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 2i8g_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHDSALPFDA LPXPPQGREG FEEcPYLDSQ WVADTNGQRX TGQGVDTRFD DATA SEQUENCE TPAcVFWSYP EAPQATVXVR HXPSEEEAIR VVDWAAPIDT TEPAEEPDGW DATA SEQUENCE SGGRAGHEEG AVYAVQKGPV AVVVWSNQQQ SLKAELXAKE AIARLGL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.886 176.094 -0.347 0.000 1.182 2 V CA 0.000 62.157 62.300 -0.239 0.000 1.235 2 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 3 H N 1.897 120.984 119.070 0.029 0.000 2.499 3 H HA 0.551 5.107 4.556 0.000 0.000 0.340 3 H C -0.342 175.017 175.328 0.052 0.000 1.148 3 H CA 0.747 56.822 56.048 0.045 0.000 1.215 3 H CB 1.748 31.567 29.762 0.095 0.000 1.529 3 H HN 1.013 nan 8.280 nan 0.000 0.510 4 D N 0.681 121.194 120.400 0.188 0.000 2.701 4 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 4 D C 0.017 176.277 176.300 -0.068 0.000 1.155 4 D CA 1.207 55.263 54.000 0.092 0.000 0.649 4 D CB -1.598 39.356 40.800 0.258 0.000 1.050 4 D HN 0.654 nan 8.370 nan 0.000 0.425 5 S N -2.228 113.436 115.700 -0.059 0.000 3.533 5 S HA -0.187 4.283 4.470 -0.000 0.000 0.347 5 S C 1.149 175.713 174.600 -0.060 0.000 1.101 5 S CA 1.436 59.587 58.200 -0.082 0.000 1.009 5 S CB -1.594 61.521 63.200 -0.141 0.000 0.916 5 S HN 1.870 nan 8.310 nan 0.000 0.496 6 A N -1.460 121.350 122.820 -0.017 0.000 2.799 6 A HA -0.240 4.080 4.320 -0.000 0.000 0.287 6 A C 0.479 178.063 177.584 0.000 0.000 1.484 6 A CA 1.414 53.455 52.037 0.007 0.000 0.813 6 A CB -1.948 17.049 19.000 -0.004 0.000 1.009 6 A HN 0.776 nan 8.150 nan 0.000 0.545 7 L N 0.774 121.986 121.223 -0.019 0.000 2.456 7 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 7 L C -0.788 176.096 176.870 0.023 0.000 1.189 7 L CA -1.290 53.533 54.840 -0.028 0.000 0.846 7 L CB 0.136 42.147 42.059 -0.080 0.000 1.111 7 L HN 0.367 nan 8.230 nan 0.000 0.475 8 P HA -0.044 nan 4.420 nan 0.000 0.272 8 P C 0.612 177.873 177.300 -0.065 0.000 1.240 8 P CA -0.364 62.736 63.100 0.001 0.000 0.791 8 P CB 0.369 32.027 31.700 -0.069 0.000 0.978 9 F N 0.766 120.637 119.950 -0.131 0.000 2.236 9 F HA -0.183 4.344 4.527 -0.000 0.000 0.302 9 F C 0.921 176.408 175.800 -0.522 0.000 1.073 9 F CA 1.708 59.597 58.000 -0.185 0.000 1.336 9 F CB -1.517 37.396 39.000 -0.144 0.000 1.040 9 F HN 0.174 nan 8.300 nan 0.000 0.507 10 D N 0.453 119.788 120.400 -1.775 0.000 2.424 10 D HA 0.305 4.945 4.640 -0.000 0.000 0.220 10 D C 0.597 176.315 176.300 -0.969 0.000 1.150 10 D CA 0.053 52.690 54.000 -2.271 0.000 0.831 10 D CB -0.662 38.714 40.800 -2.374 0.000 0.981 10 D HN 0.422 nan 8.370 nan 0.000 0.500 11 A N 0.609 123.159 122.820 -0.451 0.000 2.498 11 A HA 0.461 4.780 4.320 -0.000 0.000 0.239 11 A C -0.063 177.621 177.584 0.166 0.000 1.068 11 A CA -0.081 51.926 52.037 -0.049 0.000 0.766 11 A CB 0.175 19.249 19.000 0.122 0.000 1.003 11 A HN 0.383 nan 8.150 nan 0.000 0.497 12 L N 2.826 124.167 121.223 0.198 0.000 2.342 12 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 12 L C -1.881 175.140 176.870 0.251 0.000 1.008 12 L CA -2.013 52.956 54.840 0.215 0.000 0.818 12 L CB 1.690 43.796 42.059 0.079 0.000 1.296 12 L HN 0.543 nan 8.230 nan 0.000 0.427 16 P HA -0.129 nan 4.420 nan 0.000 0.218 16 P C 0.694 178.018 177.300 0.040 0.000 1.149 16 P CA 1.240 64.382 63.100 0.070 0.000 0.817 16 P CB 0.475 32.215 31.700 0.066 0.000 0.785 17 Q N -0.795 119.032 119.800 0.044 0.000 2.319 17 Q HA 0.313 4.653 4.340 -0.000 0.000 0.202 17 Q C 1.279 177.210 176.000 -0.115 0.000 0.896 17 Q CA 0.535 56.329 55.803 -0.015 0.000 0.942 17 Q CB -0.105 28.645 28.738 0.020 0.000 1.083 17 Q HN 0.276 nan 8.270 nan 0.000 0.510 18 G N 1.628 110.350 108.800 -0.131 0.000 2.594 18 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.297 18 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.297 18 G C 0.697 174.984 174.900 -1.022 0.000 1.273 18 G CA 0.445 45.247 45.100 -0.497 0.000 0.974 18 G HN 0.410 nan 8.290 nan 0.000 0.552 19 R N 1.168 120.756 120.500 -1.521 0.000 2.200 19 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 19 R C 0.658 176.689 176.300 -0.450 0.000 1.127 19 R CA 1.850 57.179 56.100 -1.286 0.000 0.989 19 R CB -0.278 29.378 30.300 -1.073 0.000 0.869 19 R HN 0.463 nan 8.270 nan 0.000 0.459 20 E N 1.028 121.037 120.200 -0.317 0.000 1.795 20 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 20 E C -0.692 175.882 176.600 -0.042 0.000 1.238 20 E CA 0.200 56.519 56.400 -0.135 0.000 1.001 20 E CB 0.652 30.282 29.700 -0.116 0.000 1.065 20 E HN 0.392 nan 8.360 nan 0.000 0.418 21 G N 2.455 111.270 108.800 0.024 0.000 2.351 21 G HA2 0.276 