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 1zdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.626 177.584 0.071 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N -0.292 115.463 115.700 0.091 0.000 2.635 2 S HA 0.335 4.805 4.470 0.000 0.000 0.327 2 S C -0.622 174.065 174.600 0.145 0.000 0.917 2 S CA 0.181 58.457 58.200 0.127 0.000 0.827 2 S CB 0.175 63.452 63.200 0.128 0.000 1.065 2 S HN 1.786 nan 8.310 nan 0.000 0.474 3 N N 3.265 122.058 118.700 0.154 0.000 2.322 3 N HA 0.108 4.848 4.740 0.000 0.000 0.194 3 N C -0.050 175.632 175.510 0.287 0.000 1.126 3 N CA -0.140 53.008 53.050 0.163 0.000 0.845 3 N CB -0.146 38.405 38.487 0.106 0.000 0.976 3 N HN 0.418 nan 8.380 nan 0.000 0.475 4 F N 3.259 123.258 119.950 0.081 0.000 2.661 4 F HA 0.302 4.829 4.527 0.000 0.000 0.356 4 F C 0.257 176.114 175.800 0.095 0.000 1.244 4 F CA -1.110 56.905 58.000 0.024 0.000 1.290 4 F CB -1.111 37.792 39.000 -0.162 0.000 1.677 4 F HN -0.002 nan 8.300 nan 0.000 0.649 5 T N 0.580 115.440 114.554 0.509 0.000 2.926 5 T HA 0.528 4.878 4.350 0.000 0.000 0.289 5 T C -0.399 174.647 174.700 0.577 0.000 1.054 5 T CA -1.036 61.279 62.100 0.358 0.000 1.015 5 T CB 1.901 70.916 68.868 0.244 0.000 1.167 5 T HN 0.456 nan 8.240 nan 0.000 0.526 6 Q N 0.605 120.621 119.800 0.360 0.000 2.306 6 Q HA 0.616 4.956 4.340 0.000 0.000 0.241 6 Q C -0.943 175.265 176.000 0.346 0.000 0.948 6 Q CA -0.884 55.126 55.803 0.345 0.000 0.886 6 Q CB 0.547 29.367 28.738 0.136 0.000 1.227 6 Q HN 0.755 nan 8.270 nan 0.000 0.457 7 F N -1.336 118.634 119.950 0.033 0.000 2.685 7 F HA 0.626 5.153 4.527 0.000 0.000 0.315 7 F C -1.243 174.514 175.800 -0.071 0.000 1.126 7 F CA -1.663 56.314 58.000 -0.038 0.000 0.950 7 F CB 0.912 39.855 39.000 -0.094 0.000 1.360 7 F HN 0.427 nan 8.300 nan 0.000 0.469 8 V N 2.879 122.822 119.914 0.049 0.000 2.364 8 V HA 0.376 4.496 4.120 0.000 0.000 0.272 8 V C 0.136 176.192 176.094 -0.064 0.000 1.036 8 V CA -0.296 61.946 62.300 -0.097 0.000 0.880 8 V CB 0.918 32.710 31.823 -0.052 0.000 0.991 8 V HN 1.066 nan 8.190 nan 0.000 0.460 9 L N 6.492 127.558 121.223 -0.261 0.000 2.068 9 L HA 0.318 4.658 4.340 0.000 0.000 0.204 9 L C 0.775 177.585 176.870 -0.100 0.000 1.076 9 L CA 1.787 56.524 54.840 -0.172 0.000 0.753 9 L CB 0.355 42.218 42.059 -0.326 0.000 0.910 9 L HN 0.598 nan 8.230 nan 0.000 0.439 10 V N 1.268 121.081 119.914 -0.168 0.000 2.350 10 V HA 0.276 4.396 4.120 0.000 0.000 0.285 10 V C -1.024 175.017 176.094 -0.089 0.000 1.014 10 V CA -0.890 61.346 62.300 -0.107 0.000 0.831 10 V CB 1.032 32.776 31.823 -0.131 0.000 1.000 10 V HN 0.149 nan 8.190 nan 0.000 0.433 11 D N 4.162 124.534 120.400 -0.046 0.000 2.393 11 D HA 0.141 4.781 4.640 0.000 0.000 0.232 11 D C 0.432 176.715 176.300 -0.029 0.000 1.192 11 D CA -0.024 53.955 54.000 -0.036 0.000 0.882 11 D CB 0.602 41.391 40.800 -0.018 0.000 1.038 11 D HN 0.378 nan 8.370 nan 0.000 0.499 12 N N 2.731 121.410 118.700 -0.034 0.000 2.376 12 N HA 0.225 4.965 4.740 0.000 0.000 0.249 12 N C 0.314 175.813 175.510 -0.019 0.000 1.140 12 N CA 0.087 53.123 53.050 -0.023 0.000 0.870 12 N CB 0.508 38.979 38.487 -0.027 0.000 1.124 12 N HN 0.658 nan 8.380 nan 0.000 0.505 13 G N 0.332 109.122 108.800 -0.018 0.000 2.415 13 G HA2 -0.178 3.782 3.960 0.000 0.000 0.283 13 G HA3 -0.178 3.782 3.960 0.000 0.000 0.283 13 G C 1.144 176.035 174.900 -0.016 0.000 1.014 13 G CA 0.551 45.642 45.100 -0.014 0.000 1.323 13 G HN 0.602 nan 8.290 nan 0.000 0.502 14 G N 0.097 108.886 108.800 -0.019 0.000 2.448 14 G HA2 -0.074 3.886 3.960 0.000 0.000 0.257 14 G HA3 -0.074 3.886 3.960 0.000 0.000 0.257 14 G C 0.929 175.816 174.900 -0.021 0.000 0.997 14 G CA 1.871 46.959 45.100 -0.019 0.000 0.635 14 G HN 2.640 nan 8.290 nan 0.000 0.556 15 T N -3.376 111.165 114.554 -0.021 0.000 2.912 15 T HA 0.658 5.008 4.350 0.000 0.000 0.326 15 T C 0.893 175.578 174.700 -0.024 0.000 1.080 15 T CA 0.543 62.630 62.100 -0.021 0.000 1.000 15 T CB 1.209 70.068 68.868 -0.015 0.000 1.008 15 T HN 2.113 nan 8.240 nan 0.000 0.473 16 G N 2.502 111.283 108.800 -0.032 0.000 2.140 16 G HA2 -0.160 3.800 3.960 0.000 0.000 0.211 16 G HA3 -0.160 3.800 3.960 0.000 0.000 0.211 16 G C -0.454 174.413 174.900 -0.055 0.000 1.013 16 G CA -0.568 44.511 45.100 -0.036 0.000 0.705 16 G HN 0.769 nan 8.290 nan 0.000 0.508 17 D N -0.320 120.041 120.400 -0.064 0.000 2.372 17 D HA 0.434 5.074 4.640 0.000 