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 2pe2_1_A DATA FIRST_RESID 74 DATA SEQUENCE PRKKRPEDFK FGKILGEGSF STVVLARELA TSREYAIKIL EKRHIIKENK DATA SEQUENCE VPYVTRERDV MSRLDHPFFV KLYFTFQDDE KLYFGLSYAK NGELLKYIRK DATA SEQUENCE IGSFDETCTR FYTAEIVSAL EYLHGKGIIH RDLKPENILL NEDMHIQITD DATA SEQUENCE FGTAKVLXXX XXXXXXXXFV GTAQYVSPEL LTEKSACKSS DLWALGCIIY DATA SEQUENCE QLVAGLPPFR AGNEYLIFQK IIKLEYDFPE KFFPKARDLV EKLLVLDATK DATA SEQUENCE RLGCEEMEGY GPLKAHPFFE SVTWENLHQQ TPPKLT 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 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P C 0.000 177.304 177.300 0.007 0.000 1.155 74 P CA 0.000 63.108 63.100 0.014 0.000 0.800 74 P CB 0.000 31.719 31.700 0.031 0.000 0.726 75 R N 2.482 122.973 120.500 -0.015 0.000 2.698 75 R HA 0.240 4.579 4.340 -0.001 0.000 0.266 75 R C 0.630 176.910 176.300 -0.032 0.000 1.026 75 R CA 0.089 56.173 56.100 -0.026 0.000 1.102 75 R CB -0.217 30.054 30.300 -0.050 0.000 0.978 75 R HN 0.433 nan 8.270 nan 0.000 0.436 76 K N 2.309 122.700 120.400 -0.016 0.000 2.451 76 K HA 0.047 4.367 4.320 -0.001 0.000 0.280 76 K C -0.121 176.400 176.600 -0.132 0.000 1.020 76 K CA 0.211 56.495 56.287 -0.006 0.000 1.008 76 K CB 0.640 33.168 32.500 0.046 0.000 0.917 76 K HN 0.609 nan 8.250 nan 0.000 0.478 77 K N 2.255 122.528 120.400 -0.211 0.000 2.180 77 K HA 0.187 4.506 4.320 -0.001 0.000 0.251 77 K C 0.335 176.431 176.600 -0.840 0.000 1.014 77 K CA -0.015 55.994 56.287 -0.463 0.000 0.913 77 K CB 0.583 32.795 32.500 -0.480 0.000 1.008 77 K HN 0.433 nan 8.250 nan 0.000 0.490 78 R N 0.730 120.747 120.500 -0.806 0.000 2.888 78 R HA 0.248 4.587 4.340 -0.001 0.000 0.264 78 R C -2.135 173.842 176.300 -0.539 0.000 1.045 78 R CA -2.057 53.566 56.100 -0.794 0.000 0.962 78 R CB 0.590 30.687 30.300 -0.338 0.000 1.210 78 R HN 0.298 nan 8.270 nan 0.000 0.479 79 P HA -0.153 nan 4.420 nan 0.000 0.218 79 P C 0.103 177.578 177.300 0.291 0.000 1.148 79 P CA 1.285 64.507 63.100 0.204 0.000 0.822 79 P CB 0.264 32.025 31.700 0.102 0.000 0.784 80 E N -0.786 119.453 120.200 0.066 0.000 2.347 80 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 80 E C 1.290 177.854 176.600 -0.059 0.000 1.008 80 E CA 0.698 57.118 56.400 0.033 0.000 0.852 80 E CB -0.779 28.907 29.700 -0.022 0.000 0.783 80 E HN 0.290 nan 8.360 nan 0.000 0.505 81 D N -0.423 119.867 120.400 -0.183 0.000 2.348 81 D HA -0.016 4.624 4.640 -0.001 0.000 0.216 81 D C -0.318 175.576 176.300 -0.677 0.000 0.970 81 D CA 0.639 54.345 54.000 -0.490 0.000 0.889 81 D CB 0.140 40.476 40.800 -0.773 0.000 0.912 81 D HN 0.122 nan 8.370 nan 0.000 0.524 82 F N 0.175 120.047 119.950 -0.130 0.000 2.546 82 F HA 0.316 4.842 4.527 -0.001 0.000 0.320 82 F C 0.644 176.347 175.800 -0.162 0.000 1.076 82 F CA -1.202 56.660 58.000 -0.229 0.000 0.928 82 F CB 1.782 40.461 39.000 -0.535 0.000 1.189 82 F HN -0.509 nan 8.300 nan 0.000 0.465 83 K N 3.117 123.522 120.400 0.009 0.000 2.292 83 K HA 0.425 4.744 4.320 -0.001 0.000 0.270 83 K C -1.391 175.205 176.600 -0.007 0.000 1.062 83 K CA -0.308 56.009 56.287 0.050 0.000 0.916 83 K CB 0.317 32.840 32.500 0.037 0.000 1.166 83 K HN 0.444 nan 8.250 nan 0.000 0.458 84 F N 1.978 122.013 119.950 0.142 0.000 2.418 84 F HA 0.337 4.863 4.527 -0.001 0.000 0.341 84 F C 1.363 177.205 175.800 0.069 0.000 1.120 84 F CA 0.548 58.615 58.000 0.111 0.000 1.232 84 F CB 1.499 40.565 39.000 0.110 0.000 1.175 84 F HN 0.710 nan 8.300 nan 0.000 0.569 85 G N 1.556 110.480 108.800 0.206 0.000 3.392 85 G HA2 0.347 4.307 3.960 -0.001 0.000 0.185 85 G HA3 0.347 4.307 3.960 -0.001 0.000 0.185 85 G C -0.957 174.010 174.900 0.112 0.000 1.206 85 G CA -0.877 44.296 45.100 0.122 0.000 0.776 85 G HN 0.567 nan 8.290 nan 0.000 0.697 86 K N -0.112 120.328 120.400 0.067 0.000 2.202 86 K HA 0.475 4.794 4.320 -0.001 0.000 0.264 86 K C -0.362 176.277 176.600 0.064 0.000 1.010 86 K CA -0.389 55.934 56.287 0.060 0.000 0.940 86 K CB 1.475 34.004 32.500 0.048 0.000 0.983 86 K HN 0.237 nan 8.250 nan 0.000 0.475 87 I N 3.540 124.145 120.570 0.058 0.000 2.471 87 I HA -0.060 4.109 4.170 -0.001 0.000 0.286 87 I C 0.908 177.062 176.117 0.061 0.000 1.079 87 I CA -0.194 61.140 61.300 0.056 0.000 1.398 87 I CB 0.505 38.528 38.000 0.038 0.000 1.403 87 I HN 0.635 nan 8.210 nan 0.000 0.530 88 L N 5.787 127.054 121.223 0.073 0.000 2.408 88 L HA 0.350 4.689 4.340 -0.001 0.000 0.215 88 L C 0.976 177.898 176.870 0.086 0.000 1.081 88 L CA 0.064 54.960 54.840 0.095 0.000 0.840 88 L CB -0.042 42.094 42.059 0.129 0.000 1.002 88 L HN 0.739 nan 8.230 nan 0.000 0.468 89 G N -0.096 108.747 108.800 0.071 0.000 2.720 89 G HA2 0.536 4.496 3.960 -0.001 0.000 0.295 89 G HA3 0.536 4.496 3.960 -0.001 0.000 0.295 89 G C -1.587 173.338 174.900 0.042 0.000 1.437 89 G CA -0.407 44.730 45.100 0.062 0.000 0.886 89 G HN -0.075 nan 8.290 nan 0.000 0.509 90 E N 0.173 120.392 120.200 0.032 0.000 2.256 90 E HA 0.618 4.968 4.350 -0.001 0.000 0.268 90 E C -0.176 176.433 176.600 0.014 0.000 0.877 90 E CA -0.922 55.486 56.400 0.012 0.000 0.757 90 E CB 2.732 32.431 29.700 -0.002 0.000 1.183 90 E HN 0.707 nan 8.360 nan 0.000 0.418 91 G N 0.326 109.131 108.800 0.009 0.000 3.140 91 G HA2 0.266 4.226 3.960 -0.001 0.000 0.271 91 G HA3 0.266 4.226 3.960 -0.001 0.000 0.271 91 G C 0.398 175.268 174.900 -0.050 0.000 1.370 91 G CA -0.477 44.629 45.100 0.011 0.000 1.014 91 G HN 0.339 nan 8.290 nan 0.000 0.541 92 S N -0.960 114.678 115.700 -0.103 0.000 2.423 92 S HA 0.034 4.504 4.470 -0.001 0.000 0.231 92 S C 0.913 175.159 174.600 -0.589 0.000 1.014 92 S CA 1.197 59.164 58.200 -0.388 0.000 0.965 92 S CB -0.224 62.641 63.200 -0.559 0.000 0.785 92 S HN 0.399 nan 8.310 nan 0.000 0.495 93 F N 0.868 120.857 119.950 0.064 0.000 2.781 93 F HA 0.355 4.881 4.527 -0.001 0.000 0.322 93 F C 0.672 176.478 175.800 0.011 0.000 1.108 93 F CA -0.426 57.611 58.000 0.060 0.000 1.179 93 F CB 0.554 39.520 39.000 -0.057 0.000 1.072 93 F HN 0.048 nan 8.300 nan 0.000 0.545 94 S N -1.396 114.364 115.700 0.100 0.000 2.588 94 S HA 0.749 5.218 4.470 -0.001 0.000 0.269 94 S C -0.791 173.801 174.600 -0.013 0.000 1.157 94 S CA -0.628 57.580 58.200 0.013 0.000 0.824 94 S CB 2.279 65.480 63.200 0.002 0.000 1.126 94 S HN -0.143 nan 8.310 nan 0.000 0.464 95 T N 1.529 116.055 114.554 -0.046 0.000 2.879 95 T HA 0.573 4.922 4.350 -0.001 0.000 0.290 95 T C -0.890 173.802 174.700 -0.012 0.000 0.993 95 T CA -0.534 61.550 62.100 -0.027 0.000 0.975 95 T CB 1.451 70.291 68.868 -0.046 0.000 0.981 95 T HN 0.679 nan 8.240 nan 0.000 0.439 96 V N 4.087 124.019 119.914 0.029 0.000 2.383 96 V HA 0.477 4.597 4.120 -0.001 0.000 0.275 96 V C -0.071 176.071 176.094 0.080 0.000 1.036 96 V CA -0.564 61.774 62.300 0.062 0.000 0.889 96 V CB 1.198 33.075 31.823 0.090 0.000 0.985 96 V HN 0.705 nan 8.190 nan 0.000 0.459 97 V N 5.858 125.841 119.914 0.115 0.000 2.555 97 V HA 0.415 4.535 4.120 -0.001 0.000 0.302 97 V C -0.209 175.964 176.094 0.131 0.000 1.038 97 V CA -0.848 61.543 62.300 0.152 0.000 0.887 97 V CB 1.882 33.857 31.823 0.253 0.000 0.991 97 V HN 0.695 nan 8.190 nan 0.000 0.434 98 L N 4.566 125.816 121.223 0.045 0.000 2.410 98 L HA 0.652 4.992 4.340 -0.001 0.000 0.273 98 L C 0.308 177.153 176.870 -0.042 0.000 1.144 98 L CA 0.626 55.406 54.840 -0.100 0.000 0.863 98 L CB 0.318 42.242 42.059 -0.225 0.000 1.140 98 L HN 0.883 nan 8.230 nan 0.000 0.463 99 A N 6.153 128.920 122.820 -0.089 0.000 2.435 99 A HA 0.748 5.068 4.320 -0.001 0.000 0.304 99 A C -0.724 176.866 177.584 0.010 0.000 1.064 99 A CA -0.828 51.118 52.037 -0.152 0.000 0.727 99 A CB 1.087 19.794 19.000 -0.487 0.000 1.284 99 A HN 0.737 nan 8.150 nan 0.000 0.415 100 R N 1.521 122.041 120.500 0.033 0.000 2.343 100 R HA 0.345 4.685 4.340 -0.001 0.000 0.320 100 R C -0.525 175.847 176.300 0.121 0.000 0.956 100 R CA -0.322 55.824 56.100 0.077 0.000 0.836 100 R CB 0.984 31.289 30.300 0.010 0.000 1.151 100 R HN 0.877 nan 8.270 nan 0.000 0.450 101 E N 4.483 124.770 120.200 0.144 0.000 2.290 101 E HA 0.006 4.355 4.350 -0.001 0.000 0.277 101 E C 0.547 177.044 176.600 -0.171 0.000 1.035 101 E CA -0.143 56.160 56.400 -0.160 0.000 0.873 101 E CB 0.864 30.525 29.700 -0.065 0.000 1.029 101 E HN 0.680 nan 8.360 nan 0.000 0.419 102 L N 3.909 124.979 121.223 -0.255 0.000 2.156 102 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 102 L C 2.251 179.043 176.870 -0.131 0.000 1.095 102 L CA 1.088 55.835 54.840 -0.155 0.000 0.770 102 L CB -0.313 41.654 42.059 -0.154 0.000 0.914 102 L HN 0.644 nan 8.230 nan 0.000 0.439 103 A N -0.251 122.469 122.820 -0.167 0.000 2.014 103 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 103 A C 2.225 179.763 177.584 -0.077 0.000 1.163 103 A CA 1.957 53.922 52.037 -0.120 0.000 0.652 103 A CB -0.489 18.426 19.000 -0.142 0.000 0.808 103 A HN 0.502 nan 8.150 nan 0.000 0.449 104 T N -5.336 109.178 114.554 -0.067 0.000 2.958 104 T HA 0.187 4.537 4.350 -0.001 0.000 0.256 104 T C 0.947 175.632 174.700 -0.025 0.000 0.983 104 T CA 1.270 63.352 62.100 -0.030 0.000 0.924 104 T CB -0.241 68.628 68.868 0.001 0.000 1.136 104 T HN 1.575 nan 8.240 nan 0.000 0.506 105 S N 0.637 116.317 115.700 -0.032 0.000 3.270 105 S HA -0.251 4.219 4.470 -0.001 0.000 0.293 105 S C 0.223 174.807 174.600 -0.027 0.000 1.278 105 S CA 0.636 58.821 58.200 -0.024 0.000 1.038 105 S CB -2.405 60.785 63.200 -0.018 0.000 1.218 105 S HN 0.872 nan 8.310 nan 0.000 0.659 106 R N 1.414 121.892 120.500 -0.036 0.000 2.643 106 R HA 0.394 4.733 4.340 -0.001 0.000 0.270 106 R C 0.291 176.495 176.300 -0.160 0.000 1.061 106 R CA 0.225 56.246 56.100 -0.131 0.000 1.107 106 R CB 0.295 30.477 30.300 -0.196 0.000 0.999 106 R HN 0.592 nan 8.270 nan 0.000 0.460 107 E N 1.925 121.982 120.200 -0.238 0.000 2.156 107 E HA 0.211 4.560 4.350 -0.001 0.000 0.279 107 E C -1.239 175.155 176.600 -0.344 0.000 0.965 107 E CA -0.367 55.927 56.400 -0.177 0.000 0.789 107 E CB 1.170 30.839 29.700 -0.053 0.000 1.098 107 E HN 0.354 nan 8.360 nan 0.000 0.397 108 Y N 0.194 120.520 120.300 0.044 0.000 2.485 108 Y HA 0.475 5.024 4.550 -0.001 0.000 0.345 108 Y C 0.069 175.965 175.900 -0.007 0.000 0.998 108 Y CA -1.132 57.002 58.100 0.057 0.000 1.059 108 Y CB 1.826 40.359 38.460 0.122 0.000 1.234 108 Y HN 0.523 nan 8.280 nan 0.000 0.461 109 A N 4.099 127.062 122.820 0.239 0.000 2.343 109 A HA 0.535 4.855 4.320 -0.001 0.000 0.305 109 A C -0.546 177.132 177.584 0.157 0.000 1.308 109 A CA -0.355 51.784 52.037 0.170 0.000 0.949 109 A CB -0.749 18.395 19.000 0.240 0.000 1.148 109 A HN 0.705 nan 8.150 nan 0.000 0.545 110 I N 2.983 123.630 120.570 0.128 0.000 2.304 110 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 110 I C 0.515 176.688 176.117 0.093 0.000 1.018 110 I CA -0.314 61.051 61.300 0.109 0.000 1.260 110 I CB 1.336 39.433 38.000 0.162 0.000 1.390 110 I HN 0.636 nan 8.210 nan 0.000 0.475 111 K N 7.911 128.335 120.400 0.040 0.000 2.258 111 K HA 0.507 4.826 4.320 -0.001 0.000 0.284 111 K C -0.905 175.558 176.600 -0.228 0.000 1.051 111 K CA -0.369 55.893 56.287 -0.042 0.000 0.923 111 K CB 0.790 33.293 32.500 0.005 0.000 1.046 111 K HN 0.554 nan 8.250 nan 0.000 0.474 112 I N 6.112 126.532 120.570 -0.249 0.000 2.378 112 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 112 I C -0.673 175.219 176.117 -0.375 0.000 0.992 112 I CA -1.004 60.028 61.300 -0.448 0.000 1.154 112 I CB 1.343 39.090 38.000 -0.422 0.000 1.315 112 I HN 0.356 nan 8.210 nan 0.000 0.448 113 L N 5.717 126.669 121.223 -0.452 0.000 2.346 113 L HA 0.470 4.809 4.340 -0.001 0.000 0.276 113 L C -0.057 176.682 176.870 -0.218 0.000 1.006 113 L CA -0.458 54.219 54.840 -0.272 0.000 0.817 113 L CB 1.740 43.619 42.059 -0.299 0.000 1.272 113 L HN 0.672 nan 8.230 nan 0.000 0.421 114 E N 2.395 122.546 120.200 -0.082 0.000 2.130 114 E HA 0.144 4.494 4.350 -0.001 0.000 0.284 114 E C 0.427 177.037 176.600 0.017 0.000 1.018 114 E CA -0.315 56.060 56.400 -0.041 0.000 0.817 114 E CB 1.192 30.890 29.700 -0.002 0.000 1.078 114 E HN 0.486 nan 8.360 nan 0.000 0.396 115 K N 3.438 123.836 120.400 -0.004 0.000 2.063 115 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 115 K C 2.130 178.756 176.600 0.044 0.000 1.048 115 K CA 1.559 57.855 56.287 0.016 0.000 0.928 115 K CB -0.048 32.463 32.500 0.018 0.000 0.713 115 K HN 0.456 nan 8.250 nan 0.000 0.442 116 R N 0.527 121.061 120.500 0.057 0.000 2.083 116 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 116 R C 2.252 178.628 176.300 0.126 0.000 1.137 116 R CA 1.769 57.913 56.100 0.074 0.000 0.951 116 R CB -0.395 29.943 30.300 0.062 0.000 0.851 116 R HN 0.411 nan 8.270 nan 0.000 0.434 117 H N -0.148 118.943 119.070 0.036 0.000 2.389 117 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 117 H C 1.925 177.330 175.328 0.127 0.000 1.081 117 H CA 1.438 57.533 56.048 0.079 0.000 1.345 117 H CB 0.252 30.058 29.762 0.074 0.000 1.393 117 H HN 0.205 nan 8.280 nan 0.000 0.520 118 I N 1.164 121.759 120.570 0.041 0.000 2.179 118 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 118 I C 2.637 178.713 176.117 -0.068 0.000 1.088 118 I CA 1.102 62.359 61.300 -0.071 0.000 1.357 118 I CB -0.960 37.016 38.000 -0.041 0.000 1.051 118 I HN 0.343 nan 8.210 nan 0.000 0.409 119 I N 0.679 121.244 120.570 -0.009 0.000 2.202 119 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 119 I C 2.608 178.728 176.117 0.006 0.000 1.091 119 I CA 1.300 62.601 61.300 0.000 0.000 1.368 119 I CB -0.404 37.608 38.000 0.019 0.000 1.058 119 I HN 0.205 nan 8.210 nan 0.000 0.410 120 K N 0.884 121.302 120.400 0.030 0.000 2.152 120 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 120 K C 1.418 178.037 176.600 0.032 0.000 1.048 120 K CA 1.405 57.721 56.287 0.048 0.000 0.933 120 K CB 0.151 32.711 32.500 0.101 0.000 0.721 120 K HN 0.196 nan 8.250 nan 0.000 0.447 121 E N 0.555 120.747 120.200 -0.012 0.000 2.476 121 E HA 0.025 4.375 4.350 -0.001 0.000 0.196 121 E C -0.617 175.935 176.600 -0.079 0.000 1.029 121 E CA 0.018 56.405 56.400 -0.022 0.000 0.896 121 E CB 0.089 29.802 29.700 0.022 0.000 1.012 121 E HN 0.367 nan 8.360 nan 0.000 0.475 122 N N 1.254 119.919 118.700 -0.059 0.000 2.738 122 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 122 N C 0.242 175.719 175.510 -0.056 0.000 1.047 122 N CA 0.402 53.430 53.050 -0.038 0.000 0.707 122 N CB -0.355 38.130 38.487 -0.002 0.000 0.937 122 N HN -0.034 nan 8.380 nan 0.000 0.545 123 K N -0.425 119.892 120.400 -0.137 0.000 2.373 123 K HA 0.258 4.577 4.320 -0.001 0.000 0.202 123 K C 1.257 177.855 176.600 -0.003 0.000 1.025 123 K CA 0.001 56.202 56.287 -0.145 0.000 1.115 123 K CB 0.448 32.615 32.500 -0.554 0.000 0.858 123 K HN 0.169 nan 8.250 nan 0.000 0.525 124 V N 1.942 121.853 119.914 -0.005 0.000 2.332 124 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 124 V C -0.895 175.204 176.094 0.008 0.000 1.055 124 V CA 1.884 64.188 62.300 0.006 0.000 1.038 124 V CB -1.141 30.683 31.823 0.001 0.000 0.651 124 V HN 0.163 nan 8.190 nan 0.000 0.450 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 1.237 178.440 177.300 -0.161 0.000 1.149 125 P CA 1.447 64.480 63.100 -0.111 0.000 0.817 125 P CB -0.081 31.506 31.700 -0.189 0.000 0.785 126 Y N -1.166 119.075 120.300 -0.099 0.000 2.243 126 Y HA -0.107 4.442 4.550 -0.001 0.000 0.293 126 Y C 2.378 178.242 175.900 -0.061 0.000 1.124 126 Y CA 0.768 58.801 58.100 -0.111 0.000 1.159 126 Y CB -1.248 37.104 38.460 -0.180 0.000 1.008 126 Y HN -0.279 nan 8.280 nan 0.000 0.527 127 V N -0.794 119.190 119.914 0.117 0.000 2.343 127 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 127 V C 2.135 178.308 176.094 0.132 0.000 1.051 127 V CA 2.366 64.750 62.300 0.141 0.000 1.036 127 V CB -1.040 30.849 31.823 0.110 0.000 0.654 127 V HN 0.428 nan 8.190 nan 0.000 0.451 128 T N -0.295 114.293 114.554 0.056 0.000 2.746 128 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 128 T C 2.053 176.734 174.700 -0.031 0.000 1.039 128 T CA 1.819 63.926 62.100 0.012 0.000 1.142 128 T CB -0.250 68.608 68.868 -0.016 0.000 0.866 128 T HN 0.423 nan 8.240 nan 0.000 0.444 129 R N 1.021 121.491 120.500 -0.050 0.000 2.092 129 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 129 R C 2.383 178.657 176.300 -0.044 0.000 1.119 129 R CA 1.648 57.704 56.100 -0.073 0.000 0.970 129 R CB -0.147 30.081 30.300 -0.119 0.000 0.864 129 R HN 0.526 nan 8.270 nan 0.000 0.440 130 E N 0.461 120.669 120.200 0.014 0.000 2.038 130 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 130 E C 2.132 178.689 176.600 -0.071 0.000 1.000 130 E CA 1.535 57.967 56.400 0.053 0.000 0.803 130 E CB -0.098 29.702 29.700 0.167 0.000 0.750 130 E HN 0.298 nan 8.360 nan 0.000 0.448 131 R N 0.163 120.573 120.500 -0.150 0.000 2.081 131 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 131 R C 1.704 177.867 176.300 -0.228 0.000 1.131 131 R CA 2.010 57.911 56.100 -0.332 0.000 0.960 131 R CB -0.056 30.020 30.300 -0.372 0.000 0.856 131 R HN 0.225 nan 8.270 nan 0.000 0.436 132 D N -0.230 120.076 120.400 -0.157 0.000 2.117 132 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 132 D C 1.957 178.158 176.300 -0.165 0.000 0.982 132 D CA 1.093 55.009 54.000 -0.140 0.000 0.828 132 D CB -0.156 40.580 40.800 -0.107 0.000 0.967 132 D HN 0.102 nan 8.370 nan 0.000 0.464 133 V N 1.159 120.966 119.914 -0.177 0.000 2.358 133 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 133 V C 2.511 178.390 176.094 -0.359 0.000 1.047 133 V CA 1.268 63.419 62.300 -0.248 0.000 1.035 133 V CB -0.365 31.319 31.823 -0.231 0.000 0.658 133 V HN 0.209 nan 8.190 nan 0.000 0.452 134 M N -0.519 118.873 119.600 -0.347 0.000 2.229 134 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 134 M C 2.313 178.450 176.300 -0.271 0.000 1.063 134 M CA 1.454 56.536 55.300 -0.364 0.000 1.114 134 M CB -0.499 31.952 32.600 -0.249 0.000 1.387 134 M HN 0.296 nan 8.290 nan 0.000 0.420 135 S N 0.197 115.761 115.700 -0.227 0.000 2.447 135 S HA -0.033 4.437 4.470 -0.001 0.000 0.233 135 S C 1.778 176.284 174.600 -0.156 0.000 1.006 135 S CA 0.904 58.998 58.200 -0.176 0.000 0.957 135 S CB -0.185 62.925 63.200 -0.150 0.000 0.773 135 S HN 0.464 nan 8.310 nan 0.000 0.507 136 R N 0.240 120.632 120.500 -0.180 0.000 2.210 136 R HA 0.214 4.553 4.340 -0.001 0.000 0.203 136 R C 0.047 176.264 176.300 -0.139 0.000 1.010 136 R CA 0.276 56.284 56.100 -0.153 0.000 1.008 136 R CB -0.088 30.111 30.300 -0.169 0.000 0.923 136 R HN 0.306 nan 8.270 nan 0.000 0.469 137 L N 1.600 122.703 121.223 -0.200 0.000 2.331 137 L HA 0.166 4.505 4.340 -0.001 0.000 0.278 137 L C -0.387 176.437 176.870 -0.077 0.000 1.106 137 L CA -0.131 54.618 54.840 -0.152 0.000 0.824 137 L CB 0.795 42.594 42.059 -0.432 0.000 1.142 137 L HN -0.067 nan 8.230 nan 0.000 0.443 138 D N 2.192 122.604 120.400 0.019 0.000 2.586 138 D HA 0.224 4.863 4.640 -0.001 0.000 0.254 138 D C -1.085 175.113 176.300 -0.171 0.000 1.248 138 D CA -0.163 53.802 54.000 -0.058 0.000 0.843 138 D CB 0.328 41.116 40.800 -0.021 0.000 1.332 138 D HN 0.416 nan 8.370 nan 0.000 0.523 139 H N 2.036 120.911 119.070 -0.326 0.000 3.085 139 H HA 0.276 4.832 4.556 -0.001 0.000 0.356 139 H C -2.234 172.919 175.328 -0.292 0.000 1.178 139 H CA -1.301 54.465 56.048 -0.469 0.000 1.214 139 H CB 2.513 31.741 29.762 -0.891 0.000 1.881 139 H HN 0.012 nan 8.280 nan 0.000 0.538 140 P HA -0.069 nan 4.420 nan 0.000 0.222 140 P C 0.777 177.994 177.300 -0.138 0.000 1.147 140 P CA 0.784 63.585 63.100 -0.499 0.000 0.790 140 P CB 0.045 31.068 31.700 -1.129 0.000 0.780 141 F N -1.091 118.941 119.950 0.136 0.000 2.664 141 F HA 0.294 4.820 4.527 -0.001 0.000 0.301 141 F C 0.594 176.145 175.800 -0.414 0.000 1.126 141 F CA -0.669 57.256 58.000 -0.125 0.000 1.373 141 F CB -0.904 37.955 39.000 -0.235 0.000 1.042 141 F HN -0.241 nan 8.300 nan 0.000 0.535 142 F N -1.465 118.624 119.950 0.231 0.000 2.540 142 F HA 0.470 4.997 4.527 -0.001 0.000 0.317 142 F C 0.108 176.010 175.800 0.170 0.000 1.104 142 F CA -1.610 56.520 58.000 0.216 0.000 0.913 142 F CB 1.181 40.268 39.000 0.145 0.000 1.170 142 F HN -0.497 nan 8.300 nan 0.000 0.450 143 V N 3.087 123.239 119.914 0.398 0.000 2.814 143 V HA -0.050 4.069 4.120 -0.001 0.000 0.307 143 V C 0.226 176.451 176.094 0.218 0.000 1.089 143 V CA 0.085 62.565 62.300 0.300 0.000 1.212 143 V CB 0.740 32.755 31.823 0.319 0.000 0.912 143 V HN 0.666 nan 8.190 nan 0.000 0.497 144 K N 3.924 124.406 120.400 0.137 0.000 2.156 144 K HA 0.589 4.909 4.320 -0.001 0.000 0.254 144 K C -1.046 175.507 176.600 -0.079 0.000 0.950 144 K CA -0.916 55.336 56.287 -0.058 0.000 0.849 144 K CB 1.485 33.826 32.500 -0.265 0.000 1.100 144 K HN 0.472 nan 8.250 nan 0.000 0.434 145 L N 4.924 126.042 121.223 -0.176 0.000 2.255 145 L HA 0.254 4.594 4.340 -0.001 0.000 0.289 145 L C -0.654 176.086 176.870 -0.217 0.000 1.046 145 L CA 0.201 54.947 54.840 -0.157 0.000 0.816 145 L CB 0.543 42.488 42.059 -0.190 0.000 1.197 145 L HN 0.784 nan 8.230 nan 0.000 0.427 146 Y N 5.321 125.517 120.300 -0.173 0.000 2.389 146 Y HA 0.283 4.832 4.550 -0.001 0.000 0.292 146 Y C 0.122 176.039 175.900 0.028 0.000 1.117 146 Y CA 0.600 58.663 58.100 -0.062 0.000 1.195 146 Y CB 0.188 38.643 38.460 -0.008 0.000 1.076 146 Y HN 0.587 nan 8.280 nan 0.000 0.548 147 F N -2.481 117.563 119.950 0.157 0.000 2.741 147 F HA 0.636 5.162 4.527 -0.001 0.000 0.311 147 F C -0.887 174.994 175.800 0.134 0.000 1.149 147 F CA -1.436 56.646 58.000 0.135 0.000 0.930 147 F CB 1.091 40.197 39.000 0.177 0.000 1.312 147 F HN -0.268 nan 8.300 nan 0.000 0.450 148 T N -0.191 114.607 114.554 0.407 0.000 2.903 148 T HA 0.883 5.232 4.350 -0.001 0.000 0.299 148 T C -1.202 173.795 174.700 0.495 0.000 1.093 148 T CA -0.686 61.630 62.100 0.360 0.000 1.002 148 T CB 2.252 71.248 68.868 0.213 0.000 1.127 148 T HN 1.364 nan 8.240 nan 0.000 0.488 149 F N -0.903 119.285 119.950 0.396 0.000 2.789 149 F HA 0.813 5.339 4.527 -0.001 0.000 0.319 149 F C -1.388 174.619 175.800 0.345 0.000 1.168 149 F CA -1.348 56.823 58.000 0.285 0.000 0.934 149 F CB 1.474 40.587 39.000 0.189 0.000 1.375 149 F HN 0.888 nan 8.300 nan 0.000 0.480 150 Q N 0.217 120.342 119.800 0.542 0.000 2.418 150 Q HA 0.602 4.941 4.340 -0.001 0.000 0.282 150 Q C -2.187 174.066 176.000 0.422 0.000 1.044 150 Q CA -0.948 55.132 55.803 0.462 0.000 0.813 150 Q CB 3.120 32.017 28.738 0.264 0.000 1.428 150 Q HN 0.745 nan 8.270 nan 0.000 0.402 151 D N 0.171 120.819 120.400 0.414 0.000 2.607 151 D HA 0.215 4.854 4.640 -0.001 0.000 0.253 151 D C 0.081 176.490 176.300 0.181 0.000 1.171 151 D CA -0.340 53.818 54.000 0.264 0.000 1.084 151 D CB 0.189 41.148 40.800 0.265 0.000 1.203 151 D HN 0.443 nan 8.370 nan 0.000 0.629 152 D N -0.925 119.554 120.400 0.132 0.000 2.178 152 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 152 D C 1.201 177.546 176.300 0.076 0.000 0.980 152 D CA 1.314 55.369 54.000 0.091 0.000 0.842 152 D CB 0.138 40.980 40.800 0.070 0.000 0.948 152 D HN 0.416 nan 8.370 nan 0.000 0.472 153 E N -0.536 119.711 120.200 0.078 0.000 2.372 153 E HA 0.185 4.534 4.350 -0.001 0.000 0.201 153 E C 0.121 176.725 176.600 0.006 0.000 0.938 153 E CA 0.370 56.794 56.400 0.039 0.000 0.944 153 E CB 0.729 30.445 29.700 0.026 0.000 0.937 153 E HN 0.047 nan 8.360 nan 0.000 0.495 154 K N 0.422 120.829 120.400 0.012 0.000 2.426 154 K HA 0.483 4.802 4.320 -0.001 0.000 0.251 154 K C -0.939 175.571 176.600 -0.149 0.000 0.941 154 K CA -0.525 55.669 56.287 -0.156 0.000 0.808 154 K CB 2.349 34.625 32.500 -0.373 0.000 1.265 154 K HN -0.121 nan 8.250 nan 0.000 0.432 155 L N 2.544 123.590 121.223 -0.294 0.000 2.357 155 L HA 0.460 4.799 4.340 -0.001 0.000 0.273 155 L C -0.910 175.586 176.870 -0.623 0.000 1.080 155 L CA -0.746 53.929 54.840 -0.275 0.000 0.803 155 L CB 0.393 42.281 42.059 -0.287 0.000 1.174 155 L HN 0.530 nan 8.230 nan 0.000 0.443 156 Y N 1.569 121.605 120.300 -0.439 0.000 2.346 156 Y HA 0.477 5.027 4.550 -0.001 0.000 0.332 156 Y C -0.643 175.094 175.900 -0.271 0.000 0.985 156 Y CA -0.714 57.049 58.100 -0.561 0.000 1.112 156 Y CB 1.650 39.465 38.460 -1.075 0.000 1.170 156 Y HN 0.227 nan 8.280 nan 0.000 0.447 157 F N 1.630 121.488 119.950 -0.154 0.000 2.426 157 F HA 0.540 5.066 4.527 -0.001 0.000 0.348 157 F C 0.699 176.336 175.800 -0.272 0.000 1.124 157 F CA -2.070 55.827 58.000 -0.172 0.000 1.008 157 F CB 1.608 40.550 39.000 -0.095 0.000 1.139 157 F HN 0.594 nan 8.300 nan 0.000 0.452 158 G N 5.063 113.579 108.800 -0.473 0.000 2.356 158 G HA2 0.550 4.509 3.960 -0.001 0.000 0.300 158 G HA3 0.550 4.509 3.960 -0.001 0.000 0.300 158 G C -0.623 174.034 174.900 -0.405 0.000 1.107 158 G CA -0.286 44.229 45.100 -0.974 0.000 0.960 158 G HN 0.530 nan 8.290 nan 0.000 0.418 159 L N 1.259 122.494 121.223 0.020 0.000 2.286 159 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 159 L C 0.615 177.743 176.870 0.430 0.000 1.012 159 L CA -1.103 53.886 54.840 0.248 0.000 0.818 159 L CB 1.822 44.008 42.059 0.211 0.000 1.337 159 L HN 0.337 nan 8.230 nan 0.000 0.438 160 S N 0.153 116.138 115.700 0.475 0.000 2.546 160 S HA -0.017 4.453 4.470 -0.001 0.000 0.290 160 S C -0.628 174.189 174.600 0.361 0.000 1.290 160 S CA 0.016 58.482 58.200 0.443 0.000 1.069 160 S CB -0.212 63.207 63.200 0.364 0.000 0.846 160 S HN 0.318 nan 8.310 nan 0.000 0.495 161 Y N 3.223 123.612 120.300 0.148 0.000 2.504 161 Y HA 0.432 4.982 4.550 -0.001 0.000 0.351 161 Y C 0.070 176.037 175.900 0.112 0.000 0.988 161 Y CA -1.956 56.210 58.100 0.109 0.000 1.239 161 Y CB -0.359 38.130 38.460 0.048 0.000 1.128 161 Y HN 0.671 nan 8.280 nan 0.000 0.525 162 A N 7.509 130.346 122.820 0.028 0.000 2.506 162 A HA 0.231 4.550 4.320 -0.001 0.000 0.320 162 A C 1.478 178.890 177.584 -0.287 0.000 1.424 162 A CA -0.540 51.446 52.037 -0.085 0.000 1.044 162 A CB -0.107 18.936 19.000 0.070 0.000 1.140 162 A HN 0.957 nan 8.150 nan 0.000 0.538 163 K N 2.037 122.106 120.400 -0.552 0.000 2.152 163 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 163 K C 0.623 177.130 176.600 -0.154 0.000 1.048 163 K CA 1.557 57.458 56.287 -0.642 0.000 0.933 163 K CB 0.045 32.264 32.500 -0.469 0.000 0.721 163 K HN 0.701 nan 8.250 nan 0.000 0.447 164 N N 0.229 118.910 118.700 -0.031 0.000 2.336 164 N HA 0.038 4.778 4.740 -0.001 0.000 0.189 164 N C 0.594 176.206 175.510 0.171 0.000 1.113 164 N CA 0.838 53.956 53.050 0.114 0.000 0.858 164 N CB 0.814 39.417 38.487 0.194 0.000 0.970 164 N HN 0.409 nan 8.380 nan 0.000 0.471 165 G N 1.310 110.180 108.800 0.116 0.000 2.598 165 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 165 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 165 G C -0.640 174.349 174.900 0.149 0.000 1.302 165 G CA -0.499 44.678 45.100 0.128 0.000 0.903 165 G HN 0.340 nan 8.290 nan 0.000 0.575 166 E N 0.120 120.394 120.200 0.123 0.000 2.338 166 E HA 0.316 4.666 4.350 -0.001 0.000 0.272 166 E C 1.462 178.160 176.600 0.163 0.000 1.029 166 E CA -0.282 56.184 56.400 0.110 0.000 0.872 166 E CB 1.390 31.135 29.700 0.074 0.000 1.015 166 E HN 0.568 nan 8.360 nan 0.000 0.417 167 L N 4.652 125.946 121.223 0.119 0.000 2.129 167 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 167 L C 1.806 178.759 176.870 0.140 0.000 1.087 167 L CA 1.487 56.401 54.840 0.123 0.000 0.757 167 L CB -0.450 41.602 42.059 -0.011 0.000 0.896 167 L HN 0.657 nan 8.230 nan 0.000 0.434 168 L N -0.315 120.954 121.223 0.077 0.000 2.079 168 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 168 L C 2.435 179.348 176.870 0.072 0.000 1.081 168 L CA 1.817 56.694 54.840 0.062 0.000 0.752 168 L CB -0.798 41.289 42.059 0.048 0.000 0.896 168 L HN 0.269 nan 8.230 nan 0.000 0.433 169 K N -1.383 119.048 120.400 0.052 0.000 2.097 169 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 169 K C 2.111 178.664 176.600 -0.077 0.000 1.049 169 K CA 1.869 58.130 56.287 -0.043 0.000 0.933 169 K CB -0.399 32.022 32.500 -0.132 0.000 0.717 169 K HN 0.389 nan 8.250 nan 0.000 0.442 170 Y N 0.986 121.325 120.300 0.066 0.000 2.314 170 Y HA -0.068 4.481 4.550 -0.001 0.000 0.293 170 Y C 2.145 178.170 175.900 0.207 0.000 1.129 170 Y CA 0.746 58.912 58.100 0.110 0.000 1.201 170 Y CB -0.223 38.306 38.460 0.116 0.000 0.999 170 Y HN -0.032 nan 8.280 nan 0.000 0.541 171 I N -0.306 120.457 120.570 0.322 0.000 2.179 171 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 171 I C 2.293 178.502 176.117 0.154 0.000 1.088 171 I CA 1.354 62.789 61.300 0.226 0.000 1.357 171 I CB -0.396 37.626 38.000 0.036 0.000 1.051 171 I HN 0.155 nan 8.210 nan 0.000 0.409 172 R N 0.883 121.441 120.500 0.096 0.000 2.092 172 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 172 R C 2.287 178.617 176.300 0.051 0.000 1.119 172 R CA 1.089 57.224 56.100 0.059 0.000 0.970 172 R CB -0.374 29.945 30.300 0.032 0.000 0.864 172 R HN 0.391 nan 8.270 nan 0.000 0.440 173 K N 1.642 122.067 120.400 0.043 0.000 2.025 173 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 173 K C 1.878 178.508 176.600 0.050 0.000 1.049 173 K CA 1.468 57.763 56.287 0.014 0.000 0.933 173 K CB 0.049 32.517 32.500 -0.053 0.000 0.714 173 K HN 0.299 nan 8.250 nan 0.000 0.438 174 I N -3.843 116.789 120.570 0.104 0.000 4.025 174 I HA 0.379 4.549 4.170 -0.001 0.000 0.336 174 I C 0.880 177.068 176.117 0.119 0.000 1.390 174 I CA 0.177 61.534 61.300 0.095 0.000 1.099 174 I CB 0.821 38.869 38.000 0.079 0.000 1.049 174 I HN 0.365 nan 8.210 nan 0.000 0.394 175 G N 1.892 110.767 108.800 0.126 0.000 5.356 175 