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 1p0h_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALDWRSALTA DEQRSVRALV TATTAVDGVA PVGEQVLREL GQQRTEHLLV DATA SEQUENCE AGSRPGGPII GYLNLSPPXX XGGAMAELVV HPQSRRRGIG TAMARAALAK DATA SEQUENCE TAGRNQFWAH GTLDPARATA SALGLVGVRE LIQMRRPLRD IPEPTIPDGV DATA SEQUENCE VIRTYAGTSD DAELLRVNNA AFAGHPEQGG WTAVQLAERR GEAWFDPDGL DATA SEQUENCE ILAFGDXXXX XXGRLLGFHW TKVHPDHPGL GEVYVLGVDP AAQRRGLGQM DATA SEQUENCE LTSIGIVSLA RRLXXXXXXX XXVEPAVLLY VESDNVAAVR TYQSLGFTTY DATA SEQUENCE SVDTAYAL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.553 177.584 -0.051 0.000 1.274 3 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 4 L N 3.017 124.191 121.223 -0.081 0.000 2.260 4 L HA 0.375 4.720 4.340 0.008 0.000 0.289 4 L C -0.769 175.986 176.870 -0.191 0.000 1.057 4 L CA -0.502 54.235 54.840 -0.172 0.000 0.811 4 L CB 0.985 42.896 42.059 -0.247 0.000 1.184 4 L HN 0.572 nan 8.230 nan 0.000 0.429 5 D N 3.216 123.519 120.400 -0.162 0.000 2.329 5 D HA 0.161 4.806 4.640 0.008 0.000 0.232 5 D C -0.615 175.632 176.300 -0.088 0.000 1.088 5 D CA -0.282 53.675 54.000 -0.073 0.000 0.835 5 D CB 1.072 41.871 40.800 -0.002 0.000 1.078 5 D HN 0.211 nan 8.370 nan 0.000 0.495 6 W N 2.611 123.931 121.300 0.034 0.000 2.251 6 W HA 0.107 4.772 4.660 0.009 0.000 0.327 6 W C 1.105 177.662 176.519 0.065 0.000 1.361 6 W CA -0.274 57.096 57.345 0.042 0.000 1.234 6 W CB 0.691 30.164 29.460 0.022 0.000 1.212 6 W HN -0.087 nan 8.180 nan 0.000 0.557 7 R N 1.542 122.240 120.500 0.330 0.000 2.589 7 R HA 0.247 4.591 4.340 0.008 0.000 0.293 7 R C 0.783 177.291 176.300 0.346 0.000 0.963 7 R CA -0.412 55.849 56.100 0.268 0.000 0.905 7 R CB 1.627 32.053 30.300 0.209 0.000 1.144 7 R HN 0.594 nan 8.270 nan 0.000 0.459 8 S N -0.463 115.386 115.700 0.249 0.000 2.511 8 S HA 0.347 4.821 4.470 0.008 0.000 0.214 8 S C 0.542 175.288 174.600 0.243 0.000 0.997 8 S CA 0.131 58.472 58.200 0.235 0.000 0.908 8 S CB 0.578 63.859 63.200 0.134 0.000 0.803 8 S HN 0.679 nan 8.310 nan 0.000 0.504 9 A N 0.540 123.463 122.820 0.173 0.000 2.609 9 A HA 0.780 5.105 4.320 0.008 0.000 0.291 9 A C -1.666 175.911 177.584 -0.013 0.000 1.096 9 A CA -0.874 51.211 52.037 0.080 0.000 0.684 9 A CB 0.978 20.016 19.000 0.064 0.000 1.282 9 A HN 0.347 nan 8.150 nan 0.000 0.412 10 L N 1.039 122.218 121.223 -0.074 0.000 2.401 10 L HA 0.612 4.956 4.340 0.008 0.000 0.266 10 L C 0.763 177.604 176.870 -0.049 0.000 0.991 10 L CA -0.831 53.954 54.840 -0.091 0.000 0.818 10 L CB 2.424 44.372 42.059 -0.186 0.000 1.321 10 L HN 0.984 nan 8.230 nan 0.000 0.413 11 T N -1.259 113.275 114.554 -0.033 0.000 2.766 11 T HA 0.303 4.657 4.350 0.008 0.000 0.295 11 T C 1.269 175.952 174.700 -0.029 0.000 1.024 11 T CA 0.097 62.184 62.100 -0.022 0.000 1.018 11 T CB 1.376 70.236 68.868 -0.014 0.000 1.002 11 T HN 0.675 nan 8.240 nan 0.000 0.532 12 A N 0.954 123.762 122.820 -0.020 0.000 1.908 12 A HA -0.100 4.224 4.320 0.008 0.000 0.218 12 A C 2.042 179.611 177.584 -0.025 0.000 1.181 12 A CA 1.829 53.854 52.037 -0.021 0.000 0.627 12 A CB -1.059 17.933 19.000 -0.013 0.000 0.818 12 A HN 0.906 nan 8.150 nan 0.000 0.445 13 D N -0.339 120.049 120.400 -0.021 0.000 2.117 13 D HA -0.117 4.527 4.640 0.008 0.000 0.197 13 D C 1.913 178.196 176.300 -0.029 0.000 0.987 13 D CA 1.474 55.462 54.000 -0.020 0.000 0.829 13 D CB -0.437 40.354 40.800 -0.014 0.000 0.961 13 D HN 0.658 nan 8.370 nan 0.000 0.460 14 E N 0.410 120.590 120.200 -0.033 0.000 2.110 14 E HA -0.161 4.193 4.350 0.008 0.000 0.193 14 E C 2.170 178.727 176.600 -0.072 0.000 0.988 14 E CA 0.699 57.074 56.400 -0.042 0.000 0.804 14 E CB -0.014 29.662 29.700 -0.040 0.000 0.745 14 E HN 0.376 nan 8.360 nan 0.000 0.458 15 Q N 0.250 120.004 119.800 -0.075 0.000 2.084 15 Q HA -0.132 4.212 4.340 0.008 0.000 0.202 15 Q C 2.174 178.123 176.000 -0.085 0.000 0.978 15 Q CA 1.076 56.822 55.803 -0.094 0.000 0.844 15 Q CB -0.075 28.622 28.738 -0.069 0.000 0.898 15 Q HN 0.179 nan 8.270 nan 0.000 0.426 16 R N -0.164 120.302 120.500 -0.056 0.000 2.092 16 R HA -0.064 4.281 4.340 0.008 0.000 0.231 16 R C 2.494 178.766 176.300 -0.047 0.000 1.119 16 R CA 1.251 57.324 56.100 -0.044 0.000 0.970 16 R CB -0.299 29.984 30.300 -0.028 0.000 0.864 16 R HN 0.074 nan 8.270 nan 0.000 0.440 17 S N 0.207 115.879 115.700 -0.047 0.000 2.383 17 S HA -0.062 4.412 4.470 0.008 0.000 0.227 17 S C 1.972 176.537 174.600 -0.059 0.000 1.026 17 S CA 0.756 58.934 58.200 -0.036 0.000 0.981 17 S CB 0.027 63.215 63.200 -0.021 0.000 0.818 17 S HN 0.079 nan 8.310 nan 0.000 0.472 18 V N 2.079 121.920 119.914 -0.122 0.000 2.343 18 V HA -0.132 3.993 4.120 0.008 0.000 0.247 18 V C 2.528 178.515 176.094 -0.179 0.000 1.051 18 V CA 1.792 63.954 62.300 -0.229 0.000 1.036 18 V CB -0.625 30.903 31.823 -0.492 0.000 0.654 18 V HN 0.428 nan 8.190 nan 0.000 0.451 19 R N 0.179 120.598 120.500 -0.135 0.000 2.096 19 R HA -0.125 4.219 4.340 0.008 0.000 0.235 19 R C 2.396 178.664 176.300 -0.052 0.000 1.127 19 R CA 1.418 57.465 56.100 -0.089 0.000 0.968 19 R CB -0.566 29.695 30.300 -0.065 0.000 0.861 19 R HN 0.545 nan 8.270 nan 0.000 0.440 20 A N 1.222 124.021 122.820 -0.037 0.000 1.930 20 A HA -0.141 4.184 4.320 0.008 0.000 0.217 20 A C 2.075 179.667 177.584 0.013 0.000 1.175 20 A CA 0.988 53.021 52.037 -0.006 0.000 0.627 20 A CB -0.351 18.652 19.000 0.006 0.000 0.815 20 A HN 0.251 nan 8.150 nan 0.000 0.443 21 L N -0.141 121.090 121.223 0.014 0.000 2.056 21 L HA -0.068 4.277 4.340 0.008 0.000 0.207 21 L C 2.303 179.171 176.870 -0.003 0.000 1.078 21 L CA 1.858 56.727 54.840 0.050 0.000 0.749 21 L CB -0.570 41.529 42.059 0.068 0.000 0.901 21 L HN 0.122 nan 8.230 nan 0.000 0.433 22 V N -0.454 119.445 119.914 -0.024 0.000 2.295 22 V HA -0.292 3.833 4.120 0.008 0.000 0.246 22 V C 2.494 178.566 176.094 -0.036 0.000 1.049 22 V CA 2.288 64.571 62.300 -0.028 0.000 1.024 22 V CB -1.101 30.697 31.823 -0.041 0.000 0.648 22 V HN 0.553 nan 8.190 nan 0.000 0.447 23 T N 0.301 114.835 114.554 -0.033 0.000 2.746 23 T HA -0.133 4.222 4.350 0.008 0.000 0.267 23 T C 2.039 176.718 174.700 -0.034 0.000 1.039 23 T CA 1.551 63.634 62.100 -0.029 0.000 1.142 23 T CB -0.401 68.456 68.868 -0.020 0.000 0.866 23 T HN 0.566 nan 8.240 nan 0.000 0.444 24 A N 1.119 123.918 122.820 -0.035 0.000 1.933 24 A HA -0.105 4.220 4.320 0.008 0.000 0.218 24 A C 2.525 180.029 177.584 -0.133 0.000 1.175 24 A CA 1.938 53.942 52.037 -0.056 0.000 0.628 24 A CB -1.052 17.945 19.000 -0.005 0.000 0.814 24 A HN 0.466 nan 8.150 nan 0.000 0.444 25 T N -0.413 114.054 114.554 -0.146 0.000 2.812 25 T HA -0.079 4.275 4.350 0.008 0.000 0.264 25 T C 1.999 176.653 174.700 -0.077 0.000 1.042 25 T CA 1.752 63.764 62.100 -0.146 0.000 1.140 25 T CB -0.456 68.347 68.868 -0.108 0.000 0.870 25 T HN 0.542 nan 8.240 nan 0.000 0.445 26 T N 2.200 116.722 114.554 -0.054 0.000 2.759 26 T HA -0.071 4.284 4.350 0.008 0.000 0.269 26 T C 2.378 177.058 174.700 -0.034 0.000 1.042 26 T CA 1.151 63.229 62.100 -0.037 0.000 1.140 26 T CB -0.509 68.338 68.868 -0.036 0.000 0.864 26 T HN 0.429 nan 8.240 nan 0.000 0.455 27 A N 0.809 123.606 122.820 -0.038 0.000 1.902 27 A HA -0.047 4.277 4.320 0.008 0.000 0.217 27 A C 2.566 180.134 177.584 -0.027 0.000 1.181 27 A CA 1.458 53.477 52.037 -0.029 0.000 0.623 27 A CB -0.824 18.161 19.000 -0.024 0.000 0.818 27 A HN 0.386 nan 8.150 nan 0.000 0.443 28 V N 0.015 119.906 119.914 -0.039 0.000 2.379 28 V HA -0.119 4.005 4.120 0.008 0.000 0.243 28 V C 1.872 177.952 176.094 -0.024 0.000 1.035 28 V CA 2.005 64.285 62.300 -0.032 0.000 1.035 28 V CB -0.639 31.153 31.823 -0.051 0.000 0.673 28 V HN 0.433 nan 8.190 nan 0.000 0.457 29 D N -0.006 120.378 120.400 -0.026 0.000 2.289 29 D HA 0.121 4.765 4.640 0.008 0.000 0.207 29 D C 1.901 178.198 176.300 -0.005 0.000 0.966 29 D CA 1.244 55.237 54.000 -0.011 0.000 0.868 29 D CB 0.184 40.982 40.800 -0.003 0.000 0.943 29 D HN 0.487 nan 8.370 nan 0.000 0.514 30 G N -0.296 108.498 108.800 -0.009 0.000 2.179 30 G HA2 -0.256 3.709 3.960 0.008 0.000 0.260 30 G HA3 -0.256 3.709 3.960 0.008 0.000 0.260 30 G C 0.192 175.096 174.900 0.006 0.000 0.977 30 G CA 0.507 45.605 45.100 -0.004 0.000 0.641 30 G HN 0.308 nan 8.290 nan 0.000 0.533 31 V N 0.211 120.130 119.914 0.009 0.000 2.760 31 V HA 0.807 4.932 4.120 0.008 0.000 0.309 31 V C 0.506 176.598 176.094 -0.003 0.000 1.077 31 V CA -0.668 61.645 62.300 0.021 0.000 0.910 31 V CB 1.770 33.623 31.823 0.051 0.000 1.008 31 V HN 1.271 nan 8.190 nan 0.000 0.424 32 A N 6.299 129.094 122.820 -0.041 0.000 2.450 32 A HA 0.541 4.866 4.320 0.008 0.000 0.255 32 A C -1.002 176.527 177.584 -0.091 0.000 1.096 32 A CA -0.882 51.108 52.037 -0.079 0.000 0.778 32 A CB 0.213 19.138 19.000 -0.124 0.000 1.031 32 A HN 0.716 nan 8.150 nan 0.000 0.494 33 P HA 0.001 nan 4.420 nan 0.000 0.227 33 P C 0.311 177.698 177.300 0.145 0.000 1.161 33 P CA 1.357 64.507 63.100 0.084 0.000 0.788 33 P CB -0.278 31.477 31.700 0.093 0.000 0.822 34 V N -4.035 115.883 119.914 0.006 0.000 2.962 34 V HA 0.903 5.028 4.120 0.008 0.000 0.313 34 V C 0.165 176.145 176.094 -0.191 0.000 1.099 34 V CA -0.841 61.496 62.300 0.061 0.000 0.971 34 V CB 1.377 33.325 31.823 0.208 0.000 1.028 34 V HN 0.057 nan 8.190 nan 0.000 0.430 35 G N 0.977 109.707 108.800 -0.116 0.000 2.616 35 G HA2 0.393 4.357 3.960 0.008 0.000 0.268 35 G HA3 0.393 4.357 3.960 0.008 0.000 0.268 35 G C 0.292 175.151 174.900 -0.068 0.000 1.213 35 G CA -0.027 44.968 45.100 -0.175 0.000 0.926 35 G HN 0.925 nan 8.290 nan 0.000 0.523 36 E N -0.776 119.376 120.200 -0.080 0.000 2.153 36 E HA -0.183 4.172 4.350 0.008 0.000 0.194 36 E C 2.300 178.901 176.600 0.001 0.000 0.988 36 E CA 1.114 57.489 56.400 -0.042 0.000 0.811 36 E CB 0.109 29.774 29.700 -0.058 0.000 0.746 36 E HN 0.495 nan 8.360 nan 0.000 0.466 37 Q N 0.860 120.667 119.800 0.013 0.000 2.123 37 Q HA -0.095 4.250 4.340 0.008 0.000 0.199 37 Q C 2.070 