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 1fz1_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 4 L N 3.167 124.375 121.223 -0.026 0.000 3.202 4 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 4 L C 0.431 177.268 176.870 -0.054 0.000 1.268 4 L CA 0.115 54.936 54.840 -0.033 0.000 1.034 4 L CB 0.591 42.637 42.059 -0.022 0.000 1.407 4 L HN 0.632 nan 8.230 nan 0.000 0.581 5 G N -0.265 108.497 108.800 -0.064 0.000 2.732 5 G HA2 0.127 4.087 3.960 -0.000 0.000 0.244 5 G HA3 0.127 4.087 3.960 -0.000 0.000 0.244 5 G C 1.021 175.837 174.900 -0.140 0.000 1.226 5 G CA -0.020 45.028 45.100 -0.086 0.000 0.860 5 G HN 0.297 nan 8.290 nan 0.000 0.583 6 I N -0.494 119.959 120.570 -0.196 0.000 2.235 6 I HA -0.067 4.103 4.170 -0.000 0.000 0.241 6 I C 2.131 177.982 176.117 -0.444 0.000 1.085 6 I CA 0.886 61.984 61.300 -0.336 0.000 1.378 6 I CB -0.136 37.586 38.000 -0.464 0.000 1.076 6 I HN 0.465 nan 8.210 nan 0.000 0.415 7 H N -1.174 117.795 119.070 -0.169 0.000 2.562 7 H HA 0.284 4.840 4.556 -0.000 0.000 0.267 7 H C 0.474 175.589 175.328 -0.354 0.000 0.959 7 H CA 0.327 56.223 56.048 -0.254 0.000 1.204 7 H CB 0.688 30.354 29.762 -0.160 0.000 1.430 7 H HN 0.111 nan 8.280 nan 0.000 0.545 8 S N 0.925 116.525 115.700 -0.167 0.000 2.619 8 S HA 0.461 4.931 4.470 -0.000 0.000 0.280 8 S C -1.140 173.375 174.600 -0.141 0.000 1.150 8 S CA -0.785 57.303 58.200 -0.186 0.000 0.978 8 S CB 0.901 64.044 63.200 -0.095 0.000 1.041 8 S HN 0.654 nan 8.310 nan 0.000 0.485 9 N N 2.098 120.714 118.700 -0.140 0.000 3.116 9 N HA 0.383 5.123 4.740 -0.000 0.000 0.244 9 N C -0.444 175.045 175.510 -0.034 0.000 1.485 9 N CA -0.750 52.254 53.050 -0.076 0.000 0.884 9 N CB 0.004 38.445 38.487 -0.076 0.000 1.415 9 N HN 0.215 nan 8.380 nan 0.000 0.524 10 D N -0.409 119.988 120.400 -0.004 0.000 2.144 10 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 10 D C 1.060 177.398 176.300 0.064 0.000 0.984 10 D CA 1.794 55.808 54.000 0.023 0.000 0.834 10 D CB -0.398 40.415 40.800 0.021 0.000 0.955 10 D HN 0.659 nan 8.370 nan 0.000 0.465 11 T N 0.980 115.583 114.554 0.082 0.000 2.708 11 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 11 T C 2.034 176.901 174.700 0.278 0.000 1.037 11 T CA 0.908 63.118 62.100 0.183 0.000 1.146 11 T CB -0.014 68.954 68.868 0.166 0.000 0.865 11 T HN 0.159 nan 8.240 nan 0.000 0.435 12 R N 0.941 121.532 120.500 0.151 0.000 2.081 12 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 12 R C 2.235 178.697 176.300 0.271 0.000 1.131 12 R CA 1.483 57.700 56.100 0.193 0.000 0.960 12 R CB -0.325 29.806 30.300 -0.281 0.000 0.856 12 R HN 0.385 nan 8.270 nan 0.000 0.436 13 D N 0.708 121.190 120.400 0.137 0.000 2.097 13 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 13 D C 1.859 178.235 176.300 0.126 0.000 0.989 13 D CA 1.524 55.599 54.000 0.125 0.000 0.827 13 D CB -0.298 40.538 40.800 0.060 0.000 0.966 13 D HN 0.224 nan 8.370 nan 0.000 0.456 14 A N 0.145 123.027 122.820 0.103 0.000 1.940 14 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 14 A C 2.097 179.650 177.584 -0.052 0.000 1.176 14 A CA 1.216 53.255 52.037 0.004 0.000 0.631 14 A CB -1.146 17.833 19.000 -0.035 0.000 0.814 14 A HN 0.292 nan 8.150 nan 0.000 0.446 15 W N -0.681 120.679 121.300 0.099 0.000 2.467 15 W HA -0.005 4.655 4.660 -0.000 0.000 0.275 15 W C 2.220 178.778 176.519 0.066 0.000 1.239 15 W CA 1.058 58.458 57.345 0.091 0.000 1.266 15 W CB -0.263 29.267 29.460 0.118 0.000 1.112 15 W HN 0.117 nan 8.180 nan 0.000 0.576 16 V N 1.008 121.096 119.914 0.291 0.000 2.343 16 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 16 V C 2.036 178.184 176.094 0.090 0.000 1.051 16 V CA 1.913 64.325 62.300 0.186 0.000 1.036 16 V CB -0.743 31.206 31.823 0.210 0.000 0.654 16 V HN 0.210 nan 8.190 nan 0.000 0.451 17 N N 0.173 118.906 118.700 0.055 0.000 2.142 17 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 17 N C 1.869 177.363 175.510 -0.026 0.000 1.023 17 N CA 1.289 54.343 53.050 0.005 0.000 0.852 17 N CB -0.286 38.191 38.487 -0.016 0.000 0.998 17 N HN 0.476 nan 8.380 nan 0.000 0.424 18 K N 0.963 121.321 120.400 -0.070 0.000 2.057 18 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 18 K C 1.993 178.580 176.600 -0.022 0.000 1.049 18 K CA 0.824 57.041 56.287 -0.117 0.000 0.931 18 K CB -0.044 32.256 32.500 -0.333 0.000 0.714 18 K HN 0.095 nan 8.250 nan 0.000 0.440 19 I N 0.525 121.118 120.570 0.039 0.000 2.439 19 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 19 I C 2.219 178.339 176.117 0.007 0.000 1.139 19 I CA 0.795 62.119 61.300 0.040 0.000 1.438 19 I CB -0.241 37.784 38.000 0.041 0.000 1.085 19 I HN 0.172 nan 8.210 nan 0.000 0.427 20 A N -0.037 122.786 122.820 0.005 0.000 2.125 20 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 20 A C 1.904 179.484 177.584 -0.007 0.000 1.156 20 A CA 1.235 53.270 52.037 -0.003 0.000 0.671 20 A CB -0.208 18.793 19.000 0.002 0.000 0.794 20 A HN 0.365 nan 8.150 nan 0.000 0.459 21 Q N -0.730 119.064 119.800 -0.009 0.000 2.220 21 Q HA 0.323 4.663 4.340 -0.000 0.000 0.205 21 Q C -0.481 175.516 176.000 -0.005 0.000 0.865 21 Q CA 0.243 56.040 55.803 -0.010 0.000 0.960 21 Q CB 0.171 28.898 28.738 -0.017 0.000 1.097 21 Q HN 0.601 nan 8.270 nan 0.000 0.493 22 L N 1.766 122.987 121.223 -0.003 0.000 2.314 22 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 22 L C 0.391 177.256 176.870 -0.009 0.000 1.068 22 L CA -0.226 54.614 54.840 0.000 0.000 0.894 22 L CB 0.436 42.498 42.059 0.005 0.000 1.275 22 L HN -0.061 nan 8.230 nan 0.000 0.432 23 N N 0.906 119.602 118.700 -0.005 0.000 2.275 23 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 23 N C -0.162 175.345 175.510 -0.005 0.000 1.154 23 N CA 0.020 53.065 53.050 -0.008 0.000 0.866 23 N CB 1.460 39.943 38.487 -0.006 0.000 1.093 23 N HN 0.359 nan 8.380 nan 0.000 0.515 24 T N 0.685 115.237 114.554 -0.003 0.000 2.916 24 