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 3ib6_1_D DATA FIRST_RESID 2 DATA SEQUENCE LTHVIWDMGE TLNTVPNTRY DHHPLDTYPE VVLRKNAKET LEKVKQLGFK DATA SEQUENCE QAILSNTATS DTEVIKRVLT NFGIIDYFDF IYASNSELQP GKMEKPDKTI DATA SEQUENCE FDFTLNALQI DKTEAVMVGN TFESDIIGAN RAGIHAIWLQ NPEVCLQDER DATA SEQUENCE LPLVAPPFVI PVWDLADVPE ALLLLKKIS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.054 176.870 0.306 0.000 1.165 2 L CA 0.000 54.988 54.840 0.247 0.000 0.813 2 L CB 0.000 42.231 42.059 0.287 0.000 0.961 3 T N -1.329 113.420 114.554 0.325 0.000 2.964 3 T HA 0.407 4.759 4.350 0.004 0.000 0.249 3 T C 0.379 175.221 174.700 0.237 0.000 1.000 3 T CA 0.337 62.597 62.100 0.266 0.000 0.992 3 T CB 0.042 69.063 68.868 0.255 0.000 1.087 3 T HN 0.488 nan 8.240 nan 0.000 0.489 4 H N 0.200 119.427 119.070 0.262 0.000 2.600 4 H HA 0.724 5.282 4.556 0.004 0.000 0.357 4 H C -1.244 174.113 175.328 0.048 0.000 1.106 4 H CA -0.675 55.484 56.048 0.185 0.000 1.193 4 H CB 2.102 31.943 29.762 0.132 0.000 1.594 4 H HN 0.013 nan 8.280 nan 0.000 0.526 5 V N 4.805 124.772 119.914 0.089 0.000 2.384 5 V HA 0.320 4.442 4.120 0.004 0.000 0.287 5 V C -0.029 176.051 176.094 -0.023 0.000 1.020 5 V CA -0.568 61.643 62.300 -0.149 0.000 0.850 5 V CB 1.057 32.661 31.823 -0.365 0.000 0.987 5 V HN 0.616 nan 8.190 nan 0.000 0.436 6 I N 4.234 124.764 120.570 -0.067 0.000 2.339 6 I HA 0.396 4.569 4.170 0.004 0.000 0.290 6 I C -0.741 175.374 176.117 -0.003 0.000 0.994 6 I CA -0.204 61.153 61.300 0.095 0.000 1.191 6 I CB 1.256 39.351 38.000 0.158 0.000 1.343 6 I HN 0.550 nan 8.210 nan 0.000 0.458 7 W N 4.655 126.041 121.300 0.144 0.000 2.512 7 W HA 0.350 5.013 4.660 0.005 0.000 0.335 7 W C 0.265 176.817 176.519 0.056 0.000 1.088 7 W CA -0.201 57.205 57.345 0.101 0.000 1.236 7 W CB 0.825 30.355 29.460 0.116 0.000 1.307 7 W HN 0.345 nan 8.180 nan 0.000 0.567 8 D N 1.261 121.850 120.400 0.314 0.000 2.354 8 D HA 0.263 4.905 4.640 0.004 0.000 0.247 8 D C 0.382 176.788 176.300 0.176 0.000 1.138 8 D CA 0.038 54.151 54.000 0.189 0.000 0.958 8 D CB 1.373 42.264 40.800 0.151 0.000 1.144 8 D HN 0.340 nan 8.370 nan 0.000 0.458 9 M N 0.399 120.050 119.600 0.084 0.000 2.749 9 M HA 0.222 4.704 4.480 0.004 0.000 0.240 9 M C 1.135 177.468 176.300 0.055 0.000 1.285 9 M CA 0.181 55.514 55.300 0.056 0.000 1.267 9 M CB -0.370 32.239 32.600 0.016 0.000 1.184 9 M HN 0.456 nan 8.290 nan 0.000 0.526 10 G N 1.930 110.749 108.800 0.031 0.000 2.195 10 G HA2 -0.010 3.952 3.960 0.004 0.000 0.264 10 G HA3 -0.010 3.952 3.960 0.004 0.000 0.264 10 G C -0.050 174.869 174.900 0.033 0.000 1.148 10 G CA 0.137 45.247 45.100 0.018 0.000 1.023 10 G HN 0.667 nan 8.290 nan 0.000 0.429 11 E N 0.593 120.806 120.200 0.023 0.000 2.791 11 E HA -0.290 4.063 4.350 0.004 0.000 0.271 11 E C 1.045 177.673 176.600 0.047 0.000 1.044 11 E CA 1.149 57.562 56.400 0.022 0.000 0.814 11 E CB -1.538 28.176 29.700 0.023 0.000 1.400 11 E HN 0.697 nan 8.360 nan 0.000 0.423 12 T N -1.948 112.648 114.554 0.070 0.000 3.361 12 T HA 0.232 4.585 4.350 0.004 0.000 0.241 12 T C 1.455 176.200 174.700 0.075 0.000 0.998 12 T CA 0.324 62.497 62.100 0.121 0.000 1.215 12 T CB -0.041 68.963 68.868 0.226 0.000 1.196 12 T HN 0.121 nan 8.240 nan 0.000 0.376 13 L N 1.989 123.234 121.223 0.037 0.000 2.202 13 L HA 0.385 4.727 4.340 0.004 0.000 0.205 13 L C 0.984 177.778 176.870 -0.127 0.000 1.083 13 L CA 0.434 55.212 54.840 -0.104 0.000 0.790 13 L CB -0.063 41.898 42.059 -0.163 0.000 0.942 13 L HN 0.574 nan 8.230 nan 0.000 0.452 14 N N -1.319 117.344 118.700 -0.063 0.000 2.571 14 N HA 0.234 4.976 4.740 0.004 0.000 0.273 14 N C -0.631 174.861 175.510 -0.029 0.000 1.340 14 N CA -0.462 52.532 53.050 -0.093 0.000 0.789 14 N CB 1.448 39.930 38.487 -0.009 0.000 1.514 14 N HN -0.192 nan 8.380 nan 0.000 0.499 15 T N -1.883 112.651 114.554 -0.033 0.000 2.788 15 T HA 0.436 4.788 4.350 0.004 0.000 0.287 15 T C 0.819 175.521 174.700 0.004 0.000 1.007 15 T CA -0.568 61.525 62.100 -0.012 0.000 1.005 15 T CB 0.694 69.554 68.868 -0.013 0.000 1.012 15 T HN 0.558 nan 8.240 nan 0.000 0.530 16 V N -2.746 117.155 119.914 -0.022 0.000 3.019 16 V HA 0.733 4.855 4.120 0.004 0.000 0.317 16 V C -2.906 173.119 176.094 -0.115 0.000 1.094 16 V CA -3.086 59.175 62.300 -0.066 0.000 1.000 16 V CB 0.692 32.477 31.823 -0.063 0.000 1.060 16 V HN 0.729 nan 8.190 nan 0.000 0.443 17 P HA 0.213 nan 4.420 nan 0.000 0.269 17 P C 0.439 177.650 177.300 -0.148 0.000 1.217 17 P CA -0.040 62.840 63.100 -0.367 0.000 0.783 17 P CB 0.342 31.492 31.700 -0.916 0.000 0.898 18 N N 0.216 118.883 118.700 -0.054 0.000 2.205 18 N HA -0.124 4.619 4.740 0.004 0.000 0.186 18 N C 1.436 176.960 175.510 0.024 0.000 1.015 18 N CA 1.912 54.967 53.050 0.008 0.000 0.862 18 N CB -0.904 37.612 38.487 0.048 0.000 0.986 18 N HN 0.566 nan 8.380 nan 0.000 0.429 19 T N -2.918 111.660 114.554 0.040 0.000 3.118 19 T HA 0.131 4.483 4.350 0.004 0.000 0.260 19 T C 1.330 176.079 174.700 0.082 0.000 1.139 19 T CA 1.167 63.327 62.100 0.100 0.000 1.085 19 T CB -0.302 68.701 68.868 0.225 0.000 0.934 19 T HN 0.445 nan 8.240 nan 0.000 0.518 20 R N -1.040 119.464 120.500 0.006 0.000 4.000 20 R HA -0.210 4.133 4.340 0.004 0.000 0.362 20 R C 0.068 176.390 176.300 0.036 0.000 1.183 20 R CA 1.675 57.776 56.100 0.002 0.000 1.011 20 R CB -3.121 27.197 30.300 0.030 0.000 1.501 20 R HN 0.936 nan 8.270 nan 0.000 0.553 21 Y N 0.570 120.778 120.300 -0.152 0.000 2.482 21 Y HA 0.473 5.025 4.550 0.004 0.000 0.334 21 Y C -1.261 174.487 175.900 -0.254 0.000 1.091 21 Y CA -0.891 57.076 58.100 -0.221 0.000 1.027 21 Y CB 1.963 40.250 38.460 -0.288 0.000 1.306 21 Y HN 0.347 nan 8.280 nan 0.000 0.446 22 D N 4.070 124.230 120.400 -0.401 0.000 2.522 22 D HA 0.099 4.742 4.640 0.004 0.000 0.218 22 D C 0.075 176.374 176.300 -0.001 0.000 1.149 22 D CA -0.099 53.840 54.000 -0.102 0.000 0.981 22 D CB 0.269 41.016 40.800 -0.089 0.000 1.041 22 D HN 0.843 nan 8.370 nan 0.000 0.518 23 H N 0.456 119.736 119.070 0.351 0.000 2.423 23 H HA -0.023 4.535 4.556 0.004 0.000 0.297 23 H C 0.517 175.741 175.328 -0.173 0.000 1.075 23 H CA 1.160 57.291 56.048 0.138 0.000 1.342 23 H CB 0.231 29.999 29.762 0.010 0.000 1.395 23 H HN 0.484 