178.116 176.000 0.077 0.000 0.966 37 Q CA 0.965 56.795 55.803 0.044 0.000 0.845 37 Q CB -0.118 28.648 28.738 0.046 0.000 0.907 37 Q HN 0.079 nan 8.270 nan 0.000 0.439 38 V N 0.475 120.448 119.914 0.099 0.000 2.332 38 V HA -0.272 3.853 4.120 0.008 0.000 0.248 38 V C 2.247 178.420 176.094 0.131 0.000 1.055 38 V CA 1.750 64.144 62.300 0.156 0.000 1.038 38 V CB -0.559 31.392 31.823 0.213 0.000 0.651 38 V HN 0.393 nan 8.190 nan 0.000 0.450 39 L N -0.679 120.585 121.223 0.069 0.000 2.083 39 L HA -0.183 4.162 4.340 0.008 0.000 0.209 39 L C 2.689 179.584 176.870 0.042 0.000 1.083 39 L CA 1.592 56.450 54.840 0.031 0.000 0.752 39 L CB -0.578 41.481 42.059 -0.001 0.000 0.899 39 L HN 0.243 nan 8.230 nan 0.000 0.433 40 R N -0.394 120.137 120.500 0.052 0.000 2.189 40 R HA -0.090 4.255 4.340 0.008 0.000 0.218 40 R C 1.865 178.210 176.300 0.075 0.000 1.074 40 R CA 0.562 56.694 56.100 0.053 0.000 0.991 40 R CB -0.019 30.311 30.300 0.050 0.000 0.883 40 R HN 0.306 nan 8.270 nan 0.000 0.457 41 E N 0.720 120.985 120.200 0.109 0.000 2.427 41 E HA -0.052 4.303 4.350 0.008 0.000 0.196 41 E C 1.894 178.616 176.600 0.203 0.000 1.028 41 E CA 0.434 56.927 56.400 0.154 0.000 0.864 41 E CB 0.094 29.904 29.700 0.183 0.000 0.813 41 E HN 0.368 nan 8.360 nan 0.000 0.514 42 L N -0.137 121.174 121.223 0.147 0.000 2.131 42 L HA -0.098 4.247 4.340 0.008 0.000 0.210 42 L C 2.053 178.935 176.870 0.020 0.000 1.092 42 L CA 1.367 56.252 54.840 0.075 0.000 0.759 42 L CB -0.307 41.739 42.059 -0.023 0.000 0.903 42 L HN 0.122 nan 8.230 nan 0.000 0.435 43 G N -1.309 107.514 108.800 0.037 0.000 3.284 43 G HA2 0.167 4.131 3.960 0.008 0.000 0.236 43 G HA3 0.167 4.131 3.960 0.008 0.000 0.236 43 G C 0.436 175.362 174.900 0.043 0.000 1.158 43 G CA -0.252 44.862 45.100 0.024 0.000 0.774 43 G HN 0.279 nan 8.290 nan 0.000 0.545 44 Q N -0.865 118.981 119.800 0.077 0.000 2.418 44 Q HA 0.439 4.784 4.340 0.008 0.000 0.276 44 Q C -0.306 175.764 176.000 0.116 0.000 1.081 44 Q CA -0.652 55.201 55.803 0.084 0.000 0.864 44 Q CB 1.363 30.150 28.738 0.082 0.000 1.384 44 Q HN 0.144 nan 8.270 nan 0.000 0.467 45 Q N 0.192 120.050 119.800 0.097 0.000 2.182 45 Q HA 0.233 4.578 4.340 0.008 0.000 0.270 45 Q C 0.365 176.420 176.000 0.093 0.000 0.861 45 Q CA -0.061 55.807 55.803 0.108 0.000 1.098 45 Q CB 0.785 29.567 28.738 0.073 0.000 1.188 45 Q HN 0.341 nan 8.270 nan 0.000 0.464 46 R N 0.024 120.579 120.500 0.092 0.000 2.290 46 R HA 0.083 4.427 4.340 0.008 0.000 0.197 46 R C 0.970 177.291 176.300 0.035 0.000 0.913 46 R CA 0.743 56.876 56.100 0.054 0.000 1.040 46 R CB 0.479 30.806 30.300 0.046 0.000 0.992 46 R HN 0.164 nan 8.270 nan 0.000 0.500 47 T N -2.003 112.578 114.554 0.045 0.000 2.742 47 T HA 0.463 4.817 4.350 0.008 0.000 0.282 47 T C -0.659 173.964 174.700 -0.129 0.000 1.025 47 T CA -0.983 61.080 62.100 -0.062 0.000 1.020 47 T CB 2.395 71.197 68.868 -0.110 0.000 1.317 47 T HN -0.095 nan 8.240 nan 0.000 0.538 48 E N -0.045 120.025 120.200 -0.216 0.000 2.256 48 E HA 0.498 4.852 4.350 0.008 0.000 0.267 48 E C -0.909 175.618 176.600 -0.122 0.000 0.892 48 E CA -1.027 55.345 56.400 -0.047 0.000 0.775 48 E CB 1.529 31.264 29.700 0.058 0.000 1.207 48 E HN 0.616 nan 8.360 nan 0.000 0.420 49 H N 1.161 120.426 119.070 0.326 0.000 2.895 49 H HA 0.477 5.038 4.556 0.008 0.000 0.373 49 H C -0.845 174.452 175.328 -0.052 0.000 1.174 49 H CA -0.821 55.310 56.048 0.138 0.000 1.144 49 H CB 1.695 31.586 29.762 0.215 0.000 1.793 49 H HN 0.228 nan 8.280 nan 0.000 0.551 50 L N 2.646 123.766 121.223 -0.171 0.000 2.362 50 L HA 0.352 4.697 4.340 0.008 0.000 0.275 50 L C -1.098 175.717 176.870 -0.091 0.000 0.998 50 L CA -0.877 53.783 54.840 -0.300 0.000 0.820 50 L CB 1.872 43.600 42.059 -0.553 0.000 1.270 50 L HN 0.174 nan 8.230 nan 0.000 0.415 51 L N 3.925 125.146 121.223 -0.003 0.000 2.356 51 L HA 0.529 4.874 4.340 0.008 0.000 0.277 51 L C -0.448 176.432 176.870 0.017 0.000 0.996 51 L CA -0.316 54.578 54.840 0.090 0.000 0.822 51 L CB 2.112 44.239 42.059 0.112 0.000 1.256 51 L HN 0.185 nan 8.230 nan 0.000 0.413 52 V N 3.333 123.265 119.914 0.029 0.000 2.347 52 V HA 0.727 4.852 4.120 0.008 0.000 0.280 52 V C 0.448 176.553 176.094 0.018 0.000 1.021 52 V CA -0.730 61.571 62.300 0.003 0.000 0.847 52 V CB 1.348 33.168 31.823 -0.004 0.000 0.990 52 V HN 0.859 nan 8.190 nan 0.000 0.444 53 A N 4.156 126.979 122.820 0.005 0.000 2.322 53 A HA 0.769 5.093 4.320 0.008 0.000 0.269 53 A C 0.839 178.421 177.584 -0.003 0.000 1.094 53 A CA 0.295 52.334 52.037 0.004 0.000 0.807 53 A CB 0.563 19.562 19.000 -0.001 0.000 1.047 53 A HN 0.997 nan 8.150 nan 0.000 0.487 54 G N -0.285 108.510 108.800 -0.008 0.000 2.588 54 G HA2 0.376 4.341 3.960 0.008 0.000 0.278 54 G HA3 0.376 4.341 3.960 0.008 0.000 0.278 54 G C 1.001 175.891 174.900 -0.017 0.000 1.307 54 G CA 0.374 45.463 45.100 -0.018 0.000 1.016 54 G HN 0.678 nan 8.290 nan 0.000 0.503 55 S N -0.778 114.909 115.700 -0.020 0.000 2.383 55 S HA -0.032 4.443 4.470 0.008 0.000 0.227 55 S C 1.317 175.908 174.600 -0.015 0.000 1.026 55 S CA 1.237 59.427 58.200 -0.017 0.000 0.981 55 S CB -0.170 63.019 63.200 -0.018 0.000 0.818 55 S HN 0.724 nan 8.310 nan 0.000 0.472 56 R N 1.366 121.856 120.500 -0.016 0.000 2.873 56 R HA 0.541 4.885 4.340 0.008 0.000 0.264 56 R C -3.127 173.165 176.300 -0.012 0.000 1.026 56 R CA -1.951 54.141 56.100 -0.013 0.000 1.002 56 R CB -0.128 30.163 30.300 -0.014 0.000 1.174 56 R HN -0.077 nan 8.270 nan 0.000 0.488 57 P HA 0.058 nan 4.420 nan 0.000 0.267 57 P C 0.343 177.637 177.300 -0.009 0.000 1.200 57 P CA 0.870 63.965 63.100 -0.008 0.000 0.772 57 P CB 0.556 32.252 31.700 -0.006 0.000 0.855 58 G N 0.829 109.624 108.800 -0.008 0.000 2.148 58 G HA2 -0.129 3.835 3.960 0.008 0.000 0.254 58 G HA3 -0.129 3.835 3.960 0.008 0.000 0.254 58 G C 0.466 175.360 174.900 -0.011 0.000 0.981 58 G CA 0.024 45.119 45.100 -0.008 0.000 0.670 58 G HN 0.946 nan 8.290 nan 0.000 0.528 59 G N -0.279 108.513 108.800 -0.013 0.000 2.552 59 G HA2 0.807 4.772 3.960 0.008 0.000 0.318 59 G HA3 0.807 4.772 3.960 0.008 0.000 0.318 59 G C -1.337 173.554 174.900 -0.015 0.000 1.240 59 G CA -0.421 44.669 45.100 -0.017 0.000 1.002 59 G HN 0.336 nan 8.290 nan 0.000 0.493 60 P HA 0.354 nan 4.420 nan 0.000 0.276 60 P C 0.081 177.379 177.300 -0.003 0.000 1.261 60 P CA -0.438 62.657 63.100 -0.010 0.000 0.800 60 P CB 1.146 32.837 31.700 -0.014 0.000 1.066 61 I N -1.510 119.070 120.570 0.017 0.000 2.834 61 I HA 0.313 4.488 4.170 0.008 0.000 0.305 61 I C 1.224 177.374 176.117 0.054 0.000 1.008 61 I CA -0.611 60.709 61.300 0.034 0.000 1.273 61 I CB 0.676 38.707 38.000 0.051 0.000 1.432 61 I HN 0.377 nan 8.210 nan 0.000 0.557 62 I N -0.424 120.181 120.570 0.059 0.000 4.288 62 I HA 0.603 4.778 4.170 0.008 0.000 0.331 62 I C 0.609 176.793 176.117 0.112 0.000 1.322 62 I CA -0.172 61.177 61.300 0.082 0.000 1.149 62 I CB 0.513 38.532 38.000 0.033 0.000 1.112 62 I HN 0.709 nan 8.210 nan 0.000 0.403 63 G N 0.471 109.334 108.800 0.104 0.000 2.718 63 G HA2 0.544 4.509 3.960 0.008 0.000 0.295 63 G HA3 0.544 4.509 3.960 0.008 0.000 0.295 63 G C -2.504 172.497 174.900 0.169 0.000 1.421 63 G CA -0.440 44.727 45.100 0.112 0.000 0.902 63 G HN 0.128 nan 8.290 nan 0.000 0.501 64 Y N 0.739 121.062 120.300 0.039 0.000 2.519 64 Y HA 0.768 5.322 4.550 0.007 0.000 0.336 64 Y C -1.800 174.145 175.900 0.073 0.000 1.089 64 Y CA -1.191 56.940 58.100 0.051 0.000 1.025 64 Y CB 2.157 40.658 38.460 0.070 0.000 1.318 64 Y HN 0.727 nan 8.280 nan 0.000 0.452 65 L N 6.276 126.957 121.223 -0.903 0.000 2.455 65 L HA 0.563 4.908 4.340 0.008 0.000 0.264 65 L C -1.851 174.540 176.870 -0.797 0.000 0.968 65 L CA -0.519 53.961 54.840 -0.601 0.000 0.827 65 L CB 1.863 43.787 42.059 -0.225 0.000 1.317 65 L HN 0.838 nan 8.230 nan 0.000 0.407 66 N N 4.128 122.603 118.700 -0.376 0.000 2.321 66 N HA 0.451 5.196 4.740 0.008 0.000 0.299 66 N C -1.942 173.565 175.510 -0.005 0.000 1.048 66 N CA -0.512 52.459 53.050 -0.132 0.000 0.836 66 N CB 2.231 40.804 38.487 0.142 0.000 1.269 66 N HN 0.612 nan 8.380 nan 0.000 0.486 67 L N 2.449 123.666 121.223 -0.011 0.000 2.343 67 L HA 0.390 4.735 4.340 0.008 0.000 0.278 67 L C -0.674 176.155 176.870 -0.068 0.000 0.996 67 L CA -0.267 54.563 54.840 -0.016 0.000 0.831 67 L CB 1.470 43.525 42.059 -0.007 0.000 1.232 67 L HN 0.457 nan 8.230 nan 0.000 0.413 68 S N 6.959 122.633 115.700 -0.044 0.000 2.442 68 S HA 0.675 5.149 4.470 0.008 0.000 0.297 68 S C -2.480 172.089 174.600 -0.052 0.000 1.131 68 S CA -1.445 56.738 58.200 -0.029 0.000 1.092 68 S CB 0.846 64.062 63.200 0.025 0.000 0.998 68 S HN 0.525 nan 8.310 nan 0.000 0.478 69 P HA 0.249 nan 4.420 nan 0.000 0.269 69 P C -2.569 174.704 177.300 -0.044 0.000 1.215 69 P CA -1.145 61.917 63.100 -0.064 0.000 0.780 69 P CB -0.338 31.328 31.700 -0.056 0.000 0.898 75 G N -0.873 107.868 108.800 -0.098 0.000 2.562 75 G HA2 0.716 4.681 3.960 0.008 0.000 0.275 75 G HA3 0.716 4.681 3.960 0.008 0.000 0.275 75 G C 0.638 175.459 174.900 -0.132 0.000 1.196 75 G CA 0.695 45.724 45.100 -0.119 0.000 0.908 75 G HN 1.568 nan 8.290 nan 0.000 0.524 76 A N -0.324 122.405 122.820 -0.151 0.000 2.310 76 A HA 0.593 4.917 4.320 0.008 0.000 0.260 76 A C 0.074 177.546 177.584 -0.186 0.000 1.112 76 A CA -0.006 51.942 52.037 -0.149 0.000 0.804 76 A CB 0.718 19.617 19.000 -0.168 0.000 1.081 76 A HN 0.769 nan 8.150 nan 0.000 0.499 77 M N 0.536 120.049 119.600 -0.145 0.000 2.253 77 M HA 0.642 5.127 4.480 0.008 0.000 0.314 77 M C -0.439 175.798 176.300 -0.106 0.000 1.019 77 M CA -0.376 54.828 55.300 -0.161 0.000 0.932 77 M CB 1.424 33.992 32.600 -0.052 0.000 1.606 77 M HN 0.948 nan 8.290 nan 0.000 0.430 78 A N 4.247 126.960 122.820 -0.179 0.000 2.324 78 A HA 0.850 5.175 4.320 0.008 0.000 0.330 78 A C -1.032 176.660 177.584 0.180 0.000 1.165 78 A CA -0.572 51.447 52.037 -0.030 0.000 0.813 78 A CB 0.902 19.813 19.000 -0.148 0.000 1.197 78 A HN 