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 2qba_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 Q N 1.332 121.140 119.800 0.013 0.000 1.922 2 Q HA 0.257 4.597 4.340 0.000 0.000 0.201 2 Q C 0.311 176.311 176.000 -0.000 0.000 0.979 2 Q CA 1.574 57.382 55.803 0.010 0.000 0.841 2 Q CB 0.059 28.804 28.738 0.012 0.000 0.903 2 Q HN 1.303 nan 8.270 nan 0.000 0.431 3 V N -0.538 119.376 119.914 0.000 0.000 3.636 3 V HA -0.219 3.901 4.120 0.000 0.000 0.518 3 V C -0.486 175.602 176.094 -0.009 0.000 0.682 3 V CA -0.375 61.921 62.300 -0.006 0.000 2.073 3 V CB -0.873 30.940 31.823 -0.017 0.000 2.488 3 V HN 0.200 nan 8.190 nan 0.000 0.513 4 I N 5.662 126.232 120.570 -0.000 0.000 2.696 4 I HA 0.429 4.599 4.170 0.000 0.000 0.284 4 I C 1.124 177.233 176.117 -0.013 0.000 1.129 4 I CA 0.318 61.620 61.300 0.003 0.000 1.410 4 I CB 0.747 38.761 38.000 0.023 0.000 1.399 4 I HN 0.801 nan 8.210 nan 0.000 0.579 5 L N 4.666 125.879 121.223 -0.017 0.000 2.440 5 L HA 0.147 4.487 4.340 0.000 0.000 0.184 5 L C 0.995 177.850 176.870 -0.024 0.000 1.111 5 L CA 0.374 55.195 54.840 -0.032 0.000 0.910 5 L CB 0.028 42.070 42.059 -0.027 0.000 1.455 5 L HN 0.608 nan 8.230 nan 0.000 0.523 6 L N -2.288 118.917 121.223 -0.030 0.000 4.914 6 L HA 0.221 4.561 4.340 0.000 0.000 0.494 6 L C -0.821 176.034 176.870 -0.025 0.000 0.929 6 L CA 0.201 55.028 54.840 -0.022 0.000 1.912 6 L CB 0.427 42.469 42.059 -0.028 0.000 1.710 6 L HN 0.742 nan 8.230 nan 0.000 0.601 7 D N -1.659 118.725 120.400 -0.028 0.000 4.142 7 D HA 0.104 4.744 4.640 0.000 0.000 0.356 7 D C 0.284 176.576 176.300 -0.013 0.000 1.601 7 D CA 0.119 54.106 54.000 -0.022 0.000 0.970 7 D CB 0.521 41.301 40.800 -0.032 0.000 1.490 7 D HN -0.075 nan 8.370 nan 0.000 0.621 8 K N 0.140 120.536 120.400 -0.006 0.000 1.975 8 K HA 0.171 4.491 4.320 0.000 0.000 0.224 8 K C -0.445 176.165 176.600 0.018 0.000 1.038 8 K CA 1.613 57.907 56.287 0.010 0.000 1.009 8 K CB -0.414 32.098 32.500 0.021 0.000 0.750 8 K HN 0.343 nan 8.250 nan 0.000 0.445 9 V N 0.163 120.099 119.914 0.036 0.000 3.550 9 V HA -0.224 3.896 4.120 0.000 0.000 0.505 9 V C 0.802 176.941 176.094 0.075 0.000 0.682 9 V CA 0.371 62.708 62.300 0.061 0.000 2.053 9 V CB -1.879 29.948 31.823 0.007 0.000 2.480 9 V HN 0.783 nan 8.190 nan 0.000 0.509 10 A N 4.562 127.450 122.820 0.114 0.000 3.291 10 A HA -0.039 4.281 4.320 0.000 0.000 0.157 10 A C 1.131 178.763 177.584 0.080 0.000 0.779 10 A CA 1.518 53.612 52.037 0.094 0.000 1.190 10 A CB -0.457 18.607 19.000 0.106 0.000 0.838 10 A HN 1.162 nan 8.150 nan 0.000 0.524 11 N N 0.136 118.887 118.700 0.085 0.000 2.654 11 N HA 0.189 4.929 4.740 0.000 0.000 0.204 11 N C 0.069 175.624 175.510 0.075 0.000 1.446 11 N CA 1.121 54.213 53.050 0.070 0.000 0.895 11 N CB -0.535 37.990 38.487 0.063 0.000 1.132 11 N HN 0.556 nan 8.380 nan 0.000 0.462 12 L N -6.129 115.138 121.223 0.073 0.000 3.441 12 L HA 0.497 4.837 4.340 0.000 0.000 0.363 12 L C -0.012 176.872 176.870 0.024 0.000 1.333 12 L CA -0.755 54.117 54.840 0.054 0.000 0.926 12 L CB 0.090 42.196 42.059 0.079 0.000 1.304 12 L HN -0.105 nan 8.230 nan 0.000 0.596 13 G N -1.470 107.345 108.800 0.025 0.000 2.600 13 G HA2 0.595 4.555 3.960 0.000 0.000 0.303 13 G HA3 0.595 4.555 3.960 0.000 0.000 0.303 13 G C -0.146 174.759 174.900 0.009 0.000 1.253 13 G CA 0.022 45.127 45.100 0.009 0.000 0.974 13 G HN 0.151 nan 8.290 nan 0.000 0.483 14 S N -1.096 114.606 115.700 0.002 0.000 3.446 14 S HA 0.046 4.516 4.470 0.000 0.000 0.129 14 S C -0.271 174.328 174.600 -0.002 0.000 0.819 14 S CA 0.245 58.447 58.200 0.003 0.000 1.474 14 S CB -0.673 62.530 63.200 0.004 0.000 1.037 14 S HN 1.890 nan 8.310 nan 0.000 0.680 15 L N 1.605 122.825 121.223 -0.005 0.000 2.785 15 L HA -0.003 4.337 4.340 0.000 0.000 0.590 15 L C 0.211 177.079 176.870 -0.004 0.000 1.000 15 L CA 1.819 56.655 54.840 -0.006 0.000 1.306 15 L CB -1.382 40.674 42.059 -0.005 0.000 1.738 15 L HN 1.316 nan 8.230 nan 0.000 0.846 16 G N 3.455 112.255 108.800 -0.001 0.000 2.385 16 G HA2 -0.110 3.850 3.960 0.000 0.000 0.294 16 G HA3 -0.110 3.850 3.960 0.000 0.000 0.294 16 G C -0.370 174.532 174.900 0.004 0.000 1.070 16 G CA 0.490 45.594 45.100 0.006 0.000 1.172 16 G HN 1.089 nan 8.290 nan 0.000 0.516 17 D N -0.423 119.978 120.400 0.003 0.000 2.890 17 D HA 0.330 4.970 4.640 0.000 0.000 0.233 17 D C -0.089 176.213 176.300 0.003 0.000 1.306 17 D CA -0.516 53.486 54.000 0.003 0.000 0.929 17 D CB 1.042 41.843 40.800 0.001 0.000 1.512 17 D HN 0.282 nan 8.370 nan 0.000 0.568 18 Q N 2.332 122.136 119.800 0.008 0.000 2.369 18 Q HA 0.381 4.721 4.340 0.000 0.000 0.247 18 Q C -0.902 175.102 176.000 0.007 0.000 1.083 18 Q CA -0.415 55.393 55.803 0.008 0.000 0.905 18 Q CB 0.497 29.244 28.738 0.015 0.000 1.305 18 Q HN 0.488 nan 8.270 nan 0.000 0.465 19 V N 1.597 121.513 119.914 0.003 0.000 2.540 19 V HA 0.442 4.562 4.120 0.000 0.000 0.302 19 V C -0.229 175.871 176.094 0.010 0.000 1.035 19 V CA -1.295 61.009 62.300 0.008 0.000 0.873 19 V CB 1.695 33.523 31.823 0.008 0.000 0.992 19 V HN 0.636 nan 8.190 nan 0.000 0.428 20 N N 2.399 121.110 118.700 0.018 0.000 2.452 20 N HA 0.359 5.099 4.740 0.000 0.000 