nan 8.280 nan 0.000 0.530 24 H N -1.124 118.139 119.070 0.322 0.000 2.676 24 H HA 0.251 4.810 4.556 0.004 0.000 0.352 24 H C -2.279 173.108 175.328 0.097 0.000 1.193 24 H CA -2.478 53.633 56.048 0.105 0.000 1.243 24 H CB 0.989 30.702 29.762 -0.081 0.000 1.751 24 H HN -0.056 nan 8.280 nan 0.000 0.567 25 P HA -0.083 nan 4.420 nan 0.000 0.265 25 P C 1.050 178.421 177.300 0.117 0.000 1.193 25 P CA -0.017 63.125 63.100 0.069 0.000 0.765 25 P CB 0.638 32.343 31.700 0.009 0.000 0.823 26 L N 4.074 125.382 121.223 0.142 0.000 2.129 26 L HA -0.208 4.134 4.340 0.004 0.000 0.212 26 L C 1.591 178.568 176.870 0.178 0.000 1.087 26 L CA 2.053 57.029 54.840 0.226 0.000 0.757 26 L CB -0.957 41.134 42.059 0.053 0.000 0.896 26 L HN 0.411 nan 8.230 nan 0.000 0.434 27 D N -2.530 117.888 120.400 0.030 0.000 2.363 27 D HA -0.137 4.505 4.640 0.004 0.000 0.226 27 D C 1.724 178.009 176.300 -0.026 0.000 1.020 27 D CA 1.098 55.084 54.000 -0.024 0.000 0.892 27 D CB -0.677 40.078 40.800 -0.075 0.000 0.900 27 D HN 0.525 nan 8.370 nan 0.000 0.531 28 T N -3.042 111.470 114.554 -0.071 0.000 3.067 28 T HA -0.031 4.322 4.350 0.004 0.000 0.261 28 T C 0.566 175.147 174.700 -0.198 0.000 1.110 28 T CA -0.039 61.950 62.100 -0.185 0.000 1.113 28 T CB -0.723 67.952 68.868 -0.322 0.000 0.917 28 T HN 0.065 nan 8.240 nan 0.000 0.499 29 Y N 2.251 122.564 120.300 0.021 0.000 2.404 29 Y HA 0.367 4.920 4.550 0.004 0.000 0.344 29 Y C -1.583 174.343 175.900 0.043 0.000 0.995 29 Y CA -2.618 55.504 58.100 0.037 0.000 1.201 29 Y CB 1.339 39.831 38.460 0.054 0.000 1.151 29 Y HN 0.063 nan 8.280 nan 0.000 0.517 30 P HA -0.158 nan 4.420 nan 0.000 0.220 30 P C 1.240 178.618 177.300 0.129 0.000 1.152 30 P CA 1.113 64.285 63.100 0.121 0.000 0.812 30 P CB 0.325 32.070 31.700 0.076 0.000 0.792 31 E N -0.014 120.269 120.200 0.139 0.000 2.333 31 E HA -0.073 4.279 4.350 0.004 0.000 0.198 31 E C 0.218 176.875 176.600 0.096 0.000 1.007 31 E CA 0.709 57.170 56.400 0.100 0.000 0.845 31 E CB -0.766 28.986 29.700 0.086 0.000 0.766 31 E HN 0.063 nan 8.360 nan 0.000 0.507 32 V N 3.358 123.359 119.914 0.146 0.000 2.387 32 V HA 0.140 4.262 4.120 0.004 0.000 0.260 32 V C 0.380 176.619 176.094 0.242 0.000 1.054 32 V CA -0.212 62.189 62.300 0.169 0.000 0.967 32 V CB 0.538 32.484 31.823 0.206 0.000 1.036 32 V HN 0.271 nan 8.190 nan 0.000 0.481 33 V N 3.612 123.582 119.914 0.094 0.000 3.160 33 V HA 0.629 4.752 4.120 0.004 0.000 0.310 33 V C -0.278 175.566 176.094 -0.417 0.000 1.181 33 V CA -1.320 60.923 62.300 -0.096 0.000 1.047 33 V CB 2.042 33.829 31.823 -0.059 0.000 1.068 33 V HN 0.491 nan 8.190 nan 0.000 0.441 34 L N 1.668 122.436 121.223 -0.758 0.000 2.506 34 L HA 0.330 4.673 4.340 0.004 0.000 0.281 34 L C 0.934 177.638 176.870 -0.276 0.000 1.228 34 L CA 0.132 54.619 54.840 -0.588 0.000 0.850 34 L CB 0.073 41.810 42.059 -0.536 0.000 1.110 34 L HN 0.706 nan 8.230 nan 0.000 0.496 35 R N 1.763 122.140 120.500 -0.205 0.000 2.549 35 R HA 0.256 4.599 4.340 0.004 0.000 0.267 35 R C -0.083 176.159 176.300 -0.097 0.000 1.045 35 R CA -1.016 55.014 56.100 -0.117 0.000 1.115 35 R CB 0.626 30.877 30.300 -0.081 0.000 1.121 35 R HN 0.421 nan 8.270 nan 0.000 0.543 36 K N 1.835 122.203 120.400 -0.054 0.000 2.466 36 K HA -0.176 4.146 4.320 0.004 0.000 0.278 36 K C -0.450 176.133 176.600 -0.029 0.000 1.048 36 K CA 0.979 57.248 56.287 -0.031 0.000 1.088 36 K CB -0.112 32.388 32.500 0.001 0.000 0.884 36 K HN 0.689 nan 8.250 nan 0.000 0.478 37 N N 1.237 119.916 118.700 -0.034 0.000 2.850 37 N HA -0.277 4.465 4.740 0.004 0.000 0.249 37 N C 0.482 175.951 175.510 -0.067 0.000 1.060 37 N CA 0.559 53.591 53.050 -0.030 0.000 0.825 37 N CB -0.941 37.549 38.487 0.005 0.000 1.132 37 N HN 0.677 nan 8.380 nan 0.000 0.564 38 A N 0.690 123.442 122.820 -0.114 0.000 1.845 38 A HA -0.144 4.179 4.320 0.004 0.000 0.215 38 A C 1.971 179.426 177.584 -0.215 0.000 1.195 38 A CA 1.889 53.809 52.037 -0.194 0.000 0.616 38 A CB -0.345 18.519 19.000 -0.227 0.000 0.832 38 A HN 0.360 nan 8.150 nan 0.000 0.443 39 K N -0.541 119.772 120.400 -0.144 0.000 2.044 39 K HA -0.231 4.092 4.320 0.004 0.000 0.210 39 K C 2.195 178.736 176.600 -0.099 0.000 1.049 39 K CA 1.855 58.082 56.287 -0.100 0.000 0.927 39 K CB -0.184 32.312 32.500 -0.008 0.000 0.713 39 K HN 0.716 nan 8.250 nan 0.000 0.443 40 E N 0.050 120.215 120.200 -0.058 0.000 2.038 40 E HA -0.199 4.154 4.350 0.004 0.000 0.195 40 E C 1.712 178.291 176.600 -0.035 0.000 1.000 40 E CA 1.892 58.278 56.400 -0.023 0.000 0.803 40 E CB 0.029 29.726 29.700 -0.005 0.000 0.750 40 E HN 0.214 nan 8.360 nan 0.000 0.448 41 T N 1.657 116.180 114.554 -0.053 0.000 2.684 41 T HA -0.160 4.192 4.350 0.004 0.000 0.267 41 T C 1.936 176.608 174.700 -0.047 0.000 1.036 41 T CA 1.403 63.500 62.100 -0.005 0.000 1.148 41 T CB -0.285 68.603 68.868 0.033 0.000 0.863 41 T HN 0.157 nan 8.240 nan 0.000 0.436 42 L N 0.598 121.661 121.223 -0.266 0.000 2.012 42 L HA -0.162 4.180 4.340 0.004 0.000 0.210 42 L C 2.827 179.440 176.870 -0.429 0.000 1.073 42 L CA 1.487 56.012 54.840 -0.526 0.000 0.748 42 L CB -0.491 40.920 42.059 -1.080 0.000 0.891 42 L HN 0.235 nan 8.230 nan 0.000 0.431 43 E N 0.592 120.658 120.200 -0.224 0.000 2.077 43 E HA -0.250 4.102 4.350 0.004 0.000 0.193 43 E C 2.108 178.767 176.600 0.098 0.000 0.989 43 E CA 1.452 57.910 56.400 0.096 0.000 0.800 43 E CB -0.008 29.779 29.700 0.145 0.000 0.746 43 E HN 0.195 nan 8.360 nan 0.000 0.452 44 K N -0.638 119.801 120.400 0.065 0.000 2.097 44 K HA -0.080 4.243 4.320 0.004 0.000 0.206 44 K C 1.929 178.617 176.600 0.147 0.000 1.049 44 K CA 1.212 57.557 56.287 0.095 0.000 0.933 44 K CB -0.016 32.536 32.500 0.086 0.000 0.717 44 K HN 0.036 nan 8.250 nan 0.000 0.442 45 V N 1.391 121.405 119.914 0.167 0.000 2.358 45 V HA -0.241 3.882 4.120 0.004 0.000 0.246 45 V C 2.333 178.610 176.094 0.305 0.000 1.047 45 V CA 1.864 64.333 62.300 0.281 0.000 1.035 45 V CB -0.413 31.577 31.823 0.280 0.000 0.658 45 V HN 0.384 nan 8.190 nan 0.000 0.452 46 K N -0.104 120.424 120.400 0.213 0.000 2.032 46 K HA -0.258 4.064 4.320 0.004 0.000 0.209 46 K C 2.219 178.897 176.600 0.130 0.000 1.048 46 K CA 1.887 58.295 56.287 0.201 0.000 0.927 46 K CB -0.138 32.523 