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.309 175 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.309 175 G C 0.201 175.187 174.900 0.142 0.000 1.451 175 G CA 0.324 45.488 45.100 0.106 0.000 0.978 175 G HN 0.511 nan 8.290 nan 0.000 0.771 176 S N 0.426 116.225 115.700 0.165 0.000 2.607 176 S HA 0.790 5.259 4.470 -0.001 0.000 0.303 176 S C -0.945 173.904 174.600 0.414 0.000 1.086 176 S CA -0.546 57.774 58.200 0.201 0.000 0.995 176 S CB 1.514 64.758 63.200 0.074 0.000 1.084 176 S HN 0.447 nan 8.310 nan 0.000 0.507 177 F N 2.701 122.692 119.950 0.068 0.000 2.385 177 F HA 0.307 4.834 4.527 -0.001 0.000 0.336 177 F C 0.895 176.815 175.800 0.199 0.000 1.100 177 F CA -1.930 56.141 58.000 0.118 0.000 1.116 177 F CB 0.533 39.617 39.000 0.139 0.000 1.166 177 F HN 0.537 nan 8.300 nan 0.000 0.511 178 D N 0.483 121.049 120.400 0.276 0.000 2.384 178 D HA 0.001 4.640 4.640 -0.001 0.000 0.244 178 D C 0.920 177.294 176.300 0.123 0.000 1.251 178 D CA -0.284 53.866 54.000 0.250 0.000 0.961 178 D CB 0.293 41.135 40.800 0.070 0.000 1.116 178 D HN 0.710 nan 8.370 nan 0.000 0.484 179 E N -0.875 119.105 120.200 -0.367 0.000 2.106 179 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 179 E C 1.529 177.998 176.600 -0.219 0.000 0.984 179 E CA 1.346 57.328 56.400 -0.697 0.000 0.806 179 E CB -0.053 28.958 29.700 -1.148 0.000 0.750 179 E HN 0.553 nan 8.360 nan 0.000 0.458 180 T N -0.138 114.318 114.554 -0.164 0.000 2.708 180 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 180 T C 1.960 176.663 174.700 0.005 0.000 1.037 180 T CA 1.285 63.322 62.100 -0.104 0.000 1.146 180 T CB -0.407 68.391 68.868 -0.117 0.000 0.865 180 T HN 0.346 nan 8.240 nan 0.000 0.435 181 C N 1.461 120.796 119.300 0.058 0.000 2.440 181 C HA -0.041 4.419 4.460 -0.001 0.000 0.278 181 C C 3.073 178.357 174.990 0.489 0.000 1.295 181 C CA 0.837 59.978 59.018 0.204 0.000 1.738 181 C CB -1.389 26.366 27.740 0.024 0.000 1.987 181 C HN 0.589 nan 8.230 nan 0.000 0.492 182 T N 0.510 115.342 114.554 0.464 0.000 2.708 182 T HA -0.211 4.139 4.350 -0.001 0.000 0.266 182 T C 2.002 176.988 174.700 0.478 0.000 1.037 182 T CA 1.611 64.026 62.100 0.525 0.000 1.146 182 T CB -0.309 68.871 68.868 0.519 0.000 0.865 182 T HN 0.599 nan 8.240 nan 0.000 0.435 183 R N -0.148 120.533 120.500 0.301 0.000 2.081 183 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 183 R C 2.242 178.621 176.300 0.132 0.000 1.131 183 R CA 1.381 57.537 56.100 0.093 0.000 0.960 183 R CB -0.515 29.561 30.300 -0.373 0.000 0.856 183 R HN 0.396 nan 8.270 nan 0.000 0.436 184 F N 0.256 120.167 119.950 -0.065 0.000 2.075 184 F HA -0.206 4.320 4.527 -0.001 0.000 0.297 184 F C 1.516 177.174 175.800 -0.236 0.000 1.113 184 F CA 1.633 59.495 58.000 -0.229 0.000 1.218 184 F CB -0.391 38.385 39.000 -0.374 0.000 0.984 184 F HN 0.011 nan 8.300 nan 0.000 0.472 185 Y N 0.173 120.574 120.300 0.169 0.000 2.314 185 Y HA -0.122 4.428 4.550 -0.001 0.000 0.293 185 Y C 2.634 178.519 175.900 -0.025 0.000 1.129 185 Y CA 1.632 59.755 58.100 0.039 0.000 1.201 185 Y CB -1.205 37.387 38.460 0.220 0.000 0.999 185 Y HN 0.007 nan 8.280 nan 0.000 0.541 186 T N -0.246 114.457 114.554 0.248 0.000 2.746 186 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 186 T C 2.234 177.030 174.700 0.160 0.000 1.039 186 T CA 1.317 63.588 62.100 0.284 0.000 1.142 186 T CB -0.526 68.670 68.868 0.547 0.000 0.866 186 T HN 0.434 nan 8.240 nan 0.000 0.444 187 A N 1.566 124.360 122.820 -0.044 0.000 1.930 187 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 187 A C 2.236 179.643 177.584 -0.294 0.000 1.175 187 A CA 1.332 53.129 52.037 -0.400 0.000 0.627 187 A CB -0.428 18.038 19.000 -0.890 0.000 0.815 187 A HN 0.514 nan 8.150 nan 0.000 0.443 188 E N -0.298 119.611 120.200 -0.485 0.000 2.077 188 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 188 E C 1.907 178.212 176.600 -0.491 0.000 0.989 188 E CA 1.288 57.268 56.400 -0.699 0.000 0.800 188 E CB -0.295 28.802 29.700 -1.006 0.000 0.746 188 E HN 0.723 nan 8.360 nan 0.000 0.452 189 I N 0.722 121.142 120.570 -0.250 0.000 2.315 189 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 189 I C 2.409 178.510 176.117 -0.027 0.000 1.117 189 I CA 0.610 61.827 61.300 -0.137 0.000 1.404 189 I CB -0.188 37.789 38.000 -0.038 0.000 1.071 189 I HN -0.047 nan 8.210 nan 0.000 0.419 190 V N 0.344 120.302 119.914 0.074 0.000 2.343 190 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 190 V C 2.519 178.665 176.094 0.087 0.000 1.051 190 V CA 2.250 64.651 62.300 0.169 0.000 1.036 190 V CB -0.595 31.377 31.823 0.247 0.000 0.654 190 V HN 0.393 nan 8.190 nan 0.000 0.451 191 S N 0.213 115.999 115.700 0.144 0.000 2.399 191 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 191 S C 2.165 176.797 174.600 0.053 0.000 1.022 191 S CA 1.314 59.609 58.200 0.159 0.000 0.983 191 S CB -0.415 63.021 63.200 0.395 0.000 0.803 191 S HN 0.657 nan 8.310 nan 0.000 0.480 192 A N 1.440 124.267 122.820 0.012 0.000 1.897 192 A HA 0.106 4.425 4.320 -0.001 0.000 0.215 192 A C 2.084 179.730 177.584 0.103 0.000 1.181 192 A CA 0.881 52.888 52.037 -0.050 0.000 0.620 192 A CB -0.611 18.194 19.000 -0.325 0.000 0.821 192 A HN 0.437 nan 8.150 nan 0.000 0.443 193 L N -0.716 120.485 121.223 -0.037 0.000 2.093 193 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 193 L C 2.631 179.226 176.870 -0.458 0.000 1.085 193 L CA 1.707 56.422 54.840 -0.208 0.000 0.755 193 L CB -0.476 41.509 42.059 -0.124 0.000 0.904 193 L HN 0.614 nan 8.230 nan 0.000 0.435 194 E N -0.091 119.712 120.200 -0.662 0.000 2.077 194 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 194 E C 2.210 178.597 176.600 -0.355 0.000 0.989 194 E CA 1.535 57.302 56.400 -1.055 0.000 0.800 194 E CB -0.197 28.890 29.700 -1.020 0.000 0.746 194 E HN 0.479 nan 8.360 nan 0.000 0.452 195 Y N 0.544 120.692 120.300 -0.255 0.000 2.200 195 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 195 Y C 2.079 177.921 175.900 -0.097 0.000 1.137 195 Y CA 1.465 59.485 58.100 -0.133 0.000 1.163 195 Y CB -0.240 38.121 38.460 -0.165 0.000 0.988 195 Y HN 0.159 nan 8.280 nan 0.000 0.518 196 L N -0.006 121.245 121.223 0.047 0.000 2.017 196 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 196 L C 2.234 179.123 176.870 0.031 0.000 1.073 196 L CA 2.163 56.998 54.840 -0.009 0.000 0.745 196 L CB -0.943 41.242 42.059 0.210 0.000 0.894 196 L HN 0.359 nan 8.230 nan 0.000 0.432 197 H N -1.841 117.229 119.070 -0.000 0.000 2.495 197 H HA -0.001 4.554 4.556 -0.001 0.000 0.287 197 H C 1.992 177.294 175.328 -0.043 0.000 1.033 197 H CA 0.384 56.451 56.048 0.032 0.000 1.307 197 H CB -0.066 29.795 29.762 0.166 0.000 1.401 197 H HN 0.522 nan 8.280 nan 0.000 0.555 198 G N 0.875 109.665 108.800 -0.016 0.000 2.509 198 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 198 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 198 G C 1.479 176.280 174.900 -0.165 0.000 1.124 198 G CA 0.312 45.352 45.100 -0.101 0.000 0.776 198 G HN 0.161 nan 8.290 nan 0.000 0.547 199 K N 0.292 120.559 120.400 -0.222 0.000 2.417 199 K HA 0.176 4.496 4.320 -0.001 0.000 0.196 199 K C 1.530 178.060 176.600 -0.116 0.000 1.023 199 K CA 0.308 56.462 56.287 -0.222 0.000 1.122 199 K CB 0.106 32.411 32.500 -0.326 0.000 0.850 199 K HN 0.299 nan 8.250 nan 0.000 0.521 200 G N 1.920 110.687 108.800 -0.055 0.000 2.179 200 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 200 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 200 G C 0.053 174.946 174.900 -0.011 0.000 1.010 200 G CA 0.160 45.242 45.100 -0.029 0.000 0.736 200 G HN 0.317 nan 8.290 nan 0.000 0.513 201 I N 0.310 120.897 120.570 0.028 0.000 2.412 201 I HA 0.539 4.708 4.170 -0.001 0.000 0.296 201 I C 0.518 176.751 176.117 0.194 0.000 0.987 201 I CA -1.103 60.237 61.300 0.066 0.000 1.180 201 I CB 1.613 39.626 38.000 0.021 0.000 1.340 201 I HN -0.040 nan 8.210 nan 0.000 0.455 202 I N 4.873 125.538 120.570 0.157 0.000 2.377 202 I HA 0.198 4.367 4.170 -0.001 0.000 0.293 202 I C 1.090 177.359 176.117 0.253 0.000 0.987 202 I CA -0.541 60.892 61.300 0.221 0.000 1.185 202 I CB 1.637 39.706 38.000 0.115 0.000 1.341 202 I HN 0.683 nan 8.210 nan 0.000 0.455 203 H N 6.556 125.775 119.070 0.248 0.000 2.343 203 H HA 0.063 4.619 4.556 -0.001 0.000 0.303 203 H C 1.052 176.452 175.328 0.121 0.000 1.068 203 H CA 1.719 57.869 56.048 0.169 0.000 1.359 203 H CB 0.483 30.327 29.762 0.136 0.000 1.402 203 H HN 0.604 nan 8.280 nan 0.000 0.515 204 R N -0.766 119.964 120.500 0.383 0.000 3.785 204 R HA -0.184 4.156 4.340 -0.001 0.000 0.476 204 R C -0.417 176.171 176.300 0.481 0.000 0.905 204 R CA 1.325 57.642 56.100 0.361 0.000 1.412 204 R CB -1.500 28.987 30.300 0.313 0.000 2.077 204 R HN 0.355 nan 8.270 nan 0.000 0.504 205 D N 0.191 120.940 120.400 0.582 0.000 3.007 205 D HA 0.157 4.797 4.640 -0.001 0.000 0.363 205 D C -1.015 175.358 176.300 0.121 0.000 1.474 205 D CA -0.384 53.877 54.000 0.436 0.000 0.767 205 D CB 0.347 41.420 40.800 0.456 0.000 1.227 205 D HN 0.018 nan 8.370 nan 0.000 0.471 206 L N 2.216 123.371 121.223 -0.113 0.000 2.455 206 L HA 0.349 4.688 4.340 -0.001 0.000 0.272 206 L C -0.040 176.622 176.870 -0.346 0.000 1.174 206 L CA 0.817 55.400 54.840 -0.428 0.000 0.869 206 L CB -0.050 41.843 42.059 -0.277 0.000 1.130 206 L HN 0.249 nan 8.230 nan 0.000 0.474 207 K N 2.947 123.095 120.400 -0.421 0.000 2.685 207 K HA 0.395 4.714 4.320 -0.001 0.000 0.290 207 K C -2.844 173.536 176.600 -0.367 0.000 1.018 207 K CA -1.326 54.571 56.287 -0.649 0.000 0.860 207 K CB 0.698 32.749 32.500 -0.747 0.000 1.498 207 K HN 0.070 nan 8.250 nan 0.000 0.390 208 P HA -0.150 nan 4.420 nan 0.000 0.219 208 P C 0.236 177.494 177.300 -0.070 0.000 1.146 208 P CA 1.336 64.353 63.100 -0.138 0.000 0.808 208 P CB 0.157 31.814 31.700 -0.072 0.000 0.779 209 E N -1.196 