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 3gtm_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 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 T N 4.046 118.648 114.554 0.080 0.000 2.849 3 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 3 T C 0.177 174.979 174.700 0.169 0.000 1.010 3 T CA 0.184 62.370 62.100 0.144 0.000 1.161 3 T CB -0.618 68.282 68.868 0.053 0.000 0.989 3 T HN 0.535 nan 8.240 nan 0.000 0.523 4 F N 0.677 120.486 119.950 -0.236 0.000 2.507 4 F HA 0.744 5.271 4.527 -0.000 0.000 0.325 4 F C -0.101 175.338 175.800 -0.602 0.000 1.116 4 F CA -1.751 56.022 58.000 -0.378 0.000 0.930 4 F CB 1.463 40.293 39.000 -0.282 0.000 1.146 4 F HN 0.334 nan 8.300 nan 0.000 0.447 5 R N 3.513 123.594 120.500 -0.699 0.000 2.540 5 R HA 0.627 4.967 4.340 -0.000 0.000 0.287 5 R C -1.509 174.308 176.300 -0.805 0.000 0.980 5 R CA -0.568 55.032 56.100 -0.833 0.000 0.966 5 R CB 1.270 31.306 30.300 -0.440 0.000 1.106 5 R HN 0.771 nan 8.270 nan 0.000 0.480 6 F N 2.009 121.714 119.950 -0.409 0.000 2.450 6 F HA 0.404 4.931 4.527 -0.000 0.000 0.328 6 F C 0.820 176.394 175.800 -0.376 0.000 1.068 6 F CA -1.224 56.553 58.000 -0.373 0.000 1.007 6 F CB 0.727 39.533 39.000 -0.324 0.000 1.251 6 F HN 0.557 nan 8.300 nan 0.000 0.492 7 C N 0.176 119.314 119.300 -0.271 0.000 2.574 7 C HA 0.619 5.079 4.460 -0.000 0.000 0.335 7 C C 0.919 175.748 174.990 -0.269 0.000 1.493 7 C CA -1.121 57.524 59.018 -0.622 0.000 2.217 7 C CB 0.372 27.501 27.740 -1.018 0.000 2.056 7 C HN 0.938 nan 8.230 nan 0.000 0.607 8 R N 0.647 121.046 120.500 -0.168 0.000 2.900 8 R HA 0.306 4.646 4.340 -0.000 0.000 0.198 8 R C 1.343 177.656 176.300 0.020 0.000 1.053 8 R CA 0.587 56.701 56.100 0.023 0.000 1.132 8 R CB -0.255 30.137 30.300 0.153 0.000 1.041 8 R HN 0.958 nan 8.270 nan 0.000 0.499 9 D N 0.105 120.537 120.400 0.054 0.000 3.643 9 D HA -0.443 4.197 4.640 -0.000 0.000 0.495 9 D C 1.387 177.695 176.300 0.013 0.000 0.524 9 D CA 2.297 56.323 54.000 0.043 0.000 1.287 9 D CB -1.374 39.470 40.800 0.074 0.000 0.324 9 D HN 0.673 nan 8.370 nan 0.000 0.229 10 c N 0.021 118.631 118.600 0.016 0.000 2.485 10 c HA 0.168 4.738 4.570 -0.000 0.000 0.283 10 c C 0.873 174.938 174.090 -0.040 0.000 1.478 10 c CA 0.211 56.538 56.329 -0.003 0.000 1.741 10 c CB -2.054 40.466 42.510 0.017 0.000 1.675 10 c HN 0.683 nan 8.230 nan 0.000 0.573 11 N N 2.228 120.892 118.700 -0.060 0.000 2.601 11 N HA -0.202 4.538 4.740 -0.000 0.000 0.298 11 N C -0.815 174.604 175.510 -0.152 0.000 1.227 11 N CA 1.188 54.177 53.050 -0.102 0.000 0.732 11 N CB -1.474 36.952 38.487 -0.102 0.000 0.964 11 N HN 0.941 nan 8.380 nan 0.000 0.549 12 N N 0.098 118.707 118.700 -0.150 0.000 3.204 12 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 12 N C -0.894 174.524 175.510 -0.154 0.000 1.536 12 N CA -0.907 52.044 53.050 -0.163 0.000 0.832 12 N CB 0.532 38.977 38.487 -0.070 0.000 1.645 12 N HN 0.260 nan 8.380 nan 0.000 0.586 13 M N 1.955 121.452 119.600 -0.172 0.000 2.217 13 M HA 0.296 4.776 4.480 -0.000 0.000 0.352 13 M C -1.448 174.564 176.300 -0.479 0.000 1.376 13 M CA 0.231 55.373 55.300 -0.262 0.000 1.107 13 M CB 0.005 32.391 32.600 -0.356 0.000 1.723 13 M HN 0.325 nan 8.290 nan 0.000 0.461 14 L N 7.191 128.184 121.223 -0.383 0.000 2.261 14 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 14 L C -1.234 175.446 176.870 -0.316 0.000 1.059 14 L CA -0.431 54.220 54.840 -0.316 0.000 0.816 14 L CB 0.075 41.965 42.059 -0.281 0.000 1.191 14 L HN 0.653 nan 8.230 nan 0.000 0.431 15 Y N 4.513 124.906 120.300 0.155 0.000 2.323 15 Y HA 0.329 4.879 4.550 -0.000 0.000 0.331 15 Y C -1.883 174.230 175.900 0.356 0.000 1.092 15 Y CA -2.814 55.417 58.100 0.218 0.000 1.150 15 Y CB 0.703 39.244 38.460 0.135 0.000 1.200 15 Y HN 0.408 nan 8.280 nan 0.000 0.472 16 P HA 0.214 nan 4.420 nan 0.000 0.276 16 P C -0.563 176.836 177.300 0.166 0.000 1.253 16 P CA -0.066 63.227 63.100 0.322 0.000 0.766 16 P CB 0.966 32.803 31.700 0.229 0.000 0.845 17 R N 1.677 122.238 120.500 0.102 0.000 2.923 17 R HA 0.451 4.791 4.340 -0.000 0.000 0.252 17 R C -0.084 176.223 176.300 0.012 0.000 