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 2nvz_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.529 174.700 -0.284 0.000 1.109 2 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 T N 1.607 115.867 114.554 -0.489 0.000 1.004 3 T HA 0.174 4.524 4.350 -0.000 0.000 0.725 3 T C 0.458 174.916 174.700 -0.404 0.000 0.981 3 T CA 0.976 62.364 62.100 -1.186 0.000 3.835 3 T CB -2.528 65.457 68.868 -1.471 0.000 2.176 3 T HN 2.426 nan 8.240 nan 0.000 0.393 4 F N -0.551 119.220 119.950 -0.298 0.000 1.984 4 F HA -0.148 4.379 4.527 -0.000 0.000 0.463 4 F C -0.136 175.245 175.800 -0.698 0.000 0.525 4 F CA 0.658 58.424 58.000 -0.389 0.000 1.992 4 F CB -1.730 37.114 39.000 -0.260 0.000 2.756 4 F HN 1.076 nan 8.300 nan 0.000 0.243 5 R N 1.150 121.520 120.500 -0.217 0.000 2.577 5 R HA 0.668 5.008 4.340 -0.000 0.000 0.269 5 R C -0.171 175.750 176.300 -0.633 0.000 1.084 5 R CA 0.205 56.086 56.100 -0.367 0.000 1.163 5 R CB 0.539 30.731 30.300 -0.180 0.000 1.100 5 R HN 0.170 nan 8.270 nan 0.000 0.547 6 F N -0.568 119.361 119.950 -0.034 0.000 2.656 6 F HA 0.407 4.934 4.527 -0.000 0.000 0.394 6 F C 0.492 176.239 175.800 -0.087 0.000 1.168 6 F CA -0.850 57.090 58.000 -0.098 0.000 1.135 6 F CB 0.179 39.120 39.000 -0.097 0.000 1.480 6 F HN 0.346 nan 8.300 nan 0.000 0.500 7 C N 1.125 120.473 119.300 0.080 0.000 2.382 7 C HA 0.418 4.878 4.460 -0.000 0.000 0.363 7 C C 1.610 176.502 174.990 -0.163 0.000 1.213 7 C CA -0.357 58.533 59.018 -0.214 0.000 2.363 7 C CB 1.088 28.627 27.740 -0.335 0.000 2.397 7 C HN 0.845 nan 8.230 nan 0.000 0.573 8 R N 0.556 120.877 120.500 -0.298 0.000 2.140 8 R HA 0.092 4.432 4.340 -0.000 0.000 0.200 8 R C 1.117 177.349 176.300 -0.115 0.000 1.069 8 R CA 0.981 57.029 56.100 -0.087 0.000 1.088 8 R CB -0.339 30.015 30.300 0.090 0.000 1.012 8 R HN 0.795 nan 8.270 nan 0.000 0.500 9 D N -0.229 120.056 120.400 -0.192 0.000 2.363 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 9 D C 1.535 177.772 176.300 -0.104 0.000 0.994 9 D CA 0.795 54.740 54.000 -0.092 0.000 0.890 9 D CB 0.303 41.094 40.800 -0.014 0.000 0.906 9 D HN 0.398 nan 8.370 nan 0.000 0.530 10 C N -1.889 117.317 119.300 -0.156 0.000 3.123 10 C HA 0.330 4.790 4.460 -0.000 0.000 0.536 10 C C -0.033 174.890 174.990 -0.112 0.000 1.281 10 C CA -0.239 58.712 59.018 -0.112 0.000 2.595 10 C CB 0.051 27.730 27.740 -0.101 0.000 3.423 10 C HN 0.125 nan 8.230 nan 0.000 0.496 11 N N 2.326 120.943 118.700 -0.138 0.000 2.468 11 N HA -0.021 4.719 4.740 -0.000 0.000 0.274 11 N C -1.152 174.287 175.510 -0.118 0.000 1.380 11 N CA 1.046 54.013 53.050 -0.138 0.000 0.782 11 N CB -1.218 37.172 38.487 -0.161 0.000 0.898 11 N HN 0.928 nan 8.380 nan 0.000 0.496 12 N N 1.081 119.737 118.700 -0.073 0.000 3.575 12 N HA 0.368 5.108 4.740 -0.000 0.000 0.343 12 N C -1.178 174.361 175.510 0.048 0.000 1.574 12 N CA -0.479 52.551 53.050 -0.032 0.000 0.832 12 N CB 0.664 39.134 38.487 -0.027 0.000 2.151 12 N HN 0.326 nan 8.380 nan 0.000 0.552 13 M N 1.714 121.295 119.600 -0.031 0.000 2.367 13 M HA 0.418 4.897 4.480 -0.000 0.000 0.339 13 M C -1.032 174.998 176.300 -0.450 0.000 1.177 13 M CA -0.573 54.629 55.300 -0.163 0.000 1.068 13 M CB 0.950 33.440 32.600 -0.184 0.000 1.602 13 M HN 0.390 nan 8.290 nan 0.000 0.457 14 L N 4.086 125.007 121.223 -0.502 0.000 2.313 14 L HA 0.448 4.788 4.340 -0.000 0.000 0.283 14 L C -1.217 175.413 176.870 -0.400 0.000 1.013 14 L CA -0.153 54.428 54.840 -0.433 0.000 0.816 14 L CB 1.168 43.006 42.059 -0.368 0.000 1.236 14 L HN 0.460 nan 8.230 nan 0.000 0.419 15 Y N 3.656 124.108 120.300 0.252 0.000 2.446 15 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 15 Y C -2.106 174.000 175.900 0.344 0.000 1.055 15 Y CA -2.648 55.624 58.100 0.287 0.000 1.101 15 Y CB 1.063 39.625 38.460 0.169 0.000 1.221 15 Y HN 0.460 nan 8.280 nan 0.000 0.460 16 P HA 0.500 nan 4.420 nan 0.000 0.284 16 P C -0.904 176.380 177.300 -0.027 0.000 1.258 16 P CA -0.744 62.346 63.100 -0.018 0.000 0.824 16 P CB 1.371 32.983 31.700 -0.146 0.000 1.038 17 R N 0.723 121.141 120.500 -0.137 0.000 2.692 17 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 