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 1wlk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 L N 6.352 127.560 121.223 -0.024 0.000 2.439 2 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 2 L C -1.742 175.186 176.870 0.097 0.000 1.179 2 L CA -1.402 53.336 54.840 -0.170 0.000 0.828 2 L CB 0.234 41.912 42.059 -0.634 0.000 1.106 2 L HN 0.492 nan 8.230 nan 0.000 0.467 3 P HA 0.048 nan 4.420 nan 0.000 0.274 3 P C 0.560 178.058 177.300 0.329 0.000 1.237 3 P CA -0.355 62.847 63.100 0.170 0.000 0.793 3 P CB 0.945 32.742 31.700 0.163 0.000 0.977 4 G N 1.432 110.414 108.800 0.302 0.000 2.469 4 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 4 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 4 G C 1.359 176.449 174.900 0.317 0.000 1.150 4 G CA 1.223 46.518 45.100 0.325 0.000 0.763 4 G HN 0.513 nan 8.290 nan 0.000 0.561 5 T N 0.602 115.329 114.554 0.288 0.000 2.759 5 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 5 T C 1.891 176.755 174.700 0.274 0.000 1.042 5 T CA 1.177 63.463 62.100 0.310 0.000 1.140 5 T CB -0.286 68.832 68.868 0.417 0.000 0.864 5 T HN 0.314 nan 8.240 nan 0.000 0.455 6 F N 1.177 121.067 119.950 -0.101 0.000 2.095 6 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 6 F C 1.645 177.220 175.800 -0.375 0.000 1.104 6 F CA 1.310 58.966 58.000 -0.574 0.000 1.232 6 F CB -0.456 37.948 39.000 -0.993 0.000 0.987 6 F HN 0.103 nan 8.300 nan 0.000 0.475 7 F N 0.773 120.752 119.950 0.050 0.000 2.293 7 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 7 F C 2.389 178.153 175.800 -0.061 0.000 1.086 7 F CA 1.140 59.129 58.000 -0.018 0.000 1.375 7 F CB -0.671 38.378 39.000 0.081 0.000 1.045 7 F HN -0.020 nan 8.300 nan 0.000 0.516 8 E N 0.136 120.412 120.200 0.126 0.000 2.106 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 8 E C 2.616 179.221 176.600 0.009 0.000 0.984 8 E CA 0.857 57.306 56.400 0.081 0.000 0.806 8 E CB -0.677 29.084 29.700 0.101 0.000 0.750 8 E HN 0.217 nan 8.360 nan 0.000 0.458 9 V N 1.583 121.463 119.914 -0.057 0.000 2.343 9 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 9 V C 2.462 178.468 176.094 -0.146 0.000 1.051 9 V CA 1.326 63.568 62.300 -0.097 0.000 1.036 9 V CB -0.490 31.245 31.823 -0.147 0.000 0.654 9 V HN 0.238 nan 8.190 nan 0.000 0.451 10 L N -0.507 120.566 121.223 -0.250 0.000 2.353 10 L HA -0.150 4.189 4.340 -0.000 0.000 0.220 10 L C 2.320 179.169 176.870 -0.035 0.000 1.133 10 L CA 1.299 56.035 54.840 -0.172 0.000 0.798 10 L CB -0.584 41.345 42.059 -0.216 0.000 0.922 10 L HN 0.346 nan 8.230 nan 0.000 0.445 11 K N -0.422 119.974 120.400 -0.006 0.000 2.432 11 K HA 0.040 4.359 4.320 -0.000 0.000 0.196 11 K C 0.299 176.907 176.600 0.013 0.000 1.038 11 K CA 0.236 56.537 56.287 0.023 0.000 0.986 11 K CB 0.079 32.601 32.500 0.037 0.000 0.782 11 K HN 0.335 nan 8.250 nan 0.000 0.485 12 N N 1.289 119.989 118.700 0.001 0.000 2.384 12 N HA 0.098 4.838 4.740 -0.000 0.000 0.301 12 N C -0.688 174.826 175.510 0.007 0.000 1.133 12 N CA -0.413 52.640 53.050 0.004 0.000 0.853 12 N CB 1.873 40.363 38.487 0.005 0.000 1.241 12 N HN -0.058 nan 8.380 nan 0.000 0.502 13 E N -0.106 120.100 120.200 0.011 0.000 2.374 13 E HA 0.617 4.967 4.350 -0.000 0.000 0.260 13 E C -0.078 176.562 176.600 0.066 0.000 1.101 13 E CA 0.014 56.431 56.400 0.028 0.000 0.907 13 E CB 0.721 30.415 29.700 -0.011 0.000 1.014 13 E HN 0.724 nan 8.360 nan 0.000 0.427 14 G N 0.045 108.931 108.800 0.143 0.000 2.328 14 G HA2 0.316 4.276 3.960 -0.000 0.000 0.295 14 G HA3 0.316 4.276 3.960 -0.000 0.000 0.295 14 G C -1.665 173.331 174.900 0.160 0.000 1.413 14 G CA -0.490 44.690 45.100 0.134 0.000 0.817 14 G HN 0.422 nan 8.290 nan 0.000 0.546 15 V N 0.434 120.356 119.914 0.013 0.000 2.370 15 V HA 0.544 4.663 4.120 -0.000 0.000 0.279 15 V C 0.289 176.301 176.094 -0.136 0.000 1.029 15 V CA -0.643 61.554 62.300 -0.171 0.000 0.870 15 V CB 1.220 32.900 31.823 -0.239 0.000 0.984 15 V HN 0.627 nan 8.190 nan 0.000 0.451 16 V N 4.310 124.125 119.914 -0.166 0.000 2.481 16 V HA 0.764 4.884 4.120 -0.000 0.000 0.286 16 V C 0.486 176.500 176.094 -0.133 0.000 1.042 16 V CA -0.303 61.933 62.300 -0.107 0.000 0.928 16 V CB 1.606 33.385 31.823 -0.073 0.000 0.986 16 V HN 0.992 nan 8.190 nan 0.000 0.462 17 