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 3og0_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 0.000 174.683 174.600 0.139 0.000 1.055 1 S CA 0.000 58.373 58.200 0.289 0.000 1.107 1 S CB 0.000 63.443 63.200 0.405 0.000 0.593 2 R N -0.730 119.832 120.500 0.102 0.000 4.010 2 R HA -0.197 4.143 4.340 -0.000 0.000 0.409 2 R C 0.761 177.100 176.300 0.065 0.000 1.120 2 R CA 2.058 58.189 56.100 0.051 0.000 1.244 2 R CB -2.389 27.920 30.300 0.015 0.000 1.799 2 R HN 1.254 nan 8.270 nan 0.000 0.559 3 V N -6.220 113.752 119.914 0.098 0.000 3.283 3 V HA 0.450 4.570 4.120 -0.000 0.000 0.265 3 V C 1.408 177.572 176.094 0.116 0.000 1.672 3 V CA 0.703 63.056 62.300 0.090 0.000 1.020 3 V CB 0.235 32.107 31.823 0.082 0.000 0.854 3 V HN 0.158 nan 8.190 nan 0.000 0.408 4 A N 0.873 123.790 122.820 0.161 0.000 2.248 4 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 4 A C 1.911 179.568 177.584 0.122 0.000 1.174 4 A CA 1.116 53.266 52.037 0.189 0.000 0.750 4 A CB -0.384 18.760 19.000 0.241 0.000 0.780 4 A HN 0.433 nan 8.150 nan 0.000 0.478 5 K N 0.115 120.570 120.400 0.091 0.000 2.242 5 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 5 K C 0.995 177.580 176.600 -0.024 0.000 1.050 5 K CA 0.774 57.082 56.287 0.035 0.000 0.981 5 K CB -0.800 31.733 32.500 0.055 0.000 0.795 5 K HN 0.364 nan 8.250 nan 0.000 0.477 6 A N 3.855 126.675 122.820 -0.001 0.000 2.540 6 A HA 0.084 4.404 4.320 -0.000 0.000 0.264 6 A C -1.677 175.858 177.584 -0.080 0.000 1.080 6 A CA -0.662 51.364 52.037 -0.019 0.000 0.776 6 A CB -0.102 18.910 19.000 0.021 0.000 1.011 6 A HN -0.012 nan 8.150 nan 0.000 0.514 7 P HA 0.077 nan 4.420 nan 0.000 0.239 7 P C 0.947 178.146 177.300 -0.168 0.000 1.184 7 P CA 0.990 63.972 63.100 -0.196 0.000 0.760 7 P CB 0.052 31.657 31.700 -0.158 0.000 0.884 8 V N -4.951 114.920 119.914 -0.072 0.000 0.466 8 V HA -0.299 3.821 4.120 -0.000 0.000 0.092 8 V C 0.696 176.787 176.094 -0.006 0.000 2.464 8 V CA 1.176 63.473 62.300 -0.004 0.000 3.676 8 V CB -1.962 29.880 31.823 0.031 0.000 0.954 8 V HN -0.048 nan 8.190 nan 0.000 1.001 9 V N -0.071 119.819 119.914 -0.040 0.000 3.436 9 V HA -0.029 4.091 4.120 -0.000 0.000 0.491 9 V C -0.556 175.544 176.094 0.009 0.000 0.682 9 V CA 1.046 63.329 62.300 -0.027 0.000 2.037 9 V CB -0.278 31.534 31.823 -0.018 0.000 2.477 9 V HN 2.118 nan 8.190 nan 0.000 0.505 10 V N 5.180 125.107 119.914 0.022 0.000 2.777 10 V HA 0.985 5.105 4.120 -0.000 0.000 0.306 10 V C -1.477 174.646 176.094 0.049 0.000 1.112 10 V CA -0.588 61.746 62.300 0.056 0.000 0.917 10 V CB 1.978 33.873 31.823 0.121 0.000 1.018 10 V HN 0.773 nan 8.190 nan 0.000 0.426 11 P HA 0.695 nan 4.420 nan 0.000 0.341 11 P C 0.155 177.471 177.300 0.027 0.000 1.349 11 P CA -0.027 63.087 63.100 0.024 0.000 0.830 11 P CB 0.959 32.666 31.700 0.012 0.000 1.986 12 A N -2.235 120.595 122.820 0.016 0.000 2.280 12 A HA 0.500 4.820 4.320 -0.000 0.000 0.268 12 A C 1.305 178.895 177.584 0.009 0.000 1.111 12 A CA 0.504 52.548 52.037 0.012 0.000 0.814 12 A CB -0.991 18.013 19.000 0.007 0.000 1.093 12 A HN 0.869 nan 8.150 nan 0.000 0.498 13 G N -1.738 107.065 108.800 0.005 0.000 2.779 13 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.230 13 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.230 13 G C 0.949 175.851 174.900 0.003 0.000 1.243 13 G CA 1.035 46.137 45.100 0.002 0.000 0.769 13 G HN 2.400 nan 8.290 nan 0.000 0.516 14 V N -0.062 119.858 119.914 0.010 0.000 2.843 14 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 14 V C 1.155 177.246 176.094 -0.005 0.000 1.120 14 V CA 1.474 63.782 62.300 0.014 0.000 1.254 14 V CB 1.281 33.127 31.823 0.037 0.000 0.901 14 V HN 0.472 nan 8.190 nan 0.000 0.503 15 D N 2.492 122.886 120.400 -0.010 0.000 2.355 15 D HA 0.030 4.670 4.640 -0.000 0.000 0.233 15 D C 0.633 176.893 176.300 -0.067 0.000 0.997 15 D CA 1.368 55.349 54.000 -0.031 0.000 0.920 15 D CB 0.151 40.940 40.800 -0.018 0.000 1.063 15 D HN 0.973 nan 8.370 nan 0.000 0.465 16 V N 0.357 120.246 119.914 -0.043 0.000 5.999 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.275 16 V C -0.461 175.583 176.094 -0.083 0.000 0.606 16 V CA 0.495 62.757 62.300 -0.063 0.000 0.836 16 V CB -1.488 30.218 31.823 -0.195 0.000 0.869 16 V HN 0.314 nan 8.190 nan 0.000 0.497 17 K N 3.279 123.658 120.400 -0.035 0.000 2.507 17 K HA 0.624 4.944 4.320 -0.000 0.000 0.253 17 K C -0.528 176.065 176.600 -0.011 0.000 0.969 17 K CA -0.546 55.722 56.287 -0.031 0.000 0.908 17 K CB 1.522 34.006 32.500 -0.027 0.000 1.127 17 K HN 0.606 nan 8.250 nan 0.000 0.437 18 I N 4.816 125.383 120.570 -0.006 0.000 2.291 18 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 18 I C 0.291 176.407 176.117 -0.003 0.000 1.050 18 I CA -0.041 61.261 61.300 0.004 0.000 1.245 18 I CB 0.504 38.517 38.000 0.022 0.000 1.405 18 I HN 0.753 nan 8.210 nan 0.000 0.478 19 N N 5.079 123.775 118.700 -0.006 0.000 2.142 19 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 19 N C 1.186 176.691 175.510 -0.008 0.000 1.023 19 N CA 1.205 54.251 53.050 -0.008 0.000 0.852 19 N CB 0.191 38.673 38.487 -0.009 0.000 0.998 19 N HN 0.909 nan 8.380 nan 0.000 0.424 20 G N -0.593 108.202 108.800 -0.009 0.000 4.220 20 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.197 20 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.197 20 G C 0.841 175.731 174.900 -0.017 0.000 1.518 20 G CA -0.321 44.772 45.100 -0.012 0.000 0.955 20 G HN 0.057 nan 8.290 nan 0.000 0.353 21 Q N 0.279 120.069 119.800 -0.016 0.000 2.274 21 Q HA 0.363 4.703 4.340 -0.000 0.000 0.198 21 Q C 1.487 177.473 176.000 -0.024 0.000 0.955 21 Q CA 1.053 56.844 55.803 -0.020 0.000 0.859 21 Q CB 0.545 29.275 28.738 -0.014 0.000 0.956 21 Q HN 0.416 nan 8.270 nan 0.000 0.516 22 V N 0.910 120.813 119.914 -0.019 0.000 3.295 22 V HA 0.382 4.502 4.120 -0.000 0.000 0.308 22 V C 0.439 176.521 176.094 -0.020 0.000 1.068 22 V CA -0.281 62.006 62.300 -0.020 0.000 1.062 22 V CB 1.391 33.206 31.823 -0.014 0.000 1.162 22 V HN 0.139 nan 8.190 nan 0.000 0.456 23 I N 0.608 121.166 120.570 -0.020 0.000 2.827 23 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 23 I C -1.004 175.109 176.117 -0.006 0.000 1.235 23 I CA -0.341 60.950 61.300 -0.014 0.000 1.021 23 I CB 2.831 40.815 38.000 -0.026 0.000 1.259 23 I HN 0.826 nan 8.210 nan 0.000 0.427 24 T N 2.372 116.927 114.554 0.001 0.000 3.071 24 T HA 0.642 4.992 4.350 -0.000 0.000 0.311 24 T C -0.991 173.715 174.700 0.011 0.000 1.042 24 T CA -0.500 61.603 62.100 0.005 0.000 1.028 24 T CB 1.594 70.462 68.868 0.000 0.000 1.068 24 T HN 0.168 nan 8.240 nan 0.000 0.451 25 I N 2.992 123.573 120.570 0.019 0.000 2.405 25 I HA 0.404 4.574 4.170 -0.000 0.000 0.280 25 I C 0.079 176.208 176.117 0.019 0.000 1.027 25 I CA -0.782 60.532 61.300 0.025 0.000 1.161 25 I CB 1.571 39.597 38.000 0.044 0.000 1.300 25 I HN 0.545 nan 8.210 nan 0.000 0.463 26 K N 4.588 124.994 120.400 0.010 0.000 2.276 26 K HA 0.684 5.004 4.320 -0.000 0.000 0.283 26 K C 0.038 176.643 176.600 0.008 0.000 1.044 26 K CA -0.012 56.279 56.287 0.008 0.000 0.944 26 K CB 1.163 33.664 32.500 0.001 0.000 1.012 26 K HN 0.763 nan 8.250 nan 0.000 0.472 27 G N 2.462 111.267 108.800 0.008 0.000 3.243 27 G HA2 0.292 4.252 3.960 -0.000 0.000 0.248 27 G HA3 0.292 4.252 3.960 -0.000 0.000 0.248 27 G C -0.401 174.500 174.900 0.002 0.000 1.267 27 G CA -0.514 44.589 45.100 0.005 0.000 0.906 27 G HN 0.531 nan 8.290 nan 0.000 0.592 28 K N -0.431 119.968 120.400 -0.002 0.000 2.358 28 K HA 0.223 4.543 4.320 -0.000 0.000 0.197 28 K C 0.649 177.247 176.600 -0.003 0.000 1.025 28 K CA 0.191 56.476 56.287 -0.003 0.000 1.104 28 K CB 0.584 33.080 32.500 -0.007 0.000 0.855 28 K HN 0.296 nan 8.250 nan 0.000 0.531 29 N N 0.044 118.743 118.700 -0.001 0.000 1.983 29 N HA 0.001 4.741 4.740 -0.000 0.000 0.234 29 N C -0.258 175.260 175.510 0.013 0.000 1.339 29 N CA 0.123 53.174 53.050 0.003 0.000 0.826 29 N CB 1.017 39.502 38.487 -0.004 0.000 1.156 29 N HN 0.089 nan 8.380 nan 0.000 0.468 30 G N 0.881 109.690 108.800 0.015 0.000 2.922 30 G HA2 0.213 4.173 3.960 -0.000 0.000 0.335 30 G HA3 0.213 4.173 3.960 -0.000 0.000 0.335 30 G C -0.783 174.129 174.900 0.020 0.000 1.016 30 G CA -0.346 44.769 45.100 0.026 0.000 1.306 30 G HN 0.259 nan 8.290 nan 0.000 0.465 31 E N 2.414 122.624 120.200 0.016 0.000 1.881 31 E HA 0.245 4.595 4.350 -0.000 0.000 0.264 31 E C -0.232 176.375 176.600 0.012 0.000 1.243 31 E CA -0.498 55.909 56.400 0.011 0.000 0.965 31 E CB -0.089 29.616 29.700 0.009 0.000 1.055 31 E HN 0.371 nan 8.360 nan 0.000 0.412 32 L N 3.243 124.472 121.223 0.011 0.000 3.162 32 L HA -0.195 4.145 4.340 -0.000 0.000 0.673 32 L C 0.003 176.882 176.870 0.014 0.000 1.045 32 L CA 1.308 56.154 54.840 0.010 0.000 1.297 32 L CB -1.883 40.180 42.059 0.006 0.000 1.732 32 L HN 0.563 nan 8.230 nan 0.000 0.855 33 T N 0.936 115.501 114.554 0.018 0.000 3.005 33 T HA 0.620 4.970 4.350 -0.000 0.000 0.323 33 T C 0.609 175.317 174.700 0.014 0.000 1.131 33 T CA -1.134 60.979 62.100 0.022 0.000 0.977 33 T CB 0.637 69.527 68.868 0.037 0.000 1.055 33 T HN 0.372 nan 8.240 nan 0.000 0.562 34 R N 2.352 122.857 120.500 0.007 0.000 2.694 34 R HA 0.532 4.872 4.340 -0.000 0.000 0.268 34 R C -0.038 176.259 176.300 -0.004 0.000 1.061 34 R CA -0.458 55.642 56.100 0.000 0.000 1.133 34 R CB -0.418 29.881 30.300 -0.002 0.000 1.020 34 R HN 0.807 nan 8.270 nan 0.000 0.475 35 T N -0.977 113.570 114.554 -0.012 0.000 3.933 35 T HA 0.291 4.641 4.350 -0.000 0.000 0.357 35 T C -0.617 174.065 174.700 -0.030 0.000 1.077 35 T CA -0.989 61.097 62.100 -0.022 0.000 1.082 35 T CB 0.647 69.499 68.868 -0.028 0.000 1.158 35 T HN 0.154 nan 8.240 nan 0.000 0.472 36 L N 2.917 124.123 121.223 -0.028 0.000 2.399 36 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 36 L C 0.588 177.434 176.870 -0.040 0.000 1.114 36 L CA -0.115 54.708 54.840 -0.029 0.000 0.804 36 L CB 0.466 42.513 42.059 -0.020 0.000 1.146 36 L HN 0.683 nan 8.230 nan 0.000 0.451 37 N N -0.123 118.552 118.700 -0.041 0.000 2.563 37 N HA 0.443 5.183 4.740 -0.000 0.000 0.288 37 N C 0.085 175.578 175.510 -0.029 0.000 1.246 37 N CA -0.433 52.589 53.050 -0.048 0.000 0.946 37 N CB 1.286 39.735 38.487 -0.062 0.000 1.213 37 N HN 0.717 nan 8.380 nan 0.000 0.578 38 D N -1.636 118.749 120.400 -0.025 0.000 2.318 38 D HA 0.245 4.885 4.640 -0.000 0.000 0.294 38 D C -0.710 175.595 176.300 0.009 0.000 1.091 38 D CA 0.016 54.014 54.000 -0.004 0.000 0.883 38 D CB 0.569 41.370 40.800 0.003 0.000 1.545 38 D HN 0.430 nan 8.370 nan 0.000 0.513 39 A N 0.704 123.520 122.820 -0.007 0.000 2.045 39 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 39 A C -0.717 176.838 177.584 -0.047 0.000 1.052 39 A CA -0.163 51.868 52.037 -0.010 0.000 0.961 39 A CB -0.040 18.994 19.000 0.058 0.000 1.350 39 A HN 0.490 nan 8.150 nan 0.000 0.352 40 V N -1.252 118.617 119.914 -0.074 0.000 3.101 40 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 40 V C -0.391 175.650 176.094 -0.088 0.000 1.536 40 V CA -0.545 61.699 62.300 -0.093 0.000 1.004 40 V CB 1.584 33.349 31.823 -0.096 0.000 1.040 40 V HN 0.801 nan 8.190 nan 0.000 0.480 41 E N 0.195 120.357 120.200 -0.063 0.000 3.909 41 E HA 0.421 4.771 4.350 -0.000 0.000 0.236 41 E C -0.849 175.790 176.600 0.066 0.000 1.222 41 E CA -0.227 56.152 56.400 -0.034 0.000 1.205 41 E CB 1.193 30.842 29.700 -0.085 0.000 1.249 41 E HN 0.936 nan 8.360 nan 0.000 0.411 42 V N 2.670 122.641 119.914 0.094 0.000 2.509 42 V HA 0.151 4.271 4.120 -0.000 0.000 0.297 42 V C -0.688 175.546 176.094 0.232 0.000 1.014 42 V CA 0.759 63.219 62.300 0.267 0.000 1.127 42 V CB 0.153 32.049 31.823 0.122 0.000 0.925 42 V HN 0.366 nan 8.190 nan 0.000 0.480 43 K N 5.549 126.106 120.400 0.262 0.000 2.426 43 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 43 K C 0.029 176.670 176.600 0.068 0.000 0.941 43 K CA -0.842 55.505 56.287 0.100 0.000 0.808 43 K CB 1.899 34.403 32.500 0.007 0.000 1.265 43 K HN 0.774 nan 8.250 nan 0.000 0.432 44 H N 1.124 120.185 119.070 -0.015 0.000 3.046 44 H HA 0.136 4.692 4.556 -0.000 0.000 0.262 44 H C 0.832 176.132 175.328 -0.048 0.000 1.044 44 H CA 1.136 57.165 56.048 -0.031 0.000 1.209 44 H CB 0.832 30.599 29.762 0.007 0.000 1.507 44 H HN 0.873 nan 8.280 nan 0.000 0.507 45 A N 1.171 123.983 122.820 -0.013 0.000 1.888 45 A HA -0.367 3.953 4.320 -0.000 0.000 0.344 45 A C 1.130 178.739 177.584 0.042 0.000 1.767 