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 2vhn_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 R N 1.212 121.703 120.500 -0.015 0.000 2.541 2 R HA 0.634 4.974 4.340 -0.000 0.000 0.245 2 R C 0.463 176.739 176.300 -0.039 0.000 1.154 2 R CA 0.239 56.327 56.100 -0.020 0.000 1.179 2 R CB -0.316 29.971 30.300 -0.023 0.000 1.189 2 R HN 0.471 nan 8.270 nan 0.000 0.526 3 V N -2.312 117.571 119.914 -0.051 0.000 2.866 3 V HA 0.254 4.374 4.120 -0.000 0.000 0.308 3 V C -1.030 174.972 176.094 -0.154 0.000 2.011 3 V CA 0.142 62.398 62.300 -0.073 0.000 0.886 3 V CB 0.256 32.034 31.823 -0.076 0.000 1.170 3 V HN 0.183 nan 8.190 nan 0.000 0.345 4 A N -0.395 122.309 122.820 -0.193 0.000 2.828 4 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 4 A C 0.073 177.519 177.584 -0.231 0.000 2.598 4 A CA 1.314 53.144 52.037 -0.344 0.000 1.695 4 A CB -0.631 18.000 19.000 -0.615 0.000 0.229 4 A HN 2.031 nan 8.150 nan 0.000 0.547 5 K N -2.890 117.445 120.400 -0.109 0.000 10.703 5 K HA 0.240 4.560 4.320 -0.000 0.000 1.138 5 K C 0.082 176.700 176.600 0.029 0.000 2.420 5 K CA 1.052 57.315 56.287 -0.039 0.000 0.932 5 K CB -1.158 31.312 32.500 -0.050 0.000 1.348 5 K HN 1.798 nan 8.250 nan 0.000 0.440 6 A N 1.540 124.389 122.820 0.047 0.000 1.649 6 A HA 0.318 4.638 4.320 -0.000 0.000 0.176 6 A C -2.556 175.069 177.584 0.068 0.000 1.524 6 A CA 0.076 52.159 52.037 0.076 0.000 1.448 6 A CB -0.133 18.911 19.000 0.072 0.000 1.334 6 A HN 0.407 nan 8.150 nan 0.000 0.693 7 P HA 0.412 nan 4.420 nan 0.000 0.271 7 P C -1.009 176.322 177.300 0.052 0.000 1.380 7 P CA 0.364 63.493 63.100 0.048 0.000 0.992 7 P CB 0.712 32.433 31.700 0.036 0.000 1.230 8 V N 4.812 124.766 119.914 0.066 0.000 2.370 8 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 8 V C 0.866 177.007 176.094 0.077 0.000 1.023 8 V CA -0.833 61.510 62.300 0.072 0.000 0.857 8 V CB 1.421 33.297 31.823 0.088 0.000 0.985 8 V HN 0.318 nan 8.190 nan 0.000 0.443 9 V N 3.147 123.102 119.914 0.068 0.000 3.302 9 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 9 V C -0.019 176.127 176.094 0.087 0.000 1.111 9 V CA -0.610 61.730 62.300 0.067 0.000 1.029 9 V CB 2.036 33.886 31.823 0.046 0.000 1.170 9 V HN 0.496 nan 8.190 nan 0.000 0.452 10 V N 1.446 121.413 119.914 0.088 0.000 2.637 10 V HA 0.303 4.423 4.120 -0.000 0.000 0.296 10 V C -1.841 174.292 176.094 0.066 0.000 1.118 10 V CA -0.592 61.771 62.300 0.106 0.000 1.230 10 V CB -0.271 31.694 31.823 0.237 0.000 1.360 10 V HN 0.892 nan 8.190 nan 0.000 0.620 11 P HA -0.009 nan 4.420 nan 0.000 0.259 11 P C 0.841 178.153 177.300 0.019 0.000 1.353 11 P CA 0.677 63.791 63.100 0.024 0.000 0.727 11 P CB 0.413 32.120 31.700 0.013 0.000 1.300 12 A N -0.677 122.148 122.820 0.008 0.000 3.117 12 A HA 0.517 4.837 4.320 -0.000 0.000 0.255 12 A C 0.531 178.115 177.584 0.000 0.000 1.583 12 A CA 0.406 52.446 52.037 0.005 0.000 1.234 12 A CB -1.536 17.465 19.000 0.000 0.000 1.076 12 A HN 0.603 nan 8.150 nan 0.000 0.653 13 G N -0.756 108.046 108.800 0.003 0.000 2.220 13 G HA2 0.249 4.209 3.960 -0.000 0.000 0.221 13 G HA3 0.249 4.209 3.960 -0.000 0.000 0.221 13 G C -0.928 173.966 174.900 -0.010 0.000 2.189 13 G CA -0.316 44.781 45.100 -0.005 0.000 1.153 13 G HN 0.776 nan 8.290 nan 0.000 0.621 14 V N 1.584 121.493 119.914 -0.009 0.000 2.465 14 V HA 0.253 4.373 4.120 -0.000 0.000 0.263 14 V C -0.322 175.732 176.094 -0.067 0.000 0.981 14 V CA -0.881 61.402 62.300 -0.028 0.000 0.838 14 V CB 1.156 32.977 31.823 -0.004 0.000 1.068 14 V HN 0.615 nan 8.190 nan 0.000 0.458 15 D N 3.037 123.401 120.400 -0.060 0.000 2.455 15 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 15 D C 0.614 176.851 176.300 -0.105 0.000 1.224 15 D CA 0.007 53.965 54.000 -0.070 0.000 0.999 15 D CB 0.906 41.682 40.800 -0.040 0.000 1.072 15 D HN 0.305 nan 8.370 nan 0.000 0.514 16 V N 1.513 121.309 119.914 -0.196 0.000 3.851 16 V HA 0.341 4.461 4.120 -0.000 0.000 0.268 16 V C 0.622 176.640 176.094 -0.127 0.000 0.933 16 V CA -0.291 61.869 62.300 -0.233 0.000 0.934 16 V CB 0.419 31.913 31.823 -0.549 0.000 1.231 16 V HN 0.471 nan 8.190 nan 0.000 0.412 17 K N -0.057 120.285 120.400 -0.098 0.000 2.841 17 K HA 0.336 4.656 4.320 -0.000 0.000 0.298 17 K C -2.258 174.332 176.600 -0.015 0.000 1.137 17 K CA -0.383 55.880 56.287 -0.041 0.000 0.937 17 K CB 1.038 33.522 32.500 -0.028 0.000 1.377 17 K HN 0.613 nan 8.250 nan 0.000 0.390 18 I N 2.363 122.934 120.570 0.002 0.000 2.540 18 I HA 0.190 4.360 4.170 -0.000 0.000 0.280 18 I C 0.169 176.292 176.117 0.010 0.000 1.083 18 I CA -0.715 60.592 61.300 0.012 0.000 1.080 18 I CB 1.546 39.561 38.000 0.025 0.000 1.205 18 I HN 0.372 nan 8.210 nan 0.000 0.459 19 N N 4.272 122.977 118.700 0.008 0.000 2.466 19 N HA 0.274 5.014 4.740 -0.000 0.000 0.251 19 N C 1.106 176.619 175.510 0.006 0.000 1.164 19 N CA 1.075 54.129 53.050 0.007 0.000 0.888 19 N CB 0.299 38.789 38.487 0.007 0.000 1.177 19 N HN 0.918 nan 8.380 nan 0.000 0.498 20 G N -0.047 108.756 108.800 0.005 0.000 2.812 20 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 20 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 20 G C 0.939 175.839 174.900 -0.001 0.000 1.275 20 G CA 0.614 45.713 45.100 -0.001 0.000 0.769 20 G HN 0.494 nan 8.290 nan 0.000 0.527 21 Q N -0.553 119.251 119.800 0.007 0.000 2.577 21 Q HA 0.518 4.858 4.340 -0.000 0.000 0.242 21 Q C 1.214 177.227 176.000 0.023 0.000 0.818 21 Q CA 0.453 56.265 55.803 0.015 0.000 0.962 21 Q CB 0.903 29.651 28.738 0.018 0.000 1.272 21 Q HN 0.488 nan 8.270 nan 0.000 0.593 22 V N 3.037 122.962 119.914 0.018 0.000 2.953 22 V HA -0.091 4.029 4.120 -0.000 0.000 0.304 22 V C 0.685 176.789 176.094 0.017 0.000 1.138 22 V CA 1.569 63.880 62.300 0.018 0.000 1.266 22 V CB 0.299 32.129 31.823 0.013 0.000 0.923 22 V HN 0.448 nan 8.190 nan 0.000 0.505 23 I N -0.110 120.470 120.570 0.016 0.000 3.297 23 I HA 0.185 4.355 4.170 -0.000 0.000 0.321 23 I C 0.517 176.637 176.117 0.004 0.000 1.503 23 I CA -0.408 60.900 61.300 0.013 0.000 0.929 23 I CB 0.192 38.209 38.000 0.028 0.000 1.531 23 I HN 0.464 nan 8.210 nan 0.000 0.599 24 T N 3.683 118.238 114.554 0.001 0.000 2.672 24 T HA 0.019 4.369 4.350 -0.000 0.000 0.225 24 T C 0.586 175.277 174.700 -0.014 0.000 1.120 24 T CA 0.711 62.809 62.100 -0.003 0.000 2.445 24 T CB -0.407 68.459 68.868 -0.004 0.000 1.053 24 T HN 0.386 nan 8.240 nan 0.000 0.464 25 I N 2.015 122.578 120.570 -0.011 0.000 3.079 25 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 25 I C 0.540 176.646 176.117 -0.018 0.000 1.094 25 I CA -0.109 61.177 61.300 -0.023 0.000 1.295 25 I CB 0.808 38.801 38.000 -0.013 0.000 1.443 25 I HN 0.540 nan 8.210 nan 0.000 0.607 26 K N 2.422 122.806 120.400 -0.025 0.000 1.726 26 K HA 0.752 5.072 4.320 -0.000 0.000 0.278 26 K C -0.369 176.217 176.600 -0.025 0.000 0.842 26 K CA -0.432 55.842 56.287 -0.021 0.000 0.597 26 K CB 0.903 33.390 32.500 -0.022 0.000 2.677 26 K HN 0.866 nan 8.250 nan 0.000 0.945 27 G N 0.971 109.757 108.800 -0.024 0.000 2.280 27 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.277 27 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.277 27 G C -1.642 173.242 174.900 -0.026 0.000 1.288 27 G CA -0.562 44.522 45.100 -0.027 0.000 1.075 27 G HN 0.377 nan 8.290 nan 0.000 0.480 28 K N 0.932 121.313 120.400 -0.031 0.000 2.229 28 K HA 0.593 4.913 4.320 -0.000 0.000 0.247 28 K C 0.569 177.144 176.600 -0.041 0.000 1.117 28 K CA 0.350 56.618 56.287 -0.031 0.000 1.036 28 K CB -0.860 31.622 32.500 -0.029 0.000 1.654 28 K HN 0.675 nan 8.250 nan 0.000 0.405 29 N N 1.322 120.001 118.700 -0.035 0.000 2.462 29 N HA -0.057 4.683 4.740 -0.000 0.000 0.325 29 N C -0.688 174.809 175.510 -0.022 0.000 1.565 29 N CA 0.197 53.226 53.050 -0.036 0.000 3.079 29 N CB 0.193 38.642 38.487 -0.063 0.000 1.676 29 N HN 0.510 nan 8.380 nan 0.000 1.137 30 G N 0.914 109.703 108.800 -0.019 0.000 2.596 30 G HA2 0.316 4.276 3.960 -0.000 0.000 0.296 30 G HA3 0.316 4.276 3.960 -0.000 0.000 0.296 30 G C -2.038 172.860 174.900 -0.004 0.000 1.513 30 G CA -0.569 44.527 45.100 -0.006 0.000 0.851 30 G HN 0.113 nan 8.290 nan 0.000 0.548 31 E N 0.910 121.110 120.200 0.000 0.000 2.109 31 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 31 E C -0.688 175.918 176.600 0.009 0.000 0.954 31 E CA -0.369 56.031 56.400 0.001 0.000 0.779 31 E CB 1.803 31.502 29.700 -0.001 0.000 1.093 31 E HN 0.321 nan 8.360 nan 0.000 0.401 32 L N 2.631 123.862 121.223 0.013 0.000 2.376 32 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 32 L C -0.211 176.672 176.870 0.021 0.000 0.987 32 L CA -0.700 54.154 54.840 0.023 0.000 0.828 32 L CB 1.857 43.938 42.059 0.037 0.000 1.249 32 L HN 0.381 nan 8.230 nan 0.000 0.409 33 T N 1.779 116.345 114.554 0.020 0.000 2.940 33 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 33 T C -0.449 174.266 174.700 0.024 0.000 1.033 33 T CA -0.825 61.286 62.100 0.019 0.000 1.033 33 T CB 2.094 70.970 68.868 0.014 0.000 1.079 33 T HN 0.651 nan 8.240 nan 0.000 0.496 34 R N 1.164 121.679 120.500 0.025 0.000 3.090 34 R HA 0.091 4.431 4.340 -0.000 0.000 0.264 34 R C -1.348 174.970 176.300 0.031 0.000 1.380 34 R CA -0.314 55.803 56.100 0.029 0.000 0.952 34 R CB 0.363 30.683 30.300 0.034 0.000 1.428 34 R HN 0.725 nan 8.270 nan 0.000 0.371 35 T N 5.451 120.021 114.554 0.027 0.000 2.754 35 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 35 T C 0.663 175.384 174.700 0.036 0.000 0.923 35 T CA -0.085 62.032 62.100 0.029 0.000 1.164 35 T CB -0.321 68.560 68.868 0.022 0.000 0.873 35 T HN 0.392 nan 8.240 nan 0.000 0.537 36 L N 4.662 125.912 121.223 0.046 0.000 2.600 36 L HA 0.398 4.738 4.340 -0.000 0.000 0.221 36 L C 1.448 178.354 176.870 0.061 0.000 1.197 36 L CA -0.637 54.240 54.840 0.062 0.000 0.838 36 L CB -0.094 42.018 42.059 0.088 0.000 1.474 36 L HN 0.581 nan 8.230 nan 0.000 0.514 37 N N -0.239 118.510 118.700 0.081 0.000 2.206 37 N HA -0.100 4.639 4.740 -0.000 0.000 0.226 37 N C -0.713 174.831 175.510 0.056 0.000 1.272 37 N CA 0.615 53.711 53.050 0.077 0.000 0.863 37 N CB 0.074 38.630 38.487 0.116 0.000 1.092 37 N HN 0.587 nan 8.380 nan 0.000 0.440 38 D N -0.244 120.185 120.400 0.048 0.000 2.561 38 D HA 0.341 4.981 4.640 -0.000 0.000 0.232 38 D C -0.267 176.059 176.300 0.044 0.000 1.198 38 D CA -0.037 53.984 54.000 0.035 0.000 0.826 38 D CB 0.462 41.278 40.800 0.026 0.000 0.992 38 D HN 0.490 nan 8.370 nan 0.000 0.490 39 A N -0.028 122.831 122.820 0.065 0.000 2.602 39 A HA 0.425 4.745 4.320 -0.000 0.000 0.238 39 A C -0.455 177.187 177.584 0.096 0.000 0.863 39 A CA -0.252 51.838 52.037 0.089 0.000 1.148 39 A CB 0.507 19.585 19.000 0.131 0.000 1.227 39 A HN 0.084 nan 8.150 nan 0.000 0.460 40 V N 0.135 120.055 119.914 0.011 0.000 2.971 40 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 40 V C -0.904 175.055 176.094 -0.224 0.000 1.130 40 V CA -0.525 61.704 62.300 -0.119 0.000 0.964 40 V CB 2.193 34.129 31.823 0.188 0.000 1.029 40 V HN 0.574 nan 8.190 nan 0.000 0.427 41 E N 1.710 121.642 120.200 -0.447 0.000 2.372 41 E HA 0.783 5.133 4.350 -0.000 0.000 0.279 41 E C -1.759 174.708 176.600 -0.221 0.000 0.946 41 E CA -0.615 55.631 56.400 -0.256 0.000 0.769 41 E CB 3.063 32.628 29.700 -0.225 0.000 1.230 41 E HN 0.501 nan 8.360 nan 0.000 0.442 42 V N 1.401 121.269 119.914 -0.077 0.000 3.098 42 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 42 V C -2.089 174.019 176.094 0.024 0.000 1.351 42 V CA -0.648 61.650 62.300 -0.004 0.000 0.999 42 V CB 2.110 33.974 31.823 0.069 0.000 1.104 42 V HN 0.498 nan 8.190 nan 0.000 0.438 43 K N 3.613 124.038 120.400 0.042 0.000 2.378 43 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 43 K C -0.703 175.957 176.600 0.100 0.000 0.931 43 K CA -0.503 55.819 56.287 0.059 0.000 0.794 43 K CB 1.562 34.078 32.500 0.027 0.000 1.181 43 K HN 0.956 nan 8.250 nan 0.000 0.425 44 H N 2.831 121.911 119.070 0.017 0.000 3.291 44 H HA 0.076 4.632 4.556 -0.000 0.000 0.256 44 H C 0.894 176.231 175.328 0.015 0.000 1.315 44 H CA 0.105 56.164 56.048 0.019 0.000 1.521 44 H CB 0.633 30.406 29.762 0.018 0.000 1.621 44 H HN 0.741 nan 8.280 nan 0.000 0.498 45 A N 3.800 126.520 122.820 -0.168 0.000 1.869 45 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 45 A C 1.604 179.001 177.584 -0.311 0.000 1.203 45 A CA 2.261 54.193 52.037 -0.176 0.000 0.638 45 A CB 0.083 19.014 19.000 -0.114 0.000 0.831 