1.130 17 R CA -0.921 55.216 56.100 0.062 0.000 1.043 17 R CB 1.842 32.189 30.300 0.079 0.000 1.205 17 R HN 0.485 nan 8.270 nan 0.000 0.495 18 E N 0.891 121.097 120.200 0.010 0.000 2.191 18 E HA 0.053 4.403 4.350 -0.000 0.000 0.274 18 E C -1.265 175.334 176.600 -0.003 0.000 0.948 18 E CA -0.500 55.896 56.400 -0.006 0.000 0.802 18 E CB 1.347 31.045 29.700 -0.003 0.000 1.137 18 E HN 0.318 nan 8.360 nan 0.000 0.397 19 D N 3.898 124.292 120.400 -0.011 0.000 2.428 19 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 19 D C 0.243 176.540 176.300 -0.006 0.000 1.123 19 D CA -0.082 53.913 54.000 -0.007 0.000 0.869 19 D CB 0.974 41.767 40.800 -0.011 0.000 1.032 19 D HN 0.384 nan 8.370 nan 0.000 0.506 20 K N 2.049 122.448 120.400 -0.002 0.000 2.001 20 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 20 K C 1.678 178.276 176.600 -0.003 0.000 1.048 20 K CA 0.825 57.110 56.287 -0.002 0.000 0.932 20 K CB 0.221 32.721 32.500 -0.000 0.000 0.715 20 K HN 0.385 nan 8.250 nan 0.000 0.437 21 E N 0.424 120.623 120.200 -0.002 0.000 2.268 21 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 21 E C 1.085 177.683 176.600 -0.003 0.000 0.995 21 E CA 0.762 57.160 56.400 -0.002 0.000 0.836 21 E CB 0.178 29.877 29.700 -0.001 0.000 0.763 21 E HN 0.338 nan 8.360 nan 0.000 0.491 22 N N -0.039 118.658 118.700 -0.005 0.000 2.294 22 N HA -0.003 4.737 4.740 -0.000 0.000 0.186 22 N C -0.496 175.010 175.510 -0.007 0.000 1.107 22 N CA -0.001 53.045 53.050 -0.006 0.000 0.884 22 N CB 0.633 39.116 38.487 -0.007 0.000 1.030 22 N HN -0.028 nan 8.380 nan 0.000 0.482 23 N N 1.470 120.165 118.700 -0.008 0.000 2.729 23 N HA -0.123 4.617 4.740 -0.000 0.000 0.259 23 N C -0.892 174.609 175.510 -0.015 0.000 1.119 23 N CA 0.730 53.774 53.050 -0.010 0.000 0.679 23 N CB -0.871 37.611 38.487 -0.008 0.000 0.892 23 N HN 0.591 nan 8.380 nan 0.000 0.558 24 R N -1.767 118.720 120.500 -0.021 0.000 2.747 24 R HA 0.715 5.055 4.340 -0.000 0.000 0.272 24 R C -1.431 174.839 176.300 -0.049 0.000 1.032 24 R CA -1.150 54.931 56.100 -0.032 0.000 0.896 24 R CB 0.928 31.212 30.300 -0.027 0.000 1.253 24 R HN 0.013 nan 8.270 nan 0.000 0.461 25 L N 1.291 122.468 121.223 -0.078 0.000 2.317 25 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 25 L C -1.516 175.252 176.870 -0.171 0.000 1.024 25 L CA -0.540 54.220 54.840 -0.133 0.000 0.810 25 L CB 1.567 43.518 42.059 -0.180 0.000 1.240 25 L HN 0.625 nan 8.230 nan 0.000 0.427 26 L N 5.281 126.401 121.223 -0.172 0.000 2.436 26 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 26 L C -0.911 175.896 176.870 -0.105 0.000 0.974 26 L CA -0.454 54.315 54.840 -0.118 0.000 0.826 26 L CB 1.895 43.950 42.059 -0.007 0.000 1.291 26 L HN 0.509 nan 8.230 nan 0.000 0.406 27 F N 1.720 121.724 119.950 0.090 0.000 2.375 27 F HA 0.399 4.926 4.527 -0.000 0.000 0.333 27 F C 0.565 176.445 175.800 0.133 0.000 1.104 27 F CA -0.237 57.823 58.000 0.099 0.000 1.149 27 F CB 1.421 40.462 39.000 0.069 0.000 1.190 27 F HN 0.519 nan 8.300 nan 0.000 0.533 28 E N 0.891 121.309 120.200 0.363 0.000 2.413 28 E HA 0.433 4.783 4.350 -0.000 0.000 0.277 28 E C -1.903 174.840 176.600 0.240 0.000 0.958 28 E CA -1.184 55.387 56.400 0.284 0.000 0.779 28 E CB 1.640 31.478 29.700 0.231 0.000 1.278 28 E HN 0.598 nan 8.360 nan 0.000 0.456 29 C N 1.881 121.305 119.300 0.207 0.000 2.388 29 C HA 0.491 4.951 4.460 -0.000 0.000 0.362 29 C C 0.537 175.644 174.990 0.195 0.000 1.266 29 C CA -0.441 58.676 59.018 0.165 0.000 2.028 29 C CB -0.211 27.588 27.740 0.099 0.000 2.440 29 C HN 0.817 nan 8.230 nan 0.000 0.547 30 R N 3.506 124.145 120.500 0.232 0.000 2.609 30 R HA 0.177 4.517 4.340 -0.000 0.000 0.326 30 R C 0.506 176.872 176.300 0.111 0.000 1.090 30 R CA 0.048 56.247 56.100 0.166 0.000 1.072 30 R CB 0.250 30.635 30.300 0.142 0.000 1.330 30 R HN 0.868 nan 8.270 nan 0.000 0.572 31 T N -1.645 112.971 114.554 0.102 0.000 3.029 31 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 31 T C 1.018 175.756 174.700 0.065 0.000 0.914 31 T CA -0.063 62.078 62.100 0.069 0.000 0.880 31 T CB 0.219 69.122 68.868 0.059 0.000 1.246 31 T HN 0.302 nan 8.240 