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 3gtp_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 0.000 174.762 174.700 0.103 0.000 1.109 2 T CA 0.000 62.142 62.100 0.070 0.000 1.349 2 T CB 0.000 68.911 68.868 0.071 0.000 0.612 3 T N 3.623 118.249 114.554 0.120 0.000 2.713 3 T HA -0.132 4.218 4.350 0.000 0.000 0.482 3 T C -0.300 174.437 174.700 0.062 0.000 0.789 3 T CA 0.896 63.043 62.100 0.078 0.000 2.526 3 T CB -1.769 67.110 68.868 0.019 0.000 1.658 3 T HN 0.593 nan 8.240 nan 0.000 0.523 4 F N -0.407 119.420 119.950 -0.204 0.000 2.411 4 F HA 0.883 5.410 4.527 0.000 0.000 0.324 4 F C 0.347 175.859 175.800 -0.479 0.000 1.086 4 F CA -1.940 55.843 58.000 -0.361 0.000 1.028 4 F CB 0.955 39.710 39.000 -0.407 0.000 1.284 4 F HN 0.211 nan 8.300 nan 0.000 0.501 5 R N 0.929 120.925 120.500 -0.839 0.000 2.643 5 R HA 0.566 4.906 4.340 0.000 0.000 0.272 5 R C -1.946 173.898 176.300 -0.761 0.000 0.995 5 R CA -0.609 55.078 56.100 -0.688 0.000 1.032 5 R CB 0.989 31.056 30.300 -0.388 0.000 1.126 5 R HN 0.753 nan 8.270 nan 0.000 0.505 6 F N 1.009 120.748 119.950 -0.352 0.000 2.507 6 F HA 0.393 4.920 4.527 0.000 0.000 0.327 6 F C 0.167 175.843 175.800 -0.207 0.000 1.068 6 F CA -0.928 56.915 58.000 -0.262 0.000 0.965 6 F CB 1.589 40.435 39.000 -0.256 0.000 1.192 6 F HN 0.450 nan 8.300 nan 0.000 0.476 7 C N 4.069 123.390 119.300 0.035 0.000 2.644 7 C HA 0.503 4.963 4.460 0.000 0.000 0.417 7 C C 0.378 175.181 174.990 -0.312 0.000 1.304 7 C CA -0.704 58.102 59.018 -0.354 0.000 2.035 7 C CB -0.486 27.062 27.740 -0.321 0.000 2.673 7 C HN 0.936 nan 8.230 nan 0.000 0.602 8 R N 3.640 123.869 120.500 -0.452 0.000 2.700 8 R HA 0.629 4.969 4.340 0.000 0.000 0.253 8 R C 0.294 176.405 176.300 -0.316 0.000 1.091 8 R CA -0.386 55.552 56.100 -0.269 0.000 1.104 8 R CB 0.377 30.597 30.300 -0.132 0.000 1.202 8 R HN 0.726 nan 8.270 nan 0.000 0.532 9 D N -1.551 118.759 120.400 -0.151 0.000 2.884 9 D HA -0.235 4.405 4.640 0.000 0.000 0.186 9 D C 1.163 177.413 176.300 -0.083 0.000 1.520 9 D CA 2.055 56.004 54.000 -0.085 0.000 1.997 9 D CB -1.500 39.285 40.800 -0.024 0.000 1.362 9 D HN 0.741 nan 8.370 nan 0.000 0.474 10 c N -0.792 117.728 118.600 -0.133 0.000 2.964 10 c HA 0.447 5.017 4.570 0.000 0.000 0.358 10 c C 0.983 175.021 174.090 -0.086 0.000 1.289 10 c CA 0.139 56.421 56.329 -0.077 0.000 1.856 10 c CB -0.962 41.527 42.510 -0.034 0.000 2.488 10 c HN 0.474 nan 8.230 nan 0.000 0.604 11 N N 2.703 121.321 118.700 -0.137 0.000 2.684 11 N HA -0.202 4.538 4.740 0.000 0.000 0.284 11 N C -0.559 174.871 175.510 -0.133 0.000 1.067 11 N CA 0.720 53.663 53.050 -0.179 0.000 0.791 11 N CB -0.935 37.414 38.487 -0.230 0.000 0.934 11 N HN 0.804 nan 8.380 nan 0.000 0.566 12 N N 0.258 118.947 118.700 -0.018 0.000 3.229 12 N HA 0.400 5.140 4.740 0.000 0.000 0.315 12 N C -0.697 175.006 175.510 0.322 0.000 1.520 12 N CA -0.769 52.343 53.050 0.104 0.000 0.769 12 N CB 0.926 39.496 38.487 0.140 0.000 1.766 12 N HN 0.122 nan 8.380 nan 0.000 0.618 13 M N 1.566 121.362 119.600 0.326 0.000 2.241 13 M HA 0.295 4.775 4.480 0.000 0.000 0.335 13 M C -0.718 175.619 176.300 0.061 0.000 1.122 13 M CA -0.132 55.285 55.300 0.194 0.000 1.164 13 M CB 0.585 33.136 32.600 -0.082 0.000 1.459 13 M HN 0.307 nan 8.290 nan 0.000 0.461 14 L N 4.389 125.561 121.223 -0.085 0.000 2.265 14 L HA 0.328 4.668 4.340 0.000 0.000 0.289 14 L C -1.106 175.758 176.870 -0.010 0.000 1.033 14 L CA -0.642 54.219 54.840 0.035 0.000 0.814 14 L CB 0.369 42.395 42.059 -0.056 0.000 1.203 14 L HN 0.582 nan 8.230 nan 0.000 0.423 15 Y N 4.090 124.507 120.300 0.196 0.000 2.408 15 Y HA 0.555 5.105 4.550 0.000 0.000 0.324 15 Y C -2.080 174.044 175.900 0.373 0.000 1.302 15 Y CA -2.765 55.470 58.100 0.224 0.000 1.384 15 Y CB 0.092 38.632 38.460 0.134 0.000 1.367 15 Y HN 0.372 nan 8.280 nan 0.000 0.525 16 P HA 0.579 nan 4.420 nan 0.000 0.292 16 P C -1.202 176.164 177.300 0.110 0.000 1.308 16 P CA -0.866 62.373 63.100 0.231 0.000 0.933 16 P CB 2.784 34.560 31.700 0.126 0.000 1.217 17 R N -0.343 120.166 120.500 0.016 0.000 2.733 17 R HA 