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 2nvt_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 0.000 174.655 174.700 -0.075 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 T N 2.774 117.185 114.554 -0.237 0.000 0.564 3 T HA 0.012 4.362 4.350 -0.000 0.000 0.771 3 T C -0.977 173.505 174.700 -0.365 0.000 0.992 3 T CA 0.463 62.358 62.100 -0.340 0.000 4.064 3 T CB -1.777 66.978 68.868 -0.189 0.000 2.295 3 T HN 0.916 nan 8.240 nan 0.000 0.396 4 F N -0.405 119.364 119.950 -0.301 0.000 2.578 4 F HA 0.874 5.401 4.527 -0.000 0.000 0.311 4 F C -0.037 175.345 175.800 -0.697 0.000 1.094 4 F CA -1.716 55.979 58.000 -0.508 0.000 0.923 4 F CB 1.408 40.137 39.000 -0.452 0.000 1.230 4 F HN 0.572 nan 8.300 nan 0.000 0.450 5 R N 1.194 121.372 120.500 -0.537 0.000 2.700 5 R HA 0.772 5.112 4.340 -0.000 0.000 0.253 5 R C -1.450 174.448 176.300 -0.671 0.000 1.091 5 R CA -0.801 54.952 56.100 -0.578 0.000 1.104 5 R CB 1.193 31.308 30.300 -0.307 0.000 1.202 5 R HN 0.635 nan 8.270 nan 0.000 0.532 6 F N -1.173 118.762 119.950 -0.025 0.000 2.575 6 F HA 0.377 4.904 4.527 -0.000 0.000 0.330 6 F C 0.339 176.148 175.800 0.015 0.000 1.056 6 F CA -1.083 56.904 58.000 -0.020 0.000 0.964 6 F CB 1.137 40.119 39.000 -0.031 0.000 1.258 6 F HN 0.375 nan 8.300 nan 0.000 0.484 7 C N 2.752 122.187 119.300 0.225 0.000 2.657 7 C HA 0.095 4.555 4.460 -0.000 0.000 0.420 7 C C 2.182 177.046 174.990 -0.210 0.000 1.323 7 C CA -0.234 58.813 59.018 0.049 0.000 1.894 7 C CB -0.003 27.778 27.740 0.069 0.000 2.681 7 C HN 0.992 nan 8.230 nan 0.000 0.613 8 R N 1.870 121.937 120.500 -0.722 0.000 2.061 8 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 8 R C 1.380 177.494 176.300 -0.310 0.000 1.140 8 R CA 2.323 58.112 56.100 -0.518 0.000 0.940 8 R CB -0.150 29.707 30.300 -0.738 0.000 0.839 8 R HN 0.859 nan 8.270 nan 0.000 0.429 9 D N -0.921 119.280 120.400 -0.331 0.000 2.333 9 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 9 D C 1.505 177.748 176.300 -0.094 0.000 0.984 9 D CA 0.500 54.404 54.000 -0.160 0.000 0.873 9 D CB 0.250 40.983 40.800 -0.112 0.000 0.935 9 D HN 0.337 nan 8.370 nan 0.000 0.521 10 C N -0.181 119.069 119.300 -0.085 0.000 2.935 10 C HA 0.166 4.626 4.460 -0.000 0.000 0.308 10 C C 0.833 175.790 174.990 -0.055 0.000 1.263 10 C CA -0.693 58.300 59.018 -0.042 0.000 1.738 10 C CB -0.841 26.899 27.740 -0.001 0.000 2.237 10 C HN 0.274 nan 8.230 nan 0.000 0.600 11 N N 2.529 121.193 118.700 -0.061 0.000 2.696 11 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 11 N C -0.692 174.747 175.510 -0.119 0.000 1.031 11 N CA 0.521 53.515 53.050 -0.093 0.000 0.730 11 N CB -1.525 36.871 38.487 -0.152 0.000 0.894 11 N HN 0.705 nan 8.380 nan 0.000 0.544 12 N N -0.335 118.367 118.700 0.003 0.000 2.653 12 N HA 0.415 5.155 4.740 -0.000 0.000 0.294 12 N C -0.368 175.255 175.510 0.188 0.000 1.305 12 N CA -0.805 52.265 53.050 0.032 0.000 0.827 12 N CB 0.880 39.390 38.487 0.038 0.000 1.415 12 N HN 0.138 nan 8.380 nan 0.000 0.546 13 M N 1.862 121.513 119.600 0.086 0.000 2.185 13 M HA 0.280 4.760 4.480 -0.000 0.000 0.357 13 M C -0.979 175.111 176.300 -0.350 0.000 1.260 13 M CA -0.354 54.923 55.300 -0.040 0.000 1.124 13 M CB 0.482 32.932 32.600 -0.250 0.000 1.600 13 M HN 0.297 nan 8.290 nan 0.000 0.467 14 L N 5.999 127.055 121.223 -0.277 0.000 2.260 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 14 L C -1.092 175.641 176.870 -0.229 0.000 1.057 14 L CA -0.515 54.217 54.840 -0.179 0.000 0.811 14 L CB 0.105 42.151 42.059 -0.023 0.000 1.184 14 L HN 0.575 nan 8.230 nan 0.000 0.429 15 Y N 4.229 124.611 120.300 0.137 0.000 2.301 15 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 15 Y C -1.826 174.220 175.900 0.244 0.000 1.203 15 Y CA -2.305 55.885 58.100 0.150 0.000 1.255 15 Y CB 0.290 38.785 38.460 0.057 0.000 1.232 15 Y HN 0.418 nan 8.280 nan 0.000 0.501 16 P HA 0.324 nan 4.420 nan 0.000 0.276 16 P C -0.825 176.468 177.300 -0.011 0.000 1.261 16 P CA -0.458 62.643 63.100 0.002 0.000 0.800 16 P CB 1.677 33.280 31.700 -0.161 0.000 1.066 17 R N -0.293 120.142 120.500 -0.108 0.000 2.690 17 R HA 0.277 4.617 4.340 -0.000 0.000 0.269 