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 2vzr_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPVDYQAEDA TIVQGAVESN HAGYTGTGFV NYDNVAGSSV EWTVTVPSAG DATA SEQUENCE TYDVVVRYAN GTTTSRPLDF SVNGSISASG VAFGSTGTWP AWTTKTVRVT DATA SEQUENCE LAAGVNKIKA VATTANGGPN VDKITL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.044 0.000 2.045 2 D CA 0.000 54.022 54.000 0.036 0.000 0.868 2 D CB 0.000 40.811 40.800 0.018 0.000 0.688 3 P HA 0.355 nan 4.420 nan 0.000 0.268 3 P C -0.752 176.542 177.300 -0.010 0.000 1.205 3 P CA -0.437 62.691 63.100 0.047 0.000 0.771 3 P CB 0.635 32.363 31.700 0.048 0.000 0.858 4 V N 2.244 122.128 119.914 -0.048 0.000 2.667 4 V HA 0.245 4.364 4.120 -0.000 0.000 0.308 4 V C -0.164 175.732 176.094 -0.330 0.000 1.048 4 V CA -0.642 61.519 62.300 -0.231 0.000 0.928 4 V CB 1.959 33.551 31.823 -0.384 0.000 1.004 4 V HN 0.474 nan 8.190 nan 0.000 0.444 5 D N 2.108 122.310 120.400 -0.330 0.000 2.277 5 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 5 D C -1.014 175.066 176.300 -0.365 0.000 1.134 5 D CA 0.312 54.179 54.000 -0.222 0.000 0.863 5 D CB 0.868 41.608 40.800 -0.099 0.000 1.143 5 D HN 0.451 nan 8.370 nan 0.000 0.458 6 Y N 2.103 122.431 120.300 0.048 0.000 2.575 6 Y HA 0.150 4.700 4.550 -0.001 0.000 0.326 6 Y C 0.556 176.632 175.900 0.294 0.000 0.979 6 Y CA -0.995 57.197 58.100 0.153 0.000 1.286 6 Y CB 0.830 39.370 38.460 0.132 0.000 1.093 6 Y HN 0.029 nan 8.280 nan 0.000 0.501 7 Q N 1.652 121.662 119.800 0.350 0.000 2.300 7 Q HA 0.099 4.438 4.340 -0.000 0.000 0.280 7 Q C 1.132 177.404 176.000 0.453 0.000 1.033 7 Q CA 0.373 56.374 55.803 0.329 0.000 0.903 7 Q CB 1.444 30.285 28.738 0.172 0.000 1.195 7 Q HN 0.932 nan 8.270 nan 0.000 0.386 8 A N 3.940 127.064 122.820 0.507 0.000 1.940 8 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 8 A C 1.662 179.243 177.584 -0.006 0.000 1.176 8 A CA 1.748 53.967 52.037 0.304 0.000 0.631 8 A CB -0.263 18.980 19.000 0.406 0.000 0.814 8 A HN 0.809 nan 8.150 nan 0.000 0.446 9 E N 0.040 120.264 120.200 0.040 0.000 2.409 9 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 9 E C 0.006 176.572 176.600 -0.056 0.000 1.024 9 E CA 1.286 57.656 56.400 -0.050 0.000 0.861 9 E CB -0.401 29.257 29.700 -0.070 0.000 0.788 9 E HN 0.561 nan 8.360 nan 0.000 0.521 10 D N 0.846 121.240 120.400 -0.009 0.000 2.349 10 D HA 0.233 4.872 4.640 -0.000 0.000 0.214 10 D C 0.578 176.850 176.300 -0.048 0.000 1.063 10 D CA 0.340 54.338 54.000 -0.003 0.000 0.847 10 D CB 0.567 41.407 40.800 0.066 0.000 0.933 10 D HN 0.264 nan 8.370 nan 0.000 0.513 11 A N 0.037 122.762 122.820 -0.158 0.000 2.247 11 A HA 0.539 4.858 4.320 -0.000 0.000 0.313 11 A C 0.282 177.695 177.584 -0.286 0.000 1.109 11 A CA -0.358 51.502 52.037 -0.295 0.000 0.890 11 A CB 0.449 18.986 19.000 -0.772 0.000 1.239 11 A HN -0.031 nan 8.150 nan 0.000 0.506 12 T N 1.283 115.660 114.554 -0.295 0.000 2.737 12 T HA 0.446 4.795 4.350 -0.000 0.000 0.296 12 T C -0.200 174.317 174.700 -0.305 0.000 0.922 12 T CA 0.664 62.622 62.100 -0.237 0.000 1.079 12 T CB -0.578 68.186 68.868 -0.173 0.000 0.892 12 T HN 0.336 nan 8.240 nan 0.000 0.514 13 I N 3.415 123.824 120.570 -0.268 0.000 2.377 13 I HA 0.460 4.629 4.170 -0.000 0.000 0.293 13 I C -0.360 175.614 176.117 -0.238 0.000 0.987 13 I CA -0.907 60.211 61.300 -0.303 0.000 1.185 13 I CB 1.748 39.580 38.000 -0.279 0.000 1.341 13 I HN 0.243 nan 8.210 nan 0.000 0.455 14 V N 5.658 125.417 119.914 -0.258 0.000 2.483 14 V HA 0.266 4.386 4.120 -0.000 0.000 0.297 14 V C -0.177 175.807 176.094 -0.182 0.000 1.027 14 V CA -0.510 61.680 62.300 -0.184 0.000 0.855 14 V CB 1.304 33.038 31.823 -0.148 0.000 0.995 14 V HN 0.867 nan 8.190 nan 0.000 0.424 15 Q N 2.150 121.870 119.800 -0.133 0.000 2.453 15 Q HA -0.183 4.157 4.340 -0.000 0.000 0.330 15 Q C 0.365 176.288 176.000 -0.128 0.000 1.417 15 Q CA 0.946 56.688 55.803 -0.102 0.000 0.902 15 Q CB -0.845 27.855 28.738 -0.063 0.000 1.154 15 Q HN 1.123 nan 8.270 nan 0.000 0.395 16 G N -1.272 107.434 108.800 -0.156 0.000 2.600 16 G HA2 0.857 4.817 3.960 -0.000 0.000 0.293 16 G HA3 0.857 4.817 3.960 -0.000 0.000 0.293 16 G C -1.915 172.901 174.900 -0.140 0.000 1.408 16 G CA -0.115 44.888 45.100 -0.162 0.000 0.782 16 G HN 0.546 nan 8.290 nan 0.000 0.482 17 A N -0.819 121.927 122.820 -0.124 0.000 2.520 17 A HA 0.708 5.027 4.320 -0.000 0.000 0.298 17 A C -0.870 176.616 177.584 -0.163 0.000 1.051 17 A CA -0.486 