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 1z27_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTVDTIcKN GQLVQMSNHF KcMcNEGLVH LSENTcEEKN EcKKETLGKA DATA SEQUENCE cGEFGQcIEN PDPAQVNMYK cGcIEGYTLK EDTcVLDVcQ YKNcGESGEc DATA SEQUENCE IVEYLSEIQS AGcScAIGKV PNPEDEKKcT KTGETAcQLK cNTDNEVcKN DATA SEQUENCE VEGVYKcQcM EGFTFDKEKN VcLGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.671 177.584 0.144 0.000 1.274 1 A CA 0.000 52.127 52.037 0.150 0.000 0.836 1 A CB 0.000 19.084 19.000 0.141 0.000 0.831 2 V N 3.048 123.068 119.914 0.176 0.000 2.521 2 V HA 0.551 4.670 4.120 -0.002 0.000 0.286 2 V C 1.076 177.284 176.094 0.189 0.000 1.034 2 V CA 0.948 63.350 62.300 0.169 0.000 1.045 2 V CB 0.760 32.702 31.823 0.199 0.000 0.974 2 V HN 1.186 nan 8.190 nan 0.000 0.480 3 T N 1.116 115.712 114.554 0.070 0.000 2.762 3 T HA 0.364 4.713 4.350 -0.002 0.000 0.272 3 T C 0.928 175.338 174.700 -0.483 0.000 0.982 3 T CA 0.019 62.096 62.100 -0.038 0.000 1.013 3 T CB 1.481 70.332 68.868 -0.028 0.000 1.309 3 T HN 0.199 nan 8.240 nan 0.000 0.572 4 V N 0.492 119.906 119.914 -0.832 0.000 2.828 4 V HA -0.050 4.069 4.120 -0.002 0.000 0.260 4 V C 0.804 176.632 176.094 -0.442 0.000 1.101 4 V CA 2.184 63.883 62.300 -1.003 0.000 1.123 4 V CB -0.873 30.533 31.823 -0.696 0.000 0.704 4 V HN 0.831 nan 8.190 nan 0.000 0.493 5 D N -1.105 119.136 120.400 -0.265 0.000 2.433 5 D HA 0.141 4.780 4.640 -0.002 0.000 0.211 5 D C 0.798 177.044 176.300 -0.090 0.000 1.114 5 D CA 0.156 54.071 54.000 -0.142 0.000 0.837 5 D CB 0.436 41.180 40.800 -0.094 0.000 0.984 5 D HN 0.364 nan 8.370 nan 0.000 0.505 6 T N 1.507 116.008 114.554 -0.089 0.000 2.934 6 T HA 0.122 4.471 4.350 -0.002 0.000 0.306 6 T C 0.867 175.560 174.700 -0.011 0.000 1.042 6 T CA 0.277 62.362 62.100 -0.024 0.000 1.145 6 T CB 0.893 69.768 68.868 0.012 0.000 0.982 6 T HN -0.018 nan 8.240 nan 0.000 0.544 7 I N 2.645 123.220 120.570 0.008 0.000 2.331 7 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 7 I C 0.050 176.186 176.117 0.033 0.000 0.998 7 I CA -0.579 60.730 61.300 0.016 0.000 1.267 7 I CB 0.919 38.926 38.000 0.011 0.000 1.386 7 I HN 0.591 nan 8.210 nan 0.000 0.476 8 c N 6.483 125.107 118.600 0.040 0.000 2.246 8 c HA 0.216 4.785 4.570 -0.002 0.000 0.329 8 c C 0.686 174.792 174.090 0.027 0.000 1.221 8 c CA -0.913 55.443 56.329 0.046 0.000 1.697 8 c CB -0.264 42.282 42.510 0.061 0.000 2.312 8 c HN 0.625 nan 8.230 nan 0.000 0.509 9 K N 3.707 124.116 120.400 0.014 0.000 2.349 9 K HA 0.026 4.345 4.320 -0.002 0.000 0.288 9 K C 0.223 176.809 176.600 -0.024 0.000 1.058 9 K CA 0.335 56.619 56.287 -0.004 0.000 0.953 9 K CB 0.256 32.752 32.500 -0.005 0.000 0.997 9 K HN 0.797 nan 8.250 nan 0.000 0.477 10 N N 1.468 120.154 118.700 -0.024 0.000 2.716 10 N HA -0.201 4.538 4.740 -0.002 0.000 0.250 10 N C -0.163 175.322 175.510 -0.041 0.000 1.033 10 N CA 1.250 54.280 53.050 -0.034 0.000 0.727 10 N CB -1.130 37.325 38.487 -0.054 0.000 0.950 10 N HN 0.858 nan 8.380 nan 0.000 0.541 11 G N -0.927 107.867 108.800 -0.009 0.000 2.782 11 G HA2 0.673 4.632 3.960 -0.002 0.000 0.304 11 G HA3 0.673 4.632 3.960 -0.002 0.000 0.304 11 G C -1.577 173.359 174.900 0.060 0.000 1.315 11 G CA -0.343 44.757 45.100 0.000 0.000 0.791 11 G HN 0.311 nan 8.290 nan 0.000 0.519 12 Q N -0.795 119.045 119.800 0.066 0.000 2.309 12 Q HA 0.587 4.926 4.340 -0.002 0.000 0.273 12 Q C -1.819 174.226 176.000 0.075 0.000 1.040 12 Q CA -0.847 55.007 55.803 0.085 0.000 0.834 12 Q CB 2.354 31.140 28.738 0.081 0.000 1.345 12 Q HN 0.615 nan 8.270 nan 0.000 0.414 13 L N 4.452 125.719 121.223 0.073 0.000 2.418 13 L HA 0.453 4.792 4.340 -0.002 0.000 0.274 13 L C -0.772 176.160 176.870 0.102 0.000 1.135 13 L CA 0.309 55.199 54.840 0.084 0.000 0.870 13 L CB 1.067 43.154 42.059 0.047 0.000 1.154 13 L HN 0.597 nan 8.230 nan 0.000 0.462 14 V N 2.701 122.694 119.914 0.132 0.000 3.126 14 V HA 0.673 4.792 4.120 -0.002 0.000 0.314 14 V C -0.888 175.304 176.094 0.164 0.000 1.138 14 V CA -0.841 61.537 62.300 0.130 0.000 1.034 14 V CB 1.805 33.669 31.823 0.068 0.000 1.075 14 V HN 0.862 nan 8.190 nan 0.000 0.442 15 Q N 1.589 121.461 119.800 0.119 0.000 2.356 15 Q HA 0.688 5.027 4.340 -0.002 0.000 0.270 15 Q C -1.298 174.638 176.000 -0.106 0.000 1.058 15 Q CA -0.757 55.026 55.803 -0.034 0.000 0.802 15 Q CB 2.375 31.164 28.738 0.084 0.000 1.303 15 Q HN 0.936 nan 8.270 nan 0.000 0.444 16 M N 0.330 119.798 119.600 -0.221 0.000 2.840 16 M HA 0.268 4.747 4.480 -0.002 0.000 0.283 16 M C 1.429 177.675 176.300 -0.090 0.000 1.136 16 M CA -0.308 54.923 55.300 -0.114 0.000 0.857 16 M CB 1.381 33.975 32.600 -0.010 0.000 1.644 16 M HN 0.837 nan 8.290 nan 0.000 0.520 17 S N -0.008 115.670 115.700 -0.036 0.000 2.399 17 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 17 S C 0.841 175.423 174.600 -0.031 0.000 1.022 17 S CA 1.921 60.102 58.200 -0.032 0.000 0.983 17 S CB -0.364 62.821 63.200 -0.024 0.000 0.803 17 S HN 0.768 nan 8.310 nan 0.000 0.480 18 N N 0.812 119.518 118.700 0.011 0.000 2.160 18 N HA 0.239 4.978 4.740 -0.002 0.000 0.226 18 N C -0.408 175.142 175.510 0.067 0.000 1.256 18 N CA -0.084 52.971 53.050 0.008 0.000 0.890 18 N CB 1.001 39.480 38.487 -0.013 0.000 1.116 18 N HN 0.778 nan 8.380 nan 0.000 0.517 19 H N -2.082 116.866 119.070 -0.203 0.000 2.987 19 H HA 0.311 4.884 4.556 0.028 0.000 0.316 19 H C -1.606 173.520 175.328 -0.337 0.000 1.380 19 H CA -0.941 54.996 56.048 -0.185 0.000 1.160 19 H CB -0.186 29.555 29.762 -0.036 0.000 1.865 19 H HN -0.248 nan 8.280 nan 0.000 0.521 20 F N 0.997 120.888 119.950 -0.099 0.000 2.440 20 F HA 0.609 5.154 4.527 0.029 0.000 0.328 20 F C 0.638 176.287 175.800 -0.253 0.000 1.070 20 F CA -0.276 57.621 58.000 -0.172 0.000 1.011 20 F CB 1.663 40.648 39.000 -0.026 0.000 1.226 20 F HN 0.767 nan 8.300 nan 0.000 0.491 21 K N -0.320 120.088 120.400 0.014 0.000 2.579 21 K HA 0.709 5.028 4.320 -0.002 0.000 0.284 21 K C -2.157 174.527 176.600 0.141 0.000 0.990 21 K CA -0.829 55.493 56.287 0.057 0.000 0.880 21 K CB 1.364 33.842 32.500 -0.038 0.000 1.488 21 K HN 0.547 nan 8.250 nan 0.000 0.425 22 c N 2.045 120.779 118.600 0.223 0.000 2.285 22 c HA 0.415 4.984 4.570 -0.002 0.000 0.335 22 c C 