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 3ofd_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 0.000 174.679 174.600 0.132 0.000 1.055 1 S CA 0.000 58.366 58.200 0.277 0.000 1.107 1 S CB 0.000 63.399 63.200 0.331 0.000 0.593 2 R N -0.763 119.793 120.500 0.094 0.000 4.010 2 R HA -0.199 4.141 4.340 -0.000 0.000 0.409 2 R C 0.746 177.083 176.300 0.062 0.000 1.120 2 R CA 1.990 58.118 56.100 0.046 0.000 1.244 2 R CB -2.371 27.937 30.300 0.013 0.000 1.799 2 R HN 1.215 nan 8.270 nan 0.000 0.559 3 V N -6.277 113.694 119.914 0.094 0.000 3.309 3 V HA 0.446 4.566 4.120 -0.000 0.000 0.268 3 V C 1.383 177.546 176.094 0.115 0.000 1.631 3 V CA 0.699 63.052 62.300 0.088 0.000 1.018 3 V CB 0.314 32.187 31.823 0.082 0.000 0.841 3 V HN 0.154 nan 8.190 nan 0.000 0.418 4 A N 0.861 123.778 122.820 0.160 0.000 2.239 4 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 4 A C 1.931 179.588 177.584 0.122 0.000 1.171 4 A CA 1.098 53.248 52.037 0.189 0.000 0.768 4 A CB -0.355 18.795 19.000 0.250 0.000 0.790 4 A HN 0.437 nan 8.150 nan 0.000 0.478 5 K N 0.097 120.551 120.400 0.091 0.000 2.242 5 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 5 K C 1.013 177.598 176.600 -0.026 0.000 1.050 5 K CA 0.776 57.084 56.287 0.034 0.000 0.981 5 K CB -0.866 31.667 32.500 0.054 0.000 0.795 5 K HN 0.352 nan 8.250 nan 0.000 0.477 6 A N 3.978 126.797 122.820 -0.002 0.000 2.550 6 A HA 0.064 4.384 4.320 -0.000 0.000 0.263 6 A C -1.724 175.813 177.584 -0.078 0.000 1.065 6 A CA -0.574 51.451 52.037 -0.020 0.000 0.786 6 A CB -0.151 18.860 19.000 0.017 0.000 0.985 6 A HN -0.001 nan 8.150 nan 0.000 0.518 7 P HA 0.145 nan 4.420 nan 0.000 0.247 7 P C 0.929 178.133 177.300 -0.159 0.000 1.225 7 P CA 0.719 63.707 63.100 -0.185 0.000 0.768 7 P CB 0.061 31.668 31.700 -0.154 0.000 1.020 8 V N -4.648 115.223 119.914 -0.072 0.000 0.473 8 V HA -0.319 3.801 4.120 -0.000 0.000 0.092 8 V C 0.777 176.867 176.094 -0.006 0.000 2.433 8 V CA 1.330 63.626 62.300 -0.007 0.000 3.661 8 V CB -2.054 29.784 31.823 0.025 0.000 0.941 8 V HN -0.006 nan 8.190 nan 0.000 0.987 9 V N -0.153 119.737 119.914 -0.040 0.000 3.493 9 V HA -0.052 4.068 4.120 -0.000 0.000 0.498 9 V C -0.504 175.595 176.094 0.010 0.000 0.682 9 V CA 1.070 63.354 62.300 -0.027 0.000 2.046 9 V CB -0.397 31.414 31.823 -0.019 0.000 2.479 9 V HN 2.095 nan 8.190 nan 0.000 0.507 10 V N 4.993 124.922 119.914 0.024 0.000 2.808 10 V HA 1.003 5.123 4.120 -0.000 0.000 0.308 10 V C -1.481 174.642 176.094 0.049 0.000 1.099 10 V CA -0.635 61.699 62.300 0.057 0.000 0.920 10 V CB 2.000 33.895 31.823 0.121 0.000 1.014 10 V HN 0.780 nan 8.190 nan 0.000 0.425 11 P HA 0.714 nan 4.420 nan 0.000 0.340 11 P C 0.064 177.380 177.300 0.026 0.000 1.327 11 P CA -0.118 62.996 63.100 0.024 0.000 0.823 11 P CB 1.032 32.739 31.700 0.011 0.000 1.953 12 A N -2.236 120.593 122.820 0.015 0.000 2.280 12 A HA 0.506 4.826 4.320 -0.000 0.000 0.268 12 A C 1.282 178.871 177.584 0.008 0.000 1.111 12 A CA 0.484 52.527 52.037 0.011 0.000 0.814 12 A CB -0.944 18.059 19.000 0.006 0.000 1.093 12 A HN 0.877 nan 8.150 nan 0.000 0.498 13 G N -1.710 107.092 108.800 0.003 0.000 2.609 13 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 13 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 13 G C 0.952 175.852 174.900 0.001 0.000 1.177 13 G CA 1.021 46.121 45.100 0.001 0.000 0.707 13 G HN 2.399 nan 8.290 nan 0.000 0.513 14 V N -0.137 119.781 119.914 0.008 0.000 2.814 14 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 14 V C 1.131 177.220 176.094 -0.008 0.000 1.089 14 V CA 1.500 63.807 62.300 0.011 0.000 1.212 14 V CB 1.337 33.180 31.823 0.033 0.000 0.912 14 V HN 0.454 nan 8.190 nan 0.000 0.497 15 D N 2.319 122.712 120.400 -0.012 0.000 2.527 15 D HA 0.037 4.677 4.640 -0.000 0.000 0.249 15 D C 0.639 176.899 176.300 -0.066 0.000 1.029 15 D CA 1.327 55.308 54.000 -0.032 0.000 0.951 15 D CB 0.159 40.948 40.800 -0.018 0.000 1.093 15 D HN 0.951 nan 8.370 nan 0.000 0.464 16 V N 0.454 120.343 119.914 -0.041 0.000 5.998 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 16 V C -0.410 175.639 176.094 -0.075 0.000 0.630 16 V CA 0.530 62.796 62.300 -0.057 0.000 0.750 16 V CB -1.522 30.198 31.823 -0.171 0.000 0.744 16 V HN 0.297 nan 8.190 nan 0.000 0.481 17 K N 3.300 123.681 120.400 -0.032 0.000 2.449 17 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 17 K C -0.471 176.124 176.600 -0.009 0.000 0.989 17 K CA -0.585 55.685 56.287 -0.028 0.000 0.916 17 K CB 1.471 33.956 32.500 -0.024 0.000 1.136 17 K HN 0.608 nan 8.250 nan 0.000 0.439 18 I N 4.880 125.447 120.570 -0.003 0.000 2.291 18 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 18 I C 0.270 176.386 176.117 -0.001 0.000 1.064 18 I CA 0.016 61.320 61.300 0.007 0.000 1.269 18 I CB 0.456 38.471 38.000 0.025 0.000 1.418 18 I HN 0.757 nan 8.210 nan 0.000 0.485 19 N N 5.084 123.782 118.700 -0.004 0.000 2.142 19 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 19 N C 1.193 176.699 175.510 -0.006 0.000 1.023 19 N CA 1.157 54.203 53.050 -0.006 0.000 0.852 19 N CB 0.206 38.688 38.487 -0.007 0.000 0.998 19 N HN 0.909 nan 8.380 nan 0.000 0.424 20 G N -0.611 108.185 108.800 -0.007 0.000 4.220 20 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.197 20 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.197 20 G C 0.831 175.723 174.900 -0.014 0.000 1.518 20 G CA -0.297 44.798 45.100 -0.009 0.000 0.955 20 G HN 0.069 nan 8.290 nan 0.000 0.353 21 Q N 0.243 120.035 119.800 -0.014 0.000 2.387 21 Q HA 0.396 4.736 4.340 -0.000 0.000 0.208 21 Q C 1.319 177.305 176.000 -0.022 0.000 0.935 21 Q CA 0.998 56.791 55.803 -0.017 0.000 0.891 21 Q CB 0.820 29.551 28.738 -0.012 0.000 1.007 21 Q HN 0.419 nan 8.270 nan 0.000 0.548 22 V N 0.935 120.838 119.914 -0.018 0.000 3.109 22 V HA 0.457 4.577 4.120 -0.000 0.000 0.317 22 V C 0.356 176.438 176.094 -0.019 0.000 1.074 22 V CA -0.481 61.807 62.300 -0.019 0.000 1.033 22 V CB 1.762 33.577 31.823 -0.013 0.000 1.111 22 V HN 0.099 nan 8.190 nan 0.000 0.458 23 I N 1.095 121.653 120.570 -0.019 0.000 2.722 23 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 23 I C -0.865 175.249 176.117 -0.005 0.000 1.161 23 I CA -0.313 60.979 61.300 -0.013 0.000 1.032 23 I CB 2.786 40.770 38.000 -0.026 0.000 1.244 23 I HN 0.837 nan 8.210 nan 0.000 0.421 24 T N 2.816 117.371 114.554 0.002 0.000 3.011 24 T HA 0.657 5.007 4.350 -0.000 0.000 0.303 24 T C -0.897 173.810 174.700 0.012 0.000 0.997 24 T CA -0.513 61.590 62.100 0.006 0.000 1.007 24 T CB 1.547 70.416 68.868 0.001 0.000 1.017 24 T HN 0.177 nan 8.240 nan 0.000 0.443 25 I N 3.052 123.634 120.570 0.020 0.000 2.390 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.283 25 I C 0.097 176.225 176.117 0.019 0.000 1.016 25 I CA -0.636 60.678 61.300 0.025 0.000 1.151 25 I CB 1.617 39.643 38.000 0.044 0.000 1.293 25 I HN 0.536 nan 8.210 nan 0.000 0.458 26 K N 4.696 125.102 120.400 0.010 0.000 2.234 26 K HA 0.689 5.009 4.320 -0.000 0.000 0.282 26 K C -0.003 176.601 176.600 0.008 0.000 1.039 26 K CA -0.046 56.245 56.287 0.008 0.000 0.928 26 K CB 1.244 33.745 32.500 0.001 0.000 1.039 26 K HN 0.770 nan 8.250 nan 0.000 0.470 27 G N 2.370 111.175 108.800 0.008 0.000 3.243 27 G HA2 0.286 4.246 3.960 -0.000 0.000 0.248 27 G HA3 0.286 4.246 3.960 -0.000 0.000 0.248 27 G C -0.392 174.508 174.900 0.001 0.000 1.267 27 G CA -0.508 44.594 45.100 0.004 0.000 0.906 27 G HN 0.545 nan 8.290 nan 0.000 0.592 28 K N -0.450 119.947 120.400 -0.004 0.000 2.374 28 K HA 0.208 4.528 4.320 -0.000 0.000 0.196 28 K C 0.655 177.252 176.600 -0.005 0.000 1.023 28 K CA 0.261 56.545 56.287 -0.005 0.000 1.103 28 K CB 0.537 33.032 32.500 -0.009 0.000 0.848 28 K HN 0.305 nan 8.250 nan 0.000 0.528 29 N N -0.040 118.658 118.700 -0.003 0.000 1.893 29 N HA -0.001 4.739 4.740 -0.000 0.000 0.232 29 N C -0.336 175.181 175.510 0.011 0.000 1.392 29 N CA 0.085 53.136 53.050 0.001 0.000 0.801 29 N CB 1.030 39.513 38.487 -0.006 0.000 1.084 29 N HN 0.080 nan 8.380 nan 0.000 0.479 30 G N 0.843 109.651 108.800 0.013 0.000 2.922 30 G HA2 0.205 4.165 3.960 -0.000 0.000 0.335 30 G HA3 0.205 4.165 3.960 -0.000 0.000 0.335 30 G C -0.755 174.156 174.900 0.019 0.000 1.016 30 G CA -0.359 44.755 45.100 0.024 0.000 1.306 30 G HN 0.270 nan 8.290 nan 0.000 0.465 31 E N 2.280 122.490 120.200 0.016 0.000 1.795 31 E HA 0.235 4.585 4.350 -0.000 0.000 0.261 31 E C -0.215 176.392 176.600 0.012 0.000 1.238 31 E CA -0.458 55.949 56.400 0.011 0.000 1.001 31 E CB -0.162 29.543 29.700 0.009 0.000 1.065 31 E HN 0.374 nan 8.360 nan 0.000 0.418 32 L N 3.104 124.334 121.223 0.011 0.000 3.000 32 L HA -0.190 4.150 4.340 -0.000 0.000 0.682 32 L C -0.022 176.856 176.870 0.014 0.000 1.047 32 L CA 1.258 56.104 54.840 0.010 0.000 1.334 32 L CB -2.033 40.030 42.059 0.006 0.000 1.859 32 L HN 0.534 nan 8.230 nan 0.000 0.890 33 T N 0.639 115.204 114.554 0.019 0.000 2.875 33 T HA 0.621 4.971 4.350 -0.000 0.000 0.307 33 T C 0.579 175.288 174.700 0.015 0.000 1.013 33 T CA -1.090 61.024 62.100 0.023 0.000 0.970 33 T CB 0.676 69.566 68.868 0.037 0.000 0.986 33 T HN 0.355 nan 8.240 nan 0.000 0.536 34 R N 2.580 123.085 120.500 0.009 0.000 2.539 34 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 34 R C -0.106 176.192 176.300 -0.003 0.000 1.077 34 R CA -0.543 55.558 56.100 0.001 0.000 1.097 34 R CB -0.099 30.201 30.300 -0.000 0.000 1.018 34 R HN 0.809 nan 8.270 nan 0.000 0.483 35 T N -0.541 114.007 114.554 -0.011 0.000 3.578 35 T HA 0.318 4.668 4.350 -0.000 0.000 0.343 35 T C -0.575 174.108 174.700 -0.029 0.000 1.126 35 T CA -0.960 61.127 62.100 -0.021 0.000 1.092 35 T CB 0.840 69.692 68.868 -0.026 0.000 1.160 35 T HN 0.153 nan 8.240 nan 0.000 0.469 36 L N 2.944 124.151 121.223 -0.028 0.000 2.357 36 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 36 L C 0.533 177.380 176.870 -0.039 0.000 1.080 36 L CA -0.162 54.660 54.840 -0.029 0.000 0.803 36 L CB 0.666 42.713 42.059 -0.020 0.000 1.174 36 L HN 0.673 nan 8.230 nan 0.000 0.443 37 N N -0.035 118.641 118.700 -0.040 0.000 2.563 37 N HA 0.429 5.169 4.740 -0.000 0.000 0.288 37 N C 0.085 175.577 175.510 -0.028 0.000 1.246 37 N CA -0.421 52.600 53.050 -0.048 0.000 0.946 37 N CB 1.271 39.721 38.487 -0.061 0.000 1.213 37 N HN 0.722 nan 8.380 nan 0.000 0.578 38 D N -1.629 118.756 120.400 -0.024 0.000 2.318 38 D HA 0.235 4.875 4.640 -0.000 0.000 0.294 38 D C -0.732 175.576 176.300 0.013 0.000 1.091 38 D CA 0.016 54.014 54.000 -0.003 0.000 0.883 38 D CB 0.565 41.366 40.800 0.002 0.000 1.545 38 D HN 0.426 nan 8.370 nan 0.000 0.513 39 A N 0.704 123.524 122.820 -0.000 0.000 2.045 39 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 39 A C -0.716 176.847 177.584 -0.034 0.000 1.052 39 A CA -0.157 51.882 52.037 0.005 0.000 0.961 39 A CB -0.029 19.019 19.000 0.081 0.000 1.350 39 A HN 0.480 nan 8.150 nan 0.000 0.352 40 V N -1.145 118.730 119.914 -0.064 0.000 3.150 40 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 40 V C -0.356 175.688 176.094 -0.083 0.000 1.556 40 V CA -0.484 61.764 62.300 -0.087 0.000 0.987 40 V CB 1.529 33.297 31.823 -0.092 0.000 1.030 40 V HN 0.839 nan 8.190 nan 0.000 0.483 41 E N 0.211 120.376 120.200 -0.058 0.000 3.909 41 E HA 0.414 4.764 4.350 -0.000 0.000 0.236 41 E C -0.839 175.804 176.600 0.072 0.000 1.222 41 E CA -0.198 56.184 56.400 -0.029 0.000 1.205 41 E CB 1.235 30.887 29.700 -0.080 0.000 1.249 41 E HN 0.986 nan 8.360 nan 0.000 0.411 42 V N 2.577 122.553 119.914 0.102 0.000 2.509 42 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 42 V C -0.719 175.523 176.094 0.247 0.000 1.014 42 V CA 0.759 63.235 62.300 0.293 0.000 1.127 42 V CB 0.166 32.068 31.823 0.132 0.000 0.925 42 V HN 0.370 nan 8.190 nan 0.000 0.480 43 K N 5.467 126.027 120.400 0.267 0.000 2.435 43 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 43 K C 0.005 176.644 176.600 0.064 0.000 0.954 43 K CA -0.846 55.502 56.287 0.102 0.000 0.820 43 K CB 1.911 34.417 32.500 0.011 0.000 1.292 43 K HN 0.779 nan 8.250 nan 0.000 0.436 44 H N 1.004 120.063 119.070 -0.018 0.000 3.046 44 H HA 0.140 4.696 4.556 -0.000 0.000 0.262 44 H C 0.830 176.129 175.328 -0.048 0.000 1.044 44 H CA 1.132 57.158 56.048 -0.036 0.000 1.209 44 H CB 0.845 30.610 29.762 0.004 0.000 1.507 44 H HN 0.871 nan 8.280 nan 0.000 0.507 45 A N 1.199 124.014 122.820 -0.009 0.000 1.888 45 A HA -0.369 3.951 4.320 -0.000 0.000 0.344 45 A C 