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 1u7t_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLAT AERLVGQGAS AVLLDLPNSG GEAQAKKLGN DATA SEQUENCE NCVFAPADVT SEKDVQTALA LAKGKFGRVD VAVNCAGIAV ASKTYNLKKG DATA SEQUENCE QTHTLEDFQR VLDVNLMGTF NVIRLVAGEM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVMTI APGLFGTPLL DATA SEQUENCE TSLPEKVRNF LASQVPFPSR LGDPAEYAHL VQAIIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.582 174.600 -0.030 0.000 1.055 7 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 7 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 8 V N -1.612 118.281 119.914 -0.035 0.000 3.649 8 V HA 0.610 4.730 4.120 0.000 0.000 0.275 8 V C 0.870 176.938 176.094 -0.043 0.000 1.281 8 V CA 0.844 63.118 62.300 -0.042 0.000 1.143 8 V CB -1.022 30.771 31.823 -0.050 0.000 0.892 8 V HN 1.414 nan 8.190 nan 0.000 0.441 9 K N 1.167 121.546 120.400 -0.034 0.000 2.472 9 K HA 0.456 4.776 4.320 0.000 0.000 0.280 9 K C 1.480 178.059 176.600 -0.035 0.000 1.028 9 K CA 0.664 56.931 56.287 -0.033 0.000 1.045 9 K CB -0.795 31.692 32.500 -0.021 0.000 0.902 9 K HN 1.811 nan 8.250 nan 0.000 0.478 10 G N 0.791 109.564 108.800 -0.046 0.000 2.217 10 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 10 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 10 G C 0.347 175.211 174.900 -0.061 0.000 0.990 10 G CA 0.223 45.297 45.100 -0.045 0.000 0.627 10 G HN 0.754 nan 8.290 nan 0.000 0.522 11 L N 0.938 122.119 121.223 -0.069 0.000 2.436 11 L HA 0.541 4.882 4.340 0.000 0.000 0.265 11 L C 0.654 177.450 176.870 -0.124 0.000 1.168 11 L CA -0.780 54.015 54.840 -0.075 0.000 0.815 11 L CB 1.323 43.344 42.059 -0.063 0.000 1.109 11 L HN -0.054 nan 8.230 nan 0.000 0.462 12 V N 2.058 121.903 119.914 -0.115 0.000 2.347 12 V HA 0.546 4.666 4.120 0.000 0.000 0.280 12 V C 0.280 176.312 176.094 -0.103 0.000 1.021 12 V CA -0.452 61.750 62.300 -0.163 0.000 0.847 12 V CB 1.201 32.964 31.823 -0.099 0.000 0.990 12 V HN 0.848 nan 8.190 nan 0.000 0.444 13 A N 5.058 127.809 122.820 -0.116 0.000 2.303 13 A HA 0.805 5.125 4.320 0.000 0.000 0.320 13 A C -0.661 176.902 177.584 -0.036 0.000 1.192 13 A CA -0.531 51.468 52.037 -0.064 0.000 0.821 13 A CB 1.462 20.426 19.000 -0.060 0.000 1.188 13 A HN 0.604 nan 8.150 nan 0.000 0.492 14 V N 4.091 123.997 119.914 -0.014 0.000 2.383 14 V HA 0.328 4.448 4.120 0.000 0.000 0.275 14 V C -0.261 175.837 176.094 0.007 0.000 1.036 14 V CA 0.038 62.340 62.300 0.003 0.000 0.889 14 V CB 0.871 32.695 31.823 0.001 0.000 0.985 14 V HN 0.702 nan 8.190 nan 0.000 0.459 15 I N 5.076 125.659 120.570 0.022 0.000 2.405 15 I HA 0.273 4.443 4.170 0.000 0.000 0.280 15 I C 0.661 176.801 176.117 0.037 0.000 1.027 15 I CA -0.311 61.008 61.300 0.032 0.000 1.161 15 I CB 1.866 39.891 38.000 0.041 0.000 1.300 15 I HN 0.686 nan 8.210 nan 0.000 0.463 16 T N 1.688 116.259 114.554 0.027 0.000 2.899 16 T HA 0.414 4.764 4.350 0.000 0.000 0.295 16 T C 1.199 175.916 174.700 0.029 0.000 1.033 16 T CA 0.336 62.451 62.100 0.026 0.000 1.084 16 T CB 1.477 70.352 68.868 0.012 0.000 0.979 16 T HN 1.014 nan 8.240 nan 0.000 0.532 17 G N 1.363 110.186 108.800 0.037 0.000 2.198 17 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 17 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 17 G C 0.994 175.914 174.900 0.034 0.000 1.025 17 G CA 0.307 45.424 45.100 0.028 0.000 0.769 17 G HN 1.476 nan 8.290 nan 0.000 0.507 18 G N -0.239 108.601 108.800 0.065 0.000 2.559 18 G HA2 0.267 4.227 3.960 0.000 0.000 0.216 18 G HA3 0.267 4.227 3.960 0.000 0.000 0.216 18 G C 1.691 176.628 174.900 0.061 0.000 1.126 18 G CA 1.719 46.861 45.100 0.070 0.000 0.778 18 G HN 1.531 nan 8.290 nan 0.000 0.543 19 A N -0.741 122.114 122.820 0.058 0.000 2.167 19 A HA 0.491 4.811 4.320 0.000 0.000 0.214 19 A C 1.265 178.843 177.584 -0.009 0.000 1.151 19 A CA 1.169 53.210 52.037 0.007 0.000 0.735 19 A CB 0.002 18.990 19.000 -0.021 0.000 0.802 19 A HN 0.448 nan 8.150 nan 0.000 0.467 20 S N -3.990 111.709 115.700 -0.003 0.000 2.625 20 S HA 0.542 5.013 4.470 0.000 0.000 0.271 20 S C 0.780 175.367 174.600 -0.023 0.000 1.161 20 S CA 0.437 58.629 58.200 -0.013 0.000 0.820 20 S CB 0.697 63.888 63.200 -0.015 0.000 1.137 20 S HN 1.824 nan 8.310 nan 0.000 0.470 21 G N 2.296 111.082 108.800 -0.023 0.000 2.698 21 G HA2 -0.312 3.648 3.960 0.000 0.000 0.346 21 G HA3 -0.312 3.648 3.960 0.000 0.000 0.346 21 G C 0.995 175.857 174.900 -0.063 0.000 1.287 21 G CA 1.001 46.079 45.100 -0.037 0.000 0.990 21 G HN 1.024 nan 8.290 nan 0.000 0.545 22 L N 1.161 122.283 121.223 -0.168 0.000 2.046 22 L HA 0.039 4.379 4.340 0.000 0.000 0.208 22 L C 3.355 180.155 176.870 -0.118 0.000 1.077 22 L CA 1.815 56.482 54.840 -0.288 0.000 0.747 22 L CB -1.179 40.379 42.059 -0.836 0.000 0.896 22 L HN 0.677 nan 8.230 nan 0.000 0.432 23 G N 0.494 109.236 108.800 -0.096 0.000 2.421 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 23 G C 1.600 176.519 174.900 0.032 0.000 1.171 23 G CA 0.831 45.932 45.100 0.002 0.000 0.775 23 G HN 0.223 nan 8.290 nan 0.000 0.543 24 L N 1.462 122.694 121.223 0.015 0.000 2.017 24 L HA 0.119 4.459 4.340 0.000 0.000 0.208 24 L C 3.025 179.918 176.870 0.038 0.000 1.073 24 L CA 2.305 57.160 54.840 0.025 0.000 0.745 24 L CB -0.792 41.274 42.059 0.012 0.000 0.894 24 L HN 0.229 nan 8.230 nan 0.000 0.432 25 A N -1.641 121.206 122.820 0.045 0.000 1.933 25 A HA -0.189 4.131 4.320 0.000 0.000 0.218 25 A C 2.241 179.876 177.584 0.085 0.000 1.175 25 A CA 2.196 54.274 52.037 0.068 0.000 0.628 25 A CB -1.191 17.862 19.000 0.088 0.000 0.814 25 A HN 0.542 nan 8.150 nan 0.000 0.444 26 T N 0.325 114.946 114.554 0.110 0.000 2.708 26 T HA -0.033 4.317 4.350 0.000 0.000 0.266 26 T C 2.261 176.991 174.700 0.051 0.000 1.037 26 T CA 1.633 63.793 62.100 0.100 0.000 1.146 26 T CB -0.488 68.469 68.868 0.148 0.000 0.865 26 T HN 0.607 nan 8.240 nan 0.000 0.435 27 A N 1.617 124.465 122.820 0.046 0.000 1.883 27 A HA -0.176 4.144 4.320 0.000 0.000 0.217 27 A C 2.197 179.794 177.584 0.021 0.000 1.186 27 A CA 1.857 53.910 52.037 0.028 0.000 0.624 27 A CB -0.687 18.335 19.000 0.036 0.000 0.822 27 A HN 0.577 nan 8.150 nan 0.000 0.444 28 E N -0.996 119.222 120.200 0.030 0.000 2.070 28 E HA -0.253 4.098 4.350 0.000 0.000 0.197 28 E C 2.351 178.964 176.600 0.023 0.000 1.004 28 E CA 1.516 57.932 56.400 0.026 0.000 0.805 28 E CB -0.167 29.552 29.700 0.032 0.000 0.744 28 E HN 0.608 nan 8.360 nan 0.000 0.451 29 R N 0.593 121.111 120.500 0.029 0.000 2.062 29 R HA -0.082 4.258 4.340 0.000 0.000 0.229 29 R C 2.384 178.688 176.300 0.005 0.000 1.128 29 R CA 0.833 56.948 56.100 0.025 0.000 0.960 29 R CB -0.085 30.236 30.300 0.036 0.000 0.855 29 R HN 0.140 nan 8.270 nan 0.000 0.432 30 L N 0.186 121.407 121.223 -0.005 0.000 2.056 30 L HA -0.139 4.201 4.340 0.000 0.000 0.207 30 L C 2.442 179.294 176.870 -0.030 0.000 1.078 30 L CA 0.877 55.702 54.840 -0.025 0.000 0.749 30 L CB -0.406 41.631 42.059 -0.036 0.000 0.901 30 L HN 0.072 nan 8.230 nan 0.000 0.433 31 V N 0.477 120.376 119.914 -0.024 0.000 2.332 31 V HA -0.232 3.889 4.120 0.000 0.000 0.248 31 V C 2.657 178.742 176.094 -0.014 0.000 1.055 31 V CA 2.045 64.329 62.300 -0.027 0.000 1.038 31 V CB -1.332 30.483 31.823 -0.013 0.000 0.651 31 V HN 0.589 nan 8.190 nan 0.000 0.450 32 G N -0.783 108.015 108.800 -0.003 0.000 2.462 32 G HA2 -0.231 3.730 3.960 0.000 0.000 0.220 32 G HA3 -0.231 3.730 3.960 0.000 0.000 0.220 32 G C 1.321 176.220 174.900 -0.002 0.000 1.121 32 G CA 0.518 45.620 45.100 0.003 0.000 0.758 32 G HN 0.549 nan 8.290 nan 0.000 0.559 33 Q N -0.146 119.648 119.800 -0.009 0.000 2.320 33 Q HA 0.222 4.562 4.340 0.000 0.000 0.201 33 Q C 1.599 177.587 176.000 -0.019 0.000 0.910 33 Q CA 0.579 56.375 55.803 -0.012 0.000 0.946 33 Q CB 0.726 29.454 28.738 -0.016 0.000 1.062 33 Q HN 0.564 nan 8.270 nan 0.000 0.503 34 G N 0.511 109.297 108.800 -0.023 0.000 2.176 34 G HA2 -0.237 3.724 3.960 0.000 0.000 0.232 34 G HA3 -0.237 3.724 3.960 0.000 0.000 0.232 34 G C 0.362 175.231 174.900 -0.052 0.000 0.986 34 G CA 0.018 45.100 45.100 -0.029 0.000 0.643 34 G HN 0.571 nan 8.290 nan 0.000 0.522 35 A N -0.110 122.669 122.820 -0.067 0.000 2.259 35 A HA 0.847 5.167 4.320 0.000 0.000 0.278 35 A C 0.682 178.164 177.584 -0.170 0.000 1.107 35 A CA 0.705 52.678 52.037 -0.107 0.000 0.828 35 A CB 0.739 19.681 19.000 -0.097 0.000 1.111 35 A HN 1.035 nan 8.150 nan 0.000 0.498 36 S N -0.637 114.889 115.700 -0.290 0.000 2.509 36 S HA 0.704 5.174 4.470 0.000 0.000 0.297 36 S C -0.189 174.148 174.600 -0.438 0.000 1.118 36 S CA -0.023 57.858 58.200 -0.531 0.000 1.074 36 S CB 1.546 64.036 63.200 -1.183 0.000 1.038 36 S HN 1.305 nan 8.310 nan 0.000 0.498 37 A N 1.972 124.597 122.820 -0.326 0.000 2.435 37 A HA 0.769 5.089 4.320 0.000 0.000 0.304 37 A C -1.120 176.471 177.584 0.013 0.000 1.064 37 A CA -0.668 51.290 52.037 -0.132 0.000 0.727 37 A CB 1.201 20.174 19.000 -0.045 0.000 1.284 37 A HN 0.601 nan 8.150 nan 0.000 