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 1zk8_1_B DATA FIRST_RESID 8 DATA SEQUENCE LTLQKIVETA AEIADANGVQ EVTLASLAQT LGVRSPSLYN HVKGLQDVRK DATA SEQUENCE NLGIYGIKKL HNRLEEAAED KRXDEAIHAL GEAYVAFVRK HPGLYEATFL DATA SEQUENCE RDEEVRKAGD GIVKLCLQVL QQYGLEGENA LHATRGFRSI CHGFASIEQQ DATA SEQUENCE GGFGLPLDLD ISLHVLLETF IKGLRE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.662 176.870 -0.346 0.000 1.165 8 L CA 0.000 54.742 54.840 -0.164 0.000 0.813 8 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 9 T N 0.798 115.105 114.554 -0.411 0.000 2.887 9 T HA 0.442 4.792 4.350 0.000 0.000 0.292 9 T C 0.645 175.070 174.700 -0.458 0.000 1.087 9 T CA -0.393 61.440 62.100 -0.445 0.000 1.009 9 T CB 1.359 70.121 68.868 -0.176 0.000 1.203 9 T HN 0.612 nan 8.240 nan 0.000 0.518 10 L N 0.595 121.649 121.223 -0.282 0.000 2.081 10 L HA -0.087 4.253 4.340 0.000 0.000 0.212 10 L C 2.593 179.375 176.870 -0.146 0.000 1.080 10 L CA 1.896 56.657 54.840 -0.133 0.000 0.754 10 L CB -0.902 41.149 42.059 -0.014 0.000 0.893 10 L HN 0.712 nan 8.230 nan 0.000 0.433 11 Q N 0.005 119.723 119.800 -0.137 0.000 2.050 11 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 11 Q C 2.312 178.195 176.000 -0.195 0.000 0.980 11 Q CA 1.794 57.508 55.803 -0.150 0.000 0.840 11 Q CB -0.159 28.525 28.738 -0.090 0.000 0.898 11 Q HN 0.596 nan 8.270 nan 0.000 0.424 12 K N 0.047 120.345 120.400 -0.170 0.000 2.057 12 K HA -0.099 4.221 4.320 0.000 0.000 0.207 12 K C 2.234 178.735 176.600 -0.165 0.000 1.049 12 K CA 1.036 57.231 56.287 -0.154 0.000 0.931 12 K CB -0.177 32.240 32.500 -0.137 0.000 0.714 12 K HN 0.169 nan 8.250 nan 0.000 0.440 13 I N 0.541 121.005 120.570 -0.176 0.000 2.179 13 I HA -0.287 3.883 4.170 0.000 0.000 0.242 13 I C 2.208 178.228 176.117 -0.162 0.000 1.088 13 I CA 1.116 62.326 61.300 -0.149 0.000 1.357 13 I CB -0.240 37.679 38.000 -0.136 0.000 1.051 13 I HN -0.064 nan 8.210 nan 0.000 0.409 14 V N 0.541 120.326 119.914 -0.215 0.000 2.427 14 V HA -0.250 3.871 4.120 0.000 0.000 0.248 14 V C 2.313 178.153 176.094 -0.423 0.000 1.051 14 V CA 1.816 63.940 62.300 -0.293 0.000 1.048 14 V CB -0.647 30.978 31.823 -0.331 0.000 0.666 14 V HN 0.434 nan 8.190 nan 0.000 0.456 15 E N -0.119 119.810 120.200 -0.451 0.000 2.106 15 E HA -0.173 4.177 4.350 0.000 0.000 0.192 15 E C 2.279 178.793 176.600 -0.142 0.000 0.984 15 E CA 1.731 57.922 56.400 -0.348 0.000 0.806 15 E CB -0.265 29.301 29.700 -0.224 0.000 0.750 15 E HN 0.589 nan 8.360 nan 0.000 0.458 16 T N 1.027 115.508 114.554 -0.121 0.000 2.746 16 T HA -0.159 4.191 4.350 0.000 0.000 0.267 16 T C 2.052 176.723 174.700 -0.048 0.000 1.039 16 T CA 1.215 63.275 62.100 -0.067 0.000 1.142 16 T CB -0.248 68.579 68.868 -0.067 0.000 0.866 16 T HN 0.247 nan 8.240 nan 0.000 0.444 17 A N 1.533 124.312 122.820 -0.068 0.000 1.940 17 A HA 0.085 4.405 4.320 0.000 0.000 0.219 17 A C 2.645 180.233 177.584 0.006 0.000 1.176 17 A CA 1.925 53.942 52.037 -0.033 0.000 0.631 17 A CB -1.115 17.859 19.000 -0.043 0.000 0.814 17 A HN 0.519 nan 8.150 nan 0.000 0.446 18 A N -0.416 122.411 122.820 0.011 0.000 1.877 18 A HA -0.150 4.171 4.320 0.000 0.000 0.216 18 A C 1.960 179.600 177.584 0.094 0.000 1.186 18 A CA 1.695 53.792 52.037 0.100 0.000 0.620 18 A CB -0.413 18.712 19.000 0.208 0.000 0.822 18 A HN 0.468 nan 8.150 nan 0.000 0.443 19 E N -0.015 120.222 120.200 0.062 0.000 2.072 19 E HA -0.120 4.230 4.350 0.000 0.000 0.191 19 E C 2.011 178.632 176.600 0.036 0.000 0.985 19 E CA 0.964 57.396 56.400 0.054 0.000 0.801 19 E CB -0.440 29.281 29.700 0.035 0.000 0.750 19 E HN 0.731 nan 8.360 nan 0.000 0.452 20 I N 1.270 121.854 120.570 0.024 0.000 2.163 20 I HA -0.282 3.888 4.170 0.000 0.000 0.243 20 I C 2.523 178.658 176.117 0.029 0.000 1.085 20 I CA 1.216 62.528 61.300 0.019 0.000 1.347 20 I CB -0.384 37.621 38.000 0.008 0.000 1.044 20 I HN 0.006 nan 8.210 nan 0.000 0.408 21 A N 0.442 123.287 122.820 0.041 0.000 1.902 21 A HA -0.240 4.080 4.320 0.000 0.000 0.217 21 A C 1.986 179.604 177.584 0.056 0.000 1.181 21 A CA 2.111 54.180 52.037 0.053 0.000 0.623 21 A CB -0.584 18.459 19.000 0.072 0.000 0.818 21 A HN 0.359 nan 8.150 nan 0.000 0.443 22 D N -0.118 120.319 120.400 0.062 0.000 2.117 22 D HA -0.010 4.631 4.640 0.000 0.000 0.198 22 D C 2.252 178.563 176.300 0.019 0.000 0.982 22 D CA 1.560 55.587 54.000 0.045 0.000 0.828 22 D CB -0.403 40.429 40.800 0.053 0.000 0.967 22 D HN 0.417 nan 8.370 nan 0.000 0.464 23 A N 0.766 123.596 122.820 0.017 0.000 1.897 23 A HA -0.092 4.229 4.320 0.000 0.000 0.215 23 A C 1.781 179.370 177.584 0.009 0.000 1.181 23 A CA 1.163 53.204 52.037 0.007 0.000 0.620 23 A CB -0.039 18.965 19.000 0.006 0.000 0.821 23 A HN 0.107 nan 8.150 nan 0.000 0.443 24 N N -1.257 117.452 118.700 0.015 0.000 2.181 24 N HA 0.308 5.049 4.740 0.000 0.000 0.207 24 N C 0.442 175.963 175.510 0.018 0.000 1.182 24 N CA 1.021 54.079 53.050 0.013 0.000 0.893 24 N CB 1.078 39.572 38.487 0.011 0.000 1.032 24 N HN 0.645 nan 8.380 nan 0.000 0.513 25 G N 0.254 109.070 108.800 0.026 0.000 2.784 25 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 25 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 25 G C 0.413 175.335 174.900 0.036 0.000 1.156 25 G CA -0.256 44.863 45.100 0.032 0.000 0.757 25 G HN 0.018 nan 8.290 nan 0.000 0.642 26 V N 2.272 122.214 119.914 0.047 0.000 2.490 26 V HA -0.155 3.965 4.120 0.000 0.000 0.250 26 V C 2.847 178.962 176.094 0.035 0.000 1.061 26 V CA 3.003 65.332 62.300 0.048 0.000 1.064 26 V CB -0.166 31.695 31.823 0.064 0.000 0.670 26 V HN 0.985 nan 8.190 nan 0.000 0.461 27 Q N 0.118 119.936 119.800 0.030 0.000 2.439 27 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 27 Q C 1.734 177.745 176.000 0.018 0.000 0.978 27 Q CA 2.034 57.850 55.803 0.023 0.000 0.897 27 Q CB -0.469 28.281 28.738 0.020 0.000 0.956 27 Q HN 0.758 nan 8.270 nan 0.000 0.483 28 E N 0.555 120.766 120.200 0.018 0.000 2.481 28 E HA 0.066 4.416 4.350 0.000 0.000 0.195 28 E C -0.298 176.308 176.600 0.011 0.000 1.047 28 E CA -0.054 56.354 56.400 0.014 0.000 0.867 28 E CB 0.434 30.142 29.700 0.014 0.000 0.858 28 E HN 0.142 