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 1moe_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT MScRAGESVD IFGVGFLHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPVRFSGTG SRTDFTLIID PVEADDVATY YcQQTNEDPY DATA SEQUENCE TFGGGTKLEI KGGGSGGGGE VQLQQSGAEL VEPGASVKLS cTASGFNIKD DATA SEQUENCE TYMHWVKQRP EQGLEWIGRI DPANGNSKYV PKFQGKATIT ADTSSNTAYL DATA SEQUENCE QLTSLTSEDT AVYYcAPFGY YVSDYAMAYW GQGTSVTVSS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 1.342 121.918 120.570 0.011 0.000 2.330 2 I HA 0.266 4.436 4.170 -0.001 0.000 0.286 2 I C -0.255 175.872 176.117 0.016 0.000 1.025 2 I CA -0.787 60.522 61.300 0.014 0.000 1.197 2 I CB 1.246 39.253 38.000 0.013 0.000 1.358 2 I HN 0.004 nan 8.210 nan 0.000 0.467 3 V N 7.614 127.542 119.914 0.023 0.000 2.432 3 V HA 0.281 4.401 4.120 -0.001 0.000 0.271 3 V C 0.327 176.440 176.094 0.032 0.000 1.046 3 V CA -0.367 61.951 62.300 0.030 0.000 0.945 3 V CB 0.926 32.768 31.823 0.032 0.000 0.992 3 V HN 0.472 nan 8.190 nan 0.000 0.471 4 L N 4.564 125.807 121.223 0.033 0.000 2.309 4 L HA 0.636 4.976 4.340 -0.001 0.000 0.282 4 L C 0.058 176.958 176.870 0.051 0.000 1.036 4 L CA -0.232 54.626 54.840 0.029 0.000 0.806 4 L CB 1.835 43.889 42.059 -0.009 0.000 1.220 4 L HN 0.577 nan 8.230 nan 0.000 0.429 5 T N 2.123 116.713 114.554 0.059 0.000 2.864 5 T HA 0.310 4.660 4.350 -0.001 0.000 0.299 5 T C -0.384 174.366 174.700 0.084 0.000 1.011 5 T CA -0.663 61.479 62.100 0.069 0.000 0.975 5 T CB 1.455 70.361 68.868 0.064 0.000 0.962 5 T HN 0.449 nan 8.240 nan 0.000 0.448 6 Q N 1.883 121.736 119.800 0.087 0.000 2.227 6 Q HA 0.722 5.061 4.340 -0.001 0.000 0.245 6 Q C -0.200 175.862 176.000 0.104 0.000 0.926 6 Q CA -0.682 55.189 55.803 0.113 0.000 0.895 6 Q CB 1.677 30.478 28.738 0.105 0.000 1.230 6 Q HN 0.840 nan 8.270 nan 0.000 0.450 7 S N 0.068 115.841 115.700 0.123 0.000 2.543 7 S HA 0.536 5.006 4.470 -0.001 0.000 0.274 7 S C -2.894 171.761 174.600 0.092 0.000 1.149 7 S CA -1.213 57.043 58.200 0.092 0.000 0.866 7 S CB 1.866 65.111 63.200 0.076 0.000 1.111 7 S HN 0.360 nan 8.310 nan 0.000 0.457 8 P HA 0.345 nan 4.420 nan 0.000 0.277 8 P C 0.913 178.248 177.300 0.058 0.000 1.276 8 P CA -0.175 62.958 63.100 0.056 0.000 0.788 8 P CB 0.423 32.149 31.700 0.043 0.000 1.114 9 A N 0.237 123.085 122.820 0.047 0.000 2.015 9 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 9 A C 0.974 178.584 177.584 0.042 0.000 1.163 9 A CA 1.735 53.797 52.037 0.042 0.000 0.646 9 A CB -0.888 18.134 19.000 0.036 0.000 0.806 9 A HN 0.772 nan 8.150 nan 0.000 0.448 10 S N -2.067 113.660 115.700 0.045 0.000 2.597 10 S HA 0.584 5.053 4.470 -0.001 0.000 0.274 10 S C -0.954 173.672 174.600 0.044 0.000 1.132 10 S CA -0.320 57.909 58.200 0.048 0.000 0.835 10 S CB 0.507 63.732 63.200 0.042 0.000 1.092 10 S HN 1.287 nan 8.310 nan 0.000 0.457 11 L N -1.189 120.063 121.223 0.047 0.000 2.479 11 L HA 1.080 5.419 4.340 -0.001 0.000 0.255 11 L C -1.055 175.837 176.870 0.037 0.000 1.026 11 L CA -1.315 53.546 54.840 0.035 0.000 0.842 11 L CB 1.418 43.493 42.059 0.027 0.000 1.444 11 L HN 1.176 nan 8.230 nan 0.000 0.409 12 A N 1.366 124.201 122.820 0.026 0.000 2.371 12 A HA 0.899 5.219 4.320 -0.001 0.000 0.311 12 A C -1.098 176.495 177.584 0.015 0.000 1.068 12 A CA -0.609 51.444 52.037 0.025 0.000 0.744 12 A CB 1.959 20.973 19.000 0.023 0.000 1.239 12 A HN 0.594 nan 8.150 nan 0.000 0.435 13 V N 1.234 121.156 119.914 0.014 0.000 2.925 13 V HA 0.472 4.591 4.120 -0.001 0.000 0.311 13 V C 0.165 176.260 176.094 0.002 0.000 1.104 13 V CA -0.697 61.605 62.300 0.002 0.000 0.954 13 V CB 2.404 34.221 31.823 -0.010 0.000 1.022 13 V HN 0.964 nan 8.190 nan 0.000 0.427 14 S N 3.510 119.207 115.700 -0.004 0.000 2.580 14 S HA 0.548 5.018 4.470 -0.001 0.000 0.274 14 S C -0.052 174.543 174.600 -0.008 0.000 1.329 14 S CA -0.550 57.648 58.200 -0.003 0.000 1.036 14 S CB 0.616 63.813 63.200 -0.005 0.000 0.919 14 S HN 0.517 nan 8.310 nan 0.000 0.515 15 L N 2.057 123.277 121.223 -0.004 0.000 2.559 15 L HA 0.205 4.545 4.340 -0.001 0.000 0.282 15 L C 1.584 178.443 176.870 -0.018 0.000 1.232 15 L CA 0.756 55.591 54.840 -0.009 0.000 0.885 15 L CB -0.381 41.676 42.059 -0.002 0.000 1.131 15 L HN 1.100 nan 8.230 nan 0.000 0.498 16 G N 1.640 110.423 108.800 -0.028 0.000 2.179 16 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 16 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 16 G C 0.285 175.161 174.900 -0.040 0.000 0.977 16 G CA -0.056 45.024 45.100 -0.034 0.000 0.641 16 G HN 0.612 nan 8.290 nan 0.000 0.533 17 Q N -0.569 119.207 119.800 -0.040 0.000 2.185 17 Q HA 0.551 4.891 4.340 -0.001 0.000 0.225 17 Q C 0.513 176.477 176.000 -0.060 0.000 0.983 17 Q CA -0.858 54.919 55.803 -0.042 0.000 0.950 17 Q CB 1.196 29.915 28.738 -0.032 0.000 1.176 17 Q HN 0.344 nan 8.270 nan 0.000 0.510 18 R N -0.031 120.433 120.500 -0.060 0.000 2.357 18 R HA 0.521 4.860 4.340 -0.001 0.000 0.296 18 R C -1.426 174.827 176.300 -0.078 0.000 1.052 18 R CA 0.015 56.069 56.100 -0.077 0.000 0.988 18 R CB 0.696 30.955 30.300 -0.068 0.000 1.025 18 R HN 0.626 nan 8.270 nan 0.000 0.469 19 A N 2.470 125.227 122.820 -0.105 0.000 2.356 19 A HA 0.535 4.855 4.320 -0.001 0.000 0.310 19 A C -0.990 176.518 177.584 -0.127 0.000 1.075 19 A CA -0.628 51.347 52.037 -0.103 0.000 0.746 19 A CB 1.737 20.668 19.000 -0.116 0.000 1.221 19 A HN 0.784 nan 8.150 nan 0.000 0.443 20 T N 0.493 114.986 114.554 -0.101 0.000 2.991 20 T HA 0.681 5.031 4.350 -0.001 0.000 0.303 20 T C -0.498 174.159 174.700 -0.071 0.000 1.015 20 T CA -0.615 61.418 62.100 -0.111 0.000 1.007 20 T CB 0.918 69.736 68.868 -0.084 0.000 1.034 20 T HN 1.134 nan 8.240 nan 0.000 0.446 21 M N 1.386 120.935 119.600 -0.085 0.000 2.591 21 M HA 0.813 5.292 4.480 -0.001 0.000 0.306 21 M C -0.486 175.886 176.300 0.121 0.000 1.190 21 M CA -0.874 54.442 55.300 0.028 0.000 0.889 21 M CB 2.337 34.981 32.600 0.074 0.000 1.728 21 M HN 0.728 nan 8.290 nan 0.000 0.458 22 S N 0.971 116.798 115.700 0.211 0.000 2.689 22 S HA 0.828 5.298 4.470 -0.001 0.000 0.306 22 S C -0.938 173.893 174.600 0.386 0.000 1.104 22 S CA -0.659 57.726 58.200 0.308 0.000 0.973 22 S CB 2.065 65.374 63.200 0.181 0.000 1.121 22 S HN 1.101 nan 8.310 nan 0.000 0.523 23 c N 2.188 121.018 118.600 0.383 0.000 2.727 23 c HA 0.640 5.210 4.570 -0.001 0.000 0.369 23 c C -1.042 173.195 174.090 0.245 0.000 1.067 23 c CA -0.400 56.063 56.329 0.222 0.000 1.273 23 c CB -0.026 42.488 42.510 0.007 0.000 1.778 23 c HN 0.989 nan 8.230 nan 0.000 0.467 24 R N 4.135 124.734 120.500 0.166 0.000 2.445 24 R HA 0.727 5.066 4.340 -0.001 0.000 0.308 24 R C -0.176 176.196 176.300 0.121 0.000 0.961 24 R CA -0.266 55.928 56.100 0.157 0.000 0.862 24 R CB 2.017 32.380 30.300 0.104 0.000 1.144 24 R HN 0.840 nan 8.270 nan 0.000 0.447 25 A N 1.229 124.134 122.820 0.142 0.000 2.309 25 A HA 0.456 4.775 4.320 -0.001 0.000 0.298 25 A C 1.140 178.766 177.584 0.069 0.000 1.165 25 A CA -0.408 51.688 52.037 0.097 0.000 0.821 25 A CB 1.057 20.130 19.000 0.121 0.000 1.102 25 A HN 0.904 nan 8.150 nan 0.000 0.500 26 G N 0.463 109.293 108.800 0.049 0.000 2.744 26 G HA2 0.237 4.196 3.960 -0.001 0.000 0.211 26 G HA3 0.237 4.196 3.960 -0.001 0.000 0.211 26 G C 0.422 175.341 174.900 0.032 0.000 1.143 26 G CA 0.894 46.016 45.100 0.037 0.000 0.788 26 G HN 0.817 nan 8.290 nan 0.000 0.534 27 E N -0.441 119.782 120.200 0.039 0.000 2.372 27 E HA 0.416 4.765 4.350 -0.001 0.000 0.279 27 E C -0.815 175.814 176.600 0.048 0.000 0.946 27 E CA -0.717 55.703 56.400 0.033 0.000 0.769 27 E CB 1.405 31.119 29.700 0.024 0.000 1.230 27 E HN -0.038 nan 8.360 nan 0.000 0.442 28 S N 1.128 116.853 115.700 0.041 0.000 2.563 28 S HA 0.047 4.517 4.470 -0.001 0.000 0.284 28 S C 0.691 175.333 174.600 0.070 0.000 1.331 28 S CA 0.375 58.610 58.200 0.058 0.000 1.047 28 S CB 0.636 63.852 63.200 0.027 0.000 0.859 28 S HN 0.642 nan 8.310 nan 0.000 0.514 29 V N 1.161 121.143 119.914 0.112 0.000 3.253 29 V HA 0.446 4.566 4.120 -0.001 0.000 0.320 29 V C 0.237 176.403 176.094 0.120 0.000 1.442 29 V CA -0.374 61.986 62.300 0.099 0.000 1.097 29 V CB 0.054 31.904 31.823 0.044 0.000 1.008 29 V HN 0.791 nan 8.190 nan 0.000 0.463 30 D N 1.477 121.931 120.400 0.090 0.000 2.210 30 D HA 0.462 5.101 4.640 -0.001 0.000 0.249 30 D C -0.713 175.584 176.300 -0.005 0.000 1.062 30 D CA -0.271 53.748 54.000 0.032 0.000 0.891 30 D CB 1.899 42.713 40.800 0.024 0.000 