nan 0.000 0.523 32 c N 0.696 119.345 118.600 0.081 0.000 2.560 32 c HA 0.820 5.390 4.570 -0.000 0.000 0.359 32 c C 1.254 175.406 174.090 0.104 0.000 2.885 32 c CA -0.684 55.697 56.329 0.087 0.000 1.861 32 c CB 0.301 42.870 42.510 0.099 0.000 2.588 32 c HN 0.213 nan 8.230 nan 0.000 0.397 33 S N -1.311 114.461 115.700 0.121 0.000 2.952 33 S HA 0.237 4.707 4.470 -0.000 0.000 0.251 33 S C -0.558 174.127 174.600 0.143 0.000 1.021 33 S CA -0.235 58.031 58.200 0.110 0.000 1.067 33 S CB -0.424 62.816 63.200 0.067 0.000 1.002 33 S HN 0.649 nan 8.310 nan 0.000 0.574 34 Y N 2.075 122.405 120.300 0.050 0.000 2.309 34 Y HA 0.509 5.059 4.550 0.000 0.000 0.327 34 Y C -0.516 175.425 175.900 0.067 0.000 1.172 34 Y CA 0.033 58.164 58.100 0.051 0.000 1.280 34 Y CB 0.528 39.017 38.460 0.048 0.000 1.234 34 Y HN -0.010 nan 8.280 nan 0.000 0.512 35 V N 5.769 125.798 119.914 0.192 0.000 2.851 35 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 35 V C -1.151 175.023 176.094 0.133 0.000 1.129 35 V CA -0.945 61.505 62.300 0.250 0.000 0.932 35 V CB 1.935 33.831 31.823 0.123 0.000 1.024 35 V HN 0.840 nan 8.190 nan 0.000 0.426 36 E N 2.142 122.505 120.200 0.272 0.000 2.429 36 E HA 0.616 4.966 4.350 -0.000 0.000 0.276 36 E C -0.848 175.842 176.600 0.150 0.000 0.953 36 E CA -1.031 55.491 56.400 0.205 0.000 0.787 36 E CB 2.393 32.310 29.700 0.362 0.000 1.307 36 E HN 0.772 nan 8.360 nan 0.000 0.458 37 E N 0.791 121.047 120.200 0.094 0.000 2.391 37 E HA 0.446 4.796 4.350 -0.000 0.000 0.255 37 E C -0.699 175.930 176.600 0.048 0.000 1.187 37 E CA -0.823 55.602 56.400 0.042 0.000 0.941 37 E CB 0.788 30.503 29.700 0.026 0.000 1.010 37 E HN 0.548 nan 8.360 nan 0.000 0.458 38 A N 1.111 123.912 122.820 -0.031 0.000 2.290 38 A HA 0.478 4.798 4.320 -0.000 0.000 0.310 38 A C 0.801 178.398 177.584 0.022 0.000 1.202 38 A CA -0.149 51.858 52.037 -0.049 0.000 0.837 38 A CB 0.979 19.858 19.000 -0.201 0.000 1.139 38 A HN 0.775 nan 8.150 nan 0.000 0.509 39 G N 0.824 109.672 108.800 0.081 0.000 2.712 39 G HA2 0.330 4.290 3.960 -0.000 0.000 0.212 39 G HA3 0.330 4.290 3.960 -0.000 0.000 0.212 39 G C 0.577 175.508 174.900 0.051 0.000 1.142 39 G CA 1.011 46.149 45.100 0.064 0.000 0.789 39 G HN 1.536 nan 8.290 nan 0.000 0.535 40 S N -1.479 114.253 115.700 0.054 0.000 2.565 40 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 40 S C -2.830 171.782 174.600 0.020 0.000 1.153 40 S CA -0.926 57.299 58.200 0.042 0.000 0.835 40 S CB 1.903 65.141 63.200 0.063 0.000 1.122 40 S HN -0.115 nan 8.310 nan 0.000 0.462 41 P HA 0.314 nan 4.420 nan 0.000 0.261 41 P C -0.252 177.064 177.300 0.026 0.000 1.268 41 P CA -0.108 62.992 63.100 0.000 0.000 0.833 41 P CB 0.052 31.754 31.700 0.002 0.000 1.231 42 L N 0.863 122.117 121.223 0.051 0.000 2.283 42 L HA 0.135 4.475 4.340 -0.000 0.000 0.287 42 L C 0.881 177.824 176.870 0.121 0.000 1.073 42 L CA 0.121 55.003 54.840 0.071 0.000 0.822 42 L CB 0.530 42.622 42.059 0.054 0.000 1.186 42 L HN -0.258 nan 8.230 nan 0.000 0.436 43 V N 5.282 125.283 119.914 0.145 0.000 2.922 43 V HA 0.141 4.261 4.120 -0.000 0.000 0.242 43 V C -0.282 175.980 176.094 0.280 0.000 1.094 43 V CA 0.116 62.551 62.300 0.225 0.000 1.106 43 V CB -0.535 31.402 31.823 0.191 0.000 0.799 43 V HN 0.735 nan 8.190 nan 0.000 0.474 44 Y N 1.070 121.421 120.300 0.084 0.000 2.401 44 Y HA 0.699 5.249 4.550 -0.000 0.000 0.330 44 Y C -0.630 175.306 175.900 0.060 0.000 1.071 44 Y CA -1.438 56.703 58.100 0.069 0.000 1.049 44 Y CB 1.306 39.809 38.460 0.072 0.000 1.239 44 Y HN 0.053 nan 8.280 nan 0.000 0.437 45 R N 3.751 123.925 120.500 -0.543 0.000 2.686 45 R HA 0.465 4.805 4.340 -0.000 0.000 0.286 45 R C -2.011 173.916 176.300 -0.621 0.000 0.969 45 R CA -0.949 54.846 56.100 -0.508 0.000 0.898 45 R CB 1.226 31.398 30.300 -0.214 0.000 1.183 45 R HN 0.913 nan 8.270 nan 0.000 0.456 46 H N 2.050 120.806 119.070 -0.523 0.000 2.761 46 H HA 0.222 4.778 4.556 -0.000 0.000 0.263 46 H C -1.109 174.127 175.328 -0.155 0.000 1.292 46 H CA -0.446 55.406 56.048 -0.326 0.000 1.540 46 H CB 0.697 30.305 29.762 -0.256 0.000 1.569 46 H HN 0.478 nan 8.280 nan 0.000 0.510 