0.266 20 N C -0.768 174.765 175.510 0.038 0.000 1.209 20 N CA 0.433 53.498 53.050 0.024 0.000 0.929 20 N CB 1.555 40.057 38.487 0.025 0.000 1.063 20 N HN 0.785 nan 8.380 nan 0.000 0.472 21 V N 3.208 123.149 119.914 0.045 0.000 3.160 21 V HA 0.373 4.493 4.120 0.000 0.000 0.310 21 V C -0.602 175.552 176.094 0.101 0.000 1.181 21 V CA -1.004 61.348 62.300 0.087 0.000 1.047 21 V CB 1.974 33.841 31.823 0.074 0.000 1.068 21 V HN 0.562 nan 8.190 nan 0.000 0.441 22 K N 2.194 122.685 120.400 0.152 0.000 2.401 22 K HA 0.301 4.621 4.320 0.000 0.000 0.278 22 K C 1.065 177.745 176.600 0.133 0.000 1.018 22 K CA 0.482 56.844 56.287 0.125 0.000 0.981 22 K CB 1.087 33.655 32.500 0.113 0.000 0.933 22 K HN 0.811 nan 8.250 nan 0.000 0.477 23 A N 3.313 126.185 122.820 0.086 0.000 2.125 23 A HA -0.105 4.215 4.320 0.000 0.000 0.219 23 A C 1.975 179.616 177.584 0.095 0.000 1.156 23 A CA 1.856 53.938 52.037 0.075 0.000 0.671 23 A CB -0.530 18.499 19.000 0.049 0.000 0.794 23 A HN 0.927 nan 8.150 nan 0.000 0.459 24 G N -2.372 106.490 108.800 0.103 0.000 2.511 24 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 24 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 24 G C 1.427 176.431 174.900 0.175 0.000 1.133 24 G CA 0.896 46.055 45.100 0.099 0.000 0.792 24 G HN 0.470 nan 8.290 nan 0.000 0.539 25 Y N 1.698 122.029 120.300 0.052 0.000 2.286 25 Y HA 0.448 4.998 4.550 0.000 0.000 0.293 25 Y C 1.788 177.758 175.900 0.117 0.000 1.124 25 Y CA -0.291 57.861 58.100 0.086 0.000 1.178 25 Y CB -0.508 37.998 38.460 0.076 0.000 1.010 25 Y HN 0.227 nan 8.280 nan 0.000 0.536 26 A N -0.206 122.743 122.820 0.216 0.000 2.242 26 A HA 0.521 4.841 4.320 0.000 0.000 0.304 26 A C 0.642 178.285 177.584 0.099 0.000 1.100 26 A CA -0.352 51.741 52.037 0.092 0.000 0.860 26 A CB 0.396 19.416 19.000 0.034 0.000 1.168 26 A HN 0.293 nan 8.150 nan 0.000 0.503 27 R N -0.515 120.019 120.500 0.057 0.000 3.722 27 R HA -0.199 4.141 4.340 0.000 0.000 0.284 27 R C 0.069 176.417 176.300 0.080 0.000 1.165 27 R CA 1.649 57.780 56.100 0.051 0.000 0.779 27 R CB -2.152 28.172 30.300 0.041 0.000 1.179 27 R HN 0.944 nan 8.270 nan 0.000 0.491 28 N N -3.457 115.319 118.700 0.127 0.000 1.895 28 N HA 0.090 4.830 4.740 0.000 0.000 0.243 28 N C 0.318 176.007 175.510 0.298 0.000 1.350 28 N CA 0.462 53.615 53.050 0.171 0.000 0.789 28 N CB 0.531 39.115 38.487 0.162 0.000 1.195 28 N HN 0.094 nan 8.380 nan 0.000 0.489 29 F N 0.042 120.052 119.950 0.100 0.000 1.722 29 F HA 0.318 4.845 4.527 0.000 0.000 0.273 29 F C 0.326 176.153 175.800 0.046 0.000 1.184 29 F CA -0.126 57.941 58.000 0.112 0.000 1.299 29 F CB -0.115 39.018 39.000 0.223 0.000 1.836 29 F HN -0.234 nan 8.300 nan 0.000 0.309 30 L N 0.857 122.118 121.223 0.062 0.000 2.447 30 L HA -0.096 4.244 4.340 0.000 0.000 0.225 30 L C 0.710 177.469 176.870 -0.184 0.000 1.148 30 L CA 1.110 55.818 54.840 -0.221 0.000 0.808 30 L CB -0.466 41.359 42.059 -0.390 0.000 0.928 30 L HN 0.169 nan 8.230 nan 0.000 0.448 31 V N -2.677 117.169 119.914 -0.114 0.000 6.580 31 V HA 0.249 4.369 4.120 0.000 0.000 0.148 31 V C -2.027 174.012 176.094 -0.092 0.000 1.377 31 V CA -0.758 61.487 62.300 -0.092 0.000 1.053 31 V CB -0.761 31.035 31.823 -0.046 0.000 2.181 31 V HN -0.136 nan 8.190 nan 0.000 0.312 32 P HA -0.187 nan 4.420 nan 0.000 0.021 32 P C -0.042 177.216 177.300 -0.069 0.000 0.526 32 P CA 1.806 64.885 63.100 -0.035 0.000 1.028 32 P CB -0.413 31.291 31.700 0.006 0.000 1.873 33 Q N -0.637 119.104 119.800 -0.099 0.000 7.557 33 Q HA 0.132 4.472 4.340 0.000 0.000 0.353 33 Q C 0.173 176.097 176.000 -0.127 0.000 0.935 33 Q CA 0.566 56.292 55.803 -0.129 0.000 0.561 33 Q CB -0.332 28.261 28.738 -0.241 0.000 0.368 33 Q HN 0.359 nan 8.270 nan 0.000 0.859 34 G N 1.059 109.770 108.800 -0.149 0.000 2.403 34 G HA2 0.085 4.045 3.960 0.000 0.000 0.393 34 G HA3 0.085 4.045 3.960 0.000 0.000 0.393 34 G C -0.444 174.371 174.900 -0.141 0.000 1.106 34 G CA 0.091 45.121 45.100 -0.117 0.000 1.305 34 G HN -0.021 nan 8.290 nan 0.000 0.628 35 K N -1.102 119.210 120.400 -0.147 0.000 2.613 35 K HA 0.591 4.911 4.320 0.000 0.000 0.209 35 K C 0.457 176.986 176.600 -0.118 0.000 1.556 35 K CA 0.790 56.989 56.287 -0.147 0.000 1.017 35 K CB 1.393 33.758 32.500 -0.225 0.000 1.291 35 K HN 1.713 nan 8.250 nan 0.000 0.629 36 A N 0.243 123.002 122.820 -0.101 0.000 2.515 36 A HA 0.667 4.987 4.320 0.000 0.000 0.292 36 A C -1.803 175.748 177.584 -0.055 0.000 1.065 36 A CA -0.436 51.555 52.037 -0.077 0.000 0.641 36 A CB 1.582 20.521 19.000 -0.102 0.000 1.306 36 A HN -0.064 nan 8.150 nan 0.000 0.441 37 V N 0.626 120.517 119.914 -0.038 0.000 2.777 37 V HA 0.660 4.780 4.120 0.000 0.000 0.306 37 V C -2.937 173.145 176.094 -0.019 0.000 1.112 37 V CA -1.989 60.294 62.300 -0.027 0.000 0.917 37 V CB 2.327 34.139 31.823 -0.018 0.000 1.018 37 V HN 0.730 nan 8.190 nan 0.000 0.426 38 P HA 0.081 nan 4.420 nan 0.000 0.263 38 P C -0.432 176.865 177.300 -0.005 0.000 1.175 38 P CA 0.449 63.542 63.100 -0.013 0.000 0.761 38 P CB 0.498 32.189 31.700 -0.015 0.000 0.794 39 A N 2.878 125.699 122.820 0.002 0.000 3.037 39 A HA 0.230 4.550 4.320 0.000 0.000 0.272 39 A C 0.915 178.506 