17 R C -1.237 175.005 176.300 -0.097 0.000 1.037 17 R CA -0.588 55.473 56.100 -0.065 0.000 0.877 17 R CB 1.986 32.269 30.300 -0.028 0.000 1.255 17 R HN 0.568 nan 8.270 nan 0.000 0.467 18 E N 0.954 121.114 120.200 -0.066 0.000 2.191 18 E HA 0.096 4.446 4.350 -0.000 0.000 0.274 18 E C -0.288 176.281 176.600 -0.052 0.000 0.948 18 E CA -0.389 55.972 56.400 -0.065 0.000 0.802 18 E CB 1.437 31.107 29.700 -0.050 0.000 1.137 18 E HN 0.477 nan 8.360 nan 0.000 0.397 19 D N 3.242 123.610 120.400 -0.053 0.000 2.234 19 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 19 D C 0.527 176.809 176.300 -0.031 0.000 0.962 19 D CA 0.899 54.873 54.000 -0.042 0.000 0.855 19 D CB 0.377 41.152 40.800 -0.043 0.000 0.951 19 D HN 0.567 nan 8.370 nan 0.000 0.500 20 K N -0.594 119.788 120.400 -0.031 0.000 9.127 20 K HA -0.331 3.989 4.320 -0.000 0.000 0.501 20 K C 1.498 178.086 176.600 -0.020 0.000 0.371 20 K CA 2.058 58.331 56.287 -0.023 0.000 1.951 20 K CB -1.490 30.998 32.500 -0.020 0.000 0.721 20 K HN 0.237 nan 8.250 nan 0.000 1.023 21 E N 0.852 121.041 120.200 -0.019 0.000 2.028 21 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 21 E C 1.539 178.130 176.600 -0.015 0.000 0.988 21 E CA 1.361 57.752 56.400 -0.015 0.000 0.799 21 E CB -0.143 29.548 29.700 -0.014 0.000 0.755 21 E HN 0.406 nan 8.360 nan 0.000 0.447 22 N N 0.432 119.121 118.700 -0.018 0.000 2.254 22 N HA 0.005 4.745 4.740 -0.000 0.000 0.190 22 N C -0.407 175.091 175.510 -0.020 0.000 1.107 22 N CA 0.084 53.124 53.050 -0.017 0.000 0.869 22 N CB 0.505 38.981 38.487 -0.018 0.000 0.983 22 N HN 0.041 nan 8.380 nan 0.000 0.487 23 N N 1.454 120.140 118.700 -0.024 0.000 2.746 23 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 23 N C -0.628 174.863 175.510 -0.032 0.000 1.055 23 N CA 0.750 53.784 53.050 -0.026 0.000 0.699 23 N CB -0.985 37.491 38.487 -0.019 0.000 0.919 23 N HN 0.613 nan 8.380 nan 0.000 0.548 24 R N -1.656 118.819 120.500 -0.041 0.000 2.836 24 R HA 0.713 5.053 4.340 -0.000 0.000 0.269 24 R C -0.855 175.397 176.300 -0.079 0.000 1.010 24 R CA -1.125 54.945 56.100 -0.050 0.000 0.930 24 R CB 1.213 31.489 30.300 -0.039 0.000 1.218 24 R HN -0.006 nan 8.270 nan 0.000 0.473 25 L N 1.768 122.927 121.223 -0.106 0.000 2.289 25 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 25 L C -1.278 175.454 176.870 -0.229 0.000 1.049 25 L CA -0.605 54.122 54.840 -0.188 0.000 0.804 25 L CB 1.240 43.161 42.059 -0.229 0.000 1.195 25 L HN 0.589 nan 8.230 nan 0.000 0.428 26 L N 6.014 127.081 121.223 -0.260 0.000 2.372 26 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 26 L C -0.790 175.936 176.870 -0.241 0.000 0.988 26 L CA -0.429 54.291 54.840 -0.200 0.000 0.833 26 L CB 1.250 43.244 42.059 -0.109 0.000 1.236 26 L HN 0.442 nan 8.230 nan 0.000 0.410 27 F N 2.088 122.019 119.950 -0.032 0.000 2.418 27 F HA 0.377 4.904 4.527 -0.000 0.000 0.341 27 F C 0.368 176.137 175.800 -0.052 0.000 1.120 27 F CA -0.178 57.809 58.000 -0.022 0.000 1.232 27 F CB 1.137 40.125 39.000 -0.020 0.000 1.175 27 F HN 0.480 nan 8.300 nan 0.000 0.569 28 E N 0.653 120.970 120.200 0.195 0.000 2.397 28 E HA 0.375 4.724 4.350 -0.000 0.000 0.293 28 E C -1.073 175.634 176.600 0.179 0.000 0.930 28 E CA -1.107 55.358 56.400 0.109 0.000 0.793 28 E CB 0.199 29.931 29.700 0.052 0.000 1.259 28 E HN 0.712 nan 8.360 nan 0.000 0.406 29 C N 2.300 121.715 119.300 0.193 0.000 2.639 29 C HA 0.532 4.992 4.460 -0.000 0.000 0.360 29 C C 0.369 175.486 174.990 0.211 0.000 1.351 29 C CA -0.557 58.582 59.018 0.201 0.000 2.408 29 C CB 0.075 27.934 27.740 0.198 0.000 2.517 29 C HN 0.884 nan 8.230 nan 0.000 0.696 30 R N 1.836 122.476 120.500 0.232 0.000 2.903 30 R HA 0.237 4.577 4.340 -0.000 0.000 0.363 30 R C 0.400 176.778 176.300 0.129 0.000 1.161 30 R CA 0.013 56.217 56.100 0.173 0.000 1.109 30 R CB 0.360 30.762 30.300 0.171 0.000 1.399 30 R HN 0.952 nan 8.270 nan 0.000 0.587 31 T N -1.897 112.726 114.554 0.116 0.000 3.272 31 T HA 0.024 4.374 4.350 -0.000 0.000 0.247 31 T C 1.539 176.283 174.700 0.072 0.000 0.990 31 T CA 0.246 62.395 62.100 0.082 0.000 1.213 31 T CB -0.241 68.670 68.868 0.071 0.000 1.124 31 T HN 