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 24 T C 1.085 175.780 174.700 -0.008 0.000 1.031 24 T CA -0.507 61.595 62.100 0.004 0.000 0.993 24 T CB 2.375 71.253 68.868 0.018 0.000 1.045 24 T HN -0.114 nan 8.240 nan 0.000 0.454 25 L N 3.538 124.751 121.223 -0.016 0.000 1.989 25 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 25 L C 2.331 179.180 176.870 -0.034 0.000 1.071 25 L CA 2.147 56.954 54.840 -0.055 0.000 0.749 25 L CB -0.459 41.556 42.059 -0.074 0.000 0.890 25 L HN 0.866 nan 8.230 nan 0.000 0.431 26 E N -0.657 119.559 120.200 0.026 0.000 2.085 26 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 26 E C 2.288 178.938 176.600 0.084 0.000 0.994 26 E CA 1.523 57.969 56.400 0.077 0.000 0.801 26 E CB -0.126 29.637 29.700 0.106 0.000 0.743 26 E HN 0.521 nan 8.360 nan 0.000 0.453 27 K N -0.192 120.242 120.400 0.056 0.000 2.025 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 27 K C 2.082 178.713 176.600 0.053 0.000 1.049 27 K CA 1.101 57.422 56.287 0.058 0.000 0.933 27 K CB -0.164 32.360 32.500 0.040 0.000 0.714 27 K HN 0.163 nan 8.250 nan 0.000 0.438 28 A N 1.002 123.832 122.820 0.018 0.000 1.902 28 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 28 A C 2.289 179.865 177.584 -0.013 0.000 1.181 28 A CA 1.928 53.963 52.037 -0.002 0.000 0.623 28 A CB -0.765 18.211 19.000 -0.040 0.000 0.818 28 A HN 0.458 nan 8.150 nan 0.000 0.443 29 A N -0.417 122.370 122.820 -0.054 0.000 1.930 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 29 A C 1.967 179.621 177.584 0.115 0.000 1.175 29 A CA 2.105 54.065 52.037 -0.128 0.000 0.627 29 A CB -0.424 18.317 19.000 -0.431 0.000 0.815 29 A HN 0.536 nan 8.150 nan 0.000 0.443 30 E N -0.250 120.087 120.200 0.228 0.000 2.106 30 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 30 E C 1.937 178.644 176.600 0.178 0.000 0.984 30 E CA 1.578 58.139 56.400 0.268 0.000 0.806 30 E CB -0.380 29.434 29.700 0.190 0.000 0.750 30 E HN 0.593 nan 8.360 nan 0.000 0.458 31 M N -0.478 119.210 119.600 0.147 0.000 2.175 31 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 31 M C 1.858 178.276 176.300 0.197 0.000 1.063 31 M CA 1.109 56.514 55.300 0.175 0.000 1.119 31 M CB -0.040 32.661 32.600 0.168 0.000 1.377 31 M HN 0.335 nan 8.290 nan 0.000 0.415 32 L N 0.709 122.005 121.223 0.122 0.000 2.056 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 32 L C 2.254 179.210 176.870 0.143 0.000 1.078 32 L CA 2.000 56.892 54.840 0.087 0.000 0.749 32 L CB -0.790 41.257 42.059 -0.020 0.000 0.901 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 K N -1.138 119.351 120.400 0.148 0.000 2.057 33 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 33 K C 2.240 178.892 176.600 0.087 0.000 1.050 33 K CA 1.494 57.852 56.287 0.119 0.000 0.935 33 K CB -0.132 32.471 32.500 0.172 0.000 0.715 33 K HN 0.345 nan 8.250 nan 0.000 0.439 34 Q N 0.301 120.169 119.800 0.114 0.000 2.050 34 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 34 Q C 1.769 177.814 176.000 0.075 0.000 0.980 34 Q CA 1.871 57.721 55.803 0.080 0.000 0.840 34 Q CB -0.538 28.269 28.738 0.116 0.000 0.898 34 Q HN 0.403 nan 8.270 nan 0.000 0.424 35 F N 0.577 120.549 119.950 0.036 0.000 2.095 35 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 35 F C 2.060 177.844 175.800 -0.026 0.000 1.104 35 F CA 1.854 59.884 58.000 0.050 0.000 1.232 35 F CB -0.065 38.958 39.000 0.039 0.000 0.987 35 F HN 0.044 nan 8.300 nan 0.000 0.475 36 R N -0.806 119.790 120.500 0.160 0.000 2.120 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 36 R C 2.112 178.350 176.300 -0.103 0.000 1.123 36 R CA 1.586 57.712 56.100 0.043 0.000 0.975 36 R CB -0.278 30.064 30.300 0.070 0.000 0.866 36 R HN 0.298 nan 8.270 nan 0.000 0.446 37 M N 0.365 119.900 119.600 -0.108 0.000 2.200 37 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 37 M C 1.199 177.346 176.300 -0.254 0.000 1.066 37 M CA 1.494 56.715 55.300 -0.132 0.000 1.127 37 M CB -0.552 31.994 32.600 -0.091 0.000 1.379 37 M HN 0.001 nan 8.290 nan 0.000 0.420 38 D N -0.766 119.382 120.400 -0.419 0.000 2.194 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 38 D C 1.535 177.235 176.300 -1.000 0.000 0.964 38 D CA 1.111 54.680 54.000 -0.718 0.000 0.846 38 D CB 0.061 40.286 40.800 -0.958 0.000 0.962 38 D HN 0.454 nan 8.370 nan 0.000 0.490 39 H N -1.259 117.453 119.070 -0.596 0.000 3.058 39 H HA 0.184 4.740 4.556 -0.000 0.000 0.266 39 H C 0.448 175.218 175.328 -0.931 0.000 1.135 39 H CA 0.171 55.748 56.048 -0.786 0.000 1.174 39 H CB 0.742 29.865 29.762 -1.064 0.000 1.581 39 H HN 0.068 nan 8.280 nan 0.000 0.553 40 T N -0.447 113.786 114.554 -0.536 0.000 2.924 40 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 40 T C 0.158 174.675 174.700 -0.306 0.000 1.045 40 T CA 0.040 61.861 62.100 -0.466 0.000 1.015 40 T CB 3.024 71.816 68.868 -0.126 0.000 1.103 40 T HN 0.424 nan 8.240 nan 0.000 0.496 41 T N -0.511 113.901 114.554 -0.237 0.000 0.541 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.774 41 T C -2.109 172.450 174.700 -0.235 0.000 0.992 41 T CA 0.039 62.014 62.100 -0.208 0.000 4.077 41 T CB -1.995 66.744 68.868 -0.215 0.000 2.303 41 T HN 0.631 nan 8.240 nan 0.000 0.398 42 P HA 0.155 nan 4.420 nan 0.000 0.239 42 P C 0.931 178.300 177.300 0.115 0.000 1.184 42 P CA 0.641 63.705 63.100 -0.060 0.000 0.760 42 P CB -0.248 31.393 31.700 -0.098 0.000 0.884 43 F N 0.723 120.669 119.950 -0.007 0.000 2.664 43 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 43 F C 1.547 177.294 175.800 -0.087 0.000 1.092 43 F CA -1.428 56.564 58.000 -0.014 0.000 1.305 43 F CB -0.818 38.181 39.000 -0.002 0.000 1.054 43 F HN -0.098 nan 8.300 nan 0.000 0.565 44 R N 0.492 120.966 120.500 -0.044 0.000 2.638 44 R HA -0.050 4.290 4.340 -0.000 0.000 0.268 44 R C 0.507 176.717 176.300 -0.150 0.000 1.006 44 R CA 0.338 56.307 56.100 -0.218 0.000 1.088 44 R CB -0.041 29.961 30.300 -0.497 0.000 0.950 44 R HN 0.286 nan 8.270 nan 0.000 