 nan 8.230 nan 0.000 0.427 168 D N 2.044 122.561 120.400 0.195 0.000 2.802 168 D HA -0.159 4.482 4.640 0.001 0.000 0.229 168 D C -0.027 176.419 176.300 0.242 0.000 1.203 168 D CA 0.629 54.772 54.000 0.237 0.000 0.712 168 D CB -0.194 40.804 40.800 0.330 0.000 0.973 168 D HN 0.591 nan 8.370 nan 0.000 0.407 169 T N 1.212 115.855 114.554 0.148 0.000 2.928 169 T HA 0.125 4.475 4.350 0.001 0.000 0.305 169 T C 0.953 175.715 174.700 0.103 0.000 1.035 169 T CA -0.060 62.078 62.100 0.063 0.000 1.145 169 T CB 0.828 69.696 68.868 -0.000 0.000 0.963 169 T HN 0.143 nan 8.240 nan 0.000 0.545 170 S N 3.468 119.090 115.700 -0.130 0.000 4.069 170 S HA 0.133 4.604 4.470 0.001 0.000 0.192 170 S C 1.570 175.817 174.600 -0.589 0.000 1.441 170 S CA -0.352 57.576 58.200 -0.453 0.000 0.994 170 S CB -0.612 61.899 63.200 -1.148 0.000 1.456 170 S HN 0.524 nan 8.310 nan 0.000 0.458 171 L N 1.203 122.322 121.223 -0.174 0.000 2.450 171 L HA -0.069 4.271 4.340 0.001 0.000 0.224 171 L C 2.438 179.302 176.870 -0.009 0.000 1.149 171 L CA 0.708 55.483 54.840 -0.108 0.000 0.816 171 L CB -0.367 41.623 42.059 -0.116 0.000 0.932 171 L HN 0.769 nan 8.230 nan 0.000 0.449 172 W N -0.602 120.789 121.300 0.151 0.000 2.465 172 W HA -0.131 4.529 4.660 0.000 0.000 0.268 172 W C 0.908 177.581 176.519 0.257 0.000 1.242 172 W CA -0.587 56.916 57.345 0.264 0.000 1.248 172 W CB -1.038 28.657 29.460 0.392 0.000 1.118 172 W HN -0.032 nan 8.180 nan 0.000 0.587 173 F N 4.949 124.531 119.950 -0.613 0.000 2.578 173 F HA 0.079 4.607 4.527 0.002 0.000 0.381 173 F C 0.970 176.754 175.800 -0.028 0.000 1.069 173 F CA 0.706 58.398 58.000 -0.513 0.000 1.231 173 F CB 0.155 38.651 39.000 -0.840 0.000 1.086 173 F HN -0.023 nan 8.300 nan 0.000 0.564 174 D N 3.188 123.091 120.400 -0.828 0.000 2.751 174 D HA -0.227 4.414 4.640 0.001 0.000 0.233 174 D C -0.525 175.770 176.300 -0.008 0.000 1.149 174 D CA 1.042 54.752 54.000 -0.484 0.000 0.682 174 D CB -0.974 39.477 40.800 -0.582 0.000 1.068 174 D HN 0.588 nan 8.370 nan 0.000 0.429 175 S N -0.856 114.910 115.700 0.111 0.000 2.562 175 S HA 0.659 5.129 4.470 0.001 0.000 0.275 175 S C -1.025 173.697 174.600 0.203 0.000 1.281 175 S CA -0.744 57.578 58.200 0.203 0.000 1.045 175 S CB 1.943 65.332 63.200 0.314 0.000 0.962 175 S HN 0.041 nan 8.310 nan 0.000 0.503 176 P HA 0.048 nan 4.420 nan 0.000 0.245 176 P C 0.986 178.351 177.300 0.109 0.000 1.206 176 P CA 0.647 63.828 63.100 0.134 0.000 0.781 176 P CB -0.142 31.624 31.700 0.110 0.000 0.994 177 H N -0.222 118.881 119.070 0.055 0.000 2.265 177 H HA -0.238 4.318 4.556 0.000 0.000 0.295 177 H C 1.974 177.342 175.328 0.067 0.000 1.084 177 H CA 2.046 58.127 56.048 0.054 0.000 1.261 177 H CB -0.826 28.970 29.762 0.057 0.000 1.360 177 H HN -0.014 nan 8.280 nan 0.000 0.487 178 Y N -0.032 120.261 120.300 -0.011 0.000 2.200 178 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 178 Y C 2.370 178.196 175.900 -0.123 0.000 1.137 178 Y CA 1.407 59.464 58.100 -0.072 0.000 1.163 178 Y CB -0.650 37.843 38.460 0.056 0.000 0.988 178 Y HN 0.369 nan 8.280 nan 0.000 0.518 179 L N -0.215 120.885 121.223 -0.205 0.000 2.079 179 L HA -0.200 4.141 4.340 0.001 0.000 0.210 179 L C 2.165 178.879 176.870 -0.260 0.000 1.081 179 L CA 2.556 57.227 54.840 -0.283 0.000 0.752 179 L CB -1.282 40.704 42.059 -0.122 0.000 0.896 179 L HN 0.257 nan 8.230 nan 0.000 0.433 180 T N -0.374 114.061 114.554 -0.198 0.000 2.708 180 T HA -0.149 4.201 4.350 0.001 0.000 0.266 180 T C 1.839 176.412 174.700 -0.212 0.000 1.037 180 T CA 1.541 63.545 62.100 -0.159 0.000 1.146 180 T CB -0.256 68.540 68.868 -0.120 0.000 0.865 180 T HN 0.158 nan 8.240 nan 0.000 0.435 181 L N 0.772 121.795 121.223 -0.335 0.000 2.042 181 L HA 0.005 4.346 4.340 0.001 0.000 0.210 181 L C 2.353 179.049 176.870 -0.291 0.000 1.076 181 L CA 1.338 55.993 54.840 -0.309 0.000 0.749 181 L CB -1.174 40.678 42.059 -0.345 0.000 0.893 181 L HN 0.280 nan 8.230 nan 0.000 0.432 182 L N -0.874 120.080 121.223 -0.448 0.000 1.989 182 L HA -0.273 4.068 4.340 0.001 0.000 0.211 182 L C 2.541 179.405 176.870 -0.011 0.000 1.071 182 L CA 1.499 56.161 54.840 -0.297 0.000 0.749 182 L CB -0.372 41.385 42.059 -0.503 0.000 0.890 182 L HN 0.375 nan 8.230 nan 0.000 0.431 183 E N -0.212 120.005 120.200 0.028 0.000 2.085 183 E HA -0.272 4.079 4.350 0.001 0.000 0.194 183 E C 2.001 178.609 176.600 0.013 0.000 0.994 183 E CA 1.476 57.934 56.400 0.096 0.000 0.801 183 E CB -0.076 29.656 29.700 0.053 0.000 0.743 183 E HN 0.535 nan 8.360 nan 0.000 0.453 184 E N 0.263 120.441 120.200 -0.036 0.000 2.153 184 E HA -0.212 4.139 4.350 0.001 0.000 0.194 184 E C 2.097 178.671 176.600 -0.042 0.000 0.988 184 E CA 0.738 57.111 56.400 -0.045 0.000 0.811 184 E CB -0.007 29.655 29.700 -0.062 0.000 0.746 184 E HN -0.015 nan 8.360 nan 0.000 0.466 185 R N 0.861 121.344 120.500 -0.028 0.000 2.075 185 R HA -0.094 4.247 4.340 0.001 0.000 0.232 185 R C 2.071 178.373 176.300 0.005 0.000 1.126 185 R CA 1.028 57.112 56.100 -0.026 0.000 0.963 185 R CB -0.665 29.651 30.300 0.027 0.000 0.858 185 R HN -0.007 nan 8.270 nan 0.000 0.435 186 V N -0.064 119.912 119.914 0.103 0.000 2.287 186 V HA -0.249 3.872 4.120 0.001 0.000 0.248 186 V