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 1j3m_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRKTLKATL AEARAQVEAA LKEEGFGILT EIDVAATLKA KLGLEKPPYL DATA SEQUENCE ILGACNPNLA ARALEALPEI GLLLPCNVVL REAEEGVEVL IQDPKEMFRV DATA SEQUENCE LPEATQRALA PVAEEARTRL SRALSRL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.054 3.960 0.157 0.000 0.244 3 G C 0.000 174.875 174.900 -0.042 0.000 0.946 3 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 4 M N 1.922 121.490 119.600 -0.052 0.000 2.066 4 M HA 0.637 5.211 4.480 0.157 0.000 0.340 4 M C -0.646 175.620 176.300 -0.058 0.000 1.053 4 M CA -0.122 55.143 55.300 -0.058 0.000 0.983 4 M CB 1.804 34.358 32.600 -0.076 0.000 1.520 4 M HN 0.135 nan 8.290 nan 0.000 0.428 5 R N 2.326 122.796 120.500 -0.050 0.000 2.584 5 R HA 0.602 5.036 4.340 0.157 0.000 0.276 5 R C -1.344 174.929 176.300 -0.045 0.000 1.046 5 R CA -0.900 55.171 56.100 -0.048 0.000 0.906 5 R CB 3.062 33.339 30.300 -0.039 0.000 1.215 5 R HN 0.506 nan 8.270 nan 0.000 0.449 6 K N 1.358 121.730 120.400 -0.047 0.000 2.543 6 K HA 0.350 4.764 4.320 0.157 0.000 0.255 6 K C -1.493 175.082 176.600 -0.041 0.000 0.934 6 K CA -0.480 55.783 56.287 -0.041 0.000 0.810 6 K CB 2.398 34.873 32.500 -0.041 0.000 1.315 6 K HN 0.502 nan 8.250 nan 0.000 0.433 7 T N 4.333 118.867 114.554 -0.034 0.000 2.767 7 T HA 0.417 4.861 4.350 0.157 0.000 0.284 7 T C -0.284 174.399 174.700 -0.029 0.000 0.973 7 T CA -0.572 61.508 62.100 -0.032 0.000 0.996 7 T CB 0.358 69.210 68.868 -0.026 0.000 0.927 7 T HN 0.330 nan 8.240 nan 0.000 0.456 8 L N 3.031 124.236 121.223 -0.030 0.000 2.325 8 L HA 0.515 4.949 4.340 0.157 0.000 0.278 8 L C 0.402 177.259 176.870 -0.021 0.000 1.023 8 L CA -1.038 53.787 54.840 -0.026 0.000 0.811 8 L CB 1.223 43.265 42.059 -0.028 0.000 1.249 8 L HN 0.428 nan 8.230 nan 0.000 0.431 9 K N 2.813 123.202 120.400 -0.017 0.000 2.184 9 K HA 0.642 5.056 4.320 0.157 0.000 0.259 9 K C -0.570 176.022 176.600 -0.013 0.000 1.119 9 K CA -0.081 56.198 56.287 -0.014 0.000 0.991 9 K CB 0.715 33.208 32.500 -0.011 0.000 1.522 9 K HN 0.682 nan 8.250 nan 0.000 0.405 10 A N 1.096 123.907 122.820 -0.014 0.000 2.608 10 A HA 0.471 4.885 4.320 0.157 0.000 0.292 10 A C -0.208 177.368 177.584 -0.013 0.000 1.066 10 A CA -0.951 51.078 52.037 -0.014 0.000 0.676 10 A CB 0.858 19.848 19.000 -0.016 0.000 1.277 10 A HN 0.485 nan 8.150 nan 0.000 0.413 11 T N -0.632 113.916 114.554 -0.011 0.000 2.754 11 T HA 0.407 4.851 4.350 0.157 0.000 0.286 11 T C 1.265 175.958 174.700 -0.012 0.000 0.997 11 T CA 0.240 62.334 62.100 -0.009 0.000 0.982 11 T CB 0.321 69.186 68.868 -0.006 0.000 1.027 11 T HN 1.244 nan 8.240 nan 0.000 0.529 12 L N 1.267 122.483 121.223 -0.011 0.000 1.989 12 L HA 0.037 4.471 4.340 0.157 0.000 0.211 12 L C 2.810 179.673 176.870 -0.012 0.000 1.071 12 L CA 2.533 57.365 54.840 -0.014 0.000 0.749 12 L CB -1.538 40.517 42.059 -0.008 0.000 0.890 12 L HN 0.930 nan 8.230 nan 0.000 0.431 13 A N -1.206 121.610 122.820 -0.007 0.000 1.930 13 A HA -0.197 4.217 4.320 0.157 0.000 0.217 13 A C 2.142 179.721 177.584 -0.007 0.000 1.175 13 A CA 1.652 53.686 52.037 -0.005 0.000 0.627 13 A CB -0.575 18.423 19.000 -0.002 0.000 0.815 13 A HN 0.621 nan 8.150 nan 0.000 0.443 14 E N -0.167 120.028 120.200 -0.008 0.000 2.031 14 E HA -0.137 4.307 4.350 0.157 0.000 0.193 14 E C 2.413 179.005 176.600 -0.013 0.000 0.994 14 E CA 0.975 57.369 56.400 -0.009 0.000 0.800 14 E CB -0.337 29.357 29.700 -0.010 0.000 0.752 14 E HN 0.596 nan 8.360 nan 0.000 0.447 15 A N 1.814 124.623 122.820 -0.018 0.000 1.892 15 A HA -0.259 4.155 4.320 0.157 0.000 0.218 15 A C 2.144 179.714 177.584 -0.024 0.000 1.188 15 A CA 1.667 53.690 52.037 -0.024 0.000 0.631 15 A CB -0.580 18.401 19.000 -0.032 0.000 0.822 15 A HN 0.080 nan 8.150 nan 0.000 0.447 16 R N -0.563 119.925 120.500 -0.021 0.000 2.081 16 R HA -0.136 4.298 4.340 0.157 0.000 0.235 16 R C 2.374 178.668 176.300 -0.011 0.000 1.131 16 R CA 1.504 57.594 56.100 -0.017 0.000 0.960 16 R CB -0.443 29.850 30.300 -0.012 0.000 0.856 16 R HN 0.489 nan 8.270 nan 0.000 0.436 17 A N 0.753 123.568 122.820 -0.008 0.000 1.902 17 A HA -0.200 4.214 4.320 0.157 0.000 0.217 17 A C 2.064 179.645 177.584 -0.005 0.000 1.181 17 A CA 1.305 53.339 52.037 -0.004 0.000 0.623 17 A CB -0.381 18.617 19.000 -0.003 0.000 0.818 17 A HN 0.463 nan 8.150 nan 0.000 0.443 18 Q N -0.457 119.337 119.800 -0.010 0.000 2.084 18 Q HA -0.107 4.328 4.340 0.157 0.000 0.202 18 Q C 2.144 178.135 176.000 -0.014 0.000 0.978 18 Q CA 1.597 57.393 55.803 -0.011 0.000 0.844 18 Q CB -0.416 28.313 28.738 -0.015 0.000 0.898 18 Q HN 0.483 nan 8.270 nan 0.000 0.426 19 V N 1.274 121.177 119.914 -0.020 0.000 2.255 19 V HA -0.325 3.890 4.120 0.157 0.000 0.247 19 V C 2.197 178.284 176.094 -0.011 0.000 1.051 19 V CA 2.297 64.582 62.300 -0.024 0.000 1.018 19 V CB -0.646 31.157 31.823 -0.033 0.000 0.641 19 V HN 0.427 nan 8.190 nan 0.000 0.445 20 E N -0.049 120.150 120.200 -0.002 0.000 2.097 20 E HA -0.265 4.179 4.350 0.157 0.000 0.196 20 E C 2.178 178.788 176.600 0.016 0.000 1.000 20 E CA 1.585 57.992 56.400 0.012 0.000 0.804 20 E CB -0.258 29.449 29.700 0.012 0.000 0.740 20 E HN 0.589 nan 8.360 nan 0.000 0.454 21 A N 0.829 123.654 122.820 0.008 0.000 1.897 21 A HA 0.007 4.422 4.320 0.157 0.000 0.215 21 A C 2.367 179.959 177.584 0.013 0.000 1.181 21 A CA 1.520 53.563 52.037 0.011 0.000 0.620 21 A CB -0.692 18.311 19.000 0.006 0.000 0.821 21 A HN 0.401 nan 8.150 nan 0.000 0.443 22 A N -0.096 122.726 122.820 0.003 0.000 1.902 22 A HA -0.056 4.359 4.320 0.157 0.000 0.217 22 A C 2.170 179.760 177.584 0.011 0.000 1.181 22 A CA 1.496 53.532 52.037 -0.001 0.000 0.623 22 A CB -0.649 18.341 19.000 -0.018 0.000 0.818 22 A HN 0.464 nan 8.150 nan 0.000 0.443 23 L N -0.687 120.543 121.223 0.013 0.000 2.012 23 L HA -0.229 4.205 4.340 0.157 0.000 0.210 23 L C 2.662 179.604 176.870 0.120 0.000 1.073 23 L CA 2.068 56.940 54.840 0.054 0.000 0.748 23 L CB -0.404 41.690 42.059 0.057 0.000 0.891 23 L HN 0.471 nan 8.230 nan 0.000 0.431 24 K N 0.428 120.877 120.400 0.082 0.000 2.097 24 K HA -0.199 4.215 4.320 0.157 0.000 0.206 24 K C 1.848 178.487 176.600 0.065 0.000 1.049 24 K CA 1.342 57.674 56.287 0.074 0.000 0.933 24 K CB 0.029 32.556 32.500 0.045 0.000 0.717 24 K HN 0.332 nan 8.250 nan 0.000 0.442 25 E N 0.113 120.345 120.200 0.052 0.000 2.267 25 E HA -0.164 4.280 4.350 0.157 0.000 0.197 25 E C 0.953 177.591 176.600 0.063 0.000 0.998 25 E CA 0.794 57.221 56.400 0.044 0.000 0.830 25 E CB 0.165 29.883 29.700 0.029 0.000 0.751 25 E HN 0.305 nan 8.360 nan 0.000 0.491 26 E N -0.967 119.297 120.200 0.105 0.000 2.538 26 E HA 0.109 4.553 4.350 0.157 0.000 0.207 26 E C 0.832 177.572 176.600 0.232 0.000 1.002 26 E CA 0.356 56.848 56.400 0.155 0.000 0.952 26 E CB 1.401 31.188 29.700 0.145 0.000 1.031 26 E HN 0.327 nan 8.360 nan 0.000 0.476 27 G N 1.179 110.071 108.800 0.153 0.000 2.159 27 G HA2 -0.252 3.802 3.960 0.157 0.000 0.227 27 G HA3 -0.252 3.802 3.960 0.157 0.000 0.227 27 G C -0.085 174.778 174.900 -0.062 0.000 0.986 27 G CA -0.413 44.706 45.100 0.032 0.000 0.651 27 G HN 0.188 nan 8.290 nan 0.000 0.523 28 F N 1.510 121.459 119.950 -0.001 0.000 2.411 28 F HA 0.613 5.141 4.527 0.001 0.000 0.352 28 F C 1.032 176.831 175.800 -0.000 0.000 1.123 28 F CA 0.066 58.066 58.000 -0.000 0.000 1.044 28 F CB 1.871 40.868 39.000 -0.004 0.000 1.135 28 F HN 0.212 nan 8.300 nan 0.000 0.461 29 G N 3.860 112.721 108.800 0.102 0.000 2.461 29 G HA2 0.580 4.634 3.960 0.157 0.000 0.329 29 G HA3 0.580 4.634 3.960 0.157 0.000 0.329 29 G C -0.820 174.133 174.900 0.090 0.000 1.170 29 G CA -0.715 44.429 45.100 0.073 0.000 0.935 29 G HN 0.432 nan 8.290 nan 0.000 0.492 30 I N 1.720 122.328 120.570 0.065 0.000 2.325 30 I HA 0.172 4.436 4.170 0.157 0.000 0.291 30 I C 0.232 176.375 176.117 0.043 0.000 1.019 30 I CA -0.352 60.983 61.300 0.057 0.000 1.302 30 I CB 1.533 39.557 38.000 0.041 0.000 1.401 30 I HN 0.261 nan 8.210 nan 0.000 0.485 31 L N 4.957 126.206 121.223 0.045 0.000 2.425 31 L HA 0.121 4.555 4.340 0.157 0.000 0.215 31 L C 1.130 178.018 176.870 0.030 0.000 1.065 31 L CA 1.114 55.974 54.840 0.033 0.000 0.842 31 L CB -0.163 41.917 42.059 0.034 0.000 1.033 31 L HN 0.770 nan 8.230 nan 0.000 0.474 32 T N -3.159 111.415 114.554 0.034 0.000 2.883 32 T HA 0.698 5.142 4.350 0.157 0.000 0.296 32 T C -0.771 173.948 174.700 0.031 0.000 1.117 32 T CA -0.736 61.382 62.100 0.031 0.000 1.006 32 T CB 2.879 71.767 68.868 0.033 0.000 1.191 32 T HN 0.033 nan 8.240 nan 0.000 0.508 33 E N 0.579 120.797 120.200 0.030 0.000 2.321 33 E HA 0.581 5.025 4.350 0.157 0.000 0.281 33 E C -1.776 174.844 176.600 0.034 0.000 0.910 33 E CA -0.833 55.586 56.400 0.031 0.000 0.770 33 E CB 1.805 31.520 