0.317 4.657 4.340 0.000 0.000 0.272 17 R C -1.204 175.066 176.300 -0.050 0.000 1.029 17 R CA -0.676 55.420 56.100 -0.007 0.000 0.888 17 R CB 1.800 32.110 30.300 0.017 0.000 1.251 17 R HN 0.558 nan 8.270 nan 0.000 0.464 18 E N 1.351 121.528 120.200 -0.037 0.000 2.175 18 E HA 0.076 4.426 4.350 0.000 0.000 0.278 18 E C -1.205 175.374 176.600 -0.035 0.000 0.969 18 E CA -0.521 55.852 56.400 -0.046 0.000 0.796 18 E CB 1.299 30.977 29.700 -0.036 0.000 1.104 18 E HN 0.387 nan 8.360 nan 0.000 0.395 19 D N 5.119 125.494 120.400 -0.041 0.000 2.383 19 D HA 0.002 4.642 4.640 0.000 0.000 0.245 19 D C 0.710 176.995 176.300 -0.025 0.000 1.263 19 D CA -0.020 53.961 54.000 -0.031 0.000 0.936 19 D CB 0.626 41.406 40.800 -0.034 0.000 1.053 19 D HN 0.399 nan 8.370 nan 0.000 0.507 20 K N 3.665 124.054 120.400 -0.019 0.000 1.974 20 K HA -0.222 4.098 4.320 0.000 0.000 0.226 20 K C 1.644 178.236 176.600 -0.014 0.000 1.039 20 K CA 1.183 57.461 56.287 -0.015 0.000 1.022 20 K CB -0.587 31.906 32.500 -0.012 0.000 0.746 20 K HN 0.482 nan 8.250 nan 0.000 0.445 21 E N 1.117 121.310 120.200 -0.012 0.000 2.241 21 E HA -0.265 4.085 4.350 0.000 0.000 0.244 21 E C 1.704 178.297 176.600 -0.012 0.000 1.070 21 E CA 1.853 58.246 56.400 -0.011 0.000 0.998 21 E CB -0.392 29.302 29.700 -0.010 0.000 0.879 21 E HN 0.305 nan 8.360 nan 0.000 0.501 22 N N 0.705 119.397 118.700 -0.014 0.000 2.314 22 N HA -0.023 4.717 4.740 0.000 0.000 0.200 22 N C -0.710 174.790 175.510 -0.016 0.000 1.135 22 N CA 0.081 53.123 53.050 -0.014 0.000 0.835 22 N CB -0.049 38.429 38.487 -0.014 0.000 0.989 22 N HN 0.150 nan 8.380 nan 0.000 0.478 23 N N 1.128 119.817 118.700 -0.018 0.000 2.696 23 N HA -0.215 4.526 4.740 0.000 0.000 0.256 23 N C -0.482 175.012 175.510 -0.026 0.000 1.031 23 N CA 0.806 53.844 53.050 -0.021 0.000 0.730 23 N CB -0.965 37.512 38.487 -0.015 0.000 0.894 23 N HN 0.638 nan 8.380 nan 0.000 0.544 24 R N -1.917 118.562 120.500 -0.035 0.000 2.947 24 R HA 0.741 5.081 4.340 0.000 0.000 0.253 24 R C -1.044 175.213 176.300 -0.072 0.000 1.208 24 R CA -1.135 54.937 56.100 -0.047 0.000 1.012 24 R CB 0.929 31.206 30.300 -0.038 0.000 1.267 24 R HN -0.004 nan 8.270 nan 0.000 0.473 25 L N 1.160 122.321 121.223 -0.104 0.000 2.322 25 L HA 0.504 4.844 4.340 0.000 0.000 0.281 25 L C -1.338 175.403 176.870 -0.216 0.000 1.014 25 L CA -0.779 53.952 54.840 -0.183 0.000 0.815 25 L CB 1.521 43.434 42.059 -0.244 0.000 1.247 25 L HN 0.569 nan 8.230 nan 0.000 0.421 26 L N 6.269 127.361 121.223 -0.218 0.000 2.442 26 L HA 0.400 4.740 4.340 0.000 0.000 0.261 26 L C -0.666 176.159 176.870 -0.076 0.000 1.000 26 L CA -0.378 54.387 54.840 -0.125 0.000 0.882 26 L CB 0.912 42.943 42.059 -0.046 0.000 1.207 26 L HN 0.480 nan 8.230 nan 0.000 0.443 27 F N 2.312 122.307 119.950 0.075 0.000 2.496 27 F HA 0.230 4.757 4.527 0.000 0.000 0.344 27 F C 0.757 176.643 175.800 0.143 0.000 1.155 27 F CA 0.100 58.170 58.000 0.118 0.000 1.302 27 F CB 0.925 40.001 39.000 0.126 0.000 1.159 27 F HN 0.514 nan 8.300 nan 0.000 0.595 28 E N 0.377 120.837 120.200 0.433 0.000 2.429 28 E HA 0.444 4.794 4.350 0.000 0.000 0.280 28 E C -1.842 174.981 176.600 0.373 0.000 1.068 28 E CA -1.093 55.515 56.400 0.346 0.000 0.837 28 E CB 1.046 30.875 29.700 0.215 0.000 1.357 28 E HN 0.591 nan 8.360 nan 0.000 0.455 29 c N 0.803 119.595 118.600 0.320 0.000 2.349 29 c HA 0.752 5.322 4.570 0.000 0.000 0.361 29 c C 0.029 174.218 174.090 0.164 0.000 1.189 29 c CA -0.475 56.021 56.329 0.277 0.000 2.155 29 c CB 0.364 43.014 42.510 0.233 0.000 2.336 29 c HN 0.871 nan 8.230 nan 0.000 0.540 30 R N 2.196 122.766 120.500 0.118 0.000 2.668 30 R HA 0.232 4.572 4.340 0.000 0.000 0.435 30 R C 0.415 176.740 176.300 0.043 0.000 1.059 30 R CA -0.257 55.862 56.100 0.031 0.000 1.073 30 R CB -0.305 29.945 30.300 -0.084 0.000 1.401 30 R HN 0.632 nan 8.270 nan 0.000 0.590 31 T N 0.318 114.913 114.554 0.068 0.000 2.904 31 T HA 0.007 4.357 4.350 0.000 0.000 0.243 31 T C 1.752 176.482 174.700 0.050 0.000 1.024 31 T CA 1.195 63.325 62.100 0.050 0.000 1.158 31 T CB 0.030 68.924 68.868 0.044 