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 2rfl_1_D DATA FIRST_RESID 4 DATA SEQUENCE SFPTRVYLLR HAKAXXXXXX XXDFDRGLNE AGFAEAEIIA DLAADRRYRP DATA SEQUENCE DLILSSTAAR CRQTTQAWQR AFXXXIDIVY IDEXYNARSE TYLSLIAAQT DATA SEQUENCE EVQSVXLVGH NPTXEATLEA XIGEDLLHAA LPSGFPTSGL AVLDQDXXXX DATA SEQUENCE XXXNRWRLID FLAPG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.477 174.600 -0.205 0.000 1.055 4 S CA 0.000 58.087 58.200 -0.189 0.000 1.107 4 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 5 F N 2.971 122.929 119.950 0.012 0.000 2.371 5 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 5 F C -1.888 173.953 175.800 0.068 0.000 1.107 5 F CA -1.774 56.248 58.000 0.038 0.000 1.137 5 F CB 0.756 39.774 39.000 0.030 0.000 1.214 5 F HN 0.374 nan 8.300 nan 0.000 0.536 6 P HA 0.117 nan 4.420 nan 0.000 0.271 6 P C 0.419 177.923 177.300 0.339 0.000 1.216 6 P CA -0.092 63.228 63.100 0.368 0.000 0.776 6 P CB 0.631 32.470 31.700 0.231 0.000 0.881 7 T N -0.724 114.012 114.554 0.303 0.000 3.065 7 T HA 0.152 4.501 4.350 -0.000 0.000 0.252 7 T C 0.597 175.435 174.700 0.230 0.000 1.099 7 T CA 0.106 62.308 62.100 0.170 0.000 1.063 7 T CB -0.002 68.880 68.868 0.024 0.000 0.948 7 T HN 0.279 nan 8.240 nan 0.000 0.506 8 R N 0.750 121.359 120.500 0.183 0.000 2.575 8 R HA 0.639 4.978 4.340 -0.000 0.000 0.293 8 R C -2.146 174.053 176.300 -0.169 0.000 0.983 8 R CA -0.597 55.492 56.100 -0.018 0.000 0.887 8 R CB 1.972 32.233 30.300 -0.065 0.000 1.184 8 R HN 0.080 nan 8.270 nan 0.000 0.445 9 V N 5.313 124.994 119.914 -0.388 0.000 2.577 9 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 9 V C -1.251 174.503 176.094 -0.566 0.000 1.042 9 V CA -0.769 61.270 62.300 -0.435 0.000 0.872 9 V CB 1.450 32.951 31.823 -0.537 0.000 0.998 9 V HN 0.679 nan 8.190 nan 0.000 0.423 10 Y N 4.502 124.674 120.300 -0.213 0.000 2.360 10 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 10 Y C -0.052 175.710 175.900 -0.229 0.000 1.039 10 Y CA -0.951 57.010 58.100 -0.232 0.000 1.109 10 Y CB 1.573 39.877 38.460 -0.260 0.000 1.201 10 Y HN 0.415 nan 8.280 nan 0.000 0.458 11 L N 4.811 126.017 121.223 -0.029 0.000 2.343 11 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 11 L C -1.314 175.569 176.870 0.023 0.000 0.996 11 L CA -0.746 54.067 54.840 -0.045 0.000 0.831 11 L CB 1.638 43.694 42.059 -0.006 0.000 1.232 11 L HN 0.446 nan 8.230 nan 0.000 0.413 12 L N 4.411 125.573 121.223 -0.101 0.000 2.319 12 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 12 L C 0.034 176.857 176.870 -0.078 0.000 1.005 12 L CA -0.116 54.700 54.840 -0.041 0.000 0.828 12 L CB 1.471 43.429 42.059 -0.168 0.000 1.227 12 L HN 0.504 nan 8.230 nan 0.000 0.415 13 R N 2.019 122.564 120.500 0.075 0.000 2.594 13 R HA 0.230 4.570 4.340 -0.000 0.000 0.272 13 R C -0.464 175.787 176.300 -0.082 0.000 1.074 13 R CA -0.462 55.580 56.100 -0.097 0.000 1.105 13 R CB 0.429 30.769 30.300 0.067 0.000 1.008 13 R HN 0.802 nan 8.270 nan 0.000 0.472 14 H N 1.108 120.174 119.070 -0.007 0.000 2.757 14 H HA 0.299 4.855 4.556 -0.000 0.000 0.370 14 H C -0.008 175.347 175.328 0.046 0.000 1.172 14 H CA -0.225 55.819 56.048 -0.006 0.000 1.426 14 H CB 0.346 30.078 29.762 -0.050 0.000 1.438 14 H HN 0.684 nan 8.280 nan 0.000 0.612 15 A N 1.815 124.776 122.820 0.235 0.000 2.387 15 A HA 0.140 4.460 4.320 -0.000 0.000 0.251 15 A C 0.383 178.096 177.584 0.215 0.000 1.113 15 A CA -0.408 51.728 52.037 0.166 0.000 0.794 15 A CB -0.136 18.899 19.000 0.058 0.000 1.069 15 A HN 0.830 nan 8.150 nan 0.000 0.506 16 K N -0.382 120.087 120.400 0.116 0.000 2.350 16 K HA 0.457 4.776 4.320 -0.000 0.000 0.279 16 K C 0.031 176.638 176.600 0.012 0.000 1.027 16 K CA 0.465 56.810 56.287 0.096 0.000 0.969 16 K CB 0.499 33.041 32.500 0.070 0.000 0.954 16 K HN 0.813 nan 8.250 nan 0.000 0.474 27 F N 1.637 121.542 119.950 -0.076 0.000 2.202 27 F HA 0.021 4.548 4.527 -0.001 0.000 0.301 27 F C 1.155 176.824 175.800 -0.218 0.000 1.082 27 F CA 1.657 59.446 58.000 -0.352 0.000 1.313 27 F CB 0.189 38.929 39.000 -0.433 0.000 1.024 27 F HN -0.074 nan 8.300 nan 0.000 0.495 28 D N 0.106 120.494 120.400 -0.020 0.000 2.339 28 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 28 D C 0.280 176.520 176.300 -0.101 0.000 1.050 28 D CA 0.161 54.113 54.000 -0.079 0.000 0.856 28 D CB -0.100 40.723 40.800 0.038 0.000 0.922 28 D HN 0.231 nan 8.370 nan 0.000 0.518 29 R N 0.313 120.751 120.500 -0.103 0.000 2.401 29 R HA 0.413 4.753 4.340 -0.000 0.000 0.299 29 R C 1.007 177.227 176.300 -0.134 0.000 1.064 29 R CA -0.061 55.985 56.100 -0.090 0.000 1.000 29 R CB 0.813 