45 A CA 2.518 54.533 52.037 -0.036 0.000 1.063 45 A CB -1.495 17.432 19.000 -0.121 0.000 1.470 45 A HN 0.545 nan 8.150 nan 0.000 0.706 46 D N -4.306 116.104 120.400 0.017 0.000 1.698 46 D HA 0.120 4.760 4.640 -0.000 0.000 0.570 46 D C 0.388 176.775 176.300 0.145 0.000 0.983 46 D CA 0.584 54.667 54.000 0.138 0.000 1.141 46 D CB -0.276 40.556 40.800 0.053 0.000 1.773 46 D HN 0.413 nan 8.370 nan 0.000 0.504 47 N N 0.221 118.877 118.700 -0.073 0.000 2.194 47 N HA 0.129 4.869 4.740 -0.000 0.000 0.231 47 N C 0.456 175.827 175.510 -0.231 0.000 1.247 47 N CA 0.467 53.478 53.050 -0.065 0.000 0.884 47 N CB 1.932 40.408 38.487 -0.018 0.000 1.146 47 N HN 0.335 nan 8.380 nan 0.000 0.516 48 T N -1.960 112.309 114.554 -0.474 0.000 2.061 48 T HA 0.622 4.972 4.350 -0.000 0.000 0.190 48 T C -0.412 173.937 174.700 -0.584 0.000 0.781 48 T CA -0.468 61.392 62.100 -0.401 0.000 1.192 48 T CB 1.038 69.745 68.868 -0.269 0.000 2.891 48 T HN -0.118 nan 8.240 nan 0.000 0.450 49 L N 0.871 121.832 121.223 -0.437 0.000 4.450 49 L HA 0.325 4.665 4.340 -0.000 0.000 0.217 49 L C -1.276 175.174 176.870 -0.699 0.000 1.090 49 L CA 0.105 54.706 54.840 -0.398 0.000 1.395 49 L CB -0.336 41.640 42.059 -0.139 0.000 1.704 49 L HN 0.908 nan 8.230 nan 0.000 0.713 50 T N 2.261 116.408 114.554 -0.679 0.000 2.888 50 T HA 0.846 5.196 4.350 -0.000 0.000 0.284 50 T C -0.397 173.835 174.700 -0.781 0.000 1.017 50 T CA -0.124 61.473 62.100 -0.839 0.000 1.022 50 T CB 1.310 69.954 68.868 -0.372 0.000 1.013 50 T HN 0.194 nan 8.240 nan 0.000 0.465 51 F N -0.267 119.659 119.950 -0.039 0.000 2.661 51 F HA 0.915 5.442 4.527 -0.000 0.000 0.347 51 F C 0.796 176.514 175.800 -0.136 0.000 1.086 51 F CA -1.060 56.897 58.000 -0.071 0.000 1.016 51 F CB 1.186 40.154 39.000 -0.054 0.000 1.368 51 F HN 0.803 nan 8.300 nan 0.000 0.505 52 G N -0.883 107.921 108.800 0.007 0.000 2.687 52 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 52 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 52 G C -3.253 171.453 174.900 -0.323 0.000 1.420 52 G CA -1.492 43.438 45.100 -0.285 0.000 0.796 52 G HN 0.361 nan 8.290 nan 0.000 0.485 53 P HA 0.486 nan 4.420 nan 0.000 0.341 53 P C -0.675 176.451 177.300 -0.291 0.000 1.332 53 P CA -0.357 62.492 63.100 -0.418 0.000 0.769 53 P CB 1.331 32.641 31.700 -0.650 0.000 1.726 54 R N -2.237 118.126 120.500 -0.228 0.000 2.781 54 R HA 0.269 4.609 4.340 -0.000 0.000 0.269 54 R C -0.593 175.581 176.300 -0.211 0.000 1.025 54 R CA -0.820 55.132 56.100 -0.248 0.000 0.914 54 R CB 0.594 30.689 30.300 -0.342 0.000 1.236 54 R HN 0.405 nan 8.270 nan 0.000 0.465 55 D N 1.089 121.344 120.400 -0.242 0.000 2.368 55 D HA 0.024 4.664 4.640 -0.000 0.000 0.268 55 D C 0.421 176.744 176.300 0.038 0.000 1.298 55 D CA 1.374 55.315 54.000 -0.099 0.000 0.938 55 D CB 0.258 41.007 40.800 -0.086 0.000 1.101 55 D HN 0.718 nan 8.370 nan 0.000 0.509 56 G N 3.639 112.530 108.800 0.152 0.000 2.359 56 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.298 56 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.298 56 G C -0.238 174.942 174.900 0.466 0.000 1.030 56 G CA 0.420 45.670 45.100 0.250 0.000 1.149 56 G HN 0.614 nan 8.290 nan 0.000 0.512 57 Y N -0.650 119.674 120.300 0.041 0.000 2.914 57 Y HA 0.678 5.228 4.550 -0.000 0.000 0.315 57 Y C 0.969 176.894 175.900 0.041 0.000 1.345 57 Y CA -0.923 57.194 58.100 0.030 0.000 1.121 57 Y CB 1.079 39.547 38.460 0.014 0.000 1.363 57 Y HN 0.503 nan 8.280 nan 0.000 0.566 58 A N 0.916 123.839 122.820 0.170 0.000 2.425 58 A HA 0.156 4.476 4.320 -0.000 0.000 0.249 58 A C -0.490 177.167 177.584 0.122 0.000 1.084 58 A CA -0.169 51.926 52.037 0.097 0.000 0.781 58 A CB -0.527 18.502 19.000 0.048 0.000 1.019 58 A HN 0.806 nan 8.150 nan 0.000 0.490 59 D N 1.134 121.597 120.400 0.105 0.000 3.498 59 D HA -0.050 4.590 4.640 -0.000 0.000 0.192 59 D C 0.490 176.879 176.300 0.147 0.000 1.262 59 D CA 1.107 55.180 54.000 0.121 0.000 0.658 59 D CB -1.700 39.152 40.800 0.086 0.000 0.962 59 D HN 0.788 nan 8.370 nan 0.000 0.432 60 G N -1.379 107.538 108.800 0.194 0.000 2.634 60 G HA2 0.316 4.276 3.960 -0.000 0.000 0.255 60 G HA3 0.316 4.276 3.960 -0.000 0.000 0.255 60 G C 0.488 175.579 174.900 0.319 0.000 1.205 60 G CA -0.150 45.041 45.100 0.151 0.000 0.884 60 G HN 0.474 nan 8.290 nan 0.000 0.549 61 W N -1.272 120.053 121.300 0.042 0.000 0.644 61 W HA -0.346 4.314 4.660 -0.000 0.000 0.217 61 W C 2.284 178.829 176.519 0.043 0.000 0.935 61 W CA 2.332 59.703 57.345 0.045 0.000 0.519 61 W CB -1.701 27.780 29.460 0.036 0.000 1.885 61 W HN 0.803 nan 8.180 nan 0.000 0.774 62 A N -0.652 122.337 122.820 0.281 0.000 2.168 62 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 62 A C 1.723 179.370 177.584 0.104 0.000 1.152 62 A CA 1.955 54.088 52.037 0.161 0.000 0.716 62 A CB -0.473 18.603 19.000 0.126 0.000 0.794 62 A HN 0.461 nan 8.150 nan 0.000 0.465 63 Q N -1.383 118.472 119.800 0.091 0.000 2.356 63 Q HA 0.397 4.737 4.340 -0.000 0.000 0.205 63 Q C 1.526 177.530 176.000 0.006 0.000 0.901 63 Q CA 0.945 56.771 55.803 0.038 0.000 0.938 63 Q CB -0.051 28.706 28.738 0.031 0.000 1.081 63 Q HN 0.533 nan 8.270 nan 0.000 0.517 64 A N -1.272 121.568 122.820 0.034 0.000 1.963 64 A HA 0.311 4.631 4.320 -0.000 0.000 0.207 64 A C 2.046 179.690 177.584 0.100 0.000 1.243 64 A CA 0.647 52.704 52.037 0.034 0.000 0.728 64 A CB -0.796 18.225 19.000 0.035 0.000 0.895 64 A HN 0.420 nan 8.150 nan 0.000 0.467 65 G N 0.440 109.321 108.800 0.134 0.000 2.469 65 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 65 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 65 G C 1.784 176.742 174.900 0.096 0.000 1.150 65 G CA 2.432 47.617 45.100 0.141 0.000 0.763 65 G HN 0.686 nan 8.290 nan 0.000 0.561 66 T N -0.565 114.023 114.554 0.058 0.000 2.746 66 T HA 0.139 4.489 4.350 -0.000 0.000 0.267 66 T C 2.577 177.272 174.700 -0.009 0.000 1.039 66 T CA 1.846 63.962 62.100 0.026 0.000 1.142 66 T CB -0.491 68.386 68.868 0.014 0.000 0.866 66 T HN 0.405 nan 8.240 nan 0.000 0.444 67 A N 1.770 124.556 122.820 -0.057 0.000 1.978 67 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 67 A C 2.526 179.983 177.584 -0.212 0.000 1.170 67 A CA 1.474 53.399 52.037 -0.186 0.000 0.636 67 A CB -0.710 18.102 19.000 -0.313 0.000 0.810 67 A HN 0.401 nan 8.150 nan 0.000 0.448 68 R N -0.184 120.318 120.500 0.003 0.000 2.075 68 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 68 R C 2.271 178.675 176.300 0.174 0.000 1.114 68 R CA 1.473 57.748 56.100 0.292 0.000 0.972 68 R CB -0.780 29.796 30.300 0.461 0.000 0.869 68 R HN 0.411 nan 8.270 nan 0.000 0.437 69 A N 1.374 124.259 122.820 0.108 0.000 1.972 69 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 69 A C 2.133 179.758 177.584 0.069 0.000 1.169 69 A CA 1.673 53.761 52.037 0.086 0.000 0.635 69 A CB -0.376 18.662 19.000 0.062 0.000 0.810 69 A HN 0.390 nan 8.150 nan 0.000 0.446 70 L N -2.923 118.322 121.223 0.037 0.000 2.168 70 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 70 L C 1.977 178.871 176.870 0.039 0.000 1.078 70 L CA 1.015 55.868 54.840 0.022 0.000 0.780 70 L CB -0.881 41.169 42.059 -0.015 0.000 0.939 70 L HN 0.158 nan 8.230 nan 0.000 0.451 71 L N 1.621 122.853 121.223 0.016 0.000 2.093 71 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 71 L C 2.485 179.430 176.870 0.125 0.000 1.085 71 L CA 2.170 57.030 54.840 0.033 0.000 0.755 71 L CB -1.128 40.885 42.059 -0.077 0.000 0.904 71 L HN 0.795 nan 8.230 nan 0.000 0.435 72 N N -0.494 118.304 118.700 0.164 0.000 2.216 72 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 72 N C 1.666 177.263 175.510 0.146 0.000 1.017 72 N CA 1.664 54.812 53.050 0.163 0.000 0.861 72 N CB -0.386 38.198 38.487 0.162 0.000 0.986 72 N HN 0.414 nan 8.380 nan 0.000 0.428 73 S N 0.117 115.920 115.700 0.171 0.000 2.453 73 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 73 S C 2.129 176.939 174.600 0.351 0.000 1.005 73 S CA 0.365 58.732 58.200 0.278 0.000 0.949 73 S CB -0.430 62.936 63.200 0.277 0.000 0.774 73 S HN 0.308 nan 8.310 nan 0.000 0.510 74 M N 1.172 120.903 119.600 0.218 0.000 2.175 74 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 74 M C 1.881 178.264 176.300 0.139 0.000 1.063 74 M CA 1.284 56.698 55.300 0.190 0.000 1.119 74 M CB -0.224 32.441 32.600 0.109 0.000 1.377 74 M HN 0.271 nan 8.290 nan 0.000 0.415 75 V N 0.657 120.637 119.914 0.110 0.000 2.515 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 75 V C 2.078 178.184 176.094 0.021 0.000 1.058 75 V CA 1.021 63.363 62.300 0.071 0.000 1.064 75 V CB -0.576 31.299 31.823 0.086 0.000 0.675 75 V HN 0.453 nan 8.190 nan 0.000 0.461 76 I N 0.816 121.390 120.570 0.007 0.000 3.291 76 I HA 0.023 4.193 4.170 -0.000 0.000 0.279 76 I C 2.103 178.032 176.117 -0.313 0.000 1.294 76 I CA 1.397 62.627 61.300 -0.115 0.000 1.428 76 I CB -1.474 36.466 38.000 -0.100 0.000 1.070 76 I HN 0.378 nan 8.210 nan 0.000 0.478 77 G N 0.476 109.162 108.800 -0.189 0.000 3.044 77 G HA2 0.164 4.124 3.960 -0.000 0.000 0.223 77 G HA3 0.164 4.124 3.960 -0.000 0.000 0.223 77 G C 1.478 176.358 174.900 -0.033 0.000 1.123 77 G CA 0.639 45.610 45.100 -0.215 0.000 0.765 77 G HN 0.302 nan 8.290 nan 0.000 0.546 78 V N -1.231 118.677 119.914 -0.010 0.000 2.878 78 V HA 0.197 4.317 4.120 -0.000 0.000 0.250 78 V C 1.459 177.544 176.094 -0.014 0.000 1.075 78 V CA 1.618 63.923 62.300 0.008 0.000 1.096 78 V CB -0.236 31.602 31.823 0.025 0.000 0.724 78 V HN 0.255 nan 8.190 nan 0.000 0.467 79 T N -2.913 111.618 114.554 -0.038 0.000 3.584 79 T HA 0.542 4.892 4.350 -0.000 0.000 0.259 79 T C 0.327 174.990 174.700 -0.063 0.000 1.009 79 T CA 0.114 62.191 62.100 -0.037 0.000 1.103 79 T CB 0.729 69.584 68.868 -0.022 0.000 1.099 79 T HN 0.438 nan 8.240 nan 0.000 0.539 80 E N 0.374 120.521 120.200 -0.088 0.000 2.063 80 E HA 0.279 4.629 4.350 -0.000 0.000 0.261 80 E C 0.483 177.008 176.600 -0.125 0.000 1.078 80 E CA 0.944 57.278 56.400 -0.111 0.000 1.828 80 E CB 0.641 30.250 29.700 -0.152 0.000 3.457 80 E HN 0.904 nan 8.360 nan 0.000 1.008 81 G N 0.768 109.445 108.800 -0.205 0.000 2.479 81 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 81 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 81 G C -1.111 173.607 174.900 -0.304 0.000 1.295 81 G CA -0.281 44.727 45.100 -0.155 0.000 0.922 81 G HN 0.034 nan 8.290 nan 0.000 0.582 82 F N 0.576 120.537 119.950 0.019 0.000 2.575 82 F HA 0.745 5.272 4.527 -0.000 0.000 0.330 82 F C 1.572 177.387 175.800 0.025 0.000 1.056 82 F CA 0.258 58.271 58.000 0.022 0.000 0.964 82 F CB 1.940 40.954 39.000 0.023 0.000 1.258 82 F HN 0.901 nan 8.300 nan 0.000 0.484 83 T N -0.147 114.580 114.554 0.288 0.000 2.895 83 T HA 0.429 4.779 4.350 -0.000 0.000 0.386 83 T C -0.572 174.211 174.700 0.138 0.000 1.112 83 T CA -0.386 61.812 62.100 0.163 0.000 1.070 83 T CB 0.394 69.347 68.868 0.141 0.000 1.319 83 T HN 0.644 nan 8.240 nan 0.000 0.519 84 K N -0.691 119.777 120.400 0.113 0.000 2.809 84 K HA 0.466 4.786 4.320 -0.000 0.000 0.293 84 K C -1.905 174.766 176.600 0.117 0.000 1.061 84 K CA -1.068 55.283 56.287 0.107 0.000 0.837 84 K CB 1.160 33.710 32.500 0.084 0.000 1.524 84 K HN 1.246 nan 8.250 nan 0.000 0.370 85 K N -0.718 119.761 120.400 0.131 0.000 3.468 85 K HA 0.312 4.632 4.320 -0.000 0.000 0.426 85 K C -1.575 175.143 176.600 0.196 0.000 1.188 85 K CA -0.863 55.515 56.287 0.152 0.000 0.959 85 K CB -0.080 32.513 32.500 0.154 0.000 1.283 85 K HN 0.498 nan 8.250 nan 0.000 0.450 86 L N 1.526 122.853 121.223 0.174 0.000 2.324 86 L HA -0.004 4.336 4.340 -0.000 0.000 0.265 86 L C -0.493 176.454 176.870 0.129 0.000 1.315 86 L CA -0.424 54.508 54.840 0.153 0.000 0.689 86 L CB 1.013 43.099 42.059 0.044 0.000 0.918 86 L HN 0.772 nan 8.230 nan 0.000 0.553 87 Q N 1.154 121.038 119.800 0.140 0.000 2.474 87 Q HA 0.548 4.888 4.340 -0.000 0.000 0.256 87 Q C -0.705 175.369 176.000 0.124 0.000 1.048 87 Q CA -0.274 55.594 55.803 0.110 0.000 0.922 87 Q CB 1.361 30.151 28.738 0.086 0.000 1.288 87 Q HN 0.318 nan 8.270 nan 0.000 0.484 88 L N -1.395 119.897 121.223 0.116 0.000 2.409 88 L HA 0.837 5.177 4.340 -0.000 0.000 0.255 88 L C -1.299 175.615 176.870 0.073 0.000 1.027 88 L CA -1.131 53.797 54.840 0.147 0.000 0.834 88 L CB 1.719 43.923 42.059 0.240 0.000 1.426 88 L HN 0.474 nan 8.230 nan 0.000 0.411 89 V N -0.180 119.746 119.914 0.020 0.000 2.760 89 V HA 1.030 5.150 4.120 -0.000 0.000 0.309 89 V C 0.369 