0.000 0.867 31 T HN 0.563 nan 8.240 nan 0.000 0.429 32 C N 0.272 119.615 119.300 0.072 0.000 2.576 32 C HA 0.645 5.105 4.460 0.000 0.000 0.085 32 C C 1.640 176.684 174.990 0.090 0.000 2.426 32 C CA 0.047 59.114 59.018 0.080 0.000 1.639 32 C CB 0.016 27.819 27.740 0.105 0.000 2.479 32 C HN 0.340 nan 8.230 nan 0.000 0.288 33 S N -1.886 113.888 115.700 0.123 0.000 2.874 33 S HA 0.183 4.653 4.470 0.000 0.000 0.257 33 S C -0.233 174.460 174.600 0.155 0.000 0.975 33 S CA -0.346 57.922 58.200 0.113 0.000 1.326 33 S CB -0.715 62.525 63.200 0.067 0.000 1.215 33 S HN 0.631 nan 8.310 nan 0.000 0.679 34 Y N 3.205 123.540 120.300 0.059 0.000 3.142 34 Y HA 0.015 4.565 4.550 0.000 0.000 0.347 34 Y C 0.038 175.990 175.900 0.087 0.000 1.269 34 Y CA 0.903 59.044 58.100 0.068 0.000 1.560 34 Y CB 0.304 38.808 38.460 0.074 0.000 1.220 34 Y HN 0.065 nan 8.280 nan 0.000 0.626 35 V N 4.112 123.835 119.914 -0.319 0.000 3.105 35 V HA 0.633 4.753 4.120 0.000 0.000 0.311 35 V C -0.891 175.032 176.094 -0.286 0.000 1.287 35 V CA -0.512 61.709 62.300 -0.131 0.000 1.066 35 V CB 2.270 34.059 31.823 -0.058 0.000 1.105 35 V HN 0.832 nan 8.190 nan 0.000 0.462 36 E N -0.725 119.455 120.200 -0.034 0.000 2.381 36 E HA 0.308 4.658 4.350 0.000 0.000 0.281 36 E C -1.617 175.021 176.600 0.064 0.000 1.151 36 E CA -1.022 55.377 56.400 -0.000 0.000 0.904 36 E CB 1.185 30.925 29.700 0.067 0.000 1.234 36 E HN 0.766 nan 8.360 nan 0.000 0.427 37 E N 1.129 121.350 120.200 0.035 0.000 2.390 37 E HA 0.497 4.847 4.350 0.000 0.000 0.261 37 E C -0.039 176.606 176.600 0.075 0.000 1.076 37 E CA -0.508 55.902 56.400 0.016 0.000 0.905 37 E CB 0.633 30.338 29.700 0.007 0.000 0.984 37 E HN 0.625 nan 8.360 nan 0.000 0.427 38 A N 2.092 124.906 122.820 -0.010 0.000 2.425 38 A HA 0.353 4.673 4.320 0.000 0.000 0.242 38 A C 1.259 178.928 177.584 0.142 0.000 1.077 38 A CA 0.119 52.205 52.037 0.081 0.000 0.781 38 A CB 0.399 19.333 19.000 -0.110 0.000 1.020 38 A HN 0.800 nan 8.150 nan 0.000 0.494 39 G N 0.417 109.351 108.800 0.223 0.000 2.464 39 G HA2 0.181 4.141 3.960 0.000 0.000 0.214 39 G HA3 0.181 4.141 3.960 0.000 0.000 0.214 39 G C 0.887 175.847 174.900 0.099 0.000 1.218 39 G CA 1.462 46.645 45.100 0.139 0.000 0.794 39 G HN 1.564 nan 8.290 nan 0.000 0.542 40 S N -0.646 115.122 115.700 0.114 0.000 2.667 40 S HA 0.610 5.080 4.470 0.000 0.000 0.292 40 S C -2.256 172.389 174.600 0.075 0.000 1.126 40 S CA -0.901 57.344 58.200 0.076 0.000 0.881 40 S CB 2.196 65.434 63.200 0.063 0.000 1.132 40 S HN 0.009 nan 8.310 nan 0.000 0.492 41 P HA 0.191 nan 4.420 nan 0.000 0.245 41 P C 0.100 177.424 177.300 0.040 0.000 1.212 41 P CA -0.094 63.014 63.100 0.013 0.000 0.774 41 P CB -0.224 31.477 31.700 0.001 0.000 0.999 42 L N 0.981 122.250 121.223 0.075 0.000 2.456 42 L HA 0.036 4.376 4.340 0.000 0.000 0.277 42 L C 1.102 178.062 176.870 0.150 0.000 1.124 42 L CA 0.441 55.334 54.840 0.089 0.000 0.880 42 L CB 0.251 42.354 42.059 0.074 0.000 1.192 42 L HN -0.260 nan 8.230 nan 0.000 0.463 43 V N 5.926 125.928 119.914 0.145 0.000 3.085 43 V HA 0.134 4.254 4.120 0.000 0.000 0.245 43 V C -0.447 175.776 176.094 0.215 0.000 1.114 43 V CA 0.087 62.511 62.300 0.207 0.000 1.108 43 V CB -0.222 31.694 31.823 0.155 0.000 0.798 43 V HN 0.748 nan 8.190 nan 0.000 0.471 44 Y N 0.931 121.245 120.300 0.023 0.000 2.399 44 Y HA 0.658 5.208 4.550 0.000 0.000 0.327 44 Y C -0.632 175.271 175.900 0.005 0.000 1.111 44 Y CA -1.419 56.672 58.100 -0.015 0.000 1.047 44 Y CB 1.142 39.587 38.460 -0.026 0.000 1.259 44 Y HN 0.035 nan 8.280 nan 0.000 0.434 45 R N 4.267 124.378 120.500 -0.649 0.000 2.744 45 R HA 0.330 4.670 4.340 0.000 0.000 0.279 45 R C -0.769 175.136 176.300 -0.659 0.000 0.977 45 R CA -0.382 55.393 56.100 -0.541 0.000 0.906 45 R CB 1.347 31.520 30.300 -0.211 0.000 1.197 45 R HN 0.926 nan 8.270 nan 0.000 0.463 46 H N 2.122 120.892 119.070 -0.499 0.000 2.317 46 H HA 0.272 4.828 4.556 0.000 0.000 0.291 46 H C -0.701 174.544 175.328 -0.138 0.000 0.999 46 H CA 1.050 56.917 56.048 -0.302 0.000 1.336 46 H CB 0.782 30.431 29.762 -0.188 0.000 1.485 