32.500 0.269 0.000 0.712 46 K HN 0.495 nan 8.250 nan 0.000 0.441 47 Q N 0.226 120.096 119.800 0.117 0.000 2.291 47 Q HA -0.047 4.295 4.340 0.004 0.000 0.205 47 Q C 1.696 177.717 176.000 0.036 0.000 0.970 47 Q CA 0.839 56.682 55.803 0.067 0.000 0.876 47 Q CB 0.094 28.871 28.738 0.066 0.000 0.935 47 Q HN 0.342 nan 8.270 nan 0.000 0.455 48 L N -0.850 120.413 121.223 0.066 0.000 2.610 48 L HA 0.094 4.436 4.340 0.004 0.000 0.232 48 L C 1.076 177.795 176.870 -0.252 0.000 1.149 48 L CA 0.447 55.275 54.840 -0.020 0.000 0.872 48 L CB -0.182 41.964 42.059 0.145 0.000 0.992 48 L HN 0.419 nan 8.230 nan 0.000 0.447 49 G N -0.559 108.152 108.800 -0.148 0.000 2.157 49 G HA2 -0.288 3.675 3.960 0.004 0.000 0.248 49 G HA3 -0.288 3.675 3.960 0.004 0.000 0.248 49 G C 0.124 174.882 174.900 -0.236 0.000 0.979 49 G CA -0.468 44.508 45.100 -0.205 0.000 0.650 49 G HN 0.210 nan 8.290 nan 0.000 0.529 50 F N 1.308 121.261 119.950 0.005 0.000 2.371 50 F HA 0.548 5.077 4.527 0.004 0.000 0.329 50 F C 1.168 176.937 175.800 -0.051 0.000 1.107 50 F CA -0.415 57.571 58.000 -0.023 0.000 1.137 50 F CB 0.915 39.927 39.000 0.021 0.000 1.214 50 F HN -0.201 nan 8.300 nan 0.000 0.536 51 K N 2.402 122.817 120.400 0.024 0.000 2.098 51 K HA 0.435 4.758 4.320 0.004 0.000 0.258 51 K C -0.766 175.901 176.600 0.112 0.000 0.973 51 K CA -0.721 55.523 56.287 -0.071 0.000 0.898 51 K CB 1.681 33.904 32.500 -0.461 0.000 1.057 51 K HN 0.680 nan 8.250 nan 0.000 0.447 52 Q N -0.174 119.784 119.800 0.264 0.000 2.458 52 Q HA 0.757 5.099 4.340 0.004 0.000 0.282 52 Q C -1.204 175.185 176.000 0.649 0.000 1.106 52 Q CA -1.070 55.005 55.803 0.454 0.000 0.814 52 Q CB 2.518 31.513 28.738 0.428 0.000 1.425 52 Q HN 0.728 nan 8.270 nan 0.000 0.437 53 A N 1.037 124.322 122.820 0.775 0.000 2.609 53 A HA 0.731 5.054 4.320 0.004 0.000 0.291 53 A C -1.710 176.131 177.584 0.428 0.000 1.096 53 A CA -0.547 51.877 52.037 0.646 0.000 0.684 53 A CB 1.487 20.823 19.000 0.560 0.000 1.282 53 A HN 0.529 nan 8.150 nan 0.000 0.412 54 I N 1.041 121.697 120.570 0.143 0.000 2.436 54 I HA 0.487 4.660 4.170 0.004 0.000 0.289 54 I C -1.431 174.739 176.117 0.088 0.000 1.010 54 I CA -0.418 60.867 61.300 -0.024 0.000 1.098 54 I CB 1.467 39.240 38.000 -0.379 0.000 1.266 54 I HN 0.543 nan 8.210 nan 0.000 0.434 55 L N 6.299 127.596 121.223 0.124 0.000 2.406 55 L HA 0.513 4.855 4.340 0.004 0.000 0.270 55 L C -0.570 176.330 176.870 0.050 0.000 0.982 55 L CA 0.092 55.007 54.840 0.125 0.000 0.843 55 L CB 1.479 43.613 42.059 0.126 0.000 1.225 55 L HN 0.613 nan 8.230 nan 0.000 0.412 56 S N 4.011 119.713 115.700 0.003 0.000 2.547 56 S HA 0.627 5.099 4.470 0.004 0.000 0.281 56 S C -0.926 173.630 174.600 -0.073 0.000 1.118 56 S CA -0.783 57.395 58.200 -0.037 0.000 0.947 56 S CB 1.009 64.170 63.200 -0.065 0.000 1.053 56 S HN 0.593 nan 8.310 nan 0.000 0.482 57 N N 3.026 121.684 118.700 -0.070 0.000 2.470 57 N HA 0.380 5.123 4.740 0.004 0.000 0.268 57 N C 0.010 175.434 175.510 -0.143 0.000 1.136 57 N CA 0.125 53.116 53.050 -0.097 0.000 0.961 57 N CB 1.325 39.767 38.487 -0.076 0.000 1.067 57 N HN 0.811 nan 8.380 nan 0.000 0.468 58 T N -2.398 112.045 114.554 -0.184 0.000 2.907 58 T HA 0.766 5.118 4.350 0.004 0.000 0.290 58 T C 0.761 175.287 174.700 -0.290 0.000 1.066 58 T CA -0.752 61.205 62.100 -0.240 0.000 1.012 58 T CB 1.823 70.559 68.868 -0.219 0.000 1.184 58 T HN 0.242 nan 8.240 nan 0.000 0.522 59 A N 0.537 123.103 122.820 -0.423 0.000 1.881 59 A HA 0.312 4.634 4.320 0.004 0.000 0.210 59 A C 2.040 179.480 177.584 -0.241 0.000 1.239 59 A CA 0.985 52.744 52.037 -0.463 0.000 0.629 59 A CB -0.763 17.564 19.000 -1.123 0.000 0.906 59 A HN 0.826 nan 8.150 nan 0.000 0.460 60 T N -0.430 113.998 114.554 -0.210 0.000 2.971 60 T HA 0.220 4.573 4.350 0.004 0.000 0.252 60 T C 0.344 174.986 174.700 -0.096 0.000 1.022 60 T CA 0.301 62.338 62.100 -0.105 0.000 0.980 60 T CB 0.245 69.085 68.868 -0.047 0.000 1.044 60 T HN 0.224 nan 8.240 nan 0.000 0.501 61 S N 3.434 119.059 115.700 -0.125 0.000 2.429 61 S HA 0.455 4.927 4.470 0.004 0.000 0.302 61 S C -0.427 174.071 174.600 -0.171 0.000 1.115 61 S CA -1.066 57.064 58.200 -0.117 0.000 1.095 61 S CB 1.130 64.270 63.200 -0.100 0.000 0.987 61 S HN 0.504 nan 8.310 nan 0.000 0.474 62 D N 1.564 121.867 120.400 -0.162 0.000 2.506 62 D HA 0.242 4.884 4.640 0.004 0.000 0.272 62 D C 1.043 177.206 176.300 -0.228 0.000 1.214 62 D CA -0.624 53.249 54.000 -0.212 0.000 1.067 62 D CB -0.315 40.392 40.800 -0.155 0.000 1.117 62 D HN 0.272 nan 8.370 nan 0.000 0.578 63 T N -0.399 113.994 114.554 -0.267 0.000 2.759 63 T HA -0.126 4.226 4.350 0.004 0.000 0.269 63 T C 1.374 175.979 174.700 -0.158 0.000 1.042 63 T CA 1.213 63.166 62.100 -0.246 0.000 1.140 63 T CB -0.107 68.627 68.868 -0.223 0.000 0.864 63 T HN 0.413 nan 8.240 nan 0.000 0.455 64 E N 0.706 120.835 120.200 -0.118 0.000 2.106 64 E HA -0.046 4.306 4.350 0.004 0.000 0.192 64 E C 2.531 179.077 176.600 -0.091 0.000 0.984 64 E CA 0.619 56.968 56.400 -0.085 0.000 0.806 64 E CB -0.452 29.212 29.700 -0.060 0.000 0.750 64 E HN 0.342 nan 8.360 nan 0.000 0.458 65 V N 1.393 121.247 119.914 -0.100 0.000 2.295 65 V HA -0.252 3.870 4.120 0.004 0.000 0.246 65 V C 2.385 178.406 176.094 -0.122 0.000 1.049 65 V CA 1.387 63.628 62.300 -0.097 0.000 1.024 65 V CB -0.415 31.355 31.823 -0.088 0.000 0.648 65 V HN 0.135 nan 8.190 nan 0.000 0.447 66 I N -0.282 120.201 120.570 -0.145 0.000 2.286 66 I HA -0.192 3.981 4.170 0.004 0.000 0.248 66 I C 2.380 178.399 176.117 -0.163 0.000 1.115 66 I CA 1.502 62.702 61.300 -0.167 0.000 1.392 66 I CB -0.547 37.340 38.000 -0.189 0.000 1.065 66 I HN 0.228 nan 8.210 nan 0.000 0.418 67 K N -0.345 119.977 120.400 -0.131 0.000 2.103 67 K HA -0.212 4.110 4.320 0.004 0.000 0.207 67 K C 2.309 178.854 176.600 -0.091 0.000 1.048 67 K CA 1.350 57.583 56.287 -0.091 0.000 0.930 67 K CB -0.170 32.291 32.500 -0.064 0.000 0.716 67 K HN 0.167 nan 8.250 nan 0.000 0.444 68 R N 0.354 120.790 120.500 -0.108 0.000 2.092 68 R HA -0.069 4.273 4.340 0.004 0.000 0.231 68 R C 2.165 178.358 176.300 -0.178 0.000 1.119 68 R CA 0.735 56.769 56.100 -0.110 0.000 0.970 68 R CB -0.064 30.179 30.300 -0.094 0.000 0.864 68 R HN -0.024 nan 