A N 6.113 128.880 122.820 -0.089 0.000 2.342 17 A HA 0.903 5.222 4.320 -0.000 0.000 0.323 17 A C -0.834 176.712 177.584 -0.062 0.000 1.125 17 A CA -0.545 51.435 52.037 -0.094 0.000 0.785 17 A CB 0.840 19.790 19.000 -0.084 0.000 1.221 17 A HN 0.753 nan 8.150 nan 0.000 0.463 18 I N 1.889 122.416 120.570 -0.070 0.000 2.447 18 I HA 0.534 4.704 4.170 -0.000 0.000 0.287 18 I C 0.317 176.409 176.117 -0.043 0.000 1.023 18 I CA -0.386 60.891 61.300 -0.040 0.000 1.083 18 I CB 1.984 39.969 38.000 -0.026 0.000 1.245 18 I HN 0.705 nan 8.210 nan 0.000 0.434 19 A N 4.488 127.296 122.820 -0.019 0.000 2.305 19 A HA 0.898 5.218 4.320 -0.000 0.000 0.322 19 A C -0.033 177.569 177.584 0.030 0.000 1.187 19 A CA -0.370 51.662 52.037 -0.009 0.000 0.825 19 A CB 1.000 19.996 19.000 -0.007 0.000 1.164 19 A HN 0.718 nan 8.150 nan 0.000 0.498 20 T N -0.549 114.041 114.554 0.060 0.000 2.887 20 T HA 0.586 4.935 4.350 -0.000 0.000 0.292 20 T C -0.548 174.203 174.700 0.085 0.000 1.087 20 T CA -0.756 61.395 62.100 0.086 0.000 1.009 20 T CB 1.420 70.365 68.868 0.127 0.000 1.203 20 T HN 0.552 nan 8.240 nan 0.000 0.518 21 Q N 0.698 120.539 119.800 0.069 0.000 2.337 21 Q HA 0.576 4.916 4.340 -0.000 0.000 0.255 21 Q C 0.200 176.232 176.000 0.052 0.000 0.997 21 Q CA -0.040 55.795 55.803 0.054 0.000 0.925 21 Q CB 0.254 29.015 28.738 0.038 0.000 1.212 21 Q HN 1.019 nan 8.270 nan 0.000 0.436 22 G N 2.665 111.497 108.800 0.053 0.000 2.522 22 G HA2 0.219 4.178 3.960 -0.000 0.000 0.304 22 G HA3 0.219 4.178 3.960 -0.000 0.000 0.304 22 G C 0.364 175.270 174.900 0.010 0.000 1.210 22 G CA -0.286 44.829 45.100 0.026 0.000 0.960 22 G HN 0.786 nan 8.290 nan 0.000 0.497 23 E N -0.219 119.977 120.200 -0.007 0.000 2.216 23 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 23 E C 0.968 177.566 176.600 -0.003 0.000 0.988 23 E CA 1.212 57.609 56.400 -0.006 0.000 0.834 23 E CB -0.016 29.675 29.700 -0.014 0.000 0.772 23 E HN 0.426 nan 8.360 nan 0.000 0.479 24 D N 0.681 121.078 120.400 -0.005 0.000 2.240 24 D HA 0.159 4.798 4.640 -0.000 0.000 0.206 24 D C 0.699 177.005 176.300 0.010 0.000 0.963 24 D CA 1.348 55.348 54.000 -0.000 0.000 0.863 24 D CB 0.636 41.433 40.800 -0.005 0.000 0.973 24 D HN 0.307 nan 8.370 nan 0.000 0.501 25 G N -1.220 107.591 108.800 0.019 0.000 2.356 25 G HA2 0.267 4.227 3.960 -0.000 0.000 0.281 25 G HA3 0.267 4.227 3.960 -0.000 0.000 0.281 25 G C -2.850 172.078 174.900 0.045 0.000 1.246 25 G CA -0.867 44.249 45.100 0.027 0.000 0.889 25 G HN -0.119 nan 8.290 nan 0.000 0.486 26 P HA 0.449 nan 4.420 nan 0.000 0.274 26 P C -0.998 176.378 177.300 0.127 0.000 1.237 26 P CA 0.072 63.213 63.100 0.068 0.000 0.793 26 P CB 0.933 32.656 31.700 0.040 0.000 0.977 27 H N 0.831 119.906 119.070 0.008 0.000 2.747 27 H HA 0.777 5.333 4.556 -0.001 0.000 0.371 27 H C -1.724 173.607 175.328 0.005 0.000 1.161 27 H CA -0.836 55.216 56.048 0.007 0.000 1.167 27 H CB 0.965 30.735 29.762 0.014 0.000 1.732 27 H HN 0.184 nan 8.280 nan 0.000 0.544 28 L N 5.210 126.074 121.223 -0.598 0.000 2.470 28 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 28 L C -1.443 175.145 176.870 -0.471 0.000 0.964 28 L CA -0.608 54.002 54.840 -0.383 0.000 0.839 28 L CB 1.369 43.309 42.059 -0.198 0.000 1.276 28 L HN 0.580 nan 8.230 nan 0.000 0.403 29 V N 1.623 121.361 119.914 -0.293 0.000 3.156 29 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 29 V C -0.753 175.240 176.094 -0.167 0.000 1.208 29 V CA -0.734 61.438 62.300 -0.213 0.000 1.063 29 V CB 2.236 33.983 31.823 -0.126 0.000 1.098 29 V HN 0.881 nan 8.190 nan 0.000 0.452 30 N N -0.758 117.833 118.700 -0.181 0.000 2.629 30 N HA 0.839 5.579 4.740 -0.000 0.000 0.279 30 N C -0.825 174.535 175.510 -0.249 0.000 1.344 30 N CA -0.461 52.447 53.050 -0.236 0.000 0.789 30 N CB 2.233 40.511 38.487 -0.349 0.000 1.508 30 N HN 1.077 nan 8.380 nan 0.000 0.516 31 T N -1.496 112.865 114.554 -0.322 0.000 2.665 31 T HA 0.532 4.882 4.350 -0.000 0.000 0.303 31 T C -1.969 172.450 174.700 -0.469 0.000 1.334 31 T CA -0.584 61.334 62.100 -0.302 0.000 1.011 31 T CB 0.291 69.135 68.868 -0.040 0.000 1.573 31 T HN 0.385 nan 8.240 nan 0.000 0.492 32 W N 1.613 122.710 121.300 -0.339 0.000 2.570 32 W HA 0.474 5.134 4.660 -0.000 0.000 0.337 32 W C 1.314 177.710 