46 H HN 0.704 nan 8.280 nan 0.000 0.597 47 E N 0.288 120.545 120.200 0.095 0.000 7.284 47 E HA -0.173 4.177 4.350 0.000 0.000 0.335 47 E C 0.267 176.884 176.600 0.028 0.000 0.856 47 E CA 0.656 57.077 56.400 0.035 0.000 1.267 47 E CB -0.623 29.094 29.700 0.029 0.000 0.931 47 E HN 0.408 nan 8.360 nan 0.000 0.275 48 L N 2.673 123.857 121.223 -0.066 0.000 2.425 48 L HA 0.289 4.629 4.340 0.000 0.000 0.215 48 L C 1.144 177.999 176.870 -0.024 0.000 1.065 48 L CA 0.335 55.132 54.840 -0.071 0.000 0.842 48 L CB 0.342 42.318 42.059 -0.140 0.000 1.033 48 L HN 0.422 nan 8.230 nan 0.000 0.474 49 I N 0.750 121.308 120.570 -0.020 0.000 2.304 49 I HA 0.178 4.348 4.170 0.000 0.000 0.291 49 I C -0.610 175.511 176.117 0.008 0.000 1.018 49 I CA 0.053 61.352 61.300 -0.003 0.000 1.260 49 I CB 1.271 39.269 38.000 -0.004 0.000 1.390 49 I HN 0.015 nan 8.210 nan 0.000 0.475 50 T N 3.796 118.360 114.554 0.016 0.000 2.824 50 T HA 0.283 4.633 4.350 0.000 0.000 0.282 50 T C 0.456 175.170 174.700 0.023 0.000 0.993 50 T CA -0.652 61.459 62.100 0.019 0.000 0.967 50 T CB 1.843 70.723 68.868 0.020 0.000 0.960 50 T HN 0.385 nan 8.240 nan 0.000 0.441 51 N N 0.926 119.639 118.700 0.021 0.000 2.409 51 N HA 0.162 4.902 4.740 0.000 0.000 0.174 51 N C 0.427 175.937 175.510 -0.000 0.000 1.037 51 N CA -0.093 52.971 53.050 0.023 0.000 0.898 51 N CB 0.039 38.547 38.487 0.034 0.000 1.010 51 N HN 0.656 nan 8.380 nan 0.000 0.445 52 I N 0.334 120.904 120.570 -0.001 0.000 2.505 52 I HA 0.293 4.463 4.170 0.000 0.000 0.287 52 I C 1.116 177.222 176.117 -0.018 0.000 1.104 52 I CA 0.629 61.923 61.300 -0.011 0.000 1.387 52 I CB -0.220 37.778 38.000 -0.002 0.000 1.404 52 I HN 0.348 nan 8.210 nan 0.000 0.528 53 G N 4.840 113.616 108.800 -0.040 0.000 3.134 53 G HA2 -0.189 3.771 3.960 0.000 0.000 0.195 53 G HA3 -0.189 3.771 3.960 0.000 0.000 0.195 53 G C 0.833 175.681 174.900 -0.086 0.000 1.054 53 G CA 0.158 45.231 45.100 -0.046 0.000 0.828 53 G HN 0.523 nan 8.290 nan 0.000 0.462 54 E N 0.703 120.827 120.200 -0.127 0.000 1.928 54 E HA -0.066 4.284 4.350 0.000 0.000 0.215 54 E C 0.629 177.013 176.600 -0.359 0.000 0.964 54 E CA 1.394 57.616 56.400 -0.297 0.000 0.882 54 E CB -0.520 28.955 29.700 -0.376 0.000 0.814 54 E HN 0.278 nan 8.360 nan 0.000 0.565 55 T N 0.952 115.265 114.554 -0.402 0.000 2.822 55 T HA 0.208 4.558 4.350 0.000 0.000 0.288 55 T C -0.445 174.183 174.700 -0.120 0.000 0.991 55 T CA 0.258 62.236 62.100 -0.203 0.000 1.176 55 T CB 0.142 68.942 68.868 -0.112 0.000 0.951 55 T HN 0.350 nan 8.240 nan 0.000 0.526 56 A N 3.388 126.144 122.820 -0.106 0.000 2.446 56 A HA 0.700 5.020 4.320 0.000 0.000 0.282 56 A C 0.603 178.106 177.584 -0.134 0.000 1.102 56 A CA -0.200 51.775 52.037 -0.103 0.000 0.737 56 A CB 0.804 19.751 19.000 -0.088 0.000 1.212 56 A HN 1.435 nan 8.150 nan 0.000 0.434 57 G N 1.121 109.859 108.800 -0.103 0.000 2.438 57 G HA2 0.019 3.979 3.960 0.000 0.000 0.272 57 G HA3 0.019 3.979 3.960 0.000 0.000 0.272 57 G C -0.023 174.791 174.900 -0.143 0.000 0.991 57 G CA 0.147 45.182 45.100 -0.109 0.000 1.348 57 G HN 1.565 nan 8.290 nan 0.000 0.483 58 V N 2.980 122.837 119.914 -0.096 0.000 2.908 58 V HA 0.163 4.283 4.120 0.000 0.000 0.369 58 V C 1.206 177.271 176.094 -0.048 0.000 1.259 58 V CA -0.276 61.974 62.300 -0.084 0.000 1.406 58 V CB 0.612 32.418 31.823 -0.028 0.000 1.475 58 V HN 0.633 nan 8.190 nan 0.000 0.587 59 V N 0.944 120.821 119.914 -0.061 0.000 2.694 59 V HA -0.085 4.035 4.120 0.000 0.000 0.306 59 V C 1.761 177.838 176.094 -0.027 0.000 1.054 59 V CA 0.208 62.484 62.300 -0.040 0.000 1.161 59 V CB 0.580 32.375 31.823 -0.047 0.000 0.916 59 V HN 0.720 nan 8.190 nan 0.000 0.490 60 Q N 2.202 121.997 119.800 -0.009 0.000 2.522 60 Q HA -0.204 4.136 4.340 0.000 0.000 0.216 60 Q C 1.058 177.055 176.000 -0.004 0.000 0.986 60 Q CA 1.905 57.710 55.803 0.003 0.000 0.901 60 Q CB -0.254 28.490 28.738 0.010 0.000 0.954 60 Q HN 0.906 nan 8.270 nan 0.000 0.502 61 D N -1.223 119.166 120.400 -0.019 0.000 2.339 61 D HA 0.075 4.715 4.640 0.000 0.000 0.217 61 D C 0.972 177.251 176.300 -0.035 