51.472 52.037 -0.131 0.000 0.690 17 A CB 1.771 20.705 19.000 -0.111 0.000 1.281 17 A HN 1.418 nan 8.150 nan 0.000 0.402 18 V N 2.509 122.308 119.914 -0.192 0.000 2.470 18 V HA 0.296 4.415 4.120 -0.000 0.000 0.276 18 V C 0.280 176.157 176.094 -0.362 0.000 1.040 18 V CA 0.551 62.693 62.300 -0.263 0.000 1.008 18 V CB 0.324 32.018 31.823 -0.216 0.000 0.990 18 V HN 0.943 nan 8.190 nan 0.000 0.477 19 E N 2.696 122.513 120.200 -0.638 0.000 2.410 19 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 19 E C -0.431 175.449 176.600 -1.200 0.000 0.937 19 E CA -0.438 55.510 56.400 -0.752 0.000 0.793 19 E CB 2.222 31.585 29.700 -0.561 0.000 1.314 19 E HN 0.649 nan 8.360 nan 0.000 0.447 20 S N -0.323 114.958 115.700 -0.700 0.000 2.968 20 S HA 0.033 4.502 4.470 -0.000 0.000 0.243 20 S C 0.078 174.754 174.600 0.127 0.000 0.799 20 S CA -0.624 57.299 58.200 -0.461 0.000 1.101 20 S CB -0.508 62.425 63.200 -0.445 0.000 1.313 20 S HN 0.561 nan 8.310 nan 0.000 0.521 21 N N 0.925 119.706 118.700 0.135 0.000 2.280 21 N HA 0.044 4.783 4.740 -0.000 0.000 0.192 21 N C -0.371 175.134 175.510 -0.008 0.000 1.109 21 N CA 0.037 53.109 53.050 0.038 0.000 0.855 21 N CB -0.284 38.119 38.487 -0.140 0.000 0.974 21 N HN 0.510 nan 8.380 nan 0.000 0.482 22 H N 0.506 119.925 119.070 0.580 0.000 2.489 22 H HA 0.554 5.110 4.556 -0.000 0.000 0.343 22 H C -0.168 175.515 175.328 0.592 0.000 1.086 22 H CA -1.026 55.291 56.048 0.450 0.000 1.198 22 H CB 2.001 31.921 29.762 0.262 0.000 1.490 22 H HN 0.181 nan 8.280 nan 0.000 0.504 23 A N 1.153 124.267 122.820 0.490 0.000 2.406 23 A HA 0.448 4.768 4.320 -0.000 0.000 0.243 23 A C 1.347 179.183 177.584 0.420 0.000 1.082 23 A CA 0.692 52.921 52.037 0.319 0.000 0.786 23 A CB -0.289 18.819 19.000 0.180 0.000 1.029 23 A HN 1.043 nan 8.150 nan 0.000 0.495 24 G N -0.862 107.981 108.800 0.072 0.000 2.195 24 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 24 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 24 G C 0.174 174.835 174.900 -0.399 0.000 0.990 24 G CA 0.430 45.557 45.100 0.045 0.000 0.639 24 G HN 1.969 nan 8.290 nan 0.000 0.514 25 Y N 1.933 122.058 120.300 -0.291 0.000 2.511 25 Y HA 0.553 5.102 4.550 -0.001 0.000 0.347 25 Y C 0.867 176.602 175.900 -0.274 0.000 1.257 25 Y CA -0.157 57.595 58.100 -0.580 0.000 1.469 25 Y CB 0.055 38.482 38.460 -0.055 0.000 1.353 25 Y HN 0.475 nan 8.280 nan 0.000 0.617 26 T N -1.068 113.457 114.554 -0.047 0.000 2.949 26 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 26 T C 0.576 175.369 174.700 0.155 0.000 1.034 26 T CA -0.279 61.830 62.100 0.016 0.000 1.018 26 T CB 1.056 69.897 68.868 -0.045 0.000 1.135 26 T HN 1.869 nan 8.240 nan 0.000 0.532 27 G N 1.003 109.867 108.800 0.108 0.000 2.552 27 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 27 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 27 G C 0.840 175.852 174.900 0.187 0.000 1.234 27 G CA 1.073 46.241 45.100 0.114 0.000 0.944 27 G HN 1.931 nan 8.290 nan 0.000 0.568 28 T N -1.493 113.128 114.554 0.112 0.000 3.081 28 T HA 0.562 4.912 4.350 -0.000 0.000 0.250 28 T C 1.366 176.012 174.700 -0.090 0.000 1.100 28 T CA 1.409 63.559 62.100 0.083 0.000 1.038 28 T CB 0.358 69.235 68.868 0.015 0.000 0.962 28 T HN 2.414 nan 8.240 nan 0.000 0.516 29 G N 0.996 109.657 108.800 -0.232 0.000 2.435 29 G HA2 0.487 4.447 3.960 -0.000 0.000 0.228 29 G HA3 0.487 4.447 3.960 -0.000 0.000 0.228 29 G C -1.768 172.942 174.900 -0.317 0.000 1.198 29 G CA -0.525 44.113 45.100 -0.770 0.000 0.948 29 G HN 0.580 nan 8.290 nan 0.000 0.487 30 F N -1.875 117.933 119.950 -0.237 0.000 2.745 30 F HA 0.817 5.343 4.527 -0.001 0.000 0.316 30 F C -0.986 174.843 175.800 0.049 0.000 1.155 30 F CA -1.510 56.498 58.000 0.014 0.000 0.937 30 F CB 1.330 40.470 39.000 0.233 0.000 1.361 30 F HN 0.437 nan 8.300 nan 0.000 0.472 31 V N 2.192 122.335 119.914 0.381 0.000 2.407 31 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 31 V C -0.650 175.716 176.094 0.452 0.000 1.037 31 V CA -0.563 61.871 62.300 0.224 0.000 0.900 31 V CB 1.193 33.057 31.823 0.067 0.000 0.983 31 V HN 0.728 nan 8.190 nan 0.000 0.459 32 N N 4.279 123.135 118.700 0.259 0.000 2.439 32 N HA 0.215 4.955 4.740 -0.000 0.000 0.249 32 N C -0.925 174.699 175.510 0.190 0.000 1.003 32 N CA -0.349 52.868 53.050 0.279 0.000 0.942 32 N CB 0.380 38.969 38.487 0.169 0.000 1.115 32 N HN 0.452 nan 8.380 nan 0.000 0.505 33 Y N 1.638 121.969 120.300 