47 E N 4.478 124.559 120.200 -0.200 0.000 2.344 47 E HA 0.058 4.408 4.350 -0.000 0.000 0.270 47 E C 0.142 176.688 176.600 -0.091 0.000 1.021 47 E CA 0.001 56.337 56.400 -0.107 0.000 0.887 47 E CB 1.996 31.633 29.700 -0.105 0.000 0.997 47 E HN 0.669 nan 8.360 nan 0.000 0.429 48 L N 2.644 123.864 121.223 -0.005 0.000 2.783 48 L HA 0.240 4.580 4.340 -0.000 0.000 0.174 48 L C 0.855 177.724 176.870 -0.002 0.000 1.235 48 L CA -0.067 54.783 54.840 0.017 0.000 0.862 48 L CB 0.200 42.299 42.059 0.067 0.000 1.249 48 L HN 0.465 nan 8.230 nan 0.000 0.518 49 I N 1.357 121.929 120.570 0.004 0.000 2.406 49 I HA 0.058 4.228 4.170 -0.000 0.000 0.293 49 I C -0.648 175.464 176.117 -0.009 0.000 1.101 49 I CA 0.187 61.487 61.300 -0.000 0.000 1.334 49 I CB 0.385 38.388 38.000 0.005 0.000 1.421 49 I HN 0.220 nan 8.210 nan 0.000 0.513 50 T N 4.903 119.450 114.554 -0.013 0.000 2.779 50 T HA 0.271 4.621 4.350 -0.000 0.000 0.280 50 T C 0.077 174.772 174.700 -0.009 0.000 0.987 50 T CA -0.818 61.272 62.100 -0.018 0.000 0.966 50 T CB 0.963 69.813 68.868 -0.029 0.000 0.933 50 T HN 0.354 nan 8.240 nan 0.000 0.442 51 N N 3.571 122.267 118.700 -0.006 0.000 2.406 51 N HA 0.414 5.154 4.740 -0.000 0.000 0.251 51 N C -0.678 174.834 175.510 0.003 0.000 1.069 51 N CA -0.030 53.021 53.050 0.002 0.000 0.947 51 N CB 0.582 39.072 38.487 0.005 0.000 1.111 51 N HN 0.577 nan 8.380 nan 0.000 0.497 52 I N -0.712 119.862 120.570 0.008 0.000 2.802 52 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 52 I C 0.245 176.377 176.117 0.025 0.000 1.176 52 I CA -1.101 60.204 61.300 0.008 0.000 1.025 52 I CB 2.577 40.574 38.000 -0.006 0.000 1.243 52 I HN 0.345 nan 8.210 nan 0.000 0.424 53 G N 3.195 112.016 108.800 0.035 0.000 2.287 53 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 53 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 53 G C -1.456 173.491 174.900 0.078 0.000 2.212 53 G CA -0.463 44.681 45.100 0.073 0.000 0.928 53 G HN 0.598 nan 8.290 nan 0.000 0.440 54 E N 0.886 121.083 120.200 -0.005 0.000 2.299 54 E HA 0.707 5.057 4.350 -0.000 0.000 0.265 54 E C 0.481 176.859 176.600 -0.370 0.000 0.911 54 E CA -0.810 55.526 56.400 -0.106 0.000 0.789 54 E CB 2.158 31.799 29.700 -0.097 0.000 1.246 54 E HN 0.338 nan 8.360 nan 0.000 0.427 55 T N 0.072 114.345 114.554 -0.469 0.000 4.022 55 T HA 0.551 4.901 4.350 -0.000 0.000 0.347 55 T C 0.202 174.600 174.700 -0.504 0.000 1.227 55 T CA -0.393 61.247 62.100 -0.766 0.000 0.898 55 T CB 0.186 68.793 68.868 -0.435 0.000 2.033 55 T HN 0.531 nan 8.240 nan 0.000 0.525 56 A N -0.430 122.134 122.820 -0.426 0.000 2.392 56 A HA 0.724 5.044 4.320 -0.000 0.000 0.283 56 A C 0.470 177.924 177.584 -0.217 0.000 1.197 56 A CA -0.421 51.366 52.037 -0.417 0.000 0.895 56 A CB 0.489 19.029 19.000 -0.766 0.000 1.400 56 A HN 0.871 nan 8.150 nan 0.000 0.461 57 G N 0.334 109.022 108.800 -0.187 0.000 3.161 57 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 57 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 57 G C -0.279 174.586 174.900 -0.059 0.000 0.893 57 G CA -0.104 44.935 45.100 -0.100 0.000 1.756 57 G HN 0.606 nan 8.290 nan 0.000 0.549 58 V N 2.250 122.155 119.914 -0.014 0.000 2.479 58 V HA -0.035 4.085 4.120 -0.000 0.000 0.281 58 V C 1.267 177.379 176.094 0.030 0.000 1.031 58 V CA -0.022 62.304 62.300 0.043 0.000 1.038 58 V CB 1.292 33.173 31.823 0.097 0.000 0.981 58 V HN 0.454 nan 8.190 nan 0.000 0.478 59 V N 2.931 122.863 119.914 0.030 0.000 3.596 59 V HA 0.047 4.167 4.120 -0.000 0.000 0.289 59 V C 1.242 177.357 176.094 0.034 0.000 1.336 59 V CA 0.368 62.682 62.300 0.023 0.000 1.137 59 V CB -1.394 30.437 31.823 0.013 0.000 0.966 59 V HN 1.045 nan 8.190 nan 0.000 0.428 60 Q N -0.694 119.136 119.800 0.050 0.000 2.223 60 Q HA -0.323 4.017 4.340 -0.000 0.000 0.150 60 Q C 0.796 176.824 176.000 0.048 0.000 0.715 60 Q CA 1.881 57.718 55.803 0.055 0.000 1.376 60 Q CB -1.184 27.583 28.738 0.049 0.000 1.373 60 Q HN 0.611 nan 8.270 nan 0.000 0.940 61 D N 0.078 120.501 120.400 0.038 0.000 2.363 61 D HA 0.078 4.718 4.640 -0.000 0.000 0.226 61 D C 1.362 177.682 176.300 0.034 0.000 1.020 61 D CA 