31.071 30.300 -0.071 0.000 0.973 29 R HN -0.083 nan 8.270 nan 0.000 0.438 30 G N 2.516 111.252 108.800 -0.105 0.000 2.580 30 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 30 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 30 G C -0.317 174.464 174.900 -0.198 0.000 1.212 30 G CA -0.895 44.124 45.100 -0.134 0.000 0.939 30 G HN 0.369 nan 8.290 nan 0.000 0.513 31 L N 1.004 122.006 121.223 -0.370 0.000 2.331 31 L HA 0.191 4.530 4.340 -0.000 0.000 0.278 31 L C 1.243 177.877 176.870 -0.393 0.000 1.106 31 L CA -0.618 53.941 54.840 -0.468 0.000 0.824 31 L CB 0.586 42.169 42.059 -0.794 0.000 1.142 31 L HN 0.838 nan 8.230 nan 0.000 0.443 32 N N 1.849 120.443 118.700 -0.178 0.000 2.262 32 N HA -0.049 4.690 4.740 -0.000 0.000 0.260 32 N C 0.921 176.442 175.510 0.019 0.000 1.305 32 N CA -0.325 52.696 53.050 -0.048 0.000 0.913 32 N CB 0.486 38.968 38.487 -0.008 0.000 1.116 32 N HN 0.775 nan 8.380 nan 0.000 0.512 33 E N -0.898 119.353 120.200 0.086 0.000 2.097 33 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 33 E C 1.613 178.289 176.600 0.126 0.000 1.000 33 E CA 1.603 58.084 56.400 0.134 0.000 0.804 33 E CB -0.333 29.420 29.700 0.089 0.000 0.740 33 E HN 0.654 nan 8.360 nan 0.000 0.454 34 A N 0.919 123.783 122.820 0.074 0.000 2.238 34 A HA 0.298 4.618 4.320 -0.000 0.000 0.210 34 A C 2.176 179.790 177.584 0.050 0.000 1.179 34 A CA 0.604 52.680 52.037 0.065 0.000 0.827 34 A CB -0.264 18.766 19.000 0.050 0.000 0.856 34 A HN 0.396 nan 8.150 nan 0.000 0.488 35 G N -0.089 108.711 108.800 -0.001 0.000 2.484 35 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 35 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 35 G C 1.243 176.104 174.900 -0.065 0.000 1.219 35 G CA 1.174 46.223 45.100 -0.086 0.000 0.791 35 G HN 0.369 nan 8.290 nan 0.000 0.550 36 F N 1.985 121.964 119.950 0.047 0.000 2.126 36 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 36 F C 3.075 178.896 175.800 0.035 0.000 1.096 36 F CA 0.814 58.838 58.000 0.041 0.000 1.255 36 F CB -0.722 38.294 39.000 0.027 0.000 0.997 36 F HN 0.250 nan 8.300 nan 0.000 0.479 37 A N -0.151 122.798 122.820 0.216 0.000 1.865 37 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 37 A C 2.137 179.778 177.584 0.095 0.000 1.191 37 A CA 2.020 54.134 52.037 0.128 0.000 0.623 37 A CB -0.869 18.188 19.000 0.094 0.000 0.826 37 A HN 0.414 nan 8.150 nan 0.000 0.444 38 E N -0.392 119.861 120.200 0.089 0.000 2.107 38 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 38 E C 2.288 178.940 176.600 0.088 0.000 0.982 38 E CA 0.718 57.164 56.400 0.077 0.000 0.809 38 E CB -0.314 29.431 29.700 0.075 0.000 0.756 38 E HN 0.597 nan 8.360 nan 0.000 0.459 39 A N 1.641 124.528 122.820 0.112 0.000 1.859 39 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 39 A C 2.077 179.709 177.584 0.080 0.000 1.242 39 A CA 2.063 54.183 52.037 0.139 0.000 0.661 39 A CB -0.782 18.325 19.000 0.178 0.000 0.842 39 A HN 0.130 nan 8.150 nan 0.000 0.455 40 E N -0.465 119.775 120.200 0.068 0.000 2.065 40 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 40 E C 1.718 178.286 176.600 -0.055 0.000 1.016 40 E CA 1.478 57.873 56.400 -0.008 0.000 0.818 40 E CB -0.583 29.123 29.700 0.011 0.000 0.749 40 E HN 0.554 nan 8.360 nan 0.000 0.453 41 I N 0.288 120.849 120.570 -0.014 0.000 2.236 41 I HA -0.287 3.883 4.170 -0.000 0.000 0.249 41 I C 1.783 177.880 176.117 -0.033 0.000 1.102 41 I CA 0.948 62.236 61.300 -0.020 0.000 1.365 41 I CB -0.155 37.852 38.000 0.012 0.000 1.051 41 I HN 0.179 nan 8.210 nan 0.000 0.420 42 I N -0.432 120.129 120.570 -0.016 0.000 2.852 42 I HA 0.013 4.182 4.170 -0.000 0.000 0.264 42 I C 2.531 178.550 176.117 -0.163 0.000 1.179 42 I CA 1.047 62.346 61.300 -0.002 0.000 1.480 42 I CB -1.796 36.273 38.000 0.115 0.000 1.111 42 I HN 0.132 nan 8.210 nan 0.000 0.441 43 A N 0.887 123.486 122.820 -0.368 0.000 1.897 43 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 43 A C 1.940 179.167 177.584 -0.596 0.000 1.181 43 A CA 1.549 53.044 52.037 -0.903 0.000 0.620 43 A CB -0.388 18.058 19.000 -0.924 0.000 0.821 43 A HN 0.294 nan 8.150 nan 0.000 0.443 44 D N -0.418 119.764 120.400 -0.363 0.000 2.162 44 D HA -0.067 4.572 4.640 -0.000 0.000 0.203 44 D C 1.798 177.947 176.300 -0.250 0.000 0.967 44 D CA 0.691 54.506 54.000 -0.310 0.000 0.840 44 D CB -0.394 40.276 40.800 -0.215 0.000 0.972 44 D HN 0.263 nan 8.370 nan 0.000 0.482 45 L N 1.249 122.365 121.223 -0.178 0.000 2.042 45 L HA -0.127 4.212 4.340 -0.000 0.000 0.210 45 L C 2.142 178.935 176.870 -0.127 0.000 1.076 45 L CA 1.491 56.261 54.840 -0.117 0.000 