0.480 nan 8.240 nan 0.000 0.401 32 C N 1.148 120.500 119.300 0.087 0.000 1.664 32 C HA 0.720 5.180 4.460 -0.000 0.000 0.147 32 C C 2.050 177.102 174.990 0.104 0.000 2.948 32 C CA -0.085 58.984 59.018 0.086 0.000 1.904 32 C CB 0.027 27.818 27.740 0.085 0.000 2.561 32 C HN 0.345 nan 8.230 nan 0.000 0.278 33 S N -1.528 114.245 115.700 0.120 0.000 2.520 33 S HA 0.186 4.656 4.470 -0.000 0.000 0.219 33 S C 0.071 174.754 174.600 0.138 0.000 1.028 33 S CA -0.215 58.050 58.200 0.108 0.000 0.921 33 S CB -0.517 62.731 63.200 0.081 0.000 0.844 33 S HN 0.637 nan 8.310 nan 0.000 0.495 34 Y N 3.191 123.520 120.300 0.047 0.000 3.142 34 Y HA 0.011 4.561 4.550 -0.000 0.000 0.347 34 Y C -0.552 175.386 175.900 0.063 0.000 1.269 34 Y CA 0.352 58.483 58.100 0.051 0.000 1.560 34 Y CB 0.226 38.717 38.460 0.051 0.000 1.220 34 Y HN -0.044 nan 8.280 nan 0.000 0.626 35 V N 6.663 126.194 119.914 -0.638 0.000 2.674 35 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 35 V C -0.877 174.899 176.094 -0.531 0.000 1.051 35 V CA -0.883 61.151 62.300 -0.442 0.000 0.912 35 V CB 1.275 32.995 31.823 -0.171 0.000 1.044 35 V HN 0.745 nan 8.190 nan 0.000 0.464 36 E N 2.991 122.896 120.200 -0.492 0.000 2.243 36 E HA 0.719 5.069 4.350 -0.000 0.000 0.260 36 E C -0.339 176.237 176.600 -0.040 0.000 0.985 36 E CA -1.077 55.185 56.400 -0.230 0.000 0.858 36 E CB 1.789 31.418 29.700 -0.119 0.000 1.210 36 E HN 0.743 nan 8.360 nan 0.000 0.411 37 E N 0.437 120.639 120.200 0.004 0.000 2.345 37 E HA 0.461 4.811 4.350 -0.000 0.000 0.259 37 E C -0.739 175.924 176.600 0.106 0.000 1.117 37 E CA -1.134 55.278 56.400 0.019 0.000 0.913 37 E CB 0.879 30.582 29.700 0.004 0.000 1.057 37 E HN 0.556 nan 8.360 nan 0.000 0.432 38 A N 1.711 124.563 122.820 0.054 0.000 2.362 38 A HA 0.387 4.707 4.320 -0.000 0.000 0.276 38 A C 1.020 178.696 177.584 0.153 0.000 1.153 38 A CA 0.089 52.219 52.037 0.155 0.000 0.813 38 A CB 0.564 19.515 19.000 -0.082 0.000 1.081 38 A HN 0.811 nan 8.150 nan 0.000 0.507 39 G N 1.430 110.357 108.800 0.211 0.000 2.434 39 G HA2 0.064 4.024 3.960 -0.000 0.000 0.214 39 G HA3 0.064 4.024 3.960 -0.000 0.000 0.214 39 G C 1.011 175.970 174.900 0.099 0.000 1.202 39 G CA 1.238 46.408 45.100 0.116 0.000 0.788 39 G HN 0.791 nan 8.290 nan 0.000 0.539 40 S N -0.024 115.760 115.700 0.140 0.000 2.651 40 S HA 0.519 4.989 4.470 -0.000 0.000 0.291 40 S C -1.622 173.038 174.600 0.099 0.000 1.141 40 S CA -1.317 56.946 58.200 0.105 0.000 1.027 40 S CB 1.810 65.073 63.200 0.105 0.000 1.043 40 S HN -0.004 nan 8.310 nan 0.000 0.530 41 P HA 0.162 nan 4.420 nan 0.000 0.236 41 P C -0.276 177.063 177.300 0.065 0.000 1.177 41 P CA -0.029 63.094 63.100 0.040 0.000 0.773 41 P CB 0.040 31.754 31.700 0.024 0.000 0.878 42 L N 0.478 121.758 121.223 0.095 0.000 2.315 42 L HA 0.111 4.451 4.340 -0.000 0.000 0.283 42 L C 0.914 177.897 176.870 0.189 0.000 1.089 42 L CA 0.200 55.106 54.840 0.110 0.000 0.833 42 L CB 0.423 42.528 42.059 0.077 0.000 1.170 42 L HN -0.263 nan 8.230 nan 0.000 0.442 43 V N 5.835 125.869 119.914 0.200 0.000 3.085 43 V HA 0.141 4.261 4.120 -0.000 0.000 0.245 43 V C -0.496 175.801 176.094 0.338 0.000 1.114 43 V CA 0.211 62.679 62.300 0.281 0.000 1.108 43 V CB -0.221 31.732 31.823 0.217 0.000 0.798 43 V HN 0.758 nan 8.190 nan 0.000 0.471 44 Y N 0.897 121.267 120.300 0.117 0.000 2.399 44 Y HA 0.643 5.193 4.550 -0.000 0.000 0.327 44 Y C -0.765 175.186 175.900 0.085 0.000 1.111 44 Y CA -1.748 56.412 58.100 0.101 0.000 1.047 44 Y CB 1.121 39.627 38.460 0.077 0.000 1.259 44 Y HN 0.048 nan 8.280 nan 0.000 0.434 45 R N 4.656 124.941 120.500 -0.359 0.000 2.628 45 R HA 0.314 4.654 4.340 -0.000 0.000 0.288 45 R C -0.561 175.466 176.300 -0.454 0.000 0.980 45 R CA -0.396 55.452 56.100 -0.421 0.000 0.891 45 R CB 1.221 31.448 30.300 -0.123 0.000 1.188 45 R HN 0.952 nan 8.270 nan 0.000 0.450 46 H N 2.496 121.302 119.070 -0.441 0.000 2.334 46 H HA 0.235 4.791 4.556 -0.000 0.000 0.315 46 H C -0.530 174.756 175.328 -0.069 0.000 1.056 46 H CA 1.285 57.212 56.048 -0.202 0.000 1.418 46 H CB 0.484 30.159 29.762 -0.145 0.000 1.464 46 H HN 0.773 nan 8.280 nan 0.000 0.587 47 E N -1.083 