176.519 -0.204 0.000 1.067 32 W CA -0.665 56.450 57.345 -0.384 0.000 1.229 32 W CB 0.803 29.817 29.460 -0.744 0.000 1.355 32 W HN 0.663 nan 8.180 nan 0.000 0.555 33 N N 0.492 119.270 118.700 0.130 0.000 2.060 33 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 33 N C 1.927 177.497 175.510 0.100 0.000 1.028 33 N CA 2.264 55.349 53.050 0.057 0.000 0.861 33 N CB -0.668 37.835 38.487 0.028 0.000 1.029 33 N HN 0.440 nan 8.380 nan 0.000 0.428 34 S N -0.869 114.916 115.700 0.142 0.000 2.507 34 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 34 S C 1.786 176.655 174.600 0.448 0.000 0.988 34 S CA 0.531 58.864 58.200 0.221 0.000 0.944 34 S CB -0.696 62.614 63.200 0.184 0.000 0.762 34 S HN 0.487 nan 8.310 nan 0.000 0.526 35 Y N 1.173 121.608 120.300 0.226 0.000 2.475 35 Y HA 0.307 4.856 4.550 -0.000 0.000 0.289 35 Y C 0.930 176.926 175.900 0.160 0.000 1.121 35 Y CA -0.615 57.626 58.100 0.235 0.000 1.257 35 Y CB 0.060 38.561 38.460 0.069 0.000 1.026 35 Y HN 0.199 nan 8.280 nan 0.000 0.555 36 L N 2.477 123.859 121.223 0.265 0.000 2.499 36 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 36 L C -0.097 176.873 176.870 0.166 0.000 1.195 36 L CA 0.442 55.381 54.840 0.164 0.000 0.882 36 L CB 0.162 42.281 42.059 0.099 0.000 1.133 36 L HN -0.024 nan 8.230 nan 0.000 0.483 37 K N 3.224 123.708 120.400 0.139 0.000 2.292 37 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 37 K C -0.946 175.728 176.600 0.124 0.000 0.940 37 K CA -0.631 55.733 56.287 0.128 0.000 0.811 37 K CB 2.470 35.027 32.500 0.095 0.000 1.120 37 K HN 0.228 nan 8.250 nan 0.000 0.428 38 V N 4.978 124.991 119.914 0.165 0.000 2.435 38 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 38 V C 0.129 176.302 176.094 0.131 0.000 1.030 38 V CA -0.839 61.567 62.300 0.177 0.000 0.881 38 V CB 1.413 33.439 31.823 0.338 0.000 0.983 38 V HN 0.537 nan 8.190 nan 0.000 0.445 39 L N 2.876 124.148 121.223 0.082 0.000 2.303 39 L HA 0.607 4.946 4.340 -0.000 0.000 0.266 39 L C -0.148 176.748 176.870 0.043 0.000 1.011 39 L CA -1.101 53.771 54.840 0.052 0.000 0.818 39 L CB 2.003 44.081 42.059 0.031 0.000 1.326 39 L HN 0.771 nan 8.230 nan 0.000 0.435 40 D N -0.413 120.004 120.400 0.028 0.000 2.354 40 D HA 0.320 4.960 4.640 -0.000 0.000 0.238 40 D C 0.942 177.247 176.300 0.009 0.000 1.250 40 D CA 0.407 54.417 54.000 0.018 0.000 0.911 40 D CB 0.587 41.392 40.800 0.009 0.000 1.163 40 D HN 0.799 nan 8.370 nan 0.000 0.456 41 G N 0.491 109.292 108.800 0.002 0.000 2.149 41 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.235 41 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.235 41 G C 0.167 175.057 174.900 -0.016 0.000 1.018 41 G CA -0.015 45.081 45.100 -0.006 0.000 0.728 41 G HN 0.779 nan 8.290 nan 0.000 0.508 42 N N -1.131 117.555 118.700 -0.023 0.000 2.714 42 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 42 N C 0.266 175.743 175.510 -0.055 0.000 1.024 42 N CA 1.742 54.759 53.050 -0.055 0.000 0.726 42 N CB -0.606 37.840 38.487 -0.068 0.000 0.908 42 N HN 0.905 nan 8.380 nan 0.000 0.542 43 R N 0.346 120.828 120.500 -0.030 0.000 2.343 43 R HA 0.530 4.870 4.340 -0.000 0.000 0.320 43 R C 0.182 176.476 176.300 -0.010 0.000 0.956 43 R CA -0.530 55.557 56.100 -0.023 0.000 0.836 43 R CB 1.349 31.645 30.300 -0.007 0.000 1.151 43 R HN 0.164 nan 8.270 nan 0.000 0.450 44 I N 3.598 124.155 120.570 -0.022 0.000 2.336 44 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 44 I C -0.285 175.832 176.117 -0.001 0.000 0.991 44 I CA -0.999 60.306 61.300 0.009 0.000 1.227 44 I CB 1.849 39.857 38.000 0.013 0.000 1.366 44 I HN 0.202 nan 8.210 nan 0.000 0.466 45 V N 7.135 127.060 119.914 0.017 0.000 2.513 45 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 45 V C -0.121 175.971 176.094 -0.002 0.000 1.035 45 V CA -0.685 61.610 62.300 -0.008 0.000 0.889 45 V CB 2.152 33.974 31.823 -0.001 0.000 0.988 45 V HN 0.394 nan 8.190 nan 0.000 0.440 46 V N 6.221 126.108 119.914 -0.044 0.000 2.540 46 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 46 V C -2.381 173.667 176.094 -0.078 0.000 1.035 46 V CA -1.935 60.343 62.300 -0.038 0.000 0.873 46 V CB 2.620 34.422 31.823 -0.035 0.000 0.992 46 V HN 0.757 nan 8.190 nan 0.000 0.428 47 P HA 0.194 nan 4.420 nan 0.000 0.276 47 P