0.749 45 L CB -0.740 41.288 42.059 -0.051 0.000 0.893 45 L HN -0.030 nan 8.230 nan 0.000 0.432 46 A N -1.453 121.292 122.820 -0.124 0.000 2.014 46 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 46 A C 2.291 179.861 177.584 -0.022 0.000 1.163 46 A CA 1.386 53.428 52.037 0.008 0.000 0.652 46 A CB -0.688 18.318 19.000 0.010 0.000 0.808 46 A HN 0.476 nan 8.150 nan 0.000 0.449 47 A N -0.655 122.042 122.820 -0.204 0.000 2.095 47 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 47 A C 1.547 178.957 177.584 -0.289 0.000 1.162 47 A CA 1.115 52.927 52.037 -0.375 0.000 0.753 47 A CB -0.237 18.095 19.000 -1.114 0.000 0.840 47 A HN 0.345 nan 8.150 nan 0.000 0.468 48 D N 0.309 120.557 120.400 -0.254 0.000 2.149 48 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 48 D C 1.843 178.015 176.300 -0.212 0.000 0.990 48 D CA 0.994 54.875 54.000 -0.198 0.000 0.839 48 D CB -0.075 40.626 40.800 -0.166 0.000 0.948 48 D HN 0.304 nan 8.370 nan 0.000 0.460 49 R N 0.020 120.320 120.500 -0.334 0.000 2.317 49 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 49 R C 0.109 176.153 176.300 -0.427 0.000 0.914 49 R CA -0.149 55.620 56.100 -0.552 0.000 1.060 49 R CB 0.446 29.981 30.300 -1.274 0.000 1.015 49 R HN -0.084 nan 8.270 nan 0.000 0.498 50 R N 0.483 120.894 120.500 -0.147 0.000 3.422 50 R HA -0.171 4.169 4.340 -0.000 0.000 0.267 50 R C -1.038 175.426 176.300 0.274 0.000 1.074 50 R CA 0.507 56.667 56.100 0.101 0.000 0.718 50 R CB -2.718 27.636 30.300 0.090 0.000 1.157 50 R HN 0.237 nan 8.270 nan 0.000 0.440 51 Y N 0.200 120.660 120.300 0.266 0.000 2.830 51 Y HA 0.217 4.767 4.550 -0.001 0.000 0.371 51 Y C 1.321 177.172 175.900 -0.082 0.000 1.246 51 Y CA -0.858 57.370 58.100 0.214 0.000 1.890 51 Y CB 0.003 38.612 38.460 0.248 0.000 1.995 51 Y HN -0.044 nan 8.280 nan 0.000 0.430 52 R N 3.467 124.026 120.500 0.098 0.000 2.204 52 R HA 0.299 4.639 4.340 -0.000 0.000 0.341 52 R C -2.739 173.430 176.300 -0.218 0.000 1.035 52 R CA -1.692 54.238 56.100 -0.283 0.000 0.887 52 R CB 0.571 30.807 30.300 -0.106 0.000 1.114 52 R HN 0.114 nan 8.270 nan 0.000 0.473 53 P HA 0.086 nan 4.420 nan 0.000 0.275 53 P C -0.475 176.745 177.300 -0.133 0.000 1.227 53 P CA -0.292 62.705 63.100 -0.171 0.000 0.781 53 P CB 0.971 32.503 31.700 -0.281 0.000 0.906 54 D N 0.691 121.066 120.400 -0.041 0.000 2.178 54 D HA -0.064 4.575 4.640 -0.000 0.000 0.201 54 D C 0.541 176.790 176.300 -0.084 0.000 0.980 54 D CA 1.582 55.549 54.000 -0.055 0.000 0.842 54 D CB 0.056 40.833 40.800 -0.038 0.000 0.948 54 D HN 0.195 nan 8.370 nan 0.000 0.472 55 L N 0.077 121.242 121.223 -0.096 0.000 2.455 55 L HA 0.395 4.734 4.340 -0.000 0.000 0.264 55 L C -1.510 175.256 176.870 -0.174 0.000 0.968 55 L CA -0.567 54.198 54.840 -0.125 0.000 0.827 55 L CB 2.204 44.202 42.059 -0.102 0.000 1.317 55 L HN -0.237 nan 8.230 nan 0.000 0.407 56 I N 5.659 126.097 120.570 -0.220 0.000 2.321 56 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 56 I C -0.772 175.163 176.117 -0.303 0.000 0.998 56 I CA -0.528 60.598 61.300 -0.290 0.000 1.227 56 I CB 1.329 39.122 38.000 -0.345 0.000 1.368 56 I HN 0.434 nan 8.210 nan 0.000 0.466 57 L N 6.037 127.085 121.223 -0.292 0.000 2.262 57 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 57 L C 0.076 176.743 176.870 -0.338 0.000 1.035 57 L CA -0.124 54.539 54.840 -0.294 0.000 0.820 57 L CB 1.354 43.274 42.059 -0.232 0.000 1.204 57 L HN 0.552 nan 8.230 nan 0.000 0.424 58 S N 1.753 117.251 115.700 -0.337 0.000 2.521 58 S HA 0.531 5.001 4.470 -0.000 0.000 0.295 58 S C -0.077 174.497 174.600 -0.044 0.000 1.098 58 S CA -0.704 57.349 58.200 -0.244 0.000 0.999 58 S CB 1.482 64.524 63.200 -0.263 0.000 1.034 58 S HN 0.621 nan 8.310 nan 0.000 0.483 59 S N 2.995 118.692 115.700 -0.005 0.000 2.550 59 S HA 0.021 4.491 4.470 -0.000 0.000 0.285 59 S C 1.361 176.094 174.600 0.221 0.000 1.326 59 S CA 0.240 58.545 58.200 0.175 0.000 1.037 59 S CB 0.036 63.404 63.200 0.281 0.000 0.838 59 S HN 0.955 nan 8.310 nan 0.000 0.519 60 T N -2.216 112.481 114.554 0.240 0.000 3.169 60 T HA 0.417 4.767 4.350 -0.000 0.000 0.250 60 T C 0.590 175.179 174.700 -0.185 0.000 1.111 60 T CA 0.025 62.211 62.100 0.143 0.000 1.010 60 T CB -0.365 68.670 68.868 0.278 0.000 0.984 60 T HN 0.876 nan 8.240 nan 0.000 0.537 61 A N 0.908 123.540 122.820 -0.313 0.000 2.388 61 A HA 0.772 5.092 4.320 -0.000 0.000 0.257 61 A C 1.890 179.116 177.584 -0.596 0.000 1.095 61 A CA -0.059 51.430 52.037 -0.912 0.000 0.791 61 A CB -0.046 18.721 19.000 -0.389 0.000 1.029 61 A HN 0.451 nan 8.150 nan 0.000 0.489 62 A N 2.333 124.734 