8.270 nan 0.000 0.440 69 V N 0.799 120.557 119.914 -0.259 0.000 2.244 69 V HA -0.226 3.896 4.120 0.004 0.000 0.244 69 V C 2.147 177.837 176.094 -0.675 0.000 1.042 69 V CA 1.706 63.702 62.300 -0.506 0.000 1.006 69 V CB -0.363 31.153 31.823 -0.512 0.000 0.641 69 V HN 0.305 nan 8.190 nan 0.000 0.446 70 L N -0.177 120.812 121.223 -0.391 0.000 2.129 70 L HA -0.237 4.106 4.340 0.004 0.000 0.212 70 L C 2.541 179.418 176.870 0.012 0.000 1.087 70 L CA 1.986 56.763 54.840 -0.104 0.000 0.757 70 L CB -1.126 40.952 42.059 0.032 0.000 0.896 70 L HN 0.396 nan 8.230 nan 0.000 0.434 71 T N -0.698 113.829 114.554 -0.045 0.000 2.737 71 T HA -0.160 4.192 4.350 0.004 0.000 0.265 71 T C 1.598 176.299 174.700 0.002 0.000 1.038 71 T CA 1.774 63.873 62.100 -0.003 0.000 1.144 71 T CB -0.436 68.418 68.868 -0.023 0.000 0.866 71 T HN 0.464 nan 8.240 nan 0.000 0.434 72 N N 0.268 118.924 118.700 -0.073 0.000 2.289 72 N HA -0.056 4.686 4.740 0.004 0.000 0.184 72 N C 1.275 176.866 175.510 0.135 0.000 1.016 72 N CA 0.753 53.788 53.050 -0.024 0.000 0.872 72 N CB -0.149 38.276 38.487 -0.103 0.000 0.973 72 N HN 0.224 nan 8.380 nan 0.000 0.433 73 F N -0.112 119.860 119.950 0.037 0.000 2.456 73 F HA 0.172 4.701 4.527 0.004 0.000 0.298 73 F C 2.111 177.942 175.800 0.051 0.000 1.104 73 F CA 0.658 58.682 58.000 0.040 0.000 1.435 73 F CB -0.633 38.394 39.000 0.045 0.000 1.078 73 F HN 0.110 nan 8.300 nan 0.000 0.546 74 G N 0.718 109.662 108.800 0.239 0.000 2.159 74 G HA2 -0.263 3.699 3.960 0.004 0.000 0.227 74 G HA3 -0.263 3.699 3.960 0.004 0.000 0.227 74 G C 0.910 175.919 174.900 0.182 0.000 0.986 74 G CA 0.354 45.550 45.100 0.160 0.000 0.651 74 G HN 0.507 nan 8.290 nan 0.000 0.523 75 I N -2.646 118.084 120.570 0.268 0.000 4.154 75 I HA 0.466 4.639 4.170 0.004 0.000 0.334 75 I C 1.879 178.224 176.117 0.380 0.000 1.371 75 I CA -0.598 60.926 61.300 0.372 0.000 1.110 75 I CB -0.173 38.073 38.000 0.410 0.000 1.085 75 I HN 0.034 nan 8.210 nan 0.000 0.398 76 I N 3.168 123.906 120.570 0.281 0.000 2.248 76 I HA -0.282 3.890 4.170 0.004 0.000 0.248 76 I C 1.589 177.843 176.117 0.229 0.000 1.107 76 I CA 1.937 63.413 61.300 0.294 0.000 1.373 76 I CB -0.560 37.527 38.000 0.144 0.000 1.055 76 I HN 0.351 nan 8.210 nan 0.000 0.418 77 D N -0.765 119.658 120.400 0.039 0.000 2.371 77 D HA -0.145 4.498 4.640 0.004 0.000 0.221 77 D C 1.807 177.996 176.300 -0.185 0.000 0.986 77 D CA 0.653 54.606 54.000 -0.078 0.000 0.899 77 D CB -0.146 40.560 40.800 -0.156 0.000 0.902 77 D HN 0.458 nan 8.370 nan 0.000 0.530 78 Y N -0.762 119.374 120.300 -0.273 0.000 2.561 78 Y HA 0.006 4.559 4.550 0.004 0.000 0.291 78 Y C 0.376 175.965 175.900 -0.518 0.000 1.141 78 Y CA 0.173 57.964 58.100 -0.515 0.000 1.303 78 Y CB 0.141 38.064 38.460 -0.895 0.000 1.015 78 Y HN -0.186 nan 8.280 nan 0.000 0.547 79 F N -0.321 119.775 119.950 0.242 0.000 2.444 79 F HA 0.266 4.795 4.527 0.004 0.000 0.342 79 F C 0.467 176.384 175.800 0.195 0.000 1.121 79 F CA -1.463 56.675 58.000 0.229 0.000 0.997 79 F CB 1.202 40.319 39.000 0.195 0.000 1.130 79 F HN -0.174 nan 8.300 nan 0.000 0.454 80 D N 1.586 122.228 120.400 0.404 0.000 2.305 80 D HA 0.015 4.657 4.640 0.004 0.000 0.206 80 D C -0.453 176.079 176.300 0.386 0.000 0.974 80 D CA 1.242 55.439 54.000 0.328 0.000 0.871 80 D CB 0.274 41.264 40.800 0.317 0.000 0.947 80 D HN 0.275 nan 8.370 nan 0.000 0.516 81 F N 0.273 120.375 119.950 0.253 0.000 2.591 81 F HA 0.501 5.031 4.527 0.004 0.000 0.309 81 F C -1.848 174.064 175.800 0.187 0.000 1.098 81 F CA -1.058 57.056 58.000 0.190 0.000 0.937 81 F CB 1.432 40.522 39.000 0.150 0.000 1.250 81 F HN -0.331 nan 8.300 nan 0.000 0.447 82 I N 5.779 125.919 120.570 -0.716 0.000 2.610 82 I HA 0.334 4.506 4.170 0.004 0.000 0.289 82 I C -2.013 173.722 176.117 -0.637 0.000 1.163 82 I CA -0.846 60.151 61.300 -0.506 0.000 1.044 82 I CB 2.405 40.250 38.000 -0.258 0.000 1.251 82 I HN 0.640 nan 8.210 nan 0.000 0.424 83 Y N 4.944 124.948 120.300 -0.493 0.000 2.479 83 Y HA 0.760 5.313 4.550 0.004 0.000 0.338 83 Y C -1.237 174.566 175.900 -0.161 0.000 1.055 83 Y CA -0.610 57.317 58.100 -0.289 0.000 1.023 83 Y CB 1.992 40.384 38.460 -0.113 0.000 1.287 83 Y HN 0.642 nan 8.280 nan 0.000 0.447 84 A N 2.707 124.978 122.820 -0.915 0.000 2.355 84 A HA 0.506 4.828 4.320 0.004 0.000 0.317 84 A C 0.579 177.700 177.584 -0.772 0.000 1.094 84 A CA -0.063 51.616 52.037 -0.597 0.000 0.764 84 A CB 1.014 19.768 19.000 -0.410 0.000 1.230 84 A HN 1.086 nan 8.150 nan 0.000 0.448 85 S N 1.847 117.342 115.700 -0.341 0.000 2.382 85 S HA -0.188 4.285 4.470 0.004 0.000 0.228 85 S C 0.872 175.350 174.600 -0.204 0.000 1.027 85 S CA 1.221 59.314 58.200 -0.179 0.000 0.991 85 S CB -0.715 62.445 63.200 -0.067 0.000 0.823 85 S HN 1.213 nan 8.310 nan 0.000 0.469 86 N N 0.355 118.922 118.700 -0.223 0.000 2.725 86 N HA -0.181 4.561 4.740 0.004 0.000 0.251 86 N C 0.149 175.588 175.510 -0.117 0.000 1.031 86 N CA 0.392 53.338 53.050 -0.174 0.000 0.720 86 N CB -1.166 37.213 38.487 -0.180 0.000 0.930 86 N HN 0.485 nan 8.380 nan 0.000 0.543 87 S N -0.125 115.507 115.700 -0.113 0.000 2.469 87 S HA -0.115 4.358 4.470 0.004 0.000 0.238 87 S C 1.406 175.983 174.600 -0.038 0.000 0.998 87 S CA 0.629 58.788 58.200 -0.069 0.000 0.957 87 S CB 0.100 63.261 63.200 -0.064 0.000 0.764 87 S HN 0.468 nan 8.310 nan 0.000 0.514 88 E N 0.396 120.574 120.200 -0.038 0.000 2.170 88 E HA 0.107 4.459 4.350 0.004 0.000 0.191 88 E C 1.462 178.056 176.600 -0.011 0.000 0.981 88 E CA 0.609 57.009 56.400 -0.000 0.000 0.830 88 E CB 0.090 29.805 29.700 0.026 0.000 0.775 88 E HN 0.434 nan 8.360 nan 0.000 0.470 89 L N 0.011 121.216 121.223 -0.030 0.000 2.609 89 L HA 0.112 4.454 4.340 0.004 0.000 0.230 89 L C 0.706 177.559 176.870 -0.029 0.000 1.087 89 L CA -0.076 54.747 54.840 -0.028 0.000 0.874 89 L CB 0.562 42.598 42.059 -0.037 0.000 1.114 89 L HN -0.051 nan 8.230 nan 0.000 0.488 90 Q N 1.983 121.762 119.800 -0.035 0.000 2.368 90 Q HA 0.335 4.677 4.340 0.004 0.000 0.256 90 Q C -2.458 173.529 176.000 -0.021 0.000 0.980 90 Q CA -2.032 53.753 55.803 -0.030 0.000 0.887 90 Q CB 1.178 29.892 28.738 -0.039 0.000 1.221 90 Q HN -0.126 nan 8.270 nan 0.000 0.458 91 P HA 0.177 nan 4.420 