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 2ja7_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNK 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 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.905 68.868 0.061 0.000 0.612 3 T N 4.799 119.272 114.554 -0.135 0.000 2.439 3 T HA -0.149 4.201 4.350 -0.000 0.000 0.516 3 T C 0.205 174.777 174.700 -0.214 0.000 0.826 3 T CA 0.816 62.766 62.100 -0.251 0.000 3.736 3 T CB -1.428 67.341 68.868 -0.165 0.000 0.873 3 T HN 0.463 nan 8.240 nan 0.000 0.244 4 F N 0.410 120.259 119.950 -0.168 0.000 2.373 4 F HA 0.772 5.299 4.527 -0.000 0.000 0.302 4 F C 0.593 176.176 175.800 -0.362 0.000 1.247 4 F CA -1.934 55.909 58.000 -0.261 0.000 1.169 4 F CB 0.616 39.452 39.000 -0.274 0.000 1.309 4 F HN 0.297 nan 8.300 nan 0.000 0.537 5 R N -0.140 120.398 120.500 0.064 0.000 2.836 5 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 5 R C -1.843 174.391 176.300 -0.109 0.000 1.010 5 R CA -0.814 55.184 56.100 -0.170 0.000 0.930 5 R CB 1.701 31.943 30.300 -0.097 0.000 1.218 5 R HN 0.737 nan 8.270 nan 0.000 0.473 6 F N 0.862 120.810 119.950 -0.003 0.000 2.541 6 F HA 0.443 4.970 4.527 -0.000 0.000 0.331 6 F C 0.882 176.592 175.800 -0.149 0.000 1.057 6 F CA -1.298 56.657 58.000 -0.077 0.000 0.975 6 F CB 1.281 40.267 39.000 -0.023 0.000 1.246 6 F HN 0.590 nan 8.300 nan 0.000 0.484 7 C N 0.765 120.030 119.300 -0.057 0.000 2.574 7 C HA 0.690 5.150 4.460 -0.000 0.000 0.335 7 C C 0.558 175.525 174.990 -0.039 0.000 1.493 7 C CA -0.959 57.818 59.018 -0.402 0.000 2.217 7 C CB 0.683 28.039 27.740 -0.640 0.000 2.056 7 C HN 0.988 nan 8.230 nan 0.000 0.607 8 R N 0.555 121.135 120.500 0.133 0.000 2.523 8 R HA 0.431 4.771 4.340 -0.000 0.000 0.223 8 R C 1.119 177.520 176.300 0.170 0.000 1.280 8 R CA 0.137 56.364 56.100 0.211 0.000 1.047 8 R CB 0.002 30.470 30.300 0.280 0.000 1.650 8 R HN 0.872 nan 8.270 nan 0.000 0.545 9 D N -0.144 120.340 120.400 0.140 0.000 4.515 9 D HA -0.369 4.270 4.640 -0.000 0.000 0.300 9 D C 0.882 177.225 176.300 0.072 0.000 0.559 9 D CA 2.282 56.343 54.000 0.101 0.000 1.531 9 D CB -1.329 39.537 40.800 0.110 0.000 0.894 9 D HN 0.676 nan 8.370 nan 0.000 0.374 10 C N 1.716 121.058 119.300 0.070 0.000 2.294 10 C HA 0.473 4.932 4.460 -0.000 0.000 0.348 10 C C 0.764 175.761 174.990 0.012 0.000 1.355 10 C CA -0.444 58.595 59.018 0.035 0.000 1.774 10 C CB -2.021 25.739 27.740 0.033 0.000 2.259 10 C HN 0.442 nan 8.230 nan 0.000 0.570 11 N N 2.739 121.454 118.700 0.024 0.000 1.857 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.282 11 N C 0.056 175.507 175.510 -0.098 0.000 1.312 11 N CA 1.051 54.106 53.050 0.008 0.000 0.994 11 N CB -0.636 37.874 38.487 0.039 0.000 1.369 11 N HN 0.868 nan 8.380 nan 0.000 0.479 12 N N 0.652 119.291 118.700 -0.100 0.000 3.364 12 N HA 0.410 5.150 4.740 -0.000 0.000 0.337 12 N C -0.447 174.935 175.510 -0.214 0.000 1.448 12 N CA -0.893 52.054 53.050 -0.172 0.000 0.645 12 N CB 0.342 38.793 38.487 -0.061 0.000 1.938 12 N HN 0.339 nan 8.380 nan 0.000 0.541 13 M N 1.232 120.766 119.600 -0.110 0.000 2.573 13 M HA 0.476 4.956 4.480 -0.000 0.000 0.309 13 M C -1.799 174.483 176.300 -0.030 0.000 1.202 13 M CA -0.305 54.915 55.300 -0.133 0.000 0.975 13 M CB 1.262 33.690 32.600 -0.287 0.000 1.600 13 M HN 0.257 nan 8.290 nan 0.000 0.479 14 L N 3.999 125.124 121.223 -0.163 0.000 2.372 14 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 14 L C -1.610 175.198 176.870 -0.103 0.000 0.989 14 L CA -0.807 54.000 54.840 -0.055 0.000 0.841 14 L CB 0.851 42.832 42.059 -0.130 0.000 1.225 14 L HN 0.655 nan 8.230 nan 0.000 0.414 15 Y N 3.758 124.045 120.300 -0.020 0.000 2.310 15 Y HA 0.446 4.996 4.550 -0.000 0.000 0.326 15 Y C -2.020 174.002 175.900 0.203 0.000 1.151 15 Y CA -2.970 55.154 58.100 0.040 0.000 1.195 15 Y CB 0.448 38.917 38.460 0.016 0.000 1.210 15 Y HN 0.347 nan 8.280 nan 0.000 0.483 16 P HA 0.469 nan 4.420 nan 0.000 0.290 16 P C -0.817 176.592 177.300 0.182 0.000 1.275 16 P CA -0.607 62.722 63.100 0.383 0.000 0.841 16 P CB 2.050 33.997 31.700 