17 R C -1.034 175.184 176.300 -0.137 0.000 1.030 17 R CA -0.784 55.267 56.100 -0.080 0.000 0.882 17 R CB 1.436 31.725 30.300 -0.019 0.000 1.250 17 R HN 0.550 nan 8.270 nan 0.000 0.465 18 E N 0.669 120.812 120.200 -0.096 0.000 8.027 18 E HA -0.152 4.198 4.350 -0.000 0.000 0.470 18 E C -1.618 174.963 176.600 -0.031 0.000 0.808 18 E CA 0.977 57.343 56.400 -0.056 0.000 1.520 18 E CB -0.200 29.472 29.700 -0.047 0.000 0.979 18 E HN 0.738 nan 8.360 nan 0.000 0.262 19 D N 2.248 122.634 120.400 -0.023 0.000 3.187 19 D HA -0.174 4.466 4.640 -0.000 0.000 0.244 19 D C -1.185 175.106 176.300 -0.014 0.000 1.114 19 D CA 1.900 55.892 54.000 -0.014 0.000 0.920 19 D CB -0.537 40.259 40.800 -0.006 0.000 0.970 19 D HN 0.712 nan 8.370 nan 0.000 0.418 20 K N 1.247 121.636 120.400 -0.018 0.000 5.934 20 K HA -0.205 4.115 4.320 -0.000 0.000 0.500 20 K C -0.151 176.438 176.600 -0.018 0.000 1.231 20 K CA 1.163 57.437 56.287 -0.022 0.000 1.388 20 K CB -0.410 32.070 32.500 -0.033 0.000 1.841 20 K HN 0.507 nan 8.250 nan 0.000 0.357 21 E N 2.128 122.319 120.200 -0.015 0.000 3.487 21 E HA -0.383 3.967 4.350 -0.000 0.000 0.335 21 E C 0.497 177.088 176.600 -0.016 0.000 1.700 21 E CA 1.475 57.867 56.400 -0.013 0.000 1.219 21 E CB -0.605 29.089 29.700 -0.010 0.000 0.671 21 E HN 0.894 nan 8.360 nan 0.000 0.348 22 N N 2.967 121.657 118.700 -0.015 0.000 2.926 22 N HA -0.228 4.512 4.740 -0.000 0.000 0.192 22 N C -1.045 174.452 175.510 -0.021 0.000 1.055 22 N CA 1.123 54.163 53.050 -0.017 0.000 1.022 22 N CB -0.828 37.648 38.487 -0.017 0.000 0.974 22 N HN 0.687 nan 8.380 nan 0.000 0.569 23 N N 0.440 119.125 118.700 -0.024 0.000 2.469 23 N HA -0.164 4.576 4.740 -0.000 0.000 0.283 23 N C -0.566 174.922 175.510 -0.036 0.000 1.326 23 N CA 1.814 54.846 53.050 -0.029 0.000 0.646 23 N CB -1.063 37.410 38.487 -0.024 0.000 0.894 23 N HN 0.905 nan 8.380 nan 0.000 0.533 24 R N -0.679 119.793 120.500 -0.046 0.000 2.855 24 R HA 0.757 5.097 4.340 -0.000 0.000 0.274 24 R C -1.770 174.480 176.300 -0.083 0.000 0.997 24 R CA -1.181 54.885 56.100 -0.057 0.000 0.856 24 R CB 1.151 31.423 30.300 -0.046 0.000 1.378 24 R HN 0.266 nan 8.270 nan 0.000 0.462 25 L N 0.320 121.483 121.223 -0.101 0.000 2.795 25 L HA 0.495 4.835 4.340 -0.000 0.000 0.260 25 L C -1.382 175.404 176.870 -0.140 0.000 0.935 25 L CA -0.657 54.083 54.840 -0.168 0.000 0.985 25 L CB 2.074 43.990 42.059 -0.237 0.000 1.433 25 L HN 0.754 nan 8.230 nan 0.000 0.447 26 L N 5.000 126.162 121.223 -0.102 0.000 3.340 26 L HA -0.033 4.306 4.340 -0.000 0.000 0.444 26 L C -1.489 175.324 176.870 -0.094 0.000 1.183 26 L CA 0.659 55.445 54.840 -0.091 0.000 0.936 26 L CB -1.429 40.568 42.059 -0.102 0.000 1.906 26 L HN 0.697 nan 8.230 nan 0.000 0.547 27 F N 1.729 121.689 119.950 0.016 0.000 2.404 27 F HA 0.429 4.956 4.527 -0.000 0.000 0.345 27 F C 1.160 177.015 175.800 0.091 0.000 1.110 27 F CA -0.163 57.863 58.000 0.044 0.000 1.130 27 F CB 1.213 40.230 39.000 0.027 0.000 1.129 27 F HN 0.384 nan 8.300 nan 0.000 0.500 28 E N 2.333 122.755 120.200 0.370 0.000 2.299 28 E HA 0.515 4.865 4.350 -0.000 0.000 0.260 28 E C -1.055 175.699 176.600 0.258 0.000 0.944 28 E CA -0.894 55.680 56.400 0.290 0.000 0.815 28 E CB 1.410 31.239 29.700 0.216 0.000 1.252 28 E HN 0.517 nan 8.360 nan 0.000 0.418 29 C N -0.134 119.305 119.300 0.232 0.000 2.108 29 C HA 0.384 4.844 4.460 -0.000 0.000 0.348 29 C C 1.831 176.937 174.990 0.193 0.000 2.883 29 C CA -0.216 58.889 59.018 0.145 0.000 1.843 29 C CB 0.129 27.919 27.740 0.083 0.000 2.291 29 C HN 0.979 nan 8.230 nan 0.000 0.353 30 R N 0.521 121.111 120.500 0.151 0.000 2.060 30 R HA 0.022 4.362 4.340 -0.000 0.000 0.225 30 R C 1.244 177.631 176.300 0.144 0.000 1.155 30 R CA 2.366 58.577 56.100 0.185 0.000 0.930 30 R CB -0.990 29.386 30.300 0.127 0.000 0.829 30 R HN 0.787 nan 8.270 nan 0.000 0.433 31 T N -2.602 112.014 114.554 0.103 0.000 3.074 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.258 31 T C 1.419 176.169 174.700 0.085 0.000 0.891 31 T CA -0.024 62.128 62.100 0.087 0.000 0.867 31 T CB -0.204 68.701 68.868 0.062 0.000 1.261 31 T HN 0.475 nan 8.240 nan 