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 3ezj_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGSIFS INSMDWDRQA PGKQRELVAT DATA SEQUENCE ITSGGSTNYA DSVKGRFTIS RDNAKNTVYL QMNSLKPEDT AVYYcNANVK DATA SEQUENCE TWAGMTRDYW GQGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.589 176.000 -0.686 0.000 1.003 1 Q CA 0.000 55.513 55.803 -0.483 0.000 1.022 1 Q CB 0.000 28.584 28.738 -0.257 0.000 1.108 2 V N 1.938 121.184 119.914 -1.113 0.000 2.808 2 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 2 V C -1.412 174.395 176.094 -0.478 0.000 1.099 2 V CA -0.713 61.185 62.300 -0.669 0.000 0.920 2 V CB 2.163 33.651 31.823 -0.557 0.000 1.014 2 V HN 0.718 nan 8.190 nan 0.000 0.425 3 Q N 3.734 123.379 119.800 -0.258 0.000 2.309 3 Q HA 0.801 5.141 4.340 -0.000 0.000 0.264 3 Q C -1.186 174.748 176.000 -0.110 0.000 1.008 3 Q CA -0.220 55.491 55.803 -0.152 0.000 0.853 3 Q CB 2.446 31.114 28.738 -0.116 0.000 1.314 3 Q HN 0.625 nan 8.270 nan 0.000 0.448 4 L N 1.604 122.783 121.223 -0.074 0.000 2.362 4 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 4 L C -0.802 176.048 176.870 -0.034 0.000 1.002 4 L CA -1.000 53.804 54.840 -0.061 0.000 0.818 4 L CB 2.213 44.242 42.059 -0.049 0.000 1.298 4 L HN 0.496 nan 8.230 nan 0.000 0.420 5 Q N 2.082 121.864 119.800 -0.030 0.000 2.394 5 Q HA 0.332 4.672 4.340 -0.000 0.000 0.261 5 Q C -1.176 174.843 176.000 0.030 0.000 1.023 5 Q CA -0.427 55.377 55.803 0.001 0.000 0.720 5 Q CB 1.422 30.158 28.738 -0.003 0.000 1.241 5 Q HN 0.439 nan 8.270 nan 0.000 0.483 6 E N 0.882 121.124 120.200 0.071 0.000 2.374 6 E HA 0.648 4.998 4.350 -0.000 0.000 0.260 6 E C -0.677 175.998 176.600 0.125 0.000 1.101 6 E CA -0.024 56.469 56.400 0.155 0.000 0.907 6 E CB 1.112 30.945 29.700 0.221 0.000 1.014 6 E HN 0.639 nan 8.360 nan 0.000 0.427 7 S N -0.708 115.081 115.700 0.150 0.000 2.587 7 S HA 0.669 5.138 4.470 -0.000 0.000 0.269 7 S C 0.383 175.017 174.600 0.056 0.000 1.154 7 S CA -0.463 57.788 58.200 0.085 0.000 0.824 7 S CB 1.466 64.706 63.200 0.067 0.000 1.118 7 S HN 0.983 nan 8.310 nan 0.000 0.462 8 G N -0.337 108.470 108.800 0.012 0.000 2.192 8 G HA2 0.122 4.082 3.960 -0.000 0.000 0.193 8 G HA3 0.122 4.082 3.960 -0.000 0.000 0.193 8 G C 0.665 175.518 174.900 -0.078 0.000 0.999 8 G CA 0.131 45.211 45.100 -0.034 0.000 0.659 8 G HN 1.566 nan 8.290 nan 0.000 0.503 9 G N -0.421 108.341 108.800 -0.063 0.000 2.651 9 G HA2 0.790 4.750 3.960 -0.000 0.000 0.260 9 G HA3 0.790 4.750 3.960 -0.000 0.000 0.260 9 G C 0.552 175.423 174.900 -0.048 0.000 1.216 9 G CA 0.687 45.742 45.100 -0.075 0.000 0.913 9 G HN 1.721 nan 8.290 nan 0.000 0.535 10 G N -1.785 106.991 108.800 -0.041 0.000 2.341 10 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 10 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 10 G C -1.762 173.126 174.900 -0.021 0.000 1.298 10 G CA -0.653 44.432 45.100 -0.025 0.000 0.868 10 G HN 1.139 nan 8.290 nan 0.000 0.540 11 L N 0.809 122.025 121.223 -0.013 0.000 2.290 11 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 11 L C 0.103 176.965 176.870 -0.014 0.000 1.078 11 L CA -0.345 54.491 54.840 -0.007 0.000 0.815 11 L CB 0.942 43.000 42.059 -0.002 0.000 1.162 11 L HN 0.732 nan 8.230 nan 0.000 0.435 12 V N 3.052 122.958 119.914 -0.012 0.000 3.078 12 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 12 V C -0.387 175.705 176.094 -0.005 0.000 1.138 12 V CA -1.109 61.182 62.300 -0.015 0.000 1.007 12 V CB 1.704 33.510 31.823 -0.029 0.000 1.045 12 V HN 0.650 nan 8.190 nan 0.000 0.432 13 Q N 1.319 121.116 119.800 -0.006 0.000 2.299 13 Q HA 0.560 4.900 4.340 -0.000 0.000 0.246 13 Q C 0.380 176.382 176.000 0.004 0.000 0.935 13 Q CA -0.099 55.704 55.803 -0.000 0.000 0.887 13 Q CB 1.718 30.455 28.738 -0.002 0.000 1.223 13 Q HN 1.039 nan 8.270 nan 0.000 0.439 14 A N 0.727 123.552 122.820 0.009 0.000 2.561 14 A HA 0.335 4.655 4.320 -0.000 0.000 0.234 14 A C 1.245 178.834 177.584 0.009 0.000 1.055 14 A CA 1.029 53.075 52.037 0.014 0.000 0.756 14 A CB -0.440 18.568 19.000 0.013 0.000 0.986 14 A HN 0.998 nan 8.150 nan 0.000 0.505 15 G N 1.122 109.930 108.800 0.012 0.000 2.253 15 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.251 15 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.251 15 G C 1.102 