0.415 38 V N 3.158 123.110 119.914 0.064 0.000 2.357 38 V HA 0.288 4.408 4.120 0.000 0.000 0.284 38 V C -0.301 175.848 176.094 0.093 0.000 1.018 38 V CA -0.251 62.127 62.300 0.130 0.000 0.841 38 V CB 1.117 33.016 31.823 0.127 0.000 0.991 38 V HN 0.713 nan 8.190 nan 0.000 0.437 39 L N 6.282 127.590 121.223 0.141 0.000 2.342 39 L HA 0.438 4.778 4.340 0.000 0.000 0.285 39 L C -0.188 176.777 176.870 0.159 0.000 1.095 39 L CA -0.017 54.931 54.840 0.180 0.000 0.843 39 L CB 0.577 42.798 42.059 0.270 0.000 1.201 39 L HN 0.489 nan 8.230 nan 0.000 0.445 40 L N 4.630 125.900 121.223 0.079 0.000 2.255 40 L HA 0.510 4.850 4.340 0.000 0.000 0.289 40 L C -0.735 176.188 176.870 0.088 0.000 1.046 40 L CA 0.207 55.051 54.840 0.007 0.000 0.816 40 L CB 0.811 42.858 42.059 -0.020 0.000 1.197 40 L HN 0.639 nan 8.230 nan 0.000 0.427 41 D N 3.307 123.801 120.400 0.157 0.000 2.692 41 D HA 0.315 4.955 4.640 0.000 0.000 0.290 41 D C -0.819 175.636 176.300 0.258 0.000 1.281 41 D CA -0.472 53.665 54.000 0.227 0.000 0.804 41 D CB 1.819 42.789 40.800 0.283 0.000 1.331 41 D HN 0.315 nan 8.370 nan 0.000 0.432 42 L N 1.657 122.990 121.223 0.183 0.000 2.473 42 L HA 0.186 4.526 4.340 0.000 0.000 0.268 42 L C -1.091 175.920 176.870 0.235 0.000 1.215 42 L CA -1.129 53.801 54.840 0.149 0.000 0.823 42 L CB 0.298 42.407 42.059 0.084 0.000 1.099 42 L HN 0.354 nan 8.230 nan 0.000 0.483 43 P HA -0.127 nan 4.420 nan 0.000 0.217 43 P C 0.613 177.982 177.300 0.115 0.000 1.150 43 P CA 1.259 64.484 63.100 0.207 0.000 0.832 43 P CB -0.136 31.637 31.700 0.121 0.000 0.787 44 N N -0.411 118.329 118.700 0.067 0.000 2.461 44 N HA -0.022 4.718 4.740 0.000 0.000 0.188 44 N C 0.392 175.901 175.510 -0.003 0.000 1.134 44 N CA 0.093 53.158 53.050 0.024 0.000 0.878 44 N CB -0.313 38.186 38.487 0.020 0.000 0.972 44 N HN 0.144 nan 8.380 nan 0.000 0.456 45 S N -0.521 115.180 115.700 0.002 0.000 2.624 45 S HA 0.405 4.875 4.470 0.000 0.000 0.263 45 S C 1.070 175.582 174.600 -0.146 0.000 1.287 45 S CA -0.305 57.868 58.200 -0.046 0.000 0.990 45 S CB 1.208 64.402 63.200 -0.010 0.000 0.950 45 S HN 0.199 nan 8.310 nan 0.000 0.561 46 G N -0.516 108.191 108.800 -0.156 0.000 3.562 46 G HA2 0.429 4.389 3.960 0.000 0.000 0.279 46 G HA3 0.429 4.389 3.960 0.000 0.000 0.279 46 G C 0.888 175.594 174.900 -0.324 0.000 1.314 46 G CA -0.139 44.837 45.100 -0.207 0.000 1.189 46 G HN 0.937 nan 8.290 nan 0.000 0.562 47 G N 0.858 109.320 108.800 -0.564 0.000 2.418 47 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 47 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 47 G C 1.482 175.942 174.900 -0.734 0.000 1.158 47 G CA 1.147 45.833 45.100 -0.689 0.000 0.771 47 G HN 0.467 nan 8.290 nan 0.000 0.545 48 E N 1.285 120.844 120.200 -1.068 0.000 2.070 48 E HA -0.109 4.242 4.350 0.000 0.000 0.197 48 E C 2.706 179.200 176.600 -0.176 0.000 1.004 48 E CA 1.714 57.876 56.400 -0.397 0.000 0.805 48 E CB -0.771 28.790 29.700 -0.232 0.000 0.744 48 E HN 0.298 nan 8.360 nan 0.000 0.451 49 A N 0.332 123.038 122.820 -0.190 0.000 1.972 49 A HA -0.206 4.114 4.320 0.000 0.000 0.219 49 A C 2.095 179.635 177.584 -0.073 0.000 1.169 49 A CA 1.655 53.631 52.037 -0.101 0.000 0.635 49 A CB -0.451 18.493 19.000 -0.093 0.000 0.810 49 A HN 0.261 nan 8.150 nan 0.000 0.446 50 Q N -0.643 119.100 119.800 -0.096 0.000 2.096 50 Q HA 0.004 4.344 4.340 0.000 0.000 0.197 50 Q C 2.461 178.458 176.000 -0.005 0.000 0.964 50 Q CA 1.408 57.185 55.803 -0.044 0.000 0.838 50 Q CB -0.730 27.983 28.738 -0.042 0.000 0.906 50 Q HN 0.637 nan 8.270 nan 0.000 0.444 51 A N 2.263 125.089 122.820 0.010 0.000 1.877 51 A HA -0.212 4.108 4.320 0.000 0.000 0.216 51 A C 2.157 179.774 177.584 0.054 0.000 1.186 51 A CA 1.927 54.006 52.037 0.070 0.000 0.620 51 A CB -0.529 18.557 19.000 0.145 0.000 0.822 51 A HN 0.296 nan 8.150 nan 0.000 0.443 52 K N -0.048 120.370 120.400 0.030 0.000 2.063 52 K HA -0.223 4.097 4.320 0.000 0.000 0.208 52 K C 2.165 178.778 176.600 0.022 0.000 1.048 52 K CA 2.241 58.544 56.287 0.027 0.000 0.928 52 K CB -0.466 32.041 32.500 0.011 0.000 0.713 52 K HN 0.357 nan 8.250 nan 0.000 0.442 53 K N 1.401 121.808 120.400 0.011 0.000 2.209 53 K HA -0.039 4.281 4.320 0.000 0.000 0.204 53 K C 2.176 178.788 176.600 0.019 0.000 1.048 53 K CA 1.513 57.806 56.287 0.011 0.000 0.940 53 K CB -0.696 31.805 32.500 0.002 0.000 0.729 53 K HN 0.316 nan 8.250 nan 0.000 0.451 54 L N -1.061 120.179 121.223 0.028 0.000 2.591 54 L HA 0.265 4.605 4.340 0.000 0.000 0.228 54 L C 1.207 178.101 176.870 0.039 0.000 1.133 54 L CA 0.395 55.254 54.840 0.032 0.000 0.880 54 L CB -0.235 41.845 42.059 0.036 0.000 1.033 54 L HN 0.752 nan 8.230 nan 0.000 0.450 55 G N -0.034 108.793 108.800 0.045 0.000 2.631 55 G HA2 -0.272 3.688 3.960 0.000 0.000 0.504 55 G HA3 -0.272 3.688 3.960 0.000 0.000 0.504 55 G C 0.038 174.982 174.900 0.073 0.000 1.306 55 G CA -0.029 45.101 45.100 0.049 0.000 0.897 55 G HN 0.228 nan 8.290 nan 0.000 0.520 56 N N -0.069 118.675 118.700 0.074 0.000 2.258 56 N HA -0.114 4.626 4.740 0.000 0.000 0.187 56 N C 1.557 177.175 175.510 0.179 0.000 1.012 56 N CA 1.503 54.614 53.050 0.101 0.000 0.870 56 N CB -0.125 38.411 38.487 0.083 0.000 0.977 56 N HN 0.520 nan 8.380 nan 0.000 0.434 57 N N -0.636 118.153 118.700 0.149 0.000 2.295 57 N HA 0.167 4.907 4.740 0.000 0.000 0.221 57 N C -1.212 174.365 175.510 0.112 0.000 1.129 57 N CA -0.218 52.923 53.050 0.152 0.000 0.836 57 N CB 0.582 39.085 38.487 0.026 0.000 1.040 57 N HN 0.113 nan 8.380 nan 0.000 0.494 58 C N 1.203 120.621 119.300 0.197 0.000 2.516 58 C HA 0.626 5.087 4.460 0.000 0.000 0.338 58 C C -0.618 174.508 174.990 0.228 0.000 1.132 58 C CA -0.607 58.516 59.018 0.174 0.000 1.310 58 C CB -0.227 27.569 27.740 0.093 0.000 1.898 58 C HN 0.120 nan 8.230 nan 0.000 0.452 59 V N 3.392 123.472 119.914 0.276 0.000 3.001 59 V HA 0.783 4.903 4.120 0.000 0.000 0.314 59 V C -0.927 175.306 176.094 0.232 0.000 1.099 59 V CA -0.770 61.661 62.300 0.218 0.000 0.989 59 V CB 1.874 33.788 31.823 0.151 0.000 1.040 59 V HN 0.848 nan 8.190 nan 0.000 0.434 60 F N 2.591 122.573 119.950 0.055 0.000 2.420 60 F HA 0.861 5.388 4.527 0.000 0.000 0.342 60 F C 0.215 176.033 175.800 0.029 0.000 1.113 60 F CA -0.704 57.319 58.000 0.038 0.000 1.059 60 F CB 1.188 40.204 39.000 0.026 0.000 1.128 60 F HN 0.958 nan 8.300 nan 0.000 0.475 61 A N 8.315 130.700 122.820 -0.725 0.000 2.293 61 A HA 0.570 4.891 4.320 0.000 0.000 0.312 61 A C -2.836 174.131 177.584 -1.030 0.000 1.309 61 A CA -1.750 49.874 52.037 -0.689 0.000 0.839 61 A CB 0.024 18.852 19.000 -0.288 0.000 1.155 61 A HN 0.510 nan 8.150 nan 0.000 0.501 62 P HA 0.410 nan 4.420 nan 0.000 0.271 62 P C -0.356 176.803 177.300 -0.235 0.000 1.233 62 P CA 0.423 63.177 63.100 -0.577 0.000 0.764 62 P CB 1.221 32.800 31.700 -0.202 0.000 0.825 63 A N 2.676 125.429 122.820 -0.110 0.000 2.590 63 A HA 0.387 4.707 4.320 0.000 0.000 0.296 63 A C -1.566 176.012 177.584 -0.010 0.000 1.050 63 A CA -0.639 51.363 52.037 -0.060 0.000 0.697 63 A CB 0.950 19.899 19.000 -0.084 0.000 1.277 63 A HN 0.429 nan 8.150 nan 0.000 0.411 64 D N 1.770 122.168 120.400 -0.004 0.000 2.317 64 D HA 0.347 4.987 4.640 0.000 0.000 0.234 64 D C 1.476 177.777 176.300 0.001 0.000 1.112 64 D CA 0.301 54.305 54.000 0.007 0.000 0.840 64 D CB 1.656 42.463 40.800 0.011 0.000 1.078 64 D HN 0.858 nan 8.370 nan 0.000 0.486 65 V N 2.068 121.985 119.914 0.004 0.000 2.867 65 V HA -0.133 3.987 4.120 0.000 0.000 0.260 65 V C 1.726 177.823 176.094 0.006 0.000 1.099 65 V CA 1.885 64.185 62.300 0.000 0.000 1.122 65 V CB -1.553 30.272 31.823 0.003 0.000 0.708 65 V HN 0.672 nan 8.190 nan 0.000 0.490 66 T N -2.490 112.070 114.554 0.011 0.000 3.160 66 T HA 0.115 4.465 4.350 0.000 0.000 0.257 66 T C 0.854 175.563 174.700 0.014 0.000 1.147 66 T CA 0.759 62.869 62.100 0.016 0.000 1.064 66 T CB -0.270 68.608 68.868 0.016 0.000 0.949 66 T HN 0.567 nan 8.240 nan 0.000 0.526 67 S N 0.326 116.030 115.700 0.006 0.000 2.456 67 S HA 0.322 4.793 4.470 0.000 0.000 0.316 67 S C 0.875 175.473 174.600 -0.004 0.000 1.089 67 S CA -0.765 57.437 58.200 0.003 0.000 1.101 67 S CB 1.731 64.930 63.200 -0.001 0.000 0.995 67 S HN 0.468 nan 8.310 nan 0.000 0.468 68 E N 4.327 124.526 120.200 -0.001 0.000 2.038 68 E HA -0.178 4.172 4.350 0.000 0.000 0.195 68 E C 2.249 178.840 176.600 -0.015 0.000 1.000 68 E CA 1.841 58.237 56.400 -0.007 0.000 0.803 68 E CB -0.296 29.404 29.700 -0.000 0.000 0.750 68 E HN 0.763 nan 8.360 nan 0.000 0.448 69 K N 0.943 121.336 120.400 -0.012 0.000 2.032 69 K HA -0.206 4.114 4.320 0.000 0.000 0.209 69 K C 1.766 178.352 176.600 -0.024 0.000 1.048 69 K CA 2.001 58.278 56.287 -0.016 0.000 0.927 69 K CB -1.162 31.331 32.500 -0.012 0.000 0.712 69 K HN 0.218 nan 8.250 nan 0.000 0.441 70 D N 0.222 120.608 120.400 -0.023 0.000 2.123 70 D HA -0.102 4.538 4.640 0.000 0.000 0.196 70 D C 1.922 178.196 176.300 -0.043 0.000 0.992 70 D CA 1.495 55.474 54.000 -0.034 0.000 0.833 70 D CB -0.233 40.550 40.800 -0.028 0.000 0.954 70 D HN 0.218 nan 8.370 nan 0.000 0.455 71 V N 0.544 120.436 119.914 -0.036 0.000 2.453 71 V HA -0.217 3.903 4.120 0.000 0.000 0.247 71 V C 2.394 178.463 176.094 -0.042 0.000 1.048 71 V CA 1.406 63.681 62.300 -0.041 0.000 1.049 71 V CB -0.507 31.293 31.823 -0.039 0.000 0.672 71 V HN 0.182 nan 8.190 nan 0.000 0.457 72 Q N -0.196 119.582 119.800 -0.037 0.000 2.061 72 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 72 Q C 2.393 178.370 176.000 -0.038 0.000 0.984 72 Q CA 2.260 58.042 55.803 -0.035 0.000 0.846 72 Q CB -0.444 28.277 28.738 -0.028 0.000 0.902 72 Q HN 0.613 nan 8.270 nan 0.000 0.421 73 T N 0.766 115.295 114.554 -0.041 0.000 2.652 73 T HA -0.195 4.155 4.350 0.000 0.000 0.267 73 T C 1.882 176.545 174.700 -0.061 0.000 1.039 73 T CA 1.383 63.453 62.100 -0.049 0.000 1.153 73 T CB -0.366 68.471 68.868 -0.052 0.000 0.863 73 T HN 0.426 nan 8.240 nan 0.000 0.428 74 A N 0.839 123.616 122.820 -0.071 0.000 1.972 74 A HA 0.052 4.372 4.320 0.000 0.000 0.219 74 A C 2.293 179.845 177.584 -0.053 0.000 1.169 74 A CA 1.089 53.075 52.037 -0.084 0.000 0.635 74 A CB -0.740 18.200 19.000 -0.102 0.000 0.810 74 A HN 0.482 nan 8.150 nan 0.000 0.446 75 L N -1.001 120.198 121.223 -0.041 0.000 2.072 75 L HA -0.137 4.203 4.340 0.000 0.000 0.205 75 L C 3.085 179.942 176.870 -0.021 0.000 1.079 75 L CA 0.931 55.755 54.840 -0.025 0.000 0.752 75 L CB -0.529 41.514 42.059 -0.028 0.000 0.906 75 L HN 0.421 nan 8.230 nan 0.000 0.436 76 A N 0.077 122.879 122.820 -0.029 0.000 1.933 76 A HA -0.223 4.097 4.320 0.000 0.000 0.218 76 A C 2.305 179.868 177.584 -0.035 0.000 1.175 76 A CA 1.469 53.489 52.037 -0.029 0.000 0.628 76 A CB -0.729 18.252 19.000 -0.031 0.000 0.814 76 A HN 0.388 nan 8.150 nan 0.000 0.444 77 L N -0.688 120.508 121.223 -0.045 0.000 2.042 77 L HA -0.217 4.123 4.340 0.000 0.000 0.210 77 L C 2.858 179.699 176.870 -0.047 0.000 1.076 77 L CA 1.568 56.373 54.840 -0.057 0.000 0.749 77 L CB -0.333 41.683 42.059 -0.072 0.000 0.893 77 L HN 0.415 nan 8.230 nan 0.000 0.432 78 A N -0.045 122.772 122.820 -0.006 0.000 1.877 78 A HA -0.232 4.089 4.320 0.000 0.000 0.216 78 A C 2.562 180.181 177.584 0.058 0.000 1.186 78 A CA 2.394 54.470 52.037 0.066 0.000 0.620 78 A CB -0.893 18.158 19.000 0.085 0.000 0.822 78 A HN 0.428 nan 8.150 nan 0.000 0.443 79 K N -0.863 119.550 120.400 0.022 0.000 2.032 79 K HA -0.023 4.297 4.320 0.000 0.000 0.209 79 K C 2.370 178.963 176.600 -0.011 0.000 1.048 79 K CA 1.955 58.253 56.287 0.018 0.000 0.927 79 K CB -1.902 30.599 32.500 0.002 0.000 0.712 79 K HN 0.716 nan 8.250 nan 0.000 0.441 80 G N 0.648 109.421 108.800 -0.044 0.000 2.432 80 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 80 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 80 G C 1.855 176.671 174.900 -0.140 0.000 1.135 80 G CA 1.443 46.499 45.100 -0.074 0.000 0.767 80 G HN 0.589 nan 8.290 nan 0.000 0.550 81 K N -0.557 119.707 120.400 -0.227 0.000 2.211 81 K HA 0.237 4.558 4.320 0.000 0.000 0.201 81 K C 1.084 177.290 176.600 -0.656 0.000 1.052 81 K CA 0.611 56.589 56.287 -0.516 0.000 0.973 81 K CB -0.133 31.921 32.500 -0.743 0.000 0.766 81 K HN 0.263 nan 8.250 nan 0.000 0.466 82 F N -1.282 118.663 119.950 -0.008 0.000 2.798 82 F HA 0.371 4.899 4.527 0.000 0.000 0.328 82 F C 1.299 177.095 175.800 -0.007 0.000 1.098 82 F CA -0.010 57.986 58.000 -0.006 0.000 1.172 82 F CB 1.284 40.281 39.000 -0.005 0.000 1.072 82 F HN 0.200 nan 8.300 nan 0.000 0.555 83 G N 1.415 110.280 108.800 0.107 0.000 2.304 83 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 83 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 83 G C 0.459 175.395 174.900 0.060 0.000 1.014 83 G CA 0.437 45.575 45.100 0.064 0.000 0.619 83 G HN 0.552 nan 8.290 nan 0.000 0.525 84 R N -2.098 118.453 120.500 0.085 0.000 2.741 84 R HA 0.718 5.058 4.340 0.000 0.000 0.274 84 R C -1.583 174.749 176.300 0.053 0.000 1.029 84 R CA -0.811 55.320 56.100 0.051 0.000 0.880 84 R CB 1.328 31.648 30.300 0.033 0.000 1.264 84 R HN 0.489 nan 8.270 nan 0.000 0.465 85 V N 1.281 121.209 119.914 0.023 0.000 2.443 85 V HA 0.279 4.400 4.120 0.000 0.000 0.293 85 V C -0.616 175.473 176.094 -0.008 0.000 1.021 85 V CA -0.582 61.723 62.300 0.008 0.000 0.848 85 V CB 1.612 33.438 31.823 0.004 0.000 0.998 85 V HN 0.895 nan 8.190 nan 0.000 0.424 86 D N 2.467 122.855 120.400 -0.020 0.000 2.380 86 D HA 0.160 4.800 4.640 0.000 0.000 0.212 86 D C 0.196 176.478 176.300 -0.029 0.000 1.021 86 D CA 0.953 54.938 54.000 -0.025 0.000 0.884 86 D CB 1.775 42.557 40.800 -0.031 0.000 1.001 86 D HN 0.353 nan 8.370 nan 0.000 0.506 87 V N 0.717 120.611 119.914 -0.033 0.000 2.760 87 V HA 0.644 4.764 4.120 0.000 0.000 0.309 87 V C -0.873 175.204 176.094 -0.029 0.000 1.077 87 V CA -1.051 61.228 62.300 -0.034 0.000 0.910 87 V CB 2.112 33.910 31.823 -0.041 0.000 1.008 87 V HN 0.096 nan 8.190 nan 0.000 0.424 88 A N 3.785 126.589 122.820 -0.026 0.000 2.355 88 A HA 0.920 5.240 4.320 0.000 0.000 0.317 88 A C -1.095 176.482 177.584 -0.011 0.000 1.094 88 A CA -0.590 51.436 52.037 -0.020 0.000 0.764 88 A CB 1.774 20.758 19.000 -0.026 0.000 1.230 88 A HN 0.802 nan 8.150 nan 0.000 0.448 89 V N 2.841 122.757 119.914 0.003 0.000 2.409 89 V HA 0.259 4.379 4.120 0.000 0.000 0.290 89 V C -0.499 175.615 176.094 0.034 0.000 1.017 89 V CA -0.757 61.559 62.300 0.026 0.000 0.841 89 V CB 1.355 33.206 31.823 0.047 0.000 1.003 89 V HN 0.918 nan 8.190 nan 0.000 0.426 90 N N 2.878 121.598 118.700 0.033 0.000 2.420 90 N HA 0.352 5.092 4.740 0.000 0.000 0.249 90 N C 0.248 175.775 175.510 0.028 0.000 1.033 90 N CA -0.300 52.764 53.050 0.023 0.000 0.944 90 N CB 1.025 39.518 38.487 0.011 0.000 1.113 90 N HN 0.696 nan 8.380 nan 0.000 0.502 91 C N 1.135 120.441 119.300 0.010 0.000 3.580 91 C HA 0.388 4.848 4.460 0.000 0.000 0.337 91 C C 1.208 176.178 174.990 -0.032 0.000 1.412 91 C CA -0.437 58.562 59.018 -0.032 0.000 1.797 91 C CB -0.749 26.954 27.740 -0.061 0.000 2.470 91 C HN 0.806 nan 8.230 nan 0.000 0.691 92 A N 1.168 123.984 122.820 -0.007 0.000 2.566 92 A HA 0.482 4.803 4.320 0.000 0.000 0.245 92 A C 0.564 178.149 177.584 0.001 0.000 1.056 92 A CA 1.445 53.483 52.037 0.001 0.000 0.757 92 A CB -0.476 18.530 19.000 0.010 0.000 0.979 92 A HN 0.819 nan 8.150 nan 0.000 0.508 93 G N 0.954 109.760 108.800 0.011 0.000 2.579 93 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 93 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 93 G C -0.851 174.080 174.900 0.052 0.000 1.484 93 G CA -0.126 44.994 45.100 0.034 0.000 0.813 93 G HN 1.516 nan 8.290 nan 0.000 0.515 94 I N -1.767 118.854 120.570 0.085 0.000 3.145 94 I HA 0.980 5.150 4.170 0.000 0.000 0.313 94 I C -0.098 176.087 176.117 0.115 0.000 1.122 94 I CA -1.581 59.760 61.300 0.068 0.000 0.987 94 I CB 2.382 40.407 38.000 0.041 0.000 1.236 94 I HN 0.922 nan 8.210 nan 0.000 0.453 95 A N 2.517 125.333 122.820 -0.006 0.000 2.401 95 A HA 0.896 5.217 4.320 0.000 0.000 0.310 95 A C -0.727 176.807 177.584 -0.084 0.000 1.075 95 A CA -0.493 51.454 52.037 -0.151 0.000 0.746 95 A CB 1.828 20.639 19.000 -0.315 0.000 1.277 95 A HN 1.459 nan 8.150 nan 0.000 0.425 96 V N -1.831 118.036 119.914 -0.078 0.000 3.049 96 V HA 0.957 5.077 4.120 0.000 0.000 0.309 96 V C -0.358 175.710 176.094 -0.043 0.000 1.148 96 V CA -0.353 61.923 62.300 -0.039 0.000 0.990 96 V CB 1.489 33.318 31.823 0.009 0.000 1.039 96 V HN 2.046 nan 8.190 nan 0.000 0.430 97 A N 2.294 125.087 122.820 -0.046 0.000 2.311 97 A HA 0.912 5.232 4.320 0.000 0.000 0.306 97 A C -0.220 177.340 177.584 -0.041 0.000 1.189 97 A CA -0.052 51.967 52.037 -0.029 0.000 0.791 97 A CB 1.125 20.102 19.000 -0.038 0.000 1.172 97 A HN 1.858 nan 8.150 nan 0.000 0.481 98 S N 2.384 118.075 115.700 -0.015 0.000 2.605 98 S HA 0.347 4.817 4.470 0.000 0.000 0.279 98 S C -0.957 173.683 174.600 0.067 0.000 1.166 98 S CA -0.648 57.503 58.200 -0.083 0.000 0.975 98 S CB 0.512 63.495 63.200 -0.362 0.000 1.111 98 S HN 0.679 nan 8.310 nan 0.000 0.465 99 K N 2.360 122.793 120.400 0.055 0.000 2.436 99 K HA 0.183 4.504 4.320 0.000 0.000 0.275 99 K C 1.342 178.067 176.600 0.208 0.000 0.999 99 K CA 0.094 56.448 56.287 0.111 0.000 0.980 99 K CB 0.362 32.882 32.500 0.033 0.000 0.919 99 K HN 0.638 nan 8.250 nan 0.000 0.484 100 T N 1.420 116.105 114.554 0.219 0.000 2.665 100 T HA -0.206 4.144 4.350 0.000 0.000 0.268 100 T C -0.095 174.757 174.700 0.254 0.000 1.035 100 T CA 1.466 63.694 62.100 0.214 0.000 1.151 100 T CB -0.198 68.738 68.868 0.114 0.000 0.862 100 T HN 0.594 nan 8.240 nan 0.000 0.438 101 Y N 0.661 121.002 120.300 0.068 0.000 2.442 101 Y HA 0.465 5.015 4.550 0.000 0.000 0.330 101 Y C -1.541 174.381 175.900 0.036 0.000 1.100 101 Y CA -1.477 56.650 58.100 0.046 0.000 1.034 101 Y CB 1.370 39.845 38.460 0.025 0.000 1.285 101 Y HN -0.161 nan 8.280 nan 0.000 0.440 102 N N 6.315 124.534 118.700 -0.803 0.000 2.564 102 N HA 0.117 4.857 4.740 0.000 0.000 0.248 102 N C -0.119 