122.820 -0.699 0.000 1.909 62 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 62 A C 2.185 179.629 177.584 -0.234 0.000 1.223 62 A CA 2.351 54.172 52.037 -0.360 0.000 0.658 62 A CB -0.601 18.227 19.000 -0.286 0.000 0.831 62 A HN 1.013 nan 8.150 nan 0.000 0.462 63 R N -0.958 119.388 120.500 -0.255 0.000 2.148 63 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 63 R C 2.061 178.290 176.300 -0.118 0.000 1.088 63 R CA 1.585 57.550 56.100 -0.225 0.000 0.985 63 R CB -1.037 29.051 30.300 -0.353 0.000 0.880 63 R HN 0.490 nan 8.270 nan 0.000 0.451 64 C N 0.962 120.203 119.300 -0.097 0.000 2.489 64 C HA 0.140 4.600 4.460 -0.000 0.000 0.279 64 C C 2.740 177.743 174.990 0.022 0.000 1.266 64 C CA 0.445 59.448 59.018 -0.025 0.000 1.707 64 C CB -0.865 26.836 27.740 -0.064 0.000 2.059 64 C HN 0.531 nan 8.230 nan 0.000 0.481 65 R N 0.457 120.962 120.500 0.008 0.000 2.119 65 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 65 R C 2.272 178.621 176.300 0.082 0.000 1.146 65 R CA 1.793 57.931 56.100 0.063 0.000 0.962 65 R CB -0.299 29.946 30.300 -0.092 0.000 0.863 65 R HN 0.674 nan 8.270 nan 0.000 0.442 66 Q N -1.211 118.613 119.800 0.041 0.000 2.083 66 Q HA -0.072 4.267 4.340 -0.000 0.000 0.198 66 Q C 2.022 178.111 176.000 0.148 0.000 0.969 66 Q CA 1.724 57.588 55.803 0.101 0.000 0.838 66 Q CB 0.155 28.904 28.738 0.019 0.000 0.900 66 Q HN 0.301 nan 8.270 nan 0.000 0.436 67 T N 0.199 114.815 114.554 0.104 0.000 2.720 67 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 67 T C 1.916 176.757 174.700 0.234 0.000 1.037 67 T CA 1.726 63.925 62.100 0.165 0.000 1.144 67 T CB -0.418 68.526 68.868 0.127 0.000 0.864 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 T N 1.922 116.564 114.554 0.148 0.000 2.788 68 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 68 T C 2.187 177.024 174.700 0.229 0.000 1.044 68 T CA 0.909 63.086 62.100 0.129 0.000 1.139 68 T CB -0.245 68.671 68.868 0.079 0.000 0.867 68 T HN 0.319 nan 8.240 nan 0.000 0.454 69 Q N 0.824 120.754 119.800 0.218 0.000 2.135 69 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 69 Q C 2.602 178.730 176.000 0.213 0.000 0.981 69 Q CA 1.501 57.424 55.803 0.200 0.000 0.856 69 Q CB -0.770 28.072 28.738 0.174 0.000 0.902 69 Q HN 0.601 nan 8.270 nan 0.000 0.425 70 A N -0.155 122.820 122.820 0.258 0.000 1.902 70 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 70 A C 1.766 179.465 177.584 0.192 0.000 1.181 70 A CA 1.179 53.336 52.037 0.201 0.000 0.623 70 A CB -0.978 18.139 19.000 0.195 0.000 0.818 70 A HN 0.429 nan 8.150 nan 0.000 0.443 71 W N 0.371 121.737 121.300 0.111 0.000 2.425 71 W HA -0.064 4.596 4.660 -0.001 0.000 0.277 71 W C 2.549 179.179 176.519 0.185 0.000 1.231 71 W CA 1.242 58.685 57.345 0.162 0.000 1.248 71 W CB -0.297 29.196 29.460 0.055 0.000 1.117 71 W HN 0.473 nan 8.180 nan 0.000 0.568 72 Q N -0.084 119.905 119.800 0.316 0.000 2.084 72 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 72 Q C 2.164 178.264 176.000 0.166 0.000 0.978 72 Q CA 1.317 57.246 55.803 0.210 0.000 0.844 72 Q CB -0.442 28.389 28.738 0.155 0.000 0.898 72 Q HN 0.348 nan 8.270 nan 0.000 0.426 73 R N 0.264 120.839 120.500 0.125 0.000 2.075 73 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 73 R C 2.064 178.369 176.300 0.009 0.000 1.126 73 R CA 1.157 57.288 56.100 0.052 0.000 0.963 73 R CB -0.172 30.140 30.300 0.020 0.000 0.858 73 R HN 0.174 nan 8.270 nan 0.000 0.435 74 A N -0.313 122.509 122.820 0.003 0.000 2.206 74 A HA 0.107 4.426 4.320 -0.000 0.000 0.211 74 A C 0.180 177.505 177.584 -0.432 0.000 1.158 74 A CA 0.657 52.562 52.037 -0.221 0.000 0.761 74 A CB 0.123 18.926 19.000 -0.329 0.000 0.801 74 A HN 0.095 nan 8.150 nan 0.000 0.473 80 D N 7.527 127.889 120.400 -0.063 0.000 2.371 80 D HA 0.495 5.134 4.640 -0.000 0.000 0.256 80 D C -0.243 175.985 176.300 -0.120 0.000 1.193 80 D CA 0.690 54.647 54.000 -0.071 0.000 0.881 80 D CB 1.442 42.205 40.800 -0.062 0.000 1.143 80 D HN 0.462 nan 8.370 nan 0.000 0.473 81 I N 2.482 122.972 120.570 -0.133 0.000 2.406 81 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 81 I C -0.386 175.552 176.117 -0.299 0.000 0.999 81 I CA -0.849 60.297 61.300 -0.257 0.000 1.124 81 I CB 1.817 39.665 38.000 -0.254 0.000 1.289 81 I HN -0.055 nan 8.210 nan 0.000 0.441 82 V N 6.536 126.229 119.914 -0.368 0.000 2.628 82 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 82 V C -1.034 174.799 176.094 -0.434 0.000 1.045 82 V CA -0.763 61.370 62.300 -0.279 0.000 0.905 82 V CB 1.820 33.565 31.823 -0.130 0.000 0.997 82 V HN 0.386 nan 8.190 nan 0.000 0.436 