0.412 0.000 1.042 17 R N 0.445 121.000 120.500 0.093 0.000 2.817 17 R HA 0.423 4.763 4.340 -0.000 0.000 0.268 17 R C -0.561 175.741 176.300 0.004 0.000 1.027 17 R CA -0.819 55.310 56.100 0.049 0.000 0.928 17 R CB 2.225 32.556 30.300 0.051 0.000 1.228 17 R HN 0.546 nan 8.270 nan 0.000 0.469 18 E N 1.089 121.291 120.200 0.003 0.000 2.179 18 E HA 0.074 4.424 4.350 -0.000 0.000 0.275 18 E C -1.181 175.413 176.600 -0.010 0.000 0.945 18 E CA -0.508 55.885 56.400 -0.011 0.000 0.792 18 E CB 1.465 31.162 29.700 -0.005 0.000 1.125 18 E HN 0.370 nan 8.360 nan 0.000 0.397 19 D N 4.553 124.942 120.400 -0.017 0.000 2.468 19 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 19 D C 0.585 176.880 176.300 -0.009 0.000 1.155 19 D CA 0.052 54.045 54.000 -0.012 0.000 0.924 19 D CB 0.670 41.460 40.800 -0.017 0.000 1.029 19 D HN 0.450 nan 8.370 nan 0.000 0.515 20 K N 2.128 122.525 120.400 -0.005 0.000 2.001 20 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 20 K C 1.636 178.234 176.600 -0.004 0.000 1.050 20 K CA 1.026 57.311 56.287 -0.004 0.000 0.934 20 K CB 0.109 32.607 32.500 -0.002 0.000 0.718 20 K HN 0.451 nan 8.250 nan 0.000 0.443 21 E N 0.446 120.644 120.200 -0.004 0.000 2.204 21 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 21 E C 1.288 177.886 176.600 -0.004 0.000 0.990 21 E CA 0.786 57.184 56.400 -0.004 0.000 0.821 21 E CB 0.180 29.878 29.700 -0.003 0.000 0.750 21 E HN 0.247 nan 8.360 nan 0.000 0.477 22 N N 0.418 119.114 118.700 -0.006 0.000 2.184 22 N HA 0.002 4.741 4.740 -0.000 0.000 0.206 22 N C -0.779 174.726 175.510 -0.009 0.000 1.151 22 N CA 0.055 53.101 53.050 -0.007 0.000 0.878 22 N CB 0.532 39.014 38.487 -0.008 0.000 1.014 22 N HN 0.018 nan 8.380 nan 0.000 0.512 23 N N 1.427 120.121 118.700 -0.010 0.000 2.573 23 N HA -0.188 4.552 4.740 -0.000 0.000 0.275 23 N C -0.909 174.590 175.510 -0.017 0.000 1.208 23 N CA 0.767 53.810 53.050 -0.011 0.000 0.688 23 N CB -0.743 37.740 38.487 -0.007 0.000 0.882 23 N HN 0.563 nan 8.380 nan 0.000 0.548 24 R N -1.762 118.723 120.500 -0.025 0.000 2.774 24 R HA 0.639 4.979 4.340 -0.000 0.000 0.279 24 R C -1.838 174.424 176.300 -0.063 0.000 1.022 24 R CA -1.174 54.903 56.100 -0.040 0.000 0.855 24 R CB 0.704 30.982 30.300 -0.037 0.000 1.279 24 R HN 0.032 nan 8.270 nan 0.000 0.485 25 L N 1.447 122.608 121.223 -0.103 0.000 2.309 25 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 25 L C -1.420 175.297 176.870 -0.254 0.000 1.036 25 L CA -0.549 54.182 54.840 -0.182 0.000 0.806 25 L CB 1.523 43.438 42.059 -0.240 0.000 1.220 25 L HN 0.635 nan 8.230 nan 0.000 0.429 26 L N 5.254 126.323 121.223 -0.255 0.000 2.436 26 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 26 L C -0.675 176.098 176.870 -0.161 0.000 0.974 26 L CA -0.397 54.325 54.840 -0.197 0.000 0.826 26 L CB 1.800 43.835 42.059 -0.040 0.000 1.291 26 L HN 0.517 nan 8.230 nan 0.000 0.406 27 F N 1.287 121.293 119.950 0.094 0.000 2.291 27 F HA 0.539 5.066 4.527 -0.000 0.000 0.305 27 F C 0.696 176.561 175.800 0.109 0.000 1.171 27 F CA -0.109 57.946 58.000 0.090 0.000 1.090 27 F CB 1.210 40.252 39.000 0.070 0.000 1.436 27 F HN 0.607 nan 8.300 nan 0.000 0.509 28 E N -1.486 118.908 120.200 0.323 0.000 2.238 28 E HA 0.388 4.738 4.350 -0.000 0.000 0.252 28 E C -2.006 174.680 176.600 0.143 0.000 1.317 28 E CA -1.119 55.406 56.400 0.209 0.000 0.921 28 E CB 1.468 31.272 29.700 0.174 0.000 1.626 28 E HN 0.606 nan 8.360 nan 0.000 0.488 29 C N -0.181 119.177 119.300 0.097 0.000 2.802 29 C HA 0.691 5.151 4.460 -0.000 0.000 0.307 29 C C -0.335 174.639 174.990 -0.026 0.000 1.222 29 C CA -0.454 58.598 59.018 0.056 0.000 1.580 29 C CB 1.322 29.085 27.740 0.038 0.000 2.119 29 C HN 0.783 nan 8.230 nan 0.000 0.479 30 R N 2.308 122.744 120.500 -0.107 0.000 2.652 30 R HA 0.220 4.560 4.340 -0.000 0.000 0.372 30 R C 0.559 176.802 176.300 -0.095 0.000 1.104 30 R CA 0.060 56.051 56.100 -0.182 0.000 1.072 30 R CB 0.607 30.646 30.300 -0.436 0.000 1.367 30 R HN 0.867 nan 8.270 nan 0.000 0.577 31 T N -1.415 113.118 114.554 -0.036 0.000 3.125 