nan 8.360 nan 0.000 0.513 29 V N 2.347 122.269 119.914 0.013 0.000 2.415 29 V HA 0.183 4.303 4.120 0.000 0.000 0.267 29 V C 0.370 176.464 176.094 0.001 0.000 1.042 29 V CA 0.477 62.780 62.300 0.006 0.000 1.000 29 V CB 0.235 32.063 31.823 0.008 0.000 1.015 29 V HN 0.301 nan 8.190 nan 0.000 0.478 30 T N 1.928 116.480 114.554 -0.004 0.000 2.901 30 T HA 0.604 4.954 4.350 0.000 0.000 0.293 30 T C 0.818 175.506 174.700 -0.019 0.000 1.084 30 T CA -0.875 61.221 62.100 -0.006 0.000 1.008 30 T CB 1.606 70.475 68.868 0.003 0.000 1.170 30 T HN 0.160 nan 8.240 nan 0.000 0.509 31 L N 0.915 122.122 121.223 -0.027 0.000 2.079 31 L HA -0.023 4.318 4.340 0.000 0.000 0.210 31 L C 3.192 180.048 176.870 -0.023 0.000 1.081 31 L CA 1.765 56.575 54.840 -0.049 0.000 0.752 31 L CB -1.051 40.966 42.059 -0.071 0.000 0.896 31 L HN 0.944 nan 8.230 nan 0.000 0.433 32 A N 0.512 123.331 122.820 -0.002 0.000 1.877 32 A HA -0.241 4.079 4.320 0.000 0.000 0.216 32 A C 2.579 180.162 177.584 -0.001 0.000 1.186 32 A CA 2.203 54.244 52.037 0.006 0.000 0.620 32 A CB -0.822 18.186 19.000 0.013 0.000 0.822 32 A HN 0.521 nan 8.150 nan 0.000 0.443 33 S N 0.087 115.785 115.700 -0.003 0.000 2.368 33 S HA -0.128 4.342 4.470 0.000 0.000 0.225 33 S C 1.938 176.531 174.600 -0.012 0.000 1.030 33 S CA 1.517 59.714 58.200 -0.005 0.000 0.999 33 S CB -0.821 62.377 63.200 -0.003 0.000 0.844 33 S HN 0.434 nan 8.310 nan 0.000 0.459 34 L N 1.534 122.744 121.223 -0.021 0.000 2.017 34 L HA -0.070 4.270 4.340 0.000 0.000 0.208 34 L C 3.280 180.133 176.870 -0.028 0.000 1.073 34 L CA 1.369 56.190 54.840 -0.032 0.000 0.745 34 L CB -0.959 41.071 42.059 -0.048 0.000 0.894 34 L HN 0.490 nan 8.230 nan 0.000 0.432 35 A N -0.495 122.312 122.820 -0.022 0.000 1.877 35 A HA -0.276 4.044 4.320 0.000 0.000 0.216 35 A C 2.299 179.880 177.584 -0.006 0.000 1.186 35 A CA 1.857 53.886 52.037 -0.012 0.000 0.620 35 A CB -0.717 18.283 19.000 -0.001 0.000 0.822 35 A HN 0.533 nan 8.150 nan 0.000 0.443 36 Q N -0.406 119.392 119.800 -0.004 0.000 2.077 36 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 36 Q C 1.907 177.905 176.000 -0.005 0.000 0.989 36 Q CA 2.548 58.350 55.803 -0.002 0.000 0.853 36 Q CB -0.604 28.134 28.738 0.000 0.000 0.907 36 Q HN 0.544 nan 8.270 nan 0.000 0.418 37 T N 1.657 116.205 114.554 -0.009 0.000 2.821 37 T HA -0.022 4.328 4.350 0.000 0.000 0.267 37 T C 1.762 176.453 174.700 -0.014 0.000 1.046 37 T CA 1.077 63.171 62.100 -0.011 0.000 1.139 37 T CB -0.078 68.782 68.868 -0.013 0.000 0.871 37 T HN 0.261 nan 8.240 nan 0.000 0.454 38 L N 0.672 121.884 121.223 -0.019 0.000 2.599 38 L HA 0.255 4.595 4.340 0.000 0.000 0.230 38 L C 1.612 178.474 176.870 -0.014 0.000 1.141 38 L CA -0.029 54.798 54.840 -0.022 0.000 0.877 38 L CB -0.621 41.418 42.059 -0.033 0.000 1.009 38 L HN 0.420 nan 8.230 nan 0.000 0.447 39 G N 1.093 109.888 108.800 -0.008 0.000 2.366 39 G HA2 -0.241 3.719 3.960 0.000 0.000 0.299 39 G HA3 -0.241 3.719 3.960 0.000 0.000 0.299 39 G C -0.273 174.627 174.900 0.001 0.000 1.020 39 G CA 0.585 45.684 45.100 -0.002 0.000 1.026 39 G HN 0.197 nan 8.290 nan 0.000 0.512 40 V N -0.517 119.398 119.914 0.003 0.000 3.040 40 V HA 0.702 4.822 4.120 0.000 0.000 0.312 40 V C 0.644 176.748 176.094 0.017 0.000 1.115 40 V CA -1.406 60.900 62.300 0.011 0.000 0.998 40 V CB 1.763 33.593 31.823 0.011 0.000 1.042 40 V HN 0.474 nan 8.190 nan 0.000 0.433 41 R N 1.778 122.294 120.500 0.026 0.000 2.442 41 R HA 0.192 4.533 4.340 0.000 0.000 0.291 41 R C 1.507 177.836 176.300 0.048 0.000 1.069 41 R CA 0.589 56.710 56.100 0.035 0.000 1.022 41 R CB 1.004 31.326 30.300 0.036 0.000 0.976 41 R HN 0.961 nan 8.270 nan 0.000 0.443 42 S N 3.366 119.098 115.700 0.054 0.000 2.383 42 S HA -0.089 4.382 4.470 0.000 0.000 0.229 42 S C -0.985 173.699 174.600 0.139 0.000 1.030 42 S CA 0.753 58.993 58.200 0.067 0.000 1.002 42 S CB -0.772 62.471 63.200 0.072 0.000 0.829 42 S HN 0.495 nan 8.310 nan 0.000 0.467 43 P HA -0.083 nan 4.420 nan 0.000 0.218 43 P C 1.877 179.315 177.300 0.230 0.000 1.148 43 P CA 1.700 64.953 63.100 0.254 0.000 0.822 43 P CB -0.359 31.411 31.700 0.117 0.000 0.784 44 S N -1.042 114.736 115.700 0.130 0.000 2.447 44 S HA -0.088 4.382 4.470 0.000 0.000 0.233 44 S C 1.853 176.524 174.600 0.118 0.000 1.006 44 S CA 0.758 59.021 58.200 0.105 0.000 0.957 44 S CB -1.582 61.671 63.200 0.089 0.000 0.773 44 S HN 0.094 nan 8.310 nan 0.000 0.507 45 L N -0.546 120.719 121.223 0.069 0.000 2.127 45 L HA -0.088 4.252 4.340 0.000 0.000 0.211 45 L C 2.161 178.985 176.870 -0.075 0.000 1.089 45 L CA 1.439 56.272 54.840 -0.012 0.000 0.757 45 L CB -0.790 41.157 42.059 -0.187 0.000 0.899 45 L HN 0.319 nan 8.230 nan 0.000 0.434 46 Y N -0.154 120.154 120.300 0.012 0.000 2.639 46 Y HA -0.096 4.454 4.550 0.000 0.000 0.297 46 Y C 2.218 178.058 175.900 -0.101 0.000 1.151 46 Y CA 0.354 58.438 58.100 -0.026 0.000 1.335 46 Y CB -0.465 37.982 38.460 -0.022 0.000 0.994 46 Y HN 0.282 nan 8.280 nan 0.000 0.548 47 N N -0.597 118.042 118.700 -0.102 0.000 2.459 47 N HA -0.113 4.627 4.740 0.000 0.000 0.181 47 N C 0.722 175.892 175.510 -0.566 0.000 1.046 47 N CA 1.339 54.163 53.050 -0.377 0.000 0.904 47 N CB -0.132 38.019 38.487 -0.561 0.000 0.964 47 N HN 0.594 nan 8.380 nan 0.000 0.444 48 H N -1.707 117.366 119.070 0.005 0.000 2.926 48 H HA 0.230 4.786 4.556 0.000 0.000 0.249 48 H C 0.409 175.719 175.328 -0.029 0.000 0.963 48 H CA -0.168 55.870 56.048 -0.018 0.000 1.158 48 H CB 0.743 30.483 29.762 -0.036 0.000 1.445 48 H HN -0.040 nan 8.280 nan 0.000 0.452 49 V N -1.008 118.926 119.914 0.033 0.000 3.001 49 V HA 0.394 4.514 4.120 0.000 0.000 0.314 49 V C 0.200 176.291 176.094 -0.004 0.000 1.099 49 V CA -1.068 61.221 62.300 -0.017 0.000 0.989 49 V CB 2.856 34.633 31.823 -0.076 0.000 1.040 49 V HN 0.087 nan 8.190 nan 0.000 0.434 50 K N 1.716 122.140 120.400 0.039 0.000 2.393 50 K HA 0.585 4.905 4.320 0.000 0.000 0.193 50 K C 0.696 177.403 176.600 0.178 0.000 1.026 50 K CA 0.750 57.117 56.287 0.134 0.000 1.064 50 K CB 0.458 33.013 32.500 0.091 0.000 0.833 50 K HN 1.279 nan 8.250 nan 0.000 0.521 51 G N 0.136 108.947 108.800 