174.916 175.510 -0.792 0.000 0.986 102 N CA -0.387 52.325 53.050 -0.563 0.000 0.921 102 N CB 1.498 39.813 38.487 -0.288 0.000 1.136 102 N HN 0.910 nan 8.380 nan 0.000 0.509 103 L N 4.815 125.711 121.223 -0.545 0.000 2.046 103 L HA -0.050 4.290 4.340 0.000 0.000 0.208 103 L C 2.398 179.181 176.870 -0.145 0.000 1.077 103 L CA 2.364 57.055 54.840 -0.249 0.000 0.747 103 L CB -0.704 41.382 42.059 0.043 0.000 0.896 103 L HN 0.626 nan 8.230 nan 0.000 0.432 104 K N -0.307 120.018 120.400 -0.125 0.000 2.074 104 K HA -0.213 4.108 4.320 0.000 0.000 0.209 104 K C 2.273 178.825 176.600 -0.080 0.000 1.048 104 K CA 2.169 58.410 56.287 -0.076 0.000 0.926 104 K CB -0.818 31.643 32.500 -0.065 0.000 0.713 104 K HN 0.494 nan 8.250 nan 0.000 0.444 105 K N -1.659 118.670 120.400 -0.118 0.000 2.367 105 K HA 0.151 4.471 4.320 0.000 0.000 0.194 105 K C 0.767 177.308 176.600 -0.099 0.000 1.027 105 K CA 0.497 56.726 56.287 -0.096 0.000 1.075 105 K CB 0.304 32.745 32.500 -0.099 0.000 0.845 105 K HN 0.575 nan 8.250 nan 0.000 0.529 106 G N 1.247 109.959 108.800 -0.147 0.000 2.305 106 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 106 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 106 G C -0.130 174.726 174.900 -0.073 0.000 1.036 106 G CA 0.886 45.939 45.100 -0.079 0.000 0.887 106 G HN 0.497 nan 8.290 nan 0.000 0.505 107 Q N -0.908 118.755 119.800 -0.229 0.000 2.342 107 Q HA 0.851 5.192 4.340 0.000 0.000 0.267 107 Q C -0.075 175.890 176.000 -0.059 0.000 1.038 107 Q CA 0.163 55.907 55.803 -0.098 0.000 0.832 107 Q CB 1.684 30.366 28.738 -0.093 0.000 1.323 107 Q HN 0.748 nan 8.270 nan 0.000 0.448 108 T N 1.832 116.456 114.554 0.116 0.000 2.807 108 T HA 0.333 4.683 4.350 0.000 0.000 0.279 108 T C -0.403 174.397 174.700 0.168 0.000 0.993 108 T CA -0.444 61.793 62.100 0.229 0.000 0.970 108 T CB 0.584 69.599 68.868 0.244 0.000 0.950 108 T HN 0.727 nan 8.240 nan 0.000 0.441 109 H N 3.264 122.387 119.070 0.089 0.000 3.094 109 H HA 0.024 4.581 4.556 0.000 0.000 0.320 109 H C 0.580 175.948 175.328 0.066 0.000 1.000 109 H CA 0.551 56.643 56.048 0.074 0.000 1.413 109 H CB 0.425 30.237 29.762 0.083 0.000 1.405 109 H HN 0.736 nan 8.280 nan 0.000 0.586 110 T N 2.394 117.092 114.554 0.241 0.000 2.913 110 T HA 0.070 4.421 4.350 0.000 0.000 0.297 110 T C 1.657 176.541 174.700 0.307 0.000 1.029 110 T CA -0.850 61.376 62.100 0.210 0.000 1.104 110 T CB 1.058 69.991 68.868 0.108 0.000 0.964 110 T HN 0.471 nan 8.240 nan 0.000 0.532 111 L N 0.995 122.321 121.223 0.171 0.000 2.046 111 L HA 0.025 4.365 4.340 0.000 0.000 0.208 111 L C 2.490 179.480 176.870 0.200 0.000 1.077 111 L CA 1.805 56.733 54.840 0.147 0.000 0.747 111 L CB -0.991 41.112 42.059 0.074 0.000 0.896 111 L HN 0.713 nan 8.230 nan 0.000 0.432 112 E N -0.398 119.895 120.200 0.154 0.000 2.204 112 E HA -0.169 4.181 4.350 0.000 0.000 0.194 112 E C 1.886 178.581 176.600 0.158 0.000 0.989 112 E CA 0.808 57.288 56.400 0.132 0.000 0.824 112 E CB -0.260 29.490 29.700 0.084 0.000 0.756 112 E HN 0.487 nan 8.360 nan 0.000 0.477 113 D N -0.553 119.966 120.400 0.199 0.000 2.144 113 D HA -0.138 4.503 4.640 0.000 0.000 0.199 113 D C 1.650 178.145 176.300 0.325 0.000 0.984 113 D CA 0.547 54.673 54.000 0.211 0.000 0.834 113 D CB -0.254 40.617 40.800 0.119 0.000 0.955 113 D HN 0.168 nan 8.370 nan 0.000 0.465 114 F N 0.824 120.931 119.950 0.262 0.000 2.128 114 F HA -0.157 4.370 4.527 0.000 0.000 0.295 114 F C 2.452 178.290 175.800 0.065 0.000 1.100 114 F CA 1.123 59.195 58.000 0.120 0.000 1.260 114 F CB 0.005 38.979 39.000 -0.044 0.000 1.009 114 F HN -0.166 nan 8.300 nan 0.000 0.476 115 Q N 0.873 120.801 119.800 0.213 0.000 2.084 115 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 115 Q C 2.423 178.434 176.000 0.019 0.000 0.978 115 Q CA 2.656 58.521 55.803 0.103 0.000 0.844 115 Q CB -0.380 28.429 28.738 0.119 0.000 0.898 115 Q HN 0.355 nan 8.270 nan 0.000 0.426 116 R N -0.373 120.149 120.500 0.037 0.000 2.081 116 R HA -0.036 4.304 4.340 0.000 0.000 0.235 116 R C 2.354 178.647 176.300 -0.013 0.000 1.131 116 R CA 1.688 57.800 56.100 0.019 0.000 0.960 116 R CB -1.569 28.753 30.300 0.037 0.000 0.856 116 R HN 0.248 nan 8.270 nan 0.000 0.436 117 V N 1.075 120.966 119.914 -0.039 0.000 2.427 117 V HA -0.142 3.978 4.120 0.000 0.000 0.248 117 V C 2.598 178.617 176.094 -0.126 0.000 1.051 117 V CA 1.540 63.805 62.300 -0.058 0.000 1.048 117 V CB -0.410 31.383 31.823 -0.050 0.000 0.666 117 V HN 0.484 nan 8.190 nan 0.000 0.456 118 L N -0.246 120.851 121.223 -0.210 0.000 2.017 118 L HA -0.189 4.151 4.340 0.000 0.000 0.208 118 L C 2.414 179.227 176.870 -0.095 0.000 1.073 118 L CA 1.883 56.602 54.840 -0.202 0.000 0.745 118 L CB -0.729 41.199 42.059 -0.218 0.000 0.894 118 L HN 0.362 nan 8.230 nan 0.000 0.432 119 D N -0.498 119.868 120.400 -0.057 0.000 2.097 119 D HA -0.151 4.489 4.640 0.000 0.000 0.195 119 D C 2.240 178.533 176.300 -0.011 0.000 0.989 119 D CA 1.063 55.051 54.000 -0.019 0.000 0.827 119 D CB -0.190 40.609 40.800 -0.002 0.000 0.966 119 D HN 0.067 nan 8.370 nan 0.000 0.456 120 V N 1.148 121.054 119.914 -0.013 0.000 2.283 120 V HA -0.165 3.955 4.120 0.000 0.000 0.243 120 V C 1.951 178.039 176.094 -0.010 0.000 1.039 120 V CA 1.462 63.761 62.300 -0.003 0.000 1.016 120 V CB -0.425 31.402 31.823 0.007 0.000 0.650 120 V HN 0.113 nan 8.190 nan 0.000 0.449 121 N N -0.262 118.419 118.700 -0.031 0.000 2.171 121 N HA -0.055 4.685 4.740 0.000 0.000 0.184 121 N C 1.463 176.940 175.510 -0.056 0.000 1.021 121 N CA 1.180 54.200 53.050 -0.050 0.000 0.854 121 N CB -0.174 38.255 38.487 -0.097 0.000 0.994 121 N HN 0.372 nan 8.380 nan 0.000 0.426 122 L N -0.209 120.978 121.223 -0.060 0.000 2.356 122 L HA 0.256 4.596 4.340 0.000 0.000 0.193 122 L C 1.924 178.802 176.870 0.014 0.000 1.087 122 L CA 0.929 55.742 54.840 -0.046 0.000 0.817 122 L CB -0.810 41.197 42.059 -0.088 0.000 1.035 122 L HN 0.007 nan 8.230 nan 0.000 0.482 123 M N -0.290 119.316 119.600 0.011 0.000 2.086 123 M HA -0.090 4.390 4.480 0.000 0.000 0.261 123 M C 2.007 178.364 176.300 0.095 0.000 1.067 123 M CA 2.123 57.461 55.300 0.063 0.000 1.116 123 M CB -1.243 31.377 32.600 0.034 0.000 1.348 123 M HN 0.380 nan 8.290 nan 0.000 0.407 124 G N -0.396 108.432 108.800 0.046 0.000 2.440 124 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 124 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 124 G C 1.395 176.317 174.900 0.036 0.000 1.154 124 G CA 1.582 46.703 45.100 0.034 0.000 0.767 124 G HN 0.502 nan 8.290 nan 0.000 0.552 125 T N 0.347 114.926 114.554 0.041 0.000 2.708 125 T HA -0.093 4.257 4.350 0.000 0.000 0.266 125 T C 1.922 176.660 174.700 0.063 0.000 1.037 125 T CA 1.111 63.233 62.100 0.037 0.000 1.146 125 T CB -0.270 68.615 68.868 0.028 0.000 0.865 125 T HN 0.241 nan 8.240 nan 0.000 0.435 126 F N 2.616 122.549 119.950 -0.028 0.000 2.171 126 F HA -0.100 4.427 4.527 0.000 0.000 0.300 126 F C 2.166 177.955 175.800 -0.018 0.000 1.090 126 F CA 1.126 59.112 58.000 -0.023 0.000 1.293 126 F CB -0.448 38.538 39.000 -0.024 0.000 1.013 126 F HN 0.075 nan 8.300 nan 0.000 0.486 127 N N 0.435 119.150 118.700 0.025 0.000 2.043 127 N HA -0.190 4.550 4.740 0.000 0.000 0.193 127 N C 1.820 177.246 175.510 -0.139 0.000 1.037 127 N CA 2.191 55.206 53.050 -0.059 0.000 0.851 127 N CB -0.642 37.854 38.487 0.014 0.000 1.027 127 N HN 0.199 nan 8.380 nan 0.000 0.422 128 V N 0.989 120.846 119.914 -0.094 0.000 2.295 128 V HA -0.206 3.914 4.120 0.000 0.000 0.246 128 V C 2.344 178.353 176.094 -0.142 0.000 1.049 128 V CA 1.559 63.803 62.300 -0.093 0.000 1.024 128 V CB -0.511 31.281 31.823 -0.052 0.000 0.648 128 V HN 0.329 nan 8.190 nan 0.000 0.447 129 I N 0.510 120.971 120.570 -0.183 0.000 2.163 129 I HA -0.307 3.864 4.170 0.000 0.000 0.243 129 I C 2.826 178.768 176.117 -0.292 0.000 1.085 129 I CA 2.253 63.427 61.300 -0.210 0.000 1.347 129 I CB -0.500 37.378 38.000 -0.204 0.000 1.044 129 I HN 0.400 nan 8.210 nan 0.000 0.408 130 R N 1.440 121.642 120.500 -0.497 0.000 2.092 130 R HA -0.134 4.206 4.340 0.000 0.000 0.231 130 R C 2.083 178.245 176.300 -0.230 0.000 1.119 130 R CA 1.389 57.220 56.100 -0.449 0.000 0.970 130 R CB -0.641 29.266 30.300 -0.655 0.000 0.864 130 R HN 0.336 nan 8.270 nan 0.000 0.440 131 L N 0.706 121.816 121.223 -0.187 0.000 2.095 131 L HA -0.036 4.304 4.340 0.000 0.000 0.204 131 L C 2.574 179.391 176.870 -0.089 0.000 1.080 131 L CA 0.513 55.286 54.840 -0.112 0.000 0.759 131 L CB -0.308 41.698 42.059 -0.088 0.000 0.914 131 L HN 0.068 nan 8.230 nan 0.000 0.439 132 V N 0.107 119.966 119.914 -0.092 0.000 2.626 132 V HA -0.216 3.904 4.120 0.000 0.000 0.252 132 V C 2.592 178.648 176.094 -0.063 0.000 1.067 132 V CA 1.594 63.855 62.300 -0.066 0.000 1.081 132 V CB -0.039 31.748 31.823 -0.058 0.000 0.686 132 V HN 0.431 nan 8.190 nan 0.000 0.468 133 A N -0.033 122.738 122.820 -0.082 0.000 1.972 133 A HA -0.068 4.252 4.320 0.000 0.000 0.219 133 A C 2.323 179.876 177.584 -0.051 0.000 1.169 133 