0.805 nan 8.150 nan 0.000 0.484 79 E N 0.882 121.220 120.200 0.230 0.000 2.272 79 E HA 0.615 4.970 4.350 0.008 0.000 0.269 79 E C -1.277 175.469 176.600 0.243 0.000 0.877 79 E CA -0.530 56.062 56.400 0.320 0.000 0.755 79 E CB 2.376 32.295 29.700 0.364 0.000 1.192 79 E HN 0.692 nan 8.360 nan 0.000 0.422 80 L N -0.738 120.638 121.223 0.254 0.000 2.479 80 L HA 0.895 5.240 4.340 0.008 0.000 0.255 80 L C -1.406 175.572 176.870 0.180 0.000 1.026 80 L CA -1.050 53.892 54.840 0.169 0.000 0.842 80 L CB 2.169 44.300 42.059 0.120 0.000 1.444 80 L HN 0.384 nan 8.230 nan 0.000 0.409 81 V N 1.322 121.334 119.914 0.162 0.000 2.891 81 V HA 0.706 4.831 4.120 0.008 0.000 0.304 81 V C -1.541 174.622 176.094 0.115 0.000 1.171 81 V CA -0.247 62.137 62.300 0.141 0.000 0.943 81 V CB 2.409 34.330 31.823 0.164 0.000 1.037 81 V HN 0.688 nan 8.190 nan 0.000 0.427 82 V N 6.016 125.977 119.914 0.078 0.000 2.495 82 V HA 0.470 4.594 4.120 0.008 0.000 0.298 82 V C 0.023 176.167 176.094 0.083 0.000 1.031 82 V CA -0.710 61.639 62.300 0.081 0.000 0.871 82 V CB 1.591 33.445 31.823 0.053 0.000 0.988 82 V HN 1.012 nan 8.190 nan 0.000 0.432 83 H N 6.819 125.911 119.070 0.036 0.000 3.064 83 H HA 0.033 4.593 4.556 0.008 0.000 0.329 83 H C -1.818 173.522 175.328 0.020 0.000 1.020 83 H CA -0.832 55.232 56.048 0.027 0.000 1.402 83 H CB 1.755 31.530 29.762 0.021 0.000 1.379 83 H HN 0.355 nan 8.280 nan 0.000 0.594 84 P HA -0.176 nan 4.420 nan 0.000 0.217 84 P C 1.253 178.660 177.300 0.179 0.000 1.151 84 P CA 1.340 64.457 63.100 0.029 0.000 0.849 84 P CB 0.316 31.978 31.700 -0.063 0.000 0.787 85 Q N -1.365 118.692 119.800 0.428 0.000 2.472 85 Q HA 0.076 4.420 4.340 0.008 0.000 0.208 85 Q C 1.152 177.210 176.000 0.098 0.000 0.958 85 Q CA 0.973 56.892 55.803 0.193 0.000 0.932 85 Q CB -0.270 28.519 28.738 0.086 0.000 1.007 85 Q HN 0.254 nan 8.270 nan 0.000 0.508 86 S N -0.253 115.524 115.700 0.128 0.000 2.629 86 S HA 0.213 4.688 4.470 0.008 0.000 0.236 86 S C 0.397 175.028 174.600 0.052 0.000 1.010 86 S CA -0.307 57.931 58.200 0.064 0.000 0.981 86 S CB 0.786 64.024 63.200 0.064 0.000 0.919 86 S HN 0.200 nan 8.310 nan 0.000 0.514 87 R N 1.533 122.065 120.500 0.054 0.000 2.649 87 R HA 0.361 4.706 4.340 0.008 0.000 0.270 87 R C 0.264 176.572 176.300 0.014 0.000 1.105 87 R CA -0.442 55.676 56.100 0.029 0.000 1.193 87 R CB 0.213 30.529 30.300 0.026 0.000 1.120 87 R HN -0.026 nan 8.270 nan 0.000 0.561 88 R N 0.368 120.869 120.500 0.001 0.000 3.651 88 R HA -0.205 4.140 4.340 0.008 0.000 0.292 88 R C -0.080 176.217 176.300 -0.006 0.000 1.161 88 R CA 0.913 57.010 56.100 -0.006 0.000 0.787 88 R CB -1.651 28.647 30.300 -0.003 0.000 1.249 88 R HN 0.729 nan 8.270 nan 0.000 0.476 89 R N -0.508 119.989 120.500 -0.005 0.000 2.535 89 R HA 0.197 4.541 4.340 0.008 0.000 0.323 89 R C 1.174 177.468 176.300 -0.011 0.000 0.979 89 R CA 0.505 56.601 56.100 -0.006 0.000 1.120 89 R CB 0.987 31.286 30.300 -0.002 0.000 1.306 89 R HN 0.423 nan 8.270 nan 0.000 0.540 90 G N 1.304 110.094 108.800 -0.016 0.000 2.176 90 G HA2 -0.282 3.683 3.960 0.008 0.000 0.253 90 G HA3 -0.282 3.683 3.960 0.008 0.000 0.253 90 G C 0.830 175.715 174.900 -0.024 0.000 0.979 90 G CA 0.256 45.343 45.100 -0.022 0.000 0.641 90 G HN 0.265 nan 8.290 nan 0.000 0.530 91 I N 1.055 121.614 120.570 -0.018 0.000 2.252 91 I HA -0.015 4.160 4.170 0.008 0.000 0.245 91 I C 3.006 179.106 176.117 -0.027 0.000 1.102 91 I CA 1.630 62.919 61.300 -0.018 0.000 1.385 91 I CB -0.628 37.371 38.000 -0.003 0.000 1.064 91 I HN 0.254 nan 8.210 nan 0.000 0.414 92 G N 0.426 109.208 108.800 -0.029 0.000 2.446 92 G HA2 -0.236 3.729 3.960 0.008 0.000 0.217 92 G HA3 -0.236 3.729 3.960 0.008 0.000 0.217 92 G C 1.674 176.530 174.900 -0.074 0.000 1.168 92 G CA 1.463 46.534 45.100 -0.047 0.000 0.771 92 G HN 0.265 nan 8.290 nan 0.000 0.551 93 T N 1.578 116.088 114.554 -0.072 0.000 2.746 93 T HA -0.011 4.344 4.350 0.008 0.000 0.267 93 T C 2.815 177.488 174.700 -0.045 0.000 1.039 93 T CA 1.627 63.682 62.100 -0.076 0.000 1.142 93 T CB -0.396 68.436 68.868 -0.061 0.000 0.866 93 T HN 0.379 nan 8.240 nan 0.000 0.444 94 A N 1.302 124.101 122.820 -0.034 0.000 1.902 94 A HA -0.060 4.265 4.320 0.008 0.000 0.217 94 A C 2.330 179.901 177.584 -0.022 0.000 1.181 94 A CA 1.516 53.539 52.037 -0.024 0.000 0.623 94 A CB -0.613 18.369 19.000 -0.031 0.000 0.818 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 M N -0.791 118.787 119.600 -0.036 0.000 2.200 95 M HA -0.071 4.414 4.480 0.008 0.000 0.265 95 M C 2.549 178.892 176.300 0.071 0.000 1.066 95 M CA 1.274 56.549 55.300 -0.041 0.000 1.127 95 M CB -0.440 32.123 32.600 -0.062 0.000 1.379 95 M HN 0.470 nan 8.290 nan 0.000 0.420 96 A N 0.668 123.521 122.820 0.054 0.000 1.898 96 A HA -0.129 4.195 4.320 0.008 0.000 0.216 96 A C 2.186 179.906 177.584 0.226 0.000 1.181 96 A CA 1.406 53.519 52.037 0.126 0.000 0.620 96 A CB -0.577 18.246 19.000 -0.295 0.000 0.819 96 A HN 0.406 nan 8.150 nan 0.000 0.442 97 R N -0.599 119.962 120.500 0.102 0.000 2.115 97 R HA -0.055 4.290 4.340 0.008 0.000 0.230 97 R C 2.432 178.830 176.300 0.163 0.000 1.111 97 R CA 1.052 57.220 56.100 0.113 0.000 0.976 97 R CB -0.402 29.930 30.300 0.054 0.000 0.870 97 R HN 0.523 nan 8.270 nan 0.000 0.445 98 A N 1.208 124.133 122.820 0.175 0.000 1.902 98 A HA -0.108 4.217 4.320 0.008 0.000 0.217 98 A C 2.351 180.217 177.584 0.470 0.000 1.181 98 A CA 1.643 53.844 52.037 0.273 0.000 0.623 98 A CB -0.544 18.551 19.000 0.158 0.000 0.818 98 A HN 0.386 nan 8.150 nan 0.000 0.443 99 A N -0.246 122.859 122.820 0.475 0.000 1.877 99 A HA -0.038 4.287 4.320 0.008 0.000 0.216 99 A C 2.176 179.861 177.584 0.168 0.000 1.186 99 A CA 1.497 53.779 52.037 0.407 0.000 0.620 99 A CB -0.628 18.584 19.000 0.353 0.000 0.822 99 A HN 0.461 nan 8.150 nan 0.000 0.443 100 L N -0.793 120.555 121.223 0.208 0.000 2.046 100 L HA -0.197 4.148 4.340 0.008 0.000 0.208 100 L C 3.087 179.997 176.870 0.067 0.000 1.077 100 L CA 1.061 55.974 54.840 0.121 0.000 0.747 100 L CB -0.479 41.682 42.059 0.170 0.000 0.896 100 L HN 0.448 nan 8.230 nan 0.000 0.432 101 A N -0.122 122.756 122.820 0.097 0.000 1.930 101 A HA -0.244 4.081 4.320 0.008 0.000 0.217 101 A C 2.386 179.981 177.584 0.020 0.000 1.175 101 A CA 1.852 53.927 52.037 0.064 0.000 0.627 101 A CB -0.401 18.655 19.000 0.093 0.000 0.815 101 A HN 0.322 nan 8.150 nan 0.000 0.443 102 K N -0.310 120.094 120.400 0.007 0.000 2.057 102 K HA -0.128 4.197 4.320 0.008 0.000 0.207 102 K C 1.577 178.076 176.600 -0.169 0.000 1.049 102 K CA 1.788 57.990 56.287 -0.141 0.000 0.931 102 K CB -0.211 32.066 32.500 -0.371 0.000 0.714 102 K HN 0.582 nan 8.250 nan 0.000 0.440 103 T N -2.430 112.041 114.554 -0.139 0.000 3.206 103 T HA 0.378 4.733 4.350 0.008 0.000 0.253 103 T C 0.520 175.167 174.700 -0.089 0.000 1.042 103 T CA 0.287 62.304 62.100 -0.138 0.000 0.931 103 T CB 0.261 69.031 68.868 -0.162 0.000 1.029 103 T HN 0.297 nan 8.240 nan 0.000 0.564 104 A N 0.182 122.966 122.820 -0.060 0.000 2.832 104 A HA 0.101 4.426 4.320 0.008 0.000 0.280 104 A C 1.819 179.385 177.584 -0.030 0.000 1.464 104 A CA 1.017 53.031 52.037 -0.039 0.000 0.804 104 A CB -2.295 16.678 19.000 -0.045 0.000 1.020 104 A HN 2.202 nan 8.150 nan 0.000 0.563 105 G N -2.285 106.502 108.800 -0.023 0.000 2.159 105 G HA2 -0.340 3.624 3.960 0.008 0.000 0.256 105 G HA3 -0.340 3.624 3.960 0.008 0.000 0.256 105 G C 0.776 175.655 174.900 -0.035 0.000 0.977 105 G CA 0.970 46.065 45.100 -0.009 0.000 0.652 105 G HN 1.009 nan 8.290 nan 0.000 0.531 106 R N 0.605 121.064 120.500 -0.069 0.000 2.223 106 R HA 0.054 4.398 4.340 0.008 0.000 0.198 106 R C 1.377 177.594 176.300 -0.139 0.000 0.984 106 R CA 0.538 56.584 56.100 -0.090 0.000 1.018 106 R CB -0.237 30.010 30.300 -0.088 0.000 0.945 106 R HN 0.769 nan 8.270 nan 0.000 0.479 107 N N 1.751 120.336 118.700 -0.192 0.000 2.444 107 N HA -0.032 4.712 4.740 0.008 0.000 0.255 107 N C -0.502 174.776 175.510 -0.386 0.000 1.255 107 N CA 0.159 53.027 53.050 -0.303 0.000 0.933 107 N CB 1.032 39.286 38.487 -0.388 0.000 1.143 107 N HN -0.004 nan 8.380 nan 0.000 0.453 108 Q N -0.200 119.342 119.800 -0.430 0.000 2.252 108 Q HA 0.523 4.868 4.340 0.008 0.000 0.256 108 Q C -1.189 174.464 176.000 -0.578 0.000 1.020 108 Q CA -0.642 54.925 55.803 -0.393 0.000 0.913 108 Q CB 1.528 30.047 28.738 -0.365 0.000 1.286 108 Q HN 0.546 nan 8.270 nan 0.000 0.480 109 F N -0.227 119.644 119.950 -0.130 0.000 2.540 109 F HA 0.372 4.905 4.527 0.009 0.000 0.317 109 F C -0.947 174.813 175.800 -0.068 0.000 1.104 109 F CA -0.648 57.331 58.000 -0.035 0.000 0.913 109 F CB 1.202 40.247 39.000 0.075 0.000 1.170 109 F HN 0.431 nan 8.300 nan 0.000 0.450 110 W N 2.280 123.696 121.300 0.194 0.000 2.351 110 W HA 0.650 5.313 4.660 0.005 0.000 0.311 110 W C -0.436 176.108 176.519 0.043 0.000 1.168 110 W CA -0.681 56.672 57.345 0.014 0.000 1.200 110 W CB 1.605 30.969 29.460 -0.161 0.000 1.221 110 W HN 0.559 nan 8.180 nan 0.000 0.519 111 A N 4.457 127.521 122.820 0.407 0.000 2.399 111 A HA 0.306 4.631 4.320 0.008 0.000 0.327 111 A C -0.818 176.861 177.584 0.157 0.000 1.367 111 A CA -0.666 51.552 52.037 0.302 0.000 0.842 111 A CB -0.047 19.202 19.000 0.415 0.000 1.142 111 A HN 0.644 nan 8.150 nan 0.000 0.495 112 H N 1.310 120.490 119.070 0.184 0.000 2.975 112 H HA 0.238 4.798 4.556 0.007 0.000 0.303 112 H C 1.526 176.904 175.328 0.083 0.000 1.023 112 H CA 1.762 57.853 56.048 0.073 0.000 1.473 112 H CB 0.899 30.676 29.762 0.025 0.000 1.498 112 H HN 1.219 nan 8.280 nan 0.000 0.549 113 G N 3.051 111.945 108.800 0.158 0.000 2.205 113 G HA2 -0.380 3.584 3.960 0.008 0.000 0.261 113 G HA3 -0.380 3.584 3.960 0.008 0.000 0.261 113 G C 0.622 175.583 174.900 0.103 0.000 0.980 113 G CA 0.342 45.511 45.100 0.115 0.000 0.632 113 G HN 0.771 nan 8.290 nan 0.000 0.533 114 T N 0.436 115.071 114.554 0.136 0.000 3.549 114 T HA -0.220 4.134 4.350 0.008 0.000 0.398 114 T C 