176.004 174.900 0.002 0.000 0.998 15 G CA 0.767 45.871 45.100 0.007 0.000 0.621 15 G HN 2.005 nan 8.290 nan 0.000 0.524 16 G N -0.221 108.578 108.800 -0.002 0.000 2.535 16 G HA2 0.716 4.676 3.960 -0.000 0.000 0.282 16 G HA3 0.716 4.676 3.960 -0.000 0.000 0.282 16 G C 0.297 175.183 174.900 -0.024 0.000 1.350 16 G CA 1.050 46.141 45.100 -0.015 0.000 1.039 16 G HN 1.796 nan 8.290 nan 0.000 0.509 17 S N -1.887 113.784 115.700 -0.048 0.000 2.618 17 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 17 S C -1.075 173.453 174.600 -0.120 0.000 1.138 17 S CA -0.816 57.336 58.200 -0.081 0.000 0.844 17 S CB 1.890 65.046 63.200 -0.074 0.000 1.127 17 S HN 0.594 nan 8.310 nan 0.000 0.474 18 L N 0.366 121.476 121.223 -0.187 0.000 2.540 18 L HA 0.648 4.988 4.340 -0.000 0.000 0.256 18 L C -0.836 175.873 176.870 -0.269 0.000 1.001 18 L CA -0.710 54.000 54.840 -0.217 0.000 0.843 18 L CB 2.609 44.513 42.059 -0.257 0.000 1.436 18 L HN 0.871 nan 8.230 nan 0.000 0.410 19 R N 2.289 122.655 120.500 -0.224 0.000 2.468 19 R HA 0.571 4.911 4.340 -0.000 0.000 0.302 19 R C -1.724 174.467 176.300 -0.182 0.000 1.041 19 R CA -0.542 55.434 56.100 -0.206 0.000 0.899 19 R CB 1.040 31.262 30.300 -0.131 0.000 1.167 19 R HN 0.548 nan 8.270 nan 0.000 0.483 20 L N 2.729 123.765 121.223 -0.311 0.000 2.350 20 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 20 L C 0.058 176.934 176.870 0.011 0.000 1.099 20 L CA -0.423 54.245 54.840 -0.286 0.000 0.808 20 L CB 1.809 43.393 42.059 -0.791 0.000 1.149 20 L HN 0.599 nan 8.230 nan 0.000 0.442 21 S N 0.930 116.744 115.700 0.190 0.000 2.568 21 S HA 0.541 5.010 4.470 -0.000 0.000 0.302 21 S C -1.014 173.774 174.600 0.313 0.000 1.082 21 S CA -0.576 57.770 58.200 0.244 0.000 1.009 21 S CB 2.055 65.364 63.200 0.181 0.000 1.069 21 S HN 0.718 nan 8.310 nan 0.000 0.500 22 c N 2.836 121.511 118.600 0.126 0.000 2.620 22 c HA 0.772 5.342 4.570 -0.000 0.000 0.356 22 c C -0.174 173.849 174.090 -0.110 0.000 1.082 22 c CA -0.449 55.877 56.329 -0.005 0.000 1.293 22 c CB -0.860 41.509 42.510 -0.236 0.000 1.836 22 c HN 0.979 nan 8.230 nan 0.000 0.453 23 A N 4.528 127.303 122.820 -0.075 0.000 2.301 23 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 23 A C 0.218 177.750 177.584 -0.086 0.000 1.185 23 A CA 0.203 52.191 52.037 -0.081 0.000 0.830 23 A CB 0.727 19.700 19.000 -0.045 0.000 1.112 23 A HN 1.854 nan 8.150 nan 0.000 0.508 24 A N 2.163 124.927 122.820 -0.094 0.000 2.325 24 A HA 0.873 5.193 4.320 -0.000 0.000 0.333 24 A C 0.247 177.780 177.584 -0.084 0.000 1.155 24 A CA 0.124 52.102 52.037 -0.099 0.000 0.814 24 A CB 0.910 19.842 19.000 -0.113 0.000 1.206 24 A HN 1.984 nan 8.150 nan 0.000 0.482 25 S N -0.085 115.557 115.700 -0.097 0.000 2.638 25 S HA 0.931 5.401 4.470 -0.000 0.000 0.274 25 S C 0.287 174.817 174.600 -0.116 0.000 1.157 25 S CA 0.143 58.293 58.200 -0.083 0.000 0.826 25 S CB 0.978 64.141 63.200 -0.063 0.000 1.139 25 S HN 2.744 nan 8.310 nan 0.000 0.474 26 G N 1.076 109.823 108.800 -0.089 0.000 2.545 26 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.240 26 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.240 26 G C -0.109 174.735 174.900 -0.094 0.000 1.172 26 G CA -0.219 44.817 45.100 -0.106 0.000 0.949 26 G HN 1.634 nan 8.290 nan 0.000 0.574 27 S N 2.046 117.633 115.700 -0.188 0.000 4.139 27 S HA 0.314 4.784 4.470 -0.000 0.000 0.215 27 S C 1.973 176.340 174.600 -0.388 0.000 1.390 27 S CA -0.312 57.730 58.200 -0.262 0.000 0.885 27 S CB -0.012 62.908 63.200 -0.467 0.000 1.560 27 S HN 0.507 nan 8.310 nan 0.000 0.449 28 I N 1.931 122.411 120.570 -0.149 0.000 2.208 28 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 28 I C 2.115 178.152 176.117 -0.134 0.000 1.097 28 I CA 1.343 62.573 61.300 -0.118 0.000 1.363 28 I CB -1.510 36.481 38.000 -0.015 0.000 1.051 28 I HN 0.668 nan 8.210 nan 0.000 0.413 29 F N 1.825 121.735 119.950 -0.067 0.000 2.307 29 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 29 F C 2.365 178.116 175.800 -0.082 0.000 1.076 29 F CA 1.110 59.077 58.000 -0.056 0.000 1.383 29 F CB -1.372 37.609 39.000 -0.032 0.000 1.055 29 F HN 0.112 nan 8.300 nan 0.000 0.526 30 S N 0.266 115.434 115.700 -0.887 0.000 2.528 30 S HA 0.199 4.669 4.470 -0.000 0.000 0.219 30 S C 0.676 175.078 174.600 -0.330 