29.700 0.026 0.000 1.225 33 E HN 0.722 nan 8.360 nan 0.000 0.417 34 I N 3.086 123.682 120.570 0.044 0.000 2.418 34 I HA 0.222 4.486 4.170 0.157 0.000 0.287 34 I C -0.767 175.388 176.117 0.063 0.000 1.008 34 I CA -0.901 60.428 61.300 0.048 0.000 1.104 34 I CB 1.728 39.759 38.000 0.052 0.000 1.264 34 I HN 0.464 nan 8.210 nan 0.000 0.438 35 D N 6.115 126.546 120.400 0.052 0.000 2.352 35 D HA 0.134 4.868 4.640 0.157 0.000 0.245 35 D C 0.744 177.082 176.300 0.063 0.000 1.224 35 D CA -0.002 54.035 54.000 0.063 0.000 0.879 35 D CB 1.621 42.447 40.800 0.043 0.000 1.057 35 D HN 0.244 nan 8.370 nan 0.000 0.491 36 V N 4.428 124.402 119.914 0.100 0.000 2.379 36 V HA -0.160 4.055 4.120 0.157 0.000 0.245 36 V C 2.407 178.501 176.094 -0.000 0.000 1.044 36 V CA 1.848 64.167 62.300 0.032 0.000 1.036 36 V CB -0.584 31.222 31.823 -0.028 0.000 0.664 36 V HN 0.684 nan 8.190 nan 0.000 0.453 37 A N 0.279 123.123 122.820 0.040 0.000 1.865 37 A HA -0.159 4.255 4.320 0.157 0.000 0.217 37 A C 2.423 180.016 177.584 0.014 0.000 1.191 37 A CA 2.232 54.283 52.037 0.023 0.000 0.623 37 A CB -0.893 18.137 19.000 0.049 0.000 0.826 37 A HN 0.563 nan 8.150 nan 0.000 0.444 38 A N -0.714 122.119 122.820 0.022 0.000 1.933 38 A HA -0.093 4.321 4.320 0.157 0.000 0.218 38 A C 2.436 180.024 177.584 0.007 0.000 1.175 38 A CA 2.532 54.578 52.037 0.015 0.000 0.628 38 A CB -1.214 17.797 19.000 0.018 0.000 0.814 38 A HN 0.806 nan 8.150 nan 0.000 0.444 39 T N -1.918 112.639 114.554 0.006 0.000 3.014 39 T HA 0.062 4.507 4.350 0.157 0.000 0.263 39 T C 1.780 176.474 174.700 -0.009 0.000 1.078 39 T CA 1.086 63.186 62.100 -0.000 0.000 1.135 39 T CB -0.466 68.403 68.868 0.001 0.000 0.895 39 T HN 0.304 nan 8.240 nan 0.000 0.480 40 L N 0.392 121.604 121.223 -0.018 0.000 2.141 40 L HA 0.063 4.497 4.340 0.157 0.000 0.209 40 L C 2.991 179.852 176.870 -0.016 0.000 1.094 40 L CA 1.307 56.132 54.840 -0.025 0.000 0.763 40 L CB -0.535 41.498 42.059 -0.042 0.000 0.908 40 L HN 0.295 nan 8.230 nan 0.000 0.437 41 K N 0.772 121.167 120.400 -0.009 0.000 2.001 41 K HA -0.170 4.244 4.320 0.157 0.000 0.208 41 K C 2.221 178.819 176.600 -0.004 0.000 1.048 41 K CA 1.381 57.665 56.287 -0.005 0.000 0.932 41 K CB -0.100 32.400 32.500 -0.000 0.000 0.715 41 K HN 0.225 nan 8.250 nan 0.000 0.437 42 A N 1.648 124.466 122.820 -0.002 0.000 1.908 42 A HA -0.167 4.247 4.320 0.157 0.000 0.218 42 A C 1.940 179.522 177.584 -0.003 0.000 1.181 42 A CA 1.625 53.662 52.037 -0.001 0.000 0.627 42 A CB -0.259 18.742 19.000 0.001 0.000 0.818 42 A HN 0.232 nan 8.150 nan 0.000 0.445 43 K N -0.964 119.433 120.400 -0.005 0.000 2.166 43 K HA 0.255 4.669 4.320 0.157 0.000 0.201 43 K C 1.546 178.141 176.600 -0.008 0.000 1.052 43 K CA 0.770 57.053 56.287 -0.006 0.000 0.969 43 K CB -0.138 32.358 32.500 -0.008 0.000 0.761 43 K HN 0.515 nan 8.250 nan 0.000 0.459 44 L N -0.823 120.394 121.223 -0.010 0.000 2.701 44 L HA 0.220 4.654 4.340 0.157 0.000 0.238 44 L C 0.853 177.718 176.870 -0.009 0.000 1.106 44 L CA 0.354 55.187 54.840 -0.011 0.000 0.898 44 L CB 0.424 42.474 42.059 -0.016 0.000 1.188 44 L HN 0.341 nan 8.230 nan 0.000 0.508 45 G N 1.279 110.075 108.800 -0.008 0.000 2.143 45 G HA2 -0.256 3.798 3.960 0.157 0.000 0.248 45 G HA3 -0.256 3.798 3.960 0.157 0.000 0.248 45 G C 0.160 175.056 174.900 -0.007 0.000 0.991 45 G CA -0.047 45.050 45.100 -0.006 0.000 0.689 45 G HN 0.190 nan 8.290 nan 0.000 0.522 46 L N -0.343 120.874 121.223 -0.010 0.000 2.375 46 L HA 0.642 5.076 4.340 0.157 0.000 0.271 46 L C 0.475 177.340 176.870 -0.008 0.000 1.107 46 L CA -0.550 54.284 54.840 -0.011 0.000 0.806 46 L CB 1.303 43.351 42.059 -0.018 0.000 1.146 46 L HN 0.123 nan 8.230 nan 0.000 0.447 47 E N 2.124 122.320 120.200 -0.006 0.000 2.102 47 E HA 0.364 4.808 4.350 0.157 0.000 0.263 47 E C -1.159 175.440 176.600 -0.001 0.000 0.894 47 E CA -0.423 55.977 56.400 -0.001 0.000 0.746 47 E CB 1.316 31.017 29.700 0.001 0.000 1.129 47 E HN 0.249 nan 8.360 nan 0.000 0.416 48 K N 2.663 123.064 120.400 0.002 0.000 2.395 48 K HA 0.526 4.940 4.320 0.157 0.000 0.247 48 K C -2.443 174.173 176.600 0.027 0.000 0.973 48 K CA -2.127 54.164 56.287 0.007 0.000 0.828 48 K CB 1.184 33.677 32.500 -0.012 0.000 1.272 48 K HN 0.286 nan 8.250 nan 0.000 0.439 49 P HA 0.252 nan 4.420 nan 0.000 0.274 49 P C -2.577 174.773 177.300 0.084 0.000 1.246 49 P CA -1.290 61.842 63.100 0.053 