0.000 0.537 32 C N 3.454 122.802 119.300 0.080 0.000 2.340 32 C HA 0.633 5.093 4.460 -0.000 0.000 0.375 32 C C 1.226 176.298 174.990 0.136 0.000 1.306 32 C CA -1.276 57.791 59.018 0.082 0.000 1.622 32 C CB -2.658 25.111 27.740 0.048 0.000 1.719 32 C HN 0.535 nan 8.230 nan 0.000 0.592 33 S N 0.405 116.202 115.700 0.162 0.000 2.549 33 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 33 S C -0.541 174.180 174.600 0.202 0.000 1.320 33 S CA 0.185 58.527 58.200 0.236 0.000 1.058 33 S CB -0.076 63.238 63.200 0.189 0.000 0.882 33 S HN 1.085 nan 8.310 nan 0.000 0.498 34 Y N 1.995 122.323 120.300 0.047 0.000 2.758 34 Y HA -0.132 4.418 4.550 -0.000 0.000 0.038 34 Y C -1.347 174.593 175.900 0.067 0.000 1.989 34 Y CA 0.237 58.369 58.100 0.053 0.000 1.229 34 Y CB -1.158 37.333 38.460 0.053 0.000 1.896 34 Y HN 0.613 nan 8.280 nan 0.000 0.287 35 V N 6.040 125.811 119.914 -0.240 0.000 3.007 35 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 35 V C -0.551 175.416 176.094 -0.212 0.000 1.120 35 V CA -0.120 62.123 62.300 -0.095 0.000 0.980 35 V CB 2.267 34.074 31.823 -0.027 0.000 1.033 35 V HN 0.562 nan 8.190 nan 0.000 0.429 36 E N 1.475 121.653 120.200 -0.037 0.000 2.392 36 E HA 0.616 4.966 4.350 -0.000 0.000 0.279 36 E C -1.747 174.877 176.600 0.040 0.000 0.964 36 E CA -1.080 55.304 56.400 -0.026 0.000 0.777 36 E CB 2.286 31.977 29.700 -0.015 0.000 1.249 36 E HN 0.670 nan 8.360 nan 0.000 0.449 37 E N 1.254 121.460 120.200 0.010 0.000 2.130 37 E HA 0.563 4.913 4.350 -0.000 0.000 0.284 37 E C -0.371 176.245 176.600 0.028 0.000 1.018 37 E CA -0.749 55.656 56.400 0.007 0.000 0.817 37 E CB 1.476 31.166 29.700 -0.017 0.000 1.078 37 E HN 0.649 nan 8.360 nan 0.000 0.396 38 A N 3.163 126.013 122.820 0.050 0.000 2.346 38 A HA 0.499 4.819 4.320 -0.000 0.000 0.252 38 A C 1.294 178.881 177.584 0.004 0.000 1.089 38 A CA 0.082 52.153 52.037 0.055 0.000 0.797 38 A CB 0.315 19.386 19.000 0.118 0.000 1.047 38 A HN 0.765 nan 8.150 nan 0.000 0.494 39 G N -0.307 108.484 108.800 -0.016 0.000 2.616 39 G HA2 0.118 4.078 3.960 -0.000 0.000 0.215 39 G HA3 0.118 4.078 3.960 -0.000 0.000 0.215 39 G C 0.844 175.725 174.900 -0.032 0.000 1.284 39 G CA 1.205 46.287 45.100 -0.030 0.000 0.823 39 G HN 1.057 nan 8.290 nan 0.000 0.569 40 S N 1.630 117.304 115.700 -0.043 0.000 2.528 40 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 40 S C -2.575 172.002 174.600 -0.039 0.000 1.123 40 S CA -1.368 56.808 58.200 -0.041 0.000 1.138 40 S CB 0.659 63.831 63.200 -0.047 0.000 0.984 40 S HN 0.068 nan 8.310 nan 0.000 0.474 41 P HA 0.009 nan 4.420 nan 0.000 0.259 41 P C 0.194 177.468 177.300 -0.044 0.000 1.155 41 P CA 0.383 63.460 63.100 -0.038 0.000 0.759 41 P CB 0.086 31.752 31.700 -0.057 0.000 0.753 42 L N 0.135 121.346 121.223 -0.020 0.000 0.587 42 L HA -0.221 4.119 4.340 -0.000 0.000 0.356 42 L C 0.391 177.185 176.870 -0.127 0.000 0.984 42 L CA 0.185 54.982 54.840 -0.073 0.000 1.223 42 L CB -0.542 41.423 42.059 -0.157 0.000 0.012 42 L HN 0.143 nan 8.230 nan 0.000 0.092 43 V N 0.367 120.121 119.914 -0.268 0.000 3.700 43 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 43 V C -0.174 175.699 176.094 -0.368 0.000 1.067 43 V CA -0.147 61.996 62.300 -0.262 0.000 0.897 43 V CB 0.605 32.304 31.823 -0.206 0.000 1.231 43 V HN 0.580 nan 8.190 nan 0.000 0.425 44 Y N 0.612 120.973 120.300 0.102 0.000 2.764 44 Y HA 0.488 5.038 4.550 -0.000 0.000 0.350 44 Y C 0.539 176.519 175.900 0.133 0.000 0.982 44 Y CA -0.891 57.264 58.100 0.093 0.000 1.431 44 Y CB -0.218 38.286 38.460 0.073 0.000 1.326 44 Y HN 0.523 nan 8.280 nan 0.000 0.550 45 R N -0.656 119.970 120.500 0.210 0.000 2.254 45 R HA 0.529 4.869 4.340 -0.000 0.000 0.318 45 R C -0.115 176.298 176.300 0.187 0.000 1.031 45 R CA 0.035 56.293 56.100 0.263 0.000 0.905 45 R CB 0.639 31.032 30.300 0.154 0.000 1.050 45 R HN 0.392 nan 8.270 nan 0.000 0.456 46 H N 1.225 120.334 119.070 0.065 0.000 1.905 46 H HA -0.034 4.522 4.556 -0.000 0.000 0.114 46 H C -0.917 174.441 175.328 0.051 0.000 1.303 46 H CA 0.796 56.885 56.048 0.068 0.000 0.488 46 H CB 0.047 29.849 29.762 0.067 0.000 0.380 46 H HN 0.697 