4.236 3.960 -0.000 0.000 0.287 21 G HA3 0.276 4.236 3.960 -0.000 0.000 0.287 21 G C -0.179 174.853 174.900 0.221 0.000 1.159 21 G CA -0.420 44.762 45.100 0.137 0.000 0.929 21 G HN 0.566 nan 8.290 nan 0.000 0.435 22 F N 1.669 121.637 119.950 0.030 0.000 2.373 22 F HA 0.486 5.013 4.527 0.000 0.000 0.253 22 F C 0.752 176.570 175.800 0.030 0.000 0.954 22 F CA -0.494 57.520 58.000 0.023 0.000 1.136 22 F CB 0.595 39.601 39.000 0.010 0.000 1.342 22 F HN 0.401 nan 8.300 nan 0.000 0.701 23 E N 2.524 122.433 120.200 -0.484 0.000 2.259 23 E HA 0.146 4.496 4.350 -0.000 0.000 0.281 23 E C -1.062 175.374 176.600 -0.273 0.000 1.027 23 E CA -0.126 55.852 56.400 -0.703 0.000 0.838 23 E CB 0.859 30.114 29.700 -0.742 0.000 1.066 23 E HN 0.337 nan 8.360 nan 0.000 0.401 24 E N 2.273 122.352 120.200 -0.203 0.000 2.349 24 E HA 0.137 4.486 4.350 -0.000 0.000 0.262 24 E C -0.538 175.988 176.600 -0.124 0.000 1.088 24 E CA -0.662 55.680 56.400 -0.097 0.000 0.899 24 E CB 1.144 30.823 29.700 -0.034 0.000 1.044 24 E HN 0.532 nan 8.360 nan 0.000 0.420 25 c N 3.393 121.926 118.600 -0.112 0.000 2.648 25 c HA 0.085 4.655 4.570 -0.000 0.000 0.415 25 c C -1.201 172.771 174.090 -0.197 0.000 1.366 25 c CA -1.397 54.795 56.329 -0.227 0.000 1.756 25 c CB -0.432 41.944 42.510 -0.225 0.000 2.549 25 c HN 0.585 nan 8.230 nan 0.000 0.597 26 P HA -0.061 nan 4.420 nan 0.000 0.222 26 P C 0.074 177.414 177.300 0.067 0.000 1.147 26 P CA 1.486 64.587 63.100 0.003 0.000 0.790 26 P CB -0.128 31.645 31.700 0.121 0.000 0.780 27 Y N -3.610 116.710 120.300 0.033 0.000 2.588 27 Y HA 0.559 5.108 4.550 -0.000 0.000 0.247 27 Y C 0.035 175.931 175.900 -0.006 0.000 1.157 27 Y CA -0.795 57.308 58.100 0.005 0.000 1.215 27 Y CB -0.091 38.370 38.460 0.002 0.000 1.245 27 Y HN -0.284 nan 8.280 nan 0.000 0.534 28 L N 1.796 122.954 121.223 -0.109 0.000 2.476 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 28 L C -1.390 175.503 176.870 0.038 0.000 0.965 28 L CA -0.915 53.914 54.840 -0.019 0.000 0.845 28 L CB 2.419 44.513 42.059 0.058 0.000 1.259 28 L HN 0.048 nan 8.230 nan 0.000 0.403 29 D N 0.860 121.283 120.400 0.038 0.000 2.383 29 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 29 D C 0.996 177.377 176.300 0.135 0.000 1.166 29 D CA 0.079 54.129 54.000 0.083 0.000 0.879 29 D CB 1.349 42.188 40.800 0.066 0.000 1.164 29 D HN 0.475 nan 8.370 nan 0.000 0.462 30 S N 2.739 118.516 115.700 0.127 0.000 2.359 30 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 30 S C 1.770 176.406 174.600 0.060 0.000 1.035 30 S CA 1.086 59.361 58.200 0.125 0.000 1.018 30 S CB -0.286 63.007 63.200 0.154 0.000 0.876 30 S HN 0.649 nan 8.310 nan 0.000 0.448 31 Q N -0.518 119.330 119.800 0.080 0.000 2.061 31 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 31 Q C 2.000 178.028 176.000 0.048 0.000 0.984 31 Q CA 1.724 57.562 55.803 0.059 0.000 0.846 31 Q CB -0.276 28.504 28.738 0.070 0.000 0.902 31 Q HN 0.745 nan 8.270 nan 0.000 0.421 32 W N 0.616 121.867 121.300 -0.082 0.000 2.358 32 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 32 W C 1.875 178.300 176.519 -0.156 0.000 1.208 32 W CA 1.215 58.499 57.345 -0.101 0.000 1.274 32 W CB -0.155 29.250 29.460 -0.092 0.000 1.138 32 W HN -0.164 nan 8.180 nan 0.000 0.515 33 V N 1.246 121.077 119.914 -0.139 0.000 2.343 33 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 33 V C 2.504 178.345 176.094 -0.421 0.000 1.051 33 V CA 2.074 64.105 62.300 -0.448 0.000 1.036 33 V CB -1.661 29.755 31.823 -0.678 0.000 0.654 33 V HN 0.318 nan 8.190 nan 0.000 0.451 34 A N -0.149 122.516 122.820 -0.258 0.000 1.877 34 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 34 A C 2.036 179.495 177.584 -0.208 0.000 1.186 34 A CA 2.061 53.993 52.037 -0.175 0.000 0.620 34 A CB -0.604 18.351 19.000 -0.074 0.000 0.822 34 A HN 0.533 nan 8.150 nan 0.000 0.443 35 D N -0.682 119.569 120.400 -0.248 0.000 2.117 35 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 35 D C 2.070 178.153 176.300 -0.361 0.000 0.982 35 D CA 1.864 55.709 54.000 -0.259 0.000 0.828 35 D CB -0.605 40.057 40.800 -0.230 0.000 0.967 35 D HN 0.406 nan 8.370 nan 0.000 0.464 36 T N 0.660 114.854 114.554 -0.600 0.000 2.701 36 T HA -0.126 4.223 4.350 -0.000 0.000 0.263 36 T C 1.727 176.177 174.700 -0.417 0.000 1.040 36 T CA 0.907 62.613 62.100 -0.656 0.000 1.147 36 T CB -0.183 67.985 68.868 -1.167 0.000 0.865 36 T HN 0.193 nan 8.240 nan 0.000 0.426 37 N N 0.074 118.544 118.700 -0.383 0.000 2.250 37 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 37 N C 1.438 176.844 175.510 -0.175 0.000 1.017 37 N CA 1.123 54.022 53.050 -0.252 0.000 0.866 