0.000 0.985 30 S CA -0.342 57.454 58.200 -0.673 0.000 0.914 30 S CB -0.980 61.671 63.200 -0.915 0.000 0.776 30 S HN 0.353 nan 8.310 nan 0.000 0.526 31 I N 3.898 124.313 120.570 -0.259 0.000 2.587 31 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 31 I C 1.081 177.141 176.117 -0.096 0.000 1.134 31 I CA -0.283 60.926 61.300 -0.152 0.000 1.410 31 I CB 0.516 38.440 38.000 -0.127 0.000 1.392 31 I HN 0.419 nan 8.210 nan 0.000 0.545 32 N N 3.394 122.050 118.700 -0.074 0.000 2.250 32 N HA 0.022 4.761 4.740 -0.000 0.000 0.190 32 N C -0.083 175.403 175.510 -0.039 0.000 1.116 32 N CA -0.150 52.872 53.050 -0.047 0.000 0.881 32 N CB 0.597 39.062 38.487 -0.038 0.000 1.006 32 N HN 0.579 nan 8.380 nan 0.000 0.491 33 S N -1.258 114.415 115.700 -0.046 0.000 2.567 33 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 33 S C -1.272 173.292 174.600 -0.059 0.000 1.152 33 S CA -1.038 57.135 58.200 -0.046 0.000 0.835 33 S CB 1.357 64.532 63.200 -0.041 0.000 1.115 33 S HN 0.037 nan 8.310 nan 0.000 0.459 34 M N 2.146 121.705 119.600 -0.068 0.000 2.457 34 M HA 0.534 5.014 4.480 -0.000 0.000 0.300 34 M C -1.933 174.300 176.300 -0.112 0.000 1.141 34 M CA -0.351 54.885 55.300 -0.108 0.000 0.901 34 M CB 2.220 34.736 32.600 -0.139 0.000 1.687 34 M HN 0.977 nan 8.290 nan 0.000 0.449 35 D N 0.929 121.233 120.400 -0.159 0.000 2.602 35 D HA 0.401 5.040 4.640 -0.000 0.000 0.236 35 D C -1.957 174.258 176.300 -0.142 0.000 1.209 35 D CA -0.497 53.450 54.000 -0.087 0.000 0.831 35 D CB 1.256 42.041 40.800 -0.024 0.000 1.478 35 D HN 0.494 nan 8.370 nan 0.000 0.438 36 W N 1.014 122.368 121.300 0.089 0.000 2.478 36 W HA 0.381 5.041 4.660 -0.000 0.000 0.318 36 W C -0.376 176.231 176.519 0.146 0.000 1.062 36 W CA -0.116 57.323 57.345 0.156 0.000 1.210 36 W CB 1.495 31.084 29.460 0.214 0.000 1.325 36 W HN 0.320 nan 8.180 nan 0.000 0.496 37 D N 0.998 121.614 120.400 0.359 0.000 2.450 37 D HA 0.765 5.405 4.640 -0.000 0.000 0.238 37 D C -0.666 175.761 176.300 0.212 0.000 1.020 37 D CA -1.271 52.861 54.000 0.220 0.000 1.010 37 D CB 1.328 42.163 40.800 0.059 0.000 1.342 37 D HN 0.425 nan 8.370 nan 0.000 0.530 38 R N -0.872 119.640 120.500 0.020 0.000 2.808 38 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 38 R C -1.403 174.864 176.300 -0.056 0.000 0.995 38 R CA -1.088 54.894 56.100 -0.197 0.000 0.917 38 R CB 1.672 31.511 30.300 -0.768 0.000 1.217 38 R HN 0.569 nan 8.270 nan 0.000 0.471 39 Q N 1.593 121.385 119.800 -0.013 0.000 2.263 39 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 39 Q C -1.893 174.118 176.000 0.018 0.000 0.984 39 Q CA -0.585 55.245 55.803 0.046 0.000 0.813 39 Q CB 2.471 31.310 28.738 0.168 0.000 1.299 39 Q HN 0.848 nan 8.270 nan 0.000 0.428 40 A N 4.650 127.469 122.820 -0.001 0.000 2.324 40 A HA 0.748 5.068 4.320 -0.000 0.000 0.330 40 A C -2.495 175.100 177.584 0.019 0.000 1.165 40 A CA -1.626 50.416 52.037 0.008 0.000 0.813 40 A CB 0.596 19.597 19.000 0.002 0.000 1.197 40 A HN 0.564 nan 8.150 nan 0.000 0.484 41 P HA 0.183 nan 4.420 nan 0.000 0.260 41 P C 1.023 178.332 177.300 0.015 0.000 1.172 41 P CA 2.222 65.336 63.100 0.024 0.000 0.760 41 P CB 0.421 32.136 31.700 0.025 0.000 0.773 42 G N 1.730 110.537 108.800 0.012 0.000 2.159 42 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 42 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 42 G C 0.037 174.937 174.900 -0.000 0.000 0.977 42 G CA 0.018 45.121 45.100 0.005 0.000 0.652 42 G HN 0.562 nan 8.290 nan 0.000 0.531 43 K N -0.332 120.067 120.400 -0.002 0.000 2.395 43 K HA 0.542 4.862 4.320 -0.000 0.000 0.245 43 K C -0.073 176.516 176.600 -0.017 0.000 1.017 43 K CA -1.016 55.266 56.287 -0.009 0.000 0.852 43 K CB 1.180 33.675 32.500 -0.009 0.000 1.311 43 K HN 0.126 nan 8.250 nan 0.000 0.452 44 Q N 1.632 121.416 119.800 -0.025 0.000 2.352 44 Q HA 0.097 4.437 4.340 -0.000 0.000 0.260 44 Q C -0.146 175.826 176.000 -0.046 0.000 0.976 44 Q CA -0.038 55.742 55.803 -0.040 0.000 0.881 44 Q CB 1.026 29.739 28.738 -0.042 0.000 1.235 44 Q HN 0.370 nan 8.270 nan 0.000 0.419 45 R N 2.140 122.598 120.500 -0.070 0.000 2.570 45 R HA -0.033 4.307 4.340 -0.000 0.000 0.277 45 R C -0.279 175.976 176.300 -0.075 0.000 1.039 45 R CA 0.418 56.468 56.100 -0.083 0.000 1.065 45 R CB 0.457 30.656 30.300 -0.168 0.000 0.964 45 R HN 0.706 nan 8.270 nan 0.000 0.428 46 E N 4.118 124.288 120.200 -0.050 0.000 2.317 46 E HA 0.220 4.570 4.350 -0.000 0.000 0.270 46 E C -1.318 175.282 176.600 -0.001 0.000 0.885 46 E CA -1.075 55.306 56.400 -0.032 0.000 0.760 46 E CB 1.362 31.050 29.700 -0.021 0.000 1.227 46 E HN 0.322 nan 8.360 nan 0.000 0.434 47 L N 3.154 124.379 121.223 0.005 0.000 2.453 47 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 47 L C 0.181 177.107 176.870 0.093 0.000 1.182 47 L CA 0.511 55.377 54.840 0.043 0.000 0.858 47 L CB 1.405 43.473 42.059 0.015 0.000 1.120 47 L HN 0.754 nan 8.230 nan 0.000 0.474 48 V N 3.586 123.605 119.914 0.175 0.000 2.721 48 V HA 0.572 4.692 4.120 -0.000 0.000 0.236 48 V C 0.391 176.637 176.094 0.253 0.000 1.116 48 V CA 0.673 63.122 62.300 0.249 0.000 1.148 48 V CB 0.107 32.181 31.823 0.419 0.000 0.886 48 V HN 0.869 nan 8.190 nan 0.000 0.490 49 A N -0.773 122.199 122.820 0.254 0.000 2.589 49 A HA 0.721 5.040 4.320 -0.000 0.000 0.296 49 A C -0.734 176.904 177.584 0.091 0.000 1.062 49 A CA -0.251 51.861 52.037 0.124 0.000 0.686 49 A CB 1.708 20.835 19.000 0.211 0.000 1.282 49 A HN 0.112 nan 8.150 nan 0.000 0.404 50 T N 1.332 115.845 114.554 -0.067 0.000 2.893 50 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 50 T C -0.907 173.742 174.700 -0.086 0.000 1.028 50 T CA -0.220 61.852 62.100 -0.048 0.000 0.995 50 T CB 1.425 70.260 68.868 -0.056 0.000 1.051 50 T HN 0.730 nan 8.240 nan 0.000 0.470 51 I N 2.811 123.358 120.570 -0.037 0.000 2.466 51 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 51 I C 0.380 176.482 176.117 -0.025 0.000 1.026 51 I CA -0.408 60.876 61.300 -0.027 0.000 1.078 51 I CB 1.692 39.702 38.000 0.016 0.000 1.249 51 I HN 0.810 nan 8.210 nan 0.000 0.429 52 T N 1.817 116.358 114.554 -0.021 0.000 2.847 52 T HA 0.193 4.543 4.350 -0.000 0.000 0.279 52 T C 1.270 175.964 174.700 -0.010 0.000 0.984 52 T CA 0.010 62.098 62.100 -0.019 0.000 0.988 52 T CB 1.444 70.303 68.868 -0.015 0.000 1.040 52 T HN 0.675 nan 8.240 nan 0.000 0.528 53 S N -0.437 115.256 115.700 -0.011 0.000 2.481 53 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 53 S C 2.052 176.657 174.600 0.007 0.000 0.996 53 S CA 0.521 58.718 58.200 -0.005 0.000 0.942 53 S CB -0.978 62.217 63.200 -0.008 0.000 0.768 53 S HN 1.032 nan 8.310 nan 0.000 0.520 54 G N 0.341 109.145 108.800 0.008 0.000 2.712 54 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 54 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 54 G C 1.069 175.980 174.900 0.018 0.000 1.142 54 G CA 0.085 45.194 45.100 0.014 0.000 0.789 54 G HN 1.380 nan 8.290 nan 0.000 0.535 55 G N -0.758 108.052 108.800 0.017 0.000 2.176 55 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 55 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 55 G C 0.450 175.365 174.900 0.025 0.000 0.986 55 G CA 0.172 45.287 45.100 0.026 0.000 0.643 55 G HN 0.567 nan 8.290 nan 0.000 0.522 56 S N 1.529 117.237 115.700 0.014 0.000 2.549 56 S HA 0.507 4.977 4.470 -0.000 0.000 0.286 56 S C 0.794 175.386 174.600 -0.013 0.000 1.314 56 S CA 0.764 58.969 58.200 0.010 0.000 1.062 56 S CB 0.983 64.185 63.200 0.004 0.000 0.865 56 S HN 1.140 nan 8.310 nan 0.000 0.498 57 T N 1.140 115.684 114.554 -0.017 0.000 2.925 57 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 57 T C -0.583 174.016 174.700 -0.168 0.000 1.021 57 T CA -1.028 61.001 62.100 -0.118 0.000 1.042 57 T CB 1.281 70.106 68.868 -0.071 0.000 1.037 57 T HN 0.451 nan 8.240 nan 0.000 0.481 58 N N 0.594 119.080 118.700 -0.356 0.000 2.310 58 N HA 0.410 5.150 4.740 -0.000 0.000 0.292 58 N C -2.200 173.051 175.510 -0.430 0.000 1.049 58 N CA -0.676 52.230 53.050 -0.240 0.000 0.849 58 N CB 1.424 39.844 38.487 -0.111 0.000 1.532 58 N HN 0.721 nan 8.380 nan 0.000 0.479 59 Y N 0.520 120.856 120.300 0.060 0.000 2.462 59 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 59 Y C 0.534 176.455 175.900 0.035 0.000 0.976 59 Y CA -1.007 57.131 58.100 0.063 0.000 1.044 59 Y CB 1.865 40.359 38.460 0.056 0.000 1.230 59 Y HN 0.573 nan 8.280 nan 0.000 0.455 60 A N 0.986 123.917 122.820 0.185 0.000 2.386 60 A HA 0.123 4.443 4.320 -0.000 0.000 0.248 60 A C 1.036 178.655 177.584 0.058 0.000 1.082 60 A CA 0.088 52.181 52.037 0.092 0.000 0.789 