0.000 0.243 17 D C 0.600 176.816 176.300 -0.140 0.000 1.121 17 D CA 0.014 53.960 54.000 -0.089 0.000 0.898 17 D CB 1.745 42.500 40.800 -0.074 0.000 1.202 17 D HN 0.118 nan 8.370 nan 0.000 0.428 18 V N 2.038 121.823 119.914 -0.215 0.000 2.333 18 V HA 0.297 4.417 4.120 0.000 0.000 0.274 18 V C 0.608 176.501 176.094 -0.335 0.000 1.028 18 V CA -0.516 61.573 62.300 -0.352 0.000 0.851 18 V CB 1.065 32.486 31.823 -0.671 0.000 1.000 18 V HN 0.652 nan 8.190 nan 0.000 0.456 19 T N 3.785 118.177 114.554 -0.271 0.000 2.895 19 T HA 0.727 5.077 4.350 0.000 0.000 0.283 19 T C -0.812 173.712 174.700 -0.294 0.000 1.014 19 T CA -0.535 61.407 62.100 -0.263 0.000 1.037 19 T CB 1.795 70.572 68.868 -0.152 0.000 1.006 19 T HN 0.316 nan 8.240 nan 0.000 0.468 20 V N 2.603 122.274 119.914 -0.404 0.000 2.604 20 V HA 0.853 4.973 4.120 0.000 0.000 0.305 20 V C -0.023 176.007 176.094 -0.107 0.000 1.043 20 V CA -0.522 61.585 62.300 -0.321 0.000 0.888 20 V CB 1.574 33.048 31.823 -0.582 0.000 0.995 20 V HN 1.344 nan 8.190 nan 0.000 0.429 21 A N 6.507 129.378 122.820 0.084 0.000 2.413 21 A HA 0.954 5.274 4.320 0.000 0.000 0.307 21 A C -2.974 174.663 177.584 0.088 0.000 1.087 21 A CA -2.063 50.064 52.037 0.149 0.000 0.750 21 A CB 1.913 20.923 19.000 0.016 0.000 1.296 21 A HN 0.619 nan 8.150 nan 0.000 0.423 22 P HA 0.040 nan 4.420 nan 0.000 0.262 22 P C 0.529 177.567 177.300 -0.437 0.000 1.182 22 P CA 0.841 63.491 63.100 -0.750 0.000 0.761 22 P CB 0.770 31.741 31.700 -1.214 0.000 0.795 23 S N 0.990 116.501 115.700 -0.315 0.000 2.728 23 S HA 0.260 4.730 4.470 0.000 0.000 0.257 23 S C 0.277 174.833 174.600 -0.074 0.000 1.060 23 S CA -0.207 57.908 58.200 -0.142 0.000 1.126 23 S CB -0.011 63.167 63.200 -0.037 0.000 1.099 23 S HN 0.443 nan 8.310 nan 0.000 0.617 24 N N -0.482 118.194 118.700 -0.040 0.000 3.340 24 N HA 0.340 5.080 4.740 0.000 0.000 0.234 24 N C -2.136 173.508 175.510 0.224 0.000 1.196 24 N CA -0.481 52.616 53.050 0.078 0.000 0.958 24 N CB 1.022 39.557 38.487 0.081 0.000 1.608 24 N HN 0.025 nan 8.380 nan 0.000 0.515 25 F N 1.101 121.105 119.950 0.091 0.000 2.837 25 F HA 0.551 5.078 4.527 0.000 0.000 0.328 25 F C 0.099 175.924 175.800 0.041 0.000 1.173 25 F CA -0.420 57.639 58.000 0.099 0.000 1.160 25 F CB -0.130 38.974 39.000 0.174 0.000 1.115 25 F HN 0.572 nan 8.300 nan 0.000 0.512 26 A N 1.045 124.002 122.820 0.228 0.000 2.477 26 A HA 0.293 4.613 4.320 0.000 0.000 0.246 26 A C 1.013 178.654 177.584 0.095 0.000 1.078 26 A CA 0.497 52.597 52.037 0.106 0.000 0.770 26 A CB -0.116 18.931 19.000 0.079 0.000 1.011 26 A HN 0.494 nan 8.150 nan 0.000 0.494 27 N N 0.631 119.348 118.700 0.028 0.000 2.741 27 N HA -0.216 4.524 4.740 0.000 0.000 0.250 27 N C 0.875 176.403 175.510 0.030 0.000 1.115 27 N CA 2.024 55.085 53.050 0.018 0.000 0.724 27 N CB -1.434 37.075 38.487 0.037 0.000 1.090 27 N HN 2.115 nan 8.380 nan 0.000 0.558 28 G N -1.598 107.204 108.800 0.004 0.000 2.168 28 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 28 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 28 G C -0.032 175.032 174.900 0.272 0.000 0.997 28 G CA 0.467 45.598 45.100 0.052 0.000 0.708 28 G HN 0.480 nan 8.290 nan 0.000 0.520 29 V N 0.993 121.084 119.914 0.294 0.000 2.313 29 V HA 0.721 4.841 4.120 0.000 0.000 0.278 29 V C 0.790 176.980 176.094 0.161 0.000 1.017 29 V CA -0.481 61.943 62.300 0.206 0.000 0.823 29 V CB 1.150 33.059 31.823 0.143 0.000 1.010 29 V HN 1.003 nan 8.190 nan 0.000 0.443 30 A N 4.549 127.291 122.820 -0.131 0.000 2.450 30 A HA 0.545 4.865 4.320 0.000 0.000 0.255 30 A C 0.105 177.583 177.584 -0.176 0.000 1.096 30 A CA -0.003 51.632 52.037 -0.670 0.000 0.778 30 A CB 0.346 18.509 19.000 -1.395 0.000 1.031 30 A HN 0.842 nan 8.150 nan 0.000 0.494 31 E N 2.170 122.325 120.200 -0.076 0.000 2.288 31 E HA 0.516 4.866 4.350 0.000 0.000 0.268 31 E C -1.714 174.986 176.600 0.166 0.000 0.885 31 E CA -0.586 55.914 56.400 0.166 0.000 0.767 31 E CB 1.341 31.126 29.700 0.141 0.000 1.220 31 E HN 0.759 nan 8.360 nan 0.000 0.427 32 W N 5.221 126.615 121.300 0.157 0.000 2.957 32 W HA 0.370 5.030 4.660 0.000 0.000 0.336 32 W C -0.517 176.025 176.519 0.037 0.000 1.087 32 W CA -0.759 56.646 57.345 0.099 0.000 1.235 32 W CB 1.846 31.379 29.460 0.121 0.000 1.399 32 W HN 0.408 nan 8.180 nan 0.000 0.480 33 I N 0.729 121.420 120.570 0.202 0.000 2.934 33 I HA 0.603 4.773 4.170 0.000 0.000 0.306 33 I