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 3lhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLDDNIA DDVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.562 176.600 -0.063 0.000 0.988 1 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.204 0.000 1.064 2 V N 4.326 124.198 119.914 -0.070 0.000 2.347 2 V HA 0.428 4.550 4.120 0.003 0.000 0.280 2 V C -0.268 175.820 176.094 -0.009 0.000 1.021 2 V CA -0.606 61.711 62.300 0.027 0.000 0.847 2 V CB 0.320 32.166 31.823 0.038 0.000 0.990 2 V HN 0.564 nan 8.190 nan 0.000 0.444 3 F N 2.654 122.611 119.950 0.011 0.000 2.406 3 F HA 0.334 4.862 4.527 0.003 0.000 0.327 3 F C 1.165 176.942 175.800 -0.038 0.000 1.153 3 F CA -0.086 57.886 58.000 -0.047 0.000 1.218 3 F CB 0.660 39.577 39.000 -0.138 0.000 1.215 3 F HN 0.430 nan 8.300 nan 0.000 0.570 4 E N 1.233 121.508 120.200 0.124 0.000 2.283 4 E HA 0.189 4.541 4.350 0.003 0.000 0.271 4 E C 0.956 177.522 176.600 -0.057 0.000 1.031 4 E CA -0.532 55.901 56.400 0.055 0.000 0.868 4 E CB 1.104 30.822 29.700 0.029 0.000 1.094 4 E HN 0.572 nan 8.360 nan 0.000 0.401 5 R N 1.346 121.785 120.500 -0.102 0.000 2.122 5 R HA -0.207 4.135 4.340 0.003 0.000 0.236 5 R C 1.858 178.055 176.300 -0.172 0.000 1.129 5 R CA 2.526 58.483 56.100 -0.239 0.000 0.925 5 R CB -0.459 29.837 30.300 -0.006 0.000 0.850 5 R HN 0.602 nan 8.270 nan 0.000 0.431 6 c N 0.498 119.063 118.600 -0.059 0.000 2.435 6 c HA -0.031 4.541 4.570 0.003 0.000 0.279 6 c C 2.565 176.640 174.090 -0.024 0.000 1.321 6 c CA 0.762 57.072 56.329 -0.032 0.000 1.752 6 c CB -0.862 41.644 42.510 -0.006 0.000 1.959 6 c HN 0.668 nan 8.230 nan 0.000 0.500 7 E N 0.747 120.950 120.200 0.006 0.000 2.077 7 E HA -0.234 4.118 4.350 0.003 0.000 0.193 7 E C 2.049 178.696 176.600 0.080 0.000 0.989 7 E CA 1.114 57.558 56.400 0.073 0.000 0.800 7 E CB -0.176 29.596 29.700 0.121 0.000 0.746 7 E HN 0.540 nan 8.360 nan 0.000 0.452 8 L N 0.815 122.009 121.223 -0.047 0.000 2.072 8 L HA 0.024 4.366 4.340 0.003 0.000 0.205 8 L C 2.314 179.029 176.870 -0.259 0.000 1.079 8 L CA 1.951 56.564 54.840 -0.379 0.000 0.752 8 L CB -0.629 41.016 42.059 -0.690 0.000 0.906 8 L HN 0.170 nan 8.230 nan 0.000 0.436 9 A N -0.151 122.568 122.820 -0.169 0.000 1.883 9 A HA -0.247 4.075 4.320 0.003 0.000 0.217 9 A C 2.443 179.994 177.584 -0.055 0.000 1.186 9 A CA 2.015 54.002 52.037 -0.083 0.000 0.624 9 A CB -0.586 18.393 19.000 -0.036 0.000 0.822 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 R N -1.140 119.336 120.500 -0.041 0.000 2.092 10 R HA -0.069 4.273 4.340 0.003 0.000 0.231 10 R C 2.267 178.548 176.300 -0.031 0.000 1.119 10 R CA 1.673 57.761 56.100 -0.020 0.000 0.970 10 R CB -0.654 29.645 30.300 -0.002 0.000 0.864 10 R HN 0.565 nan 8.270 nan 0.000 0.440 11 T N 1.731 116.257 114.554 -0.047 0.000 2.708 11 T HA -0.088 4.264 4.350 0.003 0.000 0.266 11 T C 1.901 176.542 174.700 -0.097 0.000 1.037 11 T CA 1.011 63.077 62.100 -0.057 0.000 1.146 11 T CB -0.133 68.700 68.868 -0.058 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.537 121.679 121.223 -0.135 0.000 2.046 12 L HA -0.084 4.258 4.340 0.003 0.000 0.208 12 L C 2.724 179.526 176.870 -0.113 0.000 1.077 12 L CA 1.343 56.094 54.840 -0.148 0.000 0.747 12 L CB -0.484 41.490 42.059 -0.143 0.000 0.896 12 L HN 0.229 nan 8.230 nan 0.000 0.432 13 K N 0.402 120.765 120.400 -0.063 0.000 2.026 13 K HA -0.221 4.101 4.320 0.003 0.000 0.208 13 K C 2.335 178.912 176.600 -0.038 0.000 1.048 13 K CA 1.352 57.620 56.287 -0.031 0.000 0.929 13 K CB -0.041 32.454 32.500 -0.007 0.000 0.713 13 K HN 0.071 nan 8.250 nan 0.000 0.439 14 R N 0.387 120.864 120.500 -0.039 0.000 2.127 14 R HA -0.060 4.282 4.340 0.003 0.000 0.238 14 R C 1.808 178.079 176.300 -0.048 0.000 1.134 14 R CA 1.110 57.191 56.100 -0.033 0.000 0.975 14 R CB -0.072 30.214 30.300 -0.024 0.000 0.865 14 R HN 0.250 nan 8.270 nan 0.000 0.447 15 L N -0.445 120.731 121.223 -0.078 0.000 2.599 15 L HA 0.171 4.513 4.340 0.003 0.000 0.230 15 L C 0.908 177.694 176.870 -0.140 0.000 1.141 15 L CA 0.415 55.188 54.840 -0.111 0.000 0.877 15 L CB 0.265 42.242 42.059 -0.135 0.000 1.009 15 L HN 0.456 nan 8.230 nan 0.000 0.447 16 G N 0.002 108.742 108.800 -0.100 0.000 2.225 16 G HA2 -0.279 3.683 3.960 0.003 0.000 0.264 16 G HA3 -0.279 3.683 3.960 0.003 0.000 0.264 16 G C 0.741 175.588 174.900 -0.088 0.000 1.060 16 G CA 0.209 45.270 45.100 -0.065 0.000 0.833 16 G HN 0.167 nan 8.290 nan 0.000 0.498 17 M N -0.188 119.313 119.600 -0.165 0.000 2.476 17 M HA 0.115 