119.200 120.200 0.138 0.000 7.804 47 E HA -0.212 4.138 4.350 -0.000 0.000 0.466 47 E C -0.123 176.514 176.600 0.061 0.000 0.570 47 E CA 0.757 57.199 56.400 0.070 0.000 0.997 47 E CB -0.295 29.445 29.700 0.066 0.000 0.977 47 E HN 0.401 nan 8.360 nan 0.000 0.297 48 L N 1.708 122.911 121.223 -0.033 0.000 2.598 48 L HA 0.342 4.682 4.340 -0.000 0.000 0.205 48 L C 0.423 177.283 176.870 -0.015 0.000 1.054 48 L CA -0.158 54.642 54.840 -0.066 0.000 0.934 48 L CB 0.414 42.377 42.059 -0.161 0.000 1.704 48 L HN 0.411 nan 8.230 nan 0.000 0.491 49 I N 1.021 121.580 120.570 -0.017 0.000 2.301 49 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 49 I C -0.553 175.570 176.117 0.011 0.000 1.046 49 I CA 0.235 61.535 61.300 0.000 0.000 1.282 49 I CB 1.062 39.060 38.000 -0.004 0.000 1.409 49 I HN 0.038 nan 8.210 nan 0.000 0.484 50 T N 5.038 119.605 114.554 0.022 0.000 2.856 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 50 T C 0.626 175.341 174.700 0.025 0.000 1.008 50 T CA -0.711 61.404 62.100 0.025 0.000 0.997 50 T CB 1.671 70.560 68.868 0.034 0.000 0.992 50 T HN 0.417 nan 8.240 nan 0.000 0.454 51 N N 1.614 120.326 118.700 0.021 0.000 2.097 51 N HA 0.074 4.814 4.740 -0.000 0.000 0.184 51 N C 0.659 176.174 175.510 0.009 0.000 1.082 51 N CA 0.205 53.267 53.050 0.020 0.000 0.909 51 N CB -0.218 38.277 38.487 0.013 0.000 1.051 51 N HN 0.626 nan 8.380 nan 0.000 0.449 52 I N 0.730 121.294 120.570 -0.011 0.000 2.452 52 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 52 I C 1.290 177.404 176.117 -0.005 0.000 1.079 52 I CA 0.540 61.826 61.300 -0.024 0.000 1.387 52 I CB -0.284 37.688 38.000 -0.047 0.000 1.404 52 I HN 0.664 nan 8.210 nan 0.000 0.522 53 G N 6.126 114.929 108.800 0.004 0.000 4.766 53 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.314 53 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.314 53 G C 0.733 175.636 174.900 0.006 0.000 1.427 53 G CA 0.543 45.651 45.100 0.012 0.000 1.024 53 G HN 0.643 nan 8.290 nan 0.000 0.754 54 E N 0.338 120.527 120.200 -0.019 0.000 1.963 54 E HA -0.015 4.335 4.350 -0.000 0.000 0.215 54 E C 1.166 177.704 176.600 -0.102 0.000 0.993 54 E CA 1.191 57.554 56.400 -0.062 0.000 0.880 54 E CB -0.667 28.928 29.700 -0.174 0.000 0.811 54 E HN 0.433 nan 8.360 nan 0.000 0.539 55 T N 0.687 115.086 114.554 -0.258 0.000 2.656 55 T HA 0.127 4.477 4.350 -0.000 0.000 0.258 55 T C -0.595 174.101 174.700 -0.007 0.000 1.020 55 T CA 0.519 62.547 62.100 -0.120 0.000 1.191 55 T CB -0.157 68.619 68.868 -0.153 0.000 1.004 55 T HN 0.362 nan 8.240 nan 0.000 0.498 56 A N 3.772 126.634 122.820 0.069 0.000 2.679 56 A HA 0.639 4.959 4.320 -0.000 0.000 0.288 56 A C 0.878 178.467 177.584 0.009 0.000 1.160 56 A CA -0.106 51.953 52.037 0.038 0.000 0.763 56 A CB 0.480 19.512 19.000 0.054 0.000 1.270 56 A HN 1.456 nan 8.150 nan 0.000 0.417 57 G N 1.000 109.793 108.800 -0.012 0.000 2.212 57 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.255 57 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.255 57 G C 0.150 175.014 174.900 -0.060 0.000 1.062 57 G CA 0.053 45.131 45.100 -0.036 0.000 0.815 57 G HN 1.550 nan 8.290 nan 0.000 0.497 58 V N 1.401 121.297 119.914 -0.030 0.000 2.242 58 V HA 0.328 4.448 4.120 -0.000 0.000 0.242 58 V C 1.385 177.467 176.094 -0.020 0.000 1.240 58 V CA 0.120 62.405 62.300 -0.024 0.000 1.211 58 V CB 0.006 31.857 31.823 0.046 0.000 1.338 58 V HN 0.958 nan 8.190 nan 0.000 0.499 59 V N 2.545 122.435 119.914 -0.041 0.000 3.134 59 V HA 0.407 4.527 4.120 -0.000 0.000 0.313 59 V C 1.320 177.404 176.094 -0.016 0.000 1.069 59 V CA -0.426 61.858 62.300 -0.027 0.000 1.048 59 V CB 1.649 33.451 31.823 -0.035 0.000 1.119 59 V HN 0.522 nan 8.190 nan 0.000 0.461 60 Q N 1.475 121.271 119.800 -0.008 0.000 2.170 60 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 60 Q C 0.997 176.997 176.000 0.000 0.000 0.976 60 Q CA 2.258 58.062 55.803 0.002 0.000 0.858 60 Q CB -0.335 28.405 28.738 0.003 0.000 0.907 60 Q HN 1.034 nan 8.270 nan 0.000 0.433 61 D N -0.942 119.451 120.400 -0.011 0.000 2.738 61 D HA 0.028 4.667 4.640 -0.000 0.000 0.246 61 D C 1.009 177.292 176.300 -0.028 0.000 1.270 