177.584 0.012 0.000 1.723 39 A CA 0.070 52.114 52.037 0.013 0.000 1.413 39 A CB -1.020 17.989 19.000 0.015 0.000 1.112 39 A HN 0.526 nan 8.150 nan 0.000 0.606 40 T N -2.103 112.456 114.554 0.008 0.000 3.260 40 T HA 0.362 4.712 4.350 0.000 0.000 0.254 40 T C 0.763 175.470 174.700 0.013 0.000 0.951 40 T CA -0.260 61.840 62.100 -0.000 0.000 0.918 40 T CB -0.390 68.465 68.868 -0.021 0.000 1.098 40 T HN 0.580 nan 8.240 nan 0.000 0.563 41 K N 0.739 121.164 120.400 0.041 0.000 5.191 41 K HA -0.268 4.052 4.320 0.000 0.000 0.418 41 K C 1.088 177.777 176.600 0.148 0.000 0.479 41 K CA 2.303 58.637 56.287 0.079 0.000 1.786 41 K CB -1.367 31.168 32.500 0.057 0.000 1.038 41 K HN 0.425 nan 8.250 nan 0.000 0.609 42 K N 1.035 121.488 120.400 0.088 0.000 2.664 42 K HA 0.002 4.322 4.320 0.000 0.000 0.193 42 K C 0.142 176.899 176.600 0.263 0.000 1.028 42 K CA 0.940 57.310 56.287 0.139 0.000 1.005 42 K CB -0.190 32.217 32.500 -0.154 0.000 0.815 42 K HN 0.368 nan 8.250 nan 0.000 0.496 43 N N -0.179 118.633 118.700 0.187 0.000 2.116 43 N HA 0.136 4.876 4.740 0.000 0.000 0.230 43 N C 0.805 176.445 175.510 0.217 0.000 1.326 43 N CA 0.234 53.372 53.050 0.148 0.000 0.867 43 N CB 0.715 39.239 38.487 0.060 0.000 1.174 43 N HN 0.171 nan 8.380 nan 0.000 0.506 44 I N -1.797 118.898 120.570 0.208 0.000 2.910 44 I HA 0.195 4.365 4.170 0.000 0.000 0.283 44 I C 1.266 177.461 176.117 0.130 0.000 0.952 44 I CA -0.298 61.086 61.300 0.140 0.000 2.062 44 I CB 0.314 38.368 38.000 0.090 0.000 1.798 44 I HN -0.320 nan 8.210 nan 0.000 0.410 45 E N 1.037 121.315 120.200 0.131 0.000 2.393 45 E HA -0.177 4.173 4.350 0.000 0.000 0.201 45 E C 1.491 178.204 176.600 0.189 0.000 1.025 45 E CA 1.958 58.432 56.400 0.123 0.000 0.856 45 E CB -0.035 29.727 29.700 0.104 0.000 0.771 45 E HN 0.633 nan 8.360 nan 0.000 0.526 46 F N -1.951 118.053 119.950 0.090 0.000 2.667 46 F HA 0.221 4.748 4.527 0.000 0.000 0.288 46 F C 0.915 176.865 175.800 0.249 0.000 1.086 46 F CA -0.209 57.863 58.000 0.121 0.000 1.297 46 F CB 0.456 39.504 39.000 0.079 0.000 1.059 46 F HN -0.185 nan 8.300 nan 0.000 0.624 47 F N 2.486 122.224 119.950 -0.353 0.000 2.837 47 F HA 0.170 4.697 4.527 0.000 0.000 0.298 47 F C 1.830 177.506 175.800 -0.206 0.000 1.161 47 F CA -0.279 57.460 58.000 -0.434 0.000 1.353 47 F CB 0.094 38.965 39.000 -0.216 0.000 0.951 47 F HN 0.094 nan 8.300 nan 0.000 0.508 48 E N 0.191 120.349 120.200 -0.070 0.000 2.150 48 E HA -0.199 4.151 4.350 0.000 0.000 0.193 48 E C 2.016 178.532 176.600 -0.141 0.000 0.985 48 E CA 1.158 57.517 56.400 -0.067 0.000 0.814 48 E CB -0.486 29.195 29.700 -0.031 0.000 0.752 48 E HN 0.369 nan 8.360 nan 0.000 0.466 49 A N 1.511 124.202 122.820 -0.216 0.000 2.139 49 A HA -0.194 4.126 4.320 0.000 0.000 0.221 49 A C 2.139 179.568 177.584 -0.259 0.000 1.159 49 A CA 1.571 53.470 52.037 -0.229 0.000 0.662 49 A CB -0.570 18.267 19.000 -0.271 0.000 0.796 49 A HN 0.059 nan 8.150 nan 0.000 0.463 50 R N -0.017 120.291 120.500 -0.321 0.000 2.094 50 R HA -0.096 4.244 4.340 0.000 0.000 0.239 50 R C 1.783 177.987 176.300 -0.158 0.000 1.137 50 R CA 1.986 57.919 56.100 -0.279 0.000 0.943 50 R CB -0.478 29.686 30.300 -0.228 0.000 0.850 50 R HN 0.594 nan 8.270 nan 0.000 0.433 51 R N -0.776 119.655 120.500 -0.115 0.000 2.335 51 R HA 0.267 4.607 4.340 0.000 0.000 0.223 51 R C 0.992 177.246 176.300 -0.076 0.000 0.940 51 R CA 0.576 56.630 56.100 -0.077 0.000 1.086 51 R CB 0.505 30.774 30.300 -0.051 0.000 1.073 51 R HN 0.152 nan 8.270 nan 0.000 0.504 52 A N 0.071 122.832 122.820 -0.098 0.000 2.382 52 A HA 0.094 4.414 4.320 0.000 0.000 0.228 52 A C 1.220 178.751 177.584 -0.089 0.000 1.217 52 A CA -0.071 51.915 52.037 -0.085 0.000 0.923 52 A CB 0.394 19.340 19.000 -0.089 0.000 0.979 52 A HN 0.200 nan 8.150 nan 0.000 0.515 53 E N -0.151 119.985 120.200 -0.106 0.000 2.451 53 E HA 0.349 4.699 4.350 0.000 0.000 0.194 53 E C 0.479 177.031 176.600 -0.080 0.000 1.027 53 E CA -0.057 56.283 56.400 -0.099 0.000 0.914 53 E CB 0.038 29.661 29.700 -0.127 0.000 1.054 53 E HN 0.661 nan 8.360 nan 0.000 0.461 54 L N -1.356 119.824 121.223 -0.071 0.000 2.756 54 L HA 0.339 4.679 4.340 0.000 0.000 0.220 54 L C 1.825 178.664 176.870 -0.051 0.000 1.797 54 L CA -0.870 53.935 54.840 -0.058 0.000 2.814 54 L CB -0.703 41.323 42.059 -0.055 0.000 2.634 54 L HN -0.119 nan 8.230 nan 0.000 0.723 55 E N 0.837 121.009 120.200 -0.046 0.000 2.187 55 E HA -0.274 4.076 4.350 0.000 0.000 0.199 55 E C 1.701 178.274 176.600 -0.044 0.000 1.004 55 E CA 1.802 58.177 56.400 -0.043 0.000 0.813 55 E CB 0.059 29.737 29.700 -0.037 0.000 0.736 55 E HN 0.557 nan 8.360 nan 0.000 0.468 56 A N 1.825 124.617 122.820 -0.046 0.000 1.819 56 A HA -0.227 4.093 4.320 0.000 0.000 0.215 56 A C 2.120 179.676 177.584 -0.046 0.000 1.226 56 A CA 2.416 54.426 52.037 -0.044 0.000 0.608 56 A CB -0.605 18.366 19.000 -0.048 0.000 0.877 56 A HN 0.279 nan 8.150 nan 0.000 0.452 57 K N -0.156 120.214 120.400 -0.050 0.000 2.057 57 K HA 0.000 4.320 4.320 0.000 0.000 0.206 57 K C 0.907 177.479 176.600 -0.047 0.000 1.050 57 K CA 1.396 57.654 56.287 -0.048 0.000 0.935 57 K CB -0.702 31.766 32.500 -0.053 0.000 0.715 57 K HN 