1.146 178.761 177.584 0.051 0.000 1.767 45 A CA 2.554 54.573 52.037 -0.030 0.000 1.063 45 A CB -1.490 17.442 19.000 -0.113 0.000 1.470 45 A HN 0.545 nan 8.150 nan 0.000 0.706 46 D N -4.333 116.087 120.400 0.034 0.000 1.664 46 D HA 0.125 4.765 4.640 -0.000 0.000 0.621 46 D C 0.389 176.794 176.300 0.175 0.000 0.872 46 D CA 0.591 54.684 54.000 0.156 0.000 1.120 46 D CB -0.238 40.598 40.800 0.060 0.000 1.606 46 D HN 0.421 nan 8.370 nan 0.000 0.511 47 N N 0.178 118.841 118.700 -0.063 0.000 2.194 47 N HA 0.125 4.865 4.740 -0.000 0.000 0.231 47 N C 0.426 175.793 175.510 -0.239 0.000 1.247 47 N CA 0.461 53.478 53.050 -0.054 0.000 0.884 47 N CB 1.968 40.447 38.487 -0.014 0.000 1.146 47 N HN 0.331 nan 8.380 nan 0.000 0.516 48 T N -1.962 112.285 114.554 -0.511 0.000 2.412 48 T HA 0.639 4.989 4.350 -0.000 0.000 0.202 48 T C -0.505 173.814 174.700 -0.634 0.000 0.848 48 T CA -0.491 61.351 62.100 -0.430 0.000 1.196 48 T CB 1.113 69.815 68.868 -0.278 0.000 2.323 48 T HN -0.122 nan 8.240 nan 0.000 0.482 49 L N 0.900 121.857 121.223 -0.444 0.000 3.953 49 L HA 0.343 4.683 4.340 -0.000 0.000 0.212 49 L C -1.311 175.152 176.870 -0.678 0.000 1.067 49 L CA 0.092 54.694 54.840 -0.396 0.000 1.376 49 L CB -0.151 41.824 42.059 -0.140 0.000 1.648 49 L HN 0.922 nan 8.230 nan 0.000 0.727 50 T N 2.464 116.631 114.554 -0.645 0.000 2.855 50 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 50 T C -0.331 173.939 174.700 -0.716 0.000 1.007 50 T CA -0.123 61.514 62.100 -0.773 0.000 1.009 50 T CB 1.227 69.888 68.868 -0.346 0.000 0.983 50 T HN 0.193 nan 8.240 nan 0.000 0.455 51 F N -0.019 119.909 119.950 -0.036 0.000 2.631 51 F HA 0.924 5.451 4.527 -0.000 0.000 0.350 51 F C 0.876 176.597 175.800 -0.131 0.000 1.080 51 F CA -1.035 56.925 58.000 -0.067 0.000 1.026 51 F CB 1.063 40.032 39.000 -0.051 0.000 1.347 51 F HN 0.795 nan 8.300 nan 0.000 0.501 52 G N -0.973 107.837 108.800 0.016 0.000 2.687 52 G HA2 0.659 4.619 3.960 -0.000 0.000 0.291 52 G HA3 0.659 4.619 3.960 -0.000 0.000 0.291 52 G C -3.268 171.446 174.900 -0.311 0.000 1.420 52 G CA -1.463 43.474 45.100 -0.273 0.000 0.796 52 G HN 0.364 nan 8.290 nan 0.000 0.485 53 P HA 0.513 nan 4.420 nan 0.000 0.338 53 P C -0.721 176.406 177.300 -0.289 0.000 1.308 53 P CA -0.422 62.436 63.100 -0.404 0.000 0.753 53 P CB 1.488 32.813 31.700 -0.625 0.000 1.579 54 R N -2.077 118.286 120.500 -0.228 0.000 2.831 54 R HA 0.289 4.629 4.340 -0.000 0.000 0.266 54 R C -0.504 175.650 176.300 -0.243 0.000 1.051 54 R CA -0.825 55.118 56.100 -0.262 0.000 0.943 54 R CB 0.562 30.651 30.300 -0.351 0.000 1.228 54 R HN 0.409 nan 8.270 nan 0.000 0.467 55 D N 1.043 121.268 120.400 -0.293 0.000 2.356 55 D HA 0.034 4.674 4.640 -0.000 0.000 0.272 55 D C 0.412 176.703 176.300 -0.015 0.000 1.337 55 D CA 1.260 55.175 54.000 -0.142 0.000 0.970 55 D CB 0.213 40.941 40.800 -0.119 0.000 1.092 55 D HN 0.720 nan 8.370 nan 0.000 0.516 56 G N 3.626 112.499 108.800 0.123 0.000 2.350 56 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.298 56 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.298 56 G C -0.217 174.957 174.900 0.457 0.000 1.037 56 G CA 0.356 45.597 45.100 0.235 0.000 1.074 56 G HN 0.607 nan 8.290 nan 0.000 0.511 57 Y N -0.714 119.609 120.300 0.039 0.000 2.805 57 Y HA 0.669 5.219 4.550 -0.000 0.000 0.321 57 Y C 0.995 176.919 175.900 0.039 0.000 1.203 57 Y CA -0.998 57.119 58.100 0.028 0.000 1.165 57 Y CB 1.177 39.644 38.460 0.012 0.000 1.371 57 Y HN 0.494 nan 8.280 nan 0.000 0.564 58 A N 1.025 123.939 122.820 0.157 0.000 2.462 58 A HA 0.099 4.419 4.320 -0.000 0.000 0.243 58 A C -0.346 177.309 177.584 0.117 0.000 1.076 58 A CA -0.129 51.962 52.037 0.090 0.000 0.773 58 A CB -0.562 18.462 19.000 0.040 0.000 1.010 58 A HN 0.814 nan 8.150 nan 0.000 0.493 59 D N 1.224 121.685 120.400 0.102 0.000 3.498 59 D HA -0.050 4.590 4.640 -0.000 0.000 0.192 59 D C 0.506 176.893 176.300 0.146 0.000 1.262 59 D CA 1.102 55.172 54.000 0.118 0.000 0.658 59 D CB -1.705 39.145 40.800 0.084 0.000 0.962 59 D HN 0.797 nan 8.370 nan 0.000 0.432 60 G N -1.297 107.618 108.800 0.192 0.000 2.684 60 G HA2 0.293 4.253 3.960 -0.000 0.000 0.255 60 G HA3 0.293 4.253 3.960 -0.000 0.000 0.255 60 G C 0.520 175.612 174.900 0.320 0.000 1.219 60 G CA -0.122 45.072 45.100 0.157 0.000 0.901 60 G HN 0.472 nan 8.290 nan 0.000 0.548 61 W N -1.386 119.939 121.300 0.043 0.000 0.900 61 W HA -0.354 4.306 4.660 -0.000 0.000 0.229 61 W C 2.316 178.862 176.519 0.043 0.000 1.073 61 W CA 2.477 59.849 57.345 0.045 0.000 1.115 61 W CB -1.713 27.769 29.460 0.036 0.000 1.738 61 W HN 0.799 nan 8.180 nan 0.000 0.519 62 A N -0.648 122.342 122.820 0.283 0.000 2.172 62 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 62 A C 1.757 179.405 177.584 0.107 0.000 1.154 62 A CA 2.004 54.138 52.037 0.162 0.000 0.701 62 A CB -0.481 18.595 19.000 0.127 0.000 0.789 62 A HN 0.470 nan 8.150 nan 0.000 0.465 63 Q N -1.480 118.376 119.800 0.094 0.000 2.356 63 Q HA 0.415 4.755 4.340 -0.000 0.000 0.205 63 Q C 1.538 177.546 176.000 0.012 0.000 0.901 63 Q CA 0.964 56.792 55.803 0.041 0.000 0.938 63 Q CB -0.048 28.709 28.738 0.032 0.000 1.081 63 Q HN 0.504 nan 8.270 nan 0.000 0.517 64 A N -1.130 121.715 122.820 0.042 0.000 1.963 64 A HA 0.304 4.624 4.320 -0.000 0.000 0.207 64 A C 2.048 179.699 177.584 0.111 0.000 1.243 64 A CA 0.679 52.742 52.037 0.044 0.000 0.728 64 A CB -0.772 18.258 19.000 0.050 0.000 0.895 64 A HN 0.421 nan 8.150 nan 0.000 0.467 65 G N 0.277 109.161 108.800 0.140 0.000 2.442 65 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 65 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 65 G C 1.746 176.705 174.900 0.099 0.000 1.141 65 G CA 2.284 47.470 45.100 0.144 0.000 0.763 65 G HN 0.662 nan 8.290 nan 0.000 0.554 66 T N -0.733 113.857 114.554 0.061 0.000 2.770 66 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 66 T C 2.613 177.310 174.700 -0.006 0.000 1.039 66 T CA 1.745 63.861 62.100 0.028 0.000 1.142 66 T CB -0.530 68.346 68.868 0.014 0.000 0.868 66 T HN 0.365 nan 8.240 nan 0.000 0.435 67 A N 1.979 124.764 122.820 -0.058 0.000 1.978 67 A HA -0.101 4.220 4.320 -0.000 0.000 0.220 67 A C 2.546 180.011 177.584 -0.197 0.000 