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 1i1g_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDERDKIILE ILEKDARTPF TEIAKKLGIS ETAVRKRVKA LEEKGIIEGY DATA SEQUENCE TIKINPKKLG YSLVTITGVD TKPEKLFEVA EKLKEYDFVK ELYLSSGDHM DATA SEQUENCE IMAVIWAKDG EDLAEIISNK IGKIEGVTKV CPAIILEKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.001 0.000 1.063 2 I CA 0.000 61.300 61.300 0.000 0.000 1.566 2 I CB 0.000 38.001 38.000 0.001 0.000 1.214 3 D N 3.632 124.032 120.400 0.000 0.000 2.515 3 D HA -0.069 4.567 4.640 -0.005 0.000 0.230 3 D C 1.005 177.307 176.300 0.003 0.000 1.181 3 D CA 0.630 54.630 54.000 0.000 0.000 0.875 3 D CB 1.042 41.841 40.800 -0.002 0.000 1.213 3 D HN 0.620 nan 8.370 nan 0.000 0.478 4 E N 3.385 123.587 120.200 0.003 0.000 2.038 4 E HA -0.194 4.153 4.350 -0.005 0.000 0.195 4 E C 2.155 178.759 176.600 0.007 0.000 1.000 4 E CA 1.080 57.483 56.400 0.005 0.000 0.803 4 E CB -0.237 29.466 29.700 0.004 0.000 0.750 4 E HN 0.540 nan 8.360 nan 0.000 0.448 5 R N 0.626 121.129 120.500 0.005 0.000 2.097 5 R HA -0.156 4.180 4.340 -0.005 0.000 0.236 5 R C 2.010 178.316 176.300 0.010 0.000 1.135 5 R CA 1.737 57.841 56.100 0.007 0.000 0.934 5 R CB -0.291 30.010 30.300 0.001 0.000 0.846 5 R HN 0.149 nan 8.270 nan 0.000 0.431 6 D N 0.150 120.554 120.400 0.007 0.000 2.221 6 D HA -0.183 4.454 4.640 -0.005 0.000 0.204 6 D C 1.654 177.962 176.300 0.014 0.000 0.982 6 D CA 1.071 55.077 54.000 0.010 0.000 0.857 6 D CB -0.097 40.706 40.800 0.005 0.000 0.934 6 D HN 0.309 nan 8.370 nan 0.000 0.475 7 K N 0.588 120.995 120.400 0.012 0.000 1.980 7 K HA -0.139 4.178 4.320 -0.005 0.000 0.208 7 K C 1.958 178.569 176.600 0.018 0.000 1.043 7 K CA 0.650 56.945 56.287 0.013 0.000 0.938 7 K CB -0.088 32.418 32.500 0.010 0.000 0.724 7 K HN -0.152 nan 8.250 nan 0.000 0.438 8 I N 2.404 122.986 120.570 0.019 0.000 2.113 8 I HA -0.333 3.833 4.170 -0.005 0.000 0.242 8 I C 2.433 178.571 176.117 0.034 0.000 1.057 8 I CA 1.394 62.709 61.300 0.024 0.000 1.314 8 I CB -0.988 37.025 38.000 0.022 0.000 1.022 8 I HN 0.315 nan 8.210 nan 0.000 0.408 9 I N -0.152 120.441 120.570 0.038 0.000 2.163 9 I HA -0.324 3.843 4.170 -0.005 0.000 0.243 9 I C 2.457 178.611 176.117 0.062 0.000 1.085 9 I CA 1.344 62.678 61.300 0.058 0.000 1.347 9 I CB -0.368 37.667 38.000 0.059 0.000 1.044 9 I HN 0.188 nan 8.210 nan 0.000 0.408 10 L N 0.018 121.268 121.223 0.044 0.000 2.141 10 L HA -0.184 4.153 4.340 -0.005 0.000 0.209 10 L C 2.434 179.326 176.870 0.035 0.000 1.094 10 L CA 1.224 56.086 54.840 0.037 0.000 0.763 10 L CB -0.693 41.378 42.059 0.020 0.000 0.908 10 L HN 0.259 nan 8.230 nan 0.000 0.437 11 E N 0.697 120.916 120.200 0.032 0.000 2.012 11 E HA -0.237 4.110 4.350 -0.005 0.000 0.197 11 E C 2.264 178.886 176.600 0.036 0.000 1.007 11 E CA 1.569 57.986 56.400 0.029 0.000 0.816 11 E CB -0.185 29.530 29.700 0.025 0.000 0.762 11 E HN 0.403 nan 8.360 nan 0.000 0.451 12 I N 1.194 121.790 120.570 0.042 0.000 2.053 12 I HA -0.375 3.791 4.170 -0.005 0.000 0.236 12 I C 2.608 178.760 176.117 0.058 0.000 1.038 12 I CA 1.393 62.722 61.300 0.048 0.000 1.304 12 I CB -0.541 37.492 38.000 0.056 0.000 1.023 12 I HN 0.166 nan 8.210 nan 0.000 0.395 13 L N 0.460 121.728 121.223 0.076 0.000 1.990 13 L HA -0.253 4.084 4.340 -0.005 0.000 0.213 13 L C 2.657 179.572 176.870 0.075 0.000 1.072 13 L CA 2.047 56.944 54.840 0.095 0.000 0.755 13 L CB -0.828 41.315 42.059 0.141 0.000 0.889 13 L HN 0.389 nan 8.230 nan 0.000 0.432 14 E N 1.210 121.442 120.200 0.054 0.000 2.333 14 E HA -0.242 4.105 4.350 -0.005 0.000 0.200 14 E C 1.958 178.584 176.600 0.042 0.000 1.010 14 E CA 2.077 58.502 56.400 0.042 0.000 0.841 14 E CB -0.119 29.598 29.700 0.028 0.000 0.757 14 E HN 0.359 nan 8.360 nan 0.000 0.508 15 K N 0.378 120.803 120.400 0.041 0.000 2.211 15 K HA 0.057 4.374 4.320 -0.005 0.000 0.201 15 K C 0.770 177.392 176.600 0.037 0.000 1.052 15 K CA 1.194 57.503 56.287 0.036 0.000 0.973 15 K CB 0.019 32.538 32.500 0.030 0.000 0.766 15 K HN 0.340 nan 8.250 nan 0.000 0.466 16 D N -1.486 118.940 120.400 0.042 0.000 2.318 16 D HA 0.356 4.993 4.640 -0.005 0.000 0.233 16 D C -0.048 176.280 176.300 0.047 0.000 1.348 16 D CA 0.188 54.211 54.000 0.037 0.000 0.983 16 D CB 0.894 41.708 40.800 0.022 0.000 1.416 16 D HN 0.061 nan 8.370 nan 0.000 0.558 17 A N 3.441 126.305 122.820 0.073 0.000 2.252 17 A HA 0.020 4.336 4.320 -0.005 0.000 0.207 17 A C 1.496 179.097 177.584 0.028 0.000 1.194 17 A CA 0.285 52.396 52.037 0.124 0.000 0.809 17 A CB -0.165 18.997 19.000 0.271 0.000 0.814 17 A HN 0.547 nan 8.150 nan 0.000 0.482 18 R N -0.945 119.540 120.500 -0.025 0.000 2.334 18 R HA 0.105 4.442 4.340 -0.005 0.000 0.216 18 R C 0.021 176.263 176.300 -0.097 0.000 0.905 18 R CA 0.113 56.155 56.100 -0.097 0.000 1.064 18 R CB -0.454 29.803 30.300 -0.072 0.000 1.046 18 R HN 0.188 nan 8.270 nan 0.000 0.508 19 T N 4.818 119.345 114.554 -0.045 0.000 2.866 