0.777 175.552 174.700 0.124 0.000 0.766 114 T CA 1.181 63.374 62.100 0.156 0.000 2.007 114 T CB -1.240 67.700 68.868 0.120 0.000 1.727 114 T HN 0.881 nan 8.240 nan 0.000 0.693 115 L N 0.544 121.835 121.223 0.114 0.000 2.472 115 L HA 0.220 4.564 4.340 0.008 0.000 0.260 115 L C 1.866 178.774 176.870 0.063 0.000 1.209 115 L CA -0.739 54.145 54.840 0.073 0.000 0.817 115 L CB 0.337 42.434 42.059 0.064 0.000 1.106 115 L HN 0.123 nan 8.230 nan 0.000 0.479 116 D N 0.775 121.198 120.400 0.038 0.000 2.123 116 D HA -0.122 4.523 4.640 0.008 0.000 0.196 116 D C -0.491 175.816 176.300 0.011 0.000 0.992 116 D CA 1.592 55.607 54.000 0.025 0.000 0.833 116 D CB -1.101 39.707 40.800 0.013 0.000 0.954 116 D HN 0.422 nan 8.370 nan 0.000 0.455 117 P HA -0.079 nan 4.420 nan 0.000 0.215 117 P C 1.280 178.563 177.300 -0.029 0.000 1.157 117 P CA 1.933 65.028 63.100 -0.009 0.000 0.868 117 P CB -0.059 31.641 31.700 -0.000 0.000 0.788 118 A N -0.070 122.749 122.820 -0.002 0.000 1.908 118 A HA -0.237 4.088 4.320 0.008 0.000 0.218 118 A C 2.264 179.771 177.584 -0.129 0.000 1.181 118 A CA 1.567 53.586 52.037 -0.029 0.000 0.627 118 A CB -1.065 17.997 19.000 0.103 0.000 0.818 118 A HN 0.058 nan 8.150 nan 0.000 0.445 119 R N -0.720 119.763 120.500 -0.029 0.000 2.081 119 R HA -0.101 4.244 4.340 0.008 0.000 0.235 119 R C 2.479 178.701 176.300 -0.131 0.000 1.131 119 R CA 1.259 57.330 56.100 -0.049 0.000 0.960 119 R CB -0.441 29.894 30.300 0.059 0.000 0.856 119 R HN 0.530 nan 8.270 nan 0.000 0.436 120 A N 0.290 123.056 122.820 -0.089 0.000 1.930 120 A HA -0.106 4.218 4.320 0.008 0.000 0.217 120 A C 2.148 179.654 177.584 -0.129 0.000 1.175 120 A CA 1.681 53.666 52.037 -0.086 0.000 0.627 120 A CB -0.600 18.368 19.000 -0.053 0.000 0.815 120 A HN 0.254 nan 8.150 nan 0.000 0.443 121 T N 0.403 114.861 114.554 -0.160 0.000 2.777 121 T HA 0.005 4.359 4.350 0.008 0.000 0.266 121 T C 2.226 176.759 174.700 -0.277 0.000 1.040 121 T CA 1.438 63.422 62.100 -0.193 0.000 1.141 121 T CB -0.429 68.325 68.868 -0.190 0.000 0.868 121 T HN 0.576 nan 8.240 nan 0.000 0.444 122 A N 1.231 123.801 122.820 -0.416 0.000 1.883 122 A HA -0.117 4.207 4.320 0.008 0.000 0.217 122 A C 2.578 179.980 177.584 -0.303 0.000 1.186 122 A CA 2.169 53.874 52.037 -0.553 0.000 0.624 122 A CB -1.131 17.146 19.000 -1.206 0.000 0.822 122 A HN 0.461 nan 8.150 nan 0.000 0.444 123 S N -0.428 115.141 115.700 -0.218 0.000 2.382 123 S HA -0.029 4.446 4.470 0.008 0.000 0.228 123 S C 2.124 176.668 174.600 -0.095 0.000 1.027 123 S CA 1.550 59.681 58.200 -0.114 0.000 0.991 123 S CB -0.467 62.687 63.200 -0.076 0.000 0.823 123 S HN 0.839 nan 8.310 nan 0.000 0.469 124 A N 0.799 123.554 122.820 -0.108 0.000 1.969 124 A HA 0.186 4.510 4.320 0.008 0.000 0.218 124 A C 1.967 179.500 177.584 -0.085 0.000 1.169 124 A CA 1.013 52.999 52.037 -0.085 0.000 0.635 124 A CB -0.508 18.441 19.000 -0.085 0.000 0.810 124 A HN 0.581 nan 8.150 nan 0.000 0.445 125 L N -1.086 120.066 121.223 -0.117 0.000 2.591 125 L HA 0.217 4.561 4.340 0.008 0.000 0.228 125 L C 1.546 178.379 176.870 -0.062 0.000 1.133 125 L CA 0.488 55.267 54.840 -0.101 0.000 0.880 125 L CB -0.070 41.890 42.059 -0.164 0.000 1.033 125 L HN 0.545 nan 8.230 nan 0.000 0.450 126 G N 0.544 109.311 108.800 -0.056 0.000 2.160 126 G HA2 -0.267 3.698 3.960 0.008 0.000 0.251 126 G HA3 -0.267 3.698 3.960 0.008 0.000 0.251 126 G C 0.132 175.028 174.900 -0.007 0.000 1.008 126 G CA -0.011 45.075 45.100 -0.024 0.000 0.724 126 G HN 0.247 nan 8.290 nan 0.000 0.514 127 L N -0.293 120.913 121.223 -0.029 0.000 2.360 127 L HA 0.803 5.148 4.340 0.008 0.000 0.271 127 L C 0.896 177.815 176.870 0.082 0.000 1.057 127 L CA -1.217 53.641 54.840 0.030 0.000 0.803 127 L CB 1.596 43.654 42.059 -0.002 0.000 1.207 127 L HN 0.240 nan 8.230 nan 0.000 0.445 128 V N -1.856 118.157 119.914 0.165 0.000 3.001 128 V HA 0.781 4.906 4.120 0.008 0.000 0.314 128 V C 0.187 176.438 176.094 0.262 0.000 1.099 128 V CA -0.782 61.639 62.300 0.200 0.000 0.989 128 V CB 1.466 33.346 31.823 0.094 0.000 1.040 128 V HN 0.775 nan 8.190 nan 0.000 0.434 129 G N 0.458 109.363 108.800 0.175 0.000 2.361 129 G HA2 0.460 4.425 3.960 0.008 0.000 0.260 129 G HA3 0.460 4.425 3.960 0.008 0.000 0.260 129 G C 0.552 175.404 174.900 -0.079 0.000 1.261 129 G CA 0.277 45.308 45.100 -0.114 0.000 0.897 129 G HN 1.844 nan 8.290 nan 0.000 0.499 130 V N -0.201 119.637 119.914 -0.127 0.000 3.645 130 V HA 0.514 4.638 4.120 0.008 0.000 0.275 130 V C 0.756 176.787 176.094 -0.104 0.000 1.356 130 V CA -0.131 62.113 62.300 -0.092 0.000 1.051 130 V CB -0.437 31.336 31.823 -0.084 0.000 0.828 130 V HN 0.566 nan 8.190 nan 0.000 0.441 131 R N 0.203 120.620 120.500 -0.139 0.000 2.604 131 R HA 0.660 5.004 4.340 0.008 0.000 0.270 131 R C -1.390 174.886 176.300 -0.039 0.000 1.052 131 R CA -0.402 55.651 56.100 -0.078 0.000 0.902 131 R CB 2.527 32.774 30.300 -0.088 0.000 1.233 131 R HN 0.362 nan 8.270 nan 0.000 0.455 132 E N 2.165 122.384 120.200 0.032 0.000 2.218 132 E HA 0.252 4.606 4.350 0.008 0.000 0.263 132 E C -1.465 175.210 176.600 0.125 0.000 0.879 132 E CA -0.873 55.569 56.400 0.071 0.000 0.762 132 E CB 2.289 32.010 29.700 0.034 0.000 1.166 132 E HN 0.120 nan 8.360 nan 0.000 0.415 133 L N 5.267 126.596 121.223 0.178 0.000 2.280 133 L HA 0.463 4.808 4.340 0.008 0.000 0.287 133 L C -1.173 175.777 176.870 0.134 0.000 1.023 133 L CA -0.221 54.713 54.840 0.156 0.000 0.819 133 L CB 0.639 42.779 42.059 0.134 0.000 1.212 133 L HN 0.510 nan 8.230 nan 0.000 0.420 134 I N 4.530 125.175 120.570 0.124 0.000 2.365 134 I HA 0.288 4.463 4.170 0.008 0.000 0.291 134 I C 0.063 176.239 176.117 0.098 0.000 1.004 134 I CA -0.385 60.978 61.300 0.106 0.000 1.311 134 I CB 1.362 39.410 38.000 0.081 0.000 1.401 134 I HN 0.620 nan 8.210 nan 0.000 0.491 135 Q N 7.613 127.474 119.800 0.101 0.000 2.303 135 Q HA 0.508 4.853 4.340 0.008 0.000 0.257 135 Q C -1.206 174.791 176.000 -0.005 0.000 0.941 135 Q CA -0.531 55.246 55.803 -0.043 0.000 0.931 135 Q CB 1.145 29.908 28.738 0.042 0.000 1.215 135 Q HN 0.617 nan 8.270 nan 0.000 0.437 136 M N 3.058 122.590 119.600 -0.114 0.000 2.578 136 M HA 0.603 5.087 4.480 0.008 0.000 0.321 136 M C -0.470 175.869 176.300 0.065 0.000 1.182 136 M CA -0.637 54.678 55.300 0.026 0.000 0.965 136 M CB 2.214 34.821 32.600 0.011 0.000 1.694 136 M HN 0.513 nan 8.290 nan 0.000 0.461 137 R N 0.644 121.262 120.500 0.197 0.000 2.836 137 R HA 0.797 5.141 4.340 0.008 0.000 0.269 137 R C -1.329 174.990 176.300 0.031 0.000 1.010 137 R CA -1.165 55.017 56.100 0.137 0.000 0.930 137 R CB 2.859 33.086 30.300 -0.121 0.000 1.218 137 R HN 0.772 nan 8.270 nan 0.000 0.473 138 R N -0.543 119.823 120.500 -0.223 0.000 2.643 138 R HA 0.514 4.859 4.340 0.008 0.000 0.269 138 R C -3.125 173.027 176.300 -0.246 0.000 1.037 138 R CA -1.856 54.030 56.100 -0.357 0.000 0.894 138 R CB 1.069 30.922 30.300 -0.745 0.000 1.238 138 R HN 0.253 nan 8.270 nan 0.000 0.459 139 P HA 0.147 nan 4.420 nan 0.000 0.273 139 P C 0.060 177.288 177.300 -0.119 0.000 1.250 139 P CA -0.640 62.391 63.100 -0.115 0.000 0.793 139 P CB 0.558 32.210 31.700 -0.080 0.000 1.011 140 L N -0.712 120.464 121.223 -0.078 0.000 2.612 140 L HA 0.136 4.480 4.340 0.008 0.000 0.230 140 L C 1.051 177.892 176.870 -0.049 0.000 1.140 140 L CA 0.472 55.276 54.840 -0.060 0.000 0.896 140 L CB -0.590 41.446 42.059 -0.039 0.000 1.065 140 L HN 0.263 nan 8.230 nan 0.000 0.447 141 R N -0.642 119.826 120.500 -0.053 0.000 2.828 141 R HA 0.292 4.637 4.340 0.008 0.000 0.264 141 R C -0.443 175.829 176.300 -0.047 0.000 1.022 141 R CA -1.090 54.986 56.100 -0.040 0.000 1.021 141 R CB 0.747 31.028 30.300 -0.032 0.000 1.163 141 R HN -0.054 nan 8.270 nan 0.000 0.494 142 D N 1.348 121.728 120.400 -0.034 0.000 2.740 142 D HA -0.163 4.481 4.640 0.008 0.000 0.231 142 D C -0.003 176.271 176.300 -0.044 0.000 1.194 142 D CA 1.101 55.081 54.000 -0.033 0.000 0.673 142 D CB -1.249 39.531 40.800 -0.033 0.000 0.995 142 D HN 0.457 nan 8.370 nan 0.000 0.411 143 I N -3.346 117.200 120.570 -0.039 0.000 2.797 143 I HA 0.623 4.798 4.170 0.008 0.000 0.310 143 I C -1.843 174.260 176.117 -0.023 0.000 0.990 143 I CA -2.010 59.262 61.300 -0.046 0.000 1.228 143 I CB 0.464 38.441 38.000 -0.038 0.000 1.406 143 I HN -0.295 nan 8.210 nan 0.000 0.534 144 P HA 0.229 nan 4.420 nan 0.000 0.273 144 P C -1.343 175.968 177.300 0.019 0.000 1.250 144 P CA -0.314 62.791 63.100 0.007 0.000 0.793 144 P CB 0.386 32.099 31.700 0.023 0.000 1.011 145 E N 1.335 121.548 120.200 0.022 0.000 2.145 145 E HA 0.315 4.669 4.350 0.008 0.000 0.270 145 E C -2.236 174.383 176.600 0.032 0.000 0.906 145 E CA -1.947 54.468 56.400 0.024 0.000 0.761 145 E CB 0.725 30.436 29.700 0.018 0.000 1.116 145 E HN 0.358 nan 8.360 nan 0.000 0.408 146 P HA 0.087 nan 4.420 nan 0.000 0.275 146 P C -0.704 176.617 177.300 0.035 0.000 1.227 146 P CA -0.384 62.742 63.100 0.044 0.000 0.781 146 P CB 0.790 32.523 31.700 0.056 0.000 0.906 147 T N 3.850 118.424 114.554 0.032 0.000 2.788 147 T HA 0.357 4.711 4.350 0.008 0.000 0.296 147 T C 0.199 174.916 174.700 0.029 0.000 1.009 147 T CA -0.367 61.749 62.100 0.027 0.000 0.949 147 T CB 0.061 68.941 68.868 0.021 0.000 0.946 147 T HN 0.159 nan 8.240 nan 0.000 0.453 148 I N 6.936 127.525 120.570 0.031 0.000 2.322 148 I HA 0.267 4.442 4.170 0.008 0.000 0.292 148 I C -1.497 174.638 176.117 0.029 0.000 1.060 148 I CA -2.934 58.387 61.300 0.034 0.000 1.309 148 I CB 0.197 38.221 38.000 0.040 0.000 1.415 148 I HN 0.377 nan 8.210 nan 0.000 0.492 149 P HA 0.251 nan 4.420 nan 0.000 0.277 149 P C -0.550 176.765 177.300 0.025 0.000 1.240 149 P CA -0.350 62.763 63.100 0.022 0.000 0.798 149 P CB 1.296 33.006 31.700 0.017 0.000 0.979 150 D N -0.593 119.820 120.400 0.022 0.000 2.357 150 D HA 0.401 5.046 4.640 0.008 0.000 0.242 150 D C 1.302 177.618 176.300 0.028 0.000 1.153 150 D CA 1.331 55.346 54.000 0.025 0.000 0.918 150 D CB 0.104 