C 2.294 178.405 176.094 0.028 0.000 1.053 186 V CA 1.920 64.298 62.300 0.130 0.000 1.027 186 V CB -0.413 31.417 31.823 0.012 0.000 0.646 186 V HN 0.206 nan 8.190 nan 0.000 0.447 187 V N -0.125 119.778 119.914 -0.018 0.000 2.295 187 V HA -0.319 3.801 4.120 0.001 0.000 0.246 187 V C 2.413 178.474 176.094 -0.056 0.000 1.049 187 V CA 2.463 64.740 62.300 -0.037 0.000 1.024 187 V CB -0.702 31.098 31.823 -0.038 0.000 0.648 187 V HN 0.580 nan 8.190 nan 0.000 0.447 188 K N -0.179 120.170 120.400 -0.084 0.000 2.063 188 K HA -0.043 4.278 4.320 0.001 0.000 0.208 188 K C 1.352 177.847 176.600 -0.175 0.000 1.048 188 K CA 1.279 57.493 56.287 -0.122 0.000 0.928 188 K CB -0.479 31.936 32.500 -0.141 0.000 0.713 188 K HN 0.559 nan 8.250 nan 0.000 0.442 189 G N 0.875 109.526 108.800 -0.248 0.000 2.574 189 G HA2 -0.360 3.600 3.960 0.001 0.000 0.282 189 G HA3 -0.360 3.600 3.960 0.001 0.000 0.282 189 G C -0.596 174.033 174.900 -0.451 0.000 1.257 189 G CA 0.189 45.118 45.100 -0.285 0.000 0.956 189 G HN 0.583 nan 8.290 nan 0.000 0.560 190 D N -0.949 119.351 120.400 -0.166 0.000 2.737 190 D HA -0.141 4.500 4.640 0.001 0.000 0.238 190 D C 0.340 176.550 176.300 -0.150 0.000 1.157 190 D CA 1.583 55.520 54.000 -0.104 0.000 0.694 190 D CB -0.956 39.789 40.800 -0.091 0.000 1.021 190 D HN 0.416 nan 8.370 nan 0.000 0.420 191 F N 0.554 120.516 119.950 0.020 0.000 2.410 191 F HA 0.121 4.649 4.527 0.001 0.000 0.334 191 F C 1.783 177.611 175.800 0.046 0.000 1.134 191 F CA -0.248 57.775 58.000 0.038 0.000 1.227 191 F CB 0.575 39.602 39.000 0.045 0.000 1.194 191 F HN -0.205 nan 8.300 nan 0.000 0.571 192 K N 2.600 123.157 120.400 0.261 0.000 2.502 192 K HA 0.019 4.340 4.320 0.001 0.000 0.244 192 K C -0.491 176.211 176.600 0.170 0.000 1.249 192 K CA -0.107 56.283 56.287 0.172 0.000 1.193 192 K CB -0.377 32.212 32.500 0.147 0.000 1.674 192 K HN 0.535 nan 8.250 nan 0.000 0.302 193 Q N 1.432 121.324 119.800 0.153 0.000 2.448 193 Q HA -0.212 4.129 4.340 0.001 0.000 0.356 193 Q C -0.946 175.106 176.000 0.088 0.000 1.430 193 Q CA 1.227 57.092 55.803 0.105 0.000 1.011 193 Q CB -0.765 28.029 28.738 0.093 0.000 1.203 193 Q HN 0.496 nan 8.270 nan 0.000 0.351 194 K N 0.987 121.439 120.400 0.087 0.000 2.238 194 K HA 0.611 4.932 4.320 0.001 0.000 0.239 194 K C 0.258 176.852 176.600 -0.010 0.000 0.987 194 K CA -0.691 55.640 56.287 0.074 0.000 0.857 194 K CB 1.363 33.948 32.500 0.142 0.000 1.154 194 K HN 0.288 nan 8.250 nan 0.000 0.439 195 Q N 0.738 120.543 119.800 0.008 0.000 2.372 195 Q HA 0.537 4.877 4.340 0.001 0.000 0.273 195 Q C -1.407 174.678 176.000 0.141 0.000 1.078 195 Q CA -1.000 54.806 55.803 0.005 0.000 0.806 195 Q CB 2.455 31.119 28.738 -0.123 0.000 1.332 195 Q HN 0.272 nan 8.270 nan 0.000 0.435 196 L N 2.531 123.868 121.223 0.191 0.000 2.410 196 L HA 0.682 5.023 4.340 0.001 0.000 0.270 196 L C -1.851 175.230 176.870 0.351 0.000 0.983 196 L CA -0.424 54.591 54.840 0.292 0.000 0.822 196 L CB 1.478 43.687 42.059 0.250 0.000 1.285 196 L HN 0.657 nan 8.230 nan 0.000 0.409 200 I N 2.007 122.744 120.570 0.279 0.000 2.418 200 I HA 0.637 4.807 4.170 0.001 0.000 0.287 200 I C 0.591 176.920 176.117 0.353 0.000 1.008 200 I CA -0.533 60.930 61.300 0.272 0.000 1.104 200 I CB 1.914 40.063 38.000 0.248 0.000 1.264 200 I HN 0.888 nan 8.210 nan 0.000 0.438 201 A N 4.381 127.366 122.820 0.275 0.000 2.263 201 A HA 0.545 4.866 4.320 0.001 0.000 0.318 201 A C -0.028 177.696 177.584 0.234 0.000 1.111 201 A CA -0.492 51.672 52.037 0.213 0.000 0.901 201 A CB 0.793 19.920 19.000 0.210 0.000 1.280 201 A HN 0.684 nan 8.150 nan 0.000 0.503 202 N N 0.436 119.233 118.700 0.161 0.000 2.908 202 N HA 0.106 4.846 4.740 0.001 0.000 0.316 202 N C -0.758 174.862 175.510 0.183 0.000 1.619 202 N CA -0.272 52.902 53.050 0.206 0.000 1.045 202 N CB -0.640 37.934 38.487 0.145 0.000 1.357 202 N HN 0.592 nan 8.380 nan 0.000 0.501 203 N N 0.844 119.681 118.700 0.228 0.000 2.483 203 N HA 0.115 4.856 4.740 0.001 0.000 0.264 203 N C -1.409 174.201 175.510 0.167 0.000 1.197 203 N CA -1.312 51.866 53.050 0.214 0.000 0.927 203 N CB 1.078 39.738 38.487 0.288 0.000 1.065 203 N HN 0.271 nan 8.380 nan 0.000 0.461 204 P HA 0.002 nan 4.420 nan 0.000 0.236 204 P C -0.375 176.971 177.300 0.078 0.000 1.177 204 P CA 0.831 63.985 63.100 0.091 0.000 0.773 204 P CB 0.492 32.233 31.700 0.069 0.000 0.878 205 L N -0.785 120.481 121.223 0.071 0.000 2.322 205 L HA 0.501 4.841 4.340 0.001 0.000 0.269 205 L C 0.105 176.986 176.870 0.017 0.000 1.012 205 L CA -0.663 54.198 54.840 0.034 0.000 0.815 205 L CB 1.812 43.870 42.059 -0.001 0.000 1.295 205 L HN -0.306 nan 8.230 nan 0.000 0.438 206 S N 0.756 116.446 115.700 -0.017 0.000 2.677 206 S HA 0.385 4.856 4.470 0.001 0.000 0.283 206 S C -2.628 171.801 174.600 -0.286 0.000 1.159 206 S CA -1.038 57.105 58.200 -0.096 0.000 1.001 206 S CB 1.987 65.298 63.200 0.185 0.000 1.032 206 S HN 0.304 nan 8.310 nan 0.000 0.487 207 P HA 0.143 nan 4.420 nan 0.000 0.260 207 P C 1.101 177.976 177.300 -0.708 0.000 1.172 207 P CA 1.472 64.147 63.100 -0.708 0.000 0.760 207 P CB 0.137 31.139 31.700 -1.162 0.000 0.773 208 G N 2.045 110.532 108.800 -0.521 0.000 2.284 208 G HA2 -0.324 3.637 3.960 