C 0.009 176.166 176.117 0.067 0.000 1.110 33 I CA -0.872 60.504 61.300 0.128 0.000 1.019 33 I CB 1.253 39.312 38.000 0.098 0.000 1.227 33 I HN 0.288 nan 8.210 nan 0.000 0.434 34 S N 2.935 118.671 115.700 0.061 0.000 2.632 34 S HA 0.342 4.812 4.470 0.000 0.000 0.267 34 S C 0.303 174.913 174.600 0.017 0.000 1.276 34 S CA -0.500 57.704 58.200 0.007 0.000 0.998 34 S CB 0.716 63.930 63.200 0.023 0.000 0.953 34 S HN 0.633 nan 8.310 nan 0.000 0.547 35 S N 2.574 118.269 115.700 -0.009 0.000 3.829 35 S HA 0.242 4.712 4.470 0.000 0.000 0.250 35 S C -0.382 174.222 174.600 0.006 0.000 1.263 35 S CA -0.273 57.924 58.200 -0.005 0.000 0.955 35 S CB -1.590 61.599 63.200 -0.018 0.000 1.611 35 S HN 0.695 nan 8.310 nan 0.000 0.483 36 N N -0.151 118.558 118.700 0.016 0.000 2.972 36 N HA 0.366 5.106 4.740 0.000 0.000 0.262 36 N C -0.934 174.582 175.510 0.010 0.000 1.478 36 N CA -0.846 52.213 53.050 0.015 0.000 0.841 36 N CB 1.063 39.568 38.487 0.030 0.000 1.512 36 N HN 0.313 nan 8.380 nan 0.000 0.548 37 S N -0.205 115.496 115.700 0.003 0.000 2.572 37 S HA 0.190 4.660 4.470 0.000 0.000 0.279 37 S C 1.083 175.685 174.600 0.005 0.000 1.341 37 S CA -0.278 57.923 58.200 0.001 0.000 1.043 37 S CB 1.319 64.516 63.200 -0.005 0.000 0.887 37 S HN 0.567 nan 8.310 nan 0.000 0.516 38 R N 1.804 122.310 120.500 0.009 0.000 2.211 38 R HA -0.112 4.228 4.340 0.000 0.000 0.240 38 R C 2.406 178.711 176.300 0.007 0.000 1.144 38 R CA 1.795 57.904 56.100 0.015 0.000 0.992 38 R CB -0.908 29.403 30.300 0.019 0.000 0.869 38 R HN 0.917 nan 8.270 nan 0.000 0.462 39 S N -1.136 114.563 115.700 -0.002 0.000 2.461 39 S HA -0.078 4.392 4.470 0.000 0.000 0.228 39 S C 1.353 175.931 174.600 -0.037 0.000 1.005 39 S CA 0.628 58.820 58.200 -0.013 0.000 0.942 39 S CB 0.093 63.286 63.200 -0.013 0.000 0.776 39 S HN 0.431 nan 8.310 nan 0.000 0.514 40 Q N 0.302 120.079 119.800 -0.038 0.000 2.189 40 Q HA 0.486 4.826 4.340 0.000 0.000 0.223 40 Q C 0.224 176.189 176.000 -0.058 0.000 0.828 40 Q CA -0.043 55.718 55.803 -0.069 0.000 0.967 40 Q CB 0.993 29.697 28.738 -0.057 0.000 1.139 40 Q HN 0.619 nan 8.270 nan 0.000 0.497 41 A N 0.523 123.335 122.820 -0.013 0.000 2.371 41 A HA 0.321 4.641 4.320 0.000 0.000 0.257 41 A C -0.834 176.771 177.584 0.035 0.000 1.089 41 A CA -0.189 51.876 52.037 0.047 0.000 0.794 41 A CB 0.129 19.166 19.000 0.060 0.000 1.029 41 A HN 0.163 nan 8.150 nan 0.000 0.488 42 Y N 0.631 120.906 120.300 -0.041 0.000 2.326 42 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 42 Y C 0.748 176.645 175.900 -0.005 0.000 1.240 42 Y CA 0.869 58.944 58.100 -0.042 0.000 1.365 42 Y CB 0.915 39.337 38.460 -0.063 0.000 1.289 42 Y HN 0.693 nan 8.280 nan 0.000 0.548 43 K N 1.024 121.527 120.400 0.172 0.000 2.525 43 K HA 0.700 5.020 4.320 0.000 0.000 0.254 43 K C -2.334 174.374 176.600 0.180 0.000 0.934 43 K CA -0.579 55.807 56.287 0.165 0.000 0.802 43 K CB 1.584 34.163 32.500 0.133 0.000 1.295 43 K HN 0.443 nan 8.250 nan 0.000 0.433 44 V N 2.643 122.701 119.914 0.241 0.000 2.588 44 V HA 0.547 4.668 4.120 0.000 0.000 0.304 44 V C -0.584 175.750 176.094 0.399 0.000 1.042 44 V CA -0.639 61.812 62.300 0.251 0.000 0.877 44 V CB 1.782 33.697 31.823 0.154 0.000 0.996 44 V HN 0.985 nan 8.190 nan 0.000 0.425 45 T N 0.514 115.254 114.554 0.311 0.000 2.900 45 T HA 0.760 5.110 4.350 0.000 0.000 0.295 45 T C -0.873 173.993 174.700 0.277 0.000 1.044 45 T CA -0.753 61.542 62.100 0.325 0.000 0.995 45 T CB 1.757 70.755 68.868 0.216 0.000 1.072 45 T HN 0.933 nan 8.240 nan 0.000 0.473 46 C N 2.408 121.873 119.300 0.274 0.000 3.082 46 C HA 0.927 5.387 4.460 0.000 0.000 0.324 46 C C -0.977 174.104 174.990 0.151 0.000 1.210 46 C CA 0.189 59.336 59.018 0.215 0.000 1.366 46 C CB 0.766 28.664 27.740 0.263 0.000 1.756 46 C HN 1.549 nan 8.230 nan 0.000 0.485 47 S N 3.380 119.167 115.700 0.144 0.000 2.550 47 S HA 0.860 5.330 4.470 0.000 0.000 0.270 47 S C -1.494 173.132 174.600 0.042 0.000 1.145 47 S CA -0.578 57.681 58.200 0.100 0.000 0.852 47 S CB 1.225 64.476 63.200 0.086 0.000 1.119 47 S HN 1.281 nan 8.310 nan 0.000 0.465 48 V N 1.480 121.360 119.914 -0.057 0.000 2.823 48 V HA 0.892 5.012 4.120 0.000 0.000 0.312 48 V C -0.205 175.780 176.094 -0.181 0.000 1.072 48 V CA -0.869 61.264 62.300 -0.280 0.000 0.937 48 V CB 1.665 33.212 31.823 -0.462 0.000 1.013 48 V HN 1.218 nan 8.190 nan 0.000 0.430 49 R N 2.384 122.767 120.500 -0.196 