45 A HN 0.829 nan 8.150 nan 0.000 0.450 46 D N -5.770 114.286 120.400 -0.575 0.000 1.412 46 D HA -0.022 4.618 4.640 -0.000 0.000 0.786 46 D C 0.408 176.393 176.300 -0.525 0.000 0.571 46 D CA 0.716 54.372 54.000 -0.573 0.000 1.290 46 D CB -0.547 40.133 40.800 -0.200 0.000 1.180 46 D HN 0.522 nan 8.370 nan 0.000 0.439 47 N N -0.043 118.483 118.700 -0.290 0.000 2.008 47 N HA 0.027 4.767 4.740 -0.000 0.000 0.228 47 N C 0.112 175.610 175.510 -0.019 0.000 1.375 47 N CA 0.206 53.223 53.050 -0.054 0.000 0.856 47 N CB 1.642 40.130 38.487 0.002 0.000 1.096 47 N HN 0.106 nan 8.380 nan 0.000 0.489 48 T N 0.477 114.985 114.554 -0.075 0.000 2.743 48 T HA 0.644 4.994 4.350 -0.000 0.000 0.293 48 T C -0.219 174.492 174.700 0.018 0.000 0.945 48 T CA -0.431 61.661 62.100 -0.012 0.000 1.030 48 T CB 1.158 70.016 68.868 -0.018 0.000 0.912 48 T HN -0.009 nan 8.240 nan 0.000 0.483 49 L N 3.738 125.005 121.223 0.074 0.000 2.346 49 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 49 L C 0.625 177.564 176.870 0.115 0.000 1.006 49 L CA -0.620 54.287 54.840 0.112 0.000 0.817 49 L CB 2.424 44.571 42.059 0.146 0.000 1.272 49 L HN 0.899 nan 8.230 nan 0.000 0.421 50 T N -0.457 114.174 114.554 0.128 0.000 2.804 50 T HA 0.673 5.023 4.350 -0.000 0.000 0.272 50 T C -1.218 173.633 174.700 0.253 0.000 0.986 50 T CA -0.692 61.502 62.100 0.156 0.000 0.999 50 T CB 1.956 70.885 68.868 0.101 0.000 1.307 50 T HN 0.288 nan 8.240 nan 0.000 0.586 51 F N -0.158 119.855 119.950 0.104 0.000 2.604 51 F HA 0.590 5.117 4.527 -0.000 0.000 0.316 51 F C -0.738 175.119 175.800 0.096 0.000 1.136 51 F CA -0.526 57.548 58.000 0.124 0.000 0.989 51 F CB 1.481 40.598 39.000 0.194 0.000 1.258 51 F HN 0.856 nan 8.300 nan 0.000 0.451 52 G N 4.951 113.387 108.800 -0.606 0.000 2.533 52 G HA2 0.555 4.515 3.960 -0.000 0.000 0.310 52 G HA3 0.555 4.515 3.960 -0.000 0.000 0.310 52 G C -3.220 171.275 174.900 -0.674 0.000 1.266 52 G CA -1.833 43.001 45.100 -0.443 0.000 0.967 52 G HN 0.340 nan 8.290 nan 0.000 0.493 53 P HA 0.157 nan 4.420 nan 0.000 0.271 53 P C 1.069 178.332 177.300 -0.062 0.000 1.380 53 P CA -0.407 62.728 63.100 0.059 0.000 0.992 53 P CB 1.098 32.934 31.700 0.227 0.000 1.230 54 R N 2.193 122.653 120.500 -0.066 0.000 2.134 54 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 54 R C 0.509 176.780 176.300 -0.047 0.000 1.143 54 R CA 1.901 57.968 56.100 -0.056 0.000 0.957 54 R CB 0.026 30.317 30.300 -0.015 0.000 0.867 54 R HN 0.448 nan 8.270 nan 0.000 0.441 55 D N -4.159 116.234 120.400 -0.012 0.000 2.552 55 D HA 0.263 4.903 4.640 -0.000 0.000 0.239 55 D C 0.030 176.246 176.300 -0.139 0.000 1.139 55 D CA -0.064 53.866 54.000 -0.117 0.000 0.914 55 D CB 1.584 42.268 40.800 -0.193 0.000 1.461 55 D HN 0.073 nan 8.370 nan 0.000 0.462 56 G N 0.328 108.978 108.800 -0.250 0.000 2.843 56 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.205 56 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.205 56 G C 0.171 175.027 174.900 -0.073 0.000 1.160 56 G CA 0.275 45.273 45.100 -0.171 0.000 0.819 56 G HN 0.449 nan 8.290 nan 0.000 0.516 57 Y N 0.777 121.116 120.300 0.065 0.000 2.733 57 Y HA 0.171 4.721 4.550 -0.000 0.000 0.359 57 Y C 2.023 178.002 175.900 0.132 0.000 1.242 57 Y CA -0.410 57.740 58.100 0.083 0.000 1.715 57 Y CB 0.361 38.862 38.460 0.068 0.000 1.365 57 Y HN 0.210 nan 8.280 nan 0.000 0.488 58 A N 2.279 125.264 122.820 0.275 0.000 1.929 58 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 58 A C 1.338 179.056 177.584 0.223 0.000 1.211 58 A CA 1.823 54.013 52.037 0.255 0.000 0.657 58 A CB -0.388 18.720 19.000 0.180 0.000 0.827 58 A HN 0.712 nan 8.150 nan 0.000 0.462 59 D N -0.358 120.155 120.400 0.187 0.000 2.738 59 D HA 0.292 4.932 4.640 -0.000 0.000 0.226 59 D C 1.001 177.410 176.300 0.183 0.000 1.070 59 D CA 1.056 55.138 54.000 0.137 0.000 1.153 59 D CB -0.438 40.412 40.800 0.084 0.000 1.141 59 D HN 0.599 nan 8.370 nan 0.000 0.459 60 G N -0.136 108.805 108.800 0.235 0.000 3.990 60 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 60 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 60 G C 0.721 175.908 174.900 0.478 0.000 0.849 60 G CA -0.458 44.835 45.100 0.322 0.000 0.857 60 G HN 0.481 nan 8.290 nan 0.000 0.484 61 W N 1.420 122.806 121.300 0.142 0.000 2.576 61 W HA 0.427 5.087 4.660 -0.000 0.000 0.275 61 W C 1.977 178.457 176.519 -0.066 0.000 1.241 61 W CA 0.922 58.326 57.345 0.097 0.000 1.328 61 W CB 0.551 30.058 29.460 0.078 0.000 1.092 61 W HN 0.238 nan 8.180 nan 0.000 0.586 62 A N -0.021 122.777 122.820 -0.036 0.000 2.238 62 A HA -0.081 4.239 4.320 -0.000 0.000 0.208 62 A C 1.351 178.824 177.584 -0.186 0.000 1.177 62 A CA 0.561 52.450 52.037 -0.247 0.000 0.804 62 A CB -0.428 18.476 19.000 -0.159 0.000 0.823 62 A HN 0.296 nan 8.150 nan 0.000 0.482 63 Q N -0.526 119.235 119.800 -0.065 0.000 2.344 63 Q HA 0.366 4.706 4.340 -0.000 0.000 0.212 63 Q C 1.179 176.972 176.000 -0.345 0.000 0.943 63 Q CA 0.674 56.458 55.803 -0.031 0.000 0.955 63 Q CB -0.356 28.507 28.738 0.207 0.000 1.000 63 Q HN 0.630 nan 8.270 nan 0.000 0.488 64 A N -1.915 120.509 122.820 -0.659 0.000 2.011 64 A HA 0.312 4.632 4.320 -0.000 0.000 0.204 64 A C 1.897 179.166 177.584 -0.525 0.000 1.520 64 A CA 0.492 51.867 52.037 -1.103 0.000 0.819 64 A CB -0.680 17.615 19.000 -1.176 0.000 1.087 64 A HN 0.394 nan 8.150 nan 0.000 0.526 65 G N -0.895 107.650 108.800 -0.425 0.000 2.535 65 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 65 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 65 G C 1.221 176.016 174.900 -0.175 0.000 1.122 65 G CA 1.736 46.679 45.100 -0.262 0.000 0.769 65 G HN 0.418 nan 8.290 nan 0.000 0.549 66 T N -0.048 114.398 114.554 -0.179 0.000 3.037 66 T HA 0.464 4.814 4.350 -0.000 0.000 0.251 66 T C 2.270 176.941 174.700 -0.049 0.000 1.079 66 T CA 0.684 62.727 62.100 -0.094 0.000 1.067 66 T CB 0.196 69.022 68.868 -0.071 0.000 0.948 66 T HN 0.365 nan 8.240 nan 0.000 0.496 67 A N 1.719 124.494 122.820 -0.074 0.000 2.901 67 A HA 0.311 4.631 4.320 -0.000 0.000 0.212 67 A C 1.916 179.519 177.584 0.030 0.000 2.026 67 A CA 0.231 52.293 52.037 0.041 0.000 0.806 67 A CB -0.566 18.559 19.000 0.208 0.000 