40.917 40.800 0.021 0.000 1.181 150 D HN 0.684 nan 8.370 nan 0.000 0.435 151 G N -0.065 108.754 108.800 0.033 0.000 2.176 151 G HA2 -0.174 3.791 3.960 0.008 0.000 0.232 151 G HA3 -0.174 3.791 3.960 0.008 0.000 0.232 151 G C -0.230 174.700 174.900 0.051 0.000 0.986 151 G CA 0.082 45.204 45.100 0.037 0.000 0.643 151 G HN 0.481 nan 8.290 nan 0.000 0.522 152 V N 0.762 120.708 119.914 0.054 0.000 2.709 152 V HA 0.770 4.895 4.120 0.008 0.000 0.308 152 V C 0.239 176.383 176.094 0.084 0.000 1.062 152 V CA -0.330 62.014 62.300 0.072 0.000 0.901 152 V CB 2.085 33.942 31.823 0.057 0.000 1.003 152 V HN 1.186 nan 8.190 nan 0.000 0.425 153 V N 3.057 123.045 119.914 0.123 0.000 2.735 153 V HA 0.715 4.839 4.120 0.008 0.000 0.310 153 V C -0.860 175.338 176.094 0.173 0.000 1.061 153 V CA -0.701 61.674 62.300 0.126 0.000 0.913 153 V CB 2.116 34.005 31.823 0.111 0.000 1.005 153 V HN 0.582 nan 8.190 nan 0.000 0.428 154 I N 4.673 125.326 120.570 0.138 0.000 2.377 154 I HA 0.767 4.942 4.170 0.008 0.000 0.293 154 I C 0.179 176.388 176.117 0.154 0.000 0.987 154 I CA -0.265 61.125 61.300 0.150 0.000 1.185 154 I CB 1.635 39.699 38.000 0.106 0.000 1.341 154 I HN 1.099 nan 8.210 nan 0.000 0.455 155 R N 2.344 122.963 120.500 0.198 0.000 2.752 155 R HA 0.691 5.036 4.340 0.008 0.000 0.271 155 R C -0.806 175.594 176.300 0.166 0.000 1.026 155 R CA -0.792 55.401 56.100 0.157 0.000 0.901 155 R CB 1.373 31.757 30.300 0.141 0.000 1.243 155 R HN 0.543 nan 8.270 nan 0.000 0.463 156 T N -1.789 112.837 114.554 0.121 0.000 2.847 156 T HA 0.209 4.563 4.350 0.008 0.000 0.279 156 T C -0.101 174.701 174.700 0.170 0.000 0.984 156 T CA -0.609 61.568 62.100 0.127 0.000 0.988 156 T CB 0.571 69.486 68.868 0.078 0.000 1.040 156 T HN 0.463 nan 8.240 nan 0.000 0.528 157 Y N 1.005 121.316 120.300 0.018 0.000 2.811 157 Y HA 0.309 4.862 4.550 0.004 0.000 0.334 157 Y C 0.879 176.791 175.900 0.019 0.000 1.247 157 Y CA -0.166 57.941 58.100 0.011 0.000 1.526 157 Y CB 0.063 38.492 38.460 -0.053 0.000 1.284 157 Y HN 0.817 nan 8.280 nan 0.000 0.586 158 A N 4.896 127.470 122.820 -0.409 0.000 2.500 158 A HA 0.580 4.904 4.320 0.008 0.000 0.267 158 A C 1.044 178.304 177.584 -0.540 0.000 1.290 158 A CA 0.446 52.275 52.037 -0.346 0.000 0.928 158 A CB -1.016 17.864 19.000 -0.200 0.000 1.066 158 A HN 1.733 nan 8.150 nan 0.000 0.516 159 G N -0.648 107.416 108.800 -1.226 0.000 2.548 159 G HA2 -0.137 3.827 3.960 0.008 0.000 0.208 159 G HA3 -0.137 3.827 3.960 0.008 0.000 0.208 159 G C 0.878 175.419 174.900 -0.597 0.000 1.308 159 G CA 0.327 44.926 45.100 -0.836 0.000 0.924 159 G HN 1.122 nan 8.290 nan 0.000 0.540 160 T N -1.618 112.825 114.554 -0.186 0.000 2.897 160 T HA -0.075 4.280 4.350 0.008 0.000 0.271 160 T C 2.474 177.136 174.700 -0.064 0.000 1.084 160 T CA 2.555 64.622 62.100 -0.055 0.000 1.123 160 T CB -0.316 68.541 68.868 -0.019 0.000 0.865 160 T HN 1.649 nan 8.240 nan 0.000 0.496 161 S N 1.379 117.010 115.700 -0.116 0.000 2.400 161 S HA -0.166 4.309 4.470 0.008 0.000 0.232 161 S C 1.576 176.153 174.600 -0.037 0.000 1.025 161 S CA 1.417 59.570 58.200 -0.077 0.000 0.993 161 S CB -0.648 62.489 63.200 -0.105 0.000 0.808 161 S HN 0.539 nan 8.310 nan 0.000 0.478 162 D N 0.529 120.893 120.400 -0.060 0.000 2.340 162 D HA 0.070 4.715 4.640 0.008 0.000 0.220 162 D C 1.044 177.424 176.300 0.133 0.000 1.039 162 D CA 0.214 54.259 54.000 0.074 0.000 0.866 162 D CB -0.216 40.655 40.800 0.118 0.000 0.913 162 D HN 0.400 nan 8.370 nan 0.000 0.523 163 D N 1.046 121.515 120.400 0.115 0.000 2.144 163 D HA -0.109 4.536 4.640 0.008 0.000 0.199 163 D C 2.096 178.443 176.300 0.079 0.000 0.984 163 D CA 0.960 55.030 54.000 0.117 0.000 0.834 163 D CB -0.134 40.725 40.800 0.098 0.000 0.955 163 D HN 0.118 nan 8.370 nan 0.000 0.465 164 A N 1.247 124.108 122.820 0.069 0.000 1.865 164 A HA -0.219 4.105 4.320 0.008 0.000 0.217 164 A C 2.089 179.716 177.584 0.071 0.000 1.191 164 A CA 1.501 53.577 52.037 0.065 0.000 0.623 164 A CB -0.413 18.620 19.000 0.056 0.000 0.826 164 A HN 0.048 nan 8.150 nan 0.000 0.444 165 E N -0.667 119.585 120.200 0.086 0.000 2.072 165 E HA -0.146 4.208 4.350 0.008 0.000 0.191 165 E C 2.014 178.636 176.600 0.036 0.000 0.985 165 E CA 1.144 57.596 56.400 0.087 0.000 0.801 165 E CB -0.488 29.304 29.700 0.153 0.000 0.750 165 E HN 0.519 nan 8.360 nan 0.000 0.452 166 L N 0.812 122.033 121.223 -0.002 0.000 2.046 166 L HA -0.136 4.209 4.340 0.008 0.000 0.208 166 L C 2.268 179.073 176.870 -0.108 0.000 1.077 166 L CA 1.380 56.123 54.840 -0.162 0.000 0.747 166 L CB -0.482 41.447 42.059 -0.217 0.000 0.896 166 L HN 0.064 nan 8.230 nan 0.000 0.432 167 L N -0.774 120.457 121.223 0.013 0.000 2.046 167 L HA -0.213 4.132 4.340 0.008 0.000 0.208 167 L C 2.818 179.748 176.870 0.100 0.000 1.077 167 L CA 1.566 56.461 54.840 0.092 0.000 0.747 167 L CB -0.572 41.559 42.059 0.118 0.000 0.896 167 L HN 0.328 nan 8.230 nan 0.000 0.432 168 R N -0.003 120.547 120.500 0.083 0.000 2.080 168 R HA -0.168 4.176 4.340 0.008 0.000 0.236 168 R C 2.197 178.559 176.300 0.104 0.000 1.137 168 R CA 1.901 58.054 56.100 0.087 0.000 0.943 168 R CB -0.259 30.086 30.300 0.074 0.000 0.846 168 R HN 0.147 nan 8.270 nan 0.000 0.431 169 V N 1.475 121.456 119.914 0.112 0.000 2.358 169 V HA -0.223 3.901 4.120 0.008 0.000 0.246 169 V C 2.113 178.368 176.094 0.269 0.000 1.047 169 V CA 2.096 64.498 62.300 0.170 0.000 1.035 169 V CB -0.832 31.112 31.823 0.201 0.000 0.658 169 V HN 0.512 nan 8.190 nan 0.000 0.452 170 N N 0.960 119.854 118.700 0.324 0.000 2.069 170 N HA -0.201 4.544 4.740 0.008 0.000 0.191 170 N C 1.569 177.248 175.510 0.282 0.000 1.031 170 N CA 1.909 55.204 53.050 0.409 0.000 0.852 170 N CB -0.220 38.358 38.487 0.152 0.000 1.018 170 N HN 0.421 nan 8.380 nan 0.000 0.423 171 N N -0.131 118.676 118.700 0.178 0.000 2.309 171 N HA -0.019 4.726 4.740 0.008 0.000 0.182 171 N C 1.326 176.918 175.510 0.136 0.000 1.018 171 N CA 1.021 54.166 53.050 0.157 0.000 0.876 171 N CB -0.433 38.140 38.487 0.143 0.000 0.972 171 N HN 0.415 nan 8.380 nan 0.000 0.434 172 A N 0.803 123.690 122.820 0.112 0.000 1.874 172 A HA 0.189 4.514 4.320 0.008 0.000 0.214 172 A C 2.320 179.917 177.584 0.023 0.000 1.189 172 A CA 1.511 53.586 52.037 0.064 0.000 0.615 172 A CB -0.834 18.196 19.000 0.050 0.000 0.830 172 A HN 0.255 nan 8.150 nan 0.000 0.443 173 A N -1.210 121.611 122.820 0.001 0.000 1.902 173 A HA 0.021 4.345 4.320 0.008 0.000 0.217 173 A C 1.422 178.826 177.584 -0.300 0.000 1.181 173 A CA 1.280 53.204 52.037 -0.190 0.000 0.623 173 A CB -0.609 18.216 19.000 -0.291 0.000 0.818 173 A HN 0.466 nan 8.150 nan 0.000 0.443 174 F N 0.237 120.164 119.950 -0.038 0.000 2.730 174 F HA 0.485 5.017 4.527 0.008 0.000 0.295 174 F C 1.186 177.010 175.800 0.041 0.000 1.143 174 F CA -0.344 57.639 58.000 -0.028 0.000 1.367 174 F CB -0.208 38.703 39.000 -0.148 0.000 0.970 174 F HN 0.191 nan 8.300 nan 0.000 0.514 175 A N 0.202 123.107 122.820 0.142 0.000 2.548 175 A HA 0.405 4.730 4.320 0.008 0.000 0.247 175 A C 1.555 179.211 177.584 0.120 0.000 1.067 175 A CA 0.864 52.973 52.037 0.119 0.000 0.757 175 A CB -0.615 18.425 19.000 0.066 0.000 0.996 175 A HN 0.996 nan 8.150 nan 0.000 0.504 176 G N 0.899 109.773 108.800 0.123 0.000 2.199 176 G HA2 -0.246 3.719 3.960 0.008 0.000 0.254 176 G HA3 -0.246 3.719 3.960 0.008 0.000 0.254 176 G C 0.376 175.349 174.900 0.122 0.000 0.982 176 G CA 0.469 45.627 45.100 0.096 0.000 0.632 176 G HN 1.305 nan 8.290 nan 0.000 0.529 177 H N 2.168 121.305 119.070 0.111 0.000 2.848 177 H HA 0.274 4.833 4.556 0.005 0.000 0.317 177 H C -0.659 174.721 175.328 0.087 0.000 1.046 177 H CA -0.666 55.456 56.048 0.123 0.000 1.470 177 H CB 1.328 31.226 29.762 0.227 0.000 1.483 177 H HN 0.082 nan 8.280 nan 0.000 0.548 178 P HA -0.209 nan 4.420 nan 0.000 0.217 178 P C 0.797 178.210 177.300 0.187 0.000 1.162 178 P CA 2.208 65.325 63.100 0.030 0.000 0.901 178 P CB 0.281 31.928 31.700 -0.089 0.000 0.793 179 E N -2.155 118.264 120.200 0.365 0.000 2.485 179 E HA 0.030 4.385 4.350 0.008 0.000 0.213 179 E C 1.777 178.537 176.600 0.266 0.000 0.923 179 E CA -0.006 56.575 56.400 0.301 0.000 1.054 179 E CB -0.336 29.498 29.700 0.223 0.000 1.077 179 E HN 0.057 nan 8.360 nan 0.000 0.509 180 Q N 1.780 121.580 119.800 0.001 0.000 2.396 180 Q HA 0.194 4.539 4.340 0.008 0.000 0.209 180 Q C 0.722 176.386 176.000 -0.560 0.000 0.906 180 Q CA 0.690 56.078 55.803 -0.692 0.000 0.927 180 Q CB 0.484 28.192 28.738 -1.717 0.000 1.069 180 Q HN 0.279 nan 8.270 nan 0.000 0.523 181 G N -1.305 107.486 108.800 -0.015 0.000 2.562 181 G HA2 0.407 4.371 3.960 0.008 0.000 0.275 181 G HA3 0.407 4.371 3.960 0.008 0.000 0.275 181 G C 0.282 175.317 174.900 0.225 0.000 1.196 181 G CA -0.289 44.883 45.100 0.120 0.000 0.908 181 G HN 0.546 nan 8.290 nan 0.000 0.524 182 G N -1.481 107.450 108.800 0.218 0.000 2.305 182 G HA2 -0.240 3.724 3.960 0.008 0.000 0.287 182 G HA3 -0.240 3.724 3.960 0.008 0.000 0.287 182 G C 0.219 175.337 174.900 0.363 0.000 1.036 182 G CA 0.399 45.645 45.100 0.243 0.000 0.887 182 G HN 0.466 nan 8.290 nan 0.000 0.505 183 W N 0.209 121.539 121.300 0.050 0.000 2.161 183 W HA 0.620 5.286 4.660 0.010 0.000 0.344 183 W C 1.150 177.691 176.519 0.037 0.000 1.262 183 W CA 0.159 57.527 57.345 0.038 0.000 1.270 183 W CB 0.823 30.308 29.460 0.042 0.000 1.126 183 W HN 0.568 nan 8.180 nan 0.000 0.598 184 T N -1.849 112.769 114.554 0.107 0.000 2.888 184 T HA 0.635 4.990 4.350 0.008 0.000 0.288 184 T C 0.797 175.501 174.700 0.008 0.000 1.063 184 T CA -0.226 61.907 62.100 0.056 0.000 1.010 184 T CB 1.444 70.316 68.868 0.007 0.000 1.214 184 T HN 0.429 nan 8.240 nan 0.000 0.533 185 A N 0.309 123.135 122.820 0.010 0.000 2.076 185 A HA 0.038 4.362 4.320 0.008 0.000 0.220 185 A C 2.237 179.784 177.584 -0.062 0.000 1.160 185 A CA 1.663 53.695 52.037 -0.007 0.000 0.653 185 A CB -1.298 17.701 19.000 -0.001 0.000 0.801 185 A HN 0.729 nan 8.150 