0.017 0.000 2.362 51 G HA2 -0.112 3.848 3.960 0.000 0.000 0.288 51 G HA3 -0.112 3.848 3.960 0.000 0.000 0.288 51 G C -0.428 174.456 174.900 -0.027 0.000 1.305 51 G CA -0.762 44.348 45.100 0.018 0.000 0.910 51 G HN -0.029 nan 8.290 nan 0.000 0.518 52 L N -0.145 121.077 121.223 -0.003 0.000 2.056 52 L HA 0.082 4.422 4.340 0.000 0.000 0.207 52 L C 2.746 179.616 176.870 0.001 0.000 1.078 52 L CA 3.082 57.916 54.840 -0.010 0.000 0.749 52 L CB -0.544 41.518 42.059 0.005 0.000 0.901 52 L HN 0.663 nan 8.230 nan 0.000 0.433 53 Q N -0.187 119.621 119.800 0.014 0.000 2.096 53 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 53 Q C 1.951 177.958 176.000 0.011 0.000 0.982 53 Q CA 2.108 57.920 55.803 0.016 0.000 0.850 53 Q CB -0.554 28.197 28.738 0.021 0.000 0.901 53 Q HN 0.639 nan 8.270 nan 0.000 0.422 54 D N -1.361 119.044 120.400 0.010 0.000 2.144 54 D HA -0.107 4.533 4.640 0.000 0.000 0.199 54 D C 1.745 178.042 176.300 -0.004 0.000 0.984 54 D CA 1.085 55.089 54.000 0.006 0.000 0.834 54 D CB 0.050 40.856 40.800 0.010 0.000 0.955 54 D HN 0.160 nan 8.370 nan 0.000 0.465 55 V N 0.549 120.453 119.914 -0.018 0.000 2.295 55 V HA -0.234 3.886 4.120 0.000 0.000 0.246 55 V C 2.567 178.657 176.094 -0.007 0.000 1.049 55 V CA 1.890 64.175 62.300 -0.025 0.000 1.024 55 V CB -0.438 31.360 31.823 -0.041 0.000 0.648 55 V HN 0.203 nan 8.190 nan 0.000 0.447 56 R N -0.008 120.494 120.500 0.003 0.000 2.091 56 R HA -0.214 4.126 4.340 0.000 0.000 0.238 56 R C 2.429 178.740 176.300 0.020 0.000 1.136 56 R CA 1.829 57.938 56.100 0.016 0.000 0.959 56 R CB -0.404 29.908 30.300 0.019 0.000 0.856 56 R HN 0.499 nan 8.270 nan 0.000 0.437 57 K N 1.065 121.474 120.400 0.014 0.000 2.009 57 K HA -0.183 4.137 4.320 0.000 0.000 0.210 57 K C 1.572 178.184 176.600 0.020 0.000 1.049 57 K CA 2.134 58.429 56.287 0.014 0.000 0.929 57 K CB -0.075 32.431 32.500 0.011 0.000 0.714 57 K HN 0.122 nan 8.250 nan 0.000 0.440 58 N N 0.645 119.356 118.700 0.019 0.000 2.166 58 N HA -0.159 4.582 4.740 0.000 0.000 0.186 58 N C 1.625 177.171 175.510 0.060 0.000 1.019 58 N CA 1.013 54.079 53.050 0.028 0.000 0.856 58 N CB -0.131 38.360 38.487 0.005 0.000 0.993 58 N HN 0.102 nan 8.380 nan 0.000 0.426 59 L N 0.645 121.899 121.223 0.051 0.000 2.042 59 L HA -0.009 4.331 4.340 0.000 0.000 0.210 59 L C 2.059 179.008 176.870 0.131 0.000 1.076 59 L CA 1.659 56.559 54.840 0.099 0.000 0.749 59 L CB -1.045 41.052 42.059 0.064 0.000 0.893 59 L HN 0.192 nan 8.230 nan 0.000 0.432 60 G N -0.416 108.424 108.800 0.066 0.000 2.418 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 60 G C 1.619 176.524 174.900 0.008 0.000 1.158 60 G CA 1.143 46.256 45.100 0.023 0.000 0.771 60 G HN 0.477 nan 8.290 nan 0.000 0.545 61 I N -0.782 119.807 120.570 0.031 0.000 2.252 61 I HA -0.137 4.033 4.170 0.000 0.000 0.245 61 I C 2.444 178.596 176.117 0.059 0.000 1.102 61 I CA 1.058 62.372 61.300 0.025 0.000 1.385 61 I CB -0.260 37.760 38.000 0.035 0.000 1.064 61 I HN 0.230 nan 8.210 nan 0.000 0.414 62 Y N 1.745 122.035 120.300 -0.016 0.000 2.224 62 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 62 Y C 2.335 178.236 175.900 0.003 0.000 1.146 62 Y CA 1.482 59.578 58.100 -0.006 0.000 1.182 62 Y CB -0.731 37.727 38.460 -0.003 0.000 0.983 62 Y HN 0.067 nan 8.280 nan 0.000 0.524 63 G N 0.092 108.885 108.800 -0.012 0.000 2.404 63 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 63 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 63 G C 1.612 176.428 174.900 -0.139 0.000 1.174 63 G CA 1.023 46.105 45.100 -0.029 0.000 0.780 63 G HN 0.473 nan 8.290 nan 0.000 0.537 64 I N 0.259 120.740 120.570 -0.149 0.000 2.439 64 I HA 0.070 4.240 4.170 0.000 0.000 0.251 64 I C 2.577 178.584 176.117 -0.183 0.000 1.139 64 I CA 1.100 62.277 61.300 -0.205 0.000 1.438 64 I CB 0.001 37.891 38.000 -0.184 0.000 1.085 64 I HN 0.030 nan 8.210 nan 0.000 0.427 65 K N 0.131 120.445 120.400 -0.144 0.000 2.097 65 K HA -0.203 4.117 4.320 0.000 0.000 0.205 65 K C 2.168 178.668 176.600 -0.168 0.000 1.050 65 K CA 1.256 57.488 56.287 -0.092 0.000 0.938 65 K CB -0.158 32.307 32.500 -0.059 0.000 0.718 65 K HN 0.230 nan 8.250 nan 0.000 0.442 66 K N 1.060 121.275 120.400 -0.307 0.000 2.057 66 K HA -0.143 4.177 4.320 0.000 0.000 0.206 66 K C 2.145 178.550 176.600 -0.326 0.000 1.050 66 K CA 0.778 56.886 56.287 -0.298 0.000 0.935 66 K CB -0.048 32.229 32.500 -0.371 0.000 0.715 66 K HN -0.020 nan 8.250 nan 0.000 0.439 67 L N 1.382 122.211 121.223 -0.657 0.000 1.989 67 L HA -0.226 4.114 4.340 0.000 0.000 0.211 67 L C 2.322 178.971 176.870 -0.368 0.000 1.071 67 L CA 2.325 56.600 54.840 -0.943 0.000 0.749 67 L CB -1.147 40.225 42.059 -1.145 0.000 0.890 67 L HN 0.373 nan 8.230 nan 0.000 0.431 68 H N -0.429 118.456 119.070 -0.308 0.000 2.353 68 H HA -0.226 4.331 4.556 0.000 0.000 0.298 68 H C 2.154 177.413 175.328 -0.115 0.000 1.103 68 H CA 2.266 58.216 56.048 -0.163 0.000 1.293 68 H CB -0.432 29.254 29.762 -0.126 0.000 1.372 68 H HN 0.590 nan 8.280 nan 0.000 0.501 69 N N -0.356 118.178 118.700 -0.278 0.000 2.084 69 N HA -0.145 4.596 4.740 0.000 0.000 0.190 69 N C 1.932 177.345 175.510 -0.162 0.000 1.030 69 N CA 1.323 54.214 53.050 -0.265 0.000 0.849 69 N CB 0.061 38.448 38.487 -0.167 0.000 1.012 69 N HN 0.163 nan 8.380 nan 0.000 0.423 70 R N 0.376 120.809 120.500 -0.111 0.000 2.091 70 R HA -0.085 4.256 4.340 0.000 0.000 0.238 70 R C 2.212 178.500 176.300 -0.021 0.000 1.136 70 R CA 0.943 57.024 56.100 -0.032 0.000 0.959 70 R CB -1.095 29.220 30.300 0.025 0.000 0.856 70 R HN 0.407 nan 8.270 nan 0.000 0.437 71 L N 0.797 121.999 121.223 -0.034 0.000 2.056 71 L HA -0.133 4.207 4.340 0.000 0.000 0.207 71 L C 2.480 179.358 176.870 0.013 0.000 1.078 71 L CA 1.164 56.028 54.840 0.039 0.000 0.749 71 L CB -0.469 41.654 42.059 0.107 0.000 0.901 71 L HN 0.122 nan 8.230 nan 0.000 0.433 72 E N 0.209 120.363 120.200 -0.077 0.000 2.085 72 E HA -0.284 4.066 4.350 0.000 0.000 0.194 72 E C 1.969 178.539 176.600 -0.051 0.000 0.994 72 E CA 1.433 57.778 56.400 -0.092 0.000 0.801 72 E CB -0.076 29.483 29.700 -0.235 0.000 0.743 72 E HN 0.538 nan 8.360 nan 0.000 