0.000 1.050 61 D CA 0.052 54.038 54.000 -0.023 0.000 0.856 61 D CB 0.165 40.949 40.800 -0.027 0.000 0.922 61 D HN 0.295 nan 8.370 nan 0.000 0.518 62 I N 0.544 121.087 120.570 -0.045 0.000 2.493 62 I HA -0.116 4.054 4.170 0.000 0.000 0.254 62 I C 2.241 178.335 176.117 -0.038 0.000 1.160 62 I CA 0.718 61.979 61.300 -0.065 0.000 1.445 62 I CB 0.035 37.980 38.000 -0.092 0.000 1.086 62 I HN 0.101 nan 8.210 nan 0.000 0.433 63 G N -0.469 108.325 108.800 -0.010 0.000 2.564 63 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 63 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 63 G C 1.572 176.470 174.900 -0.003 0.000 1.120 63 G CA 1.204 46.308 45.100 0.007 0.000 0.752 63 G HN 0.546 nan 8.290 nan 0.000 0.558 64 S N -1.116 114.573 115.700 -0.017 0.000 2.613 64 S HA 0.095 4.565 4.470 0.000 0.000 0.235 64 S C 0.545 175.127 174.600 -0.031 0.000 1.073 64 S CA 0.222 58.410 58.200 -0.019 0.000 0.899 64 S CB 0.175 63.366 63.200 -0.016 0.000 0.818 64 S HN 0.078 nan 8.310 nan 0.000 0.484 65 D N 4.419 124.791 120.400 -0.046 0.000 2.570 65 D HA 0.128 4.768 4.640 0.000 0.000 0.243 65 D C -1.757 174.508 176.300 -0.058 0.000 1.171 65 D CA -1.026 52.939 54.000 -0.059 0.000 0.879 65 D CB 1.407 42.156 40.800 -0.085 0.000 1.143 65 D HN 0.204 nan 8.370 nan 0.000 0.511 66 P HA 0.009 nan 4.420 nan 0.000 0.240 66 P C 0.856 178.124 177.300 -0.053 0.000 1.190 66 P CA 0.510 63.584 63.100 -0.043 0.000 0.781 66 P CB 0.102 31.783 31.700 -0.030 0.000 0.931 67 T N -3.215 111.301 114.554 -0.062 0.000 3.194 67 T HA 0.159 4.509 4.350 0.000 0.000 0.251 67 T C 0.445 175.089 174.700 -0.092 0.000 1.132 67 T CA 0.164 62.224 62.100 -0.066 0.000 1.028 67 T CB -0.655 68.176 68.868 -0.061 0.000 0.976 67 T HN -0.013 nan 8.240 nan 0.000 0.535 68 L N 2.844 123.998 121.223 -0.114 0.000 2.343 68 L HA 0.479 4.819 4.340 0.000 0.000 0.278 68 L C -2.249 174.482 176.870 -0.232 0.000 0.996 68 L CA -2.602 52.133 54.840 -0.174 0.000 0.831 68 L CB 1.972 43.931 42.059 -0.167 0.000 1.232 68 L HN -0.011 nan 8.230 nan 0.000 0.413 69 P HA 0.161 nan 4.420 nan 0.000 0.271 69 P C -1.080 175.975 177.300 -0.409 0.000 1.233 69 P CA -0.344 62.525 63.100 -0.384 0.000 0.789 69 P CB 0.810 32.206 31.700 -0.506 0.000 0.951 70 R N 0.491 120.953 120.500 -0.064 0.000 2.502 70 R HA 0.394 4.734 4.340 0.000 0.000 0.298 70 R C 0.151 176.634 176.300 0.305 0.000 1.018 70 R CA -0.526 55.647 56.100 0.123 0.000 0.899 70 R CB 1.807 32.152 30.300 0.075 0.000 1.181 70 R HN 0.627 nan 8.270 nan 0.000 0.444 71 S N 0.265 116.249 115.700 0.474 0.000 2.758 71 S HA 0.207 4.677 4.470 0.000 0.000 0.292 71 S C 0.390 175.130 174.600 0.232 0.000 1.131 71 S CA -0.748 57.693 58.200 0.400 0.000 0.997 71 S CB 1.364 64.854 63.200 0.483 0.000 1.111 71 S HN 0.656 nan 8.310 nan 0.000 0.552 72 D N -0.083 120.405 120.400 0.147 0.000 2.894 72 D HA 0.200 4.840 4.640 0.000 0.000 0.248 72 D C 0.483 176.800 176.300 0.029 0.000 1.291 72 D CA -0.516 53.531 54.000 0.079 0.000 0.840 72 D CB -0.013 40.818 40.800 0.051 0.000 1.044 72 D HN 0.142 nan 8.370 nan 0.000 0.484 73 R N 0.666 121.190 120.500 0.039 0.000 2.879 73 R HA 0.440 4.780 4.340 0.000 0.000 0.219 73 R C 0.307 176.554 176.300 -0.089 0.000 1.167 73 R CA -0.161 55.899 56.100 -0.067 0.000 1.062 73 R CB 0.019 30.272 30.300 -0.078 0.000 1.093 73 R HN 0.409 nan 8.270 nan 0.000 0.510 74 E N -0.384 119.687 120.200 -0.215 0.000 2.381 74 E HA 0.137 4.487 4.350 0.000 0.000 0.286 74 E C -1.432 174.774 176.600 -0.657 0.000 0.960 74 E CA -0.554 55.665 56.400 -0.302 0.000 0.793 74 E CB 1.117 30.636 29.700 -0.302 0.000 1.225 74 E HN 0.691 nan 8.360 nan 0.000 0.420 75 C N 3.696 122.646 119.300 -0.584 0.000 2.514 75 C HA 0.396 4.856 4.460 0.000 0.000 0.392 75 C C -1.062 173.620 174.990 -0.512 0.000 1.294 75 C CA -1.417 57.130 59.018 -0.785 0.000 1.957 75 C CB 0.033 27.715 27.740 -0.096 0.000 2.541 75 C HN 0.662 nan 8.230 nan 0.000 0.569 76 P HA -0.233 nan 4.420 nan 0.000 0.216 76 P C 1.614 178.829 177.300 -0.141 0.000 1.151 76 P CA 2.026 65.009 63.100 -0.195 0.000 0.953 76 P CB 0.036 31.754 31.700 0.029 0.000 0.789 