1.186 30 D HN 0.416 nan 8.370 nan 0.000 0.432 31 I N 4.155 124.709 120.570 -0.025 0.000 2.517 31 I HA 0.166 4.335 4.170 -0.001 0.000 0.280 31 I C -0.401 175.710 176.117 -0.010 0.000 1.061 31 I CA -0.732 60.525 61.300 -0.072 0.000 1.091 31 I CB 0.660 38.773 38.000 0.188 0.000 1.205 31 I HN 0.529 nan 8.210 nan 0.000 0.459 32 F N 4.702 124.673 119.950 0.034 0.000 2.985 32 F HA -0.253 4.274 4.527 -0.001 0.000 0.303 32 F C 1.501 177.292 175.800 -0.014 0.000 0.976 32 F CA 0.698 58.707 58.000 0.016 0.000 1.013 32 F CB -1.272 37.747 39.000 0.032 0.000 1.060 32 F HN 0.858 nan 8.300 nan 0.000 0.780 33 G N -1.127 107.730 108.800 0.094 0.000 2.184 33 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 33 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 33 G C -0.080 174.804 174.900 -0.025 0.000 0.975 33 G CA 0.043 45.164 45.100 0.035 0.000 0.642 33 G HN 0.744 nan 8.290 nan 0.000 0.536 34 V N 1.167 121.026 119.914 -0.090 0.000 2.370 34 V HA 0.685 4.805 4.120 -0.001 0.000 0.279 34 V C 0.985 176.837 176.094 -0.403 0.000 1.029 34 V CA -0.121 62.012 62.300 -0.279 0.000 0.870 34 V CB 1.463 33.011 31.823 -0.458 0.000 0.984 34 V HN 0.730 nan 8.190 nan 0.000 0.451 35 G N 3.739 112.391 108.800 -0.245 0.000 2.350 35 G HA2 0.466 4.425 3.960 -0.001 0.000 0.306 35 G HA3 0.466 4.425 3.960 -0.001 0.000 0.306 35 G C -0.461 174.239 174.900 -0.333 0.000 1.094 35 G CA -0.264 44.768 45.100 -0.112 0.000 0.953 35 G HN 0.544 nan 8.290 nan 0.000 0.420 36 F N 2.841 122.703 119.950 -0.147 0.000 2.669 36 F HA 0.308 4.834 4.527 -0.001 0.000 0.353 36 F C 0.373 175.785 175.800 -0.647 0.000 1.192 36 F CA -0.690 57.134 58.000 -0.292 0.000 1.317 36 F CB 0.307 39.204 39.000 -0.172 0.000 1.652 36 F HN 0.227 nan 8.300 nan 0.000 0.608 37 L N 1.785 122.611 121.223 -0.662 0.000 2.341 37 L HA 0.546 4.886 4.340 -0.001 0.000 0.278 37 L C -0.846 175.558 176.870 -0.777 0.000 1.005 37 L CA -0.301 54.024 54.840 -0.859 0.000 0.818 37 L CB 0.777 42.127 42.059 -1.182 0.000 1.259 37 L HN 0.153 nan 8.230 nan 0.000 0.418 38 H N 2.555 121.428 119.070 -0.327 0.000 2.679 38 H HA 0.406 4.962 4.556 -0.001 0.000 0.367 38 H C -1.629 173.449 175.328 -0.417 0.000 1.162 38 H CA -0.571 55.328 56.048 -0.248 0.000 1.181 38 H CB 1.239 30.897 29.762 -0.174 0.000 1.693 38 H HN 0.605 nan 8.280 nan 0.000 0.538 39 W N 1.591 122.846 121.300 -0.074 0.000 2.587 39 W HA 0.435 5.095 4.660 -0.001 0.000 0.324 39 W C -0.998 175.424 176.519 -0.162 0.000 1.040 39 W CA -0.505 56.846 57.345 0.010 0.000 1.222 39 W CB 0.956 30.442 29.460 0.044 0.000 1.381 39 W HN 0.385 nan 8.180 nan 0.000 0.483 40 Y N 1.222 121.774 120.300 0.419 0.000 2.462 40 Y HA 0.362 4.911 4.550 -0.001 0.000 0.346 40 Y C 0.052 176.122 175.900 0.283 0.000 0.976 40 Y CA -1.449 56.831 58.100 0.300 0.000 1.044 40 Y CB 2.005 40.619 38.460 0.256 0.000 1.230 40 Y HN 0.330 nan 8.280 nan 0.000 0.455 41 Q N 2.666 122.619 119.800 0.255 0.000 2.235 41 Q HA 0.485 4.825 4.340 -0.001 0.000 0.256 41 Q C -1.436 174.560 176.000 -0.007 0.000 0.951 41 Q CA -0.830 54.923 55.803 -0.084 0.000 0.890 41 Q CB 1.966 30.628 28.738 -0.126 0.000 1.279 41 Q HN 0.830 nan 8.270 nan 0.000 0.444 42 Q N 2.844 122.587 119.800 -0.096 0.000 2.268 42 Q HA 0.376 4.716 4.340 -0.001 0.000 0.266 42 Q C -1.801 174.179 176.000 -0.032 0.000 1.006 42 Q CA -0.537 55.269 55.803 0.005 0.000 0.824 42 Q CB 1.739 30.552 28.738 0.125 0.000 1.306 42 Q HN 0.558 nan 8.270 nan 0.000 0.424 43 K N 3.236 123.628 120.400 -0.014 0.000 2.166 43 K HA 0.558 4.877 4.320 -0.001 0.000 0.245 43 K C -2.447 174.158 176.600 0.007 0.000 0.967 43 K CA -2.100 54.184 56.287 -0.005 0.000 0.863 43 K CB 1.347 33.850 32.500 0.005 0.000 1.107 43 K HN 0.484 nan 8.250 nan 0.000 0.436 44 P HA -0.111 nan 4.420 nan 0.000 0.261 44 P C 0.469 177.773 177.300 0.007 0.000 1.183 44 P CA 0.990 64.097 63.100 0.011 0.000 0.761 44 P CB 0.544 32.253 31.700 0.014 0.000 0.785 45 G N 2.822 111.623 108.800 0.001 0.000 2.299 45 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.237 45 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.237 45 G C 0.032 174.927 174.900 -0.007 0.000 1.027 45 G CA -0.164 44.934 45.100 -0.003 0.000 0.619 45 G HN 0.614 nan 8.290 nan 0.000 0.513 46 Q N 1.483 121.280 119.800 -0.005 0.000 2.215 46 Q HA 0.585 4.924 4.340 -0.001 0.000 0.256 46 Q C -2.188 173.800 176.000 -0.020 0.000 0.972 46 Q CA -1.869 53.929 55.803 -0.007 0.000 0.889 46 Q CB 2.181 30.922 28.738 0.004 0.000 1.281 46 Q HN 0.336 nan 8.270 nan 0.000 0.456 47 P HA 0.220 nan 4.420 nan 0.000 0.277 47 P C -2.591 174.686 177.300 -0.038 0.000 1.276 47 P CA -1.407 61.660 63.100 -0.053 0.000 0.788 47 P CB -0.415 31.255 31.700 -0.051 0.000 1.114 48 P HA 0.212 nan 4.420 nan 0.000 0.271 48 P C -0.410 176.949 177.300 0.098 0.000 1.218 48 P CA 0.233 63.323 63.100 -0.016 0.000 0.780 48 P CB 0.313 31.893 31.700 -0.200 0.000 0.901 49 K N 3.112 123.631 120.400 0.200 0.000 2.483 49 K HA 0.320 4.639 4.320 -0.001 0.000 0.256 49 K C -0.759 176.003 176.600 0.271 0.000 0.961 49 K CA -0.988 55.415 56.287 0.194 0.000 0.873 49 K CB 0.601 33.156 32.500 0.091 0.000 1.107 49 K HN 0.270 nan 8.250 nan 0.000 0.432 50 L N 5.578 126.963 121.223 0.270 0.000 2.540 50 L HA 0.014 4.353 4.340 -0.001 0.000 0.276 50 L C -0.191 176.648 176.870 -0.052 0.000 1.212 50 L CA 0.861 55.688 54.840 -0.022 0.000 0.893 50 L CB 0.270 42.305 42.059 -0.041 0.000 1.138 50 L HN 0.897 nan 8.230 nan 0.000 0.491 51 L N 4.896 126.053 121.223 -0.110 0.000 2.614 51 L HA 0.336 4.676 4.340 -0.001 0.000 0.185 51 L C -0.060 176.799 176.870 -0.018 0.000 1.098 51 L CA -0.166 54.616 54.840 -0.096 0.000 0.852 51 L CB 0.134 42.105 42.059 -0.147 0.000 1.213 51 L HN 0.436 nan 8.230 nan 0.000 0.491 52 I N 0.224 120.822 120.570 0.048 0.000 2.498 52 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 52 I C -1.121 175.108 176.117 0.188 0.000 1.032 52 I CA -0.598 60.762 61.300 0.100 0.000 1.073 52 I CB 1.611 39.697 38.000 0.143 0.000 1.251 52 I HN 0.063 nan 8.210 nan 0.000 0.426 53 Y N 3.051 123.409 120.300 0.097 0.000 2.468 53 Y HA 0.710 5.259 4.550 -0.001 0.000 0.342 53 Y C 0.389 176.435 175.900 0.244 0.000 1.021 53 Y CA -1.512 56.711 58.100 0.204 0.000 1.079 53 Y CB 1.171 39.617 38.460 -0.023 0.000 1.226 53 Y HN 0.597 nan 8.280 nan 0.000 0.460 54 R N 2.350 123.133 120.500 0.472 0.000 3.205 54 R HA -0.183 4.156 4.340 -0.001 0.000 0.249 54 R C 0.817 177.109 176.300 -0.013 0.000 0.937 54 R CA 0.608 56.790 56.100 0.137 0.000 0.641 54 R CB -1.685 28.700 30.300 0.141 0.000 1.114 54 R HN 1.614 nan 8.270 nan 0.000 0.451 55 A N -1.155 121.661 122.820 -0.007 0.000 1.691 55 A HA -0.385 3.935 4.320 -0.001 0.000 0.227 55 A C 1.053 178.723 177.584 0.144 0.000 0.423 55 A CA 2.235 54.341 52.037 0.116 0.000 1.102 55 A CB -1.716 17.416 19.000 0.219 0.000 1.455 55 A HN 1.443 nan 8.150 nan 0.000 0.714 56 S N -0.891 114.816 115.700 0.013 0.000 3.025 56 S HA 0.435 4.904 4.470 -0.001 0.000 0.251 56 S C -0.569 173.935 174.600 -0.159 0.000 0.954 56 S CA 0.247 58.421 58.200 -0.043 0.000 1.092 56 S CB -0.722 62.468 63.200 -0.017 0.000 1.079 56 S HN 0.676 nan 8.310 nan 0.000 0.543 57 N N 1.777 120.275 118.700 -0.337 0.000 2.469 57 N HA 0.379 5.118 4.740 -0.001 0.000 0.253 57 N C -1.166 174.048 175.510 -0.493 0.000 0.970 57 N CA -0.686 52.007 53.050 -0.595 0.000 0.940 57 N CB 1.233 38.928 38.487 -1.320 0.000 1.128 57 N HN 0.258 nan 8.380 nan 0.000 0.503 58 L N 2.945 124.052 121.223 -0.193 0.000 2.562 58 L HA 0.021 4.361 4.340 -0.001 0.000 0.271 58 L C 0.484 177.400 176.870 0.076 0.000 1.167 58 L CA 0.169 54.989 54.840 -0.034 0.000 0.917 58 L CB 0.004 42.071 42.059 0.014 0.000 1.187 58 L HN 0.480 nan 8.230 nan 0.000 0.482 59 E N 3.466 123.757 120.200 0.152 0.000 2.384 59 E HA 0.058 4.408 4.350 -0.001 0.000 0.266 59 E C -0.074 176.604 176.600 0.130 0.000 1.012 59 E CA 0.213 56.754 56.400 0.236 0.000 0.901 59 E CB 0.844 30.639 29.700 0.158 0.000 0.967 59 E HN 0.607 nan 8.360 nan 0.000 0.435 60 S N 3.407 119.176 115.700 0.115 0.000 2.673 60 S HA 0.249 4.718 4.470 -0.001 0.000 0.308 60 S C 1.066 175.699 174.600 0.055 0.000 1.246 60 S CA 1.221 59.462 58.200 0.068 0.000 1.077 60 S CB -0.844 62.380 63.200 0.038 0.000 0.814 60 S HN 1.063 nan 8.310 nan 0.000 0.503 61 G N 4.112 112.948 108.800 0.060 0.000 2.194 61 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.236 61 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.236 61 G C 0.077 