0.000 0.795 49 P CB -0.276 31.457 31.700 0.054 0.000 1.006 50 P HA 0.009 nan 4.420 nan 0.000 0.261 50 P C -1.066 176.318 177.300 0.139 0.000 1.173 50 P CA 0.950 64.098 63.100 0.079 0.000 0.760 50 P CB -0.150 31.573 31.700 0.037 0.000 0.783 51 Y N 2.972 123.271 120.300 -0.002 0.000 2.299 51 Y HA 0.376 5.019 4.550 0.155 0.000 0.318 51 Y C -1.458 174.441 175.900 -0.002 0.000 1.205 51 Y CA -0.662 57.437 58.100 -0.003 0.000 1.106 51 Y CB 0.993 39.452 38.460 -0.002 0.000 1.246 51 Y HN 0.129 nan 8.280 nan 0.000 0.415 52 L N 6.661 127.907 121.223 0.037 0.000 2.342 52 L HA 0.677 5.111 4.340 0.157 0.000 0.271 52 L C -0.841 176.058 176.870 0.049 0.000 1.008 52 L CA -1.107 53.776 54.840 0.071 0.000 0.818 52 L CB 2.379 44.442 42.059 0.006 0.000 1.296 52 L HN 0.527 nan 8.230 nan 0.000 0.427 53 I N 3.171 123.797 120.570 0.094 0.000 2.418 53 I HA 0.334 4.598 4.170 0.157 0.000 0.287 53 I C -1.054 175.088 176.117 0.042 0.000 1.008 53 I CA -0.633 60.709 61.300 0.070 0.000 1.104 53 I CB 1.879 39.949 38.000 0.116 0.000 1.264 53 I HN 0.188 nan 8.210 nan 0.000 0.438 54 L N 5.119 126.354 121.223 0.020 0.000 2.325 54 L HA 0.636 5.070 4.340 0.157 0.000 0.278 54 L C 0.522 177.410 176.870 0.031 0.000 1.023 54 L CA -0.515 54.339 54.840 0.022 0.000 0.811 54 L CB 1.548 43.612 42.059 0.009 0.000 1.249 54 L HN 0.625 nan 8.230 nan 0.000 0.431 55 G N 1.733 110.558 108.800 0.042 0.000 2.468 55 G HA2 0.666 4.720 3.960 0.157 0.000 0.320 55 G HA3 0.666 4.720 3.960 0.157 0.000 0.320 55 G C -0.686 174.258 174.900 0.074 0.000 1.137 55 G CA -0.168 44.964 45.100 0.054 0.000 0.984 55 G HN 0.787 nan 8.290 nan 0.000 0.462 56 A N 1.319 124.201 122.820 0.103 0.000 2.337 56 A HA 0.806 5.220 4.320 0.157 0.000 0.331 56 A C -0.561 177.193 177.584 0.285 0.000 1.137 56 A CA -0.727 51.417 52.037 0.178 0.000 0.807 56 A CB 1.736 20.844 19.000 0.180 0.000 1.250 56 A HN 1.293 nan 8.150 nan 0.000 0.468 57 C N 1.309 120.769 119.300 0.267 0.000 2.811 57 C HA 0.602 5.157 4.460 0.157 0.000 0.352 57 C C -0.652 174.153 174.990 -0.307 0.000 1.098 57 C CA -0.749 58.308 59.018 0.066 0.000 1.295 57 C CB 0.442 28.195 27.740 0.021 0.000 1.758 57 C HN 1.027 nan 8.230 nan 0.000 0.488 58 N N 4.668 122.872 118.700 -0.827 0.000 2.420 58 N HA 0.408 5.243 4.740 0.157 0.000 0.249 58 N C -1.751 173.556 175.510 -0.338 0.000 1.033 58 N CA -1.223 51.364 53.050 -0.771 0.000 0.944 58 N CB 1.517 39.324 38.487 -1.135 0.000 1.113 58 N HN 0.438 nan 8.380 nan 0.000 0.502 59 P HA -0.184 nan 4.420 nan 0.000 0.216 59 P C 0.888 178.131 177.300 -0.095 0.000 1.150 59 P CA 0.859 63.891 63.100 -0.114 0.000 0.837 59 P CB 0.175 31.826 31.700 -0.082 0.000 0.786 60 N N -0.320 118.316 118.700 -0.107 0.000 2.106 60 N HA -0.105 4.729 4.740 0.157 0.000 0.188 60 N C 1.657 177.133 175.510 -0.057 0.000 1.029 60 N CA 1.188 54.195 53.050 -0.070 0.000 0.848 60 N CB -0.447 38.002 38.487 -0.064 0.000 1.007 60 N HN 0.111 nan 8.380 nan 0.000 0.423 61 L N 0.742 121.917 121.223 -0.080 0.000 2.093 61 L HA -0.060 4.374 4.340 0.157 0.000 0.208 61 L C 2.677 179.548 176.870 0.001 0.000 1.085 61 L CA 1.005 55.827 54.840 -0.029 0.000 0.755 61 L CB -0.482 41.557 42.059 -0.032 0.000 0.904 61 L HN 0.138 nan 8.230 nan 0.000 0.435 62 A N 0.260 123.063 122.820 -0.028 0.000 1.883 62 A HA -0.208 4.207 4.320 0.157 0.000 0.217 62 A C 2.533 180.118 177.584 0.002 0.000 1.186 62 A CA 1.880 53.921 52.037 0.006 0.000 0.624 62 A CB -0.750 18.242 19.000 -0.012 0.000 0.822 62 A HN 0.397 nan 8.150 nan 0.000 0.444 63 A N -0.756 122.054 122.820 -0.016 0.000 1.933 63 A HA -0.148 4.267 4.320 0.157 0.000 0.218 63 A C 2.279 179.858 177.584 -0.009 0.000 1.175 63 A CA 1.480 53.509 52.037 -0.014 0.000 0.628 63 A CB -0.467 18.521 19.000 -0.020 0.000 0.814 63 A HN 0.503 nan 8.150 nan 0.000 0.444 64 R N -0.749 119.748 120.500 -0.006 0.000 2.081 64 R HA -0.094 4.341 4.340 0.157 0.000 0.235 64 R C 2.509 178.807 176.300 -0.002 0.000 1.131 64 R CA 1.228 57.327 56.100 -0.001 0.000 0.960 64 R CB -0.423 29.881 30.300 0.007 0.000 0.856 64 R HN 0.524 nan 8.270 nan 0.000 0.436 65 A N 1.001 123.827 122.820 0.009 0.000 1.877 65 A HA -0.144 4.271 4.320 0.157 0.000 0.216 65 A C 2.001 179.561 177.584 -0.039 0.000 1.186 65 A CA 1.037 53.067 52.037 -0.012 0.000 0.620 65 A CB -0.384 18.635 19.000 0.032 0.000 0.822 65 A HN 0.121 nan 8.150 nan 0.000 0.443 66 L N -0.078 121.133 121.223 -0.020 