19 T HA 0.035 4.381 4.350 -0.005 0.000 0.293 19 T C -2.197 172.445 174.700 -0.096 0.000 1.005 19 T CA -0.563 61.516 62.100 -0.035 0.000 1.162 19 T CB 0.516 69.392 68.868 0.013 0.000 0.968 19 T HN 0.077 nan 8.240 nan 0.000 0.530 20 P HA 0.126 nan 4.420 nan 0.000 0.271 20 P C 0.812 178.093 177.300 -0.032 0.000 1.216 20 P CA -0.239 62.768 63.100 -0.154 0.000 0.771 20 P CB 0.423 32.073 31.700 -0.083 0.000 0.864 21 F N 1.003 120.955 119.950 0.003 0.000 2.048 21 F HA -0.331 4.192 4.527 -0.006 0.000 0.296 21 F C 2.437 178.243 175.800 0.009 0.000 1.109 21 F CA 1.891 59.897 58.000 0.009 0.000 1.214 21 F CB -1.373 37.631 39.000 0.007 0.000 0.963 21 F HN 0.271 nan 8.300 nan 0.000 0.491 22 T N -0.946 113.743 114.554 0.225 0.000 2.714 22 T HA -0.327 4.020 4.350 -0.005 0.000 0.268 22 T C 1.627 176.378 174.700 0.086 0.000 1.036 22 T CA 1.924 64.094 62.100 0.118 0.000 1.148 22 T CB -0.419 68.495 68.868 0.076 0.000 0.856 22 T HN 0.404 nan 8.240 nan 0.000 0.462 23 E N -0.147 120.099 120.200 0.077 0.000 2.112 23 E HA -0.003 4.344 4.350 -0.005 0.000 0.190 23 E C 2.116 178.756 176.600 0.067 0.000 0.979 23 E CA 0.360 56.793 56.400 0.055 0.000 0.814 23 E CB -0.093 29.627 29.700 0.034 0.000 0.762 23 E HN 0.483 nan 8.360 nan 0.000 0.460 24 I N 1.263 121.893 120.570 0.101 0.000 2.127 24 I HA -0.319 3.848 4.170 -0.005 0.000 0.241 24 I C 2.534 178.693 176.117 0.070 0.000 1.075 24 I CA 1.299 62.659 61.300 0.099 0.000 1.334 24 I CB -0.399 37.696 38.000 0.158 0.000 1.040 24 I HN 0.150 nan 8.210 nan 0.000 0.405 25 A N 1.043 123.908 122.820 0.075 0.000 1.842 25 A HA -0.347 3.969 4.320 -0.005 0.000 0.217 25 A C 2.609 180.214 177.584 0.035 0.000 1.206 25 A CA 3.271 55.335 52.037 0.044 0.000 0.630 25 A CB -1.344 17.681 19.000 0.042 0.000 0.839 25 A HN 0.359 nan 8.150 nan 0.000 0.447 26 K N -0.152 120.270 120.400 0.037 0.000 2.218 26 K HA -0.192 4.124 4.320 -0.005 0.000 0.205 26 K C 1.972 178.588 176.600 0.026 0.000 1.046 26 K CA 2.313 58.616 56.287 0.028 0.000 0.933 26 K CB -0.690 31.825 32.500 0.025 0.000 0.728 26 K HN 0.676 nan 8.250 nan 0.000 0.454 27 K N -0.516 119.903 120.400 0.032 0.000 2.103 27 K HA 0.197 4.514 4.320 -0.005 0.000 0.204 27 K C 1.895 178.509 176.600 0.024 0.000 1.052 27 K CA 1.062 57.366 56.287 0.028 0.000 0.945 27 K CB 0.048 32.568 32.500 0.034 0.000 0.722 27 K HN 0.317 nan 8.250 nan 0.000 0.443 28 L N -0.793 120.445 121.223 0.024 0.000 2.567 28 L HA 0.117 4.454 4.340 -0.005 0.000 0.225 28 L C 1.120 177.998 176.870 0.013 0.000 1.119 28 L CA 0.448 55.299 54.840 0.018 0.000 0.871 28 L CB 0.099 42.169 42.059 0.017 0.000 1.036 28 L HN 0.505 nan 8.230 nan 0.000 0.459 29 G N 0.697 109.505 108.800 0.014 0.000 2.212 29 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.266 29 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.266 29 G C 0.472 175.377 174.900 0.008 0.000 0.978 29 G CA 0.804 45.910 45.100 0.010 0.000 0.632 29 G HN 0.333 nan 8.290 nan 0.000 0.537 30 I N 0.649 121.223 120.570 0.007 0.000 4.248 30 I HA 0.632 4.799 4.170 -0.005 0.000 0.223 30 I C 1.259 177.377 176.117 0.002 0.000 1.538 30 I CA -0.138 61.162 61.300 0.001 0.000 0.932 30 I CB 0.656 38.653 38.000 -0.006 0.000 1.749 30 I HN 0.337 nan 8.210 nan 0.000 0.762 31 S N -1.258 114.438 115.700 -0.006 0.000 2.677 31 S HA 0.358 4.825 4.470 -0.005 0.000 0.304 31 S C 0.517 175.110 174.600 -0.011 0.000 1.108 31 S CA -0.643 57.555 58.200 -0.003 0.000 0.944 31 S CB 1.814 65.009 63.200 -0.008 0.000 1.127 31 S HN 0.641 nan 8.310 nan 0.000 0.511 32 E N 1.028 121.230 120.200 0.003 0.000 2.021 32 E HA -0.197 4.150 4.350 -0.005 0.000 0.200 32 E C 1.621 178.180 176.600 -0.069 0.000 1.015 32 E CA 2.462 58.865 56.400 0.006 0.000 0.824 32 E CB -0.912 28.814 29.700 0.044 0.000 0.762 32 E HN 0.802 nan 8.360 nan 0.000 0.454 33 T N 0.928 115.450 114.554 -0.053 0.000 2.649 33 T HA -0.318 4.029 4.350 -0.005 0.000 0.268 33 T C 1.854 176.485 174.700 -0.115 0.000 1.036 33 T CA 1.884 63.938 62.100 -0.077 0.000 1.157 33 T CB -0.694 68.149 68.868 -0.042 0.000 0.861 33 T HN 0.432 nan 8.240 nan 0.000 0.445 34 A N 1.057 123.822 122.820 -0.090 0.000 1.851 34 A HA -0.073 4.244 4.320 -0.005 0.000 0.216 34 A C 2.658 180.157 177.584 -0.142 0.000 1.195 34 A CA 1.810 53.793 52.037 -0.091 0.000 0.622 34 A CB -1.211 17.756 19.000 -0.055 0.000 0.831 34 A HN 0.350 nan 8.150 nan 0.000 0.444 35 V N 0.194 120.020 119.914 -0.147 0.000 2.380 35 V HA -0.325 3.792 4.120 -0.005 0.000 0.251 35 V C 3.244 179.023 176.094 -0.526 0.000 1.063 35 V CA 2.814 64.990 62.300 -0.206 0.000 1.055 35 V CB -1.825 29.942 31.823 -0.093 0.000 0.657 35 V HN 0.817 nan 8.190 nan 0.000 0.455 36 R N 0.498 120.612 120.500 -0.644 0.000 2.109 36 R HA -0.221 4.115 4.340 -0.005 0.000 0.227 36 R C 2.549 178.579 176.300 -0.450 0.000 1.132 36 R CA 3.260 58.842 56.100 -0.863 0.000 0.907 36 R CB -1.603 28.428 30.300 -0.448 0.000 0.825 36 R HN 0.546 nan 8.270 nan 0.000 