1.353 67 A HN 0.246 nan 8.150 nan 0.000 0.496 68 R N -0.758 119.770 120.500 0.048 0.000 2.290 68 R HA -0.365 3.975 4.340 -0.000 0.000 0.232 68 R C 2.283 178.600 176.300 0.029 0.000 1.110 68 R CA 2.215 58.349 56.100 0.057 0.000 0.871 68 R CB -1.147 29.180 30.300 0.045 0.000 0.964 68 R HN 0.643 nan 8.270 nan 0.000 0.410 69 A N 0.758 123.572 122.820 -0.011 0.000 1.997 69 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 69 A C 2.057 179.648 177.584 0.011 0.000 1.172 69 A CA 1.748 53.781 52.037 -0.007 0.000 0.645 69 A CB -0.594 18.383 19.000 -0.038 0.000 0.813 69 A HN 0.359 nan 8.150 nan 0.000 0.454 70 L N 0.333 121.562 121.223 0.009 0.000 1.932 70 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 70 L C 2.507 179.408 176.870 0.051 0.000 1.077 70 L CA 2.599 57.453 54.840 0.023 0.000 0.765 70 L CB -0.951 41.123 42.059 0.024 0.000 0.888 70 L HN 0.528 nan 8.230 nan 0.000 0.433 71 L N -1.193 120.067 121.223 0.062 0.000 1.997 71 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 71 L C 2.281 179.196 176.870 0.076 0.000 1.074 71 L CA 2.276 57.159 54.840 0.071 0.000 0.763 71 L CB -1.792 40.312 42.059 0.075 0.000 0.890 71 L HN 0.554 nan 8.230 nan 0.000 0.434 72 N N 0.343 119.086 118.700 0.072 0.000 2.217 72 N HA -0.283 4.457 4.740 -0.000 0.000 0.195 72 N C 0.913 176.485 175.510 0.104 0.000 0.950 72 N CA 2.373 55.468 53.050 0.074 0.000 0.910 72 N CB -0.236 38.286 38.487 0.058 0.000 1.073 72 N HN 0.463 nan 8.380 nan 0.000 0.663 73 S N -0.625 115.148 115.700 0.122 0.000 2.815 73 S HA 0.252 4.722 4.470 -0.000 0.000 0.254 73 S C 0.316 175.073 174.600 0.261 0.000 1.197 73 S CA -0.007 58.326 58.200 0.222 0.000 1.216 73 S CB -0.000 63.272 63.200 0.120 0.000 0.871 73 S HN 0.352 nan 8.310 nan 0.000 0.473 74 M N -1.423 118.286 119.600 0.181 0.000 2.088 74 M HA 0.142 4.622 4.480 -0.000 0.000 0.410 74 M C 0.898 177.240 176.300 0.070 0.000 0.861 74 M CA 0.288 55.675 55.300 0.146 0.000 1.102 74 M CB 0.568 33.228 32.600 0.101 0.000 2.196 74 M HN 0.186 nan 8.290 nan 0.000 0.741 75 V N 0.566 120.514 119.914 0.057 0.000 2.492 75 V HA -0.034 4.086 4.120 -0.000 0.000 0.241 75 V C 2.074 178.150 176.094 -0.031 0.000 1.041 75 V CA 1.392 63.700 62.300 0.013 0.000 1.057 75 V CB -0.113 31.726 31.823 0.027 0.000 0.711 75 V HN 0.363 nan 8.190 nan 0.000 0.468 76 I N 1.157 121.722 120.570 -0.008 0.000 2.151 76 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 76 I C 2.640 178.499 176.117 -0.430 0.000 1.080 76 I CA 1.946 63.176 61.300 -0.116 0.000 1.339 76 I CB -1.121 36.930 38.000 0.085 0.000 1.039 76 I HN 0.432 nan 8.210 nan 0.000 0.409 77 G N 0.148 108.780 108.800 -0.280 0.000 2.505 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 77 G C 1.690 176.417 174.900 -0.289 0.000 1.145 77 G CA 1.297 46.190 45.100 -0.346 0.000 0.761 77 G HN 0.355 nan 8.290 nan 0.000 0.571 78 V N -0.823 119.000 119.914 -0.152 0.000 3.590 78 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 78 V C 2.271 178.293 176.094 -0.120 0.000 1.239 78 V CA 2.036 64.274 62.300 -0.104 0.000 1.117 78 V CB 0.434 32.227 31.823 -0.050 0.000 0.818 78 V HN 0.414 nan 8.190 nan 0.000 0.451 79 T N -0.736 113.723 114.554 -0.158 0.000 3.608 79 T HA 0.016 4.366 4.350 -0.000 0.000 0.213 79 T C 1.650 176.248 174.700 -0.170 0.000 0.897 79 T CA 0.972 62.995 62.100 -0.129 0.000 1.533 79 T CB 0.023 68.838 68.868 -0.088 0.000 1.504 79 T HN 0.571 nan 8.240 nan 0.000 0.446 80 E N 0.145 120.220 120.200 -0.208 0.000 2.136 80 E HA -0.112 4.238 4.350 -0.000 0.000 0.208 80 E C 0.646 177.105 176.600 -0.236 0.000 1.035 80 E CA 1.341 57.616 56.400 -0.208 0.000 0.838 80 E CB -0.719 28.843 29.700 -0.230 0.000 0.748 80 E HN 0.773 nan 8.360 nan 0.000 0.459 81 G N -0.220 108.343 108.800 -0.396 0.000 3.153 81 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 81 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 81 G C -0.681 174.060 174.900 -0.264 0.000 0.995 81 G CA -0.145 44.775 45.100 -0.299 0.000 0.783 81 G HN 0.166 nan 8.290 nan 0.000 0.551 82 F N 1.293 121.249 119.950 0.011 0.000 2.411 82 F HA 0.673 5.200 4.527 -0.000 0.000 0.350 82 F C 1.063 176.874 175.800 0.018 0.000 1.114 82 F CA -0.512 57.496 58.000 0.015 0.000 1.135 82 F CB 2.376 41.386 39.000 0.016 0.000 1.120 82 F HN 0.426 nan 8.300 nan 0.000 0.495 83 T N 5.103 119.795 114.554 0.229 0.000 2.809 83 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 83 T C -0.384 174.385 174.700 0.116 0.000 0.992 83 T CA -0.623 61.557 62.100 0.134 0.000 0.957 83 T CB 0.386 69.306 68.868 0.087 0.000 0.942 83 T HN 0.352 nan 8.240 nan 0.000 0.439 84 K N 2.781 123.242 120.400 0.103 0.000 2.352 84 K HA 0.681 5.001 4.320 -0.000 0.000 0.240 84 K C -1.006 175.645 176.600 0.086 0.000 1.017 84 K CA -0.950 55.399 56.287 0.104 0.000 0.851 84 K CB 1.866 34.445 32.500 0.133 0.000 1.261 84 K HN 0.542 nan 8.250 nan 0.000 0.451 85 K N 0.871 121.327 120.400 0.093 0.000 2.897 85 K HA 0.312 4.632 4.320 -0.000 0.000 0.243 85 K C -0.889 175.744 176.600 0.056 0.000 1.189 85 K CA -0.503 55.822 56.287 0.063 0.000 1.032 85 K CB 0.008 32.542 32.500 0.056 0.000 1.302 85 K HN 0.140 nan 8.250 nan 0.000 0.568 86 L N 1.876 123.109 121.223 0.017 0.000 2.461 86 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 86 L C 0.540 177.409 176.870 -0.001 0.000 1.197 86 L CA 0.720 55.542 54.840 -0.029 0.000 0.836 86 L CB 0.278 42.265 42.059 -0.120 0.000 1.105 86 L HN 0.601 nan 8.230 nan 0.000 0.477 87 Q N 2.346 122.150 119.800 0.006 0.000 2.486 87 Q HA 0.889 5.229 4.340 -0.000 0.000 0.274 87 Q C -1.655 174.364 176.000 0.033 0.000 1.076 87 Q CA -1.005 54.812 55.803 0.024 0.000 0.872 87 Q CB 1.737 30.495 28.738 0.033 0.000 1.383 87 Q HN 0.250 nan 8.270 nan 0.000 0.478 88 L N 0.208 121.459 121.223 0.046 0.000 2.596 88 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 88 L C -0.520 176.374 176.870 0.041 0.000 0.962 88 L CA -0.573 54.313 54.840 0.076 0.000 0.891 88 L CB 1.301 43.439 42.059 0.132 0.000 1.248 88 L HN 0.563 nan 8.230 nan 0.000 0.410 89 V N -0.832 119.076 119.914 -0.010 0.000 3.653 89 V HA 0.996 5.116 4.120 -0.000 0.000 0.281 89 V C 0.921 176.838 176.094 -0.294 0.000 1.132 89 V CA -0.517 61.727 62.300 -0.092 0.000 