nan 0.000 0.264 91 P C -0.136 177.154 177.300 -0.017 0.000 1.193 91 P CA 0.740 63.832 63.100 -0.013 0.000 0.763 91 P CB 0.726 32.421 31.700 -0.009 0.000 0.810 92 G N 0.709 109.498 108.800 -0.019 0.000 2.351 92 G HA2 -0.116 3.847 3.960 0.004 0.000 0.297 92 G HA3 -0.116 3.847 3.960 0.004 0.000 0.297 92 G C 0.275 175.153 174.900 -0.037 0.000 1.054 92 G CA 0.164 45.249 45.100 -0.025 0.000 1.123 92 G HN 0.835 nan 8.290 nan 0.000 0.512 93 K N 1.662 122.043 120.400 -0.033 0.000 2.322 93 K HA 0.746 5.068 4.320 0.004 0.000 0.283 93 K C 0.942 177.513 176.600 -0.049 0.000 1.042 93 K CA 0.358 56.624 56.287 -0.036 0.000 0.958 93 K CB 0.340 32.823 32.500 -0.030 0.000 0.984 93 K HN 1.320 nan 8.250 nan 0.000 0.473 94 M N 0.813 120.371 119.600 -0.071 0.000 2.318 94 M HA 0.602 5.085 4.480 0.004 0.000 0.347 94 M C -0.279 175.987 176.300 -0.056 0.000 1.175 94 M CA -0.463 54.781 55.300 -0.093 0.000 1.075 94 M CB 0.975 33.460 32.600 -0.191 0.000 1.614 94 M HN 0.764 nan 8.290 nan 0.000 0.456 95 E N 1.160 121.322 120.200 -0.063 0.000 2.390 95 E HA 0.492 4.845 4.350 0.004 0.000 0.277 95 E C -1.639 174.915 176.600 -0.078 0.000 0.939 95 E CA -1.275 55.088 56.400 -0.062 0.000 0.769 95 E CB 1.799 31.473 29.700 -0.043 0.000 1.251 95 E HN 0.641 nan 8.360 nan 0.000 0.450 96 K N 1.410 121.748 120.400 -0.103 0.000 2.485 96 K HA 0.067 4.389 4.320 0.004 0.000 0.277 96 K C -1.692 174.922 176.600 0.024 0.000 0.990 96 K CA -1.013 55.253 56.287 -0.034 0.000 0.994 96 K CB 0.376 32.863 32.500 -0.021 0.000 0.906 96 K HN 0.400 nan 8.250 nan 0.000 0.488 97 P HA 0.050 nan 4.420 nan 0.000 0.261 97 P C -0.855 176.581 177.300 0.227 0.000 1.352 97 P CA 0.017 63.230 63.100 0.187 0.000 0.891 97 P CB 0.287 32.001 31.700 0.023 0.000 1.383 98 D N 0.936 121.411 120.400 0.126 0.000 2.455 98 D HA 0.068 4.711 4.640 0.004 0.000 0.241 98 D C 1.794 178.210 176.300 0.193 0.000 1.138 98 D CA 0.275 54.333 54.000 0.097 0.000 0.877 98 D CB 0.922 41.739 40.800 0.027 0.000 1.187 98 D HN -0.004 nan 8.370 nan 0.000 0.451 99 K N 1.705 122.191 120.400 0.144 0.000 2.113 99 K HA -0.203 4.119 4.320 0.004 0.000 0.208 99 K C 1.967 178.658 176.600 0.150 0.000 1.047 99 K CA 2.091 58.477 56.287 0.165 0.000 0.928 99 K CB -1.303 31.229 32.500 0.052 0.000 0.716 99 K HN 0.552 nan 8.250 nan 0.000 0.446 100 T N 0.651 115.244 114.554 0.064 0.000 2.635 100 T HA -0.149 4.203 4.350 0.004 0.000 0.267 100 T C 1.943 176.641 174.700 -0.004 0.000 1.040 100 T CA 1.552 63.663 62.100 0.019 0.000 1.156 100 T CB -0.311 68.543 68.868 -0.023 0.000 0.863 100 T HN 0.493 nan 8.240 nan 0.000 0.430 101 I N -0.132 120.385 120.570 -0.088 0.000 2.315 101 I HA -0.120 4.053 4.170 0.004 0.000 0.248 101 I C 1.728 177.722 176.117 -0.205 0.000 1.117 101 I CA 1.354 62.519 61.300 -0.225 0.000 1.404 101 I CB -0.092 37.707 38.000 -0.336 0.000 1.071 101 I HN 0.179 nan 8.210 nan 0.000 0.419 102 F N 0.759 120.712 119.950 0.005 0.000 2.163 102 F HA -0.189 4.341 4.527 0.005 0.000 0.297 102 F C 2.197 177.979 175.800 -0.030 0.000 1.094 102 F CA 1.171 59.164 58.000 -0.012 0.000 1.290 102 F CB -0.617 38.357 39.000 -0.042 0.000 1.017 102 F HN 0.079 nan 8.300 nan 0.000 0.483 103 D N -0.186 120.309 120.400 0.159 0.000 2.178 103 D HA -0.201 4.441 4.640 0.004 0.000 0.201 103 D C 1.971 178.280 176.300 0.014 0.000 0.980 103 D CA 1.028 55.062 54.000 0.057 0.000 0.842 103 D CB -0.690 40.136 40.800 0.043 0.000 0.948 103 D HN 0.241 nan 8.370 nan 0.000 0.472 104 F N 1.448 121.324 119.950 -0.123 0.000 2.134 104 F HA -0.199 4.330 4.527 0.004 0.000 0.299 104 F C 2.258 177.893 175.800 -0.275 0.000 1.097 104 F CA 1.360 59.249 58.000 -0.184 0.000 1.264 104 F CB -0.291 38.579 39.000 -0.217 0.000 1.001 104 F HN -0.149 nan 8.300 nan 0.000 0.479 105 T N 1.608 116.091 114.554 -0.118 0.000 2.708 105 T HA -0.165 4.187 4.350 0.004 0.000 0.266 105 T C 2.118 176.500 174.700 -0.530 0.000 1.037 105 T CA 1.747 63.583 62.100 -0.441 0.000 1.146 105 T CB -0.535 68.261 68.868 -0.119 0.000 0.865 105 T HN 0.237 nan 8.240 nan 0.000 0.435 106 L N 1.033 122.089 121.223 -0.279 0.000 2.083 106 L HA -0.125 4.217 4.340 0.004 0.000 0.209 106 L C 2.571 179.265 176.870 -0.295 0.000 1.083 106 L CA 1.334 56.025 54.840 -0.249 0.000 0.752 106 L CB -0.637 41.343 42.059 -0.131 0.000 0.899 106 L HN 0.317 nan 8.230 nan 0.000 0.433 107 N N 0.108 118.622 118.700 -0.310 0.000 2.084 107 N HA -0.186 4.557 4.740 0.004 0.000 0.190 107 N C 1.840 177.121 175.510 -0.381 0.000 1.030 107 N CA 1.453 54.320 53.050 -0.305 0.000 0.849 107 N CB -0.035 38.276 38.487 -0.293 0.000 1.012 107 N HN 0.285 nan 8.380 nan 0.000 0.423 108 A N 0.284 122.752 122.820 -0.586 0.000 1.930 108 A HA -0.023 4.299 4.320 0.004 0.000 0.217 108 A C 2.111 179.453 177.584 -0.403 0.000 1.175 108 A CA 0.916 52.616 52.037 -0.562 0.000 0.627 108 A CB -0.664 17.804 19.000 -0.887 0.000 0.815 108 A HN 0.377 nan 8.150 nan 0.000 0.443 109 L N -1.518 119.423 121.223 -0.470 0.000 2.395 109 L HA -0.048 4.294 4.340 0.004 0.000 0.218 109 L C 0.406 177.130 176.870 -0.243 0.000 1.130 109 L CA 0.233 54.874 54.840 -0.330 0.000 0.826 109 L CB -0.181 41.591 42.059 -0.478 0.000 0.941 109 L HN 0.389 nan 8.230 nan 0.000 0.451 110 Q N 0.679 120.341 119.800 -0.230 0.000 2.470 110 Q HA -0.183 4.160 4.340 0.004 0.000 0.294 110 Q C -0.464 175.457 176.000 -0.132 0.000 1.356 110 Q CA 1.082 56.795 55.803 -0.150 0.000 0.805 110 Q CB -1.942 26.741 28.738 -0.090 0.000 1.157 110 Q HN 0.696 nan 8.270 nan 0.000 0.431 111 I N -4.055 116.408 120.570 -0.178 0.000 3.145 111 I HA 0.696 4.868 4.170 0.004 0.000 0.313 111 I C 0.016 176.069 176.117 -0.107 0.000 1.122 111 I CA -1.436 59.783 61.300 -0.135 0.000 0.987 111 I CB 2.037 39.908 38.000 -0.214 0.000 1.236 111 I HN -0.117 nan 8.210 nan 0.000 0.453 112 D N 0.804 121.166 120.400 -0.062 0.000 2.253 112 D HA 0.240 4.882 4.640 0.004 0.000 0.249 112 D C 1.076 177.343 176.300 -0.055 0.000 1.049 112 D CA -0.630 53.338 54.000 -0.053 0.000 0.929 112 D CB 1.564 42.347 40.800 -0.029 0.000 1.176 112 D HN 0.699 nan 8.370 nan 0.000 0.437 113 K N 0.249 120.609 120.400 -0.067 0.000 2.103 113 K HA -0.190 4.132 4.320 0.004 0.000 0.207 113 K C 1.451 177.994 176.600 -0.094 0.000 1.048 113 K CA 1.736 57.972 