77 K N -1.734 118.580 120.400 -0.142 0.000 2.031 77 K HA -0.082 4.238 4.320 0.000 0.000 0.205 77 K C 2.391 179.027 176.600 0.060 0.000 1.049 77 K CA 1.547 57.761 56.287 -0.121 0.000 0.939 77 K CB -0.791 31.502 32.500 -0.344 0.000 0.717 77 K HN 0.193 nan 8.250 nan 0.000 0.438 78 c N -1.209 117.428 118.600 0.061 0.000 2.524 78 c HA 0.066 4.636 4.570 0.000 0.000 0.284 78 c C 0.814 175.033 174.090 0.216 0.000 1.346 78 c CA 0.536 56.937 56.329 0.120 0.000 1.739 78 c CB -0.614 41.971 42.510 0.125 0.000 2.119 78 c HN 0.665 nan 8.230 nan 0.000 0.501 79 H N -0.164 118.887 119.070 -0.032 0.000 4.456 79 H HA -0.161 4.395 4.556 0.000 0.000 0.114 79 H C 0.777 176.099 175.328 -0.010 0.000 0.650 79 H CA 1.099 57.124 56.048 -0.038 0.000 1.225 79 H CB -1.773 27.968 29.762 -0.034 0.000 0.616 79 H HN 0.576 nan 8.280 nan 0.000 0.613 80 S N 1.589 117.359 115.700 0.116 0.000 2.549 80 S HA 0.179 4.649 4.470 0.000 0.000 0.286 80 S C 0.771 175.420 174.600 0.082 0.000 1.314 80 S CA -0.328 57.927 58.200 0.093 0.000 1.062 80 S CB 1.076 64.334 63.200 0.095 0.000 0.865 80 S HN 0.414 nan 8.310 nan 0.000 0.498 81 R N 1.947 122.493 120.500 0.076 0.000 4.031 81 R HA 0.205 4.545 4.340 0.000 0.000 0.269 81 R C -0.478 175.893 176.300 0.118 0.000 1.668 81 R CA -0.125 56.024 56.100 0.081 0.000 1.432 81 R CB -0.116 30.219 30.300 0.058 0.000 1.374 81 R HN 0.638 nan 8.270 nan 0.000 0.681 82 E N 2.339 122.625 120.200 0.143 0.000 2.191 82 E HA 0.277 4.627 4.350 0.000 0.000 0.263 82 E C -0.518 176.212 176.600 0.218 0.000 0.881 82 E CA -0.505 55.988 56.400 0.156 0.000 0.757 82 E CB 1.894 31.668 29.700 0.123 0.000 1.147 82 E HN 0.424 nan 8.360 nan 0.000 0.414 83 N N -0.266 118.576 118.700 0.237 0.000 3.046 83 N HA 0.437 5.178 4.740 0.000 0.000 0.243 83 N C -1.539 174.121 175.510 0.250 0.000 1.452 83 N CA -0.763 52.466 53.050 0.299 0.000 0.882 83 N CB 2.150 40.911 38.487 0.457 0.000 1.425 83 N HN 0.159 nan 8.380 nan 0.000 0.517 84 V N 1.560 121.611 119.914 0.229 0.000 2.674 84 V HA 0.407 4.527 4.120 0.000 0.000 0.279 84 V C -1.257 174.903 176.094 0.110 0.000 1.051 84 V CA -0.697 61.659 62.300 0.092 0.000 0.912 84 V CB 0.236 32.071 31.823 0.021 0.000 1.044 84 V HN 0.705 nan 8.190 nan 0.000 0.464 85 F N 6.270 126.190 119.950 -0.049 0.000 2.294 85 F HA 1.026 5.553 4.527 0.000 0.000 0.319 85 F C -0.561 175.264 175.800 0.042 0.000 1.107 85 F CA -1.072 56.714 58.000 -0.357 0.000 1.094 85 F CB 0.840 39.119 39.000 -1.202 0.000 1.508 85 F HN 0.573 nan 8.300 nan 0.000 0.506 86 F N -3.086 116.872 119.950 0.013 0.000 2.798 86 F HA 0.295 4.822 4.527 0.000 0.000 0.325 86 F C -1.124 174.749 175.800 0.122 0.000 1.117 86 F CA -1.473 56.530 58.000 0.005 0.000 0.934 86 F CB 0.076 39.036 39.000 -0.067 0.000 1.284 86 F HN 0.723 nan 8.300 nan 0.000 0.468 87 Q N 0.434 120.319 119.800 0.143 0.000 2.370 87 Q HA 0.370 4.710 4.340 0.000 0.000 0.186 87 Q C 0.077 176.274 176.000 0.327 0.000 1.093 87 Q CA -0.456 55.422 55.803 0.124 0.000 1.142 87 Q CB 0.864 29.656 28.738 0.090 0.000 1.175 87 Q HN 0.743 nan 8.270 nan 0.000 0.625 88 S N 0.919 116.853 115.700 0.391 0.000 2.671 88 S HA -0.070 4.400 4.470 0.000 0.000 0.331 88 S C 0.966 175.658 174.600 0.153 0.000 1.182 88 S CA -0.065 58.330 58.200 0.326 0.000 1.276 88 S CB -0.130 63.260 63.200 0.317 0.000 1.360 88 S HN 0.436 nan 8.310 nan 0.000 0.563 89 Q N 2.177 122.060 119.800 0.138 0.000 2.404 89 Q HA -0.197 4.143 4.340 0.000 0.000 0.214 89 Q C 0.919 176.934 176.000 0.025 0.000 0.992 89 Q CA 0.968 56.815 55.803 0.073 0.000 0.899 89 Q CB -0.080 28.675 28.738 0.029 0.000 0.921 89 Q HN 0.754 nan 8.270 nan 0.000 0.453 90 Q N 1.644 121.454 119.800 0.015 0.000 2.580 90 Q HA -0.027 4.313 4.340 0.000 0.000 0.232 90 Q C -0.494 175.524 176.000 0.030 0.000 1.326 90 Q CA -0.064 55.747 55.803 0.013 0.000 0.887 90 Q CB 0.151 28.895 28.738 0.010 0.000 1.617 90 Q HN 0.032 nan 8.270 nan 0.000 0.554 91 R N 3.144 123.658 120.500 0.024 0.000 4.113 91 R HA 0.076 4.416 4.340 0.000 0.000 0.179 91 R C 0.094 176.407 176.300 0.023 0.000 1.781 91 R CA 0.228 56.344 56.100 0.027 0.000 1.402 