0.000 2.141 66 L HA -0.104 4.331 4.340 0.157 0.000 0.209 66 L C 2.323 179.178 176.870 -0.025 0.000 1.094 66 L CA 2.026 56.852 54.840 -0.023 0.000 0.763 66 L CB -1.268 40.785 42.059 -0.010 0.000 0.908 66 L HN 0.631 nan 8.230 nan 0.000 0.437 67 E N -0.431 119.757 120.200 -0.021 0.000 2.051 67 E HA -0.209 4.235 4.350 0.157 0.000 0.192 67 E C 2.182 178.767 176.600 -0.025 0.000 0.991 67 E CA 1.220 57.608 56.400 -0.020 0.000 0.799 67 E CB 0.140 29.831 29.700 -0.015 0.000 0.748 67 E HN 0.419 nan 8.360 nan 0.000 0.449 68 A N 0.527 123.328 122.820 -0.031 0.000 1.933 68 A HA -0.083 4.331 4.320 0.157 0.000 0.218 68 A C 1.218 178.771 177.584 -0.051 0.000 1.175 68 A CA 0.957 52.970 52.037 -0.039 0.000 0.628 68 A CB 0.037 19.010 19.000 -0.045 0.000 0.814 68 A HN 0.284 nan 8.150 nan 0.000 0.444 69 L N -1.255 119.930 121.223 -0.064 0.000 2.595 69 L HA 0.414 4.848 4.340 0.157 0.000 0.259 69 L C -2.477 174.355 176.870 -0.063 0.000 1.033 69 L CA -1.305 53.491 54.840 -0.074 0.000 0.901 69 L CB 1.796 43.784 42.059 -0.118 0.000 1.151 69 L HN -0.091 nan 8.230 nan 0.000 0.453 70 P HA -0.130 nan 4.420 nan 0.000 0.218 70 P C 0.490 177.774 177.300 -0.028 0.000 1.148 70 P CA 1.164 64.246 63.100 -0.030 0.000 0.822 70 P CB 0.351 32.038 31.700 -0.022 0.000 0.784 71 E N -1.128 119.052 120.200 -0.033 0.000 2.516 71 E HA -0.066 4.378 4.350 0.157 0.000 0.199 71 E C 1.535 178.117 176.600 -0.030 0.000 1.069 71 E CA 0.206 56.590 56.400 -0.027 0.000 0.876 71 E CB -1.010 28.674 29.700 -0.026 0.000 0.843 71 E HN 0.252 nan 8.360 nan 0.000 0.530 72 I N 0.380 120.920 120.570 -0.050 0.000 3.001 72 I HA -0.005 4.259 4.170 0.157 0.000 0.268 72 I C 1.936 178.057 176.117 0.006 0.000 1.267 72 I CA 0.545 61.809 61.300 -0.061 0.000 1.472 72 I CB -0.147 37.770 38.000 -0.139 0.000 1.089 72 I HN 0.161 nan 8.210 nan 0.000 0.468 73 G N 0.390 109.195 108.800 0.009 0.000 2.479 73 G HA2 -0.219 3.835 3.960 0.157 0.000 0.220 73 G HA3 -0.219 3.835 3.960 0.157 0.000 0.220 73 G C 1.591 176.514 174.900 0.038 0.000 1.115 73 G CA 0.626 45.742 45.100 0.027 0.000 0.757 73 G HN 0.447 nan 8.290 nan 0.000 0.560 74 L N -0.469 120.773 121.223 0.031 0.000 2.265 74 L HA 0.093 4.527 4.340 0.157 0.000 0.215 74 L C 1.754 178.661 176.870 0.062 0.000 1.117 74 L CA 0.573 55.435 54.840 0.038 0.000 0.782 74 L CB -0.081 41.995 42.059 0.027 0.000 0.914 74 L HN 0.217 nan 8.230 nan 0.000 0.441 75 L N -0.247 121.030 121.223 0.091 0.000 3.066 75 L HA 0.313 4.747 4.340 0.157 0.000 0.265 75 L C -0.209 176.753 176.870 0.154 0.000 1.232 75 L CA -0.170 54.753 54.840 0.138 0.000 1.031 75 L CB 0.206 42.404 42.059 0.233 0.000 1.379 75 L HN 0.084 nan 8.230 nan 0.000 0.563 76 L N 0.307 121.598 121.223 0.113 0.000 2.319 76 L HA 0.630 5.065 4.340 0.157 0.000 0.267 76 L C -2.012 174.905 176.870 0.078 0.000 1.011 76 L CA -1.708 53.197 54.840 0.108 0.000 0.818 76 L CB 1.733 43.853 42.059 0.101 0.000 1.316 76 L HN -0.092 nan 8.230 nan 0.000 0.432 77 P HA 0.142 nan 4.420 nan 0.000 0.306 77 P C -0.944 176.414 177.300 0.096 0.000 1.309 77 P CA -0.688 62.469 63.100 0.095 0.000 0.759 77 P CB 0.787 32.539 31.700 0.086 0.000 1.314 78 C N 0.967 120.338 119.300 0.119 0.000 2.555 78 C HA 0.198 4.752 4.460 0.157 0.000 0.385 78 C C 0.505 175.514 174.990 0.031 0.000 1.296 78 C CA -0.375 58.683 59.018 0.065 0.000 1.757 78 C CB -2.591 25.190 27.740 0.069 0.000 2.445 78 C HN 0.370 nan 8.230 nan 0.000 0.571 79 N N 3.431 122.139 118.700 0.012 0.000 2.530 79 N HA 0.434 5.268 4.740 0.157 0.000 0.273 79 N C -0.996 174.500 175.510 -0.023 0.000 1.173 79 N CA -0.378 52.677 53.050 0.009 0.000 0.967 79 N CB 1.113 39.613 38.487 0.022 0.000 1.109 79 N HN 0.525 nan 8.380 nan 0.000 0.453 80 V N 2.775 122.674 119.914 -0.024 0.000 2.443 80 V HA 0.246 4.460 4.120 0.157 0.000 0.293 80 V C -0.071 175.985 176.094 -0.063 0.000 1.021 80 V CA -0.740 61.527 62.300 -0.054 0.000 0.848 80 V CB 1.683 33.471 31.823 -0.058 0.000 0.998 80 V HN 0.327 nan 8.190 nan 0.000 0.424 81 V N 6.600 126.455 119.914 -0.098 0.000 2.481 81 V HA 0.519 4.733 4.120 0.157 0.000 0.286 81 V C -0.382 175.581 176.094 -0.217 0.000 1.042 81 V CA -0.431 61.758 62.300 -0.185 0.000 0.928 81 V CB 1.718 33.393 31.823 -0.246 0.000 0.986 81 V HN 0.644 nan 8.190 nan 0.000 0.462 82 L N 6.596 127.664 121.223 -0.258 0.000 2.349 82 L HA 0.724 5.158 4.340 0.157 0.000 0.278 82 L C -0.090 176.594 176.870 -0.310 0.000 0.996 82 L CA -0.215 54.496 54.840 -0.215 0.000 0.825 82 L CB 1.656 43.642 42.059 -0.123 0.000 1.243 82 L HN 0.775 nan 8.230 nan 0.000 0.412 83 R N 0.946 121.281 120.500 -0.274 0.000 2.771 83 R HA 0.578 5.013 4.340 0.157 0.000 0.274 83 R C -0.863 175.380 176.300 -0.094 0.000 0.987 83 R CA -0.932 55.022 56.100 -0.244 0.000 0.908 83 R CB 1.658 31.721 30.300 -0.395 0.000 1.213 83 R HN 0.461 nan 8.270 nan 0.000 0.468 84 E N 1.423 121.606 120.200 -0.028 0.000 2.415 84 E HA 0.296 4.741 4.350 0.157 0.000 0.263 84 E C -0.938 175.660 176.600 -0.004 0.000 0.995 84 E CA -0.023 56.373 56.400 -0.007 0.000 0.915 84 E CB 0.802 30.511 29.700 0.016 0.000 0.951 84 E HN 0.626 nan 8.360 nan 0.000 0.449 85 A N 4.010 126.824 122.820 -0.011 0.000 2.437 85 A HA 0.270 4.684 4.320 0.157 0.000 0.292 85 A C 0.562 178.144 177.584 -0.003 0.000 1.173 85 A CA -0.504 51.529 52.037 -0.006 0.000 0.785 85 A CB 1.179 20.170 19.000 -0.015 0.000 1.351 85 A HN 0.840 nan 8.150 nan 0.000 0.431 86 E N 0.056 120.255 120.200 -0.001 0.000 2.058 86 E HA -0.190 4.254 4.350 0.157 0.000 0.194 86 E C 1.066 177.664 176.600 -0.004 0.000 0.997 86 E CA 1.942 58.341 56.400 -0.001 0.000 0.801 86 E CB 0.043 29.743 29.700 -0.001 0.000 0.746 86 E HN 0.740 nan 8.360 nan 0.000 0.450 87 E N -0.823 119.373 120.200 -0.007 0.000 2.465 87 E HA 0.176 4.620 4.350 0.157 0.000 0.191 87 E C 0.945 177.538 176.600 -0.012 0.000 1.053 87 E CA 0.483 56.877 56.400 -0.009 0.000 0.869 87 E CB 1.221 30.915 29.700 -0.010 0.000 0.977 87 E HN 0.285 nan 8.360 nan 0.000 0.483 88 G N 0.681 109.474 108.800 -0.013 0.000 1.930 88 G HA2 -0.103 3.951 3.960 0.157 0.000 0.054 88 G HA3 -0.103 3.951 3.960 0.157 0.000 0.054 88 G C -1.143 173.745 174.900 -0.020 0.000 0.902 88 G CA -0.302 44.789 45.100 -0.015 0.000 1.168 88 G HN 0.063 nan 8.290 nan 0.000 0.383 89 V N 1.831 121.728 119.914 -0.028 0.000 2.444 89 V HA 0.614 4.828 4.120 0.157 0.000 0.294 89 V C -0.164 175.899 176.094 -0.051 0.000 1.022 89 V CA -0.465 61.811 62.300 -0.041 0.000 0.850 89 V CB 1.460 33.258 31.823 -0.042 0.000 0.992 89 V HN 0.691 nan 8.190 nan 0.000 0.426 90 E N 3.612 123.773 120.200 -0.065 0.000 2.200 90 E HA 0.513 4.957 4.350 0.157 0.000 0.283 90 E C -1.271 175.270 176.600 -0.098 0.000 1.015 90 E CA -0.388 55.969 56.400 -0.072 0.000 0.819 90 E CB 1.626 31.287 29.700 -0.066 0.000 1.081 90 E HN 0.501 nan 8.360 nan 0.000 0.397 91 V N 6.152 126.015 119.914 -0.084 0.000 2.398 91 V HA 0.359 4.573 4.120 0.157 0.000 0.286 91 V C -0.509 175.532 176.094 -0.089 0.000 1.026 91 V CA -0.668 61.576 62.300 -0.092 0.000 0.868 91 V CB 1.122 32.900 31.823 -0.075 0.000 0.982 91 V HN 0.560 nan 8.190 nan 0.000 0.443 92 L N 6.307 127.470 121.223 -0.099 0.000 2.386 92 L HA 0.645 5.080 4.340 0.157 0.000 0.271 92 L C -0.544 176.276 176.870 -0.083 0.000 0.993 92 L CA -0.083 54.707 54.840 -0.083 0.000 0.819 92 L CB 1.981 43.994 42.059 -0.076 0.000 1.294 92 L HN 0.426 nan 8.230 nan 0.000 0.414 93 I N 1.902 122.422 120.570 -0.084 0.000 2.465 93 I HA 0.308 4.572 4.170 0.157 0.000 0.291 93 I C -0.145 175.918 176.117 -0.090 0.000 1.014 93 I CA -0.683 60.559 61.300 -0.098 0.000 1.093 93 I CB 2.020 39.944 38.000 -0.127 0.000 1.267 93 I HN 0.678 nan 8.210 nan 0.000 0.431 94 Q N 4.815 124.566 119.800 -0.082 0.000 2.300 94 Q HA -0.030 4.404 4.340 0.157 0.000 0.280 94 Q C -0.703 175.232 176.000 -0.108 0.000 1.033 94 Q CA 0.130 55.888 55.803 -0.076 0.000 0.903 94 Q CB 0.858 29.564 28.738 -0.054 0.000 1.195 94 Q HN 0.458 nan 8.270 nan 0.000 0.386 95 D N 5.226 125.562 120.400 -0.105 0.000 2.280 95 D HA 0.192 4.926 4.640 0.157 0.000 0.243 95 D C -2.026 174.163 176.300 -0.185 0.000 1.129 95 D CA -2.309 51.614 54.000 -0.127 0.000 0.848 95 D CB 1.660 42.402 40.800 -0.096 0.000 1.107 95 D HN 0.344 nan 8.370 nan 0.000 0.471 96 P HA -0.094 nan 4.420 nan 0.000 0.217 96 P C 1.140 178.049 177.300 -0.650 0.000 1.150 96 P CA 1.136 63.935 63.100 -0.501 0.000 0.832 96 P CB 0.427 31.873 31.700 -0.423 0.000 0.787 97 K N -0.041 120.163 120.400 -0.326 0.000 2.026 97 K HA -0.172 4.242 4.320 0.157 0.000 0.208 97 K C 2.060 178.598 176.600 -0.104 0.000 1.048 97 K CA 1.508 57.696 56.287 -0.165 0.000 0.929 97 K CB -0.284 32.169 32.500 -0.078 0.000 0.713 97 K HN 0.103 nan 8.250 nan 0.000 0.439 98 E N -0.493 119.644 120.200 -0.105 0.000 2.106 98 E HA -0.146 4.299 4.350 0.157 0.000 0.192 98 E C 