0.019 174.271 174.090 0.270 0.000 1.267 22 c CA -0.634 55.828 56.329 0.221 0.000 1.762 22 c CB -0.162 42.480 42.510 0.220 0.000 2.365 22 c HN 0.813 nan 8.230 nan 0.000 0.527 23 M N 4.145 123.830 119.600 0.141 0.000 2.077 23 M HA 0.276 4.755 4.480 -0.002 0.000 0.348 23 M C -0.147 176.154 176.300 0.002 0.000 1.252 23 M CA -0.067 55.293 55.300 0.099 0.000 1.096 23 M CB 0.044 32.687 32.600 0.071 0.000 1.568 23 M HN 0.750 nan 8.290 nan 0.000 0.456 24 c N 4.698 123.232 118.600 -0.109 0.000 2.665 24 c HA 0.075 4.644 4.570 -0.002 0.000 0.416 24 c C 0.824 174.869 174.090 -0.075 0.000 1.305 24 c CA -0.585 55.632 56.329 -0.187 0.000 1.903 24 c CB -0.669 41.652 42.510 -0.315 0.000 2.704 24 c HN 0.764 nan 8.230 nan 0.000 0.629 25 N N 1.572 120.235 118.700 -0.061 0.000 2.415 25 N HA 0.115 4.854 4.740 -0.002 0.000 0.248 25 N C -0.020 175.472 175.510 -0.030 0.000 1.271 25 N CA -0.101 52.936 53.050 -0.022 0.000 0.913 25 N CB 0.175 38.655 38.487 -0.010 0.000 1.129 25 N HN 0.704 nan 8.380 nan 0.000 0.444 26 E N 0.118 120.312 120.200 -0.010 0.000 2.558 26 E HA 0.168 4.517 4.350 -0.002 0.000 0.255 26 E C 1.026 177.613 176.600 -0.023 0.000 0.968 26 E CA 1.223 57.616 56.400 -0.011 0.000 0.939 26 E CB -0.519 29.181 29.700 -0.000 0.000 0.921 26 E HN 0.695 nan 8.360 nan 0.000 0.477 27 G N 3.486 112.270 108.800 -0.027 0.000 2.268 27 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.240 27 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.240 27 G C 0.173 175.044 174.900 -0.049 0.000 1.010 27 G CA 0.184 45.266 45.100 -0.031 0.000 0.618 27 G HN 0.475 nan 8.290 nan 0.000 0.516 28 L N 0.924 122.106 121.223 -0.069 0.000 2.416 28 L HA 0.787 5.126 4.340 -0.002 0.000 0.262 28 L C 0.957 177.743 176.870 -0.139 0.000 1.093 28 L CA -0.904 53.874 54.840 -0.103 0.000 0.801 28 L CB 1.482 43.468 42.059 -0.121 0.000 1.191 28 L HN 0.395 nan 8.230 nan 0.000 0.459 29 V N -2.511 117.301 119.914 -0.170 0.000 3.102 29 V HA 0.433 4.552 4.120 -0.002 0.000 0.312 29 V C -0.764 175.141 176.094 -0.314 0.000 1.135 29 V CA -0.994 61.186 62.300 -0.200 0.000 1.022 29 V CB 1.617 33.365 31.823 -0.124 0.000 1.056 29 V HN 0.623 nan 8.190 nan 0.000 0.436 30 H N 2.341 121.153 119.070 -0.429 0.000 2.944 30 H HA 0.336 4.882 4.556 -0.016 0.000 0.278 30 H C 0.632 175.681 175.328 -0.465 0.000 1.083 30 H CA 0.094 55.811 56.048 -0.553 0.000 1.479 30 H CB 1.304 30.359 29.762 -1.180 0.000 1.486 30 H HN 0.694 nan 8.280 nan 0.000 0.493 31 L N 2.970 124.090 121.223 -0.172 0.000 2.093 31 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 31 L C 0.730 177.575 176.870 -0.041 0.000 1.085 31 L CA 1.357 56.138 54.840 -0.099 0.000 0.755 31 L CB -0.221 41.803 42.059 -0.059 0.000 0.904 31 L HN 0.672 nan 8.230 nan 0.000 0.435 32 S N -2.991 112.718 115.700 0.016 0.000 2.851 32 S HA 0.312 4.781 4.470 -0.002 0.000 0.313 32 S C 0.707 175.495 174.600 0.314 0.000 1.163 32 S CA -0.405 57.892 58.200 0.162 0.000 0.850 32 S CB 0.508 63.789 63.200 0.136 0.000 1.245 32 S HN 0.228 nan 8.310 nan 0.000 0.558 33 E N 1.379 121.830 120.200 0.417 0.000 2.204 33 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 33 E C 0.713 177.522 176.600 0.348 0.000 0.989 33 E CA 1.403 58.077 56.400 0.457 0.000 0.824 33 E CB -0.385 29.515 29.700 0.333 0.000 0.756 33 E HN 0.735 nan 8.360 nan 0.000 0.477 34 N N 0.155 118.995 118.700 0.234 0.000 2.170 34 N HA -0.003 4.736 4.740 -0.002 0.000 0.222 34 N C -0.639 174.926 175.510 0.091 0.000 1.218 34 N CA -0.038 53.107 53.050 0.158 0.000 0.889 34 N CB 0.810 39.367 38.487 0.117 0.000 1.083 34 N HN -0.221 nan 8.380 nan 0.000 0.520 35 T N 0.850 115.448 114.554 0.073 0.000 2.840 35 T HA 0.441 4.790 4.350 -0.002 0.000 0.287 35 T C -1.028 173.621 174.700 -0.085 0.000 0.991 35 T CA -0.334 61.765 62.100 -0.002 0.000 0.964 35 T CB 1.108 69.980 68.868 0.007 0.000 0.954 35 T HN 0.139 nan 8.240 nan 0.000 0.438 36 c N 3.818 122.337 118.600 -0.135 0.000 2.355 36 c HA 0.824 5.393 4.570 -0.002 0.000 0.332 36 c C 0.150 174.161 174.090 -0.132 0.000 1.255 36 c CA -0.820 55.382 56.329 -0.212 0.000 1.792 36 c CB 0.628 42.972 42.510 -0.277 0.000 2.300 36 c HN 0.791 nan 8.230 nan 0.000 0.515 37 E N 0.678 120.800 120.200 -0.130 0.000 2.446 37 E HA 0.344 4.693 4.350 -0.002 0.000 0.276 37 E C -0.989 175.558 176.600 -0.088 0.000 0.969 37 E CA -0.682 55.664 56.400 -0.089 0.000 0.800 37 E CB 1.175 30.833 29.700 -0.070 0.000 1.341 37 E HN 0.662 nan 8.360 nan 0.000 0.460 38 E N 0.818 120.978 120.200 -0.066 0.000 2.392 38 E HA 0.125 4.474 4.350 -0.002 0.000 0.259 38 E C -0.143 176.424 176.600 -0.056 0.000 1.108 38 E CA 0.007 56.372 56.400 -0.058 0.000 0.916 38 E CB 0.895 30.568 29.700 -0.045 0.000 0.989 38 E HN 0.029 nan 8.360 nan 0.000 0.432 39 K N 1.701 122.071 120.400 -0.049 0.000 2.270 39 K HA 0.164 4.483 4.320 -0.002 0.000 0.276 39 K C -0.693 175.885 176.600 -0.037 0.000 1.023 39 K CA 0.003 56.264 56.287 -0.042 0.000 0.955 39 K CB 0.535 33.014 32.500 -0.035 0.000 0.975 39 K HN 0.395 nan 8.250 nan 0.000 0.471 40 N N 1.146 119.825 118.700 -0.036 0.000 2.328 40 N HA 0.171 4.910 4.740 -0.002 0.000 0.299 40 N C -1.407 174.080 175.510 -0.037 0.000 1.179 40 N CA -0.748 52.279 53.050 -0.039 0.000 0.793 40 N CB 1.760 40.221 38.487 -0.044 0.000 1.366 40 N HN 0.376 nan 8.380 nan 0.000 0.493 41 E N 0.241 120.414 120.200 -0.045 0.000 2.331 41 E HA 0.250 4.599 4.350 -0.002 0.000 0.272 41 E C -0.706 175.846 176.600 -0.080 0.000 1.036 41 E CA -0.347 56.023 56.400 -0.048 0.000 0.864 41 E CB 0.789 30.460 29.700 -0.048 0.000 1.035 41 E HN 0.434 nan 8.360 nan 0.000 0.408 42 c N 4.728 123.282 118.600 -0.077 0.000 2.227 42 c HA 0.248 4.817 4.570 -0.002 0.000 0.333 42 c C 0.263 174.137 174.090 -0.360 0.000 1.145 42 c CA -0.470 55.781 56.329 -0.129 0.000 1.643 42 c CB -1.699 40.812 42.510 0.002 0.000 2.185 42 c HN 0.614 nan 8.230 nan 0.000 0.497 43 K N 2.066 122.149 120.400 -0.529 0.000 2.372 43 K HA 0.480 4.799 4.320 -0.002 0.000 0.251 43 K C 0.751 176.848 176.600 -0.837 0.000 1.055 43 K CA -0.861 54.904 56.287 -0.869 0.000 0.879 43 K CB 1.202 33.466 32.500 -0.393 0.000 1.384 43 K HN 0.184 nan 8.250 nan 0.000 0.465 44 K N 0.902 120.923 120.400 -0.632 0.000 2.044 44 K HA -0.234 4.085 4.320 -0.002 0.000 0.210 44 K C 1.354 177.887 176.600 -0.112 0.000 1.049 44 K CA 2.440 58.625 56.287 -0.171 0.000 0.927 44 K CB -0.165 32.345 32.500 0.017 0.000 0.713 44 K HN 0.593 nan 8.250 nan 0.000 0.443 45 E N -0.274 119.851 120.200 -0.125 0.000 2.171 45 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 45 E C 1.556 178.110 176.600 -0.076 0.000 0.997 45 E CA 1.994 58.346 56.400 -0.081 0.000 0.810 45 E CB -0.118 29.535 29.700 -0.079 0.000 0.738 45 E HN 0.694 nan 8.360 nan 0.000 0.467 46 T N -2.311 112.176 114.554 -0.112 0.000 3.085 46 T HA 0.264 4.613 4.350 -0.002 0.000 0.264 46 T C 0.537 175.204 174.700 -0.055 0.000 1.019 46 T CA -0.431 61.620 62.100 -0.081 0.000 0.910 46 T CB -0.182 68.630 68.868 -0.092 0.000 1.059 46 T HN -0.073 nan 8.240 nan 0.000 0.542 47 L N 2.012 123.211 121.223 -0.040 0.000 2.653 47 L HA 0.253 4.592 4.340 -0.002 0.000 0.288 47 L C 1.661 178.542 176.870 0.018 0.000 1.243 47 L CA 1.650 56.505 54.840 0.025 0.000 0.906 47 L CB -0.073 42.029 42.059 0.071 0.000 1.154 47 L HN 0.663 nan 8.230 nan 0.000 0.498 48 G N 2.284 111.100 108.800 0.026 0.000 2.205 48 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.261 48 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.261 48 G C 0.387 175.289 174.900 0.003 0.000 0.980 48 G CA 0.160 45.270 45.100 0.018 0.000 0.632 48 G HN 0.537 nan 8.290 nan 0.000 0.533 49 K N 0.942 121.337 120.400 -0.008 0.000 2.154 49 K HA 0.674 4.993 4.320 -0.002 0.000 0.264 49 K C 0.976 177.563 176.600 -0.022 0.000 1.008 49 K CA 0.093 56.368 56.287 -0.020 0.000 0.937 49 K CB 0.930 33.412 32.500 -0.030 0.000 1.002 49 K HN 0.598 nan 8.250 nan 0.000 0.469 50 A N 1.069 123.869 122.820 -0.034 0.000 2.540 50 A HA 0.030 4.349 4.320 -0.002 0.000 0.239 50 A C 0.667 178.229 177.584 -0.037 0.000 1.061 50 A CA -0.093 51.918 52.037 -0.043 0.000 0.758 50 A CB -0.439 18.521 19.000 -0.067 0.000 0.991 50 A HN 1.022 nan 8.150 nan 0.000 0.502 51 c N 0.198 118.781 118.600 -0.029 0.000 3.911 51 c HA 0.698 5.267 4.570 -0.002 0.000 0.318 51 c C 0.775 174.855 174.090 -0.017 0.000 1.643 51 c CA -0.058 56.259 56.329 -0.020 0.000 1.845 51 c CB -0.668 41.839 42.510 -0.006 0.000 2.981 51 c HN 1.690 nan 8.230 nan 0.000 0.656 52 G N 0.170 108.954 108.800 -0.028 0.000 2.349 52 G HA2 0.433 4.392 3.960 -0.002 0.000 0.294 52 G HA3 0.433 4.392 3.960 -0.002 0.000 0.294 52 G C -1.889 172.981 174.900 -0.051 0.000 1.380 52 G CA -0.523 44.564 45.100 -0.022 0.000 0.811 52 G HN 0.009 nan 8.290 nan 0.000 0.519 53 E N 0.418 120.598 120.200 -0.034 0.000 2.328 53 E HA 0.256 4.605 4.350 -0.002 0.000 0.265 53 E C -0.048 176.525 176.600 -0.044 0.000 1.057 53 E CA 0.099 56.435 56.400 -0.106 0.000 0.916 53 E CB -0.085 29.627 29.700 0.019 0.000 0.993 53 E HN 0.489 nan 8.360 nan 0.000 0.446 54 F N 0.291 120.178 119.950 -0.104 0.000 3.084 54 F HA -0.243 4.277 4.527 -0.013 0.000 0.286 54 F C 0.947 176.633 175.800 -0.189 0.000 0.855 54 F CA 1.100 58.917 58.000 -0.306 0.000 1.091 54 F CB -1.662 36.887 39.000 -0.752 0.000 1.177 54 F HN 0.448 nan 8.300 nan 0.000 0.542 55 G N 0.132 108.933 108.800 0.001 0.000 2.452 55 G HA2 0.667 4.626 3.960 -0.002 0.000 0.324 55 G HA3 0.667 4.626 3.960 -0.002 0.000 0.324 55 G C -0.945 173.954 174.900 -0.000 0.000 1.214 55 G CA -0.427 44.684 45.100 0.018 0.000 0.947 55 G HN 0.370 nan 8.290 nan 0.000 0.478 56 Q N -0.241 119.569 119.800 0.016 0.000 2.421 56 Q HA 0.496 4.835 4.340 -0.002 0.000 0.280 56 Q C -1.162 174.856 176.000 0.031 0.000 1.085 56 Q CA -0.822 54.989 55.803 0.014 0.000 0.807 56 Q CB 1.582 30.328 28.738 0.013 0.000 1.405 56 Q HN 0.419 nan 8.270 nan 0.000 0.419 57 c N 3.170 121.787 118.600 0.029 0.000 2.627 57 c HA 0.477 5.046 4.570 -0.002 0.000 0.404 57 c C 0.362 174.505 174.090 0.089 0.000 1.340 57 c CA -0.264 56.096 56.329 0.053 0.000 1.758 57 c CB -2.126 40.395 42.510 0.017 0.000 2.501 57 c HN 0.699 nan 8.230 nan 0.000 0.588 58 I N 0.330 120.976 120.570 0.126 0.000 3.042 58 I HA 0.610 4.779 4.170 -0.002 0.000 0.310 58 I C -0.477 175.740 176.117 0.167 0.000 1.117 58 I CA -0.809 60.566 61.300 0.125 0.000 1.003 58 I CB 1.228 39.270 38.000 0.070 0.000 1.228 58 I HN 0.422 nan 8.210 nan 0.000 0.443 59 E N 2.148 122.393 120.200 0.074 0.000 2.354 59 E HA 0.098 4.447 4.350 -0.002 0.000 0.269 59 E C -0.563 175.974 176.600 -0.105 0.000 1.036 59 E CA -0.516 55.803 56.400 -0.135 0.000 0.876 59 E CB 0.485 30.081 29.700 -0.173 0.000 1.009 59 E HN 0.432 nan 8.360 nan 0.000 0.416 60 N N 3.919 122.521 118.700 -0.164 0.000 2.429 60 N HA -0.019 4.720 4.740 -0.002 0.000 0.271 60 N C -1.770 173.698 175.510 -0.070 0.000 1.272 60 N CA -1.498 51.502 53.050 -0.084 0.000 0.921 60 N CB 0.654 39.088 38.487 -0.088 0.000 1.128 60 N HN 0.248 nan 8.380 nan 0.000 0.481 61 P HA -0.091 nan 4.420 nan 0.000 0.223 61 P C -0.120 177.163 177.300 -0.028 0.000 1.144 61 P CA 1.095 64.179 63.100 -0.027 0.000 0.783 61 P CB 0.270 31.964 31.700 -0.010 0.000 0.771 62 D N 0.354 120.737 120.400 -0.029 0.000 2.518 62 D HA 0.173 4.812 4.640 -0.002 0.000 0.230 62 D C -2.371 173.907 176.300 -0.036 0.000 1.138 62 D CA -2.347 51.638 54.000 -0.025 0.000 0.964 62 D CB 0.698 41.490 40.800 -0.015 0.000 1.011 62 D HN 0.053 nan 8.370 nan 0.000 0.517 63 P HA 0.086 nan 4.420 nan 0.000 0.266 63 P C 0.135 177.411 177.300 -0.040 0.000 1.195 63 P CA 0.105 63.172 63.100 -0.054 0.000 0.768 63 P CB 0.786 32.456 31.700 -0.050 0.000 0.838 64 A N 2.251 125.045 122.820 -0.045 0.000 2.996 64 A HA -0.230 4.089 4.320 -0.002 0.000 0.257 64 A C 1.228 178.801 177.584 -0.019 0.000 1.394 64 A CA 0.828 52.847 52.037 -0.028 0.000 0.820 64 A CB -2.888 16.100 19.000 -0.021 0.000 1.054 64 A HN 0.627 nan 8.150 nan 0.000 0.619 65 Q N -1.195 118.592 119.800 -0.021 0.000 2.365 65 Q HA 0.359 4.698 4.340 -0.002 0.000 0.203 65 Q C 1.056 177.055 176.000 -0.003 0.000 0.929 65 Q CA 0.657 56.453 55.803 -0.011 0.000 0.948 65 Q CB 0.089 28.820 28.738 -0.012 0.000 1.043 65 Q HN 1.289 nan 8.270 nan 0.000 0.505 66 V N -0.551 119.362 119.914 -0.002 0.000 0.821 66 V HA -0.224 3.895 4.120 -0.002 0.000 0.118 66 V C -0.415 175.690 176.094 0.019 0.000 2.758 66 V CA 1.116 63.421 62.300 0.009 0.000 3.700 66 V CB -1.027 30.802 31.823 0.010 0.000 1.179 66 V HN 