0.419 45 N N -0.253 118.337 118.700 -0.185 0.000 2.289 45 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 45 N C 0.134 175.591 175.510 -0.088 0.000 1.016 45 N CA 1.292 54.268 53.050 -0.123 0.000 0.872 45 N CB 0.111 38.502 38.487 -0.159 0.000 0.973 45 N HN 0.685 nan 8.380 nan 0.000 0.433 46 S N -1.556 114.056 115.700 -0.147 0.000 2.547 46 S HA 0.273 4.743 4.470 -0.000 0.000 0.270 46 S C -1.299 173.255 174.600 -0.078 0.000 1.150 46 S CA -0.734 57.449 58.200 -0.028 0.000 0.850 46 S CB 0.512 63.712 63.200 0.001 0.000 1.118 46 S HN 0.119 nan 8.310 nan 0.000 0.461 47 Y N 1.987 122.285 120.300 -0.002 0.000 2.524 47 Y HA 0.231 4.781 4.550 -0.000 0.000 0.266 47 Y C 2.005 177.924 175.900 0.032 0.000 1.180 47 Y CA 0.219 58.319 58.100 0.001 0.000 1.244 47 Y CB 0.290 38.753 38.460 0.004 0.000 1.125 47 Y HN 0.867 nan 8.280 nan 0.000 0.524 48 E N -0.062 120.228 120.200 0.149 0.000 2.204 48 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 48 E C 0.925 177.576 176.600 0.085 0.000 0.990 48 E CA 1.289 57.761 56.400 0.120 0.000 0.821 48 E CB -0.284 29.489 29.700 0.121 0.000 0.750 48 E HN 0.454 nan 8.360 nan 0.000 0.477 49 L N 1.246 122.484 121.223 0.026 0.000 2.791 49 L HA 0.137 4.477 4.340 -0.000 0.000 0.239 49 L C 1.157 178.099 176.870 0.121 0.000 1.203 49 L CA -0.241 54.587 54.840 -0.021 0.000 1.002 49 L CB 0.122 41.985 42.059 -0.327 0.000 1.295 49 L HN 0.046 nan 8.230 nan 0.000 0.504 50 D N 1.204 121.701 120.400 0.163 0.000 2.149 50 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 50 D C 1.682 178.138 176.300 0.260 0.000 1.001 50 D CA 1.546 55.718 54.000 0.286 0.000 0.849 50 D CB 0.307 41.275 40.800 0.281 0.000 0.939 50 D HN 0.185 nan 8.370 nan 0.000 0.449 51 N N -0.191 118.590 118.700 0.136 0.000 2.463 51 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 51 N C 0.284 175.801 175.510 0.011 0.000 1.078 51 N CA 0.661 53.743 53.050 0.054 0.000 0.902 51 N CB 0.348 38.845 38.487 0.018 0.000 0.970 51 N HN 0.395 nan 8.380 nan 0.000 0.451 52 D N -1.268 119.162 120.400 0.050 0.000 2.514 52 D HA -0.009 4.631 4.640 -0.000 0.000 0.225 52 D C 1.441 177.792 176.300 0.086 0.000 1.159 52 D CA -0.132 53.892 54.000 0.040 0.000 0.823 52 D CB 0.178 41.002 40.800 0.041 0.000 1.097 52 D HN 0.320 nan 8.370 nan 0.000 0.519 53 Y N 1.464 121.783 120.300 0.032 0.000 2.207 53 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 53 Y C 2.002 177.992 175.900 0.150 0.000 1.156 53 Y CA 0.958 59.117 58.100 0.099 0.000 1.182 53 Y CB -0.814 37.638 38.460 -0.014 0.000 0.979 53 Y HN -0.152 nan 8.280 nan 0.000 0.521 54 L N -1.143 119.636 121.223 -0.740 0.000 2.017 54 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 54 L C 2.495 179.293 176.870 -0.119 0.000 1.073 54 L CA 2.018 56.564 54.840 -0.490 0.000 0.745 54 L CB -0.757 41.002 42.059 -0.500 0.000 0.894 54 L HN 0.501 nan 8.230 nan 0.000 0.432 55 W N 0.768 121.944 121.300 -0.207 0.000 2.381 55 W HA -0.136 4.524 4.660 -0.000 0.000 0.301 55 W C 2.292 178.722 176.519 -0.148 0.000 1.205 55 W CA 1.273 58.540 57.345 -0.130 0.000 1.285 55 W CB -0.005 29.407 29.460 -0.080 0.000 1.133 55 W HN -0.034 nan 8.180 nan 0.000 0.521 56 I N 0.378 120.997 120.570 0.081 0.000 2.252 56 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 56 I C 2.468 178.256 176.117 -0.547 0.000 1.102 56 I CA 1.910 63.078 61.300 -0.220 0.000 1.385 56 I CB -0.763 37.044 38.000 -0.322 0.000 1.064 56 I HN 0.091 nan 8.210 nan 0.000 0.414 57 E N 1.543 121.480 120.200 -0.438 0.000 2.085 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 57 E C 2.275 178.672 176.600 -0.338 0.000 0.994 57 E CA 1.458 57.609 56.400 -0.415 0.000 0.801 57 E CB -0.027 29.667 29.700 -0.009 0.000 0.743 57 E HN 0.484 nan 8.360 nan 0.000 0.453 58 A N 1.319 123.948 122.820 -0.318 0.000 1.908 58 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 58 A C 2.072 179.427 177.584 -0.382 0.000 1.181 58 A CA 1.507 53.350 52.037 -0.322 0.000 0.627 58 A CB -0.333 18.462 19.000 -0.342 0.000 0.818 58 A HN 0.077 nan 8.150 nan 0.000 0.445 59 K N -0.781 119.309 120.400 -0.516 0.000 2.097 59 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 59 K C 1.808 178.227 176.600 -0.301 0.000 1.050 59 K CA 0.798 56.809 56.287 -0.459 0.000 0.938 59 K CB -0.717 31.434 32.500 -0.582 0.000 0.718 59 K HN 0.416 nan 8.250 nan 0.000 0.442 60 L N 2.075 123.106 121.223 -0.319 0.000 2.056 60 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 60 L C 1.892 178.642 176.870 -0.200 0.000 1.078 60 L CA 1.685 56.379 54.840 -0.243 0.000 0.749 60 L CB -0.461 41.395 42.059 -0.339 0.000 0.901 60 L HN 0.186 nan 8.230 nan 0.000 0.433 61 E N -0.636 119.433 120.200 -0.218 0.000 2.077 61 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 61 E C 1.962 178.466 176.600 -0.161 0.000 0.989 61 E CA 1.482 57.773 56.400 -0.182 0.000 0.800 61 E CB -0.130 29.463 29.700 -0.178 0.000 0.746 61 E HN 0.592 nan 8.360 nan 0.000 0.452 62 E N 0.741 120.839 120.200 -0.170 0.000 2.085 62 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 62 E C 2.013 178.543 176.600 -0.117 0.000 0.994 62 E CA 1.077 57.393 56.400 -0.140 0.000 0.801 62 E CB -0.003 29.604 29.700 -0.156 0.000 0.743 62 E HN -0.061 nan 8.360 nan 0.000 0.453 63 K N 0.795 121.122 120.400 -0.121 0.000 2.057 63 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 63 K C 1.923 178.462 176.600 -0.101 0.000 1.050 63 K CA 0.810 57.039 56.287 -0.096 0.000 0.935 63 K CB -0.386 32.064 32.500 -0.083 0.000 0.715 63 K HN -0.042 nan 8.250 nan 0.000 0.439 64 V N 0.983 120.823 119.914 -0.123 0.000 2.343 64 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 64 V C 2.310 178.311 176.094 -0.156 0.000 1.051 64 V CA 1.920 64.129 62.300 -0.151 0.000 1.036 64 V CB -0.869 30.845 31.823 -0.182 0.000 0.654 64 V HN 0.449 nan 8.190 nan 0.000 0.451 65 A N -0.098 122.647 122.820 -0.125 0.000 1.858 65 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 65 A C 2.398 