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 3gtt_1_C DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 M N 1.027 120.652 119.600 0.042 0.000 2.233 2 M HA 0.432 4.912 4.480 -0.000 0.000 0.350 2 M C 0.206 176.546 176.300 0.068 0.000 1.176 2 M CA 0.804 56.132 55.300 0.046 0.000 1.150 2 M CB 1.021 33.645 32.600 0.041 0.000 1.530 2 M HN 0.453 nan 8.290 nan 0.000 0.459 3 K N 1.239 121.682 120.400 0.071 0.000 2.435 3 K HA 0.902 5.222 4.320 -0.000 0.000 0.251 3 K C -1.405 175.259 176.600 0.106 0.000 0.954 3 K CA -0.766 55.587 56.287 0.110 0.000 0.820 3 K CB 2.460 35.025 32.500 0.109 0.000 1.292 3 K HN 0.722 nan 8.250 nan 0.000 0.436 4 A N 0.727 123.654 122.820 0.178 0.000 2.583 4 A HA 0.880 5.200 4.320 -0.000 0.000 0.289 4 A C -1.716 176.048 177.584 0.299 0.000 1.151 4 A CA -0.741 51.374 52.037 0.130 0.000 0.695 4 A CB 1.939 20.885 19.000 -0.090 0.000 1.290 4 A HN 0.426 nan 8.150 nan 0.000 0.419 5 V N -1.205 118.828 119.914 0.199 0.000 3.120 5 V HA 0.677 4.796 4.120 -0.000 0.000 0.303 5 V C -1.682 174.495 176.094 0.137 0.000 1.238 5 V CA -0.168 62.221 62.300 0.148 0.000 1.008 5 V CB 1.752 33.569 31.823 -0.009 0.000 1.064 5 V HN 1.893 nan 8.190 nan 0.000 0.434 6 C N 5.268 124.646 119.300 0.130 0.000 2.607 6 C HA 0.754 5.214 4.460 -0.000 0.000 0.350 6 C C -1.035 173.977 174.990 0.037 0.000 1.101 6 C CA -0.291 58.799 59.018 0.121 0.000 1.282 6 C CB 0.712 28.625 27.740 0.288 0.000 1.825 6 C HN 0.860 nan 8.230 nan 0.000 0.460 7 V N 7.575 127.497 119.914 0.014 0.000 2.333 7 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 7 V C 0.001 176.102 176.094 0.011 0.000 1.028 7 V CA -0.191 62.110 62.300 0.001 0.000 0.851 7 V CB 1.185 33.004 31.823 -0.006 0.000 1.000 7 V HN 0.740 nan 8.190 nan 0.000 0.456 8 L N 6.329 127.562 121.223 0.017 0.000 2.276 8 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 8 L C 0.177 177.046 176.870 -0.001 0.000 1.061 8 L CA -0.056 54.793 54.840 0.016 0.000 0.807 8 L CB 0.697 42.779 42.059 0.038 0.000 1.177 8 L HN 0.553 nan 8.230 nan 0.000 0.429 9 K N 1.735 122.130 120.400 -0.009 0.000 2.482 9 K HA 0.861 5.181 4.320 -0.000 0.000 0.257 9 K C -0.292 176.296 176.600 -0.021 0.000 0.969 9 K CA -0.825 55.454 56.287 -0.014 0.000 0.842 9 K CB 2.676 35.169 32.500 -0.012 0.000 1.359 9 K HN 0.689 nan 8.250 nan 0.000 0.441 10 G N -0.125 108.662 108.800 -0.022 0.000 2.753 10 G HA2 0.135 4.095 3.960 -0.000 0.000 0.303 10 G HA3 0.135 4.095 3.960 -0.000 0.000 0.303 10 G C -0.764 174.125 174.900 -0.018 0.000 1.242 10 G CA -0.381 44.704 45.100 -0.024 0.000 0.810 10 G HN 0.479 nan 8.290 nan 0.000 0.515 11 D N -0.289 120.101 120.400 -0.016 0.000 2.348 11 D HA 0.207 4.846 4.640 -0.000 0.000 0.211 11 D C 1.427 177.722 176.300 -0.008 0.000 0.998 11 D CA 1.056 55.049 54.000 -0.010 0.000 0.873 11 D CB 0.618 41.413 40.800 -0.008 0.000 0.925 11 D HN 0.448 nan 8.370 nan 0.000 0.524 12 G N 0.576 109.370 108.800 -0.010 0.000 3.039 12 G HA2 0.343 4.303 3.960 -0.000 0.000 0.159 12 G HA3 0.343 4.303 3.960 -0.000 0.000 0.159 12 G C -1.622 173.271 174.900 -0.012 0.000 1.284 12 G CA -0.482 44.613 45.100 -0.008 0.000 0.996 12 G HN -0.071 nan 8.290 nan 0.000 0.592 13 P HA 0.175 nan 4.420 nan 0.000 0.235 13 P C 0.237 177.522 177.300 -0.026 0.000 1.177 13 P CA -0.003 63.087 63.100 -0.017 0.000 0.785 13 P CB 0.158 31.849 31.700 -0.015 0.000 0.885 14 V N 2.775 122.669 119.914 -0.033 0.000 2.479 14 V HA 0.146 4.265 4.120 -0.000 0.000 0.281 14 V C 0.481 176.554 176.094 -0.035 0.000 1.031 14 V CA 0.190 62.462 62.300 -0.047 0.000 1.038 14 V CB -0.407 31.378 31.823 -0.063 0.000 0.981 14 V HN 0.280 nan 8.190 nan 0.000 0.478 15 Q N 3.967 123.747 119.800 -0.034 0.000 2.462 15 Q HA 0.875 5.215 4.340 -0.000 0.000 0.285 15 Q C -0.527 175.459 176.000 -0.023 0.000 1.035 15 Q CA -0.849 54.940 55.803 -0.022 0.000 0.799 15 Q CB 2.836 31.564 28.738 -0.016 0.000 1.452 15 Q HN 0.789 nan 8.270 nan 0.000 0.404 16 G N 0.227 109.020 108.800 -0.012 0.000 2.523 16 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 16 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 16 G C -1.562 173.334 174.900 -0.007 0.000 1.450 16 G CA -0.564 44.528 45.100 -0.013 0.000 0.790 16 G HN 0.510 nan 8.290 nan 0.000 0.496 17 T N 1.186 115.731 114.554 -0.015 0.000 2.824 17 T HA 0.620 4.969 4.350 -0.000 0.000 0.282 17 T C -0.434 174.218 174.700 -0.080 0.000 0.993 17 T CA -0.415 61.654 62.100 -0.053 0.000 0.967 17 T CB 1.241 70.083 68.868 -0.044 0.000 0.960 17 T HN 0.399 nan 8.240 nan 0.000 0.441 18 I N 3.296 123.789 120.570 -0.128 0.000 2.436 18 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 18 I C -0.324 175.581 176.117 -0.353 0.000 1.010 18 I CA -0.736 60.455 61.300 -0.183 0.000 1.098 18 I CB 1.513 39.454 38.000 -0.099 0.000 1.266 18 I HN 0.693 nan 8.210 nan 0.000 0.434 19 H N 5.715 124.659 119.070 -0.210 0.000 2.458 19 H HA 0.586 5.141 4.556 -0.000 0.000 0.330 19 H C -1.003 174.165 175.328 -0.266 0.000 1.111 19 H CA -0.096 55.895 56.048 -0.095 0.000 1.245 19 H CB 1.329 31.076 29.762 -0.024 0.000 1.456 19 H HN 0.258 nan 8.280 nan 0.000 0.488 20 F N 0.776 120.810 119.950 0.140 0.000 2.508 20 F HA 0.396 4.923 4.527 -0.000 0.000 0.325 20 F C 0.158 176.012 175.800 0.089 0.000 1.090 20 F CA -0.818 57.241 58.000 0.099 0.000 0.945 20 F CB 1.799 40.836 39.000 0.063 0.000 1.156 20 F HN 0.487 nan 8.300 nan 0.000 0.463 21 E N 2.176 122.513 120.200 0.230 0.000 2.278 