nan 0.000 0.455 186 V N -0.547 119.314 119.914 -0.088 0.000 2.343 186 V HA -0.322 3.803 4.120 0.008 0.000 0.247 186 V C 2.677 178.647 176.094 -0.207 0.000 1.051 186 V CA 2.434 64.659 62.300 -0.126 0.000 1.036 186 V CB -0.725 31.030 31.823 -0.113 0.000 0.654 186 V HN 0.645 nan 8.190 nan 0.000 0.451 187 Q N -0.480 119.118 119.800 -0.337 0.000 2.119 187 Q HA -0.083 4.262 4.340 0.008 0.000 0.201 187 Q C 2.169 177.927 176.000 -0.402 0.000 0.972 187 Q CA 1.467 56.920 55.803 -0.582 0.000 0.847 187 Q CB -0.297 27.629 28.738 -1.354 0.000 0.903 187 Q HN 0.546 nan 8.270 nan 0.000 0.433 188 L N -0.218 120.889 121.223 -0.194 0.000 2.046 188 L HA -0.183 4.162 4.340 0.008 0.000 0.208 188 L C 2.386 179.183 176.870 -0.121 0.000 1.077 188 L CA 1.048 55.875 54.840 -0.021 0.000 0.747 188 L CB -0.717 41.358 42.059 0.027 0.000 0.896 188 L HN 0.249 nan 8.230 nan 0.000 0.432 189 A N 0.090 122.829 122.820 -0.135 0.000 1.902 189 A HA -0.218 4.107 4.320 0.008 0.000 0.217 189 A C 2.158 179.639 177.584 -0.172 0.000 1.181 189 A CA 1.663 53.610 52.037 -0.150 0.000 0.623 189 A CB -0.434 18.501 19.000 -0.108 0.000 0.818 189 A HN 0.476 nan 8.150 nan 0.000 0.443 190 E N -0.447 119.656 120.200 -0.161 0.000 2.077 190 E HA -0.210 4.145 4.350 0.008 0.000 0.193 190 E C 2.306 178.812 176.600 -0.157 0.000 0.989 190 E CA 1.295 57.609 56.400 -0.144 0.000 0.800 190 E CB -0.193 29.425 29.700 -0.136 0.000 0.746 190 E HN 0.577 nan 8.360 nan 0.000 0.452 191 R N 0.567 120.973 120.500 -0.156 0.000 2.090 191 R HA 0.012 4.356 4.340 0.008 0.000 0.228 191 R C 2.358 178.358 176.300 -0.501 0.000 1.110 191 R CA 0.807 56.793 56.100 -0.191 0.000 0.973 191 R CB -0.114 30.207 30.300 0.036 0.000 0.869 191 R HN 0.051 nan 8.270 nan 0.000 0.440 192 R N -0.056 120.064 120.500 -0.633 0.000 2.193 192 R HA -0.055 4.289 4.340 0.008 0.000 0.229 192 R C 2.142 178.152 176.300 -0.485 0.000 1.110 192 R CA 1.180 56.645 56.100 -1.058 0.000 0.988 192 R CB -0.266 29.486 30.300 -0.913 0.000 0.871 192 R HN 0.312 nan 8.270 nan 0.000 0.458 193 G N 0.967 109.572 108.800 -0.325 0.000 2.650 193 G HA2 -0.132 3.833 3.960 0.008 0.000 0.214 193 G HA3 -0.132 3.833 3.960 0.008 0.000 0.214 193 G C 0.142 174.929 174.900 -0.189 0.000 1.136 193 G CA -0.092 44.892 45.100 -0.194 0.000 0.789 193 G HN 0.296 nan 8.290 nan 0.000 0.536 194 E N -0.072 119.947 120.200 -0.302 0.000 2.354 194 E HA 0.425 4.780 4.350 0.008 0.000 0.269 194 E C 1.282 177.693 176.600 -0.314 0.000 1.036 194 E CA -0.117 56.099 56.400 -0.307 0.000 0.876 194 E CB 1.392 30.846 29.700 -0.409 0.000 1.009 194 E HN 0.075 nan 8.360 nan 0.000 0.416 195 A N 4.648 127.380 122.820 -0.146 0.000 2.024 195 A HA -0.149 4.176 4.320 0.008 0.000 0.220 195 A C 1.655 179.203 177.584 -0.062 0.000 1.164 195 A CA 1.107 53.095 52.037 -0.082 0.000 0.643 195 A CB -0.644 18.337 19.000 -0.032 0.000 0.806 195 A HN 0.938 nan 8.150 nan 0.000 0.451 196 W N -2.071 119.156 121.300 -0.121 0.000 2.678 196 W HA 0.150 4.814 4.660 0.006 0.000 0.256 196 W C 0.323 176.833 176.519 -0.014 0.000 1.280 196 W CA -0.510 56.749 57.345 -0.143 0.000 1.345 196 W CB -0.917 28.375 29.460 -0.281 0.000 1.118 196 W HN 0.205 nan 8.180 nan 0.000 0.629 197 F N 4.258 123.755 119.950 -0.756 0.000 2.572 197 F HA 0.147 4.683 4.527 0.015 0.000 0.370 197 F C -0.221 175.495 175.800 -0.140 0.000 1.103 197 F CA 0.331 57.953 58.000 -0.629 0.000 1.286 197 F CB 0.445 39.060 39.000 -0.641 0.000 1.105 197 F HN -0.207 nan 8.300 nan 0.000 0.583 198 D N 8.071 127.936 120.400 -0.893 0.000 2.602 198 D HA 0.259 4.904 4.640 0.008 0.000 0.245 198 D C -2.038 173.673 176.300 -0.981 0.000 1.325 198 D CA -2.011 51.583 54.000 -0.677 0.000 0.952 198 D CB 2.069 42.731 40.800 -0.230 0.000 1.317 198 D HN 0.224 nan 8.370 nan 0.000 0.577 199 P HA -0.091 nan 4.420 nan 0.000 0.219 199 P C 0.490 177.700 177.300 -0.149 0.000 1.146 199 P CA 0.760 63.622 63.100 -0.395 0.000 0.808 199 P CB 0.586 32.341 31.700 0.091 0.000 0.779 200 D N -0.381 119.938 120.400 -0.134 0.000 2.363 200 D HA 0.005 4.649 4.640 0.008 0.000 0.220 200 D C 1.973 178.246 176.300 -0.045 0.000 0.994 200 D CA 0.809 54.778 54.000 -0.051 0.000 0.890 200 D CB -0.536 40.243 40.800 -0.036 0.000 0.906 200 D HN 0.273 nan 8.370 nan 0.000 0.530 201 G N 0.167 108.917 108.800 -0.084 0.000 3.042 201 G HA2 0.076 4.041 3.960 0.008 0.000 0.212 201 G HA3 0.076 4.041 3.960 0.008 0.000 0.212 201 G C 0.392 175.315 174.900 0.038 0.000 1.166 201 G CA -0.150 44.949 45.100 -0.003 0.000 0.767 201 G HN 0.122 nan 8.290 nan 0.000 0.546 202 L N 1.602 122.791 121.223 -0.057 0.000 2.277 202 L HA 0.601 4.946 4.340 0.008 0.000 0.284 202 L C -0.679 176.212 176.870 0.035 0.000 1.028 202 L CA -1.270 53.508 54.840 -0.103 0.000 0.835 202 L CB 0.797 42.541 42.059 -0.526 0.000 1.215 202 L HN -0.066 nan 8.230 nan 0.000 0.425 203 I N 6.089 126.726 120.570 0.111 0.000 2.336 203 I HA 0.376 4.550 4.170 0.008 0.000 0.292 203 I C -0.523 175.702 176.117 0.179 0.000 0.991 203 I CA -0.377 61.006 61.300 0.137 0.000 1.227 203 I CB 1.156 39.231 38.000 0.125 0.000 1.366 203 I HN 0.467 nan 8.210 nan 0.000 0.466 204 L N 5.906 127.219 121.223 0.150 0.000 2.362 204 L HA 0.814 5.158 4.340 0.008 0.000 0.271 204 L C -0.291 176.588 176.870 0.015 0.000 1.002 204 L CA -0.808 54.066 54.840 0.057 0.000 0.818 204 L CB 1.989 44.083 42.059 0.058 0.000 1.298 204 L HN 0.623 nan 8.230 nan 0.000 0.420 205 A N 2.615 125.355 122.820 -0.134 0.000 2.330 205 A HA 0.841 5.166 4.320 0.008 0.000 0.313 205 A C -1.274 176.178 177.584 -0.220 0.000 1.124 205 A CA -0.269 51.738 52.037 -0.050 0.000 0.774 205 A CB 0.650 19.648 19.000 -0.003 0.000 1.198 205 A HN 0.499 nan 8.150 nan 0.000 0.465 206 F N 0.995 120.982 119.950 0.061 0.000 2.556 206 F HA 0.637 5.168 4.527 0.006 0.000 0.327 206 F C 1.137 176.960 175.800 0.038 0.000 1.059 206 F CA -0.317 57.714 58.000 0.050 0.000 0.953 206 F CB 2.084 41.108 39.000 0.041 0.000 1.227 206 F HN 0.696 nan 8.300 nan 0.000 0.478 207 G N 0.620 109.562 108.800 0.237 0.000 2.503 207 G HA2 0.423 4.388 3.960 0.008 0.000 0.257 207 G HA3 0.423 4.388 3.960 0.008 0.000 0.257 207 G C -1.484 173.497 174.900 0.134 0.000 1.214 207 G CA 0.029 45.213 45.100 0.140 0.000 0.839 207 G HN 0.561 nan 8.290 nan 0.000 0.559 216 R N 0.180 120.815 120.500 0.225 0.000 2.490 216 R HA 0.550 4.895 4.340 0.008 0.000 0.278 216 R C 0.193 176.655 176.300 0.270 0.000 1.069 216 R CA -0.662 55.574 56.100 0.225 0.000 1.080 216 R CB 0.811 31.184 30.300 0.121 0.000 1.030 216 R HN 0.506 nan 8.270 nan 0.000 0.491 217 L N 4.962 126.273 121.223 0.147 0.000 2.455 217 L HA 0.076 4.421 4.340 0.008 0.000 0.272 217 L C 0.143 176.939 176.870 -0.123 0.000 1.174 217 L CA 0.707 55.367 54.840 -0.300 0.000 0.869 217 L CB 0.694 42.581 42.059 -0.286 0.000 1.130 217 L HN 0.792 nan 8.230 nan 0.000 0.474 218 L N 4.416 125.543 121.223 -0.160 0.000 2.357 218 L HA 0.457 4.802 4.340 0.008 0.000 0.211 218 L C 1.006 177.850 176.870 -0.043 0.000 1.075 218 L CA 0.431 55.237 54.840 -0.058 0.000 0.830 218 L CB -0.306 41.731 42.059 -0.037 0.000 0.996 218 L HN 0.824 nan 8.230 nan 0.000 0.467 219 G N -0.246 108.524 108.800 -0.050 0.000 2.466 219 G HA2 0.450 4.414 3.960 0.008 0.000 0.291 219 G HA3 0.450 4.414 3.960 0.008 0.000 0.291 219 G C -1.953 173.016 174.900 0.116 0.000 1.460 219 G CA -0.473 44.634 45.100 0.010 0.000 0.791 219 G HN -0.051 nan 8.290 nan 0.000 0.505 220 F N -1.301 118.647 119.950 -0.004 0.000 2.645 220 F HA 0.839 5.373 4.527 0.011 0.000 0.310 220 F C -1.050 174.862 175.800 0.187 0.000 1.102 220 F CA -1.309 56.727 58.000 0.059 0.000 0.952 220 F CB 1.925 40.949 39.000 0.041 0.000 1.326 220 F HN 0.734 nan 8.300 nan 0.000 0.456 221 H N 1.905 121.117 119.070 0.237 0.000 3.078 221 H HA 0.203 4.763 4.556 0.007 0.000 0.319 221 H C -1.985 173.595 175.328 0.420 0.000 0.995 221 H CA -0.696 55.477 56.048 0.209 0.000 1.417 221 H CB 0.909 30.753 29.762 0.138 0.000 1.598 221 H HN 0.810 nan 8.280 nan 0.000 0.515 222 W N 7.199 128.825 121.300 0.543 0.000 2.332 222 W HA 0.190 4.850 4.660 0.000 0.000 0.306 222 W C -0.383 176.324 176.519 0.314 0.000 1.149 222 W CA -0.559 57.047 57.345 0.435 0.000 1.271 222 W CB 0.873 30.707 29.460 0.623 0.000 1.243 222 W HN 0.638 nan 8.180 nan 0.000 0.459 223 T N 2.366 117.193 114.554 0.455 0.000 2.944 223 T HA 0.645 5.000 4.350 0.008 0.000 0.284 223 T C -0.792 174.059 174.700 0.251 0.000 1.010 223 T CA -0.810 61.404 62.100 0.190 0.000 1.025 223 T CB 2.618 71.462 68.868 -0.039 0.000 1.079 223 T HN 0.461 nan 8.240 nan 0.000 0.516 224 K N 0.863 121.300 120.400 0.062 0.000 2.535 224 K HA 0.584 4.909 4.320 0.008 0.000 0.251 224 K C -2.157 174.412 176.600 -0.051 0.000 0.942 224 K CA -0.865 55.369 56.287 -0.089 0.000 0.798 224 K CB 2.268 34.361 32.500 -0.678 0.000 1.267 224 K HN 0.531 nan 8.250 nan 0.000 0.434 225 V N 4.324 124.258 119.914 0.033 0.000 2.407 225 V HA 0.254 4.379 4.120 0.008 0.000 0.291 225 V C -0.511 175.626 176.094 0.072 0.000 1.018 225 V CA -0.861 61.467 62.300 0.048 0.000 0.842 225 V CB 1.141 33.005 31.823 0.067 0.000 0.996 225 V HN 0.756 nan 8.190 nan 0.000 0.426 226 H N 7.378 126.418 119.070 -0.051 0.000 2.580 226 H HA 0.325 4.885 4.556 0.008 0.000 0.322 226 H C -1.986 173.368 175.328 0.042 0.000 1.082 226 H CA -1.927 54.097 56.048 -0.040 0.000 1.383 226 H CB 2.353 31.993 29.762 -0.203 0.000 1.450 226 H HN 0.325 nan 8.280 nan 0.000 0.505 227 P HA -0.094 nan 4.420 nan 0.000 0.221 227 P C 0.310 177.808 177.300 0.330 0.000 1.145 227 P CA 1.115 64.345 63.100 0.216 0.000 0.795 227 P CB 0.441 32.199 31.700 0.097 0.000 0.775 228 D N -2.871 117.895 120.400 0.609 0.000 2.349 228 D HA 0.030 4.675 4.640 0.008 0.000 0.214 228 D C 0.239 176.717 176.300 0.296 0.000 1.063 228 D CA 0.413 54.581 54.000 0.280 0.000 0.847 228 D CB -0.161 40.726 40.800 0.145 0.000 0.933 228 D HN 0.380 nan 8.370 nan 0.000 0.513 229 H N 0.567 119.643 119.070 0.011 0.000 2.380 229 H HA 0.234 4.796 4.556 0.009 