61 D CA -0.240 53.752 54.000 -0.014 0.000 0.833 61 D CB -0.562 40.230 40.800 -0.014 0.000 1.040 61 D HN 0.388 nan 8.370 nan 0.000 0.487 62 I N 0.775 121.324 120.570 -0.035 0.000 2.286 62 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 62 I C 2.220 178.301 176.117 -0.061 0.000 1.115 62 I CA 1.532 62.792 61.300 -0.067 0.000 1.392 62 I CB 0.005 37.952 38.000 -0.089 0.000 1.065 62 I HN 0.201 nan 8.210 nan 0.000 0.418 63 G N 0.017 108.799 108.800 -0.030 0.000 2.469 63 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 63 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 63 G C 1.708 176.590 174.900 -0.029 0.000 1.150 63 G CA 1.146 46.233 45.100 -0.021 0.000 0.763 63 G HN 0.569 nan 8.290 nan 0.000 0.561 64 S N 0.087 115.771 115.700 -0.027 0.000 2.469 64 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 64 S C 0.885 175.462 174.600 -0.038 0.000 0.998 64 S CA 0.833 59.017 58.200 -0.027 0.000 0.957 64 S CB -0.159 63.028 63.200 -0.022 0.000 0.764 64 S HN 0.341 nan 8.310 nan 0.000 0.514 65 D N 3.252 123.621 120.400 -0.053 0.000 2.371 65 D HA 0.216 4.856 4.640 -0.000 0.000 0.256 65 D C -1.243 175.017 176.300 -0.067 0.000 1.193 65 D CA -2.000 51.961 54.000 -0.065 0.000 0.881 65 D CB 1.349 42.096 40.800 -0.089 0.000 1.143 65 D HN 0.121 nan 8.370 nan 0.000 0.473 66 P HA 0.026 nan 4.420 nan 0.000 0.245 66 P C 0.287 177.549 177.300 -0.064 0.000 1.203 66 P CA 0.375 63.444 63.100 -0.053 0.000 0.792 66 P CB 0.108 31.785 31.700 -0.039 0.000 0.997 67 T N -1.701 112.810 114.554 -0.072 0.000 3.284 67 T HA 0.470 4.820 4.350 -0.000 0.000 0.249 67 T C 0.175 174.815 174.700 -0.099 0.000 0.944 67 T CA -0.329 61.728 62.100 -0.072 0.000 0.919 67 T CB -0.861 67.971 68.868 -0.059 0.000 1.089 67 T HN -0.061 nan 8.240 nan 0.000 0.576 68 L N 1.484 122.630 121.223 -0.129 0.000 2.431 68 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 68 L C -2.122 174.595 176.870 -0.255 0.000 0.978 68 L CA -2.586 52.142 54.840 -0.187 0.000 0.822 68 L CB 2.279 44.219 42.059 -0.197 0.000 1.310 68 L HN -0.007 nan 8.230 nan 0.000 0.409 69 P HA 0.095 nan 4.420 nan 0.000 0.278 69 P C -0.972 176.021 177.300 -0.511 0.000 1.268 69 P CA -0.285 62.479 63.100 -0.560 0.000 0.813 69 P CB 0.597 31.626 31.700 -1.118 0.000 1.180 70 R N -1.183 119.105 120.500 -0.353 0.000 2.536 70 R HA 0.452 4.792 4.340 -0.000 0.000 0.269 70 R C -0.737 175.688 176.300 0.208 0.000 1.113 70 R CA -0.320 55.749 56.100 -0.052 0.000 0.948 70 R CB 1.235 31.530 30.300 -0.009 0.000 1.237 70 R HN 0.683 nan 8.270 nan 0.000 0.441 71 S N 0.657 116.581 115.700 0.373 0.000 2.759 71 S HA 0.366 4.836 4.470 -0.000 0.000 0.310 71 S C -0.141 174.605 174.600 0.243 0.000 1.123 71 S CA -0.480 57.966 58.200 0.409 0.000 0.959 71 S CB 1.427 64.984 63.200 0.596 0.000 1.172 71 S HN 0.684 nan 8.310 nan 0.000 0.539 72 D N -0.548 119.961 120.400 0.182 0.000 2.402 72 D HA 0.125 4.765 4.640 -0.000 0.000 0.216 72 D C 0.060 176.406 176.300 0.077 0.000 1.128 72 D CA -0.366 53.700 54.000 0.111 0.000 0.833 72 D CB -0.118 40.730 40.800 0.080 0.000 0.971 72 D HN 0.368 nan 8.370 nan 0.000 0.503 73 R N 1.287 121.836 120.500 0.083 0.000 2.543 73 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 73 R C 0.395 176.706 176.300 0.018 0.000 1.074 73 R CA -0.193 55.911 56.100 0.008 0.000 1.076 73 R CB 1.213 31.457 30.300 -0.093 0.000 0.993 73 R HN 0.182 nan 8.270 nan 0.000 0.459 74 E N 1.003 121.166 120.200 -0.062 0.000 2.404 74 E HA -0.009 4.341 4.350 -0.000 0.000 0.261 74 E C -0.260 176.117 176.600 -0.371 0.000 1.074 74 E CA -0.103 56.228 56.400 -0.114 0.000 0.917 74 E CB 0.980 30.639 29.700 -0.069 0.000 0.965 74 E HN 0.491 nan 8.360 nan 0.000 0.433 75 C N 4.850 123.894 119.300 -0.426 0.000 2.347 75 C HA 0.286 4.746 4.460 -0.000 0.000 0.353 75 C C -1.444 173.058 174.990 -0.813 0.000 1.273 75 C CA -1.958 56.504 59.018 -0.926 0.000 1.861 75 C CB 0.026 27.546 27.740 -0.367 0.000 2.420 75 C HN 0.571 nan 8.230 nan 0.000 0.542 76 P HA -0.192 nan 4.420 nan 0.000 0.214 76 P C 1.380 178.419 177.300 -0.436 0.000 1.163 76 P CA 2.363 65.114 63.100 -0.582 0.000 0.889 76 P CB -0.037 31.385 31.700 -0.464 0.000 0.790 77 