21 E HA 0.321 4.670 4.350 -0.000 0.000 0.272 21 E C -1.781 174.892 176.600 0.122 0.000 0.890 21 E CA -0.669 55.820 56.400 0.149 0.000 0.770 21 E CB 1.858 31.617 29.700 0.099 0.000 1.212 21 E HN 0.731 nan 8.360 nan 0.000 0.415 22 Q N 4.211 124.072 119.800 0.101 0.000 2.292 22 Q HA 0.285 4.625 4.340 -0.000 0.000 0.270 22 Q C 0.048 176.083 176.000 0.058 0.000 1.024 22 Q CA -0.513 55.339 55.803 0.080 0.000 0.768 22 Q CB 1.466 30.253 28.738 0.082 0.000 1.250 22 Q HN 0.551 nan 8.270 nan 0.000 0.447 23 K N 1.185 121.614 120.400 0.048 0.000 2.097 23 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 23 K C 0.038 176.657 176.600 0.032 0.000 1.050 23 K CA 1.260 57.569 56.287 0.037 0.000 0.938 23 K CB 0.311 32.830 32.500 0.031 0.000 0.718 23 K HN 0.601 nan 8.250 nan 0.000 0.442 24 A N -1.368 121.472 122.820 0.033 0.000 2.586 24 A HA 0.311 4.631 4.320 -0.000 0.000 0.290 24 A C 0.638 178.239 177.584 0.028 0.000 1.086 24 A CA -0.571 51.482 52.037 0.027 0.000 0.665 24 A CB 0.869 19.882 19.000 0.021 0.000 1.279 24 A HN -0.042 nan 8.150 nan 0.000 0.423 25 S N -0.364 115.349 115.700 0.022 0.000 2.409 25 S HA -0.182 4.287 4.470 -0.000 0.000 0.237 25 S C 1.496 176.109 174.600 0.020 0.000 1.060 25 S CA 2.539 60.750 58.200 0.019 0.000 1.052 25 S CB -0.141 63.066 63.200 0.012 0.000 0.871 25 S HN 1.509 nan 8.310 nan 0.000 0.465 26 G N -0.296 108.515 108.800 0.019 0.000 3.377 26 G HA2 0.293 4.253 3.960 -0.000 0.000 0.257 26 G HA3 0.293 4.253 3.960 -0.000 0.000 0.257 26 G C 0.011 174.928 174.900 0.029 0.000 1.038 26 G CA -0.286 44.825 45.100 0.018 0.000 0.809 26 G HN 0.268 nan 8.290 nan 0.000 0.526 27 E N 1.183 121.404 120.200 0.034 0.000 2.392 27 E HA 0.347 4.697 4.350 -0.000 0.000 0.256 27 E C -2.119 174.513 176.600 0.053 0.000 1.145 27 E CA -1.689 54.735 56.400 0.039 0.000 0.929 27 E CB 0.721 30.444 29.700 0.038 0.000 0.998 27 E HN 0.017 nan 8.360 nan 0.000 0.442 28 P HA 0.047 nan 4.420 nan 0.000 0.272 28 P C -1.101 176.248 177.300 0.081 0.000 1.230 28 P CA -0.153 62.987 63.100 0.067 0.000 0.788 28 P CB 0.580 32.313 31.700 0.056 0.000 0.949 29 V N 2.775 122.751 119.914 0.103 0.000 2.394 29 V HA 0.204 4.324 4.120 -0.000 0.000 0.282 29 V C 0.132 176.298 176.094 0.121 0.000 1.031 29 V CA -0.569 61.810 62.300 0.132 0.000 0.881 29 V CB 1.654 33.587 31.823 0.183 0.000 0.982 29 V HN 0.203 nan 8.190 nan 0.000 0.451 30 V N 6.704 126.680 119.914 0.102 0.000 2.383 30 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 30 V C 0.044 176.159 176.094 0.035 0.000 1.036 30 V CA -0.416 61.922 62.300 0.065 0.000 0.889 30 V CB 1.167 33.016 31.823 0.045 0.000 0.985 30 V HN 0.628 nan 8.190 nan 0.000 0.459 31 L N 4.609 125.824 121.223 -0.014 0.000 2.343 31 L HA 0.877 5.217 4.340 -0.000 0.000 0.275 31 L C 0.229 177.041 176.870 -0.098 0.000 1.056 31 L CA -0.212 54.534 54.840 -0.156 0.000 0.804 31 L CB 1.620 43.541 42.059 -0.229 0.000 1.203 31 L HN 0.756 nan 8.230 nan 0.000 0.440 32 S N 0.152 115.787 115.700 -0.108 0.000 2.607 32 S HA 1.008 5.478 4.470 -0.000 0.000 0.273 32 S C -0.364 174.222 174.600 -0.022 0.000 1.148 32 S CA -0.156 58.012 58.200 -0.053 0.000 0.833 32 S CB 2.429 65.613 63.200 -0.026 0.000 1.130 32 S HN 1.272 nan 8.310 nan 0.000 0.470 33 G N -0.000 108.790 108.800 -0.015 0.000 2.340 33 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 33 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 33 G C -2.154 172.722 174.900 -0.040 0.000 1.312 33 G CA -0.481 44.630 45.100 0.019 0.000 0.942 33 G HN 0.931 nan 8.290 nan 0.000 0.495 34 Q N -0.738 119.040 119.800 -0.037 0.000 2.309 34 Q HA 0.672 5.012 4.340 -0.000 0.000 0.273 34 Q C -1.568 174.393 176.000 -0.065 0.000 1.040 34 Q CA -0.796 54.971 55.803 -0.059 0.000 0.834 34 Q CB 2.076 30.794 28.738 -0.033 0.000 1.345 34 Q HN 0.636 nan 8.270 nan 0.000 0.414 35 I N 2.371 122.884 120.570 -0.094 0.000 2.509 35 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 35 I C -0.006 176.061 176.117 -0.084 0.000 1.020 35 I CA -0.627 60.620 61.300 -0.088 0.000 1.088 35 I CB 2.195 40.121 38.000 -0.123 0.000 1.267 35 I HN 0.687 nan 8.210 nan 0.000 0.430 36 T N 0.416 114.931 114.554 -0.066 0.000 2.926 36 T HA 0.709 5.059 4.350 -0.000 0.000 0.289 36 T C 0.706 175.367 174.700 -0.064 0.000 1.054 36 T CA -0.092 61.973 62.100 -0.059 0.000 1.015 36 T CB 1.794 70.639 68.868 -0.038 0.000 1.167 36 T HN 1.101 nan 8.240 nan 0.000 0.526 37 G N 0.166 108.933 108.800 -0.055 0.000 2.176 37 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 37 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 37 G C -0.052 174.807 174.900 -0.069 0.000 0.979 37 G CA 0.122 45.192 45.100 -0.050 0.000 0.641 37 G HN 0.872 nan 8.290 nan 0.000 0.530 38 L N 1.681 122.839 121.223 -0.108 0.000 2.439 38 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 38 L C 1.557 178.405 176.870 -0.036 0.000 1.153 38 L CA -0.045 54.687 54.840 -0.180 0.000 0.808 38 L CB 0.847 42.700 42.059 -0.342 0.000 1.126 38 L HN 0.360 nan 8.230 nan 0.000 0.460 39 T N -1.507 113.091 114.554 0.074 0.000 2.913 39 T HA 0.146 4.495 4.350 -0.000 0.000 0.297 39 T C -0.031 174.813 174.700 0.240 0.000 1.029 39 T CA -0.839 61.359 62.100 0.163 0.000 1.104 39 T CB 1.088 70.063 68.868 0.179 0.000 0.964 39 T HN 0.623 nan 8.240 nan 0.000 0.532 40 E N 0.965 121.238 120.200 0.122 0.000 2.481 40 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 40 E C 0.772 177.428 176.600 0.093 