31 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 31 T C 1.334 176.036 174.700 0.004 0.000 0.981 31 T CA 0.230 62.321 62.100 -0.015 0.000 1.069 31 T CB 0.040 68.906 68.868 -0.004 0.000 1.091 31 T HN 0.417 nan 8.240 nan 0.000 0.460 32 C N 0.440 119.755 119.300 0.026 0.000 2.496 32 C HA 0.813 5.273 4.460 -0.000 0.000 0.148 32 C C 1.585 176.609 174.990 0.057 0.000 2.859 32 C CA -0.208 58.839 59.018 0.049 0.000 1.950 32 C CB 0.551 28.342 27.740 0.085 0.000 2.862 32 C HN 0.258 nan 8.230 nan 0.000 0.345 33 S N -1.844 113.913 115.700 0.095 0.000 2.820 33 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 33 S C -0.088 174.609 174.600 0.161 0.000 1.043 33 S CA -0.405 57.850 58.200 0.093 0.000 1.245 33 S CB -0.503 62.730 63.200 0.055 0.000 1.187 33 S HN 0.707 nan 8.310 nan 0.000 0.673 34 Y N 2.532 122.855 120.300 0.038 0.000 3.012 34 Y HA 0.098 4.648 4.550 -0.000 0.000 0.348 34 Y C -0.620 175.318 175.900 0.063 0.000 1.280 34 Y CA 0.549 58.680 58.100 0.052 0.000 1.492 34 Y CB 0.399 38.898 38.460 0.065 0.000 1.315 34 Y HN -0.013 nan 8.280 nan 0.000 0.651 35 V N 5.201 125.503 119.914 0.646 0.000 2.775 35 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 35 V C -1.197 175.131 176.094 0.389 0.000 1.226 35 V CA -0.811 61.764 62.300 0.458 0.000 0.934 35 V CB 1.737 33.669 31.823 0.181 0.000 1.056 35 V HN 0.772 nan 8.190 nan 0.000 0.436 36 E N 3.541 124.035 120.200 0.491 0.000 2.277 36 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 36 E C -0.400 176.305 176.600 0.175 0.000 0.901 36 E CA -0.913 55.697 56.400 0.351 0.000 0.782 36 E CB 2.448 32.458 29.700 0.516 0.000 1.228 36 E HN 0.765 nan 8.360 nan 0.000 0.424 37 E N 1.741 121.997 120.200 0.093 0.000 2.422 37 E HA 0.218 4.568 4.350 -0.000 0.000 0.260 37 E C -0.344 176.236 176.600 -0.033 0.000 1.108 37 E CA -0.545 55.859 56.400 0.006 0.000 0.943 37 E CB 0.584 30.291 29.700 0.012 0.000 0.961 37 E HN 0.595 nan 8.360 nan 0.000 0.443 38 A N 2.478 125.205 122.820 -0.155 0.000 2.548 38 A HA 0.204 4.524 4.320 -0.000 0.000 0.247 38 A C 1.167 178.745 177.584 -0.010 0.000 1.067 38 A CA 0.381 52.279 52.037 -0.231 0.000 0.757 38 A CB 0.219 19.078 19.000 -0.235 0.000 0.996 38 A HN 0.808 nan 8.150 nan 0.000 0.504 39 G N 1.113 109.994 108.800 0.135 0.000 2.394 39 G HA2 0.251 4.211 3.960 -0.000 0.000 0.214 39 G HA3 0.251 4.211 3.960 -0.000 0.000 0.214 39 G C 0.772 175.731 174.900 0.099 0.000 1.176 39 G CA 1.301 46.492 45.100 0.152 0.000 0.786 39 G HN 1.549 nan 8.290 nan 0.000 0.533 40 S N -0.921 114.847 115.700 0.114 0.000 2.596 40 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 40 S C -2.305 172.340 174.600 0.074 0.000 1.155 40 S CA -0.537 57.710 58.200 0.079 0.000 0.827 40 S CB 1.945 65.195 63.200 0.083 0.000 1.130 40 S HN -0.043 nan 8.310 nan 0.000 0.467 41 P HA 0.154 nan 4.420 nan 0.000 0.242 41 P C 0.206 177.554 177.300 0.079 0.000 1.197 41 P CA 0.092 63.219 63.100 0.045 0.000 0.765 41 P CB -0.178 31.539 31.700 0.029 0.000 0.936 42 L N 1.076 122.360 121.223 0.101 0.000 2.312 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.287 42 L C 1.069 178.043 176.870 0.175 0.000 1.091 42 L CA 0.084 54.993 54.840 0.114 0.000 0.846 42 L CB 0.356 42.466 42.059 0.085 0.000 1.219 42 L HN -0.317 nan 8.230 nan 0.000 0.439 43 V N 5.346 125.377 119.914 0.195 0.000 2.599 43 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 43 V C 0.052 176.315 176.094 0.282 0.000 1.046 43 V CA 0.576 63.029 62.300 0.256 0.000 1.065 43 V CB -0.749 31.216 31.823 0.236 0.000 0.703 43 V HN 0.749 nan 8.190 nan 0.000 0.464 44 Y N 0.384 120.738 120.300 0.090 0.000 2.544 44 Y HA 0.696 5.246 4.550 -0.000 0.000 0.342 44 Y C -0.598 175.348 175.900 0.076 0.000 1.062 44 Y CA -1.643 56.503 58.100 0.078 0.000 1.023 44 Y CB 1.503 39.999 38.460 0.060 0.000 1.308 44 Y HN 0.059 nan 8.280 nan 0.000 0.457 45 R N 3.178 123.297 120.500 -0.635 0.000 2.651 45 R HA 0.322 4.662 4.340 -0.000 0.000 0.278 45 R C -1.063 174.772 176.300 -0.775 0.000 1.010 45 R CA -0.422 55.353 56.100 -0.541 0.000 0.896 45 R CB 1.230 31.404 30.300 -0.211 0.000 1.211 45 R HN 0.954 nan 8.270 nan 0.000 0.456 46 H N 2.107 120.822 119.070 -0.593 0.000 2.393 46 H HA 0.284 4.840 4.556 -0.000 0.000 0.307 46 H C -0.788 174.444 175.328 -0.160 0.000 1.038 46 H CA 1.363 57.202 56.048 -0.349 0.000 1.351 46 H CB 0.403 30.075 29.762 -0.150 0.000 1.464 46 H HN 0.754 nan 8.280 nan 0.000 0.575 47 E N -0.240 119.859 120.200 -0.169 0.000 6.621 47 E HA -0.178 4.172 4.350 -0.000 0.000 0.289 47 E C -0.058 176.375 176.600 -0.279 0.000 1.257 47 E CA 0.401 56.694 56.400 -0.180 0.000 1.311 47 E CB -0.644 28.967 29.700 -0.149 0.000 0.936 47 E HN 0.522 nan 8.360 nan 0.000 0.298 48 L N 4.220 125.340 121.223 -0.172 0.000 2.185 48 L HA 0.225 4.565 4.340 -0.000 0.000 0.198 48 L C 1.386 178.200 176.870 -0.094 0.000 1.079 48 L CA 0.417 55.169 54.840 -0.147 0.000 0.780 48 L CB 0.103 42.135 42.059 -0.046 0.000 0.955 48 L HN 0.517 nan 8.230 nan 0.000 0.462 49 I N 1.015 121.550 120.570 -0.058 0.000 2.260 49 I HA 0.053 4.223 4.170 -0.000 0.000 0.297 49 I C -0.092 175.999 176.117 -0.044 0.000 1.143 49 I CA -0.163 61.113 61.300 -0.039 0.000 1.271 49 I CB 0.467 38.456 38.000 -0.019 0.000 1.461 49 I HN 0.140 nan 8.210 nan 0.000 0.530 50 T N 4.496 119.018 114.554 -0.053 0.000 2.868 50 T HA 0.151 4.501 4.350 -0.000 0.000 0.292 50 T C 0.770 175.454 174.700 -0.026 0.000 1.028 50 T CA -0.119 61.950 62.100 -0.050 0.000 1.059 50 T CB 0.981 69.811 68.868 -0.064 0.000 0.991 50 T HN 0.502 nan 8.240 nan 0.000 0.531 51 N N -0.139 118.550 118.700 -0.017 0.000 2.082 51 N HA 0.203 4.943 4.740 -0.000 0.000 0.228 51 N C -0.180 175.335 175.510 0.009 0.000 1.341 51 N CA -0.214 52.842 53.050 0.010 0.000 0.873 51 N CB 0.351 38.853 38.487 0.024 0.000 1.137 51 N HN 0.688 nan 8.380 nan 0.000 0.505 52 I N -1.881 118.679 120.570 -0.017 0.000 2.325 52 I HA 0.698 4.868 4.170 -0.000 0.000 0.291 52 I C 0.905 176.996 176.117 -0.044 0.000 1.019 52 I CA -0.106 61.180 61.300 -0.023 0.000 1.302 52 I CB 0.700 38.681 38.000 -0.032 0.000 1.401 52 I HN 0.117 nan 8.210 nan 0.000 0.485 53 G N 3.756 112.525 108.800 -0.051 0.000 2.260 53 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.179 53 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.179 53 G C 0.565 175.375 174.900 -0.150 0.000 1.002 53 G CA 0.095 45.138 45.100 -0.095 0.000 0.677 53 G HN 0.706 nan 8.290 nan 0.000 0.486 54 E N 0.030 120.166 120.200 -0.107 0.000 2.209 54 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 54 E C 0.598 176.973 176.600 -0.376 0.000 0.993 54 E CA 1.404 57.680 56.400 -0.207 0.000 0.819 54 E CB -0.021 29.745 29.700 0.109 0.000 0.745 54 E HN 0.370 nan 8.360 nan 0.000 0.477 55 T N 0.519 114.994 114.554 -0.132 0.000 3.734 55 T HA 0.392 4.742 4.350 -0.000 0.000 0.238 55 T C -0.521 174.139 174.700 -0.067 0.000 1.205 55 T CA -0.348 61.711 62.100 -0.068 0.000 1.606 55 T CB 0.868 69.869 68.868 0.221 0.000 0.832 55 T HN 0.134 nan 8.240 nan 0.000 0.655 56 A N 0.796 123.516 122.820 -0.166 0.000 2.386 56 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 56 A C 1.203 178.734 177.584 -0.088 0.000 1.082 56 A CA 0.232 52.200 52.037 -0.116 0.000 0.789 56 A CB -0.426 18.488 19.000 -0.144 0.000 1.025 56 A HN 1.135 nan 8.150 nan 0.000 0.490 57 G N -0.324 108.449 108.800 -0.045 0.000 2.580 57 G HA2 0.056 4.016 3.960 -0.000 0.000 0.289 57 G HA3 0.056 4.016 3.960 -0.000 0.000 0.289 57 G C -0.100 174.811 174.900 0.019 0.000 0.118 57 G CA 0.367 45.458 45.100 -0.016 0.000 1.158 57 G HN 1.554 nan 8.290 nan 0.000 0.544 58 V N 4.868 124.816 119.914 0.056 0.000 2.666 58 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 58 V C 0.952 177.094 176.094 0.081 0.000 1.156 58 V CA -0.506 61.858 62.300 0.107 0.000 1.274 58 V CB 0.579 32.494 31.823 0.154 0.000 1.536 58 V HN 0.740 nan 8.190 nan 0.000 0.640 59 V N 0.887 120.835 119.914 0.057 0.000 3.098 59 V HA -0.171 3.949 4.120 -0.000 0.000 0.298 59 V C 1.804 177.930 176.094 0.053 0.000 1.200 59 V CA 0.519 62.846 62.300 0.046 0.000 1.321 59 V CB 0.257 32.100 31.823 0.034 0.000 0.947 59 V HN 0.830 nan 8.190 nan 0.000 0.513 60 