175.028 174.900 0.084 0.000 0.987 61 G CA 0.030 45.169 45.100 0.065 0.000 0.635 61 G HN 0.657 nan 8.290 nan 0.000 0.520 62 I N 1.623 122.246 120.570 0.088 0.000 2.499 62 I HA 0.381 4.551 4.170 -0.001 0.000 0.296 62 I C -1.774 174.460 176.117 0.194 0.000 0.992 62 I CA -2.845 58.521 61.300 0.110 0.000 1.297 62 I CB 0.506 38.529 38.000 0.037 0.000 1.410 62 I HN -0.154 nan 8.210 nan 0.000 0.507 63 P HA 0.091 nan 4.420 nan 0.000 0.268 63 P C 1.081 178.541 177.300 0.266 0.000 1.205 63 P CA -0.246 63.024 63.100 0.283 0.000 0.771 63 P CB 0.784 32.661 31.700 0.295 0.000 0.858 64 V N 3.272 123.273 119.914 0.146 0.000 2.720 64 V HA -0.230 3.889 4.120 -0.001 0.000 0.256 64 V C 2.029 178.141 176.094 0.029 0.000 1.082 64 V CA 1.828 64.183 62.300 0.092 0.000 1.101 64 V CB -1.282 30.584 31.823 0.070 0.000 0.693 64 V HN 0.635 nan 8.190 nan 0.000 0.479 65 R N -0.666 119.805 120.500 -0.048 0.000 2.357 65 R HA -0.011 4.329 4.340 -0.001 0.000 0.202 65 R C -0.013 176.071 176.300 -0.360 0.000 1.047 65 R CA 0.514 56.487 56.100 -0.212 0.000 1.034 65 R CB -0.382 29.743 30.300 -0.291 0.000 0.875 65 R HN 0.370 nan 8.270 nan 0.000 0.473 66 F N 1.034 120.959 119.950 -0.043 0.000 2.404 66 F HA 0.378 4.904 4.527 -0.001 0.000 0.354 66 F C -0.062 175.674 175.800 -0.107 0.000 1.122 66 F CA -0.593 57.356 58.000 -0.084 0.000 1.080 66 F CB 2.006 40.978 39.000 -0.046 0.000 1.131 66 F HN -0.114 nan 8.300 nan 0.000 0.471 67 S N 1.595 117.296 115.700 0.002 0.000 2.521 67 S HA 0.733 5.203 4.470 -0.001 0.000 0.295 67 S C 0.016 174.528 174.600 -0.146 0.000 1.098 67 S CA -0.938 57.226 58.200 -0.061 0.000 0.999 67 S CB 1.781 64.935 63.200 -0.077 0.000 1.034 67 S HN 0.828 nan 8.310 nan 0.000 0.483 68 G N 1.129 109.858 108.800 -0.118 0.000 2.389 68 G HA2 0.649 4.608 3.960 -0.001 0.000 0.317 68 G HA3 0.649 4.608 3.960 -0.001 0.000 0.317 68 G C -0.830 174.052 174.900 -0.030 0.000 1.137 68 G CA -0.342 44.678 45.100 -0.132 0.000 0.870 68 G HN 0.580 nan 8.290 nan 0.000 0.496 69 T N -0.796 113.789 114.554 0.053 0.000 2.942 69 T HA 0.762 5.112 4.350 -0.001 0.000 0.327 69 T C -0.028 174.781 174.700 0.181 0.000 1.360 69 T CA 0.593 62.741 62.100 0.079 0.000 1.055 69 T CB 1.758 70.619 68.868 -0.011 0.000 1.261 69 T HN 2.042 nan 8.240 nan 0.000 0.485 70 G N 1.388 110.203 108.800 0.026 0.000 2.381 70 G HA2 0.413 4.373 3.960 -0.001 0.000 0.672 70 G HA3 0.413 4.373 3.960 -0.001 0.000 0.672 70 G C -1.020 173.579 174.900 -0.502 0.000 1.324 70 G CA -0.160 44.769 45.100 -0.286 0.000 0.975 70 G HN 1.590 nan 8.290 nan 0.000 0.593 71 S N -0.851 114.334 115.700 -0.858 0.000 2.533 71 S HA 0.841 5.311 4.470 -0.001 0.000 0.271 71 S C 0.586 174.882 174.600 -0.507 0.000 1.143 71 S CA 0.593 58.476 58.200 -0.528 0.000 0.891 71 S CB 2.447 65.519 63.200 -0.213 0.000 1.105 71 S HN 2.072 nan 8.310 nan 0.000 0.468 72 R N 0.184 120.612 120.500 -0.120 0.000 1.206 72 R HA -0.306 4.033 4.340 -0.001 0.000 0.020 72 R C 1.370 177.733 176.300 0.105 0.000 0.960 72 R CA 2.979 59.087 56.100 0.013 0.000 1.963 72 R CB -2.178 28.092 30.300 -0.050 0.000 0.163 72 R HN 1.207 nan 8.270 nan 0.000 0.724 73 T N -3.720 110.794 114.554 -0.067 0.000 3.028 73 T HA 0.236 4.586 4.350 -0.001 0.000 0.262 73 T C -0.607 174.104 174.700 0.018 0.000 0.916 73 T CA -0.008 62.135 62.100 0.072 0.000 0.873 73 T CB 0.712 69.601 68.868 0.035 0.000 1.232 73 T HN 0.203 nan 8.240 nan 0.000 0.529 74 D N 1.149 121.376 120.400 -0.288 0.000 2.425 74 D HA 0.635 5.275 4.640 -0.001 0.000 0.240 74 D C -1.358 174.704 176.300 -0.397 0.000 1.080 74 D CA -0.283 53.614 54.000 -0.172 0.000 0.836 74 D CB 1.123 41.847 40.800 -0.127 0.000 1.125 74 D HN 0.261 nan 8.370 nan 0.000 0.525 75 F N 0.248 120.275 119.950 0.129 0.000 2.576 75 F HA 0.529 5.056 4.527 -0.001 0.000 0.313 75 F C 0.534 176.506 175.800 0.287 0.000 1.078 75 F CA -0.645 57.482 58.000 0.213 0.000 0.921 75 F CB 2.372 41.553 39.000 0.301 0.000 1.232 75 F HN -0.093 nan 8.300 nan 0.000 0.459 76 T N 3.242 118.002 114.554 0.343 0.000 2.876 76 T HA 0.595 4.945 4.350 -0.001 0.000 0.289 76 T C -1.648 172.889 174.700 -0.272 0.000 1.014 76 T CA -0.513 61.638 62.100 0.086 0.000 0.986 76 T CB 1.849 70.718 68.868 0.001 0.000 1.021 76 T HN 0.420 nan 8.240 nan 0.000 0.458 77 L N 3.914 124.747 121.223 -0.651 0.000 2.322 77 L HA 0.724 5.063 4.340 -0.001 0.000 0.281 77 L C -1.411 175.182 176.870 -0.461 0.000 1.014 77 L CA -0.528 53.743 54.840 -0.949 0.000 0.815 77 L CB 0.722 41.801 42.059 -1.634 0.000 1.247 77 L HN 0.624 nan 8.230 nan 0.000 0.421 78 I N 6.272 126.648 120.570 -0.325 0.000 2.436 78 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 78 I C -0.765 175.221 176.117 -0.217 0.000 1.010 78 I CA -0.454 60.712 61.300 -0.224 0.000 1.098 78 I CB 1.811 39.713 38.000 -0.163 0.000 1.266 78 I HN 0.478 nan 8.210 nan 0.000 0.434 79 I N 5.370 125.787 120.570 -0.255 0.000 2.382 79 I HA 0.407 4.576 4.170 -0.001 0.000 0.286 79 I C -1.044 174.904 176.117 -0.283 0.000 1.002 79 I CA -0.176 60.896 61.300 -0.380 0.000 1.135 79 I CB 1.438 39.184 38.000 -0.423 0.000 1.288 79 I HN 0.477 nan 8.210 nan 0.000 0.448 80 D N 8.544 128.782 120.400 -0.270 0.000 2.764 80 D HA 0.334 4.974 4.640 -0.001 0.000 0.227 80 D C -2.770 173.437 176.300 -0.155 0.000 1.347 80 D CA -1.082 52.812 54.000 -0.177 0.000 0.953 80 D CB 2.976 43.699 40.800 -0.128 0.000 1.476 80 D HN 0.153 nan 8.370 nan 0.000 0.585 81 P HA 0.293 nan 4.420 nan 0.000 0.284 81 P C -0.260 176.955 177.300 -0.142 0.000 1.258 81 P CA -0.585 62.447 63.100 -0.115 0.000 0.824 81 P CB 1.412 33.069 31.700 -0.072 0.000 1.038 82 V N 2.487 122.331 119.914 -0.117 0.000 2.572 82 V HA 0.061 4.181 4.120 -0.001 0.000 0.291 82 V C 0.780 176.842 176.094 -0.055 0.000 1.039 82 V CA 0.635 62.874 62.300 -0.101 0.000 1.055 82 V CB 0.008 31.792 31.823 -0.065 0.000 0.969 82 V HN 0.591 nan 8.190 nan 0.000 0.482 83 E N 2.504 122.683 120.200 -0.036 0.000 2.235 83 E HA 0.673 5.022 4.350 -0.001 0.000 0.265 83 E C 0.762 177.385 176.600 0.039 0.000 0.940 83 E CA 0.002 56.404 56.400 0.003 0.000 0.819 83 E CB 1.704 31.411 29.700 0.012 0.000 1.206 83 E HN 0.586 nan 8.360 nan 0.000 0.409 84 A N 1.557 124.403 122.820 0.043 0.000 2.070 84 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 84 A C 1.595 179.227 177.584 0.079 0.000 1.159 84 A CA 1.987 54.057 52.037 0.055 0.000 0.656 84 A CB -0.493 18.533 19.000 0.043 0.000 0.800 84 A HN 0.717 nan 8.150 nan 0.000 0.453 85 D N -0.282 120.172 120.400 0.090 0.000 2.350 85 D HA -0.107 4.533 4.640 -0.001 0.000 0.216 85 D C 0.874 177.273 176.300 0.164 0.000 0.968 85 D CA 1.076 55.144 54.000 0.114 0.000 0.894 85 D CB -0.060 40.811 40.800 0.120 0.000 0.909 85 D HN 0.396 nan 8.370 nan 0.000 0.520 86 D N -0.371 120.141 120.400 0.187 0.000 2.347 86 D HA -0.018 4.621 4.640 -0.001 0.000 0.213 86 D C 0.210 176.688 176.300 0.295 0.000 0.985 86 D CA 0.100 54.279 54.000 0.299 0.000 0.879 86 D CB 0.405 41.355 40.800 0.250 0.000 0.919 86 D HN 0.096 nan 8.370 nan 0.000 0.526 87 V N 1.483 121.505 119.914 0.179 0.000 2.458 87 V HA 0.343 4.463 4.120 -0.001 0.000 0.287 87 V C 0.603 176.762 176.094 0.109 0.000 1.009 87 V CA 0.431 62.820 62.300 0.147 0.000 1.091 87 V CB 0.130 32.009 31.823 0.093 0.000 0.960 87 V HN 0.282 nan 8.190 nan 0.000 0.476 88 A N 4.908 127.785 122.820 0.096 0.000 2.462 88 A HA 0.682 5.002 4.320 -0.001 0.000 0.299 88 A C -0.491 177.025 177.584 -0.113 0.000 1.047 88 A CA -0.528 51.475 52.037 -0.057 0.000 0.581 88 A CB 1.007 19.893 19.000 -0.190 0.000 1.466 88 A HN 0.474 nan 8.150 nan 0.000 0.616 89 T N 0.865 115.278 114.554 -0.234 0.000 2.797 89 T HA 0.649 4.999 4.350 -0.001 0.000 0.279 89 T C -1.614 172.857 174.700 -0.381 0.000 0.991 89 T CA 0.225 62.204 62.100 -0.203 0.000 0.979 89 T CB 0.389 69.181 68.868 -0.127 0.000 0.943 89 T HN 0.361 nan 8.240 nan 0.000 0.444 90 Y N 2.043 122.320 120.300 -0.039 0.000 2.341 90 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 90 Y C -0.393 175.501 175.900 -0.010 0.000 1.014 90 Y CA -0.948 57.224 58.100 0.120 0.000 1.111 90 Y CB 1.005 39.623 38.460 0.265 0.000 1.194 90 Y HN 0.578 nan 8.280 nan 0.000 0.462 91 Y N 1.341 121.881 120.300 0.399 0.000 2.509 91 Y HA 0.618 5.167 4.550 -0.001 0.000 0.341 91 Y C -0.056 175.942 175.900 0.164 0.000 1.038 91 Y CA -1.323 56.948 58.100 0.285 0.000 1.089 91 Y CB 1.642 40.266 38.460 0.274 0.000 1.241 91 Y HN 0.722 nan 8.280 nan 0.000 0.468 92 c N 1.075 119.721 118.600 0.077 0.000 