0.311 nan 8.250 nan 0.000 0.439 58 L N 0.666 121.859 121.223 -0.049 0.000 2.382 58 L HA 0.310 4.650 4.340 0.000 0.000 0.259 58 L C -0.059 176.778 176.870 -0.055 0.000 1.291 58 L CA 0.446 55.256 54.840 -0.050 0.000 1.176 58 L CB 0.260 42.290 42.059 -0.048 0.000 1.373 58 L HN 0.487 nan 8.230 nan 0.000 0.426 59 A N 2.331 125.117 122.820 -0.055 0.000 2.487 59 A HA 0.176 4.496 4.320 0.000 0.000 0.192 59 A C 0.739 178.289 177.584 -0.056 0.000 1.709 59 A CA 0.345 52.345 52.037 -0.061 0.000 1.105 59 A CB -0.083 18.884 19.000 -0.054 0.000 1.081 59 A HN 0.659 nan 8.150 nan 0.000 0.445 60 E N -2.344 117.827 120.200 -0.048 0.000 2.756 60 E HA 0.190 4.540 4.350 0.000 0.000 0.218 60 E C 0.884 177.463 176.600 -0.034 0.000 1.042 60 E CA 0.687 57.063 56.400 -0.040 0.000 1.713 60 E CB -0.438 29.241 29.700 -0.035 0.000 2.443 60 E HN 0.446 nan 8.360 nan 0.000 1.080 61 V N 1.778 121.672 119.914 -0.033 0.000 3.041 61 V HA 0.068 4.189 4.120 0.000 0.000 0.260 61 V C 0.708 176.787 176.094 -0.026 0.000 1.105 61 V CA 0.864 63.147 62.300 -0.028 0.000 1.125 61 V CB -0.391 31.415 31.823 -0.028 0.000 0.730 61 V HN 0.395 nan 8.190 nan 0.000 0.479 62 L N 1.482 122.686 121.223 -0.032 0.000 2.994 62 L HA 0.437 4.777 4.340 0.000 0.000 0.256 62 L C 0.989 177.847 176.870 -0.021 0.000 1.315 62 L CA 0.150 54.973 54.840 -0.029 0.000 1.143 62 L CB -2.304 39.729 42.059 -0.043 0.000 1.530 62 L HN 0.122 nan 8.230 nan 0.000 0.422 63 A N -0.189 122.622 122.820 -0.015 0.000 2.540 63 A HA 0.489 4.809 4.320 0.000 0.000 0.264 63 A C 0.929 178.517 177.584 0.007 0.000 1.080 63 A CA 0.805 52.838 52.037 -0.006 0.000 0.776 63 A CB -0.406 18.591 19.000 -0.006 0.000 1.011 63 A HN 0.910 nan 8.150 nan 0.000 0.514 64 A N 2.331 125.163 122.820 0.020 0.000 2.434 64 A HA 0.668 4.988 4.320 0.000 0.000 0.143 64 A C 1.373 179.001 177.584 0.073 0.000 1.465 64 A CA 0.516 52.579 52.037 0.044 0.000 2.728 64 A CB -0.828 18.203 19.000 0.053 0.000 3.027 64 A HN 1.920 nan 8.150 nan 0.000 1.274 65 A N 0.954 123.851 122.820 0.129 0.000 2.206 65 A HA 0.056 4.376 4.320 0.000 0.000 0.211 65 A C 1.292 179.005 177.584 0.215 0.000 1.158 65 A CA 1.291 53.440 52.037 0.185 0.000 0.761 65 A CB -1.417 17.712 19.000 0.215 0.000 0.801 65 A HN 0.790 nan 8.150 nan 0.000 0.473 66 N N -0.121 118.641 118.700 0.104 0.000 2.443 66 N HA -0.013 4.727 4.740 0.000 0.000 0.184 66 N C 1.054 176.575 175.510 0.019 0.000 1.037 66 N CA 0.885 53.941 53.050 0.009 0.000 0.896 66 N CB -0.069 38.379 38.487 -0.065 0.000 0.959 66 N HN 0.360 nan 8.380 nan 0.000 0.442 67 A N 0.288 123.133 122.820 0.042 0.000 2.564 67 A HA 0.279 4.599 4.320 0.000 0.000 0.279 67 A C 1.718 179.335 177.584 0.055 0.000 1.232 67 A CA -0.622 51.431 52.037 0.028 0.000 0.950 67 A CB 0.180 19.188 19.000 0.013 0.000 1.138 67 A HN 0.034 nan 8.150 nan 0.000 0.526 68 R N 0.142 120.704 120.500 0.103 0.000 2.103 68 R HA -0.194 4.146 4.340 0.000 0.000 0.242 68 R C 2.297 178.691 176.300 0.157 0.000 1.142 68 R CA 1.578 57.774 56.100 0.160 0.000 0.960 68 R CB -0.589 29.873 30.300 0.270 0.000 0.858 68 R HN 0.540 nan 8.270 nan 0.000 0.439 69 A N 1.942 124.836 122.820 0.123 0.000 1.933 69 A HA -0.157 4.163 4.320 0.000 0.000 0.218 69 A C 1.703 179.322 177.584 0.058 0.000 1.175 69 A CA 1.617 53.714 52.037 0.100 0.000 0.628 69 A CB -0.211 18.792 19.000 0.005 0.000 0.814 69 A HN 0.410 nan 8.150 nan 0.000 0.444 70 E N -0.827 119.391 120.200 0.030 0.000 2.479 70 E HA 0.064 4.414 4.350 0.000 0.000 0.193 70 E C 1.066 177.671 176.600 0.009 0.000 1.049 70 E CA 0.527 56.936 56.400 0.014 0.000 0.870 70 E CB 0.126 29.827 29.700 0.002 0.000 0.944 70 E HN 0.511 nan 8.360 nan 0.000 0.492 71 K N 0.440 120.847 120.400 0.013 0.000 2.313 71 K HA 0.217 4.537 4.320 0.000 0.000 0.197 71 K C 0.449 177.025 176.600 -0.039 0.000 1.061 71 K CA -0.114 56.169 56.287 -0.007 0.000 0.980 71 K CB 0.435 32.938 32.500 0.005 0.000 0.888 71 K HN 0.039 nan 8.250 nan 0.000 0.502 72 I N 2.298 122.835 120.570 -0.055 0.000 2.301 72 I HA 0.155 4.325 4.170 0.000 0.000 0.292 72 I C -0.533 175.543 176.117 -0.068 0.000 1.046 72 I CA 0.357 61.583 61.300 -0.123 0.000 1.282 72 I CB -0.022 37.809 38.000 -0.280 0.000 1.409 72 I HN 0.459 nan 8.210 nan 0.000 0.484 73 N N 4.683 123.346 118.700 -0.063 0.000 1.855 73 N HA 0.049 4.789 4.740 0.000 0.000 0.227 73 N C -0.271 175.218 175.510 -0.035 0.000 1.470 73 N CA -0.205 52.824 53.050 -0.035 0.000 0.703 73 N CB 0.003 38.482 38.487 -0.013 0.000 1.030 73 N HN 0.475 nan 8.380 nan 0.000 0.600 74 A N 1.754 124.546 122.820 -0.048 0.000 3.175 74 A HA 0.543 4.863 4.320 0.000 0.000 0.289 74 A C -0.209 177.348 177.584 -0.046 0.000 1.429 74 A CA -0.344 51.669 52.037 -0.040 0.000 1.155 74 A CB -0.562 18.414 19.000 -0.039 0.000 1.169 74 A HN 0.302 nan 8.150 nan 0.000 0.574 75 L N 1.417 122.616 121.223 -0.041 0.000 2.387 75 L HA 0.310 4.650 4.340 0.000 0.000 0.259 75 L C -0.683 176.171 176.870 -0.027 0.000 1.050 75 L CA -0.733 54.083 54.840 -0.041 0.000 0.922 75 L CB 0.890 42.920 42.059 -0.048 0.000 1.280 75 L HN 0.412 nan 8.230 nan 0.000 0.449 76 E N 1.711 121.897 120.200 -0.024 0.000 2.311 76 E HA 0.064 4.414 4.350 0.000 0.000 0.247 76 E C 0.191 