nan 8.280 nan 0.000 0.205 47 E N 0.851 121.242 120.200 0.317 0.000 7.656 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.464 47 E C 0.339 177.076 176.600 0.228 0.000 0.427 47 E CA 1.295 57.812 56.400 0.197 0.000 0.757 47 E CB -0.735 29.032 29.700 0.113 0.000 0.971 47 E HN 0.541 nan 8.360 nan 0.000 0.293 48 L N 1.266 122.574 121.223 0.142 0.000 2.758 48 L HA 0.337 4.677 4.340 -0.000 0.000 0.234 48 L C 0.993 177.906 176.870 0.071 0.000 1.049 48 L CA 0.112 55.020 54.840 0.112 0.000 0.908 48 L CB 0.511 42.624 42.059 0.091 0.000 1.362 48 L HN 0.391 nan 8.230 nan 0.000 0.499 49 I N 1.012 121.618 120.570 0.060 0.000 2.359 49 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 49 I C -0.454 175.694 176.117 0.053 0.000 1.018 49 I CA -0.107 61.223 61.300 0.051 0.000 1.173 49 I CB 1.662 39.688 38.000 0.044 0.000 1.326 49 I HN 0.038 nan 8.210 nan 0.000 0.462 50 T N 3.208 117.793 114.554 0.051 0.000 2.929 50 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 50 T C 0.508 175.235 174.700 0.044 0.000 1.014 50 T CA -0.647 61.481 62.100 0.046 0.000 1.051 50 T CB 2.336 71.228 68.868 0.039 0.000 1.028 50 T HN 0.410 nan 8.240 nan 0.000 0.485 51 N N 0.007 118.730 118.700 0.038 0.000 2.557 51 N HA 0.152 4.892 4.740 -0.000 0.000 0.217 51 N C 0.168 175.681 175.510 0.004 0.000 1.062 51 N CA -0.309 52.762 53.050 0.035 0.000 0.863 51 N CB 0.054 38.568 38.487 0.046 0.000 1.390 51 N HN 0.664 nan 8.380 nan 0.000 0.445 52 I N 0.902 121.476 120.570 0.006 0.000 2.581 52 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 52 I C 0.957 177.061 176.117 -0.021 0.000 1.129 52 I CA 0.913 62.208 61.300 -0.009 0.000 1.397 52 I CB 0.234 38.239 38.000 0.008 0.000 1.399 52 I HN 0.393 nan 8.210 nan 0.000 0.537 53 G N 4.973 113.743 108.800 -0.050 0.000 3.658 53 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 53 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 53 G C 0.556 175.397 174.900 -0.098 0.000 0.917 53 G CA 0.039 45.105 45.100 -0.056 0.000 0.865 53 G HN 0.569 nan 8.290 nan 0.000 0.652 54 E N 0.443 120.548 120.200 -0.158 0.000 2.489 54 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 54 E C 0.532 177.007 176.600 -0.207 0.000 1.006 54 E CA 0.421 56.656 56.400 -0.274 0.000 0.936 54 E CB 0.643 29.955 29.700 -0.646 0.000 1.002 54 E HN 0.217 nan 8.360 nan 0.000 0.488 55 T N 1.685 116.161 114.554 -0.131 0.000 3.843 55 T HA 0.349 4.699 4.350 -0.000 0.000 0.227 55 T C -0.026 174.641 174.700 -0.055 0.000 1.043 55 T CA -0.180 61.880 62.100 -0.067 0.000 1.012 55 T CB -0.042 68.802 68.868 -0.040 0.000 1.279 55 T HN 0.062 nan 8.240 nan 0.000 0.730 56 A N 1.207 123.981 122.820 -0.077 0.000 2.294 56 A HA 0.641 4.961 4.320 -0.000 0.000 0.316 56 A C 1.298 178.825 177.584 -0.094 0.000 1.359 56 A CA -0.349 51.629 52.037 -0.098 0.000 0.956 56 A CB -0.401 18.510 19.000 -0.148 0.000 1.155 56 A HN 0.853 nan 8.150 nan 0.000 0.544 57 G N 1.818 110.581 108.800 -0.062 0.000 2.371 57 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.299 57 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.299 57 G C 0.087 174.966 174.900 -0.034 0.000 1.014 57 G CA 0.325 45.395 45.100 -0.050 0.000 1.097 57 G HN 1.271 nan 8.290 nan 0.000 0.512 58 V N 1.167 121.077 119.914 -0.008 0.000 2.276 58 V HA 0.261 4.381 4.120 -0.000 0.000 0.249 58 V C 1.261 177.367 176.094 0.020 0.000 1.160 58 V CA -0.115 62.196 62.300 0.019 0.000 1.042 58 V CB 0.362 32.210 31.823 0.042 0.000 1.224 58 V HN 0.411 nan 8.190 nan 0.000 0.496 59 V N 3.852 123.774 119.914 0.013 0.000 3.871 59 V HA 0.218 4.338 4.120 -0.000 0.000 0.274 59 V C 1.261 177.371 176.094 0.027 0.000 1.104 59 V CA -0.526 61.783 62.300 0.015 0.000 0.852 59 V CB 0.797 32.622 31.823 0.004 0.000 1.222 59 V HN 0.604 nan 8.190 nan 0.000 0.420 60 Q N -0.476 119.338 119.800 0.024 0.000 2.354 60 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 60 Q C 1.265 177.281 176.000 0.026 0.000 0.933 60 Q CA 0.806 56.627 55.803 0.031 0.000 0.901 60 Q CB 0.095 28.849 28.738 0.027 0.000 1.007 60 Q HN 0.749 nan 8.270 nan 0.000 0.495 61 D N -0.229 120.180 120.400 0.016 0.000 2.340 61 