1.170 67 A CA 1.634 53.557 52.037 -0.191 0.000 0.636 67 A CB -0.783 18.016 19.000 -0.335 0.000 0.810 67 A HN 0.423 nan 8.150 nan 0.000 0.448 68 R N -0.205 120.311 120.500 0.027 0.000 2.057 68 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 68 R C 2.346 178.756 176.300 0.182 0.000 1.136 68 R CA 1.586 57.880 56.100 0.325 0.000 0.952 68 R CB -0.840 29.717 30.300 0.428 0.000 0.848 68 R HN 0.426 nan 8.270 nan 0.000 0.430 69 A N 1.345 124.233 122.820 0.114 0.000 1.978 69 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 69 A C 2.170 179.797 177.584 0.071 0.000 1.170 69 A CA 1.809 53.898 52.037 0.087 0.000 0.636 69 A CB -0.419 18.618 19.000 0.062 0.000 0.810 69 A HN 0.418 nan 8.150 nan 0.000 0.448 70 L N -3.080 118.168 121.223 0.040 0.000 2.168 70 L HA 0.230 4.570 4.340 -0.000 0.000 0.203 70 L C 2.005 178.902 176.870 0.044 0.000 1.078 70 L CA 0.943 55.797 54.840 0.024 0.000 0.780 70 L CB -0.794 41.257 42.059 -0.014 0.000 0.939 70 L HN 0.169 nan 8.230 nan 0.000 0.451 71 L N 1.584 122.823 121.223 0.028 0.000 2.109 71 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 71 L C 2.454 179.406 176.870 0.137 0.000 1.086 71 L CA 2.098 56.969 54.840 0.051 0.000 0.760 71 L CB -1.064 40.972 42.059 -0.038 0.000 0.910 71 L HN 0.789 nan 8.230 nan 0.000 0.437 72 N N -0.416 118.387 118.700 0.171 0.000 2.250 72 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 72 N C 1.665 177.265 175.510 0.150 0.000 1.017 72 N CA 1.657 54.806 53.050 0.164 0.000 0.866 72 N CB -0.407 38.176 38.487 0.159 0.000 0.985 72 N HN 0.409 nan 8.380 nan 0.000 0.429 73 S N 0.071 115.876 115.700 0.176 0.000 2.453 73 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 73 S C 2.114 176.928 174.600 0.358 0.000 1.005 73 S CA 0.322 58.693 58.200 0.286 0.000 0.949 73 S CB -0.410 62.946 63.200 0.261 0.000 0.774 73 S HN 0.293 nan 8.310 nan 0.000 0.510 74 M N 1.045 120.775 119.600 0.216 0.000 2.200 74 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 74 M C 1.885 178.269 176.300 0.141 0.000 1.066 74 M CA 1.193 56.605 55.300 0.188 0.000 1.127 74 M CB -0.195 32.471 32.600 0.109 0.000 1.379 74 M HN 0.274 nan 8.290 nan 0.000 0.420 75 V N 0.590 120.573 119.914 0.115 0.000 2.548 75 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 75 V C 2.057 178.166 176.094 0.025 0.000 1.055 75 V CA 1.012 63.357 62.300 0.075 0.000 1.065 75 V CB -0.543 31.334 31.823 0.090 0.000 0.681 75 V HN 0.437 nan 8.190 nan 0.000 0.462 76 I N 0.821 121.398 120.570 0.012 0.000 3.291 76 I HA 0.018 4.188 4.170 -0.000 0.000 0.279 76 I C 2.145 178.077 176.117 -0.307 0.000 1.294 76 I CA 1.410 62.644 61.300 -0.110 0.000 1.428 76 I CB -1.506 36.439 38.000 -0.092 0.000 1.070 76 I HN 0.370 nan 8.210 nan 0.000 0.478 77 G N 0.582 109.267 108.800 -0.192 0.000 2.784 77 G HA2 0.091 4.051 3.960 -0.000 0.000 0.208 77 G HA3 0.091 4.051 3.960 -0.000 0.000 0.208 77 G C 1.557 176.427 174.900 -0.049 0.000 1.120 77 G CA 0.666 45.629 45.100 -0.229 0.000 0.774 77 G HN 0.299 nan 8.290 nan 0.000 0.528 78 V N -0.621 119.289 119.914 -0.007 0.000 2.871 78 V HA 0.140 4.260 4.120 -0.000 0.000 0.256 78 V C 1.536 177.620 176.094 -0.016 0.000 1.082 78 V CA 1.802 64.106 62.300 0.008 0.000 1.105 78 V CB -0.565 31.273 31.823 0.024 0.000 0.713 78 V HN 0.301 nan 8.190 nan 0.000 0.473 79 T N -3.273 111.256 114.554 -0.041 0.000 3.584 79 T HA 0.518 4.867 4.350 -0.000 0.000 0.259 79 T C 0.387 175.046 174.700 -0.068 0.000 1.009 79 T CA 0.121 62.197 62.100 -0.041 0.000 1.103 79 T CB 0.705 69.558 68.868 -0.024 0.000 1.099 79 T HN 0.441 nan 8.240 nan 0.000 0.539 80 E N 0.392 120.532 120.200 -0.099 0.000 2.094 80 E HA 0.286 4.636 4.350 -0.000 0.000 0.254 80 E C 0.559 177.076 176.600 -0.138 0.000 1.086 80 E CA 0.963 57.289 56.400 -0.123 0.000 1.741 80 E CB 0.745 30.345 29.700 -0.167 0.000 3.572 80 E HN 0.857 nan 8.360 nan 0.000 0.995 81 G N 0.785 109.456 108.800 -0.215 0.000 2.541 81 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 81 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 81 G C -1.002 173.709 174.900 -0.314 0.000 1.286 81 G CA -0.264 44.740 45.100 -0.160 0.000 0.894 81 G HN 0.032 nan 8.290 nan 0.000 0.575 82 F N 0.479 120.440 119.950 0.017 0.000 2.598 82 F HA 0.748 5.275 4.527 -0.000 0.000 0.327 82 F C 1.579 177.392 175.800 0.022 0.000 1.057 82 F CA 0.252 58.264 58.000 0.020 0.000 0.957 82 F CB 1.854 40.867 39.000 0.022 0.000 1.278 82 F HN 0.907 nan 8.300 nan 0.000 0.484 83 T N -0.152 114.578 114.554 0.292 0.000 2.895 83 T HA 0.412 4.762 4.350 -0.000 0.000 0.386 83 T C -0.658 174.122 174.700 0.133 0.000 1.112 83 T CA -0.409 61.788 62.100 0.162 0.000 1.070 83 T CB 0.333 69.284 68.868 0.139 0.000 1.319 83 T HN 0.651 nan 8.240 nan 0.000 0.519 84 K N -0.561 119.904 120.400 0.107 0.000 2.736 84 K HA 0.438 4.758 4.320 -0.000 0.000 0.290 84 K C -1.987 174.676 176.600 0.106 0.000 1.033 84 K CA -1.076 55.271 56.287 0.101 0.000 0.852 84 K CB 1.255 33.802 32.500 0.079 0.000 1.494 84 K HN 1.215 nan 8.250 nan 0.000 0.378 85 K N -0.230 120.244 120.400 0.123 0.000 3.189 85 K HA 0.341 4.661 4.320 -0.000 0.000 0.368 85 K C -1.580 175.131 176.600 0.186 0.000 1.185 85 K CA -0.944 55.427 56.287 0.141 0.000 0.941 85 K CB 0.248 32.831 32.500 0.139 0.000 1.325 85 K HN 0.500 nan 8.250 nan 0.000 0.411 86 L N 1.882 123.200 121.223 0.159 0.000 2.305 86 L HA 0.016 4.356 4.340 -0.000 0.000 0.269 86 L C -0.553 176.388 176.870 0.117 0.000 1.347 86 L CA -0.423 54.501 54.840 0.139 0.000 0.660 86 L CB 1.191 43.274 42.059 0.040 0.000 0.899 86 L HN 0.796 nan 8.230 nan 0.000 0.538 87 Q N 1.416 121.296 119.800 0.134 0.000 2.454 87 Q HA 0.591 4.931 4.340 -0.000 0.000 0.247 87 Q C -0.880 175.192 176.000 0.121 0.000 1.028 87 Q CA -0.338 55.529 55.803 0.107 0.000 0.910 87 Q CB 1.519 30.310 28.738 0.087 0.000 1.276 87 Q HN 0.332 nan 8.270 nan 0.000 0.489 88 L N -1.200 120.093 121.223 0.117 0.000 2.469 88 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 88 L C -1.342 175.585 176.870 0.095 0.000 1.006 88 L CA -1.082 53.850 54.840 0.153 0.000 0.832 88 L CB 1.777 43.981 42.059 0.242 0.000 1.421 88 L HN 0.457 nan 8.230 nan 0.000 0.410 89 V N 0.442 120.390 119.914 0.058 0.000 2.588 89 V HA 1.036 5.156 4.120 -0.000 0.000 0.304 89 V C 0.425 176.256 176.094 -0.439 0.000 1.042 89 V CA 0.550 62.781 62.300 -0.115 0.000 0.877 89 V CB 0.607 32.400 31.823 -0.050 0.000 0.996 89 V HN 1.377 nan 8.190 nan 0.000 0.425 90 G N 2.947 111.293 108.800 -0.756 0.000 2.591 90 G HA2 0.395 4.355 3.960 -0.000 0.000 0.104 90 G HA3 0.395 4.355 3.960 -0.000 0.000 0.104 90 G C -0.292 174.105 174.900 -0.839 0.000 1.097 90 G CA 0.594 44.960 45.100 -1.224 0.000 1.076 90 G HN 1.206 nan 8.290 nan 0.000 0.485 91 V N -1.875 117.566 119.914 -0.788 0.000 7.024 91 V HA 0.797 4.917 4.120 -0.000 0.000 0.231 91 V C 2.465 178.692 176.094 0.222 0.000 1.639 91 V CA 1.295 63.543 62.300 -0.086 0.000 0.732 91 V CB -0.143 31.719 31.823 0.066 0.000 1.808 91 V HN 1.947 nan 8.190 nan 0.000 0.333 92 G N -0.964 108.010 108.800 0.290 0.000 2.681 92 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.224 92 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.224 92 G C 0.637 175.712 174.900 0.292 0.000 1.100 92 G CA 1.425 46.664 45.100 0.232 0.000 0.743 92 G HN 0.782 nan 8.290 nan 0.000 0.612 93 Y N 1.833 122.162 120.300 0.047 0.000 2.288 93 Y HA -0.218 4.332 4.550 -0.000 0.000 0.427 93 Y C 1.641 177.571 175.900 0.050 0.000 1.120 93 Y CA 0.394 58.529 58.100 0.059 0.000 1.587 93 Y CB -0.501 37.993 38.460 0.056 0.000 1.158 93 Y HN 0.465 nan 8.280 nan 0.000 0.409 94 R N 2.345 122.929 120.500 0.141 0.000 2.917 94 R HA 0.959 5.299 4.340 -0.000 0.000 0.220 94 R C -0.676 175.671 176.300 0.079 0.000 1.485 94 R CA -0.670 55.488 56.100 0.097 0.000 1.037 94 R CB 1.408 31.748 30.300 0.067 0.000 1.929 94 R HN 0.456 nan 8.270 nan 0.000 0.526 95 A N -0.900 121.955 122.820 0.057 0.000 1.922 95 A HA 0.448 4.768 4.320 -0.000 0.000 0.272 95 A C -0.052 177.552 177.584 0.034 0.000 1.356 95 A CA -0.055 52.010 52.037 0.046 0.000 1.041 95 A CB 0.253 19.284 19.000 0.052 0.000 1.197 95 A HN 0.847 nan 8.150 nan 0.000 0.533 96 A N 1.208 124.045 122.820 0.027 0.000 1.968 96 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 96 A C 1.546 179.139 177.584 0.014 0.000 1.169 96 A CA 1.492 53.541 52.037 0.020 0.000 0.638 96 A CB -1.045 17.965 19.000 0.017 0.000 0.812 96 A HN 2.317 nan 8.150 nan 0.000 0.446 97 V N -1.978 117.943 119.914 0.011 0.000 5.827 97 V HA -0.255 3.865 4.120 -0.000 0.000 0.194 97 V C -0.240 175.854 176.094 0.000 0.000 0.697 97 V CA 1.450 63.751 62.300 0.003 0.000 0.531 97 V CB -2.520 29.306 31.823 0.006 0.000 0.266 97 V HN 0.507 nan 8.190 nan 0.000 0.447 98 K N 3.141 123.540 120.400 -0.003 0.000 2.307 98 K HA 0.505 4.825 4.320 -0.000 0.000 0.240 98 K C 1.523 178.119 176.600 -0.007 0.000 1.214 98 K CA 0.275 56.560 56.287 -0.003 0.000 1.149 98 K CB 0.481 32.980 32.500 -0.001 0.000 1.668 98 K HN 1.290 nan 8.250 nan 0.000 0.314 99 G N 2.864 111.660 108.800 -0.007 0.000 5.452 99 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.310 99 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.310 99 G C 0.700 175.589 174.900 -0.018 0.000 1.392 99 G CA 0.603 45.697 45.100 -0.010 0.000 0.942 99 G HN 0.633 nan 8.290 nan 0.000 0.776 100 N N 0.372 119.057 118.700 -0.024 0.000 2.166 100 N HA 0.218 4.958 4.740 -0.000 0.000 0.213 100 N C 0.420 175.899 175.510 -0.052 0.000 1.222 100 N CA 0.972 53.998 53.050 -0.040 0.000 0.900 100 N CB 0.453 38.917 38.487 -0.037 0.000 1.055 100 N HN 0.741 nan 8.380 nan 0.000 0.515 101 V N 2.566 122.459 119.914 -0.035 0.000 2.427 101 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 101 V C 0.340 176.417 176.094 -0.029 0.000 1.046 101 V CA -0.251 62.030 62.300 -0.031 0.000 0.970 101 V CB 0.531 32.345 31.823 -0.015 0.000 1.001 101 V HN 0.110 nan 8.190 nan 0.000 0.476 102 I N 5.330 125.876 120.570 -0.040 0.000 2.382 102 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 102 I C -0.475 175.654 176.117 0.020 0.000 1.007 102 I CA -0.248 61.041 61.300 -0.019 0.000 1.142 102 I CB 1.446 39.415 38.000 -0.053 0.000 1.289 102 I HN 0.612 nan 8.210 nan 0.000 0.453 103 N N 6.916 125.631 118.700 0.025 0.000 2.240 103 N HA 0.789 5.529 4.740 -0.000 0.000 0.302 103 N C -1.357 174.172 175.510 0.033 0.000 1.106 103 N CA -0.559 52.509 53.050 0.031 0.000 0.778 103 N CB 2.453 40.950 38.487 0.018 0.000 1.431 103 N HN 0.369 nan 8.380 nan 0.000 0.479 104 L N -0.101 121.136 121.223 0.024 0.000 2.409 104 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 104 L C -0.405 176.452 176.870 -0.022 0.000 0.992 104 L CA -0.895 53.952 54.840 0.012 0.000 0.817 104 L CB 2.203 44.278 42.059 0.027 0.000 1.350 104 L HN 0.466 nan 8.230 nan 0.000 0.411 105 S N 2.840 118.520 115.700 -0.033 0.000 2.457 105 S HA 0.506 4.976 4.470 -0.000 0.000 0.216 105 S C -0.236 174.237 174.600 -0.211 0.000 1.392 105 S CA -0.561 57.619 58.200 -0.034 0.000 1.102 105 S CB -0.264 62.952 63.200 0.027 0.000 1.114 105 S HN 0.541 nan 8.310 nan 0.000 0.484 106 L N 3.408 124.531 121.223 -0.165 0.000 3.084 106 L HA 0.471 4.811 4.340 -0.000 0.000 0.238 106 L C 1.284 177.910 176.870 -0.407 0.000 1.327 106 L CA -0.445 54.036 54.840 -0.597 0.000 1.094 106 L CB -0.199 41.725 42.059 -0.225 0.000 1.477 106 L HN 0.778 nan 8.230 nan 0.000 0.514 107 G N -0.396 108.244 108.800 -0.268 0.000 2.182 107 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 107 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 107 G C -0.210 174.320 174.900 -0.618 0.000 1.042 107 G CA -0.060 44.833 45.100 -0.346 0.000 0.775 107 G HN 0.315 nan 8.290 nan 0.000 0.501 108 F N -0.592 119.247 119.950 -0.185 0.000 2.732 108 F HA 0.711 5.238 4.527 0.000 0.000 0.394 108 F C 1.629 177.284 175.800 -0.242 0.000 1.194 108 F CA -0.144 57.691 58.000 -0.275 0.000 1.127 108 F CB 0.689 39.402 39.000 -0.478 0.000 1.470 108 F HN 0.092 nan 8.300 nan 0.000 0.505 109 S N -1.684 113.956 115.700 -0.099 0.000 2.620 109 S HA 0.092 4.562 4.470 -0.000 0.000 0.234 109 S C 0.424 174.996 174.600 -0.046 0.000 1.064 109 S CA -0.082 58.090 58.200 -0.046 0.000 0.920 109 S CB -0.754 62.458 63.200 0.020 0.000 0.826 109 S HN 0.618 nan 8.310 nan 0.000 0.557 110 H N 3.286 122.371 119.070 0.024 0.000 2.603 110 H HA 0.627 5.183 4.556 -0.000 0.000 0.370 110 H C -2.776 172.499 175.328 -0.088 0.000 1.225 110 H CA -1.608 54.414 56.048 -0.042 0.000 