0.432 37 K N 1.201 121.453 120.400 -0.246 0.000 2.071 37 K HA -0.286 4.031 4.320 -0.005 0.000 0.217 37 K C 2.338 178.874 176.600 -0.108 0.000 1.054 37 K CA 2.320 58.526 56.287 -0.135 0.000 0.937 37 K CB -0.895 31.549 32.500 -0.094 0.000 0.719 37 K HN 0.592 nan 8.250 nan 0.000 0.454 38 R N -0.124 120.307 120.500 -0.114 0.000 2.115 38 R HA -0.106 4.231 4.340 -0.005 0.000 0.239 38 R C 2.462 178.732 176.300 -0.050 0.000 1.133 38 R CA 1.632 57.688 56.100 -0.072 0.000 0.935 38 R CB -1.407 28.848 30.300 -0.074 0.000 0.853 38 R HN 0.390 nan 8.270 nan 0.000 0.433 39 V N 1.809 121.672 119.914 -0.086 0.000 2.255 39 V HA -0.310 3.806 4.120 -0.005 0.000 0.247 39 V C 3.018 179.144 176.094 0.055 0.000 1.051 39 V CA 2.980 65.296 62.300 0.027 0.000 1.018 39 V CB -0.862 31.031 31.823 0.118 0.000 0.641 39 V HN 0.547 nan 8.190 nan 0.000 0.445 40 K N -0.015 120.390 120.400 0.008 0.000 2.044 40 K HA -0.195 4.122 4.320 -0.005 0.000 0.210 40 K C 2.240 178.854 176.600 0.024 0.000 1.049 40 K CA 2.242 58.553 56.287 0.039 0.000 0.927 40 K CB -1.450 31.058 32.500 0.014 0.000 0.713 40 K HN 0.642 nan 8.250 nan 0.000 0.443 41 A N 0.731 123.550 122.820 -0.001 0.000 1.940 41 A HA 0.011 4.328 4.320 -0.005 0.000 0.219 41 A C 2.498 180.083 177.584 0.003 0.000 1.176 41 A CA 1.573 53.608 52.037 -0.003 0.000 0.631 41 A CB -0.357 18.634 19.000 -0.014 0.000 0.814 41 A HN 0.464 nan 8.150 nan 0.000 0.446 42 L N -1.022 120.206 121.223 0.008 0.000 2.056 42 L HA -0.205 4.132 4.340 -0.005 0.000 0.207 42 L C 2.639 179.510 176.870 0.002 0.000 1.078 42 L CA 1.674 56.517 54.840 0.005 0.000 0.749 42 L CB -0.606 41.461 42.059 0.013 0.000 0.901 42 L HN 0.480 nan 8.230 nan 0.000 0.433 43 E N -0.069 120.142 120.200 0.018 0.000 2.038 43 E HA -0.300 4.047 4.350 -0.005 0.000 0.195 43 E C 2.029 178.637 176.600 0.013 0.000 1.000 43 E CA 1.609 58.019 56.400 0.016 0.000 0.803 43 E CB -0.015 29.729 29.700 0.074 0.000 0.750 43 E HN 0.319 nan 8.360 nan 0.000 0.448 44 E N 1.336 121.547 120.200 0.019 0.000 2.085 44 E HA -0.219 4.128 4.350 -0.005 0.000 0.194 44 E C 1.788 178.390 176.600 0.003 0.000 0.994 44 E CA 1.576 57.983 56.400 0.013 0.000 0.801 44 E CB 0.006 29.714 29.700 0.012 0.000 0.743 44 E HN 0.025 nan 8.360 nan 0.000 0.453 45 K N -1.645 118.755 120.400 0.000 0.000 2.002 45 K HA -0.040 4.277 4.320 -0.005 0.000 0.209 45 K C 1.180 177.776 176.600 -0.007 0.000 1.048 45 K CA 1.620 57.905 56.287 -0.003 0.000 0.930 45 K CB -0.153 32.344 32.500 -0.004 0.000 0.714 45 K HN 0.344 nan 8.250 nan 0.000 0.438 46 G N -1.174 107.619 108.800 -0.012 0.000 2.234 46 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.153 46 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.153 46 G C 0.678 175.562 174.900 -0.025 0.000 1.013 46 G CA 0.063 45.151 45.100 -0.019 0.000 0.712 46 G HN 0.161 nan 8.290 nan 0.000 0.491 47 I N 1.180 121.736 120.570 -0.024 0.000 2.353 47 I HA 0.164 4.331 4.170 -0.005 0.000 0.248 47 I C 1.224 177.314 176.117 -0.045 0.000 1.119 47 I CA 0.980 62.265 61.300 -0.025 0.000 1.417 47 I CB 0.041 38.033 38.000 -0.015 0.000 1.078 47 I HN 0.171 nan 8.210 nan 0.000 0.421 48 I N 1.877 122.409 120.570 -0.064 0.000 2.269 48 I HA 0.060 4.227 4.170 -0.005 0.000 0.293 48 I C 1.001 177.041 176.117 -0.128 0.000 1.106 48 I CA 0.036 61.257 61.300 -0.131 0.000 1.248 48 I CB 0.316 38.209 38.000 -0.179 0.000 1.444 48 I HN 0.290 nan 8.210 nan 0.000 0.497 49 E N 4.633 124.767 120.200 -0.109 0.000 2.150 49 E HA 0.035 4.382 4.350 -0.005 0.000 0.193 49 E C 1.035 177.571 176.600 -0.107 0.000 0.985 49 E CA 0.397 56.747 56.400 -0.083 0.000 0.814 49 E CB 0.257 29.922 29.700 -0.059 0.000 0.752 49 E HN 0.832 nan 8.360 nan 0.000 0.466 50 G N -0.353 108.333 108.800 -0.189 0.000 2.338 50 G HA2 0.283 4.240 3.960 -0.005 0.000 0.295 50 G HA3 0.283 4.240 3.960 -0.005 0.000 0.295 50 G C -1.940 172.789 174.900 -0.286 0.000 1.461 50 G CA -1.011 43.980 45.100 -0.181 0.000 0.817 50 G HN 0.051 nan 8.290 nan 0.000 0.556 51 Y N 0.700 121.005 120.300 0.010 0.000 2.404 51 Y HA 0.630 5.177 4.550 -0.005 0.000 0.344 51 Y C 1.094 176.998 175.900 0.005 0.000 0.970 51 Y CA 0.149 58.254 58.100 0.008 0.000 1.180 51 Y CB 2.062 40.525 38.460 0.004 0.000 1.138 51 Y HN 0.646 nan 8.280 nan 0.000 0.510 52 T N 4.185 118.816 114.554 0.129 0.000 2.645 52 T HA 0.745 5.092 4.350 -0.005 0.000 0.273 52 T C -1.118 173.629 174.700 0.078 0.000 0.960 52 T CA -0.622 61.526 62.100 0.081 0.000 1.051 52 T CB 0.871 69.762 68.868 0.038 0.000 1.366 52 T HN 0.445 nan 8.240 nan 0.000 0.536 53 I N 0.800 121.407 120.570 0.060 0.000 2.647 53 I HA 0.676 4.842 4.170 -0.005 0.000 0.295 53 I C -1.199 174.960 176.117 0.071 0.000 1.078 53 I CA -1.373 59.965 61.300 0.064 0.000 1.048 53 I CB 2.025 40.061 38.000 0.060 0.000 1.239 53 I HN 0.308 nan 8.210 nan 0.000 0.421 54 K N 6.320 126.765 120.400 0.075 0.000 2.281 54 K HA 0.600 4.917 4.320 -0.005 0.000 0.272 54 K C -1.491 175.172 176.600 