60 A CB 0.149 19.189 19.000 0.066 0.000 1.025 60 A HN 0.970 nan 8.150 nan 0.000 0.490 61 D N 0.725 121.140 120.400 0.024 0.000 2.149 61 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 61 D C 1.945 178.222 176.300 -0.038 0.000 0.990 61 D CA 2.267 56.266 54.000 -0.001 0.000 0.839 61 D CB 0.074 40.871 40.800 -0.004 0.000 0.948 61 D HN 0.546 nan 8.370 nan 0.000 0.460 62 S N -0.979 114.689 115.700 -0.054 0.000 2.522 62 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 62 S C 1.816 176.295 174.600 -0.201 0.000 0.986 62 S CA 0.778 58.919 58.200 -0.098 0.000 0.929 62 S CB 0.189 63.343 63.200 -0.078 0.000 0.769 62 S HN 0.312 nan 8.310 nan 0.000 0.529 63 V N -1.494 118.287 119.914 -0.221 0.000 3.562 63 V HA 0.327 4.447 4.120 -0.000 0.000 0.270 63 V C 0.509 176.441 176.094 -0.270 0.000 1.418 63 V CA -0.425 61.604 62.300 -0.451 0.000 1.033 63 V CB -0.696 30.759 31.823 -0.613 0.000 0.820 63 V HN 0.472 nan 8.190 nan 0.000 0.441 64 K N 1.772 122.091 120.400 -0.136 0.000 2.524 64 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 64 K C 1.153 177.639 176.600 -0.190 0.000 0.993 64 K CA 0.921 57.101 56.287 -0.180 0.000 1.030 64 K CB 0.226 32.681 32.500 -0.076 0.000 0.891 64 K HN 0.969 nan 8.250 nan 0.000 0.488 65 G N 2.991 111.645 108.800 -0.243 0.000 2.267 65 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.257 65 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.257 65 G C 1.089 175.937 174.900 -0.088 0.000 0.998 65 G CA 0.475 45.485 45.100 -0.149 0.000 0.620 65 G HN 0.717 nan 8.290 nan 0.000 0.529 66 R N -1.174 119.285 120.500 -0.068 0.000 2.121 66 R HA 0.334 4.674 4.340 -0.000 0.000 0.206 66 R C 0.233 176.713 176.300 0.301 0.000 1.094 66 R CA 0.511 56.651 56.100 0.067 0.000 1.055 66 R CB 0.178 30.481 30.300 0.005 0.000 0.964 66 R HN 0.276 nan 8.270 nan 0.000 0.473 67 F N 1.331 121.222 119.950 -0.099 0.000 2.415 67 F HA 0.359 4.886 4.527 -0.000 0.000 0.348 67 F C 0.232 175.987 175.800 -0.074 0.000 1.119 67 F CA -0.978 56.990 58.000 -0.052 0.000 1.069 67 F CB 1.738 40.760 39.000 0.037 0.000 1.124 67 F HN -0.262 nan 8.300 nan 0.000 0.472 68 T N 5.098 119.753 114.554 0.170 0.000 2.829 68 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 68 T C -0.494 174.397 174.700 0.318 0.000 0.999 68 T CA -0.466 61.763 62.100 0.215 0.000 0.983 68 T CB 1.736 70.658 68.868 0.090 0.000 0.968 68 T HN 0.498 nan 8.240 nan 0.000 0.446 69 I N 3.162 124.016 120.570 0.473 0.000 2.412 69 I HA 0.691 4.861 4.170 -0.000 0.000 0.296 69 I C -0.096 176.177 176.117 0.260 0.000 0.987 69 I CA -0.022 61.469 61.300 0.318 0.000 1.180 69 I CB 0.997 39.149 38.000 0.253 0.000 1.340 69 I HN 0.811 nan 8.210 nan 0.000 0.455 70 S N 6.933 122.792 115.700 0.264 0.000 2.671 70 S HA 0.672 5.142 4.470 -0.000 0.000 0.277 70 S C -0.952 173.808 174.600 0.266 0.000 1.165 70 S CA -0.960 57.383 58.200 0.239 0.000 0.822 70 S CB 2.055 65.383 63.200 0.214 0.000 1.150 70 S HN 0.813 nan 8.310 nan 0.000 0.479 71 R N -0.087 120.549 120.500 0.226 0.000 2.725 71 R HA 0.592 4.932 4.340 -0.000 0.000 0.277 71 R C -2.240 174.174 176.300 0.190 0.000 0.987 71 R CA -0.407 55.788 56.100 0.158 0.000 0.901 71 R CB 1.780 32.137 30.300 0.095 0.000 1.207 71 R HN 0.776 nan 8.270 nan 0.000 0.463 72 D N 2.363 122.846 120.400 0.139 0.000 2.336 72 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 72 D C -0.538 175.800 176.300 0.063 0.000 1.326 72 D CA -0.334 53.749 54.000 0.138 0.000 0.973 72 D CB 1.057 42.004 40.800 0.246 0.000 1.255 72 D HN 0.518 nan 8.370 nan 0.000 0.558 73 N N 1.465 120.195 118.700 0.050 0.000 2.512 73 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 73 N C 1.537 177.064 175.510 0.028 0.000 1.073 73 N CA 0.484 53.551 53.050 0.029 0.000 0.911 73 N CB 0.291 38.795 38.487 0.029 0.000 0.964 73 N HN 0.477 nan 8.380 nan 0.000 0.447 74 A N 0.795 123.638 122.820 0.038 0.000 2.014 74 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 74 A C 1.899 179.502 177.584 0.031 0.000 1.163 74 A CA 1.111 53.168 52.037 0.034 0.000 0.652 74 A CB 0.019 19.043 19.000 0.039 0.000 0.808 74 A HN 0.165 nan 8.150 nan 0.000 0.449 75 K N -1.037 119.383 120.400 0.034 0.000 2.358 75 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 75 K C -0.418 176.177 176.600 -0.007 0.000 1.030 75 K CA -0.064 56.237 56.287 0.024 0.000 1.097 75 K CB 0.413 32.943 32.500 0.050 0.000 0.862 75 K HN 0.305 nan 8.250 nan 0.000 0.534 76 N N 2.345 121.037 118.700 -0.012 0.000 2.705 76 N HA -0.144 4.596 4.740 -0.000 0.000 0.255 76 N C -0.911 174.552 175.510 -0.078 0.000 1.008 76 N CA 1.679 54.707 53.050 -0.037 0.000 0.742 76 N CB -1.367 37.100 38.487 -0.034 0.000 0.906 76 N HN 0.515 nan 8.380 nan 0.000 0.541 77 T N -3.856 110.631 114.554 -0.112 0.000 2.900 77 T HA 0.735 5.085 4.350 -0.000 0.000 0.295 77 T C -0.093 174.417 174.700 -0.316 0.000 1.044 77 T CA -0.522 61.438 62.100 -0.233 0.000 0.995 77 T CB 2.598 71.271 68.868 -0.325 0.000 1.072 77 T HN 0.289 nan 8.240 nan 0.000 0.473 78 V N 1.114 120.845 119.914 -0.306 0.000 2.715 78 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 78 V C -1.671 174.338 176.094 -0.142 0.000 1.054 78 V CA -1.167 61.033 62.300 -0.166 0.000 0.928 78 V CB 1.007 32.818 31.823 -0.020 0.000 1.007 78 V HN 0.943 nan 8.190 nan 0.000 0.437 79 Y N 3.306 123.774 120.300 0.279 0.000 2.468 79 Y HA 0.788 5.338 4.550 -0.000 0.000 0.342 79 Y C -0.384 175.616 175.900 0.166 0.000 1.021 79 Y CA -1.019 57.214 58.100 0.222 0.000 1.079 79 Y CB 2.134 40.643 38.460 0.081 0.000 1.226 79 Y HN 0.728 nan 8.280 nan 0.000 0.460 80 L N 2.930 124.132 121.223 -0.035 0.000 2.319 80 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 80 L C -0.905 175.749 176.870 -0.359 0.000 1.005 80 L CA -0.664 53.961 54.840 -0.359 0.000 0.828 80 L CB 1.316 42.724 42.059 -1.086 0.000 1.227 80 L HN 0.650 nan 8.230 nan 0.000 0.415 81 Q N 5.072 124.740 119.800 -0.220 0.000 2.296 81 Q HA 0.545 4.885 4.340 -0.000 0.000 0.257 81 Q C -1.353 174.424 176.000 -0.370 0.000 0.942 81 Q CA 0.242 55.902 55.803 -0.238 0.000 0.939 81 Q CB 1.165 29.836 28.738 -0.113 0.000 1.198 81 Q HN 0.655 nan 8.270 nan 0.000 0.429 82 M N 4.323 123.622 119.600 -0.502 0.000 2.027 82 M HA 0.422 4.902 4.480 -0.000 0.000 0.329 82 M C -0.889 175.290 176.300 -0.201 0.000 0.971 82 M CA -0.703 54.161 55.300 -0.727 0.000 0.933 82 M CB 0.976 32.886 32.600 -1.150 0.000 1.392 82 M HN 0.480 nan 8.290 nan 0.000 0.394 83 N N 0.593 119.315 118.700 0.037 0.000 2.482 83 N HA 0.370 5.110 4.740 -0.000 0.000 0.279 83 N C -0.043 175.532 175.510 0.108 0.000 1.182 83 N CA -0.288 52.791 53.050 0.048 0.000 0.969 83 N CB 1.358 39.861 38.487 0.026 0.000 1.201 83 N HN 0.577 nan 8.380 nan 0.000 0.523 84 S N -0.316 115.414 115.700 0.050 0.000 3.447 84 S HA -0.189 4.281 4.470 -0.000 0.000 0.371 84 S C 0.215 174.859 174.600 0.075 0.000 0.951 84 S CA 0.152 58.379 58.200 0.045 0.000 1.269 84 S CB -1.585 61.631 63.200 0.028 0.000 0.919 84 S HN 0.367 nan 8.310 nan 0.000 0.516 85 L N 0.768 122.041 121.223 0.082 0.000 2.461 85 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 85 L C 0.837 177.750 176.870 0.072 0.000 1.197 85 L CA 0.571 55.479 54.840 0.113 0.000 0.836 85 L CB 0.382 42.487 42.059 0.076 0.000 1.105 85 L HN 0.283 nan 8.230 nan 0.000 0.477 86 K N 2.860 123.308 120.400 0.080 0.000 2.328 86 K HA 0.342 4.662 4.320 -0.000 0.000 0.246 86 K C -1.881 174.754 176.600 0.059 0.000 0.955 86 K CA -1.708 54.608 56.287 0.049 0.000 0.817 86 K CB 1.681 34.197 32.500 0.027 0.000 1.208 86 K HN 0.128 nan 8.250 nan 0.000 0.432 87 P HA -0.214 nan 4.420 nan 0.000 0.217 87 P C 0.253 177.584 177.300 0.051 0.000 1.151 87 P CA 1.448 64.573 63.100 0.042 0.000 0.849 87 P CB 0.280 31.996 31.700 0.027 0.000 0.787 88 E N -0.784 119.442 120.200 0.043 0.000 2.265 88 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 88 E C 1.312 177.955 176.600 0.072 0.000 0.996 88 E CA 0.901 57.325 56.400 0.040 0.000 0.832 88 E CB -0.825 28.886 29.700 0.018 0.000 0.756 88 E HN 0.346 nan 8.360 nan 0.000 0.491 89 D N 0.174 120.645 120.400 0.118 0.000 2.363 89 D HA -0.033 4.606 4.640 -0.000 0.000 0.226 89 D C -0.105 176.356 176.300 0.268 0.000 1.020 89 D CA 0.488 54.628 54.000 0.234 0.000 0.892 89 D CB -0.134 40.855 40.800 0.315 0.000 0.900 89 D HN 0.050 nan 8.370 nan 0.000 0.531 90 T N 1.467 116.116 114.554 0.158 0.000 2.784 90 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 90 T C 0.266 175.030 174.700 0.105 0.000 0.942 90 T CA -0.029 62.155 62.100 0.140 0.000 1.161 90 T CB 0.866 69.782 68.868 0.081 0.000 0.885 90 T HN 0.147 nan 8.240 nan 0.000 