A CA 1.785 53.782 52.037 -0.067 0.000 0.635 133 A CB -1.148 17.803 19.000 -0.082 0.000 0.810 133 A HN 0.613 nan 8.150 nan 0.000 0.446 134 G N -0.606 108.160 108.800 -0.055 0.000 2.422 134 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 134 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 134 G C 1.388 176.270 174.900 -0.030 0.000 1.140 134 G CA 0.907 45.983 45.100 -0.040 0.000 0.775 134 G HN 0.511 nan 8.290 nan 0.000 0.545 135 E N 0.205 120.386 120.200 -0.031 0.000 2.112 135 E HA 0.044 4.394 4.350 0.000 0.000 0.190 135 E C 2.549 179.139 176.600 -0.017 0.000 0.979 135 E CA 0.462 56.849 56.400 -0.021 0.000 0.814 135 E CB -0.274 29.415 29.700 -0.018 0.000 0.762 135 E HN 0.459 nan 8.360 nan 0.000 0.460 136 M N 0.256 119.843 119.600 -0.021 0.000 2.296 136 M HA -0.015 4.465 4.480 0.000 0.000 0.265 136 M C 2.219 178.510 176.300 -0.016 0.000 1.064 136 M CA 1.325 56.614 55.300 -0.018 0.000 1.109 136 M CB -0.303 32.284 32.600 -0.023 0.000 1.396 136 M HN 0.096 nan 8.290 nan 0.000 0.430 137 G N -0.109 108.680 108.800 -0.018 0.000 2.448 137 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 137 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 137 G C 1.566 176.460 174.900 -0.010 0.000 1.127 137 G CA 1.210 46.301 45.100 -0.015 0.000 0.766 137 G HN 0.565 nan 8.290 nan 0.000 0.552 138 Q N 0.289 120.083 119.800 -0.010 0.000 2.436 138 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 138 Q C 1.194 177.191 176.000 -0.004 0.000 0.965 138 Q CA 0.543 56.343 55.803 -0.006 0.000 0.910 138 Q CB -0.509 28.226 28.738 -0.006 0.000 0.980 138 Q HN 0.529 nan 8.270 nan 0.000 0.491 139 N N 1.218 119.915 118.700 -0.004 0.000 2.530 139 N HA 0.422 5.162 4.740 0.000 0.000 0.273 139 N C -0.148 175.360 175.510 -0.002 0.000 1.173 139 N CA 0.580 53.628 53.050 -0.002 0.000 0.967 139 N CB 0.806 39.291 38.487 -0.003 0.000 1.109 139 N HN 0.670 nan 8.380 nan 0.000 0.453 140 E N 1.667 121.867 120.200 -0.001 0.000 2.360 140 E HA 0.229 4.580 4.350 0.000 0.000 0.269 140 E C -2.302 174.298 176.600 -0.001 0.000 1.022 140 E CA -1.501 54.899 56.400 -0.000 0.000 0.887 140 E CB -0.655 29.046 29.700 0.001 0.000 0.990 140 E HN 0.330 nan 8.360 nan 0.000 0.426 141 P HA 0.104 nan 4.420 nan 0.000 0.267 141 P C -0.461 176.840 177.300 0.001 0.000 1.200 141 P CA -0.100 63.000 63.100 0.000 0.000 0.772 141 P CB 0.662 32.362 31.700 0.002 0.000 0.855 142 D N 0.983 121.384 120.400 0.001 0.000 2.398 142 D HA 0.099 4.739 4.640 0.000 0.000 0.264 142 D C 1.636 177.938 176.300 0.004 0.000 1.263 142 D CA 0.053 54.054 54.000 0.001 0.000 1.037 142 D CB -0.768 40.032 40.800 0.000 0.000 1.101 142 D HN 0.319 nan 8.370 nan 0.000 0.551 143 Q N -0.827 118.975 119.800 0.004 0.000 2.181 143 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 143 Q C 2.023 178.028 176.000 0.008 0.000 0.980 143 Q CA 2.059 57.865 55.803 0.005 0.000 0.862 143 Q CB -1.333 27.407 28.738 0.003 0.000 0.905 143 Q HN 0.753 nan 8.270 nan 0.000 0.429 144 G N -1.841 106.965 108.800 0.011 0.000 3.284 144 G HA2 0.418 4.378 3.960 0.000 0.000 0.236 144 G HA3 0.418 4.378 3.960 0.000 0.000 0.236 144 G C 1.219 176.131 174.900 0.020 0.000 1.158 144 G CA 0.466 45.578 45.100 0.019 0.000 0.774 144 G HN 1.565 nan 8.290 nan 0.000 0.545 145 G N -0.588 108.219 108.800 0.013 0.000 2.168 145 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 145 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 145 G C 0.315 175.219 174.900 0.007 0.000 0.977 145 G CA 0.526 45.632 45.100 0.010 0.000 0.659 145 G HN 0.747 nan 8.290 nan 0.000 0.533 146 Q N -0.415 119.389 119.800 0.006 0.000 2.286 146 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 146 Q C 1.437 177.435 176.000 -0.003 0.000 0.941 146 Q CA -0.592 55.212 55.803 0.001 0.000 0.912 146 Q CB 0.438 29.178 28.738 0.002 0.000 1.192 146 Q HN 0.417 nan 8.270 nan 0.000 0.410 147 R N 1.896 122.391 120.500 -0.007 0.000 2.307 147 R HA 0.295 4.635 4.340 0.000 0.000 0.200 147 R C -0.006 176.286 176.300 -0.013 0.000 0.893 147 R CA 0.443 56.537 56.100 -0.009 0.000 1.042 147 R CB 1.232 31.527 30.300 -0.010 0.000 1.059 147 R HN 0.783 nan 8.270 nan 0.000 0.530 148 G N -0.309 108.482 108.800 -0.016 0.000 2.328 148 G HA2 0.309 4.269 3.960 0.000 0.000 0.295 148 G HA3 0.309 4.269 3.960 0.000 0.000 0.295 148 G C -1.855 173.031 174.900 -0.023 0.000 1.413 148 G CA -0.669 44.419 45.100 -0.020 0.000 0.817 148 G HN -0.096 nan 8.290 nan 0.000 0.546 149 V N 0.664 120.562 119.914 -0.027 0.000 2.638 149 V HA 0.611 4.731 4.120 0.000 0.000 0.306 149 V C -0.276 175.800 176.094 -0.031 0.000 1.052 149 V CA -0.586 61.697 62.300 -0.030 0.000 0.885 149 V CB 1.645 33.449 31.823 -0.033 0.000 0.999 149 V HN 0.668 nan 8.190 nan 0.000 0.424 150 I N 5.610 126.163 120.570 -0.030 0.000 2.406 150 I HA 0.543 4.713 4.170 0.000 0.000 0.290 150 I C -0.820 175.284 176.117 -0.022 0.000 0.999 150 I CA -0.404 60.880 61.300 -0.027 0.000 1.124 150 I CB 1.800 39.782 38.000 -0.029 0.000 1.289 150 I HN 0.431 nan 8.210 nan 0.000 0.441 151 I N 6.080 126.640 120.570 -0.017 0.000 2.418 151 I HA 0.338 4.508 4.170 0.000 0.000 0.287 151 I C -0.634 175.492 176.117 0.015 0.000 1.008 151 I CA -0.503 60.790 61.300 -0.012 0.000 1.104 151 I CB 1.643 39.622 38.000 -0.035 0.000 1.264 151 I HN 0.588 nan 8.210 nan 0.000 0.438 152 N N 3.146 121.859 118.700 0.022 0.000 2.477 152 N HA 0.570 5.310 4.740 0.000 0.000 0.284 152 N C -0.970 174.576 175.510 0.061 0.000 1.182 152 N CA -0.714 52.356 53.050 0.033 0.000 0.949 152 N CB 1.512 40.009 38.487 0.018 0.000 1.204 152 N HN 0.403 nan 8.380 nan 0.000 0.526 153 T N 0.558 115.142 114.554 0.050 0.000 2.809 153 T HA 0.585 4.935 4.350 0.000 0.000 0.296 153 T C 0.149 174.841 174.700 -0.013 0.000 1.015 153 T CA -0.590 61.542 62.100 0.053 0.000 0.954 153 T CB 1.186 70.064 68.868 0.016 0.000 0.950 153 T HN 0.602 nan 8.240 nan 0.000 0.450 154 A N 2.916 125.728 122.820 -0.013 0.000 3.748 154 A HA 0.953 5.273 4.320 0.000 0.000 0.180 154 A C 0.539 178.075 177.584 -0.081 0.000 1.758 154 A CA -0.375 51.610 52.037 -0.087 0.000 1.736 154 A CB 0.172 19.117 19.000 -0.092 0.000 1.559 154 A HN 0.876 nan 8.150 nan 0.000 0.575 155 S N -3.149 112.508 115.700 -0.072 0.000 2.614 155 S HA 0.263 4.733 4.470 0.000 0.000 0.280 155 S C 0.325 174.948 174.600 0.039 0.000 1.111 155 S CA 0.106 58.318 58.200 0.020 0.000 0.847 155 S CB 0.650 63.877 63.200 0.044 0.000 1.079 155 S HN 1.874 nan 8.310 nan 0.000 0.452 156 V N 2.113 122.122 119.914 0.159 0.000 2.867 156 V HA 0.167 4.287 4.120 0.000 0.000 0.260 156 V C 2.404 178.586 176.094 0.147 0.000 1.099 156 V CA 2.105 64.549 62.300 0.241 0.000 1.122 156 V CB -1.654 30.317 31.823 0.247 0.000 0.708 156 V HN 1.227 nan 8.190 nan 0.000 0.490 157 A N 0.765 123.644 122.820 0.098 0.000 2.076 157 A HA 0.021 4.341 4.320 0.000 0.000 0.220 157 A C 2.451 179.988 177.584 -0.078 0.000 1.160 157 A CA 1.981 54.063 52.037 0.075 0.000 0.653 157 A CB -0.846 18.276 19.000 0.203 0.000 0.801 157 A HN 1.038 nan 8.150 nan 0.000 0.455 158 A N -1.453 121.192 122.820 -0.292 0.000 2.019 158 A HA 0.068 4.389 4.320 0.000 0.000 0.219 158 A C 1.776 179.038 177.584 -0.536 0.000 1.164 158 A CA 1.485 53.191 52.037 -0.552 0.000 0.644 158 A CB -0.530 17.904 19.000 -0.944 0.000 0.805 158 A HN 0.581 nan 8.150 nan 0.000 0.449 159 F N -1.559 118.410 119.950 0.032 0.000 2.637 159 F HA 0.229 4.756 4.527 0.000 0.000 0.284 159 F C 0.576 176.401 175.800 0.041 0.000 1.105 159 F CA 0.101 58.121 58.000 0.033 0.000 1.356 159 F CB 0.495 39.515 39.000 0.033 0.000 1.096 159 F HN 0.057 nan 8.300 nan 0.000 0.616 160 E N 0.501 120.825 120.200 0.206 0.000 4.052 160 E HA 0.252 4.602 4.350 0.000 0.000 0.219 160 E C 0.180 176.849 176.600 0.115 0.000 1.166 160 E CA -0.326 56.162 56.400 0.146 0.000 1.338 160 E CB 0.776 30.560 29.700 0.139 0.000 1.212 160 E HN 0.170 nan 8.360 nan 0.000 0.432 161 G N 1.219 110.077 108.800 0.096 0.000 2.265 161 G HA2 -0.057 3.903 3.960 0.000 0.000 0.240 161 G HA3 -0.057 3.903 3.960 0.000 0.000 0.240 161 G C 0.058 175.018 174.900 0.099 0.000 1.270 161 G CA -0.115 45.045 45.100 0.101 0.000 0.901 161 G HN 0.192 nan 8.290 nan 0.000 0.507 162 Q N 0.178 120.040 119.800 0.103 0.000 2.318 162 Q HA 0.281 4.621 4.340 0.000 0.000 0.222 162 Q C 0.288 176.339 176.000 0.084 0.000 1.003 162 Q CA -0.887 54.969 55.803 0.089 0.000 0.936 162 Q CB 1.500 30.289 28.738 0.085 0.000 1.204 162 Q HN 0.344 nan 8.270 nan 0.000 0.524 163 V N 1.125 121.082 119.914 0.072 0.000 2.617 163 V HA 0.053 4.173 4.120 0.000 0.000 0.304 163 V C 1.267 177.401 176.094 0.066 0.000 1.040 163 V CA 1.970 64.310 62.300 0.066 0.000 1.149 163 V CB 0.005 31.858 31.823 0.050 0.000 0.914 163 V HN 1.127 nan 8.190 nan 0.000 0.487 164 G N 3.754 112.603 108.800 0.081 0.000 2.195 164 G HA2 -0.255 3.706 3.960 0.000 0.000 0.246 164 G HA3 -0.255 3.706 3.960 0.000 0.000 0.246 164 G C 0.534 175.502 174.900 0.114 0.000 0.984 164 G CA 0.405 45.555 45.100 0.083 0.000 0.633 164 G HN 0.660 nan 