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 61 D C 1.224 177.528 176.300 0.006 0.000 1.039 61 D CA 0.138 54.144 54.000 0.009 0.000 0.866 61 D CB 0.273 41.074 40.800 0.000 0.000 0.913 61 D HN 0.319 nan 8.370 nan 0.000 0.523 62 I N 0.774 121.351 120.570 0.012 0.000 2.756 62 I HA -0.097 4.073 4.170 -0.000 0.000 0.262 62 I C 1.998 178.127 176.117 0.020 0.000 1.225 62 I CA 0.687 61.993 61.300 0.010 0.000 1.472 62 I CB 0.203 38.217 38.000 0.023 0.000 1.094 62 I HN -0.063 nan 8.210 nan 0.000 0.454 63 G N -0.267 108.551 108.800 0.030 0.000 2.484 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 63 G C 1.595 176.508 174.900 0.021 0.000 1.130 63 G CA 0.764 45.885 45.100 0.035 0.000 0.784 63 G HN 0.543 nan 8.290 nan 0.000 0.543 64 S N -0.323 115.384 115.700 0.012 0.000 2.524 64 S HA 0.066 4.536 4.470 -0.000 0.000 0.216 64 S C 0.577 175.173 174.600 -0.005 0.000 0.987 64 S CA -0.082 58.121 58.200 0.005 0.000 0.909 64 S CB 0.227 63.429 63.200 0.004 0.000 0.781 64 S HN 0.179 nan 8.310 nan 0.000 0.521 65 D N 3.884 124.276 120.400 -0.012 0.000 2.363 65 D HA 0.224 4.864 4.640 -0.000 0.000 0.263 65 D C -1.616 174.666 176.300 -0.030 0.000 1.258 65 D CA -1.809 52.175 54.000 -0.027 0.000 0.907 65 D CB 1.305 42.081 40.800 -0.041 0.000 1.107 65 D HN 0.124 nan 8.370 nan 0.000 0.495 66 P HA 0.000 nan 4.420 nan 0.000 0.251 66 P C 1.073 178.348 177.300 -0.043 0.000 1.223 66 P CA 0.389 63.472 63.100 -0.029 0.000 0.796 66 P CB 0.062 31.751 31.700 -0.019 0.000 1.068 67 T N -2.207 112.314 114.554 -0.053 0.000 2.915 67 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 67 T C 0.792 175.437 174.700 -0.092 0.000 1.071 67 T CA 0.682 62.743 62.100 -0.065 0.000 1.132 67 T CB -0.820 68.006 68.868 -0.070 0.000 0.878 67 T HN 0.013 nan 8.240 nan 0.000 0.479 68 L N 3.096 124.254 121.223 -0.109 0.000 2.282 68 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 68 L C -2.003 174.732 176.870 -0.224 0.000 1.033 68 L CA -2.644 52.088 54.840 -0.180 0.000 0.807 68 L CB 0.987 42.959 42.059 -0.146 0.000 1.209 68 L HN 0.008 nan 8.230 nan 0.000 0.423 69 P HA 0.158 nan 4.420 nan 0.000 0.272 69 P C -0.993 176.202 177.300 -0.174 0.000 1.254 69 P CA -0.376 62.571 63.100 -0.255 0.000 0.795 69 P CB 0.613 32.152 31.700 -0.268 0.000 1.022 70 R N -0.098 120.452 120.500 0.082 0.000 2.575 70 R HA 0.499 4.839 4.340 -0.000 0.000 0.293 70 R C 0.215 176.699 176.300 0.307 0.000 0.983 70 R CA -0.484 55.727 56.100 0.186 0.000 0.887 70 R CB 1.912 32.280 30.300 0.114 0.000 1.184 70 R HN 0.688 nan 8.270 nan 0.000 0.445 71 S N 0.169 116.089 115.700 0.367 0.000 3.565 71 S HA 0.394 4.864 4.470 -0.000 0.000 0.242 71 S C 0.256 174.983 174.600 0.212 0.000 1.023 71 S CA -0.255 58.117 58.200 0.286 0.000 1.300 71 S CB 1.240 64.601 63.200 0.269 0.000 1.198 71 S HN 0.687 nan 8.310 nan 0.000 0.697 72 D N -1.471 119.034 120.400 0.174 0.000 2.480 72 D HA 0.092 4.732 4.640 -0.000 0.000 0.276 72 D C -0.108 176.225 176.300 0.055 0.000 1.294 72 D CA -0.375 53.689 54.000 0.107 0.000 0.829 72 D CB 0.064 40.904 40.800 0.066 0.000 1.242 72 D HN 0.270 nan 8.370 nan 0.000 0.513 73 R N 1.546 122.053 120.500 0.011 0.000 2.679 73 R HA 0.168 4.508 4.340 -0.000 0.000 0.268 73 R C 0.523 176.767 176.300 -0.092 0.000 1.044 73 R CA 0.146 56.166 56.100 -0.135 0.000 1.105 73 R CB 1.096 31.147 30.300 -0.415 0.000 0.989 73 R HN 0.221 nan 8.270 nan 0.000 0.447 74 E N 0.349 120.488 120.200 -0.101 0.000 2.435 74 E HA -0.029 4.320 4.350 -0.000 0.000 0.256 74 E C -0.609 175.851 176.600 -0.233 0.000 1.245 74 E CA 0.100 56.457 56.400 -0.072 0.000 0.989 74 E CB 0.752 30.425 29.700 -0.044 0.000 0.983 74 E HN 0.401 nan 8.360 nan 0.000 0.480 75 C N 2.899 122.035 119.300 -0.274 0.000 2.322 75 C HA 0.355 4.814 4.460 -0.000 0.000 0.324 75 C C -1.765 172.898 174.990 -0.545 0.000 1.249 75 C CA -2.127 56.465 59.018 -0.711 0.000 1.453 75 C CB 0.231 27.835 27.740 -0.226 0.000 2.145 75 C HN 0.538 nan 8.230 nan 0.000 0.466 76 P HA -0.157 nan 4.420 nan 0.000 0.213 76 P C 1.297 178.374 177.300 -0.372 0.000 1.170 76 P CA 1.948 64.853 63.100 -0.325 0.000 0.902 76 P CB 0.096 31.676 31.700 -0.200 0.000 0.789 77 K N -1.597 