2.507 92 c HA 0.811 5.381 4.570 -0.001 0.000 0.319 92 c C -0.842 173.159 174.090 -0.148 0.000 1.208 92 c CA -0.725 55.367 56.329 -0.395 0.000 1.619 92 c CB 0.982 42.923 42.510 -0.948 0.000 2.230 92 c HN 0.919 nan 8.230 nan 0.000 0.492 93 Q N 1.915 121.562 119.800 -0.255 0.000 2.372 93 Q HA 0.637 4.977 4.340 -0.001 0.000 0.273 93 Q C -1.335 174.414 176.000 -0.419 0.000 1.078 93 Q CA -0.189 55.331 55.803 -0.470 0.000 0.806 93 Q CB 2.200 30.534 28.738 -0.673 0.000 1.332 93 Q HN 0.921 nan 8.270 nan 0.000 0.435 94 Q N 0.527 120.102 119.800 -0.375 0.000 2.333 94 Q HA 0.479 4.818 4.340 -0.001 0.000 0.267 94 Q C -0.999 174.868 176.000 -0.222 0.000 1.012 94 Q CA -0.559 55.058 55.803 -0.310 0.000 0.824 94 Q CB 1.889 30.501 28.738 -0.211 0.000 1.290 94 Q HN 0.547 nan 8.270 nan 0.000 0.449 95 T N -0.703 113.701 114.554 -0.249 0.000 3.438 95 T HA 0.275 4.625 4.350 -0.001 0.000 0.244 95 T C -0.097 174.432 174.700 -0.285 0.000 1.269 95 T CA -0.558 61.307 62.100 -0.392 0.000 1.371 95 T CB -0.317 68.233 68.868 -0.529 0.000 1.002 95 T HN 0.754 nan 8.240 nan 0.000 0.637 96 N N 1.941 120.593 118.700 -0.080 0.000 2.388 96 N HA 0.032 4.771 4.740 -0.001 0.000 0.176 96 N C 0.212 175.733 175.510 0.018 0.000 1.062 96 N CA 0.395 53.437 53.050 -0.013 0.000 0.895 96 N CB 0.614 39.141 38.487 0.066 0.000 1.018 96 N HN 0.923 nan 8.380 nan 0.000 0.456 97 E N 0.009 120.273 120.200 0.106 0.000 2.388 97 E HA 0.120 4.470 4.350 -0.001 0.000 0.281 97 E C -2.014 174.698 176.600 0.186 0.000 1.046 97 E CA -0.925 55.553 56.400 0.130 0.000 0.825 97 E CB 0.638 30.367 29.700 0.049 0.000 1.243 97 E HN 0.118 nan 8.360 nan 0.000 0.438 98 D N 1.400 121.805 120.400 0.008 0.000 2.255 98 D HA 0.383 5.023 4.640 -0.001 0.000 0.249 98 D C -1.889 174.301 176.300 -0.184 0.000 1.078 98 D CA -1.445 52.344 54.000 -0.352 0.000 0.896 98 D CB 0.951 41.418 40.800 -0.554 0.000 1.194 98 D HN 0.263 nan 8.370 nan 0.000 0.429 99 P HA 0.039 nan 4.420 nan 0.000 0.275 99 P C -0.806 176.422 177.300 -0.120 0.000 1.227 99 P CA -0.324 62.619 63.100 -0.261 0.000 0.781 99 P CB 0.299 31.921 31.700 -0.131 0.000 0.906 100 Y N 1.286 121.554 120.300 -0.053 0.000 2.532 100 Y HA 0.034 4.583 4.550 -0.001 0.000 0.337 100 Y C 1.823 177.622 175.900 -0.168 0.000 1.274 100 Y CA -0.944 57.084 58.100 -0.120 0.000 1.817 100 Y CB -0.619 37.767 38.460 -0.123 0.000 1.769 100 Y HN 0.365 nan 8.280 nan 0.000 0.447 101 T N -1.233 113.329 114.554 0.012 0.000 2.855 101 T HA 0.165 4.514 4.350 -0.001 0.000 0.322 101 T C -0.524 174.091 174.700 -0.142 0.000 1.088 101 T CA -0.101 62.004 62.100 0.010 0.000 1.104 101 T CB 0.708 69.589 68.868 0.021 0.000 0.996 101 T HN 0.256 nan 8.240 nan 0.000 0.549 102 F N -0.545 119.411 119.950 0.010 0.000 2.593 102 F HA 0.667 5.194 4.527 -0.001 0.000 0.320 102 F C 0.967 176.793 175.800 0.043 0.000 1.060 102 F CA -0.712 57.296 58.000 0.014 0.000 0.940 102 F CB 2.011 40.998 39.000 -0.021 0.000 1.268 102 F HN 1.001 nan 8.300 nan 0.000 0.475 103 G N -0.218 108.754 108.800 0.287 0.000 2.522 103 G HA2 0.420 4.379 3.960 -0.001 0.000 0.304 103 G HA3 0.420 4.379 3.960 -0.001 0.000 0.304 103 G C 0.860 175.922 174.900 0.270 0.000 1.210 103 G CA -0.275 44.941 45.100 0.194 0.000 0.960 103 G HN 0.908 nan 8.290 nan 0.000 0.497 104 G N -1.275 107.626 108.800 0.169 0.000 2.471 104 G HA2 0.425 4.384 3.960 -0.001 0.000 0.219 104 G HA3 0.425 4.384 3.960 -0.001 0.000 0.219 104 G C 1.050 176.002 174.900 0.086 0.000 1.125 104 G CA 1.060 46.252 45.100 0.153 0.000 0.775 104 G HN 2.040 nan 8.290 nan 0.000 0.548 105 G N -1.982 106.800 108.800 -0.029 0.000 2.721 105 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 105 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 105 G C -0.529 174.284 174.900 -0.145 0.000 1.236 105 G CA -0.323 44.552 45.100 -0.375 0.000 0.786 105 G HN 0.617 nan 8.290 nan 0.000 0.616 106 T N 2.460 116.975 114.554 -0.064 0.000 2.863 106 T HA 0.625 4.975 4.350 -0.001 0.000 0.285 106 T C 0.025 174.778 174.700 0.088 0.000 1.009 106 T CA -0.736 61.398 62.100 0.057 0.000 0.989 106 T CB 1.567 70.521 68.868 0.144 0.000 1.004 106 T HN 0.602 nan 8.240 nan 0.000 0.455 107 K N 2.741 123.188 120.400 0.078 0.000 2.293 107 K HA 0.485 4.805 4.320 -0.001 0.000 0.267 107 K C -0.849 175.828 176.600 0.129 0.000 1.010 107 K CA -0.615 55.729 56.287 0.094 0.000 0.875 107 K CB 1.732 34.261 32.500 0.049 0.000 1.106 107 K HN 0.399 nan 8.250 nan 0.000 0.450 108 L N 3.626 124.971 121.223 0.203 0.000 2.334 108 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 108 L C -0.516 176.437 176.870 0.138 0.000 1.036 108 L CA -0.167 54.778 54.840 0.175 0.000 0.807 108 L CB 1.047 43.256 42.059 0.249 0.000 1.231 108 L HN 0.788 nan 8.230 nan 0.000 0.438 109 E N 4.566 124.822 120.200 0.093 0.000 2.363 109 E HA 0.266 4.615 4.350 -0.001 0.000 0.281 109 E C -1.391 175.241 176.600 0.054 0.000 0.953 109 E CA -0.954 55.490 56.400 0.074 0.000 0.778 109 E CB 1.726 31.461 29.700 0.059 0.000 1.220 109 E HN 0.273 nan 8.360 nan 0.000 0.431 110 I N 2.485 123.084 120.570 0.048 0.000 2.752 110 I HA 0.052 4.221 4.170 -0.001 0.000 0.287 110 I C 0.698 176.831 176.117 0.026 0.000 1.188 110 I CA 0.296 61.616 61.300 0.034 0.000 1.427 110 I CB -0.178 37.841 38.000 0.032 0.000 1.365 110 I HN 0.634 nan 8.210 nan 0.000 0.585 111 K N 3.714 124.125 120.400 0.019 0.000 2.221 111 K HA 0.654 4.973 4.320 -0.001 0.000 0.243 111 K C 0.233 176.840 176.600 0.012 0.000 0.968 111 K CA -0.888 55.408 56.287 0.016 0.000 0.846 111 K CB 1.205 33.713 32.500 0.013 0.000 1.141 111 K HN 0.608 nan 8.250 nan 0.000 0.434 112 G N 0.633 109.440 108.800 0.011 0.000 2.178 112 G HA2 0.260 4.219 3.960 -0.001 0.000 0.276 112 G HA3 0.260 4.219 3.960 -0.001 0.000 0.276 112 G C -0.003 174.900 174.900 0.005 0.000 1.038 112 G CA -0.024 45.081 45.100 0.008 0.000 1.177 112 G HN 0.690 nan 8.290 nan 0.000 0.396 113 G N 1.148 109.951 108.800 0.005 0.000 2.574 113 G HA2 0.497 4.457 3.960 -0.001 0.000 0.306 113 G HA3 0.497 4.457 3.960 -0.001 0.000 0.306 113 G C 0.763 175.663 174.900 0.001 0.000 1.334 113 G CA 0.044 45.145 45.100 0.001 0.000 0.954 113 G HN 0.800 nan 8.290 nan 0.000 0.500 114 G N 0.833 109.632 108.800 -0.001 0.000 3.094 114 G HA2 0.350 4.309 3.960 -0.001 0.000 0.208 114 G HA3 0.350 4.309 3.960 -0.001 0.000 0.208 114 G C 0.553 175.451 174.900 -0.003 0.000 1.189 114 G CA 0.584 45.683 45.100 -0.002 0.000 0.856 114 G HN 0.641 nan 8.290 nan 0.000 0.510 115 S N -2.776 112.922 115.700 -0.004 0.000 2.843 115 S HA 0.869 5.339 4.470 -0.001 0.000 0.301 115 S C 0.514 175.111 174.600 -0.005 0.000 1.206 115 S CA -0.043 58.153 58.200 -0.006 0.000 0.875 115 S CB 1.621 64.816 63.200 -0.008 0.000 1.248 115 S HN 0.846 nan 8.310 nan 0.000 0.555 116 G N -0.121 108.674 108.800 -0.008 0.000 1.927 116 G HA2 0.397 4.357 3.960 -0.001 0.000 0.076 116 G HA3 0.397 4.357 3.960 -0.001 0.000 0.076 116 G C 0.320 175.215 174.900 -0.008 0.000 0.850 116 G CA 0.468 45.563 45.100 -0.007 0.000 1.089 116 G HN 2.003 nan 8.290 nan 0.000 0.317 117 G N 0.474 109.271 108.800 -0.005 0.000 2.344 117 G HA2 0.410 4.370 3.960 -0.001 0.000 0.204 117 G HA3 0.410 4.370 3.960 -0.001 0.000 0.204 117 G C 0.872 175.769 174.900 -0.006 0.000 0.347 117 G CA 1.372 46.469 45.100 -0.006 0.000 1.000 117 G HN 2.211 nan 8.290 nan 0.000 0.408 118 G N 1.277 110.076 108.800 -0.002 0.000 5.569 118 G HA2 0.635 4.595 3.960 -0.001 0.000 0.192 118 G HA3 0.635 4.595 3.960 -0.001 0.000 0.192 118 G C 0.553 175.458 174.900 0.008 0.000 0.708 118 G CA 0.521 45.620 45.100 -0.001 0.000 0.628 118 G HN 1.453 nan 8.290 nan 0.000 0.345 119 G N 1.087 109.894 108.800 0.011 0.000 2.305 119 G HA2 0.424 4.384 3.960 -0.001 0.000 0.243 119 G HA3 0.424 4.384 3.960 -0.001 0.000 0.243 119 G C 0.568 175.483 174.900 0.026 0.000 1.288 119 G CA 0.021 45.133 45.100 0.020 0.000 0.901 119 G HN 0.679 nan 8.290 nan 0.000 0.516 120 E N 0.531 120.753 120.200 0.037 0.000 2.447 120 E HA 0.114 4.463 4.350 -0.001 0.000 0.259 120 E C -0.329 176.281 176.600 0.017 0.000 1.196 120 E CA -0.790 55.633 56.400 0.038 0.000 0.995 120 E CB 0.625 30.369 29.700 0.073 0.000 0.974 120 E HN 0.117 nan 8.360 nan 0.000 0.465 121 V N 2.431 122.305 119.914 -0.067 0.000 2.415 121 V HA 0.004 4.123 4.120 -0.001 0.000 0.267 121 V C 0.098 176.161 176.094 -0.051 0.000 1.042 121 V CA 0.246 62.458 62.300 -0.147 0.000 1.000 121 V CB -0.534 30.840 31.823 -0.748 0.000 1.015 121 V HN 0.599 nan 8.190 nan 