179.959 177.584 -0.039 0.000 1.190 65 A CA 2.195 54.189 52.037 -0.072 0.000 0.617 65 A CB -0.823 18.148 19.000 -0.048 0.000 0.827 65 A HN 0.320 nan 8.150 nan 0.000 0.443 66 V N 0.108 119.986 119.914 -0.059 0.000 2.332 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 66 V C 2.570 178.627 176.094 -0.062 0.000 1.055 66 V CA 2.066 64.333 62.300 -0.056 0.000 1.038 66 V CB -0.774 31.014 31.823 -0.059 0.000 0.651 66 V HN 0.553 nan 8.190 nan 0.000 0.450 67 L N -0.468 120.707 121.223 -0.079 0.000 2.109 67 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 67 L C 2.553 179.349 176.870 -0.122 0.000 1.086 67 L CA 1.688 56.478 54.840 -0.085 0.000 0.760 67 L CB -0.558 41.447 42.059 -0.089 0.000 0.910 67 L HN 0.277 nan 8.230 nan 0.000 0.437 68 K N 0.470 120.757 120.400 -0.189 0.000 2.097 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 68 K C 2.124 178.654 176.600 -0.117 0.000 1.050 68 K CA 1.242 57.308 56.287 -0.367 0.000 0.938 68 K CB -0.055 32.155 32.500 -0.483 0.000 0.718 68 K HN 0.257 nan 8.250 nan 0.000 0.442 69 A N 1.092 123.938 122.820 0.042 0.000 1.969 69 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 69 A C 1.990 179.552 177.584 -0.036 0.000 1.169 69 A CA 1.115 53.134 52.037 -0.031 0.000 0.635 69 A CB -0.297 18.587 19.000 -0.193 0.000 0.810 69 A HN 0.280 nan 8.150 nan 0.000 0.445 70 R N -1.048 119.437 120.500 -0.024 0.000 2.127 70 R HA 0.098 4.438 4.340 -0.000 0.000 0.217 70 R C 2.261 178.591 176.300 0.050 0.000 1.074 70 R CA 0.955 57.053 56.100 -0.003 0.000 0.991 70 R CB -0.173 30.117 30.300 -0.016 0.000 0.895 70 R HN 0.494 nan 8.270 nan 0.000 0.450 71 A N 0.358 123.226 122.820 0.080 0.000 1.984 71 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 71 A C 0.284 178.105 177.584 0.394 0.000 1.173 71 A CA 0.352 52.500 52.037 0.186 0.000 0.673 71 A CB 0.158 19.261 19.000 0.171 0.000 0.830 71 A HN 0.012 nan 8.150 nan 0.000 0.453 72 F N 1.373 121.370 119.950 0.077 0.000 2.375 72 F HA 0.351 4.878 4.527 -0.000 0.000 0.333 72 F C 0.736 176.588 175.800 0.087 0.000 1.104 72 F CA -2.113 55.947 58.000 0.100 0.000 1.149 72 F CB 0.549 39.652 39.000 0.172 0.000 1.190 72 F HN 0.351 nan 8.300 nan 0.000 0.533 73 N N 0.713 119.528 118.700 0.191 0.000 2.327 73 N HA 0.069 4.809 4.740 -0.000 0.000 0.257 73 N C 0.555 176.164 175.510 0.164 0.000 1.281 73 N CA -0.329 52.793 53.050 0.120 0.000 0.942 73 N CB 0.215 38.735 38.487 0.055 0.000 1.199 73 N HN 0.592 nan 8.380 nan 0.000 0.532 74 E N -0.883 119.384 120.200 0.111 0.000 2.077 74 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 74 E C 1.563 178.260 176.600 0.162 0.000 0.989 74 E CA 1.220 57.694 56.400 0.123 0.000 0.800 74 E CB -0.164 29.576 29.700 0.067 0.000 0.746 74 E HN 0.379 nan 8.360 nan 0.000 0.452 75 V N 1.911 121.907 119.914 0.137 0.000 2.358 75 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 75 V C 1.662 177.858 176.094 0.170 0.000 1.047 75 V CA 1.949 64.355 62.300 0.177 0.000 1.035 75 V CB -0.387 31.529 31.823 0.156 0.000 0.658 75 V HN 0.173 nan 8.190 nan 0.000 0.452 76 D N -0.598 119.865 120.400 0.106 0.000 2.144 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 76 D C 1.850 178.289 176.300 0.231 0.000 0.978 76 D CA 1.077 55.093 54.000 0.026 0.000 0.833 76 D CB -0.330 40.270 40.800 -0.334 0.000 0.961 76 D HN 0.447 nan 8.370 nan 0.000 0.470 77 F N 1.679 121.773 119.950 0.240 0.000 2.161 77 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 77 F C 2.194 178.043 175.800 0.082 0.000 1.089 77 F CA 1.392 59.537 58.000 0.242 0.000 1.282 77 F CB 0.201 39.281 39.000 0.133 0.000 1.010 77 F HN -0.171 nan 8.300 nan 0.000 0.485 78 R N -1.421 119.115 120.500 0.060 0.000 2.100 78 R HA -0.032 4.308 4.340 -0.000 0.000 0.220 78 R C 1.338 177.438 176.300 -0.333 0.000 1.091 78 R CA 1.267 57.237 56.100 -0.218 0.000 0.986 78 R CB -0.346 29.685 30.300 -0.448 0.000 0.888 78 R HN 0.414 nan 8.270 nan 0.000 0.444 79 H N -0.545 118.603 119.070 0.130 0.000 2.893 79 H HA 0.320 4.876 4.556 -0.000 0.000 0.270 79 H C -0.021 175.243 175.328 -0.106 0.000 1.095 79 H CA 0.004 56.071 56.048 0.032 0.000 1.186 79 H CB 0.952 30.744 29.762 0.051 0.000 1.562 79 H HN -0.032 nan 8.280 nan 0.000 0.536 80 K N 1.598 122.025 120.400 0.045 0.000 2.208 80 K HA 0.291 4.611 4.320 -0.000 0.000 0.247 80 K C 0.357 177.021 176.600 0.108 0.000 0.953 80 K CA -0.504 55.805 56.287 0.037 0.000 0.837 80 K CB 2.190 34.673 32.500 -0.027 0.000 1.131 80 K HN 0.037 nan 8.250 nan 0.000 0.431 81 T N -1.956 112.666 114.554 0.115 0.000 2.816 81 T HA 0.219 4.569 4.350 -0.000 0.000 0.282 81 T C 1.287 176.078 174.700 0.153 0.000 0.993 81 T CA -0.347 61.825 62.100 0.121 0.000 0.994 81 T CB 1.261 70.272 68.868 0.239 0.000 1.025 81 T HN 0.574 nan 8.240 nan 0.000 0.529 82 A N 0.010 122.759 122.820 -0.119 0.000 2.125 82 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 82 A C 1.543 179.006 177.584 -0.200 0.000 1.156 82 A CA 0.787 52.640 52.037 -0.308 0.000 0.671 82 A CB -1.090 17.544 19.000 -0.610 0.000 0.794 82 A HN 0.820 nan 8.150 nan 0.000 0.459 83 F N -1.152 118.890 119.950 0.152 0.000 2.732 83 F HA 0.349 4.876 4.527 -0.000 0.000 0.303 83 F C 1.811 177.695 175.800 0.141 0.000 1.110 83 F CA 0.575 58.653 58.000 0.130 0.000 1.355 83 F CB 0.317 39.371 39.000 0.090 0.000 1.081 83 F HN 0.347 nan 8.300 nan 0.000 0.565 84 G N 0.504 109.482 108.800 0.295 0.000 2.176 84 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 84 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 84 G C 0.031 174.992 174.900 0.102 0.000 0.979 84 G CA -0.264 44.923 45.100 0.145 0.000 0.641 84 G HN 0.400 nan 8.290 nan 0.000 0.530 85 E N 0.410 120.706 120.200 0.159 0.000 2.373 85 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 85 E C -0.166 176.452 176.600 0.030 0.000 1.073 85 E CA -0.339 56.123 56.400 0.104 0.000 0.894 85 E CB 0.785 30.582 29.700 0.161 0.000 1.008 85 E HN 0.288 nan 8.360 nan 0.000 0.420 86 D N 0.800 