0.453 73 E N 0.743 120.912 120.200 -0.052 0.000 2.031 73 E HA -0.172 4.178 4.350 0.000 0.000 0.193 73 E C 2.055 178.659 176.600 0.007 0.000 0.994 73 E CA 1.199 57.586 56.400 -0.021 0.000 0.800 73 E CB -0.082 29.609 29.700 -0.016 0.000 0.752 73 E HN 0.163 nan 8.360 nan 0.000 0.447 74 A N 0.987 123.822 122.820 0.024 0.000 1.908 74 A HA -0.084 4.237 4.320 0.000 0.000 0.218 74 A C 2.313 179.925 177.584 0.047 0.000 1.181 74 A CA 1.871 53.937 52.037 0.048 0.000 0.627 74 A CB -0.677 18.368 19.000 0.076 0.000 0.818 74 A HN 0.423 nan 8.150 nan 0.000 0.445 75 A N -0.797 122.046 122.820 0.039 0.000 2.218 75 A HA 0.174 4.495 4.320 0.000 0.000 0.209 75 A C 0.893 178.488 177.584 0.019 0.000 1.168 75 A CA 0.200 52.258 52.037 0.034 0.000 0.804 75 A CB -0.303 18.716 19.000 0.032 0.000 0.834 75 A HN 0.598 nan 8.150 nan 0.000 0.482 76 E N 0.847 121.055 120.200 0.012 0.000 2.417 76 E HA 0.092 4.442 4.350 0.000 0.000 0.261 76 E C -0.602 176.002 176.600 0.006 0.000 1.000 76 E CA 0.066 56.468 56.400 0.004 0.000 0.919 76 E CB 0.074 29.773 29.700 -0.002 0.000 0.955 76 E HN 0.338 nan 8.360 nan 0.000 0.455 77 D N 2.482 122.884 120.400 0.002 0.000 2.911 77 D HA -0.198 4.442 4.640 0.000 0.000 0.227 77 D C -1.077 175.226 176.300 0.003 0.000 1.164 77 D CA 1.148 55.148 54.000 0.001 0.000 0.782 77 D CB -0.514 40.287 40.800 0.001 0.000 1.094 77 D HN 0.391 nan 8.370 nan 0.000 0.425 78 K N -0.120 120.284 120.400 0.006 0.000 2.259 78 K HA 0.723 5.043 4.320 0.000 0.000 0.249 78 K C 0.379 176.977 176.600 -0.002 0.000 0.942 78 K CA -0.766 55.526 56.287 0.010 0.000 0.816 78 K CB 2.769 35.286 32.500 0.027 0.000 1.155 78 K HN -0.095 nan 8.250 nan 0.000 0.428 82 E N 1.539 121.825 120.200 0.144 0.000 2.072 82 E HA -0.038 4.312 4.350 0.000 0.000 0.191 82 E C 2.020 178.694 176.600 0.123 0.000 0.985 82 E CA 1.287 57.770 56.400 0.138 0.000 0.801 82 E CB -0.089 29.657 29.700 0.078 0.000 0.750 82 E HN 0.306 nan 8.360 nan 0.000 0.452 83 A N 2.052 124.919 122.820 0.077 0.000 1.877 83 A HA -0.164 4.156 4.320 0.000 0.000 0.216 83 A C 2.274 179.885 177.584 0.044 0.000 1.186 83 A CA 1.143 53.210 52.037 0.052 0.000 0.620 83 A CB -0.510 18.501 19.000 0.018 0.000 0.822 83 A HN 0.105 nan 8.150 nan 0.000 0.443 84 I N -0.343 120.237 120.570 0.017 0.000 2.163 84 I HA -0.247 3.923 4.170 0.000 0.000 0.243 84 I C 2.392 178.528 176.117 0.032 0.000 1.085 84 I CA 1.676 62.937 61.300 -0.066 0.000 1.347 84 I CB -1.746 36.196 38.000 -0.096 0.000 1.044 84 I HN 0.438 nan 8.210 nan 0.000 0.408 85 H N 0.688 119.803 119.070 0.074 0.000 2.352 85 H HA -0.082 4.474 4.556 0.000 0.000 0.299 85 H C 2.239 177.620 175.328 0.089 0.000 1.097 85 H CA 1.808 57.888 56.048 0.054 0.000 1.311 85 H CB -0.020 29.747 29.762 0.008 0.000 1.377 85 H HN 0.335 nan 8.280 nan 0.000 0.504 86 A N 0.801 123.746 122.820 0.208 0.000 1.929 86 A HA -0.048 4.272 4.320 0.000 0.000 0.216 86 A C 2.741 180.426 177.584 0.169 0.000 1.176 86 A CA 0.591 52.723 52.037 0.158 0.000 0.628 86 A CB -0.663 18.407 19.000 0.115 0.000 0.816 86 A HN 0.238 nan 8.150 nan 0.000 0.444 87 L N -0.690 120.649 121.223 0.193 0.000 1.994 87 L HA -0.136 4.204 4.340 0.000 0.000 0.208 87 L C 2.882 179.983 176.870 0.386 0.000 1.071 87 L CA 1.282 56.294 54.840 0.287 0.000 0.745 87 L CB -0.868 41.359 42.059 0.280 0.000 0.892 87 L HN 0.481 nan 8.230 nan 0.000 0.431 88 G N -0.708 108.336 108.800 0.408 0.000 2.446 88 G HA2 -0.313 3.648 3.960 0.000 0.000 0.217 88 G HA3 -0.313 3.648 3.960 0.000 0.000 0.217 88 G C 1.454 176.420 174.900 0.110 0.000 1.168 88 G CA 0.873 46.067 45.100 0.156 0.000 0.771 88 G HN 0.456 nan 8.290 nan 0.000 0.551 89 E N 0.552 120.829 120.200 0.127 0.000 2.058 89 E HA -0.092 4.258 4.350 0.000 0.000 0.194 89 E C 2.749 179.428 176.600 0.132 0.000 0.997 89 E CA 1.127 57.589 56.400 0.103 0.000 0.801 89 E CB -0.273 29.495 29.700 0.113 0.000 0.746 89 E HN 0.334 nan 8.360 nan 0.000 0.450 90 A N 0.113 123.027 122.820 0.157 0.000 1.930 90 A HA -0.175 4.145 4.320 0.000 0.000 0.217 90 A C 2.013 179.711 177.584 0.190 0.000 1.175 90 A CA 1.264 53.395 52.037 0.157 0.000 0.627 90 A CB -0.897 18.185 19.000 0.136 0.000 0.815 90 A HN 0.577 nan 8.150 nan 0.000 0.443 91 Y N 0.395 120.743 120.300 0.080 0.000 2.097 91 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 91 Y C 2.422 178.357 175.900 0.058 0.000 1.152 91 Y CA 2.211 60.342 58.100 0.052 0.000 1.136 91 Y CB -0.117 38.335 38.460 -0.012 0.000 0.975 91 Y HN 0.099 nan 8.280 nan 0.000 0.498 92 V N 0.036 120.136 119.914 0.310 0.000 2.427 92 V HA -0.303 3.817 4.120 0.000 0.000 0.248 92 V C 2.547 178.727 176.094 0.144 0.000 1.051 92 V CA 1.570 64.004 62.300 0.224 0.000 1.048 92 V CB -1.367 30.558 31.823 0.170 0.000 0.666 92 V HN 0.574 nan 8.190 nan 0.000 0.456 93 A N -0.390 122.511 122.820 0.135 0.000 1.933 93 A HA -0.242 4.078 4.320 0.000 0.000 0.218 93 A C 2.108 179.748 177.584 0.094 0.000 1.175 93 A CA 1.955 54.050 52.037 0.098 0.000 0.628 93 A CB -0.714 18.344 19.000 0.098 0.000 0.814 93 A HN 0.529 nan 8.150 nan 0.000 0.444 94 F N 0.661 120.607 119.950 -0.007 0.000 2.095 94 F HA -0.173 4.355 4.527 0.001 0.000 0.298 94 F C 2.217 177.999 175.800 -0.030 0.000 1.104 94 F CA 2.066 60.072 58.000 0.010 0.000 1.232 94 F CB -0.190 38.753 39.000 -0.095 0.000 0.987 94 F HN 0.035 nan 8.300 nan 0.000 0.475 95 V N 0.807 120.709 119.914 -0.019 0.000 2.358 95 V HA -0.272 3.848 4.120 0.000 0.000 0.246 95 V C 2.438 178.468 176.094 -0.107 0.000 1.047 95 V CA 2.126 64.314 62.300 -0.186 0.000 1.035 95 V CB -0.693 30.940 31.823 -0.318 0.000 0.658 95 V HN 0.273 nan 8.190 nan 0.000 0.452 96 R N 0.934 121.398 120.500 -0.060 0.000 2.083 96 R HA -0.164 4.176 4.340 0.000 0.000 0.237 96 R C 2.321 178.543 176.300 -0.130 0.000 1.137 96 R CA 1.793 57.861 56.100 -0.054 0.000 0.951 96 R CB -0.334 29.960 30.300 -0.009 0.000 0.851 96 R HN 0.607 nan 8.270 nan 0.000 0.434 97 K N -0.546 119.715 120.400 -0.231 0.000 2.323 97 K HA -0.002 4.318 4.320 0.000 0.000 0.197 97 K C 0.216 176.437 176.600 -0.631 0.000 1.043 97 K CA 0.927 56.971 56.287 -0.405 0.000 0.997 97 K CB 0.422 32.647 32.500 -0.458 0.000 0.807 97 K HN 0.301 nan 