0.915 89 V CB 0.872 32.650 31.823 -0.076 0.000 1.241 89 V HN 1.099 nan 8.190 nan 0.000 0.441 90 G N -0.197 108.377 108.800 -0.377 0.000 2.734 90 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.277 90 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.277 90 G C -0.321 174.210 174.900 -0.614 0.000 1.099 90 G CA -0.086 44.586 45.100 -0.714 0.000 1.218 90 G HN 1.800 nan 8.290 nan 0.000 0.554 91 V N 1.847 121.605 119.914 -0.261 0.000 2.703 91 V HA 0.317 4.437 4.120 -0.000 0.000 0.300 91 V C 1.608 177.685 176.094 -0.028 0.000 1.063 91 V CA 2.932 65.168 62.300 -0.106 0.000 1.240 91 V CB 0.298 32.082 31.823 -0.064 0.000 0.845 91 V HN 2.583 nan 8.190 nan 0.000 0.476 92 G N 4.500 113.359 108.800 0.098 0.000 2.227 92 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.168 92 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.168 92 G C -0.411 174.736 174.900 0.412 0.000 1.006 92 G CA 0.013 45.247 45.100 0.224 0.000 0.684 92 G HN 0.873 nan 8.290 nan 0.000 0.489 93 Y N 1.974 122.263 120.300 -0.018 0.000 2.328 93 Y HA 0.849 5.399 4.550 -0.000 0.000 0.337 93 Y C 0.791 176.695 175.900 0.007 0.000 0.966 93 Y CA -1.533 56.563 58.100 -0.007 0.000 1.136 93 Y CB 1.064 39.520 38.460 -0.006 0.000 1.170 93 Y HN 0.151 nan 8.280 nan 0.000 0.470 94 R N 1.398 121.979 120.500 0.135 0.000 2.947 94 R HA 0.964 5.304 4.340 -0.000 0.000 0.253 94 R C -1.100 175.235 176.300 0.058 0.000 1.208 94 R CA -1.392 54.758 56.100 0.084 0.000 1.012 94 R CB 1.402 31.739 30.300 0.061 0.000 1.267 94 R HN 0.615 nan 8.270 nan 0.000 0.473 95 A N -0.194 122.651 122.820 0.042 0.000 2.527 95 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 95 A C -1.570 176.026 177.584 0.020 0.000 1.117 95 A CA -0.173 51.881 52.037 0.028 0.000 0.723 95 A CB 2.129 21.143 19.000 0.024 0.000 1.313 95 A HN 0.848 nan 8.150 nan 0.000 0.411 96 A N -0.473 122.355 122.820 0.012 0.000 2.577 96 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 96 A C -1.207 176.377 177.584 0.001 0.000 1.060 96 A CA -0.172 51.870 52.037 0.009 0.000 0.697 96 A CB 0.937 19.944 19.000 0.012 0.000 1.281 96 A HN 1.549 nan 8.150 nan 0.000 0.402 97 V N 2.350 122.263 119.914 -0.001 0.000 2.727 97 V HA 0.221 4.341 4.120 -0.000 0.000 0.336 97 V C 0.679 176.768 176.094 -0.008 0.000 1.228 97 V CA -0.165 62.130 62.300 -0.007 0.000 1.270 97 V CB 0.388 32.207 31.823 -0.006 0.000 1.486 97 V HN 0.826 nan 8.190 nan 0.000 0.638 98 K N 2.521 122.917 120.400 -0.007 0.000 1.981 98 K HA 0.328 4.648 4.320 -0.000 0.000 0.220 98 K C 1.178 177.771 176.600 -0.012 0.000 1.176 98 K CA 1.116 57.399 56.287 -0.007 0.000 1.181 98 K CB -0.758 31.740 32.500 -0.004 0.000 1.218 98 K HN 0.713 nan 8.250 nan 0.000 0.260 99 G N 3.209 112.001 108.800 -0.013 0.000 2.527 99 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.262 99 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.262 99 G C 0.547 175.432 174.900 -0.025 0.000 1.153 99 G CA 0.318 45.408 45.100 -0.017 0.000 0.954 99 G HN 0.629 nan 8.290 nan 0.000 0.552 100 N N 0.014 118.694 118.700 -0.033 0.000 2.368 100 N HA 0.238 4.978 4.740 -0.000 0.000 0.178 100 N C 1.191 176.661 175.510 -0.068 0.000 1.021 100 N CA 0.870 53.889 53.050 -0.051 0.000 0.875 100 N CB 0.452 38.906 38.487 -0.055 0.000 1.020 100 N HN 0.974 nan 8.380 nan 0.000 0.433 101 V N 1.331 121.213 119.914 -0.054 0.000 2.390 101 V HA 0.245 4.365 4.120 -0.000 0.000 0.260 101 V C 0.173 176.246 176.094 -0.035 0.000 1.043 101 V CA -0.308 61.961 62.300 -0.051 0.000 1.047 101 V CB -0.627 31.179 31.823 -0.029 0.000 1.066 101 V HN 0.112 nan 8.190 nan 0.000 0.481 102 I N 5.182 125.725 120.570 -0.046 0.000 2.496 102 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 102 I C 0.573 176.686 176.117 -0.006 0.000 1.080 102 I CA 0.131 61.414 61.300 -0.028 0.000 1.404 102 I CB 0.486 38.461 38.000 -0.042 0.000 1.403 102 I HN 0.678 nan 8.210 nan 0.000 0.539 103 N N 8.165 126.867 118.700 0.004 0.000 2.406 103 N HA 0.157 4.897 4.740 -0.000 0.000 0.251 103 N C -0.799 174.729 175.510 0.029 0.000 1.069 103 N CA -0.346 52.717 53.050 0.022 0.000 0.947 103 N CB 1.265 39.764 38.487 0.021 0.000 1.111 103 N HN 0.412 nan 8.380 nan 0.000 0.497 104 L N 2.724 123.977 121.223 0.050 0.000 2.389 104 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 104 L C 0.328 177.240 176.870 0.070 0.000 1.167 104 L CA 0.069 54.948 54.840 0.065 0.000 1.045 104 L CB -0.614 41.514 42.059 0.116 0.000 1.351 104 L HN 0.278 nan 8.230 nan 0.000 0.419 105 S N 3.675 119.399 115.700 0.041 0.000 4.139 105 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 105 S C 1.510 176.083 174.600 -0.045 0.000 1.390 105 S CA -0.234 57.976 58.200 0.016 0.000 0.885 105 S CB 0.292 63.506 63.200 0.023 0.000 1.560 105 S HN 0.492 nan 8.310 nan 0.000 0.449 106 L N 0.946 122.112 121.223 -0.095 0.000 2.189 106 L HA 0.327 4.667 4.340 -0.000 0.000 0.199 106 L C 1.694 178.002 176.870 -0.937 0.000 1.074 106 L CA 0.584 55.215 54.840 -0.349 0.000 0.783 106 L CB 0.030 42.059 42.059 -0.049 0.000 0.955 106 L HN 0.690 nan 8.230 nan 0.000 0.460 107 G N -2.140 106.270 108.800 -0.650 0.000 3.584 107 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.223 107 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.223 107 G C -0.377 174.082 174.900 -0.735 0.000 0.932 107 G CA -0.588 44.063 45.100 -0.748 0.000 1.111 107 G HN 0.062 nan 8.290 nan 0.000 0.689 108 F N 1.165 121.020 119.950 -0.159 0.000 3.103 108 F HA 0.626 5.153 4.527 -0.000 0.000 0.165 108 F C 2.047 177.778 175.800 -0.115 0.000 1.556 108 F CA 0.302 58.233 58.000 -0.114 0.000 0.907 108 F CB -0.666 38.273 39.000 -0.102 0.000 1.988 108 F HN 0.092 nan 8.300 nan 0.000 0.364 109 S N -0.388 115.402 115.700 0.151 0.000 2.081 109 S HA 0.001 4.471 4.470 -0.000 0.000 0.167 109 S C -0.268 174.264 174.600 -0.113 0.000 1.409 109 S CA 0.041 58.222 58.200 -0.031 0.000 2.079 109 S CB -0.916 62.283 63.200 -0.000 0.000 0.384 109 S HN 0.382 nan 8.310 nan 0.000 0.360 110 H N 2.631 121.727 119.070 0.044 0.000 2.690 110 H HA 0.473 5.029 4.556 -0.000 0.000 0.314 110 H C -2.212 173.149 175.328 0.054 0.000 1.069 110 H CA -1.423 54.648 56.048 0.038 0.000 1.436 110 H CB -0.076 29.702 29.762 0.026 