0.000 0.992 40 E CA 0.861 57.317 56.400 0.095 0.000 0.938 40 E CB -0.484 29.244 29.700 0.046 0.000 0.933 40 E HN 1.177 nan 8.360 nan 0.000 0.453 41 G N 2.665 111.512 108.800 0.078 0.000 2.422 41 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.607 41 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.607 41 G C -1.073 173.846 174.900 0.032 0.000 1.270 41 G CA -0.632 44.479 45.100 0.018 0.000 0.992 41 G HN 0.602 nan 8.290 nan 0.000 0.499 42 Q N 0.175 119.945 119.800 -0.051 0.000 2.293 42 Q HA 0.506 4.846 4.340 -0.000 0.000 0.251 42 Q C -0.461 175.437 176.000 -0.171 0.000 0.930 42 Q CA -0.135 55.651 55.803 -0.028 0.000 0.893 42 Q CB 0.843 29.572 28.738 -0.016 0.000 1.215 42 Q HN 0.554 nan 8.270 nan 0.000 0.425 43 H N 0.290 119.379 119.070 0.033 0.000 2.667 43 H HA 0.219 4.774 4.556 -0.000 0.000 0.353 43 H C -0.168 175.219 175.328 0.099 0.000 1.072 43 H CA -0.671 55.421 56.048 0.074 0.000 1.214 43 H CB 1.744 31.544 29.762 0.063 0.000 1.600 43 H HN 0.887 nan 8.280 nan 0.000 0.527 44 G N 1.725 110.662 108.800 0.229 0.000 2.391 44 G HA2 0.106 4.066 3.960 -0.000 0.000 0.234 44 G HA3 0.106 4.066 3.960 -0.000 0.000 0.234 44 G C -0.881 174.086 174.900 0.111 0.000 1.284 44 G CA 0.225 45.399 45.100 0.125 0.000 0.873 44 G HN 0.395 nan 8.290 nan 0.000 0.549 45 F N 2.845 122.493 119.950 -0.503 0.000 2.828 45 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 45 F C -0.448 175.098 175.800 -0.423 0.000 1.200 45 F CA -1.024 56.806 58.000 -0.284 0.000 1.062 45 F CB 0.984 39.919 39.000 -0.109 0.000 1.351 45 F HN 0.607 nan 8.300 nan 0.000 0.504 46 H N 2.516 121.503 119.070 -0.139 0.000 2.865 46 H HA 0.682 5.238 4.556 -0.000 0.000 0.372 46 H C -1.074 174.115 175.328 -0.231 0.000 1.173 46 H CA -1.356 54.538 56.048 -0.258 0.000 1.147 46 H CB 2.122 31.557 29.762 -0.544 0.000 1.805 46 H HN 0.187 nan 8.280 nan 0.000 0.553 47 V N 2.985 122.857 119.914 -0.070 0.000 2.385 47 V HA 0.102 4.221 4.120 -0.000 0.000 0.269 47 V C 0.313 176.391 176.094 -0.027 0.000 1.043 47 V CA -0.398 61.889 62.300 -0.021 0.000 0.906 47 V CB -0.117 31.710 31.823 0.007 0.000 0.995 47 V HN 0.715 nan 8.190 nan 0.000 0.467 48 H N 2.808 121.865 119.070 -0.022 0.000 2.495 48 H HA 0.226 4.781 4.556 -0.000 0.000 0.350 48 H C 0.709 175.984 175.328 -0.089 0.000 1.202 48 H CA -0.419 55.634 56.048 0.008 0.000 1.322 48 H CB 2.015 31.805 29.762 0.047 0.000 1.544 48 H HN 0.629 nan 8.280 nan 0.000 0.565 49 Q N 0.865 120.633 119.800 -0.054 0.000 2.079 49 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 49 Q C -0.471 175.252 176.000 -0.463 0.000 0.974 49 Q CA 1.423 57.009 55.803 -0.362 0.000 0.840 49 Q CB 0.331 28.677 28.738 -0.653 0.000 0.898 49 Q HN 0.408 nan 8.270 nan 0.000 0.430 50 Y N -1.492 118.808 120.300 0.001 0.000 2.409 50 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 50 Y C 0.677 176.549 175.900 -0.047 0.000 1.033 50 Y CA -1.113 56.966 58.100 -0.034 0.000 1.094 50 Y CB 1.726 40.179 38.460 -0.011 0.000 1.210 50 Y HN -0.045 nan 8.280 nan 0.000 0.456 51 G N 1.730 110.597 108.800 0.111 0.000 3.741 51 G HA2 0.059 4.019 3.960 -0.000 0.000 0.263 51 G HA3 0.059 4.019 3.960 -0.000 0.000 0.263 51 G C -0.669 174.248 174.900 0.028 0.000 1.175 51 G CA -0.155 44.962 45.100 0.028 0.000 1.642 51 G HN 0.489 nan 8.290 nan 0.000 0.644 52 D N 0.364 120.796 120.400 0.053 0.000 2.440 52 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 52 D C -0.124 176.180 176.300 0.006 0.000 1.084 52 D CA -0.494 53.515 54.000 0.016 0.000 0.843 52 D CB 0.820 41.622 40.800 0.003 0.000 1.097 52 D HN 0.211 nan 8.370 nan 0.000 0.531 53 N N 2.634 121.329 118.700 -0.009 0.000 2.338 53 N HA -0.038 4.702 4.740 -0.000 0.000 0.251 53 N C 0.934 176.434 175.510 -0.017 0.000 1.199 53 N CA -0.008 53.033 53.050 -0.015 0.000 0.879 53 N CB 0.582 39.059 38.487 -0.017 0.000 1.159 53 N HN 0.386 nan 8.380 nan 0.000 0.514 54 T N -2.435 112.108 114.554 -0.019 0.000 2.995 54 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 54 T C 1.146 175.836 174.700 -0.017 0.000 1.091 54 T CA 0.924 63.012 62.100 -0.020 0.000 1.128 54 T CB 0.129 68.981 68.868 -0.027 0.000 0.891 54 T HN 0.129 nan 8.240 nan 0.000 0.492 55 Q N 0.777 120.568 119.800 -0.015 0.000 2.233 55 Q HA 0.431 4.771 4.340 -0.000 0.000 0.340 55 Q C 0.886 176.877 176.000 -0.014 0.000 0.899 55 Q CA 0.069 55.865 55.803 -0.012 0.000 1.139 55 Q CB 0.000 28.733 28.738 -0.008 0.000 1.273 55 Q HN 0.682 nan 8.270 nan 0.000 0.431 56 G N 0.244 109.034 108.800 -0.017 0.000 2.556 56 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.283 56 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.283 56 G C 0.667 175.547 174.900 -0.034 0.000 1.177 56 G CA 0.172 45.258 45.100 -0.024 0.000 0.978 56 G HN 0.491 nan 8.290 nan 0.000 0.554 57 C N 0.819 120.090 119.300 -0.049 0.000 2.539 57 C HA 0.268 4.728 4.460 -0.000 0.000 0.268 57 C C 3.027 177.971 174.990 -0.076 0.000 1.395 57 C CA 1.538 60.505 59.018 -0.085 0.000 1.757 57 C CB -1.339 26.326 27.740 -0.125 0.000 1.851 57 C HN 0.802 nan 8.230 nan 0.000 0.545 58 T N 1.753 116.286 114.554 -0.034 0.000 2.821 58 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 58 T C 1.818 176.529 174.700 0.020 0.000 1.046 58 T CA 1.963 64.060 62.100 -0.005 0.000 1.139 58 T CB -0.307 68.564 68.868 0.006 0.000 0.871 58 T HN 0.715 nan 8.240 nan 0.000 0.454 59 S N 1.444 117.154 115.700 0.016 0.000 2.660 59 S HA 0.333 4.803 4.470 -0.000 