8.250 nan 0.000 0.497 98 H N 1.778 120.629 119.070 -0.366 0.000 2.355 98 H HA 0.221 4.777 4.556 0.000 0.000 0.232 98 H C -2.053 173.156 175.328 -0.199 0.000 1.422 98 H CA -1.768 54.045 56.048 -0.390 0.000 1.261 98 H CB 1.257 30.521 29.762 -0.831 0.000 1.595 98 H HN 0.087 nan 8.280 nan 0.000 0.529 99 P HA -0.109 nan 4.420 nan 0.000 0.217 99 P C 1.731 179.136 177.300 0.174 0.000 1.150 99 P CA 1.141 64.306 63.100 0.108 0.000 0.832 99 P CB 0.208 31.944 31.700 0.060 0.000 0.787 100 G N 0.163 109.037 108.800 0.124 0.000 2.396 100 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 100 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 100 G C 1.507 176.502 174.900 0.157 0.000 1.166 100 G CA 0.249 45.425 45.100 0.127 0.000 0.793 100 G HN 0.158 nan 8.290 nan 0.000 0.533 101 L N -0.256 121.066 121.223 0.164 0.000 2.042 101 L HA -0.045 4.295 4.340 0.000 0.000 0.210 101 L C 2.468 179.510 176.870 0.286 0.000 1.076 101 L CA 1.576 56.532 54.840 0.193 0.000 0.749 101 L CB -0.890 41.248 42.059 0.132 0.000 0.893 101 L HN 0.353 nan 8.230 nan 0.000 0.432 102 Y N 0.484 120.921 120.300 0.227 0.000 2.145 102 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 102 Y C 2.673 178.771 175.900 0.330 0.000 1.145 102 Y CA 2.199 60.502 58.100 0.339 0.000 1.148 102 Y CB -0.312 38.372 38.460 0.373 0.000 0.981 102 Y HN 0.406 nan 8.280 nan 0.000 0.507 103 E N -0.200 120.179 120.200 0.298 0.000 2.130 103 E HA -0.264 4.086 4.350 0.000 0.000 0.196 103 E C 2.184 178.893 176.600 0.182 0.000 0.998 103 E CA 1.116 57.660 56.400 0.239 0.000 0.806 103 E CB -0.317 29.494 29.700 0.184 0.000 0.738 103 E HN 0.565 nan 8.360 nan 0.000 0.459 104 A N 0.416 123.309 122.820 0.122 0.000 2.067 104 A HA -0.152 4.168 4.320 0.000 0.000 0.219 104 A C 2.283 179.865 177.584 -0.003 0.000 1.158 104 A CA 1.846 53.927 52.037 0.073 0.000 0.661 104 A CB -0.886 18.165 19.000 0.085 0.000 0.801 104 A HN 0.488 nan 8.150 nan 0.000 0.452 105 T N -3.978 110.506 114.554 -0.117 0.000 3.051 105 T HA -0.006 4.344 4.350 0.000 0.000 0.269 105 T C 0.920 175.335 174.700 -0.475 0.000 1.127 105 T CA 0.876 62.778 62.100 -0.330 0.000 1.107 105 T CB -0.566 67.995 68.868 -0.512 0.000 0.898 105 T HN 0.275 nan 8.240 nan 0.000 0.517 106 F N 0.475 120.345 119.950 -0.133 0.000 2.693 106 F HA 0.481 5.008 4.527 0.000 0.000 0.303 106 F C 0.641 176.402 175.800 -0.065 0.000 1.097 106 F CA -1.468 56.461 58.000 -0.118 0.000 1.330 106 F CB -0.183 38.731 39.000 -0.142 0.000 1.067 106 F HN 0.114 nan 8.300 nan 0.000 0.565 107 L N 2.041 123.303 121.223 0.064 0.000 2.601 107 L HA 0.009 4.349 4.340 0.000 0.000 0.277 107 L C 0.975 177.862 176.870 0.028 0.000 1.219 107 L CA 0.301 55.166 54.840 0.042 0.000 0.915 107 L CB 0.250 42.321 42.059 0.020 0.000 1.160 107 L HN 0.055 nan 8.230 nan 0.000 0.494 108 R N 4.484 125.004 120.500 0.034 0.000 4.113 108 R HA 0.078 4.418 4.340 0.000 0.000 0.179 108 R C -0.607 175.700 176.300 0.011 0.000 1.781 108 R CA 0.114 56.228 56.100 0.023 0.000 1.402 108 R CB -0.958 29.356 30.300 0.024 0.000 1.375 108 R HN 0.630 nan 8.270 nan 0.000 0.786 109 D N 0.487 120.888 120.400 0.002 0.000 2.896 109 D HA 0.069 4.709 4.640 0.000 0.000 0.241 109 D C 0.395 176.689 176.300 -0.010 0.000 1.188 109 D CA -0.394 53.605 54.000 -0.002 0.000 0.879 109 D CB 1.597 42.397 40.800 -0.000 0.000 1.553 109 D HN 0.069 nan 8.370 nan 0.000 0.515 110 E N 2.015 122.210 120.200 -0.008 0.000 2.204 110 E HA -0.133 4.217 4.350 0.000 0.000 0.194 110 E C 1.125 177.715 176.600 -0.017 0.000 0.989 110 E CA 1.026 57.419 56.400 -0.012 0.000 0.824 110 E CB 0.387 30.083 29.700 -0.008 0.000 0.756 110 E HN 0.628 nan 8.360 nan 0.000 0.477 111 E N 0.370 120.562 120.200 -0.014 0.000 2.107 111 E HA -0.094 4.256 4.350 0.000 0.000 0.191 111 E C 2.243 178.827 176.600 -0.026 0.000 0.982 111 E CA 0.730 57.121 56.400 -0.015 0.000 0.809 111 E CB 0.103 29.799 29.700 -0.006 0.000 0.756 111 E HN 0.005 nan 8.360 nan 0.000 0.459 112 V N 1.447 121.343 119.914 -0.030 0.000 2.261 112 V HA -0.280 3.840 4.120 0.000 0.000 0.246 112 V C 2.280 178.329 176.094 -0.075 0.000 1.047 112 V CA 1.782 64.052 62.300 -0.050 0.000 1.015 112 V CB -0.509 31.283 31.823 -0.051 0.000 0.642 112 V HN 0.212 nan 8.190 nan 0.000 0.446 113 R N 0.047 120.508 120.500 -0.065 0.000 2.094 113 R HA -0.223 4.117 4.340 0.000 0.000 0.239 113 R C 2.413 178.672 176.300 -0.068 0.000 1.137 113 R CA 1.681 57.739 56.100 -0.070 0.000 0.943 113 R CB -0.435 29.837 30.300 -0.045 0.000 0.850 113 R HN 0.312 nan 8.270 nan 0.000 0.433 114 K N 0.418 120.787 120.400 -0.052 0.000 2.147 114 K HA -0.038 4.283 4.320 0.000 0.000 0.205 114 K C 1.773 178.335 176.600 -0.063 0.000 1.049 114 K CA 1.326 57.584 56.287 -0.050 0.000 0.936 114 K CB -0.325 32.154 32.500 -0.035 0.000 0.722 114 K HN 0.218 nan 8.250 nan 0.000 0.446 115 A N -0.058 122.723 122.820 -0.065 0.000 2.121 115 A HA 0.020 4.340 4.320 0.000 0.000 0.218 115 A C 2.070 179.586 177.584 -0.114 0.000 1.154 115 A CA 1.483 53.476 52.037 -0.073 0.000 0.679 115 A CB -0.651 18.317 19.000 -0.054 0.000 0.795 115 A HN 0.335 nan 8.150 nan 0.000 0.458 116 G N -0.856 107.871 108.800 -0.122 0.000 2.920 116 G HA2 0.019 3.979 3.960 0.000 0.000 0.208 116 G HA3 0.019 3.979 3.960 0.000 0.000 0.208 116 G C 0.724 175.535 174.900 -0.149 0.000 1.159 116 G CA 0.694 45.708 45.100 -0.144 0.000 0.784 116 G HN 0.389 nan 8.290 nan 0.000 0.535 117 D N 1.236 121.554 120.400 -0.136 0.000 2.144 117 D HA -0.074 4.566 4.640 0.000 0.000 0.199 117 D C 2.621 178.817 176.300 -0.174 0.000 0.984 117 D CA 1.216 55.144 54.000 -0.120 0.000 0.834 117 D CB -0.481 40.267 40.800 -0.087 0.000 0.955 117 D HN 0.284 nan 8.370 nan 0.000 0.465 118 G N 0.499 109.116 108.800 -0.306 0.000 2.462 118 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 118 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 118 G C 1.711 176.302 174.900 -0.514 0.000 1.121 118 G CA 0.344 45.131 45.100 -0.522 0.000 0.758 118 G HN 0.289 nan 8.290 nan 0.000 0.559 119 I N 0.270 120.616 120.570 -0.372 0.000 2.233 119 I HA -0.109 4.061 4.170 0.000 0.000 0.243 119 I C 2.716 178.835 176.117 0.003 0.000 1.093 119 I CA 