8.290 nan 0.000 0.525 165 Q N -0.126 119.750 119.800 0.127 0.000 2.204 165 Q HA 0.589 4.929 4.340 0.000 0.000 0.209 165 Q C 2.463 178.581 176.000 0.197 0.000 0.861 165 Q CA 0.464 56.364 55.803 0.162 0.000 0.971 165 Q CB 0.477 29.309 28.738 0.158 0.000 1.095 165 Q HN 0.645 nan 8.270 nan 0.000 0.486 166 A N 1.162 124.102 122.820 0.201 0.000 1.873 166 A HA -0.228 4.092 4.320 0.000 0.000 0.218 166 A C 2.224 179.951 177.584 0.238 0.000 1.193 166 A CA 1.979 54.135 52.037 0.199 0.000 0.629 166 A CB -0.603 18.503 19.000 0.177 0.000 0.826 166 A HN 0.445 nan 8.150 nan 0.000 0.447 167 A N -1.805 121.183 122.820 0.281 0.000 1.877 167 A HA -0.103 4.217 4.320 0.000 0.000 0.216 167 A C 2.174 179.729 177.584 -0.049 0.000 1.186 167 A CA 1.729 53.795 52.037 0.048 0.000 0.620 167 A CB -0.928 18.148 19.000 0.127 0.000 0.822 167 A HN 0.693 nan 8.150 nan 0.000 0.443 168 Y N 1.392 121.670 120.300 -0.036 0.000 2.128 168 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 168 Y C 2.833 178.697 175.900 -0.061 0.000 1.154 168 Y CA 1.774 59.842 58.100 -0.053 0.000 1.149 168 Y CB -0.477 37.977 38.460 -0.011 0.000 0.976 168 Y HN 0.310 nan 8.280 nan 0.000 0.505 169 S N -0.004 115.722 115.700 0.043 0.000 2.382 169 S HA -0.220 4.250 4.470 0.000 0.000 0.228 169 S C 2.266 176.797 174.600 -0.115 0.000 1.027 169 S CA 1.012 59.181 58.200 -0.052 0.000 0.991 169 S CB -0.793 62.431 63.200 0.039 0.000 0.823 169 S HN 0.628 nan 8.310 nan 0.000 0.469 170 A N 1.731 124.510 122.820 -0.069 0.000 1.902 170 A HA -0.121 4.200 4.320 0.000 0.000 0.217 170 A C 2.388 179.870 177.584 -0.169 0.000 1.181 170 A CA 2.072 54.066 52.037 -0.071 0.000 0.623 170 A CB -1.015 17.988 19.000 0.006 0.000 0.818 170 A HN 0.629 nan 8.150 nan 0.000 0.443 171 S N -0.513 115.035 115.700 -0.253 0.000 2.383 171 S HA -0.123 4.347 4.470 0.000 0.000 0.227 171 S C 1.785 176.227 174.600 -0.264 0.000 1.026 171 S CA 1.361 59.406 58.200 -0.258 0.000 0.981 171 S CB -0.197 62.839 63.200 -0.274 0.000 0.818 171 S HN 0.431 nan 8.310 nan 0.000 0.472 172 K N 1.231 121.420 120.400 -0.352 0.000 2.243 172 K HA 0.211 4.531 4.320 0.000 0.000 0.201 172 K C 2.319 178.755 176.600 -0.272 0.000 1.051 172 K CA 0.994 57.077 56.287 -0.339 0.000 0.970 172 K CB -1.215 31.012 32.500 -0.454 0.000 0.755 172 K HN 0.522 nan 8.250 nan 0.000 0.465 173 G N 1.081 109.732 108.800 -0.248 0.000 2.422 173 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 173 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 173 G C 1.651 176.465 174.900 -0.142 0.000 1.140 173 G CA 0.998 45.971 45.100 -0.211 0.000 0.775 173 G HN 0.393 nan 8.290 nan 0.000 0.545 174 G N 1.296 110.019 108.800 -0.128 0.000 2.421 174 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 174 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 174 G C 1.676 176.526 174.900 -0.083 0.000 1.171 174 G CA 0.899 45.941 45.100 -0.097 0.000 0.775 174 G HN 0.311 nan 8.290 nan 0.000 0.543 175 I N 0.853 121.364 120.570 -0.099 0.000 2.127 175 I HA -0.146 4.024 4.170 0.000 0.000 0.241 175 I C 2.973 179.060 176.117 -0.050 0.000 1.075 175 I CA 0.849 62.110 61.300 -0.065 0.000 1.334 175 I CB -1.294 36.657 38.000 -0.082 0.000 1.040 175 I HN 0.033 nan 8.210 nan 0.000 0.405 176 V N 1.468 121.332 119.914 -0.084 0.000 2.255 176 V HA -0.246 3.874 4.120 0.000 0.000 0.247 176 V C 2.753 178.839 176.094 -0.012 0.000 1.051 176 V CA 2.261 64.533 62.300 -0.046 0.000 1.018 176 V CB -1.494 30.263 31.823 -0.109 0.000 0.641 176 V HN 0.544 nan 8.190 nan 0.000 0.445 177 G N 0.451 109.233 108.800 -0.031 0.000 2.476 177 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 177 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 177 G C 1.499 176.395 174.900 -0.008 0.000 1.164 177 G CA 1.397 46.488 45.100 -0.015 0.000 0.768 177 G HN 0.640 nan 8.290 nan 0.000 0.560 178 M N -0.015 119.578 119.600 -0.011 0.000 2.618 178 M HA 0.248 4.728 4.480 0.000 0.000 0.240 178 M C 1.898 178.215 176.300 0.028 0.000 1.123 178 M CA 1.188 56.492 55.300 0.005 0.000 1.060 178 M CB -0.400 32.202 32.600 0.004 0.000 1.535 178 M HN -0.049 nan 8.290 nan 0.000 0.507 179 T N 2.255 116.822 114.554 0.022 0.000 2.684 179 T HA -0.132 4.218 4.350 0.000 0.000 0.267 179 T C 1.683 176.394 174.700 0.018 0.000 1.036 179 T CA 1.820 63.934 62.100 0.023 0.000 1.148 179 T CB -0.222 68.659 68.868 0.023 0.000 0.863 179 T HN 0.417 nan 8.240 nan 0.000 0.436 180 L N 2.403 123.635 121.223 0.014 0.000 2.023 180 L HA 0.069 4.409 4.340 0.000 0.000 0.205 180 L C -0.838 176.037 176.870 0.008 0.000 1.073 180 L CA 1.693 56.537 54.840 0.006 0.000 0.745 180 L CB -1.341 40.721 42.059 0.005 0.000 0.900 180 L HN 0.092 nan 8.230 nan 0.000 0.435 181 P HA -0.205 nan 4.420 nan 0.000 0.216 181 P C 2.086 179.404 177.300 0.030 0.000 1.153 181 P CA 1.935 65.046 63.100 0.017 0.000 0.858 181 P CB -0.078 31.631 31.700 0.016 0.000 0.789 182 I N -0.174 120.424 120.570 0.045 0.000 2.252 182 I HA -0.197 3.973 4.170 0.000 0.000 0.245 182 I C 2.643 178.774 176.117 0.023 0.000 1.102 182 I CA 1.302 62.636 61.300 0.057 0.000 1.385 182 I CB -0.959 37.092 38.000 0.085 0.000 1.064 182 I HN -0.098 nan 8.210 nan 0.000 0.414 183 A N 1.265 124.091 122.820 0.009 0.000 1.892 183 A HA -0.256 4.064 4.320 0.000 0.000 0.218 183 A C 2.392 179.969 177.584 -0.011 0.000 1.188 183 A CA 1.887 53.918 52.037 -0.010 0.000 0.631 183 A CB -0.658 18.330 19.000 -0.021 0.000 0.822 183 A HN 0.352 nan 8.150 nan 0.000 0.447 184 R N -0.693 119.803 120.500 -0.005 0.000 2.092 184 R HA -0.088 4.252 4.340 0.000 0.000 0.231 184 R C 1.723 178.024 176.300 0.000 0.000 1.119 184 R CA 1.234 57.331 56.100 -0.006 0.000 0.970 184 R CB -0.400 29.898 30.300 -0.003 0.000 0.864 184 R HN 0.456 nan 8.270 nan 0.000 0.440 185 D N 0.801 121.207 120.400 0.010 0.000 2.104 185 D HA -0.144 4.496 4.640 0.000 0.000 0.194 185 D C 1.651 177.955 176.300 0.006 0.000 0.994 185 D CA 1.289 55.298 54.000 0.015 0.000 0.830 185 D CB 0.012 40.832 40.800 0.033 0.000 0.959 185 D HN 0.194 nan 8.370 nan 0.000 0.452 186 L N -0.160 121.063 121.223 0.000 0.000 2.567 186 L HA 0.262 4.602 4.340 0.000 0.000 0.225 186 L C 2.232 179.095 176.870 -0.011 0.000 1.119 186 L CA 0.054 54.890 54.840 -0.008 0.000 0.871 186 L CB -0.100 41.951 42.059 -0.014 0.000 1.036 186 L HN -0.086 nan 8.230 nan 0.000 0.459 187 A N 1.658 124.470 122.820 -0.013 0.000 1.892 187 A HA -0.140 4.180 4.320 0.000 0.000 0.218 187 A C -0.070 177.508 177.584 -0.010 0.000 1.188 187 A CA 1.737 53.764 52.037 -0.017 0.000 0.631 187 A CB -1.739 17.249 19.000 -0.020 0.000 0.822 187 A HN 0.297 nan 8.150 nan 0.000 0.447 188 P HA -0.031 nan 4.420 nan 0.000 0.234 188 P C 0.922 178.220 177.300 -0.003 0.000 1.167 188 P CA 0.856 63.954 63.100 -0.003 0.000 0.763 188 P CB -0.154 31.546 31.700 -0.001 0.000 0.835 189 I N -6.742 113.825 120.570 -0.006 0.000 4.025 189 I HA 0.531 4.701 4.170 0.000 0.000 0.336 189 I C 0.835 176.948 176.117 -0.007 0.000 1.390 189 I CA 0.030 61.327 61.300 -0.006 0.000 1.099 189 I CB -0.286 37.709 38.000 -0.008 0.000 1.049 189 I HN -0.034 nan 8.210 nan 0.000 0.394 190 G N 2.616 111.411 108.800 -0.008 0.000 2.149 190 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 190 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 190 G C -0.174 174.718 174.900 -0.013 0.000 1.018 190 G CA 0.064 45.159 45.100 -0.008 0.000 0.728 190 G HN 0.484 nan 8.290 nan 0.000 0.508 191 I N 0.816 121.375 120.570 -0.017 0.000 2.330 191 I HA 0.384 4.554 4.170 0.000 0.000 0.289 191 I C 0.948 177.050 176.117 -0.026 0.000 1.001 191 I CA -0.852 60.435 61.300 -0.021 0.000 1.193 191 I CB 1.057 39.042 38.000 -0.023 0.000 1.345 191 I HN 0.025 nan 8.210 nan 0.000 0.461 192 R N 4.724 125.208 120.500 -0.028 0.000 2.490 192 R HA 0.578 4.919 4.340 0.000 0.000 0.278 192 R C -0.944 175.337 176.300 -0.031 0.000 1.069 192 R CA -0.570 55.508 56.100 -0.035 0.000 1.080 192 R CB 1.476 31.753 30.300 -0.038 0.000 1.030 192 R HN 0.341 nan 8.270 nan 0.000 0.491 193 V N 4.350 124.246 119.914 -0.030 0.000 2.483 193 V HA 0.429 4.549 4.120 0.000 0.000 0.297 193 V C -0.180 175.901 176.094 -0.021 0.000 1.027 193 V CA -0.664 61.623 62.300 -0.021 0.000 0.855 193 V CB 1.582 33.399 31.823 -0.010 0.000 0.995 193 V HN 0.651 nan 8.190 nan 0.000 0.424 194 M N 2.779 122.368 119.600 -0.018 0.000 2.619 194 M HA 0.652 5.132 4.480 0.000 0.000 0.297 194 M C -0.569 175.730 176.300 -0.002 0.000 1.229 194 M CA -0.304 54.987 55.300 -0.015 0.000 0.860 194 M CB 2.685 35.268 32.600 -0.028 0.000 1.741 194 M HN 0.612 nan 8.290 nan 0.000 0.462 195 T N 2.125 116.685 114.554 0.010 0.000 2.952 195 T HA 0.721 5.071 4.350 0.000 0.000 0.305 195 T C -0.657 174.068 174.700 0.043 0.000 1.064 195 T CA -0.452 61.664 62.100 0.028 0.000 1.008 195 T CB 1.804 70.693 68.868 0.035 0.000 1.078 195 T HN 0.465 nan 8.240 nan 0.000 0.459 196 I N 2.140 122.746 120.570 0.060 0.000 2.404 196 I HA 0.649 4.819 4.170 0.000 0.000 0.293 196 I C 0.159 176.353 176.117 0.129 0.000 0.992 196 I CA -1.023 