4.597 4.480 0.003 0.000 0.262 17 M C 0.928 177.283 176.300 0.092 0.000 1.111 17 M CA 0.278 55.426 55.300 -0.252 0.000 1.127 17 M CB -0.417 31.803 32.600 -0.632 0.000 1.376 17 M HN 0.298 nan 8.290 nan 0.000 0.465 18 D N 1.128 121.587 120.400 0.098 0.000 2.363 18 D HA 0.292 4.934 4.640 0.003 0.000 0.263 18 D C 1.207 177.614 176.300 0.178 0.000 1.258 18 D CA 1.420 55.518 54.000 0.163 0.000 0.907 18 D CB 0.236 41.098 40.800 0.104 0.000 1.107 18 D HN 0.552 nan 8.370 nan 0.000 0.495 19 G N 3.538 112.467 108.800 0.215 0.000 2.159 19 G HA2 -0.344 3.619 3.960 0.003 0.000 0.256 19 G HA3 -0.344 3.619 3.960 0.003 0.000 0.256 19 G C 0.284 175.285 174.900 0.168 0.000 0.977 19 G CA 0.216 45.406 45.100 0.150 0.000 0.652 19 G HN 0.611 nan 8.290 nan 0.000 0.531 20 Y N 2.477 122.879 120.300 0.170 0.000 2.729 20 Y HA 0.312 4.864 4.550 0.003 0.000 0.331 20 Y C 1.559 177.540 175.900 0.135 0.000 1.208 20 Y CA 0.486 58.674 58.100 0.146 0.000 1.521 20 Y CB 0.320 38.872 38.460 0.154 0.000 1.233 20 Y HN 0.348 nan 8.280 nan 0.000 0.539 21 R N 3.967 124.173 120.500 -0.491 0.000 3.610 21 R HA -0.223 4.120 4.340 0.003 0.000 0.274 21 R C 1.016 177.235 176.300 -0.135 0.000 1.123 21 R CA 1.020 56.919 56.100 -0.335 0.000 0.747 21 R CB -2.238 27.870 30.300 -0.320 0.000 1.149 21 R HN 1.427 nan 8.270 nan 0.000 0.471 22 G N -0.586 108.169 108.800 -0.076 0.000 2.143 22 G HA2 -0.316 3.646 3.960 0.003 0.000 0.249 22 G HA3 -0.316 3.646 3.960 0.003 0.000 0.249 22 G C 0.212 175.090 174.900 -0.037 0.000 0.981 22 G CA 0.276 45.350 45.100 -0.044 0.000 0.665 22 G HN 0.410 nan 8.290 nan 0.000 0.528 23 I N 2.387 122.950 120.570 -0.011 0.000 2.321 23 I HA 0.415 4.587 4.170 0.003 0.000 0.291 23 I C 1.157 177.296 176.117 0.037 0.000 0.998 23 I CA -0.350 60.879 61.300 -0.119 0.000 1.227 23 I CB 1.578 39.321 38.000 -0.427 0.000 1.368 23 I HN 0.312 nan 8.210 nan 0.000 0.466 24 S N 5.517 121.227 115.700 0.016 0.000 2.584 24 S HA 0.087 4.559 4.470 0.003 0.000 0.270 24 S C 0.971 175.687 174.600 0.194 0.000 1.346 24 S CA -0.635 57.630 58.200 0.109 0.000 1.018 24 S CB 1.158 64.412 63.200 0.090 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.368 123.736 121.223 0.242 0.000 2.042 25 L HA 0.002 4.344 4.340 0.003 0.000 0.210 25 L C 2.635 179.654 176.870 0.248 0.000 1.076 25 L CA 2.422 57.439 54.840 0.294 0.000 0.749 25 L CB -1.593 40.571 42.059 0.175 0.000 0.893 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.689 122.243 122.820 0.188 0.000 1.940 26 A HA -0.231 4.091 4.320 0.003 0.000 0.219 26 A C 2.147 179.822 177.584 0.152 0.000 1.176 26 A CA 1.879 54.035 52.037 0.198 0.000 0.631 26 A CB -0.751 18.373 19.000 0.207 0.000 0.814 26 A HN 0.638 nan 8.150 nan 0.000 0.446 27 N N -0.949 117.817 118.700 0.110 0.000 2.106 27 N HA -0.187 4.555 4.740 0.003 0.000 0.188 27 N C 1.661 177.171 175.510 -0.001 0.000 1.029 27 N CA 1.620 54.715 53.050 0.076 0.000 0.848 27 N CB -0.423 38.067 38.487 0.005 0.000 1.007 27 N HN 0.770 nan 8.380 nan 0.000 0.423 28 W N 1.338 122.651 121.300 0.021 0.000 2.342 28 W HA -0.025 4.636 4.660 0.003 0.000 0.297 28 W C 2.476 179.016 176.519 0.036 0.000 1.213 28 W CA 0.282 57.615 57.345 -0.021 0.000 1.251 28 W CB -0.211 29.225 29.460 -0.040 0.000 1.136 28 W HN 0.030 nan 8.180 nan 0.000 0.526 29 M N -0.829 118.912 119.600 0.235 0.000 2.086 29 M HA -0.192 4.290 4.480 0.003 0.000 0.261 29 M C 2.230 178.494 176.300 -0.061 0.000 1.067 29 M CA 1.273 56.660 55.300 0.145 0.000 1.116 29 M CB -1.952 30.749 32.600 0.168 0.000 1.348 29 M HN 0.210 nan 8.290 nan 0.000 0.407 30 c N 0.725 119.117 118.600 -0.347 0.000 2.413 30 c HA -0.192 4.380 4.570 0.003 0.000 0.277 30 c C 2.860 176.908 174.090 -0.069 0.000 1.228 30 c CA 1.184 57.131 56.329 -0.637 0.000 1.731 30 c CB -1.273 40.952 42.510 -0.474 0.000 2.042 30 c HN 0.546 nan 8.230 nan 0.000 0.468 31 L N 1.993 123.254 121.223 0.063 0.000 1.989 31 L HA 0.002 4.344 4.340 0.003 0.000 0.211 31 L C 2.658 179.565 176.870 0.062 0.000 1.071 31 L CA 2.759 57.645 54.840 0.077 0.000 0.749 31 L CB -0.937 41.074 42.059 -0.080 0.000 0.890 31 L HN 0.371 nan 8.230 nan 0.000 0.431 32 A N -0.658 122.239 122.820 0.128 0.000 1.978 32 A HA -0.255 4.067 4.320 0.003 0.000 0.220 32 A C 2.298 179.834 177.584 -0.080 0.000 1.170 32 A CA 1.964 54.038 52.037 0.063 0.000 0.636 32 A CB -0.637 18.421 19.000 0.097 0.000 0.810 32 A HN 0.485 nan 8.150 nan 0.000 0.448 33 K N -0.596 119.697 120.400 -0.178 0.000 2.002 33 K HA -0.155 4.167 4.320 0.003 0.000 0.209 33 K C 1.517 177.746 