0.369 61.614 61.300 -0.092 0.000 1.380 119 I CB -0.323 37.663 38.000 -0.024 0.000 1.067 119 I HN 0.002 nan 8.210 nan 0.000 0.413 120 V N 1.163 121.065 119.914 -0.020 0.000 2.332 120 V HA -0.308 3.812 4.120 0.000 0.000 0.248 120 V C 2.404 178.501 176.094 0.004 0.000 1.055 120 V CA 1.926 64.232 62.300 0.011 0.000 1.038 120 V CB -0.841 30.979 31.823 -0.006 0.000 0.651 120 V HN 0.392 nan 8.190 nan 0.000 0.450 121 K N -0.314 120.071 120.400 -0.026 0.000 2.057 121 K HA -0.126 4.194 4.320 0.000 0.000 0.206 121 K C 2.078 178.684 176.600 0.011 0.000 1.050 121 K CA 1.337 57.616 56.287 -0.013 0.000 0.935 121 K CB -0.398 32.085 32.500 -0.028 0.000 0.715 121 K HN 0.312 nan 8.250 nan 0.000 0.439 122 L N 1.141 122.382 121.223 0.031 0.000 1.994 122 L HA -0.227 4.113 4.340 0.000 0.000 0.208 122 L C 2.011 178.899 176.870 0.031 0.000 1.071 122 L CA 1.781 56.658 54.840 0.061 0.000 0.745 122 L CB -0.618 41.520 42.059 0.132 0.000 0.892 122 L HN 0.226 nan 8.230 nan 0.000 0.431 123 C N -0.705 118.616 119.300 0.036 0.000 2.398 123 C HA -0.186 4.274 4.460 0.000 0.000 0.276 123 C C 2.712 177.695 174.990 -0.012 0.000 1.222 123 C CA 1.049 60.062 59.018 -0.009 0.000 1.746 123 C CB -1.330 26.455 27.740 0.075 0.000 2.039 123 C HN 0.697 nan 8.230 nan 0.000 0.470 124 L N 0.840 122.071 121.223 0.014 0.000 2.046 124 L HA -0.170 4.170 4.340 0.000 0.000 0.208 124 L C 2.662 179.538 176.870 0.010 0.000 1.077 124 L CA 1.868 56.717 54.840 0.014 0.000 0.747 124 L CB -0.973 41.092 42.059 0.010 0.000 0.896 124 L HN 0.399 nan 8.230 nan 0.000 0.432 125 Q N -0.720 119.084 119.800 0.007 0.000 2.061 125 Q HA -0.188 4.153 4.340 0.000 0.000 0.204 125 Q C 2.119 178.120 176.000 0.001 0.000 0.984 125 Q CA 2.486 58.291 55.803 0.004 0.000 0.846 125 Q CB -0.125 28.617 28.738 0.007 0.000 0.902 125 Q HN 0.489 nan 8.270 nan 0.000 0.421 126 V N 1.042 120.954 119.914 -0.003 0.000 2.427 126 V HA -0.249 3.871 4.120 0.000 0.000 0.248 126 V C 2.389 178.521 176.094 0.064 0.000 1.051 126 V CA 1.296 63.596 62.300 0.000 0.000 1.048 126 V CB -0.430 31.371 31.823 -0.036 0.000 0.666 126 V HN 0.313 nan 8.190 nan 0.000 0.456 127 L N -0.615 120.644 121.223 0.060 0.000 2.217 127 L HA -0.142 4.198 4.340 0.000 0.000 0.211 127 L C 2.535 179.493 176.870 0.147 0.000 1.107 127 L CA 1.147 56.065 54.840 0.130 0.000 0.783 127 L CB -0.496 41.584 42.059 0.034 0.000 0.919 127 L HN 0.348 nan 8.230 nan 0.000 0.442 128 Q N -0.254 119.586 119.800 0.066 0.000 2.291 128 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 128 Q C 1.977 177.985 176.000 0.012 0.000 0.970 128 Q CA 0.921 56.747 55.803 0.038 0.000 0.876 128 Q CB -0.082 28.663 28.738 0.012 0.000 0.935 128 Q HN 0.584 nan 8.270 nan 0.000 0.455 129 Q N -0.689 119.097 119.800 -0.022 0.000 2.364 129 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 129 Q C 0.659 176.508 176.000 -0.252 0.000 0.977 129 Q CA 0.956 56.670 55.803 -0.148 0.000 0.885 129 Q CB 0.068 28.671 28.738 -0.225 0.000 0.941 129 Q HN 0.490 nan 8.270 nan 0.000 0.464 130 Y N -0.277 119.986 120.300 -0.060 0.000 2.511 130 Y HA 0.165 4.715 4.550 0.000 0.000 0.279 130 Y C 1.260 177.128 175.900 -0.054 0.000 1.157 130 Y CA 0.340 58.400 58.100 -0.068 0.000 1.300 130 Y CB 0.411 38.810 38.460 -0.101 0.000 1.052 130 Y HN 0.106 nan 8.280 nan 0.000 0.529 131 G N 1.443 110.277 108.800 0.056 0.000 2.392 131 G HA2 -0.226 3.734 3.960 0.000 0.000 0.290 131 G HA3 -0.226 3.734 3.960 0.000 0.000 0.290 131 G C -0.722 174.199 174.900 0.035 0.000 1.032 131 G CA 0.064 45.180 45.100 0.026 0.000 1.269 131 G HN 0.244 nan 8.290 nan 0.000 0.511 132 L N -1.312 119.933 121.223 0.036 0.000 2.352 132 L HA 0.865 5.205 4.340 0.000 0.000 0.269 132 L C 0.468 177.350 176.870 0.021 0.000 1.034 132 L CA -1.572 53.285 54.840 0.028 0.000 0.806 132 L CB 0.985 43.060 42.059 0.028 0.000 1.244 132 L HN 0.343 nan 8.230 nan 0.000 0.447 133 E N 0.042 120.255 120.200 0.022 0.000 2.319 133 E HA 0.447 4.797 4.350 0.000 0.000 0.268 133 E C 0.941 177.558 176.600 0.028 0.000 1.050 133 E CA 0.425 56.838 56.400 0.022 0.000 0.878 133 E CB 0.925 30.637 29.700 0.021 0.000 1.066 133 E HN 0.855 nan 8.360 nan 0.000 0.406 134 G N 3.530 112.343 108.800 0.021 0.000 2.699 134 G HA2 -0.435 3.525 3.960 0.000 0.000 0.347 134 G HA3 -0.435 3.525 3.960 0.000 0.000 0.347 134 G C 0.744 175.649 174.900 0.009 0.000 1.225 134 G CA 0.978 46.090 45.100 0.020 0.000 0.973 134 G HN 0.728 nan 8.290 nan 0.000 0.551 135 E N 1.222 121.432 120.200 0.016 0.000 2.479 135 E HA 0.148 4.498 4.350 0.000 0.000 0.193 135 E C 2.151 178.723 176.600 -0.046 0.000 1.049 135 E CA 0.206 56.569 56.400 -0.062 0.000 0.870 135 E CB -0.125 29.498 29.700 -0.127 0.000 0.944 135 E HN 0.595 nan 8.360 nan 0.000 0.492 136 N N 0.618 119.365 118.700 0.077 0.000 2.289 136 N HA -0.173 4.567 4.740 0.000 0.000 0.184 136 N C 1.847 177.401 175.510 0.073 0.000 1.016 136 N CA 0.669 53.798 53.050 0.131 0.000 0.872 136 N CB -0.000 38.541 38.487 0.091 0.000 0.973 136 N HN 0.098 nan 8.380 nan 0.000 0.433 137 A N 1.243 124.078 122.820 0.025 0.000 1.902 137 A HA -0.095 4.225 4.320 0.000 0.000 0.217 137 A C 2.119 179.710 177.584 0.012 0.000 1.181 137 A CA 1.018 53.067 52.037 0.020 0.000 0.623 137 A CB -0.556 18.450 19.000 0.010 0.000 0.818 137 A HN 0.177 nan 8.150 nan 0.000 0.443 138 L N -1.572 119.619 121.223 -0.052 0.000 2.109 138 L HA -0.119 4.222 4.340 0.000 0.000 0.207 138 L C 2.582 179.406 176.870 -0.078 0.000 1.086 138 L CA 0.971 55.752 54.840 -0.098 0.000 0.760 138 L CB -0.697 41.246 42.059 -0.192 0.000 0.910 138 L HN 0.445 nan 8.230 nan 0.000 0.437 139 H N -0.133 118.967 119.070 0.050 0.000 2.389 139 H HA -0.019 4.537 4.556 0.000 0.000 0.299 139 H C 2.282 177.671 175.328 0.101 0.000 1.081 139 H CA 1.291 57.377 56.048 0.063 0.000 1.345 139 H CB -0.050 29.744 29.762 0.053 0.000 1.393 139 H HN 0.326 nan 8.280 nan 0.000 0.520 140 A N 0.874 123.829 122.820 0.226 0.000 1.969 140 A HA -0.167 4.153 4.320 0.000 0.000 0.218 140 A C 2.697 180.454 177.584 0.290 0.000 1.169 140 A CA 2.097 54.300 52.037 0.277 0.000 0.635 140 A CB -0.841 18.258 19.000 0.165 0.000 0.810 140 A HN 0.587 nan 8.150 nan 0.000 