0.001 0.000 0.230 208 G HA3 -0.324 3.637 3.960 0.001 0.000 0.230 208 G C 0.610 175.116 174.900 -0.657 0.000 1.021 208 G CA -0.122 44.598 45.100 -0.634 0.000 0.619 208 G HN 0.441 nan 8.290 nan 0.000 0.510 209 F N 1.534 121.351 119.950 -0.222 0.000 2.720 209 F HA 0.488 5.016 4.527 0.001 0.000 0.301 209 F C 2.068 177.798 175.800 -0.117 0.000 1.103 209 F CA 0.943 58.842 58.000 -0.169 0.000 1.291 209 F CB 0.342 39.232 39.000 -0.183 0.000 1.086 209 F HN 0.945 nan 8.300 nan 0.000 0.592 210 G N 0.638 109.449 108.800 0.019 0.000 2.527 210 G HA2 -0.295 3.666 3.960 0.001 0.000 0.268 210 G HA3 -0.295 3.666 3.960 0.001 0.000 0.268 210 G C -0.333 174.588 174.900 0.035 0.000 1.175 210 G CA -0.337 44.767 45.100 0.007 0.000 0.962 210 G HN 0.015 nan 8.290 nan 0.000 0.560 211 V N 2.220 122.153 119.914 0.031 0.000 2.400 211 V HA 0.474 4.595 4.120 0.001 0.000 0.263 211 V C 0.830 176.948 176.094 0.041 0.000 1.026 211 V CA 1.393 63.713 62.300 0.034 0.000 1.077 211 V CB -0.383 31.454 31.823 0.024 0.000 1.054 211 V HN 1.819 nan 8.190 nan 0.000 0.477 212 S N 2.816 118.550 115.700 0.057 0.000 2.567 212 S HA 0.380 4.850 4.470 0.001 0.000 0.270 212 S C 0.223 174.876 174.600 0.088 0.000 1.152 212 S CA -0.042 58.187 58.200 0.048 0.000 0.835 212 S CB 1.912 65.119 63.200 0.012 0.000 1.115 212 S HN 0.804 nan 8.310 nan 0.000 0.459 213 S N 0.985 116.731 115.700 0.076 0.000 2.572 213 S HA 0.129 4.600 4.470 0.001 0.000 0.228 213 S C 1.116 175.786 174.600 0.117 0.000 0.963 213 S CA -0.057 58.199 58.200 0.094 0.000 0.939 213 S CB -0.744 62.488 63.200 0.053 0.000 0.804 213 S HN 0.812 nan 8.310 nan 0.000 0.480 214 Y N 3.019 123.318 120.300 -0.002 0.000 2.114 214 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 214 Y C 2.478 178.460 175.900 0.137 0.000 1.165 214 Y CA 2.396 60.503 58.100 0.011 0.000 1.148 214 Y CB -0.834 37.586 38.460 -0.067 0.000 0.972 214 Y HN 0.590 nan 8.280 nan 0.000 0.504 215 H N 0.267 119.443 119.070 0.176 0.000 2.319 215 H HA -0.178 4.379 4.556 0.001 0.000 0.299 215 H C 2.373 177.755 175.328 0.090 0.000 1.092 215 H CA 2.534 58.679 56.048 0.162 0.000 1.302 215 H CB -0.454 29.404 29.762 0.159 0.000 1.373 215 H HN 0.391 nan 8.280 nan 0.000 0.497 216 K N -0.176 120.136 120.400 -0.145 0.000 2.026 216 K HA -0.161 4.160 4.320 0.001 0.000 0.208 216 K C 1.664 178.193 176.600 -0.118 0.000 1.048 216 K CA 1.879 58.070 56.287 -0.160 0.000 0.929 216 K CB -0.064 32.448 32.500 0.020 0.000 0.713 216 K HN 0.362 nan 8.250 nan 0.000 0.439 217 D N 0.822 121.165 120.400 -0.094 0.000 2.149 217 D HA -0.163 4.477 4.640 0.001 0.000 0.198 217 D C 1.961 178.188 176.300 -0.123 0.000 0.990 217 D CA 0.846 54.783 54.000 -0.105 0.000 0.839 217 D CB -0.168 40.577 40.800 -0.091 0.000 0.948 217 D HN 0.132 nan 8.370 nan 0.000 0.460 218 L N 1.331 122.444 121.223 -0.183 0.000 2.012 218 L HA -0.140 4.200 4.340 0.001 0.000 0.210 218 L C 2.047 178.892 176.870 -0.042 0.000 1.073 218 L CA 1.394 56.144 54.840 -0.150 0.000 0.748 218 L CB -0.794 41.145 42.059 -0.199 0.000 0.891 218 L HN 0.068 nan 8.230 nan 0.000 0.431 219 N N -0.585 118.079 118.700 -0.060 0.000 2.084 219 N HA -0.141 4.600 4.740 0.001 0.000 0.190 219 N C 1.946 177.491 175.510 0.058 0.000 1.030 219 N CA 1.268 54.326 53.050 0.015 0.000 0.849 219 N CB -0.144 38.321 38.487 -0.037 0.000 1.012 219 N HN 0.302 nan 8.380 nan 0.000 0.423 220 L N 0.936 122.152 121.223 -0.011 0.000 2.046 220 L HA -0.116 4.224 4.340 0.001 0.000 0.208 220 L C 2.547 179.405 176.870 -0.020 0.000 1.077 220 L CA 0.967 55.785 54.840 -0.038 0.000 0.747 220 L CB -0.420 41.566 42.059 -0.121 0.000 0.896 220 L HN 0.123 nan 8.230 nan 0.000 0.432 221 A N -0.475 122.337 122.820 -0.013 0.000 1.930 221 A HA -0.246 4.075 4.320 0.001 0.000 0.217 221 A C 2.136 179.732 177.584 0.020 0.000 1.175 221 A CA 1.349 53.381 52.037 -0.009 0.000 0.627 221 A CB -0.703 18.290 19.000 -0.012 0.000 0.815 221 A HN 0.386 nan 8.150 nan 0.000 0.443 222 F N 0.911 120.812 119.950 -0.080 0.000 2.113 222 F HA 0.029 4.556 4.527 0.000 0.000 0.297 222 F C 2.531 178.270 175.800 -0.101 0.000 1.103 222 F CA 1.028 58.970 58.000 -0.097 0.000 1.248 222 F CB -0.511 38.429 39.000 -0.099 0.000 0.999 222 F HN 0.238 nan 8.300 nan 0.000 0.475 223 A N -0.266 122.540 122.820 -0.024 0.000 1.908 223 A HA -0.267 4.054 4.320 0.001 0.000 0.218 223 A C 1.935 179.504 177.584 -0.024 0.000 1.181 223 A CA 2.160 54.218 52.037 0.036 0.000 0.627 223 A CB -1.259 17.870 19.000 0.216 0.000 0.818 223 A HN 0.497 nan 8.150 nan 0.000 0.445 224 D N -0.647 119.720 120.400 -0.054 0.000 2.097 224 D HA -0.182 4.458 4.640 0.001 0.000 0.195 224 D C 1.978 178.205 176.300 -0.122 0.000 0.989 224 D CA 1.720 55.684 54.000 -0.060 0.000 0.827 224 D CB -0.139 40.627 40.800 -0.057 0.000 0.966 224 D HN 0.510 nan 8.370 nan 0.000 0.456 225 K N -0.200 120.081 120.400 -0.199 0.000 2.057 225 K HA -0.113 4.208 4.320 0.001 0.000 0.207 225 K C 2.331 178.731 176.600 -0.333 0.000 1.049 225 K CA 0.882 57.025 56.287 -0.240 0.000 0.931 225 K CB -0.246 32.106 32.500 -0.247 0.000 0.714 225 K HN 0.183 nan 8.250 nan 0.000 0.440 226 L N 0.550 121.436 121.223 -0.561 0.000 2.012 226 L HA -0.217 4.124 4.340 0.001 0.000 0.210 226 L C 2.412 179.098 176.870 -0.307 0.000 1.073 226 L CA 1.858 56.310 54.840 -0.647 0.000 0.748 226 L CB -0.585 40.679 42.059 -1.325 0.000 0.891 226 L HN 0.353 nan 8.230 nan 0.000 0.431 227 T N -0.901 113.592 114.554 -0.101 0.000 2.720 227 T HA -0.268 4.083 4.350 0.001 0.000 0.268 227 T C 1.900 176.592 174.700 -0.014 0.000 1.037 227 T CA 1.581 63.717 62.100 0.060 0.000 1.144 227 T CB -0.115 68.820 68.868 0.111 0.000 0.864 227 T HN 0.236 nan 8.240 nan 0.000 0.444 228 K N 0.257 120.624 120.400 -0.055 0.000 2.097 228 K HA -0.018 4.303 4.320 0.001 0.000 0.205 228 K C 1.860 178.430 176.600 -0.051 0.000 1.050 228 K CA 0.944 57.201 56.287 -0.049 0.000 0.938 228 K CB -0.109 32.357 32.500 -0.058 0.000 0.718 228 K HN 0.168 nan 8.250 nan 0.000 0.442 229 L N 0.749 121.924 121.223 -0.080 0.000 2.341 229 L HA 0.164 4.505 4.340 0.001 0.000 0.214 229 L C 0.675 177.521 176.870 -0.040 0.000 1.115 229 L CA 0.957 55.757 54.840 -0.066 0.000 0.820 229 L CB -0.433 41.571 42.059 -0.093 0.000 0.944 229 L HN 0.219 nan 8.230 nan 0.000 0.452 230 A N 0.225 123.021 122.820 -0.041 0.000 2.261 230 A HA -0.166 4.154 4.320 0.001 0.000 0.282 230 A C -1.706 175.890 177.584 0.020 0.000 1.403 230 A CA -0.178 51.857 52.037 -0.002 0.000 0.753 230 A CB -2.084 16.925 19.000 0.015 0.000 1.125 230 A HN 0.278 nan 8.150 nan 0.000 0.358 231 P HA 0.135 nan 4.420 nan 0.000 0.267 231 P C 0.185 177.570 177.300 0.141 0.000 1.200 231 P CA 0.045 63.216 63.100 0.119 0.000 0.772 231 P CB 0.510 32.387 31.700 0.295 0.000 0.855 232 K N 1.100 121.575 120.400 0.125 0.000 2.382 232 K HA 0.247 4.567 4.320 0.001 0.000 0.275 232 K C 1.243 177.954 176.600 0.185 0.000 1.009 232 K CA 0.808 57.161 56.287 0.110 0.000 0.970 232 K CB -0.402 32.137 32.500 0.065 0.000 0.934 232 K HN 0.771 nan 8.250 nan 0.000 0.479 233 G N 2.410 111.294 108.800 0.140 0.000 2.184 233 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 233 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 233 G C -0.488 174.503 174.900 0.151 0.000 0.975 233 G CA 0.430 45.625 45.100 0.158 0.000 0.642 233 G HN 0.504 nan 8.290 nan 0.000 0.536 234 L N 1.421 122.700 121.223 0.094 0.000 2.343 234 L HA 0.771 5.112 4.340 0.001 0.000 0.278 234 L C 0.586 177.455 176.870 -0.002 0.000 0.996 234 L CA -0.147 54.657 54.840 -0.061 0.000 0.831 234 L CB 1.328 43.182 42.059 -0.342 0.000 1.232 234 L HN 0.379 nan 8.230 nan 0.000 0.413 235 G N 4.052 112.855 108.800 0.004 0.000 2.349 235 G HA2 0.401 4.362 3.960 0.001 0.000 0.281 235 G HA3 0.401 4.362 3.960 0.001 0.000 0.281 235 G C -1.110 173.873 174.900 0.140 0.000 1.182 235 G CA -0.122 45.007 45.100 0.048 0.000 0.899 235 G HN 0.508 nan 8.290 nan 0.000 0.455 239 K N 1.116 121.305 120.400 -0.352 0.000 2.443 239 K HA 0.570 4.890 4.320 0.001 0.000 0.252 239 K C -1.934 174.549 176.600 -0.194 0.000 0.933 239 K CA -0.544 55.594 56.287 -0.248 0.000 0.792 239 K CB 1.543 33.925 32.500 -0.197 0.000 1.185 239 K HN 0.816 nan 8.250 nan 0.000 0.425 240 Y N 3.784 123.894 120.300 -0.316 0.000 2.320 240 Y HA 0.326 4.877 4.550 0.002 0.000 0.334 240 Y C -1.613 174.094 175.900 -0.323 0.000 1.055 240 Y CA -0.476 57.515 58.100 -0.181 0.000 1.143 240 Y CB 0.702 39.101 38.460 -0.101 0.000 1.193 240 Y HN 0.482 nan 8.280 nan 0.000 0.477 241 Y N 8.432 128.378 120.300 -0.590 0.000 2.575 241 Y HA 0.318 4.868 4.550 0.001 0.000 0.326 241 Y C -1.751 173.712 175.900 -0.728 0.000 0.979 241 Y CA -2.544 55.270 58.100 -0.477 0.000 1.286 241 Y CB 0.978 39.329 38.460 -0.181 0.000 1.093 241 Y HN 0.540 nan 8.280 nan 0.000 0.501 242 P HA -0.111 nan 4.420 nan 0.000 0.226 242 P C 0.338 177.576 177.300 -0.103 0.000 1.153 242 P CA 1.286 64.149 63.100 -0.396 0.000 0.777 242 P CB 0.630 32.257 31.700 -0.122 0.000 0.794 243 E N -0.213 119.953 120.200 -0.056 0.000 2.451 243 E HA 0.157 4.508 4.350 0.001 0.000 0.194 243 E C 0.308 176.914 176.600 0.009 0.000 1.027 243 E CA 0.157 56.554 56.400 -0.004 0.000 0.914 243 E CB 0.368 30.070 29.700 0.004 0.000 1.054 243 E HN 0.387 nan 8.360 nan 0.000 0.461 244 E N 0.760 120.969 120.200 0.014 0.000 2.263 244 E HA 0.348 4.698 4.350 0.001 0.000 0.264 244 E C 0.323 176.955 176.600 0.054 0.000 0.923 244 E CA -0.417 55.993 56.400 0.016 0.000 0.802 244 E CB 1.908 31.596 29.700 -0.020 0.000 1.228 244 E HN 0.048 nan 8.360 nan 0.000 0.417 245 T N -2.571 112.023 114.554 0.067 0.000 2.922 245 T HA 0.190 4.541 4.350 0.001 0.000 0.281 245 T C 1.108 175.927 174.700 0.198 0.000 1.005 245 T CA -0.350 61.829 62.100 0.131 0.000 0.982 245 T CB 1.064 69.999 68.868 0.111 0.000 1.158 245 T HN 0.549 nan 8.240 nan 0.000 0.566 246 H N 0.337 119.511 119.070 0.172 0.000 2.319 246 H HA -0.099 4.458 4.556 0.001 0.000 0.297 246 H C 2.134 177.650 175.328 0.314 0.000 1.097 246 H CA 2.446 58.638 56.048 0.239 0.000 1.285 246 H CB -0.022 29.845 29.762 0.175 0.000 1.368 246 H HN 0.498 nan 8.280 nan 0.000 0.495 247 Q N -0.344 119.563 119.800 0.179 0.000 2.096 247 Q HA -0.051 4.290 4.340 0.001 0.000 0.197 247 Q C 2.610 178.585 176.000 -0.041 0.000 0.964 247 Q CA 1.327 57.182 55.803 0.087 0.000 0.838 247 Q CB -0.319 28.480 28.738 0.102 0.000 0.906 247 Q HN 0.655 nan 8.270 nan 0.000 0.444 248 S N 0.100 115.788 115.700 -0.020 0.000 2.474 248 S HA -0.055 4.415 