0.000 1.462 110 H HN 0.366 nan 8.280 nan 0.000 0.511 111 P HA -0.146 nan 4.420 nan 0.000 0.272 111 P C -0.478 176.908 177.300 0.142 0.000 1.210 111 P CA 0.169 63.351 63.100 0.137 0.000 0.789 111 P CB 0.550 32.310 31.700 0.101 0.000 0.849 112 V N 0.223 120.234 119.914 0.163 0.000 3.096 112 V HA 0.403 4.523 4.120 -0.000 0.000 0.319 112 V C -0.193 175.983 176.094 0.137 0.000 1.082 112 V CA -0.461 61.952 62.300 0.188 0.000 1.022 112 V CB 1.529 33.584 31.823 0.387 0.000 1.103 112 V HN 0.387 nan 8.190 nan 0.000 0.455 113 D N 0.327 120.809 120.400 0.136 0.000 2.438 113 D HA 0.213 4.853 4.640 -0.000 0.000 0.257 113 D C -0.665 175.707 176.300 0.120 0.000 1.148 113 D CA -0.305 53.747 54.000 0.087 0.000 0.902 113 D CB 0.546 41.380 40.800 0.057 0.000 1.062 113 D HN 0.662 nan 8.370 nan 0.000 0.518 114 H N 1.949 120.977 119.070 -0.070 0.000 3.118 114 H HA 0.029 4.585 4.556 -0.000 0.000 0.266 114 H C 0.114 175.399 175.328 -0.071 0.000 1.465 114 H CA -0.115 55.864 56.048 -0.115 0.000 1.460 114 H CB 0.132 29.679 29.762 -0.358 0.000 1.661 114 H HN 0.200 nan 8.280 nan 0.000 0.516 115 Q N 5.807 125.530 119.800 -0.129 0.000 2.337 115 Q HA 0.064 4.404 4.340 -0.000 0.000 0.255 115 Q C -0.672 175.125 176.000 -0.339 0.000 1.205 115 Q CA -0.609 55.088 55.803 -0.178 0.000 0.902 115 Q CB -0.247 28.449 28.738 -0.071 0.000 1.433 115 Q HN 0.661 nan 8.270 nan 0.000 0.471 116 L N 3.753 124.725 121.223 -0.418 0.000 2.331 116 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 116 L C -2.384 174.375 176.870 -0.185 0.000 1.106 116 L CA -1.780 52.810 54.840 -0.417 0.000 0.824 116 L CB 0.005 41.851 42.059 -0.355 0.000 1.142 116 L HN 0.337 nan 8.230 nan 0.000 0.443 117 P HA 0.097 nan 4.420 nan 0.000 0.267 117 P C 0.160 177.432 177.300 -0.046 0.000 1.201 117 P CA 0.260 63.324 63.100 -0.060 0.000 0.775 117 P CB 0.488 32.172 31.700 -0.028 0.000 0.854 118 A N 2.707 125.509 122.820 -0.030 0.000 3.155 118 A HA 0.328 4.648 4.320 -0.000 0.000 0.161 118 A C 2.014 179.594 177.584 -0.007 0.000 1.282 118 A CA 1.143 53.168 52.037 -0.020 0.000 1.112 118 A CB -1.658 17.334 19.000 -0.014 0.000 1.427 118 A HN 0.773 nan 8.150 nan 0.000 0.696 119 G N -1.954 106.847 108.800 0.002 0.000 2.448 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 119 G C 0.266 175.179 174.900 0.023 0.000 0.997 119 G CA 1.198 46.306 45.100 0.014 0.000 0.635 119 G HN 1.119 nan 8.290 nan 0.000 0.556 120 I N -0.511 120.068 120.570 0.015 0.000 2.731 120 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 120 I C -0.625 175.494 176.117 0.003 0.000 1.399 120 I CA -0.659 60.655 61.300 0.023 0.000 1.048 120 I CB 2.427 40.450 38.000 0.039 0.000 1.345 120 I HN 0.041 nan 8.210 nan 0.000 0.425 121 T N 3.202 117.758 114.554 0.003 0.000 2.865 121 T HA 0.888 5.238 4.350 -0.000 0.000 0.294 121 T C -0.596 174.102 174.700 -0.003 0.000 1.119 121 T CA -0.544 61.549 62.100 -0.011 0.000 1.007 121 T CB 2.482 71.341 68.868 -0.015 0.000 1.225 121 T HN 0.750 nan 8.240 nan 0.000 0.515 122 A N 1.049 123.863 122.820 -0.010 0.000 2.504 122 A HA 0.966 5.286 4.320 -0.000 0.000 0.285 122 A C -1.611 175.970 177.584 -0.005 0.000 1.261 122 A CA -0.806 51.230 52.037 -0.003 0.000 0.741 122 A CB 1.535 20.533 19.000 -0.003 0.000 1.327 122 A HN 0.889 nan 8.150 nan 0.000 0.441 123 E N -1.073 119.126 120.200 -0.000 0.000 2.481 123 E HA 0.386 4.736 4.350 -0.000 0.000 0.301 123 E C -1.003 175.600 176.600 0.004 0.000 0.948 123 E CA -0.728 55.672 56.400 0.000 0.000 0.804 123 E CB 0.429 30.129 29.700 0.001 0.000 1.265 123 E HN 1.217 nan 8.360 nan 0.000 0.406 124 C N 2.943 122.246 119.300 0.004 0.000 2.373 124 C HA 0.540 5.000 4.460 -0.000 0.000 0.354 124 C C -0.895 174.101 174.990 0.010 0.000 1.249 124 C CA -1.116 57.907 59.018 0.008 0.000 1.784 124 C CB 0.040 27.785 27.740 0.008 0.000 2.408 124 C HN 0.688 nan 8.230 nan 0.000 0.542 125 P HA -0.023 nan 4.420 nan 0.000 0.239 125 P C 0.559 177.867 177.300 0.013 0.000 1.302 125 P CA 0.737 63.844 63.100 0.012 0.000 0.676 125 P CB -0.583 31.125 31.700 0.014 0.000 1.093 126 T N 0.555 115.117 114.554 0.014 0.000 2.849 126 T HA -0.064 4.286 4.350 -0.000 0.000 0.289 126 T C 0.815 175.525 174.700 0.017 0.000 1.010 126 T CA -0.122 61.987 62.100 0.015 0.000 1.161 126 T CB -0.729 68.148 68.868 0.015 0.000 0.989 126 T HN 0.327 nan 8.240 nan 0.000 0.523 127 Q N 3.524 123.335 119.800 0.018 0.000 2.912 127 Q HA 0.138 4.478 4.340 -0.000 0.000 0.231 127 Q C 0.024 176.042 176.000 0.029 0.000 1.304 127 Q CA -0.005 55.811 55.803 0.023 0.000 0.894 127 Q CB -0.566 28.185 28.738 0.023 0.000 1.757 127 Q HN 0.750 nan 8.270 nan 0.000 0.521 128 T N -0.921 113.649 114.554 0.028 0.000 3.416 128 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 128 T C -0.566 174.151 174.700 0.029 0.000 0.874 128 T CA -0.253 61.866 62.100 0.032 0.000 0.901 128 T CB 0.513 69.397 68.868 0.026 0.000 1.215 128 T HN 0.582 nan 8.240 nan 0.000 0.677 129 E N 0.959 121.174 120.200 0.024 0.000 2.367 129 E HA 0.604 4.954 4.350 -0.000 0.000 0.273 129 E C -1.729 174.880 176.600 0.015 0.000 0.903 129 E CA -0.875 55.538 56.400 0.021 0.000 0.764 129 E CB 1.416 31.129 29.700 0.021 0.000 1.252 129 E HN -0.017 nan 8.360 nan 0.000 0.446 130 I N 4.266 124.843 120.570 0.012 0.000 2.583 130 I HA 0.174 4.344 4.170 -0.000 0.000 0.276 130 I C -0.407 175.718 176.117 0.014 0.000 1.089 130 I CA -0.602 60.701 61.300 0.006 0.000 1.103 130 I CB 1.109 39.105 38.000 -0.007 0.000 1.209 130 I HN 0.363 nan 8.210 nan 0.000 0.484 131 V N 8.092 128.017 119.914 0.019 0.000 2.546 131 V HA 0.599 4.719 4.120 -0.000 0.000 0.284 131 V C -0.271 175.839 176.094 0.027 0.000 1.050 131 V CA -0.095 62.222 62.300 0.028 0.000 0.981 131 V CB 1.578 33.418 31.823 0.027 0.000 0.990 131 V HN 0.554 nan 8.190 nan 0.000 0.474 132 L N 4.278 125.525 121.223 0.040 0.000 2.301 132 L HA 0.863 5.203 4.340 -0.000 0.000 0.264 132 L C -0.624 176.279 176.870 0.056 0.000 1.016 132 L CA -1.007 53.858 54.840 0.042 0.000 0.821 132 L CB 1.938 44.026 42.059 0.048 0.000 1.346 132 L HN 0.784 nan 8.230 nan 0.000 0.429 133 K N -0.259 120.173 120.400 0.053 0.000 2.523 133 K HA 0.896 5.216 4.320 -0.000 0.000 0.257 133 K C -0.920 175.724 176.600 