0.053 0.000 2.511 33 Y HA 0.029 4.578 4.550 -0.001 0.000 0.332 33 Y C 0.795 176.693 175.900 -0.003 0.000 1.177 33 Y CA 0.133 58.239 58.100 0.010 0.000 1.422 33 Y CB 0.302 38.769 38.460 0.013 0.000 1.271 33 Y HN 0.432 nan 8.280 nan 0.000 0.550 34 D N 2.126 122.582 120.400 0.093 0.000 2.472 34 D HA -0.099 4.541 4.640 -0.000 0.000 0.237 34 D C -0.041 176.314 176.300 0.092 0.000 1.141 34 D CA 0.302 54.338 54.000 0.060 0.000 0.875 34 D CB 0.340 41.148 40.800 0.014 0.000 1.192 34 D HN 0.516 nan 8.370 nan 0.000 0.450 35 N N 0.995 119.734 118.700 0.064 0.000 2.819 35 N HA 0.203 4.943 4.740 -0.000 0.000 0.284 35 N C -0.794 174.747 175.510 0.052 0.000 1.196 35 N CA -0.073 53.016 53.050 0.065 0.000 1.114 35 N CB 0.706 39.227 38.487 0.056 0.000 1.437 35 N HN 0.036 nan 8.380 nan 0.000 0.518 36 V N 0.717 120.666 119.914 0.060 0.000 3.023 36 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 36 V C -1.034 175.092 176.094 0.054 0.000 1.324 36 V CA -0.795 61.531 62.300 0.045 0.000 0.979 36 V CB 1.923 33.764 31.823 0.030 0.000 1.093 36 V HN 0.472 nan 8.190 nan 0.000 0.434 37 A N 3.520 126.365 122.820 0.041 0.000 2.511 37 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 37 A C 1.486 179.092 177.584 0.037 0.000 1.069 37 A CA 0.948 53.009 52.037 0.041 0.000 0.763 37 A CB 0.032 19.050 19.000 0.030 0.000 1.001 37 A HN 2.676 nan 8.150 nan 0.000 0.498 38 G N 1.035 109.861 108.800 0.043 0.000 2.232 38 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 38 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 38 G C 0.570 175.483 174.900 0.022 0.000 0.996 38 G CA 0.511 45.627 45.100 0.026 0.000 0.626 38 G HN 2.052 nan 8.290 nan 0.000 0.509 39 S N 0.414 116.150 115.700 0.059 0.000 2.560 39 S HA 0.585 5.055 4.470 -0.000 0.000 0.284 39 S C 0.282 174.889 174.600 0.012 0.000 1.327 39 S CA 0.834 59.051 58.200 0.029 0.000 1.055 39 S CB 1.666 64.946 63.200 0.133 0.000 0.868 39 S HN 2.095 nan 8.310 nan 0.000 0.506 40 S N 0.651 116.201 115.700 -0.250 0.000 2.570 40 S HA 0.719 5.189 4.470 -0.000 0.000 0.270 40 S C -1.199 173.104 174.600 -0.495 0.000 1.149 40 S CA -0.902 57.148 58.200 -0.250 0.000 0.837 40 S CB 1.227 64.358 63.200 -0.115 0.000 1.124 40 S HN 0.820 nan 8.310 nan 0.000 0.465 41 V N 1.185 120.840 119.914 -0.431 0.000 2.709 41 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 41 V C -0.677 175.074 176.094 -0.572 0.000 1.062 41 V CA -0.490 61.426 62.300 -0.641 0.000 0.901 41 V CB 1.661 32.945 31.823 -0.899 0.000 1.003 41 V HN 1.023 nan 8.190 nan 0.000 0.425 42 E N 3.947 123.824 120.200 -0.538 0.000 2.216 42 E HA 0.327 4.676 4.350 -0.000 0.000 0.260 42 E C -1.532 174.926 176.600 -0.238 0.000 0.880 42 E CA -0.554 55.705 56.400 -0.235 0.000 0.765 42 E CB 1.174 30.801 29.700 -0.120 0.000 1.174 42 E HN 0.664 nan 8.360 nan 0.000 0.417 43 W N 2.895 124.176 121.300 -0.032 0.000 2.417 43 W HA 0.284 4.944 4.660 -0.000 0.000 0.317 43 W C -0.274 176.177 176.519 -0.114 0.000 1.121 43 W CA -0.794 56.518 57.345 -0.055 0.000 1.208 43 W CB 2.066 31.488 29.460 -0.065 0.000 1.253 43 W HN 0.375 nan 8.180 nan 0.000 0.533 44 T N 3.009 117.619 114.554 0.093 0.000 2.744 44 T HA 0.347 4.696 4.350 -0.000 0.000 0.291 44 T C 0.060 174.668 174.700 -0.154 0.000 0.957 44 T CA -0.408 61.687 62.100 -0.008 0.000 1.002 44 T CB 0.968 69.846 68.868 0.016 0.000 0.919 44 T HN 0.292 nan 8.240 nan 0.000 0.468 45 V N 1.347 121.095 119.914 -0.276 0.000 3.074 45 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 45 V C -0.513 175.471 176.094 -0.183 0.000 1.117 45 V CA -0.764 61.206 62.300 -0.549 0.000 1.014 45 V CB 2.348 33.687 31.823 -0.805 0.000 1.057 45 V HN 0.748 nan 8.190 nan 0.000 0.438 46 T N 2.612 117.143 114.554 -0.038 0.000 2.879 46 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 46 T C -0.514 174.187 174.700 0.002 0.000 0.993 46 T CA -0.329 61.775 62.100 0.006 0.000 0.975 46 T CB 1.300 70.208 68.868 0.067 0.000 0.981 46 T HN 1.507 nan 8.240 nan 0.000 0.439 47 V N 1.606 121.482 119.914 -0.064 0.000 2.914 47 V HA 0.724 4.843 4.120 -0.000 0.000 0.314 47 V C -2.248 173.868 176.094 0.037 0.000 1.084 47 V CA -2.453 59.805 62.300 -0.069 0.000 0.963 47 V CB 2.092 33.676 31.823 -0.398 0.000 1.025 47 V HN 0.514 nan 8.190 nan 0.000 0.432 48 P HA 0.105 nan 4.420 nan 0.000 0.227 48 P C 0.402 177.769 177.300 0.112 0.000 1.161 48 P CA 0.986 64.146 63.100 0.100 0.000 0.788 48 P CB 0.273 32.033 31.700 0.101 0.000 0.822 49 S N -1.765 114.044 115.700 0.183 0.000 2.556 49 S HA 0.714 5.183 4.470 -0.000 0.000 0.271 49 S C -0.568 174.167 174.600 0.225 0.000 1.135 49 S CA -0.916 57.379 58.200 0.157 0.000 0.858 49 S CB 1.638 64.901 63.200 0.105 0.000 1.114 49 S HN 0.187 nan 8.310 nan 0.000 0.468 50 A N 0.993 123.899 122.820 0.142 0.000 2.511 50 A HA 0.746 5.066 4.320 -0.000 0.000 0.242 50 A C 0.953 178.618 177.584 0.135 0.000 1.069 50 A CA 0.542 52.665 52.037 0.142 0.000 0.763 50 A CB -0.707 18.340 19.000 0.079 0.000 1.001 50 A HN 2.301 nan 8.150 nan 0.000 0.498 51 G N 0.104 109.006 108.800 0.171 0.000 2.341 51 G HA2 0.432 4.392 3.960 -0.000 0.000 0.293 51 G HA3 0.432 4.392 3.960 -0.000 0.000 0.293 51 G C -0.756 174.207 174.900 0.104 0.000 1.298 51 G CA -0.237 44.896 45.100 0.056 0.000 0.868 51 G HN 0.910 nan 8.290 nan 0.000 0.540 52 T N 1.122 115.660 114.554 -0.026 0.000 2.744 52 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 52 T C -1.004 173.647 174.700 -0.083 0.000 0.957 52 T CA 0.205 62.319 62.100 0.022 0.000 1.002 52 T CB 0.568 69.431 68.868 -0.008 0.000 0.919 52 T HN 0.349 nan 8.240 nan 0.000 0.468 53 Y N 1.215 121.504 120.300 -0.018 0.000 2.387 53 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 53 Y C 0.623 176.501 175.900 -0.036 0.000 1.133 53 Y CA -1.244 56.845 58.100 -0.019 0.000 1.152 53 Y CB 0.929 39.382 38.460 -0.012 0.000 1.215 53 Y HN 0.502 nan 8.280 nan 0.000 0.466 54 D N 2.436 122.889 120.400 0.087 0.000 2.359 54 D HA 0.152 4.791 4.640 -0.000 0.000 0.250 54 D C -0.769 175.562 176.300 0.051 0.000 1.264 54 D CA 0.176 54.197 54.000 0.035 0.000 0.911 54 D CB 0.823 41.629 40.800 0.010 0.000 1.056 54 D HN 0.140 nan 8.370 nan 0.000 0.499 55 V N 3.767 123.679 119.914 -0.004 0.000 2.353 55 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 55 V C 0.504 176.572 176.094 -0.043 0.000 1.049 55 V CA -0.654 61.625 62.300 -0.034 0.000 0.896 55 V CB 1.399 33.165 31.823 -0.096 0.000 1.025 55 V HN 0.192 nan 8.190 nan 0.000 0.475 56 V N 6.741 126.655 119.914 0.001 0.000 2.389 56 V HA 0.222 4.342 4.120 -0.000 0.000 0.264 56 V C 0.190 176.325 176.094 0.068 0.000 1.049 56 V CA -0.326 61.997 62.300 0.037 0.000 0.932 56 V CB 1.384 33.236 31.823 0.049 0.000 1.011 56 V HN 0.595 nan 8.190 nan 0.000 0.475 57 V N 6.363 126.369 119.914 0.153 0.000 2.364 57 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 57 V C 0.402 176.746 176.094 0.417 0.000 1.036 57 V CA -0.602 61.858 62.300 0.267 0.000 0.880 57 V CB 1.132 33.214 31.823 0.431 0.000 0.991 57 V HN 0.829 nan 8.190 nan 0.000 0.460 58 R N 4.820 125.526 120.500 0.344 0.000 2.229 58 R HA 0.562 4.901 4.340 -0.000 0.000 0.328 58 R C -1.098 175.535 176.300 0.556 0.000 1.009 58 R CA -0.373 55.950 56.100 0.372 0.000 0.864 58 R CB 0.761 31.176 30.300 0.191 0.000 1.085 58 R HN 0.805 nan 8.270 nan 0.000 0.453 59 Y N 0.840 121.431 120.300 0.486 0.000 2.655 59 Y HA 0.815 5.364 4.550 -0.001 0.000 0.336 59 Y C -1.796 174.267 175.900 0.273 0.000 1.154 59 Y CA -1.249 57.125 58.100 0.457 0.000 1.055 59 Y CB 1.325 39.930 38.460 0.242 0.000 1.295 59 Y HN 0.553 nan 8.280 nan 0.000 0.465 60 A N 2.109 124.891 122.820 -0.064 0.000 2.475 60 A HA 0.678 4.998 4.320 -0.000 0.000 0.301 60 A C -1.869 175.632 177.584 -0.139 0.000 1.059 60 A CA -0.786 50.983 52.037 -0.446 0.000 0.710 60 A CB 1.684 20.026 19.000 -1.097 0.000 1.288 60 A HN 0.783 nan 8.150 nan 0.000 0.408 61 N N 1.095 119.547 118.700 -0.412 0.000 2.607 61 N HA 0.317 5.057 4.740 -0.000 0.000 0.271 61 N C 0.055 174.907 175.510 -1.096 0.000 1.142 61 N CA 0.265 52.939 53.050 -0.626 0.000 0.810 61 N CB 1.388 39.812 38.487 -0.105 0.000 1.306 61 N HN 0.827 nan 8.380 nan 0.000 0.536 62 G N 1.635 109.015 108.800 -2.366 0.000 3.452 62 G HA2 0.194 4.154 3.960 -0.000 0.000 0.258 62 G HA3 0.194 4.154 3.960 -0.000 0.000 0.258 62 G C 0.218 174.597 174.900 -0.869 0.000 1.305 62 G CA 0.294 44.330 45.100 -1.773 0.000 1.514 62 G HN 0.581 nan 8.290 nan 0.000 0.593 63 T N -4.546 109.683 114.554 -0.541 0.000 2.865 63 T HA 0.472 4.822 4.350 -0.000 0.000 0.294 63 T C 1.066 175.673 174.700 -0.155 0.000 1.119 63 T CA 0.257 62.230 62.100 -0.213 0.000 1.007 63 T CB 1.663 70.494 68.868 -0.061 0.000 1.225 63 T HN 0.098 nan 8.240 nan 0.000 0.515 64 T N -1.572 112.932 114.554 -0.082 0.000 3.107 64 T HA 0.249 4.598 4.350 -0.000 0.000 0.249 64 T C 0.476 175.155 174.700 -0.035 0.000 1.096 64 T CA -0.028 62.036 62.100 -0.061 0.000 1.012 64 T CB -0.428 68.415 68.868 -0.043 0.000 0.977 64 T HN 0.661 nan 8.240 nan 0.000 0.527 65 T N 2.428 116.968 114.554 -0.024 0.000 2.771 65 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 65 T C -0.050 174.655 174.700 0.007 0.000 0.982 65 T CA -0.487 61.612 62.100 -0.002 0.000 0.978 65 T CB 1.578 70.454 68.868 0.014 0.000 0.930 65 T HN 0.278 nan 8.240 nan 0.000 0.447 66 S N 2.847 118.555 115.700 0.013 0.000 2.560 66 S HA 0.184 4.654 4.470 -0.000 0.000 0.284 66 S C 0.077 174.707 174.600 0.049 0.000 1.327 66 S CA -0.278 57.941 58.200 0.032 0.000 1.055 66 S CB 0.153 63.363 63.200 0.017 0.000 0.868 66 S HN 0.526 nan 8.310 nan 0.000 0.506 67 R N 4.431 124.980 120.500 0.082 0.000 2.320 67 R HA 0.378 4.717 4.340 -0.000 0.000 0.319 67 R C -2.591 173.785 176.300 0.128 0.000 0.969 67 R CA -1.861 54.281 56.100 0.070 0.000 0.857 67 R CB 1.626 31.944 30.300 0.030 0.000 1.160 67 R HN 0.514 nan 8.270 nan 0.000 0.491 68 P HA 0.227 nan 4.420 nan 0.000 0.282 68 P C -0.759 176.621 177.300 0.134 0.000 1.249 68 P CA -0.269 62.925 63.100 0.156 0.000 0.806 68 P CB 1.333 33.087 31.700 0.091 0.000 0.984 69 L N 1.969 123.334 121.223 0.237 0.000 2.370 69 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 69 L C -0.152 176.818 176.870 0.166 0.000 1.002 69 L CA -0.832 54.071 54.840 0.105 0.000 0.818 69 L CB 1.900 43.933 42.059 -0.044 0.000 1.325 69 L HN 0.167 nan 8.230 nan 0.000 0.418 70 D N 1.545 121.973 120.400 0.047 0.000 2.233 70 D HA 0.443 5.083 4.640 -0.000 0.000 0.240 70 D C -0.857 175.452 176.300 0.014 0.000 1.074 70 D CA 0.077 54.144 54.000 0.111 0.000 0.838 70 D CB 1.319 42.164 40.800 0.075 0.000 1.124 70 D HN 0.034 nan 8.370 nan 0.000 0.475 71 F N 1.272 121.291 119.950 0.115 0.000 2.404 71 F HA 0.419 4.946 4.527 -0.000 0.000 0.339 71 F C 1.063 176.916 175.800 0.089 0.000 1.105 71 F CA -0.417 57.655 58.000 0.121 0.000 1.087 71 F CB 1.310 40.378 39.000 0.114 0.000 1.143 71 F HN 0.146 nan 8.300 nan 0.000 0.491 72 S N 1.174 117.005 115.700 0.218 0.000 2.618 72 S HA 0.894 5.364 4.470 -0.000 0.000 0.277 72 S C -1.553 173.127 174.600 0.132 0.000 1.138 72 S CA -0.869 57.420 58.200 0.147 0.000 0.844 72 S CB 1.891 65.146 63.200 0.091 0.000 1.127 72 S HN 0.316 nan 8.310 nan 0.000 0.474 73 V N 2.299 122.270 119.914 0.095 0.000 2.482 73 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 73 V C -0.482 175.641 176.094 0.049 0.000 1.026 73 V CA -0.766 61.576 62.300 0.071 0.000 0.856 73 V CB 0.826 32.686 31.823 0.061 0.000 1.001 73 V HN 1.037 nan 8.190 nan 0.000 0.424 74 N N 3.830 122.553 118.700 0.038 0.000 2.740 74 N HA -0.199 4.540 4.740 -0.000 0.000 0.248 74 N C 1.189 176.714 175.510 0.026 0.000 1.062 74 N CA 1.854 54.919 53.050 0.026 0.000 0.704 74 N CB -1.009 37.490 38.487 0.021 0.000 0.968 74 N HN 1.583 nan 8.380 nan 0.000 0.547 75 G N -2.513 106.304 108.800 0.030 0.000 2.184 75 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.264 75 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.264 75 G C 0.034 174.954 174.900 0.033 0.000 0.975 75 G CA 0.575 45.691 45.100 0.027 0.000 0.642 75 G HN 0.587 nan 8.290 nan 0.000 0.536 76 S N 0.016 115.740 115.700 0.041 0.000 2.433 76 S HA 0.583 5.052 4.470 -0.000 0.000 0.310 76 S C 0.264 174.900 174.600 0.060 0.000 1.097 76 S CA -0.547 57.679 58.200 0.044 0.000 1.103 76 S CB 1.562 64.786 63.200 0.040 0.000 0.992 76 S HN 0.655 nan 8.310 nan 0.000 0.469 77 I N 3.711 124.318 120.570 0.060 0.000 2.741 77 I HA -0.026 4.144 4.170 -0.000 0.000 0.288 77 I C 1.017 177.185 176.117 0.086 0.000 1.192 77 I CA 1.135 62.483 61.300 0.079 0.000 1.426 77 I CB 0.642 38.682 38.000 0.068 0.000 1.367 77 I HN 0.652 nan 8.210 nan 0.000 0.563 78 S N 5.512 121.285 115.700 0.121 0.000 2.545 78 S HA 0.550 5.020 4.470 -0.000 0.000 0.232 78 S C 0.180 174.839 174.600 0.099 0.000 1.070 78 S CA 0.316 58.581 58.200 0.109 0.000 0.923 78 S CB 0.347 63.627 63.200 0.133 0.000 0.806 78 S HN 0.827 nan 8.310 nan 0.000 0.506 79 A N 1.143 124.058 122.820 0.159 0.000 2.488 79 A HA 0.715 5.034 4.320 -0.000 0.000 0.295 79 A C -0.763 176.934 177.584 0.187 0.000 1.045 79 A CA -0.461 51.658 52.037 0.136 0.000 0.703 79 A CB 1.659 20.710 19.000 0.086 0.000 1.271 79 A HN 0.081 nan 8.150 nan 0.000 0.400 80 S N 1.560 117.332 115.700 0.120 0.000 2.498 80 S HA 0.572 5.042 4.470 -0.000 0.000 0.317 80 S C 0.737 175.393 174.600 0.094 0.000 1.090 80 S CA 0.727 58.991 58.200 0.108 0.000 1.089 80 S CB 0.656 63.898 