118.967 120.200 -0.062 0.000 2.274 209 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 209 E C 1.328 177.927 176.600 -0.002 0.000 0.996 209 E CA 0.719 57.116 56.400 -0.004 0.000 0.840 209 E CB -0.632 29.081 29.700 0.022 0.000 0.772 209 E HN 0.202 nan 8.360 nan 0.000 0.491 210 N N -0.097 118.574 118.700 -0.048 0.000 2.280 210 N HA 0.131 4.870 4.740 -0.001 0.000 0.192 210 N C -0.576 174.909 175.510 -0.041 0.000 1.109 210 N CA 0.230 53.259 53.050 -0.035 0.000 0.855 210 N CB 0.573 39.013 38.487 -0.078 0.000 0.974 210 N HN 0.141 nan 8.380 nan 0.000 0.482 211 I N 1.834 122.376 120.570 -0.047 0.000 2.359 211 I HA 0.239 4.409 4.170 -0.001 0.000 0.284 211 I C -0.168 175.957 176.117 0.014 0.000 1.018 211 I CA -0.455 60.823 61.300 -0.037 0.000 1.173 211 I CB 1.085 39.038 38.000 -0.078 0.000 1.326 211 I HN -0.284 nan 8.210 nan 0.000 0.462 212 L N 5.708 126.962 121.223 0.051 0.000 2.416 212 L HA 0.495 4.834 4.340 -0.001 0.000 0.262 212 L C -0.504 176.413 176.870 0.077 0.000 1.093 212 L CA -1.000 53.889 54.840 0.081 0.000 0.801 212 L CB 0.902 43.027 42.059 0.110 0.000 1.191 212 L HN 0.326 nan 8.230 nan 0.000 0.459 213 L N 2.246 123.519 121.223 0.083 0.000 2.325 213 L HA 0.328 4.668 4.340 -0.001 0.000 0.281 213 L C -0.102 176.809 176.870 0.069 0.000 1.004 213 L CA -0.535 54.344 54.840 0.066 0.000 0.823 213 L CB 1.110 43.157 42.059 -0.020 0.000 1.236 213 L HN 0.691 nan 8.230 nan 0.000 0.415 214 N N 1.802 120.558 118.700 0.094 0.000 2.322 214 N HA -0.011 4.728 4.740 -0.001 0.000 0.270 214 N C 0.729 176.258 175.510 0.031 0.000 1.286 214 N CA -0.332 52.750 53.050 0.054 0.000 0.948 214 N CB 0.484 39.036 38.487 0.108 0.000 1.164 214 N HN 0.600 nan 8.380 nan 0.000 0.551 215 E N -1.320 118.878 120.200 -0.002 0.000 2.209 215 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 215 E C -0.113 176.505 176.600 0.030 0.000 0.993 215 E CA 1.163 57.562 56.400 -0.003 0.000 0.819 215 E CB -0.040 29.650 29.700 -0.016 0.000 0.745 215 E HN 0.497 nan 8.360 nan 0.000 0.477 216 D N -0.373 120.071 120.400 0.074 0.000 2.328 216 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 216 D C 0.312 176.623 176.300 0.018 0.000 1.072 216 D CA 0.121 54.171 54.000 0.084 0.000 0.850 216 D CB 0.570 41.488 40.800 0.197 0.000 0.922 216 D HN 0.145 nan 8.370 nan 0.000 0.516 217 M N 0.326 119.939 119.600 0.023 0.000 2.818 217 M HA -0.207 4.272 4.480 -0.001 0.000 0.204 217 M C -0.390 175.938 176.300 0.048 0.000 0.552 217 M CA 0.834 56.129 55.300 -0.008 0.000 0.687 217 M CB -2.535 30.019 32.600 -0.077 0.000 2.512 217 M HN 0.229 nan 8.290 nan 0.000 0.563 218 H N 0.504 119.723 119.070 0.249 0.000 2.488 218 H HA 0.645 5.200 4.556 -0.001 0.000 0.347 218 H C 0.789 176.277 175.328 0.266 0.000 1.174 218 H CA -0.399 55.852 56.048 0.337 0.000 1.307 218 H CB 1.184 31.185 29.762 0.400 0.000 1.517 218 H HN 0.552 nan 8.280 nan 0.000 0.554 219 I N -0.464 120.298 120.570 0.320 0.000 2.823 219 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 219 I C -0.520 175.711 176.117 0.191 0.000 1.091 219 I CA -0.444 60.947 61.300 0.151 0.000 1.365 219 I CB 0.684 38.664 38.000 -0.033 0.000 1.427 219 I HN 0.366 nan 8.210 nan 0.000 0.583 220 Q N 5.549 125.423 119.800 0.123 0.000 2.350 220 Q HA 0.516 4.855 4.340 -0.001 0.000 0.255 220 Q C -1.165 174.892 176.000 0.095 0.000 0.951 220 Q CA -0.503 55.379 55.803 0.132 0.000 0.751 220 Q CB 2.547 31.393 28.738 0.179 0.000 1.296 220 Q HN 0.648 nan 8.270 nan 0.000 0.453 221 I N 1.384 121.968 120.570 0.025 0.000 2.575 221 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 221 I C 0.614 176.931 176.117 0.333 0.000 1.085 221 I CA 0.397 61.747 61.300 0.084 0.000 1.403 221 I CB 1.284 39.269 38.000 -0.025 0.000 1.409 221 I HN 0.487 nan 8.210 nan 0.000 0.557 222 T N 2.647 117.320 114.554 0.197 0.000 2.716 222 T HA 0.340 4.689 4.350 -0.001 0.000 0.286 222 T C -1.269 173.391 174.700 -0.067 0.000 1.052 222 T CA -0.227 62.011 62.100 0.229 0.000 1.024 222 T CB 1.190 70.192 68.868 0.224 0.000 1.349 222 T HN 0.724 nan 8.240 nan 0.000 0.525 223 D N -0.153 120.252 120.400 0.009 0.000 3.335 223 D HA -0.119 4.521 4.640 -0.001 0.000 0.254 223 D C -0.439 175.653 176.300 -0.348 0.000 1.055 223 D CA 0.456 54.419 54.000 -0.062 0.000 0.971 223 D CB -1.515 39.288 40.800 0.005 0.000 0.990 223 D HN 0.409 nan 8.370 nan 0.000 0.423 224 F N -0.477 119.448 119.950 -0.043 0.000 2.678 224 F HA 0.360 4.886 4.527 -0.001 0.000 0.305 224 F C 2.373 178.096 175.800 -0.128 0.000 1.090 224 F CA 0.163 58.068 58.000 -0.159 0.000 1.272 224 F CB 0.561 39.503 39.000 -0.097 0.000 1.060 224 F HN 0.339 nan 8.300 nan 0.000 0.576 225 G N 0.180 109.020 108.800 0.067 0.000 2.469 225 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 225 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 225 G C 1.528 176.450 174.900 0.037 0.000 1.136 225 G CA 1.697 46.839 45.100 0.070 0.000 0.759 225 G HN 0.365 nan 8.290 nan 0.000 0.562 226 T N -1.558 112.912 114.554 -0.140 0.000 3.206 226 T HA 0.683 5.033 4.350 -0.001 0.000 0.253 226 T C 0.898 175.423 174.700 -0.291 0.000 1.042 226 T CA 0.254 62.162 62.100 -0.320 0.000 0.931 226 T CB 0.457 68.672 68.868 -1.088 0.000 1.029 226 T HN 0.391 nan 8.240 nan 0.000 0.564 227 A N 1.428 124.144 122.820 -0.172 0.000 2.327 227 A HA 0.626 4.945 4.320 -0.001 0.000 0.255 227 A C 0.245 177.800 177.584 -0.048 0.000 1.099 227 A CA -0.682 51.303 52.037 -0.087 0.000 0.801 227 A CB 0.400 19.419 19.000 0.031 0.000 1.062 227 A HN 0.529 nan 8.150 nan 0.000 0.496 228 K N 0.194 120.595 120.400 0.002 0.000 2.376 228 K HA 0.509 4.829 4.320 -0.001 0.000 0.257 228 K C -1.471 175.125 176.600 -0.008 0.000 0.939 228 K CA -0.472 55.808 56.287 -0.013 0.000 0.809 228 K CB 1.820 34.328 32.500 0.012 0.000 1.121 228 K HN 0.635 nan 8.250 nan 0.000 0.425 229 V N 7.106 126.998 119.914 -0.037 0.000 2.333 229 V HA 0.342 4.461 4.120 -0.001 0.000 0.274 229 V C -0.502 175.567 176.094 -0.041 0.000 1.028 229 V CA -0.784 61.492 62.300 -0.040 0.000 0.851 229 V CB 0.520 32.306 31.823 -0.062 0.000 1.000 229 V HN 0.770 nan 8.190 nan 0.000 0.456 243 V N 5.131 124.377 119.914 -1.113 0.000 2.577 243 V HA 0.826 4.946 4.120 -0.001 0.000 0.303 243 V C 0.167 175.506 176.094 -1.258 0.000 1.042 243 V CA 0.377 62.158 62.300 -0.865 0.000 0.872 243 V CB 1.300 32.873 31.823 -0.417 0.000 0.998 243 V HN 1.219 nan 8.190 nan 0.000 0.423 244 G N 4.102 112.566 108.800 -0.561 0.000 2.525 244 G HA2 0.265 4.224 3.960 -0.001 0.000 0.276 244 G HA3 0.265 4.224 3.960 -0.001 0.000 0.276 244 G C 0.155 175.088 174.900 0.054 0.000 1.388 244 G CA -0.130 44.949 45.100 -0.034 0.000 1.050 244 G HN 0.798 nan 8.290 nan 0.000 0.520 245 T N 0.581 115.268 114.554 0.223 0.000 2.908 245 T HA 0.305 4.655 4.350 -0.001 0.000 0.301 245 T C 1.737 176.585 174.700 0.247 0.000 1.019 245 T CA 0.345 62.591 62.100 0.243 0.000 1.152 245 T CB 1.200 70.270 68.868 0.337 0.000 0.966 245 T HN 0.734 nan 8.240 nan 0.000 0.540 246 A N 3.798 126.721 122.820 0.172 0.000 1.892 246 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 246 A C 2.335 179.997 177.584 0.131 0.000 1.188 246 A CA 1.374 53.533 52.037 0.202 0.000 0.631 246 A CB -0.436 18.537 19.000 -0.045 0.000 0.822 246 A HN 0.871 nan 8.150 nan 0.000 0.447 247 Q N -1.525 118.250 119.800 -0.042 0.000 2.437 247 Q HA -0.131 4.208 4.340 -0.001 0.000 0.210 247 Q C 0.619 176.409 176.000 -0.350 0.000 0.972 247 Q CA 1.293 56.949 55.803 -0.246 0.000 0.903 247 Q CB -0.506 27.953 28.738 -0.465 0.000 0.967 247 Q HN 0.888 nan 8.270 nan 0.000 0.486 248 Y N -0.180 120.235 120.300 0.193 0.000 2.481 248 Y HA 0.261 4.811 4.550 -0.001 0.000 0.247 248 Y C 0.743 176.785 175.900 0.238 0.000 1.151 248 Y CA -0.719 57.526 58.100 0.242 0.000 1.238 248 Y CB 0.880 39.445 38.460 0.175 0.000 1.179 248 Y HN -0.219 nan 8.280 nan 0.000 0.524 249 V N 2.400 122.431 119.914 0.196 0.000 2.673 249 V HA -0.008 4.111 4.120 -0.001 0.000 0.303 249 V C 0.677 176.572 176.094 -0.332 0.000 1.046 249 V CA -0.237 62.044 62.300 -0.031 0.000 1.126 249 V CB 0.580 32.331 31.823 -0.120 0.000 0.934 249 V HN 0.427 nan 8.190 nan 0.000 0.487 250 S N 5.488 120.877 115.700 -0.517 0.000 2.632 250 S HA 0.405 4.875 4.470 -0.001 0.000 0.271 250 S C -1.822 172.238 174.600 -0.900 0.000 1.260 250 S CA -1.311 56.218 58.200 -1.117 0.000 1.010 250 S CB 1.405 64.220 63.200 -0.642 0.000 0.965 250 S HN 0.507 nan 8.310 nan 0.000 0.534 251 P HA -0.183 nan 4.420 nan 0.000 0.215 251 P C 1.685 178.723 177.300 -0.437 0.000 1.157 251 P CA 1.415 64.111 63.100 -0.673 0.000 0.868 251 P CB -0.096 31.241 31.700 -0.605 0.000 0.788 252 E N 0.042 120.024 120.200 -0.364 0.000 2.160 252 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 252 E C 1.934 178.396 176.600 -0.230 0.000 0.991 252 E CA 1.130 57.386 56.400 -0.239 0.000 0.810 252 E CB -1.389 28.207 29.700 -0.173 0.000 0.742 252 E HN 0.191 nan 8.360 nan 0.000 0.466 253 L N 0.442 121.500 121.223 -0.275 0.000 2.127 253 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 253 L C 2.551 179.237 176.870 -0.306 0.000 1.089 253 L CA 1.223 55.907 54.840 -0.260 0.000 0.757 253 L CB -0.559 41.329 42.059 -0.285 0.000 0.899 253 L HN 0.219 nan 8.230 nan 0.000 0.434 254 L N -1.575 119.424 121.223 -0.374 0.000 2.477 254 L HA -0.048 4.291 4.340 -0.001 0.000 0.220 254 L C 2.319 179.033 176.870 -0.259 0.000 1.106 254 L CA 0.830 55.436 54.840 -0.390 0.000 0.851 254 L CB -0.265 41.492 42.059 -0.503 0.000 0.994 254 L HN 0.341 nan 8.230 nan 0.000 0.462 255 T N -2.996 111.425 114.554 -0.221 0.000 3.082 255 T HA -0.040 4.310 4.350 -0.001 0.000 0.235 255 T C 1.451 176.078 174.700 -0.122 0.000 0.991 255 T CA 0.470 62.475 62.100 -0.158 0.000 1.220 255 T CB -0.124 68.654 68.868 -0.149 0.000 0.909 255 T HN 0.391 nan 8.240 nan 0.000 0.424 256 E N 1.235 121.364 120.200 -0.119 0.000 2.476 