Q N 1.209 121.037 119.800 0.046 0.000 2.561 60 Q HA -0.125 4.215 4.340 -0.000 0.000 0.217 60 Q C 1.082 177.108 176.000 0.043 0.000 0.980 60 Q CA 1.468 57.299 55.803 0.047 0.000 0.927 60 Q CB -0.078 28.684 28.738 0.039 0.000 0.980 60 Q HN 0.848 nan 8.270 nan 0.000 0.525 61 D N -0.509 119.916 120.400 0.041 0.000 2.379 61 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 61 D C 1.229 177.554 176.300 0.042 0.000 1.065 61 D CA -0.030 53.992 54.000 0.036 0.000 0.848 61 D CB 0.127 40.944 40.800 0.029 0.000 0.949 61 D HN 0.376 nan 8.370 nan 0.000 0.509 62 I N 1.304 121.907 120.570 0.055 0.000 3.102 62 I HA -0.141 4.029 4.170 -0.000 0.000 0.278 62 I C 1.625 177.775 176.117 0.054 0.000 1.316 62 I CA 0.775 62.114 61.300 0.066 0.000 1.425 62 I CB 0.105 38.166 38.000 0.101 0.000 1.073 62 I HN -0.089 nan 8.210 nan 0.000 0.503 63 G N -0.528 108.300 108.800 0.048 0.000 2.796 63 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.210 63 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.210 63 G C 1.407 176.329 174.900 0.037 0.000 1.146 63 G CA 0.520 45.647 45.100 0.045 0.000 0.779 63 G HN 0.522 nan 8.290 nan 0.000 0.535 64 S N -0.087 115.632 115.700 0.033 0.000 2.593 64 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 64 S C 0.414 175.027 174.600 0.022 0.000 0.966 64 S CA -0.176 58.040 58.200 0.026 0.000 0.914 64 S CB 0.172 63.386 63.200 0.023 0.000 0.776 64 S HN 0.240 nan 8.310 nan 0.000 0.523 65 D N 3.189 123.604 120.400 0.024 0.000 2.347 65 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 65 D C -1.243 175.065 176.300 0.013 0.000 1.149 65 D CA -1.820 52.191 54.000 0.018 0.000 0.850 65 D CB 1.814 42.627 40.800 0.022 0.000 1.061 65 D HN 0.094 nan 8.370 nan 0.000 0.487 66 P HA -0.152 nan 4.420 nan 0.000 0.218 66 P C 1.284 178.582 177.300 -0.003 0.000 1.149 66 P CA 1.126 64.230 63.100 0.006 0.000 0.817 66 P CB -0.132 31.571 31.700 0.005 0.000 0.785 67 T N -2.661 111.887 114.554 -0.009 0.000 3.025 67 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 67 T C 1.037 175.713 174.700 -0.040 0.000 1.126 67 T CA 0.410 62.496 62.100 -0.023 0.000 1.105 67 T CB -0.887 67.967 68.868 -0.024 0.000 0.884 67 T HN -0.010 nan 8.240 nan 0.000 0.522 68 L N 2.285 123.489 121.223 -0.033 0.000 2.421 68 L HA 0.470 4.810 4.340 -0.000 0.000 0.263 68 L C -1.884 174.943 176.870 -0.072 0.000 1.122 68 L CA -2.557 52.243 54.840 -0.067 0.000 0.804 68 L CB 0.741 42.779 42.059 -0.034 0.000 1.150 68 L HN 0.054 nan 8.230 nan 0.000 0.457 69 P HA 0.344 nan 4.420 nan 0.000 0.284 69 P C -1.471 175.981 177.300 0.254 0.000 1.258 69 P CA -0.728 62.333 63.100 -0.065 0.000 0.824 69 P CB 1.363 32.793 31.700 -0.449 0.000 1.038 70 R N 0.872 121.563 120.500 0.318 0.000 2.637 70 R HA 0.605 4.945 4.340 -0.000 0.000 0.291 70 R C 0.076 176.513 176.300 0.227 0.000 0.963 70 R CA -0.629 55.634 56.100 0.273 0.000 0.901 70 R CB 1.703 32.089 30.300 0.144 0.000 1.160 70 R HN 0.661 nan 8.270 nan 0.000 0.457 71 S N -0.732 115.028 115.700 0.100 0.000 2.599 71 S HA 0.307 4.777 4.470 -0.000 0.000 0.294 71 S C 0.077 174.700 174.600 0.038 0.000 1.094 71 S CA -0.840 57.356 58.200 -0.007 0.000 0.931 71 S CB 2.063 65.155 63.200 -0.179 0.000 1.093 71 S HN 0.628 nan 8.310 nan 0.000 0.488 72 D N 0.050 120.462 120.400 0.021 0.000 2.427 72 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 72 D C 0.296 176.604 176.300 0.014 0.000 1.157 72 D CA -0.455 53.560 54.000 0.025 0.000 0.828 72 D CB 0.063 40.875 40.800 0.020 0.000 0.974 72 D HN 0.397 nan 8.370 nan 0.000 0.498 73 R N 0.854 121.359 120.500 0.008 0.000 2.652 73 R HA 0.330 4.670 4.340 -0.000 0.000 0.272 73 R C 0.493 176.793 176.300 -0.001 0.000 1.162 73 R CA -0.401 55.693 56.100 -0.010 0.000 1.199 73 R CB 0.500 30.764 30.300 -0.059 0.000 1.166 73 R HN 0.275 nan 8.270 nan 0.000 0.597 74 E N -0.012 120.155 120.200 -0.054 0.000 2.187 74 E HA 0.295 4.645 4.350 -0.000 0.000 0.268 74 E C -0.430 175.926 176.600 -0.406 0.000 0.896 74 E CA -1.019 55.309 56.400 -0.119 0.000 0.766 74 E CB 1.092 30.799 29.700 0.012 0.000 1.142 74 E HN 