56.287 -0.085 0.000 0.930 113 K CB -0.803 31.633 32.500 -0.107 0.000 0.716 113 K HN 0.521 nan 8.250 nan 0.000 0.444 114 T N -1.215 113.294 114.554 -0.076 0.000 3.098 114 T HA -0.029 4.323 4.350 0.004 0.000 0.266 114 T C 1.138 175.866 174.700 0.047 0.000 1.145 114 T CA 0.957 63.025 62.100 -0.054 0.000 1.092 114 T CB -0.082 68.777 68.868 -0.016 0.000 0.908 114 T HN 0.441 nan 8.240 nan 0.000 0.526 115 E N 0.524 120.755 120.200 0.052 0.000 2.481 115 E HA 0.515 4.868 4.350 0.004 0.000 0.198 115 E C 0.513 177.211 176.600 0.163 0.000 1.027 115 E CA -0.274 56.197 56.400 0.120 0.000 0.900 115 E CB 0.614 30.376 29.700 0.104 0.000 0.993 115 E HN 0.660 nan 8.360 nan 0.000 0.482 116 A N 0.747 123.633 122.820 0.109 0.000 2.384 116 A HA 0.693 5.015 4.320 0.004 0.000 0.312 116 A C -1.115 176.521 177.584 0.086 0.000 1.113 116 A CA -0.651 51.451 52.037 0.109 0.000 0.779 116 A CB 1.937 20.969 19.000 0.054 0.000 1.307 116 A HN 0.049 nan 8.150 nan 0.000 0.436 117 V N 2.046 121.977 119.914 0.029 0.000 2.709 117 V HA 0.740 4.862 4.120 0.004 0.000 0.308 117 V C -0.937 175.109 176.094 -0.079 0.000 1.062 117 V CA -0.672 61.620 62.300 -0.012 0.000 0.901 117 V CB 1.767 33.561 31.823 -0.048 0.000 1.003 117 V HN 1.089 nan 8.190 nan 0.000 0.425 118 M N 6.960 126.529 119.600 -0.052 0.000 2.264 118 M HA 0.716 5.199 4.480 0.004 0.000 0.352 118 M C -1.403 174.841 176.300 -0.092 0.000 1.173 118 M CA 0.064 55.341 55.300 -0.039 0.000 1.075 118 M CB 1.448 34.062 32.600 0.024 0.000 1.621 118 M HN 0.461 nan 8.290 nan 0.000 0.457 119 V N 4.834 124.665 119.914 -0.137 0.000 2.531 119 V HA 0.994 5.117 4.120 0.004 0.000 0.301 119 V C 0.161 176.283 176.094 0.046 0.000 1.034 119 V CA -0.202 62.014 62.300 -0.140 0.000 0.865 119 V CB 1.118 32.636 31.823 -0.508 0.000 0.995 119 V HN 1.033 nan 8.190 nan 0.000 0.424 120 G N 3.090 111.967 108.800 0.129 0.000 2.488 120 G HA2 0.323 4.286 3.960 0.004 0.000 0.301 120 G HA3 0.323 4.286 3.960 0.004 0.000 0.301 120 G C -0.127 174.942 174.900 0.282 0.000 1.339 120 G CA 0.107 45.317 45.100 0.184 0.000 0.803 120 G HN 0.558 nan 8.290 nan 0.000 0.482 121 N N -1.627 117.229 118.700 0.261 0.000 2.273 121 N HA 0.074 4.816 4.740 0.004 0.000 0.192 121 N C 0.024 175.789 175.510 0.426 0.000 1.132 121 N CA 0.363 53.616 53.050 0.338 0.000 0.887 121 N CB 0.994 39.584 38.487 0.172 0.000 1.048 121 N HN 0.334 nan 8.380 nan 0.000 0.490 122 T N 1.628 116.319 114.554 0.228 0.000 2.743 122 T HA 0.243 4.595 4.350 0.004 0.000 0.292 122 T C 0.352 175.029 174.700 -0.037 0.000 0.972 122 T CA -0.654 61.535 62.100 0.148 0.000 0.967 122 T CB 1.050 69.963 68.868 0.076 0.000 0.926 122 T HN 0.002 nan 8.240 nan 0.000 0.459 123 F N 2.960 122.771 119.950 -0.232 0.000 2.102 123 F HA -0.071 4.458 4.527 0.003 0.000 0.298 123 F C 2.009 177.632 175.800 -0.293 0.000 1.105 123 F CA 1.602 59.268 58.000 -0.556 0.000 1.239 123 F CB 0.047 38.704 39.000 -0.571 0.000 0.991 123 F HN 0.483 nan 8.300 nan 0.000 0.474 124 E N -0.429 119.709 120.200 -0.103 0.000 2.268 124 E HA -0.098 4.254 4.350 0.004 0.000 0.195 124 E C 2.234 178.750 176.600 -0.140 0.000 0.995 124 E CA 1.215 57.545 56.400 -0.116 0.000 0.836 124 E CB -0.179 29.532 29.700 0.018 0.000 0.763 124 E HN 0.511 nan 8.360 nan 0.000 0.491 125 S N -0.729 114.905 115.700 -0.111 0.000 2.748 125 S HA 0.036 4.508 4.470 0.004 0.000 0.241 125 S C 1.400 175.982 174.600 -0.030 0.000 1.064 125 S CA 0.046 58.216 58.200 -0.050 0.000 0.892 125 S CB -0.046 63.150 63.200 -0.005 0.000 0.810 125 S HN -0.028 nan 8.310 nan 0.000 0.555 126 D N 2.128 122.494 120.400 -0.058 0.000 2.103 126 D HA 0.058 4.700 4.640 0.004 0.000 0.199 126 D C 2.017 178.222 176.300 -0.158 0.000 0.978 126 D CA 0.993 54.988 54.000 -0.009 0.000 0.829 126 D CB -0.159 40.649 40.800 0.014 0.000 0.981 126 D HN 0.329 nan 8.370 nan 0.000 0.464 127 I N 0.507 120.842 120.570 -0.391 0.000 2.339 127 I HA -0.069 4.104 4.170 0.004 0.000 0.245 127 I C 2.488 178.218 176.117 -0.644 0.000 1.096 127 I CA 0.320 61.295 61.300 -0.542 0.000 1.408 127 I CB -0.890 36.627 38.000 -0.806 0.000 1.092 127 I HN -0.073 nan 8.210 nan 0.000 0.423 128 I N 1.720 121.770 120.570 -0.867 0.000 2.394 128 I HA -0.120 4.053 4.170 0.004 0.000 0.251 128 I C 2.381 178.241 176.117 -0.429 0.000 1.136 128 I CA 1.381 62.283 61.300 -0.664 0.000 1.425 128 I CB -0.632 36.975 38.000 -0.656 0.000 1.079 128 I HN 0.140 nan 8.210 nan 0.000 0.425 129 G N -0.243 108.337 108.800 -0.367 0.000 2.404 129 G HA2 -0.196 3.766 3.960 0.004 0.000 0.215 129 G HA3 -0.196 3.766 3.960 0.004 0.000 0.215 129 G C 1.750 176.107 174.900 -0.906 0.000 1.174 129 G CA 0.637 45.516 45.100 -0.367 0.000 0.780 129 G HN 0.546 nan 8.290 nan 0.000 0.537 130 A N 0.931 123.261 122.820 -0.818 0.000 1.902 130 A HA -0.104 4.218 4.320 0.004 0.000 0.217 130 A C 2.187 179.454 177.584 -0.529 0.000 1.181 130 A CA 1.827 53.393 52.037 -0.785 0.000 0.623 130 A CB -0.609 18.153 19.000 -0.397 0.000 0.818 130 A HN 0.439 nan 8.150 nan 0.000 0.443 131 N N -0.309 118.144 118.700 -0.411 0.000 2.120 131 N HA -0.149 4.594 4.740 0.004 0.000 0.188 131 N C 1.927 177.263 175.510 -0.291 0.000 1.024 131 N CA 1.245 54.112 53.050 -0.305 0.000 0.852 131 N CB -0.137 38.199 38.487 -0.252 0.000 1.003 131 N HN 0.507 nan 8.380 nan 0.000 0.424 132 R N 0.102 120.415 120.500 -0.312 0.000 2.148 132 R HA 0.072 4.414 4.340 0.004 0.000 0.223 132 R C 1.872 178.026 176.300 -0.242 0.000 1.088 132 R CA 0.975 56.932 56.100 -0.238 0.000 0.985 132 R CB -0.069 30.111 30.300 -0.199 0.000 0.880 132 R HN 0.167 nan 8.270 nan 0.000 0.451 133 A N 0.182 122.790 122.820 -0.354 0.000 2.238 133 A HA 0.217 4.540 4.320 0.004 0.000 0.208 133 A C 1.282 178.717 177.584 -0.249 0.000 1.177 133 A CA 0.680 52.540 52.037 -0.295 0.000 0.804 133 A CB -0.132 18.620 19.000 -0.414 0.000 0.823 133 A HN 0.424 nan 8.150 nan 0.000 0.482 134 G N -0.805 107.836 108.800 -0.265 0.000 2.137 134 G HA2 -0.217 3.745 3.960 0.004 0.000 0.237 134 G HA3 -0.217 3.745 3.960 0.004 0.000 0.237 134 G C -0.026 174.690 174.900 -0.307 0.000 1.002 134 G CA 0.355 45.303 45.100 -0.253 0.000 0.702 134 G HN 0.515 nan 8.290 nan 0.000 0.515 135 I N 1.601 121.975 120.570 -0.327 0.000 2.377 135 I HA 0.367 4.539 4.170 0.004 