91 R CB -0.582 29.731 30.300 0.021 0.000 1.375 91 R HN 0.453 nan 8.270 nan 0.000 0.786 92 R N 0.194 120.710 120.500 0.026 0.000 2.700 92 R HA 0.192 4.532 4.340 0.000 0.000 0.253 92 R C 0.876 177.189 176.300 0.023 0.000 1.091 92 R CA -0.568 55.546 56.100 0.023 0.000 1.104 92 R CB 1.010 31.324 30.300 0.023 0.000 1.202 92 R HN 0.082 nan 8.270 nan 0.000 0.532 93 K N -0.019 120.392 120.400 0.019 0.000 2.228 93 K HA -0.059 4.261 4.320 0.000 0.000 0.202 93 K C 0.122 176.732 176.600 0.016 0.000 1.051 93 K CA 1.388 57.684 56.287 0.016 0.000 0.960 93 K CB 0.225 32.733 32.500 0.013 0.000 0.743 93 K HN 0.541 nan 8.250 nan 0.000 0.458 94 D N -0.109 120.302 120.400 0.017 0.000 2.525 94 D HA 0.009 4.649 4.640 0.000 0.000 0.229 94 D C -0.338 175.973 176.300 0.020 0.000 1.202 94 D CA -0.227 53.782 54.000 0.015 0.000 0.828 94 D CB 0.052 40.859 40.800 0.011 0.000 1.008 94 D HN -0.194 nan 8.370 nan 0.000 0.493 95 T N 0.005 114.576 114.554 0.027 0.000 2.922 95 T HA 0.443 4.793 4.350 0.000 0.000 0.285 95 T C 0.473 175.193 174.700 0.033 0.000 1.005 95 T CA -0.846 61.277 62.100 0.039 0.000 1.061 95 T CB 1.271 70.171 68.868 0.055 0.000 1.007 95 T HN 0.223 nan 8.240 nan 0.000 0.502 96 S N 1.674 117.396 115.700 0.037 0.000 2.549 96 S HA 0.132 4.602 4.470 0.000 0.000 0.283 96 S C 0.750 175.350 174.600 -0.001 0.000 1.320 96 S CA -0.719 57.487 58.200 0.011 0.000 1.058 96 S CB 0.105 63.307 63.200 0.002 0.000 0.882 96 S HN 0.726 nan 8.310 nan 0.000 0.498 97 M N 2.751 122.334 119.600 -0.028 0.000 2.696 97 M HA 0.121 4.601 4.480 0.000 0.000 0.220 97 M C -0.460 175.776 176.300 -0.106 0.000 1.133 97 M CA -0.029 55.246 55.300 -0.041 0.000 1.016 97 M CB -0.361 32.218 32.600 -0.034 0.000 1.740 97 M HN 0.584 nan 8.290 nan 0.000 0.502 98 V N 1.055 120.867 119.914 -0.169 0.000 3.003 98 V HA 0.148 4.268 4.120 0.000 0.000 0.305 98 V C 0.274 176.036 176.094 -0.554 0.000 1.078 98 V CA -0.411 61.686 62.300 -0.338 0.000 1.083 98 V CB 1.195 32.783 31.823 -0.392 0.000 1.039 98 V HN 0.236 nan 8.190 nan 0.000 0.481 99 L N 3.194 124.050 121.223 -0.611 0.000 2.322 99 L HA 0.566 4.906 4.340 0.000 0.000 0.279 99 L C -1.066 175.218 176.870 -0.976 0.000 1.036 99 L CA -0.165 54.224 54.840 -0.751 0.000 0.807 99 L CB 1.068 42.677 42.059 -0.749 0.000 1.226 99 L HN 0.444 nan 8.230 nan 0.000 0.433 100 F N 1.737 121.226 119.950 -0.768 0.000 2.460 100 F HA 0.512 5.039 4.527 -0.000 0.000 0.341 100 F C -0.339 174.966 175.800 -0.824 0.000 1.130 100 F CA -0.552 57.065 58.000 -0.638 0.000 0.962 100 F CB 1.013 39.636 39.000 -0.627 0.000 1.171 100 F HN 0.096 nan 8.300 nan 0.000 0.436 101 F N 1.897 121.542 119.950 -0.509 0.000 2.397 101 F HA 0.669 5.196 4.527 0.000 0.000 0.331 101 F C -0.050 175.482 175.800 -0.448 0.000 1.090 101 F CA -1.361 56.316 58.000 -0.539 0.000 1.065 101 F CB 1.414 39.749 39.000 -1.109 0.000 1.184 101 F HN 0.024 nan 8.300 nan 0.000 0.499 102 V N 2.323 122.276 119.914 0.064 0.000 2.349 102 V HA 0.156 4.276 4.120 0.000 0.000 0.284 102 V C -0.415 175.781 176.094 0.170 0.000 1.014 102 V CA -1.052 61.313 62.300 0.108 0.000 0.826 102 V CB 1.347 33.268 31.823 0.164 0.000 1.009 102 V HN 0.976 nan 8.190 nan 0.000 0.431 103 C N 6.337 125.786 119.300 0.248 0.000 2.651 103 C HA 0.204 4.664 4.460 0.000 0.000 0.410 103 C C 1.965 177.081 174.990 0.209 0.000 1.372 103 C CA -0.254 58.951 59.018 0.310 0.000 1.707 103 C CB -0.937 27.044 27.740 0.402 0.000 2.501 103 C HN 0.902 nan 8.230 nan 0.000 0.598 104 L N 4.766 126.091 121.223 0.171 0.000 2.156 104 L HA -0.031 4.309 4.340 0.000 0.000 0.208 104 L C 2.545 179.481 176.870 0.110 0.000 1.095 104 L CA 1.204 56.116 54.840 0.121 0.000 0.770 104 L CB -0.843 41.275 42.059 0.098 0.000 0.914 104 L HN 0.762 nan 8.230 nan 0.000 0.439 105 S N -0.426 115.348 115.700 0.123 0.000 2.515 105 S HA -0.076 4.394 4.470 0.000 0.000 0.231 105 S C 1.061 175.724 174.600 0.105 0.000 0.987 105 S CA 0.997 59.259 58.200 0.103 0.000 0.936 105 S CB -0.236 63.023 63.200 0.098 0.000 0.766 105 S HN 0.735 nan 8.310 nan 0.000 0.528 106 c N -0.957 117.727 118.600 0.139 0.000 3.367 106 c HA 