0.000 2.643 49 R HA 0.528 4.868 4.340 0.000 0.000 0.269 49 R C -1.206 175.021 176.300 -0.121 0.000 1.037 49 R CA -0.811 55.218 56.100 -0.119 0.000 0.894 49 R CB 1.957 32.217 30.300 -0.068 0.000 1.238 49 R HN 0.645 nan 8.270 nan 0.000 0.459 50 Q N 1.986 121.730 119.800 -0.093 0.000 2.664 50 Q HA 0.083 4.423 4.340 0.000 0.000 0.223 50 Q C 0.550 176.516 176.000 -0.057 0.000 1.298 50 Q CA 0.148 55.902 55.803 -0.081 0.000 0.965 50 Q CB 0.687 29.381 28.738 -0.073 0.000 1.510 50 Q HN 0.790 nan 8.270 nan 0.000 0.567 51 S N 0.922 116.591 115.700 -0.051 0.000 2.465 51 S HA -0.095 4.375 4.470 0.000 0.000 0.241 51 S C 0.804 175.392 174.600 -0.019 0.000 1.000 51 S CA 0.769 58.951 58.200 -0.030 0.000 0.964 51 S CB 0.030 63.218 63.200 -0.021 0.000 0.763 51 S HN 0.490 nan 8.310 nan 0.000 0.512 52 S N -1.581 114.105 115.700 -0.023 0.000 2.672 52 S HA 0.715 5.185 4.470 0.000 0.000 0.271 52 S C 0.686 175.273 174.600 -0.021 0.000 1.171 52 S CA -0.147 58.045 58.200 -0.012 0.000 0.817 52 S CB 0.605 63.806 63.200 0.001 0.000 1.150 52 S HN 0.510 nan 8.310 nan 0.000 0.478 53 A N 0.467 123.281 122.820 -0.011 0.000 1.969 53 A HA 0.081 4.401 4.320 0.000 0.000 0.218 53 A C 1.644 179.205 177.584 -0.038 0.000 1.169 53 A CA 1.416 53.443 52.037 -0.018 0.000 0.635 53 A CB -0.624 18.377 19.000 0.002 0.000 0.810 53 A HN 0.777 nan 8.150 nan 0.000 0.445 54 Q N -0.813 118.976 119.800 -0.018 0.000 2.179 54 Q HA 0.226 4.566 4.340 0.000 0.000 0.213 54 Q C -0.921 175.047 176.000 -0.054 0.000 0.833 54 Q CA -0.197 55.579 55.803 -0.046 0.000 0.990 54 Q CB 0.382 29.178 28.738 0.097 0.000 1.132 54 Q HN 0.719 nan 8.270 nan 0.000 0.493 55 N N 0.130 118.804 118.700 -0.043 0.000 2.455 55 N HA 0.514 5.254 4.740 0.000 0.000 0.278 55 N C -1.259 174.218 175.510 -0.054 0.000 1.291 55 N CA -0.787 52.244 53.050 -0.031 0.000 0.780 55 N CB 1.872 40.358 38.487 0.000 0.000 1.520 55 N HN -0.129 nan 8.380 nan 0.000 0.486 56 R N 0.720 121.188 120.500 -0.053 0.000 2.750 56 R HA 0.474 4.814 4.340 0.000 0.000 0.281 56 R C -1.193 175.060 176.300 -0.079 0.000 0.972 56 R CA -0.838 55.201 56.100 -0.102 0.000 0.912 56 R CB 2.237 32.457 30.300 -0.134 0.000 1.187 56 R HN 0.412 nan 8.270 nan 0.000 0.464 57 K N 2.420 122.741 120.400 -0.131 0.000 2.507 57 K HA 0.307 4.627 4.320 0.000 0.000 0.251 57 K C -1.639 174.898 176.600 -0.105 0.000 0.943 57 K CA -0.568 55.688 56.287 -0.052 0.000 0.794 57 K CB 1.120 33.611 32.500 -0.016 0.000 1.188 57 K HN 0.446 nan 8.250 nan 0.000 0.428 58 Y N 1.450 121.757 120.300 0.011 0.000 2.320 58 Y HA 0.283 4.833 4.550 0.000 0.000 0.334 58 Y C 0.150 176.064 175.900 0.022 0.000 1.055 58 Y CA -0.266 57.843 58.100 0.016 0.000 1.143 58 Y CB 2.263 40.728 38.460 0.009 0.000 1.193 58 Y HN 0.401 nan 8.280 nan 0.000 0.477 59 T N 5.604 120.259 114.554 0.169 0.000 2.791 59 T HA 0.616 4.966 4.350 0.000 0.000 0.288 59 T C -0.600 174.179 174.700 0.131 0.000 0.999 59 T CA -0.471 61.701 62.100 0.121 0.000 0.952 59 T CB 0.209 69.127 68.868 0.084 0.000 0.938 59 T HN 0.355 nan 8.240 nan 0.000 0.444 60 I N 3.327 123.964 120.570 0.112 0.000 2.498 60 I HA 0.494 4.664 4.170 0.000 0.000 0.290 60 I C -0.243 175.934 176.117 0.100 0.000 1.032 60 I CA -0.793 60.570 61.300 0.104 0.000 1.073 60 I CB 1.988 40.026 38.000 0.065 0.000 1.251 60 I HN 0.291 nan 8.210 nan 0.000 0.426 61 K N 5.178 125.650 120.400 0.120 0.000 2.427 61 K HA 0.791 5.111 4.320 0.000 0.000 0.252 61 K C -1.564 175.120 176.600 0.138 0.000 0.931 61 K CA -0.827 55.539 56.287 0.131 0.000 0.793 61 K CB 3.147 35.734 32.500 0.145 0.000 1.211 61 K HN 0.221 nan 8.250 nan 0.000 0.426 62 V N 2.163 122.157 119.914 0.132 0.000 2.588 62 V HA 0.305 4.425 4.120 0.000 0.000 0.304 62 V C -0.808 175.344 176.094 0.097 0.000 1.042 62 V CA -0.855 61.516 62.300 0.118 0.000 0.877 62 V CB 1.868 33.751 31.823 0.099 0.000 0.996 62 V HN 0.739 nan 8.190 nan 0.000 0.425 63 E N 3.011 123.245 120.200 0.056 0.000 2.165 63 E HA 0.578 4.928 4.350 0.000 0.000 0.266 63 E C -1.408 175.096 176.600 -0.161 0.000 0.889 63 E CA -0.596 55.750 56.400 -0.090 0.000 0.756 63 E CB 2.648 32.301 29.700 -0.078 0.000 1.131 63 E HN 0.422 nan 8.360 nan 0.000 0.411 64 V N 5.819 125.586 119.914 -0.246 0.000 2.334 64 V HA 0.329 4.449 4.120 0.000 0.000 0.281 64 V C -2.047 173.772 176.094 -0.458 0.000 1.016 64 V CA -1.648 60.425 62.300 -0.377 0.000 0.832 64 V CB 1.238 32.988 31.823 -0.121 0.000 0.999 64 V HN 0.569 