176.782 176.600 -0.014 0.000 1.215 76 E CA 0.053 56.444 56.400 -0.016 0.000 0.957 76 E CB -0.376 29.315 29.700 -0.015 0.000 1.020 76 E HN 0.425 nan 8.360 nan 0.000 0.461 77 T N 1.226 115.774 114.554 -0.010 0.000 2.229 77 T HA -0.137 4.213 4.350 0.000 0.000 0.536 77 T C -0.212 174.483 174.700 -0.009 0.000 0.847 77 T CA 0.288 62.384 62.100 -0.006 0.000 2.843 77 T CB -1.036 67.830 68.868 -0.003 0.000 1.698 77 T HN 0.262 nan 8.240 nan 0.000 0.408 78 V N 3.111 123.017 119.914 -0.012 0.000 2.680 78 V HA 0.886 5.006 4.120 0.000 0.000 0.309 78 V C 0.309 176.395 176.094 -0.012 0.000 1.052 78 V CA -0.637 61.653 62.300 -0.016 0.000 0.908 78 V CB 2.634 34.440 31.823 -0.028 0.000 1.001 78 V HN 0.913 nan 8.190 nan 0.000 0.431 79 T N 0.905 115.454 114.554 -0.009 0.000 3.505 79 T HA 0.442 4.792 4.350 0.000 0.000 0.308 79 T C -0.517 174.184 174.700 0.002 0.000 0.767 79 T CA -0.415 61.685 62.100 -0.001 0.000 1.194 79 T CB -0.213 68.665 68.868 0.017 0.000 0.997 79 T HN 0.357 nan 8.240 nan 0.000 0.504 80 I N 1.977 122.538 120.570 -0.015 0.000 3.075 80 I HA 0.162 4.332 4.170 0.000 0.000 0.320 80 I C 0.952 177.083 176.117 0.025 0.000 1.211 80 I CA 0.684 61.981 61.300 -0.005 0.000 1.463 80 I CB 0.297 38.282 38.000 -0.024 0.000 1.308 80 I HN 0.835 nan 8.210 nan 0.000 0.553 81 A N 5.204 128.042 122.820 0.030 0.000 2.323 81 A HA 0.425 4.745 4.320 0.000 0.000 0.305 81 A C 0.197 177.816 177.584 0.058 0.000 1.275 81 A CA -0.365 51.701 52.037 0.048 0.000 0.804 81 A CB 0.850 19.875 19.000 0.041 0.000 1.152 81 A HN 0.640 nan 8.150 nan 0.000 0.487 82 S N 2.849 118.597 115.700 0.079 0.000 2.994 82 S HA 0.150 4.620 4.470 0.000 0.000 0.247 82 S C -0.130 174.557 174.600 0.146 0.000 1.323 82 S CA -0.152 58.104 58.200 0.093 0.000 1.246 82 S CB -0.707 62.550 63.200 0.095 0.000 0.994 82 S HN 0.616 nan 8.310 nan 0.000 0.484 83 K N 1.182 121.664 120.400 0.137 0.000 6.012 83 K HA -0.187 4.133 4.320 0.000 0.000 0.567 83 K C -0.392 176.456 176.600 0.414 0.000 1.451 83 K CA 0.574 56.994 56.287 0.222 0.000 1.465 83 K CB -1.131 31.453 32.500 0.141 0.000 1.828 83 K HN 0.497 nan 8.250 nan 0.000 0.335 84 A N 2.648 125.643 122.820 0.290 0.000 2.253 84 A HA 0.741 5.061 4.320 0.000 0.000 0.316 84 A C 0.735 178.461 177.584 0.236 0.000 1.327 84 A CA 0.572 52.724 52.037 0.192 0.000 0.917 84 A CB 1.346 20.405 19.000 0.097 0.000 1.162 84 A HN 0.849 nan 8.150 nan 0.000 0.535 85 G N 0.339 109.172 108.800 0.054 0.000 2.827 85 G HA2 0.499 4.459 3.960 0.000 0.000 0.202 85 G HA3 0.499 4.459 3.960 0.000 0.000 0.202 85 G C -0.815 173.925 174.900 -0.268 0.000 1.185 85 G CA 0.216 45.336 45.100 0.035 0.000 0.920 85 G HN 0.516 nan 8.290 nan 0.000 0.550 86 D N 0.160 120.434 120.400 -0.211 0.000 2.723 86 D HA -0.154 4.486 4.640 0.000 0.000 0.236 86 D C 0.694 176.930 176.300 -0.108 0.000 1.138 86 D CA 1.628 55.507 54.000 -0.202 0.000 0.676 86 D CB -0.771 39.795 40.800 -0.390 0.000 1.069 86 D HN 0.856 nan 8.370 nan 0.000 0.430 87 E N -1.958 118.215 120.200 -0.045 0.000 3.170 87 E HA -0.294 4.056 4.350 0.000 0.000 0.284 87 E C 0.905 177.481 176.600 -0.040 0.000 0.967 87 E CA 1.303 57.686 56.400 -0.028 0.000 0.919 87 E CB -1.081 28.605 29.700 -0.024 0.000 1.469 87 E HN 0.821 nan 8.360 nan 0.000 0.444 88 G N -1.422 107.342 108.800 -0.059 0.000 2.456 88 G HA2 -0.112 3.848 3.960 0.000 0.000 0.208 88 G HA3 -0.112 3.848 3.960 0.000 0.000 0.208 88 G C 0.139 174.991 174.900 -0.080 0.000 1.004 88 G CA 0.050 45.118 45.100 -0.054 0.000 0.791 88 G HN 0.064 nan 8.290 nan 0.000 0.537 89 K N -1.126 119.191 120.400 -0.138 0.000 1.884 89 K HA 0.911 5.231 4.320 0.000 0.000 0.250 89 K C -0.921 175.530 176.600 -0.248 0.000 1.009 89 K CA -0.653 55.531 56.287 -0.172 0.000 0.925 89 K CB 0.766 33.152 32.500 -0.191 0.000 1.839 89 K HN 0.096 nan 8.250 nan 0.000 0.735 90 L N -0.305 120.735 121.223 -0.306 0.000 2.409 90 L HA 0.362 4.702 4.340 0.000 0.000 0.255 90 L C -0.176 176.445 176.870 -0.414 0.000 1.027 90 L CA -0.235 54.417 54.840 -0.313 0.000 0.834 90 L CB 1.455 43.479 42.059 -0.059 0.000 1.426 90 L HN 0.500 nan 8.230 nan 0.000 0.411 91 F N -0.561 119.394 119.950 0.008 0.000 2.720 91 F HA 0.624 5.151 4.527 0.000 0.000 0.301 91 F C 0.978 176.783 175.800 0.008 0.000 1.103 91 F CA -0.237 57.767 58.000 0.007 0.000 1.291 91 F CB 0.396 39.400 39.000 0.006 0.000 1.086 91 F HN 0.358 nan 8.300 nan 0.000 0.592 92 G N -0.491 108.426 108.800 0.196 0.000 2.759 92 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 92 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 92 G C -1.100 173.851 174.900 0.085 0.000 1.434 92 G CA -0.529 44.644 45.100 0.121 0.000 0.980 92 G HN -0.080 nan 8.290 nan 0.000 0.531 93 S N 0.008 115.745 115.700 0.061 0.000 2.707 93 S HA 0.633 5.103 4.470 0.000 0.000 0.276 93 S C 0.449 175.091 174.600 0.070 0.000 1.179 93 S CA -0.616 57.616 58.200 0.054 0.000 0.992 93 S CB 0.729 63.950 63.200 0.035 0.000 1.030 93 S HN 0.457 nan 8.310 nan 0.000 0.554 94 I N 1.071 121.693 120.570 0.088 0.000 2.577 94 I HA 0.579 4.749 4.170 0.000 0.000 0.300 94 I C 0.935 177.116 176.117 0.106 0.000 0.990 94 I CA -0.027 61.347 61.300 0.123 0.000 1.283 94 I CB 0.676 38.823 38.000 