0.000 0.231 229 H C -2.369 172.963 175.328 0.008 0.000 1.415 229 H CA -1.691 54.337 56.048 -0.034 0.000 1.433 229 H CB 1.086 30.798 29.762 -0.083 0.000 1.544 229 H HN -0.088 nan 8.280 nan 0.000 0.503 230 P HA -0.020 nan 4.420 nan 0.000 0.267 230 P C 1.166 178.484 177.300 0.030 0.000 1.200 230 P CA 1.090 64.226 63.100 0.059 0.000 0.772 230 P CB 0.710 32.432 31.700 0.037 0.000 0.855 231 G N 0.705 109.521 108.800 0.025 0.000 2.179 231 G HA2 -0.228 3.737 3.960 0.008 0.000 0.260 231 G HA3 -0.228 3.737 3.960 0.008 0.000 0.260 231 G C -0.227 174.672 174.900 -0.000 0.000 0.977 231 G CA -0.136 44.968 45.100 0.006 0.000 0.641 231 G HN 0.459 nan 8.290 nan 0.000 0.533 232 L N 0.308 121.541 121.223 0.017 0.000 2.365 232 L HA 0.764 5.108 4.340 0.008 0.000 0.273 232 L C 0.652 177.533 176.870 0.018 0.000 1.000 232 L CA -0.550 54.293 54.840 0.005 0.000 0.819 232 L CB 2.176 44.243 42.059 0.013 0.000 1.284 232 L HN 0.211 nan 8.230 nan 0.000 0.418 233 G N 1.409 110.212 108.800 0.004 0.000 2.453 233 G HA2 0.728 4.693 3.960 0.008 0.000 0.323 233 G HA3 0.728 4.693 3.960 0.008 0.000 0.323 233 G C -1.289 173.615 174.900 0.006 0.000 1.198 233 G CA -0.327 44.782 45.100 0.015 0.000 0.959 233 G HN 0.587 nan 8.290 nan 0.000 0.482 234 E N 0.116 120.320 120.200 0.006 0.000 2.266 234 E HA 0.378 4.733 4.350 0.008 0.000 0.268 234 E C -0.991 175.656 176.600 0.079 0.000 0.879 234 E CA -0.897 55.505 56.400 0.004 0.000 0.762 234 E CB 3.063 32.754 29.700 -0.015 0.000 1.199 234 E HN 0.203 nan 8.360 nan 0.000 0.422 235 V N 3.355 123.314 119.914 0.074 0.000 2.439 235 V HA -0.069 4.056 4.120 0.008 0.000 0.271 235 V C 0.024 176.220 176.094 0.171 0.000 1.040 235 V CA 0.531 62.960 62.300 0.217 0.000 1.002 235 V CB -0.200 31.586 31.823 -0.062 0.000 1.000 235 V HN 0.725 nan 8.190 nan 0.000 0.477 236 Y N 5.959 126.315 120.300 0.094 0.000 2.353 236 Y HA 0.369 4.922 4.550 0.005 0.000 0.294 236 Y C 0.600 176.517 175.900 0.029 0.000 1.135 236 Y CA 0.586 58.661 58.100 -0.042 0.000 1.176 236 Y CB 0.811 39.124 38.460 -0.245 0.000 1.124 236 Y HN 0.342 nan 8.280 nan 0.000 0.537 237 V N 2.019 122.057 119.914 0.206 0.000 2.668 237 V HA 0.337 4.461 4.120 0.008 0.000 0.304 237 V C -1.682 174.530 176.094 0.196 0.000 1.071 237 V CA -0.892 61.487 62.300 0.131 0.000 0.894 237 V CB 1.858 33.815 31.823 0.223 0.000 1.008 237 V HN 0.079 nan 8.190 nan 0.000 0.425 238 L N 4.004 125.228 121.223 0.002 0.000 2.356 238 L HA 1.024 5.368 4.340 0.008 0.000 0.277 238 L C 0.027 176.654 176.870 -0.405 0.000 0.996 238 L CA 0.276 54.970 54.840 -0.242 0.000 0.822 238 L CB 1.750 43.685 42.059 -0.207 0.000 1.256 238 L HN 0.800 nan 8.230 nan 0.000 0.413 239 G N 3.899 112.210 108.800 -0.814 0.000 2.753 239 G HA2 0.612 4.576 3.960 0.008 0.000 0.297 239 G HA3 0.612 4.576 3.960 0.008 0.000 0.297 239 G C -2.128 172.488 174.900 -0.473 0.000 1.430 239 G CA -0.482 44.229 45.100 -0.648 0.000 1.040 239 G HN 0.481 nan 8.290 nan 0.000 0.530 240 V N 1.970 121.702 119.914 -0.303 0.000 2.540 240 V HA 0.336 4.461 4.120 0.008 0.000 0.302 240 V C -0.362 175.661 176.094 -0.118 0.000 1.035 240 V CA -0.887 61.309 62.300 -0.174 0.000 0.873 240 V CB 1.787 33.512 31.823 -0.163 0.000 0.992 240 V HN 0.845 nan 8.190 nan 0.000 0.428 241 D N 6.137 126.509 120.400 -0.047 0.000 2.533 241 D HA 0.058 4.703 4.640 0.008 0.000 0.236 241 D C -1.586 174.684 176.300 -0.050 0.000 1.137 241 D CA -1.256 52.730 54.000 -0.024 0.000 0.867 241 D CB 1.847 42.649 40.800 0.003 0.000 1.170 241 D HN 0.208 nan 8.370 nan 0.000 0.474 242 P HA -0.123 nan 4.420 nan 0.000 0.218 242 P C 0.698 177.976 177.300 -0.037 0.000 1.146 242 P CA 1.725 64.792 63.100 -0.055 0.000 0.813 242 P CB 0.120 31.792 31.700 -0.046 0.000 0.778 243 A N -0.933 121.875 122.820 -0.020 0.000 2.216 243 A HA 0.166 4.491 4.320 0.008 0.000 0.214 243 A C 1.830 179.406 177.584 -0.013 0.000 1.160 243 A CA 1.525 53.555 52.037 -0.011 0.000 0.725 243 A CB -0.880 18.122 19.000 0.002 0.000 0.784 243 A HN 0.216 nan 8.150 nan 0.000 0.472 244 A N -1.426 121.380 122.820 -0.024 0.000 2.585 244 A HA 0.375 4.700 4.320 0.008 0.000 0.266 244 A C 0.611 178.170 177.584 -0.042 0.000 1.178 244 A CA -0.303 51.719 52.037 -0.025 0.000 0.966 244 A CB 0.107 19.095 19.000 -0.021 0.000 1.170 244 A HN 0.503 nan 8.150 nan 0.000 0.558 245 Q N -0.160 119.607 119.800 -0.054 0.000 2.396 245 Q HA 0.462 4.806 4.340 0.008 0.000 0.221 245 Q C -0.156 175.809 176.000 -0.059 0.000 1.025 245 Q CA -0.565 55.194 55.803 -0.073 0.000 0.946 245 Q CB 0.415 29.100 28.738 -0.089 0.000 1.224 245 Q HN 0.411 nan 8.270 nan 0.000 0.539 246 R N 0.054 120.513 120.500 -0.067 0.000 3.651 246 R HA -0.238 4.106 4.340 0.008 0.000 0.292 246 R C -0.023 176.253 176.300 -0.040 0.000 1.161 246 R CA 0.770 56.837 56.100 -0.055 0.000 0.787 246 R CB -1.128 29.142 30.300 -0.050 0.000 1.249 246 R HN 0.543 nan 8.270 nan 0.000 0.476 247 R N -0.914 119.563 120.500 -0.039 0.000 2.549 247 R HA 0.176 4.521 4.340 0.008 0.000 0.344 247 R C 1.123 177.409 176.300 -0.023 0.000 0.979 247 R CA 0.446 56.531 56.100 -0.026 0.000 1.140 247 R CB 1.428 31.717 30.300 -0.019 0.000 1.377 247 R HN 0.378 nan 8.270 nan 0.000 0.541 248 G N 0.952 109.732 108.800 -0.032 0.000 2.175 248 G HA2 -0.273 3.692 3.960 0.008 0.000 0.244 248 G HA3 -0.273 3.692 3.960 0.008 0.000 0.244 248 G C 0.733 175.617 174.900 -0.026 0.000 0.982 248 G CA 0.056 45.141 45.100 -0.026 0.000 0.641 248 G HN 0.201 nan 8.290 nan 0.000 0.527 249 L N 0.563 121.765 121.223 -0.035 0.000 2.109 249 L HA 0.134 4.479 4.340 0.008 0.000 0.207 249 L C 3.052 179.893 176.870 -0.048 0.000 1.086 249 L CA 1.594 56.415 54.840 -0.032 0.000 0.760 249 L CB -0.744 41.294 42.059 -0.036 0.000 0.910 249 L HN 0.322 nan 8.230 nan 0.000 0.437 250 G N -0.803 107.945 108.800 -0.085 0.000 2.421 250 G HA2 -0.303 3.661 3.960 0.008 0.000 0.216 250 G HA3 -0.303 3.661 3.960 0.008 0.000 0.216 250 G C 1.503 176.353 174.900 -0.084 0.000 1.171 250 G CA 0.512 45.538 45.100 -0.123 0.000 0.775 250 G HN 0.338 nan 8.290 nan 0.000 0.543 251 Q N -0.501 119.264 119.800 -0.058 0.000 2.050 251 Q HA -0.109 4.236 4.340 0.008 0.000 0.202 251 Q C 2.446 178.464 176.000 0.030 0.000 0.980 251 Q CA 1.416 57.213 55.803 -0.009 0.000 0.840 251 Q CB -0.232 28.504 28.738 -0.003 0.000 0.898 251 Q HN 0.545 nan 8.270 nan 0.000 0.424 252 M N 0.171 119.784 119.600 0.021 0.000 2.080 252 M HA -0.218 4.266 4.480 0.008 0.000 0.260 252 M C 1.961 178.305 176.300 0.074 0.000 1.068 252 M CA 1.474 56.800 55.300 0.044 0.000 1.109 252 M CB -0.072 32.547 32.600 0.032 0.000 1.342 252 M HN 0.318 nan 8.290 nan 0.000 0.405 253 L N -0.554 120.705 121.223 0.060 0.000 2.083 253 L HA -0.200 4.145 4.340 0.008 0.000 0.209 253 L C 2.326 179.325 176.870 0.215 0.000 1.083 253 L CA 1.606 56.518 54.840 0.120 0.000 0.752 253 L CB -0.794 41.300 42.059 0.059 0.000 0.899 253 L HN 0.355 nan 8.230 nan 0.000 0.433 254 T N -1.318 113.288 114.554 0.086 0.000 2.746 254 T HA -0.155 4.200 4.350 0.008 0.000 0.267 254 T C 2.128 176.991 174.700 0.270 0.000 1.039 254 T CA 1.594 63.763 62.100 0.116 0.000 1.142 254 T CB -0.092 68.842 68.868 0.111 0.000 0.866 254 T HN 0.248 nan 8.240 nan 0.000 0.444 255 S N 1.089 116.901 115.700 0.186 0.000 2.368 255 S HA 0.015 4.490 4.470 0.008 0.000 0.225 255 S C 2.041 176.729 174.600 0.147 0.000 1.030 255 S CA 0.830 59.122 58.200 0.154 0.000 0.999 255 S CB -0.407 62.854 63.200 0.102 0.000 0.844 255 S HN 0.421 nan 8.310 nan 0.000 0.459 256 I N 1.380 122.043 120.570 0.155 0.000 2.226 256 I HA -0.142 4.033 4.170 0.008 0.000 0.245 256 I C 2.670 178.865 176.117 0.130 0.000 1.100 256 I CA 1.177 62.554 61.300 0.128 0.000 1.374 256 I CB -0.791 37.283 38.000 0.124 0.000 1.057 256 I HN 0.365 nan 8.210 nan 0.000 0.413 257 G N 1.050 109.975 108.800 0.209 0.000 2.422 257 G HA2 -0.178 3.786 3.960 0.008 0.000 0.218 257 G HA3 -0.178 3.786 3.960 0.008 0.000 0.218 257 G C 1.698 176.658 174.900 0.101 0.000 1.146 257 G CA 0.530 45.665 45.100 0.058 0.000 0.769 257 G HN 0.314 nan 8.290 nan 0.000 0.547 258 I N 0.323 121.001 120.570 0.179 0.000 2.226 258 I HA -0.152 4.023 4.170 0.008 0.000 0.245 258 I C 2.759 178.914 176.117 0.063 0.000 1.100 258 I CA 0.446 61.819 61.300 0.123 0.000 1.374 258 I CB -0.243 37.824 38.000 0.112 0.000 1.057 258 I HN 0.019 nan 8.210 nan 0.000 0.413 259 V N -0.044 119.908 119.914 0.062 0.000 2.287 259 V HA -0.324 3.800 4.120 0.008 0.000 0.248 259 V C 2.617 178.730 176.094 0.031 0.000 1.053 259 V CA 2.310 64.634 62.300 0.040 0.000 1.027 259 V CB -0.615 31.233 31.823 0.043 0.000 0.646 259 V HN 0.477 nan 8.190 nan 0.000 0.447 260 S N -0.551 115.170 115.700 0.034 0.000 2.356 260 S HA -0.145 4.330 4.470 0.008 0.000 0.223 260 S C 1.961 176.571 174.600 0.017 0.000 1.032 260 S CA 1.690 59.902 58.200 0.021 0.000 1.005 260 S CB -0.323 62.884 63.200 0.012 0.000 0.867 260 S HN 0.489 nan 8.310 nan 0.000 0.449 261 L N 1.017 122.251 121.223 0.019 0.000 2.046 261 L HA -0.075 4.270 4.340 0.008 0.000 0.208 261 L C 2.956 179.836 176.870 0.016 0.000 1.077 261 L CA 1.269 56.122 54.840 0.020 0.000 0.747 261 L CB -0.690 41.388 42.059 0.031 0.000 0.896 261 L HN 0.435 nan 8.230 nan 0.000 0.432 262 A N -0.100 122.728 122.820 0.014 0.000 1.933 262 A HA -0.237 4.087 4.320 0.008 0.000 0.218 262 A C 2.428 180.016 177.584 0.006 0.000 1.175 262 A CA 1.685 53.725 52.037 0.005 0.000 0.628 262 A CB -0.541 18.459 19.000 0.000 0.000 0.814 262 A HN 0.358 nan 8.150 nan 0.000 0.444 263 R N -0.491 120.015 120.500 0.010 0.000 2.075 263 R HA -0.063 4.282 4.340 0.008 0.000 0.232 263 R C 2.295 178.600 176.300 0.009 0.000 1.126 263 R CA 1.387 57.492 56.100 0.009 0.000 0.963 263 R CB -0.216 30.090 30.300 0.011 0.000 0.858 263 R HN 0.490 nan 8.270 nan 0.000 0.435 264 R N -0.037 120.470 120.500 0.011 0.000 2.148 264 R HA 0.045 4.390 4.340 0.008 0.000 0.223 264 R C 0.791 177.100 176.300 0.014 0.000 1.088 264 R CA 0.528 56.635 56.100 0.013 0.000 0.985 264 R CB -0.085 