0.105 0.000 1.048 54 K CA -0.140 56.202 56.287 0.091 0.000 0.898 54 K CB 0.494 33.039 32.500 0.075 0.000 1.128 54 K HN 0.718 nan 8.250 nan 0.000 0.460 55 I N 3.913 124.576 120.570 0.155 0.000 2.354 55 I HA 0.224 4.391 4.170 -0.005 0.000 0.292 55 I C 0.103 176.325 176.117 0.176 0.000 0.989 55 I CA -0.865 60.545 61.300 0.184 0.000 1.188 55 I CB 1.502 39.653 38.000 0.252 0.000 1.342 55 I HN 0.615 nan 8.210 nan 0.000 0.457 56 N N 9.198 127.941 118.700 0.072 0.000 2.402 56 N HA 0.138 4.874 4.740 -0.005 0.000 0.252 56 N C -1.513 173.909 175.510 -0.148 0.000 1.118 56 N CA -1.460 51.572 53.050 -0.030 0.000 0.945 56 N CB 1.402 39.883 38.487 -0.009 0.000 1.147 56 N HN 0.387 nan 8.380 nan 0.000 0.495 57 P HA -0.209 nan 4.420 nan 0.000 0.215 57 P C 1.264 178.404 177.300 -0.265 0.000 1.157 57 P CA 1.735 64.423 63.100 -0.687 0.000 0.868 57 P CB 0.279 31.225 31.700 -1.257 0.000 0.788 58 K N 1.728 122.010 120.400 -0.196 0.000 2.020 58 K HA -0.179 4.138 4.320 -0.005 0.000 0.212 58 K C 2.099 178.656 176.600 -0.070 0.000 1.050 58 K CA 2.161 58.383 56.287 -0.109 0.000 0.929 58 K CB -1.730 30.721 32.500 -0.082 0.000 0.714 58 K HN 0.363 nan 8.250 nan 0.000 0.443 59 K N 0.261 120.631 120.400 -0.051 0.000 2.574 59 K HA 0.144 4.460 4.320 -0.005 0.000 0.193 59 K C 1.468 178.067 176.600 -0.002 0.000 1.035 59 K CA 0.621 56.894 56.287 -0.024 0.000 0.982 59 K CB 0.004 32.499 32.500 -0.009 0.000 0.795 59 K HN 0.306 nan 8.250 nan 0.000 0.491 60 L N -0.217 121.020 121.223 0.023 0.000 2.693 60 L HA 0.132 4.469 4.340 -0.005 0.000 0.235 60 L C 0.783 177.595 176.870 -0.096 0.000 1.127 60 L CA 0.226 55.115 54.840 0.081 0.000 0.914 60 L CB 0.279 42.536 42.059 0.329 0.000 1.193 60 L HN 0.439 nan 8.230 nan 0.000 0.502 61 G N -0.281 108.447 108.800 -0.119 0.000 2.132 61 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.228 61 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.228 61 G C -0.110 174.630 174.900 -0.266 0.000 1.000 61 G CA -0.380 44.599 45.100 -0.202 0.000 0.693 61 G HN 0.369 nan 8.290 nan 0.000 0.515 62 Y N 1.854 122.078 120.300 -0.127 0.000 2.821 62 Y HA 0.373 4.920 4.550 -0.006 0.000 0.331 62 Y C 1.933 177.717 175.900 -0.194 0.000 1.251 62 Y CA 0.119 58.130 58.100 -0.148 0.000 1.494 62 Y CB 0.735 39.052 38.460 -0.238 0.000 1.493 62 Y HN 0.359 nan 8.280 nan 0.000 0.496 63 S N 0.923 116.612 115.700 -0.019 0.000 2.507 63 S HA 0.009 4.476 4.470 -0.005 0.000 0.235 63 S C 0.318 174.903 174.600 -0.025 0.000 0.988 63 S CA 0.495 58.670 58.200 -0.041 0.000 0.944 63 S CB -0.154 63.022 63.200 -0.040 0.000 0.762 63 S HN 0.505 nan 8.310 nan 0.000 0.526 64 L N 2.531 123.761 121.223 0.011 0.000 2.433 64 L HA 0.470 4.807 4.340 -0.005 0.000 0.256 64 L C -0.944 175.955 176.870 0.049 0.000 1.063 64 L CA -0.699 54.153 54.840 0.019 0.000 0.922 64 L CB 1.578 43.651 42.059 0.024 0.000 1.238 64 L HN -0.031 nan 8.230 nan 0.000 0.466 65 V N 1.831 121.746 119.914 0.001 0.000 2.421 65 V HA 0.110 4.227 4.120 -0.005 0.000 0.271 65 V C 0.620 176.788 176.094 0.123 0.000 1.031 65 V CA 0.587 62.933 62.300 0.076 0.000 1.032 65 V CB 0.874 32.685 31.823 -0.020 0.000 1.009 65 V HN 0.638 nan 8.190 nan 0.000 0.477 66 T N 6.799 121.450 114.554 0.161 0.000 2.792 66 T HA 0.565 4.911 4.350 -0.005 0.000 0.280 66 T C -0.085 174.679 174.700 0.108 0.000 0.990 66 T CA -0.267 61.896 62.100 0.105 0.000 0.960 66 T CB 1.106 70.019 68.868 0.075 0.000 0.939 66 T HN 0.369 nan 8.240 nan 0.000 0.439 67 I N 3.693 124.313 120.570 0.083 0.000 2.308 67 I HA 0.196 4.363 4.170 -0.005 0.000 0.293 67 I C 0.505 176.651 176.117 0.049 0.000 1.078 67 I CA -0.139 61.210 61.300 0.081 0.000 1.292 67 I CB 0.350 38.396 38.000 0.076 0.000 1.423 67 I HN 0.520 nan 8.210 nan 0.000 0.493 68 T N 4.905 119.486 114.554 0.044 0.000 2.767 68 T HA 0.453 4.800 4.350 -0.005 0.000 0.284 68 T C 0.488 175.165 174.700 -0.039 0.000 0.973 68 T CA -0.666 61.431 62.100 -0.006 0.000 0.996 68 T CB 1.439 70.311 68.868 0.007 0.000 0.927 68 T HN 0.716 nan 8.240 nan 0.000 0.456 69 G N 1.297 110.008 108.800 -0.150 0.000 2.415 69 G HA2 0.528 4.485 3.960 -0.005 0.000 0.269 69 G HA3 0.528 4.485 3.960 -0.005 0.000 0.269 69 G C -0.803 173.910 174.900 -0.311 0.000 1.209 69 G CA -0.470 44.449 45.100 -0.300 0.000 0.835 69 G HN 0.664 nan 8.290 nan 0.000 0.534 70 V N 3.042 122.866 119.914 -0.151 0.000 2.419 70 V HA 0.243 4.360 4.120 -0.005 0.000 0.287 70 V C -0.316 175.794 176.094 0.026 0.000 1.017 70 V CA -1.030 61.223 62.300 -0.078 0.000 0.844 70 V CB 1.269 33.075 31.823 -0.029 0.000 1.011 70 V HN 0.764 nan 8.190 nan 0.000 0.429 71 D N 1.996 122.433 120.400 0.062 0.000 2.383 71 D HA 0.612 5.249 4.640 -0.005 0.000 0.248 71 D C -0.307 176.022 176.300 0.049 0.000 1.170 71 D CA 0.326 54.408 54.000 0.138 0.000 0.977 71 D CB 2.075 42.989 40.800 0.191 0.000 1.120 71 D HN 0.554 nan 8.370 nan 0.000 0.481 72 T N 0.566 115.139 114.554 0.033 0.000 2.802 72 T HA 0.154 4.500 