0.072 0.000 0.932 133 K CA -0.756 55.573 56.287 0.069 0.000 0.812 133 K CB 2.276 34.800 32.500 0.040 0.000 1.326 133 K HN 0.907 nan 8.250 nan 0.000 0.433 134 G N 0.028 108.897 108.800 0.115 0.000 2.788 134 G HA2 0.621 4.580 3.960 -0.000 0.000 0.293 134 G HA3 0.621 4.580 3.960 -0.000 0.000 0.293 134 G C -0.387 174.595 174.900 0.137 0.000 1.392 134 G CA -0.387 44.784 45.100 0.118 0.000 0.810 134 G HN 0.613 nan 8.290 nan 0.000 0.508 135 A N -0.923 121.976 122.820 0.132 0.000 1.941 135 A HA 0.400 4.720 4.320 -0.000 0.000 0.214 135 A C 0.839 178.573 177.584 0.251 0.000 1.368 135 A CA 0.922 53.027 52.037 0.114 0.000 0.651 135 A CB -0.468 18.570 19.000 0.063 0.000 1.064 135 A HN 0.499 nan 8.150 nan 0.000 0.492 136 D N -0.648 119.871 120.400 0.198 0.000 2.382 136 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 136 D C 0.902 177.299 176.300 0.161 0.000 1.120 136 D CA 0.014 54.124 54.000 0.184 0.000 0.890 136 D CB 1.547 42.401 40.800 0.089 0.000 1.201 136 D HN 0.129 nan 8.370 nan 0.000 0.433 137 K N 2.008 122.420 120.400 0.019 0.000 2.032 137 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 137 K C 1.846 178.306 176.600 -0.233 0.000 1.048 137 K CA 2.094 58.131 56.287 -0.416 0.000 0.927 137 K CB -0.010 32.261 32.500 -0.382 0.000 0.712 137 K HN 0.491 nan 8.250 nan 0.000 0.441 138 Q N -0.864 118.880 119.800 -0.093 0.000 2.250 138 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 138 Q C 1.593 177.586 176.000 -0.011 0.000 0.941 138 Q CA 0.986 56.757 55.803 -0.053 0.000 0.872 138 Q CB -0.304 28.415 28.738 -0.030 0.000 0.965 138 Q HN 0.045 nan 8.270 nan 0.000 0.480 139 V N 1.170 121.091 119.914 0.011 0.000 2.828 139 V HA -0.225 3.895 4.120 -0.000 0.000 0.260 139 V C 2.054 178.169 176.094 0.035 0.000 1.101 139 V CA 1.057 63.375 62.300 0.030 0.000 1.123 139 V CB -0.679 31.168 31.823 0.041 0.000 0.704 139 V HN 0.408 nan 8.190 nan 0.000 0.493 140 I N 0.722 121.306 120.570 0.024 0.000 2.102 140 I HA -0.106 4.064 4.170 -0.000 0.000 0.228 140 I C 2.785 178.926 176.117 0.040 0.000 1.057 140 I CA 1.900 63.219 61.300 0.032 0.000 1.334 140 I CB -2.006 35.997 38.000 0.005 0.000 1.096 140 I HN 0.352 nan 8.210 nan 0.000 0.396 141 G N 1.402 110.217 108.800 0.025 0.000 2.869 141 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.240 141 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.240 141 G C 1.461 176.399 174.900 0.063 0.000 1.143 141 G CA 2.174 47.304 45.100 0.049 0.000 0.749 141 G HN 0.698 nan 8.290 nan 0.000 0.646 142 Q N -0.517 119.311 119.800 0.048 0.000 2.182 142 Q HA -0.141 4.199 4.340 -0.000 0.000 0.213 142 Q C 2.240 178.280 176.000 0.067 0.000 1.000 142 Q CA 2.794 58.630 55.803 0.055 0.000 0.889 142 Q CB -0.625 28.146 28.738 0.055 0.000 0.932 142 Q HN 0.484 nan 8.270 nan 0.000 0.415 143 V N -0.572 119.387 119.914 0.075 0.000 3.643 143 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 143 V C 1.865 177.977 176.094 0.031 0.000 1.351 143 V CA 0.695 63.044 62.300 0.081 0.000 1.073 143 V CB 0.181 32.084 31.823 0.134 0.000 0.863 143 V HN 0.534 nan 8.190 nan 0.000 0.436 144 A N 0.056 122.912 122.820 0.059 0.000 2.076 144 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 144 A C 2.049 179.608 177.584 -0.041 0.000 1.160 144 A CA 2.317 54.409 52.037 0.092 0.000 0.653 144 A CB -0.226 18.911 19.000 0.229 0.000 0.801 144 A HN 0.858 nan 8.150 nan 0.000 0.455 145 A N -2.366 120.453 122.820 -0.002 0.000 2.027 145 A HA 0.162 4.482 4.320 -0.000 0.000 0.196 145 A C 1.534 179.093 177.584 -0.041 0.000 1.573 145 A CA 0.872 52.881 52.037 -0.046 0.000 1.097 145 A CB -0.105 18.974 19.000 0.132 0.000 1.196 145 A HN 0.273 nan 8.150 nan 0.000 0.462 146 D N 0.531 120.921 120.400 -0.016 0.000 2.254 146 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 146 D C 1.541 177.793 176.300 -0.079 0.000 0.998 146 D CA 1.508 55.485 54.000 -0.038 0.000 0.885 146 D CB 0.102 40.874 40.800 -0.045 0.000 0.915 146 D HN 0.514 nan 8.370 nan 0.000 0.460 147 L N -0.176 120.973 121.223 -0.123 0.000 2.286 147 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 147 L C 2.595 179.419 176.870 -0.077 0.000 1.068 147 L CA 0.281 55.026 54.840 -0.157 0.000 0.811 147 L CB -0.362 41.595 42.059 -0.170 0.000 0.989 147 L HN -0.112 nan 8.230 nan 0.000 0.467 148 R N 1.363 121.768 120.500 -0.158 0.000 2.261 148 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 148 R C 1.765 178.062 176.300 -0.006 0.000 1.141 148 R CA 1.401 57.417 56.100 -0.140 0.000 1.001 148 R CB -0.320 29.805 30.300 -0.292 0.000 0.866 148 R HN 0.298 nan 8.270 nan 0.000 0.468 149 A N -0.248 122.586 122.820 0.022 0.000 2.095 149 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 149 A C 1.116 178.743 177.584 0.072 0.000 1.162 149 A CA -0.087 51.978 52.037 0.048 0.000 0.753 149 A CB -0.309 18.709 19.000 0.030 0.000 0.840 149 A HN 0.392 nan 8.150 nan 0.000 0.468 150 Y N -0.082 120.158 120.300 -0.100 0.000 2.651 150 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 150 Y C 1.136 177.000 175.900 -0.060 0.000 1.151 150 Y CA 1.393 59.421 58.100 -0.119 0.000 1.362 150 Y CB -0.078 38.320 38.460 -0.105 0.000 0.973 150 Y HN 0.350 nan 8.280 nan 0.000 0.561 151 R N 0.179 120.769 120.500 0.149 0.000 2.335 151 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 151 R C -0.823 175.589 176.300 0.187 0.000 1.084 151 R CA -0.335 55.906 56.100 0.234 0.000 0.749 151 R CB -0.005 30.590 30.300 0.490 0.000 1.436 151 R HN 0.151 nan 8.270 nan 0.000 0.314 152 R N 1.758 122.332 120.500 0.123 0.000 2.777 152 R HA -0.063 4.277 4.340 -0.000 0.000 0.268 152 R C -2.027 174.342 176.300 0.114 0.000 0.979 152 R CA -0.658 55.502 56.100 0.100 0.000 1.117 152 R CB 0.043 30.391 30.300 0.080 0.000 0.985 152 R HN 0.212 nan 8.270 nan 0.000 0.442 153 P HA -0.002 nan 4.420 nan 0.000 0.249 153 P C -0.949 176.401 177.300 0.083 0.000 1.737 153 P CA 0.019 63.171 63.100 0.087 0.000 1.128 153 P CB -0.269 31.480 31.700 0.082 0.000 1.942 154 E N 3.400 123.661 120.200 0.101 0.000 2.452 154 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 154 E C -2.042 174.623 176.600 0.108 0.000 0.987 154 E CA -1.513 54.957 56.400 0.116 0.000 0.926 154 E CB -0.459 29.324 29.700 