37 N CB 0.217 38.562 38.487 -0.236 0.000 0.985 37 N HN 0.537 nan 8.380 nan 0.000 0.429 38 G N 0.368 109.069 108.800 -0.164 0.000 2.175 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.182 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.182 38 G C -0.361 174.507 174.900 -0.053 0.000 1.003 38 G CA -0.372 44.664 45.100 -0.106 0.000 0.666 38 G HN 0.399 nan 8.290 nan 0.000 0.506 39 Q N 0.075 119.845 119.800 -0.049 0.000 2.375 39 Q HA 0.621 4.961 4.340 -0.000 0.000 0.271 39 Q C 0.483 176.497 176.000 0.022 0.000 1.074 39 Q CA -1.015 54.795 55.803 0.012 0.000 0.808 39 Q CB 1.991 30.731 28.738 0.004 0.000 1.327 39 Q HN 0.374 nan 8.270 nan 0.000 0.441 43 G N 0.809 109.744 108.800 0.226 0.000 2.441 43 G HA2 0.609 4.569 3.960 -0.000 0.000 0.294 43 G HA3 0.609 4.569 3.960 -0.000 0.000 0.294 43 G C -2.412 172.710 174.900 0.371 0.000 1.393 43 G CA -0.405 44.829 45.100 0.223 0.000 0.796 43 G HN 0.478 nan 8.290 nan 0.000 0.494 44 Q N -1.042 118.944 119.800 0.310 0.000 2.522 44 Q HA 0.746 5.086 4.340 -0.000 0.000 0.285 44 Q C -0.656 175.464 176.000 0.200 0.000 0.982 44 Q CA -0.870 55.094 55.803 0.268 0.000 0.805 44 Q CB 1.994 30.773 28.738 0.068 0.000 1.457 44 Q HN 1.647 nan 8.270 nan 0.000 0.394 45 G N -0.014 108.868 108.800 0.137 0.000 2.708 45 G HA2 0.681 4.641 3.960 -0.000 0.000 0.289 45 G HA3 0.681 4.641 3.960 -0.000 0.000 0.289 45 G C -1.148 173.723 174.900 -0.048 0.000 1.416 45 G CA -0.245 44.906 45.100 0.086 0.000 0.829 45 G HN 1.079 nan 8.290 nan 0.000 0.480 46 V N -2.150 117.760 119.914 -0.007 0.000 2.914 46 V HA 0.831 4.951 4.120 -0.000 0.000 0.314 46 V C -1.577 174.570 176.094 0.089 0.000 1.084 46 V CA -1.028 61.270 62.300 -0.002 0.000 0.963 46 V CB 2.236 34.045 31.823 -0.023 0.000 1.025 46 V HN 0.635 nan 8.190 nan 0.000 0.432 47 D N 2.546 123.038 120.400 0.153 0.000 2.454 47 D HA 0.346 4.986 4.640 -0.000 0.000 0.247 47 D C 0.931 177.398 176.300 0.280 0.000 1.129 47 D CA 0.298 54.437 54.000 0.232 0.000 0.877 47 D CB 1.866 42.871 40.800 0.342 0.000 1.082 47 D HN 0.934 nan 8.370 nan 0.000 0.537 48 T N 0.863 115.516 114.554 0.165 0.000 3.169 48 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 48 T C 1.496 176.238 174.700 0.071 0.000 1.111 48 T CA -0.052 62.129 62.100 0.136 0.000 1.010 48 T CB -0.052 68.866 68.868 0.084 0.000 0.984 48 T HN 0.258 nan 8.240 nan 0.000 0.537 49 R N -0.067 120.426 120.500 -0.011 0.000 2.152 49 R HA 0.102 4.441 4.340 -0.000 0.000 0.232 49 R C -0.240 175.875 176.300 -0.310 0.000 1.117 49 R CA 0.720 56.678 56.100 -0.235 0.000 0.981 49 R CB -0.253 29.786 30.300 -0.435 0.000 0.870 49 R HN 0.428 nan 8.270 nan 0.000 0.451 50 F N 0.844 120.847 119.950 0.088 0.000 2.385 50 F HA 0.086 4.613 4.527 -0.000 0.000 0.336 50 F C 1.345 177.202 175.800 0.095 0.000 1.100 50 F CA -0.825 57.242 58.000 0.111 0.000 1.116 50 F CB 0.784 39.867 39.000 0.138 0.000 1.166 50 F HN -0.214 nan 8.300 nan 0.000 0.511 51 D N 0.458 121.005 120.400 0.246 0.000 2.126 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 51 D C 0.614 176.985 176.300 0.118 0.000 1.001 51 D CA 1.612 55.678 54.000 0.109 0.000 0.841 51 D CB -0.457 40.321 40.800 -0.036 0.000 0.949 51 D HN 0.371 nan 8.370 nan 0.000 0.446 52 T N 2.890 117.553 114.554 0.182 0.000 2.738 52 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 52 T C -2.482 172.377 174.700 0.265 0.000 0.962 52 T CA -1.449 60.757 62.100 0.176 0.000 0.972 52 T CB 1.773 70.707 68.868 0.110 0.000 0.928 52 T HN -0.131 nan 8.240 nan 0.000 0.474 53 P HA 0.180 nan 4.420 nan 0.000 0.264 53 P C -0.584 176.892 177.300 0.293 0.000 1.183 53 P CA -0.232 63.046 63.100 0.297 0.000 0.763 53 P CB 0.360 32.186 31.700 0.211 0.000 0.807 54 A N 3.052 125.998 122.820 0.210 0.000 2.425 54 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 54 A C -0.074 177.533 177.584 0.039 0.000 1.084 54 A CA 0.009 52.082 52.037 0.061 0.000 0.781 54 A CB -0.056 18.876 19.000 -0.113 0.000 1.019 54 A HN 0.600 nan 8.150 nan 0.000 0.490 55 c N 1.788 120.364 118.600 -0.040 0.000 2.408 55 c HA 0.671 5.241 4.570 -0.000 0.000 0.321 55 c C -0.106 173.715 174.090 -0.449 0.000 1.245 55 c CA -0.521 55.623 56.329 -0.310 0.000 1.523 55 c CB 0.713 42.970 42.510 -0.422 0.000 2.178 55 c HN 0.659 nan 8.230 nan 0.000 0.488 56 V N 2.926 122.444 119.914 -0.659 0.000 2.656 56 V HA 0.629 4.748 4.120 -0.000 0.000 0.307 56 V C -0.947 174.593 176.094 -0.922 0.000 1.051 56 V CA -0.416 61.459 62.300 -0.708 0.000 0.893 56 V CB 1.565 32.997 31.823 -0.651 0.000 0.999 56 V HN 0.736 nan 8.190 nan 0.000 0.426 57 F N 2.496 122.179 119.950 -0.444 0.000 2.518 57 F HA 0.576 5.103 4.527 -0.000 