0.000 0.293 135 I C 0.816 176.765 176.117 -0.280 0.000 0.987 135 I CA -1.318 59.798 61.300 -0.306 0.000 1.185 135 I CB 0.941 38.800 38.000 -0.235 0.000 1.341 135 I HN 0.027 nan 8.210 nan 0.000 0.455 136 H N 4.078 123.102 119.070 -0.077 0.000 2.929 136 H HA 0.386 4.944 4.556 0.003 0.000 0.358 136 H C -0.066 175.233 175.328 -0.048 0.000 1.111 136 H CA -0.045 55.985 56.048 -0.029 0.000 1.409 136 H CB 0.852 30.639 29.762 0.042 0.000 1.373 136 H HN 0.715 nan 8.280 nan 0.000 0.610 137 A N 2.660 125.555 122.820 0.125 0.000 2.475 137 A HA 0.577 4.899 4.320 0.004 0.000 0.301 137 A C -0.492 177.147 177.584 0.091 0.000 1.059 137 A CA -0.700 51.367 52.037 0.051 0.000 0.710 137 A CB 1.281 20.273 19.000 -0.014 0.000 1.288 137 A HN 0.584 nan 8.150 nan 0.000 0.408 138 I N 1.352 121.954 120.570 0.053 0.000 2.362 138 I HA 0.300 4.473 4.170 0.004 0.000 0.289 138 I C -1.173 175.063 176.117 0.198 0.000 0.994 138 I CA -0.224 61.129 61.300 0.089 0.000 1.158 138 I CB 1.492 39.482 38.000 -0.018 0.000 1.315 138 I HN 0.744 nan 8.210 nan 0.000 0.451 139 W N 8.770 130.088 121.300 0.029 0.000 2.318 139 W HA 0.507 5.169 4.660 0.003 0.000 0.315 139 W C -0.991 175.544 176.519 0.027 0.000 1.033 139 W CA -1.380 55.994 57.345 0.049 0.000 1.275 139 W CB 0.712 30.235 29.460 0.104 0.000 1.250 139 W HN 0.270 nan 8.180 nan 0.000 0.421 140 L N 6.696 127.975 121.223 0.092 0.000 2.453 140 L HA 0.020 4.362 4.340 0.004 0.000 0.272 140 L C 1.300 177.897 176.870 -0.455 0.000 1.182 140 L CA 0.132 54.887 54.840 -0.143 0.000 0.858 140 L CB 0.582 42.601 42.059 -0.068 0.000 1.120 140 L HN 0.441 nan 8.230 nan 0.000 0.474 141 Q N 0.902 120.394 119.800 -0.514 0.000 2.317 141 Q HA 0.057 4.400 4.340 0.004 0.000 0.220 141 Q C 0.257 175.798 176.000 -0.766 0.000 0.873 141 Q CA -0.113 55.309 55.803 -0.636 0.000 0.936 141 Q CB 0.072 28.554 28.738 -0.427 0.000 1.105 141 Q HN 0.615 nan 8.270 nan 0.000 0.520 142 N N 3.374 121.390 118.700 -1.140 0.000 2.374 142 N HA -0.048 4.694 4.740 0.004 0.000 0.269 142 N C -1.990 173.102 175.510 -0.698 0.000 1.310 142 N CA -0.964 51.152 53.050 -1.557 0.000 0.877 142 N CB 0.999 38.644 38.487 -1.402 0.000 1.096 142 N HN -0.128 nan 8.380 nan 0.000 0.484 143 P HA -0.118 nan 4.420 nan 0.000 0.229 143 P C 0.620 177.837 177.300 -0.138 0.000 1.150 143 P CA 0.908 63.880 63.100 -0.213 0.000 0.765 143 P CB 0.076 31.720 31.700 -0.094 0.000 0.783 144 E N 0.073 120.177 120.200 -0.160 0.000 2.371 144 E HA -0.061 4.291 4.350 0.004 0.000 0.194 144 E C 1.216 177.770 176.600 -0.076 0.000 1.012 144 E CA 0.886 57.234 56.400 -0.085 0.000 0.860 144 E CB -0.184 29.480 29.700 -0.059 0.000 0.811 144 E HN 0.225 nan 8.360 nan 0.000 0.502 145 V N -2.069 117.779 119.914 -0.110 0.000 3.497 145 V HA 0.296 4.418 4.120 0.004 0.000 0.272 145 V C 0.837 176.923 176.094 -0.015 0.000 1.474 145 V CA -0.327 61.941 62.300 -0.053 0.000 1.025 145 V CB -0.168 31.625 31.823 -0.049 0.000 0.820 145 V HN 0.323 nan 8.190 nan 0.000 0.437 146 C N 3.082 122.339 119.300 -0.073 0.000 2.627 146 C HA 0.635 5.097 4.460 0.004 0.000 0.404 146 C C 0.028 175.087 174.990 0.115 0.000 1.340 146 C CA -0.279 58.736 59.018 -0.006 0.000 1.758 146 C CB -1.534 26.063 27.740 -0.238 0.000 2.501 146 C HN 0.585 nan 8.230 nan 0.000 0.588 147 L N 6.463 127.855 121.223 0.281 0.000 2.341 147 L HA 0.606 4.948 4.340 0.004 0.000 0.278 147 L C -0.287 176.801 176.870 0.364 0.000 1.005 147 L CA -0.131 54.855 54.840 0.242 0.000 0.818 147 L CB 1.453 43.613 42.059 0.169 0.000 1.259 147 L HN 0.706 nan 8.230 nan 0.000 0.418 148 Q N 1.468 121.426 119.800 0.264 0.000 2.295 148 Q HA 0.232 4.574 4.340 0.004 0.000 0.268 148 Q C -1.100 174.976 176.000 0.128 0.000 1.010 148 Q CA -0.502 55.438 55.803 0.229 0.000 0.856 148 Q CB 2.589 31.454 28.738 0.213 0.000 1.349 148 Q HN 0.630 nan 8.270 nan 0.000 0.412 149 D N 2.058 122.529 120.400 0.118 0.000 2.323 149 D HA 0.088 4.730 4.640 0.004 0.000 0.218 149 D C -0.288 176.046 176.300 0.056 0.000 0.973 149 D CA 0.729 54.776 54.000 0.077 0.000 0.890 149 D CB 0.856 41.700 40.800 0.074 0.000 1.011 149 D HN 0.546 nan 8.370 nan 0.000 0.499 150 E N -0.155 120.083 120.200 0.063 0.000 2.392 150 E HA 0.266 4.619 4.350 0.004 0.000 0.279 150 E C -0.957 175.648 176.600 0.008 0.000 0.964 150 E CA -0.629 55.793 56.400 0.037 0.000 0.777 150 E CB 1.794 31.525 29.700 0.052 0.000 1.249 150 E HN -0.251 nan 8.360 nan 0.000 0.449 151 R N 3.336 123.818 120.500 -0.029 0.000 2.893 151 R HA 0.232 4.574 4.340 0.004 0.000 0.243 151 R C -0.209 176.125 176.300 0.057 0.000 1.481 151 R CA -0.077 55.978 56.100 -0.075 0.000 1.250 151 R CB -0.493 29.767 30.300 -0.066 0.000 1.213 151 R HN 0.318 nan 8.270 nan 0.000 0.609 152 L N 3.433 124.784 121.223 0.212 0.000 2.439 152 L HA 0.213 4.556 4.340 0.004 0.000 0.269 152 L C -1.758 175.207 176.870 0.159 0.000 1.179 152 L CA -2.042 52.907 54.840 0.182 0.000 0.828 152 L CB 0.097 42.263 42.059 0.179 0.000 1.106 152 L HN 0.137 nan 8.230 nan 0.000 0.467 153 P HA 0.165 nan 4.420 nan 0.000 0.267 153 P C -0.844 176.478 177.300 0.038 0.000 1.209 153 P CA 0.213 63.342 63.100 0.048 0.000 0.763 153 P CB 0.448 32.158 31.700 0.018 0.000 0.816 154 L N 2.851 124.103 121.223 0.048 0.000 2.322 154 L HA 0.676 5.018 4.340 0.004 0.000 0.269 154 L C 0.416 177.280 176.870 -0.010 0.000 1.012 154 L CA -1.208 53.641 54.840 0.015 0.000 0.815 154 L CB 1.789 43.887 42.059 0.065 0.000 1.295 154 L HN 0.165 nan 8.230 nan 0.000 0.438 155 V N -1.261 118.623 119.914 -0.049 0.000 3.103 155 V HA 1.020 5.143 4.120 0.004 0.000 0.318 155 V C -0.504 175.532 176.094 -0.097 0.000 1.114 155 V CA -0.714 61.549 62.300 -0.062 0.000 1.020 155 V CB 1.670 33.443 31.823 -0.084 0.000 1.085 155 V HN 0.872 nan 8.190 nan 0.000 0.446 156 A N 2.010 124.761 122.820 -0.114 0.000 2.488 156 A HA 0.865 5.187 4.320 0.004 0.000 0.295 156 A C -2.567 174.868 177.584 -0.249 0.000 1.045 156 A CA -1.080 50.821 52.037 -0.227 0.000 0.703 156 A CB 0.993 19.962 19.000 -0.050 0.000 1.271 156 A HN 0.927 nan 8.150 nan 0.000 0.400 157 P HA 0.436 nan 4.420 nan 0.000 0.273 157 P C -2.625 174.395 177.300 -0.466 0.000 1.250 157 P CA -0.903 61.664 63.100 -0.887 0.000 0.793 157 P CB -0.321 30.953 31.700 -0.709 0.000 1.011 158 