0.403 nan 8.190 nan 0.000 1.167 67 N N -0.097 118.613 118.700 0.016 0.000 2.607 67 N HA 0.479 5.218 4.740 -0.002 0.000 0.271 67 N C 0.519 176.034 175.510 0.009 0.000 1.142 67 N CA -0.407 52.667 53.050 0.041 0.000 0.810 67 N CB 1.102 39.619 38.487 0.051 0.000 1.306 67 N HN 0.282 nan 8.380 nan 0.000 0.536 68 M N 0.958 120.552 119.600 -0.010 0.000 2.426 68 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 68 M C -0.326 175.665 176.300 -0.515 0.000 1.068 68 M CA 1.496 56.660 55.300 -0.228 0.000 1.066 68 M CB -0.288 32.183 32.600 -0.216 0.000 1.399 68 M HN 0.368 nan 8.290 nan 0.000 0.449 69 Y N -1.026 119.277 120.300 0.005 0.000 2.602 69 Y HA 0.579 5.128 4.550 -0.002 0.000 0.342 69 Y C -0.107 175.797 175.900 0.007 0.000 1.029 69 Y CA -1.093 57.011 58.100 0.006 0.000 1.080 69 Y CB 1.552 40.015 38.460 0.004 0.000 1.284 69 Y HN -0.197 nan 8.280 nan 0.000 0.485 70 K N 0.232 120.736 120.400 0.174 0.000 2.508 70 K HA 0.520 4.839 4.320 -0.002 0.000 0.260 70 K C -1.808 174.847 176.600 0.091 0.000 0.949 70 K CA -0.800 55.546 56.287 0.098 0.000 0.834 70 K CB 2.339 34.873 32.500 0.058 0.000 1.365 70 K HN 0.758 nan 8.250 nan 0.000 0.437 71 c N 2.379 121.017 118.600 0.063 0.000 2.225 71 c HA 0.620 5.189 4.570 -0.002 0.000 0.328 71 c C 0.415 174.534 174.090 0.049 0.000 1.187 71 c CA -0.210 56.149 56.329 0.050 0.000 1.665 71 c CB -1.237 41.295 42.510 0.037 0.000 2.253 71 c HN 0.755 nan 8.230 nan 0.000 0.497 72 G N 4.984 113.814 108.800 0.050 0.000 2.371 72 G HA2 0.505 4.464 3.960 -0.002 0.000 0.326 72 G HA3 0.505 4.464 3.960 -0.002 0.000 0.326 72 G C -0.265 174.669 174.900 0.056 0.000 1.127 72 G CA -0.280 44.850 45.100 0.051 0.000 0.885 72 G HN 0.931 nan 8.290 nan 0.000 0.477 73 c N 1.797 120.438 118.600 0.069 0.000 2.657 73 c HA 0.248 4.817 4.570 -0.002 0.000 0.420 73 c C 1.461 175.604 174.090 0.088 0.000 1.323 73 c CA -0.742 55.643 56.329 0.093 0.000 1.894 73 c CB -1.266 41.323 42.510 0.130 0.000 2.681 73 c HN 0.674 nan 8.230 nan 0.000 0.613 74 I N 0.509 121.120 120.570 0.068 0.000 3.327 74 I HA 0.211 4.380 4.170 -0.002 0.000 0.280 74 I C 0.695 176.900 176.117 0.147 0.000 1.207 74 I CA -0.266 61.075 61.300 0.069 0.000 1.280 74 I CB 0.239 38.247 38.000 0.013 0.000 1.417 74 I HN 0.600 nan 8.210 nan 0.000 0.639 75 E N 1.500 121.781 120.200 0.135 0.000 2.558 75 E HA 0.101 4.450 4.350 -0.002 0.000 0.255 75 E C 0.913 177.656 176.600 0.238 0.000 0.968 75 E CA 1.149 57.636 56.400 0.145 0.000 0.939 75 E CB 0.185 29.948 29.700 0.105 0.000 0.921 75 E HN 1.021 nan 8.360 nan 0.000 0.477 76 G N 3.554 112.444 108.800 0.149 0.000 2.157 76 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 76 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 76 G C -0.518 174.301 174.900 -0.133 0.000 0.979 76 G CA 0.360 45.479 45.100 0.031 0.000 0.650 76 G HN 0.554 nan 8.290 nan 0.000 0.529 77 Y N -0.324 119.937 120.300 -0.066 0.000 2.570 77 Y HA 0.702 5.247 4.550 -0.007 0.000 0.345 77 Y C 0.500 176.370 175.900 -0.050 0.000 1.014 77 Y CA -0.508 57.541 58.100 -0.085 0.000 1.063 77 Y CB 2.559 40.976 38.460 -0.072 0.000 1.272 77 Y HN 0.132 nan 8.280 nan 0.000 0.477 78 T N 2.085 116.682 114.554 0.071 0.000 2.923 78 T HA 0.253 4.602 4.350 -0.002 0.000 0.311 78 T C -1.491 173.223 174.700 0.023 0.000 1.183 78 T CA -0.783 61.330 62.100 0.021 0.000 1.020 78 T CB 1.669 70.506 68.868 -0.051 0.000 1.165 78 T HN 0.400 nan 8.240 nan 0.000 0.482 79 L N 3.296 124.533 121.223 0.023 0.000 2.515 79 L HA 0.321 4.660 4.340 -0.002 0.000 0.281 79 L C 1.475 178.341 176.870 -0.007 0.000 1.131 79 L CA 0.346 55.200 54.840 0.023 0.000 0.905 79 L CB 0.093 42.168 42.059 0.027 0.000 1.246 79 L HN 0.685 nan 8.230 nan 0.000 0.463 80 K N 2.796 123.188 120.400 -0.013 0.000 1.991 80 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 80 K C 1.063 177.659 176.600 -0.006 0.000 1.045 80 K CA 1.856 58.122 56.287 -0.036 0.000 0.937 80 K CB 0.317 32.791 32.500 -0.045 0.000 0.720 80 K HN 0.891 nan 8.250 nan 0.000 0.438 81 E N -1.046 119.160 120.200 0.010 0.000 2.933 81 E HA 0.073 4.422 4.350 -0.002 0.000 0.246 81 E C 0.286 176.900 176.600 0.023 0.000 1.066 81 E CA -0.016 56.395 56.400 0.017 0.000 0.984 81 E CB -0.012 29.699 29.700 0.020 0.000 2.860 81 E HN 0.040 nan 8.360 nan 0.000 0.586 82 D N 0.253 120.669 120.400 0.028 0.000 2.462 82 D HA 0.208 4.847 4.640 -0.002 0.000 0.221 82 D C -0.995 175.331 176.300 0.043 0.000 1.173 82 D CA 0.015 54.035 54.000 0.032 0.000 0.831 82 D CB 1.119 41.935 40.800 0.028 0.000 1.001 82 D HN 0.059 nan 8.370 nan 0.000 0.499 83 T N 0.160 114.742 114.554 0.048 0.000 2.829 83 T HA 0.357 4.706 4.350 -0.002 0.000 0.280 83 T C -0.299 174.454 174.700 0.088 0.000 0.999 83 T CA -0.615 61.528 62.100 0.071 0.000 0.983 83 T CB 1.473 70.382 68.868 0.067 0.000 0.968 83 T HN 0.031 nan 8.240 nan 0.000 0.446 84 c N 3.989 122.673 118.600 0.140 0.000 2.394 84 c HA 0.650 5.219 4.570 -0.002 0.000 0.362 84 c C 0.851 175.092 174.090 0.252 0.000 1.268 84 c CA -0.814 55.630 56.329 0.192 0.000 1.828 84 c CB -1.341 41.304 42.510 0.225 0.000 2.442 84 c HN 0.793 nan 8.230 nan 0.000 0.549 85 V N 3.305 123.305 119.914 0.144 0.000 2.960 85 V HA 0.662 4.781 4.120 -0.002 0.000 0.315 85 V C -0.235 175.721 176.094 -0.230 0.000 1.087 85 V CA -1.023 61.283 62.300 0.011 0.000 0.982 85 V CB 1.183 32.968 31.823 -0.063 0.000 1.039 85 V HN 0.710 nan 8.190 nan 0.000 0.437 86 L N 2.264 123.177 121.223 -0.517 0.000 2.543 86 L HA 0.079 4.418 4.340 -0.002 0.000 0.285 86 L C 1.497 178.098 176.870 -0.448 0.000 1.236 86 L CA 0.285 54.658 54.840 -0.778 0.000 0.871 86 L CB 0.001 41.685 42.059 -0.625 0.000 1.121 86 L HN 0.771 nan 8.230 nan 0.000 0.501 87 D N 1.290 121.445 120.400 -0.408 0.000 2.133 87 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 87 D C 1.914 178.080 176.300 -0.223 0.000 0.997 87 D CA 1.740 55.589 54.000 -0.251 0.000 0.840 87 D CB 0.009 40.698 40.800 -0.185 0.000 0.947 87 D HN 0.523 nan 8.370 nan 0.000 0.452 88 V N -1.624 118.153 119.914 -0.228 0.000 3.380 88 V HA 0.012 4.131 4.120 -0.002 0.000 0.268 88 V C 1.553 177.540 176.094 -0.178 0.000 1.168 88 V CA 0.458 62.650 62.300 -0.180 0.000 1.156 88 V CB -0.698 31.020 31.823 -0.177 0.000 0.785 88 V HN 0.086 