256 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 256 E C 0.956 177.505 176.600 -0.084 0.000 1.021 256 E CA -0.068 56.279 56.400 -0.089 0.000 0.907 256 E CB 0.058 29.711 29.700 -0.078 0.000 0.974 256 E HN 0.519 nan 8.360 nan 0.000 0.489 257 K N 0.375 120.711 120.400 -0.107 0.000 3.391 257 K HA -0.120 4.200 4.320 -0.001 0.000 0.307 257 K C -1.022 175.535 176.600 -0.072 0.000 1.304 257 K CA 0.645 56.876 56.287 -0.094 0.000 0.904 257 K CB -1.318 31.140 32.500 -0.070 0.000 1.293 257 K HN 0.216 nan 8.250 nan 0.000 0.470 258 S N -0.264 115.390 115.700 -0.077 0.000 2.593 258 S HA 0.791 5.260 4.470 -0.001 0.000 0.297 258 S C -0.478 174.089 174.600 -0.055 0.000 1.112 258 S CA -0.327 57.840 58.200 -0.055 0.000 1.043 258 S CB 1.911 65.079 63.200 -0.053 0.000 1.054 258 S HN 0.417 nan 8.310 nan 0.000 0.516 259 A N 0.879 123.683 122.820 -0.026 0.000 2.386 259 A HA 0.830 5.149 4.320 -0.001 0.000 0.311 259 A C -0.227 177.352 177.584 -0.009 0.000 1.068 259 A CA -0.769 51.262 52.037 -0.010 0.000 0.743 259 A CB 0.373 19.394 19.000 0.035 0.000 1.258 259 A HN 1.179 nan 8.150 nan 0.000 0.429 260 C N 0.124 119.419 119.300 -0.009 0.000 3.285 260 C HA 0.642 5.101 4.460 -0.001 0.000 0.320 260 C C 1.260 176.224 174.990 -0.044 0.000 1.411 260 C CA -0.812 58.189 59.018 -0.029 0.000 1.429 260 C CB 0.867 28.586 27.740 -0.035 0.000 1.812 260 C HN 0.986 nan 8.230 nan 0.000 0.454 261 K N 0.715 121.032 120.400 -0.138 0.000 2.113 261 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 261 K C 2.222 178.749 176.600 -0.122 0.000 1.047 261 K CA 2.028 58.097 56.287 -0.362 0.000 0.928 261 K CB -0.324 31.826 32.500 -0.582 0.000 0.716 261 K HN 0.675 nan 8.250 nan 0.000 0.446 262 S N 0.404 116.086 115.700 -0.029 0.000 2.419 262 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 262 S C 1.791 176.475 174.600 0.139 0.000 1.016 262 S CA 1.336 59.575 58.200 0.065 0.000 0.974 262 S CB -0.161 63.064 63.200 0.042 0.000 0.786 262 S HN 0.236 nan 8.310 nan 0.000 0.492 263 S N 1.446 117.209 115.700 0.106 0.000 2.383 263 S HA -0.117 4.353 4.470 -0.001 0.000 0.229 263 S C 1.459 176.205 174.600 0.244 0.000 1.030 263 S CA 1.365 59.647 58.200 0.135 0.000 1.002 263 S CB -0.461 62.786 63.200 0.077 0.000 0.829 263 S HN 0.591 nan 8.310 nan 0.000 0.467 264 D N 1.333 121.894 120.400 0.270 0.000 2.178 264 D HA 0.016 4.655 4.640 -0.001 0.000 0.202 264 D C 1.786 178.265 176.300 0.298 0.000 0.974 264 D CA 0.629 54.821 54.000 0.320 0.000 0.841 264 D CB -0.251 40.827 40.800 0.463 0.000 0.953 264 D HN 0.337 nan 8.370 nan 0.000 0.478 265 L N -0.135 121.268 121.223 0.300 0.000 2.156 265 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 265 L C 2.462 179.466 176.870 0.223 0.000 1.095 265 L CA 0.489 55.470 54.840 0.234 0.000 0.770 265 L CB -0.221 41.946 42.059 0.181 0.000 0.914 265 L HN 0.219 nan 8.230 nan 0.000 0.439 266 W N 1.528 122.884 121.300 0.093 0.000 2.355 266 W HA -0.234 4.426 4.660 -0.001 0.000 0.309 266 W C 2.401 178.985 176.519 0.109 0.000 1.206 266 W CA 1.893 59.284 57.345 0.077 0.000 1.284 266 W CB -0.134 29.351 29.460 0.041 0.000 1.145 266 W HN 0.167 nan 8.180 nan 0.000 0.502 267 A N 1.083 124.138 122.820 0.392 0.000 1.902 267 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 267 A C 2.004 179.685 177.584 0.161 0.000 1.181 267 A CA 1.896 54.120 52.037 0.312 0.000 0.623 267 A CB -1.266 17.890 19.000 0.260 0.000 0.818 267 A HN 0.362 nan 8.150 nan 0.000 0.443 268 L N 0.291 121.593 121.223 0.132 0.000 2.013 268 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 268 L C 2.394 179.304 176.870 0.065 0.000 1.073 268 L CA 2.581 57.482 54.840 0.101 0.000 0.753 268 L CB -1.180 40.960 42.059 0.135 0.000 0.890 268 L HN 0.303 nan 8.230 nan 0.000 0.432 269 G N -1.237 107.559 108.800 -0.006 0.000 2.469 269 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 269 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 269 G C 1.583 176.423 174.900 -0.100 0.000 1.150 269 G CA 1.130 46.175 45.100 -0.092 0.000 0.763 269 G HN 0.572 nan 8.290 nan 0.000 0.561 270 C N 0.205 119.431 119.300 -0.123 0.000 2.429 270 C HA 0.069 4.528 4.460 -0.001 0.000 0.277 270 C C 2.849 177.929 174.990 0.150 0.000 1.262 270 C CA 0.478 59.472 59.018 -0.039 0.000 1.733 270 C CB -0.974 26.841 27.740 0.124 0.000 2.010 270 C HN 0.479 nan 8.230 nan 0.000 0.483 271 I N 0.717 121.389 120.570 0.169 0.000 2.202 271 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 271 I C 2.324 178.498 176.117 0.096 0.000 1.091 271 I CA 1.645 63.023 61.300 0.129 0.000 1.368 271 I CB -0.410 37.616 38.000 0.043 0.000 1.058 271 I HN 0.282 nan 8.210 nan 0.000 0.410 272 I N -0.116 120.518 120.570 0.107 0.000 2.151 272 I HA -0.381 3.789 4.170 -0.001 0.000 0.243 272 I C 2.664 178.879 176.117 0.163 0.000 1.080 272 I CA 1.833 63.199 61.300 0.110 0.000 1.339 272 I CB -0.591 37.468 38.000 0.099 0.000 1.039 272 I HN 0.219 nan 8.210 nan 0.000 0.409 273 Y N 1.438 121.810 120.300 0.121 0.000 2.114 273 Y HA -0.370 4.179 4.550 -0.001 0.000 0.282 273 Y C 2.773 178.750 175.900 0.128 0.000 1.165 273 Y CA 2.291 60.533 58.100 0.237 0.000 1.148 273 Y CB -0.439 38.002 38.460 -0.032 0.000 0.972 273 Y HN 0.192 nan 8.280 nan 0.000 0.504 274 Q N -0.755 119.218 119.800 0.288 0.000 2.119 274 Q HA -0.179 4.160 4.340 -0.001 0.000 0.201 274 Q C 2.021 178.003 176.000 -0.030 0.000 0.972 274 Q CA 1.476 57.375 55.803 0.160 0.000 0.847 274 Q CB -0.209 28.623 28.738 0.158 0.000 0.903 274 Q HN 0.481 nan 8.270 nan 0.000 0.433 275 L N -0.342 120.814 121.223 -0.113 0.000 2.083 275 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 275 L C 2.169 178.931 176.870 -0.181 0.000 1.083 275 L CA 1.217 55.867 54.840 -0.316 0.000 0.752 275 L CB -0.560 41.315 42.059 -0.306 0.000 0.899 275 L HN 0.129 nan 8.230 nan 0.000 0.433 276 V N -1.260 118.529 119.914 -0.207 0.000 2.446 276 V HA -0.046 4.074 4.120 -0.001 0.000 0.244 276 V C 2.419 178.272 176.094 -0.401 0.000 1.039 276 V CA 1.280 63.325 62.300 -0.426 0.000 1.045 276 V CB -0.744 30.416 31.823 -1.105 0.000 0.681 276 V HN 0.434 nan 8.190 nan 0.000 0.459 277 A N -0.910 121.734 122.820 -0.293 0.000 2.081 277 A HA 0.396 4.715 4.320 -0.001 0.000 0.214 277 A C 2.099 179.643 177.584 -0.068 0.000 1.158 277 A CA 1.350 53.271 52.037 -0.194 0.000 0.724 277 A CB -0.170 18.642 19.000 -0.312 0.000 0.826 277 A HN 1.095 nan 8.150 nan 0.000 0.463 278 G N -1.885 106.892 108.800 -0.037 0.000 2.217 278 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.246 278 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.246 278 G C 0.065 174.992 174.900 0.045 0.000 0.990 278 G CA 0.384 45.491 45.100 0.012 0.000 0.627 278 G HN 0.532 nan 8.290 nan 0.000 0.522 279 L N 1.423 122.695 121.223 0.083 0.000 2.393 279 L HA 0.546 4.886 4.340 -0.001 0.000 0.260 279 L C -2.206 174.778 176.870 0.190 0.000 1.002 279 L CA -2.540 52.366 54.840 0.110 0.000 0.818 279 L CB 2.804 44.917 42.059 0.091 0.000 1.369 279 L HN -0.109 nan 8.230 nan 0.000 0.412 280 P HA 0.137 nan 4.420 nan 0.000 0.272 280 P C -2.375 174.751 177.300 -0.290 0.000 1.230 280 P CA -1.247 61.828 63.100 -0.042 0.000 0.788 280 P CB 0.397 31.996 31.700 -0.168 0.000 0.949 281 P HA -0.020 nan 4.420 nan 0.000 0.218 281 P C -0.044 176.617 177.300 -1.065 0.000 1.152 281 P CA 1.262 63.462 63.100 -1.501 0.000 0.826 281 P CB 0.083 30.378 31.700 -2.342 0.000 0.790 282 F N 2.119 121.834 119.950 -0.393 0.000 2.332 282 F HA 0.410 4.936 4.527 -0.001 0.000 0.368 282 F C 1.120 176.813 175.800 -0.179 0.000 1.110 282 F CA -0.837 57.030 58.000 -0.222 0.000 1.087 282 F CB 1.008 39.915 39.000 -0.155 0.000 1.235 282 F HN -0.152 nan 8.300 nan 0.000 0.470 283 R N 1.932 122.425 120.500 -0.011 0.000 2.651 283 R HA 1.006 5.345 4.340 -0.001 0.000 0.278 283 R C -1.598 174.691 176.300 -0.019 0.000 1.010 283 R CA -1.217 54.864 56.100 -0.031 0.000 0.896 283 R CB 2.213 32.484 30.300 -0.049 0.000 1.211 283 R HN 0.642 nan 8.270 nan 0.000 0.456 284 A N 0.613 123.415 122.820 -0.031 0.000 2.540 284 A HA 0.583 4.903 4.320 -0.001 0.000 0.291 284 A C 0.384 177.948 177.584 -0.035 0.000 1.083 284 A CA -0.399 51.622 52.037 -0.027 0.000 0.650 284 A CB 0.820 19.804 19.000 -0.027 0.000 1.292 284 A HN 0.790 nan 8.150 nan 0.000 0.435 285 G N -0.397 108.389 108.800 -0.023 0.000 2.509 285 G HA2 0.253 4.213 3.960 -0.001 0.000 0.218 285 G HA3 0.253 4.213 3.960 -0.001 0.000 0.218 285 G C 0.328 175.208 174.900 -0.034 0.000 1.124 285 G CA 1.380 46.467 45.100 -0.022 0.000 0.776 285 G HN 1.451 nan 8.290 nan 0.000 0.547 286 N N -2.753 115.918 118.700 -0.049 0.000 2.825 286 N HA 0.214 4.953 4.740 -0.001 0.000 0.253 286 N C 0.263 175.678 175.510 -0.158 0.000 1.426 286 N CA -0.716 52.289 53.050 -0.074 0.000 0.851 286 N CB 0.710 39.176 38.487 -0.034 0.000 1.470 286 N HN -0.100 nan 8.380 nan 0.000 0.517 287 E N -0.983 119.074 120.200 -0.237 0.000 2.110 287 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 287 E C 0.695 176.862 176.600 -0.722 0.000 0.988 287 E CA 1.093 57.160 56.400 -0.555 0.000 0.804 287 E CB -0.249 29.116 29.700 -0.558 0.000 0.745 287 E HN 0.585 nan 8.360 nan 0.000 0.458 288 Y N 1.243 121.312 120.300 -0.385 0.000 2.224 288 Y HA -0.193 4.357 4.550 -0.001 0.000 0.289 288 Y C 1.916 177.739 175.900 -0.128 0.000 1.146 288 Y CA 1.311 59.294 58.100 -0.195 0.000 1.182 288 Y CB -0.036 38.380 38.460 -0.074 0.000 0.983 288 Y HN -0.054 nan 8.280 nan 0.000 0.524 289 L N -0.496 120.660 121.223 -0.113 0.000 2.156 289 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 289 L C 2.302 179.083 176.870 -0.149 0.000 1.095 289 L CA 0.884 55.659 54.840 -0.109 0.000 0.770 289 L CB -0.396 41.665 42.059 0.003 0.000 0.914 289 L HN 0.282 nan 8.230 nan 0.000 0.439 290 I N -0.887 119.564 120.570 -0.197 0.000 2.179 290 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 290 