176.600 -0.619 0.000 1.048 33 K CA 1.877 57.761 56.287 -0.672 0.000 0.930 33 K CB -0.702 31.433 32.500 -0.609 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.438 34 W N 1.251 122.464 121.300 -0.145 0.000 2.584 34 W HA 0.068 4.729 4.660 0.001 0.000 0.264 34 W C 2.040 178.527 176.519 -0.052 0.000 1.264 34 W CA 0.297 57.594 57.345 -0.081 0.000 1.306 34 W CB 0.208 29.637 29.460 -0.051 0.000 1.110 34 W HN 0.111 nan 8.180 nan 0.000 0.606 35 E N -0.219 120.042 120.200 0.101 0.000 2.051 35 E HA -0.098 4.254 4.350 0.003 0.000 0.189 35 E C 2.022 178.642 176.600 0.034 0.000 0.979 35 E CA 1.850 58.303 56.400 0.088 0.000 0.803 35 E CB -0.590 29.149 29.700 0.064 0.000 0.761 35 E HN 0.305 nan 8.360 nan 0.000 0.451 36 S N -2.050 113.623 115.700 -0.044 0.000 2.687 36 S HA 0.328 4.800 4.470 0.003 0.000 0.247 36 S C 1.359 175.888 174.600 -0.118 0.000 1.050 36 S CA 0.446 58.615 58.200 -0.052 0.000 1.063 36 S CB 1.100 64.279 63.200 -0.035 0.000 1.039 36 S HN 0.265 nan 8.310 nan 0.000 0.580 37 G N 1.375 110.014 108.800 -0.269 0.000 2.221 37 G HA2 -0.296 3.666 3.960 0.003 0.000 0.265 37 G HA3 -0.296 3.666 3.960 0.003 0.000 0.265 37 G C 0.218 174.945 174.900 -0.288 0.000 1.041 37 G CA 0.036 44.886 45.100 -0.416 0.000 0.807 37 G HN 0.819 nan 8.290 nan 0.000 0.502 38 Y N -3.008 117.244 120.300 -0.079 0.000 4.272 38 Y HA -0.188 4.365 4.550 0.005 0.000 0.232 38 Y C 0.816 176.739 175.900 0.038 0.000 1.149 38 Y CA 0.350 58.425 58.100 -0.043 0.000 1.961 38 Y CB -2.253 36.218 38.460 0.017 0.000 1.611 38 Y HN 0.670 nan 8.280 nan 0.000 0.682 39 N N 0.856 119.622 118.700 0.110 0.000 2.437 39 N HA 0.286 5.028 4.740 0.003 0.000 0.259 39 N C 1.068 176.620 175.510 0.071 0.000 0.983 39 N CA 0.441 53.543 53.050 0.087 0.000 0.937 39 N CB 1.213 39.722 38.487 0.037 0.000 1.122 39 N HN 0.255 nan 8.380 nan 0.000 0.499 40 T N 0.820 115.432 114.554 0.096 0.000 2.995 40 T HA -0.047 4.305 4.350 0.003 0.000 0.269 40 T C 1.448 176.191 174.700 0.072 0.000 1.091 40 T CA 0.778 62.926 62.100 0.080 0.000 1.128 40 T CB 0.037 68.971 68.868 0.109 0.000 0.891 40 T HN 0.504 nan 8.240 nan 0.000 0.492 41 R N 1.121 121.658 120.500 0.062 0.000 2.297 41 R HA 0.460 4.802 4.340 0.003 0.000 0.197 41 R C 0.799 177.140 176.300 0.068 0.000 0.943 41 R CA 0.115 56.255 56.100 0.067 0.000 1.038 41 R CB -0.373 29.954 30.300 0.046 0.000 0.957 41 R HN 0.475 nan 8.270 nan 0.000 0.484 42 A N 1.300 124.155 122.820 0.057 0.000 2.565 42 A HA 0.098 4.420 4.320 0.003 0.000 0.237 42 A C 0.038 177.649 177.584 0.045 0.000 1.053 42 A CA 0.829 52.892 52.037 0.044 0.000 0.755 42 A CB 0.099 19.121 19.000 0.036 0.000 0.980 42 A HN 0.450 nan 8.150 nan 0.000 0.506 43 T N -0.140 114.418 114.554 0.007 0.000 2.952 43 T HA 0.587 4.939 4.350 0.003 0.000 0.305 43 T C -0.970 173.702 174.700 -0.047 0.000 1.064 43 T CA -0.852 61.205 62.100 -0.072 0.000 1.008 43 T CB 1.473 70.267 68.868 -0.123 0.000 1.078 43 T HN 0.709 nan 8.240 nan 0.000 0.459 44 N N 1.316 119.973 118.700 -0.073 0.000 2.461 44 N HA 0.391 5.133 4.740 0.003 0.000 0.284 44 N C -1.879 173.644 175.510 0.022 0.000 1.049 44 N CA -0.686 52.364 53.050 0.001 0.000 0.889 44 N CB 1.200 39.703 38.487 0.026 0.000 1.365 44 N HN 0.742 nan 8.380 nan 0.000 0.499 45 Y N 3.344 123.603 120.300 -0.067 0.000 2.336 45 Y HA 0.427 4.978 4.550 0.002 0.000 0.335 45 Y C -0.545 175.345 175.900 -0.017 0.000 1.046 45 Y CA -0.751 57.318 58.100 -0.052 0.000 1.198 45 Y CB 0.616 39.055 38.460 -0.036 0.000 1.182 45 Y HN 0.479 nan 8.280 nan 0.000 0.502 46 N N 6.136 124.470 118.700 -0.608 0.000 2.645 46 N HA 0.227 4.969 4.740 0.003 0.000 0.233 46 N C 0.634 175.625 175.510 -0.866 0.000 1.058 46 N CA 0.365 53.113 53.050 -0.503 0.000 0.942 46 N CB 1.512 39.855 38.487 -0.240 0.000 1.210 46 N HN 0.863 nan 8.380 nan 0.000 0.512 47 A N 2.009 124.385 122.820 -0.739 0.000 1.978 47 A HA -0.105 4.217 4.320 0.003 0.000 0.220 47 A C 2.113 179.553 177.584 -0.240 0.000 1.170 47 A CA 1.919 53.658 52.037 -0.496 0.000 0.636 47 A CB -0.678 18.262 19.000 -0.100 0.000 0.810 47 A HN 0.586 nan 8.150 nan 0.000 0.448 48 G N 0.318 109.003 108.800 -0.192 0.000 2.440 48 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 48 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 48 G C 1.063 175.907 174.900 -0.093 0.000 1.154 48 G CA 1.516 46.553 45.100 -0.105 0.000 0.767 48 G HN 0.720 nan 8.290 nan 0.000 0.552 49 D N -1.993 118.329 120.400 -0.131 0.000 2.500 49 D HA 0.063 4.705 4.640 0.003 0.000 0.217 49 D C 1.012 177.264 176.300 -0.081 