0.244 0.000 1.411 94 I HN 0.786 nan 8.210 nan 0.000 0.515 95 G N 2.162 111.016 108.800 0.090 0.000 2.976 95 G HA2 0.410 4.370 3.960 0.000 0.000 0.276 95 G HA3 0.410 4.370 3.960 0.000 0.000 0.276 95 G C 0.398 175.333 174.900 0.059 0.000 1.207 95 G CA 0.479 45.620 45.100 0.069 0.000 0.803 95 G HN 0.523 nan 8.290 nan 0.000 0.572 96 T N -2.182 112.397 114.554 0.042 0.000 3.039 96 T HA 0.046 4.396 4.350 0.000 0.000 0.250 96 T C 2.057 176.777 174.700 0.033 0.000 1.052 96 T CA 1.011 63.132 62.100 0.035 0.000 1.125 96 T CB -0.010 68.870 68.868 0.020 0.000 0.908 96 T HN 0.408 nan 8.240 nan 0.000 0.473 97 R N 2.189 122.706 120.500 0.028 0.000 2.211 97 R HA -0.177 4.163 4.340 0.000 0.000 0.240 97 R C 1.561 177.876 176.300 0.025 0.000 1.144 97 R CA 2.168 58.282 56.100 0.024 0.000 0.992 97 R CB -0.458 29.854 30.300 0.020 0.000 0.869 97 R HN 0.730 nan 8.270 nan 0.000 0.462 98 D N -0.868 119.547 120.400 0.025 0.000 2.333 98 D HA -0.068 4.572 4.640 0.000 0.000 0.208 98 D C 1.591 177.902 176.300 0.018 0.000 0.984 98 D CA 0.129 54.138 54.000 0.016 0.000 0.873 98 D CB 0.099 40.904 40.800 0.009 0.000 0.935 98 D HN 0.127 nan 8.370 nan 0.000 0.521 99 I N 1.777 122.371 120.570 0.041 0.000 2.163 99 I HA -0.178 3.992 4.170 0.000 0.000 0.243 99 I C 2.355 178.530 176.117 0.098 0.000 1.085 99 I CA 1.421 62.772 61.300 0.085 0.000 1.347 99 I CB -1.402 36.685 38.000 0.144 0.000 1.044 99 I HN 0.217 nan 8.210 nan 0.000 0.408 100 A N -0.517 122.358 122.820 0.091 0.000 2.195 100 A HA -0.085 4.236 4.320 0.000 0.000 0.210 100 A C 1.911 179.512 177.584 0.027 0.000 1.165 100 A CA 0.865 52.946 52.037 0.074 0.000 0.806 100 A CB -0.472 18.578 19.000 0.084 0.000 0.847 100 A HN 0.388 nan 8.150 nan 0.000 0.482 101 D N -0.362 120.049 120.400 0.020 0.000 2.333 101 D HA 0.197 4.837 4.640 0.000 0.000 0.208 101 D C 1.404 177.701 176.300 -0.006 0.000 0.984 101 D CA 0.763 54.767 54.000 0.006 0.000 0.873 101 D CB -0.009 40.796 40.800 0.008 0.000 0.935 101 D HN 0.285 nan 8.370 nan 0.000 0.521 102 A N 0.049 122.863 122.820 -0.011 0.000 2.305 102 A HA 0.293 4.613 4.320 0.000 0.000 0.236 102 A C 0.907 178.469 177.584 -0.036 0.000 1.392 102 A CA 0.611 52.633 52.037 -0.025 0.000 1.205 102 A CB -0.736 18.243 19.000 -0.035 0.000 0.881 102 A HN 0.258 nan 8.150 nan 0.000 0.558 103 V N -5.227 114.669 119.914 -0.030 0.000 3.218 103 V HA 0.098 4.218 4.120 0.000 0.000 0.212 103 V C 1.013 177.092 176.094 -0.024 0.000 1.596 103 V CA 0.533 62.811 62.300 -0.036 0.000 1.113 103 V CB -0.950 30.841 31.823 -0.053 0.000 1.081 103 V HN 0.313 nan 8.190 nan 0.000 0.483 104 T N 1.914 116.458 114.554 -0.017 0.000 2.708 104 T HA 0.456 4.806 4.350 0.000 0.000 0.257 104 T C 0.681 175.374 174.700 -0.011 0.000 1.002 104 T CA 1.815 63.909 62.100 -0.011 0.000 1.269 104 T CB -0.179 68.686 68.868 -0.005 0.000 0.966 104 T HN 1.801 nan 8.240 nan 0.000 0.534 105 A N 3.452 126.264 122.820 -0.012 0.000 2.399 105 A HA 0.474 4.794 4.320 0.000 0.000 0.213 105 A C 1.207 178.783 177.584 -0.012 0.000 2.833 105 A CA 0.393 52.424 52.037 -0.011 0.000 1.515 105 A CB -0.815 18.178 19.000 -0.012 0.000 0.489 105 A HN 1.277 nan 8.150 nan 0.000 0.514 106 A N -0.547 122.264 122.820 -0.015 0.000 2.564 106 A HA 0.560 4.880 4.320 0.000 0.000 0.279 106 A C 1.844 179.419 177.584 -0.015 0.000 1.232 106 A CA 1.236 53.264 52.037 -0.015 0.000 0.950 106 A CB -0.514 18.475 19.000 -0.018 0.000 1.138 106 A HN 2.306 nan 8.150 nan 0.000 0.526 107 G N -0.973 107.819 108.800 -0.014 0.000 2.320 107 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 107 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 107 G C 0.358 175.248 174.900 -0.016 0.000 1.033 107 G CA 0.236 45.328 45.100 -0.013 0.000 0.620 107 G HN 0.980 nan 8.290 nan 0.000 0.517 108 V N 0.894 120.795 119.914 -0.022 0.000 2.607 108 V HA 0.741 4.861 4.120 0.000 0.000 0.289 108 V C 0.305 176.378 176.094 -0.034 0.000 1.053 108 V CA 0.129 62.411 62.300 -0.030 0.000 0.996 108 V CB 1.444 33.244 31.823 -0.038 0.000 0.995 108 V HN 0.516 nan 8.190 nan 0.000 0.476 109 E N 1.224 121.402 120.200 -0.037 0.000 2.447 109 E HA 0.740 5.090 4.350 0.000 0.000 0.279 109 E C -0.787 175.787 176.600 -0.043 0.000 1.053 109 E CA -0.516 55.863 56.400 -0.035 0.000 0.840 109 E CB 2.443 32.136 29.700 -0.012 0.000 1.409 109 E HN 0.509 nan 8.360 nan 0.000 0.461 110 V N -2.697 117.200 119.914 -0.028 0.000 4.821 110 V HA 0.989 5.109 4.120 0.000 0.000 0.304 110 V C -0.783 175.409 176.094 0.162 0.000 1.525 110 V CA -0.449 61.856 62.300 0.009 0.000 0.847 110 V CB 0.503 32.175 31.823 -0.251 0.000 1.269 110 V HN 0.734 nan 8.190 nan 0.000 0.454 111 A N -0.122 122.967 122.820 0.449 0.000 2.346 111 A HA 0.859 5.179 4.320 0.000 0.000 0.313 111 A C 0.202 177.964 177.584 0.297 0.000 1.140 111 A CA -0.029 52.199 52.037 0.318 0.000 0.826 111 A CB 1.762 20.880 19.000 0.197 0.000 1.332 111 A HN 1.066 nan 8.150 nan 0.000 0.457 112 K N -1.089 119.374 120.400 0.105 0.000 2.391 112 K HA 0.227 4.547 4.320 0.000 0.000 0.197 112 K C 0.586 177.175 176.600 -0.017 0.000 1.087 112 K CA 1.085 57.415 56.287 0.071 0.000 1.012 112 K CB 0.564 33.093 32.500 0.047 0.000 0.925 112 K HN 0.245 nan 8.250 nan 