4.470 0.001 0.000 0.235 248 S C 1.864 176.406 174.600 -0.097 0.000 0.997 248 S CA 0.813 58.967 58.200 -0.077 0.000 0.949 248 S CB -0.242 62.925 63.200 -0.056 0.000 0.766 248 S HN 0.137 nan 8.310 nan 0.000 0.517 249 V N 2.668 122.539 119.914 -0.073 0.000 3.217 249 V HA -0.069 4.052 4.120 0.001 0.000 0.264 249 V C 2.598 178.619 176.094 -0.121 0.000 1.135 249 V CA 1.538 63.756 62.300 -0.138 0.000 1.142 249 V CB -0.758 31.011 31.823 -0.090 0.000 0.754 249 V HN 0.820 nan 8.190 nan 0.000 0.484 250 S N -0.704 114.891 115.700 -0.176 0.000 2.383 250 S HA -0.336 4.134 4.470 0.001 0.000 0.229 250 S C 1.885 176.520 174.600 0.058 0.000 1.030 250 S CA 2.105 60.204 58.200 -0.168 0.000 1.002 250 S CB -0.727 62.184 63.200 -0.483 0.000 0.829 250 S HN 0.839 nan 8.310 nan 0.000 0.467 251 H N 0.846 119.935 119.070 0.030 0.000 2.268 251 H HA 0.206 4.762 4.556 0.001 0.000 0.304 251 H C 1.990 177.338 175.328 0.033 0.000 1.064 251 H CA 1.581 57.695 56.048 0.110 0.000 1.316 251 H CB -0.512 29.272 29.762 0.037 0.000 1.386 251 H HN 0.339 nan 8.280 nan 0.000 0.496 252 I N 0.570 121.167 120.570 0.045 0.000 2.286 252 I HA -0.108 4.063 4.170 0.001 0.000 0.248 252 I C 2.408 178.504 176.117 -0.034 0.000 1.115 252 I CA 1.556 62.838 61.300 -0.030 0.000 1.392 252 I CB -0.733 37.187 38.000 -0.133 0.000 1.065 252 I HN 0.451 nan 8.210 nan 0.000 0.418 253 G N 0.275 108.996 108.800 -0.132 0.000 2.418 253 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 253 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 253 G C 1.618 176.610 174.900 0.153 0.000 1.158 253 G CA 1.017 46.166 45.100 0.082 0.000 0.771 253 G HN 0.427 nan 8.290 nan 0.000 0.545 254 L N -0.612 120.639 121.223 0.047 0.000 2.046 254 L HA 0.022 4.363 4.340 0.001 0.000 0.208 254 L C 2.461 179.296 176.870 -0.059 0.000 1.077 254 L CA 1.719 56.545 54.840 -0.024 0.000 0.747 254 L CB -0.860 41.152 42.059 -0.079 0.000 0.896 254 L HN 0.340 nan 8.230 nan 0.000 0.432 255 Y N 0.628 120.838 120.300 -0.149 0.000 2.053 255 Y HA -0.337 4.213 4.550 0.001 0.000 0.277 255 Y C 2.342 178.193 175.900 -0.082 0.000 1.159 255 Y CA 2.423 60.457 58.100 -0.110 0.000 1.125 255 Y CB -0.318 38.102 38.460 -0.067 0.000 0.969 255 Y HN 0.324 nan 8.280 nan 0.000 0.492 256 D N -0.766 119.727 120.400 0.155 0.000 2.144 256 D HA -0.105 4.536 4.640 0.001 0.000 0.200 256 D C 2.301 178.371 176.300 -0.384 0.000 0.978 256 D CA 1.398 55.422 54.000 0.040 0.000 0.833 256 D CB -0.805 40.169 40.800 0.289 0.000 0.961 256 D HN 0.551 nan 8.370 nan 0.000 0.470 257 G N 0.747 109.077 108.800 -0.783 0.000 2.402 257 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 257 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 257 G C 1.661 176.237 174.900 -0.540 0.000 1.162 257 G CA 0.187 44.455 45.100 -1.386 0.000 0.777 257 G HN 0.202 nan 8.290 nan 0.000 0.539 258 I N 0.146 120.530 120.570 -0.310 0.000 2.406 258 I HA 0.128 4.299 4.170 0.001 0.000 0.249 258 I C 2.773 178.824 176.117 -0.109 0.000 1.122 258 I CA 0.583 61.788 61.300 -0.158 0.000 1.431 258 I CB -0.095 37.861 38.000 -0.072 0.000 1.087 258 I HN 0.005 nan 8.210 nan 0.000 0.424 259 R N -1.038 119.352 120.500 -0.183 0.000 2.075 259 R HA -0.216 4.124 4.340 0.001 0.000 0.232 259 R C 2.318 178.575 176.300 -0.073 0.000 1.126 259 R CA 1.631 57.644 56.100 -0.144 0.000 0.963 259 R CB -0.614 29.541 30.300 -0.243 0.000 0.858 259 R HN 0.462 nan 8.270 nan 0.000 0.435 260 H N 0.813 119.770 119.070 -0.188 0.000 2.293 260 H HA -0.126 4.431 4.556 0.001 0.000 0.300 260 H C 1.916 177.164 175.328 -0.132 0.000 1.082 260 H CA 1.734 57.696 56.048 -0.142 0.000 1.308 260 H CB -0.294 29.355 29.762 -0.187 0.000 1.375 260 H HN 0.073 nan 8.280 nan 0.000 0.495 261 L N -0.309 120.726 121.223 -0.312 0.000 1.997 261 L HA -0.180 4.160 4.340 0.001 0.000 0.216 261 L C 1.165 177.788 176.870 -0.412 0.000 1.074 261 L CA 1.837 56.409 54.840 -0.446 0.000 0.763 261 L CB -0.670 41.038 42.059 -0.586 0.000 0.890 261 L HN 0.312 nan 8.230 nan 0.000 0.434 262 F N -0.277 119.552 119.950 -0.200 0.000 2.660 262 F HA 0.167 4.695 4.527 0.001 0.000 0.297 262 F C 1.853 177.608 175.800 -0.074 0.000 1.132 262 F CA 0.090 57.891 58.000 -0.333 0.000 1.372 262 F CB -0.647 37.973 39.000 -0.632 0.000 1.003 262 F HN 0.180 nan 8.300 nan 0.000 0.524 263 K N -0.658 119.790 120.400 0.079 0.000 2.148 263 K HA -0.117 4.204 4.320 0.001 0.000 0.204 263 K C 0.590 177.267 176.600 0.129 0.000 1.050 263 K CA 1.740 58.069 56.287 0.070 0.000 0.942 263 K CB -0.148 32.357 32.500 0.009 0.000 0.724 263 K HN 0.039 nan 8.250 nan 0.000 0.446 264 D N -0.078 120.430 120.400 0.180 0.000 2.340 264 D HA 0.023 4.663 4.640 0.001 0.000 0.220 264 D C 0.792 177.130 176.300 0.063 0.000 1.039 264 D CA 0.328 54.385 54.000 0.096 0.000 0.866 264 D CB 0.022 40.825 40.800 0.005 0.000 0.913 264 D HN 0.191 nan 8.370 nan 0.000 0.523 265 F N 1.507 121.425 119.950 -0.053 0.000 2.615 265 F HA 0.184 4.711 4.527 0.001 0.000 0.297 265 F C 1.564 177.405 175.800 0.069 0.000 1.124 265 F CA -0.397 57.560 58.000 -0.072 0.000 1.451 265 F CB -0.478 38.521 39.000 -0.003 0.000 1.103 265 F HN -0.206 nan 8.300 nan 0.000 0.569 266 A N 1.039 123.995 122.820 0.226 0.000 2.498 266 A HA 0.364 4.685 4.320 