63.200 0.070 0.000 0.997 80 S HN 2.653 nan 8.310 nan 0.000 0.470 81 G N 3.213 112.079 108.800 0.110 0.000 2.298 81 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.287 81 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.287 81 G C -0.077 174.866 174.900 0.072 0.000 1.075 81 G CA 0.059 45.210 45.100 0.085 0.000 0.960 81 G HN 1.133 nan 8.290 nan 0.000 0.502 82 V N 0.445 120.439 119.914 0.135 0.000 2.421 82 V HA 0.487 4.607 4.120 -0.000 0.000 0.271 82 V C 1.098 177.178 176.094 -0.023 0.000 1.031 82 V CA 0.208 62.526 62.300 0.031 0.000 1.032 82 V CB 0.740 32.640 31.823 0.127 0.000 1.009 82 V HN 1.211 nan 8.190 nan 0.000 0.477 83 A N 6.218 128.939 122.820 -0.164 0.000 2.309 83 A HA 0.716 5.035 4.320 -0.000 0.000 0.290 83 A C -0.633 176.763 177.584 -0.315 0.000 1.206 83 A CA -0.275 51.694 52.037 -0.112 0.000 0.850 83 A CB -0.080 18.875 19.000 -0.074 0.000 1.118 83 A HN 0.646 nan 8.150 nan 0.000 0.523 84 F N 2.710 122.571 119.950 -0.149 0.000 2.308 84 F HA 0.466 4.992 4.527 -0.000 0.000 0.370 84 F C 1.225 176.974 175.800 -0.084 0.000 1.100 84 F CA -0.099 57.726 58.000 -0.292 0.000 1.108 84 F CB 1.375 40.069 39.000 -0.510 0.000 1.293 84 F HN 0.712 nan 8.300 nan 0.000 0.478 85 G N 0.968 109.831 108.800 0.105 0.000 2.621 85 G HA2 0.228 4.187 3.960 -0.000 0.000 0.271 85 G HA3 0.228 4.187 3.960 -0.000 0.000 0.271 85 G C -0.134 174.840 174.900 0.123 0.000 1.236 85 G CA -0.604 44.550 45.100 0.091 0.000 0.958 85 G HN 0.504 nan 8.290 nan 0.000 0.512 86 S N -1.599 114.106 115.700 0.009 0.000 2.560 86 S HA 0.234 4.703 4.470 -0.000 0.000 0.284 86 S C 1.494 176.034 174.600 -0.100 0.000 1.327 86 S CA 0.451 58.600 58.200 -0.084 0.000 1.055 86 S CB 0.460 63.594 63.200 -0.110 0.000 0.868 86 S HN 0.908 nan 8.310 nan 0.000 0.506 87 T N 1.340 115.761 114.554 -0.222 0.000 3.129 87 T HA 0.482 4.832 4.350 -0.000 0.000 0.267 87 T C 1.412 175.945 174.700 -0.277 0.000 1.018 87 T CA 0.460 62.405 62.100 -0.259 0.000 0.903 87 T CB -0.062 68.585 68.868 -0.369 0.000 1.067 87 T HN 1.295 nan 8.240 nan 0.000 0.549 88 G N 1.826 110.460 108.800 -0.277 0.000 3.444 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.222 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.222 88 G C 0.383 175.095 174.900 -0.314 0.000 1.358 88 G CA 0.720 45.677 45.100 -0.239 0.000 0.880 88 G HN 1.456 nan 8.290 nan 0.000 0.555 89 T N -3.540 110.795 114.554 -0.364 0.000 2.901 89 T HA 0.552 4.902 4.350 -0.000 0.000 0.293 89 T C 0.533 174.897 174.700 -0.560 0.000 1.084 89 T CA 0.155 62.016 62.100 -0.399 0.000 1.008 89 T CB 1.583 70.335 68.868 -0.194 0.000 1.170 89 T HN 0.368 nan 8.240 nan 0.000 0.509 90 W N 0.339 121.373 121.300 -0.442 0.000 2.388 90 W HA 0.160 4.820 4.660 -0.001 0.000 0.294 90 W C -1.151 174.869 176.519 -0.832 0.000 1.212 90 W CA 0.607 57.496 57.345 -0.760 0.000 1.271 90 W CB -1.306 27.419 29.460 -1.225 0.000 1.126 90 W HN 0.591 nan 8.180 nan 0.000 0.535 91 P HA 0.005 nan 4.420 nan 0.000 0.242 91 P C 0.263 177.396 177.300 -0.277 0.000 1.197 91 P CA 0.950 63.952 63.100 -0.165 0.000 0.765 91 P CB -0.059 31.702 31.700 0.102 0.000 0.936 92 A N -0.107 122.483 122.820 -0.383 0.000 3.056 92 A HA 0.194 4.514 4.320 -0.000 0.000 0.274 92 A C -0.447 176.950 177.584 -0.312 0.000 1.661 92 A CA -0.701 51.183 52.037 -0.255 0.000 1.363 92 A CB -1.398 17.469 19.000 -0.221 0.000 1.139 92 A HN 0.080 nan 8.150 nan 0.000 0.598 93 W N 0.459 121.682 121.300 -0.129 0.000 2.193 93 W HA 0.414 5.074 4.660 -0.001 0.000 0.338 93 W C 1.031 177.423 176.519 -0.212 0.000 1.310 93 W CA 0.804 58.047 57.345 -0.171 0.000 1.243 93 W CB 0.630 30.042 29.460 -0.080 0.000 1.165 93 W HN 0.433 nan 8.180 nan 0.000 0.566 94 T N 0.349 114.820 114.554 -0.139 0.000 2.696 94 T HA 0.654 5.003 4.350 -0.000 0.000 0.291 94 T C -0.573 174.084 174.700 -0.073 0.000 1.095 94 T CA -0.587 61.431 62.100 -0.137 0.000 1.026 94 T CB 1.079 69.832 68.868 -0.191 0.000 1.390 94 T HN 0.400 nan 8.240 nan 0.000 0.513 95 T N -0.032 114.575 114.554 0.088 0.000 2.907 95 T HA 0.763 5.112 4.350 -0.000 0.000 0.292 95 T C -1.086 173.820 174.700 0.343 0.000 1.043 95 T CA -0.861 61.396 62.100 0.262 0.000 1.003 95 T CB 1.816 70.783 68.868 0.165 0.000 1.084 95 T HN 0.659 nan 8.240 nan 0.000 0.483 96 K N 1.051 121.675 120.400 0.372 0.000 2.468 96 K HA 0.513 4.832 4.320 -0.000 0.000 0.252 96 K C -1.160 175.469 176.600 0.050 0.000 0.932 96 K CA -0.549 55.826 56.287 0.147 0.000 0.794 96 K CB 