4.350 -0.005 0.000 0.311 72 T C -1.074 173.629 174.700 0.006 0.000 1.405 72 T CA -0.811 61.294 62.100 0.009 0.000 1.016 72 T CB 1.534 70.394 68.868 -0.014 0.000 1.352 72 T HN 0.155 nan 8.240 nan 0.000 0.498 73 K N 2.500 122.902 120.400 0.005 0.000 2.298 73 K HA 0.221 4.537 4.320 -0.005 0.000 0.280 73 K C -1.874 174.724 176.600 -0.003 0.000 1.032 73 K CA -1.637 54.653 56.287 0.005 0.000 0.958 73 K CB 0.869 33.374 32.500 0.009 0.000 0.978 73 K HN 0.253 nan 8.250 nan 0.000 0.472 74 P HA -0.299 nan 4.420 nan 0.000 0.214 74 P C 0.973 178.268 177.300 -0.007 0.000 1.172 74 P CA 1.701 64.794 63.100 -0.013 0.000 0.925 74 P CB -0.036 31.660 31.700 -0.006 0.000 0.793 75 E N 0.181 120.386 120.200 0.009 0.000 2.401 75 E HA -0.233 4.114 4.350 -0.005 0.000 0.204 75 E C 0.708 177.326 176.600 0.029 0.000 1.036 75 E CA 1.241 57.654 56.400 0.023 0.000 0.856 75 E CB -0.768 28.945 29.700 0.022 0.000 0.770 75 E HN 0.383 nan 8.360 nan 0.000 0.527 76 K N 0.161 120.570 120.400 0.015 0.000 2.592 76 K HA 0.243 4.559 4.320 -0.005 0.000 0.203 76 K C 1.331 177.931 176.600 0.001 0.000 1.070 76 K CA -0.239 56.063 56.287 0.025 0.000 1.062 76 K CB 0.516 33.031 32.500 0.025 0.000 0.814 76 K HN 0.069 nan 8.250 nan 0.000 0.502 77 L N 0.362 121.553 121.223 -0.055 0.000 1.963 77 L HA -0.221 4.116 4.340 -0.005 0.000 0.220 77 L C 1.752 178.498 176.870 -0.207 0.000 1.076 77 L CA 2.083 56.815 54.840 -0.179 0.000 0.772 77 L CB -0.227 41.619 42.059 -0.355 0.000 0.892 77 L HN 0.215 nan 8.230 nan 0.000 0.435 78 F N 0.121 120.078 119.950 0.012 0.000 2.186 78 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 78 F C 2.453 178.256 175.800 0.004 0.000 1.090 78 F CA 1.281 59.285 58.000 0.005 0.000 1.307 78 F CB -0.122 38.880 39.000 0.002 0.000 1.019 78 F HN 0.184 nan 8.300 nan 0.000 0.489 79 E N -0.006 120.292 120.200 0.164 0.000 2.077 79 E HA -0.163 4.183 4.350 -0.005 0.000 0.193 79 E C 2.255 178.897 176.600 0.071 0.000 0.989 79 E CA 1.410 57.869 56.400 0.099 0.000 0.800 79 E CB -0.407 29.337 29.700 0.073 0.000 0.746 79 E HN 0.162 nan 8.360 nan 0.000 0.452 80 V N 1.499 121.442 119.914 0.048 0.000 2.261 80 V HA -0.304 3.812 4.120 -0.005 0.000 0.246 80 V C 2.373 178.493 176.094 0.043 0.000 1.047 80 V CA 1.849 64.172 62.300 0.039 0.000 1.015 80 V CB -0.977 30.854 31.823 0.014 0.000 0.642 80 V HN 0.367 nan 8.190 nan 0.000 0.446 81 A N 0.099 122.937 122.820 0.031 0.000 1.927 81 A HA -0.328 3.989 4.320 -0.005 0.000 0.220 81 A C 2.134 179.749 177.584 0.050 0.000 1.185 81 A CA 2.421 54.479 52.037 0.035 0.000 0.639 81 A CB -0.578 18.449 19.000 0.045 0.000 0.820 81 A HN 0.695 nan 8.150 nan 0.000 0.451 82 E N -0.265 119.979 120.200 0.073 0.000 2.152 82 E HA -0.124 4.223 4.350 -0.005 0.000 0.192 82 E C 1.936 178.544 176.600 0.013 0.000 0.983 82 E CA 1.173 57.595 56.400 0.036 0.000 0.818 82 E CB -0.089 29.629 29.700 0.030 0.000 0.758 82 E HN 0.658 nan 8.360 nan 0.000 0.467 83 K N 0.547 120.971 120.400 0.040 0.000 2.228 83 K HA -0.006 4.310 4.320 -0.005 0.000 0.202 83 K C 2.100 178.783 176.600 0.140 0.000 1.051 83 K CA 0.602 56.922 56.287 0.056 0.000 0.960 83 K CB 0.041 32.594 32.500 0.089 0.000 0.743 83 K HN 0.122 nan 8.250 nan 0.000 0.458 84 L N 1.483 122.774 121.223 0.113 0.000 2.109 84 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 84 L C 2.618 179.488 176.870 0.000 0.000 1.086 84 L CA 1.087 55.984 54.840 0.095 0.000 0.760 84 L CB -0.278 41.798 42.059 0.029 0.000 0.910 84 L HN 0.144 nan 8.230 nan 0.000 0.437 85 K N 0.389 120.771 120.400 -0.030 0.000 2.059 85 K HA -0.280 4.037 4.320 -0.005 0.000 0.212 85 K C 2.208 178.737 176.600 -0.119 0.000 1.050 85 K CA 2.180 58.418 56.287 -0.082 0.000 0.927 85 K CB -0.058 32.404 32.500 -0.062 0.000 0.714 85 K HN 0.400 nan 8.250 nan 0.000 0.447 86 E N 0.230 120.355 120.200 -0.125 0.000 2.204 86 E HA -0.127 4.219 4.350 -0.005 0.000 0.194 86 E C 0.109 176.517 176.600 -0.321 0.000 0.989 86 E CA 1.071 57.338 56.400 -0.222 0.000 0.824 86 E CB -0.578 28.961 29.700 -0.268 0.000 0.756 86 E HN 0.382 nan 8.360 nan 0.000 0.477 87 Y N 0.382 120.471 120.300 -0.351 0.000 2.377 87 Y HA 0.310 4.858 4.550 -0.004 0.000 0.330 87 Y C 1.099 176.627 175.900 -0.620 0.000 1.108 87 Y CA -0.073 57.675 58.100 -0.586 0.000 1.308 87 Y CB 1.166 38.897 38.460 -1.214 0.000 1.216 87 Y HN 0.101 nan 8.280 nan 0.000 0.518 88 D N 1.829 122.058 120.400 -0.284 0.000 2.403 88 D HA -0.148 4.488 4.640 -0.005 0.000 0.227 88 D C 0.853 177.063 176.300 -0.149 0.000 0.995 88 D CA 1.037 54.934 54.000 -0.172 0.000 0.928 88 D CB -0.158 40.620 40.800 -0.038 0.000 0.887 88 D HN 0.547 nan 8.370 nan 0.000 0.529 89 F N -2.635 117.319 119.950 0.008 0.000 2.706 89 F HA 0.332 4.855 4.527 -0.007 0.000 0.308 89 F C 0.309 176.033 175.800 -0.126 0.000 1.095 89 F CA -0.568 57.397 58.000 -0.058 0.000 1.244 89 F CB -0.289 38.730 39.000 0.032 0.000 1.063 89 F HN -0.301 nan 8.300 nan 0.000 0.582 90 V N 3.785 123.524 