nan 8.190 nan 0.000 0.487 89 c N 0.747 119.215 118.600 -0.220 0.000 2.492 89 c HA 0.316 4.885 4.570 -0.002 0.000 0.317 89 c C 2.144 176.108 174.090 -0.211 0.000 1.347 89 c CA -0.064 56.150 56.329 -0.192 0.000 1.759 89 c CB -1.498 40.890 42.510 -0.203 0.000 2.127 89 c HN 0.621 nan 8.230 nan 0.000 0.579 90 Q N -0.407 119.204 119.800 -0.315 0.000 2.172 90 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 90 Q C 0.827 176.501 176.000 -0.543 0.000 0.964 90 Q CA 1.643 57.139 55.803 -0.512 0.000 0.855 90 Q CB 0.113 28.353 28.738 -0.830 0.000 0.918 90 Q HN 0.783 nan 8.270 nan 0.000 0.444 91 Y N -0.867 119.404 120.300 -0.049 0.000 2.426 91 Y HA 0.238 4.788 4.550 -0.001 0.000 0.249 91 Y C 0.396 176.271 175.900 -0.041 0.000 1.103 91 Y CA -0.431 57.646 58.100 -0.039 0.000 1.256 91 Y CB 0.666 39.105 38.460 -0.036 0.000 1.208 91 Y HN -0.268 nan 8.280 nan 0.000 0.519 92 K N 2.693 123.129 120.400 0.059 0.000 2.416 92 K HA 0.026 4.345 4.320 -0.002 0.000 0.283 92 K C -0.565 176.034 176.600 -0.002 0.000 1.037 92 K CA 0.103 56.399 56.287 0.016 0.000 0.995 92 K CB 0.348 32.829 32.500 -0.032 0.000 0.938 92 K HN 0.127 nan 8.250 nan 0.000 0.475 93 N N 2.643 121.346 118.700 0.004 0.000 2.424 93 N HA 0.119 4.858 4.740 -0.002 0.000 0.271 93 N C -0.298 175.203 175.510 -0.015 0.000 0.985 93 N CA -0.468 52.580 53.050 -0.003 0.000 0.921 93 N CB 0.764 39.255 38.487 0.006 0.000 1.149 93 N HN 0.368 nan 8.380 nan 0.000 0.492 94 c N 2.341 120.928 118.600 -0.021 0.000 3.038 94 c HA 0.622 5.191 4.570 -0.002 0.000 0.279 94 c C 1.068 175.147 174.090 -0.019 0.000 1.276 94 c CA 0.419 56.731 56.329 -0.027 0.000 1.697 94 c CB -1.486 40.999 42.510 -0.041 0.000 2.032 94 c HN 0.954 nan 8.230 nan 0.000 0.636 95 G N 0.904 109.696 108.800 -0.012 0.000 2.660 95 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.247 95 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.247 95 G C 0.264 175.160 174.900 -0.006 0.000 1.328 95 G CA 0.044 45.138 45.100 -0.009 0.000 0.884 95 G HN 0.317 nan 8.290 nan 0.000 0.531 96 E N -0.434 119.763 120.200 -0.005 0.000 2.072 96 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 96 E C 2.211 178.809 176.600 -0.004 0.000 0.985 96 E CA 1.377 57.776 56.400 -0.003 0.000 0.801 96 E CB -0.102 29.596 29.700 -0.003 0.000 0.750 96 E HN 0.303 nan 8.360 nan 0.000 0.452 97 S N -0.063 115.632 115.700 -0.008 0.000 2.622 97 S HA 0.270 4.739 4.470 -0.002 0.000 0.236 97 S C 0.117 174.711 174.600 -0.010 0.000 0.956 97 S CA -0.045 58.148 58.200 -0.011 0.000 0.971 97 S CB 1.055 64.245 63.200 -0.017 0.000 0.782 97 S HN 0.266 nan 8.310 nan 0.000 0.468 98 G N 1.284 110.080 108.800 -0.007 0.000 2.708 98 G HA2 0.655 4.614 3.960 -0.002 0.000 0.289 98 G HA3 0.655 4.614 3.960 -0.002 0.000 0.289 98 G C -1.723 173.172 174.900 -0.009 0.000 1.416 98 G CA -0.789 44.306 45.100 -0.009 0.000 0.829 98 G HN 0.260 nan 8.290 nan 0.000 0.480 99 E N -1.484 118.702 120.200 -0.024 0.000 2.383 99 E HA 0.473 4.822 4.350 -0.002 0.000 0.275 99 E C -1.205 175.331 176.600 -0.107 0.000 0.918 99 E CA -0.859 55.517 56.400 -0.041 0.000 0.764 99 E CB 1.867 31.568 29.700 0.001 0.000 1.252 99 E HN 0.615 nan 8.360 nan 0.000 0.449 100 c N 3.762 122.296 118.600 -0.110 0.000 2.593 100 c HA 0.658 5.227 4.570 -0.002 0.000 0.409 100 c C 0.236 174.195 174.090 -0.218 0.000 1.304 100 c CA -0.271 55.970 56.329 -0.148 0.000 2.007 100 c CB -1.590 40.846 42.510 -0.123 0.000 2.614 100 c HN 0.630 nan 8.230 nan 0.000 0.585 101 I N 3.817 124.233 120.570 -0.257 0.000 3.074 101 I HA 0.697 4.866 4.170 -0.002 0.000 0.310 101 I C -0.765 175.190 176.117 -0.270 0.000 1.153 101 I CA -0.902 60.210 61.300 -0.313 0.000 0.993 101 I CB 1.702 39.425 38.000 -0.462 0.000 1.237 101 I HN 0.301 nan 8.210 nan 0.000 0.443 102 V N 2.322 122.069 119.914 -0.279 0.000 2.488 102 V HA 0.307 4.426 4.120 -0.002 0.000 0.277 102 V C 0.061 175.933 176.094 -0.370 0.000 1.046 102 V CA -0.005 62.083 62.300 -0.353 0.000 0.986 102 V CB 0.669 32.252 31.823 -0.399 0.000 0.989 102 V HN 0.718 nan 8.190 nan 0.000 0.475 103 E N 2.954 122.916 120.200 -0.396 0.000 2.212 103 E HA 0.407 4.756 4.350 -0.002 0.000 0.268 103 E C -1.425 174.931 176.600 -0.407 0.000 0.902 103 E CA -0.678 55.550 56.400 -0.286 0.000 0.779 103 E CB 1.880 31.487 29.700 -0.154 0.000 1.172 103 E HN 0.635 nan 8.360 nan 0.000 0.409 104 Y N 2.058 122.346 120.300 -0.019 0.000 2.813 104 Y HA 0.255 4.801 4.550 -0.007 0.000 0.378 104 Y C -0.244 175.650 175.900 -0.010 0.000 1.023 104 Y CA -0.269 57.822 58.100 -0.014 0.000 1.567 104 Y CB 0.171 38.628 38.460 -0.006 0.000 1.492 104 Y HN 0.257 nan 8.280 nan 0.000 0.533 105 L N -0.092 121.169 121.223 0.063 0.000 2.380 105 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 105 L C 1.295 178.194 176.870 0.048 0.000 1.138 105 L CA 0.121 54.988 54.840 0.044 0.000 0.832 105 L CB 0.921 42.983 42.059 0.004 0.000 1.124 105 L HN 0.429 nan 8.230 nan 0.000 0.454 106 S N 1.408 117.135 115.700 0.046 0.000 2.857 106 S HA -0.209 4.260 4.470 -0.002 0.000 0.268 106 S C 0.615 175.247 174.600 0.053 0.000 1.297 106 S CA 1.300 59.522 58.200 0.038 0.000 1.280 106 S CB -0.743 62.472 63.200 0.025 0.000 1.562 106 S HN 0.963 nan 8.310 nan 0.000 0.661 107 E N -1.286 118.965 120.200 0.085 0.000 2.957 107 E HA -0.158 4.191 4.350 -0.002 0.000 0.287 107 E C -0.470 176.203 176.600 0.121 0.000 0.976 107 E CA 1.301 57.755 56.400 0.090 0.000 0.907 107 E CB -0.994 28.730 29.700 0.040 0.000 1.456 107 E HN 0.749 nan 8.360 nan 0.000 0.421 108 I N 0.157 120.824 120.570 0.163 0.000 2.787 108 I HA 0.096 4.265 4.170 -0.002 0.000 0.294 108 I C 0.038 176.215 176.117 0.099 0.000 1.365 108 I CA -0.777 60.611 61.300 0.147 0.000 1.029 108 I CB 1.805 39.845 38.000 0.066 0.000 1.313 108 I HN -0.060 nan 8.210 nan 0.000 0.431 109 Q N 3.435 123.272 119.800 0.060 0.000 2.304 109 Q HA 0.154 4.493 4.340 -0.002 0.000 0.315 109 Q C -0.553 175.355 176.000 -0.155 0.000 1.075 109 Q CA 0.598 56.294 55.803 -0.178 0.000 0.988 109 Q CB 0.587 29.248 28.738 -0.127 0.000 1.146 109 Q HN 0.667 nan 8.270 nan 0.000 0.383 110 S N 0.363 115.927 115.700 -0.227 0.000 2.537 110 S HA 0.686 5.155 4.470 -0.002 0.000 0.270 110 S C -1.044 173.446 174.600 -0.183 0.000 1.142 110 