0.000 0.223 59 S C 2.055 176.714 174.600 0.098 0.000 0.963 59 S CA 0.314 58.538 58.200 0.040 0.000 0.932 59 S CB -0.303 62.901 63.200 0.007 0.000 0.775 59 S HN 0.498 nan 8.310 nan 0.000 0.531 60 A N 1.453 124.318 122.820 0.074 0.000 2.168 60 A HA 0.494 4.813 4.320 -0.000 0.000 0.215 60 A C 1.613 179.331 177.584 0.224 0.000 1.152 60 A CA 0.663 52.767 52.037 0.112 0.000 0.716 60 A CB -1.132 17.844 19.000 -0.040 0.000 0.794 60 A HN 1.200 nan 8.150 nan 0.000 0.465 61 G N -1.107 107.837 108.800 0.240 0.000 2.553 61 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.242 61 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.242 61 G C -2.863 172.198 174.900 0.269 0.000 1.277 61 G CA -0.196 45.062 45.100 0.262 0.000 0.910 61 G HN 0.457 nan 8.290 nan 0.000 0.576 62 P HA 0.399 nan 4.420 nan 0.000 0.284 62 P C -0.172 177.145 177.300 0.029 0.000 1.292 62 P CA -0.702 62.448 63.100 0.083 0.000 0.800 62 P CB 0.245 31.895 31.700 -0.084 0.000 1.188 63 H N -0.739 118.109 119.070 -0.369 0.000 3.001 63 H HA -0.014 4.541 4.556 -0.000 0.000 0.334 63 H C -0.025 175.144 175.328 -0.265 0.000 1.034 63 H CA -0.550 55.239 56.048 -0.432 0.000 1.420 63 H CB -0.008 29.558 29.762 -0.328 0.000 1.405 63 H HN 0.304 nan 8.280 nan 0.000 0.593 64 F N 3.713 123.544 119.950 -0.200 0.000 2.571 64 F HA -0.051 4.476 4.527 -0.000 0.000 0.390 64 F C 0.184 175.850 175.800 -0.223 0.000 1.043 64 F CA -0.379 57.489 58.000 -0.220 0.000 1.164 64 F CB -0.221 38.669 39.000 -0.184 0.000 1.049 64 F HN 0.462 nan 8.300 nan 0.000 0.552 65 N N 7.926 126.312 118.700 -0.523 0.000 2.733 65 N HA 0.344 5.083 4.740 -0.000 0.000 0.271 65 N C -2.153 173.035 175.510 -0.537 0.000 1.720 65 N CA -1.712 51.015 53.050 -0.538 0.000 0.803 65 N CB 0.624 38.830 38.487 -0.468 0.000 1.208 65 N HN 0.183 nan 8.380 nan 0.000 0.498 66 P HA -0.083 nan 4.420 nan 0.000 0.216 66 P C 0.319 177.356 177.300 -0.439 0.000 1.150 66 P CA 1.357 64.073 63.100 -0.640 0.000 0.837 66 P CB 0.166 31.333 31.700 -0.888 0.000 0.786 67 H N -1.728 117.241 119.070 -0.168 0.000 2.517 67 H HA 0.303 4.859 4.556 -0.000 0.000 0.282 67 H C 0.271 175.568 175.328 -0.051 0.000 1.023 67 H CA -0.165 55.837 56.048 -0.077 0.000 1.169 67 H CB -0.414 29.315 29.762 -0.055 0.000 1.454 67 H HN -0.051 nan 8.280 nan 0.000 0.556 68 S N 1.132 116.830 115.700 -0.003 0.000 3.550 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.372 68 S C 0.584 175.219 174.600 0.059 0.000 0.966 68 S CA 0.659 58.865 58.200 0.010 0.000 1.229 68 S CB -1.003 62.203 63.200 0.011 0.000 0.917 68 S HN 0.520 nan 8.310 nan 0.000 0.496 69 K N 0.502 120.969 120.400 0.111 0.000 2.502 69 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 69 K C 0.350 177.035 176.600 0.141 0.000 1.043 69 K CA -0.937 55.410 56.287 0.100 0.000 0.999 69 K CB 0.799 33.337 32.500 0.065 0.000 1.343 69 K HN 0.115 nan 8.250 nan 0.000 0.513 70 K N 0.642 121.032 120.400 -0.017 0.000 2.185 70 K HA 0.181 4.501 4.320 -0.000 0.000 0.240 70 K C -0.559 175.742 176.600 -0.499 0.000 0.983 70 K CA -0.746 55.487 56.287 -0.090 0.000 0.873 70 K CB 1.084 33.554 32.500 -0.051 0.000 1.118 70 K HN 0.465 nan 8.250 nan 0.000 0.441 71 H N -0.346 118.338 119.070 -0.644 0.000 2.928 71 H HA 0.260 4.815 4.556 -0.000 0.000 0.338 71 H C -0.098 175.034 175.328 -0.327 0.000 1.047 71 H CA 1.043 56.676 56.048 -0.692 0.000 1.435 71 H CB 0.550 30.122 29.762 -0.316 0.000 1.428 71 H HN 0.689 nan 8.280 nan 0.000 0.590 72 G N 1.950 110.256 108.800 -0.824 0.000 2.788 72 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 72 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 72 G C -0.397 174.201 174.900 -0.504 0.000 1.392 72 G CA -0.563 44.231 45.100 -0.509 0.000 0.810 72 G HN 0.895 nan 8.290 nan 0.000 0.508 73 G N -0.957 107.704 108.800 -0.232 0.000 2.528 73 G HA2 0.512 4.472 3.960 -0.000 0.000 0.289 73 G HA3 0.512 4.472 3.960 -0.000 0.000 0.289 73 G C -1.314 173.537 174.900 -0.080 0.000 1.192 73 G CA -0.969 44.062 45.100 -0.116 0.000 0.921 73 G HN 0.303 nan 8.290 nan 0.000 0.512 74 P HA -0.093 nan 4.420 nan 0.000 0.217 74 P C 1.481 178.779 177.300 -0.003 0.000 1.148 74 P CA 1.867 64.969 63.100 0.004 0.000 0.828 74 P CB 0.268 31.990 31.700 0.036 0.000 0.783 75 A N -1.679 121.135 122.820 -0.010 0.000 2.307 75 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 75 A C 0.438 178.011 177.584 -0.020 0.000 1.228 75 A CA 0.170 52.203 52.037 -0.007 0.000 0.857 75 A CB -0.492 18.507 19.000 -0.002 0.000 0.897 75 A HN 0.043 nan 8.150 nan 0.000 0.495 76 D N -0.239 120.138 120.400 -0.038 0.000 2.229 76 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 76 D C 0.639 176.913 176.300 -0.043 0.000 1.027 76 D CA -0.426 53.545 54.000 -0.048 0.000 0.923 76 D CB 0.952 41.705 40.800 -0.078 0.000 1.174 76 D HN 0.114 nan 8.370 nan 0.000 0.443 77 E N 0.418 120.595 120.200 -0.038 0.000 2.046 77 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 77 E C 0.068 176.643 176.600 -0.042 0.000 0.982 77 E CA 0.759 57.140 56.400 -0.032 0.000 0.800 77 E CB 0.225 29.909 29.700 -0.028 0.000 0.756 77 E HN 0.379 nan 8.360 nan 0.000 0.449 78 E N 2.004 122.170 120.200 -0.057 0.000 1.944 78 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 78 E C 0.032 176.553 176.600 -0.131 0.000 1.195 78 E CA 0.136 56.490 56.400 -0.076 0.000 0.926 78 E CB 0.025 29.681 29.700 -0.073 0.000 1.051 78 E HN 0.209 nan 8.360 nan 0.000 0.404 79 R N 1.281 121.702 