nan 8.190 nan 0.000 0.439 65 P HA 0.411 nan 4.420 nan 0.000 0.285 65 P C -1.304 175.630 177.300 -0.611 0.000 1.269 65 P CA -0.972 61.811 63.100 -0.528 0.000 0.844 65 P CB 1.897 33.327 31.700 -0.449 0.000 1.094 66 K N 2.204 122.138 120.400 -0.777 0.000 2.404 66 K HA 0.309 4.629 4.320 0.000 0.000 0.257 66 K C -0.446 175.796 176.600 -0.597 0.000 1.026 66 K CA -0.833 54.876 56.287 -0.963 0.000 0.951 66 K CB -0.452 30.800 32.500 -2.081 0.000 1.203 66 K HN 0.325 nan 8.250 nan 0.000 0.446 67 V N 1.517 121.204 119.914 -0.378 0.000 2.811 67 V HA 0.874 4.994 4.120 0.000 0.000 0.302 67 V C 0.035 176.014 176.094 -0.191 0.000 1.063 67 V CA -0.134 62.021 62.300 -0.241 0.000 1.088 67 V CB 0.737 32.466 31.823 -0.157 0.000 0.982 67 V HN 0.825 nan 8.190 nan 0.000 0.485 68 A N 2.830 125.568 122.820 -0.138 0.000 2.601 68 A HA 0.765 5.085 4.320 0.000 0.000 0.291 68 A C -0.372 177.173 177.584 -0.065 0.000 1.075 68 A CA -0.541 51.438 52.037 -0.097 0.000 0.671 68 A CB 1.451 20.392 19.000 -0.098 0.000 1.277 68 A HN 0.943 nan 8.150 nan 0.000 0.417 69 T N 1.627 116.155 114.554 -0.045 0.000 2.758 69 T HA 0.562 4.912 4.350 0.000 0.000 0.285 69 T C -0.394 174.293 174.700 -0.022 0.000 0.981 69 T CA -0.089 61.993 62.100 -0.031 0.000 0.965 69 T CB 0.974 69.828 68.868 -0.024 0.000 0.927 69 T HN 0.625 nan 8.240 nan 0.000 0.448 70 Q N 2.264 122.053 119.800 -0.018 0.000 2.337 70 Q HA 0.411 4.751 4.340 0.000 0.000 0.266 70 Q C -0.981 175.016 176.000 -0.006 0.000 1.023 70 Q CA -0.662 55.134 55.803 -0.010 0.000 0.829 70 Q CB 1.222 29.955 28.738 -0.008 0.000 1.306 70 Q HN 0.497 nan 8.270 nan 0.000 0.449 71 T N 3.411 117.963 114.554 -0.003 0.000 2.782 71 T HA 0.300 4.650 4.350 0.000 0.000 0.298 71 T C -0.612 174.088 174.700 0.001 0.000 0.944 71 T CA -0.286 61.814 62.100 -0.001 0.000 1.001 71 T CB 0.207 69.075 68.868 -0.001 0.000 0.932 71 T HN 0.329 nan 8.240 nan 0.000 0.524 72 V N 2.718 122.632 119.914 0.001 0.000 2.384 72 V HA 0.625 4.745 4.120 0.000 0.000 0.287 72 V C 1.155 177.250 176.094 0.002 0.000 1.020 72 V CA -0.602 61.699 62.300 0.003 0.000 0.850 72 V CB 0.998 32.823 31.823 0.003 0.000 0.987 72 V HN 1.063 nan 8.190 nan 0.000 0.436 73 G N 3.710 112.512 108.800 0.003 0.000 2.273 73 G HA2 0.037 3.997 3.960 0.000 0.000 0.280 73 G HA3 0.037 3.997 3.960 0.000 0.000 0.280 73 G C 1.176 176.077 174.900 0.002 0.000 1.047 73 G CA 0.704 45.806 45.100 0.003 0.000 0.869 73 G HN 2.269 nan 8.290 nan 0.000 0.502 74 G N -3.341 105.460 108.800 0.002 0.000 2.205 74 G HA2 -0.059 3.901 3.960 0.000 0.000 0.261 74 G HA3 -0.059 3.901 3.960 0.000 0.000 0.261 74 G C 0.457 175.357 174.900 -0.000 0.000 0.980 74 G CA 0.738 45.839 45.100 0.001 0.000 0.632 74 G HN 1.732 nan 8.290 nan 0.000 0.533 75 V N 0.699 120.613 119.914 -0.000 0.000 2.630 75 V HA 0.550 4.670 4.120 0.000 0.000 0.305 75 V C 0.206 176.299 176.094 -0.002 0.000 1.046 75 V CA -0.960 61.339 62.300 -0.001 0.000 0.934 75 V CB 1.879 33.701 31.823 -0.001 0.000 1.003 75 V HN 0.334 nan 8.190 nan 0.000 0.451 76 E N 3.843 124.041 120.200 -0.004 0.000 2.200 76 E HA 0.562 4.912 4.350 0.000 0.000 0.283 76 E C -1.256 175.340 176.600 -0.007 0.000 1.015 76 E CA -0.304 56.093 56.400 -0.006 0.000 0.819 76 E CB 1.457 31.153 29.700 -0.007 0.000 1.081 76 E HN 0.444 nan 8.360 nan 0.000 0.397 77 L N 4.898 126.115 121.223 -0.009 0.000 2.362 77 L HA 0.456 4.796 4.340 0.000 0.000 0.271 77 L C -2.242 174.619 176.870 -0.016 0.000 1.002 77 L CA -2.514 52.320 54.840 -0.010 0.000 0.818 77 L CB 1.921 43.975 42.059 -0.007 0.000 1.298 77 L HN 0.333 nan 8.230 nan 0.000 0.420 78 P HA 0.170 nan 4.420 nan 0.000 0.276 78 P C -0.803 176.479 177.300 -0.031 0.000 1.243 78 P CA 0.052 63.136 63.100 -0.026 0.000 0.768 78 P CB 2.133 33.820 31.700 -0.022 0.000 0.856 79 V N 2.775 122.662 119.914 -0.045 0.000 3.165 79 V HA 0.755 4.875 4.120 0.000 0.000 0.309 79 V C -1.073 174.968 176.094 -0.087 0.000 1.267 79 V CA -1.048 61.221 62.300 -0.050 0.000 1.067 79 V CB 2.499 34.301 31.823 -0.036 0.000 1.082 79 V HN 0.625 nan 8.190 nan 0.000 0.451 80 A N 0.789 123.551 122.820 -0.096 0.000 2.291 80 A HA 0.773 5.093 4.320 0.000 0.000 0.311 80 A C 0.762 178.256 177.584 -0.151 0.000 1.224 80 A CA 0.246 52.184 52.037 -0.165 0.000 0.821 80 A CB 1.301 20.201 19.000 -0.166 0.000 1.172 80 A HN 1.567 nan 8.150 nan 0.000 0.494 81 A N 3.145 125.822 122.820 -0.237 0.000 1.940 81 A HA 0.174 4.494 4.320 0.000 