1.921 178.500 176.600 -0.036 0.000 0.984 98 E CA 0.993 57.361 56.400 -0.053 0.000 0.806 98 E CB 0.075 29.746 29.700 -0.049 0.000 0.750 98 E HN 0.230 nan 8.360 nan 0.000 0.458 99 M N -0.473 119.068 119.600 -0.098 0.000 2.319 99 M HA -0.043 4.532 4.480 0.157 0.000 0.265 99 M C 1.586 177.986 176.300 0.167 0.000 1.068 99 M CA 1.217 56.507 55.300 -0.016 0.000 1.118 99 M CB -0.236 32.326 32.600 -0.064 0.000 1.395 99 M HN 0.186 nan 8.290 nan 0.000 0.435 100 F N -0.283 119.676 119.950 0.015 0.000 2.699 100 F HA -0.057 4.565 4.527 0.158 0.000 0.298 100 F C 2.035 177.842 175.800 0.011 0.000 1.154 100 F CA -0.094 57.914 58.000 0.014 0.000 1.457 100 F CB -0.216 38.793 39.000 0.016 0.000 1.106 100 F HN 0.161 nan 8.300 nan 0.000 0.585 101 R N 0.471 121.069 120.500 0.163 0.000 2.285 101 R HA -0.089 4.346 4.340 0.157 0.000 0.213 101 R C 2.134 178.483 176.300 0.081 0.000 1.068 101 R CA 1.120 57.279 56.100 0.098 0.000 1.004 101 R CB -0.561 29.773 30.300 0.058 0.000 0.873 101 R HN 0.353 nan 8.270 nan 0.000 0.467 102 V N -1.055 118.915 119.914 0.094 0.000 3.078 102 V HA 0.003 4.218 4.120 0.157 0.000 0.265 102 V C 1.042 177.165 176.094 0.049 0.000 1.122 102 V CA 0.966 63.305 62.300 0.065 0.000 1.141 102 V CB -0.552 31.308 31.823 0.062 0.000 0.735 102 V HN 0.032 nan 8.190 nan 0.000 0.498 103 L N 0.423 121.678 121.223 0.054 0.000 2.421 103 L HA 0.487 4.921 4.340 0.157 0.000 0.263 103 L C -2.048 174.832 176.870 0.017 0.000 1.122 103 L CA -2.172 52.679 54.840 0.018 0.000 0.804 103 L CB 0.262 42.311 42.059 -0.016 0.000 1.150 103 L HN 0.001 nan 8.230 nan 0.000 0.457 104 P HA -0.077 nan 4.420 nan 0.000 0.266 104 P C 0.380 177.685 177.300 0.009 0.000 1.193 104 P CA -0.033 63.069 63.100 0.004 0.000 0.770 104 P CB 0.419 32.116 31.700 -0.004 0.000 0.836 105 E N 2.613 122.821 120.200 0.013 0.000 2.118 105 E HA -0.263 4.181 4.350 0.157 0.000 0.195 105 E C 1.483 178.091 176.600 0.013 0.000 0.992 105 E CA 1.844 58.255 56.400 0.018 0.000 0.804 105 E CB -0.511 29.198 29.700 0.016 0.000 0.741 105 E HN 0.429 nan 8.360 nan 0.000 0.458 106 A N 1.194 124.016 122.820 0.005 0.000 1.969 106 A HA -0.152 4.263 4.320 0.157 0.000 0.218 106 A C 2.464 180.045 177.584 -0.006 0.000 1.169 106 A CA 2.215 54.252 52.037 0.000 0.000 0.635 106 A CB -1.036 17.962 19.000 -0.003 0.000 0.810 106 A HN 0.588 nan 8.150 nan 0.000 0.445 107 T N -2.561 111.984 114.554 -0.015 0.000 2.942 107 T HA -0.132 4.312 4.350 0.157 0.000 0.265 107 T C 1.850 176.528 174.700 -0.037 0.000 1.062 107 T CA 1.301 63.377 62.100 -0.040 0.000 1.139 107 T CB -0.391 68.441 68.868 -0.061 0.000 0.883 107 T HN 0.582 nan 8.240 nan 0.000 0.468 108 Q N 0.669 120.470 119.800 0.003 0.000 2.084 108 Q HA -0.009 4.425 4.340 0.157 0.000 0.202 108 Q C 2.739 178.773 176.000 0.057 0.000 0.978 108 Q CA 1.204 57.041 55.803 0.056 0.000 0.844 108 Q CB -0.190 28.597 28.738 0.082 0.000 0.898 108 Q HN 0.538 nan 8.270 nan 0.000 0.426 109 R N 0.247 120.767 120.500 0.033 0.000 2.091 109 R HA -0.116 4.318 4.340 0.157 0.000 0.238 109 R C 2.237 178.550 176.300 0.023 0.000 1.136 109 R CA 1.217 57.335 56.100 0.029 0.000 0.959 109 R CB -0.342 29.969 30.300 0.018 0.000 0.856 109 R HN 0.209 nan 8.270 nan 0.000 0.437 110 A N 0.548 123.371 122.820 0.005 0.000 2.015 110 A HA -0.063 4.351 4.320 0.157 0.000 0.219 110 A C 1.909 179.493 177.584 -0.001 0.000 1.163 110 A CA 1.033 53.067 52.037 -0.005 0.000 0.646 110 A CB -0.115 18.871 19.000 -0.024 0.000 0.806 110 A HN 0.195 nan 8.150 nan 0.000 0.448 111 L N -1.337 119.889 121.223 0.005 0.000 2.607 111 L HA 0.171 4.605 4.340 0.157 0.000 0.228 111 L C 2.620 179.573 176.870 0.139 0.000 1.123 111 L CA 0.437 55.296 54.840 0.032 0.000 0.890 111 L CB -0.054 41.943 42.059 -0.105 0.000 1.103 111 L HN 0.362 nan 8.230 nan 0.000 0.468 112 A N 1.316 124.202 122.820 0.110 0.000 1.917 112 A HA -0.135 4.279 4.320 0.157 0.000 0.219 112 A C -0.159 177.482 177.584 0.096 0.000 1.182 112 A CA 1.733 53.838 52.037 0.113 0.000 0.633 112 A CB -1.590 17.454 19.000 0.074 0.000 0.819 112 A HN 0.255 nan 8.150 nan 0.000 0.448 113 P HA -0.085 nan 4.420 nan 0.000 0.217 113 P C 1.564 178.910 177.300 0.077 0.000 1.150 113 P CA 1.181 64.317 63.100 0.061 0.000 0.832 113 P CB -0.055 31.672 31.700 0.044 0.000 0.787 114 V N 0.114 120.090 119.914 0.104 0.000 2.323 114 V HA -0.201 4.013 4.120 0.157 0.000 0.244 114 V C 2.449 178.633 176.094 