C -0.739 176.569 177.300 0.013 0.000 1.253 47 P CA 0.020 62.960 63.100 -0.266 0.000 0.766 47 P CB 1.304 32.466 31.700 -0.897 0.000 0.845 48 V N 4.145 124.107 119.914 0.081 0.000 2.370 48 V HA 0.390 4.510 4.120 -0.000 0.000 0.279 48 V C 1.422 177.719 176.094 0.338 0.000 1.029 48 V CA 0.392 62.828 62.300 0.225 0.000 0.870 48 V CB 0.936 32.906 31.823 0.245 0.000 0.984 48 V HN 0.783 nan 8.190 nan 0.000 0.451 49 G N 3.162 112.206 108.800 0.407 0.000 2.808 49 G HA2 0.344 4.303 3.960 -0.000 0.000 0.210 49 G HA3 0.344 4.303 3.960 -0.000 0.000 0.210 49 G C 0.970 175.958 174.900 0.146 0.000 1.177 49 G CA 0.822 46.158 45.100 0.393 0.000 0.853 49 G HN 0.831 nan 8.290 nan 0.000 0.625 50 G N -0.363 108.470 108.800 0.055 0.000 2.766 50 G HA2 0.323 4.283 3.960 -0.000 0.000 0.206 50 G HA3 0.323 4.283 3.960 -0.000 0.000 0.206 50 G C 0.780 175.528 174.900 -0.253 0.000 2.072 50 G CA 0.270 45.325 45.100 -0.075 0.000 0.798 50 G HN 0.337 nan 8.290 nan 0.000 0.703 51 M N 1.189 120.755 119.600 -0.057 0.000 2.333 51 M HA -0.198 4.282 4.480 -0.000 0.000 0.199 51 M C 0.964 177.208 176.300 -0.094 0.000 0.376 51 M CA 0.239 55.551 55.300 0.021 0.000 0.440 51 M CB -1.343 31.358 32.600 0.168 0.000 1.506 51 M HN 0.516 nan 8.290 nan 0.000 0.889 52 H N 0.047 119.138 119.070 0.035 0.000 2.363 52 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 52 H C 2.077 177.362 175.328 -0.071 0.000 1.074 52 H CA 1.970 57.992 56.048 -0.043 0.000 1.354 52 H CB -0.004 29.741 29.762 -0.027 0.000 1.397 52 H HN 0.623 nan 8.280 nan 0.000 0.516 53 K N 0.642 121.080 120.400 0.064 0.000 2.097 53 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 53 K C 2.013 178.604 176.600 -0.015 0.000 1.050 53 K CA 1.542 57.794 56.287 -0.057 0.000 0.938 53 K CB 0.114 32.456 32.500 -0.262 0.000 0.718 53 K HN 0.038 nan 8.250 nan 0.000 0.442 54 T N 1.011 115.634 114.554 0.114 0.000 2.720 54 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 54 T C 1.625 176.373 174.700 0.080 0.000 1.037 54 T CA 1.780 63.996 62.100 0.194 0.000 1.144 54 T CB -0.193 68.839 68.868 0.274 0.000 0.864 54 T HN 0.474 nan 8.240 nan 0.000 0.444 55 E N 0.798 120.897 120.200 -0.169 0.000 2.106 55 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 55 E C 2.349 178.790 176.600 -0.264 0.000 0.984 55 E CA 0.929 56.956 56.400 -0.622 0.000 0.806 55 E CB -0.212 28.796 29.700 -1.154 0.000 0.750 55 E HN 0.473 nan 8.360 nan 0.000 0.458 56 A N 1.173 123.905 122.820 -0.146 0.000 1.902 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 56 A C 1.922 179.483 177.584 -0.039 0.000 1.181 56 A CA 1.592 53.580 52.037 -0.082 0.000 0.623 56 A CB -0.556 18.407 19.000 -0.062 0.000 0.818 56 A HN 0.266 nan 8.150 nan 0.000 0.443 57 N N 0.147 118.840 118.700 -0.011 0.000 2.142 57 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 57 N C 1.626 177.164 175.510 0.047 0.000 1.023 57 N CA 1.503 54.567 53.050 0.024 0.000 0.852 57 N CB -0.628 37.894 38.487 0.058 0.000 0.998 57 N HN 0.232 nan 8.380 nan 0.000 0.424 58 V N 1.570 121.531 119.914 0.078 0.000 2.594 58 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 58 V C 2.284 178.425 176.094 0.079 0.000 1.069 58 V CA 1.605 63.978 62.300 0.122 0.000 1.082 58 V CB -0.901 31.087 31.823 0.275 0.000 0.680 58 V HN 0.294 nan 8.190 nan 0.000 0.469 59 A N -0.153 122.686 122.820 0.033 0.000 2.015 59 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 59 A C 2.371 179.966 177.584 0.019 0.000 1.163 59 A CA 1.421 53.469 52.037 0.018 0.000 0.646 59 A CB -0.326 18.665 19.000 -0.016 0.000 0.806 59 A HN 0.543 nan 8.150 nan 0.000 0.448 60 R N -1.492 119.019 120.500 0.018 0.000 2.189 60 R HA 0.080 4.419 4.340 -0.000 0.000 0.203 60 R C -0.521 175.793 176.300 0.024 0.000 1.012 60 R CA 0.792 56.901 56.100 0.016 0.000 1.015 60 R CB 0.318 30.623 30.300 0.009 0.000 0.938 60 R HN 0.377 nan 8.270 nan 0.000 0.472 61 D N 0.616 121.037 120.400 0.034 0.000 2.354 61 D HA -0.022 4.618 4.640 -0.000 0.000 0.230 61 D C 0.461 176.791 176.300 0.051 0.000 1.361 61 D CA -0.125 53.898 54.000 0.037 0.000 0.992 61 D CB 0.954 41.773 40.800 0.033 0.000 1.409 61 D HN 0.040 nan 8.370 nan 0.000 0.573 62 E N 2.491 122.723 120.200 0.052 0.000 2.472 62 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 62 E C -0.010 