0.376 54.394 54.000 0.030 0.000 0.892 61 D CB -0.078 40.734 40.800 0.020 0.000 0.900 61 D HN 0.462 nan 8.370 nan 0.000 0.531 62 I N 0.670 121.270 120.570 0.051 0.000 2.264 62 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 62 I C 2.440 178.581 176.117 0.040 0.000 1.111 62 I CA 1.271 62.609 61.300 0.063 0.000 1.382 62 I CB -0.540 37.532 38.000 0.121 0.000 1.060 62 I HN 0.078 nan 8.210 nan 0.000 0.418 63 G N 0.643 109.465 108.800 0.037 0.000 2.462 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 63 G C 1.249 176.158 174.900 0.017 0.000 1.121 63 G CA 0.955 46.071 45.100 0.026 0.000 0.758 63 G HN 0.544 nan 8.290 nan 0.000 0.559 64 S N -0.237 115.474 115.700 0.018 0.000 2.596 64 S HA 0.306 4.776 4.470 -0.000 0.000 0.248 64 S C -0.409 174.195 174.600 0.006 0.000 1.162 64 S CA -0.554 57.653 58.200 0.011 0.000 1.185 64 S CB 0.314 63.522 63.200 0.013 0.000 0.833 64 S HN 0.231 nan 8.310 nan 0.000 0.472 65 D N 1.260 121.661 120.400 0.002 0.000 2.686 65 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 65 D C -2.366 173.924 176.300 -0.018 0.000 1.260 65 D CA -1.792 52.204 54.000 -0.006 0.000 0.910 65 D CB 2.419 43.219 40.800 -0.001 0.000 1.323 65 D HN -0.032 nan 8.370 nan 0.000 0.561 66 P HA -0.056 nan 4.420 nan 0.000 0.218 66 P C 1.181 178.456 177.300 -0.041 0.000 1.149 66 P CA 1.099 64.183 63.100 -0.026 0.000 0.817 66 P CB 0.048 31.737 31.700 -0.019 0.000 0.785 67 T N -3.335 111.194 114.554 -0.040 0.000 3.361 67 T HA 0.140 4.490 4.350 -0.000 0.000 0.251 67 T C 0.372 175.023 174.700 -0.081 0.000 1.131 67 T CA 0.121 62.190 62.100 -0.051 0.000 1.001 67 T CB -1.048 67.797 68.868 -0.039 0.000 1.003 67 T HN -0.065 nan 8.240 nan 0.000 0.558 68 L N 2.613 123.775 121.223 -0.101 0.000 2.322 68 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 68 L C -2.171 174.535 176.870 -0.272 0.000 1.014 68 L CA -2.713 52.021 54.840 -0.178 0.000 0.815 68 L CB 1.943 43.927 42.059 -0.125 0.000 1.247 68 L HN -0.002 nan 8.230 nan 0.000 0.421 69 P HA 0.200 nan 4.420 nan 0.000 0.274 69 P C -1.299 175.714 177.300 -0.479 0.000 1.231 69 P CA -0.553 62.236 63.100 -0.519 0.000 0.790 69 P CB 0.743 31.959 31.700 -0.807 0.000 0.951 70 R N 1.233 121.670 120.500 -0.104 0.000 2.310 70 R HA 0.397 4.737 4.340 -0.000 0.000 0.324 70 R C 0.617 177.098 176.300 0.303 0.000 0.955 70 R CA -0.435 55.720 56.100 0.092 0.000 0.830 70 R CB 1.016 31.352 30.300 0.060 0.000 1.154 70 R HN 0.607 nan 8.270 nan 0.000 0.458 71 S N 0.789 116.767 115.700 0.464 0.000 2.590 71 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 71 S C 0.262 175.004 174.600 0.237 0.000 1.136 71 S CA -0.509 57.875 58.200 0.306 0.000 1.030 71 S CB 0.940 64.218 63.200 0.129 0.000 1.195 71 S HN 0.607 nan 8.310 nan 0.000 0.506 72 D N -1.417 119.103 120.400 0.200 0.000 3.007 72 D HA 0.203 4.843 4.640 -0.000 0.000 0.363 72 D C -0.326 176.056 176.300 0.137 0.000 1.474 72 D CA -0.433 53.663 54.000 0.159 0.000 0.767 72 D CB -0.369 40.494 40.800 0.105 0.000 1.227 72 D HN 0.319 nan 8.370 nan 0.000 0.471 73 R N 0.959 121.574 120.500 0.191 0.000 2.531 73 R HA 0.296 4.636 4.340 -0.000 0.000 0.273 73 R C 0.423 176.757 176.300 0.057 0.000 1.070 73 R CA -0.452 55.711 56.100 0.105 0.000 1.112 73 R CB 1.124 31.472 30.300 0.080 0.000 1.049 73 R HN 0.285 nan 8.270 nan 0.000 0.508 74 E N 1.643 121.797 120.200 -0.077 0.000 2.194 74 E HA 0.130 4.480 4.350 -0.000 0.000 0.284 74 E C -0.256 176.039 176.600 -0.508 0.000 1.035 74 E CA -0.800 55.496 56.400 -0.173 0.000 0.836 74 E CB 0.778 30.431 29.700 -0.079 0.000 1.070 74 E HN 0.562 nan 8.360 nan 0.000 0.401 75 C N 4.401 123.335 119.300 -0.611 0.000 2.642 75 C HA 0.150 4.610 4.460 -0.000 0.000 0.420 75 C C -1.039 173.432 174.990 -0.865 0.000 1.349 75 C CA -1.307 57.085 59.018 -1.043 0.000 1.821 75 C CB 0.180 27.583 27.740 -0.562 0.000 2.637 75 C HN 0.712 nan 8.230 nan 0.000 0.605 76 P HA -0.164 nan 4.420 nan 0.000 0.218 76 P C 1.386 178.317 177.300 -0.615 0.000 1.154 76 P CA 2.180 64.914 63.100 -0.610 0.000 0.872 76 P CB 0.053 31.505 31.700 -0.414 0.000 0.790 77 K N -1.603 118.431 120.400 -0.610 0.000 2.157 77 