0.603 nan 8.360 nan 0.000 0.408 75 C N 1.956 120.876 119.300 -0.634 0.000 2.745 75 C HA 0.146 4.606 4.460 -0.000 0.000 0.387 75 C C -1.112 173.413 174.990 -0.775 0.000 1.312 75 C CA -1.079 57.255 59.018 -1.139 0.000 2.204 75 C CB -0.227 27.061 27.740 -0.752 0.000 2.686 75 C HN 0.712 nan 8.230 nan 0.000 0.705 76 P HA -0.057 nan 4.420 nan 0.000 0.220 76 P C 0.944 177.935 177.300 -0.514 0.000 1.148 76 P CA 1.765 64.598 63.100 -0.445 0.000 0.803 76 P CB 0.097 31.643 31.700 -0.257 0.000 0.782 77 K N -1.757 118.327 120.400 -0.527 0.000 2.537 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.216 77 K C 2.050 178.408 176.600 -0.403 0.000 1.349 77 K CA 0.714 56.732 56.287 -0.447 0.000 0.841 77 K CB -1.156 31.144 32.500 -0.334 0.000 1.659 77 K HN 0.057 nan 8.250 nan 0.000 0.435 78 c N 2.611 121.040 118.600 -0.285 0.000 2.389 78 c HA -0.153 4.417 4.570 -0.000 0.000 0.294 78 c C 1.026 175.068 174.090 -0.080 0.000 1.318 78 c CA 0.780 57.019 56.329 -0.150 0.000 1.822 78 c CB -1.662 40.781 42.510 -0.112 0.000 1.938 78 c HN 0.557 nan 8.230 nan 0.000 0.531 79 H N 0.499 119.479 119.070 -0.150 0.000 3.012 79 H HA -0.159 4.396 4.556 -0.000 0.000 0.292 79 H C 0.969 176.239 175.328 -0.097 0.000 1.074 79 H CA 1.345 57.315 56.048 -0.131 0.000 1.187 79 H CB -1.650 28.052 29.762 -0.099 0.000 1.329 79 H HN 0.718 nan 8.280 nan 0.000 0.343 80 S N -0.414 115.288 115.700 0.005 0.000 2.617 80 S HA 0.352 4.822 4.470 -0.000 0.000 0.259 80 S C 1.330 175.937 174.600 0.013 0.000 1.301 80 S CA -0.439 57.769 58.200 0.013 0.000 0.984 80 S CB 1.140 64.348 63.200 0.013 0.000 0.954 80 S HN 0.340 nan 8.310 nan 0.000 0.572 81 R N 0.639 121.155 120.500 0.027 0.000 2.816 81 R HA 0.257 4.597 4.340 -0.000 0.000 0.382 81 R C -0.807 175.524 176.300 0.053 0.000 1.140 81 R CA 0.025 56.145 56.100 0.034 0.000 1.050 81 R CB 0.421 30.735 30.300 0.023 0.000 1.396 81 R HN 0.552 nan 8.270 nan 0.000 0.583 82 E N 1.312 121.554 120.200 0.071 0.000 2.460 82 E HA 0.258 4.608 4.350 -0.000 0.000 0.249 82 E C -1.067 175.610 176.600 0.128 0.000 0.962 82 E CA -0.545 55.907 56.400 0.086 0.000 0.787 82 E CB 1.236 30.976 29.700 0.067 0.000 1.341 82 E HN 0.173 nan 8.360 nan 0.000 0.407 83 N N 1.468 120.261 118.700 0.155 0.000 2.272 83 N HA 0.388 5.128 4.740 -0.000 0.000 0.305 83 N C -1.343 174.281 175.510 0.190 0.000 1.103 83 N CA -0.607 52.571 53.050 0.212 0.000 0.791 83 N CB 2.877 41.549 38.487 0.308 0.000 1.356 83 N HN 0.165 nan 8.380 nan 0.000 0.486 84 V N 3.565 123.574 119.914 0.159 0.000 2.439 84 V HA 0.465 4.585 4.120 -0.000 0.000 0.277 84 V C -0.919 175.159 176.094 -0.027 0.000 1.008 84 V CA -0.686 61.695 62.300 0.135 0.000 0.846 84 V CB -0.449 31.403 31.823 0.049 0.000 1.031 84 V HN 0.613 nan 8.190 nan 0.000 0.441 85 F N 6.059 125.741 119.950 -0.446 0.000 2.410 85 F HA 0.984 5.511 4.527 -0.000 0.000 0.324 85 F C -0.318 175.170 175.800 -0.519 0.000 1.093 85 F CA -0.733 56.806 58.000 -0.768 0.000 1.028 85 F CB 1.048 39.407 39.000 -1.069 0.000 1.309 85 F HN 0.477 nan 8.300 nan 0.000 0.499 86 F N -1.826 117.992 119.950 -0.220 0.000 3.630 86 F HA 0.589 5.116 4.527 -0.000 0.000 0.329 86 F C -1.585 174.089 175.800 -0.211 0.000 1.149 86 F CA -1.845 55.981 58.000 -0.289 0.000 0.876 86 F CB 0.483 39.345 39.000 -0.230 0.000 1.619 86 F HN 0.534 nan 8.300 nan 0.000 0.515 87 Q N -0.326 119.547 119.800 0.123 0.000 2.496 87 Q HA 0.514 4.854 4.340 -0.000 0.000 0.286 87 Q C -0.911 174.864 176.000 -0.374 0.000 1.103 87 Q CA -1.383 54.382 55.803 -0.064 0.000 0.813 87 Q CB 2.335 31.032 28.738 -0.069 0.000 1.444 87 Q HN 0.763 nan 8.270 nan 0.000 0.443 88 S N 1.037 116.497 115.700 -0.400 0.000 2.673 88 S HA -0.088 4.382 4.470 -0.000 0.000 0.308 88 S C 0.692 175.055 174.600 -0.395 0.000 1.246 88 S CA 0.115 58.014 58.200 -0.501 0.000 1.077 88 S CB 0.285 63.340 63.200 -0.241 0.000 0.814 88 S HN 0.435 nan 8.310 nan 0.000 0.503 89 Q N 2.860 122.378 119.800 -0.470 0.000 2.515 89 Q HA -0.004 4.336 4.340 -0.000 0.000 0.212 89 Q C 0.586 176.445 176.000 -0.234 0.000 0.970 89 Q CA 0.432 56.016 55.803 -0.364 