176.093 176.094 -0.618 0.000 1.077 89 V CA 0.490 62.681 62.300 -0.182 0.000 0.910 89 V CB 0.694 32.465 31.823 -0.086 0.000 1.008 89 V HN 1.408 nan 8.190 nan 0.000 0.424 90 G N 2.636 110.908 108.800 -0.881 0.000 2.553 90 G HA2 0.358 4.318 3.960 -0.000 0.000 0.106 90 G HA3 0.358 4.318 3.960 -0.000 0.000 0.106 90 G C -0.173 174.250 174.900 -0.795 0.000 1.126 90 G CA 0.758 45.071 45.100 -1.311 0.000 1.075 90 G HN 1.350 nan 8.290 nan 0.000 0.472 91 V N -1.899 117.680 119.914 -0.558 0.000 5.707 91 V HA 0.777 4.897 4.120 -0.000 0.000 0.154 91 V C 2.503 178.779 176.094 0.304 0.000 1.079 91 V CA 1.455 63.778 62.300 0.038 0.000 1.339 91 V CB -0.257 31.645 31.823 0.132 0.000 2.372 91 V HN 1.957 nan 8.190 nan 0.000 0.319 92 G N -0.837 108.157 108.800 0.324 0.000 2.626 92 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.224 92 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.224 92 G C 0.644 175.706 174.900 0.270 0.000 1.095 92 G CA 1.176 46.409 45.100 0.221 0.000 0.738 92 G HN 0.755 nan 8.290 nan 0.000 0.600 93 Y N 1.908 122.232 120.300 0.039 0.000 2.421 93 Y HA -0.196 4.354 4.550 -0.000 0.000 0.424 93 Y C 1.632 177.560 175.900 0.047 0.000 1.157 93 Y CA 0.334 58.466 58.100 0.053 0.000 1.624 93 Y CB -0.429 38.061 38.460 0.051 0.000 1.127 93 Y HN 0.427 nan 8.280 nan 0.000 0.443 94 R N 2.336 122.918 120.500 0.137 0.000 2.917 94 R HA 0.968 5.308 4.340 -0.000 0.000 0.220 94 R C -0.808 175.541 176.300 0.081 0.000 1.485 94 R CA -0.754 55.404 56.100 0.096 0.000 1.037 94 R CB 1.433 31.772 30.300 0.064 0.000 1.929 94 R HN 0.465 nan 8.270 nan 0.000 0.526 95 A N -0.939 121.916 122.820 0.059 0.000 1.677 95 A HA 0.454 4.774 4.320 -0.000 0.000 0.266 95 A C -0.211 177.395 177.584 0.037 0.000 1.270 95 A CA -0.070 51.997 52.037 0.051 0.000 0.989 95 A CB 0.271 19.306 19.000 0.058 0.000 1.101 95 A HN 0.853 nan 8.150 nan 0.000 0.456 96 A N 1.417 124.254 122.820 0.029 0.000 1.975 96 A HA 0.411 4.731 4.320 -0.000 0.000 0.215 96 A C 1.482 179.075 177.584 0.016 0.000 1.170 96 A CA 1.398 53.448 52.037 0.022 0.000 0.656 96 A CB -0.937 18.074 19.000 0.017 0.000 0.821 96 A HN 2.344 nan 8.150 nan 0.000 0.449 97 V N -1.716 118.207 119.914 0.014 0.000 5.889 97 V HA -0.251 3.869 4.120 -0.000 0.000 0.209 97 V C -0.237 175.859 176.094 0.003 0.000 0.681 97 V CA 1.415 63.719 62.300 0.007 0.000 0.547 97 V CB -2.602 29.228 31.823 0.011 0.000 0.309 97 V HN 0.502 nan 8.190 nan 0.000 0.471 98 K N 2.883 123.283 120.400 -0.001 0.000 2.502 98 K HA 0.493 4.813 4.320 -0.000 0.000 0.244 98 K C 1.533 178.129 176.600 -0.006 0.000 1.249 98 K CA 0.322 56.608 56.287 -0.002 0.000 1.193 98 K CB 0.403 32.902 32.500 -0.001 0.000 1.674 98 K HN 1.310 nan 8.250 nan 0.000 0.302 99 G N 2.695 111.492 108.800 -0.006 0.000 5.426 99 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.297 99 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.297 99 G C 0.684 175.574 174.900 -0.016 0.000 1.422 99 G CA 0.530 45.625 45.100 -0.009 0.000 0.938 99 G HN 0.616 nan 8.290 nan 0.000 0.754 100 N N 0.381 119.067 118.700 -0.023 0.000 2.145 100 N HA 0.220 4.960 4.740 -0.000 0.000 0.219 100 N C 0.428 175.906 175.510 -0.053 0.000 1.266 100 N CA 0.956 53.982 53.050 -0.040 0.000 0.902 100 N CB 0.474 38.938 38.487 -0.038 0.000 1.078 100 N HN 0.728 nan 8.380 nan 0.000 0.513 101 V N 2.574 122.467 119.914 -0.035 0.000 2.427 101 V HA 0.313 4.433 4.120 -0.000 0.000 0.268 101 V C 0.333 176.411 176.094 -0.027 0.000 1.046 101 V CA -0.199 62.083 62.300 -0.031 0.000 0.970 101 V CB 0.551 32.365 31.823 -0.015 0.000 1.001 101 V HN 0.117 nan 8.190 nan 0.000 0.476 102 I N 5.337 125.886 120.570 -0.034 0.000 2.382 102 I HA 0.454 4.624 4.170 -0.000 0.000 0.285 102 I C -0.520 175.615 176.117 0.029 0.000 1.007 102 I CA -0.280 61.015 61.300 -0.008 0.000 1.142 102 I CB 1.479 39.461 38.000 -0.031 0.000 1.289 102 I HN 0.607 nan 8.210 nan 0.000 0.453 103 N N 6.957 125.675 118.700 0.030 0.000 2.240 103 N HA 0.796 5.536 4.740 -0.000 0.000 0.302 103 N C -1.323 174.206 175.510 0.032 0.000 1.106 103 N CA -0.558 52.509 53.050 0.028 0.000 0.778 103 N CB 2.459 40.953 38.487 0.012 0.000 1.431 103 N HN 0.373 nan 8.380 nan 0.000 0.479 104 L N -0.131 121.101 121.223 0.016 0.000 2.434 104 L HA 0.588 4.928 4.340 -0.000 0.000 0.260 104 L C -0.468 176.386 176.870 -0.027 0.000 0.983 104 L CA -0.887 53.961 54.840 0.012 0.000 0.820 104 L CB 2.223 44.306 42.059 0.040 0.000 1.361 104 L HN 0.465 nan 8.230 nan 0.000 0.410 105 S N 2.967 118.646 115.700 -0.036 0.000 2.457 105 S HA 0.514 4.984 4.470 -0.000 0.000 0.216 105 S C -0.242 174.207 174.600 -0.251 0.000 1.392 105 S CA -0.552 57.614 58.200 -0.056 0.000 1.102 105 S CB -0.236 62.965 63.200 0.001 0.000 1.114 105 S HN 0.536 nan 8.310 nan 0.000 0.484 106 L N 3.597 124.715 121.223 -0.174 0.000 3.096 106 L HA 0.463 4.803 4.340 -0.000 0.000 0.247 106 L C 1.260 177.783 176.870 -0.579 0.000 1.321 106 L CA -0.457 54.042 54.840 -0.567 0.000 1.044 106 L CB -0.127 41.871 42.059 -0.102 0.000 1.434 106 L HN 0.800 nan 8.230 nan 0.000 0.533 107 G N -0.307 108.230 108.800 -0.439 0.000 2.171 107 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.238 107 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.238 107 G C -0.207 174.262 174.900 -0.718 0.000 1.039 107 G CA -0.021 44.792 45.100 -0.478 0.000 0.759 107 G HN 0.322 nan 8.290 nan 0.000 0.501 108 F N -0.599 119.223 119.950 -0.214 0.000 2.846 108 F HA 0.705 5.232 4.527 0.000 0.000 0.388 108 F C 1.625 177.284 175.800 -0.235 0.000 1.259 108 F CA -0.144 57.682 58.000 -0.290 0.000 1.118 108 F CB 0.678 39.355 39.000 -0.540 0.000 1.512 108 F HN 0.077 nan 8.300 nan 0.000 0.502 109 S N -1.744 113.926 115.700 -0.050 0.000 2.691 109 S HA 0.090 4.560 4.470 -0.000 0.000 0.241 109 S C 0.394 174.987 174.600 -0.012 0.000 1.077 109 S CA -0.090 58.108 58.200 -0.004 0.000 0.900 109 S CB -0.712 62.527 63.200 0.066 0.000 0.805 109 S HN 0.620 nan 8.310 nan 0.000 0.529 110 H N 3.281 122.360 119.070 0.015 0.000 2.603 110 H HA 0.641 5.197 4.556 -0.000 0.000 0.370 110 H C -2.880 172.383 175.328 -0.109 0.000 1.225 110 H CA -1.688 54.326 56.048 -0.057 0.000 1.410 110 H CB -0.372 29.331 29.762 -0.100 0.000 1.495 110 H HN 0.206 nan 