0.000 0.323 57 F C -0.325 175.291 175.800 -0.308 0.000 1.129 57 F CA -0.581 57.293 58.000 -0.209 0.000 0.920 57 F CB 1.617 40.553 39.000 -0.107 0.000 1.160 57 F HN 0.353 nan 8.300 nan 0.000 0.440 58 W N 1.889 123.271 121.300 0.136 0.000 2.606 58 W HA 0.547 5.207 4.660 0.000 0.000 0.332 58 W C 0.212 176.759 176.519 0.047 0.000 1.052 58 W CA -0.539 56.841 57.345 0.059 0.000 1.223 58 W CB 2.350 31.828 29.460 0.030 0.000 1.383 58 W HN 0.483 nan 8.180 nan 0.000 0.524 59 S N 1.095 116.917 115.700 0.202 0.000 2.702 59 S HA 0.227 4.697 4.470 -0.000 0.000 0.272 59 S C 1.046 175.707 174.600 0.101 0.000 1.068 59 S CA -0.293 57.973 58.200 0.109 0.000 0.964 59 S CB -0.099 63.081 63.200 -0.033 0.000 1.307 59 S HN 0.393 nan 8.310 nan 0.000 0.567 60 Y N 0.303 120.665 120.300 0.104 0.000 2.293 60 Y HA 0.338 4.888 4.550 -0.000 0.000 0.291 60 Y C -1.661 174.294 175.900 0.091 0.000 1.137 60 Y CA -0.317 57.832 58.100 0.081 0.000 1.202 60 Y CB -2.630 35.860 38.460 0.050 0.000 0.990 60 Y HN 0.229 nan 8.280 nan 0.000 0.537 61 P HA -0.033 nan 4.420 nan 0.000 0.271 61 P C 0.670 178.010 177.300 0.067 0.000 1.233 61 P CA 0.224 63.259 63.100 -0.108 0.000 0.789 61 P CB 0.745 32.309 31.700 -0.228 0.000 0.951 62 E N 1.298 121.548 120.200 0.083 0.000 2.051 62 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 62 E C 0.359 177.095 176.600 0.226 0.000 0.991 62 E CA 0.528 57.000 56.400 0.121 0.000 0.799 62 E CB -0.252 29.493 29.700 0.075 0.000 0.748 62 E HN 0.555 nan 8.360 nan 0.000 0.449 63 A N 2.402 125.300 122.820 0.129 0.000 2.477 63 A HA 0.237 4.557 4.320 -0.000 0.000 0.246 63 A C -2.227 175.374 177.584 0.028 0.000 1.078 63 A CA -1.287 50.801 52.037 0.086 0.000 0.770 63 A CB -0.028 18.971 19.000 -0.002 0.000 1.011 63 A HN 0.210 nan 8.150 nan 0.000 0.494 64 P HA -0.013 nan 4.420 nan 0.000 0.269 64 P C 0.327 177.475 177.300 -0.254 0.000 1.217 64 P CA 0.022 62.797 63.100 -0.541 0.000 0.783 64 P CB 0.487 31.617 31.700 -0.950 0.000 0.898 65 Q N 1.286 120.967 119.800 -0.198 0.000 2.187 65 Q HA 0.160 4.500 4.340 -0.000 0.000 0.199 65 Q C 0.107 176.059 176.000 -0.080 0.000 0.957 65 Q CA 0.623 56.358 55.803 -0.114 0.000 0.857 65 Q CB 0.098 28.785 28.738 -0.085 0.000 0.929 65 Q HN 0.444 nan 8.270 nan 0.000 0.453 66 A N 0.178 122.967 122.820 -0.051 0.000 2.547 66 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 66 A C -1.135 176.515 177.584 0.110 0.000 1.056 66 A CA -0.657 51.410 52.037 0.051 0.000 0.688 66 A CB 2.258 21.273 19.000 0.024 0.000 1.282 66 A HN 0.084 nan 8.150 nan 0.000 0.400 67 T N 1.297 115.948 114.554 0.161 0.000 2.881 67 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 67 T C -0.492 174.376 174.700 0.280 0.000 1.000 67 T CA -0.340 61.863 62.100 0.172 0.000 0.978 67 T CB 1.424 70.387 68.868 0.158 0.000 0.997 67 T HN 0.690 nan 8.240 nan 0.000 0.443 71 R N 2.118 122.638 120.500 0.032 0.000 2.494 71 R HA 0.737 5.077 4.340 -0.000 0.000 0.305 71 R C -0.709 175.610 176.300 0.032 0.000 0.959 71 R CA -0.633 55.552 56.100 0.141 0.000 0.864 71 R CB 1.699 32.086 30.300 0.144 0.000 1.159 71 R HN 0.849 nan 8.270 nan 0.000 0.446 75 S N -1.077 114.650 115.700 0.045 0.000 2.615 75 S HA 0.434 4.903 4.470 -0.000 0.000 0.269 75 S C 0.687 175.288 174.600 0.002 0.000 1.161 75 S CA -0.223 57.988 58.200 0.018 0.000 0.817 75 S CB 2.558 65.766 63.200 0.012 0.000 1.131 75 S HN 0.044 nan 8.310 nan 0.000 0.467 76 E N 0.512 120.702 120.200 -0.017 0.000 2.106 76 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 76 E C 1.588 178.177 176.600 -0.019 0.000 0.984 76 E CA 1.591 57.972 56.400 -0.032 0.000 0.806 76 E CB -0.214 29.457 29.700 -0.048 0.000 0.750 76 E HN 0.694 nan 8.360 nan 0.000 0.458 77 E N 0.850 121.041 120.200 -0.016 0.000 2.070 77 E HA -0.239 4.110 4.350 -0.000 0.000 0.197 77 E C 1.893 178.486 176.600 -0.012 0.000 1.004 77 E CA 1.735 58.125 56.400 -0.017 0.000 0.805 77 E CB -0.054 29.633 29.700 -0.021 0.000 0.744 77 E HN 0.255 nan 8.360 nan 0.000 0.451 78 E N -0.309 119.893 120.200 0.003 0.000 2.107 78 E HA -0.097 4.252 4.350 -0.000 0.000 0.191 78 E C 1.982 178.618 176.600 0.060 0.000 0.982 78 E CA 0.946 57.360 56.400 0.023 0.000 0.809 78 E CB -0.326 29.401 29.700 0.045 0.000 0.756 78 E HN 0.384 nan 8.360 nan 0.000 0.459 79 A N 1.174 124.021 122.820 0.046 0.000 1.933 79 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 79 A C 2.280 179.903 177.584 0.065 0.000 1.175 79 A CA 1.076 53.147 52.037 0.056 0.000 0.628 79 A CB -0.616 18.391 19.000 0.011 0.000 0.814 79 A HN 0.173 nan 8.150 nan 0.000 0.444 80 I N -1.178 119.413 120.570 0.035 0.000 2.315 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 