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 77 K C 2.187 178.653 176.600 -0.222 0.000 1.030 77 K CA 1.343 57.398 56.287 -0.388 0.000 0.965 77 K CB -0.742 31.530 32.500 -0.381 0.000 0.877 77 K HN 0.212 nan 8.250 nan 0.000 0.460 78 C N 0.219 119.395 119.300 -0.206 0.000 2.594 78 C HA 0.193 4.653 4.460 -0.000 0.000 0.265 78 C C 0.689 175.705 174.990 0.044 0.000 1.351 78 C CA -0.103 58.889 59.018 -0.043 0.000 1.744 78 C CB -1.034 26.689 27.740 -0.029 0.000 1.890 78 C HN 0.564 nan 8.230 nan 0.000 0.551 79 H N 0.317 119.303 119.070 -0.139 0.000 2.992 79 H HA -0.143 4.413 4.556 -0.000 0.000 0.266 79 H C 0.097 175.381 175.328 -0.072 0.000 1.200 79 H CA 1.129 57.105 56.048 -0.120 0.000 1.135 79 H CB -1.870 27.836 29.762 -0.093 0.000 1.282 79 H HN 0.611 nan 8.280 nan 0.000 0.351 80 S N 0.229 115.939 115.700 0.016 0.000 2.475 80 S HA 0.277 4.747 4.470 -0.000 0.000 0.281 80 S C 1.207 175.839 174.600 0.053 0.000 1.198 80 S CA -0.600 57.625 58.200 0.041 0.000 1.063 80 S CB 1.386 64.615 63.200 0.047 0.000 0.972 80 S HN 0.269 nan 8.310 nan 0.000 0.486 81 R N 1.840 122.380 120.500 0.066 0.000 3.298 81 R HA 0.089 4.429 4.340 -0.000 0.000 0.249 81 R C -0.330 176.040 176.300 0.117 0.000 1.563 81 R CA 0.243 56.399 56.100 0.093 0.000 1.378 81 R CB -0.095 30.251 30.300 0.076 0.000 1.250 81 R HN 0.560 nan 8.270 nan 0.000 0.580 82 E N 1.063 121.336 120.200 0.121 0.000 2.261 82 E HA 0.104 4.454 4.350 -0.000 0.000 0.239 82 E C -0.928 175.771 176.600 0.165 0.000 0.991 82 E CA -0.457 56.016 56.400 0.122 0.000 0.847 82 E CB 0.394 30.146 29.700 0.086 0.000 1.223 82 E HN 0.252 nan 8.360 nan 0.000 0.446 83 N N 1.177 120.007 118.700 0.217 0.000 2.443 83 N HA 0.449 5.189 4.740 -0.000 0.000 0.293 83 N C -1.054 174.539 175.510 0.139 0.000 1.159 83 N CA -0.739 52.469 53.050 0.264 0.000 0.904 83 N CB 2.191 40.961 38.487 0.471 0.000 1.214 83 N HN 0.139 nan 8.380 nan 0.000 0.513 84 V N 1.079 121.010 119.914 0.029 0.000 2.709 84 V HA 0.785 4.905 4.120 -0.000 0.000 0.308 84 V C -1.626 174.255 176.094 -0.354 0.000 1.062 84 V CA -0.743 61.466 62.300 -0.151 0.000 0.901 84 V CB 0.849 32.587 31.823 -0.142 0.000 1.003 84 V HN 0.674 nan 8.190 nan 0.000 0.425 85 F N 5.690 125.301 119.950 -0.565 0.000 2.620 85 F HA 1.033 5.560 4.527 -0.000 0.000 0.320 85 F C -1.318 174.135 175.800 -0.578 0.000 1.069 85 F CA -1.332 56.139 58.000 -0.882 0.000 0.953 85 F CB 1.850 40.135 39.000 -1.193 0.000 1.322 85 F HN 0.605 nan 8.300 nan 0.000 0.479 86 F N -1.635 118.330 119.950 0.024 0.000 2.773 86 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 86 F C -1.267 174.611 175.800 0.129 0.000 1.160 86 F CA -1.748 56.259 58.000 0.012 0.000 0.920 86 F CB 0.699 39.661 39.000 -0.064 0.000 1.323 86 F HN 0.688 nan 8.300 nan 0.000 0.457 87 Q N 0.175 120.224 119.800 0.416 0.000 2.249 87 Q HA 0.468 4.808 4.340 -0.000 0.000 0.226 87 Q C -0.085 176.046 176.000 0.218 0.000 0.983 87 Q CA -0.991 55.009 55.803 0.329 0.000 0.930 87 Q CB 1.337 30.183 28.738 0.181 0.000 1.193 87 Q HN 0.773 nan 8.270 nan 0.000 0.508 88 S N 0.452 116.279 115.700 0.211 0.000 2.558 88 S HA -0.078 4.392 4.470 -0.000 0.000 0.293 88 S C 0.604 175.126 174.600 -0.131 0.000 1.292 88 S CA -0.153 58.026 58.200 -0.035 0.000 1.063 88 S CB 0.425 63.689 63.200 0.105 0.000 0.831 88 S HN 0.459 nan 8.310 nan 0.000 0.499 89 Q N 2.136 121.778 119.800 -0.263 0.000 2.451 89 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 89 Q C 0.512 176.424 176.000 -0.146 0.000 0.947 89 Q CA 0.485 56.151 55.803 -0.229 0.000 0.937 89 Q CB -0.050 28.502 28.738 -0.310 0.000 1.025 89 Q HN 0.712 nan 8.270 nan 0.000 0.511 90 Q N 1.718 121.448 119.800 -0.116 0.000 2.489 90 Q HA 0.017 4.357 4.340 -0.000 0.000 0.231 90 Q C -0.351 175.621 176.000 -0.048 0.000 1.273 90 Q CA -0.051 55.708 55.803 -0.073 0.000 0.898 90 Q CB 0.188 28.895 28.738 -0.052 0.000 1.545 90 Q HN 0.042 nan 8.270 nan 0.000 0.538 91 R N 2.918 123.387 120.500 -0.052 0.000 4.860 91 R HA 0.075 4.415 4.340 -0.000 0.000 0.191 91 R C 0.136 176.422 176.300 -0.024 0.000 1.936 91 R CA 0.120 56.198 56.100 -0.036 0.000 1.609 91 R CB -0.480 29.794 30.300 -0.043 0.000 1.392 