30.224 30.300 0.015 0.000 0.880 264 R HN 0.181 nan 8.270 nan 0.000 0.451 276 E N 2.069 122.272 120.200 0.004 0.000 2.313 276 E HA 0.402 4.757 4.350 0.008 0.000 0.272 276 E C -2.521 174.060 176.600 -0.032 0.000 1.038 276 E CA -1.492 54.901 56.400 -0.011 0.000 0.863 276 E CB 1.226 30.924 29.700 -0.005 0.000 1.060 276 E HN 0.370 nan 8.360 nan 0.000 0.402 277 P HA 0.060 nan 4.420 nan 0.000 0.267 277 P C -1.277 175.992 177.300 -0.051 0.000 1.200 277 P CA 0.411 63.489 63.100 -0.035 0.000 0.772 277 P CB 0.747 32.432 31.700 -0.024 0.000 0.855 278 A N 1.607 124.392 122.820 -0.059 0.000 2.544 278 A HA 0.527 4.851 4.320 0.008 0.000 0.291 278 A C -1.560 175.989 177.584 -0.059 0.000 1.055 278 A CA -0.490 51.500 52.037 -0.079 0.000 0.651 278 A CB 0.706 19.637 19.000 -0.115 0.000 1.296 278 A HN 0.252 nan 8.150 nan 0.000 0.431 279 V N 1.067 120.953 119.914 -0.047 0.000 2.435 279 V HA 0.647 4.771 4.120 0.008 0.000 0.290 279 V C -0.360 175.787 176.094 0.089 0.000 1.030 279 V CA -0.257 62.066 62.300 0.038 0.000 0.881 279 V CB 0.958 32.850 31.823 0.117 0.000 0.983 279 V HN 1.129 nan 8.190 nan 0.000 0.445 280 L N 4.956 126.175 121.223 -0.006 0.000 2.323 280 L HA 1.056 5.400 4.340 0.008 0.000 0.265 280 L C -0.805 175.882 176.870 -0.304 0.000 1.012 280 L CA -0.720 54.031 54.840 -0.147 0.000 0.820 280 L CB 1.859 43.742 42.059 -0.294 0.000 1.334 280 L HN 0.540 nan 8.230 nan 0.000 0.427 281 L N -1.234 119.661 121.223 -0.548 0.000 2.600 281 L HA 0.719 5.064 4.340 0.008 0.000 0.257 281 L C -1.777 174.609 176.870 -0.807 0.000 1.048 281 L CA -0.714 53.726 54.840 -0.666 0.000 0.869 281 L CB 1.590 43.126 42.059 -0.872 0.000 1.482 281 L HN 0.575 nan 8.230 nan 0.000 0.408 282 Y N 0.387 120.575 120.300 -0.186 0.000 2.361 282 Y HA 0.826 5.381 4.550 0.008 0.000 0.337 282 Y C -0.423 175.448 175.900 -0.048 0.000 0.965 282 Y CA -0.950 57.093 58.100 -0.096 0.000 1.091 282 Y CB 2.351 40.763 38.460 -0.080 0.000 1.182 282 Y HN 0.612 nan 8.280 nan 0.000 0.450 283 V N 3.500 123.489 119.914 0.125 0.000 2.808 283 V HA 0.415 4.539 4.120 0.008 0.000 0.308 283 V C -0.758 175.416 176.094 0.133 0.000 1.099 283 V CA -0.724 61.665 62.300 0.148 0.000 0.920 283 V CB 1.855 33.796 31.823 0.196 0.000 1.014 283 V HN 0.713 nan 8.190 nan 0.000 0.425 284 E N 2.782 123.062 120.200 0.132 0.000 2.414 284 E HA 0.077 4.432 4.350 0.008 0.000 0.263 284 E C 1.345 177.992 176.600 0.079 0.000 1.000 284 E CA 0.813 57.280 56.400 0.112 0.000 0.914 284 E CB 1.616 31.381 29.700 0.108 0.000 0.948 284 E HN 0.946 nan 8.360 nan 0.000 0.444 285 S N 2.091 117.832 115.700 0.068 0.000 2.442 285 S HA -0.185 4.290 4.470 0.008 0.000 0.236 285 S C 0.820 175.437 174.600 0.029 0.000 1.007 285 S CA 1.380 59.609 58.200 0.048 0.000 0.965 285 S CB 0.003 63.228 63.200 0.041 0.000 0.773 285 S HN 0.518 nan 8.310 nan 0.000 0.504 286 D N 0.250 120.664 120.400 0.024 0.000 2.368 286 D HA 0.105 4.749 4.640 0.008 0.000 0.218 286 D C 0.026 176.325 176.300 -0.002 0.000 1.112 286 D CA -0.414 53.590 54.000 0.007 0.000 0.834 286 D CB -0.829 39.972 40.800 0.003 0.000 0.953 286 D HN 0.274 nan 8.370 nan 0.000 0.505 287 N N 1.346 120.047 118.700 0.002 0.000 2.663 287 N HA 0.022 4.767 4.740 0.008 0.000 0.250 287 N C 1.018 176.494 175.510 -0.056 0.000 1.129 287 N CA -0.111 52.925 53.050 -0.024 0.000 0.995 287 N CB 0.940 39.422 38.487 -0.008 0.000 1.324 287 N HN -0.152 nan 8.380 nan 0.000 0.512 288 V N 3.112 122.992 119.914 -0.057 0.000 2.295 288 V HA -0.243 3.882 4.120 0.008 0.000 0.246 288 V C 2.306 178.337 176.094 -0.103 0.000 1.049 288 V CA 2.243 64.505 62.300 -0.064 0.000 1.024 288 V CB -0.839 30.954 31.823 -0.051 0.000 0.648 288 V HN 0.707 nan 8.190 nan 0.000 0.447 289 A N -0.150 122.593 122.820 -0.128 0.000 1.902 289 A HA -0.113 4.212 4.320 0.008 0.000 0.217 289 A C 2.394 179.818 177.584 -0.267 0.000 1.181 289 A CA 2.173 54.106 52.037 -0.173 0.000 0.623 289 A CB -0.742 18.151 19.000 -0.178 0.000 0.818 289 A HN 0.570 nan 8.150 nan 0.000 0.443 290 A N -0.723 121.913 122.820 -0.308 0.000 1.897 290 A HA 0.079 4.403 4.320 0.008 0.000 0.215 290 A C 2.208 179.431 177.584 -0.601 0.000 1.181 290 A CA 1.533 53.221 52.037 -0.582 0.000 0.620 290 A CB -0.900 17.846 19.000 -0.422 0.000 0.821 290 A HN 0.360 nan 8.150 nan 0.000 0.443 291 V N 0.246 120.023 119.914 -0.228 0.000 2.332 291 V HA -0.312 3.813 4.120 0.008 0.000 0.248 291 V C 2.664 178.708 176.094 -0.082 0.000 1.055 291 V CA 2.380 64.638 62.300 -0.069 0.000 1.038 291 V CB -0.838 30.979 31.823 -0.009 0.000 0.651 291 V HN 0.531 nan 8.190 nan 0.000 0.450 292 R N -0.445 119.984 120.500 -0.119 0.000 2.081 292 R HA -0.146 4.199 4.340 0.008 0.000 0.235 292 R C 2.424 178.669 176.300 -0.092 0.000 1.131 292 R CA 1.958 58.010 56.100 -0.081 0.000 0.960 292 R CB -0.768 29.482 30.300 -0.083 0.000 0.856 292 R HN 0.517 nan 8.270 nan 0.000 0.436 293 T N 0.385 114.807 114.554 -0.221 0.000 2.684 293 T HA -0.171 4.183 4.350 0.008 0.000 0.267 293 T C 1.464 176.145 174.700 -0.031 0.000 1.036 293 T CA 1.540 63.511 62.100 -0.214 0.000 1.148 293 T CB -0.338 68.254 68.868 -0.460 0.000 0.863 293 T HN 0.212 nan 8.240 nan 0.000 0.436 294 Y N 1.692 121.974 120.300 -0.031 0.000 2.242 294 Y HA -0.001 4.553 4.550 0.007 0.000 0.291 294 Y C 2.680 178.705 175.900 0.209 0.000 1.137 294 Y CA 0.124 58.244 58.100 0.033 0.000 1.181 294 Y CB -1.009 37.304 38.460 -0.245 0.000 0.989 294 Y HN 0.310 nan 8.280 nan 0.000 0.527 295 Q N -0.197 119.756 119.800 0.254 0.000 2.170 295 Q HA -0.162 4.183 4.340 0.008 0.000 0.203 295 Q C 2.360 178.447 176.000 0.145 0.000 0.976 295 Q CA 1.848 57.763 55.803 0.188 0.000 0.858 295 Q CB -0.321 28.481 28.738 0.105 0.000 0.907 295 Q HN 0.555 nan 8.270 nan 0.000 0.433 296 S N -0.032 115.738 115.700 0.117 0.000 2.474 296 S HA -0.042 4.433 4.470 0.008 0.000 0.235 296 S C 1.472 176.130 174.600 0.096 0.000 0.997 296 S CA 0.620 58.869 58.200 0.081 0.000 0.949 296 S CB -0.027 63.202 63.200 0.048 0.000 0.766 296 S HN 0.318 nan 8.310 nan 0.000 0.517 297 L N 0.706 122.029 121.223 0.168 0.000 2.818 297 L HA 0.425 4.769 4.340 0.008 0.000 0.243 297 L C 1.594 178.473 176.870 0.016 0.000 1.185 297 L CA 0.200 55.121 54.840 0.135 0.000 0.988 297 L CB -0.048 42.168 42.059 0.262 0.000 1.292 297 L HN 0.542 nan 8.230 nan 0.000 0.519 298 G N -0.279 108.545 108.800 0.040 0.000 2.157 298 G HA2 -0.304 3.660 3.960 0.008 0.000 0.248 298 G HA3 -0.304 3.660 3.960 0.008 0.000 0.248 298 G C 0.159 175.007 174.900 -0.088 0.000 0.979 298 G CA -0.408 44.665 45.100 -0.045 0.000 0.650 298 G HN 0.175 nan 8.290 nan 0.000 0.529 299 F N 2.043 122.008 119.950 0.025 0.000 2.518 299 F HA 0.503 5.035 4.527 0.009 0.000 0.359 299 F C 1.377 177.191 175.800 0.024 0.000 1.118 299 F CA 1.137 59.141 58.000 0.006 0.000 1.287 299 F CB 1.096 40.090 39.000 -0.011 0.000 1.132 299 F HN 0.255 nan 8.300 nan 0.000 0.587 300 T N -1.586 113.090 114.554 0.202 0.000 2.883 300 T HA 0.410 4.765 4.350 0.008 0.000 0.296 300 T C -0.437 174.355 174.700 0.154 0.000 1.117 300 T CA -1.141 61.046 62.100 0.144 0.000 1.006 300 T CB 1.226 70.148 68.868 0.091 0.000 1.191 300 T HN 0.381 nan 8.240 nan 0.000 0.508 301 T N 2.348 116.974 114.554 0.120 0.000 2.867 301 T HA 0.134 4.489 4.350 0.008 0.000 0.297 301 T C -0.142 174.644 174.700 0.143 0.000 0.989 301 T CA 0.140 62.309 62.100 0.116 0.000 1.159 301 T CB 0.054 68.968 68.868 0.077 0.000 0.928 301 T HN 0.698 nan 8.240 nan 0.000 0.538 302 Y N 2.944 123.258 120.300 0.022 0.000 2.539 302 Y HA 0.281 4.835 4.550 0.008 0.000 0.284 302 Y C 1.022 176.935 175.900 0.023 0.000 1.134 302 Y CA 0.549 58.659 58.100 0.016 0.000 1.251 302 Y CB 0.606 39.067 38.460 0.000 0.000 1.260 302 Y HN 0.744 nan 8.280 nan 0.000 0.528 303 S N -0.861 114.900 115.700 0.102 0.000 2.587 303 S HA 0.683 5.157 4.470 0.008 0.000 0.269 303 S C -1.804 172.851 174.600 0.093 0.000 1.154 303 S CA -0.765 57.456 58.200 0.035 0.000 0.824 303 S CB 1.824 65.055 63.200 0.050 0.000 1.118 303 S HN -0.056 nan 8.310 nan 0.000 0.462 304 V N 1.333 121.292 119.914 0.076 0.000 2.709 304 V HA 0.578 4.702 4.120 0.008 0.000 0.308 304 V C -1.420 174.727 176.094 0.087 0.000 1.062 304 V CA -0.654 61.696 62.300 0.084 0.000 0.901 304 V CB 1.977 33.839 31.823 0.064 0.000 1.003 304 V HN 0.951 nan 8.190 nan 0.000 0.425 305 D N 1.947 122.398 120.400 0.086 0.000 2.193 305 D HA 0.611 5.256 4.640 0.008 0.000 0.244 305 D C -0.231 176.198 176.300 0.215 0.000 1.064 305 D CA 0.016 54.063 54.000 0.078 0.000 0.845 305 D CB 1.970 42.665 40.800 -0.174 0.000 1.148 305 D HN 0.537 nan 8.370 nan 0.000 0.464 306 T N 1.005 115.671 114.554 0.186 0.000 2.807 306 T HA 0.679 5.034 4.350 0.008 0.000 0.279 306 T C -0.285 174.328 174.700 -0.146 0.000 0.993 306 T CA -0.682 61.387 62.100 -0.051 0.000 0.970 306 T CB 1.539 70.165 68.868 -0.404 0.000 0.950 306 T HN 0.337 nan 8.240 nan 0.000 0.441 307 A N 3.262 125.847 122.820 -0.393 0.000 2.274 307 A HA 0.704 5.029 4.320 0.008 0.000 0.309 307 A C -1.192 176.136 177.584 -0.426 0.000 1.226 307 A CA -0.459 51.190 52.037 -0.646 0.000 0.853 307 A CB 0.097 18.540 19.000 -0.929 0.000 1.146 307 A HN 0.789 nan 8.150 nan 0.000 0.518 308 Y N 0.907 121.161 120.300 -0.077 0.000 2.420 308 Y HA 0.660 5.215 4.550 0.008 0.000 0.334 308 Y C 0.587 176.529 175.900 0.070 0.000 1.094 308 Y CA 0.287 58.401 58.100 0.022 0.000 1.126 308 Y CB 2.139 40.642 38.460 0.071 0.000 1.217 308 Y HN 0.974 nan 8.280 nan 0.000 0.462 309 A N 2.017 124.975 122.820 0.230 0.000 2.581 309 A HA 0.690 5.014 4.320 0.008 0.000 0.290 309 A C -1.493 176.163 177.584 0.119 0.000 1.119 309 A CA -0.841 51.282 52.037 0.143 0.000 0.670 309 A CB 0.864 19.874 19.000 0.016 0.000 1.280 309 A HN 0.699 nan 8.150 nan 0.000 0.425 310 L N 0.000 121.274 121.223 0.085 0.000 2.949 310 L HA 0.000 4.345 4.340 0.008 0.000 0.249 310 L CA 0.000 54.875 54.840 0.058 0.000 0.813 310 L CB 0.000 42.086 42.059 0.045 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502