0.000 0.478 122 Q N 5.560 125.407 119.800 0.079 0.000 2.356 122 Q HA 0.700 5.039 4.340 -0.001 0.000 0.270 122 Q C -1.706 174.373 176.000 0.132 0.000 1.058 122 Q CA -1.097 54.769 55.803 0.105 0.000 0.802 122 Q CB 2.561 31.349 28.738 0.084 0.000 1.303 122 Q HN 0.349 nan 8.270 nan 0.000 0.444 123 L N 2.505 123.811 121.223 0.139 0.000 2.305 123 L HA 0.433 4.773 4.340 -0.001 0.000 0.284 123 L C -0.631 176.295 176.870 0.094 0.000 1.013 123 L CA -0.340 54.570 54.840 0.116 0.000 0.819 123 L CB 1.225 43.358 42.059 0.123 0.000 1.227 123 L HN 0.800 nan 8.230 nan 0.000 0.417 124 Q N 2.938 122.773 119.800 0.059 0.000 2.341 124 Q HA 0.443 4.783 4.340 -0.001 0.000 0.268 124 Q C -1.049 174.987 176.000 0.061 0.000 1.013 124 Q CA -0.264 55.577 55.803 0.063 0.000 0.798 124 Q CB 1.566 30.331 28.738 0.045 0.000 1.253 124 Q HN 0.558 nan 8.270 nan 0.000 0.457 125 Q N 1.146 121.002 119.800 0.092 0.000 2.257 125 Q HA 0.589 4.928 4.340 -0.001 0.000 0.262 125 Q C -0.114 175.951 176.000 0.109 0.000 0.997 125 Q CA -0.879 54.996 55.803 0.120 0.000 0.873 125 Q CB 1.603 30.441 28.738 0.167 0.000 1.312 125 Q HN 0.842 nan 8.270 nan 0.000 0.450 126 S N 0.209 115.978 115.700 0.115 0.000 2.589 126 S HA 0.173 4.642 4.470 -0.001 0.000 0.256 126 S C 0.600 175.248 174.600 0.081 0.000 1.383 126 S CA -0.410 57.844 58.200 0.090 0.000 0.983 126 S CB 0.020 63.273 63.200 0.088 0.000 0.908 126 S HN 0.715 nan 8.310 nan 0.000 0.572 127 G N -0.640 108.197 108.800 0.063 0.000 2.562 127 G HA2 0.541 4.501 3.960 -0.001 0.000 0.275 127 G HA3 0.541 4.501 3.960 -0.001 0.000 0.275 127 G C 0.166 175.096 174.900 0.050 0.000 1.196 127 G CA -0.608 44.525 45.100 0.055 0.000 0.908 127 G HN 1.230 nan 8.290 nan 0.000 0.524 128 A N 0.241 123.089 122.820 0.047 0.000 2.587 128 A HA 0.359 4.678 4.320 -0.001 0.000 0.233 128 A C 0.366 177.969 177.584 0.033 0.000 1.049 128 A CA 0.474 52.537 52.037 0.044 0.000 0.754 128 A CB 0.124 19.148 19.000 0.041 0.000 0.977 128 A HN 0.535 nan 8.150 nan 0.000 0.509 129 E N 1.419 121.636 120.200 0.029 0.000 2.210 129 E HA 0.524 4.873 4.350 -0.001 0.000 0.266 129 E C -1.316 175.293 176.600 0.016 0.000 0.883 129 E CA -0.338 56.071 56.400 0.014 0.000 0.761 129 E CB 1.744 31.440 29.700 -0.007 0.000 1.156 129 E HN 0.573 nan 8.360 nan 0.000 0.412 130 L N 3.173 124.403 121.223 0.012 0.000 2.372 130 L HA 0.493 4.833 4.340 -0.001 0.000 0.273 130 L C -0.023 176.850 176.870 0.005 0.000 0.989 130 L CA -0.931 53.917 54.840 0.012 0.000 0.841 130 L CB 1.384 43.452 42.059 0.015 0.000 1.225 130 L HN 0.296 nan 8.230 nan 0.000 0.414 131 V N 0.090 120.006 119.914 0.003 0.000 3.119 131 V HA 0.669 4.788 4.120 -0.001 0.000 0.311 131 V C -0.620 175.474 176.094 -0.001 0.000 1.259 131 V CA -0.966 61.333 62.300 -0.003 0.000 1.067 131 V CB 2.043 33.858 31.823 -0.013 0.000 1.123 131 V HN 0.756 nan 8.190 nan 0.000 0.463 132 E N 1.576 121.773 120.200 -0.005 0.000 2.248 132 E HA 0.580 4.930 4.350 -0.001 0.000 0.272 132 E C -2.758 173.839 176.600 -0.006 0.000 1.008 132 E CA -2.323 54.075 56.400 -0.004 0.000 0.856 132 E CB 1.171 30.868 29.700 -0.005 0.000 1.120 132 E HN 0.619 nan 8.360 nan 0.000 0.397 133 P HA 0.005 nan 4.420 nan 0.000 0.267 133 P C 0.614 177.908 177.300 -0.010 0.000 1.205 133 P CA 0.910 64.007 63.100 -0.005 0.000 0.765 133 P CB 1.000 32.699 31.700 -0.003 0.000 0.828 134 G N 1.845 110.637 108.800 -0.015 0.000 2.284 134 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 134 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 134 G C 0.405 175.291 174.900 -0.023 0.000 1.009 134 G CA 0.099 45.187 45.100 -0.019 0.000 0.625 134 G HN 0.857 nan 8.290 nan 0.000 0.501 135 A N 0.279 123.086 122.820 -0.023 0.000 2.386 135 A HA 0.692 5.012 4.320 -0.001 0.000 0.246 135 A C 0.849 178.411 177.584 -0.037 0.000 1.089 135 A CA 1.211 53.232 52.037 -0.028 0.000 0.790 135 A CB 0.419 19.404 19.000 -0.024 0.000 1.042 135 A HN 2.006 nan 8.150 nan 0.000 0.497 136 S N 0.482 116.154 115.700 -0.045 0.000 2.707 136 S HA 0.552 5.021 4.470 -0.001 0.000 0.312 136 S C -0.247 174.311 174.600 -0.071 0.000 1.116 136 S CA -0.088 58.076 58.200 -0.060 0.000 1.078 136 S CB 0.421 63.584 63.200 -0.062 0.000 0.997 136 S HN 1.840 nan 8.310 nan 0.000 0.477 137 V N 0.764 120.624 119.914 -0.091 0.000 3.262 137 V HA 0.753 4.872 4.120 -0.001 0.000 0.313 137 V C -0.187 175.829 176.094 -0.131 0.000 1.070 137 V CA -0.828 61.411 62.300 -0.101 0.000 1.049 137 V CB 1.195 32.950 31.823 -0.113 0.000 1.157 137 V HN 1.078 nan 8.190 nan 0.000 0.454 138 K N 1.467 121.797 120.400 -0.117 0.000 2.615 138 K HA 0.585 4.904 4.320 -0.001 0.000 0.249 138 K C -1.517 175.032 176.600 -0.085 0.000 0.977 138 K CA -0.651 55.565 56.287 -0.118 0.000 0.833 138 K CB 1.483 33.943 32.500 -0.068 0.000 1.208 138 K HN 0.862 nan 8.250 nan 0.000 0.443 139 L N 2.514 123.635 121.223 -0.171 0.000 2.360 139 L HA 0.557 4.897 4.340 -0.001 0.000 0.271 139 L C 0.196 177.099 176.870 0.055 0.000 1.057 139 L CA -0.892 53.898 54.840 -0.083 0.000 0.803 139 L CB 1.696 43.641 42.059 -0.191 0.000 1.207 139 L HN 0.733 nan 8.230 nan 0.000 0.445 140 S N -0.211 115.597 115.700 0.180 0.000 2.600 140 S HA 0.643 5.113 4.470 -0.001 0.000 0.300 140 S C -0.883 173.850 174.600 0.222 0.000 1.087 140 S CA -0.813 57.471 58.200 0.139 0.000 0.965 140 S CB 2.031 65.269 63.200 0.064 0.000 1.089 140 S HN 0.719 nan 8.310 nan 0.000 0.496 141 c N 2.454 121.089 118.600 0.059 0.000 2.679 141 c HA 0.667 5.236 4.570 -0.001 0.000 0.354 141 c C -0.579 173.456 174.090 -0.091 0.000 1.067 141 c CA -0.079 56.254 56.329 0.008 0.000 1.317 141 c CB -0.222 42.233 42.510 -0.090 0.000 1.843 141 c HN 0.956 nan 8.230 nan 0.000 0.459 142 T N 5.201 119.717 114.554 -0.064 0.000 2.749 142 T HA 0.665 5.015 4.350 -0.001 0.000 0.287 142 T C 0.343 174.990 174.700 -0.088 0.000 0.970 142 T CA -0.033 62.012 62.100 -0.091 0.000 0.980 142 T CB 1.311 70.143 68.868 -0.060 0.000 0.924 142 T HN 1.004 nan 8.240 nan 0.000 0.456 143 A N 3.115 125.830 122.820 -0.174 0.000 2.269 143 A HA 0.908 5.227 4.320 -0.001 0.000 0.319 143 A C 0.072 177.483 177.584 -0.288 0.000 1.110 143 A CA -0.732 51.150 52.037 -0.258 0.000 0.847 143 A CB 0.697 19.302 19.000 -0.658 0.000 1.161 143 A HN 1.027 nan 8.150 nan 0.000 0.497 144 S N -1.370 114.182 115.700 -0.246 0.000 2.570 144 S HA 0.610 5.079 4.470 -0.001 0.000 0.286 144 S C 0.082 174.656 174.600 -0.045 0.000 1.143 144 S CA 0.156 58.260 58.200 -0.160 0.000 0.921 144 S CB 0.880 64.038 63.200 -0.071 0.000 1.108 144 S HN 2.652 nan 8.310 nan 0.000 0.456 145 G N 0.829 109.610 108.800 -0.032 0.000 2.231 145 G HA2 0.079 4.038 3.960 -0.001 0.000 0.206 145 G HA3 0.079 4.038 3.960 -0.001 0.000 0.206 145 G C -0.269 174.732 174.900 0.168 0.000 0.996 145 G CA 0.361 45.503 45.100 0.070 0.000 0.645 145 G HN 2.133 nan 8.290 nan 0.000 0.498 146 F N -0.689 119.211 119.950 -0.083 0.000 2.744 146 F HA 0.697 5.223 4.527 -0.001 0.000 0.311 146 F C -1.461 174.302 175.800 -0.062 0.000 1.144 146 F CA -1.951 56.005 58.000 -0.074 0.000 0.938 146 F CB 0.364 39.310 39.000 -0.090 0.000 1.292 146 F HN -0.105 nan 8.300 nan 0.000 0.444 147 N N 3.352 121.988 118.700 -0.106 0.000 2.419 147 N HA 0.300 5.039 4.740 -0.001 0.000 0.264 147 N C 1.294 176.754 175.510 -0.084 0.000 1.031 147 N CA -0.315 52.620 53.050 -0.191 0.000 0.951 147 N CB 1.872 40.309 38.487 -0.084 0.000 1.101 147 N HN 0.921 nan 8.380 nan 0.000 0.488 148 I N -0.740 119.690 120.570 -0.233 0.000 3.164 148 I HA -0.128 4.042 4.170 -0.001 0.000 0.278 148 I C 1.571 177.719 176.117 0.051 0.000 1.320 148 I CA 1.075 62.383 61.300 0.013 0.000 1.422 148 I CB -0.028 37.938 38.000 -0.056 0.000 1.066 148 I HN 0.273 nan 8.210 nan 0.000 0.503 149 K N 1.384 121.787 120.400 0.005 0.000 2.365 149 K HA -0.037 4.283 4.320 -0.001 0.000 0.197 149 K C 0.083 176.677 176.600 -0.011 0.000 1.042 149 K CA 0.927 57.209 56.287 -0.008 0.000 0.987 149 K CB 0.163 32.642 32.500 -0.035 0.000 0.779 149 K HN 0.431 nan 8.250 nan 0.000 0.484 150 D N 0.075 120.495 120.400 0.034 0.000 2.615 150 D HA 0.062 4.701 4.640 -0.001 0.000 0.236 150 D C -0.462 175.896 176.300 0.097 0.000 1.233 150 D CA 0.011 54.035 54.000 0.041 0.000 0.829 150 D CB 1.247 42.058 40.800 0.018 0.000 1.024 150 D HN -0.001 nan 8.370 nan 0.000 0.490 151 T N -1.681 112.884 114.554 0.018 0.000 2.658 151 T HA 0.251 4.600 4.350 -0.001 0.000 0.305 151 T C -1.840 172.903 174.700 0.071 0.000 1.551 151 T CA -0.562 61.543 62.100 0.009 