91 R HN 0.354 nan 8.270 nan 0.000 0.844 92 R N 0.642 121.132 120.500 -0.017 0.000 2.536 92 R HA 0.151 4.491 4.340 -0.000 0.000 0.279 92 R C 0.943 177.241 176.300 -0.003 0.000 1.001 92 R CA -0.525 55.569 56.100 -0.011 0.000 1.027 92 R CB 1.030 31.324 30.300 -0.010 0.000 1.096 92 R HN 0.074 nan 8.270 nan 0.000 0.502 93 K N 0.946 121.345 120.400 -0.002 0.000 2.103 93 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 93 K C 1.074 177.679 176.600 0.007 0.000 1.048 93 K CA 1.998 58.287 56.287 0.002 0.000 0.930 93 K CB 0.077 32.577 32.500 0.001 0.000 0.716 93 K HN 0.660 nan 8.250 nan 0.000 0.444 94 D N 0.176 120.581 120.400 0.008 0.000 2.216 94 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 94 D C 0.477 176.788 176.300 0.018 0.000 0.960 94 D CA 0.327 54.334 54.000 0.012 0.000 0.861 94 D CB -0.743 40.063 40.800 0.010 0.000 0.985 94 D HN -0.084 nan 8.370 nan 0.000 0.493 95 T N 1.649 116.215 114.554 0.020 0.000 2.934 95 T HA 0.160 4.510 4.350 -0.000 0.000 0.321 95 T C 0.868 175.593 174.700 0.042 0.000 1.080 95 T CA 0.193 62.312 62.100 0.033 0.000 1.132 95 T CB 0.736 69.623 68.868 0.031 0.000 1.039 95 T HN 0.324 nan 8.240 nan 0.000 0.543 96 S N 1.688 117.422 115.700 0.057 0.000 2.686 96 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 96 S C 0.470 175.116 174.600 0.077 0.000 1.194 96 S CA -1.075 57.159 58.200 0.057 0.000 0.990 96 S CB 0.543 63.772 63.200 0.049 0.000 1.029 96 S HN 0.639 nan 8.310 nan 0.000 0.560 97 M N 1.620 121.259 119.600 0.065 0.000 3.242 97 M HA 0.229 4.709 4.480 -0.000 0.000 0.250 97 M C -1.051 175.295 176.300 0.078 0.000 1.239 97 M CA -0.315 55.029 55.300 0.075 0.000 1.205 97 M CB -0.138 32.493 32.600 0.053 0.000 1.189 97 M HN 0.404 nan 8.290 nan 0.000 0.531 98 V N 1.533 121.507 119.914 0.100 0.000 2.488 98 V HA 0.234 4.354 4.120 -0.000 0.000 0.277 98 V C 0.300 176.460 176.094 0.110 0.000 1.046 98 V CA -0.542 61.785 62.300 0.044 0.000 0.986 98 V CB 0.284 32.091 31.823 -0.026 0.000 0.989 98 V HN 0.390 nan 8.190 nan 0.000 0.475 99 L N 4.705 125.949 121.223 0.034 0.000 2.326 99 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 99 L C -0.650 176.222 176.870 0.003 0.000 1.092 99 L CA -0.133 54.750 54.840 0.073 0.000 0.810 99 L CB 0.606 42.575 42.059 -0.151 0.000 1.153 99 L HN 0.435 nan 8.230 nan 0.000 0.439 100 F N 1.895 121.853 119.950 0.013 0.000 2.458 100 F HA 0.488 5.015 4.527 -0.000 0.000 0.336 100 F C -0.210 175.359 175.800 -0.384 0.000 1.114 100 F CA -0.434 57.569 58.000 0.005 0.000 0.987 100 F CB 1.291 40.431 39.000 0.233 0.000 1.130 100 F HN 0.122 nan 8.300 nan 0.000 0.458 101 F N 2.648 122.320 119.950 -0.464 0.000 2.427 101 F HA 0.525 5.052 4.527 0.000 0.000 0.346 101 F C -0.179 175.378 175.800 -0.405 0.000 1.120 101 F CA -1.323 56.280 58.000 -0.662 0.000 1.033 101 F CB 1.286 39.352 39.000 -1.556 0.000 1.126 101 F HN -0.010 nan 8.300 nan 0.000 0.462 102 V N 3.409 123.254 119.914 -0.115 0.000 2.318 102 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 102 V C 0.038 176.239 176.094 0.178 0.000 1.030 102 V CA -0.933 61.397 62.300 0.049 0.000 0.844 102 V CB 1.070 32.888 31.823 -0.008 0.000 1.015 102 V HN 0.942 nan 8.190 nan 0.000 0.460 103 C N 6.661 126.157 119.300 0.327 0.000 2.651 103 C HA 0.233 4.693 4.460 -0.000 0.000 0.410 103 C C 1.616 176.715 174.990 0.182 0.000 1.372 103 C CA -0.287 58.920 59.018 0.314 0.000 1.707 103 C CB -1.085 26.847 27.740 0.321 0.000 2.501 103 C HN 0.894 nan 8.230 nan 0.000 0.598 104 L N 5.256 126.564 121.223 0.142 0.000 2.645 104 L HA 0.060 4.400 4.340 -0.000 0.000 0.235 104 L C 1.822 178.742 176.870 0.082 0.000 1.150 104 L CA 0.337 55.235 54.840 0.097 0.000 0.911 104 L CB -0.369 41.736 42.059 0.077 0.000 1.077 104 L HN 0.801 nan 8.230 nan 0.000 0.438 105 S N -0.995 114.759 115.700 0.089 0.000 2.564 105 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 105 S C 1.376 176.015 174.600 0.065 0.000 1.067 105 S CA 0.394 58.634 58.200 0.066 0.000 0.908 105 S CB 0.414 63.647 63.200 0.056 0.000 0.809 105 S HN 0.697 nan 8.310 nan 0.000 0.491 106 C N 0.159 119.510 119.300 0.085 0.000 3.911 106 C HA 0.581 5.041 4.460 -0.000 0.000 0.318 106 C C 0.778 175.841 174.990 0.120 0.000 1.643 106 C CA -0.010 59.060 59.018 0.086 0.000 1.845 106 C CB -0.335 27.445 27.740 0.067 0.000 2.981 106 C HN 0.274 nan 8.230 nan 0.000 0.656 107 S N 0.201 115.985 115.700 0.140 0.000 3.361 107 S HA -0.249 4.221 4.470 -0.000 0.000 0.288 107 S C 0.053 174.765 174.600 0.186 0.000 1.269 107 S CA 1.286 59.573 58.200 0.145 0.000 0.976 107 S CB -2.475 60.788 63.200 0.105 0.000 1.162 107 S HN 1.037 nan 8.310 nan 0.000 0.643 108 H N 0.913 120.061 119.070 0.131 0.000 2.771 108 H HA 0.480 5.036 4.556 -0.000 0.000 0.364 108 H C 0.325 175.807 175.328 0.256 0.000 1.133 108 H CA 0.601 56.743 56.048 0.158 0.000 1.423 108 H CB 0.334 30.162 29.762 0.111 0.000 1.425 108 H HN 0.393 nan 8.280 nan 0.000 0.606 109 I N 7.122 127.505 120.570 -0.312 0.000 2.555 109 I HA 0.157 4.327 4.170 -0.000 0.000 0.275 109 I C -0.783 175.329 176.117 -0.008 0.000 1.082 109 I CA -0.480 60.804 61.300 -0.027 0.000 1.167 109 I CB -0.134 37.898 38.000 0.052 0.000 1.312 109 I HN 0.363 nan 8.210 nan 0.000 0.493 110 F N 2.606 122.541 119.950 -0.024 0.000 2.399 110 F HA 0.816 5.343 4.527 0.000 0.000 0.328 110 F C 0.432 176.206 175.800 -0.042 0.000 1.084 110 F CA -0.489 57.491 58.000 -0.033 0.000 1.053 110 F CB 0.739 39.729 39.000 -0.018 0.000 1.209 110 F HN 0.141 nan 8.300 nan 0.000 0.502 111 T N -0.465 114.004 114.554 -0.142 0.000 2.864 111 T HA 0.340 4.690 4.350 -0.000 0.000 0.276 111 T C 0.638 175.168 174.700 -0.283 0.000 1.006 111 T CA -0.182 61.743 62.100 -0.291 0.000 0.970 111 T CB 1.166 69.791 68.868 -0.404 0.000 1.420 111 T HN 0.701 nan 8.240 nan 0.000 0.601 112 S N -1.494 114.089 115.700 -0.195 0.000 2.578 112 S HA 0.203 4.673 4.470 -0.000 0.000 0.228 112 S C 0.194 174.728 174.600 -0.110 0.000 1.022 112 S CA -0.384 57.736 58.200 -0.133 0.000 0.967 112 S CB -0.206 62.990 63.200 -0.008 0.000 0.914 112 S HN 0.582 nan 8.310 nan 0.000 0.515 113 D N 2.368 122.690 120.400 -0.130 0.000 2.478 113 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 113 D C 0.318 176.580 176.300 -0.062 0.000 1.154 113 D CA 0.878 54.824 54.000 -0.090 0.000 0.874 113 D CB 0.504 41.246 40.800 -0.095 0.000 1.198 113 D HN 0.375 nan 8.370 nan 0.000 0.455 114 Q N 1.247 121.022 119.800 -0.043 0.000 2.023 114 Q HA 0.138 4.478 4.340 -0.000 0.000 0.221 114 Q C 0.625 176.612 176.000 -0.021 0.000 0.806 114 Q CA -0.211 55.573 55.803 -0.032 0.000 1.052 114 Q CB 0.914 29.633 28.738 -0.032 0.000 1.229 114 Q HN 0.293 nan 8.270 nan 0.000 0.440 115 K N -0.584 119.805 120.400 -0.018 0.000 2.380 115 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 115 K C 0.509 177.105 176.600 -0.007 0.000 1.201 115 K CA 0.243 56.524 56.287 -0.010 0.000 0.916 115 K CB 0.821 33.317 32.500 -0.006 0.000 1.187 115 K HN 0.042 nan 8.250 nan 0.000 0.498 116 N N 0.316 119.011 118.700 -0.008 0.000 3.100 116 N HA 0.338 5.078 4.740 -0.000 0.000 0.344 116 N C -1.301 174.206 175.510 -0.005 0.000 1.413 116 N CA -0.432 52.617 53.050 -0.002 0.000 0.752 116 N CB 1.849 40.340 38.487 0.006 0.000 1.519 116 N HN -0.166 nan 8.380 nan 0.000 0.620 117 K N 0.625 121.028 120.400 0.005 0.000 2.523 117 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 117 K C -1.222 175.391 176.600 0.022 0.000 0.932 117 K CA -0.499 55.793 56.287 0.008 0.000 0.812 117 K CB 2.754 35.259 32.500 0.009 0.000 1.326 117 K HN 0.382 nan 8.250 nan 0.000 0.433 118 R N 0.198 120.715 120.500 0.029 0.000 2.725 118 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 118 R C -0.498 175.832 176.300 0.051 0.000 0.987 118 R CA -0.739 55.390 56.100 0.048 0.000 0.901 118 R CB 2.109 32.455 30.300 0.076 0.000 1.207 118 R HN 0.529 nan 8.270 nan 0.000 0.463 119 T N 1.436 116.021 114.554 0.051 0.000 3.223 119 T HA 0.154 4.504 4.350 -0.000 0.000 0.259 119 T C -0.040 174.693 174.700 0.056 0.000 1.015 119 T CA 0.039 62.170 62.100 0.052 0.000 0.908 119 T CB 0.030 68.926 68.868 0.046 0.000 1.054 119 T HN 0.374 nan 8.240 nan 0.000 0.567 120 Q N 0.000 119.845 119.800 0.074 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 120 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481