1.410 110 H CB -0.364 29.349 29.762 -0.082 0.000 1.495 110 H HN 0.228 nan 8.280 nan 0.000 0.602 111 P HA 0.128 nan 4.420 nan 0.000 0.317 111 P C 1.022 178.258 177.300 -0.106 0.000 1.301 111 P CA -0.813 62.249 63.100 -0.063 0.000 0.799 111 P CB 1.708 33.401 31.700 -0.013 0.000 1.344 112 V N -0.274 119.589 119.914 -0.084 0.000 2.255 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 112 V C 0.641 176.745 176.094 0.017 0.000 1.051 112 V CA 2.602 64.881 62.300 -0.035 0.000 1.018 112 V CB -1.434 30.497 31.823 0.180 0.000 0.641 112 V HN 0.692 nan 8.190 nan 0.000 0.445 113 D N -1.344 119.081 120.400 0.043 0.000 3.012 113 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 113 D C 0.327 176.697 176.300 0.118 0.000 1.167 113 D CA 1.264 55.291 54.000 0.044 0.000 0.854 113 D CB -1.459 39.340 40.800 -0.003 0.000 1.107 113 D HN 0.807 nan 8.370 nan 0.000 0.421 114 H N 0.761 119.868 119.070 0.061 0.000 2.638 114 H HA 0.241 4.797 4.556 -0.000 0.000 0.317 114 H C 0.841 176.190 175.328 0.036 0.000 1.006 114 H CA -0.569 55.523 56.048 0.072 0.000 1.222 114 H CB 1.275 31.130 29.762 0.156 0.000 1.419 114 H HN 0.013 nan 8.280 nan 0.000 0.489 115 Q N 5.588 125.211 119.800 -0.295 0.000 2.722 115 Q HA 0.290 4.630 4.340 -0.000 0.000 0.187 115 Q C -0.835 174.902 176.000 -0.438 0.000 1.110 115 Q CA -0.552 55.076 55.803 -0.291 0.000 0.798 115 Q CB 0.646 29.311 28.738 -0.122 0.000 3.872 115 Q HN 0.619 nan 8.270 nan 0.000 0.411 116 L N 1.100 122.194 121.223 -0.215 0.000 2.365 116 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 116 L C -2.039 174.789 176.870 -0.070 0.000 1.000 116 L CA -2.080 52.669 54.840 -0.152 0.000 0.819 116 L CB 1.952 43.950 42.059 -0.101 0.000 1.284 116 L HN 0.537 nan 8.230 nan 0.000 0.418 117 P HA 0.170 nan 4.420 nan 0.000 0.341 117 P C 0.927 178.225 177.300 -0.004 0.000 1.407 117 P CA -0.084 63.014 63.100 -0.004 0.000 0.837 117 P CB 0.236 31.946 31.700 0.016 0.000 2.024 118 A N -0.709 122.113 122.820 0.004 0.000 1.906 118 A HA -0.071 4.249 4.320 -0.000 0.000 0.222 118 A C 1.452 179.039 177.584 0.004 0.000 1.282 118 A CA 2.539 54.579 52.037 0.005 0.000 0.675 118 A CB -1.751 17.254 19.000 0.008 0.000 0.838 118 A HN 0.677 nan 8.150 nan 0.000 0.469 119 G N -2.267 106.537 108.800 0.006 0.000 4.695 119 G HA2 0.410 4.370 3.960 -0.000 0.000 0.229 119 G HA3 0.410 4.370 3.960 -0.000 0.000 0.229 119 G C -0.620 174.288 174.900 0.014 0.000 2.630 119 G CA 0.150 45.255 45.100 0.008 0.000 0.626 119 G HN 0.569 nan 8.290 nan 0.000 0.234 120 I N 3.305 123.880 120.570 0.008 0.000 2.668 120 I HA 0.347 4.517 4.170 -0.000 0.000 0.276 120 I C 0.639 176.757 176.117 0.002 0.000 1.139 120 I CA -0.113 61.196 61.300 0.015 0.000 1.133 120 I CB 0.630 38.641 38.000 0.019 0.000 1.327 120 I HN 0.306 nan 8.210 nan 0.000 0.520 121 T N 3.350 117.906 114.554 0.004 0.000 2.754 121 T HA 0.831 5.181 4.350 -0.000 0.000 0.286 121 T C 0.066 174.766 174.700 0.000 0.000 0.997 121 T CA -0.281 61.816 62.100 -0.004 0.000 0.982 121 T CB 2.047 70.914 68.868 -0.001 0.000 1.027 121 T HN 0.751 nan 8.240 nan 0.000 0.529 122 A N 0.101 122.918 122.820 -0.005 0.000 2.610 122 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 122 A C -0.948 176.637 177.584 0.002 0.000 1.086 122 A CA -0.731 51.307 52.037 0.002 0.000 0.677 122 A CB 1.552 20.550 19.000 -0.004 0.000 1.278 122 A HN 0.997 nan 8.150 nan 0.000 0.414 123 E N 0.298 120.504 120.200 0.009 0.000 3.575 123 E HA 0.252 4.602 4.350 -0.000 0.000 0.390 123 E C -1.249 175.362 176.600 0.017 0.000 1.009 123 E CA -0.302 56.104 56.400 0.011 0.000 0.750 123 E CB 0.196 29.901 29.700 0.008 0.000 1.339 123 E HN 1.232 nan 8.360 nan 0.000 0.475 124 C N 3.139 122.452 119.300 0.021 0.000 2.405 124 C HA 0.630 5.090 4.460 -0.000 0.000 0.365 124 C C -0.892 174.114 174.990 0.026 0.000 1.233 124 C CA -1.482 57.552 59.018 0.027 0.000 2.230 124 C CB 0.347 28.108 27.740 0.034 0.000 2.443 124 C HN 0.545 nan 8.230 nan 0.000 0.556 125 P HA -0.063 nan 4.420 nan 0.000 0.202 125 P C 1.165 178.480 177.300 0.026 0.000 1.149 125 P CA 1.696 64.810 63.100 0.024 0.000 0.931 125 P CB -0.182 31.533 31.700 0.025 0.000 0.762 126 T N -0.907 113.665 114.554 0.030 0.000 4.604 126 T HA 0.049 4.399 4.350 -0.000 0.000 0.390 126 T C 0.903 175.627 174.700 0.039 0.000 1.141 126 T CA 0.325 62.444 62.100 0.033 0.000 0.919 126 T CB -0.402 68.487 68.868 0.034 0.000 1.732 126 T HN 0.066 nan 8.240 nan 0.000 0.490 127 Q N -0.544 119.284 119.800 0.048 0.000 2.081 127 Q HA 0.210 4.550 4.340 -0.000 0.000 0.220 127 Q C 1.638 177.686 176.000 0.079 0.000 0.775 127 Q CA 0.025 55.864 55.803 0.059 0.000 0.983 127 Q CB 0.357 29.131 28.738 0.060 0.000 1.188 127 Q HN 0.776 nan 8.270 nan 0.000 0.458 128 T N -2.378 112.219 114.554 0.072 0.000 3.065 128 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 128 T C 0.573 175.323 174.700 0.084 0.000 1.099 128 T CA 0.307 62.457 62.100 0.083 0.000 1.063 128 T CB 0.074 68.976 68.868 0.057 0.000 0.948 128 T HN 0.360 nan 8.240 nan 0.000 0.506 129 E N 0.322 120.564 120.200 0.070 0.000 2.410 129 E HA 0.725 5.075 4.350 -0.000 0.000 0.269 129 E C -1.481 175.156 176.600 0.061 0.000 0.937 129 E CA -1.376 55.066 56.400 0.070 0.000 0.793 129 E CB 1.790 31.527 29.700 0.062 0.000 1.314 129 E HN 0.204 nan 8.360 nan 0.000 0.447 130 I N 1.276 121.881 120.570 0.060 0.000 2.644 130 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 130 I C -0.953 175.193 176.117 0.049 0.000 1.180 130 I CA -1.297 60.031 61.300 0.046 0.000 1.040 130 I CB 2.316 40.337 38.000 0.036 0.000 1.255 130 I HN 0.526 nan 8.210 nan 0.000 0.422 131 V N 4.614 124.553 119.914 0.041 0.000 2.384 131 V HA 0.663 4.783 4.120 -0.000 0.000 0.287 131 V C -0.884 175.231 176.094 0.036 0.000 1.020 131 V CA -0.607 61.720 62.300 0.044 0.000 0.850 131 V CB 1.296 33.143 31.823 0.041 0.000 0.987 131 V HN 0.468 nan 8.190 nan 0.000 0.436 132 L N 5.030 126.278 121.223 0.042 0.000 2.319 132 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 132 L C 0.029 176.929 176.870 0.051 0.000 1.005 132 L CA -0.363 54.498 54.840 0.034 0.000 0.828 132 L CB 1.539 43.613 42.059 0.025 0.000 1.227 132 L HN 0.646 nan 8.230 nan 0.000 0.415 133 K N 1.596 122.023 120.400 0.046 