0.534 91 A N 3.109 126.004 122.820 0.125 0.000 2.544 91 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 91 A C -1.006 176.578 177.584 0.000 0.000 1.055 91 A CA -0.809 51.213 52.037 -0.024 0.000 0.651 91 A CB 0.786 19.639 19.000 -0.246 0.000 1.296 91 A HN 0.544 nan 8.150 nan 0.000 0.431 92 V N 1.261 121.132 119.914 -0.072 0.000 2.461 92 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 92 V C -1.002 174.928 176.094 -0.273 0.000 1.047 92 V CA 0.216 62.438 62.300 -0.130 0.000 0.955 92 V CB 0.388 32.088 31.823 -0.204 0.000 0.988 92 V HN 0.635 nan 8.190 nan 0.000 0.471 93 Y N 4.775 124.981 120.300 -0.157 0.000 2.335 93 Y HA 0.537 5.087 4.550 -0.000 0.000 0.339 93 Y C -0.219 175.698 175.900 0.028 0.000 0.987 93 Y CA -0.452 57.669 58.100 0.035 0.000 1.140 93 Y CB 0.993 39.499 38.460 0.077 0.000 1.173 93 Y HN 0.528 nan 8.280 nan 0.000 0.486 94 Y N 1.628 122.162 120.300 0.391 0.000 2.387 94 Y HA 0.451 5.001 4.550 -0.000 0.000 0.336 94 Y C -0.010 175.995 175.900 0.175 0.000 1.067 94 Y CA -1.114 57.151 58.100 0.275 0.000 1.114 94 Y CB 1.383 39.930 38.460 0.146 0.000 1.208 94 Y HN 0.591 nan 8.280 nan 0.000 0.458 95 c N 4.104 122.723 118.600 0.030 0.000 2.295 95 c HA 0.624 5.194 4.570 -0.000 0.000 0.331 95 c C -0.414 173.601 174.090 -0.125 0.000 1.280 95 c CA -0.438 55.588 56.329 -0.505 0.000 1.746 95 c CB -0.954 41.023 42.510 -0.889 0.000 2.328 95 c HN 0.950 nan 8.230 nan 0.000 0.521 96 N N 3.720 122.333 118.700 -0.145 0.000 2.346 96 N HA 0.660 5.400 4.740 -0.000 0.000 0.289 96 N C -0.787 174.707 175.510 -0.026 0.000 1.027 96 N CA -0.172 52.894 53.050 0.026 0.000 0.864 96 N CB 1.881 40.368 38.487 -0.000 0.000 1.370 96 N HN 0.919 nan 8.380 nan 0.000 0.481 97 A N 3.296 126.147 122.820 0.052 0.000 2.274 97 A HA 0.326 4.646 4.320 -0.000 0.000 0.309 97 A C -0.308 177.320 177.584 0.073 0.000 1.226 97 A CA -0.762 51.289 52.037 0.024 0.000 0.853 97 A CB 0.102 19.110 19.000 0.013 0.000 1.146 97 A HN 0.797 nan 8.150 nan 0.000 0.518 98 N N 2.651 121.358 118.700 0.012 0.000 2.426 98 N HA 0.390 5.130 4.740 -0.000 0.000 0.257 98 N C -0.583 174.921 175.510 -0.010 0.000 1.002 98 N CA -0.115 52.939 53.050 0.007 0.000 0.942 98 N CB 1.270 39.742 38.487 -0.024 0.000 1.112 98 N HN 0.543 nan 8.380 nan 0.000 0.499 99 V N 1.210 121.131 119.914 0.013 0.000 2.630 99 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 99 V C 0.064 176.111 176.094 -0.078 0.000 1.046 99 V CA -1.070 61.197 62.300 -0.056 0.000 0.934 99 V CB 1.562 33.363 31.823 -0.038 0.000 1.003 99 V HN 0.540 nan 8.190 nan 0.000 0.451 100 K N 2.696 123.018 120.400 -0.131 0.000 2.205 100 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 100 K C 0.241 176.727 176.600 -0.189 0.000 1.027 100 K CA -0.026 56.191 56.287 -0.116 0.000 0.932 100 K CB 1.129 33.577 32.500 -0.087 0.000 1.032 100 K HN 1.124 nan 8.250 nan 0.000 0.466 101 T N 0.073 114.550 114.554 -0.128 0.000 2.927 101 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 101 T C 0.999 175.661 174.700 -0.062 0.000 0.998 101 T CA -0.678 61.323 62.100 -0.165 0.000 1.019 101 T CB 0.576 69.413 68.868 -0.051 0.000 1.061 101 T HN 0.822 nan 8.240 nan 0.000 0.518 102 W N 0.541 121.872 121.300 0.051 0.000 2.350 102 W HA 0.017 4.677 4.660 -0.000 0.000 0.289 102 W C 2.609 179.152 176.519 0.039 0.000 1.215 102 W CA 0.332 57.711 57.345 0.056 0.000 1.236 102 W CB -0.295 29.199 29.460 0.057 0.000 1.130 102 W HN 0.864 nan 8.180 nan 0.000 0.541 103 A N -0.107 122.858 122.820 0.241 0.000 2.206 103 A HA 0.336 4.656 4.320 -0.000 0.000 0.211 103 A C 1.817 179.460 177.584 0.099 0.000 1.158 103 A CA 1.170 53.294 52.037 0.145 0.000 0.761 103 A CB -0.914 18.149 19.000 0.106 0.000 0.801 103 A HN 0.611 nan 8.150 nan 0.000 0.473 104 G N -2.022 106.831 108.800 0.089 0.000 2.141 104 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.231 104 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.231 104 G C 0.155 175.073 174.900 0.029 0.000 0.984 104 G CA 0.419 45.554 45.100 0.057 0.000 0.660 104 G HN 0.394 nan 8.290 nan 0.000 0.525 105 M N 0.499 120.111 119.600 0.020 0.000 2.649 105 M HA 0.627 5.107 4.480 -0.000 0.000 0.294 105 M C 0.974 177.264 176.300 -0.016 0.000 1.206 105 M CA -0.009 55.292 55.300 0.002 0.000 0.928 105 M CB 1.543 34.145 32.600 0.004 