I C 2.387 178.475 176.117 -0.049 0.000 1.088 290 I CA 1.287 62.512 61.300 -0.126 0.000 1.357 290 I CB -0.348 37.537 38.000 -0.193 0.000 1.051 290 I HN 0.107 nan 8.210 nan 0.000 0.409 291 F N 1.189 121.003 119.950 -0.225 0.000 2.161 291 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 291 F C 2.708 178.317 175.800 -0.319 0.000 1.089 291 F CA 1.170 58.997 58.000 -0.288 0.000 1.282 291 F CB -1.281 37.541 39.000 -0.295 0.000 1.010 291 F HN 0.183 nan 8.300 nan 0.000 0.485 292 Q N 0.233 119.922 119.800 -0.185 0.000 2.061 292 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 292 Q C 2.220 178.168 176.000 -0.087 0.000 0.984 292 Q CA 1.672 57.356 55.803 -0.199 0.000 0.846 292 Q CB -0.162 28.434 28.738 -0.237 0.000 0.902 292 Q HN 0.408 nan 8.270 nan 0.000 0.421 293 K N 0.187 120.567 120.400 -0.034 0.000 2.097 293 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 293 K C 2.073 178.688 176.600 0.026 0.000 1.049 293 K CA 1.001 57.332 56.287 0.073 0.000 0.933 293 K CB -0.114 32.501 32.500 0.192 0.000 0.717 293 K HN 0.198 nan 8.250 nan 0.000 0.442 294 I N 1.674 122.112 120.570 -0.220 0.000 2.099 294 I HA -0.300 3.870 4.170 -0.001 0.000 0.239 294 I C 2.410 178.358 176.117 -0.281 0.000 1.066 294 I CA 1.424 62.396 61.300 -0.547 0.000 1.324 294 I CB -0.474 37.188 38.000 -0.562 0.000 1.037 294 I HN 0.195 nan 8.210 nan 0.000 0.401 295 I N -1.255 119.182 120.570 -0.221 0.000 2.567 295 I HA -0.209 3.960 4.170 -0.001 0.000 0.257 295 I C 1.907 177.985 176.117 -0.066 0.000 1.184 295 I CA 1.563 62.760 61.300 -0.171 0.000 1.451 295 I CB -0.461 37.442 38.000 -0.162 0.000 1.089 295 I HN 0.134 nan 8.210 nan 0.000 0.441 296 K N 0.853 121.243 120.400 -0.017 0.000 2.393 296 K HA 0.214 4.533 4.320 -0.001 0.000 0.193 296 K C 0.525 177.198 176.600 0.122 0.000 1.026 296 K CA -0.142 56.170 56.287 0.041 0.000 1.064 296 K CB 0.371 32.893 32.500 0.037 0.000 0.833 296 K HN 0.185 nan 8.250 nan 0.000 0.521 297 L N 2.091 123.435 121.223 0.203 0.000 3.597 297 L HA -0.203 4.136 4.340 -0.001 0.000 0.440 297 L C -0.430 176.696 176.870 0.428 0.000 1.277 297 L CA 0.814 55.905 54.840 0.418 0.000 0.852 297 L CB -1.328 40.929 42.059 0.330 0.000 1.708 297 L HN 0.234 nan 8.230 nan 0.000 0.885 298 E N 1.301 121.751 120.200 0.416 0.000 1.936 298 E HA 0.479 4.829 4.350 -0.001 0.000 0.267 298 E C -0.502 176.237 176.600 0.232 0.000 1.076 298 E CA -0.377 56.165 56.400 0.236 0.000 0.870 298 E CB 0.314 30.105 29.700 0.151 0.000 1.093 298 E HN 0.445 nan 8.360 nan 0.000 0.411 299 Y N 0.802 121.008 120.300 -0.156 0.000 2.689 299 Y HA 0.546 5.095 4.550 -0.001 0.000 0.333 299 Y C -1.535 174.151 175.900 -0.356 0.000 1.208 299 Y CA -1.422 56.437 58.100 -0.402 0.000 1.055 299 Y CB 1.229 39.137 38.460 -0.921 0.000 1.304 299 Y HN 0.080 nan 8.280 nan 0.000 0.455 300 D N 0.827 120.945 120.400 -0.469 0.000 2.581 300 D HA 0.371 5.010 4.640 -0.001 0.000 0.232 300 D C -1.554 174.548 176.300 -0.331 0.000 1.143 300 D CA -0.319 53.408 54.000 -0.455 0.000 0.881 300 D CB 2.633 43.316 40.800 -0.195 0.000 1.500 300 D HN 0.374 nan 8.370 nan 0.000 0.458 301 F N 0.951 120.792 119.950 -0.180 0.000 2.385 301 F HA 0.316 4.842 4.527 -0.001 0.000 0.336 301 F C -1.591 174.144 175.800 -0.109 0.000 1.100 301 F CA -1.465 56.415 58.000 -0.199 0.000 1.116 301 F CB 0.432 39.192 39.000 -0.401 0.000 1.166 301 F HN -0.069 nan 8.300 nan 0.000 0.511 302 P HA 0.117 nan 4.420 nan 0.000 0.272 302 P C 0.096 177.456 177.300 0.100 0.000 1.223 302 P CA -0.144 63.013 63.100 0.095 0.000 0.784 302 P CB 0.726 32.475 31.700 0.082 0.000 0.923 303 E N 0.549 120.780 120.200 0.052 0.000 2.204 303 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 303 E C 1.660 178.279 176.600 0.032 0.000 0.990 303 E CA 1.167 57.589 56.400 0.037 0.000 0.821 303 E CB -0.138 29.575 29.700 0.020 0.000 0.750 303 E HN 0.376 nan 8.360 nan 0.000 0.477 304 K N -0.209 120.198 120.400 0.012 0.000 2.155 304 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 304 K C -0.044 176.493 176.600 -0.105 0.000 1.052 304 K CA -0.054 56.207 56.287 -0.044 0.000 0.948 304 K CB -0.121 32.323 32.500 -0.093 0.000 0.728 304 K HN 0.000 nan 8.250 nan 0.000 0.448 305 F N 2.045 121.841 119.950 -0.256 0.000 2.439 305 F HA -0.136 4.391 4.527 -0.001 0.000 0.417 305 F C -0.430 175.205 175.800 -0.276 0.000 0.957 305 F CA 0.361 58.140 58.000 -0.367 0.000 1.146 305 F CB -0.048 38.828 39.000 -0.207 0.000 0.911 305 F HN -0.065 nan 8.300 nan 0.000 0.531 306 F N 7.579 127.433 119.950 -0.159 0.000 2.580 306 F HA -0.042 4.485 4.527 -0.001 0.000 0.398 306 F C -0.996 174.835 175.800 0.053 0.000 1.023 306 F CA -1.284 56.693 58.000 -0.038 0.000 1.188 306 F CB -0.206 38.770 39.000 -0.039 0.000 1.005 306 F HN 0.430 nan 8.300 nan 0.000 0.546 307 P HA -0.190 nan 4.420 nan 0.000 0.215 307 P C 0.991 178.351 177.300 0.100 0.000 1.153 307 P CA 1.647 64.811 63.100 0.106 0.000 0.853 307 P CB 0.144 31.891 31.700 0.077 0.000 0.788 308 K N -0.225 120.281 120.400 0.177 0.000 2.103 308 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 308 K C 2.337 179.010 176.600 0.122 0.000 1.052 308 K CA 1.208 57.629 56.287 0.224 0.000 0.945 308 K CB -0.508 32.188 32.500 0.326 0.000 0.722 308 K HN 0.018 nan 8.250 nan 0.000 0.443 309 A N 1.779 124.550 122.820 -0.081 0.000 1.933 309 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 309 A C 2.115 179.679 177.584 -0.033 0.000 1.175 309 A CA 1.385 53.110 52.037 -0.521 0.000 0.628 309 A CB -0.442 18.266 19.000 -0.486 0.000 0.814 309 A HN 0.220 nan 8.150 nan 0.000 0.444 310 R N -0.278 120.274 120.500 0.088 0.000 2.081 310 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 310 R C 1.901 178.023 176.300 -0.296 0.000 1.131 310 R CA 1.996 57.888 56.100 -0.346 0.000 0.960 310 R CB -0.446 29.453 30.300 -0.668 0.000 0.856 310 R HN 0.575 nan 8.270 nan 0.000 0.436 311 D N -0.039 120.296 120.400 -0.109 0.000 2.123 311 D HA -0.201 4.439 4.640 -0.001 0.000 0.196 311 D C 1.913 178.219 176.300 0.009 0.000 0.992 311 D CA 1.060 55.063 54.000 0.006 0.000 0.833 311 D CB -0.005 40.887 40.800 0.152 0.000 0.954 311 D HN 0.206 nan 8.370 nan 0.000 0.455 312 L N -0.022 121.111 121.223 -0.149 0.000 2.017 312 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 312 L C 2.222 179.003 176.870 -0.149 0.000 1.073 312 L CA 1.391 55.975 54.840 -0.426 0.000 0.745 312 L CB -0.672 40.982 42.059 -0.675 0.000 0.894 312 L HN 0.043 nan 8.230 nan 0.000 0.432 313 V N -0.079 119.812 119.914 -0.038 0.000 2.392 313 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 313 V C 2.454 178.626 176.094 0.130 0.000 1.059 313 V CA 2.040 64.395 62.300 0.092 0.000 1.051 313 V CB -0.741 31.275 31.823 0.322 0.000 0.658 313 V HN 0.527 nan 8.190 nan 0.000 0.455 314 E N -0.350 119.946 120.200 0.161 0.000 2.338 314 E HA -0.164 4.185 4.350 -0.001 0.000 0.197 314 E C 1.977 178.635 176.600 0.096 0.000 1.007 314 E CA 0.686 57.190 56.400 0.173 0.000 0.849 314 E CB -0.046 29.728 29.700 0.123 0.000 0.774 314 E HN 0.574 nan 8.360 nan 0.000 0.506 315 K N -0.136 120.295 120.400 0.050 0.000 2.393 315 K HA 0.118 4.437 4.320 -0.001 0.000 0.193 315 K C 1.573 178.196 176.600 0.038 0.000 1.026 315 K CA 0.156 56.472 56.287 0.048 0.000 1.064 315 K CB 0.512 33.038 32.500 0.042 0.000 0.833 315 K HN 0.074 nan 8.250 nan 0.000 0.521 316 L N 0.061 121.291 121.223 0.012 0.000 2.362 316 L HA 0.139 4.478 4.340 -0.001 0.000 0.204 316 L C 0.725 177.566 176.870 -0.049 0.000 1.060 316 L CA 0.109 54.949 54.840 0.000 0.000 0.827 316 L CB 0.197 42.241 42.059 -0.026 0.000 1.027 316 L HN 0.036 nan 8.230 nan 0.000 0.474 317 L N 2.317 123.436 121.223 -0.173 0.000 2.391 317 L HA 0.183 4.522 4.340 -0.001 0.000 0.249 317 L C -0.897 175.990 176.870 0.027 0.000 1.308 317 L CA -0.217 54.369 54.840 -0.424 0.000 1.209 317 L CB -0.160 41.553 42.059 -0.576 0.000 1.401 317 L HN -0.043 nan 8.230 nan 0.000 0.416 318 V N 1.876 121.935 119.914 0.242 0.000 2.487 318 V HA 0.154 4.273 4.120 -0.001 0.000 0.298 318 V C 0.920 177.241 176.094 0.378 0.000 1.028 318 V CA -0.612 61.852 62.300 0.273 0.000 0.860 318 V CB 2.439 34.364 31.823 0.170 0.000 0.991 318 V HN 0.388 nan 8.190 nan 0.000 0.427 319 L N 2.052 123.443 121.223 0.280 0.000 2.017 319 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 319 L C 1.334 178.239 176.870 0.058 0.000 1.073 319 L CA 1.611 56.539 54.840 0.146 0.000 0.745 319 L CB -0.568 41.538 42.059 0.079 0.000 0.894 319 L HN 0.773 nan 8.230 nan 0.000 0.432 320 D N -0.472 119.970 120.400 0.070 0.000 2.346 320 D HA 0.126 4.766 4.640 -0.001 0.000 0.260 320 D C 1.082 177.414 176.300 0.054 0.000 1.252 320 D CA 0.574 54.597 54.000 0.038 0.000 0.895 320 D CB 1.364 42.186 40.800 0.037 0.000 1.097 320 D HN 0.180 nan 8.370 nan 0.000 0.489 321 A N 3.078 125.914 122.820 0.026 0.000 2.121 321 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 321 A C 1.868 179.473 177.584 0.035 0.000 1.154 321 A CA 1.661 53.721 52.037 0.038 0.000 0.679 321 A CB -0.501 18.499 19.000 0.001 0.000 0.795 321 A HN 0.654 nan 8.150 nan 0.000 0.458 322 T N -3.518 111.051 114.554 0.024 0.000 3.129 322 T HA 0.177 4.526 4.350 -0.001 0.000 0.251 322 T C 0.992 175.708 174.700 0.026 0.000 1.117 322 T CA 0.689 62.799 62.100 0.017 0.000 1.034 322 T CB -0.111 68.762 68.868 0.009 0.000 0.968 322 T HN 0.471 nan 8.240 nan 0.000 0.526 323 K N 0.539 120.965 120.400 0.042 0.000 2.506 323 K HA 0.269 4.589 4.320 -0.001 0.000 0.204 323 K C 0.062 176.696 176.600 0.058 0.000 1.045 323 K CA -0.381 55.934 56.287 0.047 0.000 1.074 323 K CB 0.871 33.402 32.500 0.051 0.000 0.842 323 K HN 0.238 nan 8.250 nan 0.000 0.514 324 R N 1.451 121.988 120.500 0.062 0.000 2.308 324 R HA 0.160 4.500 4.340 -0.001 0.000 0.305 324 R C -0.237 176.081 176.300 0.030 0.000 1.053 324 R CA -0.748 55.392 56.100 0.066 0.000 0.957 324 R CB 0.574 