120.500 -0.132 0.000 2.680 79 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 79 R C -0.666 175.552 176.300 -0.137 0.000 1.026 79 R CA -0.820 55.154 56.100 -0.210 0.000 0.889 79 R CB 0.915 31.126 30.300 -0.149 0.000 1.241 79 R HN 0.282 nan 8.270 nan 0.000 0.463 80 H N 0.224 119.246 119.070 -0.080 0.000 2.679 80 H HA 0.066 4.622 4.556 -0.000 0.000 0.369 80 H C 1.110 176.346 175.328 -0.153 0.000 1.178 80 H CA -0.571 55.409 56.048 -0.113 0.000 1.419 80 H CB 1.383 31.121 29.762 -0.040 0.000 1.458 80 H HN 0.284 nan 8.280 nan 0.000 0.605 81 V N 2.000 121.807 119.914 -0.179 0.000 2.469 81 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 81 V C 2.243 178.320 176.094 -0.029 0.000 1.064 81 V CA 2.288 64.439 62.300 -0.249 0.000 1.066 81 V CB -0.681 30.743 31.823 -0.666 0.000 0.667 81 V HN 1.057 nan 8.190 nan 0.000 0.461 82 G N -0.772 108.052 108.800 0.040 0.000 2.920 82 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.208 82 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.208 82 G C 0.176 175.122 174.900 0.077 0.000 1.159 82 G CA -0.125 45.023 45.100 0.079 0.000 0.784 82 G HN 0.444 nan 8.290 nan 0.000 0.535 83 D N 0.972 121.437 120.400 0.108 0.000 2.498 83 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 83 D C 1.315 177.692 176.300 0.128 0.000 1.188 83 D CA 0.036 54.131 54.000 0.158 0.000 1.028 83 D CB 0.830 41.627 40.800 -0.005 0.000 1.087 83 D HN 0.169 nan 8.370 nan 0.000 0.510 84 L N 0.695 122.008 121.223 0.149 0.000 2.592 84 L HA 0.195 4.534 4.340 -0.000 0.000 0.227 84 L C 1.679 178.635 176.870 0.144 0.000 1.127 84 L CA -0.021 54.893 54.840 0.124 0.000 0.884 84 L CB -0.216 41.911 42.059 0.113 0.000 1.065 84 L HN 0.517 nan 8.230 nan 0.000 0.457 85 G N 0.722 109.609 108.800 0.144 0.000 2.596 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.258 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.258 85 G C -0.168 174.795 174.900 0.105 0.000 1.207 85 G CA -0.308 44.871 45.100 0.131 0.000 0.954 85 G HN 0.276 nan 8.290 nan 0.000 0.551 86 N N 0.047 118.806 118.700 0.100 0.000 2.265 86 N HA 0.631 5.371 4.740 -0.000 0.000 0.300 86 N C -0.295 175.235 175.510 0.033 0.000 1.148 86 N CA 0.269 53.367 53.050 0.081 0.000 0.772 86 N CB 2.609 41.133 38.487 0.063 0.000 1.434 86 N HN 1.312 nan 8.380 nan 0.000 0.481 87 V N -1.597 118.307 119.914 -0.018 0.000 2.919 87 V HA 0.753 4.873 4.120 -0.000 0.000 0.316 87 V C -0.176 175.902 176.094 -0.026 0.000 1.077 87 V CA -0.416 61.809 62.300 -0.124 0.000 0.977 87 V CB 1.736 33.322 31.823 -0.396 0.000 1.039 87 V HN 0.572 nan 8.190 nan 0.000 0.441 88 T N 3.006 117.537 114.554 -0.038 0.000 2.792 88 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 88 T C -0.047 174.658 174.700 0.008 0.000 0.990 88 T CA 0.081 62.189 62.100 0.013 0.000 0.960 88 T CB 1.311 70.179 68.868 0.001 0.000 0.939 88 T HN 1.360 nan 8.240 nan 0.000 0.439 89 A N 2.659 125.516 122.820 0.061 0.000 2.301 89 A HA 0.824 5.144 4.320 -0.000 0.000 0.312 89 A C 0.799 178.400 177.584 0.028 0.000 1.182 89 A CA -0.564 51.490 52.037 0.029 0.000 0.826 89 A CB 0.529 19.553 19.000 0.040 0.000 1.134 89 A HN 0.931 nan 8.150 nan 0.000 0.501 90 G N 0.371 109.174 108.800 0.006 0.000 2.535 90 G HA2 0.362 4.322 3.960 -0.000 0.000 0.282 90 G HA3 0.362 4.322 3.960 -0.000 0.000 0.282 90 G C 0.589 175.496 174.900 0.011 0.000 1.350 90 G CA -0.463 44.641 45.100 0.006 0.000 1.039 90 G HN 0.765 nan 8.290 nan 0.000 0.509 91 K N -0.683 119.722 120.400 0.008 0.000 2.152 91 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 91 K C 1.909 178.511 176.600 0.005 0.000 1.048 91 K CA 1.214 57.506 56.287 0.009 0.000 0.933 91 K CB -0.043 32.461 32.500 0.006 0.000 0.721 91 K HN 0.347 nan 8.250 nan 0.000 0.447 92 D N -0.014 120.385 120.400 -0.001 0.000 2.200 92 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 92 D C 1.461 177.756 176.300 -0.008 0.000 1.008 92 D CA 2.022 56.019 54.000 -0.006 0.000 0.872 92 D CB -0.287 40.506 40.800 -0.012 0.000 0.923 92 D HN 0.487 nan 8.370 nan 0.000 0.447 93 G N -1.479 107.318 108.800 -0.006 0.000 2.176 93 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 93 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 93 G C 0.260 175.138 174.900 -0.038 0.000 0.979 93 G CA 0.402 45.492 45.100 -0.016 0.000 0.641 93 G HN 0.378 nan 8.290 nan 0.000 0.530 94 V N 0.980 120.875 119.914 -0.032 0.000 2.439 94 V HA 0.754 4.874 4.120 -0.000 0.000 0.282 94 V C 0.572 176.635 176.094 -0.052 0.000 1.039 94 V CA 0.004 62.278 62.300 -0.044 0.000 0.913 94 V CB 1.614 33.417 31.823 -0.034 0.000 0.983 94 V HN 1.196 nan 8.190 nan 0.000 0.460 95 A N 4.720 127.493 122.820 -0.077 0.000 2.293 95 A HA 0.561 4.880 4.320 -0.000 0.000 0.312 95 A C -0.126 177.394 177.584 -0.107 0.000 1.309 95 A CA -0.721 51.260 52.037 -0.094 0.000 0.839 95 A CB 0.158 19.079 19.000 -0.131 0.000 1.155 95 A HN 0.751 nan 8.150 nan 0.000 0.501 96 N N 1.745 120.395 118.700 -0.085 0.000 2.442 96 N HA 0.259 4.999 4.740 -0.000 0.000 0.265 96 N C -0.416 175.026 175.510 -0.113 0.000 1.138 96 N CA 0.115 53.115 53.050 -0.083 0.000 0.956 96 N CB 1.639 40.092 38.487 -0.056 0.000 1.067 96 N HN 0.331 nan 8.380 nan 0.000 0.474 97 V N 1.378 121.207 119.914 -0.141 0.000 2.481 97 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 97 V C 0.419 176.443 176.094 -0.117 0.000 1.042 97 V CA -0.380 61.806 62.300 -0.190 0.000 0.928 97 V CB 1.434 33.074 31.823 -0.304 0.000 