0.000 1.571 105 M HN 0.396 nan 8.290 nan 0.000 0.501 106 T N -0.580 113.960 114.554 -0.023 0.000 2.949 106 T HA 0.838 5.188 4.350 -0.000 0.000 0.287 106 T C -0.872 173.804 174.700 -0.040 0.000 1.034 106 T CA -0.851 61.229 62.100 -0.033 0.000 1.018 106 T CB 2.190 71.039 68.868 -0.032 0.000 1.135 106 T HN 0.756 nan 8.240 nan 0.000 0.532 107 R N 0.759 121.233 120.500 -0.043 0.000 2.566 107 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 107 R C -2.251 174.003 176.300 -0.077 0.000 1.071 107 R CA -0.375 55.673 56.100 -0.087 0.000 0.915 107 R CB 1.403 31.630 30.300 -0.121 0.000 1.228 107 R HN 0.672 nan 8.270 nan 0.000 0.449 108 D N 2.827 123.181 120.400 -0.077 0.000 2.168 108 D HA 0.304 4.944 4.640 -0.000 0.000 0.246 108 D C -0.949 175.391 176.300 0.066 0.000 1.050 108 D CA 0.310 54.358 54.000 0.079 0.000 0.857 108 D CB 0.894 41.752 40.800 0.097 0.000 1.169 108 D HN 0.403 nan 8.370 nan 0.000 0.453 109 Y N 1.224 121.667 120.300 0.238 0.000 2.361 109 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 109 Y C -0.340 175.684 175.900 0.206 0.000 0.965 109 Y CA -1.071 57.066 58.100 0.061 0.000 1.091 109 Y CB 1.261 39.675 38.460 -0.077 0.000 1.182 109 Y HN 0.440 nan 8.280 nan 0.000 0.450 110 W N 1.298 122.632 121.300 0.056 0.000 3.047 110 W HA 0.907 5.567 4.660 -0.000 0.000 0.341 110 W C -0.602 175.952 176.519 0.058 0.000 1.225 110 W CA -1.697 55.662 57.345 0.023 0.000 1.150 110 W CB 0.622 30.075 29.460 -0.013 0.000 1.470 110 W HN 0.730 nan 8.180 nan 0.000 0.578 111 G N -0.208 108.760 108.800 0.280 0.000 2.557 111 G HA2 0.280 4.240 3.960 -0.000 0.000 0.302 111 G HA3 0.280 4.240 3.960 -0.000 0.000 0.302 111 G C 0.076 175.148 174.900 0.287 0.000 1.311 111 G CA -0.745 44.456 45.100 0.168 0.000 1.030 111 G HN 0.705 nan 8.290 nan 0.000 0.509 112 Q N -0.580 119.327 119.800 0.177 0.000 2.297 112 Q HA 0.202 4.542 4.340 -0.000 0.000 0.204 112 Q C 1.265 177.367 176.000 0.170 0.000 0.962 112 Q CA 0.733 56.650 55.803 0.190 0.000 0.879 112 Q CB -0.039 28.756 28.738 0.095 0.000 0.947 112 Q HN 1.026 nan 8.270 nan 0.000 0.462 113 G N 0.630 109.485 108.800 0.092 0.000 2.699 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 113 G C -0.775 174.082 174.900 -0.072 0.000 1.301 113 G CA -0.235 44.766 45.100 -0.165 0.000 0.816 113 G HN 0.093 nan 8.290 nan 0.000 0.595 114 T N -0.269 114.269 114.554 -0.027 0.000 2.841 114 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 114 T C 0.041 174.765 174.700 0.042 0.000 0.991 114 T CA -0.113 62.003 62.100 0.027 0.000 0.966 114 T CB 1.556 70.466 68.868 0.069 0.000 0.962 114 T HN 0.968 nan 8.240 nan 0.000 0.438 115 Q N 3.569 123.385 119.800 0.027 0.000 2.296 115 Q HA 0.492 4.832 4.340 -0.000 0.000 0.262 115 Q C -1.131 174.909 176.000 0.067 0.000 0.981 115 Q CA -0.122 55.713 55.803 0.053 0.000 0.905 115 Q CB 0.655 29.412 28.738 0.031 0.000 1.186 115 Q HN 0.535 nan 8.270 nan 0.000 0.399 116 V N 4.554 124.549 119.914 0.136 0.000 2.459 116 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 116 V C -0.478 175.675 176.094 0.099 0.000 1.029 116 V CA -0.575 61.776 62.300 0.085 0.000 0.874 116 V CB 2.018 33.881 31.823 0.066 0.000 0.985 116 V HN 0.910 nan 8.190 nan 0.000 0.438 117 T N 4.149 118.732 114.554 0.049 0.000 2.841 117 T HA 0.583 4.933 4.350 -0.000 0.000 0.285 117 T C -0.642 174.078 174.700 0.034 0.000 0.991 117 T CA -0.444 61.684 62.100 0.048 0.000 0.966 117 T CB 1.684 70.572 68.868 0.033 0.000 0.962 117 T HN 0.308 nan 8.240 nan 0.000 0.438 118 V N 3.618 123.558 119.914 0.044 0.000 2.409 118 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 118 V C 0.428 176.539 176.094 0.029 0.000 1.020 118 V CA -0.872 61.449 62.300 0.034 0.000 0.848 118 V CB 1.619 33.471 31.823 0.049 0.000 0.990 118 V HN 1.071 nan 8.190 nan 0.000 0.430 119 S N 3.423 119.134 115.700 0.019 0.000 2.646 119 S HA 0.605 5.075 4.470 -0.000 0.000 0.276 119 S C 0.440 175.048 174.600 0.014 0.000 1.222 119 S CA -0.427 57.782 58.200 0.015 0.000 1.014 119 S CB 1.447 64.653 63.200 0.010 0.000 0.991 119 S HN 0.912 nan 8.310 nan 0.000 0.533 120 S N 0.000 115.707 115.700 0.012 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.206 58.200 0.010 0.000 1.107 120 S CB 0.000 63.205 63.200 0.008 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517