0.000 1.159 49 D CA -0.478 53.471 54.000 -0.086 0.000 0.828 49 D CB -0.196 40.563 40.800 -0.068 0.000 1.039 49 D HN 0.250 nan 8.370 nan 0.000 0.512 50 R N -0.012 120.412 120.500 -0.126 0.000 3.656 50 R HA -0.130 4.212 4.340 0.003 0.000 0.297 50 R C -0.270 176.074 176.300 0.073 0.000 1.166 50 R CA 0.945 57.053 56.100 0.013 0.000 0.799 50 R CB -2.661 27.693 30.300 0.090 0.000 1.285 50 R HN 0.506 nan 8.270 nan 0.000 0.477 51 S N -1.443 114.230 115.700 -0.045 0.000 2.704 51 S HA 0.770 5.242 4.470 0.003 0.000 0.305 51 S C 0.080 174.723 174.600 0.072 0.000 1.107 51 S CA -0.628 57.596 58.200 0.040 0.000 0.993 51 S CB 2.834 66.027 63.200 -0.013 0.000 1.110 51 S HN 0.084 nan 8.310 nan 0.000 0.534 52 T N 1.427 116.059 114.554 0.130 0.000 2.900 52 T HA 0.515 4.867 4.350 0.003 0.000 0.295 52 T C -1.731 172.937 174.700 -0.053 0.000 1.044 52 T CA -0.731 61.365 62.100 -0.007 0.000 0.995 52 T CB 1.397 70.175 68.868 -0.150 0.000 1.072 52 T HN 0.634 nan 8.240 nan 0.000 0.473 53 D N 1.647 121.972 120.400 -0.125 0.000 2.193 53 D HA 0.404 5.046 4.640 0.003 0.000 0.244 53 D C -0.966 175.260 176.300 -0.123 0.000 1.064 53 D CA -0.043 53.983 54.000 0.044 0.000 0.845 53 D CB 1.238 42.113 40.800 0.125 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.464 54 Y N 0.284 120.697 120.300 0.189 0.000 2.425 54 Y HA 0.502 5.055 4.550 0.005 0.000 0.344 54 Y C 1.102 177.094 175.900 0.153 0.000 0.969 54 Y CA -0.393 57.800 58.100 0.154 0.000 1.052 54 Y CB 2.249 40.795 38.460 0.143 0.000 1.215 54 Y HN 0.651 nan 8.280 nan 0.000 0.451 55 G N 1.866 110.821 108.800 0.260 0.000 2.725 55 G HA2 -0.297 3.665 3.960 0.003 0.000 0.220 55 G HA3 -0.297 3.665 3.960 0.003 0.000 0.220 55 G C 0.589 175.531 174.900 0.069 0.000 1.357 55 G CA -0.087 45.108 45.100 0.158 0.000 0.866 55 G HN 0.880 nan 8.290 nan 0.000 0.548 56 I N -0.938 119.594 120.570 -0.063 0.000 2.423 56 I HA -0.033 4.139 4.170 0.003 0.000 0.254 56 I C 1.957 177.864 176.117 -0.350 0.000 1.151 56 I CA 1.862 63.002 61.300 -0.267 0.000 1.421 56 I CB -0.145 37.579 38.000 -0.461 0.000 1.079 56 I HN 0.385 nan 8.210 nan 0.000 0.431 57 F N 0.444 120.426 119.950 0.053 0.000 2.695 57 F HA 0.229 4.759 4.527 0.004 0.000 0.303 57 F C 0.666 176.575 175.800 0.182 0.000 1.091 57 F CA -0.479 57.524 58.000 0.006 0.000 1.300 57 F CB -0.170 38.838 39.000 0.013 0.000 1.071 57 F HN -0.028 nan 8.300 nan 0.000 0.578 58 Q N 1.244 121.248 119.800 0.340 0.000 2.447 58 Q HA -0.204 4.138 4.340 0.003 0.000 0.348 58 Q C -0.284 176.037 176.000 0.536 0.000 1.421 58 Q CA 0.610 56.635 55.803 0.371 0.000 0.978 58 Q CB -1.731 27.197 28.738 0.316 0.000 1.191 58 Q HN 0.452 nan 8.270 nan 0.000 0.371 59 I N 1.299 122.170 120.570 0.502 0.000 2.416 59 I HA 0.095 4.267 4.170 0.003 0.000 0.288 59 I C 1.245 177.648 176.117 0.476 0.000 1.051 59 I CA -0.118 61.466 61.300 0.473 0.000 1.375 59 I CB 0.679 38.916 38.000 0.395 0.000 1.407 59 I HN 0.198 nan 8.210 nan 0.000 0.516 60 N N 4.073 123.064 118.700 0.485 0.000 2.514 60 N HA -0.003 4.739 4.740 0.003 0.000 0.277 60 N C 1.075 176.821 175.510 0.393 0.000 1.126 60 N CA -0.059 53.242 53.050 0.418 0.000 0.978 60 N CB 1.323 40.023 38.487 0.355 0.000 1.106 60 N HN 0.707 nan 8.380 nan 0.000 0.461 61 S N 3.452 119.341 115.700 0.316 0.000 2.507 61 S HA -0.113 4.359 4.470 0.003 0.000 0.235 61 S C 1.722 176.320 174.600 -0.004 0.000 0.988 61 S CA 0.460 58.786 58.200 0.211 0.000 0.944 61 S CB -0.035 63.354 63.200 0.315 0.000 0.762 61 S HN 0.710 nan 8.310 nan 0.000 0.526 62 R N -0.384 120.028 120.500 -0.146 0.000 2.115 62 R HA -0.016 4.326 4.340 0.003 0.000 0.230 62 R C 1.030 176.908 176.300 -0.703 0.000 1.111 62 R CA 1.530 57.330 56.100 -0.499 0.000 0.976 62 R CB -0.111 29.718 30.300 -0.785 0.000 0.870 62 R HN 0.607 nan 8.270 nan 0.000 0.445 63 Y N -3.444 116.634 120.300 -0.369 0.000 2.585 63 Y HA 0.167 4.719 4.550 0.003 0.000 0.272 63 Y C 1.114 176.507 175.900 -0.845 0.000 1.119 63 Y CA -0.474 57.163 58.100 -0.771 0.000 1.255 63 Y CB -0.048 37.560 38.460 -1.419 0.000 1.284 63 Y HN 0.020 nan 8.280 nan 0.000 0.499 64 W N -0.184 121.193 121.300 0.129 0.000 2.640 64 W HA 0.287 4.949 4.660 0.003 0.000 0.271 64 W C 0.559 177.076 176.519 -0.004 0.000 1.218 64 W CA 0.120 57.491 57.345 0.043 0.000 1.382 64 W CB 0.093 29.592 29.460 0.064 0.000 1.067 64 W HN -0.022 nan 8.180 nan 0.000 0.590 65 c N -0.590 118.115 118.600 0.176 0.000 3.044 65 c HA 0.679 5.251 4.570 0.003 0.000 0.315 65 c C -0.553 173.538 174.090 0.002 0.000 1.320 65 c CA -1.340 55.027 