0.001 0.000 0.239 266 A C -0.058 177.705 177.584 0.299 0.000 1.068 266 A CA 0.026 52.195 52.037 0.220 0.000 0.766 266 A CB -0.309 18.772 19.000 0.135 0.000 1.003 266 A HN 0.236 nan 8.150 nan 0.000 0.497 267 I N 2.149 122.964 120.570 0.407 0.000 2.390 267 I HA 0.158 4.329 4.170 0.001 0.000 0.283 267 I C -0.615 175.546 176.117 0.074 0.000 1.016 267 I CA -0.412 61.045 61.300 0.261 0.000 1.151 267 I CB 1.597 39.731 38.000 0.223 0.000 1.293 267 I HN 0.629 nan 8.210 nan 0.000 0.458 268 D N 6.581 126.998 120.400 0.028 0.000 2.393 268 D HA 0.196 4.837 4.640 0.001 0.000 0.232 268 D C 1.051 177.080 176.300 -0.451 0.000 1.192 268 D CA -0.120 53.793 54.000 -0.145 0.000 0.882 268 D CB 1.309 42.108 40.800 -0.003 0.000 1.038 268 D HN 0.516 nan 8.370 nan 0.000 0.499 269 I N 3.603 123.643 120.570 -0.882 0.000 3.164 269 I HA -0.052 4.119 4.170 0.001 0.000 0.278 269 I C 0.041 175.517 176.117 -1.069 0.000 1.320 269 I CA 0.961 61.505 61.300 -1.260 0.000 1.422 269 I CB -1.889 nan 38.000 nan 0.000 1.066 269 I HN 0.309 nan 8.210 nan 0.000 0.503 275 S N 4.593 119.768 115.700 -0.875 0.000 2.636 275 S HA 0.359 4.830 4.470 0.001 0.000 0.268 275 S C -0.022 174.123 174.600 -0.759 0.000 1.159 275 S CA -0.455 57.303 58.200 -0.736 0.000 0.815 275 S CB 1.981 64.998 63.200 -0.304 0.000 1.130 275 S HN 1.024 nan 8.310 nan 0.000 0.471 276 K N 0.230 120.345 120.400 -0.475 0.000 2.002 276 K HA -0.143 4.177 4.320 0.001 0.000 0.209 276 K C 2.101 178.545 176.600 -0.260 0.000 1.048 276 K CA 1.918 58.005 56.287 -0.332 0.000 0.930 276 K CB -0.501 31.860 32.500 -0.233 0.000 0.714 276 K HN 0.559 nan 8.250 nan 0.000 0.438 277 Q N 1.106 120.773 119.800 -0.222 0.000 2.135 277 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 277 Q C 1.994 177.925 176.000 -0.116 0.000 0.981 277 Q CA 1.986 57.689 55.803 -0.166 0.000 0.856 277 Q CB -0.178 28.482 28.738 -0.129 0.000 0.902 277 Q HN 0.482 nan 8.270 nan 0.000 0.425 278 Q N -1.007 118.715 119.800 -0.131 0.000 2.135 278 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 278 Q C 1.777 177.776 176.000 -0.002 0.000 0.981 278 Q CA 1.831 57.594 55.803 -0.067 0.000 0.856 278 Q CB 0.037 28.728 28.738 -0.078 0.000 0.902 278 Q HN 0.363 nan 8.270 nan 0.000 0.425 279 V N 0.695 120.603 119.914 -0.010 0.000 2.323 279 V HA -0.257 3.864 4.120 0.001 0.000 0.244 279 V C 2.264 178.497 176.094 0.231 0.000 1.041 279 V CA 1.633 64.014 62.300 0.136 0.000 1.025 279 V CB -0.460 31.430 31.823 0.111 0.000 0.656 279 V HN 0.386 nan 8.190 nan 0.000 0.451 280 I N 0.411 121.051 120.570 0.117 0.000 2.127 280 I HA -0.269 3.901 4.170 0.001 0.000 0.241 280 I C 2.302 178.517 176.117 0.163 0.000 1.075 280 I CA 1.833 63.221 61.300 0.148 0.000 1.334 280 I CB -0.584 37.315 38.000 -0.169 0.000 1.040 280 I HN 0.313 nan 8.210 nan 0.000 0.405 281 D N 0.297 120.738 120.400 0.069 0.000 2.117 281 D HA -0.246 4.395 4.640 0.001 0.000 0.197 281 D C 2.037 178.374 176.300 0.061 0.000 0.987 281 D CA 1.108 55.139 54.000 0.052 0.000 0.829 281 D CB -0.427 40.382 40.800 0.014 0.000 0.961 281 D HN 0.435 nan 8.370 nan 0.000 0.460 282 Q N -0.552 119.291 119.800 0.072 0.000 2.077 282 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 282 Q C 1.788 177.729 176.000 -0.099 0.000 0.989 282 Q CA 1.422 57.230 55.803 0.007 0.000 0.853 282 Q CB -0.204 28.568 28.738 0.057 0.000 0.907 282 Q HN 0.360 nan 8.270 nan 0.000 0.418 283 Y N -0.477 119.809 120.300 -0.023 0.000 2.457 283 Y HA 0.060 4.611 4.550 0.001 0.000 0.292 283 Y C 2.264 178.158 175.900 -0.009 0.000 1.125 283 Y CA 0.995 59.051 58.100 -0.074 0.000 1.254 283 Y CB -0.341 38.056 38.460 -0.104 0.000 1.012 283 Y HN 0.293 nan 8.280 nan 0.000 0.555 284 G N -0.651 108.236 108.800 0.144 0.000 2.402 284 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 284 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 284 G C 1.776 176.703 174.900 0.044 0.000 1.162 284 G CA 1.261 46.421 45.100 0.099 0.000 0.777 284 G HN 0.252 nan 8.290 nan 0.000 0.539 285 V N 1.041 120.959 119.914 0.006 0.000 2.343 285 V HA -0.127 3.993 4.120 0.001 0.000 0.247 285 V C 2.920 179.004 176.094 -0.018 0.000 1.051 285 V CA 1.479 63.772 62.300 -0.012 0.000 1.036 285 V CB -0.424 31.380 31.823 -0.031 0.000 0.654 285 V HN 0.344 nan 8.190 nan 0.000 0.451 286 L N -0.378 120.791 121.223 -0.091 0.000 2.046 286 L HA -0.137 4.204 4.340 0.001 0.000 0.208 286 L C 2.620 179.581 176.870 0.153 0.000 1.077 286 L CA 1.554 56.363 54.840 -0.052 0.000 0.747 286 L CB -0.713 41.050 42.059 -0.493 0.000 0.896 286 L HN 0.265 nan 8.230 nan 0.000 0.432 287 S N -0.378 115.371 115.700 0.083 0.000 2.382 287 S HA -0.172 4.298 4.470 0.001 0.000 0.228 287 S C 1.825 176.515 174.600 0.150 0.000 1.027 287 S CA 1.273 59.553 58.200 0.134 0.000 0.991 287 S CB -0.188 63.069 63.200 0.095 0.000 0.823 287 S HN 0.473 nan 8.310 nan 0.000 0.469 288 E N 0.606 120.868 120.200 0.102 0.000 2.208 288 E HA -0.062 4.289 4.350 0.001 0.000 0.193 288 E C 2.248 178.896 176.600 0.080 0.000 0.988 288 E CA 0.341 56.790 56.400 0.082 0.000 0.828 288 E CB -0.081 29.650 29.700 0.052 0.000 0.763 288 E HN 0.367 nan 8.360 nan 0.000 0.478 289 R N 0.249 120.794 120.500 0.075 0.000 2.073 289 R HA -0.060 4.281 4.340 0.001 0.000 