0.000 0.941 89 Q CB -0.106 28.389 28.738 -0.406 0.000 0.998 89 Q HN 0.761 nan 8.270 nan 0.000 0.518 90 Q N 1.792 121.471 119.800 -0.202 0.000 2.381 90 Q HA 0.033 4.373 4.340 -0.000 0.000 0.243 90 Q C -0.412 175.519 176.000 -0.114 0.000 1.154 90 Q CA -0.301 55.422 55.803 -0.134 0.000 0.899 90 Q CB 0.408 29.084 28.738 -0.104 0.000 1.396 90 Q HN -0.085 nan 8.270 nan 0.000 0.485 91 R N 3.564 124.001 120.500 -0.104 0.000 4.045 91 R HA 0.054 4.394 4.340 -0.000 0.000 0.174 91 R C -0.128 176.134 176.300 -0.064 0.000 1.805 91 R CA 0.300 56.348 56.100 -0.086 0.000 1.368 91 R CB -0.913 29.339 30.300 -0.080 0.000 1.362 91 R HN 0.489 nan 8.270 nan 0.000 0.777 92 R N 0.266 120.730 120.500 -0.059 0.000 2.828 92 R HA 0.240 4.580 4.340 -0.000 0.000 0.264 92 R C 0.743 177.022 176.300 -0.035 0.000 1.022 92 R CA -0.634 55.440 56.100 -0.043 0.000 1.021 92 R CB 1.391 31.667 30.300 -0.039 0.000 1.163 92 R HN 0.102 nan 8.270 nan 0.000 0.494 93 K N 0.670 121.054 120.400 -0.026 0.000 1.995 93 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 93 K C 1.090 177.680 176.600 -0.015 0.000 1.041 93 K CA 1.617 57.892 56.287 -0.020 0.000 0.942 93 K CB -0.046 32.445 32.500 -0.015 0.000 0.731 93 K HN 0.694 nan 8.250 nan 0.000 0.439 94 D N 1.247 121.640 120.400 -0.012 0.000 2.354 94 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 94 D C 0.189 176.487 176.300 -0.003 0.000 0.970 94 D CA 0.640 54.637 54.000 -0.005 0.000 0.905 94 D CB -0.686 40.112 40.800 -0.004 0.000 0.903 94 D HN 0.019 nan 8.370 nan 0.000 0.508 95 T N 1.406 115.955 114.554 -0.009 0.000 2.906 95 T HA 0.114 4.464 4.350 -0.000 0.000 0.329 95 T C 0.843 175.549 174.700 0.009 0.000 1.091 95 T CA 0.150 62.248 62.100 -0.004 0.000 1.127 95 T CB 0.982 69.836 68.868 -0.024 0.000 1.035 95 T HN 0.322 nan 8.240 nan 0.000 0.547 96 S N 1.786 117.504 115.700 0.029 0.000 2.681 96 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 96 S C 0.366 174.999 174.600 0.055 0.000 1.209 96 S CA -0.991 57.236 58.200 0.045 0.000 0.988 96 S CB 0.663 63.901 63.200 0.063 0.000 1.006 96 S HN 0.648 nan 8.310 nan 0.000 0.558 97 M N 1.536 121.175 119.600 0.064 0.000 2.972 97 M HA 0.268 4.748 4.480 -0.000 0.000 0.323 97 M C -1.121 175.247 176.300 0.113 0.000 1.213 97 M CA -0.308 55.035 55.300 0.072 0.000 0.935 97 M CB 0.379 33.009 32.600 0.050 0.000 1.289 97 M HN 0.402 nan 8.290 nan 0.000 0.525 98 V N 1.056 121.070 119.914 0.166 0.000 2.743 98 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 98 V C 0.235 176.515 176.094 0.310 0.000 1.057 98 V CA -0.857 61.564 62.300 0.201 0.000 1.006 98 V CB 1.350 33.275 31.823 0.171 0.000 1.024 98 V HN 0.367 nan 8.190 nan 0.000 0.473 99 L N 2.331 123.705 121.223 0.252 0.000 2.325 99 L HA 0.574 4.913 4.340 -0.000 0.000 0.279 99 L C -1.047 175.972 176.870 0.248 0.000 1.054 99 L CA -0.275 54.676 54.840 0.185 0.000 0.804 99 L CB 0.756 42.697 42.059 -0.198 0.000 1.200 99 L HN 0.400 nan 8.230 nan 0.000 0.436 100 F N 2.055 121.908 119.950 -0.161 0.000 2.375 100 F HA 0.537 5.064 4.527 -0.000 0.000 0.361 100 F C -0.093 175.434 175.800 -0.455 0.000 1.117 100 F CA -0.841 57.109 58.000 -0.084 0.000 1.037 100 F CB 0.889 40.023 39.000 0.223 0.000 1.192 100 F HN 0.140 nan 8.300 nan 0.000 0.452 101 F N 1.709 121.378 119.950 -0.468 0.000 2.411 101 F HA 0.785 5.312 4.527 -0.000 0.000 0.324 101 F C -0.014 175.609 175.800 -0.294 0.000 1.086 101 F CA -1.556 56.107 58.000 -0.562 0.000 1.028 101 F CB 0.869 39.213 39.000 -1.093 0.000 1.284 101 F HN -0.021 nan 8.300 nan 0.000 0.501 102 V N 0.579 120.564 119.914 0.118 0.000 2.733 102 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 102 V C -0.924 175.325 176.094 0.259 0.000 1.084 102 V CA -1.154 61.256 62.300 0.183 0.000 0.905 102 V CB 1.890 33.745 31.823 0.053 0.000 1.010 102 V HN 0.992 nan 8.190 nan 0.000 0.424 103 c N 5.796 124.557 118.600 0.269 0.000 2.576 103 c HA 0.342 4.912 4.570 -0.000 0.000 0.401 103 c C 1.801 175.963 174.090 0.120 0.000 1.314 103 c CA -0.272 56.164 56.329 0.179 0.000 1.855 103 c CB -0.962 41.616 42.510 0.112 0.000 