S CA -0.955 57.154 58.200 -0.152 0.000 0.870 110 S CB 1.675 64.817 63.200 -0.098 0.000 1.112 110 S HN 0.658 nan 8.310 nan 0.000 0.466 111 A N 1.369 124.108 122.820 -0.136 0.000 2.404 111 A HA 0.715 5.034 4.320 -0.002 0.000 0.273 111 A C 0.695 178.205 177.584 -0.123 0.000 1.144 111 A CA 0.171 52.125 52.037 -0.139 0.000 0.806 111 A CB -0.522 18.419 19.000 -0.099 0.000 1.080 111 A HN 1.461 nan 8.150 nan 0.000 0.509 112 G N -0.074 108.639 108.800 -0.146 0.000 2.932 112 G HA2 0.529 4.488 3.960 -0.002 0.000 0.283 112 G HA3 0.529 4.488 3.960 -0.002 0.000 0.283 112 G C -0.908 173.916 174.900 -0.126 0.000 1.336 112 G CA -0.499 44.528 45.100 -0.123 0.000 1.056 112 G HN 0.856 nan 8.290 nan 0.000 0.522 113 c N -0.696 117.840 118.600 -0.106 0.000 2.561 113 c HA 0.851 5.420 4.570 -0.002 0.000 0.319 113 c C 0.340 174.366 174.090 -0.107 0.000 1.198 113 c CA -0.494 55.773 56.329 -0.104 0.000 1.665 113 c CB 1.250 43.720 42.510 -0.067 0.000 2.258 113 c HN 0.670 nan 8.230 nan 0.000 0.493 114 S N 0.624 116.255 115.700 -0.116 0.000 2.536 114 S HA 0.824 5.293 4.470 -0.002 0.000 0.287 114 S C -0.980 173.617 174.600 -0.005 0.000 1.101 114 S CA -0.305 57.862 58.200 -0.055 0.000 0.950 114 S CB 0.794 63.942 63.200 -0.087 0.000 1.056 114 S HN 0.890 nan 8.310 nan 0.000 0.481 115 c N 2.708 121.313 118.600 0.008 0.000 2.802 115 c HA 0.879 5.448 4.570 -0.002 0.000 0.307 115 c C 0.792 174.869 174.090 -0.022 0.000 1.222 115 c CA -1.024 55.299 56.329 -0.010 0.000 1.580 115 c CB 0.768 43.265 42.510 -0.023 0.000 2.119 115 c HN 1.091 nan 8.230 nan 0.000 0.479 116 A N 2.258 125.059 122.820 -0.032 0.000 2.555 116 A HA 0.351 4.670 4.320 -0.002 0.000 0.233 116 A C 0.294 177.817 177.584 -0.102 0.000 1.060 116 A CA 0.145 52.143 52.037 -0.064 0.000 0.759 116 A CB -0.028 18.941 19.000 -0.052 0.000 0.995 116 A HN 0.715 nan 8.150 nan 0.000 0.506 117 I N 1.459 121.922 120.570 -0.179 0.000 2.752 117 I HA 0.209 4.378 4.170 -0.002 0.000 0.289 117 I C 1.566 177.589 176.117 -0.157 0.000 1.197 117 I CA 2.160 63.310 61.300 -0.249 0.000 1.432 117 I CB -0.531 37.130 38.000 -0.566 0.000 1.359 117 I HN 1.174 nan 8.210 nan 0.000 0.571 118 G N 5.269 114.006 108.800 -0.105 0.000 2.195 118 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.224 118 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.224 118 G C 0.270 175.146 174.900 -0.040 0.000 0.990 118 G CA -0.230 44.835 45.100 -0.058 0.000 0.639 118 G HN 0.522 nan 8.290 nan 0.000 0.514 119 K N -0.127 120.246 120.400 -0.045 0.000 2.385 119 K HA 0.798 5.117 4.320 -0.002 0.000 0.248 119 K C -0.014 176.569 176.600 -0.027 0.000 0.955 119 K CA -0.122 56.146 56.287 -0.031 0.000 0.816 119 K CB 3.125 35.607 32.500 -0.030 0.000 1.250 119 K HN 0.890 nan 8.250 nan 0.000 0.434 120 V N -1.008 118.894 119.914 -0.020 0.000 3.102 120 V HA 0.743 4.862 4.120 -0.002 0.000 0.312 120 V C -2.767 173.316 176.094 -0.018 0.000 1.135 120 V CA -3.001 59.288 62.300 -0.017 0.000 1.022 120 V CB 1.804 33.620 31.823 -0.011 0.000 1.056 120 V HN 0.524 nan 8.190 nan 0.000 0.436 121 P HA 0.159 nan 4.420 nan 0.000 0.265 121 P C -0.939 176.350 177.300 -0.018 0.000 1.193 121 P CA 0.359 63.445 63.100 -0.022 0.000 0.765 121 P CB 0.162 31.846 31.700 -0.026 0.000 0.823 122 N N 4.546 123.236 118.700 -0.017 0.000 2.439 122 N HA 0.157 4.896 4.740 -0.002 0.000 0.249 122 N C -1.676 173.826 175.510 -0.014 0.000 1.003 122 N CA -2.571 50.471 53.050 -0.014 0.000 0.942 122 N CB 0.680 39.159 38.487 -0.013 0.000 1.115 122 N HN 0.195 nan 8.380 nan 0.000 0.505 123 P HA -0.073 nan 4.420 nan 0.000 0.226 123 P C -0.147 177.147 177.300 -0.011 0.000 1.153 123 P CA 1.029 64.123 63.100 -0.011 0.000 0.777 123 P CB 0.230 31.925 31.700 -0.009 0.000 0.794 124 E N -0.655 119.539 120.200 -0.010 0.000 2.451 124 E HA 0.142 4.491 4.350 -0.002 0.000 0.194 124 E C 0.086 176.680 176.600 -0.010 0.000 1.027 124 E CA -0.150 56.245 56.400 -0.009 0.000 0.914 124 E CB -0.169 29.526 29.700 -0.008 0.000 1.054 124 E HN -0.022 nan 8.360 nan 0.000 0.461 125 D N 1.248 121.641 120.400 -0.012 0.000 3.007 125 D HA 0.019 4.658 4.640 -0.002 0.000 0.363 125 D C -0.492 175.800 176.300 -0.014 0.000 1.474 125 D CA -0.170 53.823 54.000 -0.012 0.000 0.767 125 D CB -0.158 40.636 40.800 -0.011 0.000 1.227 125 D HN 0.043 nan 8.370 nan 0.000 0.471 126 E N 1.037 121.228 120.200 -0.015 0.000 2.586 126 E HA -0.269 4.080 4.350 -0.002 0.000 0.259 126 E C 0.176 176.763 176.600 -0.021 0.000 1.107 126 E CA 0.948 57.338 56.400 -0.017 0.000 0.754 126 E CB -1.115 28.576 29.700 -0.016 0.000 1.335 126 E HN 0.706 nan 8.360 nan 0.000 0.411 127 K N -2.103 118.285 120.400 -0.021 0.000 3.547 127 K HA -0.224 4.095 4.320 -0.002 0.000 0.309 127 K C 0.400 176.984 176.600 -0.027 0.000 1.324 127 K CA 1.619 57.890 56.287 -0.026 0.000 0.988 127 K CB -0.992 31.488 32.500 -0.033 0.000 1.261 127 K HN 0.245 nan 8.250 nan 0.000 0.444 128 K N 0.623 121.009 120.400 -0.023 0.000 2.494 128 K HA -0.005 4.314 4.320 -0.002 0.000 0.273 128 K C 0.437 177.024 176.600 -0.021 0.000 0.970 128 K CA 0.241 56.516 56.287 -0.021 0.000 0.963 128 K CB 0.427 32.918 32.500 -0.016 0.000 0.913 128 K HN 0.186 nan 8.250 nan 0.000 0.502 129 c N 3.303 121.891 118.600 -0.020 0.000 3.424 129 c HA 0.047 4.616 4.570 -0.002 0.000 0.577 129 c C 1.369 175.450 174.090 -0.016 0.000 1.086 129 c CA -0.156 56.161 56.329 -0.020 0.000 1.153 129 c CB -2.281 40.216 42.510 -0.020 0.000 1.411 129 c HN 0.778 nan 8.230 nan 0.000 0.636 130 T N -3.174 111.371 114.554 -0.015 0.000 3.231 130 T HA 0.199 4.548 4.350 -0.002 0.000 0.292 130 T C -0.044 174.649 174.700 -0.012 0.000 1.001 130 T CA -0.232 61.861 62.100 -0.013 0.000 0.920 130 T CB 0.200 69.061 68.868 -0.011 0.000 1.140 130 T HN 0.550 nan 8.240 nan 0.000 0.525 131 K N 1.285 121.677 120.400 -0.013 0.000 2.156 131 K HA 0.545 4.864 4.320 -0.002 0.000 0.254 131 K C -0.854 175.739 176.600 -0.012 0.000 0.950 131 K CA -0.469 55.811 56.287 -0.011 0.000 0.849 131 K CB 1.551 34.045 32.500 -0.010 0.000 1.100 131 K HN 0.025 nan 8.250 nan 0.000 0.434 132 T N 1.130 115.679 114.554 -0.009 0.000 2.856 132 T HA 0.562 4.911 4.350 -0.002 0.000 0.292 132 T C -0.366 174.330 174.700 -0.007 0.000 0.980 132 T CA -0.340 61.755 62.100 -0.009 0.000 1.091 132 T CB 1.283 70.147 68.868 -0.007 0.000 0.936 132 T HN 0.752 nan 8.240 nan 0.000 0.503 133 G N 2.151 110.946 108.800 -0.007 0.000 2.556 133 G HA2 0.470 4.429 3.960 -0.002 0.000 0.294 133 G HA3 0.470 4.429 3.960 -0.002 0.000 0.294 133 G C -1.729 173.172 174.900 0.002 0.000 1.516 133 G CA -0.880 44.219 45.100 -0.002 0.000 0.824 133 G HN 0.586 nan 8.290 nan 0.000 0.535 134 E N 0.231 120.440 120.200 0.014 0.000 2.249 134 E HA 0.531 4.880 4.350 -0.002 0.000 0.280 134 E C -0.051 176.577 176.600 0.046 0.000 1.016 134 E CA -0.572 55.847 56.400 0.032 0.000 0.830 134 E CB 1.977 31.701 29.700 0.039 0.000 1.081 134 E HN 0.491 nan 8.360 nan 0.000 0.395 135 T N -0.306 114.296 114.554 0.080 0.000 2.856 135 T HA 0.595 4.944 4.350 -0.002 0.000 0.283 135 T C -0.516 174.320 174.700 0.227 0.000 1.008 135 T CA -0.836 61.336 62.100 0.121 0.000 0.997 135 T CB 1.317 70.236 68.868 0.084 0.000 0.992 135 T HN 0.470 nan 8.240 nan 0.000 0.454 136 A N 2.970 125.865 122.820 0.125 0.000 2.409 136 A HA 0.461 4.780 4.320 -0.002 0.000 0.267 136 A C 1.019 178.573 177.584 -0.050 0.000 1.127 136 A CA -0.635 51.426 52.037 0.042 0.000 0.795 136 A CB -0.641 18.365 19.000 0.009 0.000 1.061 136 A HN 1.184 nan 8.150 nan 0.000 0.502 137 c N 2.414 120.729 118.600 -0.474 0.000 2.596 137 c HA 0.187 4.756 4.570 -0.002 0.000 0.414 137 c C 1.106 175.066 174.090 -0.215 0.000 1.396 137 c CA 0.427 56.324 56.329 -0.720 0.000 1.698 137 c CB -0.971 40.886 42.510 -1.089 0.000 2.572 137 c HN 0.897 nan 8.230 nan 0.000 0.604 138 Q N 3.551 123.342 119.800 -0.015 0.000 2.127 138 Q HA 0.278 4.617 4.340 -0.002 0.000 0.222 138 Q C -0.135 175.945 176.000 0.134 0.000 0.794 138 Q CA -0.240 55.626 55.803 0.105 0.000 1.010 138 Q CB 0.304 29.195 28.738 0.254 0.000 1.170 138 Q HN 0.746 nan 8.270 nan 0.000 0.479 139 L N 1.558 122.851 121.223 0.117 0.000 2.483 139 L HA 0.045 4.384 4.340 -0.002 0.000 0.276 139 L C 0.448 177.302 176.870 -0.026 0.000 1.213 139 L CA 0.499 55.372 54.840 0.055 0.000 0.843 139 L CB 0.339 42.439 42.059 0.069 0.000 1.107 139 L HN -0.076 nan 8.230 nan 0.000 0.487 140 K N 2.272 122.638 120.400 -0.057 0.000 2.333 140 K HA 0.243 4.562 4.320 -0.002 0.000 0.241 140 K C -0.733 175.837 176.600 -0.049 0.000 1.193 140 K CA -0.522 55.731 56.287 -0.056 0.000 1.142 140 K CB 0.036 32.496 32.500 -0.068 0.000 1.731 140 K HN 0.554 nan 8.250 nan 0.000 0.344 141 c N 1.307 119.876 118.600 -0.052 0.000 2.604 141 c HA 0.098 4.667 4.570 -0.002 0.000 0.396 141 c C 1.013 175.067 174.090 -0.060 0.000 1.282 141 c CA -1.089 55.206 56.329 -0.057 0.000 2.292 141 c CB -0.147 42.322 42.510 -0.069 0.000 2.633 141 c HN 0.631 nan 8.230 nan 0.000 0.620 142 N N 1.334 119.994 118.700 -0.067 0.000 2.402 142 N HA 0.022 4.761 4.740 -0.002 0.000 0.259 142 N C 1.306 176.758 175.510 -0.098 0.000 1.167 142 N CA 0.353 53.357 53.050 -0.077 0.000 0.949 142 N CB 0.694 39.131 38.487 -0.083 0.000 1.212 142 N HN 0.840 nan 8.380 nan 0.000 0.493 143 T N 0.644 115.152 114.554 -0.076 0.000 2.737 143 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 143 T C 0.938 175.587 174.700 -0.086 0.000 1.040 143 T CA 1.354 63.411 62.100 -0.071 0.000 1.142 143 T CB -0.128 68.710 68.868 -0.049 0.000 0.861 143 T HN 0.386 nan 8.240 nan 0.000 0.456 144 D N 2.551 122.894 120.400 -0.095 0.000 2.117 144 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 144 D C 1.754 177.932 176.300 -0.204 0.000 0.987 144 D CA 1.641 55.581 54.000 -0.100 0.000 0.829 144 D CB -0.344 40.412 40.800 -0.074 0.000 0.961 144 D HN 0.769 nan 8.370 nan 0.000 0.460 145 N N -0.731 117.756 118.700 -0.355 0.000 2.143 145 N HA 0.054 4.793 4.740 -0.002 0.000 0.222 145 N C -0.392 174.866 175.510 -0.420 0.000 1.264 145 N CA -0.135 52.498 53.050 -0.696 0.000 0.897 145 N CB 0.491 38.022 38.487 -1.594 0.000 1.092 145 N HN 0.020 nan 8.380 nan 0.000 0.516 146 E N -0.074 119.987 120.200 -0.233 0.000 2.288 146 E HA 0.506 4.855 4.350 -0.002 0.000 0.268 146 E C -1.465 175.076 176.600 -0.098 0.000 0.885 146 E CA -1.144 55.166 56.400 -0.149 0.000 0.767 146 E CB 3.248 32.869 29.700 -0.132 0.000 1.220 146 E HN -0.056 nan 8.360 nan 0.000 0.427 147 V N 1.315 121.185 119.914 -0.073 0.000 2.815 147 V HA 0.350 4.469 4.120 -0.002 0.000 0.314 147 V C -0.935 175.127 176.094 -0.053 0.000 1.064 147 V CA -0.680 61.587 62.300 -0.054 0.000 0.952 147 V CB 1.749 33.554 31.823 -0.030 0.000 1.020 147 V HN 0.970 nan 8.190 nan 0.000 0.439 148 c N 6.955 125.518 118.600 -0.061 0.000 2.303 148 c HA 0.588 5.157 4.570 -0.002 0.000 0.341 148 c C -0.039 174.050 174.090 -0.002 0.000 1.244 148 c CA -0.528 55.763 56.329 -0.063 0.000 1.765 148 c CB -1.069 41.345 42.510 -0.159 0.000 2.379 148 c HN 0.948 nan 8.230 nan 0.000 0.530 149 K N 4.141 124.596 120.400 0.091 0.000 2.378 149 K HA 0.276 4.595 4.320 -0.002 0.000 0.252 149 K C -0.667 176.077 176.600 0.240 0.000 0.931 149 K CA -0.486 55.887 56.287 0.143 0.000 0.794 149 K CB 1.088 33.624 32.500 0.060 0.000 1.181 149 K HN 0.743 nan 8.250 nan 0.000 0.425 150 N N 2.799 121.634 118.700 0.225 0.000 2.405 150 N HA 0.056 4.795 4.740 -0.002 0.000 0.260 150 N C -1.340 174.168 175.510 -0.004 0.000 1.152 150 N CA 0.042 53.100 53.050 0.013 0.000 0.948 150 N CB 0.545 38.945 38.487 -0.144 0.000 1.111 150 N HN 0.174 nan 8.380 nan 0.000 0.485 151 V N 4.553 124.459 119.914 -0.013 0.000 2.326 151 V HA 0.221 4.340 4.120 -0.002 0.000 0.281 151 V C 0.265 176.342 176.094 -0.029 0.000 1.015 151 V CA -0.568 61.724 62.300 -0.013 0.000 0.823 151 V CB 0.395 32.217 31.823 -0.002 0.000 1.009 151 V HN 0.841 nan 8.190 nan 0.000 0.436 152 E N 3.714 123.895 120.200 -0.031 0.000 2.513 152 E HA -0.262 4.087 4.350 -0.002 0.000 0.257 152 E C 1.199 177.771 176.600 -0.046 0.000 1.098 152 E CA 0.595 56.977 56.400 -0.030 0.000 0.752 152 E CB -1.212 28.479 29.700 -0.014 0.000 1.324 152 E HN 1.441 nan 8.360 nan 0.000 0.403 153 G N -1.336 107.415 108.800 -0.081 0.000 2.176 153 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.253 153 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.253 153 G C 0.322 175.139 174.900 -0.140 0.000 0.979 153 G CA 0.442 45.476 45.100 -0.110 0.000 0.641 153 G HN 0.979 nan 8.290 nan 0.000 0.530 154 V N -2.731 