P HA 0.107 nan 4.420 nan 0.000 0.271 158 P C -0.692 176.377 177.300 -0.385 0.000 1.233 158 P CA 0.195 63.011 63.100 -0.473 0.000 0.789 158 P CB 0.308 31.750 31.700 -0.431 0.000 0.951 159 F N -0.708 119.449 119.950 0.344 0.000 2.403 159 F HA 0.345 4.873 4.527 0.002 0.000 0.326 159 F C 0.510 176.393 175.800 0.137 0.000 1.081 159 F CA -0.682 57.429 58.000 0.185 0.000 1.041 159 F CB 1.188 40.262 39.000 0.124 0.000 1.234 159 F HN -0.075 nan 8.300 nan 0.000 0.503 160 V N 4.277 124.382 119.914 0.319 0.000 2.349 160 V HA 0.337 4.459 4.120 0.004 0.000 0.284 160 V C -0.166 176.085 176.094 0.262 0.000 1.014 160 V CA -0.585 61.866 62.300 0.252 0.000 0.826 160 V CB 0.962 32.931 31.823 0.242 0.000 1.009 160 V HN 0.498 nan 8.190 nan 0.000 0.431 161 I N 8.002 128.700 120.570 0.212 0.000 2.304 161 I HA 0.351 4.524 4.170 0.004 0.000 0.291 161 I C -2.104 174.107 176.117 0.157 0.000 1.018 161 I CA -1.811 59.578 61.300 0.147 0.000 1.260 161 I CB 2.188 40.233 38.000 0.075 0.000 1.390 161 I HN 0.368 nan 8.210 nan 0.000 0.475 162 P HA 0.213 nan 4.420 nan 0.000 0.279 162 P C -0.793 176.536 177.300 0.048 0.000 1.239 162 P CA -0.115 63.030 63.100 0.074 0.000 0.789 162 P CB 1.750 33.462 31.700 0.020 0.000 0.933 163 V N 1.265 121.197 119.914 0.030 0.000 3.007 163 V HA 0.336 4.459 4.120 0.004 0.000 0.311 163 V C 1.009 177.147 176.094 0.074 0.000 1.120 163 V CA -0.914 61.427 62.300 0.068 0.000 0.980 163 V CB 2.205 34.073 31.823 0.074 0.000 1.033 163 V HN 0.724 nan 8.190 nan 0.000 0.429 164 W N 1.732 123.006 121.300 -0.044 0.000 2.354 164 W HA 0.019 4.681 4.660 0.003 0.000 0.315 164 W C 0.444 176.943 176.519 -0.032 0.000 1.206 164 W CA 2.342 59.655 57.345 -0.053 0.000 1.290 164 W CB 0.302 29.738 29.460 -0.039 0.000 1.152 164 W HN 0.915 nan 8.180 nan 0.000 0.489 165 D N -2.500 117.962 120.400 0.104 0.000 3.057 165 D HA 0.097 4.740 4.640 0.004 0.000 0.328 165 D C 1.333 177.695 176.300 0.103 0.000 1.317 165 D CA -0.371 53.637 54.000 0.015 0.000 0.973 165 D CB 0.298 41.112 40.800 0.023 0.000 1.424 165 D HN -0.160 nan 8.370 nan 0.000 0.569 166 L N 0.909 122.197 121.223 0.108 0.000 2.083 166 L HA -0.110 4.233 4.340 0.004 0.000 0.209 166 L C 2.420 179.376 176.870 0.144 0.000 1.083 166 L CA 1.625 56.558 54.840 0.155 0.000 0.752 166 L CB -0.454 41.672 42.059 0.113 0.000 0.899 166 L HN 0.367 nan 8.230 nan 0.000 0.433 167 A N -0.264 122.626 122.820 0.116 0.000 2.019 167 A HA -0.192 4.131 4.320 0.004 0.000 0.219 167 A C 1.774 179.417 177.584 0.098 0.000 1.164 167 A CA 1.688 53.784 52.037 0.098 0.000 0.644 167 A CB -0.351 18.700 19.000 0.085 0.000 0.805 167 A HN 0.435 nan 8.150 nan 0.000 0.449 168 D N -0.451 120.015 120.400 0.111 0.000 2.348 168 D HA 0.034 4.677 4.640 0.004 0.000 0.211 168 D C 1.807 178.155 176.300 0.080 0.000 0.998 168 D CA 0.455 54.512 54.000 0.094 0.000 0.873 168 D CB 0.031 40.899 40.800 0.114 0.000 0.925 168 D HN 0.241 nan 8.370 nan 0.000 0.524 169 V N 2.036 122.007 119.914 0.096 0.000 2.252 169 V HA -0.213 3.909 4.120 0.004 0.000 0.249 169 V C -0.530 175.587 176.094 0.038 0.000 1.056 169 V CA 1.993 64.331 62.300 0.064 0.000 1.022 169 V CB -1.339 30.555 31.823 0.117 0.000 0.641 169 V HN 0.137 nan 8.190 nan 0.000 0.445 170 P HA -0.138 nan 4.420 nan 0.000 0.216 170 P C 1.699 179.041 177.300 0.069 0.000 1.153 170 P CA 2.362 65.512 63.100 0.083 0.000 0.858 170 P CB -0.083 31.679 31.700 0.103 0.000 0.789 171 E N -0.053 120.180 120.200 0.055 0.000 2.077 171 E HA -0.181 4.171 4.350 0.004 0.000 0.193 171 E C 2.142 178.757 176.600 0.025 0.000 0.989 171 E CA 1.706 58.130 56.400 0.041 0.000 0.800 171 E CB -1.723 27.998 29.700 0.035 0.000 0.746 171 E HN 0.278 nan 8.360 nan 0.000 0.452 172 A N 0.250 123.079 122.820 0.015 0.000 1.930 172 A HA 0.082 4.405 4.320 0.004 0.000 0.217 172 A C 2.515 180.084 177.584 -0.024 0.000 1.175 172 A CA 1.372 53.404 52.037 -0.007 0.000 0.627 172 A CB -0.367 18.631 19.000 -0.004 0.000 0.815 172 A HN 0.460 nan 8.150 nan 0.000 0.443 173 L N -0.622 120.584 121.223 -0.029 0.000 2.042 173 L HA -0.211 4.131 4.340 0.004 0.000 0.210 173 L C 2.556 179.486 176.870 0.101 0.000 1.076 173 L CA 1.230 56.047 54.840 -0.039 0.000 0.749 173 L CB -0.482 41.494 42.059 -0.137 0.000 0.893 173 L HN 0.401 nan 8.230 nan 0.000 0.432 174 L N -1.384 119.905 121.223 0.110 0.000 2.109 174 L HA -0.218 4.124 4.340 0.004 0.000 0.207 174 L C 2.527 179.424 176.870 0.046 0.000 1.086 174 L CA 0.422 55.325 54.840 0.105 0.000 0.760 174 L CB -0.424 41.682 42.059 0.079 0.000 0.910 174 L HN 0.205 nan 8.230 nan 0.000 0.437 175 L N -0.018 121.211 121.223 0.010 0.000 2.010 175 L HA -0.288 4.054 4.340 0.004 0.000 0.219 175 L C 2.431 179.270 176.870 -0.051 0.000 1.077 175 L CA 2.006 56.825 54.840 -0.034 0.000 0.773 175 L CB -0.810 41.213 42.059 -0.060 0.000 0.892 175 L HN 0.166 nan 8.230 nan 0.000 0.436 176 L N -1.243 119.949 121.223 -0.052 0.000 2.109 176 L HA -0.204 4.138 4.340 0.004 0.000 0.207 176 L C 2.872 179.747 176.870 0.008 0.000 1.086 176 L CA 1.456 56.242 54.840 -0.089 0.000 0.760 176 L CB -0.834 41.141 42.059 -0.140 0.000 0.910 176 L HN 0.298 nan 8.230 nan 0.000 0.437 177 K N 0.907 121.367 120.400 0.101 0.000 2.032 177 K HA -0.225 4.097 4.320 0.004 0.000 0.209 177 K C 2.414 179.048 176.600 0.057 0.000 1.048 177 K CA 2.218 58.585 56.287 0.134 0.000 0.927 177 K CB -1.396 31.208 32.500 0.173 0.000 0.712 177 K HN 0.399 nan 8.250 nan 0.000 0.441 178 K N 1.412 121.831 120.400 0.031 0.000 2.032 178 K HA 0.015 4.337 4.320 0.004 0.000 0.209 178 K C 2.231 178.836 176.600 0.007 0.000 1.048 178 K CA 1.807 58.100 56.287 0.011 0.000 0.927 178 K CB -1.057 31.442 32.500 -0.003 0.000 0.712 178 K HN 0.919 nan 8.250 nan 0.000 0.441 179 I N -0.937 119.630 120.570 -0.005 0.000 2.546 179 I HA -0.026 4.146 4.170 0.004 0.000 0.255 179 I C 0.967 177.108 176.117 0.041 0.000 1.163 179 I CA 0.446 61.748 61.300 0.004 0.000 1.457 179 I CB -0.106 37.879 38.000 -0.025 0.000 1.092 179 I HN 0.166 nan 8.210 nan 0.000 0.434 180 S N 0.000 115.731 115.700 0.052 0.000 2.498 180 S HA 0.000 4.472 4.470 0.004 0.000 0.327 180 S CA 0.000 58.246 58.200 0.076 0.000 1.107 180 S CB 0.000 63.264 63.200 0.107 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517