119.914 -0.291 0.000 2.276 90 V HA 0.096 4.213 4.120 -0.005 0.000 0.249 90 V C 1.000 176.940 176.094 -0.257 0.000 1.160 90 V CA -0.270 61.919 62.300 -0.184 0.000 1.042 90 V CB 0.193 31.871 31.823 -0.240 0.000 1.224 90 V HN 0.288 nan 8.190 nan 0.000 0.496 91 K N 3.737 123.938 120.400 -0.331 0.000 2.525 91 K HA 0.070 4.387 4.320 -0.005 0.000 0.192 91 K C 0.320 176.741 176.600 -0.298 0.000 1.029 91 K CA 0.346 56.367 56.287 -0.443 0.000 1.029 91 K CB 0.231 32.224 32.500 -0.846 0.000 0.814 91 K HN 0.915 nan 8.250 nan 0.000 0.503 92 E N -0.065 119.993 120.200 -0.237 0.000 2.649 92 E HA 0.202 4.549 4.350 -0.005 0.000 0.308 92 E C -1.803 174.553 176.600 -0.407 0.000 1.017 92 E CA -0.744 55.484 56.400 -0.288 0.000 0.848 92 E CB 0.489 30.089 29.700 -0.167 0.000 1.240 92 E HN -0.117 nan 8.360 nan 0.000 0.421 93 L N 2.957 123.811 121.223 -0.615 0.000 2.356 93 L HA 0.620 4.957 4.340 -0.005 0.000 0.277 93 L C -2.005 174.441 176.870 -0.705 0.000 0.996 93 L CA -0.388 54.162 54.840 -0.483 0.000 0.822 93 L CB 1.173 43.081 42.059 -0.252 0.000 1.256 93 L HN 0.618 nan 8.230 nan 0.000 0.413 94 Y N 4.075 124.377 120.300 0.003 0.000 2.576 94 Y HA 0.596 5.143 4.550 -0.006 0.000 0.346 94 Y C -0.585 175.316 175.900 0.002 0.000 1.018 94 Y CA -1.051 57.055 58.100 0.009 0.000 1.050 94 Y CB 1.699 40.166 38.460 0.010 0.000 1.280 94 Y HN 0.318 nan 8.280 nan 0.000 0.474 95 L N 2.088 123.413 121.223 0.170 0.000 2.292 95 L HA 0.583 4.920 4.340 -0.005 0.000 0.284 95 L C 0.116 177.038 176.870 0.087 0.000 1.065 95 L CA -0.249 54.635 54.840 0.074 0.000 0.806 95 L CB 1.526 43.603 42.059 0.030 0.000 1.175 95 L HN 0.730 nan 8.230 nan 0.000 0.431 96 S N 0.627 116.358 115.700 0.052 0.000 2.704 96 S HA 0.458 4.924 4.470 -0.005 0.000 0.296 96 S C 0.339 174.946 174.600 0.011 0.000 1.138 96 S CA -0.017 58.205 58.200 0.037 0.000 0.875 96 S CB 1.988 65.214 63.200 0.043 0.000 1.151 96 S HN 0.627 nan 8.310 nan 0.000 0.500 97 S N 0.515 116.215 115.700 0.000 0.000 2.578 97 S HA 0.407 4.874 4.470 -0.005 0.000 0.231 97 S C 0.884 175.472 174.600 -0.020 0.000 0.994 97 S CA 0.108 58.301 58.200 -0.010 0.000 0.956 97 S CB -0.254 62.942 63.200 -0.008 0.000 0.870 97 S HN 0.927 nan 8.310 nan 0.000 0.494 98 G N 1.506 110.296 108.800 -0.016 0.000 2.489 98 G HA2 0.282 4.239 3.960 -0.005 0.000 0.271 98 G HA3 0.282 4.239 3.960 -0.005 0.000 0.271 98 G C 0.158 175.023 174.900 -0.058 0.000 1.427 98 G CA -0.058 45.029 45.100 -0.022 0.000 1.057 98 G HN 0.242 nan 8.290 nan 0.000 0.532 99 D N -0.578 119.765 120.400 -0.094 0.000 2.178 99 D HA 0.011 4.647 4.640 -0.005 0.000 0.202 99 D C 0.477 176.471 176.300 -0.511 0.000 0.974 99 D CA 1.102 54.938 54.000 -0.275 0.000 0.841 99 D CB -0.034 40.575 40.800 -0.318 0.000 0.953 99 D HN 0.272 nan 8.370 nan 0.000 0.478 100 H N -0.179 118.889 119.070 -0.003 0.000 2.495 100 H HA 0.234 4.790 4.556 -0.001 0.000 0.348 100 H C 1.341 176.665 175.328 -0.008 0.000 1.113 100 H CA -0.454 55.591 56.048 -0.005 0.000 1.195 100 H CB 2.042 31.806 29.762 0.003 0.000 1.521 100 H HN -0.191 nan 8.280 nan 0.000 0.509 101 M N 1.683 121.323 119.600 0.068 0.000 2.064 101 M HA -0.027 4.450 4.480 -0.005 0.000 0.260 101 M C 1.001 177.330 176.300 0.047 0.000 1.073 101 M CA 1.358 56.672 55.300 0.022 0.000 1.124 101 M CB -0.130 32.446 32.600 -0.040 0.000 1.326 101 M HN 0.478 nan 8.290 nan 0.000 0.410 102 I N 0.518 121.115 120.570 0.045 0.000 2.938 102 I HA -0.025 4.142 4.170 -0.005 0.000 0.285 102 I C 0.432 176.599 176.117 0.083 0.000 1.182 102 I CA 0.172 61.495 61.300 0.037 0.000 1.388 102 I CB 0.576 38.576 38.000 0.001 0.000 1.390 102 I HN 0.285 nan 8.210 nan 0.000 0.600 103 M N 4.878 124.539 119.600 0.101 0.000 2.295 103 M HA 0.404 4.881 4.480 -0.005 0.000 0.219 103 M C -1.687 174.709 176.300 0.160 0.000 0.981 103 M CA -0.346 55.041 55.300 0.145 0.000 1.019 103 M CB 1.127 33.845 32.600 0.197 0.000 2.528 103 M HN 0.623 nan 8.290 nan 0.000 0.445 104 A N 3.693 126.566 122.820 0.088 0.000 2.306 104 A HA 0.749 5.066 4.320 -0.005 0.000 0.314 104 A C -0.624 177.015 177.584 0.093 0.000 1.164 104 A CA -0.516 51.554 52.037 0.056 0.000 0.822 104 A CB 1.091 20.112 19.000 0.036 0.000 1.130 104 A HN 0.566 nan 8.150 nan 0.000 0.496 105 V N 4.805 124.765 119.914 0.078 0.000 2.270 105 V HA 0.223 4.340 4.120 -0.005 0.000 0.263 105 V C -0.065 176.074 176.094 0.075 0.000 1.066 105 V CA 0.170 62.537 62.300 0.111 0.000 0.857 105 V CB -0.354 31.545 31.823 0.126 0.000 1.099 105 V HN 0.701 nan 8.190 nan 0.000 0.476 106 I N 3.158 123.816 120.570 0.146 0.000 2.566 106 I HA 0.406 4.572 4.170 -0.005 0.000 0.303 106 I C -0.673 175.651 176.117 0.345 0.000 0.983 106 I CA -0.479 60.934 61.300 0.188 0.000 1.235 106 I CB 1.775 39.903 38.000 0.213 0.000 1.386 106 I HN 0.455 nan 8.210 nan 0.000 0.494 107 W N 4.931 126.252 121.300 0.034 0.000 2.299 107 W HA 0.638 5.293 4.660 -0.008 0.000 0.319 107 W C 0.043 176.618 176.519 0.094 0.000 1.008 