0.229 289 R C 1.734 177.996 176.300 -0.063 0.000 1.120 289 R CA 0.935 57.024 56.100 -0.019 0.000 0.967 289 R CB -0.018 30.229 30.300 -0.088 0.000 0.862 289 R HN 0.085 nan 8.270 nan 0.000 0.436 290 F N -0.273 119.713 119.950 0.060 0.000 2.615 290 F HA 0.232 4.760 4.527 0.001 0.000 0.297 290 F C 1.630 177.500 175.800 0.117 0.000 1.124 290 F CA 0.985 59.042 58.000 0.094 0.000 1.451 290 F CB 0.417 39.495 39.000 0.132 0.000 1.103 290 F HN 0.338 nan 8.300 nan 0.000 0.569 291 G N 0.002 108.952 108.800 0.251 0.000 2.153 291 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 291 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 291 G C -0.070 174.976 174.900 0.243 0.000 0.994 291 G CA 0.607 45.825 45.100 0.198 0.000 0.698 291 G HN 0.571 nan 8.290 nan 0.000 0.521 292 H N -1.277 117.890 119.070 0.161 0.000 3.046 292 H HA 0.604 5.160 4.556 0.001 0.000 0.363 292 H C 0.015 175.406 175.328 0.104 0.000 1.203 292 H CA -0.761 55.358 56.048 0.118 0.000 1.169 292 H CB 1.252 31.083 29.762 0.114 0.000 1.851 292 H HN 0.162 nan 8.280 nan 0.000 0.546 293 K N 1.877 122.108 120.400 -0.282 0.000 2.524 293 K HA 0.259 4.580 4.320 0.001 0.000 0.279 293 K C -1.363 175.293 176.600 0.093 0.000 0.993 293 K CA 0.358 56.599 56.287 -0.076 0.000 1.030 293 K CB 0.127 32.539 32.500 -0.147 0.000 0.891 293 K HN 0.331 nan 8.250 nan 0.000 0.488 294 V N 4.342 124.310 119.914 0.090 0.000 2.525 294 V HA 0.416 4.536 4.120 0.001 0.000 0.299 294 V C -0.586 175.578 176.094 0.116 0.000 1.034 294 V CA -0.658 61.693 62.300 0.084 0.000 0.863 294 V CB 1.737 33.541 31.823 -0.032 0.000 0.999 294 V HN 1.009 nan 8.190 nan 0.000 0.423 295 T N 2.970 117.498 114.554 -0.043 0.000 2.907 295 T HA 0.735 5.086 4.350 0.001 0.000 0.292 295 T C -3.089 171.190 174.700 -0.702 0.000 1.043 295 T CA -2.528 59.258 62.100 -0.523 0.000 1.003 295 T CB 2.272 70.895 68.868 -0.407 0.000 1.084 295 T HN 0.362 nan 8.240 nan 0.000 0.483 296 P HA 0.198 nan 4.420 nan 0.000 0.268 296 P C 0.181 177.270 177.300 -0.351 0.000 1.204 296 P CA -0.146 62.425 63.100 -0.881 0.000 0.768 296 P CB 0.382 31.515 31.700 -0.945 0.000 0.842 297 S N 2.421 118.070 115.700 -0.085 0.000 2.593 297 S HA 0.012 4.482 4.470 0.001 0.000 0.300 297 S C 1.889 176.467 174.600 -0.036 0.000 1.267 297 S CA 0.681 58.854 58.200 -0.044 0.000 1.065 297 S CB -0.018 63.210 63.200 0.047 0.000 0.807 297 S HN 0.532 nan 8.310 nan 0.000 0.499 298 Q N 4.076 123.828 119.800 -0.081 0.000 2.124 298 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 298 Q C 2.142 178.139 176.000 -0.005 0.000 0.977 298 Q CA 2.264 58.036 55.803 -0.051 0.000 0.850 298 Q CB -1.023 27.673 28.738 -0.070 0.000 0.901 298 Q HN 0.998 nan 8.270 nan 0.000 0.429 299 Q N -1.365 118.451 119.800 0.028 0.000 2.020 299 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 299 Q C 2.129 178.184 176.000 0.091 0.000 0.982 299 Q CA 1.519 57.359 55.803 0.062 0.000 0.838 299 Q CB -0.366 28.431 28.738 0.099 0.000 0.899 299 Q HN 0.809 nan 8.270 nan 0.000 0.423 300 Y N 1.749 122.033 120.300 -0.026 0.000 2.081 300 Y HA -0.243 4.308 4.550 0.001 0.000 0.280 300 Y C 1.914 177.797 175.900 -0.029 0.000 1.163 300 Y CA 1.420 59.504 58.100 -0.027 0.000 1.135 300 Y CB -0.474 37.972 38.460 -0.023 0.000 0.970 300 Y HN 0.020 nan 8.280 nan 0.000 0.498 301 L N -0.166 120.980 121.223 -0.128 0.000 2.131 301 L HA -0.191 4.150 4.340 0.001 0.000 0.210 301 L C 2.440 179.239 176.870 -0.120 0.000 1.092 301 L CA 1.335 56.065 54.840 -0.184 0.000 0.759 301 L CB -0.493 41.511 42.059 -0.091 0.000 0.903 301 L HN 0.202 nan 8.230 nan 0.000 0.435 302 E N -0.089 120.073 120.200 -0.064 0.000 2.107 302 E HA -0.176 4.174 4.350 0.001 0.000 0.191 302 E C 2.178 178.748 176.600 -0.049 0.000 0.982 302 E CA 0.887 57.262 56.400 -0.042 0.000 0.809 302 E CB -0.043 29.647 29.700 -0.017 0.000 0.756 302 E HN 0.569 nan 8.360 nan 0.000 0.459 303 Q N 0.299 120.067 119.800 -0.052 0.000 1.993 303 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 303 Q C 2.564 178.507 176.000 -0.095 0.000 0.984 303 Q CA 0.992 56.766 55.803 -0.048 0.000 0.837 303 Q CB -0.252 28.480 28.738 -0.011 0.000 0.902 303 Q HN 0.256 nan 8.270 nan 0.000 0.423 304 L N 0.501 121.613 121.223 -0.185 0.000 2.021 304 L HA -0.264 4.077 4.340 0.001 0.000 0.215 304 L C 2.399 179.186 176.870 -0.138 0.000 1.074 304 L CA 1.247 55.955 54.840 -0.220 0.000 0.760 304 L CB -0.583 41.268 42.059 -0.347 0.000 0.889 304 L HN 0.261 nan 8.230 nan 0.000 0.433 305 I N -0.889 119.619 120.570 -0.103 0.000 2.454 305 I HA -0.286 3.885 4.170 0.001 0.000 0.254 305 I C 2.666 178.757 176.117 -0.044 0.000 1.156 305 I CA 1.108 62.373 61.300 -0.059 0.000 1.433 305 I CB -0.179 37.796 38.000 -0.041 0.000 1.082 305 I HN 0.375 nan 8.210 nan 0.000 0.432 306 Q N -0.113 119.660 119.800 -0.044 0.000 2.123 306 Q HA -0.216 4.125 4.340 0.001 0.000 0.196 306 Q C 2.553 178.538 176.000 -0.026 0.000 0.958 306 Q CA 1.721 57.508 55.803 -0.028 0.000 0.841 306 Q CB -0.269 28.456 28.738 -0.022 0.000 0.915 306 Q HN 0.657 nan 8.270 nan 0.000 0.455 307 Y N -0.358 119.920 120.300 -0.036 0.000 2.274 307 Y HA -0.149 4.401 4.550 0.001 0.000 0.290 307 Y C 2.382 178.268 175.900 -0.024 0.000 1.145 307 Y CA 1.682 59.767 