0.986 97 V HN 0.684 nan 8.190 nan 0.000 0.462 98 S N 5.709 121.353 115.700 -0.094 0.000 2.706 98 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 98 S C -1.279 173.306 174.600 -0.025 0.000 1.163 98 S CA -0.403 57.766 58.200 -0.050 0.000 1.042 98 S CB 0.439 63.616 63.200 -0.038 0.000 1.079 98 S HN 0.559 nan 8.310 nan 0.000 0.474 99 I N 3.152 123.722 120.570 -0.000 0.000 2.692 99 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 99 I C -0.740 175.406 176.117 0.047 0.000 1.200 99 I CA -0.484 60.839 61.300 0.038 0.000 1.036 99 I CB 2.363 40.418 38.000 0.091 0.000 1.258 99 I HN 0.613 nan 8.210 nan 0.000 0.421 100 E N 5.435 125.665 120.200 0.051 0.000 2.199 100 E HA 0.323 4.673 4.350 -0.000 0.000 0.265 100 E C -1.831 174.810 176.600 0.069 0.000 0.882 100 E CA -0.532 55.903 56.400 0.058 0.000 0.759 100 E CB 1.812 31.538 29.700 0.043 0.000 1.148 100 E HN 0.519 nan 8.360 nan 0.000 0.412 101 D N 3.455 123.907 120.400 0.086 0.000 2.780 101 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 101 D C 0.335 176.690 176.300 0.092 0.000 1.135 101 D CA -0.443 53.610 54.000 0.090 0.000 0.859 101 D CB 1.284 42.148 40.800 0.108 0.000 1.530 101 D HN 0.458 nan 8.370 nan 0.000 0.493 102 R N 2.027 122.576 120.500 0.082 0.000 2.254 102 R HA 0.092 4.432 4.340 -0.000 0.000 0.195 102 R C 1.506 177.872 176.300 0.109 0.000 0.957 102 R CA 0.323 56.472 56.100 0.081 0.000 1.024 102 R CB 0.347 30.683 30.300 0.060 0.000 0.952 102 R HN 0.286 nan 8.270 nan 0.000 0.484 103 V N 2.159 122.148 119.914 0.125 0.000 2.575 103 V HA 0.040 4.159 4.120 -0.000 0.000 0.242 103 V C 1.564 177.805 176.094 0.246 0.000 1.045 103 V CA 0.528 62.938 62.300 0.185 0.000 1.065 103 V CB -0.184 31.709 31.823 0.117 0.000 0.717 103 V HN 0.176 nan 8.190 nan 0.000 0.467 104 I N -1.158 119.516 120.570 0.174 0.000 2.882 104 I HA 0.489 4.659 4.170 -0.000 0.000 0.286 104 I C 0.074 176.304 176.117 0.189 0.000 1.139 104 I CA 0.508 61.921 61.300 0.187 0.000 1.379 104 I CB 0.947 39.043 38.000 0.160 0.000 1.410 104 I HN 0.104 nan 8.210 nan 0.000 0.594 105 S N 3.237 119.045 115.700 0.179 0.000 2.564 105 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 105 S C 0.072 174.713 174.600 0.069 0.000 1.124 105 S CA -0.894 57.383 58.200 0.129 0.000 0.869 105 S CB 1.723 65.005 63.200 0.138 0.000 1.105 105 S HN 0.717 nan 8.310 nan 0.000 0.472 106 L N 2.644 123.895 121.223 0.046 0.000 2.607 106 L HA 0.239 4.579 4.340 -0.000 0.000 0.228 106 L C 1.285 178.156 176.870 0.002 0.000 1.123 106 L CA 0.335 55.175 54.840 -0.000 0.000 0.890 106 L CB 0.005 42.070 42.059 0.010 0.000 1.103 106 L HN 0.764 nan 8.230 nan 0.000 0.468 107 S N -2.546 113.169 115.700 0.025 0.000 2.917 107 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 107 S C 1.229 175.848 174.600 0.031 0.000 1.072 107 S CA 0.308 58.520 58.200 0.020 0.000 0.967 107 S CB 0.090 63.302 63.200 0.019 0.000 0.906 107 S HN 0.195 nan 8.310 nan 0.000 0.463 108 G N 1.435 110.264 108.800 0.049 0.000 2.467 108 G HA2 0.282 4.241 3.960 -0.000 0.000 0.243 108 G HA3 0.282 4.241 3.960 -0.000 0.000 0.243 108 G C 0.361 175.306 174.900 0.075 0.000 1.521 108 G CA 0.056 45.181 45.100 0.042 0.000 1.055 108 G HN 0.429 nan 8.290 nan 0.000 0.553 109 E N -1.077 119.175 120.200 0.087 0.000 2.474 109 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 109 E C 1.071 177.897 176.600 0.377 0.000 1.041 109 E CA 0.026 56.529 56.400 0.173 0.000 0.874 109 E CB 0.124 29.908 29.700 0.141 0.000 0.914 109 E HN 0.585 nan 8.360 nan 0.000 0.498 110 H N -0.519 118.649 119.070 0.163 0.000 2.524 110 H HA 0.183 4.739 4.556 -0.000 0.000 0.299 110 H C 0.113 175.581 175.328 0.232 0.000 1.074 110 H CA -0.592 55.608 56.048 0.254 0.000 1.115 110 H CB 0.644 30.498 29.762 0.155 0.000 1.522 110 H HN -0.094 nan 8.280 nan 0.000 0.543 111 S N 1.736 117.572 115.700 0.226 0.000 2.488 111 S HA 0.046 4.516 4.470 -0.000 0.000 0.278 111 S C 1.423 175.958 174.600 -0.108 0.000 1.259 111 S CA -0.612 57.617 58.200 0.048 0.000 1.061 111 S CB 0.050 63.252 63.200 0.004 0.000 0.910 111 S HN 0.551 nan 8.310 nan 0.000 0.491 112 I N 3.513 124.002 120.570 -0.135 0.000 3.883 112 I HA 0.344 4.513 4.170 -0.000 0.000 0.326 112 I C -0.067 175.875 176.117 -0.290 0.000 1.283 112 I CA -0.467 60.674 61.300 -0.265 0.000 1.161 112 I CB -0.019 37.862 38.000 -0.199 0.000 1.012 112 I HN 0.395 nan 8.210 nan 0.000 0.421 113 I N 3.816 124.250 120.570 -0.228 0.000 2.683 113 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 113 I C 1.515 177.526 176.117 -0.177 0.000 1.175 113 I CA 1.318 62.497 61.300 -0.202 0.000 1.429 113 I CB -0.341 37.578 38.000 -0.135 0.000 1.371 113 I HN 0.607 nan 8.210 nan 0.000 0.569 114 G N 6.004 114.709 108.800 -0.159 0.000 2.176 114 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.253 114 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.253 114 G C 0.555 175.378 174.900 -0.128 0.000 0.979 114 G CA -0.183 44.846 45.100 -0.118 0.000 0.641 114 G HN 0.589 nan 8.290 nan 0.000 0.530 115 R N -0.577 119.812 120.500 -0.184 0.000 2.843 115 R HA 0.720 5.060 4.340 -0.000 0.000 0.232 115 R C -0.472 175.756 176.300 -0.121 0.000 1.305 115 R CA -0.315 55.676 56.100 -0.182 0.000 1.096 115 R CB 0.758 30.862 30.300 -0.327 0.000 1.455 115 R HN 0.115 nan 8.270 nan 0.000 0.520 116 T N 1.602 116.113 114.554 -0.071 0.000 2.797 116 T HA 0.358 4.707 4.350 -0.000 0.000 0.279 116 T C -0.360 174.339 174.700 -0.002 0.000 0.991 116 T CA -0.615 61.469 62.100 -0.027 0.000 0.979 116 T CB 1.068 69.933 68.868 -0.005 0.000 0.943 116 T HN 0.133 nan 8.240 nan 0.000 0.444 117 M N 4.000 123.593 119.600 -0.011 0.000 2.144 117 M HA 0.425 4.905 4.480 -0.000 0.000 0.356 117 M C -0.157 176.129 176.300 -0.022 0.000 1.217 117 M CA -0.764 54.515 55.300 -0.034 0.000 1.087 117 M CB 0.881 33.484 32.600 0.005 0.000 1.609 117 M HN 0.535 nan 8.290 nan 0.000 0.467 118 V N 3.924 123.835 119.914 -0.006 0.000 2.680 118 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 118 V C -1.261 174.833 176.094 0.000 0.000 1.052 118 V CA -0.813 61.443 62.300 -0.074 0.000 0.908 118 V CB 2.176 33.817 31.823 -0.303 0.000 1.001 118 V HN 0.615 nan 8.190 nan 0.000 0.431 119 V N 5.792 125.721 119.914 0.025 0.000 2.472 119 V HA 0.629 4.749 4.120 -0.000 0.000 0.290 119 V C -0.292 175.806 176.094 0.006 0.000 1.037 119 V CA -0.169 62.229 62.300 0.164 0.000 0.908 119 V CB 1.202 33.135 31.823 0.182 0.000 0.985 119 V HN 1.089 nan 8.190 nan 0.000 0.454 120 H N 3.691 122.889 119.070 0.213 0.000 2.595 120 H HA 0.313 4.869 4.556 -0.000 0.000 0.346 120 H C 0.592 176.088 175.328 0.281 0.000 1.181 120 H CA -0.049 56.133 56.048 0.223 0.000 1.242 120 H CB 2.083 32.003 29.762 0.262 0.000 1.652 120 H HN 0.840 nan 8.280 nan 0.000 0.548 121 E N 1.319 121.731 120.200 0.353 0.000 2.077 121 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 121 E C -0.369 176.376 176.600 0.241 0.000 0.989 121 E CA 1.179 57.752 56.400 0.290 0.000 0.800 121 E CB 0.380 30.189 29.700 0.182 0.000 0.746 121 E HN 0.421 nan 8.360 nan 0.000 0.452 122 K N 0.029 120.523 120.400 0.157 0.000 2.313 122 K HA 0.216 4.536 4.320 -0.000 0.000 0.235 122 K C -0.594 176.000 176.600 -0.009 0.000 1.035 122 K CA -0.743 55.548 56.287 0.007 0.000 0.868 122 K CB 1.296 33.815 32.500 0.032 0.000 1.232 122 K HN -0.072 nan 8.250 nan 0.000 0.459 123 Q N 1.502 121.266 119.800 -0.059 0.000 2.332 123 Q HA -0.015 4.324 4.340 -0.000 0.000 0.263 123 Q C -0.842 175.190 176.000 0.054 0.000 0.979 123 Q CA -0.186 55.607 55.803 -0.016 0.000 0.885 123 Q CB 0.826 29.542 28.738 -0.037 0.000 1.218 123 Q HN 0.413 nan 8.270 nan 0.000 0.405 124 D N 2.796 123.262 120.400 0.109 0.000 2.348 124 D HA -0.031 4.609 4.640 -0.000 0.000 0.253 124 D C -0.103 176.287 176.300 0.150 0.000 1.161 124 D CA -0.290 53.818 54.000 0.181 0.000 0.876 124 D CB 0.986 41.979 40.800 0.322 0.000 1.160 124 D HN 0.658 nan 8.370 nan 0.000 0.459 125 D N 3.753 124.233 120.400 0.134 0.000 2.319 125 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 125 D C 1.097 177.465 176.300 0.114 0.000 1.094 125 D CA -0.182 53.875 54.000 0.096 0.000 0.856 125 D CB -0.641 40.194 40.800 0.059 0.000 0.915 125 D HN 0.559 nan 8.370 nan 0.000 0.517 126 L N -1.133 120.202 121.223 0.188 0.000 4.001 126 L HA -0.233 4.107 4.340 -0.000 0.000 0.413 126 L C 1.228 178.115 176.870 0.028 0.000 1.185 126 L CA 0.269 55.155 54.840 0.076 0.000 0.963 126 L CB -2.282 39.788 42.059 0.018 0.000 1.976 126 L HN 0.438 nan 8.230 nan 0.000 0.939 127 G N -0.150 108.767 108.800 0.194 0.000 2.147 127 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.244 127 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.244 127 G C 0.388 175.314 174.900 0.042 0.000 1.005 127 G CA 0.623 45.803 45.100 0.135 0.000 0.713 127 G HN 0.559 nan 8.290 nan 0.000 0.515 128 K N -0.235 120.189 120.400 0.040 0.000 2.758 128 K HA 0.418 4.738 4.320 -0.000 0.000 0.208 128 K C 1.764 178.375 176.600 0.018 0.000 1.091 128 K CA 0.189 56.487 56.287 0.018 0.000 1.059 128 K CB 0.868 33.374 32.500 0.010 0.000 0.801 128 K HN 0.245 nan 8.250 nan 0.000 0.470 129 G N 0.059 108.872 108.800 0.021 0.000 2.939 129 G HA2 0.130 4.090 3.960 -0.000 0.000 0.210 129 G HA3 0.130 4.090 3.960 -0.000 0.000 0.210 129 G C 1.045 175.948 174.900 0.006 0.000 1.160 129 G CA 0.335 45.443 45.100 0.013 0.000 0.770 129 G HN 0.425 nan 8.290 nan 0.000 0.543 130 G N 0.240 109.042 108.800 0.004 0.000 2.184 130 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 130 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 130 G C 0.370 175.269 174.900 -0.002 0.000 0.975 130 G CA 0.670 45.771 45.100 0.001 0.000 0.642 130 G HN 0.993 nan 8.290 nan 0.000 0.536 131 N N -0.656 118.042 118.700 -0.003 0.000 2.619 131 N HA 0.468 5.208 4.740 -0.000 0.000 0.294 131 N C 0.762 176.265 175.510 -0.011 0.000 1.279 131 N CA -0.408 52.638 53.050 -0.007 0.000 0.867 131 N CB 0.651 39.133 38.487 -0.008 0.000 1.329 131 N HN 0.097 nan 8.380 nan 0.000 0.557 132 E N -0.856 119.336 120.200 -0.013 0.000 2.216 132 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 132 E C 0.583 177.165 176.600 -0.030 0.000 0.988 132 E CA 0.561 56.951 56.400 -0.017 0.000 0.834 132 E CB 0.196 29.887 29.700 -0.015 0.000 0.772 132 E HN 0.473 nan 8.360 nan 0.000 0.479 133 E N 0.479 120.658 120.200 -0.035 0.000 2.077 133 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 133 E C 1.996 178.545 176.600 -0.084 0.000 0.989 133 E CA 0.779 57.144 56.400 -0.059 0.000 0.800 133 E CB -0.432 29.240 29.700 -0.047 0.000 0.746 133 E HN 0.109 nan 8.360 nan 0.000 0.452 134 S N 0.086 115.756 115.700 -0.050 0.000 2.374 134 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 134 S C 2.075 176.665 174.600 -0.016 0.000 1.037 134 S CA 2.395 60.577 58.200 -0.031 0.000 1.024 134 S CB -0.404 62.800 63.200 0.006 0.000 0.861 134 S HN 0.505 nan 8.310 