56.329 0.063 0.000 1.582 65 c CB 0.972 43.498 42.510 0.027 0.000 2.039 65 c HN 0.169 nan 8.230 nan 0.000 0.466 66 N N 0.767 119.450 118.700 -0.028 0.000 2.408 66 N HA 0.480 5.222 4.740 0.003 0.000 0.280 66 N C -0.024 175.451 175.510 -0.058 0.000 1.002 66 N CA -0.116 52.917 53.050 -0.029 0.000 0.907 66 N CB 1.064 39.545 38.487 -0.010 0.000 1.161 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 2.024 122.410 120.400 -0.024 0.000 2.500 67 D HA 0.194 4.836 4.640 0.003 0.000 0.217 67 D C 1.216 177.531 176.300 0.024 0.000 1.159 67 D CA 0.326 54.322 54.000 -0.008 0.000 0.828 67 D CB -0.333 40.508 40.800 0.069 0.000 1.039 67 D HN 0.692 nan 8.370 nan 0.000 0.512 68 G N 2.300 111.108 108.800 0.014 0.000 2.451 68 G HA2 -0.474 3.488 3.960 0.003 0.000 0.253 68 G HA3 -0.474 3.488 3.960 0.003 0.000 0.253 68 G C 1.089 176.003 174.900 0.023 0.000 1.033 68 G CA 1.016 46.124 45.100 0.014 0.000 0.633 68 G HN 0.625 nan 8.290 nan 0.000 0.537 69 K N 0.294 120.719 120.400 0.041 0.000 2.404 69 K HA 0.338 4.660 4.320 0.003 0.000 0.194 69 K C 0.091 176.725 176.600 0.057 0.000 1.023 69 K CA 0.673 56.987 56.287 0.046 0.000 1.094 69 K CB 0.244 32.775 32.500 0.051 0.000 0.841 69 K HN 0.246 nan 8.250 nan 0.000 0.523 70 T N 4.717 119.299 114.554 0.048 0.000 2.744 70 T HA 0.260 4.612 4.350 0.003 0.000 0.291 70 T C -2.496 172.198 174.700 -0.011 0.000 0.957 70 T CA -1.530 60.587 62.100 0.030 0.000 1.002 70 T CB 1.359 70.241 68.868 0.023 0.000 0.919 70 T HN 0.161 nan 8.240 nan 0.000 0.468 71 P HA 0.267 nan 4.420 nan 0.000 0.275 71 P C 0.819 178.082 177.300 -0.063 0.000 1.227 71 P CA 0.009 63.092 63.100 -0.028 0.000 0.781 71 P CB 0.526 32.216 31.700 -0.016 0.000 0.906 72 G N 1.480 110.243 108.800 -0.061 0.000 2.283 72 G HA2 -0.081 3.881 3.960 0.003 0.000 0.280 72 G HA3 -0.081 3.881 3.960 0.003 0.000 0.280 72 G C 0.369 175.193 174.900 -0.127 0.000 1.029 72 G CA 0.138 45.191 45.100 -0.078 0.000 0.840 72 G HN 0.896 nan 8.290 nan 0.000 0.505 73 A N -1.172 121.575 122.820 -0.121 0.000 2.293 73 A HA 0.947 5.269 4.320 0.003 0.000 0.302 73 A C 0.656 178.162 177.584 -0.131 0.000 1.119 73 A CA 0.127 52.061 52.037 -0.171 0.000 0.823 73 A CB 1.539 20.463 19.000 -0.127 0.000 1.097 73 A HN 1.889 nan 8.150 nan 0.000 0.491 74 V N -0.733 119.082 119.914 -0.166 0.000 3.113 74 V HA 0.790 4.912 4.120 0.003 0.000 0.316 74 V C -0.433 175.591 176.094 -0.117 0.000 1.125 74 V CA -0.853 61.379 62.300 -0.115 0.000 1.026 74 V CB 2.087 33.851 31.823 -0.099 0.000 1.080 74 V HN 0.858 nan 8.190 nan 0.000 0.444 75 N N 0.650 119.303 118.700 -0.079 0.000 2.791 75 N HA 0.527 5.269 4.740 0.003 0.000 0.265 75 N C 0.543 175.959 175.510 -0.156 0.000 1.580 75 N CA 0.202 53.213 53.050 -0.065 0.000 0.809 75 N CB 0.977 39.459 38.487 -0.007 0.000 1.178 75 N HN 1.023 nan 8.380 nan 0.000 0.499 76 A N 0.232 122.954 122.820 -0.163 0.000 2.019 76 A HA -0.091 4.231 4.320 0.003 0.000 0.219 76 A C 1.797 179.148 177.584 -0.388 0.000 1.164 76 A CA 1.173 53.097 52.037 -0.188 0.000 0.644 76 A CB -0.499 18.453 19.000 -0.080 0.000 0.805 76 A HN 0.656 nan 8.150 nan 0.000 0.449 77 c N -1.673 116.823 118.600 -0.174 0.000 2.618 77 c HA 0.231 4.803 4.570 0.003 0.000 0.264 77 c C 0.582 174.511 174.090 -0.268 0.000 1.334 77 c CA 0.166 56.402 56.329 -0.156 0.000 1.731 77 c CB -2.008 40.542 42.510 0.066 0.000 1.852 77 c HN 0.832 nan 8.230 nan 0.000 0.566 78 H N -0.999 118.125 119.070 0.089 0.000 2.756 78 H HA -0.135 4.423 4.556 0.004 0.000 0.315 78 H C -0.383 174.971 175.328 0.042 0.000 1.210 78 H CA 0.362 56.441 56.048 0.052 0.000 1.150 78 H CB -1.863 27.924 29.762 0.042 0.000 1.463 78 H HN 0.457 nan 8.280 nan 0.000 0.427 79 L N -0.161 121.103 121.223 0.069 0.000 2.393 79 L HA 0.464 4.806 4.340 0.003 0.000 0.260 79 L C 0.281 177.157 176.870 0.009 0.000 1.002 79 L CA -0.979 53.888 54.840 0.045 0.000 0.818 79 L CB 2.257 44.339 42.059 0.038 0.000 1.369 79 L HN 0.245 nan 8.230 nan 0.000 0.412 80 S N -0.186 115.508 115.700 -0.010 0.000 2.565 80 S HA 0.075 4.548 4.470 0.003 0.000 0.276 80 S C 1.087 175.618 174.600 -0.116 0.000 1.326 80 S CA -0.662 57.507 58.200 -0.051 0.000 1.045 80 S CB 0.963 64.141 63.200 -0.038 0.000 0.918 80 S HN 0.724 nan 8.310 nan 0.000 0.505 81 c N 3.589 122.044 118.600 -0.241 0.000 2.409 81 c HA -0.034 4.538 4.570 0.003 0.000 0.284 81 c C 3.017 176.865 174.090 -0.404 0.000 1.354 81 c CA 1.023 57.041 56.329 -0.519 0.000 1.787 81 c CB -1.864 39.917 42.510 -1.215 0.000 1.900 81 c HN 1.005 nan 8.230 nan 0.000 0.520 82 S