0.000 0.219 81 A C 0.846 178.430 177.584 -0.000 0.000 1.176 81 A CA 1.738 53.683 52.037 -0.153 0.000 0.631 81 A CB -0.382 18.472 19.000 -0.244 0.000 0.814 81 A HN 1.483 nan 8.150 nan 0.000 0.446 82 W N -3.938 117.333 121.300 -0.048 0.000 2.982 82 W HA 0.711 5.371 4.660 0.000 0.000 0.344 82 W C -1.179 175.273 176.519 -0.112 0.000 1.215 82 W CA -1.166 56.150 57.345 -0.048 0.000 1.182 82 W CB 0.451 29.895 29.460 -0.028 0.000 1.437 82 W HN -0.103 nan 8.180 nan 0.000 0.570 83 R N 1.158 121.822 120.500 0.273 0.000 2.686 83 R HA 0.506 4.846 4.340 0.000 0.000 0.283 83 R C -0.804 175.415 176.300 -0.134 0.000 0.978 83 R CA -0.697 55.356 56.100 -0.078 0.000 0.897 83 R CB 2.646 32.694 30.300 -0.420 0.000 1.192 83 R HN 0.433 nan 8.270 nan 0.000 0.457 84 S N 2.027 117.626 115.700 -0.168 0.000 2.489 84 S HA 0.520 4.990 4.470 0.000 0.000 0.291 84 S C -1.358 173.053 174.600 -0.316 0.000 1.151 84 S CA -0.446 57.697 58.200 -0.095 0.000 1.082 84 S CB 0.468 63.720 63.200 0.087 0.000 1.019 84 S HN 0.416 nan 8.310 nan 0.000 0.492 85 Y N 3.504 123.845 120.300 0.068 0.000 2.341 85 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 85 Y C -0.286 175.644 175.900 0.049 0.000 0.965 85 Y CA -1.017 57.117 58.100 0.056 0.000 1.108 85 Y CB 1.522 40.011 38.460 0.049 0.000 1.180 85 Y HN 0.562 nan 8.280 nan 0.000 0.458 86 L N 4.858 126.194 121.223 0.187 0.000 2.305 86 L HA 0.581 4.921 4.340 0.000 0.000 0.284 86 L C -1.276 175.668 176.870 0.124 0.000 1.013 86 L CA -0.486 54.431 54.840 0.127 0.000 0.819 86 L CB 0.879 42.992 42.059 0.090 0.000 1.227 86 L HN 0.597 nan 8.230 nan 0.000 0.417 87 N N 6.972 125.731 118.700 0.099 0.000 2.399 87 N HA 0.566 5.306 4.740 0.000 0.000 0.280 87 N C -1.215 174.334 175.510 0.064 0.000 1.008 87 N CA -0.329 52.772 53.050 0.084 0.000 0.894 87 N CB 2.010 40.539 38.487 0.069 0.000 1.273 87 N HN 0.771 nan 8.380 nan 0.000 0.486 88 M N -0.074 119.564 119.600 0.063 0.000 2.457 88 M HA 0.602 5.082 4.480 0.000 0.000 0.300 88 M C -1.213 175.124 176.300 0.062 0.000 1.141 88 M CA -0.609 54.722 55.300 0.053 0.000 0.901 88 M CB 2.748 35.371 32.600 0.039 0.000 1.687 88 M HN 0.065 nan 8.290 nan 0.000 0.449 89 E N 2.848 123.083 120.200 0.058 0.000 2.210 89 E HA 0.633 4.983 4.350 0.000 0.000 0.266 89 E C -1.871 174.774 176.600 0.074 0.000 0.883 89 E CA -0.998 55.446 56.400 0.072 0.000 0.761 89 E CB 3.300 33.034 29.700 0.058 0.000 1.156 89 E HN 0.699 nan 8.360 nan 0.000 0.412 90 L N 1.864 123.153 121.223 0.111 0.000 2.372 90 L HA 0.376 4.716 4.340 0.000 0.000 0.274 90 L C -1.057 175.898 176.870 0.142 0.000 0.988 90 L CA -0.072 54.833 54.840 0.108 0.000 0.833 90 L CB 1.923 44.034 42.059 0.086 0.000 1.236 90 L HN 0.366 nan 8.230 nan 0.000 0.410 91 T N 6.696 121.306 114.554 0.093 0.000 2.749 91 T HA 0.622 4.972 4.350 0.000 0.000 0.287 91 T C -0.096 174.654 174.700 0.083 0.000 0.970 91 T CA 0.021 62.169 62.100 0.080 0.000 0.980 91 T CB 0.408 69.308 68.868 0.053 0.000 0.924 91 T HN 0.428 nan 8.240 nan 0.000 0.456 92 I N 6.124 126.749 120.570 0.092 0.000 2.436 92 I HA 0.361 4.532 4.170 0.000 0.000 0.289 92 I C -2.119 174.031 176.117 0.055 0.000 1.010 92 I CA -2.842 58.510 61.300 0.086 0.000 1.098 92 I CB 2.456 40.530 38.000 0.125 0.000 1.266 92 I HN 0.337 nan 8.210 nan 0.000 0.434 93 P HA 0.097 nan 4.420 nan 0.000 0.272 93 P C 0.914 178.189 177.300 -0.041 0.000 1.223 93 P CA -0.110 63.032 63.100 0.069 0.000 0.784 93 P CB 0.947 32.768 31.700 0.202 0.000 0.923 94 I N -2.526 117.892 120.570 -0.253 0.000 2.756 94 I HA -0.141 4.029 4.170 0.000 0.000 0.262 94 I C 1.164 177.018 176.117 -0.439 0.000 1.225 94 I CA 1.275 62.341 61.300 -0.390 0.000 1.472 94 I CB -0.955 36.738 38.000 -0.511 0.000 1.094 94 I HN -0.013 nan 8.210 nan 0.000 0.454 95 F N 2.417 122.375 119.950 0.014 0.000 2.748 95 F HA 0.360 4.887 4.527 0.000 0.000 0.299 95 F C 1.790 177.598 175.800 0.014 0.000 1.154 95 F CA -0.060 57.947 58.000 0.012 0.000 1.446 95 F CB -0.651 38.355 39.000 0.010 0.000 1.112 95 F HN 0.018 nan 8.300 nan 0.000 0.584 96 A N 0.658 123.544 122.820 0.111 0.000 2.451 96 A HA 0.346 4.666 4.320 0.000 0.000 0.266 96 A C 0.721 178.338 177.584 0.054 0.000 1.119 96 A CA -0.088 51.999 52.037 0.084 0.000 0.786 96 A CB -0.240 18.802 19.000 0.069 0.000 1.061 96 A HN 0.144 nan 8.150 nan 0.000 0.503 97 T N 1.813 116.399 114.554 0.054 0.000 2.726 97 T HA 0.045 4.395 4.350 0.000 0.000 0.294 97 T C 1.551 176.269 