176.621 176.600 0.052 0.000 1.046 62 E CA 0.253 56.692 56.400 0.064 0.000 0.871 62 E CB -0.004 29.730 29.700 0.057 0.000 0.806 62 E HN 0.391 nan 8.360 nan 0.000 0.533 63 R N 1.284 121.809 120.500 0.041 0.000 2.347 63 R HA 0.307 4.647 4.340 -0.000 0.000 0.304 63 R C 0.212 176.533 176.300 0.036 0.000 1.072 63 R CA -0.104 56.015 56.100 0.031 0.000 0.980 63 R CB 1.283 31.597 30.300 0.024 0.000 0.986 63 R HN 0.077 nan 8.270 nan 0.000 0.448 64 V N 0.739 120.670 119.914 0.029 0.000 3.130 64 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 64 V C -0.789 175.316 176.094 0.018 0.000 1.158 64 V CA -1.167 61.150 62.300 0.029 0.000 1.029 64 V CB 2.162 34.005 31.823 0.033 0.000 1.057 64 V HN 0.552 nan 8.190 nan 0.000 0.436 65 L N 2.690 123.922 121.223 0.016 0.000 2.354 65 L HA 0.757 5.096 4.340 -0.000 0.000 0.269 65 L C -0.517 176.360 176.870 0.011 0.000 1.005 65 L CA -0.532 54.316 54.840 0.014 0.000 0.819 65 L CB 2.052 44.119 42.059 0.013 0.000 1.311 65 L HN 0.877 nan 8.230 nan 0.000 0.423 66 M N 2.534 122.145 119.600 0.019 0.000 2.378 66 M HA 0.544 5.024 4.480 -0.000 0.000 0.289 66 M C -1.298 175.030 176.300 0.046 0.000 1.136 66 M CA -0.172 55.140 55.300 0.021 0.000 0.917 66 M CB 2.592 35.206 32.600 0.023 0.000 1.669 66 M HN 0.712 nan 8.290 nan 0.000 0.461 67 T N 3.196 117.771 114.554 0.034 0.000 2.907 67 T HA 0.872 5.222 4.350 -0.000 0.000 0.292 67 T C -0.791 173.936 174.700 0.044 0.000 1.043 67 T CA -0.783 61.352 62.100 0.057 0.000 1.003 67 T CB 1.821 70.708 68.868 0.030 0.000 1.084 67 T HN 0.992 nan 8.240 nan 0.000 0.483 68 L N -1.453 119.817 121.223 0.078 0.000 2.869 68 L HA 0.948 5.288 4.340 -0.000 0.000 0.265 68 L C -0.543 176.374 176.870 0.079 0.000 1.011 68 L CA -0.929 53.936 54.840 0.042 0.000 0.913 68 L CB 1.354 43.413 42.059 -0.001 0.000 1.490 68 L HN 1.206 nan 8.230 nan 0.000 0.410 69 G N -0.202 108.620 108.800 0.038 0.000 2.428 69 G HA2 0.585 4.545 3.960 -0.000 0.000 0.304 69 G HA3 0.585 4.545 3.960 -0.000 0.000 0.304 69 G C -1.909 173.004 174.900 0.021 0.000 1.303 69 G CA 0.030 45.160 45.100 0.050 0.000 0.825 69 G HN 0.980 nan 8.290 nan 0.000 0.484 70 S N -1.396 114.316 115.700 0.020 0.000 2.548 70 S HA 0.446 4.916 4.470 -0.000 0.000 0.278 70 S C 0.619 175.225 174.600 0.009 0.000 1.150 70 S CA -0.491 57.717 58.200 0.014 0.000 0.907 70 S CB 1.660 64.868 63.200 0.014 0.000 1.108 70 S HN 0.577 nan 8.310 nan 0.000 0.459 71 R N 2.593 123.098 120.500 0.007 0.000 2.189 71 R HA 0.064 4.403 4.340 -0.000 0.000 0.223 71 R C 0.996 177.300 176.300 0.006 0.000 1.092 71 R CA 0.984 57.087 56.100 0.004 0.000 0.989 71 R CB -0.227 30.075 30.300 0.004 0.000 0.876 71 R HN 0.627 nan 8.270 nan 0.000 0.457 72 K N 0.305 120.711 120.400 0.010 0.000 2.444 72 K HA 0.119 4.438 4.320 -0.000 0.000 0.193 72 K C 0.098 176.709 176.600 0.018 0.000 1.024 72 K CA 0.176 56.470 56.287 0.012 0.000 1.077 72 K CB 0.644 33.151 32.500 0.012 0.000 0.833 72 K HN -0.123 nan 8.250 nan 0.000 0.517 73 V N 1.349 121.276 119.914 0.021 0.000 2.555 73 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 73 V C -0.112 175.997 176.094 0.025 0.000 1.038 73 V CA -1.355 60.965 62.300 0.033 0.000 0.887 73 V CB 1.554 33.408 31.823 0.052 0.000 0.991 73 V HN 0.145 nan 8.190 nan 0.000 0.434 74 A N 3.192 126.029 122.820 0.028 0.000 2.477 74 A HA 0.671 4.991 4.320 -0.000 0.000 0.246 74 A C 0.798 178.387 177.584 0.008 0.000 1.078 74 A CA 0.677 52.724 52.037 0.017 0.000 0.770 74 A CB 0.236 19.248 19.000 0.021 0.000 1.011 74 A HN 1.134 nan 8.150 nan 0.000 0.494 75 G N 0.258 109.049 108.800 -0.015 0.000 3.019 75 G HA2 0.367 4.327 3.960 -0.000 0.000 0.152 75 G HA3 0.367 4.327 3.960 -0.000 0.000 0.152 75 G C 0.852 175.730 174.900 -0.037 0.000 1.320 75 G CA -0.165 44.908 45.100 -0.045 0.000 1.013 75 G HN 0.671 nan 8.290 nan 0.000 0.593 76 R N -0.121 120.347 120.500 -0.052 0.000 2.223 76 R HA 0.092 4.431 4.340 -0.000 0.000 0.198 76 R C 0.190 176.474 176.300 -0.026 0.000 0.984 76 R CA 0.666 56.744 56.100 -0.037 0.000 1.018 76 R CB -0.109 30.162 30.300 -0.048 0.000 0.945 76 R HN 0.643 nan 8.270 nan 0.000 0.479 77 N N -0.407 118.276 118.700 -0.029 0.000 2.696 77 N HA 0.300 5.040 4.740 -0.000 0.000 0.308 77 N C -0.190 175.310 175.510 -0.016 0.000 1.915 77 N CA -0.127 52.910 