0.000 0.985 151 T CB 0.162 69.093 68.868 0.104 0.000 1.731 151 T HN 0.001 nan 8.240 nan 0.000 0.486 152 Y N 1.434 121.757 120.300 0.037 0.000 2.342 152 Y HA 0.570 5.120 4.550 -0.001 0.000 0.334 152 Y C 0.522 176.328 175.900 -0.157 0.000 1.067 152 Y CA -1.516 56.524 58.100 -0.100 0.000 1.128 152 Y CB 1.634 40.017 38.460 -0.128 0.000 1.200 152 Y HN 0.310 nan 8.280 nan 0.000 0.464 153 M N 4.375 123.949 119.600 -0.042 0.000 2.113 153 M HA 0.271 4.751 4.480 -0.001 0.000 0.352 153 M C -0.517 175.648 176.300 -0.225 0.000 1.170 153 M CA -0.339 54.917 55.300 -0.073 0.000 1.053 153 M CB 0.452 33.043 32.600 -0.015 0.000 1.601 153 M HN 0.608 nan 8.290 nan 0.000 0.459 154 H N 1.253 120.305 119.070 -0.030 0.000 2.616 154 H HA 0.431 4.987 4.556 -0.001 0.000 0.353 154 H C -1.268 173.896 175.328 -0.273 0.000 1.170 154 H CA -0.249 55.807 56.048 0.014 0.000 1.212 154 H CB 1.569 31.472 29.762 0.236 0.000 1.653 154 H HN 0.650 nan 8.280 nan 0.000 0.537 155 W N 0.883 122.222 121.300 0.065 0.000 2.702 155 W HA 0.474 5.134 4.660 -0.001 0.000 0.331 155 W C -0.869 175.657 176.519 0.011 0.000 1.049 155 W CA -0.513 56.854 57.345 0.037 0.000 1.230 155 W CB 1.706 31.155 29.460 -0.019 0.000 1.408 155 W HN 0.144 nan 8.180 nan 0.000 0.492 156 V N 3.161 123.287 119.914 0.353 0.000 2.588 156 V HA 0.423 4.543 4.120 -0.001 0.000 0.304 156 V C -0.487 175.759 176.094 0.253 0.000 1.042 156 V CA -1.513 60.972 62.300 0.308 0.000 0.877 156 V CB 1.725 33.815 31.823 0.444 0.000 0.996 156 V HN 0.426 nan 8.190 nan 0.000 0.425 157 K N 3.906 124.345 120.400 0.065 0.000 2.206 157 K HA 0.602 4.922 4.320 -0.001 0.000 0.264 157 K C -0.706 175.839 176.600 -0.092 0.000 0.967 157 K CA -0.530 55.613 56.287 -0.239 0.000 0.844 157 K CB 1.477 33.831 32.500 -0.243 0.000 1.099 157 K HN 0.769 nan 8.250 nan 0.000 0.441 158 Q N 5.332 125.032 119.800 -0.166 0.000 2.490 158 Q HA 0.231 4.570 4.340 -0.001 0.000 0.255 158 Q C -1.045 174.915 176.000 -0.067 0.000 0.997 158 Q CA -0.719 55.073 55.803 -0.018 0.000 0.709 158 Q CB 0.939 29.755 28.738 0.131 0.000 1.255 158 Q HN 0.608 nan 8.270 nan 0.000 0.486 159 R N 2.851 123.331 120.500 -0.035 0.000 2.738 159 R HA 0.177 4.516 4.340 -0.001 0.000 0.268 159 R C -2.250 174.055 176.300 0.008 0.000 1.062 159 R CA -1.486 54.607 56.100 -0.012 0.000 1.158 159 R CB -0.226 30.087 30.300 0.021 0.000 1.046 159 R HN 0.452 nan 8.270 nan 0.000 0.493 160 P HA -0.148 nan 4.420 nan 0.000 0.253 160 P C -0.838 176.475 177.300 0.021 0.000 1.159 160 P CA 1.016 64.128 63.100 0.020 0.000 0.779 160 P CB 0.198 31.912 31.700 0.023 0.000 0.745 161 E N 0.787 121.000 120.200 0.021 0.000 2.320 161 E HA -0.238 4.112 4.350 -0.001 0.000 0.234 161 E C -0.205 176.407 176.600 0.019 0.000 1.183 161 E CA 1.033 57.444 56.400 0.018 0.000 0.713 161 E CB -2.050 27.660 29.700 0.016 0.000 1.226 161 E HN 0.627 nan 8.360 nan 0.000 0.382 162 Q N -1.330 118.484 119.800 0.024 0.000 2.831 162 Q HA 0.666 5.006 4.340 -0.001 0.000 0.322 162 Q C 0.769 176.789 176.000 0.033 0.000 0.923 162 Q CA -0.574 55.245 55.803 0.027 0.000 0.767 162 Q CB 1.047 29.804 28.738 0.032 0.000 1.469 162 Q HN 0.178 nan 8.270 nan 0.000 0.496 163 G N 0.180 109.004 108.800 0.039 0.000 2.527 163 G HA2 0.291 4.251 3.960 -0.001 0.000 0.279 163 G HA3 0.291 4.251 3.960 -0.001 0.000 0.279 163 G C -0.757 174.185 174.900 0.070 0.000 1.374 163 G CA -0.249 44.879 45.100 0.047 0.000 1.053 163 G HN 0.203 nan 8.290 nan 0.000 0.539 164 L N -0.215 121.063 121.223 0.091 0.000 2.346 164 L HA 0.469 4.809 4.340 -0.001 0.000 0.276 164 L C -0.174 176.797 176.870 0.168 0.000 1.006 164 L CA -0.337 54.588 54.840 0.141 0.000 0.817 164 L CB 1.668 43.827 42.059 0.168 0.000 1.272 164 L HN 0.584 nan 8.230 nan 0.000 0.421 165 E N 2.154 122.461 120.200 0.178 0.000 2.145 165 E HA 0.111 4.461 4.350 -0.001 0.000 0.262 165 E C -1.221 175.507 176.600 0.214 0.000 0.883 165 E CA -0.623 55.901 56.400 0.206 0.000 0.748 165 E CB 1.716 31.544 29.700 0.213 0.000 1.140 165 E HN 0.434 nan 8.360 nan 0.000 0.417 166 W N 6.075 127.433 121.300 0.096 0.000 2.469 166 W HA 0.092 4.751 4.660 -0.001 0.000 0.321 166 W C 0.034 176.584 176.519 0.052 0.000 1.415 166 W CA 0.116 57.511 57.345 0.082 0.000 1.308 166 W CB 0.254 29.756 29.460 0.070 0.000 1.368 166 W HN 0.646 nan 8.180 nan 0.000 0.546 167 I N 4.875 125.086 120.570 -0.600 0.000 2.429 167 I HA 0.263 4.432 4.170 -0.001 0.000 0.247 167 I C 1.526 177.050 176.117 -0.987 0.000 1.099 167 I CA 1.089 61.912 61.300 -0.795 0.000 1.422 167 I CB -0.479 37.080 38.000 -0.735 0.000 1.112 167 I HN 0.574 nan 8.210 nan 0.000 0.430 168 G N 0.531 108.521 108.800 -1.350 0.000 2.320 168 G HA2 0.469 4.429 3.960 -0.001 0.000 0.296 168 G HA3 0.469 4.429 3.960 -0.001 0.000 0.296 168 G C -1.581 173.022 174.900 -0.495 0.000 1.306 168 G CA -0.868 43.491 45.100 -1.234 0.000 0.836 168 G HN 0.254 nan 8.290 nan 0.000 0.517 169 R N -1.311 119.043 120.500 -0.243 0.000 2.855 169 R HA 0.891 5.231 4.340 -0.001 0.000 0.266 169 R C -1.207 174.895 176.300 -0.329 0.000 1.034 169 R CA -1.017 54.955 56.100 -0.213 0.000 0.944 169 R CB 2.186 32.350 30.300 -0.226 0.000 1.219 169 R HN 0.941 nan 8.270 nan 0.000 0.474 170 I N 0.526 120.926 120.570 -0.283 0.000 2.722 170 I HA 0.332 4.502 4.170 -0.001 0.000 0.295 170 I C -1.536 174.488 176.117 -0.157 0.000 1.161 170 I CA -0.850 60.319 61.300 -0.219 0.000 1.032 170 I CB 2.568 40.516 38.000 -0.087 0.000 1.244 170 I HN 0.797 nan 8.210 nan 0.000 0.421 171 D N 8.338 128.662 120.400 -0.126 0.000 2.467 171 D HA 0.368 5.008 4.640 -0.001 0.000 0.220 171 D C -1.984 174.327 176.300 0.018 0.000 1.103 171 D CA -2.326 51.690 54.000 0.027 0.000 0.886 171 D CB 1.743 42.576 40.800 0.055 0.000 1.025 171 D HN 0.227 nan 8.370 nan 0.000 0.514 172 P HA -0.090 nan 4.420 nan 0.000 0.224 172 P C 0.490 177.795 177.300 0.010 0.000 1.142 172 P CA 0.759 63.874 63.100 0.024 0.000 0.778 172 P CB 0.265 31.981 31.700 0.027 0.000 0.764 173 A N -0.217 122.603 122.820 0.001 0.000 2.327 173 A HA 0.101 4.420 4.320 -0.001 0.000 0.228 173 A C 0.923 178.503 177.584 -0.007 0.000 1.275 173 A CA 0.402 52.431 52.037 -0.012 0.000 0.875 173 A CB -1.283 17.696 19.000 -0.034 0.000 0.925 173 A HN 0.479 nan 8.150 nan 0.000 0.493 174 N N -4.717 113.983 118.700 -0.000 0.000 2.008 174 N HA 0.044 4.784 4.740 -0.001 0.000 0.223 174 N C 0.844 176.355 175.510 0.002 0.000 1.477 174 N CA 0.278 53.328 53.050 0.001 0.000 1.006 174 N CB -0.697 37.791 38.487 0.002 0.000 1.044 174 N HN 0.680 nan 8.380 nan 0.000 0.646 175 G N 1.304 110.105 108.800 0.002 0.000 2.189 175 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.267 175 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.267 175 G C -0.111 174.779 174.900 -0.018 0.000 0.975 175 G CA 0.607 45.709 45.100 0.003 0.000 0.644 175 G HN 0.534 nan 8.290 nan 0.000 0.537 176 N N 1.424 120.105 118.700 -0.032 0.000 2.418 176 N HA 0.405 5.145 4.740 -0.001 0.000 0.277 176 N C 0.477 175.904 175.510 -0.137 0.000 1.317 176 N CA 0.988 54.002 53.050 -0.061 0.000 0.922 176 N CB 0.322 38.778 38.487 -0.052 0.000 1.194 176 N HN 0.661 nan 8.380 nan 0.000 0.485 177 S N 2.053 117.664 115.700 -0.147 0.000 2.578 177 S HA 0.554 5.023 4.470 -0.001 0.000 0.301 177 S C -0.454 173.929 174.600 -0.363 0.000 1.091 177 S CA -0.960 57.048 58.200 -0.319 0.000 1.032 177 S CB 2.274 65.249 63.200 -0.374 0.000 1.064 177 S HN 0.485 nan 8.310 nan 0.000 0.508 178 K N 1.322 121.419 120.400 -0.506 0.000 2.482 178 K HA 0.549 4.868 4.320 -0.001 0.000 0.251 178 K C -2.096 174.255 176.600 -0.415 0.000 0.936 178 K CA -0.609 55.523 56.287 -0.258 0.000 0.791 178 K CB 1.214 33.700 32.500 -0.023 0.000 1.213 178 K HN 0.778 nan 8.250 nan 0.000 0.428 179 Y N 0.794 121.100 120.300 0.009 0.000 2.536 179 Y HA 0.355 4.905 4.550 -0.001 0.000 0.347 179 Y C -0.065 175.860 175.900 0.041 0.000 1.000 179 Y CA -1.249 56.802 58.100 -0.082 0.000 1.051 179 Y CB 1.446 39.891 38.460 -0.026 0.000 1.259 179 Y HN 0.094 nan 8.280 nan 0.000 0.468 180 V N 3.725 123.745 119.914 0.176 0.000 2.655 180 V HA -0.016 4.104 4.120 -0.001 0.000 0.300 180 V C -1.603 174.667 176.094 0.293 0.000 1.044 180 V CA -0.891 61.597 62.300 0.313 0.000 1.095 180 V CB 0.897 32.932 31.823 0.354 0.000 0.952 180 V HN 0.705 nan 8.190 nan 0.000 0.485 181 P HA -0.248 nan 4.420 nan 0.000 0.217 181 P C 1.584 178.958 177.300 0.123 0.000 1.162 181 P CA 1.679 64.876 63.100 0.162 0.000 0.901 181 P CB -0.011 31.768 31.700 0.131 0.000 