0.445 141 T N -1.980 112.683 114.554 0.182 0.000 2.746 141 T HA -0.165 4.185 4.350 0.000 0.000 0.267 141 T C 1.969 176.763 174.700 0.156 0.000 1.039 141 T CA 1.342 63.545 62.100 0.171 0.000 1.142 141 T CB -0.381 68.549 68.868 0.103 0.000 0.866 141 T HN 0.523 nan 8.240 nan 0.000 0.444 142 R N 0.838 121.414 120.500 0.126 0.000 2.081 142 R HA 0.066 4.407 4.340 0.000 0.000 0.235 142 R C 2.995 179.331 176.300 0.059 0.000 1.131 142 R CA 1.283 57.438 56.100 0.092 0.000 0.960 142 R CB -1.017 29.347 30.300 0.107 0.000 0.856 142 R HN 0.579 nan 8.270 nan 0.000 0.436 143 G N 0.888 109.745 108.800 0.094 0.000 2.491 143 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 143 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 143 G C 1.220 175.967 174.900 -0.255 0.000 1.180 143 G CA 0.688 45.790 45.100 0.003 0.000 0.774 143 G HN 0.260 nan 8.290 nan 0.000 0.562 144 F N 1.690 121.429 119.950 -0.352 0.000 2.102 144 F HA 0.000 4.528 4.527 0.000 0.000 0.298 144 F C 2.929 178.540 175.800 -0.316 0.000 1.105 144 F CA 1.593 59.310 58.000 -0.472 0.000 1.239 144 F CB -0.235 38.663 39.000 -0.169 0.000 0.991 144 F HN 0.004 nan 8.300 nan 0.000 0.474 145 R N -0.325 120.065 120.500 -0.183 0.000 2.105 145 R HA -0.143 4.197 4.340 0.000 0.000 0.239 145 R C 2.383 178.542 176.300 -0.236 0.000 1.135 145 R CA 1.621 57.579 56.100 -0.236 0.000 0.967 145 R CB -0.728 29.567 30.300 -0.008 0.000 0.861 145 R HN 0.229 nan 8.270 nan 0.000 0.442 146 S N 0.803 116.409 115.700 -0.157 0.000 2.368 146 S HA -0.090 4.380 4.470 0.000 0.000 0.225 146 S C 1.947 176.462 174.600 -0.142 0.000 1.030 146 S CA 0.997 59.148 58.200 -0.082 0.000 0.999 146 S CB -0.134 63.035 63.200 -0.051 0.000 0.844 146 S HN 0.209 nan 8.310 nan 0.000 0.459 147 I N 0.869 121.253 120.570 -0.309 0.000 2.142 147 I HA -0.236 3.934 4.170 0.000 0.000 0.240 147 I C 2.341 178.274 176.117 -0.308 0.000 1.078 147 I CA 0.948 62.059 61.300 -0.316 0.000 1.343 147 I CB -0.338 37.363 38.000 -0.499 0.000 1.046 147 I HN 0.367 nan 8.210 nan 0.000 0.405 148 C N -0.503 118.436 119.300 -0.601 0.000 2.453 148 C HA -0.203 4.257 4.460 0.000 0.000 0.277 148 C C 2.833 177.612 174.990 -0.352 0.000 1.262 148 C CA 1.216 59.817 59.018 -0.696 0.000 1.718 148 C CB -1.374 25.456 27.740 -1.516 0.000 2.031 148 C HN 0.559 nan 8.230 nan 0.000 0.480 149 H N 0.971 119.843 119.070 -0.329 0.000 2.321 149 H HA -0.006 4.550 4.556 0.000 0.000 0.300 149 H C 2.264 177.651 175.328 0.098 0.000 1.087 149 H CA 2.139 58.258 56.048 0.118 0.000 1.319 149 H CB -0.721 29.186 29.762 0.242 0.000 1.379 149 H HN 0.339 nan 8.280 nan 0.000 0.501 150 G N -0.284 108.513 108.800 -0.005 0.000 2.514 150 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 150 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 150 G C 1.757 176.656 174.900 -0.002 0.000 1.198 150 G CA 0.898 45.976 45.100 -0.038 0.000 0.780 150 G HN 0.507 nan 8.290 nan 0.000 0.565 151 F N 2.243 122.183 119.950 -0.017 0.000 2.069 151 F HA 0.004 4.531 4.527 0.000 0.000 0.298 151 F C 2.911 178.785 175.800 0.124 0.000 1.113 151 F CA 1.788 59.875 58.000 0.145 0.000 1.214 151 F CB -0.205 38.833 39.000 0.062 0.000 0.978 151 F HN 0.235 nan 8.300 nan 0.000 0.474 152 A N -1.167 121.815 122.820 0.271 0.000 1.933 152 A HA -0.201 4.119 4.320 0.000 0.000 0.218 152 A C 2.295 179.862 177.584 -0.029 0.000 1.175 152 A CA 1.912 54.049 52.037 0.166 0.000 0.628 152 A CB -1.318 17.774 19.000 0.153 0.000 0.814 152 A HN 0.470 nan 8.150 nan 0.000 0.444 153 S N -0.460 115.141 115.700 -0.164 0.000 2.371 153 S HA -0.075 4.395 4.470 0.000 0.000 0.224 153 S C 1.925 176.369 174.600 -0.260 0.000 1.029 153 S CA 1.206 59.267 58.200 -0.232 0.000 0.978 153 S CB -0.510 62.420 63.200 -0.450 0.000 0.833 153 S HN 0.483 nan 8.310 nan 0.000 0.466 154 I N 1.492 121.833 120.570 -0.382 0.000 2.179 154 I HA -0.167 4.003 4.170 0.000 0.000 0.242 154 I C 2.719 178.458 176.117 -0.630 0.000 1.088 154 I CA 1.810 62.727 61.300 -0.638 0.000 1.357 154 I CB -0.506 36.809 38.000 -1.141 0.000 1.051 154 I HN 0.500 nan 8.210 nan 0.000 0.409 155 E N 1.080 120.994 120.200 -0.478 0.000 2.058 155 E HA -0.343 4.008 4.350 0.000 0.000 0.194 155 E C 2.244 178.787 176.600 -0.096 0.000 0.997 155 E CA 1.725 58.042 56.400 -0.139 0.000 0.801 155 E CB -0.175 29.543 29.700 0.031 0.000 0.746 155 E HN 0.488 nan 8.360 nan 0.000 0.450 156 Q N 0.023 119.773 119.800 -0.084 0.000 2.135 156 Q HA -0.236 4.105 4.340 0.000 0.000 0.204 156 Q C 1.743 177.700 176.000 -0.071 0.000 0.981 156 Q CA 1.800 57.573 55.803 -0.050 0.000 0.856 156 Q CB 0.026 28.752 28.738 -0.020 0.000 0.902 156 Q HN 0.414 nan 8.270 nan 0.000 0.425 157 Q N -1.358 118.368 119.800 -0.122 0.000 2.403 157 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 157 Q C 0.585 176.511 176.000 -0.124 0.000 0.932 157 Q CA 0.361 56.095 55.803 -0.116 0.000 0.945 157 Q CB 0.729 29.387 28.738 -0.133 0.000 1.045 157 Q HN 0.638 nan 8.270 nan 0.000 0.511 158 G N 0.074 108.794 108.800 -0.133 0.000 2.136 158 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 158 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 158 G C 0.616 175.434 174.900 -0.138 0.000 0.989 158 G CA 0.017 45.056 45.100 -0.101 0.000 0.682 158 G HN 0.515 nan 8.290 nan 0.000 0.522 159 G N -0.519 108.120 108.800 -0.269 0.000 2.744 159 G HA2 0.311 4.271 3.960 0.000 0.000 0.211 159 G HA3 0.311 4.271 3.960 0.000 0.000 0.211 159 G C 0.385 175.100 174.900 -0.307 0.000 1.143 159 G CA 0.195 45.102 45.100 -0.321 0.000 0.788 159 G HN 0.388 nan 8.290 nan 0.000 0.534 160 F N 1.780 121.653 119.950 -0.127 0.000 2.425 160 F HA 0.425 4.952 4.527 0.000 0.000 0.354 160 F C 1.558 177.312 175.800 -0.075 0.000 1.162 160 F CA -1.579 56.348 58.000 -0.122 0.000 1.250 160 F CB 0.945 39.834 39.000 -0.186 0.000 1.579 160 F HN -0.018 nan 8.300 nan 0.000 0.589 161 G N 2.233 111.095 108.800 0.104 0.000 2.448 161 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 161 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 161 G C 0.880 175.812 174.900 0.053 0.000 1.135 161 G CA -0.095 45.037 45.100 0.054 0.000 0.784 161 G HN 0.334 nan 8.290 nan 0.000 0.543 162 L N 