121.191 120.400 -0.016 0.000 2.339 86 D HA 0.140 4.780 4.640 -0.000 0.000 0.256 86 D C 0.567 176.778 176.300 -0.147 0.000 1.214 86 D CA 0.086 54.042 54.000 -0.073 0.000 0.877 86 D CB 0.986 41.747 40.800 -0.064 0.000 1.111 86 D HN 0.474 nan 8.370 nan 0.000 0.478 87 A N 5.002 127.661 122.820 -0.268 0.000 1.908 87 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 87 A C 2.023 179.321 177.584 -0.478 0.000 1.181 87 A CA 1.543 53.312 52.037 -0.447 0.000 0.627 87 A CB -0.505 18.026 19.000 -0.781 0.000 0.818 87 A HN 0.698 nan 8.150 nan 0.000 0.445 88 K N -0.255 119.834 120.400 -0.518 0.000 2.063 88 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 88 K C 2.258 178.820 176.600 -0.064 0.000 1.048 88 K CA 1.637 57.840 56.287 -0.140 0.000 0.928 88 K CB -0.195 32.318 32.500 0.021 0.000 0.713 88 K HN 0.454 nan 8.250 nan 0.000 0.442 89 S N 0.375 116.023 115.700 -0.086 0.000 2.356 89 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 89 S C 1.962 176.527 174.600 -0.059 0.000 1.032 89 S CA 1.402 59.570 58.200 -0.053 0.000 1.005 89 S CB -0.215 62.958 63.200 -0.044 0.000 0.867 89 S HN 0.130 nan 8.310 nan 0.000 0.449 90 V N 2.038 121.895 119.914 -0.095 0.000 2.295 90 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 90 V C 2.273 178.312 176.094 -0.091 0.000 1.049 90 V CA 1.675 63.897 62.300 -0.130 0.000 1.024 90 V CB -0.744 30.888 31.823 -0.318 0.000 0.648 90 V HN 0.372 nan 8.190 nan 0.000 0.447 91 L N 0.703 121.894 121.223 -0.054 0.000 1.989 91 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 91 L C 2.114 178.932 176.870 -0.087 0.000 1.071 91 L CA 2.284 57.103 54.840 -0.035 0.000 0.749 91 L CB -1.051 41.062 42.059 0.090 0.000 0.890 91 L HN 0.312 nan 8.230 nan 0.000 0.431 92 D N -0.262 120.112 120.400 -0.044 0.000 2.117 92 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 92 D C 2.143 178.409 176.300 -0.057 0.000 0.987 92 D CA 1.451 55.423 54.000 -0.047 0.000 0.829 92 D CB -0.694 40.093 40.800 -0.021 0.000 0.961 92 D HN 0.545 nan 8.370 nan 0.000 0.460 93 G N -0.007 108.765 108.800 -0.047 0.000 2.418 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 93 G C 1.688 176.562 174.900 -0.043 0.000 1.158 93 G CA 1.457 46.537 45.100 -0.032 0.000 0.771 93 G HN 0.250 nan 8.290 nan 0.000 0.545 94 T N 0.767 115.276 114.554 -0.076 0.000 2.777 94 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 94 T C 2.528 177.128 174.700 -0.168 0.000 1.040 94 T CA 1.048 63.080 62.100 -0.113 0.000 1.141 94 T CB -0.191 68.543 68.868 -0.225 0.000 0.868 94 T HN 0.058 nan 8.240 nan 0.000 0.444 95 V N 1.783 121.580 119.914 -0.194 0.000 2.407 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 95 V C 2.898 178.929 176.094 -0.105 0.000 1.055 95 V CA 1.585 63.779 62.300 -0.176 0.000 1.049 95 V CB -1.215 30.513 31.823 -0.159 0.000 0.662 95 V HN 0.525 nan 8.190 nan 0.000 0.455 96 A N -0.180 122.595 122.820 -0.075 0.000 1.883 96 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 96 A C 2.304 179.867 177.584 -0.036 0.000 1.186 96 A CA 2.189 54.198 52.037 -0.046 0.000 0.624 96 A CB -0.490 18.490 19.000 -0.032 0.000 0.822 96 A HN 0.524 nan 8.150 nan 0.000 0.444 97 K N -1.630 118.751 120.400 -0.031 0.000 2.032 97 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 97 K C 2.101 178.690 176.600 -0.018 0.000 1.048 97 K CA 1.787 58.067 56.287 -0.012 0.000 0.927 97 K CB -0.284 32.219 32.500 0.005 0.000 0.712 97 K HN 0.463 nan 8.250 nan 0.000 0.441 98 M N 1.775 121.348 119.600 -0.045 0.000 2.080 98 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 98 M C 1.252 177.530 176.300 -0.037 0.000 1.068 98 M CA 1.722 56.992 55.300 -0.049 0.000 1.109 98 M CB -0.322 32.215 32.600 -0.105 0.000 1.342 98 M HN 0.044 nan 8.290 nan 0.000 0.405 99 N N 0.122 118.796 118.700 -0.043 0.000 2.381 99 N HA 0.005 4.745 4.740 -0.000 0.000 0.182 99 N C 1.376 176.876 175.510 -0.017 0.000 1.025 99 N CA 1.398 54.429 53.050 -0.032 0.000 0.888 99 N CB -0.388 38.077 38.487 -0.036 0.000 0.965 99 N HN 0.540 nan 8.380 nan 0.000 0.438 100 A N 0.220 123.033 122.820 -0.011 0.000 2.195 100 A HA 0.424 4.744 4.320 -0.000 0.000 0.210 100 A C 1.008 178.597 177.584 0.009 0.000 1.165 100 A CA 0.007 52.043 52.037 -0.001 0.000 0.806 100 A CB -0.189 18.812 19.000 0.001 0.000 0.847 100 A HN 0.208 nan 8.150 nan 0.000 0.482 101 A N 0.490 123.316 122.820 0.010 0.000 2.567 101 A HA 0.213 4.533 4.320 -0.000 0.000 0.240 101 A C 0.966 178.566 177.584 0.027 0.000 1.053 101 A CA 0.473 52.525 52.037 0.025 0.000 0.755 101 A CB 0.055 19.070 19.000 0.025 0.000 0.978 101 A HN 0.491 nan 8.150 nan 0.000 0.507 102 K N 0.585 121.010 120.400 0.041 0.000 2.305 102 K HA 0.054 4.374 4.320 -0.000 0.000 0.199 102 K C -0.247 176.386 176.600 0.055 0.000 1.047 102 K CA 1.347 57.660 56.287 0.044 0.000 0.976 102 K CB 0.088 32.617 32.500 0.048 0.000 0.765 102 K HN 0.983 nan 8.250 nan 0.000 0.474 103 D N -1.881 118.561 120.400 0.070 0.000 2.643 103 D HA 0.010 4.650 4.640 -0.000 0.000 0.283 103 D C 0.071 176.382 176.300 0.017 0.000 1.242 103 D CA -0.987 53.055 54.000 0.071 0.000 0.863 103 D CB 0.623 41.527 40.800 0.174 0.000 1.382 103 D HN -0.107 nan 8.370 nan 0.000 0.444 104 K N -0.460 119.873 120.400 -0.112 0.000 2.209 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 104 K C 0.783 177.220 176.600 -0.272 0.000 1.048 104 K CA 0.872 57.005 56.287 -0.256 0.000 0.940 104 K CB -0.299 31.933 32.500 -0.446 0.000 0.729 104 K HN 0.536 nan 8.250 nan 0.000 0.451 105 W N 2.109 123.435 121.300 0.042 0.000 2.418 105 W HA 0.023 4.683 4.660 -0.000 0.000 0.292 105 W C 2.337 178.891 176.519 0.059 0.000 1.213 105 W CA 0.776 58.152 57.345 0.051 0.000 1.283 105 W CB -0.046 29.431 29.460 0.029 0.000 1.119 105 W HN 0.237 nan 8.180 nan 0.000 0.542 106 E N 0.672 121.016 120.200 0.239 0.000 2.107 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 106 E C 2.294 178.970 176.600 0.125 0.000 0.982 106 E CA 1.248 57.742 56.400 