8.280 nan 0.000 0.602 111 P HA 0.125 nan 4.420 nan 0.000 0.292 111 P C 1.056 178.261 177.300 -0.157 0.000 1.304 111 P CA -0.814 62.223 63.100 -0.105 0.000 0.848 111 P CB 1.907 33.586 31.700 -0.035 0.000 1.260 112 V N 0.003 119.825 119.914 -0.152 0.000 2.220 112 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 112 V C 0.730 176.807 176.094 -0.029 0.000 1.056 112 V CA 2.722 64.948 62.300 -0.123 0.000 1.016 112 V CB -1.418 30.484 31.823 0.133 0.000 0.639 112 V HN 0.727 nan 8.190 nan 0.000 0.446 113 D N -1.695 118.722 120.400 0.027 0.000 3.076 113 D HA -0.187 4.453 4.640 -0.000 0.000 0.218 113 D C 0.326 176.696 176.300 0.117 0.000 1.156 113 D CA 1.276 55.300 54.000 0.040 0.000 0.921 113 D CB -1.511 39.289 40.800 0.000 0.000 1.113 113 D HN 0.828 nan 8.370 nan 0.000 0.418 114 H N 0.976 120.083 119.070 0.063 0.000 2.638 114 H HA 0.225 4.781 4.556 -0.000 0.000 0.317 114 H C 0.953 176.306 175.328 0.042 0.000 1.006 114 H CA -0.523 55.572 56.048 0.078 0.000 1.222 114 H CB 1.220 31.081 29.762 0.165 0.000 1.419 114 H HN 0.027 nan 8.280 nan 0.000 0.489 115 Q N 5.595 125.197 119.800 -0.329 0.000 2.997 115 Q HA 0.273 4.613 4.340 -0.000 0.000 0.214 115 Q C -0.767 174.947 176.000 -0.476 0.000 1.153 115 Q CA -0.453 55.163 55.803 -0.312 0.000 0.478 115 Q CB 0.609 29.264 28.738 -0.138 0.000 5.352 115 Q HN 0.608 nan 8.270 nan 0.000 0.337 116 L N 1.032 122.113 121.223 -0.237 0.000 2.386 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 116 L C -2.104 174.717 176.870 -0.081 0.000 0.993 116 L CA -2.125 52.615 54.840 -0.166 0.000 0.819 116 L CB 2.066 44.063 42.059 -0.103 0.000 1.294 116 L HN 0.526 nan 8.230 nan 0.000 0.414 117 P HA 0.209 nan 4.420 nan 0.000 0.339 117 P C 0.840 178.136 177.300 -0.008 0.000 1.376 117 P CA -0.097 62.997 63.100 -0.009 0.000 0.797 117 P CB 0.234 31.941 31.700 0.012 0.000 1.872 118 A N -0.574 122.247 122.820 0.000 0.000 1.883 118 A HA -0.132 4.189 4.320 -0.000 0.000 0.232 118 A C 1.493 179.078 177.584 0.002 0.000 1.671 118 A CA 2.756 54.794 52.037 0.002 0.000 0.748 118 A CB -1.840 17.163 19.000 0.006 0.000 0.850 118 A HN 0.704 nan 8.150 nan 0.000 0.488 119 G N -2.593 106.209 108.800 0.005 0.000 5.061 119 G HA2 0.420 4.380 3.960 -0.000 0.000 0.213 119 G HA3 0.420 4.380 3.960 -0.000 0.000 0.213 119 G C -0.553 174.355 174.900 0.013 0.000 1.463 119 G CA 0.232 45.336 45.100 0.007 0.000 0.617 119 G HN 0.589 nan 8.290 nan 0.000 0.289 120 I N 3.405 123.980 120.570 0.008 0.000 2.555 120 I HA 0.380 4.550 4.170 -0.000 0.000 0.275 120 I C 0.523 176.642 176.117 0.003 0.000 1.082 120 I CA -0.105 61.204 61.300 0.015 0.000 1.167 120 I CB 0.592 38.603 38.000 0.019 0.000 1.312 120 I HN 0.251 nan 8.210 nan 0.000 0.493 121 T N 3.651 118.209 114.554 0.006 0.000 2.847 121 T HA 0.876 5.226 4.350 -0.000 0.000 0.279 121 T C -0.020 174.683 174.700 0.005 0.000 0.984 121 T CA -0.404 61.695 62.100 -0.002 0.000 0.988 121 T CB 2.214 71.082 68.868 0.000 0.000 1.040 121 T HN 0.726 nan 8.240 nan 0.000 0.528 122 A N 0.325 123.144 122.820 -0.001 0.000 2.599 122 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 122 A C -0.941 176.647 177.584 0.007 0.000 1.101 122 A CA -0.739 51.302 52.037 0.007 0.000 0.674 122 A CB 1.619 20.623 19.000 0.006 0.000 1.277 122 A HN 1.002 nan 8.150 nan 0.000 0.419 123 E N 0.197 120.406 120.200 0.014 0.000 3.575 123 E HA 0.231 4.581 4.350 -0.000 0.000 0.390 123 E C -1.221 175.392 176.600 0.021 0.000 1.009 123 E CA -0.298 56.111 56.400 0.015 0.000 0.750 123 E CB 0.144 29.851 29.700 0.011 0.000 1.339 123 E HN 1.259 nan 8.360 nan 0.000 0.475 124 C N 3.117 122.432 119.300 0.025 0.000 2.405 124 C HA 0.645 5.105 4.460 -0.000 0.000 0.365 124 C C -0.901 174.107 174.990 0.029 0.000 1.233 124 C CA -1.419 57.617 59.018 0.031 0.000 2.230 124 C CB 0.359 28.123 27.740 0.039 0.000 2.443 124 C HN 0.543 nan 8.230 nan 0.000 0.556 125 P HA -0.045 nan 4.420 nan 0.000 0.202 125 P C 1.091 178.407 177.300 0.028 0.000 1.149 125 P CA 1.593 64.709 63.100 0.026 0.000 0.931 125 P CB -0.200 31.516 31.700 0.026 0.000 0.762 126 T N -0.707 113.866 114.554 0.031 0.000 3.449 126 T HA 0.063 4.413 4.350 -0.000 0.000 0.387 126 T C 0.868 175.592 174.700 0.041 0.000 1.222 126 T CA 0.186 62.306 62.100 0.034 0.000 1.008 126 T CB -0.307 68.582 68.868 0.034 0.000 1.688 126 T HN 0.057 nan 8.240 nan 0.000 0.542 127 Q N -0.395 119.434 119.800 0.048 0.000 2.103 127 Q HA 0.219 4.559 4.340 -0.000 0.000 0.219 127 Q C 1.600 177.649 176.000 0.080 0.000 0.784 127 Q CA -0.028 55.811 55.803 0.061 0.000 1.014 127 Q CB 0.434 29.208 28.738 0.060 0.000 1.183 127 Q HN 0.795 nan 8.270 nan 0.000 0.469 128 T N -2.758 111.839 114.554 0.071 0.000 3.037 128 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 128 T C 0.574 175.324 174.700 0.083 0.000 1.079 128 T CA 0.168 62.316 62.100 0.080 0.000 1.067 128 T CB 0.119 69.018 68.868 0.052 0.000 0.948 128 T HN 0.345 nan 8.240 nan 0.000 0.496 129 E N 0.411 120.654 120.200 0.072 0.000 2.378 129 E HA 0.736 5.086 4.350 -0.000 0.000 0.265 129 E C -1.428 175.212 176.600 0.066 0.000 0.932 129 E CA -1.338 55.106 56.400 0.073 0.000 0.795 129 E CB 1.898 31.637 29.700 0.064 0.000 1.296 129 E HN 0.240 nan 8.360 nan 0.000 0.438 130 I N 0.879 121.489 120.570 0.066 0.000 2.722 130 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 130 I C -0.989 175.161 176.117 0.055 0.000 1.161 130 I CA -1.405 59.928 61.300 0.054 0.000 1.032 130 I CB 2.409 40.437 38.000 0.046 0.000 1.244 130 I HN 0.535 nan 8.210 nan 0.000 0.421 131 V N 3.622 123.563 119.914 0.046 0.000 2.487 131 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 131 V C -1.063 175.055 176.094 0.040 0.000 1.028 131 V CA -0.652 61.678 62.300 0.049 0.000 0.860 131 V CB 1.452 33.302 31.823 0.045 0.000 0.991 131 V HN 0.464 nan 8.190 nan 0.000 0.427 132 L N 4.885 126.135 121.223 0.046 0.000 2.319 132 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 132 L C 0.014 176.917 176.870 0.054 0.000 1.005 132 L CA -0.391 54.472 54.840 0.039 0.000 0.828 132 L CB 1.625 43.702 42.059 0.029 0.000 1.227 132 L HN 0.669 nan 8.230 nan 0.000 0.415 133 K N 1.907 122.336 120.400 0.049 0.000 2.274 133 K HA 0.874 5.194 4.320 -0.000 0.000 0.262 133 K C -0.003 