118.476 120.400 -0.546 0.000 2.211 77 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 77 K C 0.187 176.472 176.600 -0.524 0.000 1.050 77 K CA 0.911 56.877 56.287 -0.533 0.000 0.945 77 K CB -0.237 31.826 32.500 -0.729 0.000 0.732 77 K HN 0.349 nan 8.250 nan 0.000 0.451 78 c N -0.765 117.428 118.600 -0.679 0.000 3.113 78 c HA 0.416 4.986 4.570 -0.000 0.000 0.376 78 c C -1.505 172.204 174.090 -0.636 0.000 1.077 78 c CA -1.487 54.476 56.329 -0.610 0.000 1.253 78 c CB 0.245 42.587 42.510 -0.280 0.000 1.637 78 c HN 0.310 nan 8.230 nan 0.000 0.535 79 H N 0.926 119.963 119.070 -0.055 0.000 2.906 79 H HA 0.741 5.297 4.556 -0.000 0.000 0.324 79 H C 0.012 175.334 175.328 -0.011 0.000 0.973 79 H CA 0.384 56.411 56.048 -0.036 0.000 1.321 79 H CB 1.252 30.983 29.762 -0.052 0.000 1.535 79 H HN 1.260 nan 8.280 nan 0.000 0.518 80 S N 2.124 117.882 115.700 0.096 0.000 3.598 80 S HA -0.182 4.288 4.470 -0.000 0.000 0.602 80 S C 0.562 175.228 174.600 0.110 0.000 0.614 80 S CA 0.046 58.295 58.200 0.083 0.000 1.417 80 S CB -0.439 62.786 63.200 0.043 0.000 0.922 80 S HN 0.876 nan 8.310 nan 0.000 0.924 81 R N 1.175 121.738 120.500 0.104 0.000 2.437 81 R HA 0.135 4.475 4.340 -0.000 0.000 0.257 81 R C -0.190 176.188 176.300 0.131 0.000 0.927 81 R CA -0.319 55.847 56.100 0.110 0.000 1.078 81 R CB 0.407 30.756 30.300 0.082 0.000 1.161 81 R HN 0.492 nan 8.270 nan 0.000 0.529 82 E N 2.852 123.128 120.200 0.127 0.000 2.129 82 E HA 0.037 4.387 4.350 -0.000 0.000 0.283 82 E C -0.556 176.152 176.600 0.179 0.000 1.080 82 E CA 0.141 56.622 56.400 0.134 0.000 0.867 82 E CB 0.641 30.403 29.700 0.104 0.000 1.056 82 E HN 0.324 nan 8.360 nan 0.000 0.404 83 N N 0.651 119.479 118.700 0.213 0.000 2.525 83 N HA 0.431 5.171 4.740 -0.000 0.000 0.270 83 N C -1.407 174.244 175.510 0.235 0.000 1.321 83 N CA -0.767 52.450 53.050 0.279 0.000 0.797 83 N CB 2.394 41.136 38.487 0.426 0.000 1.529 83 N HN 0.163 nan 8.380 nan 0.000 0.491 84 V N 1.011 121.040 119.914 0.191 0.000 2.569 84 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 84 V C -1.477 174.601 176.094 -0.028 0.000 1.044 84 V CA -0.708 61.640 62.300 0.080 0.000 0.874 84 V CB 0.635 32.488 31.823 0.051 0.000 1.002 84 V HN 0.697 nan 8.190 nan 0.000 0.424 85 F N 6.891 126.692 119.950 -0.249 0.000 2.594 85 F HA 1.024 5.551 4.527 -0.000 0.000 0.335 85 F C -0.821 174.795 175.800 -0.306 0.000 1.058 85 F CA -1.046 56.557 58.000 -0.662 0.000 0.981 85 F CB 1.650 39.933 39.000 -1.195 0.000 1.289 85 F HN 0.621 nan 8.300 nan 0.000 0.490 86 F N -1.579 118.333 119.950 -0.063 0.000 3.523 86 F HA 0.657 5.184 4.527 -0.000 0.000 0.328 86 F C -1.540 174.353 175.800 0.156 0.000 1.181 86 F CA -1.434 56.552 58.000 -0.024 0.000 0.901 86 F CB 0.635 39.581 39.000 -0.090 0.000 1.586 86 F HN 0.529 nan 8.300 nan 0.000 0.520 87 Q N -0.024 120.097 119.800 0.534 0.000 2.416 87 Q HA 0.466 4.806 4.340 -0.000 0.000 0.279 87 Q C -0.890 175.466 176.000 0.595 0.000 1.101 87 Q CA -1.421 54.630 55.803 0.413 0.000 0.830 87 Q CB 2.090 30.966 28.738 0.230 0.000 1.402 87 Q HN 0.740 nan 8.270 nan 0.000 0.445 88 S N 0.610 116.656 115.700 0.577 0.000 2.784 88 S HA -0.133 4.337 4.470 -0.000 0.000 0.322 88 S C 0.490 175.209 174.600 0.197 0.000 1.234 88 S CA 0.516 58.981 58.200 0.442 0.000 1.064 88 S CB 0.210 63.633 63.200 0.372 0.000 0.787 88 S HN 0.548 nan 8.310 nan 0.000 0.506 89 Q N 3.113 122.961 119.800 0.080 0.000 2.373 89 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 89 Q C 0.428 176.416 176.000 -0.020 0.000 0.942 89 Q CA 0.354 56.144 55.803 -0.021 0.000 0.953 89 Q CB 0.136 28.794 28.738 -0.134 0.000 1.022 89 Q HN 0.757 nan 8.270 nan 0.000 0.502 90 Q N 1.103 120.910 119.800 0.011 0.000 3.122 90 Q HA 0.125 4.465 4.340 -0.000 0.000 0.360 90 Q C -0.483 175.535 176.000 0.030 0.000 1.300 90 Q CA -0.237 55.574 55.803 0.013 0.000 0.982 90 Q CB 0.312 29.062 28.738 0.020 0.000 1.534 90 Q HN 0.022 nan 8.270 nan 0.000 0.474 91 R N 1.434 121.946 120.500 0.021 0.000 2.446 91 R HA 0.058 4.398 4.340 -0.000 0.000 0.325 91 R C 0.289 176.601 176.300 0.019 0.000 0.997 91 R CA 0.578 56.692 56.100 0.024 0.000 1.010 91 R