nan 0.000 0.456 135 T N -2.109 112.438 114.554 -0.012 0.000 3.072 135 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 135 T C 1.491 176.200 174.700 0.015 0.000 1.127 135 T CA 0.874 62.980 62.100 0.011 0.000 1.107 135 T CB -0.070 68.798 68.868 0.001 0.000 0.910 135 T HN 0.343 nan 8.240 nan 0.000 0.513 136 K N 0.867 121.225 120.400 -0.070 0.000 2.216 136 K HA 0.167 4.487 4.320 -0.000 0.000 0.207 136 K C 2.374 178.722 176.600 -0.420 0.000 1.041 136 K CA 1.160 57.375 56.287 -0.120 0.000 0.966 136 K CB 0.350 32.764 32.500 -0.143 0.000 0.955 136 K HN 0.446 nan 8.250 nan 0.000 0.468 137 T N -3.809 110.417 114.554 -0.546 0.000 3.004 137 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 137 T C 1.213 175.428 174.700 -0.808 0.000 0.986 137 T CA 0.336 61.984 62.100 -0.753 0.000 0.902 137 T CB 0.961 69.601 68.868 -0.380 0.000 1.118 137 T HN 0.281 nan 8.240 nan 0.000 0.522 138 G N 2.649 111.010 108.800 -0.731 0.000 2.153 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 138 G C 0.411 175.246 174.900 -0.108 0.000 0.994 138 G CA 0.144 45.048 45.100 -0.326 0.000 0.698 138 G HN 0.655 nan 8.290 nan 0.000 0.521 139 N N -2.272 116.350 118.700 -0.130 0.000 2.714 139 N HA -0.278 4.462 4.740 -0.000 0.000 0.250 139 N C 1.473 176.972 175.510 -0.019 0.000 1.117 139 N CA 1.443 54.461 53.050 -0.054 0.000 0.719 139 N CB -1.325 37.150 38.487 -0.019 0.000 1.081 139 N HN 1.541 nan 8.380 nan 0.000 0.557 140 A N -0.010 122.784 122.820 -0.043 0.000 2.209 140 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 140 A C 1.552 179.203 177.584 0.112 0.000 1.158 140 A CA 1.862 53.914 52.037 0.024 0.000 0.742 140 A CB -0.189 18.786 19.000 -0.043 0.000 0.790 140 A HN 1.215 nan 8.150 nan 0.000 0.472 141 G N -0.689 108.169 108.800 0.097 0.000 2.568 141 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.222 141 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.222 141 G C 0.342 175.386 174.900 0.240 0.000 1.321 141 G CA 0.266 45.451 45.100 0.142 0.000 0.893 141 G HN 1.718 nan 8.290 nan 0.000 0.569 142 S N -0.382 115.432 115.700 0.190 0.000 2.596 142 S HA 0.548 5.018 4.470 -0.000 0.000 0.260 142 S C 0.486 175.192 174.600 0.177 0.000 1.336 142 S CA 0.473 58.773 58.200 0.167 0.000 0.993 142 S CB 0.814 64.071 63.200 0.094 0.000 0.923 142 S HN 0.832 nan 8.310 nan 0.000 0.567 143 R N 1.306 121.833 120.500 0.046 0.000 2.198 143 R HA 0.367 4.707 4.340 -0.000 0.000 0.339 143 R C 0.476 176.725 176.300 -0.084 0.000 1.020 143 R CA -0.331 55.687 56.100 -0.136 0.000 0.864 143 R CB 0.480 30.669 30.300 -0.186 0.000 1.105 143 R HN 0.631 nan 8.270 nan 0.000 0.463 144 L N 1.274 122.451 121.223 -0.076 0.000 2.162 144 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 144 L C 0.868 177.709 176.870 -0.049 0.000 1.086 144 L CA 0.588 55.407 54.840 -0.035 0.000 0.778 144 L CB 0.010 42.060 42.059 -0.015 0.000 0.928 144 L HN 0.600 nan 8.230 nan 0.000 0.446 145 A N -1.023 121.758 122.820 -0.065 0.000 2.612 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 145 A C -1.141 176.410 177.584 -0.055 0.000 1.075 145 A CA -0.492 51.516 52.037 -0.048 0.000 0.680 145 A CB 1.366 20.348 19.000 -0.029 0.000 1.279 145 A HN 0.274 nan 8.150 nan 0.000 0.411 146 C N -1.036 118.239 119.300 -0.042 0.000 3.320 146 C HA 1.053 5.513 4.460 -0.000 0.000 0.335 146 C C 0.033 175.012 174.990 -0.017 0.000 1.430 146 C CA -0.043 58.951 59.018 -0.040 0.000 1.271 146 C CB 1.200 28.887 27.740 -0.088 0.000 1.609 146 C HN 2.512 nan 8.230 nan 0.000 0.457 147 G N -0.062 108.732 108.800 -0.009 0.000 2.703 147 G HA2 0.599 4.559 3.960 -0.000 0.000 0.294 147 G HA3 0.599 4.559 3.960 -0.000 0.000 0.294 147 G C -1.653 173.240 174.900 -0.012 0.000 1.451 147 G CA -0.447 44.650 45.100 -0.004 0.000 0.869 147 G HN 1.291 nan 8.290 nan 0.000 0.516 148 V N 1.717 121.618 119.914 -0.021 0.000 2.555 148 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 148 V C 0.653 176.713 176.094 -0.057 0.000 1.044 148 V CA -0.234 62.042 62.300 -0.040 0.000 1.026 148 V CB 1.146 32.947 31.823 -0.037 0.000 0.981 148 V HN 0.539 nan 8.190 nan 0.000 0.480 149 I N 4.676 125.180 120.570 -0.110 0.000 2.436 149 I HA 0.414 4.583 4.170 -0.000 0.000 0.289 149 I C 0.955 176.978 176.117 -0.158 0.000 1.083 149 I CA 0.679 61.866 61.300 -0.188 0.000 1.372 149 I CB 0.492 38.267 38.000 -0.375 0.000 1.408 149 I HN 0.731 nan 8.210 nan 0.000 0.516 150 G N 6.483 115.216 108.800 -0.111 0.000 2.481 150 G HA2 0.649 4.609 3.960 -0.000 0.000 0.315 150 G HA3 0.649 4.609 3.960 -0.000 0.000 0.315 150 G C -0.451 174.416 174.900 -0.056 0.000 1.231 150 G CA -0.868 44.188 45.100 -0.073 0.000 0.968 150 G HN 0.475 nan 8.290 nan 0.000 0.482 151 I N 1.283 121.829 120.570 -0.040 0.000 2.741 151 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 151 I C 0.999 177.125 176.117 0.014 0.000 1.192 151 I CA 0.342 61.633 61.300 -0.015 0.000 1.426 151 I CB 0.684 38.677 38.000 -0.013 0.000 1.367 151 I HN 0.502 nan 8.210 nan 0.000 0.563 152 A N 6.340 129.184 122.820 0.041 0.000 2.322 152 A HA 0.621 4.940 4.320 -0.000 0.000 0.327 152 A C -0.340 177.281 177.584 0.061 0.000 1.134 152 A CA -0.689 51.389 52.037 0.068 0.000 0.831 152 A CB 1.294 20.367 19.000 0.122 0.000 1.288 152 A HN 0.751 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.837 119.800 0.062 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 153 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481