83 Y N 4.218 124.501 120.300 -0.028 0.000 2.331 83 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 83 Y C 0.084 175.987 175.900 0.006 0.000 0.976 83 Y CA -0.596 57.495 58.100 -0.015 0.000 1.137 83 Y CB 1.454 39.914 38.460 -0.001 0.000 1.172 83 Y HN 0.413 nan 8.280 nan 0.000 0.478 84 I N 3.696 124.348 120.570 0.137 0.000 2.448 84 I HA 0.169 4.338 4.170 -0.000 0.000 0.281 84 I C 0.270 176.482 176.117 0.159 0.000 1.027 84 I CA -0.366 60.997 61.300 0.105 0.000 1.111 84 I CB 1.466 39.487 38.000 0.035 0.000 1.236 84 I HN 0.707 nan 8.210 nan 0.000 0.452 85 D N 3.920 124.423 120.400 0.172 0.000 2.221 85 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 85 D C 0.844 177.286 176.300 0.237 0.000 0.982 85 D CA 1.282 55.410 54.000 0.213 0.000 0.857 85 D CB 0.423 41.305 40.800 0.136 0.000 0.934 85 D HN 0.540 nan 8.370 nan 0.000 0.475 89 N N 3.348 121.659 118.700 -0.648 0.000 2.696 89 N HA -0.168 4.571 4.740 -0.000 0.000 0.256 89 N C -1.247 174.170 175.510 -0.154 0.000 1.031 89 N CA 0.991 53.768 53.050 -0.454 0.000 0.730 89 N CB -0.726 37.435 38.487 -0.543 0.000 0.894 89 N HN 1.077 nan 8.380 nan 0.000 0.544 90 A N 1.672 124.444 122.820 -0.080 0.000 2.492 90 A HA 0.232 4.551 4.320 -0.000 0.000 0.254 90 A C 1.563 179.113 177.584 -0.056 0.000 1.091 90 A CA 0.277 52.303 52.037 -0.019 0.000 0.768 90 A CB 0.218 19.198 19.000 -0.033 0.000 1.028 90 A HN 0.727 nan 8.150 nan 0.000 0.498 91 R N 1.813 122.298 120.500 -0.025 0.000 2.235 91 R HA 0.027 4.366 4.340 -0.000 0.000 0.213 91 R C 0.157 176.431 176.300 -0.043 0.000 1.059 91 R CA 1.100 57.181 56.100 -0.032 0.000 0.997 91 R CB -0.166 30.127 30.300 -0.012 0.000 0.884 91 R HN 0.434 nan 8.270 nan 0.000 0.462 92 S N 0.984 116.653 115.700 -0.053 0.000 2.585 92 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 92 S C 0.538 175.063 174.600 -0.124 0.000 1.241 92 S CA -0.700 57.458 58.200 -0.069 0.000 1.041 92 S CB 1.906 65.076 63.200 -0.050 0.000 0.987 92 S HN 0.376 nan 8.310 nan 0.000 0.512 93 E N 1.147 121.282 120.200 -0.109 0.000 2.150 93 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 93 E C 0.679 177.158 176.600 -0.202 0.000 0.985 93 E CA 1.117 57.441 56.400 -0.126 0.000 0.814 93 E CB 0.255 29.906 29.700 -0.082 0.000 0.752 93 E HN 0.770 nan 8.360 nan 0.000 0.466 94 T N -3.868 110.549 114.554 -0.228 0.000 2.762 94 T HA 0.248 4.598 4.350 -0.000 0.000 0.301 94 T C -0.495 174.031 174.700 -0.289 0.000 1.299 94 T CA -0.830 61.097 62.100 -0.288 0.000 1.005 94 T CB 0.417 69.201 68.868 -0.141 0.000 1.377 94 T HN 0.003 nan 8.240 nan 0.000 0.504 95 Y N 0.630 120.887 120.300 -0.071 0.000 2.571 95 Y HA 0.393 4.943 4.550 -0.001 0.000 0.275 95 Y C 1.879 177.737 175.900 -0.070 0.000 1.179 95 Y CA -0.945 57.114 58.100 -0.069 0.000 1.242 95 Y CB -0.184 38.221 38.460 -0.092 0.000 1.126 95 Y HN 0.361 nan 8.280 nan 0.000 0.524 96 L N -0.459 120.795 121.223 0.052 0.000 2.089 96 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 96 L C 2.002 178.898 176.870 0.043 0.000 1.079 96 L CA 1.787 56.641 54.840 0.024 0.000 0.758 96 L CB -1.212 40.855 42.059 0.015 0.000 0.891 96 L HN 0.222 nan 8.230 nan 0.000 0.433 97 S N -0.657 115.074 115.700 0.051 0.000 2.414 97 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 97 S C 2.015 176.641 174.600 0.042 0.000 1.022 97 S CA 0.462 58.690 58.200 0.048 0.000 0.958 97 S CB -0.078 63.147 63.200 0.042 0.000 0.797 97 S HN 0.316 nan 8.310 nan 0.000 0.493 98 L N 1.153 122.403 121.223 0.045 0.000 2.043 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 98 L C 2.146 179.013 176.870 -0.005 0.000 1.075 98 L CA 1.373 56.219 54.840 0.011 0.000 0.752 98 L CB -0.664 41.386 42.059 -0.016 0.000 0.891 98 L HN 0.274 nan 8.230 nan 0.000 0.432 99 I N -0.493 120.074 120.570 -0.004 0.000 2.252 99 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 99 I C 2.611 178.759 176.117 0.052 0.000 1.102 99 I CA 1.259 62.556 61.300 -0.006 0.000 1.385 99 I CB -0.439 37.530 38.000 -0.052 0.000 1.064 99 I HN 0.177 nan 8.210 nan 0.000 0.414 100 A N 0.325 123.187 122.820 0.070 0.000 2.119 100 A HA 0.130 4.449 4.320 -0.000 0.000 0.216 100 A C 2.380 180.009 177.584 0.074 0.000 1.152 100 A CA 1.174 53.270 52.037 0.099 0.000 0.708 100 A CB -0.567 18.494 19.000 0.101 0.000 0.805 100 A HN 0.392 nan 8.150 nan 0.000 0.460 101 A N -1.021 121.830 122.820 0.051 0.000 2.119 101 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 101 A C 0.948 178.555 177.584 0.037 0.000 1.152 101 A CA 0.505 52.565 52.037 0.039 0.000 0.708 101 A CB -0.036 18.980 19.000 0.026 0.000 0.805 101 A HN 0.378 nan 8.150 nan 0.000 