80 I C 2.653 178.809 176.117 0.066 0.000 1.117 80 I CA 1.423 62.744 61.300 0.035 0.000 1.404 80 I CB -0.264 37.738 38.000 0.004 0.000 1.071 80 I HN 0.340 nan 8.210 nan 0.000 0.419 81 R N 0.699 121.230 120.500 0.052 0.000 2.081 81 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 81 R C 2.294 178.751 176.300 0.261 0.000 1.131 81 R CA 1.502 57.624 56.100 0.038 0.000 0.960 81 R CB -0.134 30.086 30.300 -0.133 0.000 0.856 81 R HN 0.158 nan 8.270 nan 0.000 0.436 82 V N 0.131 120.236 119.914 0.318 0.000 2.261 82 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 82 V C 2.370 178.732 176.094 0.447 0.000 1.047 82 V CA 1.779 64.369 62.300 0.482 0.000 1.015 82 V CB -0.352 31.671 31.823 0.334 0.000 0.642 82 V HN 0.191 nan 8.190 nan 0.000 0.446 83 V N 0.320 120.373 119.914 0.232 0.000 2.332 83 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 83 V C 2.238 178.400 176.094 0.113 0.000 1.055 83 V CA 2.284 64.654 62.300 0.116 0.000 1.038 83 V CB -0.747 31.105 31.823 0.048 0.000 0.651 83 V HN 0.557 nan 8.190 nan 0.000 0.450 84 D N -1.411 119.080 120.400 0.152 0.000 2.178 84 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 84 D C 1.655 178.091 176.300 0.226 0.000 0.974 84 D CA 1.093 55.175 54.000 0.136 0.000 0.841 84 D CB -0.270 40.593 40.800 0.107 0.000 0.953 84 D HN 0.705 nan 8.370 nan 0.000 0.478 85 W N 2.003 123.403 121.300 0.167 0.000 2.379 85 W HA -0.063 4.597 4.660 -0.001 0.000 0.307 85 W C 2.214 178.849 176.519 0.193 0.000 1.200 85 W CA 2.127 59.616 57.345 0.241 0.000 1.297 85 W CB -0.437 29.277 29.460 0.425 0.000 1.140 85 W HN -0.073 nan 8.180 nan 0.000 0.507 86 A N 0.539 123.276 122.820 -0.138 0.000 1.968 86 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 86 A C 1.358 178.809 177.584 -0.223 0.000 1.169 86 A CA 1.281 53.069 52.037 -0.415 0.000 0.638 86 A CB -0.966 17.828 19.000 -0.344 0.000 0.812 86 A HN 0.502 nan 8.150 nan 0.000 0.446 87 A N 0.170 122.919 122.820 -0.119 0.000 2.893 87 A HA 0.616 4.936 4.320 -0.000 0.000 0.333 87 A C -2.984 174.583 177.584 -0.029 0.000 1.152 87 A CA -1.446 50.537 52.037 -0.090 0.000 0.782 87 A CB 0.248 19.165 19.000 -0.139 0.000 1.108 87 A HN 0.132 nan 8.150 nan 0.000 0.469 88 P HA 0.030 nan 4.420 nan 0.000 0.266 88 P C 1.125 178.436 177.300 0.017 0.000 1.195 88 P CA -0.261 62.856 63.100 0.027 0.000 0.768 88 P CB 0.616 32.338 31.700 0.036 0.000 0.838 89 I N 2.460 123.043 120.570 0.021 0.000 2.264 89 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 89 I C 1.370 177.494 176.117 0.012 0.000 1.111 89 I CA 2.030 63.336 61.300 0.011 0.000 1.382 89 I CB -1.283 36.725 38.000 0.013 0.000 1.060 89 I HN 0.454 nan 8.210 nan 0.000 0.418 90 D N -1.163 119.248 120.400 0.018 0.000 2.339 90 D HA -0.066 4.574 4.640 -0.000 0.000 0.217 90 D C 1.388 177.700 176.300 0.020 0.000 1.050 90 D CA 0.795 54.805 54.000 0.016 0.000 0.856 90 D CB -0.454 40.355 40.800 0.016 0.000 0.922 90 D HN 0.384 nan 8.370 nan 0.000 0.518 91 T N -3.883 110.687 114.554 0.027 0.000 3.043 91 T HA 0.208 4.558 4.350 -0.000 0.000 0.272 91 T C 0.644 175.391 174.700 0.077 0.000 0.990 91 T CA 0.219 62.346 62.100 0.046 0.000 0.897 91 T CB -0.052 68.840 68.868 0.041 0.000 1.111 91 T HN 0.190 nan 8.240 nan 0.000 0.529 92 T N -0.303 114.273 114.554 0.038 0.000 2.887 92 T HA 0.680 5.029 4.350 -0.000 0.000 0.292 92 T C -0.969 173.728 174.700 -0.005 0.000 1.087 92 T CA -0.927 61.182 62.100 0.015 0.000 1.009 92 T CB 2.643 71.496 68.868 -0.026 0.000 1.203 92 T HN 0.486 nan 8.240 nan 0.000 0.518 93 E N 0.388 120.574 120.200 -0.023 0.000 2.232 93 E HA 0.621 4.970 4.350 -0.000 0.000 0.264 93 E C -2.882 173.689 176.600 -0.049 0.000 0.973 93 E CA -2.591 53.794 56.400 -0.024 0.000 0.849 93 E CB 0.761 30.453 29.700 -0.014 0.000 1.198 93 E HN 0.290 nan 8.360 nan 0.000 0.407 94 P HA 0.094 nan 4.420 nan 0.000 0.268 94 P C -1.259 175.999 177.300 -0.071 0.000 1.205 94 P CA 0.045 63.114 63.100 -0.052 0.000 0.771 94 P CB 0.800 32.485 31.700 -0.026 0.000 0.858 95 A N 2.729 125.471 122.820 -0.131 0.000 2.311 95 A HA 0.452 4.772 4.320 -0.000 0.000 0.306 95 A C 0.118 177.659 177.584 -0.072 0.000 1.189 95 A CA -0.301 51.631 52.037 -0.175 0.000 0.791 95 A CB 0.704 19.309 19.000 -0.659 0.000 1.172 95 A HN 0.433 nan 8.150 nan 0.000 0.481 96 E N 1.730 121.957 120.200 0.044 0.000 2.968 96 E HA 0.158 4.508 4.350 -0.000 0.000 0.202 96 E C -0.731 175.955 176.600 0.143 0.000 0.979 96 E CA 0.194 56.643 56.400 0.081 0.000 1.192 96 E CB 0.840 30.571 29.700 0.051 0.000 1.059 96 E HN 0.829 nan 8.360 nan 0.000 0.470 97 E N 1.463 121.786 120.200 0.205 0.000 2.288 97 E HA 0.372 4.722 4.350 -0.000 0.000 0.268 97 E C -2.553 174.146 176.600 0.165 0.000 0.885 97 E CA -2.206 54.303 56.400 0.180 0.000 0.767 97 E CB 2.451 32.222 29.700 0.119 0.000 1.220 97 E HN -0.114 nan 8.360 nan 0.000 0.427 98 P HA -0.014 nan 4.420 nan 0.000 0.275 98 P C -0.501 176.965 177.300 0.276 0.000 1.266 98 P CA -0.300 62.855 63.100 0.092 0.000 0.793 98 P CB 0.393 32.089 31.700 -0.006 0.000 1.074 99 D N -0.884 119.632 120.400 0.193 0.000 2.533 99 D HA 0.222 4.862 4.640 -0.000 0.000 0.236 99 D C 1.405 177.826 176.300 0.201 0.000 1.137 99 D CA 2.095 56.191 54.000 0.162 0.000 0.867 99 D CB -0.514 40.342 40.800 0.093 0.000 1.170 99 D HN 0.701 nan 8.370 nan 0.000 0.474 100 G N 2.166 111.027 108.800 0.102 0.000 2.194 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 100 G C -0.186 174.598 174.900 -0.193 0.000 0.987 100 G CA -0.031 45.036 45.100 -0.056 0.000 0.635 100 G HN 0.450 nan 8.290 nan 0.000 0.520 101 W N 1.340 122.633 121.300 -0.012 0.000 2.516 101 W HA 0.725 5.384 4.660 -0.001 0.000 0.343 101 W C 0.351 176.851 176.519 -0.032 0.000 1.094 101 W CA 0.044 57.378 57.345 -0.019 0.000 1.250 101 W CB 1.934 31.396 29.460 0.003 0.000 1.308 101 W HN 0.409 nan 8.180 nan 0.000 0.588 102 S N 0.731 116.523 115.700 0.153 0.000 2.533 102 S HA 0.911 5.381 4.470 -0.000 0.000 0.271 102 S C -0.295 174.305 174.600 0.000 0.000 1.143 102 S CA -0.484 57.742 58.200 0.044 0.000 0.891 102 S CB 1.928 65.128 63.200 0.001 0.000 1.105 102 S HN 0.939 nan 8.310 nan 0.000 0.468 103 G N 0.646 109.404 108.800 -0.070 0.000 2.593 103 G HA2 0.680 4.639 3.960 -0.000 0.000 0.103 103 G HA3 0.680 4.639 3.960 -0.000 0.000 0.103 103 G C -0.580 174.220 174.900 -0.167 0.000 1.103 103 G CA 0.077 45.110 45.100 -0.112 0.000 1.109 103 G HN 1.304 nan 8.290 nan 0.000 0.516 104 G N -0.724 107.927 108.800 -0.249 0.000 2.690 104 G HA2 0.830 4.790 3.960 -0.000 0.000 0.291 104 G HA3 0.830 4.790 3.960 -0.000 0.000 0.291 104 G C -1.075 173.632 174.900 -0.322 0.000 1.403 104 G CA -0.203 44.762 45.100 -0.225 0.000 0.864 104 G HN 1.168 nan 8.290 nan 0.000 0.480 105 R N -1.230 119.147 120.500 -0.206 0.000 2.680 105 R HA 0.860 5.199 4.340 -0.000 0.000 0.269 105 R C -1.269 174.974 176.300 -0.095 0.000 1.026 105 R CA -0.942 55.069 56.100 -0.149 0.000 0.889 105 R CB 1.791 32.059 30.300 -0.053 0.000 1.241 105 R HN 1.621 nan 8.270 nan 0.000 0.463 106 A N 0.574 123.326 122.820 -0.113 0.000 2.582 106 A HA 0.717 5.037 4.320 -0.000 0.000 0.297 106 A C -1.261 176.133 177.584 -0.317 0.000 1.059 106 A CA -0.318 51.587 52.037 -0.221 0.000 0.705 106 A CB 1.935 20.844 19.000 -0.153 0.000 1.279 106 A HN 1.028 nan 8.150 nan 0.000 0.404 107 G N 1.761 110.269 108.800 -0.486 0.000 2.702 107 G HA2 0.649 4.609 3.960 -0.000 0.000 0.295 107 G HA3 0.649 4.609 3.960 -0.000 0.000 0.295 107 G C -0.909 173.686 174.900 -0.509 0.000 1.446 107 G CA -0.335 44.543 45.100 -0.370 0.000 0.983 107 G HN 0.734 nan 8.290 nan 0.000 0.520 108 H N 0.680 119.752 119.070 0.004 0.000 3.043 108 H HA 0.364 4.920 4.556 -0.000 0.000 0.302 108 H C 0.753 176.082 175.328 0.002 0.000 1.506 108 H CA -0.721 55.328 56.048 0.002 0.000 1.282 108 H CB 1.564 31.328 29.762 0.003 0.000 1.914 108 H HN 0.514 nan 8.280 nan 0.000 0.625 109 E N 0.930 121.223 120.200 0.155 0.000 2.118 109 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 109 E C 0.621 177.259 176.600 0.064 0.000 0.992 109 E CA 1.469 57.915 56.400 0.076 0.000 0.804 109 E CB 0.169 29.900 29.700 0.051 0.000 0.741 109 E HN 0.494 nan 8.360 nan 0.000 0.458 110 E N -0.287 119.964 120.200 0.085 0.000 2.418 110 E HA 0.142 4.492 4.350 -0.000 0.000 0.197 110 E C 0.670 177.301 176.600 0.051 0.000 1.026 110 E CA 0.675 57.110 56.400 0.058 0.000 0.862 110 E CB 0.272 30.009 29.700 0.062 0.000 0.799 110 E HN 0.439 nan 8.360 nan 0.000 0.518 111 G N -1.047 107.788 108.800 0.058 0.000 2.316 111 G HA2 0.344 4.304 3.960 -0.000 0.000 0.349 111 G HA3 0.344 4.304 3.960 -0.000 0.000 0.349 111 G C -1.306 173.610 174.900 0.028 0.000 1.274 111 G CA -0.610 44.513 45.100 0.038 0.000 1.018 111 G HN 0.387 nan 8.290 nan 0.000 0.486 112 A N -1.722 121.114 122.820 0.027 0.000 2.469 112 A HA 1.032 5.351 4.320 -0.000 0.000 0.299 112 A C -0.828 176.771 177.584 0.026 0.000 1.098 112 A CA -0.042 51.986 52.037 -0.015 0.000 0.737 112 A CB 2.103 21.075 19.000 -0.046 0.000 1.312 112 A HN 2.255 nan 8.150 nan 0.000 0.414 113 V N 0.290 120.180 119.914 -0.039 0.000 3.049 113 V HA 0.777 4.897 4.120 -0.000 0.000 0.309 113 V C -2.137 173.901 176.094 -0.094 0.000 1.148 113 V CA -0.496 61.721 62.300 -0.137 0.000 0.990 113 V CB 2.271 33.971 31.823 -0.205 0.000 1.039 113 V HN 1.104 nan 