N 1.013 116.581 115.700 -0.221 0.000 2.374 82 S HA -0.196 4.276 4.470 0.003 0.000 0.227 82 S C 2.036 176.619 174.600 -0.028 0.000 1.037 82 S CA 1.674 59.823 58.200 -0.085 0.000 1.024 82 S CB -0.273 62.899 63.200 -0.045 0.000 0.861 82 S HN 0.669 nan 8.310 nan 0.000 0.456 83 A N 0.659 123.462 122.820 -0.030 0.000 2.125 83 A HA 0.144 4.466 4.320 0.003 0.000 0.219 83 A C 1.822 179.424 177.584 0.030 0.000 1.156 83 A CA 0.966 53.006 52.037 0.006 0.000 0.671 83 A CB -0.476 18.530 19.000 0.009 0.000 0.794 83 A HN 0.607 nan 8.150 nan 0.000 0.459 84 L N -0.978 120.266 121.223 0.035 0.000 2.611 84 L HA 0.217 4.559 4.340 0.003 0.000 0.229 84 L C 1.075 178.019 176.870 0.122 0.000 1.137 84 L CA 0.018 54.914 54.840 0.093 0.000 0.901 84 L CB 0.008 42.145 42.059 0.131 0.000 1.098 84 L HN 0.316 nan 8.230 nan 0.000 0.456 85 L N -0.671 120.612 121.223 0.099 0.000 2.858 85 L HA 0.153 4.495 4.340 0.003 0.000 0.251 85 L C 0.402 177.315 176.870 0.071 0.000 1.149 85 L CA -0.302 54.603 54.840 0.109 0.000 0.955 85 L CB 0.097 42.239 42.059 0.138 0.000 1.289 85 L HN 0.263 nan 8.230 nan 0.000 0.542 86 D N -1.768 118.665 120.400 0.056 0.000 2.478 86 D HA 0.039 4.681 4.640 0.003 0.000 0.274 86 D C 0.280 176.605 176.300 0.042 0.000 1.234 86 D CA -0.420 53.603 54.000 0.039 0.000 1.069 86 D CB 0.597 41.415 40.800 0.029 0.000 1.113 86 D HN -0.228 nan 8.370 nan 0.000 0.571 87 D N -1.441 118.974 120.400 0.024 0.000 2.340 87 D HA -0.000 4.642 4.640 0.003 0.000 0.220 87 D C -0.184 176.145 176.300 0.049 0.000 1.039 87 D CA 0.124 54.134 54.000 0.017 0.000 0.866 87 D CB -0.330 40.450 40.800 -0.033 0.000 0.913 87 D HN 0.425 nan 8.370 nan 0.000 0.523 88 N N 1.633 120.366 118.700 0.055 0.000 2.437 88 N HA 0.084 4.826 4.740 0.003 0.000 0.259 88 N C 0.682 176.235 175.510 0.070 0.000 0.983 88 N CA -0.270 52.818 53.050 0.063 0.000 0.937 88 N CB 1.126 39.634 38.487 0.036 0.000 1.122 88 N HN 0.003 nan 8.380 nan 0.000 0.499 89 I N 1.491 122.111 120.570 0.084 0.000 3.806 89 I HA 0.264 4.436 4.170 0.003 0.000 0.321 89 I C 1.380 177.508 176.117 0.019 0.000 1.315 89 I CA -0.355 60.968 61.300 0.039 0.000 1.148 89 I CB 0.116 38.100 38.000 -0.027 0.000 1.028 89 I HN 0.351 nan 8.210 nan 0.000 0.415 90 A N 2.525 125.354 122.820 0.016 0.000 1.902 90 A HA -0.220 4.102 4.320 0.003 0.000 0.217 90 A C 1.927 179.505 177.584 -0.009 0.000 1.181 90 A CA 2.136 54.168 52.037 -0.009 0.000 0.623 90 A CB -0.630 18.366 19.000 -0.007 0.000 0.818 90 A HN 0.675 nan 8.150 nan 0.000 0.443 91 D N 0.260 120.668 120.400 0.012 0.000 2.149 91 D HA -0.104 4.538 4.640 0.003 0.000 0.201 91 D C 0.959 177.279 176.300 0.034 0.000 0.972 91 D CA 1.337 55.347 54.000 0.018 0.000 0.835 91 D CB -0.902 39.915 40.800 0.028 0.000 0.966 91 D HN 0.427 nan 8.370 nan 0.000 0.476 92 D N 0.631 121.072 120.400 0.068 0.000 2.116 92 D HA -0.149 4.493 4.640 0.003 0.000 0.193 92 D C 2.204 178.586 176.300 0.136 0.000 0.998 92 D CA 1.270 55.360 54.000 0.150 0.000 0.836 92 D CB -0.310 40.599 40.800 0.182 0.000 0.951 92 D HN 0.105 nan 8.370 nan 0.000 0.449 93 V N 0.958 120.911 119.914 0.065 0.000 2.287 93 V HA -0.274 3.848 4.120 0.003 0.000 0.248 93 V C 2.434 178.382 176.094 -0.244 0.000 1.053 93 V CA 1.918 64.138 62.300 -0.134 0.000 1.027 93 V CB -0.907 30.816 31.823 -0.167 0.000 0.646 93 V HN 0.273 nan 8.190 nan 0.000 0.447 94 A N -1.296 121.433 122.820 -0.152 0.000 1.940 94 A HA -0.318 4.004 4.320 0.003 0.000 0.219 94 A C 2.405 179.913 177.584 -0.128 0.000 1.176 94 A CA 2.283 54.233 52.037 -0.147 0.000 0.631 94 A CB -1.153 17.805 19.000 -0.071 0.000 0.814 94 A HN 0.631 nan 8.150 nan 0.000 0.446 95 c N -1.063 117.489 118.600 -0.080 0.000 2.466 95 c HA 0.221 4.793 4.570 0.003 0.000 0.278 95 c C 3.178 177.172 174.090 -0.160 0.000 1.288 95 c CA 0.969 57.260 56.329 -0.063 0.000 1.722 95 c CB -1.276 41.248 42.510 0.024 0.000 2.017 95 c HN 0.686 nan 8.230 nan 0.000 0.488 96 A N 0.231 122.937 122.820 -0.189 0.000 1.940 96 A HA -0.189 4.133 4.320 0.003 0.000 0.219 96 A C 2.219 179.687 177.584 -0.193 0.000 1.176 96 A CA 1.820 53.721 52.037 -0.227 0.000 0.631 96 A CB -0.575 18.005 19.000 -0.701 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.446 97 K N -0.989 119.214 120.400 -0.328 0.000 2.057 97 K HA -0.161 4.161 4.320 0.003 0.000 0.206 97 K C 2.341 178.924 176.600 -0.029 0.000 1.050 97 K CA 1.474 57.578 56.287 -0.306 0.000 0.935 97 K CB -0.131 31.965 32.500 -0.674 0.000 0.715 97 K HN 0.365 nan 8.250 nan 0.000 0.439 98 R N 1.297 121.737 120.500 -0.100 0.000 