30.934 30.300 0.099 0.000 1.022 324 R HN -0.051 nan 8.270 nan 0.000 0.461 325 L N 2.787 124.028 121.223 0.029 0.000 2.628 325 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 325 L C 1.206 178.044 176.870 -0.054 0.000 1.209 325 L CA 2.063 56.908 54.840 0.009 0.000 0.930 325 L CB 0.312 42.393 42.059 0.037 0.000 1.183 325 L HN 0.974 nan 8.230 nan 0.000 0.492 326 G N 2.005 110.726 108.800 -0.130 0.000 2.259 326 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 326 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 326 G C 0.481 175.179 174.900 -0.337 0.000 1.001 326 G CA -0.034 44.848 45.100 -0.363 0.000 0.627 326 G HN 1.136 nan 8.290 nan 0.000 0.501 327 C N 0.542 119.760 119.300 -0.135 0.000 2.563 327 C HA 0.749 5.208 4.460 -0.001 0.000 0.358 327 C C 1.833 176.795 174.990 -0.047 0.000 1.336 327 C CA 0.534 59.511 59.018 -0.068 0.000 2.454 327 C CB 0.808 28.537 27.740 -0.018 0.000 2.448 327 C HN 0.530 nan 8.230 nan 0.000 0.670 328 E N 0.297 120.486 120.200 -0.018 0.000 2.077 328 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 328 E C 1.837 178.436 176.600 -0.002 0.000 0.989 328 E CA 1.841 58.240 56.400 -0.001 0.000 0.800 328 E CB -0.125 29.578 29.700 0.005 0.000 0.746 328 E HN 0.777 nan 8.360 nan 0.000 0.452 329 E N -0.103 120.095 120.200 -0.003 0.000 2.409 329 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 329 E C 1.121 177.724 176.600 0.004 0.000 1.024 329 E CA 0.699 57.100 56.400 0.002 0.000 0.861 329 E CB 0.177 29.879 29.700 0.003 0.000 0.788 329 E HN 0.170 nan 8.360 nan 0.000 0.521 330 M N 0.152 119.751 119.600 -0.002 0.000 2.404 330 M HA 0.117 4.596 4.480 -0.001 0.000 0.271 330 M C -0.324 175.974 176.300 -0.002 0.000 1.128 330 M CA 0.329 55.630 55.300 0.001 0.000 0.982 330 M CB 0.461 33.061 32.600 -0.001 0.000 1.445 330 M HN -0.116 nan 8.290 nan 0.000 0.495 331 E N -0.068 120.131 120.200 -0.001 0.000 3.181 331 E HA -0.129 4.220 4.350 -0.001 0.000 0.293 331 E C 0.737 177.338 176.600 0.002 0.000 0.936 331 E CA 0.973 57.377 56.400 0.006 0.000 0.975 331 E CB -2.269 27.438 29.700 0.012 0.000 1.496 331 E HN 0.739 nan 8.360 nan 0.000 0.429 332 G N -0.434 108.351 108.800 -0.026 0.000 2.542 332 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.235 332 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.235 332 G C 0.366 175.199 174.900 -0.111 0.000 1.286 332 G CA 0.070 45.152 45.100 -0.031 0.000 0.904 332 G HN 0.112 nan 8.290 nan 0.000 0.577 333 Y N 1.968 122.263 120.300 -0.008 0.000 2.519 333 Y HA 0.221 4.770 4.550 -0.001 0.000 0.287 333 Y C 2.900 178.730 175.900 -0.116 0.000 1.128 333 Y CA 1.814 59.878 58.100 -0.060 0.000 1.282 333 Y CB -0.289 38.117 38.460 -0.090 0.000 1.027 333 Y HN 0.737 nan 8.280 nan 0.000 0.551 334 G N 1.352 110.171 108.800 0.032 0.000 2.545 334 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 334 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 334 G C -0.499 174.396 174.900 -0.008 0.000 1.218 334 G CA 1.007 46.097 45.100 -0.016 0.000 0.787 334 G HN 0.251 nan 8.290 nan 0.000 0.571 335 P HA -0.087 nan 4.420 nan 0.000 0.216 335 P C 2.108 179.467 177.300 0.098 0.000 1.150 335 P CA 0.602 63.734 63.100 0.052 0.000 0.843 335 P CB -0.119 31.606 31.700 0.041 0.000 0.787 336 L N -0.416 120.838 121.223 0.052 0.000 1.994 336 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 336 L C 1.973 178.984 176.870 0.235 0.000 1.071 336 L CA 1.998 56.912 54.840 0.124 0.000 0.745 336 L CB -0.427 41.628 42.059 -0.008 0.000 0.892 336 L HN -0.063 nan 8.230 nan 0.000 0.431 337 K N -0.411 119.957 120.400 -0.052 0.000 2.362 337 K HA -0.058 4.262 4.320 -0.001 0.000 0.200 337 K C 1.687 178.401 176.600 0.190 0.000 1.046 337 K CA 0.907 57.010 56.287 -0.307 0.000 0.952 337 K CB -0.084 31.694 32.500 -1.203 0.000 0.753 337 K HN 0.362 nan 8.250 nan 0.000 0.466 338 A N 0.711 123.645 122.820 0.190 0.000 2.218 338 A HA -0.055 4.264 4.320 -0.001 0.000 0.209 338 A C 0.423 178.185 177.584 0.297 0.000 1.168 338 A CA -0.036 52.136 52.037 0.225 0.000 0.804 338 A CB -0.429 18.645 19.000 0.123 0.000 0.834 338 A HN 0.284 nan 8.150 nan 0.000 0.482 339 H N 0.728 119.996 119.070 0.330 0.000 2.972 339 H HA 0.047 4.603 4.556 -0.001 0.000 0.343 339 H C -1.728 173.741 175.328 0.235 0.000 1.054 339 H CA -0.881 55.322 56.048 0.259 0.000 1.412 339 H CB 1.039 30.955 29.762 0.257 0.000 1.385 339 H HN 0.017 nan 8.280 nan 0.000 0.600 340 P HA -0.190 nan 4.420 nan 0.000 0.218 340 P C 1.338 178.670 177.300 0.054 0.000 1.146 340 P CA 0.992 64.018 63.100 -0.124 0.000 0.813 340 P CB -0.206 31.356 31.700 -0.231 0.000 0.778 341 F N -0.764 119.213 119.950 0.046 0.000 2.269 341 F HA -0.090 4.436 4.527 -0.001 0.000 0.301 341 F C 1.190 176.925 175.800 -0.107 0.000 1.082 341 F CA 1.203 59.169 58.000 -0.057 0.000 1.360 341 F CB -0.463 38.423 39.000 -0.190 0.000 1.041 341 F HN -0.194 nan 8.300 nan 0.000 0.512 342 F N 0.122 120.178 119.950 0.177 0.000 2.639 342 F HA 0.206 4.732 4.527 -0.001 0.000 0.300 342 F C 1.864 177.687 175.800 0.039 0.000 1.109 342 F CA -0.309 57.724 58.000 0.056 0.000 1.335 342 F CB -1.092 38.157 39.000 0.415 0.000 1.014 342 F HN 0.008 nan 8.300 nan 0.000 0.537 343 E N 0.936 121.222 120.200 0.142 0.000 2.086 343 E HA -0.248 4.101 4.350 -0.001 0.000 0.200 343 E C 1.845 178.487 176.600 0.070 0.000 1.012 343 E CA 1.923 58.388 56.400 0.109 0.000 0.812 343 E CB 0.035 29.757 29.700 0.037 0.000 0.743 343 E HN 0.309 nan 8.360 nan 0.000 0.453 344 S N -0.497 115.201 115.700 -0.004 0.000 2.614 344 S HA 0.185 4.654 4.470 -0.001 0.000 0.230 344 S C 0.102 174.656 174.600 -0.077 0.000 0.952 344 S CA -0.657 57.521 58.200 -0.036 0.000 0.949 344 S CB 0.569 63.731 63.200 -0.065 0.000 0.786 344 S HN -0.001 nan 8.310 nan 0.000 0.478 345 V N 2.448 122.295 119.914 -0.111 0.000 2.465 345 V HA 0.334 4.453 4.120 -0.001 0.000 0.279 345 V C 0.255 176.165 176.094 -0.307 0.000 1.045 345 V CA -0.333 61.767 62.300 -0.333 0.000 0.938 345 V CB 1.335 32.713 31.823 -0.742 0.000 0.986 345 V HN 0.421 nan 8.190 nan 0.000 0.467 346 T N 5.009 119.411 114.554 -0.253 0.000 2.762 346 T HA 0.170 4.519 4.350 -0.001 0.000 0.303 346 T C 0.378 175.001 174.700 -0.128 0.000 0.977 346 T CA -0.053 61.985 62.100 -0.104 0.000 0.961 346 T CB 0.312 69.160 68.868 -0.032 0.000 0.944 346 T HN 0.731 nan 8.240 nan 0.000 0.481 347 W N 1.402 122.703 121.300 0.001 0.000 2.678 347 W HA 0.095 4.755 4.660 -0.001 0.000 0.256 347 W C 1.754 178.286 176.519 0.022 0.000 1.280 347 W CA -0.019 57.321 57.345 -0.008 0.000 1.345 347 W CB 0.099 29.551 29.460 -0.014 0.000 1.118 347 W HN 0.623 nan 8.180 nan 0.000 0.629 348 E N -0.143 120.185 120.200 0.214 0.000 2.216 348 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 348 E C 0.642 177.301 176.600 0.099 0.000 0.988 348 E CA 1.048 57.537 56.400 0.149 0.000 0.834 348 E CB -0.378 29.387 29.700 0.107 0.000 0.772 348 E HN 0.535 nan 8.360 nan 0.000 0.479 349 N N -0.837 117.907 118.700 0.073 0.000 2.598 349 N HA 0.163 4.903 4.740 -0.001 0.000 0.295 349 N C 0.466 175.994 175.510 0.030 0.000 1.729 349 N CA -0.095 52.974 53.050 0.030 0.000 0.877 349 N CB 0.035 38.512 38.487 -0.017 0.000 1.405 349 N HN -0.084 nan 8.380 nan 0.000 0.491 350 L N 0.679 121.965 121.223 0.104 0.000 2.043 350 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 350 L C 2.619 179.629 176.870 0.235 0.000 1.075 350 L CA 1.519 56.446 54.840 0.146 0.000 0.752 350 L CB -0.622 41.532 42.059 0.158 0.000 0.891 350 L HN 0.649 nan 8.230 nan 0.000 0.432 351 H N -0.912 118.143 119.070 -0.025 0.000 2.555 351 H HA -0.020 4.535 4.556 -0.001 0.000 0.269 351 H C 1.419 176.495 175.328 -0.420 0.000 0.988 351 H CA 0.397 56.195 56.048 -0.417 0.000 1.178 351 H CB 0.106 29.483 29.762 -0.641 0.000 1.373 351 H HN 0.454 nan 8.280 nan 0.000 0.588 352 Q N 0.861 120.321 119.800 -0.566 0.000 2.424 352 Q HA 0.103 4.442 4.340 -0.001 0.000 0.204 352 Q C 0.267 176.215 176.000 -0.087 0.000 0.933 352 Q CA 0.207 55.765 55.803 -0.408 0.000 0.929 352 Q CB 0.600 29.141 28.738 -0.328 0.000 1.037 352 Q HN 0.672 nan 8.270 nan 0.000 0.511 353 Q N 0.684 120.535 119.800 0.085 0.000 2.259 353 Q HA 0.220 4.559 4.340 -0.001 0.000 0.246 353 Q C -0.501 175.608 176.000 0.182 0.000 0.920 353 Q CA -0.054 55.839 55.803 0.150 0.000 0.895 353 Q CB 1.008 29.882 28.738 0.227 0.000 1.220 353 Q HN -0.098 nan 8.270 nan 0.000 0.439 354 T N 4.231 118.783 114.554 -0.003 0.000 2.752 354 T HA 0.207 4.556 4.350 -0.001 0.000 0.295 354 T C -2.221 172.238 174.700 -0.402 0.000 0.923 354 T CA -1.133 60.893 62.100 -0.123 0.000 1.112 354 T CB 0.215 69.011 68.868 -0.119 0.000 0.884 354 T HN 0.313 nan 8.240 nan 0.000 0.525 355 P HA 0.193 nan 4.420 nan 0.000 0.269 355 P C -2.265 174.587 177.300 -0.747 0.000 1.209 355 P CA -1.284 61.091 63.100 -1.208 0.000 0.776 355 P CB -0.276 30.874 31.700 -0.918 0.000 0.876 356 P HA 0.077 nan 4.420 nan 0.000 0.268 356 P C -0.544 176.590 177.300 -0.276 0.000 1.205 356 P CA 0.078 62.934 63.100 -0.406 0.000 0.771 356 P CB 0.638 32.136 31.700 -0.337 0.000 0.858 357 K N 2.129 122.408 120.400 -0.202 0.000 2.350 357 K HA 0.232 4.551 4.320 -0.001 0.000 0.279 357 K C 0.137 176.640 176.600 -0.161 0.000 1.027 357 K CA -0.355 55.838 56.287 -0.157 0.000 0.969 357 K CB 0.185 32.614 32.500 -0.118 0.000 0.954 357 K HN 0.436 nan 8.250 nan 0.000 0.474 358 L N 3.364 124.483 121.223 -0.174 0.000 2.283 358 L HA 0.183 4.522 4.340 -0.001 0.000 0.287 358 L C 0.043 176.823 176.870 -0.149 0.000 1.073 358 L CA -0.040 54.653 54.840 -0.246 0.000 0.822 358 L CB 0.877 42.735 42.059 -0.335 0.000 1.186 358 L HN 0.728 nan 8.230 nan 0.000 0.436 359 T N 0.000 114.467 114.554 -0.145 0.000 3.816 359 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 359 T CA 0.000 62.056 62.100 -0.072 0.000 1.349 359 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658