0.138 0.000 0.934 154 E HN 0.241 nan 8.360 nan 0.000 0.452 155 P HA -0.045 nan 4.420 nan 0.000 0.293 155 P C -0.389 176.972 177.300 0.102 0.000 1.285 155 P CA -0.000 63.088 63.100 -0.020 0.000 0.775 155 P CB 0.016 31.569 31.700 -0.246 0.000 1.351 156 Y N -3.182 117.119 120.300 0.001 0.000 2.852 156 Y HA -0.386 4.164 4.550 -0.000 0.000 0.469 156 Y C 2.215 178.107 175.900 -0.013 0.000 1.168 156 Y CA 1.778 59.875 58.100 -0.005 0.000 2.632 156 Y CB -2.036 36.421 38.460 -0.005 0.000 1.196 156 Y HN 0.202 nan 8.280 nan 0.000 0.624 157 K N 1.223 121.730 120.400 0.179 0.000 2.113 157 K HA -0.037 4.282 4.320 -0.000 0.000 0.208 157 K C 1.948 178.563 176.600 0.025 0.000 1.047 157 K CA 1.664 57.988 56.287 0.063 0.000 0.928 157 K CB -0.882 31.628 32.500 0.016 0.000 0.716 157 K HN 1.054 nan 8.250 nan 0.000 0.446 158 G N 0.916 109.736 108.800 0.034 0.000 2.232 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 158 G C -0.231 174.664 174.900 -0.008 0.000 0.996 158 G CA 0.109 45.216 45.100 0.011 0.000 0.626 158 G HN 0.298 nan 8.290 nan 0.000 0.509 159 K N 1.624 121.996 120.400 -0.046 0.000 2.075 159 K HA 0.292 4.612 4.320 -0.000 0.000 0.246 159 K C 0.766 177.333 176.600 -0.055 0.000 1.293 159 K CA 0.818 57.023 56.287 -0.137 0.000 1.342 159 K CB -0.693 31.685 32.500 -0.203 0.000 0.820 159 K HN 0.841 nan 8.250 nan 0.000 0.436 160 G N 0.025 108.817 108.800 -0.013 0.000 2.623 160 G HA2 0.316 4.276 3.960 -0.000 0.000 0.290 160 G HA3 0.316 4.276 3.960 -0.000 0.000 0.290 160 G C -1.699 173.254 174.900 0.088 0.000 1.437 160 G CA -0.745 44.405 45.100 0.082 0.000 0.798 160 G HN 0.211 nan 8.290 nan 0.000 0.488 161 V N 1.494 121.473 119.914 0.108 0.000 2.294 161 V HA 0.771 4.891 4.120 -0.000 0.000 0.272 161 V C 0.198 176.291 176.094 -0.001 0.000 1.027 161 V CA -0.615 61.722 62.300 0.062 0.000 0.823 161 V CB 0.240 32.108 31.823 0.075 0.000 1.030 161 V HN 0.945 nan 8.190 nan 0.000 0.457 162 R N 5.189 125.691 120.500 0.003 0.000 2.795 162 R HA 0.484 4.824 4.340 -0.000 0.000 0.275 162 R C -1.223 175.105 176.300 0.048 0.000 0.981 162 R CA -0.762 55.347 56.100 0.015 0.000 0.917 162 R CB 1.278 31.667 30.300 0.149 0.000 1.202 162 R HN 0.558 nan 8.270 nan 0.000 0.469 163 Y N 0.698 121.012 120.300 0.024 0.000 2.757 163 Y HA 0.010 4.560 4.550 -0.000 0.000 0.344 163 Y C 1.720 177.630 175.900 0.017 0.000 1.263 163 Y CA 0.075 58.187 58.100 0.019 0.000 1.493 163 Y CB 0.254 38.722 38.460 0.013 0.000 1.342 163 Y HN 0.805 nan 8.280 nan 0.000 0.627 164 A N 1.028 123.951 122.820 0.172 0.000 2.067 164 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 164 A C 1.577 179.211 177.584 0.083 0.000 1.158 164 A CA 1.476 53.574 52.037 0.101 0.000 0.661 164 A CB -0.668 18.375 19.000 0.071 0.000 0.801 164 A HN 0.942 nan 8.150 nan 0.000 0.452 165 D N 0.125 120.579 120.400 0.090 0.000 2.003 165 D HA -0.140 4.500 4.640 -0.000 0.000 0.251 165 D C 0.353 176.669 176.300 0.026 0.000 1.063 165 D CA 1.026 55.044 54.000 0.030 0.000 0.968 165 D CB -0.391 40.394 40.800 -0.025 0.000 1.349 165 D HN 0.414 nan 8.370 nan 0.000 0.514 166 E N -1.396 118.802 120.200 -0.003 0.000 2.141 166 E HA -0.179 4.171 4.350 -0.000 0.000 0.377 166 E C 1.255 177.862 176.600 0.012 0.000 0.374 166 E CA 0.278 56.685 56.400 0.011 0.000 1.356 166 E CB 0.297 30.073 29.700 0.127 0.000 0.341 166 E HN 0.214 nan 8.360 nan 0.000 0.369 167 V N 3.872 123.781 119.914 -0.008 0.000 2.221 167 V HA -0.147 3.973 4.120 -0.000 0.000 0.242 167 V C 1.540 177.636 176.094 0.003 0.000 1.041 167 V CA 1.412 63.707 62.300 -0.007 0.000 0.995 167 V CB -0.330 31.482 31.823 -0.018 0.000 0.635 167 V HN 0.621 nan 8.190 nan 0.000 0.448 168 V N 1.980 121.898 119.914 0.006 0.000 2.872 168 V HA -0.086 4.034 4.120 -0.000 0.000 0.302 168 V C 1.265 177.362 176.094 0.005 0.000 1.166 168 V CA 1.617 63.918 62.300 0.002 0.000 1.298 168 V CB 0.759 32.587 31.823 0.009 0.000 0.894 168 V HN 0.854 nan 8.190 nan 0.000 0.509 169 R N 3.119 123.613 120.500 -0.009 0.000 4.126 169 R HA 0.288 4.628 4.340 -0.000 0.000 0.128 169 R C 0.513 176.801 176.300 -0.020 0.000 0.687 169 R CA 0.488 56.582 56.100 -0.009 0.000 1.049 169 R CB -0.319 29.975 30.300 -0.010 0.000 1.559 169 R HN 0.695 nan 8.270 nan 0.000 0.455 170 T N -0.694 113.837 114.554 -0.039 0.000 2.910 170 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 170 T C -0.242 174.387 174.700 -0.118 0.000 1.050 170 T CA -0.945 61.123 62.100 -0.054 0.000 1.011 170 T CB 2.151 70.994 68.868 -0.040 0.000 1.195 170 T HN 0.390 nan 8.240 nan 0.000 0.540 171 K N 0.175 120.476 120.400 -0.165 0.000 2.386 171 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 171 K C -0.122 176.328 176.600 -0.250 0.000 1.055 171 K CA -0.615 55.450 56.287 -0.370 0.000 0.930 171 K CB 0.243 32.471 32.500 -0.452 0.000 1.230 171 K HN 0.553 nan 8.250 nan 0.000 0.507 172 E N -0.298 119.725 120.200 -0.295 0.000 3.582 172 E HA 0.352 4.702 4.350 -0.000 0.000 0.217 172 E C -1.327 175.229 176.600 -0.072 0.000 1.092 172 E CA 0.366 56.680 56.400 -0.143 0.000 1.365 172 E CB 0.343 29.969 29.700 -0.123 0.000 1.278 172 E HN 0.882 nan 8.360 nan 0.000 0.439 173 A N 0.733 123.534 122.820 -0.033 0.000 6.581 173 A HA -0.183 4.137 4.320 -0.000 0.000 0.228 173 A C -0.013 177.649 177.584 0.131 0.000 2.346 173 A CA 0.360 52.421 52.037 0.039 0.000 0.681 173 A CB -0.489 18.526 19.000 0.025 0.000 0.930 173 A HN 0.208 nan 8.150 nan 0.000 0.360 174 K N -0.159 120.311 120.400 0.116 0.000 3.123 174 K HA 0.340 4.660 4.320 -0.000 0.000 0.209 174 K C 0.153 176.796 176.600 0.072 0.000 1.132 174 K CA 0.255 56.621 56.287 0.131 0.000 0.992 174 K CB 0.241 32.801 32.500 0.100 0.000 0.773 174 K HN 0.699 nan 8.250 nan 0.000 0.458 175 K N 1.121 121.559 120.400 0.062 0.000 2.542 175 K HA -0.049 4.271 4.320 -0.000 0.000 0.276 175 K C -0.291 176.329 176.600 0.034 0.000 0.963 175 K CA 0.836 57.146 56.287 0.039 0.000 0.975 175 K CB 0.468 32.987 32.500 0.032 0.000 0.901 175 K HN 0.040 nan 8.250 nan 0.000 0.506 176 K N 0.000 120.413 120.400 0.022 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.296 56.287 0.015 0.000 0.838 176 K CB 0.000 32.506 32.500 0.010 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543