2.081 98 R HA -0.115 4.228 4.340 0.003 0.000 0.235 98 R C 1.863 178.047 176.300 -0.194 0.000 1.131 98 R CA 1.438 57.508 56.100 -0.050 0.000 0.960 98 R CB -0.785 29.511 30.300 -0.006 0.000 0.856 98 R HN -0.042 nan 8.270 nan 0.000 0.436 99 V N 0.769 120.368 119.914 -0.526 0.000 2.252 99 V HA -0.270 3.852 4.120 0.003 0.000 0.249 99 V C 2.334 178.213 176.094 -0.358 0.000 1.056 99 V CA 2.010 63.749 62.300 -0.935 0.000 1.022 99 V CB -0.848 30.280 31.823 -1.159 0.000 0.641 99 V HN 0.485 nan 8.190 nan 0.000 0.445 100 V N -1.258 118.595 119.914 -0.101 0.000 3.078 100 V HA -0.086 4.036 4.120 0.003 0.000 0.265 100 V C 2.170 178.282 176.094 0.029 0.000 1.122 100 V CA 1.483 63.790 62.300 0.011 0.000 1.141 100 V CB -1.040 30.877 31.823 0.156 0.000 0.735 100 V HN 0.438 nan 8.190 nan 0.000 0.498 101 R N 0.290 120.822 120.500 0.054 0.000 2.307 101 R HA 0.099 4.441 4.340 0.003 0.000 0.199 101 R C 0.287 176.608 176.300 0.035 0.000 1.000 101 R CA 0.398 56.532 56.100 0.057 0.000 1.023 101 R CB -0.138 30.221 30.300 0.099 0.000 0.908 101 R HN 0.549 nan 8.270 nan 0.000 0.473 102 D N -0.258 120.160 120.400 0.030 0.000 2.329 102 D HA 0.092 4.734 4.640 0.003 0.000 0.246 102 D C -1.467 174.828 176.300 -0.008 0.000 1.111 102 D CA -2.003 52.021 54.000 0.040 0.000 0.941 102 D CB 1.065 41.918 40.800 0.088 0.000 1.169 102 D HN -0.261 nan 8.370 nan 0.000 0.441 103 P HA -0.243 nan 4.420 nan 0.000 0.218 103 P C 1.106 178.380 177.300 -0.042 0.000 1.165 103 P CA 1.565 64.649 63.100 -0.027 0.000 0.922 103 P CB 0.193 31.878 31.700 -0.025 0.000 0.794 104 Q N -1.222 118.547 119.800 -0.050 0.000 2.234 104 Q HA -0.059 4.283 4.340 0.003 0.000 0.206 104 Q C 1.350 177.293 176.000 -0.096 0.000 0.980 104 Q CA 1.102 56.866 55.803 -0.065 0.000 0.869 104 Q CB -0.590 28.104 28.738 -0.072 0.000 0.912 104 Q HN 0.267 nan 8.270 nan 0.000 0.436 105 G N 0.829 109.565 108.800 -0.107 0.000 2.566 105 G HA2 -0.384 3.578 3.960 0.003 0.000 0.280 105 G HA3 -0.384 3.578 3.960 0.003 0.000 0.280 105 G C 0.479 175.268 174.900 -0.184 0.000 1.225 105 G CA 0.151 45.165 45.100 -0.143 0.000 0.966 105 G HN 0.444 nan 8.290 nan 0.000 0.560 106 I N 1.073 121.462 120.570 -0.302 0.000 2.756 106 I HA -0.001 4.171 4.170 0.003 0.000 0.262 106 I C 2.722 178.710 176.117 -0.214 0.000 1.225 106 I CA 1.467 62.554 61.300 -0.354 0.000 1.472 106 I CB -0.159 37.242 38.000 -0.999 0.000 1.094 106 I HN 0.491 nan 8.210 nan 0.000 0.454 107 R N 0.478 120.865 120.500 -0.188 0.000 2.293 107 R HA -0.064 4.278 4.340 0.003 0.000 0.219 107 R C 2.203 178.539 176.300 0.060 0.000 1.091 107 R CA 0.898 57.024 56.100 0.044 0.000 1.004 107 R CB -0.315 30.011 30.300 0.043 0.000 0.865 107 R HN 0.427 nan 8.270 nan 0.000 0.469 108 A N 0.162 122.953 122.820 -0.048 0.000 2.076 108 A HA -0.129 4.193 4.320 0.003 0.000 0.220 108 A C 0.201 177.687 177.584 -0.163 0.000 1.160 108 A CA 0.667 52.594 52.037 -0.183 0.000 0.653 108 A CB -0.098 18.653 19.000 -0.415 0.000 0.801 108 A HN 0.276 nan 8.150 nan 0.000 0.455 109 W N -0.629 120.694 121.300 0.037 0.000 2.294 109 W HA 0.378 5.040 4.660 0.003 0.000 0.314 109 W C 0.976 177.578 176.519 0.138 0.000 1.044 109 W CA -0.919 56.484 57.345 0.097 0.000 1.284 109 W CB 1.408 30.930 29.460 0.103 0.000 1.231 109 W HN -0.014 nan 8.180 nan 0.000 0.419 110 V N 4.949 125.043 119.914 0.299 0.000 2.407 110 V HA -0.280 3.842 4.120 0.003 0.000 0.248 110 V C 2.053 178.260 176.094 0.189 0.000 1.055 110 V CA 2.908 65.330 62.300 0.203 0.000 1.049 110 V CB -0.358 31.542 31.823 0.129 0.000 0.662 110 V HN 0.626 nan 8.190 nan 0.000 0.455 111 A N -1.101 121.848 122.820 0.216 0.000 1.978 111 A HA -0.294 4.029 4.320 0.003 0.000 0.220 111 A C 1.909 179.544 177.584 0.084 0.000 1.170 111 A CA 2.029 54.141 52.037 0.124 0.000 0.636 111 A CB -1.064 18.043 19.000 0.178 0.000 0.810 111 A HN 0.880 nan 8.150 nan 0.000 0.448 112 W N 0.781 122.098 121.300 0.028 0.000 2.355 112 W HA -0.199 4.463 4.660 0.004 0.000 0.309 112 W C 2.341 178.827 176.519 -0.056 0.000 1.206 112 W CA 2.058 59.386 57.345 -0.030 0.000 1.284 112 W CB -0.147 29.306 29.460 -0.011 0.000 1.145 112 W HN 0.287 nan 8.180 nan 0.000 0.502 113 R N -0.051 120.484 120.500 0.059 0.000 2.081 113 R HA -0.162 4.180 4.340 0.003 0.000 0.235 113 R C 1.906 178.065 176.300 -0.235 0.000 1.131 113 R CA 1.715 57.741 56.100 -0.123 0.000 0.960 113 R CB -0.804 29.533 30.300 0.063 0.000 0.856 113 R HN 0.213 nan 8.270 nan 0.000 0.436 114 N N 0.289 118.886 118.700 -0.173 0.000 2.171 114 N HA -0.075 4.667 4.740 0.003 