K N -0.798 119.432 120.400 -0.283 0.000 2.057 77 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 77 K C 0.672 177.143 176.600 -0.215 0.000 1.050 77 K CA 1.297 57.511 56.287 -0.121 0.000 0.935 77 K CB -0.851 31.713 32.500 0.107 0.000 0.715 77 K HN 0.266 nan 8.250 nan 0.000 0.439 78 C N 1.156 120.311 119.300 -0.241 0.000 2.397 78 C HA 0.420 4.880 4.460 -0.000 0.000 0.325 78 C C 1.202 176.063 174.990 -0.215 0.000 1.201 78 C CA -1.002 57.904 59.018 -0.185 0.000 1.377 78 C CB 0.968 28.684 27.740 -0.039 0.000 2.038 78 C HN 0.382 nan 8.230 nan 0.000 0.457 79 H N 1.932 120.972 119.070 -0.050 0.000 2.456 79 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 79 H C 1.783 177.086 175.328 -0.043 0.000 1.079 79 H CA 1.988 57.998 56.048 -0.063 0.000 1.322 79 H CB -0.025 29.707 29.762 -0.049 0.000 1.388 79 H HN 0.841 nan 8.280 nan 0.000 0.538 80 S N 1.054 116.801 115.700 0.078 0.000 2.643 80 S HA -0.132 4.338 4.470 -0.000 0.000 0.310 80 S C 1.189 175.829 174.600 0.067 0.000 1.253 80 S CA -0.109 58.132 58.200 0.068 0.000 1.047 80 S CB 0.389 63.626 63.200 0.063 0.000 0.767 80 S HN 0.382 nan 8.310 nan 0.000 0.498 81 R N 2.048 122.592 120.500 0.073 0.000 2.555 81 R HA 0.103 4.443 4.340 -0.000 0.000 0.272 81 R C -0.345 176.023 176.300 0.112 0.000 1.089 81 R CA -0.011 56.142 56.100 0.087 0.000 1.126 81 R CB 0.087 30.430 30.300 0.071 0.000 1.250 81 R HN 0.628 nan 8.270 nan 0.000 0.551 82 E N 2.528 122.797 120.200 0.114 0.000 2.081 82 E HA 0.136 4.486 4.350 -0.000 0.000 0.281 82 E C -0.540 176.160 176.600 0.165 0.000 0.986 82 E CA -0.326 56.146 56.400 0.120 0.000 0.796 82 E CB 1.005 30.759 29.700 0.090 0.000 1.085 82 E HN 0.267 nan 8.360 nan 0.000 0.398 83 N N 0.881 119.695 118.700 0.190 0.000 2.521 83 N HA 0.143 4.883 4.740 -0.000 0.000 0.269 83 N C -1.003 174.646 175.510 0.232 0.000 1.079 83 N CA -0.514 52.688 53.050 0.253 0.000 0.980 83 N CB 0.973 39.688 38.487 0.380 0.000 1.667 83 N HN 0.080 nan 8.380 nan 0.000 0.498 84 V N 1.684 121.700 119.914 0.171 0.000 3.036 84 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 84 V C -0.407 175.801 176.094 0.189 0.000 1.070 84 V CA -0.163 62.180 62.300 0.071 0.000 1.056 84 V CB 0.685 32.506 31.823 -0.004 0.000 1.084 84 V HN 0.714 nan 8.190 nan 0.000 0.471 85 F N 2.333 122.321 119.950 0.063 0.000 2.745 85 F HA 0.906 5.433 4.527 -0.000 0.000 0.316 85 F C -1.173 174.744 175.800 0.196 0.000 1.155 85 F CA -2.125 55.839 58.000 -0.059 0.000 0.937 85 F CB 1.616 40.151 39.000 -0.776 0.000 1.361 85 F HN 0.541 nan 8.300 nan 0.000 0.472 86 F N -1.571 118.457 119.950 0.131 0.000 2.804 86 F HA 0.429 4.956 4.527 -0.000 0.000 0.320 86 F C -1.405 174.416 175.800 0.034 0.000 1.135 86 F CA -1.272 56.780 58.000 0.086 0.000 0.947 86 F CB 0.888 39.897 39.000 0.015 0.000 1.260 86 F HN 0.813 nan 8.300 nan 0.000 0.447 87 Q N 0.988 120.769 119.800 -0.033 0.000 2.407 87 Q HA 0.327 4.667 4.340 -0.000 0.000 0.214 87 Q C 0.122 176.088 176.000 -0.056 0.000 1.043 87 Q CA -0.407 55.305 55.803 -0.152 0.000 0.983 87 Q CB 1.223 29.935 28.738 -0.043 0.000 1.211 87 Q HN 0.774 nan 8.270 nan 0.000 0.564 88 S N 0.496 116.203 115.700 0.011 0.000 2.702 88 S HA -0.118 4.352 4.470 -0.000 0.000 0.314 88 S C 0.780 175.473 174.600 0.156 0.000 1.244 88 S CA 0.166 58.469 58.200 0.172 0.000 1.058 88 S CB 0.374 63.661 63.200 0.145 0.000 0.783 88 S HN 0.517 nan 8.310 nan 0.000 0.503 89 Q N 2.713 122.630 119.800 0.195 0.000 2.398 89 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 89 Q C 0.882 176.946 176.000 0.106 0.000 0.932 89 Q CA 0.283 56.194 55.803 0.180 0.000 0.916 89 Q CB -0.025 28.844 28.738 0.218 0.000 1.024 89 Q HN 0.807 nan 8.270 nan 0.000 0.504 90 Q N 2.082 121.936 119.800 0.090 0.000 2.871 90 Q HA -0.040 4.300 4.340 -0.000 0.000 0.218 90 Q C -0.519 175.515 176.000 0.057 0.000 1.204 90 Q CA -0.042 55.799 55.803 0.064 0.000 0.922 90 Q CB -0.071 28.701 28.738 0.057 0.000 1.751 90 Q HN 0.014 nan 8.270 nan 0.000 0.476 91 R N 2.757 123.290 120.500 0.055 0.000 2.630 91 R HA -0.008 4.332 4.340 -0.000 0.000 0.286 91 R C -0.032 176.290 176.300 0.037 0.000 1.391 91 R CA 0.440 56.568 56.100 0.047 0.000 1.027 91 