176.635 176.600 0.063 0.000 0.961 133 K CA -0.547 55.777 56.287 0.063 0.000 0.833 133 K CB 2.196 34.724 32.500 0.046 0.000 1.102 133 K HN 0.756 nan 8.250 nan 0.000 0.436 134 G N 0.201 109.059 108.800 0.096 0.000 2.695 134 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 134 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 134 G C -1.243 173.742 174.900 0.143 0.000 1.410 134 G CA -0.897 44.259 45.100 0.094 0.000 0.844 134 G HN 0.508 nan 8.290 nan 0.000 0.478 135 A N 0.455 123.344 122.820 0.115 0.000 3.181 135 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 135 A C -0.084 177.598 177.584 0.164 0.000 1.346 135 A CA -0.002 52.116 52.037 0.134 0.000 1.018 135 A CB -0.329 18.716 19.000 0.075 0.000 1.093 135 A HN 0.517 nan 8.150 nan 0.000 0.629 136 D N -0.408 120.118 120.400 0.210 0.000 2.127 136 D HA -0.007 4.633 4.640 -0.000 0.000 0.167 136 D C 0.467 176.732 176.300 -0.057 0.000 1.210 136 D CA -0.286 53.776 54.000 0.104 0.000 0.976 136 D CB 0.295 41.123 40.800 0.046 0.000 1.975 136 D HN 0.181 nan 8.370 nan 0.000 0.527 137 K N 1.999 122.167 120.400 -0.387 0.000 2.211 137 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 137 K C 1.348 177.753 176.600 -0.326 0.000 1.047 137 K CA 1.123 56.983 56.287 -0.711 0.000 0.935 137 K CB 0.205 31.763 32.500 -1.569 0.000 0.728 137 K HN 0.379 nan 8.250 nan 0.000 0.452 138 Q N 0.296 119.968 119.800 -0.212 0.000 2.452 138 Q HA -0.020 4.320 4.340 -0.000 0.000 0.214 138 Q C 0.273 176.225 176.000 -0.079 0.000 0.966 138 Q CA 0.230 55.959 55.803 -0.123 0.000 0.964 138 Q CB 0.403 29.089 28.738 -0.087 0.000 0.992 138 Q HN 0.223 nan 8.270 nan 0.000 0.517 139 V N -0.691 119.177 119.914 -0.075 0.000 3.229 139 V HA -0.050 4.070 4.120 -0.000 0.000 0.239 139 V C 1.618 177.694 176.094 -0.030 0.000 1.390 139 V CA 0.467 62.744 62.300 -0.039 0.000 1.231 139 V CB -0.010 31.802 31.823 -0.017 0.000 1.025 139 V HN 0.510 nan 8.190 nan 0.000 0.461 140 I N 0.229 120.779 120.570 -0.034 0.000 3.083 140 I HA 0.127 4.297 4.170 -0.000 0.000 0.273 140 I C 1.651 177.759 176.117 -0.015 0.000 1.297 140 I CA 1.781 63.077 61.300 -0.008 0.000 1.452 140 I CB -0.402 37.613 38.000 0.025 0.000 1.078 140 I HN 0.227 nan 8.210 nan 0.000 0.484 141 G N 0.324 109.101 108.800 -0.039 0.000 2.833 141 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.210 141 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.210 141 G C 1.405 176.279 174.900 -0.044 0.000 1.139 141 G CA 0.249 45.333 45.100 -0.026 0.000 0.771 141 G HN 0.364 nan 8.290 nan 0.000 0.535 142 Q N 1.214 120.986 119.800 -0.046 0.000 1.984 142 Q HA -0.060 4.280 4.340 -0.000 0.000 0.196 142 Q C 2.664 178.629 176.000 -0.058 0.000 0.975 142 Q CA 2.264 58.037 55.803 -0.050 0.000 0.827 142 Q CB -0.757 27.959 28.738 -0.037 0.000 0.894 142 Q HN 0.398 nan 8.270 nan 0.000 0.438 143 V N -0.759 119.142 119.914 -0.021 0.000 2.867 143 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 143 V C 1.967 178.041 176.094 -0.033 0.000 1.099 143 V CA 1.783 64.099 62.300 0.026 0.000 1.122 143 V CB -1.310 30.572 31.823 0.099 0.000 0.708 143 V HN 0.365 nan 8.190 nan 0.000 0.490 144 A N 0.826 123.600 122.820 -0.077 0.000 1.897 144 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 144 A C 2.479 179.921 177.584 -0.236 0.000 1.181 144 A CA 1.738 53.679 52.037 -0.160 0.000 0.620 144 A CB -1.024 17.892 19.000 -0.140 0.000 0.821 144 A HN 1.037 nan 8.150 nan 0.000 0.443 145 A N -0.013 122.701 122.820 -0.176 0.000 2.125 145 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 145 A C 1.474 178.911 177.584 -0.245 0.000 1.156 145 A CA 1.806 53.738 52.037 -0.176 0.000 0.671 145 A CB -0.394 18.538 19.000 -0.113 0.000 0.794 145 A HN 0.504 nan 8.150 nan 0.000 0.459 146 D N -0.296 119.919 120.400 -0.309 0.000 2.262 146 D HA 0.047 4.687 4.640 -0.000 0.000 0.212 146 D C 1.900 177.784 176.300 -0.694 0.000 0.964 146 D CA 0.666 54.349 54.000 -0.528 0.000 0.875 146 D CB -0.281 40.130 40.800 -0.649 0.000 0.996 146 D HN 0.456 nan 8.370 nan 0.000 0.497 147 L N 0.972 121.941 121.223 -0.423 0.000 2.095 147 L HA 0.041 4.381 4.340 -0.000 0.000 0.204 147 L C 2.585 179.304 176.870 -0.251 0.000 1.080 147 L CA 0.629 55.285 54.840 -0.307 0.000 0.759 147 L CB -0.391 41.596 42.059 -0.120 0.000 0.914 147 L HN -0.003 nan 8.230 nan 0.000 0.439 148 R N 1.388 121.712 120.500 -0.294 0.000 2.127 148 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 148 R C 1.645 177.859 176.300 -0.144 0.000 1.134 148 R CA 1.008 56.956 56.100 -0.253 0.000 0.975 148 R CB -0.624 29.438 30.300 -0.397 0.000 0.865 148 R HN 0.238 nan 8.270 nan 0.000 0.447 149 A N 0.588 123.278 122.820 -0.217 0.000 2.668 149 A HA 0.081 4.401 4.320 -0.000 0.000 0.223 149 A C 0.630 178.189 177.584 -0.042 0.000 1.896 149 A CA 0.791 52.732 52.037 -0.160 0.000 0.922 149 A CB -0.821 18.020 19.000 -0.265 0.000 1.713 149 A HN 0.552 nan 8.150 nan 0.000 0.750 150 Y N -2.410 117.865 120.300 -0.041 0.000 2.686 150 Y HA -0.432 4.118 4.550 0.000 0.000 0.483 150 Y C 2.421 178.393 175.900 0.120 0.000 1.027 150 Y CA 1.885 59.968 58.100 -0.029 0.000 3.093 150 Y CB -1.079 37.309 38.460 -0.119 0.000 0.994 150 Y HN 0.620 nan 8.280 nan 0.000 0.586 151 R N 0.980 121.684 120.500 0.339 0.000 2.023 151 R HA 0.212 4.552 4.340 -0.000 0.000 0.217 151 R C -0.015 176.389 176.300 0.173 0.000 1.255 151 R CA 1.187 57.459 56.100 0.286 0.000 0.981 151 R CB -0.153 30.299 30.300 0.253 0.000 0.853 151 R HN 0.316 nan 8.270 nan 0.000 0.463 152 R N -0.824 119.757 120.500 0.134 0.000 1.134 152 R HA -0.086 4.254 4.340 -0.000 0.000 0.422 152 R C -2.784 173.579 176.300 0.106 0.000 1.353 152 R CA 0.450 56.610 56.100 0.100 0.000 1.224 152 R CB -1.199 29.144 30.300 0.073 0.000 3.509 152 R HN 0.322 nan 8.270 nan 0.000 0.499 153 P HA -0.013 nan 4.420 nan 0.000 0.256 153 P C -0.554 176.786 177.300 0.067 0.000 1.189 153 P CA 0.386 63.540 63.100 0.090 0.000 0.808 153 P CB 0.377 32.125 31.700 0.079 0.000 0.793 154 E N 6.787 127.036 120.200 0.080 0.000 2.341 154 E HA -0.036 4.314 4.350 -0.000 0.000 0.256 154 E C -1.109 175.514 176.600 0.038 0.000 1.125 154 E CA -1.303 55.142 56.400 0.075 0.000 0.939 154 E CB 0.081 29.856 29.700 0.125 0.000 0.991 154 E