0.157 0.000 0.809 106 E CB -0.188 29.582 29.700 0.116 0.000 0.756 106 E HN 0.147 nan 8.360 nan 0.000 0.459 107 A N 1.896 124.771 122.820 0.090 0.000 1.877 107 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 107 A C 2.022 179.677 177.584 0.119 0.000 1.186 107 A CA 1.860 53.941 52.037 0.073 0.000 0.620 107 A CB -0.764 18.251 19.000 0.025 0.000 0.822 107 A HN 0.553 nan 8.150 nan 0.000 0.443 108 E N -0.285 119.984 120.200 0.114 0.000 2.153 108 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 108 E C 1.662 178.415 176.600 0.256 0.000 0.988 108 E CA 1.241 57.733 56.400 0.153 0.000 0.811 108 E CB -0.239 29.534 29.700 0.122 0.000 0.746 108 E HN 0.415 nan 8.360 nan 0.000 0.466 109 K N 0.814 121.377 120.400 0.273 0.000 2.057 109 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 109 K C 2.265 179.017 176.600 0.253 0.000 1.049 109 K CA 1.133 57.594 56.287 0.291 0.000 0.931 109 K CB -0.261 32.347 32.500 0.180 0.000 0.714 109 K HN 0.327 nan 8.250 nan 0.000 0.440 110 I N 0.478 121.171 120.570 0.204 0.000 2.142 110 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 110 I C 2.729 179.004 176.117 0.263 0.000 1.078 110 I CA 1.250 62.662 61.300 0.188 0.000 1.343 110 I CB -0.426 37.638 38.000 0.106 0.000 1.046 110 I HN 0.230 nan 8.210 nan 0.000 0.405 111 H N 1.563 120.713 119.070 0.133 0.000 2.270 111 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 111 H C 2.265 177.732 175.328 0.232 0.000 1.077 111 H CA 1.914 58.050 56.048 0.146 0.000 1.294 111 H CB -0.317 29.488 29.762 0.072 0.000 1.371 111 H HN 0.231 nan 8.280 nan 0.000 0.491 112 I N -0.098 120.669 120.570 0.328 0.000 2.208 112 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 112 I C 2.797 179.083 176.117 0.281 0.000 1.097 112 I CA 1.339 62.769 61.300 0.217 0.000 1.363 112 I CB -0.644 37.422 38.000 0.111 0.000 1.051 112 I HN 0.322 nan 8.210 nan 0.000 0.413 113 G N 0.420 109.409 108.800 0.314 0.000 2.422 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 113 G C 1.588 176.677 174.900 0.313 0.000 1.146 113 G CA 0.390 45.651 45.100 0.270 0.000 0.769 113 G HN 0.345 nan 8.290 nan 0.000 0.547 114 F N 1.591 121.704 119.950 0.272 0.000 2.134 114 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 114 F C 2.801 178.868 175.800 0.446 0.000 1.097 114 F CA 1.411 59.633 58.000 0.371 0.000 1.264 114 F CB -0.096 39.067 39.000 0.272 0.000 1.001 114 F HN -0.001 nan 8.300 nan 0.000 0.479 115 R N -0.072 120.678 120.500 0.416 0.000 2.066 115 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 115 R C 2.275 178.652 176.300 0.128 0.000 1.131 115 R CA 1.799 58.114 56.100 0.359 0.000 0.955 115 R CB -0.618 29.915 30.300 0.389 0.000 0.851 115 R HN 0.433 nan 8.270 nan 0.000 0.432 116 Q N -0.188 119.676 119.800 0.106 0.000 2.124 116 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 116 Q C 2.022 177.988 176.000 -0.056 0.000 0.977 116 Q CA 1.664 57.484 55.803 0.029 0.000 0.850 116 Q CB -0.017 28.746 28.738 0.042 0.000 0.901 116 Q HN 0.366 nan 8.270 nan 0.000 0.429 117 A N -0.704 122.038 122.820 -0.130 0.000 1.943 117 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 117 A C 1.015 178.237 177.584 -0.604 0.000 1.181 117 A CA 0.655 52.458 52.037 -0.390 0.000 0.653 117 A CB -0.069 18.594 19.000 -0.563 0.000 0.833 117 A HN 0.389 nan 8.150 nan 0.000 0.451 118 Y N -0.491 119.702 120.300 -0.178 0.000 2.481 118 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 118 Y C 0.733 176.369 175.900 -0.440 0.000 1.151 118 Y CA -0.547 57.398 58.100 -0.257 0.000 1.238 118 Y CB 0.314 38.534 38.460 -0.400 0.000 1.179 118 Y HN 0.057 nan 8.280 nan 0.000 0.524 119 K N 2.804 122.928 120.400 -0.460 0.000 2.524 119 K HA -0.000 4.320 4.320 -0.000 0.000 0.279 119 K C -2.583 173.637 176.600 -0.635 0.000 0.993 119 K CA -1.415 54.298 56.287 -0.955 0.000 1.030 119 K CB 0.342 32.544 32.500 -0.497 0.000 0.891 119 K HN -0.066 nan 8.250 nan 0.000 0.488 120 P HA -0.073 nan 4.420 nan 0.000 0.266 120 P C -2.239 174.893 177.300 -0.280 0.000 1.193 120 P CA -0.754 62.129 63.100 -0.362 0.000 0.770 120 P CB 0.232 31.768 31.700 -0.274 0.000 0.836 121 P HA 0.037 nan 4.420 nan 0.000 0.255 121 P C 0.735 177.872 177.300 -0.272 0.000 1.427 121 P CA 0.393 63.352 63.100 -0.235 0.000 0.863 121 P CB -0.067 31.512 31.700 -0.202 0.000 1.444 122 I N -0.479 119.936 120.570 -0.258 0.000 2.141 122 I HA 0.027 4.197 4.170 -0.000 0.000 0.236 122 I C 1.623 177.666 176.117 -0.124 0.000 1.071 122 I CA 0.966 62.121 61.300 -0.242 0.000 1.345 122 I CB -0.766 37.137 38.000 -0.162 0.000 1.066 122 I HN 0.135 nan 8.210 nan 0.000 0.406 123 M N 1.381 120.948 119.600 -0.055 0.000 2.367 123 M HA 0.353 4.833 4.480 -0.000 0.000 0.339 123 M C -2.420 173.876 176.300 -0.007 0.000 1.177 123 M CA -1.514 53.809 55.300 0.037 0.000 1.068 123 M CB 1.847 34.551 32.600 0.175 0.000 1.602 123 M HN -0.248 nan 8.290 nan 0.000 0.457 124 P HA -0.047 nan 4.420 nan 0.000 0.268 124 P C 0.813 178.205 177.300 0.154 0.000 1.204 124 P CA -0.279 62.840 63.100 0.031 0.000 0.768 124 P CB 0.464 32.248 31.700 0.140 0.000 0.842 125 V N 1.269 121.232 119.914 0.082 0.000 2.324 125 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 125 V C 1.683 177.881 176.094 0.173 0.000 1.060 125 V CA 2.033 64.419 62.300 0.145 0.000 1.042 125 V CB -1.290 30.585 31.823 0.086 0.000 0.650 125 V HN 0.389 nan 8.190 nan 0.000 0.450 126 N N 0.152 118.904 118.700 0.086 0.000 2.104 126 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 126 N C 1.768 177.247 175.510 -0.052 0.000 1.024 126 N CA 2.446 55.477 53.050 -0.030 0.000 0.853 126 N CB -0.614 37.776 38.487 -0.163 0.000 1.008 126 N HN 0.736 nan 8.380 nan 0.000 0.424 127 Y N -0.357 120.018 120.300 0.125 0.000 2.220 127 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 127 Y C 2.219 178.242 175.900 0.205 0.000 1.129 127 Y CA 0.633 58.816 58.100 0.138 0.000 1.161 127 Y CB -0.555 37.987 38.460 0.137 0.000 0.997 127 Y HN -0.028 