CB 0.352 30.659 30.300 0.012 0.000 0.946 91 R HN 0.326 nan 8.270 nan 0.000 0.422 92 R N 2.955 123.470 120.500 0.026 0.000 2.834 92 R HA 0.290 4.630 4.340 -0.000 0.000 0.095 92 R C 0.587 176.901 176.300 0.023 0.000 0.743 92 R CA 0.010 56.123 56.100 0.022 0.000 0.563 92 R CB 0.069 30.383 30.300 0.024 0.000 0.484 92 R HN 0.231 nan 8.270 nan 0.000 0.336 93 K N 0.603 121.018 120.400 0.024 0.000 2.253 93 K HA 0.196 4.516 4.320 -0.000 0.000 0.225 93 K C -0.684 175.932 176.600 0.026 0.000 1.037 93 K CA 0.857 57.157 56.287 0.023 0.000 0.928 93 K CB -0.065 32.447 32.500 0.020 0.000 1.057 93 K HN 0.587 nan 8.250 nan 0.000 0.462 94 D N 1.710 122.127 120.400 0.028 0.000 2.346 94 D HA 0.027 4.667 4.640 -0.000 0.000 0.260 94 D C -0.802 175.522 176.300 0.039 0.000 1.252 94 D CA 0.150 54.169 54.000 0.031 0.000 0.895 94 D CB 0.884 41.701 40.800 0.029 0.000 1.097 94 D HN -0.021 nan 8.370 nan 0.000 0.489 95 T N 1.216 115.794 114.554 0.041 0.000 2.779 95 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 95 T C 0.101 174.832 174.700 0.051 0.000 0.987 95 T CA -0.907 61.225 62.100 0.054 0.000 0.966 95 T CB 1.092 69.994 68.868 0.056 0.000 0.933 95 T HN 0.384 nan 8.240 nan 0.000 0.442 96 S N 3.608 119.347 115.700 0.065 0.000 2.400 96 S HA 0.289 4.759 4.470 -0.000 0.000 0.295 96 S C 0.433 175.063 174.600 0.050 0.000 1.113 96 S CA -0.798 57.433 58.200 0.052 0.000 1.064 96 S CB 0.155 63.392 63.200 0.061 0.000 0.990 96 S HN 0.751 nan 8.310 nan 0.000 0.502 97 M N 4.500 124.114 119.600 0.022 0.000 3.759 97 M HA 0.134 4.614 4.480 -0.000 0.000 0.190 97 M C -0.906 175.361 176.300 -0.055 0.000 1.478 97 M CA -0.123 55.184 55.300 0.012 0.000 1.691 97 M CB -0.670 31.937 32.600 0.013 0.000 1.113 97 M HN 0.522 nan 8.290 nan 0.000 0.542 98 V N 2.257 122.101 119.914 -0.118 0.000 2.686 98 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 98 V C 0.246 176.013 176.094 -0.544 0.000 1.057 98 V CA -0.652 61.447 62.300 -0.334 0.000 1.012 98 V CB 1.436 32.980 31.823 -0.464 0.000 1.006 98 V HN 0.466 nan 8.190 nan 0.000 0.477 99 L N 4.177 125.087 121.223 -0.522 0.000 2.275 99 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 99 L C -0.890 175.515 176.870 -0.776 0.000 1.046 99 L CA -0.014 54.484 54.840 -0.569 0.000 0.805 99 L CB 0.560 42.314 42.059 -0.508 0.000 1.193 99 L HN 0.465 nan 8.230 nan 0.000 0.426 100 F N 2.927 122.506 119.950 -0.618 0.000 2.388 100 F HA 0.479 5.006 4.527 -0.000 0.000 0.358 100 F C -0.197 175.028 175.800 -0.958 0.000 1.122 100 F CA -0.471 57.125 58.000 -0.675 0.000 1.056 100 F CB 0.901 39.473 39.000 -0.713 0.000 1.155 100 F HN 0.168 nan 8.300 nan 0.000 0.461 101 F N 2.530 122.054 119.950 -0.709 0.000 2.421 101 F HA 0.635 5.162 4.527 -0.000 0.000 0.337 101 F C -0.149 175.167 175.800 -0.806 0.000 1.105 101 F CA -1.299 56.246 58.000 -0.758 0.000 1.049 101 F CB 1.340 39.794 39.000 -0.909 0.000 1.139 101 F HN 0.023 nan 8.300 nan 0.000 0.479 102 V N 2.584 122.405 119.914 -0.155 0.000 2.513 102 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 102 V C -0.338 175.851 176.094 0.158 0.000 1.035 102 V CA -1.024 61.267 62.300 -0.015 0.000 0.889 102 V CB 1.832 33.686 31.823 0.052 0.000 0.988 102 V HN 0.992 nan 8.190 nan 0.000 0.440 103 C N 5.105 124.544 119.300 0.231 0.000 2.463 103 C HA 0.482 4.942 4.460 -0.000 0.000 0.380 103 C C 1.520 176.618 174.990 0.180 0.000 1.264 103 C CA -0.230 58.955 59.018 0.278 0.000 2.161 103 C CB -0.177 27.792 27.740 0.382 0.000 2.515 103 C HN 0.977 nan 8.230 nan 0.000 0.565 104 L N 3.654 124.968 121.223 0.152 0.000 2.408 104 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 104 L C 2.507 179.433 176.870 0.093 0.000 1.081 104 L CA 0.716 55.621 54.840 0.109 0.000 0.840 104 L CB -0.184 41.931 42.059 0.094 0.000 1.002 104 L HN 0.844 nan 8.230 nan 0.000 0.468 105 S N -1.667 114.092 115.700 0.099 0.000 2.562 105 S HA -0.055 4.414 4.470 -0.000 0.000 0.221 105 S C 1.398 176.039 174.600 0.069 0.000 0.975 105 S CA 0.570 58.813 58.200 0.072 0.000 0.918 105 S CB -0.068 63.167 63.200 0.059 0.000 0.772 105 S HN 0.550 nan 8.310 nan 0.000 0.531 106 c N -1.185 117.479 118.600 0.106 0.000 