60.329 61.300 0.086 0.000 1.149 196 I CB 1.648 39.684 38.000 0.061 0.000 1.315 196 I HN 0.701 nan 8.210 nan 0.000 0.446 197 A N 8.102 131.014 122.820 0.153 0.000 2.511 197 A HA 0.666 4.986 4.320 0.000 0.000 0.340 197 A C -2.610 175.090 177.584 0.194 0.000 1.396 197 A CA -1.550 50.589 52.037 0.168 0.000 0.887 197 A CB -0.240 18.915 19.000 0.259 0.000 1.145 197 A HN 0.320 nan 8.150 nan 0.000 0.497 198 P HA 0.285 nan 4.420 nan 0.000 0.275 198 P C 1.006 178.483 177.300 0.295 0.000 1.228 198 P CA 0.125 63.368 63.100 0.239 0.000 0.786 198 P CB 1.395 33.085 31.700 -0.016 0.000 0.927 199 G N 2.239 111.269 108.800 0.383 0.000 2.535 199 G HA2 0.211 4.171 3.960 0.000 0.000 0.210 199 G HA3 0.211 4.171 3.960 0.000 0.000 0.210 199 G C -0.507 174.546 174.900 0.254 0.000 1.593 199 G CA -0.061 45.187 45.100 0.247 0.000 0.948 199 G HN 0.418 nan 8.290 nan 0.000 0.476 200 L N 0.112 121.438 121.223 0.173 0.000 2.349 200 L HA 0.596 4.936 4.340 0.000 0.000 0.278 200 L C -1.531 175.352 176.870 0.021 0.000 0.996 200 L CA -0.534 54.373 54.840 0.111 0.000 0.825 200 L CB 2.142 44.200 42.059 -0.001 0.000 1.243 200 L HN 0.117 nan 8.230 nan 0.000 0.412 201 F N 0.056 120.001 119.950 -0.008 0.000 2.565 201 F HA 0.523 5.051 4.527 0.000 0.000 0.313 201 F C 0.862 176.649 175.800 -0.022 0.000 1.091 201 F CA -0.796 57.197 58.000 -0.012 0.000 0.915 201 F CB 2.204 41.195 39.000 -0.015 0.000 1.208 201 F HN 0.436 nan 8.300 nan 0.000 0.453 202 G N 1.835 110.701 108.800 0.110 0.000 2.690 202 G HA2 0.438 4.398 3.960 0.000 0.000 0.294 202 G HA3 0.438 4.398 3.960 0.000 0.000 0.294 202 G C -0.180 174.767 174.900 0.078 0.000 0.793 202 G CA 0.128 45.265 45.100 0.061 0.000 1.818 202 G HN 0.698 nan 8.290 nan 0.000 0.515 203 T N -0.455 114.137 114.554 0.062 0.000 2.864 203 T HA 0.590 4.940 4.350 0.000 0.000 0.289 203 T C -2.087 172.620 174.700 0.012 0.000 1.082 203 T CA -1.646 60.474 62.100 0.033 0.000 1.009 203 T CB 2.410 71.287 68.868 0.016 0.000 1.234 203 T HN -0.074 nan 8.240 nan 0.000 0.526 204 P HA 0.060 nan 4.420 nan 0.000 0.228 204 P C 1.508 178.801 177.300 -0.012 0.000 1.151 204 P CA 0.073 63.169 63.100 -0.006 0.000 0.770 204 P CB -0.043 31.652 31.700 -0.010 0.000 0.786 205 L N -0.629 120.586 121.223 -0.014 0.000 2.043 205 L HA -0.163 4.177 4.340 0.000 0.000 0.212 205 L C 1.832 178.683 176.870 -0.031 0.000 1.075 205 L CA 1.895 56.720 54.840 -0.025 0.000 0.752 205 L CB -0.909 41.133 42.059 -0.027 0.000 0.891 205 L HN -0.042 nan 8.230 nan 0.000 0.432 206 L N -2.002 119.211 121.223 -0.017 0.000 2.558 206 L HA -0.025 4.315 4.340 0.000 0.000 0.225 206 L C 2.081 178.943 176.870 -0.012 0.000 1.128 206 L CA 0.356 55.186 54.840 -0.016 0.000 0.868 206 L CB -0.853 41.206 42.059 -0.001 0.000 1.006 206 L HN 0.197 nan 8.230 nan 0.000 0.454 207 T N 0.211 114.758 114.554 -0.012 0.000 2.684 207 T HA -0.180 4.171 4.350 0.000 0.000 0.267 207 T C 1.982 176.675 174.700 -0.012 0.000 1.036 207 T CA 2.017 64.112 62.100 -0.010 0.000 1.148 207 T CB -0.142 68.720 68.868 -0.009 0.000 0.863 207 T HN 0.541 nan 8.240 nan 0.000 0.436 208 S N 0.764 116.454 115.700 -0.017 0.000 2.595 208 S HA 0.124 4.594 4.470 0.000 0.000 0.235 208 S C 0.613 175.202 174.600 -0.018 0.000 0.974 208 S CA 0.060 58.249 58.200 -0.018 0.000 0.942 208 S CB -0.791 62.395 63.200 -0.023 0.000 0.766 208 S HN 0.368 nan 8.310 nan 0.000 0.536 209 L N 1.494 122.709 121.223 -0.015 0.000 2.399 209 L HA 0.455 4.795 4.340 0.000 0.000 0.266 209 L C -2.347 174.521 176.870 -0.003 0.000 1.114 209 L CA -2.653 52.181 54.840 -0.009 0.000 0.804 209 L CB 0.040 42.097 42.059 -0.004 0.000 1.146 209 L HN -0.054 nan 8.230 nan 0.000 0.451 210 P HA -0.016 nan 4.420 nan 0.000 0.268 210 P C 0.238 177.544 177.300 0.010 0.000 1.204 210 P CA -0.175 62.926 63.100 0.001 0.000 0.768 210 P CB 0.632 32.331 31.700 -0.002 0.000 0.842 211 E N 3.767 123.972 120.200 0.009 0.000 2.187 211 E HA -0.324 4.026 4.350 0.000 0.000 0.199 211 E C 1.910 178.526 176.600 0.027 0.000 1.004 211 E CA 2.689 59.098 56.400 0.014 0.000 0.813 211 E CB -0.709 28.996 29.700 0.009 0.000 0.736 211 E HN 0.328 nan 8.360 nan 0.000 0.468 212 K N 0.829 121.245 120.400 0.026 0.000 2.002 212 K HA -0.041 4.279 4.320 0.000 0.000 0.209 212 K C 2.407 179.056 176.600 0.081 0.000 1.048 212 K CA 1.660 57.972 56.287 0.042 0.000 0.930 212 K CB -1.342 31.168 32.500 0.017 0.000 0.714 212 K HN 0.118 nan 8.250 nan 0.000 0.438 213 V N 1.047 121.001 119.914 0.067 0.000 2.250 213 V HA -0.337 3.783 4.120 0.000 0.000 0.250 213 V C 2.673 178.846 176.094 0.131 0.000 1.060 213 V CA 2.516 64.882 62.300 0.110 0.000 1.030 213 V CB -0.637 31.223 31.823 0.062 0.000 0.643 213 V HN 0.657 nan 8.190 nan 0.000 0.445 214 R N 0.382 120.923 120.500 0.069 0.000 2.097 214 R HA -0.212 4.128 4.340 0.000 0.000 0.236 214 R C 2.284 178.608 176.300 0.041 0.000 1.135 214 R CA 2.305 58.431 56.100 0.043 0.000 0.934 214 R CB -0.349 29.964 30.300 0.021 0.000 0.846 214 R HN 0.603 nan 8.270 nan 0.000 0.431 215 N N -0.121 118.612 118.700 0.055 0.000 2.166 215 N HA -0.188 4.553 4.740 0.000 0.000 0.186 215 N C 1.473 177.023 175.510 0.067 0.000 1.019 215 N CA 1.139 54.216 53.050 0.044 0.000 0.856 215 N CB -0.488 38.029 38.487 0.049 0.000 0.993 215 N HN 0.220 nan 8.380 nan 0.000 0.426 216 F N 1.609 121.554 119.950 -0.008 0.000 2.186 216 F HA -0.002 4.525 4.527 0.000 0.000 0.299 216 F C 1.904 177.702 175.800 -0.004 0.000 1.090 216 F CA 0.840 58.837 58.000 -0.005 0.000 1.307 216 F CB -0.261 38.737 39.000 -0.003 0.000 1.019 216 F HN -0.097 nan 8.300 nan 0.000 0.489 217 L N 0.175 121.352 121.223 -0.077 0.000 2.017 217 L HA -0.171 4.170 4.340 0.000 0.000 0.208 217 L C 2.867 179.613 176.870 -0.206 0.000 1.073 217 L CA 1.353 56.089 54.840 -0.173 0.000 0.745 217 L CB -1.362 40.686 42.059 -0.018 0.000 0.894 217 L HN 0.195 nan 8.230 nan 0.000 0.432 218 A N 0.156 122.899 122.820 -0.129 0.000 1.917 218 A HA -0.270 4.051 4.320 0.000 0.000 0.219 218 A C 2.506 179.998 177.584 -0.154 0.000 1.182 218 A CA 2.259 54.222 52.037 -0.123 0.000 0.633 218 A CB -0.907 18.044 19.000 -0.083 0.000 0.819 218 A HN 0.545 nan 8.150 nan 0.000 0.448 219 S N -1.165 114.423 115.700 -0.188 0.000 2.474 219 S HA -0.107 4.363 4.470 0.000 0.000 0.235 219 S C 1.477 175.943 174.600 -0.223 0.000 0.997 219 S CA 1.102 59.196 58.200 -0.176 0.000 0.949 219 S CB -0.225 62.889 63.200 -0.143 0.000 0.766 219 S HN 0.587 nan 8.310 nan 0.000 0.517 220 Q N 0.960 120.570 119.800 -0.316 0.000 2.360 220 Q HA 0.279 4.619 4.340 0.000 0.000 0.202 220 Q C -0.122 175.796 176.000 -0.136 0.000 0.915 220 Q CA 0.021 55.673 55.803 -0.252 0.000 0.943 220 Q CB 0.346 28.877 28.738 -0.345 0.000 1.064 220 Q HN 0.456 nan 8.270 nan 0.000 0.511 221 V N 3.265 123.107 119.914 -0.122 0.000 2.479 221 V HA 0.002 4.122 4.120 0.000 0.000 0.281 221 V C -1.416 174.655 176.094 -0.038 0.000 1.031 221 V CA -0.676 61.574 62.300 -0.082 0.000 1.038 221 V CB 0.691 32.446 31.823 -0.114 0.000 0.981 221 V HN 0.080 nan 8.190 nan 0.000 0.478 222 P HA -0.067 nan 4.420 nan 0.000 0.213 222 P C -0.180 177.217 177.300 0.161 0.000 1.170 222 P CA 1.236 64.371 63.100 0.059 0.000 0.898 222 P CB 0.227 31.963 31.700 0.061 0.000 0.787 223 F N -1.313 118.614 119.950 -0.039 0.000 2.639 223 F HA 0.387 4.914 4.527 0.000 0.000 0.326 223 F C -2.891 172.884 175.800 -0.041 0.000 1.150 223 F CA -2.529 55.448 58.000 -0.038 0.000 1.057 223 F CB 1.086 40.069 39.000 -0.028 0.000 1.300 223 F HN -0.232 nan 8.300 nan 0.000 0.486 224 P HA 0.236 nan 4.420 nan 0.000 0.275 224 P C -0.914 176.161 177.300 -0.375 0.000 1.228 224 P CA -0.336 62.103 63.100 -1.103 0.000 0.786 224 P CB 1.253 32.376 31.700 -0.962 0.000 0.927 225 S N 3.213 118.807 115.700 -0.178 0.000 3.919 225 S HA 0.308 4.778 4.470 0.000 0.000 0.245 225 S C 0.484 175.014 174.600 -0.117 0.000 1.344 225 S CA -0.551 57.596 58.200 -0.089 0.000 0.896 225 S CB -0.884 62.311 63.200 -0.008 0.000 1.557 225 S HN 0.538 nan 8.310 nan 0.000 0.468 226 R N -0.057 120.347 120.500 -0.159 0.000 2.741 226 R HA 0.497 4.837 4.340 0.000 0.000 0.276 226 R C -1.456 174.731 176.300 -0.188 0.000 1.028 226 R CA -1.154 54.856 56.100 -0.151 0.000 0.865 226 R CB 0.422 30.632 30.300 -0.150 0.000 1.268 226 R HN 0.164 nan 8.270 nan 0.000 0.475 227 L N 1.142 122.263 121.223 -0.170 0.000 2.483 227 L HA 0.307 4.647 4.340 0.000 0.000 0.275 227 L C 1.133 177.788 176.870 -0.358 0.000 1.220 227 L CA 0.284 54.990 54.840 -0.222 0.000 0.833 227 L CB 0.292 42.270 42.059 -0.136 0.000 1.102 227 L HN 0.900 nan 8.230 nan 0.000 0.490 228 G N 0.367 108.751 108.800 -0.692 0.000 2.483 228 G HA2 0.088 4.048 3.960 0.000 0.000 0.248 228 G HA3 0.088 4.048 3.960 0.000 0.000 0.248 228 G C -0.669 173.902 174.900 -0.547 0.000 1.248 228 G CA -0.361 44.078 45.100 -1.102 0.000 0.838 228 G HN 0.664 nan 8.290 nan 0.000 0.566 229 D N 1.849 122.144 120.400 -0.175 0.000 2.249 229 D HA 0.244 4.884 4.640 0.000 0.000 0.246 229 D C -1.375 175.145 176.300 0.367 0.000 1.114 229 D CA -2.209 