0.793 182 K N -1.506 118.969 120.400 0.125 0.000 2.520 182 K HA -0.120 4.200 4.320 -0.001 0.000 0.197 182 K C 0.761 177.289 176.600 -0.120 0.000 1.043 182 K CA 1.398 57.688 56.287 0.004 0.000 0.944 182 K CB -0.809 31.687 32.500 -0.007 0.000 0.770 182 K HN 0.167 nan 8.250 nan 0.000 0.480 183 F N 1.098 121.057 119.950 0.015 0.000 2.698 183 F HA 0.240 4.767 4.527 -0.001 0.000 0.304 183 F C 2.029 177.747 175.800 -0.137 0.000 1.108 183 F CA -0.629 57.353 58.000 -0.030 0.000 1.263 183 F CB 0.529 39.533 39.000 0.007 0.000 1.013 183 F HN 0.026 nan 8.300 nan 0.000 0.532 184 Q N 0.297 120.094 119.800 -0.004 0.000 1.967 184 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 184 Q C 2.060 177.926 176.000 -0.224 0.000 0.985 184 Q CA 1.599 57.310 55.803 -0.152 0.000 0.839 184 Q CB -0.448 28.256 28.738 -0.058 0.000 0.906 184 Q HN 0.456 nan 8.270 nan 0.000 0.423 185 G N -0.258 108.461 108.800 -0.134 0.000 3.379 185 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.253 185 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.253 185 G C 0.779 175.613 174.900 -0.110 0.000 1.262 185 G CA 0.170 45.195 45.100 -0.125 0.000 0.959 185 G HN 0.126 nan 8.290 nan 0.000 0.524 186 K N -0.515 119.822 120.400 -0.105 0.000 2.550 186 K HA 0.489 4.809 4.320 -0.001 0.000 0.205 186 K C 0.730 177.319 176.600 -0.018 0.000 1.429 186 K CA 0.609 56.862 56.287 -0.055 0.000 0.997 186 K CB 0.542 33.008 32.500 -0.056 0.000 1.328 186 K HN 0.097 nan 8.250 nan 0.000 0.546 187 A N 0.151 122.955 122.820 -0.028 0.000 2.340 187 A HA 0.764 5.084 4.320 -0.001 0.000 0.331 187 A C -1.038 176.419 177.584 -0.213 0.000 1.140 187 A CA -0.458 51.553 52.037 -0.042 0.000 0.801 187 A CB 1.390 20.455 19.000 0.108 0.000 1.234 187 A HN 0.144 nan 8.150 nan 0.000 0.469 188 T N 2.032 116.552 114.554 -0.057 0.000 2.991 188 T HA 0.499 4.849 4.350 -0.001 0.000 0.303 188 T C -0.809 173.965 174.700 0.123 0.000 1.015 188 T CA -0.037 62.099 62.100 0.060 0.000 1.007 188 T CB 0.631 69.481 68.868 -0.030 0.000 1.034 188 T HN 0.475 nan 8.240 nan 0.000 0.446 189 I N 3.625 124.358 120.570 0.272 0.000 2.406 189 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 189 I C 0.354 176.537 176.117 0.109 0.000 0.999 189 I CA -0.727 60.631 61.300 0.097 0.000 1.124 189 I CB 1.993 40.017 38.000 0.040 0.000 1.289 189 I HN 0.707 nan 8.210 nan 0.000 0.441 190 T N 2.225 116.870 114.554 0.151 0.000 2.896 190 T HA 0.908 5.257 4.350 -0.001 0.000 0.297 190 T C -0.844 174.026 174.700 0.284 0.000 1.108 190 T CA -0.977 61.223 62.100 0.168 0.000 1.004 190 T CB 2.450 71.386 68.868 0.113 0.000 1.159 190 T HN 0.787 nan 8.240 nan 0.000 0.499 191 A N 1.301 124.257 122.820 0.228 0.000 2.491 191 A HA 0.596 4.916 4.320 -0.001 0.000 0.293 191 A C -1.378 176.309 177.584 0.172 0.000 1.047 191 A CA -0.758 51.413 52.037 0.224 0.000 0.735 191 A CB 1.518 20.589 19.000 0.119 0.000 1.281 191 A HN 0.878 nan 8.150 nan 0.000 0.398 192 D N 2.254 122.785 120.400 0.217 0.000 2.295 192 D HA 0.251 4.891 4.640 -0.001 0.000 0.248 192 D C 1.375 177.709 176.300 0.057 0.000 1.154 192 D CA 0.711 54.792 54.000 0.135 0.000 0.857 192 D CB 1.786 42.693 40.800 0.177 0.000 1.117 192 D HN 0.522 nan 8.370 nan 0.000 0.468 193 T N 2.080 116.652 114.554 0.030 0.000 2.684 193 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 193 T C 1.916 176.606 174.700 -0.016 0.000 1.036 193 T CA 2.621 64.720 62.100 -0.001 0.000 1.148 193 T CB -0.036 68.829 68.868 -0.005 0.000 0.863 193 T HN 0.507 nan 8.240 nan 0.000 0.436 194 S N 1.216 116.913 115.700 -0.004 0.000 2.357 194 S HA -0.102 4.368 4.470 -0.001 0.000 0.221 194 S C 2.439 177.030 174.600 -0.014 0.000 1.031 194 S CA 1.644 59.837 58.200 -0.012 0.000 0.982 194 S CB -1.079 62.120 63.200 -0.002 0.000 0.853 194 S HN 0.741 nan 8.310 nan 0.000 0.458 195 S N 2.222 117.928 115.700 0.010 0.000 2.442 195 S HA -0.129 4.341 4.470 -0.001 0.000 0.236 195 S C 1.006 175.583 174.600 -0.039 0.000 1.007 195 S CA 0.942 59.149 58.200 0.011 0.000 0.965 195 S CB -1.165 62.080 63.200 0.075 0.000 0.773 195 S HN 0.697 nan 8.310 nan 0.000 0.504 196 N N 1.006 119.672 118.700 -0.056 0.000 2.727 196 N HA -0.141 4.598 4.740 -0.001 0.000 0.251 196 N C -1.234 174.187 175.510 -0.149 0.000 1.040 196 N CA 1.175 54.153 53.050 -0.121 0.000 0.712 196 N CB -1.362 37.026 38.487 -0.165 0.000 0.912 196 N HN 0.575 nan 8.380 nan 0.000 0.545 197 T N 0.026 114.504 114.554 -0.126 0.000 2.923 197 T HA 0.699 5.049 4.350 -0.001 0.000 0.311 197 T C -0.846 173.693 174.700 -0.269 0.000 1.183 197 T CA 0.068 62.033 62.100 -0.224 0.000 1.020 197 T CB 1.897 70.580 68.868 -0.307 0.000 1.165 197 T HN 0.426 nan 8.240 nan 0.000 0.482 198 A N 1.936 124.607 122.820 -0.248 0.000 2.340 198 A HA 0.889 5.208 4.320 -0.001 0.000 0.331 198 A C -1.804 175.729 177.584 -0.085 0.000 1.140 198 A CA -0.615 51.397 52.037 -0.042 0.000 0.801 198 A CB 0.789 19.886 19.000 0.161 0.000 1.234 198 A HN 0.759 nan 8.150 nan 0.000 0.469 199 Y N 0.359 120.812 120.300 0.255 0.000 2.425 199 Y HA 0.604 5.154 4.550 -0.001 0.000 0.344 199 Y C -0.391 175.380 175.900 -0.216 0.000 0.969 199 Y CA -0.887 57.259 58.100 0.078 0.000 1.052 199 Y CB 1.924 40.381 38.460 -0.006 0.000 1.215 199 Y HN 0.604 nan 8.280 nan 0.000 0.451 200 L N 3.400 124.276 121.223 -0.580 0.000 2.322 200 L HA 0.561 4.900 4.340 -0.001 0.000 0.281 200 L C -0.873 175.692 176.870 -0.509 0.000 1.014 200 L CA -0.413 53.832 54.840 -0.992 0.000 0.815 200 L CB 1.647 42.438 42.059 -2.112 0.000 1.247 200 L HN 0.753 nan 8.230 nan 0.000 0.421 201 Q N 4.937 124.537 119.800 -0.334 0.000 2.304 201 Q HA 0.572 4.911 4.340 -0.001 0.000 0.270 201 Q C -2.045 173.842 176.000 -0.187 0.000 1.035 201 Q CA -0.636 55.033 55.803 -0.225 0.000 0.781 201 Q CB 1.721 30.375 28.738 -0.141 0.000 1.261 201 Q HN 0.735 nan 8.270 nan 0.000 0.444 202 L N 2.903 124.018 121.223 -0.180 0.000 2.341 202 L HA 0.561 4.901 4.340 -0.001 0.000 0.278 202 L C 0.223 177.039 176.870 -0.089 0.000 1.005 202 L CA -0.683 54.090 54.840 -0.112 0.000 0.818 202 L CB 2.033 44.019 42.059 -0.121 0.000 1.259 202 L HN 0.708 nan 8.230 nan 0.000 0.418 203 T N -1.576 112.939 114.554 -0.065 0.000 2.944 203 T HA 0.402 4.752 4.350 -0.001 0.000 0.284 203 T C 0.424 175.097 174.700 -0.045 0.000 1.010 203 T CA -0.133 61.932 62.100 -0.058 0.000 1.025 203 T CB 1.534 70.366 68.868 -0.060 0.000 1.079 203 T HN 0.772 nan 8.240 nan 0.000 0.516 204 S N 0.834 116.509 115.700 -0.041 0.000 3.247 204 S HA -0.145 4.325 4.470 -0.001 0.000 0.341 204 S C 0.327 174.911 174.600 -0.027 0.000 0.924 204 S CA -0.048 58.132 58.200 -0.033 0.000 1.323 204 S CB -2.345 60.834 63.200 -0.034 0.000 0.918 204 S HN 0.769 nan 8.310 nan 0.000 0.523 205 L N 1.251 122.460 121.223 -0.024 0.000 2.483 205 L HA 0.352 4.692 4.340 -0.001 0.000 0.277 205 L C 1.195 178.063 176.870 -0.003 0.000 1.248 205 L CA 0.315 55.148 54.840 -0.011 0.000 0.825 205 L CB 0.067 42.118 42.059 -0.013 0.000 1.096 205 L HN 0.703 nan 8.230 nan 0.000 0.512 206 T N -1.154 113.407 114.554 0.012 0.000 2.821 206 T HA 0.050 4.400 4.350 -0.001 0.000 0.306 206 T C 0.589 175.305 174.700 0.027 0.000 1.313 206 T CA -0.306 61.801 62.100 0.012 0.000 1.012 206 T CB 1.867 70.737 68.868 0.003 0.000 1.298 206 T HN 0.657 nan 8.240 nan 0.000 0.502 207 S N 0.651 116.364 115.700 0.021 0.000 2.387 207 S HA -0.156 4.313 4.470 -0.001 0.000 0.230 207 S C 1.378 176.001 174.600 0.040 0.000 1.035 207 S CA 2.214 60.430 58.200 0.028 0.000 1.014 207 S CB -0.332 62.879 63.200 0.019 0.000 0.836 207 S HN 0.735 nan 8.310 nan 0.000 0.466 208 E N -0.727 119.495 120.200 0.036 0.000 2.321 208 E HA 0.093 4.442 4.350 -0.001 0.000 0.189 208 E C 0.022 176.671 176.600 0.083 0.000 1.125 208 E CA 0.126 56.554 56.400 0.047 0.000 1.005 208 E CB 0.062 29.777 29.700 0.025 0.000 1.140 208 E HN 0.365 nan 8.360 nan 0.000 0.457 209 D N 0.615 121.077 120.400 0.104 0.000 2.479 209 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 209 D C -0.163 176.269 176.300 0.221 0.000 1.104 209 D CA 0.221 54.329 54.000 0.180 0.000 0.849 209 D CB 0.596 41.471 40.800 0.126 0.000 1.072 209 D HN 0.017 nan 8.370 nan 0.000 0.502 210 T N 1.699 116.335 114.554 0.137 0.000 2.758 210 T HA 0.453 4.803 4.350 -0.001 0.000 0.281 210 T C 0.120 174.896 174.700 0.127 0.000 0.963 210 T CA 0.266 62.441 62.100 0.125 0.000 1.201 210 T CB 0.334 69.246 68.868 0.074 0.000 0.906 210 T HN 0.165 nan 8.240 nan 0.000 0.528 211 A N 3.332 126.255 122.820 