2.077 34.553 32.500 -0.041 0.000 1.241 96 K HN 0.762 nan 8.250 nan 0.000 0.428 97 T N 2.722 117.260 114.554 -0.027 0.000 2.771 97 T HA 0.322 4.672 4.350 -0.000 0.000 0.291 97 T C -0.627 173.986 174.700 -0.145 0.000 0.954 97 T CA -0.526 61.539 62.100 -0.060 0.000 1.045 97 T CB 1.069 69.915 68.868 -0.037 0.000 0.917 97 T HN 0.258 nan 8.240 nan 0.000 0.484 98 V N 4.733 124.524 119.914 -0.205 0.000 2.495 98 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 98 V C 0.181 176.155 176.094 -0.200 0.000 1.031 98 V CA -1.188 60.926 62.300 -0.310 0.000 0.871 98 V CB 1.663 33.070 31.823 -0.693 0.000 0.988 98 V HN 0.706 nan 8.190 nan 0.000 0.432 99 R N 3.238 123.652 120.500 -0.143 0.000 2.267 99 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 99 R C -0.945 175.326 176.300 -0.048 0.000 1.067 99 R CA -0.198 55.860 56.100 -0.069 0.000 0.936 99 R CB 1.106 31.376 30.300 -0.050 0.000 1.006 99 R HN 0.474 nan 8.270 nan 0.000 0.452 100 V N 2.819 122.737 119.914 0.007 0.000 2.623 100 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 100 V C 0.043 176.198 176.094 0.102 0.000 1.054 100 V CA -0.820 61.505 62.300 0.042 0.000 0.882 100 V CB 2.302 34.143 31.823 0.030 0.000 1.002 100 V HN 0.684 nan 8.190 nan 0.000 0.424 101 T N 6.875 121.481 114.554 0.087 0.000 2.780 101 T HA 0.651 5.001 4.350 -0.000 0.000 0.294 101 T C -0.248 174.513 174.700 0.101 0.000 0.949 101 T CA 0.027 62.192 62.100 0.107 0.000 1.074 101 T CB 0.275 69.184 68.868 0.069 0.000 0.910 101 T HN 0.358 nan 8.240 nan 0.000 0.501 102 L N 2.000 123.308 121.223 0.142 0.000 2.341 102 L HA 0.785 5.125 4.340 -0.000 0.000 0.267 102 L C 0.401 177.320 176.870 0.081 0.000 1.009 102 L CA -1.447 53.431 54.840 0.063 0.000 0.819 102 L CB 1.661 43.677 42.059 -0.071 0.000 1.323 102 L HN 0.625 nan 8.230 nan 0.000 0.425 103 A N 1.120 123.962 122.820 0.036 0.000 2.304 103 A HA 0.736 5.056 4.320 -0.000 0.000 0.271 103 A C 0.203 177.807 177.584 0.035 0.000 1.091 103 A CA -0.236 51.825 52.037 0.040 0.000 0.812 103 A CB 0.743 19.757 19.000 0.024 0.000 1.056 103 A HN 0.797 nan 8.150 nan 0.000 0.489 104 A N 0.496 123.345 122.820 0.049 0.000 2.546 104 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 104 A C 1.302 178.898 177.584 0.020 0.000 1.063 104 A CA 1.083 53.147 52.037 0.045 0.000 0.757 104 A CB -0.980 18.049 19.000 0.049 0.000 0.991 104 A HN 2.870 nan 8.150 nan 0.000 0.503 105 G N 0.570 109.376 108.800 0.010 0.000 2.475 105 G HA2 0.026 3.986 3.960 -0.000 0.000 0.223 105 G HA3 0.026 3.986 3.960 -0.000 0.000 0.223 105 G C -0.198 174.691 174.900 -0.018 0.000 1.201 105 G CA -0.375 44.727 45.100 0.004 0.000 0.962 105 G HN 1.636 nan 8.290 nan 0.000 0.586 106 V N 2.807 122.714 119.914 -0.012 0.000 2.555 106 V HA 0.464 4.583 4.120 -0.000 0.000 0.286 106 V C 0.447 176.521 176.094 -0.034 0.000 1.044 106 V CA -0.133 62.154 62.300 -0.023 0.000 1.026 106 V CB 0.975 32.794 31.823 -0.006 0.000 0.981 106 V HN 0.673 nan 8.190 nan 0.000 0.480 107 N N 3.657 122.322 118.700 -0.059 0.000 2.321 107 N HA 0.491 5.231 4.740 -0.000 0.000 0.290 107 N C -1.224 174.261 175.510 -0.042 0.000 1.212 107 N CA -0.939 52.082 53.050 -0.049 0.000 0.767 107 N CB 2.946 41.392 38.487 -0.069 0.000 1.494 107 N HN 0.530 nan 8.380 nan 0.000 0.479 108 K N 1.477 121.873 120.400 -0.008 0.000 2.274 108 K HA 0.533 4.853 4.320 -0.000 0.000 0.262 108 K C -0.647 175.990 176.600 0.062 0.000 0.961 108 K CA -0.387 55.913 56.287 0.021 0.000 0.833 108 K CB 1.707 34.218 32.500 0.019 0.000 1.102 108 K HN 0.405 nan 8.250 nan 0.000 0.436 109 I N 3.087 123.732 120.570 0.124 0.000 2.330 109 I HA 0.248 4.417 4.170 -0.000 0.000 0.289 109 I C -0.092 176.210 176.117 0.308 0.000 1.001 109 I CA -0.630 60.794 61.300 0.205 0.000 1.193 109 I CB 1.217 39.336 38.000 0.197 0.000 1.345 109 I HN 0.362 nan 8.210 nan 0.000 0.461 110 K N 5.369 125.893 120.400 0.208 0.000 2.182 110 K HA 0.780 5.099 4.320 -0.000 0.000 0.262 110 K C -1.017 175.612 176.600 0.049 0.000 0.957 110 K CA -0.576 55.789 56.287 0.130 0.000 0.842 110 K CB 1.830 34.355 32.500 0.041 0.000 1.099 110 K HN 0.717 nan 8.250 nan 0.000 0.438 111 A N 4.057 126.869 122.820 -0.014 0.000 2.323 111 A HA 0.364 4.684 4.320 -0.000 0.000 0.305 111 A C -1.320 176.213 177.584 -0.085 0.000 1.275 111 A CA -0.678 51.160 52.037 -0.332 0.000 0.804 111 A CB 1.205 19.893 19.000 -0.520 0.000 1.152 111 A HN 0.468 nan 8.150 nan 0.000 0.487 112 V N 2.997 122.858 119.914 -0.087 