53.050 -0.021 0.000 0.906 77 N CB 1.593 40.066 38.487 -0.023 0.000 1.284 77 N HN 0.168 nan 8.380 nan 0.000 0.488 78 G N 1.439 110.232 108.800 -0.012 0.000 2.615 78 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 78 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 78 G C -2.789 172.106 174.900 -0.008 0.000 1.339 78 G CA -1.161 43.935 45.100 -0.008 0.000 0.884 78 G HN 0.276 nan 8.290 nan 0.000 0.559 79 P HA 0.456 nan 4.420 nan 0.000 0.268 79 P C 0.418 177.714 177.300 -0.008 0.000 1.205 79 P CA 2.084 65.183 63.100 -0.003 0.000 0.771 79 P CB 0.782 32.482 31.700 -0.000 0.000 0.858 80 G N 0.223 109.019 108.800 -0.007 0.000 3.421 80 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 80 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 80 G C -0.610 174.273 174.900 -0.029 0.000 1.056 80 G CA -0.305 44.788 45.100 -0.013 0.000 0.891 80 G HN 0.739 nan 8.290 nan 0.000 0.514 81 T N 0.378 114.913 114.554 -0.032 0.000 2.762 81 T HA 1.041 5.391 4.350 -0.000 0.000 0.301 81 T C 0.323 174.978 174.700 -0.075 0.000 1.299 81 T CA 0.709 62.760 62.100 -0.082 0.000 1.005 81 T CB 1.650 70.461 68.868 -0.096 0.000 1.377 81 T HN 2.450 nan 8.240 nan 0.000 0.504 82 G N 0.504 109.192 108.800 -0.187 0.000 2.506 82 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 82 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 82 G C -2.327 172.415 174.900 -0.263 0.000 1.425 82 G CA -0.615 44.444 45.100 -0.068 0.000 0.788 82 G HN 0.548 nan 8.290 nan 0.000 0.490 83 F N -0.976 118.995 119.950 0.035 0.000 2.603 83 F HA 0.738 5.264 4.527 -0.000 0.000 0.317 83 F C -0.391 175.433 175.800 0.040 0.000 1.066 83 F CA -0.990 57.043 58.000 0.056 0.000 0.941 83 F CB 2.476 41.552 39.000 0.127 0.000 1.291 83 F HN 0.426 nan 8.300 nan 0.000 0.472 84 L N 3.318 124.676 121.223 0.225 0.000 2.316 84 L HA 0.694 5.034 4.340 -0.000 0.000 0.280 84 L C -1.389 175.557 176.870 0.127 0.000 1.006 84 L CA -0.362 54.553 54.840 0.126 0.000 0.836 84 L CB 0.527 42.625 42.059 0.066 0.000 1.221 84 L HN 0.407 nan 8.230 nan 0.000 0.418 85 I N 5.004 125.631 120.570 0.094 0.000 2.377 85 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 85 I C 0.072 176.200 176.117 0.018 0.000 0.987 85 I CA -0.159 61.166 61.300 0.041 0.000 1.185 85 I CB 1.528 39.537 38.000 0.015 0.000 1.341 85 I HN 0.527 nan 8.210 nan 0.000 0.455 86 R N 3.596 124.097 120.500 0.002 0.000 2.562 86 R HA 0.880 5.220 4.340 -0.000 0.000 0.298 86 R C -0.205 176.087 176.300 -0.013 0.000 0.961 86 R CA -0.808 55.292 56.100 0.001 0.000 0.881 86 R CB 2.115 32.419 30.300 0.005 0.000 1.159 86 R HN 0.880 nan 8.270 nan 0.000 0.450 87 G N 0.089 108.884 108.800 -0.009 0.000 2.488 87 G HA2 0.315 4.275 3.960 -0.000 0.000 0.301 87 G HA3 0.315 4.275 3.960 -0.000 0.000 0.301 87 G C -1.465 173.432 174.900 -0.004 0.000 1.339 87 G CA -0.564 44.527 45.100 -0.014 0.000 0.803 87 G HN 0.397 nan 8.290 nan 0.000 0.482 88 S N -0.642 115.055 115.700 -0.005 0.000 2.472 88 S HA 0.800 5.269 4.470 -0.000 0.000 0.303 88 S C 0.205 174.806 174.600 0.002 0.000 1.099 88 S CA -0.023 58.181 58.200 0.007 0.000 1.077 88 S CB 1.489 64.694 63.200 0.009 0.000 1.031 88 S HN 1.294 nan 8.310 nan 0.000 0.487 89 A N 1.975 124.806 122.820 0.018 0.000 2.320 89 A HA 0.966 5.286 4.320 -0.000 0.000 0.334 89 A C -0.380 177.230 177.584 0.044 0.000 1.147 89 A CA -0.751 51.287 52.037 0.001 0.000 0.820 89 A CB 1.116 20.119 19.000 0.005 0.000 1.218 89 A HN 1.160 nan 8.150 nan 0.000 0.482 90 A N 0.398 123.214 122.820 -0.007 0.000 2.574 90 A HA 0.711 5.030 4.320 -0.000 0.000 0.297 90 A C -1.595 175.990 177.584 0.000 0.000 1.062 90 A CA -0.450 51.639 52.037 0.088 0.000 0.686 90 A CB 0.761 19.796 19.000 0.059 0.000 1.285 90 A HN 0.699 nan 8.150 nan 0.000 0.403 91 F N 1.981 121.949 119.950 0.030 0.000 2.427 91 F HA 0.660 5.186 4.527 -0.001 0.000 0.346 91 F C 0.766 176.586 175.800 0.033 0.000 1.120 91 F CA -0.240 57.782 58.000 0.037 0.000 1.033 91 F CB 1.692 40.710 39.000 0.031 0.000 1.126 91 F HN 0.412 nan 8.300 nan 0.000 0.462 92 R N 0.804 121.403 120.500 0.165 0.000 2.670 92 R HA 0.432 4.771 4.340 -0.000 0.000 0.289 92 R C 0.432 176.769 176.300 0.061 0.000 0.965 92 R CA -0.361 55.804 56.100 0.109 0.000 0.899 92 R CB 1.556 31.920 30.300 0.107 0.000 1.173 92 R HN 