8.190 nan 0.000 0.430 114 Y N 4.309 124.429 120.300 -0.300 0.000 2.330 114 Y HA 0.777 5.327 4.550 -0.001 0.000 0.324 114 Y C -0.443 175.288 175.900 -0.282 0.000 1.093 114 Y CA 0.005 57.967 58.100 -0.230 0.000 1.103 114 Y CB 1.708 40.061 38.460 -0.178 0.000 1.183 114 Y HN 0.914 nan 8.280 nan 0.000 0.433 115 A N 5.806 128.358 122.820 -0.447 0.000 2.385 115 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 115 A C -1.680 175.741 177.584 -0.272 0.000 1.094 115 A CA -0.325 51.526 52.037 -0.311 0.000 0.729 115 A CB 0.652 19.484 19.000 -0.280 0.000 1.194 115 A HN 1.139 nan 8.150 nan 0.000 0.442 116 V N 0.611 120.461 119.914 -0.107 0.000 3.007 116 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 116 V C -0.962 175.291 176.094 0.264 0.000 1.120 116 V CA -0.898 61.435 62.300 0.054 0.000 0.980 116 V CB 1.550 33.458 31.823 0.141 0.000 1.033 116 V HN 1.215 nan 8.190 nan 0.000 0.429 117 Q N 1.287 121.232 119.800 0.241 0.000 2.433 117 Q HA 0.756 5.096 4.340 -0.000 0.000 0.279 117 Q C -1.035 174.879 176.000 -0.144 0.000 1.105 117 Q CA -0.786 55.109 55.803 0.152 0.000 0.815 117 Q CB 2.498 31.255 28.738 0.031 0.000 1.403 117 Q HN 0.895 nan 8.270 nan 0.000 0.435 118 K N 0.863 120.934 120.400 -0.548 0.000 2.637 118 K HA 0.535 4.855 4.320 -0.000 0.000 0.248 118 K C 0.104 176.411 176.600 -0.489 0.000 0.971 118 K CA 0.217 56.019 56.287 -0.808 0.000 0.858 118 K CB 0.774 32.197 32.500 -1.795 0.000 1.170 118 K HN 0.998 nan 8.250 nan 0.000 0.443 119 G N 4.940 113.559 108.800 -0.302 0.000 2.596 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 119 G C -1.679 173.132 174.900 -0.149 0.000 1.240 119 G CA 0.155 45.140 45.100 -0.192 0.000 0.985 119 G HN 0.560 nan 8.290 nan 0.000 0.555 120 P HA 0.307 nan 4.420 nan 0.000 0.257 120 P C 0.175 177.414 177.300 -0.101 0.000 1.281 120 P CA 0.310 63.363 63.100 -0.078 0.000 0.826 120 P CB 0.209 31.880 31.700 -0.048 0.000 1.237 121 V N 0.840 120.655 119.914 -0.165 0.000 2.427 121 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 121 V C 0.443 176.527 176.094 -0.016 0.000 1.034 121 V CA -0.767 61.416 62.300 -0.194 0.000 0.893 121 V CB 1.287 32.956 31.823 -0.257 0.000 0.982 121 V HN 0.116 nan 8.190 nan 0.000 0.452 122 A N 4.508 127.345 122.820 0.027 0.000 2.365 122 A HA 0.898 5.218 4.320 -0.000 0.000 0.318 122 A C -1.040 176.593 177.584 0.082 0.000 1.091 122 A CA -0.582 51.527 52.037 0.120 0.000 0.763 122 A CB 1.900 20.958 19.000 0.098 0.000 1.248 122 A HN 0.648 nan 8.150 nan 0.000 0.442 123 V N 2.434 122.391 119.914 0.071 0.000 2.483 123 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 123 V C -0.694 175.342 176.094 -0.098 0.000 1.027 123 V CA -0.442 61.823 62.300 -0.058 0.000 0.855 123 V CB 1.504 33.206 31.823 -0.202 0.000 0.995 123 V HN 0.699 nan 8.190 nan 0.000 0.424 124 V N 5.388 125.201 119.914 -0.169 0.000 2.588 124 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 124 V C -0.539 175.316 176.094 -0.399 0.000 1.042 124 V CA -0.646 61.416 62.300 -0.397 0.000 0.877 124 V CB 2.234 33.650 31.823 -0.679 0.000 0.996 124 V HN 0.573 nan 8.190 nan 0.000 0.425 125 V N 3.391 123.062 119.914 -0.405 0.000 2.577 125 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 125 V C -1.039 174.891 176.094 -0.274 0.000 1.042 125 V CA -0.589 61.596 62.300 -0.192 0.000 0.872 125 V CB 2.236 34.025 31.823 -0.057 0.000 0.998 125 V HN 0.810 nan 8.190 nan 0.000 0.423 126 W N 2.230 123.515 121.300 -0.024 0.000 2.606 126 W HA 0.702 5.362 4.660 0.001 0.000 0.332 126 W C 0.233 176.716 176.519 -0.060 0.000 1.052 126 W CA -0.485 56.829 57.345 -0.052 0.000 1.223 126 W CB 2.224 31.640 29.460 -0.075 0.000 1.383 126 W HN 0.548 nan 8.180 nan 0.000 0.524 127 S N 1.439 117.226 115.700 0.145 0.000 2.568 127 S HA 0.183 4.653 4.470 -0.000 0.000 0.293 127 S C 0.687 175.301 174.600 0.023 0.000 1.089 127 S CA -0.644 57.580 58.200 0.041 0.000 0.945 127 S CB 0.947 64.135 63.200 -0.020 0.000 1.077 127 S HN 0.493 nan 8.310 nan 0.000 0.485 128 N N 2.748 121.435 118.700 -0.021 0.000 2.461 128 N HA 0.012 4.751 4.740 -0.000 0.000 0.188 128 N C -0.063 175.430 175.510 -0.029 0.000 1.134 128 N CA 0.274 53.305 53.050 -0.031 0.000 0.878 128 N CB -0.087 38.361 38.487 -0.066 0.000 0.972 128 N HN 0.481 nan 8.380 nan 0.000 0.456 129 Q N 0.356 120.135 119.800 -0.034 0.000 2.212 129 Q HA 0.221 4.561 4.340 -0.000 0.000 0.238 129 Q C 0.574 176.556 176.000 -0.029 0.000 0.955 129 Q CA -0.274 55.506 55.803 -0.037 0.000 0.906 129 Q CB 1.049 29.752 28.738 -0.059 0.000 1.215 129 Q HN 0.354 nan 8.270 nan 0.000 0.478 130 Q N 0.169 119.952 119.800 -0.027 0.000 2.424 130 