0.000 0.547 113 S N 1.621 117.272 115.700 -0.081 0.000 2.671 113 S HA 0.091 4.561 4.470 0.000 0.000 0.220 113 S C -0.548 173.918 174.600 -0.223 0.000 0.951 113 S CA -0.139 57.990 58.200 -0.119 0.000 0.932 113 S CB -0.132 63.006 63.200 -0.103 0.000 0.777 113 S HN 0.272 nan 8.310 nan 0.000 0.508 114 E N 2.123 122.089 120.200 -0.389 0.000 2.256 114 E HA 0.408 4.758 4.350 0.000 0.000 0.243 114 E C 0.042 176.392 176.600 -0.417 0.000 0.925 114 E CA -0.437 55.570 56.400 -0.654 0.000 0.748 114 E CB 0.703 29.418 29.700 -1.641 0.000 1.206 114 E HN 0.218 nan 8.360 nan 0.000 0.428 115 V N -0.094 119.725 119.914 -0.159 0.000 3.426 115 V HA 0.795 4.915 4.120 0.000 0.000 0.305 115 V C -0.503 175.599 176.094 0.013 0.000 1.350 115 V CA -1.226 61.067 62.300 -0.012 0.000 1.013 115 V CB 2.166 34.004 31.823 0.025 0.000 1.191 115 V HN 0.373 nan 8.190 nan 0.000 0.479 116 R N -0.090 120.439 120.500 0.048 0.000 3.124 116 R HA 0.635 4.975 4.340 0.000 0.000 0.212 116 R C -2.113 174.206 176.300 0.032 0.000 1.677 116 R CA -0.121 55.992 56.100 0.022 0.000 1.186 116 R CB -0.269 30.044 30.300 0.022 0.000 1.571 116 R HN 0.864 nan 8.270 nan 0.000 0.583 117 L N 3.971 125.205 121.223 0.017 0.000 2.491 117 L HA 0.482 4.822 4.340 0.000 0.000 0.267 117 L C -1.503 175.359 176.870 -0.014 0.000 0.971 117 L CA -1.806 53.036 54.840 0.003 0.000 0.857 117 L CB 2.308 44.383 42.059 0.027 0.000 1.226 117 L HN 0.234 nan 8.230 nan 0.000 0.408 118 P HA -0.112 nan 4.420 nan 0.000 0.217 118 P C 0.063 177.350 177.300 -0.022 0.000 1.151 118 P CA 1.549 64.632 63.100 -0.028 0.000 0.849 118 P CB 0.399 32.079 31.700 -0.033 0.000 0.787 119 N N -2.724 115.962 118.700 -0.023 0.000 2.289 119 N HA 0.476 5.216 4.740 0.000 0.000 0.109 119 N C -0.147 175.356 175.510 -0.013 0.000 1.647 119 N CA -0.016 53.023 53.050 -0.018 0.000 1.181 119 N CB -0.016 38.458 38.487 -0.022 0.000 1.080 119 N HN -0.061 nan 8.380 nan 0.000 0.310 120 G N -0.036 108.753 108.800 -0.018 0.000 2.741 120 G HA2 0.430 4.390 3.960 0.000 0.000 0.293 120 G HA3 0.430 4.390 3.960 0.000 0.000 0.293 120 G C -1.159 173.722 174.900 -0.032 0.000 1.457 120 G CA -0.414 44.680 45.100 -0.010 0.000 1.098 120 G HN 0.233 nan 8.290 nan 0.000 0.536 121 V N 3.782 123.667 119.914 -0.049 0.000 2.479 121 V HA -0.044 4.076 4.120 0.000 0.000 0.284 121 V C 1.062 177.131 176.094 -0.042 0.000 0.981 121 V CA 0.114 62.354 62.300 -0.100 0.000 1.139 121 V CB -0.892 30.826 31.823 -0.175 0.000 0.947 121 V HN 0.540 nan 8.190 nan 0.000 0.468 122 L N 5.984 127.180 121.223 -0.046 0.000 2.348 122 L HA 0.247 4.587 4.340 0.000 0.000 0.200 122 L C 1.121 177.978 176.870 -0.022 0.000 1.154 122 L CA 0.121 54.944 54.840 -0.029 0.000 0.856 122 L CB -0.103 41.936 42.059 -0.033 0.000 1.297 122 L HN 0.439 nan 8.230 nan 0.000 0.550 123 R N 0.581 121.067 120.500 -0.024 0.000 2.291 123 R HA 0.378 4.718 4.340 0.000 0.000 0.333 123 R C -0.441 175.841 176.300 -0.030 0.000 1.082 123 R CA 0.093 56.178 56.100 -0.026 0.000 0.948 123 R CB -0.415 29.855 30.300 -0.050 0.000 1.009 123 R HN 0.777 nan 8.270 nan 0.000 0.460 124 T N -1.161 113.385 114.554 -0.014 0.000 2.636 124 T HA 0.219 4.569 4.350 0.000 0.000 0.232 124 T C 0.496 175.203 174.700 0.012 0.000 1.011 124 T CA 0.240 62.333 62.100 -0.012 0.000 1.264 124 T CB 0.935 69.790 68.868 -0.022 0.000 1.814 124 T HN 0.431 nan 8.240 nan 0.000 0.433 125 T N -0.853 113.711 114.554 0.017 0.000 3.830 125 T HA 0.209 4.559 4.350 0.000 0.000 0.283 125 T C 0.807 175.531 174.700 0.040 0.000 0.919 125 T CA 0.997 63.121 62.100 0.039 0.000 0.712 125 T CB -1.121 67.769 68.868 0.036 0.000 1.177 125 T HN 0.970 nan 8.240 nan 0.000 0.879 126 G N 1.804 110.615 108.800 0.018 0.000 2.707 126 G HA2 0.192 4.152 3.960 0.000 0.000 0.231 126 G HA3 0.192 4.152 3.960 0.000 0.000 0.231 126 G C -0.087 174.836 174.900 0.037 0.000 1.246 126 G CA 0.003 45.113 45.100 0.017 0.000 0.852 126 G HN 0.497 nan 8.290 nan 0.000 0.584 127 E N 0.513 120.736 120.200 0.039 0.000 3.102 127 E HA -0.164 4.186 4.350 0.000 0.000 0.235 127 E C -0.067 176.587 176.600 0.090 0.000 0.995 127 E CA 0.263 56.699 56.400 0.060 0.000 0.950 127 E CB -0.117 29.607 29.700 0.041 0.000 0.905 127 E HN 0.500 nan 8.360 nan 0.000 0.553 128 H N 4.106 123.184 119.070 0.013 0.000 2.690 128 H HA 0.212 4.768 4.556 0.000 0.000 0.314 128 H C -0.792 174.548 175.328 0.020 0.000 1.069 128 H CA -0.135 55.923 56.048 0.016 0.000 1.436 128 H CB 0.472 30.246 29.762 0.020 0.000 1.462 128 H HN 0.388 nan 8.280 nan 0.000 0.511 129 E N 3.703 124.123 120.200 0.366 0.000 2.176 129 E HA 0.385 4.735 4.350 0.000 0.000 0.267 129 E C -0.803 175.965 176.600 0.279 0.000 0.893 129 E CA -0.790 55.755 56.400 0.242 0.000 0.761 129 E CB 2.101 31.861 29.700 0.101 0.000 1.133 129 E HN 0.375 nan 8.360 nan 0.000 0.409 130 V N 0.604 120.638 119.914 0.200 0.000 2.666 130 V HA 0.209 4.329 4.120 0.000 0.000 0.269 130 V C -0.222 175.962 176.094 0.149 0.000 0.926 130 V CA -1.076 61.325 62.300 0.169 0.000 1.035 130 V CB 0.743 32.663 31.823 0.163 0.000 1.099 130 V HN 0.596 nan 8.190 nan 0.000 0.519 131 S N 2.560 118.336 115.700 0.126 0.000 3.712 131 S HA -0.037 4.433 4.470 0.000 0.000 0.442 131 S C 0.200 