107 W CA -1.133 56.194 57.345 -0.031 0.000 1.384 107 W CB 0.703 29.950 29.460 -0.355 0.000 1.220 107 W HN 0.365 nan 8.180 nan 0.000 0.402 108 A N 3.303 126.314 122.820 0.318 0.000 2.269 108 A HA 0.707 5.024 4.320 -0.005 0.000 0.327 108 A C 0.953 178.702 177.584 0.275 0.000 1.112 108 A CA -0.603 51.574 52.037 0.233 0.000 0.865 108 A CB 1.393 20.425 19.000 0.054 0.000 1.227 108 A HN 0.569 nan 8.150 nan 0.000 0.498 109 K N -0.566 119.912 120.400 0.131 0.000 2.354 109 K HA 0.250 4.566 4.320 -0.005 0.000 0.194 109 K C -0.778 175.814 176.600 -0.012 0.000 1.045 109 K CA 0.603 56.897 56.287 0.012 0.000 1.026 109 K CB 0.212 32.624 32.500 -0.146 0.000 0.866 109 K HN 0.741 nan 8.250 nan 0.000 0.530 110 D N -1.834 118.566 120.400 -0.001 0.000 2.710 110 D HA 0.110 4.746 4.640 -0.005 0.000 0.276 110 D C 0.754 177.046 176.300 -0.014 0.000 1.267 110 D CA -0.378 53.614 54.000 -0.014 0.000 0.772 110 D CB 0.372 41.155 40.800 -0.028 0.000 1.299 110 D HN -0.100 nan 8.370 nan 0.000 0.421 111 G N -0.294 108.496 108.800 -0.016 0.000 2.556 111 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.220 111 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.220 111 G C 1.315 176.200 174.900 -0.026 0.000 1.156 111 G CA 2.321 47.409 45.100 -0.019 0.000 0.766 111 G HN 0.880 nan 8.290 nan 0.000 0.583 112 E N 0.234 120.418 120.200 -0.026 0.000 2.208 112 E HA -0.059 4.288 4.350 -0.005 0.000 0.193 112 E C 1.986 178.562 176.600 -0.039 0.000 0.988 112 E CA 1.591 57.973 56.400 -0.030 0.000 0.828 112 E CB -0.598 29.087 29.700 -0.025 0.000 0.763 112 E HN 0.581 nan 8.360 nan 0.000 0.478 113 D N -0.444 119.933 120.400 -0.037 0.000 2.097 113 D HA -0.053 4.584 4.640 -0.005 0.000 0.197 113 D C 1.970 178.222 176.300 -0.080 0.000 0.984 113 D CA 0.926 54.897 54.000 -0.049 0.000 0.826 113 D CB -0.123 40.664 40.800 -0.022 0.000 0.973 113 D HN 0.347 nan 8.370 nan 0.000 0.460 114 L N 0.209 121.397 121.223 -0.059 0.000 1.971 114 L HA -0.263 4.074 4.340 -0.005 0.000 0.215 114 L C 2.368 179.183 176.870 -0.092 0.000 1.072 114 L CA 1.766 56.560 54.840 -0.075 0.000 0.758 114 L CB -0.537 41.499 42.059 -0.038 0.000 0.889 114 L HN 0.140 nan 8.230 nan 0.000 0.433 115 A N -0.838 121.943 122.820 -0.065 0.000 1.948 115 A HA -0.291 4.026 4.320 -0.005 0.000 0.220 115 A C 2.037 179.577 177.584 -0.073 0.000 1.177 115 A CA 2.049 54.050 52.037 -0.060 0.000 0.636 115 A CB -0.569 18.406 19.000 -0.042 0.000 0.815 115 A HN 0.585 nan 8.150 nan 0.000 0.449 116 E N -0.379 119.773 120.200 -0.080 0.000 2.001 116 E HA -0.161 4.185 4.350 -0.005 0.000 0.195 116 E C 1.903 178.421 176.600 -0.137 0.000 1.002 116 E CA 1.377 57.725 56.400 -0.086 0.000 0.819 116 E CB -0.302 29.354 29.700 -0.072 0.000 0.769 116 E HN 0.652 nan 8.360 nan 0.000 0.454 117 I N 0.884 121.320 120.570 -0.224 0.000 2.113 117 I HA -0.375 3.792 4.170 -0.005 0.000 0.242 117 I C 2.395 178.347 176.117 -0.275 0.000 1.057 117 I CA 1.294 62.357 61.300 -0.395 0.000 1.314 117 I CB -0.439 37.165 38.000 -0.660 0.000 1.022 117 I HN 0.186 nan 8.210 nan 0.000 0.408 118 I N 0.461 120.917 120.570 -0.189 0.000 2.069 118 I HA -0.382 3.784 4.170 -0.005 0.000 0.237 118 I C 2.843 178.900 176.117 -0.099 0.000 1.053 118 I CA 2.307 63.531 61.300 -0.127 0.000 1.311 118 I CB -0.437 37.511 38.000 -0.087 0.000 1.030 118 I HN 0.371 nan 8.210 nan 0.000 0.398 119 S N 0.337 115.988 115.700 -0.080 0.000 2.395 119 S HA -0.079 4.388 4.470 -0.005 0.000 0.225 119 S C 1.804 176.376 174.600 -0.046 0.000 1.027 119 S CA 1.087 59.255 58.200 -0.053 0.000 0.965 119 S CB -0.272 62.903 63.200 -0.041 0.000 0.812 119 S HN 0.368 nan 8.310 nan 0.000 0.482 120 N N 1.127 119.792 118.700 -0.058 0.000 2.402 120 N HA 0.179 4.916 4.740 -0.005 0.000 0.174 120 N C 1.518 177.014 175.510 -0.023 0.000 1.027 120 N CA 0.749 53.782 53.050 -0.029 0.000 0.891 120 N CB -0.016 38.460 38.487 -0.018 0.000 1.016 120 N HN 0.383 nan 8.380 nan 0.000 0.439 121 K N 0.572 120.918 120.400 -0.089 0.000 2.216 121 K HA 0.282 4.598 4.320 -0.005 0.000 0.207 121 K C 2.063 178.550 176.600 -0.189 0.000 1.041 121 K CA 0.266 56.464 56.287 -0.147 0.000 0.966 121 K CB -0.253 32.094 32.500 -0.254 0.000 0.955 121 K HN 0.066 nan 8.250 nan 0.000 0.468 122 I N 1.064 121.537 120.570 -0.162 0.000 2.584 122 I HA -0.065 4.102 4.170 -0.005 0.000 0.255 122 I C 2.225 178.315 176.117 -0.045 0.000 1.145 122 I CA 1.103 62.346 61.300 -0.095 0.000 1.462 122 I CB -0.343 37.626 38.000 -0.052 0.000 1.102 122 I HN 0.201 nan 8.210 nan 0.000 0.433 123 G N 0.917 109.688 108.800 -0.048 0.000 2.471 123 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.219 123 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.219 123 G C 1.419 176.316 174.900 -0.006 0.000 1.125 123 G CA 0.285 45.369 45.100 -0.027 0.000 0.775 123 G HN 0.291 nan 8.290 nan 0.000 0.548 124 K N 0.191 120.593 120.400 0.003 0.000 2.446 124 K HA 0.275 4.592 4.320 -0.005 0.000 0.203 124 K C -0.052 