51.846 54.000 0.091 0.000 0.854 229 D CB 1.877 42.697 40.800 0.034 0.000 1.132 229 D HN -0.041 nan 8.370 nan 0.000 0.461 230 P HA -0.171 nan 4.420 nan 0.000 0.217 230 P C 0.942 178.389 177.300 0.245 0.000 1.148 230 P CA 1.754 65.025 63.100 0.284 0.000 0.834 230 P CB 0.173 31.959 31.700 0.142 0.000 0.783 231 A N -0.303 122.630 122.820 0.189 0.000 1.978 231 A HA -0.250 4.070 4.320 0.000 0.000 0.220 231 A C 2.102 179.803 177.584 0.196 0.000 1.170 231 A CA 1.699 53.831 52.037 0.158 0.000 0.636 231 A CB -1.092 17.969 19.000 0.103 0.000 0.810 231 A HN 0.227 nan 8.150 nan 0.000 0.448 232 E N -1.851 118.500 120.200 0.250 0.000 2.106 232 E HA -0.174 4.176 4.350 0.000 0.000 0.192 232 E C 1.780 178.566 176.600 0.310 0.000 0.984 232 E CA 1.219 57.776 56.400 0.261 0.000 0.806 232 E CB -0.289 29.565 29.700 0.255 0.000 0.750 232 E HN 0.811 nan 8.360 nan 0.000 0.458 233 Y N 1.383 121.794 120.300 0.184 0.000 2.128 233 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 233 Y C 2.246 178.157 175.900 0.019 0.000 1.154 233 Y CA 1.635 59.719 58.100 -0.028 0.000 1.149 233 Y CB -0.401 37.875 38.460 -0.306 0.000 0.976 233 Y HN 0.003 nan 8.280 nan 0.000 0.505 234 A N -0.436 122.466 122.820 0.137 0.000 1.883 234 A HA -0.314 4.006 4.320 0.000 0.000 0.217 234 A C 2.071 179.650 177.584 -0.009 0.000 1.186 234 A CA 2.123 54.189 52.037 0.048 0.000 0.624 234 A CB -1.511 17.557 19.000 0.113 0.000 0.822 234 A HN 0.787 nan 8.150 nan 0.000 0.444 235 H N -0.763 118.294 119.070 -0.022 0.000 2.319 235 H HA -0.154 4.402 4.556 0.000 0.000 0.297 235 H C 1.781 177.067 175.328 -0.070 0.000 1.097 235 H CA 2.013 58.044 56.048 -0.027 0.000 1.285 235 H CB -0.224 29.542 29.762 0.007 0.000 1.368 235 H HN 0.332 nan 8.280 nan 0.000 0.495 236 L N -0.096 121.091 121.223 -0.059 0.000 2.093 236 L HA -0.086 4.254 4.340 0.000 0.000 0.208 236 L C 2.322 179.041 176.870 -0.253 0.000 1.085 236 L CA 1.206 55.956 54.840 -0.149 0.000 0.755 236 L CB -0.719 41.276 42.059 -0.106 0.000 0.904 236 L HN 0.282 nan 8.230 nan 0.000 0.435 237 V N -0.117 119.596 119.914 -0.334 0.000 2.287 237 V HA -0.385 3.735 4.120 0.000 0.000 0.248 237 V C 2.616 178.594 176.094 -0.193 0.000 1.053 237 V CA 2.193 64.322 62.300 -0.285 0.000 1.027 237 V CB -0.746 30.904 31.823 -0.289 0.000 0.646 237 V HN 0.693 nan 8.190 nan 0.000 0.447 238 Q N -0.018 119.665 119.800 -0.195 0.000 2.050 238 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 238 Q C 2.215 178.101 176.000 -0.189 0.000 0.980 238 Q CA 2.152 57.852 55.803 -0.172 0.000 0.840 238 Q CB -0.353 28.281 28.738 -0.174 0.000 0.898 238 Q HN 0.618 nan 8.270 nan 0.000 0.424 239 A N 0.629 123.286 122.820 -0.272 0.000 1.933 239 A HA -0.158 4.162 4.320 0.000 0.000 0.218 239 A C 1.985 179.496 177.584 -0.122 0.000 1.175 239 A CA 1.401 53.309 52.037 -0.215 0.000 0.628 239 A CB -0.612 18.234 19.000 -0.255 0.000 0.814 239 A HN 0.524 nan 8.150 nan 0.000 0.444 240 I N -0.746 119.752 120.570 -0.120 0.000 2.353 240 I HA -0.193 3.977 4.170 0.000 0.000 0.248 240 I C 2.210 178.287 176.117 -0.066 0.000 1.119 240 I CA 0.985 62.236 61.300 -0.080 0.000 1.417 240 I CB -0.252 37.696 38.000 -0.087 0.000 1.078 240 I HN 0.278 nan 8.210 nan 0.000 0.421 241 I N 0.663 121.185 120.570 -0.080 0.000 2.226 241 I HA -0.271 3.899 4.170 0.000 0.000 0.245 241 I C 2.411 178.500 176.117 -0.047 0.000 1.100 241 I CA 1.532 62.796 61.300 -0.061 0.000 1.374 241 I CB -0.267 37.693 38.000 -0.067 0.000 1.057 241 I HN 0.225 nan 8.210 nan 0.000 0.413 242 E N 0.096 120.264 120.200 -0.055 0.000 2.152 242 E HA -0.119 4.231 4.350 0.000 0.000 0.192 242 E C 0.885 177.474 176.600 -0.019 0.000 0.983 242 E CA 0.300 56.676 56.400 -0.040 0.000 0.818 242 E CB -0.059 29.609 29.700 -0.053 0.000 0.758 242 E HN 0.297 nan 8.360 nan 0.000 0.467 243 N N 1.124 119.815 118.700 -0.014 0.000 2.420 243 N HA 0.040 4.780 4.740 0.000 0.000 0.249 243 N C -2.140 173.396 175.510 0.044 0.000 1.033 243 N CA -1.683 51.377 53.050 0.018 0.000 0.944 243 N CB 1.370 39.870 38.487 0.022 0.000 1.113 243 N HN -0.190 nan 8.380 nan 0.000 0.502 244 P HA -0.005 nan 4.420 nan 0.000 0.226 244 P C 0.514 177.912 177.300 0.162 0.000 1.153 244 P CA 0.840 63.995 63.100 0.091 0.000 0.777 244 P CB 0.027 31.784 31.700 0.094 0.000 0.794 245 F N -1.116 118.826 119.950 -0.015 0.000 2.664 245 F HA 0.255 4.782 4.527 0.000 0.000 0.303 245 F C 0.492 176.286 175.800 -0.010 0.000 1.092 245 F CA -0.315 57.679 58.000 -0.010 0.000 1.305 245 F CB 0.335 39.330 39.000 -0.008 0.000 1.054 245 F HN -0.299 nan 8.300 nan 0.000 0.565 246 L N 1.888 123.121 121.223 0.017 0.000 2.283 246 L HA 0.250 4.590 4.340 0.000 0.000 0.287 246 L C -0.566 176.254 176.870 -0.083 0.000 1.073 246 L CA -0.152 54.665 54.840 -0.037 0.000 0.822 246 L CB 0.280 42.334 42.059 -0.009 0.000 1.186 246 L HN 0.111 nan 8.230 nan 0.000 0.436 247 N N 1.518 120.145 118.700 -0.122 0.000 2.446 247 N HA 0.386 5.126 4.740 0.000 0.000 0.272 247 N C 0.167 175.623 175.510 -0.091 0.000 1.127 247 N CA 0.350 53.334 53.050 -0.109 0.000 0.896 247 N CB 2.079 40.477 38.487 -0.148 0.000 1.658 247 N HN 0.556 nan 8.380 nan 0.000 0.483 248 G N 1.063 109.830 108.800 -0.056 0.000 2.179 248 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 248 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 248 G C -0.093 174.796 174.900 -0.018 0.000 1.010 248 G CA 1.079 46.158 45.100 -0.035 0.000 0.736 248 G HN 0.821 nan 8.290 nan 0.000 0.513 249 E N -0.816 119.376 120.200 -0.013 0.000 2.336 249 E HA 0.714 5.064 4.350 0.000 0.000 0.267 249 E C -0.391 176.226 176.600 0.028 0.000 0.906 249 E CA -0.837 55.567 56.400 0.005 0.000 0.781 249 E CB 2.128 31.823 29.700 -0.008 0.000 1.261 249 E HN 0.403 nan 8.360 nan 0.000 0.436 250 V N 3.852 123.800 119.914 0.057 0.000 2.459 250 V HA 0.478 4.598 4.120 0.000 0.000 0.295 250 V C -0.212 175.932 176.094 0.083 0.000 1.029 250 V CA -0.617 61.740 62.300 0.095 0.000 0.874 250 V CB 1.246 33.182 31.823 0.189 0.000 0.985 250 V HN 0.633 nan 8.190 nan 0.000 0.438 251 I N 4.791 125.410 120.570 0.081 0.000 2.389 251 I HA 0.494 4.664 4.170 0.000 0.000 0.288 251 I C 0.151 176.330 176.117 0.103 0.000 0.999 251 I CA -0.651 60.690 61.300 0.068 0.000 1.129 251 I CB 1.692 39.717 38.000 0.041 0.000 1.288 251 I HN 0.494 nan 8.210 nan 0.000 0.444 252 R N 5.044 125.601 120.500 0.096 0.000 2.347 252 R HA 0.400 4.740 4.340 0.000 0.000 0.304 252 R C -0.817 175.561 176.300 0.130 0.000 1.072 252 R CA -0.583 55.594 56.100 0.129 0.000 0.980 252 R CB 0.962 31.315 30.300 0.088 0.000 0.986 252 R HN 0.345 nan 8.270 nan 0.000 0.448 253 L N 4.597 125.931 121.223 0.186 0.000 2.384 253 L HA 0.291 4.631 4.340 0.000 0.000 0.261 253 L C -0.964 176.069 176.870 0.272 0.000 1.024 253 L CA 0.013 54.990 54.840 0.228 0.000 0.899 253 L CB 0.925 43.156 42.059 0.286 0.000 1.243 253 L HN 0.731 nan 8.230 nan 0.000 0.449 254 D N 1.371 121.860 120.400 0.148 0.000 2.682 254 D HA 0.193 4.833 4.640 0.000 0.000 0.291 254 D C 0.955 177.262 176.300 0.012 0.000 1.585 254 D CA 0.285 54.344 54.000 0.099 0.000 0.845 254 D CB -0.285 40.588 40.800 0.123 0.000 1.323 254 D HN 0.599 nan 8.370 nan 0.000 0.438 255 G N 0.731 109.524 108.800 -0.011 0.000 2.187 255 G HA2 -0.017 3.943 3.960 0.000 0.000 0.261 255 G HA3 -0.017 3.943 3.960 0.000 0.000 0.261 255 G C 1.116 176.022 174.900 0.011 0.000 1.000 255 G CA 1.071 46.146 45.100 -0.041 0.000 0.718 255 G HN 1.538 nan 8.290 nan 0.000 0.519 256 A N -2.277 120.562 122.820 0.031 0.000 2.952 256 A HA -0.237 4.083 4.320 0.000 0.000 0.252 256 A C 0.909 178.511 177.584 0.029 0.000 1.323 256 A CA 1.574 53.633 52.037 0.037 0.000 0.957 256 A CB -1.957 17.073 19.000 0.050 0.000 1.130 256 A HN 2.002 nan 8.150 nan 0.000 0.799 257 I N 0.119 120.703 120.570 0.023 0.000 2.836 257 I HA 0.339 4.509 4.170 0.000 0.000 0.285 257 I C 0.365 176.504 176.117 0.037 0.000 1.174 257 I CA -0.233 61.078 61.300 0.019 0.000 1.405 257 I CB 0.334 38.337 38.000 0.004 0.000 1.385 257 I HN 0.345 nan 8.210 nan 0.000 0.594 258 R N 7.465 127.986 120.500 0.035 0.000 2.476 258 R HA 0.417 4.757 4.340 0.000 0.000 0.305 258 R C -1.100 175.233 176.300 0.054 0.000 0.965 258 R CA -0.916 55.215 56.100 0.051 0.000 0.867 258 R CB 1.739 32.064 30.300 0.042 0.000 1.176 258 R HN 0.535 nan 8.270 nan 0.000 0.447 259 M N 2.305 121.950 119.600 0.075 0.000 2.185 259 M HA 0.254 4.734 4.480 0.000 0.000 0.357 259 M C 0.562 176.906 176.300 0.075 0.000 1.260 259 M CA -0.574 54.770 55.300 0.073 0.000 1.124 259 M CB 0.473 33.126 32.600 0.089 0.000 1.600 259 M HN 0.193 nan 8.290 nan 0.000 0.467 260 Q N 2.672 122.517 119.800 0.075 0.000 2.249 260 Q HA 0.536 4.876 4.340 0.000 0.000 0.226 260 Q C -1.918 174.132 176.000 0.083 0.000 0.983 260 Q CA -1.665 54.185 55.803 0.078 0.000 0.930 260 Q CB -0.067 28.723 28.738 0.086 0.000 1.193 260 Q HN 0.407 nan 8.270 nan 0.000 0.508 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.142 63.100 0.070 0.000 0.800 261 P CB 0.000 31.735 31.700 0.057 0.000 0.726