174.700 0.029 0.000 1.013 97 T CA -0.097 62.026 62.100 0.039 0.000 0.996 97 T CB 0.252 69.144 68.868 0.039 0.000 1.016 97 T HN 0.722 nan 8.240 nan 0.000 0.529 98 N N 0.780 119.493 118.700 0.022 0.000 2.244 98 N HA -0.084 4.656 4.740 0.000 0.000 0.183 98 N C 2.192 177.709 175.510 0.011 0.000 1.016 98 N CA 1.278 54.338 53.050 0.017 0.000 0.866 98 N CB -0.383 38.112 38.487 0.014 0.000 0.980 98 N HN 0.613 nan 8.380 nan 0.000 0.430 99 S N -0.211 115.496 115.700 0.012 0.000 2.453 99 S HA -0.014 4.456 4.470 0.000 0.000 0.231 99 S C 1.334 175.939 174.600 0.009 0.000 1.005 99 S CA 0.694 58.899 58.200 0.008 0.000 0.949 99 S CB -0.015 63.190 63.200 0.009 0.000 0.774 99 S HN 0.089 nan 8.310 nan 0.000 0.510 100 D N 1.286 121.697 120.400 0.018 0.000 2.123 100 D HA 0.024 4.664 4.640 0.000 0.000 0.200 100 D C 1.948 178.256 176.300 0.014 0.000 0.976 100 D CA 0.882 54.895 54.000 0.021 0.000 0.831 100 D CB -0.562 40.260 40.800 0.036 0.000 0.974 100 D HN 0.432 nan 8.370 nan 0.000 0.469 101 C N 0.933 120.241 119.300 0.013 0.000 2.440 101 C HA -0.056 4.404 4.460 0.000 0.000 0.278 101 C C 2.496 177.474 174.990 -0.019 0.000 1.295 101 C CA 0.378 59.397 59.018 0.001 0.000 1.738 101 C CB -0.707 27.039 27.740 0.011 0.000 1.987 101 C HN 0.405 nan 8.230 nan 0.000 0.492 102 E N 0.261 120.452 120.200 -0.016 0.000 2.204 102 E HA -0.181 4.169 4.350 0.000 0.000 0.194 102 E C 1.894 178.479 176.600 -0.024 0.000 0.989 102 E CA 0.691 57.077 56.400 -0.024 0.000 0.824 102 E CB -0.160 29.530 29.700 -0.017 0.000 0.756 102 E HN 0.419 nan 8.360 nan 0.000 0.477 103 L N 0.709 121.923 121.223 -0.015 0.000 2.093 103 L HA -0.112 4.228 4.340 0.000 0.000 0.208 103 L C 1.924 178.783 176.870 -0.017 0.000 1.085 103 L CA 1.380 56.213 54.840 -0.012 0.000 0.755 103 L CB -0.145 41.913 42.059 -0.003 0.000 0.904 103 L HN 0.135 nan 8.230 nan 0.000 0.435 104 I N -2.156 118.402 120.570 -0.020 0.000 2.202 104 I HA -0.247 3.923 4.170 0.000 0.000 0.242 104 I C 2.287 178.376 176.117 -0.045 0.000 1.091 104 I CA 0.820 62.104 61.300 -0.027 0.000 1.368 104 I CB -0.366 37.618 38.000 -0.027 0.000 1.058 104 I HN -0.023 nan 8.210 nan 0.000 0.410 105 V N 1.044 120.923 119.914 -0.059 0.000 2.332 105 V HA -0.304 3.816 4.120 0.000 0.000 0.248 105 V C 2.404 178.464 176.094 -0.056 0.000 1.055 105 V CA 1.921 64.177 62.300 -0.073 0.000 1.038 105 V CB -0.721 31.051 31.823 -0.085 0.000 0.651 105 V HN 0.390 nan 8.190 nan 0.000 0.450 106 K N 0.186 120.561 120.400 -0.041 0.000 2.097 106 K HA -0.053 4.267 4.320 0.000 0.000 0.205 106 K C 2.280 178.863 176.600 -0.028 0.000 1.050 106 K CA 1.328 57.595 56.287 -0.033 0.000 0.938 106 K CB -0.400 32.085 32.500 -0.025 0.000 0.718 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 A N 1.092 123.897 122.820 -0.026 0.000 1.930 107 A HA -0.137 4.183 4.320 0.000 0.000 0.217 107 A C 2.072 179.642 177.584 -0.023 0.000 1.175 107 A CA 1.364 53.389 52.037 -0.020 0.000 0.627 107 A CB -0.405 18.586 19.000 -0.016 0.000 0.815 107 A HN 0.180 nan 8.150 nan 0.000 0.443 108 M N -1.175 118.406 119.600 -0.032 0.000 2.254 108 M HA -0.166 4.314 4.480 0.000 0.000 0.265 108 M C 2.340 178.620 176.300 -0.033 0.000 1.066 108 M CA 1.345 56.625 55.300 -0.034 0.000 1.123 108 M CB -0.326 32.244 32.600 -0.049 0.000 1.388 108 M HN 0.491 nan 8.290 nan 0.000 0.425 109 Q N -0.219 119.559 119.800 -0.037 0.000 2.123 109 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 109 Q C 2.235 178.220 176.000 -0.024 0.000 0.966 109 Q CA 1.347 57.130 55.803 -0.034 0.000 0.845 109 Q CB -0.258 28.458 28.738 -0.038 0.000 0.907 109 Q HN 0.649 nan 8.270 nan 0.000 0.439 110 G N 0.977 109.764 108.800 -0.022 0.000 2.408 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 110 G C 1.390 176.281 174.900 -0.015 0.000 1.150 110 G CA 0.419 45.509 45.100 -0.017 0.000 0.776 110 G HN 0.245 nan 8.290 nan 0.000 0.542 111 L N 0.181 121.395 121.223 -0.015 0.000 2.043 111 L HA 0.033 4.373 4.340 0.000 0.000 0.212 111 L C 2.232 179.096 176.870 -0.009 0.000 1.075 111 L CA 1.581 56.414 54.840 -0.011 0.000 0.752 111 L CB -0.130 41.922 42.059 -0.010 0.000 0.891 111 L HN 0.196 nan 8.230 nan 0.000 0.432 112 L N -0.960 120.257 121.223 -0.010 0.000 2.628 112 L HA 0.114 4.454 4.340 0.000 0.000 0.229 112 L C 0.929 177.795 176.870 -0.007 0.000 1.137 112 L CA -0.228 54.608 54.840 -0.007 0.000 0.909 112 L CB -0.367 41.688 42.059 -0.006 0.000 1.137 112 L HN 0.090 nan 