0.460 102 Q N 0.779 120.605 119.800 0.043 0.000 2.810 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.236 102 Q C 0.813 176.852 176.000 0.064 0.000 1.278 102 Q CA 0.580 56.402 55.803 0.032 0.000 1.065 102 Q CB -0.219 28.527 28.738 0.013 0.000 1.364 102 Q HN 0.589 nan 8.270 nan 0.000 0.570 103 T N -2.527 112.066 114.554 0.065 0.000 3.085 103 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 103 T C 0.634 175.410 174.700 0.126 0.000 1.127 103 T CA 0.603 62.770 62.100 0.112 0.000 1.103 103 T CB 0.192 69.112 68.868 0.086 0.000 0.921 103 T HN 0.400 nan 8.240 nan 0.000 0.510 104 E N 0.696 120.896 120.200 -0.001 0.000 2.876 104 E HA 0.296 4.646 4.350 -0.000 0.000 0.208 104 E C -0.917 175.488 176.600 -0.326 0.000 0.981 104 E CA -0.187 56.122 56.400 -0.152 0.000 1.174 104 E CB 1.459 31.108 29.700 -0.085 0.000 1.047 104 E HN 0.314 nan 8.360 nan 0.000 0.477 105 V N 1.871 121.634 119.914 -0.251 0.000 2.409 105 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 105 V C 1.216 177.190 176.094 -0.200 0.000 1.020 105 V CA -0.400 61.769 62.300 -0.219 0.000 0.848 105 V CB 1.824 33.596 31.823 -0.084 0.000 0.990 105 V HN 0.153 nan 8.190 nan 0.000 0.430 106 Q N 3.423 123.073 119.800 -0.250 0.000 2.119 106 Q HA -0.065 4.274 4.340 -0.000 0.000 0.201 106 Q C 0.755 176.876 176.000 0.202 0.000 0.972 106 Q CA 1.507 57.330 55.803 0.032 0.000 0.847 106 Q CB 0.350 29.114 28.738 0.043 0.000 0.903 106 Q HN 0.902 nan 8.270 nan 0.000 0.433 107 S N -0.889 114.876 115.700 0.108 0.000 2.572 107 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 107 S C -0.888 173.768 174.600 0.094 0.000 1.150 107 S CA -0.866 57.412 58.200 0.130 0.000 0.944 107 S CB 1.819 65.146 63.200 0.211 0.000 1.071 107 S HN 0.169 nan 8.310 nan 0.000 0.479 111 V N 1.540 121.227 119.914 -0.377 0.000 2.275 111 V HA 0.859 4.979 4.120 -0.000 0.000 0.272 111 V C 0.494 176.393 176.094 -0.326 0.000 1.028 111 V CA 0.007 62.117 62.300 -0.317 0.000 0.810 111 V CB 0.728 32.382 31.823 -0.282 0.000 1.043 111 V HN 0.905 nan 8.190 nan 0.000 0.453 112 G N 3.027 111.626 108.800 -0.335 0.000 3.166 112 G HA2 0.672 4.632 3.960 -0.000 0.000 0.267 112 G HA3 0.672 4.632 3.960 -0.000 0.000 0.267 112 G C -1.151 173.548 174.900 -0.335 0.000 1.256 112 G CA -0.552 44.346 45.100 -0.337 0.000 0.859 112 G HN 0.561 nan 8.290 nan 0.000 0.590 113 H N -0.201 118.999 119.070 0.216 0.000 2.797 113 H HA 0.436 4.992 4.556 -0.000 0.000 0.372 113 H C -0.587 174.748 175.328 0.011 0.000 1.168 113 H CA -0.714 55.417 56.048 0.139 0.000 1.163 113 H CB 1.919 31.813 29.762 0.221 0.000 1.778 113 H HN 0.251 nan 8.280 nan 0.000 0.551 114 N N 1.581 120.338 118.700 0.095 0.000 2.515 114 N HA 0.139 4.879 4.740 -0.000 0.000 0.279 114 N C -1.487 174.037 175.510 0.024 0.000 1.164 114 N CA -1.482 51.576 53.050 0.013 0.000 0.982 114 N CB 0.726 39.228 38.487 0.025 0.000 1.170 114 N HN 0.430 nan 8.380 nan 0.000 0.474 115 P HA 0.055 nan 4.420 nan 0.000 0.241 115 P C -0.071 177.157 177.300 -0.120 0.000 1.191 115 P CA 0.502 63.570 63.100 -0.053 0.000 0.771 115 P CB 0.095 31.766 31.700 -0.048 0.000 0.929 119 A N 0.846 123.617 122.820 -0.083 0.000 1.902 119 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 119 A C 2.127 179.662 177.584 -0.081 0.000 1.181 119 A CA 2.266 54.255 52.037 -0.079 0.000 0.623 119 A CB -0.880 18.054 19.000 -0.111 0.000 0.818 119 A HN 0.333 nan 8.150 nan 0.000 0.443 120 T N 0.554 115.040 114.554 -0.114 0.000 2.595 120 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 120 T C 1.875 176.532 174.700 -0.072 0.000 1.058 120 T CA 1.334 63.376 62.100 -0.096 0.000 1.166 120 T CB -0.637 68.177 68.868 -0.089 0.000 0.863 120 T HN 0.346 nan 8.240 nan 0.000 0.415 121 L N 0.935 122.133 121.223 -0.041 0.000 2.010 121 L HA -0.277 4.063 4.340 -0.000 0.000 0.219 121 L C 2.785 179.662 176.870 0.011 0.000 1.077 121 L CA 2.188 57.040 54.840 0.020 0.000 0.773 121 L CB -0.526 41.641 42.059 0.179 0.000 0.892 121 L HN 0.454 nan 8.230 nan 0.000 0.436 122 E N -0.077 120.127 120.200 0.006 0.000 2.130 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 122 E C 1.044 177.630 176.600 -0.024 0.000 0.998 122 E CA 0.800 57.185 56.400 -0.026 0.000 0.806 122 E CB 0.007 29.682 29.700 -0.042 0.000 0.738 122 E HN 0.608 nan 8.360 nan 0.000 0.459 126 G N 2.601 111.398 108.800 -0.005 0.000 2.758 126 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 126 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 126 G C 0.523 175.363 174.900 -0.101 0.000 1.389 126 G CA 0.219 45.297 45.100 -0.035 0.000 0.845 126 G HN 0.555 nan 8.290 nan 0.000 0.572 127 