174.931 174.600 0.218 0.000 1.086 131 S CA 0.202 58.506 58.200 0.173 0.000 1.356 131 S CB -0.595 62.680 63.200 0.124 0.000 0.876 131 S HN 0.656 nan 8.310 nan 0.000 0.547 132 F N 4.336 124.340 119.950 0.091 0.000 2.514 132 F HA -0.043 4.484 4.527 0.000 0.000 0.319 132 F C 1.204 177.065 175.800 0.101 0.000 1.282 132 F CA 0.149 58.191 58.000 0.070 0.000 1.052 132 F CB -0.109 38.916 39.000 0.040 0.000 1.479 132 F HN 0.487 nan 8.300 nan 0.000 0.659 133 Q N 5.342 125.094 119.800 -0.079 0.000 2.452 133 Q HA 0.057 4.397 4.340 0.000 0.000 0.230 133 Q C 0.722 176.576 176.000 -0.244 0.000 1.180 133 Q CA 0.017 55.814 55.803 -0.011 0.000 0.914 133 Q CB 1.023 29.830 28.738 0.115 0.000 1.408 133 Q HN 0.650 nan 8.270 nan 0.000 0.520 134 V N 4.409 124.172 119.914 -0.252 0.000 2.488 134 V HA -0.045 4.075 4.120 0.000 0.000 0.246 134 V C 0.109 176.003 176.094 -0.335 0.000 1.046 134 V CA 1.488 63.588 62.300 -0.333 0.000 1.053 134 V CB -0.037 31.694 31.823 -0.155 0.000 0.679 134 V HN 0.771 nan 8.190 nan 0.000 0.458 135 H N -1.935 117.099 119.070 -0.061 0.000 2.855 135 H HA 0.422 4.978 4.556 0.000 0.000 0.363 135 H C 0.225 175.544 175.328 -0.015 0.000 1.185 135 H CA -0.400 55.624 56.048 -0.040 0.000 1.174 135 H CB 1.711 31.447 29.762 -0.043 0.000 1.857 135 H HN -0.019 nan 8.280 nan 0.000 0.565 136 S N 1.474 117.273 115.700 0.164 0.000 4.053 136 S HA 0.014 4.484 4.470 0.000 0.000 0.184 136 S C 0.762 175.413 174.600 0.086 0.000 1.324 136 S CA 0.653 58.924 58.200 0.117 0.000 0.956 136 S CB -0.521 62.732 63.200 0.088 0.000 1.503 136 S HN 0.708 nan 8.310 nan 0.000 0.440 137 E N 0.329 120.552 120.200 0.039 0.000 1.555 137 E HA -0.099 4.251 4.350 0.000 0.000 0.232 137 E C -0.242 175.968 176.600 -0.651 0.000 1.063 137 E CA 0.310 56.614 56.400 -0.160 0.000 1.393 137 E CB -0.248 29.382 29.700 -0.117 0.000 4.318 137 E HN 0.285 nan 8.360 nan 0.000 0.821 138 V N 1.796 121.473 119.914 -0.394 0.000 2.432 138 V HA 0.643 4.763 4.120 0.000 0.000 0.271 138 V C 0.385 176.312 176.094 -0.278 0.000 1.046 138 V CA -0.466 61.571 62.300 -0.437 0.000 0.945 138 V CB 0.042 31.797 31.823 -0.114 0.000 0.992 138 V HN 0.258 nan 8.190 nan 0.000 0.471 139 F N 3.329 123.316 119.950 0.062 0.000 2.906 139 F HA 1.004 5.531 4.527 0.000 0.000 0.191 139 F C 0.977 176.847 175.800 0.116 0.000 1.351 139 F CA -0.237 57.803 58.000 0.065 0.000 0.928 139 F CB 0.231 39.261 39.000 0.049 0.000 2.092 139 F HN 0.952 nan 8.300 nan 0.000 0.523 140 A N -0.421 122.615 122.820 0.359 0.000 3.264 140 A HA 0.496 4.816 4.320 0.000 0.000 0.250 140 A C -2.062 175.636 177.584 0.190 0.000 1.008 140 A CA -1.118 51.061 52.037 0.237 0.000 0.545 140 A CB -0.145 19.010 19.000 0.260 0.000 1.706 140 A HN 0.508 nan 8.150 nan 0.000 0.847 141 K N -0.568 119.917 120.400 0.143 0.000 2.535 141 K HA 0.654 4.974 4.320 0.000 0.000 0.251 141 K C -1.537 175.108 176.600 0.076 0.000 0.942 141 K CA -0.368 55.981 56.287 0.104 0.000 0.798 141 K CB 2.319 34.862 32.500 0.073 0.000 1.267 141 K HN 0.991 nan 8.250 nan 0.000 0.434 142 V N 3.799 123.757 119.914 0.073 0.000 2.419 142 V HA 0.429 4.549 4.120 0.000 0.000 0.287 142 V C -0.339 175.749 176.094 -0.011 0.000 1.017 142 V CA -0.858 61.454 62.300 0.019 0.000 0.844 142 V CB 0.713 32.553 31.823 0.029 0.000 1.011 142 V HN 0.754 nan 8.190 nan 0.000 0.429 143 I N 3.074 123.636 120.570 -0.013 0.000 2.395 143 I HA 0.808 4.978 4.170 0.000 0.000 0.289 143 I C -0.527 175.568 176.117 -0.037 0.000 1.023 143 I CA -0.418 60.885 61.300 0.004 0.000 1.350 143 I CB 1.349 39.359 38.000 0.017 0.000 1.409 143 I HN 0.253 nan 8.210 nan 0.000 0.507 144 V N 4.473 124.390 119.914 0.006 0.000 2.888 144 V HA 0.446 4.566 4.120 0.000 0.000 0.309 144 V C -0.921 175.234 176.094 0.102 0.000 1.114 144 V CA -0.598 61.702 62.300 -0.001 0.000 0.940 144 V CB 2.273 33.994 31.823 -0.170 0.000 1.021 144 V HN 0.843 nan 8.190 nan 0.000 0.426 145 N N 1.757 120.498 118.700 0.069 0.000 2.621 145 N HA 0.412 5.152 4.740 0.000 0.000 0.271 145 N C -0.818 174.729 175.510 0.061 0.000 1.181 145 N CA -0.291 52.801 53.050 0.070 0.000 0.805 145 N CB 1.955 40.472 38.487 0.049 0.000 1.351 145 N HN 0.417 nan 8.380 nan 0.000 0.539 146 V N 2.099 122.057 119.914 0.074 0.000 2.599 146 V HA 0.230 4.350 4.120 0.000 0.000 0.300 146 V C 0.580 176.713 176.094 0.066 0.000 1.034 146 V CA 0.271 62.614 62.300 0.073 0.000 1.115 146 V CB 0.199 32.072 31.823 0.082 0.000 0.934 146 V HN 0.319 nan 8.190 nan 0.000 0.485 147 V N 2.759 122.715 119.914 0.069 0.000 3.076 147 V HA 0.861 4.981 4.120 0.000 0.000 0.311 147 V C 0.160 176.302 176.094 0.081 0.000 1.346 147 V CA -0.643 61.696 62.300 0.065 0.000 1.056 147 V CB 1.678 33.527 31.823 0.044 0.000 1.093 147 V HN 0.955 nan 8.190 nan 0.000 0.468 148 A N -0.086 122.775 122.820 0.069 0.000 2.264 148 A HA 0.683 5.003 4.320 0.000 0.000 0.304 148 A C 0.206 177.806 177.584 0.026 0.000 1.100 148 A CA -0.438 51.638 52.037 0.064 0.000 0.839 148 A CB 0.189 19.229 19.000 0.066 0.000 1.121 148 A HN 0.921 nan 8.150 nan 0.000 0.496 149 E N 0.000 120.201 120.200 0.001 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 149 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440