0.172 0.000 2.549 211 A HA 0.577 4.896 4.320 -0.001 0.000 0.291 211 A C -0.938 176.640 177.584 -0.009 0.000 1.034 211 A CA -0.869 51.176 52.037 0.013 0.000 0.655 211 A CB 0.784 19.689 19.000 -0.158 0.000 1.299 211 A HN 0.535 nan 8.150 nan 0.000 0.427 212 V N 1.079 120.892 119.914 -0.167 0.000 2.546 212 V HA 0.477 4.596 4.120 -0.001 0.000 0.284 212 V C -0.950 174.883 176.094 -0.435 0.000 1.050 212 V CA 0.086 62.269 62.300 -0.196 0.000 0.981 212 V CB 0.566 32.236 31.823 -0.256 0.000 0.990 212 V HN 0.664 nan 8.190 nan 0.000 0.474 213 Y N 3.773 123.955 120.300 -0.197 0.000 2.364 213 Y HA 0.673 5.223 4.550 -0.001 0.000 0.340 213 Y C -0.386 175.484 175.900 -0.049 0.000 0.975 213 Y CA -0.816 57.277 58.100 -0.010 0.000 1.089 213 Y CB 1.522 40.088 38.460 0.177 0.000 1.192 213 Y HN 0.531 nan 8.280 nan 0.000 0.454 214 Y N 1.039 121.587 120.300 0.413 0.000 2.562 214 Y HA 0.672 5.222 4.550 -0.001 0.000 0.343 214 Y C -0.043 175.821 175.900 -0.059 0.000 1.025 214 Y CA -1.302 56.952 58.100 0.256 0.000 1.082 214 Y CB 1.601 40.309 38.460 0.414 0.000 1.264 214 Y HN 0.689 nan 8.280 nan 0.000 0.478 215 c N 0.292 118.774 118.600 -0.196 0.000 2.561 215 c HA 1.022 5.591 4.570 -0.001 0.000 0.319 215 c C -0.423 173.444 174.090 -0.370 0.000 1.198 215 c CA -1.026 54.886 56.329 -0.696 0.000 1.665 215 c CB 0.582 42.394 42.510 -1.163 0.000 2.258 215 c HN 1.038 nan 8.230 nan 0.000 0.493 216 A N 3.058 125.667 122.820 -0.353 0.000 2.480 216 A HA 0.811 5.130 4.320 -0.001 0.000 0.289 216 A C -3.141 174.408 177.584 -0.059 0.000 1.044 216 A CA -0.852 50.993 52.037 -0.320 0.000 0.761 216 A CB 1.183 19.711 19.000 -0.788 0.000 1.289 216 A HN 0.753 nan 8.150 nan 0.000 0.401 217 P HA 0.300 nan 4.420 nan 0.000 0.275 217 P C -1.115 176.264 177.300 0.132 0.000 1.276 217 P CA 0.335 63.455 63.100 0.033 0.000 0.782 217 P CB 0.062 31.593 31.700 -0.281 0.000 0.851 218 F N 4.447 124.500 119.950 0.171 0.000 2.553 218 F HA 0.646 5.172 4.527 -0.001 0.000 0.335 218 F C -0.215 175.673 175.800 0.147 0.000 1.148 218 F CA -0.230 57.803 58.000 0.055 0.000 0.963 218 F CB 1.394 40.305 39.000 -0.150 0.000 1.217 218 F HN 0.691 nan 8.300 nan 0.000 0.441 219 G N 4.109 112.643 108.800 -0.444 0.000 2.528 219 G HA2 0.202 4.161 3.960 -0.001 0.000 0.681 219 G HA3 0.202 4.161 3.960 -0.001 0.000 0.681 219 G C -0.904 173.859 174.900 -0.228 0.000 1.340 219 G CA -0.182 44.547 45.100 -0.619 0.000 0.855 219 G HN 1.073 nan 8.290 nan 0.000 0.649 220 Y N -1.012 119.016 120.300 -0.453 0.000 2.852 220 Y HA -0.366 4.184 4.550 -0.001 0.000 0.469 220 Y C 1.809 177.445 175.900 -0.441 0.000 1.171 220 Y CA 2.543 60.386 58.100 -0.428 0.000 2.627 220 Y CB -1.419 36.863 38.460 -0.297 0.000 1.196 220 Y HN 0.844 nan 8.280 nan 0.000 0.624 221 Y N -0.412 119.937 120.300 0.081 0.000 2.625 221 Y HA 0.451 5.001 4.550 -0.001 0.000 0.285 221 Y C 1.060 176.950 175.900 -0.017 0.000 1.168 221 Y CA 0.371 58.487 58.100 0.027 0.000 1.250 221 Y CB 0.460 38.943 38.460 0.039 0.000 1.130 221 Y HN 0.169 nan 8.280 nan 0.000 0.526 222 V N -2.487 117.440 119.914 0.021 0.000 3.161 222 V HA 0.145 4.264 4.120 -0.001 0.000 0.221 222 V C 0.699 176.754 176.094 -0.065 0.000 1.296 222 V CA 0.548 62.793 62.300 -0.091 0.000 1.306 222 V CB 1.006 32.655 31.823 -0.291 0.000 1.171 222 V HN 0.092 nan 8.190 nan 0.000 0.513 223 S N 1.016 116.652 115.700 -0.105 0.000 2.539 223 S HA 0.126 4.596 4.470 -0.001 0.000 0.185 223 S C 0.582 175.054 174.600 -0.213 0.000 1.181 223 S CA -0.029 58.041 58.200 -0.216 0.000 1.216 223 S CB -0.072 63.062 63.200 -0.111 0.000 1.476 223 S HN 0.696 nan 8.310 nan 0.000 0.395 224 D N 0.952 121.215 120.400 -0.229 0.000 2.403 224 D HA -0.134 4.506 4.640 -0.001 0.000 0.227 224 D C 0.952 177.245 176.300 -0.012 0.000 0.995 224 D CA 0.809 54.669 54.000 -0.234 0.000 0.928 224 D CB -0.400 40.241 40.800 -0.266 0.000 0.887 224 D HN 0.798 nan 8.370 nan 0.000 0.529 225 Y N -1.529 118.848 120.300 0.128 0.000 2.483 225 Y HA 0.716 5.266 4.550 -0.001 0.000 0.258 225 Y C 0.774 176.743 175.900 0.115 0.000 1.083 225 Y CA -0.399 57.763 58.100 0.102 0.000 1.283 225 Y CB 0.246 38.712 38.460 0.010 0.000 1.178 225 Y HN 0.176 nan 8.280 nan 0.000 0.515 226 A N 0.445 123.188 122.820 -0.128 0.000 2.428 226 A HA 0.580 4.900 4.320 -0.001 0.000 0.304 226 A C -1.634 175.642 177.584 -0.514 0.000 1.085 226 A CA -1.038 50.798 52.037 -0.335 0.000 0.605 226 A CB 0.055 19.023 19.000 -0.053 0.000 1.393 226 A HN 0.126 nan 8.150 nan 0.000 0.541 227 M N 1.258 120.574 119.600 -0.473 0.000 2.152 227 M HA 0.438 4.918 4.480 -0.001 0.000 0.354 227 M C 0.874 177.083 176.300 -0.150 0.000 1.173 227 M CA -0.023 55.034 55.300 -0.405 0.000 1.110 227 M CB 1.197 33.466 32.600 -0.553 0.000 1.366 227 M HN 0.911 nan 8.290 nan 0.000 0.415 228 A N 3.038 125.681 122.820 -0.296 0.000 2.044 228 A HA 0.157 4.477 4.320 -0.001 0.000 0.213 228 A C 0.082 177.419 177.584 -0.412 0.000 1.169 228 A CA 0.797 52.617 52.037 -0.362 0.000 0.724 228 A CB 0.270 18.896 19.000 -0.624 0.000 0.840 228 A HN 0.687 nan 8.150 nan 0.000 0.463 229 Y N -2.269 118.009 120.300 -0.036 0.000 2.409 229 Y HA 0.524 5.074 4.550 -0.001 0.000 0.339 229 Y C -0.676 175.145 175.900 -0.133 0.000 1.033 229 Y CA -0.949 57.161 58.100 0.016 0.000 1.094 229 Y CB 1.131 39.541 38.460 -0.085 0.000 1.210 229 Y HN 0.275 nan 8.280 nan 0.000 0.456 230 W N 0.211 121.563 121.300 0.088 0.000 3.033 230 W HA 0.667 5.327 4.660 -0.001 0.000 0.336 230 W C 0.175 176.748 176.519 0.089 0.000 1.173 230 W CA -1.318 56.044 57.345 0.027 0.000 1.185 230 W CB 1.368 30.761 29.460 -0.112 0.000 1.425 230 W HN 0.703 nan 8.180 nan 0.000 0.536 231 G N 0.619 109.617 108.800 0.330 0.000 2.621 231 G HA2 0.172 4.132 3.960 -0.001 0.000 0.271 231 G HA3 0.172 4.132 3.960 -0.001 0.000 0.271 231 G C 0.341 175.476 174.900 0.392 0.000 1.236 231 G CA -0.246 45.019 45.100 0.274 0.000 0.958 231 G HN 0.425 nan 8.290 nan 0.000 0.512 232 Q N -0.518 119.461 119.800 0.299 0.000 2.311 232 Q HA 0.151 4.491 4.340 -0.001 0.000 0.203 232 Q C 1.194 177.415 176.000 0.368 0.000 0.954 232 Q CA 1.020 57.004 55.803 0.301 0.000 0.885 232 Q CB 0.218 29.068 28.738 0.187 0.000 0.963 232 Q HN 1.184 nan 8.270 nan 0.000 0.471 233 G N 1.000 109.962 108.800 0.270 0.000 3.445 233 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 233 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 233 G C -0.581 174.301 174.900 -0.030 0.000 1.113 233 G CA -0.286 44.727 45.100 -0.145 0.000 0.974 233 G HN 0.017 nan 8.290 nan 0.000 0.492 234 T N 2.330 116.914 114.554 0.050 0.000 2.723 234 T HA 0.485 4.834 4.350 -0.001 0.000 0.297 234 T C 0.891 175.660 174.700 0.115 0.000 0.925 234 T CA 0.609 62.777 62.100 0.114 0.000 1.030 234 T CB 1.211 70.186 68.868 0.179 0.000 0.905 234 T HN 0.975 nan 8.240 nan 0.000 0.502 235 S N 3.561 119.306 115.700 0.074 0.000 2.474 235 S HA 0.409 4.879 4.470 -0.001 0.000 0.276 235 S C -0.163 174.498 174.600 0.101 0.000 1.227 235 S CA -0.631 57.616 58.200 0.080 0.000 1.050 235 S CB 0.098 63.327 63.200 0.049 0.000 0.939 235 S HN 0.470 nan 8.310 nan 0.000 0.490 236 V N 5.531 125.536 119.914 0.151 0.000 2.540 236 V HA 0.556 4.675 4.120 -0.001 0.000 0.302 236 V C -0.045 176.111 176.094 0.104 0.000 1.035 236 V CA -0.581 61.787 62.300 0.112 0.000 0.873 236 V CB 2.108 33.988 31.823 0.095 0.000 0.992 236 V HN 0.940 nan 8.190 nan 0.000 0.428 237 T N 3.715 118.306 114.554 0.061 0.000 2.900 237 T HA 0.703 5.052 4.350 -0.001 0.000 0.295 237 T C -0.887 173.834 174.700 0.036 0.000 1.044 237 T CA -0.537 61.595 62.100 0.052 0.000 0.995 237 T CB 2.032 70.925 68.868 0.041 0.000 1.072 237 T HN 0.342 nan 8.240 nan 0.000 0.473 238 V N 1.895 121.830 119.914 0.035 0.000 2.488 238 V HA 0.494 4.614 4.120 -0.001 0.000 0.293 238 V C 0.544 176.650 176.094 0.020 0.000 1.027 238 V CA -0.448 61.866 62.300 0.023 0.000 0.862 238 V CB 1.534 33.370 31.823 0.023 0.000 1.008 238 V HN 0.985 nan 8.190 nan 0.000 0.428 239 S N 3.163 118.872 115.700 0.015 0.000 2.807 239 S HA 0.397 4.866 4.470 -0.001 0.000 0.247 239 S C 0.629 175.234 174.600 0.008 0.000 1.078 239 S CA 0.773 58.980 58.200 0.013 0.000 0.867 239 S CB 0.429 63.636 63.200 0.012 0.000 0.797 239 S HN 1.235 nan 8.310 nan 0.000 0.515 240 S N 0.000 115.704 115.700 0.006 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 240 S CA 0.000 58.202 58.200 0.003 0.000 1.107 240 S CB 0.000 63.202 63.200 0.003 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517