E N -0.061 120.057 120.200 -0.135 0.000 2.072 127 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 127 E C 1.446 177.839 176.600 -0.345 0.000 0.985 127 E CA 1.440 57.651 56.400 -0.314 0.000 0.801 127 E CB -0.152 29.430 29.700 -0.196 0.000 0.750 127 E HN 0.512 nan 8.360 nan 0.000 0.452 128 D N 1.307 121.640 120.400 -0.112 0.000 2.156 128 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 128 D C 2.076 178.355 176.300 -0.035 0.000 0.998 128 D CA 1.238 55.222 54.000 -0.027 0.000 0.842 128 D CB -0.490 40.310 40.800 -0.001 0.000 0.974 128 D HN 0.172 nan 8.370 nan 0.000 0.447 129 L N 0.953 122.152 121.223 -0.040 0.000 2.265 129 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 129 L C 1.987 178.830 176.870 -0.046 0.000 1.117 129 L CA 0.993 55.817 54.840 -0.026 0.000 0.782 129 L CB -0.376 41.678 42.059 -0.007 0.000 0.914 129 L HN 0.068 nan 8.230 nan 0.000 0.441 130 L N -0.837 120.326 121.223 -0.099 0.000 2.023 130 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 130 L C 2.306 179.143 176.870 -0.054 0.000 1.073 130 L CA 2.048 56.819 54.840 -0.114 0.000 0.745 130 L CB -1.154 40.783 42.059 -0.203 0.000 0.900 130 L HN 0.450 nan 8.230 nan 0.000 0.435 131 H N -0.651 118.405 119.070 -0.024 0.000 2.457 131 H HA -0.033 4.523 4.556 -0.000 0.000 0.294 131 H C 2.132 177.435 175.328 -0.041 0.000 1.064 131 H CA 0.812 56.842 56.048 -0.030 0.000 1.330 131 H CB 0.277 30.029 29.762 -0.017 0.000 1.395 131 H HN 0.521 nan 8.280 nan 0.000 0.541 132 A N 1.029 123.885 122.820 0.061 0.000 1.874 132 A HA 0.022 4.341 4.320 -0.000 0.000 0.214 132 A C 2.504 180.069 177.584 -0.033 0.000 1.189 132 A CA 1.063 53.108 52.037 0.012 0.000 0.615 132 A CB -0.801 18.204 19.000 0.007 0.000 0.830 132 A HN 0.419 nan 8.150 nan 0.000 0.443 133 A N -1.007 121.776 122.820 -0.062 0.000 1.930 133 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 133 A C 0.927 178.379 177.584 -0.220 0.000 1.175 133 A CA 1.010 52.965 52.037 -0.137 0.000 0.627 133 A CB -0.290 18.619 19.000 -0.153 0.000 0.815 133 A HN 0.442 nan 8.150 nan 0.000 0.443 134 L N -0.805 120.317 121.223 -0.168 0.000 2.481 134 L HA 0.297 4.636 4.340 -0.000 0.000 0.255 134 L C -2.237 174.600 176.870 -0.054 0.000 1.192 134 L CA -1.253 53.473 54.840 -0.191 0.000 0.924 134 L CB 2.063 43.954 42.059 -0.280 0.000 1.179 134 L HN 0.019 nan 8.230 nan 0.000 0.491 135 P HA -0.120 nan 4.420 nan 0.000 0.219 135 P C 1.300 178.582 177.300 -0.030 0.000 1.150 135 P CA 0.889 63.972 63.100 -0.028 0.000 0.814 135 P CB 0.353 32.030 31.700 -0.037 0.000 0.787 136 S N -1.839 113.840 115.700 -0.034 0.000 2.554 136 S HA 0.505 4.975 4.470 -0.000 0.000 0.226 136 S C 0.830 175.432 174.600 0.003 0.000 0.980 136 S CA 0.202 58.392 58.200 -0.018 0.000 0.939 136 S CB -0.817 62.372 63.200 -0.018 0.000 0.832 136 S HN 0.334 nan 8.310 nan 0.000 0.486 137 G N 0.983 109.787 108.800 0.007 0.000 2.549 137 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.404 137 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.404 137 G C -0.839 174.091 174.900 0.050 0.000 1.292 137 G CA -0.614 44.522 45.100 0.060 0.000 0.935 137 G HN 0.461 nan 8.290 nan 0.000 0.512 138 F N 4.048 124.003 119.950 0.008 0.000 2.487 138 F HA 0.473 5.000 4.527 -0.001 0.000 0.364 138 F C -0.923 174.920 175.800 0.072 0.000 1.126 138 F CA -1.558 56.476 58.000 0.056 0.000 1.135 138 F CB 0.616 39.671 39.000 0.091 0.000 1.127 138 F HN 0.341 nan 8.300 nan 0.000 0.559 139 P HA 0.035 nan 4.420 nan 0.000 0.269 139 P C -0.521 176.927 177.300 0.246 0.000 1.209 139 P CA -0.265 62.914 63.100 0.131 0.000 0.776 139 P CB 0.299 32.036 31.700 0.061 0.000 0.876 140 T N -1.245 113.406 114.554 0.163 0.000 2.866 140 T HA -0.004 4.346 4.350 -0.000 0.000 0.293 140 T C 0.776 175.562 174.700 0.144 0.000 1.005 140 T CA 0.371 62.542 62.100 0.119 0.000 1.162 140 T CB -0.620 68.317 68.868 0.116 0.000 0.968 140 T HN 0.612 nan 8.240 nan 0.000 0.530 141 S N 1.845 117.632 115.700 0.144 0.000 3.587 141 S HA -0.136 4.334 4.470 -0.000 0.000 0.337 141 S C 0.773 175.472 174.600 0.165 0.000 1.119 141 S CA 0.606 58.904 58.200 0.164 0.000 0.976 141 S CB -1.686 61.606 63.200 0.154 0.000 0.922 141 S HN 1.609 nan 8.310 nan 0.000 0.503 142 G N 0.423 109.339 108.800 0.195 0.000 2.503 142 G HA2 0.507 4.466 3.960 -0.000 0.000 0.257 142 G HA3 0.507 4.466 3.960 -0.000 0.000 0.257 142 G C -0.670 174.146 174.900 -0.140 0.000 1.214 142 G CA -0.321 44.803 45.100 0.041 0.000 0.839 142 G HN 0.847 nan 8.290 nan 0.000 0.559 143 L N 1.999 122.837 121.223 -0.641 0.000 2.377 143 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 