0.718 nan 8.270 nan 0.000 0.456 93 T N -3.004 111.470 114.554 -0.134 0.000 3.084 93 T HA 0.184 4.534 4.350 -0.000 0.000 0.270 93 T C 0.011 174.193 174.700 -0.864 0.000 1.008 93 T CA -0.182 61.597 62.100 -0.534 0.000 0.900 93 T CB -0.145 68.529 68.868 -0.322 0.000 1.084 93 T HN 0.670 nan 8.240 nan 0.000 0.538 94 D N -1.121 119.067 120.400 -0.353 0.000 2.713 94 D HA 0.567 5.207 4.640 -0.000 0.000 0.306 94 D C 0.097 176.444 176.300 0.077 0.000 1.299 94 D CA -0.059 53.855 54.000 -0.144 0.000 0.823 94 D CB 0.750 41.478 40.800 -0.119 0.000 1.353 94 D HN 0.508 nan 8.370 nan 0.000 0.447 95 G N -0.730 108.132 108.800 0.103 0.000 2.655 95 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.680 95 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.680 95 G C -2.008 172.963 174.900 0.119 0.000 1.302 95 G CA -0.344 44.812 45.100 0.093 0.000 0.872 95 G HN 0.618 nan 8.290 nan 0.000 0.540 96 P HA -0.037 nan 4.420 nan 0.000 0.218 96 P C 1.205 178.535 177.300 0.050 0.000 1.149 96 P CA 1.807 64.938 63.100 0.052 0.000 0.817 96 P CB 0.105 31.824 31.700 0.032 0.000 0.785 97 E N -1.098 119.142 120.200 0.067 0.000 2.106 97 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 97 E C 1.839 178.483 176.600 0.074 0.000 0.984 97 E CA 0.689 57.123 56.400 0.056 0.000 0.806 97 E CB -0.562 29.170 29.700 0.054 0.000 0.750 97 E HN 0.194 nan 8.360 nan 0.000 0.458 98 F N 2.008 121.953 119.950 -0.010 0.000 2.206 98 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 98 F C 1.766 177.555 175.800 -0.017 0.000 1.090 98 F CA 1.207 59.200 58.000 -0.013 0.000 1.323 98 F CB 0.130 39.127 39.000 -0.005 0.000 1.028 98 F HN -0.104 nan 8.300 nan 0.000 0.492 99 E N 0.208 120.373 120.200 -0.058 0.000 2.204 99 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 99 E C 2.311 178.801 176.600 -0.183 0.000 0.990 99 E CA 0.785 57.102 56.400 -0.139 0.000 0.821 99 E CB -0.340 29.349 29.700 -0.017 0.000 0.750 99 E HN 0.492 nan 8.360 nan 0.000 0.477 100 A N 1.368 124.111 122.820 -0.128 0.000 2.019 100 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 100 A C 1.991 179.503 177.584 -0.120 0.000 1.164 100 A CA 1.334 53.315 52.037 -0.093 0.000 0.644 100 A CB -0.348 18.630 19.000 -0.036 0.000 0.805 100 A HN 0.333 nan 8.150 nan 0.000 0.449 101 I N -4.839 115.606 120.570 -0.207 0.000 4.147 101 I HA 0.539 4.709 4.170 -0.000 0.000 0.329 101 I C 1.534 177.458 176.117 -0.323 0.000 1.424 101 I CA -0.044 61.179 61.300 -0.129 0.000 1.127 101 I CB -0.310 37.654 38.000 -0.060 0.000 1.128 101 I HN 0.001 nan 8.210 nan 0.000 0.417 102 A N 1.303 123.800 122.820 -0.538 0.000 2.070 102 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 102 A C 2.425 179.784 177.584 -0.374 0.000 1.159 102 A CA 1.402 53.086 52.037 -0.588 0.000 0.656 102 A CB -0.691 18.005 19.000 -0.508 0.000 0.800 102 A HN 0.497 nan 8.150 nan 0.000 0.453 103 R N -1.315 118.954 120.500 -0.384 0.000 2.200 103 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 103 R C -0.590 175.376 176.300 -0.557 0.000 1.127 103 R CA 0.599 56.435 56.100 -0.439 0.000 0.989 103 R CB -0.250 29.740 30.300 -0.516 0.000 0.869 103 R HN 0.441 nan 8.270 nan 0.000 0.459 104 F N 1.597 121.248 119.950 -0.499 0.000 2.423 104 F HA 0.178 4.705 4.527 0.000 0.000 0.356 104 F C 1.175 176.519 175.800 -0.760 0.000 1.170 104 F CA -0.353 57.182 58.000 -0.776 0.000 1.163 104 F CB 1.101 39.338 39.000 -1.271 0.000 1.318 104 F HN -0.161 nan 8.300 nan 0.000 0.569 105 K N 3.253 123.474 120.400 -0.299 0.000 2.077 105 K HA -0.234 4.086 4.320 -0.000 0.000 0.213 105 K C 1.957 178.528 176.600 -0.049 0.000 1.051 105 K CA 2.245 58.466 56.287 -0.110 0.000 0.929 105 K CB -0.253 32.271 32.500 0.040 0.000 0.715 105 K HN 0.789 nan 8.250 nan 0.000 0.451 106 W N 1.062 122.427 121.300 0.109 0.000 2.611 106 W HA 0.201 4.861 4.660 -0.001 0.000 0.251 106 W C 0.367 176.955 176.519 0.115 0.000 1.265 106 W CA -0.093 57.316 57.345 0.106 0.000 1.295 106 W CB -0.663 28.857 29.460 0.100 0.000 1.129 106 W HN -0.134 nan 8.180 nan 0.000 0.630 107 A N 3.088 125.738 122.820 -0.283 0.000 2.524 107 A HA 0.097 4.417 4.320 -0.000 0.000 0.250 107 A C 1.487 179.173 177.584 0.169 0.000 1.078 107 A CA 0.178 52.135 52.037 -0.133 0.000 0.761 107 A CB 0.029 18.808 19.000 -0.369 0.000 1.012 107 