176.577 176.600 0.047 0.000 1.027 124 K CA -0.221 56.081 56.287 0.026 0.000 1.166 124 K CB 0.567 33.090 32.500 0.038 0.000 0.869 124 K HN 0.296 nan 8.250 nan 0.000 0.504 125 I N 2.874 123.471 120.570 0.045 0.000 2.352 125 I HA -0.006 4.160 4.170 -0.005 0.000 0.290 125 I C 0.837 176.982 176.117 0.046 0.000 1.036 125 I CA -0.156 61.184 61.300 0.066 0.000 1.336 125 I CB 0.608 38.656 38.000 0.079 0.000 1.407 125 I HN 0.243 nan 8.210 nan 0.000 0.497 126 E N 4.871 125.099 120.200 0.045 0.000 2.966 126 E HA 0.228 4.574 4.350 -0.005 0.000 0.254 126 E C 1.214 177.832 176.600 0.030 0.000 0.923 126 E CA 0.720 57.141 56.400 0.034 0.000 0.960 126 E CB -0.276 29.444 29.700 0.033 0.000 0.901 126 E HN 1.070 nan 8.360 nan 0.000 0.525 127 G N 0.994 109.808 108.800 0.023 0.000 2.313 127 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.215 127 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.215 127 G C 0.705 175.614 174.900 0.016 0.000 1.023 127 G CA -0.056 45.056 45.100 0.020 0.000 0.626 127 G HN 1.521 nan 8.290 nan 0.000 0.503 128 V N 3.008 122.932 119.914 0.016 0.000 2.485 128 V HA 0.402 4.519 4.120 -0.005 0.000 0.287 128 V C 1.634 177.734 176.094 0.010 0.000 1.022 128 V CA 1.560 63.866 62.300 0.010 0.000 1.067 128 V CB 0.952 32.779 31.823 0.007 0.000 0.967 128 V HN 0.836 nan 8.190 nan 0.000 0.479 129 T N 0.998 115.561 114.554 0.014 0.000 3.085 129 T HA 0.335 4.682 4.350 -0.005 0.000 0.264 129 T C 0.163 174.875 174.700 0.021 0.000 1.019 129 T CA -0.332 61.779 62.100 0.018 0.000 0.910 129 T CB 0.109 68.991 68.868 0.022 0.000 1.059 129 T HN 0.561 nan 8.240 nan 0.000 0.542 130 K N 0.818 121.224 120.400 0.010 0.000 2.633 130 K HA 0.357 4.674 4.320 -0.005 0.000 0.268 130 K C -2.137 174.422 176.600 -0.069 0.000 1.005 130 K CA -0.412 55.873 56.287 -0.003 0.000 0.976 130 K CB 2.080 34.611 32.500 0.051 0.000 1.372 130 K HN 0.029 nan 8.250 nan 0.000 0.420 131 V N 3.244 123.107 119.914 -0.084 0.000 2.435 131 V HA 0.487 4.604 4.120 -0.005 0.000 0.290 131 V C -0.405 175.595 176.094 -0.157 0.000 1.030 131 V CA -0.624 61.601 62.300 -0.125 0.000 0.881 131 V CB 1.387 33.162 31.823 -0.079 0.000 0.983 131 V HN 0.830 nan 8.190 nan 0.000 0.445 132 C N 6.753 125.907 119.300 -0.243 0.000 2.534 132 C HA 0.487 4.943 4.460 -0.005 0.000 0.309 132 C C -2.630 172.291 174.990 -0.115 0.000 1.072 132 C CA -1.215 57.691 59.018 -0.187 0.000 1.441 132 C CB 0.879 28.462 27.740 -0.261 0.000 1.906 132 C HN 0.653 nan 8.230 nan 0.000 0.429 133 P HA 0.537 nan 4.420 nan 0.000 0.294 133 P C -0.867 176.430 177.300 -0.005 0.000 1.294 133 P CA 0.125 63.209 63.100 -0.027 0.000 0.827 133 P CB 1.516 33.201 31.700 -0.024 0.000 0.992 134 A N 4.716 127.543 122.820 0.012 0.000 2.340 134 A HA 0.573 4.890 4.320 -0.005 0.000 0.297 134 A C -0.133 177.468 177.584 0.028 0.000 1.195 134 A CA -0.769 51.280 52.037 0.021 0.000 0.769 134 A CB 0.128 19.145 19.000 0.029 0.000 1.163 134 A HN 0.447 nan 8.150 nan 0.000 0.472 135 I N 2.819 123.402 120.570 0.022 0.000 2.441 135 I HA 0.179 4.346 4.170 -0.005 0.000 0.287 135 I C 0.156 176.287 176.117 0.024 0.000 1.049 135 I CA -0.213 61.102 61.300 0.025 0.000 1.381 135 I CB 1.164 39.173 38.000 0.015 0.000 1.409 135 I HN 0.513 nan 8.210 nan 0.000 0.523 136 I N 6.753 127.341 120.570 0.030 0.000 2.581 136 I HA -0.041 4.126 4.170 -0.005 0.000 0.285 136 I C 1.154 177.276 176.117 0.010 0.000 1.129 136 I CA 0.227 61.542 61.300 0.024 0.000 1.397 136 I CB 0.600 38.620 38.000 0.033 0.000 1.399 136 I HN 0.629 nan 8.210 nan 0.000 0.537 137 L N 6.218 127.445 121.223 0.007 0.000 2.013 137 L HA 0.033 4.370 4.340 -0.005 0.000 0.204 137 L C 0.613 177.480 176.870 -0.004 0.000 1.081 137 L CA 0.983 55.823 54.840 0.000 0.000 0.751 137 L CB -0.425 41.634 42.059 0.001 0.000 0.901 137 L HN 0.607 nan 8.230 nan 0.000 0.440 138 E N 0.446 120.645 120.200 -0.000 0.000 2.317 138 E HA 0.398 4.745 4.350 -0.005 0.000 0.270 138 E C -1.234 175.368 176.600 0.004 0.000 0.885 138 E CA -0.967 55.431 56.400 -0.003 0.000 0.760 138 E CB 2.381 32.078 29.700 -0.004 0.000 1.227 138 E HN -0.079 nan 8.360 nan 0.000 0.434 139 K N 2.156 122.558 120.400 0.003 0.000 2.258 139 K HA 0.231 4.547 4.320 -0.005 0.000 0.284 139 K C -0.344 176.263 176.600 0.011 0.000 1.051 139 K CA -0.173 56.122 56.287 0.013 0.000 0.923 139 K CB 0.603 33.112 32.500 0.015 0.000 1.046 139 K HN 0.673 nan 8.250 nan 0.000 0.474 140 L N 2.837 124.068 121.223 0.014 0.000 2.701 140 L HA 0.347 4.683 4.340 -0.005 0.000 0.238 140 L C 0.621 177.499 176.870 0.014 0.000 1.106 140 L CA -0.094 54.753 54.840 0.011 0.000 0.898 140 L CB 0.207 42.271 42.059 0.009 0.000 1.188 140 L HN 0.623 nan 8.230 nan 0.000 0.508 141 K N 0.000 120.411 120.400 0.018 0.000 2.780 141 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 141 K CA 0.000 56.299 56.287 0.020 0.000 0.838 141 K CB 0.000 32.509 32.500 0.016 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543