0.452 5.022 4.570 0.000 0.000 0.314 106 c C 0.372 174.575 174.090 0.188 0.000 2.460 106 c CA -1.305 55.109 56.329 0.142 0.000 1.352 106 c CB -1.483 41.105 42.510 0.130 0.000 2.457 106 c HN 0.069 nan 8.230 nan 0.000 0.531 107 S N 2.448 118.245 115.700 0.161 0.000 3.338 107 S HA -0.241 4.229 4.470 0.000 0.000 0.194 107 S C 0.096 174.830 174.600 0.223 0.000 0.480 107 S CA 1.558 59.853 58.200 0.159 0.000 1.377 107 S CB -1.226 62.036 63.200 0.104 0.000 0.784 107 S HN 1.074 nan 8.310 nan 0.000 0.303 108 H N 0.969 120.142 119.070 0.172 0.000 2.673 108 H HA 0.512 5.068 4.556 0.000 0.000 0.293 108 H C -0.388 175.107 175.328 0.278 0.000 1.065 108 H CA -1.200 54.971 56.048 0.206 0.000 1.236 108 H CB -0.148 29.736 29.762 0.204 0.000 1.389 108 H HN 0.209 nan 8.280 nan 0.000 0.481 109 I N 7.533 128.143 120.570 0.067 0.000 2.483 109 I HA 0.095 4.265 4.170 0.000 0.000 0.291 109 I C -0.115 175.969 176.117 -0.055 0.000 1.112 109 I CA 0.213 61.513 61.300 -0.000 0.000 1.350 109 I CB -1.107 36.951 38.000 0.096 0.000 1.419 109 I HN 0.423 nan 8.210 nan 0.000 0.523 110 F N 2.888 122.727 119.950 -0.186 0.000 2.613 110 F HA 0.945 5.472 4.527 0.000 0.000 0.342 110 F C 0.013 175.864 175.800 0.086 0.000 1.066 110 F CA -0.716 57.211 58.000 -0.122 0.000 1.002 110 F CB 1.276 40.116 39.000 -0.267 0.000 1.319 110 F HN 0.159 nan 8.300 nan 0.000 0.495 111 T N -0.263 114.432 114.554 0.236 0.000 2.896 111 T HA 0.299 4.649 4.350 0.000 0.000 0.297 111 T C 0.374 175.129 174.700 0.093 0.000 1.108 111 T CA -0.110 62.045 62.100 0.093 0.000 1.004 111 T CB 1.734 70.583 68.868 -0.032 0.000 1.159 111 T HN 0.821 nan 8.240 nan 0.000 0.499 112 S N 0.037 115.762 115.700 0.040 0.000 2.501 112 S HA 0.047 4.517 4.470 0.000 0.000 0.220 112 S C 0.630 175.194 174.600 -0.060 0.000 0.997 112 S CA -0.026 58.185 58.200 0.018 0.000 0.919 112 S CB -0.143 63.096 63.200 0.066 0.000 0.778 112 S HN 0.673 nan 8.310 nan 0.000 0.523 113 D N 2.322 122.659 120.400 -0.105 0.000 2.433 113 D HA 0.012 4.652 4.640 0.000 0.000 0.274 113 D C 0.771 177.043 176.300 -0.047 0.000 1.344 113 D CA 0.436 54.383 54.000 -0.089 0.000 0.989 113 D CB 0.459 41.202 40.800 -0.096 0.000 1.116 113 D HN 0.478 nan 8.370 nan 0.000 0.533 114 Q N 2.522 122.296 119.800 -0.044 0.000 2.311 114 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 114 Q C 1.568 177.554 176.000 -0.023 0.000 0.954 114 Q CA 0.687 56.470 55.803 -0.032 0.000 0.885 114 Q CB 0.479 29.196 28.738 -0.035 0.000 0.963 114 Q HN 0.383 nan 8.270 nan 0.000 0.471 115 K N -0.033 120.354 120.400 -0.023 0.000 2.078 115 K HA 0.035 4.355 4.320 0.000 0.000 0.203 115 K C 0.324 176.919 176.600 -0.008 0.000 1.043 115 K CA 0.379 56.657 56.287 -0.015 0.000 0.960 115 K CB 0.276 32.767 32.500 -0.015 0.000 0.761 115 K HN 0.150 nan 8.250 nan 0.000 0.448 116 N N 2.120 120.815 118.700 -0.007 0.000 2.493 116 N HA 0.076 4.816 4.740 0.000 0.000 0.275 116 N C -0.618 174.901 175.510 0.015 0.000 1.186 116 N CA 0.028 53.081 53.050 0.004 0.000 0.978 116 N CB 0.813 39.304 38.487 0.006 0.000 1.184 116 N HN -0.006 nan 8.380 nan 0.000 0.487 117 K N 1.315 121.729 120.400 0.023 0.000 2.295 117 K HA 0.276 4.596 4.320 0.000 0.000 0.270 117 K C 0.036 176.665 176.600 0.048 0.000 1.011 117 K CA -0.201 56.105 56.287 0.032 0.000 0.953 117 K CB 0.749 33.267 32.500 0.030 0.000 0.956 117 K HN 0.186 nan 8.250 nan 0.000 0.477 118 R N 0.957 121.492 120.500 0.060 0.000 2.621 118 R HA 0.243 4.583 4.340 0.000 0.000 0.284 118 R C -0.106 176.246 176.300 0.086 0.000 0.998 118 R CA -0.492 55.658 56.100 0.083 0.000 0.895 118 R CB 1.930 32.292 30.300 0.103 0.000 1.195 118 R HN 0.732 nan 8.270 nan 0.000 0.450 119 T N 0.512 115.119 114.554 0.088 0.000 3.028 119 T HA 0.143 4.494 4.350 0.000 0.000 0.262 119 T C -0.753 174.000 174.700 0.088 0.000 0.916 119 T CA 0.271 62.421 62.100 0.083 0.000 0.873 119 T CB 0.320 69.226 68.868 0.062 0.000 1.232 119 T HN 0.455 nan 8.240 nan 0.000 0.529 120 Q N 0.000 119.854 119.800 0.090 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 120 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481