8.230 nan 0.000 0.470 113 K N 1.181 121.575 120.400 -0.010 0.000 2.436 113 K HA -0.012 4.308 4.320 0.000 0.000 0.275 113 K C -0.270 176.326 176.600 -0.007 0.000 0.999 113 K CA -0.387 55.895 56.287 -0.010 0.000 0.980 113 K CB 0.558 33.051 32.500 -0.012 0.000 0.919 113 K HN -0.077 nan 8.250 nan 0.000 0.484 114 D N 1.850 122.247 120.400 -0.006 0.000 2.493 114 D HA 0.047 4.687 4.640 0.000 0.000 0.240 114 D C 1.065 177.361 176.300 -0.007 0.000 1.142 114 D CA 1.681 55.679 54.000 -0.004 0.000 0.872 114 D CB 0.878 41.677 40.800 -0.003 0.000 1.173 114 D HN 0.821 nan 8.370 nan 0.000 0.467 115 G N 2.716 111.511 108.800 -0.008 0.000 2.234 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 115 G C 0.607 175.497 174.900 -0.017 0.000 0.997 115 G CA -0.293 44.800 45.100 -0.012 0.000 0.623 115 G HN 0.514 nan 8.290 nan 0.000 0.514 116 N N 1.633 120.324 118.700 -0.015 0.000 2.467 116 N HA 0.421 5.161 4.740 0.000 0.000 0.262 116 N C -0.965 174.532 175.510 -0.022 0.000 1.234 116 N CA -1.252 51.787 53.050 -0.018 0.000 0.952 116 N CB 0.834 39.312 38.487 -0.015 0.000 1.158 116 N HN 0.026 nan 8.380 nan 0.000 0.463 117 P HA -0.166 nan 4.420 nan 0.000 0.214 117 P C 1.307 178.594 177.300 -0.022 0.000 1.172 117 P CA 1.372 64.451 63.100 -0.036 0.000 0.925 117 P CB 0.193 31.870 31.700 -0.038 0.000 0.793 118 I N -0.143 120.420 120.570 -0.012 0.000 2.127 118 I HA -0.170 4.000 4.170 0.000 0.000 0.241 118 I C -0.502 175.617 176.117 0.004 0.000 1.075 118 I CA 2.051 63.350 61.300 -0.001 0.000 1.334 118 I CB -1.910 36.091 38.000 0.001 0.000 1.040 118 I HN 0.111 nan 8.210 nan 0.000 0.405 119 P HA -0.082 nan 4.420 nan 0.000 0.222 119 P C 1.485 178.790 177.300 0.008 0.000 1.147 119 P CA 1.381 64.485 63.100 0.007 0.000 0.790 119 P CB 0.052 31.754 31.700 0.004 0.000 0.780 120 S N 0.244 115.945 115.700 0.001 0.000 2.377 120 S HA 0.020 4.490 4.470 0.000 0.000 0.223 120 S C 2.234 176.841 174.600 0.012 0.000 1.030 120 S CA 1.073 59.274 58.200 0.001 0.000 0.970 120 S CB -0.793 62.398 63.200 -0.016 0.000 0.830 120 S HN 0.182 nan 8.310 nan 0.000 0.473 121 A N 1.758 124.586 122.820 0.013 0.000 1.877 121 A HA -0.039 4.281 4.320 0.000 0.000 0.216 121 A C 2.052 179.658 177.584 0.037 0.000 1.186 121 A CA 1.207 53.266 52.037 0.036 0.000 0.620 121 A CB -0.783 18.239 19.000 0.036 0.000 0.822 121 A HN 0.463 nan 8.150 nan 0.000 0.443 122 I N -0.101 120.486 120.570 0.027 0.000 2.163 122 I HA -0.294 3.876 4.170 0.000 0.000 0.243 122 I C 2.861 178.994 176.117 0.027 0.000 1.085 122 I CA 1.234 62.549 61.300 0.026 0.000 1.347 122 I CB -0.360 37.654 38.000 0.025 0.000 1.044 122 I HN 0.343 nan 8.210 nan 0.000 0.408 123 A N 0.344 123.180 122.820 0.027 0.000 2.121 123 A HA 0.082 4.402 4.320 0.000 0.000 0.218 123 A C 2.082 179.684 177.584 0.029 0.000 1.154 123 A CA 1.568 53.622 52.037 0.029 0.000 0.679 123 A CB -0.483 18.532 19.000 0.026 0.000 0.795 123 A HN 0.460 nan 8.150 nan 0.000 0.458 124 A N -1.107 121.732 122.820 0.032 0.000 2.503 124 A HA 0.340 4.660 4.320 0.000 0.000 0.263 124 A C 0.530 178.135 177.584 0.034 0.000 1.258 124 A CA -0.103 51.956 52.037 0.036 0.000 0.936 124 A CB -0.269 18.760 19.000 0.048 0.000 1.070 124 A HN 0.381 nan 8.150 nan 0.000 0.522 125 N N 0.419 119.134 118.700 0.025 0.000 2.714 125 N HA -0.146 4.594 4.740 0.000 0.000 0.253 125 N C -0.212 175.312 175.510 0.023 0.000 1.024 125 N CA 1.276 54.334 53.050 0.013 0.000 0.726 125 N CB -0.978 37.509 38.487 -0.001 0.000 0.908 125 N HN 0.575 nan 8.380 nan 0.000 0.542 126 S N -1.830 113.897 115.700 0.045 0.000 2.697 126 S HA 0.855 5.325 4.470 0.000 0.000 0.289 126 S C 0.286 174.939 174.600 0.089 0.000 1.149 126 S CA 0.071 58.317 58.200 0.077 0.000 0.850 126 S CB 2.099 65.386 63.200 0.145 0.000 1.151 126 S HN 0.373 nan 8.310 nan 0.000 0.491 127 G N 0.546 109.423 108.800 0.129 0.000 2.753 127 G HA2 0.645 4.605 3.960 0.000 0.000 0.285 127 G HA3 0.645 4.605 3.960 0.000 0.000 0.285 127 G C -1.279 173.749 174.900 0.212 0.000 1.344 127 G CA -0.652 44.523 45.100 0.125 0.000 1.050 127 G HN 0.583 nan 8.290 nan 0.000 0.532 128 I N 0.432 121.091 120.570 0.149 0.000 2.396 128 I HA 0.526 4.696 4.170 0.000 0.000 0.292 128 I C -0.208 176.030 176.117 0.202 0.000 0.999 128 I CA -0.256 61.108 61.300 0.105 0.000 1.310 128 I CB 0.867 38.888 38.000 0.035 0.000 1.404 128 I HN 0.577 nan 8.210 nan 0.000 0.496 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758