A HN 0.492 nan 8.150 nan 0.000 0.500 108 R N 1.939 122.579 120.500 0.234 0.000 2.290 108 R HA 0.539 4.879 4.340 -0.000 0.000 0.197 108 R C 0.376 176.817 176.300 0.235 0.000 0.913 108 R CA 0.826 57.059 56.100 0.221 0.000 1.040 108 R CB 0.088 30.502 30.300 0.190 0.000 0.992 108 R HN 1.045 nan 8.270 nan 0.000 0.500 109 A N 0.306 123.317 122.820 0.319 0.000 2.515 109 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 109 A C -1.848 175.931 177.584 0.325 0.000 1.065 109 A CA -0.497 51.750 52.037 0.350 0.000 0.641 109 A CB 0.772 19.952 19.000 0.300 0.000 1.306 109 A HN 0.266 nan 8.150 nan 0.000 0.441 110 A N 0.006 123.000 122.820 0.289 0.000 2.331 110 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 110 A C -0.984 176.533 177.584 -0.111 0.000 1.138 110 A CA -0.449 51.644 52.037 0.093 0.000 0.790 110 A CB 0.916 19.997 19.000 0.134 0.000 1.206 110 A HN 1.991 nan 8.150 nan 0.000 0.470 111 L N 4.112 125.167 121.223 -0.279 0.000 2.261 111 L HA 0.581 4.920 4.340 -0.000 0.000 0.289 111 L C -0.843 175.846 176.870 -0.301 0.000 1.059 111 L CA -0.010 54.468 54.840 -0.604 0.000 0.816 111 L CB 0.941 42.616 42.059 -0.639 0.000 1.191 111 L HN 0.359 nan 8.230 nan 0.000 0.431 112 V N 7.218 126.985 119.914 -0.246 0.000 2.370 112 V HA 0.406 4.525 4.120 -0.000 0.000 0.279 112 V C 0.322 176.353 176.094 -0.105 0.000 1.029 112 V CA -0.341 61.888 62.300 -0.119 0.000 0.870 112 V CB 1.152 32.940 31.823 -0.059 0.000 0.984 112 V HN 0.612 nan 8.190 nan 0.000 0.451 113 I N 4.122 124.646 120.570 -0.077 0.000 2.328 113 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 113 I C 0.234 176.323 176.117 -0.046 0.000 1.012 113 I CA -0.106 61.159 61.300 -0.059 0.000 1.195 113 I CB 1.683 39.651 38.000 -0.053 0.000 1.350 113 I HN 0.507 nan 8.210 nan 0.000 0.464 114 T N 6.019 120.551 114.554 -0.037 0.000 2.747 114 T HA 0.254 4.603 4.350 -0.000 0.000 0.301 114 T C 0.229 174.904 174.700 -0.041 0.000 0.952 114 T CA -0.400 61.679 62.100 -0.035 0.000 0.983 114 T CB 0.688 69.544 68.868 -0.021 0.000 0.930 114 T HN 0.170 nan 8.240 nan 0.000 0.494 115 V N 4.907 124.783 119.914 -0.063 0.000 2.572 115 V HA 0.084 4.204 4.120 -0.000 0.000 0.291 115 V C 1.513 177.573 176.094 -0.058 0.000 1.039 115 V CA -0.019 62.236 62.300 -0.075 0.000 1.055 115 V CB 0.952 32.693 31.823 -0.136 0.000 0.969 115 V HN 0.856 nan 8.190 nan 0.000 0.482 116 V N 1.185 121.074 119.914 -0.042 0.000 3.621 116 V HA 0.398 4.518 4.120 -0.000 0.000 0.263 116 V C 0.561 176.639 176.094 -0.028 0.000 1.272 116 V CA 0.752 63.035 62.300 -0.029 0.000 1.080 116 V CB 0.228 32.042 31.823 -0.015 0.000 0.816 116 V HN 0.918 nan 8.190 nan 0.000 0.451 117 S N -0.538 115.141 115.700 -0.034 0.000 2.543 117 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 117 S C -0.891 173.695 174.600 -0.024 0.000 1.149 117 S CA 0.010 58.197 58.200 -0.021 0.000 0.866 117 S CB 1.485 64.685 63.200 -0.000 0.000 1.111 117 S HN 1.660 nan 8.310 nan 0.000 0.457 118 A N 1.464 124.282 122.820 -0.003 0.000 2.385 118 A HA 0.769 5.088 4.320 -0.000 0.000 0.290 118 A C -0.686 177.005 177.584 0.178 0.000 1.094 118 A CA -0.433 51.632 52.037 0.045 0.000 0.729 118 A CB 1.197 20.131 19.000 -0.109 0.000 1.194 118 A HN 0.853 nan 8.150 nan 0.000 0.442 119 E N 2.345 122.678 120.200 0.222 0.000 2.165 119 E HA 0.273 4.622 4.350 -0.000 0.000 0.266 119 E C -0.581 176.073 176.600 0.091 0.000 0.889 119 E CA -0.471 56.021 56.400 0.153 0.000 0.756 119 E CB 1.096 30.835 29.700 0.066 0.000 1.131 119 E HN 0.717 nan 8.360 nan 0.000 0.411 120 Q N 3.409 123.149 119.800 -0.100 0.000 2.348 120 Q HA 0.068 4.408 4.340 -0.000 0.000 0.251 120 Q C 0.394 176.223 176.000 -0.287 0.000 1.113 120 Q CA 0.092 55.550 55.803 -0.575 0.000 0.902 120 Q CB 0.455 28.867 28.738 -0.542 0.000 1.333 120 Q HN 0.673 nan 8.270 nan 0.000 0.457 121 T N 0.253 114.660 114.554 -0.245 0.000 3.129 121 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 121 T C 0.342 174.969 174.700 -0.122 0.000 1.117 121 T CA 0.262 62.285 62.100 -0.128 0.000 1.034 121 T CB 0.261 69.086 68.868 -0.072 0.000 0.968 121 T HN 0.620 nan 8.240 nan 0.000 0.526 122 E N 0.000 120.098 120.200 -0.170 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 122 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440