3.721 106 c HA 0.457 5.027 4.570 -0.000 0.000 0.562 106 c C 1.331 175.509 174.090 0.146 0.000 1.399 106 c CA 0.107 56.506 56.329 0.116 0.000 2.478 106 c CB -0.280 42.322 42.510 0.154 0.000 3.668 106 c HN 0.459 nan 8.230 nan 0.000 0.565 107 S N 0.371 116.165 115.700 0.157 0.000 3.127 107 S HA -0.234 4.236 4.470 -0.000 0.000 0.281 107 S C 0.083 174.783 174.600 0.166 0.000 1.293 107 S CA 1.453 59.733 58.200 0.133 0.000 1.156 107 S CB -2.011 61.245 63.200 0.093 0.000 1.389 107 S HN 1.009 nan 8.310 nan 0.000 0.672 108 H N 0.010 119.147 119.070 0.111 0.000 2.482 108 H HA 0.688 5.244 4.556 -0.000 0.000 0.344 108 H C -0.128 175.328 175.328 0.214 0.000 1.151 108 H CA -0.873 55.254 56.048 0.132 0.000 1.300 108 H CB 0.486 30.310 29.762 0.104 0.000 1.494 108 H HN 0.228 nan 8.280 nan 0.000 0.542 109 I N 3.182 123.614 120.570 -0.230 0.000 2.525 109 I HA 0.413 4.582 4.170 -0.000 0.000 0.301 109 I C -0.653 175.414 176.117 -0.083 0.000 0.992 109 I CA -0.751 60.440 61.300 -0.182 0.000 1.162 109 I CB 1.159 39.144 38.000 -0.025 0.000 1.332 109 I HN 0.738 nan 8.210 nan 0.000 0.458 110 F N 0.396 120.255 119.950 -0.152 0.000 2.985 110 F HA 0.901 5.428 4.527 -0.000 0.000 0.322 110 F C -0.835 175.053 175.800 0.147 0.000 1.187 110 F CA -0.666 57.338 58.000 0.008 0.000 0.910 110 F CB 1.148 40.151 39.000 0.005 0.000 1.411 110 F HN 0.412 nan 8.300 nan 0.000 0.492 111 T N -0.562 114.162 114.554 0.283 0.000 2.858 111 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 111 T C 0.039 174.823 174.700 0.140 0.000 1.052 111 T CA -0.090 62.093 62.100 0.137 0.000 1.009 111 T CB 1.330 70.275 68.868 0.129 0.000 1.241 111 T HN 0.901 nan 8.240 nan 0.000 0.542 112 S N -1.389 114.324 115.700 0.022 0.000 2.632 112 S HA 0.151 4.621 4.470 -0.000 0.000 0.237 112 S C 0.200 174.780 174.600 -0.034 0.000 1.037 112 S CA -0.232 57.983 58.200 0.024 0.000 1.009 112 S CB -0.109 63.187 63.200 0.159 0.000 0.974 112 S HN 0.594 nan 8.310 nan 0.000 0.544 113 D N 2.788 123.151 120.400 -0.062 0.000 2.376 113 D HA 0.110 4.750 4.640 -0.000 0.000 0.278 113 D C -0.432 175.862 176.300 -0.011 0.000 1.384 113 D CA 0.701 54.674 54.000 -0.044 0.000 1.033 113 D CB 0.279 41.062 40.800 -0.029 0.000 1.102 113 D HN 0.415 nan 8.370 nan 0.000 0.530 114 Q N 3.082 122.872 119.800 -0.017 0.000 2.425 114 Q HA 0.286 4.626 4.340 -0.000 0.000 0.254 114 Q C -1.100 174.896 176.000 -0.008 0.000 1.032 114 Q CA -0.571 55.226 55.803 -0.011 0.000 0.798 114 Q CB 0.620 29.346 28.738 -0.020 0.000 1.210 114 Q HN 0.135 nan 8.270 nan 0.000 0.491 115 K N 2.906 123.305 120.400 -0.001 0.000 2.376 115 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 115 K C -0.183 176.426 176.600 0.014 0.000 0.939 115 K CA -0.422 55.869 56.287 0.007 0.000 0.809 115 K CB 1.496 33.999 32.500 0.006 0.000 1.121 115 K HN 0.566 nan 8.250 nan 0.000 0.425 116 N N 2.590 121.304 118.700 0.023 0.000 2.082 116 N HA -0.038 4.702 4.740 -0.000 0.000 0.228 116 N C -0.824 174.713 175.510 0.045 0.000 1.341 116 N CA -0.013 53.057 53.050 0.033 0.000 0.873 116 N CB 0.715 39.223 38.487 0.035 0.000 1.137 116 N HN 0.714 nan 8.380 nan 0.000 0.505 117 K N 1.024 121.454 120.400 0.049 0.000 1.800 117 K HA -0.309 4.011 4.320 -0.000 0.000 0.567 117 K C -0.490 176.157 176.600 0.078 0.000 1.766 117 K CA 0.675 56.997 56.287 0.059 0.000 0.996 117 K CB -0.514 32.014 32.500 0.045 0.000 1.627 117 K HN 0.090 nan 8.250 nan 0.000 0.691 118 R N -1.405 119.142 120.500 0.077 0.000 1.210 118 R HA -0.095 4.245 4.340 -0.000 0.000 0.422 118 R C -0.543 175.823 176.300 0.109 0.000 1.319 118 R CA 1.419 57.571 56.100 0.085 0.000 0.951 118 R CB -1.720 28.630 30.300 0.084 0.000 3.017 118 R HN 0.801 nan 8.270 nan 0.000 0.506 119 T N 5.524 120.140 114.554 0.103 0.000 3.609 119 T HA 0.118 4.468 4.350 -0.000 0.000 0.245 119 T C 0.342 175.111 174.700 0.114 0.000 0.980 119 T CA 0.580 62.756 62.100 0.126 0.000 0.940 119 T CB -0.462 68.476 68.868 0.116 0.000 1.105 119 T HN 0.596 nan 8.240 nan 0.000 0.627 120 Q N 0.000 119.864 119.800 0.106 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 120 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481