nan 8.280 nan 0.000 0.522 128 F N 0.394 120.512 119.950 0.279 0.000 2.102 128 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 128 F C 1.833 177.778 175.800 0.242 0.000 1.105 128 F CA 1.563 59.739 58.000 0.293 0.000 1.239 128 F CB -0.500 38.605 39.000 0.175 0.000 0.991 128 F HN -0.081 nan 8.300 nan 0.000 0.474 129 L N -0.372 120.948 121.223 0.162 0.000 2.291 129 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 129 L C 2.007 178.854 176.870 -0.040 0.000 1.120 129 L CA 1.142 55.997 54.840 0.025 0.000 0.799 129 L CB -0.729 41.387 42.059 0.095 0.000 0.925 129 L HN 0.126 nan 8.230 nan 0.000 0.446 130 D N 0.354 120.742 120.400 -0.020 0.000 2.144 130 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 130 D C 2.082 178.318 176.300 -0.107 0.000 0.978 130 D CA 1.321 55.289 54.000 -0.053 0.000 0.833 130 D CB 0.135 40.908 40.800 -0.044 0.000 0.961 130 D HN 0.213 nan 8.370 nan 0.000 0.470 131 G N 0.408 109.128 108.800 -0.134 0.000 2.402 131 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 131 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 131 G C 1.603 176.271 174.900 -0.386 0.000 1.162 131 G CA 0.331 45.237 45.100 -0.323 0.000 0.777 131 G HN 0.185 nan 8.290 nan 0.000 0.539 132 E N 0.329 120.339 120.200 -0.316 0.000 2.085 132 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 132 E C 2.444 178.963 176.600 -0.135 0.000 0.994 132 E CA 0.705 56.977 56.400 -0.213 0.000 0.801 132 E CB -0.267 29.354 29.700 -0.131 0.000 0.743 132 E HN 0.483 nan 8.360 nan 0.000 0.453 133 R N 0.851 121.280 120.500 -0.118 0.000 2.080 133 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 133 R C 2.181 178.419 176.300 -0.104 0.000 1.137 133 R CA 1.834 57.885 56.100 -0.082 0.000 0.943 133 R CB -0.067 30.192 30.300 -0.067 0.000 0.846 133 R HN 0.200 nan 8.270 nan 0.000 0.431 134 Q N 0.108 119.817 119.800 -0.152 0.000 2.096 134 Q HA -0.040 4.300 4.340 -0.000 0.000 0.197 134 Q C 2.335 178.218 176.000 -0.196 0.000 0.964 134 Q CA 1.334 57.042 55.803 -0.157 0.000 0.838 134 Q CB 0.030 28.669 28.738 -0.166 0.000 0.906 134 Q HN 0.363 nan 8.270 nan 0.000 0.444 135 L N -0.183 120.844 121.223 -0.326 0.000 2.056 135 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 135 L C 2.410 179.153 176.870 -0.212 0.000 1.078 135 L CA 1.147 55.739 54.840 -0.413 0.000 0.749 135 L CB -0.837 40.693 42.059 -0.882 0.000 0.901 135 L HN 0.336 nan 8.230 nan 0.000 0.433 136 G N -0.702 108.034 108.800 -0.106 0.000 2.422 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 136 G C 1.591 176.513 174.900 0.036 0.000 1.146 136 G CA 1.268 46.442 45.100 0.124 0.000 0.769 136 G HN 0.256 nan 8.290 nan 0.000 0.547 137 T N 0.398 114.941 114.554 -0.019 0.000 2.652 137 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 137 T C 2.471 177.157 174.700 -0.023 0.000 1.039 137 T CA 1.593 63.678 62.100 -0.024 0.000 1.153 137 T CB -0.117 68.727 68.868 -0.040 0.000 0.863 137 T HN 0.242 nan 8.240 nan 0.000 0.428 138 R N 0.708 121.188 120.500 -0.034 0.000 2.081 138 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 138 R C 2.206 178.499 176.300 -0.013 0.000 1.131 138 R CA 1.015 57.098 56.100 -0.029 0.000 0.960 138 R CB -1.030 29.244 30.300 -0.044 0.000 0.856 138 R HN 0.297 nan 8.270 nan 0.000 0.436 139 L N 0.119 121.350 121.223 0.014 0.000 2.012 139 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 139 L C 2.023 178.890 176.870 -0.005 0.000 1.073 139 L CA 1.975 56.832 54.840 0.027 0.000 0.748 139 L CB -0.434 41.692 42.059 0.111 0.000 0.891 139 L HN 0.306 nan 8.230 nan 0.000 0.431 140 M N -1.129 118.472 119.600 0.000 0.000 2.117 140 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 140 M C 2.141 178.426 176.300 -0.025 0.000 1.065 140 M CA 1.827 57.117 55.300 -0.018 0.000 1.114 140 M CB -0.502 32.087 32.600 -0.019 0.000 1.361 140 M HN 0.311 nan 8.290 nan 0.000 0.408 141 E N 0.562 120.749 120.200 -0.022 0.000 2.058 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 141 E C 2.021 178.608 176.600 -0.022 0.000 0.997 141 E CA 1.266 57.654 56.400 -0.021 0.000 0.801 141 E CB -0.240 29.448 29.700 -0.019 0.000 0.746 141 E HN 0.485 nan 8.360 nan 0.000 0.450 142 L N 0.248 121.453 121.223 -0.030 0.000 2.056 142 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 142 L C 2.614 179.444 176.870 -0.066 0.000 1.078 142 L CA 1.112 55.926 54.840 -0.044 0.000 0.749 142 L CB -0.272 41.755 42.059 -0.053 0.000 0.901 142 L HN 0.039 nan 8.230 nan 0.000 0.433 143 R N -0.157 120.300 120.500 -0.071 0.000 2.092 143 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 143 R C 1.538 177.865 176.300 0.045 0.000 1.119 143 R CA 0.977 57.035 56.100 -0.070 0.000 0.970 143 R CB -0.172 30.092 30.300 -0.060 0.000 0.864 143 R HN 0.385 nan 8.270 nan 0.000 0.440 144 N N 0.639 119.358 118.700 0.032 0.000 2.398 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 144 N C -0.233 175.306 175.510 0.048 0.000 1.122 144 N CA 0.133 53.208 53.050 0.041 0.000 0.866 144 N CB 0.236 38.682 38.487 -0.069 0.000 0.970 144 N HN 0.042 nan 8.380 nan 0.000 0.462 145 L N 2.278 123.522 121.223 0.034 0.000 2.315 145 L HA 0.181 4.521 4.340 -0.000 0.000 0.283 145 L C 0.019 176.919 176.870 0.050 0.000 1.089 145 L CA 0.128 54.987 54.840 0.033 0.000 0.833 145 L CB -0.023 42.045 42.059 0.014 0.000 1.170 145 L HN 0.135 nan 8.230 nan 0.000 0.442 146 N N 3.726 122.470 118.700 0.075 0.000 2.725 146 N HA -0.341 4.399 4.740 -0.000 0.000 0.251 146 N C 0.711 176.266 175.510 0.075 0.000 1.031 146 N CA 1.179 54.283 53.050 0.089 0.000 0.720 146 N CB -1.522 37.001 38.487 0.060 0.000 0.930 146 N HN 0.788 nan 8.380 nan 0.000 0.543 147 Y N -0.076 120.161 120.300 -0.105 0.000 2.241 147 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 147 Y C 1.499 177.150 175.900 -0.415 0.000 1.166 147 Y CA 1.919 59.829 58.100 -0.318 0.000 1.203 147 Y CB -0.077 38.072 38.460 -0.517 0.000 0.977 147 Y HN 0.399 nan 8.280 nan 0.000 0.529 148 Y