117.110 119.914 -0.121 0.000 2.680 154 V HA 0.841 4.960 4.120 -0.002 0.000 0.309 154 V C 0.198 176.230 176.094 -0.103 0.000 1.052 154 V CA -2.295 59.936 62.300 -0.116 0.000 0.908 154 V CB 1.453 33.257 31.823 -0.032 0.000 1.001 154 V HN 0.271 nan 8.190 nan 0.000 0.431 155 Y N 2.638 122.929 120.300 -0.015 0.000 2.411 155 Y HA 0.591 5.131 4.550 -0.017 0.000 0.333 155 Y C 0.658 176.559 175.900 0.002 0.000 1.186 155 Y CA -0.050 58.047 58.100 -0.004 0.000 1.381 155 Y CB 0.766 39.230 38.460 0.006 0.000 1.273 155 Y HN 0.696 nan 8.280 nan 0.000 0.546 156 K N 1.434 121.948 120.400 0.190 0.000 2.523 156 K HA 0.453 4.771 4.320 -0.002 0.000 0.257 156 K C -1.579 175.029 176.600 0.012 0.000 0.932 156 K CA -0.746 55.580 56.287 0.066 0.000 0.812 156 K CB 1.765 34.272 32.500 0.011 0.000 1.326 156 K HN 0.525 nan 8.250 nan 0.000 0.433 157 c N 2.620 121.195 118.600 -0.042 0.000 2.629 157 c HA 0.205 4.774 4.570 -0.002 0.000 0.410 157 c C 0.013 174.004 174.090 -0.165 0.000 1.339 157 c CA -0.394 55.879 56.329 -0.093 0.000 1.810 157 c CB -0.648 41.803 42.510 -0.098 0.000 2.549 157 c HN 0.563 nan 8.230 nan 0.000 0.589 158 Q N 1.369 121.090 119.800 -0.132 0.000 2.394 158 Q HA 0.343 4.682 4.340 -0.002 0.000 0.273 158 Q C -0.869 175.063 176.000 -0.113 0.000 1.089 158 Q CA -0.583 55.131 55.803 -0.148 0.000 0.812 158 Q CB 2.103 30.791 28.738 -0.082 0.000 1.353 158 Q HN 0.755 nan 8.270 nan 0.000 0.438 159 c N 2.634 121.176 118.600 -0.097 0.000 2.648 159 c HA 0.144 4.713 4.570 -0.002 0.000 0.419 159 c C 1.130 175.238 174.090 0.030 0.000 1.352 159 c CA -0.180 56.136 56.329 -0.022 0.000 1.816 159 c CB -0.879 41.688 42.510 0.095 0.000 2.598 159 c HN 0.746 nan 8.230 nan 0.000 0.598 160 M N 2.529 122.147 119.600 0.029 0.000 2.228 160 M HA 0.039 4.518 4.480 -0.002 0.000 0.303 160 M C 0.998 177.404 176.300 0.175 0.000 1.099 160 M CA 0.611 55.966 55.300 0.092 0.000 1.171 160 M CB 0.263 32.920 32.600 0.096 0.000 1.412 160 M HN 0.765 nan 8.290 nan 0.000 0.447 161 E N 0.894 121.169 120.200 0.125 0.000 2.918 161 E HA 0.118 4.467 4.350 -0.002 0.000 0.232 161 E C 0.391 177.068 176.600 0.128 0.000 1.073 161 E CA 0.394 56.857 56.400 0.104 0.000 0.949 161 E CB -0.992 28.749 29.700 0.068 0.000 0.937 161 E HN 0.882 nan 8.360 nan 0.000 0.536 162 G N 2.810 111.671 108.800 0.103 0.000 2.467 162 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.242 162 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.242 162 G C -0.716 174.137 174.900 -0.078 0.000 1.127 162 G CA -0.317 44.786 45.100 0.006 0.000 0.924 162 G HN 0.437 nan 8.290 nan 0.000 0.499 163 F N -1.054 118.912 119.950 0.028 0.000 2.662 163 F HA 0.814 5.344 4.527 0.005 0.000 0.312 163 F C 0.202 176.036 175.800 0.057 0.000 1.113 163 F CA -0.128 57.896 58.000 0.040 0.000 0.951 163 F CB 2.486 41.512 39.000 0.043 0.000 1.344 163 F HN 0.201 nan 8.300 nan 0.000 0.462 164 T N 1.489 116.222 114.554 0.298 0.000 2.893 164 T HA 0.527 4.876 4.350 -0.002 0.000 0.293 164 T C -1.561 173.305 174.700 0.276 0.000 1.027 164 T CA -0.387 61.846 62.100 0.222 0.000 0.988 164 T CB 0.671 69.614 68.868 0.125 0.000 1.043 164 T HN 0.343 nan 8.240 nan 0.000 0.461 165 F N 3.507 123.499 119.950 0.070 0.000 2.384 165 F HA 0.517 5.034 4.527 -0.016 0.000 0.338 165 F C 0.207 176.027 175.800 0.034 0.000 1.103 165 F CA -1.229 56.800 58.000 0.048 0.000 1.157 165 F CB 0.971 39.991 39.000 0.032 0.000 1.167 165 F HN 0.495 nan 8.300 nan 0.000 0.529 166 D N 5.335 125.363 120.400 -0.620 0.000 2.440 166 D HA 0.181 4.820 4.640 -0.002 0.000 0.239 166 D C 0.356 175.986 176.300 -1.117 0.000 1.084 166 D CA -0.218 53.414 54.000 -0.613 0.000 0.843 166 D CB 1.298 41.924 40.800 -0.290 0.000 1.097 166 D HN 0.632 nan 8.370 nan 0.000 0.531 167 K N 1.973 121.849 120.400 -0.874 0.000 2.148 167 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 167 K C 1.369 177.786 176.600 -0.305 0.000 1.050 167 K CA 1.015 56.917 56.287 -0.641 0.000 0.942 167 K CB 0.579 32.970 32.500 -0.180 0.000 0.724 167 K HN 0.373 nan 8.250 nan 0.000 0.446 168 E N 0.834 120.891 120.200 -0.238 0.000 2.122 168 E HA -0.029 4.320 4.350 -0.002 0.000 0.190 168 E C 1.611 178.139 176.600 -0.120 0.000 0.977 168 E CA 0.690 57.011 56.400 -0.133 0.000 0.820 168 E CB 0.261 29.902 29.700 -0.098 0.000 0.770 168 E HN 0.147 nan 8.360 nan 0.000 0.462 169 K N 0.564 120.870 120.400 -0.156 0.000 2.211 169 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 169 K C 0.480 177.026 176.600 -0.091 0.000 1.050 169 K CA 0.672 56.893 56.287 -0.110 0.000 0.945 169 K CB -0.059 32.378 32.500 -0.106 0.000 0.732 169 K HN 0.002 nan 8.250 nan 0.000 0.451 170 N N 0.333 118.936 118.700 -0.161 0.000 2.738 170 N HA -0.157 4.582 4.740 -0.002 0.000 0.249 170 N C -1.795 173.785 175.510 0.117 0.000 1.047 170 N CA 0.470 53.516 53.050 -0.008 0.000 0.707 170 N CB -1.152 37.386 38.487 0.086 0.000 0.937 170 N HN -0.057 nan 8.380 nan 0.000 0.545 171 V N 0.146 120.077 119.914 0.029 0.000 2.971 171 V HA 0.382 4.501 4.120 -0.002 0.000 0.309 171 V C 0.103 176.310 176.094 0.189 0.000 1.130 171 V CA -0.909 61.456 62.300 0.109 0.000 0.964 171 V CB 2.201 34.041 31.823 0.029 0.000 1.029 171 V HN 0.298 nan 8.190 nan 0.000 0.427 172 c N 5.286 124.007 118.600 0.201 0.000 2.192 172 c HA 0.460 5.029 4.570 -0.002 0.000 0.337 172 c C 0.507 174.757 174.090 0.266 0.000 1.103 172 c CA -0.742 55.725 56.329 0.231 0.000 1.581 172 c CB -1.446 41.078 42.510 0.023 0.000 2.070 172 c HN 0.629 nan 8.230 nan 0.000 0.485 173 L N 3.437 124.823 121.223 0.272 0.000 2.461 173 L HA 0.303 4.642 4.340 -0.002 0.000 0.272 173 L C 1.436 178.515 176.870 0.349 0.000 1.197 173 L CA 0.394 55.381 54.840 0.244 0.000 0.836 173 L CB -0.114 42.017 42.059 0.119 0.000 1.105 173 L HN 0.905 nan 8.230 nan 0.000 0.477 174 G N 3.229 112.172 108.800 0.237 0.000 3.253 174 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.276 174 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.276 174 G C -2.398 172.263 174.900 -0.398 0.000 0.492 174 G CA -0.928 44.206 45.100 0.055 0.000 1.198 174 G HN 0.478 nan 8.290 nan 0.000 0.301 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 62.585 63.100 -0.859 0.000 0.800 175 P CB 0.000 31.449 31.700 -0.419 0.000 0.726