0.000 0.184 114 N C 1.572 176.877 175.510 -0.341 0.000 1.021 114 N CA 1.136 54.056 53.050 -0.216 0.000 0.854 114 N CB 0.009 38.396 38.487 -0.166 0.000 0.994 114 N HN 0.196 nan 8.380 nan 0.000 0.426 115 R N -0.771 119.463 120.500 -0.444 0.000 2.254 115 R HA 0.301 4.643 4.340 0.003 0.000 0.193 115 R C 1.261 177.262 176.300 -0.499 0.000 0.929 115 R CA 0.238 55.961 56.100 -0.629 0.000 1.038 115 R CB 0.002 29.609 30.300 -1.155 0.000 1.009 115 R HN 0.272 nan 8.270 nan 0.000 0.512 116 c N 0.058 118.304 118.600 -0.590 0.000 2.735 116 c HA 0.164 4.736 4.570 0.003 0.000 0.444 116 c C 1.265 174.879 174.090 -0.793 0.000 1.331 116 c CA -0.485 55.464 56.329 -0.634 0.000 2.225 116 c CB 0.046 42.093 42.510 -0.773 0.000 2.917 116 c HN 0.405 nan 8.230 nan 0.000 0.567 117 Q N 2.107 121.171 119.800 -1.227 0.000 2.286 117 Q HA -0.002 4.340 4.340 0.003 0.000 0.290 117 Q C -0.014 175.729 176.000 -0.429 0.000 1.049 117 Q CA 0.962 56.168 55.803 -0.995 0.000 0.923 117 Q CB -0.119 28.024 28.738 -0.991 0.000 1.183 117 Q HN 0.664 nan 8.270 nan 0.000 0.383 118 N N 1.580 120.131 118.700 -0.248 0.000 2.714 118 N HA -0.237 4.505 4.740 0.003 0.000 0.250 118 N C -1.100 174.344 175.510 -0.109 0.000 1.117 118 N CA 0.743 53.717 53.050 -0.127 0.000 0.719 118 N CB -0.461 37.964 38.487 -0.104 0.000 1.081 118 N HN 0.559 nan 8.380 nan 0.000 0.557 119 R N 0.302 120.731 120.500 -0.119 0.000 2.828 119 R HA 0.296 4.638 4.340 0.003 0.000 0.264 119 R C -0.632 175.663 176.300 -0.008 0.000 1.022 119 R CA -0.855 55.205 56.100 -0.067 0.000 1.021 119 R CB 0.872 31.127 30.300 -0.075 0.000 1.163 119 R HN 0.005 nan 8.270 nan 0.000 0.494 120 D N 1.696 122.104 120.400 0.013 0.000 2.352 120 D HA 0.061 4.704 4.640 0.003 0.000 0.245 120 D C 0.708 177.057 176.300 0.083 0.000 1.224 120 D CA -0.250 53.771 54.000 0.035 0.000 0.879 120 D CB 1.014 41.824 40.800 0.016 0.000 1.057 120 D HN 0.357 nan 8.370 nan 0.000 0.491 121 V N 1.854 121.850 119.914 0.137 0.000 3.444 121 V HA 0.255 4.377 4.120 0.003 0.000 0.308 121 V C 1.752 178.004 176.094 0.262 0.000 1.371 121 V CA -0.158 62.319 62.300 0.295 0.000 1.141 121 V CB -0.430 31.591 31.823 0.331 0.000 1.037 121 V HN 0.315 nan 8.190 nan 0.000 0.433 122 R N 1.720 122.293 120.500 0.121 0.000 2.127 122 R HA -0.186 4.156 4.340 0.003 0.000 0.238 122 R C 2.403 178.729 176.300 0.044 0.000 1.134 122 R CA 2.063 58.215 56.100 0.088 0.000 0.975 122 R CB -0.437 29.894 30.300 0.052 0.000 0.865 122 R HN 0.865 nan 8.270 nan 0.000 0.447 123 Q N 0.080 119.846 119.800 -0.056 0.000 2.118 123 Q HA -0.276 4.066 4.340 0.003 0.000 0.211 123 Q C 1.412 177.305 176.000 -0.179 0.000 0.998 123 Q CA 2.083 57.776 55.803 -0.184 0.000 0.872 123 Q CB -0.855 27.664 28.738 -0.364 0.000 0.925 123 Q HN 0.465 nan 8.270 nan 0.000 0.414 124 Y N 1.168 121.521 120.300 0.090 0.000 2.333 124 Y HA -0.104 4.448 4.550 0.003 0.000 0.290 124 Y C 2.360 178.304 175.900 0.072 0.000 1.144 124 Y CA 1.246 59.409 58.100 0.105 0.000 1.228 124 Y CB -0.007 38.541 38.460 0.146 0.000 0.985 124 Y HN 0.259 nan 8.280 nan 0.000 0.542 125 V N -2.007 118.011 119.914 0.173 0.000 3.556 125 V HA 0.126 4.248 4.120 0.003 0.000 0.287 125 V C 0.523 176.654 176.094 0.062 0.000 1.422 125 V CA -0.398 61.968 62.300 0.110 0.000 1.038 125 V CB -0.785 31.108 31.823 0.117 0.000 0.850 125 V HN 0.312 nan 8.190 nan 0.000 0.437 126 Q N 1.581 121.408 119.800 0.044 0.000 2.315 126 Q HA 0.416 4.758 4.340 0.003 0.000 0.289 126 Q C 1.086 177.098 176.000 0.019 0.000 1.044 126 Q CA 0.731 56.549 55.803 0.025 0.000 0.920 126 Q CB 0.495 29.239 28.738 0.010 0.000 1.214 126 Q HN 1.051 nan 8.270 nan 0.000 0.392 127 G N 1.920 110.730 108.800 0.017 0.000 2.189 127 G HA2 -0.332 3.630 3.960 0.003 0.000 0.267 127 G HA3 -0.332 3.630 3.960 0.003 0.000 0.267 127 G C 0.517 175.425 174.900 0.013 0.000 0.975 127 G CA 0.211 45.318 45.100 0.013 0.000 0.644 127 G HN 0.767 nan 8.290 nan 0.000 0.537 128 c N 0.679 119.290 118.600 0.018 0.000 2.618 128 c HA 0.522 5.094 4.570 0.003 0.000 0.264 128 c C 2.268 176.366 174.090 0.013 0.000 1.334 128 c CA 0.492 56.829 56.329 0.014 0.000 1.731 128 c CB -1.002 41.517 42.510 0.014 0.000 1.852 128 c HN 2.060 nan 8.230 nan 0.000 0.566 129 G N 1.539 110.348 108.800 0.016 0.000 2.295 129 G HA2 -0.140 3.822 3.960 0.003 0.000 0.287 129 G HA3 -0.140 3.822 3.960 0.003 0.000 0.287 129 G C -0.022 174.888 174.900 0.017 0.000 1.055 129 G CA 0.587 45.696 45.100 0.015 0.000 0.922 129 G HN 0.925 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556