0.150 0.000 1.041 114 V CA 2.137 64.513 62.300 0.125 0.000 1.025 114 V CB -1.698 30.212 31.823 0.146 0.000 0.656 114 V HN 0.084 nan 8.190 nan 0.000 0.451 115 A N -0.669 122.265 122.820 0.190 0.000 1.933 115 A HA -0.213 4.201 4.320 0.157 0.000 0.218 115 A C 2.235 179.836 177.584 0.030 0.000 1.175 115 A CA 1.672 53.758 52.037 0.082 0.000 0.628 115 A CB -0.393 18.645 19.000 0.063 0.000 0.814 115 A HN 0.517 nan 8.150 nan 0.000 0.444 116 E N -0.486 119.745 120.200 0.051 0.000 2.047 116 E HA -0.202 4.243 4.350 0.157 0.000 0.191 116 E C 2.037 178.660 176.600 0.038 0.000 0.987 116 E CA 1.527 57.946 56.400 0.032 0.000 0.799 116 E CB -0.241 29.479 29.700 0.034 0.000 0.752 116 E HN 0.728 nan 8.360 nan 0.000 0.449 117 E N 1.063 121.298 120.200 0.058 0.000 2.038 117 E HA -0.159 4.285 4.350 0.157 0.000 0.195 117 E C 1.897 178.562 176.600 0.109 0.000 1.000 117 E CA 1.656 58.099 56.400 0.072 0.000 0.803 117 E CB -0.349 29.393 29.700 0.070 0.000 0.750 117 E HN 0.184 nan 8.360 nan 0.000 0.448 118 A N 0.995 123.900 122.820 0.141 0.000 1.883 118 A HA -0.254 4.160 4.320 0.157 0.000 0.217 118 A C 2.351 179.973 177.584 0.062 0.000 1.186 118 A CA 2.068 54.244 52.037 0.231 0.000 0.624 118 A CB -0.759 18.377 19.000 0.228 0.000 0.822 118 A HN 0.308 nan 8.150 nan 0.000 0.444 119 R N -1.097 119.402 120.500 -0.001 0.000 2.081 119 R HA -0.120 4.314 4.340 0.157 0.000 0.235 119 R C 2.155 178.426 176.300 -0.048 0.000 1.131 119 R CA 1.979 58.044 56.100 -0.058 0.000 0.960 119 R CB -0.587 29.678 30.300 -0.058 0.000 0.856 119 R HN 0.496 nan 8.270 nan 0.000 0.436 120 T N 0.477 115.026 114.554 -0.008 0.000 2.746 120 T HA -0.092 4.352 4.350 0.157 0.000 0.267 120 T C 1.771 176.468 174.700 -0.005 0.000 1.039 120 T CA 1.387 63.484 62.100 -0.004 0.000 1.142 120 T CB -0.118 68.758 68.868 0.014 0.000 0.866 120 T HN 0.360 nan 8.240 nan 0.000 0.444 121 R N 0.318 120.836 120.500 0.030 0.000 2.096 121 R HA 0.066 4.500 4.340 0.157 0.000 0.235 121 R C 2.402 178.643 176.300 -0.098 0.000 1.127 121 R CA 0.975 57.101 56.100 0.044 0.000 0.968 121 R CB -0.390 30.059 30.300 0.247 0.000 0.861 121 R HN 0.362 nan 8.270 nan 0.000 0.440 122 L N 0.201 121.293 121.223 -0.218 0.000 2.072 122 L HA -0.131 4.303 4.340 0.157 0.000 0.205 122 L C 2.645 179.406 176.870 -0.181 0.000 1.079 122 L CA 1.380 56.022 54.840 -0.330 0.000 0.752 122 L CB -0.481 41.342 42.059 -0.394 0.000 0.906 122 L HN 0.281 nan 8.230 nan 0.000 0.436 123 S N -0.123 115.505 115.700 -0.121 0.000 2.383 123 S HA -0.186 4.378 4.470 0.157 0.000 0.227 123 S C 2.056 176.618 174.600 -0.063 0.000 1.026 123 S CA 0.671 58.822 58.200 -0.083 0.000 0.981 123 S CB -0.381 62.782 63.200 -0.062 0.000 0.818 123 S HN 0.319 nan 8.310 nan 0.000 0.472 124 R N 1.632 122.101 120.500 -0.052 0.000 2.096 124 R HA -0.039 4.395 4.340 0.157 0.000 0.240 124 R C 2.799 179.075 176.300 -0.040 0.000 1.139 124 R CA 1.525 57.605 56.100 -0.034 0.000 0.952 124 R CB -0.958 29.334 30.300 -0.014 0.000 0.854 124 R HN 0.590 nan 8.270 nan 0.000 0.436 125 A N 1.322 124.106 122.820 -0.061 0.000 1.883 125 A HA -0.156 4.258 4.320 0.157 0.000 0.217 125 A C 2.155 179.703 177.584 -0.059 0.000 1.186 125 A CA 1.066 53.067 52.037 -0.059 0.000 0.624 125 A CB -0.615 18.331 19.000 -0.091 0.000 0.822 125 A HN 0.264 nan 8.150 nan 0.000 0.444 126 L N 0.602 121.781 121.223 -0.074 0.000 2.017 126 L HA -0.169 4.265 4.340 0.157 0.000 0.208 126 L C 2.874 179.715 176.870 -0.048 0.000 1.073 126 L CA 2.411 57.212 54.840 -0.066 0.000 0.745 126 L CB -0.636 41.378 42.059 -0.074 0.000 0.894 126 L HN 0.633 nan 8.230 nan 0.000 0.432 127 S N -0.816 114.859 115.700 -0.043 0.000 2.465 127 S HA -0.188 4.377 4.470 0.157 0.000 0.241 127 S C 1.858 176.443 174.600 -0.026 0.000 1.000 127 S CA 0.738 58.919 58.200 -0.032 0.000 0.964 127 S CB -0.334 62.849 63.200 -0.028 0.000 0.763 127 S HN 0.479 nan 8.310 nan 0.000 0.512 128 R N -0.101 120.384 120.500 -0.026 0.000 2.290 128 R HA 0.384 4.818 4.340 0.157 0.000 0.197 128 R C 0.486 176.774 176.300 -0.020 0.000 0.913 128 R CA -0.111 55.977 56.100 -0.020 0.000 1.040 128 R CB -0.102 30.189 30.300 -0.016 0.000 0.992 128 R HN 0.418 nan 8.270 nan 0.000 0.500 129 L N 0.000 121.207 121.223 -0.026 0.000 2.949 129 L HA 0.000 4.434 4.340 0.157 0.000 0.249 129 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 129 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502