R CB -0.440 29.887 30.300 0.045 0.000 1.099 91 R HN 0.415 nan 8.270 nan 0.000 0.525 92 R N 1.799 122.319 120.500 0.035 0.000 2.574 92 R HA 0.158 4.498 4.340 -0.000 0.000 0.288 92 R C 0.304 176.618 176.300 0.024 0.000 1.004 92 R CA -0.653 55.465 56.100 0.029 0.000 0.895 92 R CB 1.206 31.525 30.300 0.032 0.000 1.191 92 R HN 0.228 nan 8.270 nan 0.000 0.444 93 K N 0.837 121.249 120.400 0.020 0.000 2.207 93 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 93 K C 0.133 176.740 176.600 0.012 0.000 1.046 93 K CA 2.261 58.557 56.287 0.015 0.000 0.929 93 K CB 0.034 32.542 32.500 0.014 0.000 0.720 93 K HN 0.635 nan 8.250 nan 0.000 0.463 94 D N -0.154 120.253 120.400 0.012 0.000 2.963 94 D HA 0.053 4.693 4.640 -0.000 0.000 0.361 94 D C -0.701 175.605 176.300 0.009 0.000 1.317 94 D CA -0.285 53.720 54.000 0.008 0.000 0.832 94 D CB 0.499 41.303 40.800 0.006 0.000 1.135 94 D HN -0.141 nan 8.370 nan 0.000 0.476 95 T N 0.063 114.624 114.554 0.011 0.000 2.934 95 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 95 T C 0.842 175.540 174.700 -0.004 0.000 1.005 95 T CA -0.637 61.470 62.100 0.012 0.000 1.041 95 T CB 1.633 70.515 68.868 0.024 0.000 1.042 95 T HN 0.260 nan 8.240 nan 0.000 0.505 96 S N 0.827 116.519 115.700 -0.013 0.000 2.608 96 S HA 0.304 4.774 4.470 -0.000 0.000 0.261 96 S C 0.490 175.053 174.600 -0.062 0.000 1.314 96 S CA -0.859 57.318 58.200 -0.038 0.000 0.992 96 S CB 0.128 63.300 63.200 -0.047 0.000 0.935 96 S HN 0.660 nan 8.310 nan 0.000 0.564 97 M N 1.449 121.001 119.600 -0.081 0.000 2.853 97 M HA 0.209 4.689 4.480 -0.000 0.000 0.274 97 M C -0.897 175.295 176.300 -0.181 0.000 1.289 97 M CA -0.259 54.978 55.300 -0.105 0.000 1.031 97 M CB -0.094 32.462 32.600 -0.074 0.000 1.352 97 M HN 0.382 nan 8.290 nan 0.000 0.485 98 V N 1.470 121.237 119.914 -0.244 0.000 2.686 98 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 98 V C 0.411 176.117 176.094 -0.646 0.000 1.055 98 V CA -0.342 61.725 62.300 -0.388 0.000 1.050 98 V CB 1.116 32.698 31.823 -0.403 0.000 0.984 98 V HN 0.406 nan 8.190 nan 0.000 0.482 99 L N 3.841 124.655 121.223 -0.682 0.000 2.375 99 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 99 L C -0.837 175.335 176.870 -1.163 0.000 1.058 99 L CA -0.256 54.066 54.840 -0.864 0.000 0.803 99 L CB 1.152 42.685 42.059 -0.877 0.000 1.212 99 L HN 0.461 nan 8.230 nan 0.000 0.451 100 F N 0.717 120.190 119.950 -0.796 0.000 2.539 100 F HA 0.484 5.011 4.527 -0.000 0.000 0.318 100 F C -0.613 174.818 175.800 -0.616 0.000 1.135 100 F CA -0.533 57.093 58.000 -0.624 0.000 0.915 100 F CB 1.680 40.246 39.000 -0.722 0.000 1.176 100 F HN 0.099 nan 8.300 nan 0.000 0.440 101 F N 2.497 122.318 119.950 -0.215 0.000 2.458 101 F HA 0.610 5.137 4.527 -0.000 0.000 0.336 101 F C -0.349 175.380 175.800 -0.118 0.000 1.114 101 F CA -1.365 56.477 58.000 -0.263 0.000 0.987 101 F CB 1.548 39.995 39.000 -0.921 0.000 1.130 101 F HN -0.015 nan 8.300 nan 0.000 0.458 102 V N 2.638 122.711 119.914 0.265 0.000 2.311 102 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 102 V C 0.045 176.300 176.094 0.269 0.000 1.022 102 V CA -1.059 61.397 62.300 0.260 0.000 0.830 102 V CB 1.100 33.049 31.823 0.209 0.000 1.012 102 V HN 0.992 nan 8.190 nan 0.000 0.452 103 C N 6.792 126.300 119.300 0.346 0.000 2.601 103 C HA 0.071 4.531 4.460 -0.000 0.000 0.405 103 C C 1.754 176.865 174.990 0.203 0.000 1.441 103 C CA -0.324 58.882 59.018 0.313 0.000 1.555 103 C CB -0.989 26.941 27.740 0.317 0.000 2.450 103 C HN 0.842 nan 8.230 nan 0.000 0.614 104 L N 5.450 126.770 121.223 0.162 0.000 2.675 104 L HA 0.042 4.382 4.340 -0.000 0.000 0.238 104 L C 1.776 178.702 176.870 0.093 0.000 1.155 104 L CA 1.249 56.155 54.840 0.110 0.000 0.881 104 L CB -0.696 41.416 42.059 0.088 0.000 1.008 104 L HN 0.915 nan 8.230 nan 0.000 0.443 105 S N -2.028 113.735 115.700 0.105 0.000 2.632 105 S HA 0.032 4.502 4.470 -0.000 0.000 0.237 105 S C 1.075 175.724 174.600 0.081 0.000 1.037 105 S CA 0.222 58.471 58.200 0.082 0.000 1.009 105 S CB 0.343 63.588 63.200 0.075 0.000 0.974 105 S HN 0.634 nan 8.310 nan 0.000 0.544 106 C N -0.699 118.665 119.300 0.106 0.000 4.008 106 