2.537 103 c HN 0.902 nan 8.230 nan 0.000 0.578 104 L N 4.396 125.679 121.223 0.099 0.000 2.478 104 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 104 L C 1.407 178.312 176.870 0.057 0.000 1.140 104 L CA 0.789 55.673 54.840 0.074 0.000 0.842 104 L CB -0.418 41.681 42.059 0.067 0.000 0.953 104 L HN 0.715 nan 8.230 nan 0.000 0.452 105 S N -0.859 114.872 115.700 0.052 0.000 2.384 105 S HA 0.256 4.726 4.470 -0.000 0.000 0.227 105 S C 0.364 174.980 174.600 0.028 0.000 1.257 105 S CA -0.113 58.108 58.200 0.035 0.000 1.249 105 S CB 0.447 63.662 63.200 0.025 0.000 1.018 105 S HN 0.603 nan 8.310 nan 0.000 0.478 106 C N -1.816 117.510 119.300 0.042 0.000 5.972 106 C HA 0.205 4.665 4.460 -0.000 0.000 0.265 106 C C 0.387 175.421 174.990 0.073 0.000 0.598 106 C CA 0.395 59.437 59.018 0.040 0.000 2.364 106 C CB -0.730 27.019 27.740 0.015 0.000 1.677 106 C HN 0.559 nan 8.230 nan 0.000 0.322 107 S N 1.068 116.830 115.700 0.103 0.000 3.807 107 S HA -0.087 4.383 4.470 -0.000 0.000 0.304 107 S C -0.450 174.254 174.600 0.174 0.000 1.152 107 S CA 1.050 59.322 58.200 0.121 0.000 0.852 107 S CB -2.117 61.138 63.200 0.092 0.000 0.924 107 S HN 1.259 nan 8.310 nan 0.000 0.545 108 H N 0.506 119.629 119.070 0.088 0.000 2.496 108 H HA 0.690 5.246 4.556 -0.000 0.000 0.342 108 H C 0.230 175.683 175.328 0.209 0.000 1.170 108 H CA -0.437 55.674 56.048 0.105 0.000 1.274 108 H CB 0.551 30.335 29.762 0.037 0.000 1.538 108 H HN 0.347 nan 8.280 nan 0.000 0.542 109 I N 6.346 126.630 120.570 -0.478 0.000 2.523 109 I HA 0.147 4.317 4.170 -0.000 0.000 0.281 109 I C -0.676 175.347 176.117 -0.157 0.000 1.126 109 I CA -0.412 60.790 61.300 -0.162 0.000 1.187 109 I CB -0.463 37.506 38.000 -0.052 0.000 1.478 109 I HN 0.336 nan 8.210 nan 0.000 0.522 110 F N 1.845 121.678 119.950 -0.194 0.000 2.385 110 F HA 0.723 5.250 4.527 -0.000 0.000 0.336 110 F C 0.302 176.080 175.800 -0.037 0.000 1.100 110 F CA -0.515 57.410 58.000 -0.126 0.000 1.116 110 F CB 0.696 39.649 39.000 -0.079 0.000 1.166 110 F HN 0.009 nan 8.300 nan 0.000 0.511 111 T N 0.783 115.257 114.554 -0.134 0.000 2.923 111 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 111 T C 0.311 174.960 174.700 -0.085 0.000 0.995 111 T CA -0.664 61.323 62.100 -0.188 0.000 0.985 111 T CB 1.583 70.207 68.868 -0.408 0.000 1.114 111 T HN 0.721 nan 8.240 nan 0.000 0.548 112 S N 0.129 115.877 115.700 0.079 0.000 2.574 112 S HA 0.098 4.568 4.470 -0.000 0.000 0.242 112 S C -0.127 174.493 174.600 0.034 0.000 0.982 112 S CA -0.489 57.751 58.200 0.067 0.000 0.977 112 S CB -0.459 62.894 63.200 0.254 0.000 0.814 112 S HN 0.485 nan 8.310 nan 0.000 0.464 113 D N 2.775 123.167 120.400 -0.014 0.000 2.426 113 D HA -0.001 4.639 4.640 -0.000 0.000 0.271 113 D C 1.044 177.342 176.300 -0.003 0.000 1.376 113 D CA 0.374 54.367 54.000 -0.012 0.000 1.149 113 D CB 0.441 41.214 40.800 -0.046 0.000 1.118 113 D HN 0.573 nan 8.370 nan 0.000 0.529 114 Q N 0.864 120.671 119.800 0.011 0.000 2.439 114 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 114 Q C 1.402 177.405 176.000 0.005 0.000 0.978 114 Q CA 0.856 56.664 55.803 0.007 0.000 0.897 114 Q CB 0.267 29.014 28.738 0.015 0.000 0.956 114 Q HN 0.330 nan 8.270 nan 0.000 0.483 115 K N 0.063 120.467 120.400 0.006 0.000 2.314 115 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 115 K C 0.144 176.745 176.600 0.000 0.000 1.045 115 K CA 0.161 56.450 56.287 0.005 0.000 0.988 115 K CB 0.418 32.923 32.500 0.008 0.000 0.783 115 K HN 0.122 nan 8.250 nan 0.000 0.484 116 N N 1.511 120.208 118.700 -0.004 0.000 2.776 116 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 116 N C -0.776 174.730 175.510 -0.006 0.000 1.111 116 N CA 0.969 54.015 53.050 -0.007 0.000 0.711 116 N CB -1.125 37.359 38.487 -0.006 0.000 1.065 116 N HN 0.302 nan 8.380 nan 0.000 0.556 117 K N 0.000 120.397 120.400 -0.005 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 117 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 117 K CB 0.000 32.503 32.500 0.005 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543