0.781 122.043 121.223 0.064 0.000 2.506 162 L HA 0.091 4.432 4.340 0.000 0.000 0.281 162 L C -0.915 175.971 176.870 0.027 0.000 1.228 162 L CA -1.187 53.676 54.840 0.038 0.000 0.850 162 L CB 0.747 42.826 42.059 0.034 0.000 1.110 162 L HN 0.018 nan 8.230 nan 0.000 0.496 163 P HA -0.069 nan 4.420 nan 0.000 0.225 163 P C -0.065 177.240 177.300 0.008 0.000 1.148 163 P CA 0.509 63.617 63.100 0.012 0.000 0.779 163 P CB 0.052 31.757 31.700 0.009 0.000 0.780 164 L N 0.717 121.941 121.223 0.002 0.000 2.506 164 L HA -0.004 4.336 4.340 0.000 0.000 0.281 164 L C 1.000 177.866 176.870 -0.006 0.000 1.228 164 L CA 0.478 55.315 54.840 -0.005 0.000 0.850 164 L CB -0.524 41.527 42.059 -0.013 0.000 1.110 164 L HN 0.024 nan 8.230 nan 0.000 0.496 165 D N 2.080 122.479 120.400 -0.001 0.000 2.450 165 D HA -0.029 4.611 4.640 0.000 0.000 0.247 165 D C 1.002 177.313 176.300 0.018 0.000 1.162 165 D CA 0.078 54.083 54.000 0.008 0.000 0.879 165 D CB 0.828 41.630 40.800 0.004 0.000 1.163 165 D HN 0.433 nan 8.370 nan 0.000 0.472 166 L N 3.394 124.644 121.223 0.045 0.000 2.156 166 L HA -0.126 4.214 4.340 0.000 0.000 0.208 166 L C 1.969 178.933 176.870 0.156 0.000 1.095 166 L CA 0.599 55.511 54.840 0.120 0.000 0.770 166 L CB -0.114 42.039 42.059 0.156 0.000 0.914 166 L HN 0.410 nan 8.230 nan 0.000 0.439 167 D N 0.283 120.730 120.400 0.079 0.000 2.117 167 D HA -0.143 4.498 4.640 0.000 0.000 0.198 167 D C 2.287 178.597 176.300 0.016 0.000 0.982 167 D CA 1.255 55.275 54.000 0.034 0.000 0.828 167 D CB -0.015 40.802 40.800 0.028 0.000 0.967 167 D HN 0.302 nan 8.370 nan 0.000 0.464 168 I N 0.880 121.458 120.570 0.013 0.000 2.163 168 I HA -0.271 3.899 4.170 0.000 0.000 0.243 168 I C 2.423 178.562 176.117 0.037 0.000 1.085 168 I CA 0.856 62.162 61.300 0.010 0.000 1.347 168 I CB -0.289 37.705 38.000 -0.011 0.000 1.044 168 I HN -0.107 nan 8.210 nan 0.000 0.408 169 S N 0.916 116.632 115.700 0.027 0.000 2.365 169 S HA -0.215 4.255 4.470 0.000 0.000 0.225 169 S C 1.927 176.501 174.600 -0.044 0.000 1.039 169 S CA 1.610 59.830 58.200 0.034 0.000 1.033 169 S CB -0.508 62.726 63.200 0.057 0.000 0.887 169 S HN 0.324 nan 8.310 nan 0.000 0.447 170 L N 1.806 122.860 121.223 -0.281 0.000 2.017 170 L HA -0.142 4.198 4.340 0.000 0.000 0.208 170 L C 2.247 178.996 176.870 -0.203 0.000 1.073 170 L CA 2.028 56.468 54.840 -0.667 0.000 0.745 170 L CB -0.908 40.579 42.059 -0.952 0.000 0.894 170 L HN 0.409 nan 8.230 nan 0.000 0.432 171 H N -0.825 118.186 119.070 -0.099 0.000 2.353 171 H HA -0.145 4.411 4.556 0.000 0.000 0.298 171 H C 2.135 177.533 175.328 0.118 0.000 1.103 171 H CA 2.346 58.438 56.048 0.074 0.000 1.293 171 H CB 0.035 29.801 29.762 0.006 0.000 1.372 171 H HN 0.296 nan 8.280 nan 0.000 0.501 172 V N 1.379 121.404 119.914 0.186 0.000 2.343 172 V HA -0.247 3.873 4.120 0.000 0.000 0.247 172 V C 2.905 179.037 176.094 0.063 0.000 1.051 172 V CA 1.541 63.924 62.300 0.138 0.000 1.036 172 V CB -0.807 31.073 31.823 0.096 0.000 0.654 172 V HN 0.275 nan 8.190 nan 0.000 0.451 173 L N -0.168 121.063 121.223 0.014 0.000 2.017 173 L HA -0.132 4.208 4.340 0.000 0.000 0.208 173 L C 2.191 179.053 176.870 -0.013 0.000 1.073 173 L CA 1.893 56.732 54.840 -0.002 0.000 0.745 173 L CB -0.645 41.395 42.059 -0.032 0.000 0.894 173 L HN 0.207 nan 8.230 nan 0.000 0.432 174 L N -0.659 120.515 121.223 -0.081 0.000 2.083 174 L HA -0.179 4.161 4.340 0.000 0.000 0.209 174 L C 2.582 179.371 176.870 -0.135 0.000 1.083 174 L CA 1.358 56.117 54.840 -0.137 0.000 0.752 174 L CB -0.590 41.267 42.059 -0.338 0.000 0.899 174 L HN 0.312 nan 8.230 nan 0.000 0.433 175 E N 0.055 120.210 120.200 -0.075 0.000 2.077 175 E HA -0.170 4.180 4.350 0.000 0.000 0.193 175 E C 2.060 178.682 176.600 0.038 0.000 0.989 175 E CA 1.871 58.285 56.400 0.024 0.000 0.800 175 E CB -0.189 29.581 29.700 0.115 0.000 0.746 175 E HN 0.315 nan 8.360 nan 0.000 0.452 176 T N 0.528 115.117 114.554 0.057 0.000 2.720 176 T HA -0.169 4.181 4.350 0.000 0.000 0.268 176 T C 1.511 176.257 174.700 0.078 0.000 1.037 176 T CA 1.353 63.491 62.100 0.063 0.000 1.144 176 T CB -0.563 68.347 68.868 0.071 0.000 0.864 176 T HN 0.228 nan 8.240 nan 0.000 0.444 177 F N 1.631 121.541 119.950 -0.066 0.000 2.075 177 F HA -0.024 4.503 4.527 0.000 0.000 0.297 177 F C 2.011 177.730 175.800 -0.135 0.000 1.113 177 F CA 0.717 58.667 58.000 -0.083 0.000 1.218 177 F CB -0.659 38.300 39.000 -0.068 0.000 0.984 177 F HN 0.068 nan 8.300 nan 0.000 0.472 178 I N 0.472 120.926 120.570 -0.193 0.000 2.163 178 I HA -0.369 3.801 4.170 0.000 0.000 0.243 178 I C 2.433 178.413 176.117 -0.228 0.000 1.085 178 I CA 1.728 62.835 61.300 -0.321 0.000 1.347 178 I CB -0.519 37.407 38.000 -0.124 0.000 1.044 178 I HN 0.111 nan 8.210 nan 0.000 0.408 179 K N 0.497 120.839 120.400 -0.097 0.000 2.063 179 K HA -0.162 4.158 4.320 0.000 0.000 0.208 179 K C 2.159 178.706 176.600 -0.089 0.000 1.048 179 K CA 1.610 57.866 56.287 -0.052 0.000 0.928 179 K CB -0.634 31.863 32.500 -0.006 0.000 0.713 179 K HN 0.484 nan 8.250 nan 0.000 0.442 180 G N 1.301 110.028 108.800 -0.122 0.000 2.448 180 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 180 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 180 G C 1.464 176.238 174.900 -0.209 0.000 1.127 180 G CA 0.495 45.517 45.100 -0.131 0.000 0.766 180 G HN 0.098 nan 8.290 nan 0.000 0.552 181 L N -0.544 120.458 121.223 -0.369 0.000 2.109 181 L HA 0.062 4.402 4.340 0.000 0.000 0.207 181 L C 3.086 179.853 176.870 -0.172 0.000 1.086 181 L CA 0.655 55.244 54.840 -0.418 0.000 0.760 181 L CB -0.246 41.291 42.059 -0.869 0.000 0.910 181 L HN 0.121 nan 8.230 nan 0.000 0.437 182 R N -0.787 119.660 120.500 -0.088 0.000 2.115 182 R HA 0.052 4.392 4.340 0.000 0.000 0.226 182 R C 0.303 176.606 176.300 0.006 0.000 1.100 182 R CA 0.670 56.793 56.100 0.038 0.000 0.980 182 R CB 0.217 30.558 30.300 0.069 0.000 0.875 182 R HN 0.239 nan 8.270 nan 0.000 0.445 183 E N 0.000 120.185 120.200 -0.025 0.000 2.725 183 E HA 0.000 4.350 4.350 0.000 0.000 0.291 183 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 183 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440