143 L C 0.270 176.624 176.870 -0.860 0.000 0.991 143 L CA -0.796 53.780 54.840 -0.440 0.000 0.851 143 L CB 1.208 43.232 42.059 -0.058 0.000 1.218 143 L HN 0.641 nan 8.230 nan 0.000 0.420 144 A N 5.305 127.832 122.820 -0.489 0.000 2.269 144 A HA 0.657 4.977 4.320 -0.000 0.000 0.302 144 A C -0.609 176.868 177.584 -0.179 0.000 1.266 144 A CA -0.432 51.433 52.037 -0.288 0.000 0.894 144 A CB 0.333 19.406 19.000 0.122 0.000 1.147 144 A HN 0.489 nan 8.150 nan 0.000 0.537 145 V N 4.057 123.841 119.914 -0.216 0.000 2.407 145 V HA 0.511 4.631 4.120 -0.000 0.000 0.278 145 V C -0.273 175.688 176.094 -0.221 0.000 1.037 145 V CA -0.175 61.928 62.300 -0.328 0.000 0.900 145 V CB 0.802 32.366 31.823 -0.431 0.000 0.983 145 V HN 0.735 nan 8.190 nan 0.000 0.459 146 L N 4.545 125.603 121.223 -0.275 0.000 2.464 146 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 146 L C -0.777 176.090 176.870 -0.005 0.000 0.965 146 L CA -0.149 54.626 54.840 -0.108 0.000 0.833 146 L CB 2.254 44.199 42.059 -0.191 0.000 1.296 146 L HN 0.516 nan 8.230 nan 0.000 0.405 147 D N 0.313 120.806 120.400 0.154 0.000 2.497 147 D HA 0.454 5.094 4.640 -0.000 0.000 0.243 147 D C -0.890 175.570 176.300 0.268 0.000 1.039 147 D CA -0.488 53.637 54.000 0.208 0.000 1.052 147 D CB 1.387 42.232 40.800 0.075 0.000 1.344 147 D HN 0.365 nan 8.370 nan 0.000 0.553 148 Q N 0.790 120.604 119.800 0.024 0.000 2.261 148 Q HA 0.469 4.808 4.340 -0.000 0.000 0.252 148 Q C -0.767 175.171 176.000 -0.104 0.000 0.915 148 Q CA -0.325 55.344 55.803 -0.224 0.000 0.915 148 Q CB 1.666 30.173 28.738 -0.385 0.000 1.204 148 Q HN 0.314 nan 8.270 nan 0.000 0.421 158 R N -0.412 119.899 120.500 -0.315 0.000 2.687 158 R HA 0.206 4.546 4.340 -0.000 0.000 0.265 158 R C -1.843 174.277 176.300 -0.301 0.000 1.048 158 R CA -0.417 55.540 56.100 -0.239 0.000 0.884 158 R CB 0.564 30.807 30.300 -0.095 0.000 1.258 158 R HN -0.050 nan 8.270 nan 0.000 0.469 159 W N 3.160 124.447 121.300 -0.022 0.000 2.390 159 W HA 0.514 5.174 4.660 0.000 0.000 0.312 159 W C 0.398 176.905 176.519 -0.019 0.000 1.123 159 W CA -0.686 56.644 57.345 -0.024 0.000 1.202 159 W CB 1.391 30.838 29.460 -0.021 0.000 1.251 159 W HN 0.205 nan 8.180 nan 0.000 0.511 160 R N 3.127 123.791 120.500 0.273 0.000 2.445 160 R HA 0.433 4.772 4.340 -0.000 0.000 0.308 160 R C -1.042 175.335 176.300 0.128 0.000 0.961 160 R CA -1.139 55.052 56.100 0.151 0.000 0.862 160 R CB 1.125 31.479 30.300 0.089 0.000 1.144 160 R HN 0.526 nan 8.270 nan 0.000 0.447 161 L N 5.582 126.862 121.223 0.095 0.000 2.407 161 L HA 0.139 4.479 4.340 -0.000 0.000 0.282 161 L C 0.403 177.314 176.870 0.068 0.000 1.110 161 L CA 0.544 55.431 54.840 0.077 0.000 0.863 161 L CB 0.659 42.774 42.059 0.093 0.000 1.207 161 L HN 0.802 nan 8.230 nan 0.000 0.454 162 I N 2.846 123.444 120.570 0.047 0.000 3.035 162 I HA 0.188 4.358 4.170 -0.000 0.000 0.271 162 I C 0.080 176.240 176.117 0.071 0.000 1.190 162 I CA 0.655 61.985 61.300 0.051 0.000 1.472 162 I CB 0.113 38.134 38.000 0.034 0.000 1.116 162 I HN 0.617 nan 8.210 nan 0.000 0.443 163 D N -1.437 119.001 120.400 0.064 0.000 2.787 163 D HA 0.219 4.859 4.640 -0.000 0.000 0.215 163 D C -1.746 174.623 176.300 0.115 0.000 1.246 163 D CA -0.403 53.660 54.000 0.105 0.000 0.798 163 D CB 1.633 42.516 40.800 0.139 0.000 1.649 163 D HN -0.255 nan 8.370 nan 0.000 0.507 164 F N 2.905 122.869 119.950 0.024 0.000 2.539 164 F HA 0.555 5.082 4.527 -0.001 0.000 0.318 164 F C -1.198 174.616 175.800 0.024 0.000 1.135 164 F CA -0.598 57.398 58.000 -0.008 0.000 0.915 164 F CB 1.217 40.175 39.000 -0.070 0.000 1.176 164 F HN 0.197 nan 8.300 nan 0.000 0.440 165 L N 6.013 127.219 121.223 -0.029 0.000 2.319 165 L HA 0.883 5.223 4.340 -0.000 0.000 0.281 165 L C -0.628 176.309 176.870 0.112 0.000 1.005 165 L CA -0.704 54.191 54.840 0.092 0.000 0.828 165 L CB 1.393 43.508 42.059 0.094 0.000 1.227 165 L HN 0.744 nan 8.230 nan 0.000 0.415 166 A N 4.446 127.380 122.820 0.190 0.000 2.574 166 A HA 0.946 5.265 4.320 -0.000 0.000 0.297 166 A C -2.670 174.978 177.584 0.107 0.000 1.062 166 A CA -0.845 51.287 52.037 0.158 0.000 0.686 166 A CB 1.657 20.787 19.000 0.216 0.000 1.285 166 A HN 0.500 nan 8.150 nan 0.000 0.403 167 P HA 0.765 nan 4.420 nan 0.000 0.321 167 P C 0.210 177.541 177.300 0.052 0.000 1.304 167 P CA -0.147 62.990 63.100 0.062 0.000 0.759 167 P CB 0.878 32.612 31.700 0.057 0.000 1.385 168 G N 0.000 108.825 108.800 0.041 0.000 5.446 168 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 168 G CA 0.000 45.120 45.100 0.034 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925