58.100 -0.025 0.000 1.203 307 Y CB -0.717 37.723 38.460 -0.034 0.000 0.984 307 Y HN 0.267 nan 8.280 nan 0.000 0.533 308 S N -0.502 115.173 115.700 -0.042 0.000 2.336 308 S HA -0.027 4.444 4.470 0.001 0.000 0.216 308 S C 2.203 176.794 174.600 -0.014 0.000 1.032 308 S CA 1.168 59.349 58.200 -0.032 0.000 0.973 308 S CB -1.051 62.121 63.200 -0.047 0.000 0.888 308 S HN 0.865 nan 8.310 nan 0.000 0.455 309 D N 1.616 122.007 120.400 -0.016 0.000 2.103 309 D HA -0.195 4.446 4.640 0.001 0.000 0.190 309 D C 2.206 178.503 176.300 -0.005 0.000 0.997 309 D CA 2.485 56.480 54.000 -0.009 0.000 0.833 309 D CB -1.109 nan 40.800 nan 0.000 0.961 309 D HN 0.494 nan 8.370 nan 0.000 0.447 310 R N -0.258 120.239 120.500 -0.006 0.000 2.120 310 R HA -0.045 4.296 4.340 0.001 0.000 0.234 310 R C 2.125 178.426 176.300 0.001 0.000 1.123 310 R CA 1.847 57.945 56.100 -0.002 0.000 0.975 310 R CB -0.800 29.498 30.300 -0.002 0.000 0.866 310 R HN 0.586 nan 8.270 nan 0.000 0.446 311 Q N 0.472 120.273 119.800 0.002 0.000 2.204 311 Q HA 0.108 4.449 4.340 0.001 0.000 0.209 311 Q C -0.250 175.755 176.000 0.008 0.000 0.861 311 Q CA -0.047 55.761 55.803 0.007 0.000 0.971 311 Q CB 1.098 29.845 28.738 0.015 0.000 1.095 311 Q HN 0.659 nan 8.270 nan 0.000 0.486 312 Q N -0.247 119.556 119.800 0.005 0.000 2.401 312 Q HA -0.208 4.133 4.340 0.001 0.000 0.244 312 Q C -0.103 175.903 176.000 0.011 0.000 0.941 312 Q CA 0.623 56.430 55.803 0.007 0.000 1.179 312 Q CB -1.845 26.897 28.738 0.007 0.000 1.665 312 Q HN 0.402 nan 8.270 nan 0.000 0.547 313 L N 2.270 123.500 121.223 0.012 0.000 2.704 313 L HA 0.004 4.344 4.340 0.001 0.000 0.279 313 L C 1.636 178.518 176.870 0.020 0.000 1.147 313 L CA 2.020 56.871 54.840 0.018 0.000 0.994 313 L CB -1.192 40.876 42.059 0.015 0.000 1.332 313 L HN 0.623 nan 8.230 nan 0.000 0.471 314 T N 1.590 116.161 114.554 0.028 0.000 0.544 314 T HA -0.366 3.985 4.350 0.001 0.000 0.774 314 T C 1.488 176.213 174.700 0.041 0.000 0.992 314 T CA 1.961 64.083 62.100 0.037 0.000 4.075 314 T CB -0.018 68.882 68.868 0.054 0.000 2.302 314 T HN 0.787 nan 8.240 nan 0.000 0.398 315 E N 0.018 120.248 120.200 0.051 0.000 2.338 315 E HA -0.078 4.273 4.350 0.001 0.000 0.197 315 E C 2.303 178.953 176.600 0.082 0.000 1.007 315 E CA 1.881 58.312 56.400 0.052 0.000 0.849 315 E CB -0.610 29.117 29.700 0.046 0.000 0.774 315 E HN 0.758 nan 8.360 nan 0.000 0.506 316 R N -0.185 120.384 120.500 0.116 0.000 2.113 316 R HA -0.212 4.129 4.340 0.001 0.000 0.244 316 R C 3.072 179.438 176.300 0.110 0.000 1.142 316 R CA 2.654 58.862 56.100 0.180 0.000 0.953 316 R CB -0.726 29.605 30.300 0.052 0.000 0.860 316 R HN 0.510 nan 8.270 nan 0.000 0.438 317 K N 0.783 121.210 120.400 0.044 0.000 2.020 317 K HA -0.181 4.140 4.320 0.001 0.000 0.212 317 K C 1.703 178.323 176.600 0.032 0.000 1.050 317 K CA 2.115 58.414 56.287 0.020 0.000 0.929 317 K CB -1.490 31.015 32.500 0.009 0.000 0.714 317 K HN 0.556 nan 8.250 nan 0.000 0.443 321 E N 1.111 121.325 120.200 0.024 0.000 2.031 321 E HA -0.121 4.230 4.350 0.001 0.000 0.193 321 E C 1.974 178.582 176.600 0.013 0.000 0.994 321 E CA 1.882 58.290 56.400 0.013 0.000 0.800 321 E CB -0.263 29.441 29.700 0.006 0.000 0.752 321 E HN 0.480 nan 8.360 nan 0.000 0.447 322 G N 0.636 109.439 108.800 0.005 0.000 2.440 322 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 322 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 322 G C 1.477 176.382 174.900 0.008 0.000 1.154 322 G CA 0.648 45.746 45.100 -0.004 0.000 0.767 322 G HN 0.151 nan 8.290 nan 0.000 0.552 323 L N 1.346 122.577 121.223 0.013 0.000 2.083 323 L HA 0.040 4.381 4.340 0.001 0.000 0.209 323 L C 3.311 180.279 176.870 0.163 0.000 1.083 323 L CA 2.456 57.329 54.840 0.055 0.000 0.752 323 L CB -0.808 41.288 42.059 0.061 0.000 0.899 323 L HN 0.324 nan 8.230 nan 0.000 0.433 324 R N -0.890 119.670 120.500 0.100 0.000 2.075 324 R HA -0.087 4.254 4.340 0.001 0.000 0.232 324 R C 2.162 178.509 176.300 0.080 0.000 1.126 324 R CA 1.971 58.127 56.100 0.094 0.000 0.963 324 R CB -1.873 28.448 30.300 0.035 0.000 0.858 324 R HN 0.585 nan 8.270 nan 0.000 0.435 325 Q N 0.377 120.202 119.800 0.041 0.000 2.124 325 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 325 Q C 2.162 178.153 176.000 -0.016 0.000 0.977 325 Q CA 1.828 57.636 55.803 0.008 0.000 0.850 325 Q CB -1.009 27.727 28.738 -0.004 0.000 0.901 325 Q HN 0.945 nan 8.270 nan 0.000 0.429 326 H N -1.289 117.699 119.070 -0.137 0.000 2.267 326 H HA -0.087 4.470 4.556 0.001 0.000 0.297 326 H C 1.175 176.304 175.328 -0.331 0.000 1.080 326 H CA 1.975 57.842 56.048 -0.303 0.000 1.278 326 H CB -0.112 29.343 29.762 -0.512 0.000 1.365 326 H HN 0.549 nan 8.280 nan 0.000 0.489 327 F N 1.011 120.945 119.950 -0.027 0.000 2.804 327 F HA 0.251 4.779 4.527 0.001 0.000 0.303 327 F C 1.514 177.252 175.800 -0.103 0.000 1.154 327 F CA 0.278 58.221 58.000 -0.095 0.000 1.401 327 F CB -0.319 38.649 39.000 -0.053 0.000 1.106 327 F HN 0.160 nan 8.300 nan 0.000 0.568 328 A N 0.000 122.835 122.820 0.025 0.000 2.254 328 A HA 0.000 4.321 4.320 0.001 0.000 0.244 328 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 328 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486