HN 0.405 nan 8.360 nan 0.000 0.458 155 P HA -0.210 nan 4.420 nan 0.000 0.222 155 P C 0.805 178.013 177.300 -0.154 0.000 1.139 155 P CA 1.414 64.435 63.100 -0.132 0.000 0.790 155 P CB 0.062 31.620 31.700 -0.235 0.000 0.757 156 Y N 0.443 120.752 120.300 0.016 0.000 2.201 156 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 156 Y C 2.423 178.327 175.900 0.007 0.000 1.119 156 Y CA 1.015 59.121 58.100 0.010 0.000 1.127 156 Y CB -0.129 38.336 38.460 0.008 0.000 1.019 156 Y HN -0.123 nan 8.280 nan 0.000 0.514 157 K N -1.158 119.347 120.400 0.175 0.000 2.355 157 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 157 K C 1.244 177.879 176.600 0.059 0.000 1.039 157 K CA 0.557 56.900 56.287 0.094 0.000 1.075 157 K CB 0.949 33.491 32.500 0.070 0.000 0.870 157 K HN 0.341 nan 8.250 nan 0.000 0.540 158 G N 2.677 111.514 108.800 0.062 0.000 2.205 158 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 158 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 158 G C 0.154 175.089 174.900 0.058 0.000 0.977 158 G CA 0.551 45.681 45.100 0.050 0.000 0.652 158 G HN 0.307 nan 8.290 nan 0.000 0.539 159 K N 0.986 121.421 120.400 0.058 0.000 2.079 159 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 159 K C 1.071 177.754 176.600 0.139 0.000 1.114 159 K CA 0.670 56.989 56.287 0.053 0.000 1.056 159 K CB -0.771 31.746 32.500 0.029 0.000 1.176 159 K HN 0.524 nan 8.250 nan 0.000 0.353 160 G N 0.784 109.684 108.800 0.167 0.000 2.894 160 G HA2 0.274 4.234 3.960 -0.000 0.000 0.164 160 G HA3 0.274 4.234 3.960 -0.000 0.000 0.164 160 G C -1.271 173.770 174.900 0.235 0.000 1.180 160 G CA -0.486 44.747 45.100 0.221 0.000 0.997 160 G HN 0.146 nan 8.290 nan 0.000 0.572 161 V N 2.970 122.989 119.914 0.175 0.000 2.313 161 V HA 0.345 4.465 4.120 -0.000 0.000 0.262 161 V C 0.577 176.754 176.094 0.138 0.000 1.011 161 V CA -0.775 61.613 62.300 0.148 0.000 0.858 161 V CB 0.188 32.072 31.823 0.102 0.000 1.104 161 V HN 0.798 nan 8.190 nan 0.000 0.456 162 R N 2.631 123.249 120.500 0.197 0.000 2.696 162 R HA 0.453 4.793 4.340 -0.000 0.000 0.218 162 R C -0.615 175.997 176.300 0.521 0.000 1.202 162 R CA -0.235 56.068 56.100 0.339 0.000 1.043 162 R CB 0.267 30.686 30.300 0.198 0.000 1.292 162 R HN 0.578 nan 8.270 nan 0.000 0.521 163 Y N -4.912 115.406 120.300 0.029 0.000 2.237 163 Y HA 0.493 5.043 4.550 -0.000 0.000 0.316 163 Y C -0.522 175.392 175.900 0.023 0.000 1.236 163 Y CA -0.825 57.291 58.100 0.028 0.000 1.257 163 Y CB 0.325 38.801 38.460 0.025 0.000 1.272 163 Y HN 0.894 nan 8.280 nan 0.000 0.394 164 A N 3.152 126.007 122.820 0.059 0.000 1.633 164 A HA -0.084 4.236 4.320 -0.000 0.000 0.242 164 A C 0.851 178.383 177.584 -0.087 0.000 1.141 164 A CA 2.291 54.326 52.037 -0.004 0.000 0.839 164 A CB -1.211 17.807 19.000 0.029 0.000 1.116 164 A HN 1.055 nan 8.150 nan 0.000 0.290 165 D N -1.601 118.726 120.400 -0.121 0.000 4.399 165 D HA -0.107 4.533 4.640 -0.000 0.000 0.147 165 D C 0.326 176.525 176.300 -0.170 0.000 0.401 165 D CA 0.722 54.630 54.000 -0.153 0.000 0.598 165 D CB -1.053 39.620 40.800 -0.213 0.000 1.635 165 D HN 0.851 nan 8.370 nan 0.000 0.052 166 E N 1.163 121.260 120.200 -0.171 0.000 2.468 166 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 166 E C 1.440 178.002 176.600 -0.063 0.000 1.192 166 E CA 0.726 57.056 56.400 -0.117 0.000 1.016 166 E CB 0.508 30.191 29.700 -0.028 0.000 0.980 166 E HN 0.219 nan 8.360 nan 0.000 0.467 167 V N -1.761 118.131 119.914 -0.037 0.000 2.635 167 V HA 0.091 4.211 4.120 -0.000 0.000 0.233 167 V C 1.317 177.406 176.094 -0.009 0.000 1.097 167 V CA 0.464 62.750 62.300 -0.023 0.000 1.134 167 V CB -0.812 30.998 31.823 -0.021 0.000 0.841 167 V HN 0.574 nan 8.190 nan 0.000 0.496 168 V N 1.799 121.713 119.914 0.000 0.000 5.961 168 V HA -0.299 3.821 4.120 -0.000 0.000 0.311 168 V C 1.834 177.928 176.094 -0.001 0.000 0.552 168 V CA 1.286 63.590 62.300 0.006 0.000 0.641 168 V CB -2.560 29.273 31.823 0.016 0.000 0.286 168 V HN 0.762 nan 8.190 nan 0.000 0.939 169 R N 0.569 121.064 120.500 -0.009 0.000 2.171 169 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 169 R C 0.870 177.166 176.300 -0.008 0.000 1.113 169 R CA 1.453 57.547 56.100 -0.010 0.000 0.887 169 R CB -0.312 29.978 30.300 -0.016 0.000 0.830 169 R HN 0.711 nan 8.270 nan 0.000 0.432 170 T N 0.318 114.861 114.554 -0.019 0.000 0.544 170 T HA -0.067 4.283 4.350 -0.000 0.000 0.774 170 T C -0.851 173.849 174.700 -0.001 0.000 0.992 170 T CA 0.289 62.380 62.100 -0.015 0.000 4.075 170 T CB -0.036 68.839 68.868 0.011 0.000 2.302 170 T HN 0.179 nan 8.240 nan 0.000 0.398 171 K N 2.154 122.556 120.400 0.003 0.000 2.306 171 K HA 0.531 4.851 4.320 -0.000 0.000 0.236 171 K C 0.772 177.421 176.600 0.083 0.000 1.013 171 K CA -0.862 55.443 56.287 0.030 0.000 0.857 171 K CB 1.457 33.967 32.500 0.017 0.000 1.214 171 K HN 0.689 nan 8.250 nan 0.000 0.449 172 E N 0.317 120.562 120.200 0.075 0.000 2.585 172 E HA 0.197 4.547 4.350 -0.000 0.000 0.256 172 E C -0.347 176.328 176.600 0.124 0.000 1.383 172 E CA -0.318 56.133 56.400 0.085 0.000 1.029 172 E CB 0.448 30.177 29.700 0.048 0.000 1.044 172 E HN 0.560 nan 8.360 nan 0.000 0.595 173 A N 1.443 124.307 122.820 0.073 0.000 2.309 173 A HA 0.101 4.421 4.320 -0.000 0.000 0.290 173 A C 0.065 177.667 177.584 0.030 0.000 1.206 173 A CA -0.272 51.786 52.037 0.035 0.000 0.850 173 A CB 0.141 19.117 19.000 -0.041 0.000 1.118 173 A HN 0.494 nan 8.150 nan 0.000 0.523 174 K N 3.009 123.438 120.400 0.049 0.000 2.404 174 K HA -0.087 4.233 4.320 -0.000 0.000 0.271 174 K C 0.256 176.865 176.600 0.014 0.000 1.130 174 K CA 0.153 56.463 56.287 0.038 0.000 1.181 174 K CB 0.376 32.903 32.500 0.046 0.000 0.840 174 K HN 0.598 nan 8.250 nan 0.000 0.483 175 K N 5.276 125.685 120.400 0.014 0.000 2.361 175 K HA -0.046 4.274 4.320 -0.000 0.000 0.283 175 K C -0.513 176.090 176.600 0.005 0.000 1.078 175 K CA 0.211 56.502 56.287 0.006 0.000 1.041 175 K CB 0.243 32.748 32.500 0.008 0.000 0.932 175 K HN 0.470 nan 8.250 nan 0.000 0.462 176 K N 0.000 120.400 120.400 0.000 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.287 56.287 0.000 0.000 0.838 176 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543