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 130 Q C -0.353 175.616 176.000 -0.052 0.000 0.933 130 Q CA 0.434 56.221 55.803 -0.026 0.000 0.929 130 Q CB 0.484 29.218 28.738 -0.008 0.000 1.037 130 Q HN 0.399 nan 8.270 nan 0.000 0.511 131 Q N 0.191 119.957 119.800 -0.056 0.000 2.360 131 Q HA 0.082 4.422 4.340 -0.000 0.000 0.254 131 Q C 0.747 176.704 176.000 -0.072 0.000 0.975 131 Q CA -0.139 55.626 55.803 -0.064 0.000 0.912 131 Q CB 1.439 30.138 28.738 -0.065 0.000 1.212 131 Q HN 0.144 nan 8.270 nan 0.000 0.452 132 S N 2.344 118.001 115.700 -0.071 0.000 2.447 132 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 132 S C 1.531 176.099 174.600 -0.053 0.000 1.006 132 S CA 0.477 58.647 58.200 -0.050 0.000 0.957 132 S CB -0.102 63.076 63.200 -0.037 0.000 0.773 132 S HN 0.574 nan 8.310 nan 0.000 0.507 133 L N 1.766 122.948 121.223 -0.068 0.000 2.079 133 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 133 L C 2.224 179.013 176.870 -0.134 0.000 1.081 133 L CA 1.671 56.454 54.840 -0.094 0.000 0.752 133 L CB -0.805 41.208 42.059 -0.077 0.000 0.896 133 L HN 0.240 nan 8.230 nan 0.000 0.433 134 K N -0.763 119.559 120.400 -0.129 0.000 2.026 134 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 134 K C 2.094 178.593 176.600 -0.168 0.000 1.048 134 K CA 1.455 57.645 56.287 -0.162 0.000 0.929 134 K CB -0.430 31.977 32.500 -0.155 0.000 0.713 134 K HN 0.466 nan 8.250 nan 0.000 0.439 135 A N 1.477 124.216 122.820 -0.135 0.000 1.902 135 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 135 A C 2.090 179.513 177.584 -0.268 0.000 1.181 135 A CA 1.751 53.714 52.037 -0.124 0.000 0.623 135 A CB -0.483 18.489 19.000 -0.046 0.000 0.818 135 A HN 0.437 nan 8.150 nan 0.000 0.443 136 E N -0.300 119.648 120.200 -0.419 0.000 2.077 136 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 136 E C 0.679 176.945 176.600 -0.557 0.000 0.989 136 E CA 0.318 56.155 56.400 -0.938 0.000 0.800 136 E CB -0.211 29.096 29.700 -0.656 0.000 0.746 136 E HN 0.613 nan 8.360 nan 0.000 0.452 140 K N 0.317 120.549 120.400 -0.280 0.000 2.057 140 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 140 K C 1.834 178.316 176.600 -0.196 0.000 1.049 140 K CA 1.715 57.852 56.287 -0.250 0.000 0.931 140 K CB -0.016 32.359 32.500 -0.210 0.000 0.714 140 K HN 0.460 nan 8.250 nan 0.000 0.440 141 E N 1.188 121.295 120.200 -0.154 0.000 2.051 141 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 141 E C 1.776 178.280 176.600 -0.159 0.000 0.991 141 E CA 1.572 57.838 56.400 -0.225 0.000 0.799 141 E CB -0.222 29.221 29.700 -0.430 0.000 0.748 141 E HN 0.262 nan 8.360 nan 0.000 0.449 142 A N 0.689 123.468 122.820 -0.067 0.000 1.865 142 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 142 A C 2.436 179.924 177.584 -0.161 0.000 1.191 142 A CA 1.743 53.784 52.037 0.007 0.000 0.623 142 A CB -0.892 18.163 19.000 0.091 0.000 0.826 142 A HN 0.355 nan 8.150 nan 0.000 0.444 143 I N -0.211 120.213 120.570 -0.242 0.000 2.151 143 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 143 I C 3.005 179.031 176.117 -0.152 0.000 1.080 143 I CA 1.214 62.345 61.300 -0.281 0.000 1.339 143 I CB -0.395 37.288 38.000 -0.528 0.000 1.039 143 I HN 0.387 nan 8.210 nan 0.000 0.409 144 A N 0.670 123.404 122.820 -0.143 0.000 1.865 144 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 144 A C 2.389 179.927 177.584 -0.076 0.000 1.191 144 A CA 1.481 53.460 52.037 -0.096 0.000 0.623 144 A CB -0.507 18.423 19.000 -0.116 0.000 0.826 144 A HN 0.249 nan 8.150 nan 0.000 0.444 145 R N -0.544 119.905 120.500 -0.084 0.000 2.096 145 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 145 R C 1.865 178.150 176.300 -0.026 0.000 1.127 145 R CA 1.146 57.221 56.100 -0.042 0.000 0.968 145 R CB -0.782 29.520 30.300 0.003 0.000 0.861 145 R HN 0.590 nan 8.270 nan 0.000 0.440 146 L N -0.460 120.719 121.223 -0.073 0.000 2.492 146 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 146 L C 1.000 177.857 176.870 -0.021 0.000 1.132 146 L CA 0.525 55.318 54.840 -0.079 0.000 0.850 146 L CB -0.127 41.816 42.059 -0.193 0.000 0.966 146 L HN 0.341 nan 8.230 nan 0.000 0.454 147 G N 0.856 109.650 108.800 -0.010 0.000 2.246 147 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 147 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 147 G C 0.133 175.072 174.900 0.065 0.000 1.055 147 G CA 0.079 45.192 45.100 0.022 0.000 0.851 147 G HN 0.224 nan 8.290 nan 0.000 0.500 148 L N 0.000 121.282 121.223 0.099 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.970 54.840 0.217 0.000 0.813 148 L CB 0.000 42.229 42.059 0.284 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502