N -1.399 118.972 120.300 0.117 0.000 2.458 148 Y HA 0.069 4.619 4.550 -0.000 0.000 0.256 148 Y C 1.728 177.637 175.900 0.014 0.000 1.159 148 Y CA -0.065 58.062 58.100 0.045 0.000 1.261 148 Y CB -0.084 38.434 38.460 0.097 0.000 1.119 148 Y HN 0.025 nan 8.280 nan 0.000 0.524 149 D N 0.244 120.720 120.400 0.126 0.000 2.123 149 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 149 D C 0.579 176.911 176.300 0.055 0.000 0.992 149 D CA 1.344 55.396 54.000 0.086 0.000 0.833 149 D CB -0.497 40.343 40.800 0.067 0.000 0.954 149 D HN 0.098 nan 8.370 nan 0.000 0.455 150 T N 3.003 117.572 114.554 0.025 0.000 2.799 150 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 150 T C -2.272 172.441 174.700 0.022 0.000 0.947 150 T CA -1.187 60.927 62.100 0.023 0.000 1.141 150 T CB 1.307 70.190 68.868 0.024 0.000 0.891 150 T HN -0.073 nan 8.240 nan 0.000 0.533 151 P HA 0.180 nan 4.420 nan 0.000 0.269 151 P C 1.032 178.344 177.300 0.020 0.000 1.209 151 P CA -0.391 62.726 63.100 0.028 0.000 0.776 151 P CB 0.563 32.276 31.700 0.023 0.000 0.876 152 L N 1.123 122.359 121.223 0.021 0.000 2.043 152 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 152 L C 1.985 178.862 176.870 0.013 0.000 1.075 152 L CA 1.701 56.551 54.840 0.016 0.000 0.752 152 L CB -0.604 41.466 42.059 0.019 0.000 0.891 152 L HN 0.401 nan 8.230 nan 0.000 0.432 153 E N -0.003 120.203 120.200 0.009 0.000 2.070 153 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 153 E C 2.017 178.618 176.600 0.003 0.000 1.004 153 E CA 1.605 58.007 56.400 0.003 0.000 0.805 153 E CB -0.160 29.541 29.700 0.001 0.000 0.744 153 E HN 0.494 nan 8.360 nan 0.000 0.451 154 E N -0.291 119.913 120.200 0.007 0.000 2.158 154 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 154 E C 1.878 178.487 176.600 0.014 0.000 0.982 154 E CA 0.269 56.672 56.400 0.005 0.000 0.823 154 E CB -0.004 29.702 29.700 0.010 0.000 0.766 154 E HN 0.162 nan 8.360 nan 0.000 0.468 155 L N 1.509 122.750 121.223 0.030 0.000 2.093 155 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 155 L C 2.129 179.033 176.870 0.056 0.000 1.085 155 L CA 1.636 56.513 54.840 0.063 0.000 0.755 155 L CB -0.361 41.722 42.059 0.040 0.000 0.904 155 L HN 0.013 nan 8.230 nan 0.000 0.435 156 R N -0.461 120.056 120.500 0.028 0.000 2.105 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 156 R C 2.231 178.530 176.300 -0.001 0.000 1.135 156 R CA 1.707 57.820 56.100 0.021 0.000 0.967 156 R CB -0.282 30.024 30.300 0.010 0.000 0.861 156 R HN 0.399 nan 8.270 nan 0.000 0.442 157 K N 0.429 120.817 120.400 -0.020 0.000 2.062 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 157 K C 2.213 178.747 176.600 -0.111 0.000 1.051 157 K CA 1.226 57.480 56.287 -0.053 0.000 0.941 157 K CB 0.019 32.489 32.500 -0.051 0.000 0.719 157 K HN 0.270 nan 8.250 nan 0.000 0.440 158 Q N 0.394 120.116 119.800 -0.129 0.000 2.050 158 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 158 Q C 2.195 177.947 176.000 -0.412 0.000 0.980 158 Q CA 1.279 56.877 55.803 -0.341 0.000 0.840 158 Q CB -0.174 28.410 28.738 -0.257 0.000 0.898 158 Q HN 0.073 nan 8.270 nan 0.000 0.424 159 R N 0.499 120.952 120.500 -0.079 0.000 2.120 159 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 159 R C 0.874 177.171 176.300 -0.004 0.000 1.123 159 R CA 1.684 57.828 56.100 0.073 0.000 0.975 159 R CB -0.617 29.789 30.300 0.178 0.000 0.866 159 R HN 0.394 nan 8.270 nan 0.000 0.446 160 G N -0.230 108.545 108.800 -0.041 0.000 2.165 160 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 160 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 160 G C 0.041 174.940 174.900 -0.002 0.000 1.035 160 G CA 0.170 45.246 45.100 -0.041 0.000 0.744 160 G HN 0.637 nan 8.290 nan 0.000 0.501 161 V N -2.518 117.403 119.914 0.012 0.000 3.083 161 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 161 V C 0.812 176.909 176.094 0.005 0.000 1.077 161 V CA -0.771 61.541 62.300 0.018 0.000 1.073 161 V CB 1.608 33.447 31.823 0.026 0.000 1.081 161 V HN 0.563 nan 8.190 nan 0.000 0.474 162 R N 1.988 122.491 120.500 0.005 0.000 2.229 162 R HA 0.548 4.888 4.340 -0.000 0.000 0.332 162 R C -1.320 174.984 176.300 0.007 0.000 0.989 162 R CA -0.580 55.521 56.100 0.002 0.000 0.842 162 R CB 1.477 31.778 30.300 0.001 0.000 1.119 162 R HN 0.752 nan 8.270 nan 0.000 0.456 163 V N 6.417 126.334 119.914 0.006 0.000 2.439 163 V HA 0.006 4.126 4.120 -0.000 0.000 0.271 163 V C 1.225 177.332 176.094 0.021 0.000 1.040 163 V CA -0.038 62.269 62.300 0.010 0.000 1.002 163 V CB 1.164 32.988 31.823 0.001 0.000 1.000 163 V HN 0.699 nan 8.190 nan 0.000 0.477 164 V N 3.851 123.788 119.914 0.037 0.000 2.575 164 V HA 0.094 4.214 4.120 -0.000 0.000 0.242 164 V C 0.739 176.910 176.094 0.128 0.000 1.045 164 V CA 0.985 63.321 62.300 0.061 0.000 1.065 164 V CB -0.259 31.594 31.823 0.051 0.000 0.717 164 V HN 0.930 nan 8.190 nan 0.000 0.467 165 H N -0.541 118.527 119.070 -0.003 0.000 3.026 165 H HA 0.541 5.097 4.556 -0.000 0.000 0.352 165 H C -1.971 173.357 175.328 0.001 0.000 1.090 165 H CA -0.606 55.441 56.048 -0.001 0.000 1.268 165 H CB 1.843 31.604 29.762 -0.002 0.000 1.816 165 H HN 0.122 nan 8.280 nan 0.000 0.518 166 L N 4.097 124.998 121.223 -0.536 0.000 2.386 166 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 166 L C -0.601 175.960 176.870 -0.514 0.000 0.993 166 L CA -0.527 54.085 54.840 -0.380 0.000 0.819 166 L CB 2.475 44.427 42.059 -0.179 0.000 1.294 166 L HN 0.569 nan 8.230 nan 0.000 0.414 167 Q N 1.669 121.292 119.800 -0.294 0.000 2.359 167 Q HA 0.719 5.059 4.340 -0.000 0.000 0.274 167 Q C -1.630 174.328 176.000 -0.070 0.000 1.074 167 Q CA -0.304 55.397 55.803 -0.170 0.000 0.810 167 Q CB 2.674 31.370 28.738 -0.070 0.000 1.342 167 Q HN 0.734 nan 8.270 nan 0.000 0.427 168 S N 0.000 115.675 115.700 -0.042 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 168 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517