0.000 2.483 112 V HA 0.743 4.862 4.120 -0.000 0.000 0.295 112 V C 0.570 176.684 176.094 0.033 0.000 1.035 112 V CA -0.186 62.132 62.300 0.028 0.000 0.896 112 V CB 1.478 33.305 31.823 0.007 0.000 0.986 112 V HN 1.323 nan 8.190 nan 0.000 0.447 113 A N 3.957 126.840 122.820 0.104 0.000 2.440 113 A HA 0.503 4.822 4.320 -0.000 0.000 0.251 113 A C 1.077 178.685 177.584 0.040 0.000 1.089 113 A CA 0.410 52.471 52.037 0.041 0.000 0.779 113 A CB 0.534 19.581 19.000 0.079 0.000 1.022 113 A HN 1.304 nan 8.150 nan 0.000 0.492 114 T N -1.231 113.342 114.554 0.031 0.000 3.023 114 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 114 T C 0.717 175.436 174.700 0.032 0.000 1.038 114 T CA 0.719 62.839 62.100 0.034 0.000 0.962 114 T CB -0.482 68.410 68.868 0.039 0.000 1.018 114 T HN 0.999 nan 8.240 nan 0.000 0.521 115 T N -1.742 112.831 114.554 0.032 0.000 2.940 115 T HA 0.776 5.125 4.350 -0.000 0.000 0.288 115 T C 1.460 176.181 174.700 0.035 0.000 1.045 115 T CA -0.310 61.809 62.100 0.031 0.000 1.018 115 T CB 1.554 70.440 68.868 0.031 0.000 1.151 115 T HN 0.033 nan 8.240 nan 0.000 0.529 116 A N 0.877 123.717 122.820 0.033 0.000 2.178 116 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 116 A C 1.906 179.516 177.584 0.043 0.000 1.157 116 A CA 0.847 52.905 52.037 0.035 0.000 0.689 116 A CB -0.916 18.101 19.000 0.029 0.000 0.787 116 A HN 0.783 nan 8.150 nan 0.000 0.465 117 N N -0.200 118.527 118.700 0.045 0.000 2.467 117 N HA 0.177 4.916 4.740 -0.000 0.000 0.184 117 N C 1.184 176.732 175.510 0.063 0.000 1.106 117 N CA 0.998 54.083 53.050 0.058 0.000 0.892 117 N CB -0.012 38.511 38.487 0.060 0.000 0.969 117 N HN 0.622 nan 8.380 nan 0.000 0.454 118 G N -0.427 108.405 108.800 0.053 0.000 2.598 118 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.244 118 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.244 118 G C 0.165 175.035 174.900 -0.050 0.000 1.302 118 G CA -0.350 44.788 45.100 0.063 0.000 0.903 118 G HN 0.496 nan 8.290 nan 0.000 0.575 119 G N 0.344 109.004 108.800 -0.233 0.000 2.511 119 G HA2 0.796 4.756 3.960 -0.000 0.000 0.316 119 G HA3 0.796 4.756 3.960 -0.000 0.000 0.316 119 G C -1.932 172.747 174.900 -0.370 0.000 1.210 119 G CA -0.220 44.461 45.100 -0.699 0.000 0.969 119 G HN 0.745 nan 8.290 nan 0.000 0.492 120 P HA 0.093 nan 4.420 nan 0.000 0.273 120 P C -0.587 176.767 177.300 0.090 0.000 1.250 120 P CA -0.677 62.421 63.100 -0.004 0.000 0.793 120 P CB 0.743 32.448 31.700 0.008 0.000 1.011 121 N N -0.394 118.494 118.700 0.313 0.000 2.483 121 N HA 0.168 4.907 4.740 -0.000 0.000 0.264 121 N C -0.581 175.222 175.510 0.488 0.000 1.197 121 N CA 0.115 53.382 53.050 0.361 0.000 0.927 121 N CB -0.065 38.502 38.487 0.132 0.000 1.065 121 N HN 0.109 nan 8.380 nan 0.000 0.461 122 V N 1.942 122.226 119.914 0.617 0.000 2.487 122 V HA 0.105 4.225 4.120 -0.000 0.000 0.298 122 V C 0.973 177.438 176.094 0.618 0.000 1.028 122 V CA -0.659 62.015 62.300 0.624 0.000 0.860 122 V CB 1.775 33.954 31.823 0.593 0.000 0.991 122 V HN 0.616 nan 8.190 nan 0.000 0.427 123 D N 3.615 124.301 120.400 0.476 0.000 2.149 123 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 123 D C 0.616 177.077 176.300 0.268 0.000 0.967 123 D CA 1.326 55.427 54.000 0.169 0.000 0.848 123 D CB 0.465 41.065 40.800 -0.333 0.000 0.998 123 D HN 0.756 nan 8.370 nan 0.000 0.474 124 K N -1.151 119.440 120.400 0.319 0.000 2.809 124 K HA 0.286 4.606 4.320 -0.000 0.000 0.293 124 K C -1.221 175.454 176.600 0.124 0.000 1.061 124 K CA -0.949 55.525 56.287 0.313 0.000 0.837 124 K CB 0.481 33.087 32.500 0.178 0.000 1.524 124 K HN 0.052 nan 8.250 nan 0.000 0.370 125 I N -1.600 118.885 120.570 -0.142 0.000 2.740 125 I HA 0.665 4.835 4.170 -0.000 0.000 0.303 125 I C -1.219 174.876 176.117 -0.036 0.000 1.044 125 I CA -0.674 60.479 61.300 -0.244 0.000 1.064 125 I CB 2.592 40.187 38.000 -0.676 0.000 1.249 125 I HN 0.599 nan 8.210 nan 0.000 0.433 126 T N 6.374 120.932 114.554 0.007 0.000 2.879 126 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 126 T C -0.474 174.272 174.700 0.076 0.000 0.993 126 T CA -0.550 61.584 62.100 0.056 0.000 0.975 126 T CB 1.597 70.482 68.868 0.029 0.000 0.981 126 T HN 0.747 nan 8.240 nan 0.000 0.439 127 L N 0.000 121.305 121.223 0.137 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.930 54.840 0.149 0.000 0.813 127 L CB 0.000 42.117 42.059 0.096 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502