C HA 0.538 4.998 4.460 -0.000 0.000 0.312 106 C C 0.849 175.912 174.990 0.122 0.000 2.149 106 C CA -0.078 59.001 59.018 0.103 0.000 1.586 106 C CB -0.714 27.094 27.740 0.113 0.000 3.087 106 C HN 0.198 nan 8.230 nan 0.000 0.531 107 S N 0.663 116.445 115.700 0.137 0.000 3.402 107 S HA -0.296 4.174 4.470 -0.000 0.000 0.329 107 S C 0.186 174.902 174.600 0.193 0.000 1.194 107 S CA 1.411 59.695 58.200 0.140 0.000 0.951 107 S CB -2.131 61.118 63.200 0.082 0.000 0.975 107 S HN 1.015 nan 8.310 nan 0.000 0.574 108 H N -0.295 118.862 119.070 0.146 0.000 2.897 108 H HA 0.318 4.874 4.556 -0.000 0.000 0.347 108 H C 0.030 175.520 175.328 0.271 0.000 1.068 108 H CA 0.149 56.310 56.048 0.190 0.000 1.426 108 H CB 0.298 30.178 29.762 0.196 0.000 1.410 108 H HN 0.217 nan 8.280 nan 0.000 0.597 109 I N 7.717 128.607 120.570 0.534 0.000 2.460 109 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 109 I C -0.875 175.581 176.117 0.564 0.000 1.057 109 I CA -0.252 61.302 61.300 0.424 0.000 1.179 109 I CB -0.105 38.007 38.000 0.185 0.000 1.329 109 I HN 0.340 nan 8.210 nan 0.000 0.478 110 F N 1.885 122.101 119.950 0.442 0.000 2.541 110 F HA 0.915 5.442 4.527 -0.000 0.000 0.331 110 F C 0.157 176.205 175.800 0.413 0.000 1.057 110 F CA -0.824 57.373 58.000 0.328 0.000 0.975 110 F CB 1.385 40.402 39.000 0.028 0.000 1.246 110 F HN 0.186 nan 8.300 nan 0.000 0.484 111 T N -0.586 114.212 114.554 0.408 0.000 2.932 111 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 111 T C 0.658 175.469 174.700 0.185 0.000 1.039 111 T CA -0.060 62.197 62.100 0.261 0.000 1.024 111 T CB 1.453 70.456 68.868 0.225 0.000 1.090 111 T HN 0.894 nan 8.240 nan 0.000 0.496 112 S N 1.583 117.362 115.700 0.131 0.000 2.528 112 S HA 0.084 4.554 4.470 -0.000 0.000 0.219 112 S C 0.616 175.209 174.600 -0.012 0.000 0.985 112 S CA -0.161 58.085 58.200 0.077 0.000 0.914 112 S CB -0.187 63.092 63.200 0.131 0.000 0.776 112 S HN 0.771 nan 8.310 nan 0.000 0.526 113 D N 2.181 122.555 120.400 -0.044 0.000 2.531 113 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 113 D C 0.174 176.471 176.300 -0.006 0.000 1.144 113 D CA 0.680 54.656 54.000 -0.040 0.000 0.869 113 D CB 0.529 41.309 40.800 -0.033 0.000 1.160 113 D HN 0.429 nan 8.370 nan 0.000 0.484 114 Q N 2.470 122.262 119.800 -0.014 0.000 2.157 114 Q HA 0.053 4.393 4.340 -0.000 0.000 0.229 114 Q C 0.666 176.664 176.000 -0.004 0.000 0.827 114 Q CA -0.386 55.413 55.803 -0.007 0.000 1.055 114 Q CB 0.928 29.657 28.738 -0.015 0.000 1.157 114 Q HN 0.236 nan 8.270 nan 0.000 0.482 115 K N 0.667 121.067 120.400 -0.001 0.000 2.363 115 K HA 0.117 4.437 4.320 -0.000 0.000 0.215 115 K C 0.461 177.067 176.600 0.010 0.000 1.179 115 K CA 0.791 57.079 56.287 0.002 0.000 0.856 115 K CB 0.550 33.048 32.500 -0.003 0.000 1.371 115 K HN 0.290 nan 8.250 nan 0.000 0.455 116 N N 0.631 119.340 118.700 0.016 0.000 2.545 116 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 116 N C -0.542 174.990 175.510 0.037 0.000 1.279 116 N CA -0.343 52.720 53.050 0.023 0.000 0.824 116 N CB 2.536 41.034 38.487 0.019 0.000 1.395 116 N HN -0.013 nan 8.380 nan 0.000 0.526 117 K N -1.175 119.248 120.400 0.037 0.000 1.667 117 K HA -0.181 4.139 4.320 -0.000 0.000 0.669 117 K C -0.726 175.905 176.600 0.051 0.000 1.959 117 K CA 0.262 56.578 56.287 0.048 0.000 0.980 117 K CB -0.624 31.916 32.500 0.067 0.000 1.773 117 K HN 0.660 nan 8.250 nan 0.000 0.520 118 R N 0.367 120.906 120.500 0.066 0.000 2.778 118 R HA 0.441 4.781 4.340 -0.000 0.000 0.277 118 R C 0.341 176.678 176.300 0.060 0.000 0.977 118 R CA -0.021 56.128 56.100 0.082 0.000 0.950 118 R CB 1.788 32.164 30.300 0.127 0.000 1.165 118 R HN 0.825 nan 8.270 nan 0.000 0.474 119 T N -0.653 113.931 114.554 0.049 0.000 2.993 119 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 119 T C -0.319 174.389 174.700 0.013 0.000 0.939 119 T CA -0.399 61.717 62.100 0.026 0.000 0.886 119 T CB 0.573 69.450 68.868 0.015 0.000 1.209 119 T HN 0.423 nan 8.240 nan 0.000 0.518 120 Q N 0.000 119.809 119.800 0.015 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 120 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481