0.000 2.221 133 K HA 0.905 5.225 4.320 -0.000 0.000 0.258 133 K C 0.036 176.673 176.600 0.062 0.000 0.944 133 K CA -0.587 55.736 56.287 0.060 0.000 0.823 133 K CB 2.262 34.788 32.500 0.044 0.000 1.113 133 K HN 0.754 nan 8.250 nan 0.000 0.431 134 G N -0.178 108.679 108.800 0.094 0.000 2.682 134 G HA2 0.539 4.499 3.960 -0.000 0.000 0.290 134 G HA3 0.539 4.499 3.960 -0.000 0.000 0.290 134 G C -1.302 173.681 174.900 0.138 0.000 1.425 134 G CA -0.809 44.348 45.100 0.094 0.000 0.807 134 G HN 0.502 nan 8.290 nan 0.000 0.482 135 A N 0.035 122.926 122.820 0.117 0.000 2.827 135 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 135 A C -0.129 177.556 177.584 0.168 0.000 1.237 135 A CA 0.088 52.205 52.037 0.134 0.000 0.964 135 A CB -0.108 18.935 19.000 0.073 0.000 1.143 135 A HN 0.479 nan 8.150 nan 0.000 0.554 136 D N -0.393 120.126 120.400 0.199 0.000 2.251 136 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 136 D C 0.509 176.788 176.300 -0.036 0.000 1.304 136 D CA -0.299 53.765 54.000 0.107 0.000 0.912 136 D CB 0.565 41.395 40.800 0.050 0.000 1.553 136 D HN 0.126 nan 8.370 nan 0.000 0.526 137 K N 1.994 122.202 120.400 -0.320 0.000 2.152 137 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 137 K C 1.352 177.777 176.600 -0.291 0.000 1.048 137 K CA 1.243 57.154 56.287 -0.628 0.000 0.933 137 K CB 0.199 31.851 32.500 -1.413 0.000 0.721 137 K HN 0.374 nan 8.250 nan 0.000 0.447 138 Q N 0.120 119.806 119.800 -0.189 0.000 2.491 138 Q HA -0.028 4.312 4.340 -0.000 0.000 0.214 138 Q C 0.366 176.324 176.000 -0.069 0.000 0.970 138 Q CA 0.289 56.026 55.803 -0.111 0.000 0.960 138 Q CB 0.403 29.094 28.738 -0.078 0.000 0.996 138 Q HN 0.231 nan 8.270 nan 0.000 0.524 139 V N -0.727 119.149 119.914 -0.064 0.000 3.305 139 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 139 V C 1.575 177.656 176.094 -0.021 0.000 1.426 139 V CA 0.447 62.729 62.300 -0.030 0.000 1.162 139 V CB 0.067 31.884 31.823 -0.010 0.000 0.961 139 V HN 0.492 nan 8.190 nan 0.000 0.449 140 I N 0.107 120.662 120.570 -0.025 0.000 3.334 140 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 140 I C 1.603 177.716 176.117 -0.007 0.000 1.313 140 I CA 1.685 62.984 61.300 -0.001 0.000 1.396 140 I CB -0.355 37.663 38.000 0.029 0.000 1.054 140 I HN 0.213 nan 8.210 nan 0.000 0.495 141 G N 0.341 109.124 108.800 -0.029 0.000 2.850 141 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.211 141 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.211 141 G C 1.392 176.271 174.900 -0.035 0.000 1.124 141 G CA 0.243 45.333 45.100 -0.016 0.000 0.769 141 G HN 0.365 nan 8.290 nan 0.000 0.535 142 Q N 1.164 120.941 119.800 -0.037 0.000 2.008 142 Q HA -0.053 4.287 4.340 -0.000 0.000 0.196 142 Q C 2.588 178.561 176.000 -0.046 0.000 0.973 142 Q CA 2.211 57.990 55.803 -0.040 0.000 0.826 142 Q CB -0.644 28.078 28.738 -0.028 0.000 0.894 142 Q HN 0.406 nan 8.270 nan 0.000 0.439 143 V N -0.940 118.969 119.914 -0.010 0.000 3.141 143 V HA 0.155 4.275 4.120 -0.000 0.000 0.265 143 V C 1.832 177.919 176.094 -0.012 0.000 1.126 143 V CA 1.490 63.816 62.300 0.043 0.000 1.141 143 V CB -0.927 30.962 31.823 0.108 0.000 0.743 143 V HN 0.355 nan 8.190 nan 0.000 0.492 144 A N 0.836 123.618 122.820 -0.064 0.000 1.929 144 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 144 A C 2.452 179.901 177.584 -0.226 0.000 1.176 144 A CA 1.616 53.569 52.037 -0.141 0.000 0.628 144 A CB -0.935 17.997 19.000 -0.113 0.000 0.816 144 A HN 1.017 nan 8.150 nan 0.000 0.444 145 A N 0.072 122.788 122.820 -0.173 0.000 2.125 145 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 145 A C 1.496 178.929 177.584 -0.251 0.000 1.156 145 A CA 1.718 53.646 52.037 -0.182 0.000 0.671 145 A CB -0.383 18.549 19.000 -0.113 0.000 0.794 145 A HN 0.497 nan 8.150 nan 0.000 0.459 146 D N 0.023 120.234 120.400 -0.315 0.000 2.201 146 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 146 D C 1.938 177.773 176.300 -0.775 0.000 0.961 146 D CA 0.829 54.498 54.000 -0.552 0.000 0.861 146 D CB -0.343 40.036 40.800 -0.701 0.000 0.997 146 D HN 0.465 nan 8.370 nan 0.000 0.486 147 L N 0.947 121.884 121.223 -0.477 0.000 2.068 147 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 147 L C 2.634 179.317 176.870 -0.313 0.000 1.076 147 L CA 0.791 55.402 54.840 -0.382 0.000 0.753 147 L CB -0.504 41.462 42.059 -0.155 0.000 0.910 147 L HN -0.007 nan 8.230 nan 0.000 0.439 148 R N 1.468 121.776 120.500 -0.320 0.000 2.139 148 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 148 R C 1.611 177.803 176.300 -0.180 0.000 1.145 148 R CA 1.067 56.993 56.100 -0.290 0.000 0.976 148 R CB -0.643 29.380 30.300 -0.462 0.000 0.866 148 R HN 0.260 nan 8.270 nan 0.000 0.449 149 A N 0.373 123.048 122.820 -0.242 0.000 2.529 149 A HA 0.109 4.429 4.320 -0.000 0.000 0.243 149 A C 0.601 178.157 177.584 -0.046 0.000 1.781 149 A CA 0.733 52.675 52.037 -0.158 0.000 0.877 149 A CB -0.737 18.131 19.000 -0.220 0.000 1.601 149 A HN 0.572 nan 8.150 nan 0.000 0.674 150 Y N -2.526 117.746 120.300 -0.046 0.000 2.709 150 Y HA -0.424 4.126 4.550 -0.000 0.000 0.481 150 Y C 2.391 178.357 175.900 0.110 0.000 1.059 150 Y CA 1.771 59.850 58.100 -0.035 0.000 3.016 150 Y CB -1.124 37.257 38.460 -0.131 0.000 1.024 150 Y HN 0.621 nan 8.280 nan 0.000 0.589 151 R N 1.142 121.835 120.500 0.321 0.000 2.033 151 R HA 0.201 4.541 4.340 -0.000 0.000 0.219 151 R C 0.027 176.427 176.300 0.167 0.000 1.223 151 R CA 1.211 57.480 56.100 0.281 0.000 0.971 151 R CB -0.128 30.319 30.300 0.246 0.000 0.855 151 R HN 0.306 nan 8.270 nan 0.000 0.452 152 R N -0.689 119.884 120.500 0.121 0.000 1.168 152 R HA -0.093 4.247 4.340 -0.000 0.000 0.418 152 R C -2.747 173.611 176.300 0.097 0.000 1.353 152 R CA 0.475 56.627 56.100 0.086 0.000 1.272 152 R CB -1.093 29.244 30.300 0.063 0.000 3.598 152 R HN 0.294 nan 8.270 nan 0.000 0.493 153 P HA -0.044 nan 4.420 nan 0.000 0.253 153 P C -0.543 176.793 177.300 0.061 0.000 1.170 153 P CA 0.504 63.654 63.100 0.084 0.000 0.806 153 P CB 0.347 32.091 31.700 0.074 0.000 0.775 154 E N 6.787 127.032 120.200 0.074 0.000 2.383 154 E HA -0.027 4.323 4.350 -0.000 0.000 0.257 154 E C -1.156 175.456 176.600 0.019 0.000 1.079 154 E CA -1.437 55.002 56.400 0.065 0.000 0.934 154 E CB 0.070 29.840 29.700 0.117 0.000 0.978 154 E HN 0.400 nan 8.360 nan 0.000 0.462 155 P HA -0.191 nan 4.420 nan 0.000 0.229 155 P C 0.586 177.739 177.300 -0.245 0.000 1.147 155 P CA 1.390 64.377 63.100 -0.188 0.000 0.766 155 P CB 0.032 31.550 31.700 -0.303 0.000 0.775 156 Y N 0.154 120.465 120.300 0.017 0.000 2.353 156 Y HA 0.118 4.668 4.550 0.000 0.000 0.294 156 Y C 2.314 178.219 175.900 0.008 0.000 1.135 156 Y CA 0.668 58.774 58.100 0.011 0.000 1.176 156 Y CB 0.079 38.544 38.460 0.008 0.000 1.124 156 Y HN -0.145 nan 8.280 nan 0.000 0.537 157 K N -0.904 119.597 120.400 0.169 0.000 2.374 157 K HA 0.274 4.594 4.320 -0.000 0.000 0.202 157 K C 1.137 177.773 176.600 0.060 0.000 1.040 157 K CA 0.541 56.884 56.287 0.093 0.000 1.085 157 K CB 1.103 33.645 32.500 0.070 0.000 0.873 157 K HN 0.292 nan 8.250 nan 0.000 0.539 158 G N 2.730 111.566 108.800 0.061 0.000 2.180 158 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 158 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 158 G C 0.104 175.042 174.900 0.063 0.000 0.989 158 G CA 0.514 45.645 45.100 0.052 0.000 0.692 158 G HN 0.308 nan 8.290 nan 0.000 0.526 159 K N 0.842 121.282 120.400 0.066 0.000 2.021 159 K HA 0.444 4.764 4.320 -0.000 0.000 0.238 159 K C 1.085 177.773 176.600 0.147 0.000 1.149 159 K CA 0.633 56.960 56.287 0.065 0.000 1.105 159 K CB -0.806 31.721 32.500 0.045 0.000 1.246 159 K HN 0.570 nan 8.250 nan 0.000 0.307 160 G N 0.399 109.304 108.800 0.174 0.000 2.694 160 G HA2 0.244 4.204 3.960 -0.000 0.000 0.246 160 G HA3 0.244 4.204 3.960 -0.000 0.000 0.246 160 G C -1.335 173.700 174.900 0.225 0.000 1.205 160 G CA -0.565 44.672 45.100 0.228 0.000 0.891 160 G HN 0.101 nan 8.290 nan 0.000 0.515 161 V N 2.967 122.977 119.914 0.162 0.000 2.225 161 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 161 V C 0.612 176.765 176.094 0.097 0.000 1.067 161 V CA -0.759 61.613 62.300 0.121 0.000 0.903 161 V CB 0.002 31.864 31.823 0.065 0.000 1.136 161 V HN 0.783 nan 8.190 nan 0.000 0.456 162 R N 3.074 123.673 120.500 0.165 0.000 2.542 162 R HA 0.496 4.836 4.340 -0.000 0.000 0.227 162 R C -0.673 175.896 176.300 0.448 0.000 1.257 162 R CA -0.422 55.860 56.100 0.303 0.000 1.053 162 R CB 0.446 30.872 30.300 0.210 0.000 1.463 162 R HN 0.571 nan 8.270 nan 0.000 0.550 163 Y N -4.583 115.733 120.300 0.026 0.000 2.252 163 Y HA 0.516 5.066 4.550 -0.000 0.000 0.321 163 Y C -0.424 175.488 175.900 0.021 0.000 1.208 163 Y CA -0.886 57.228 58.100 0.024 0.000 1.258 163 Y CB 0.465 38.937 38.460 0.020 0.000 1.235 163 Y HN 0.887 nan 8.280 nan 0.000 0.408 164 A N 3.033 125.891 122.820 0.063 0.000 1.708 164 A HA -0.138 4.182 4.320 -0.000 0.000 0.237 164 A C 0.836 178.369 177.584 -0.084 0.000 1.162 164 A CA 2.317 54.353 52.037 -0.002 0.000 0.778 164 A CB -1.249 17.767 19.000 0.026 0.000 1.127 164 A HN 1.024 nan 8.150 nan 0.000 0.305 165 D N -1.611 118.717 120.400 -0.119 0.000 4.323 165 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 165 D C 0.316 176.521 176.300 -0.158 0.000 0.414 165 D CA 0.669 54.578 54.000 -0.152 0.000 0.642 165 D CB -0.968 39.697 40.800 -0.225 0.000 1.625 165 D HN 0.809 nan 8.370 nan 0.000 0.089 166 E N 1.277 121.385 120.200 -0.154 0.000 2.492 166 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 166 E C 1.423 177.995 176.600 -0.047 0.000 1.187 166 E CA 0.781 57.127 56.400 -0.090 0.000 1.036 166 E CB 0.535 30.238 29.700 0.006 0.000 0.994 166 E HN 0.211 nan 8.360 nan 0.000 0.468 167 V N -1.258 118.642 119.914 -0.023 0.000 2.635 167 V HA 0.067 4.187 4.120 -0.000 0.000 0.233 167 V C 1.313 177.407 176.094 -0.000 0.000 1.097 167 V CA 0.452 62.743 62.300 -0.014 0.000 1.134 167 V CB -0.868 30.947 31.823 -0.014 0.000 0.841 167 V HN 0.594 nan 8.190 nan 0.000 0.496 168 V N 1.836 121.755 119.914 0.008 0.000 6.078 168 V HA -0.290 3.830 4.120 -0.000 0.000 0.301 168 V C 1.806 177.902 176.094 0.002 0.000 0.571 168 V CA 1.263 63.570 62.300 0.011 0.000 0.625 168 V CB -2.505 29.331 31.823 0.022 0.000 0.271 168 V HN 0.759 nan 8.190 nan 0.000 0.788 169 R N 0.646 121.143 120.500 -0.005 0.000 2.127 169 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 169 R C 0.870 177.166 176.300 -0.005 0.000 1.125 169 R CA 1.327 57.422 56.100 -0.007 0.000 0.904 169 R CB -0.276 30.017 30.300 -0.013 0.000 0.831 169 R HN 0.712 nan 8.270 nan 0.000 0.431 170 T N 0.407 114.951 114.554 -0.016 0.000 0.544 170 T HA -0.070 4.280 4.350 -0.000 0.000 0.774 170 T C -0.813 173.889 174.700 0.003 0.000 0.992 170 T CA 0.341 62.434 62.100 -0.012 0.000 4.075 170 T CB -0.033 68.843 68.868 0.013 0.000 2.302 170 T HN 0.164 nan 8.240 nan 0.000 0.398 171 K N 2.022 122.428 120.400 0.010 0.000 2.352 171 K HA 0.536 4.856 4.320 -0.000 0.000 0.240 171 K C 0.647 177.297 176.600 0.084 0.000 1.017 171 K CA -0.869 55.439 56.287 0.035 0.000 0.851 171 K CB 1.419 33.934 32.500 0.024 0.000 1.261 171 K HN 0.692 nan 8.250 nan 0.000 0.451 172 E N 0.334 120.578 120.200 0.074 0.000 2.397 172 E HA 0.223 4.573 4.350 -0.000 0.000 0.254 172 E C -0.391 176.277 176.600 0.113 0.000 1.231 172 E CA -0.353 56.095 56.400 0.080 0.000 0.954 172 E CB 0.574 30.301 29.700 0.046 0.000 1.024 172 E HN 0.556 nan 8.360 nan 0.000 0.481 173 A N 1.712 124.573 122.820 0.068 0.000 2.354 173 A HA 0.072 4.392 4.320 -0.000 0.000 0.281 173 A C 0.155 177.751 177.584 0.020 0.000 1.174 173 A CA -0.200 51.851 52.037 0.024 0.000 0.828 173 A CB 0.101 19.071 19.000 -0.049 0.000 1.099 173 A HN 0.521 nan 8.150 nan 0.000 0.516 174 K N 3.165 123.585 120.400 0.032 0.000 2.365 174 K HA -0.083 4.237 4.320 -0.000 0.000 0.268 174 K C 0.285 176.889 176.600 0.007 0.000 1.173 174 K CA 0.117 56.421 56.287 0.028 0.000 1.204 174 K CB 0.314 32.834 32.500 0.034 0.000 0.832 174 K HN 0.609 nan 8.250 nan 0.000 0.481 175 K N 4.922 125.327 120.400 0.009 0.000 2.430 175 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 175 K C -0.505 176.097 176.600 0.002 0.000 1.063 175 K CA 0.363 56.651 56.287 0.003 0.000 1.071 175 K CB 0.325 32.828 32.500 0.005 0.000 0.899 175 K HN 0.474 nan 8.250 nan 0.000 0.473 176 K N 0.000 120.398 120.400 -0.003 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543