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 3i4m_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 0.000 174.639 174.700 -0.102 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 T N 3.412 117.882 114.554 -0.141 0.000 2.406 3 T HA -0.025 4.325 4.350 -0.000 0.000 0.186 3 T C 0.278 174.951 174.700 -0.045 0.000 1.170 3 T CA 0.759 62.766 62.100 -0.154 0.000 3.679 3 T CB -1.429 67.399 68.868 -0.068 0.000 0.673 3 T HN 0.414 nan 8.240 nan 0.000 0.243 4 F N 2.264 122.180 119.950 -0.057 0.000 2.321 4 F HA 0.802 5.329 4.527 -0.000 0.000 0.318 4 F C 0.507 176.213 175.800 -0.157 0.000 1.129 4 F CA -2.432 55.494 58.000 -0.123 0.000 1.074 4 F CB 0.629 39.532 39.000 -0.161 0.000 1.432 4 F HN 0.457 nan 8.300 nan 0.000 0.502 5 R N -0.155 120.411 120.500 0.111 0.000 2.888 5 R HA 0.727 5.067 4.340 -0.000 0.000 0.264 5 R C -1.831 174.421 176.300 -0.080 0.000 1.045 5 R CA -0.823 55.159 56.100 -0.196 0.000 0.962 5 R CB 1.743 31.976 30.300 -0.112 0.000 1.210 5 R HN 0.686 nan 8.270 nan 0.000 0.479 6 F N -0.160 119.665 119.950 -0.208 0.000 2.556 6 F HA 0.515 5.042 4.527 -0.000 0.000 0.327 6 F C 0.680 176.326 175.800 -0.256 0.000 1.059 6 F CA -1.472 56.369 58.000 -0.266 0.000 0.953 6 F CB 1.717 40.579 39.000 -0.230 0.000 1.227 6 F HN 0.622 nan 8.300 nan 0.000 0.478 7 C N 1.957 121.161 119.300 -0.159 0.000 2.536 7 C HA 0.587 5.047 4.460 -0.000 0.000 0.396 7 C C 0.706 175.421 174.990 -0.457 0.000 1.279 7 C CA -1.114 57.551 59.018 -0.588 0.000 2.148 7 C CB 0.269 27.548 27.740 -0.767 0.000 2.584 7 C HN 1.016 nan 8.230 nan 0.000 0.579 8 R N 2.924 123.102 120.500 -0.538 0.000 3.160 8 R HA 0.352 4.692 4.340 -0.000 0.000 0.266 8 R C 0.774 176.983 176.300 -0.152 0.000 1.167 8 R CA 0.272 56.251 56.100 -0.202 0.000 1.124 8 R CB -0.065 30.207 30.300 -0.048 0.000 1.034 8 R HN 0.806 nan 8.270 nan 0.000 0.536 9 D N -1.632 118.749 120.400 -0.032 0.000 4.473 9 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 9 D C -0.004 176.288 176.300 -0.014 0.000 0.853 9 D CA 1.938 55.940 54.000 0.004 0.000 1.930 9 D CB -1.318 39.509 40.800 0.046 0.000 1.102 9 D HN 0.772 nan 8.370 nan 0.000 0.417 10 C N 1.471 120.750 119.300 -0.034 0.000 2.294 10 C HA 0.593 5.053 4.460 -0.000 0.000 0.319 10 C C 0.302 175.261 174.990 -0.052 0.000 1.164 10 C CA -1.368 57.633 59.018 -0.029 0.000 1.497 10 C CB 0.344 28.076 27.740 -0.013 0.000 2.061 10 C HN 0.403 nan 8.230 nan 0.000 0.438 11 N N 4.085 122.765 118.700 -0.033 0.000 2.394 11 N HA 0.093 4.833 4.740 -0.000 0.000 0.288 11 N C -0.108 175.362 175.510 -0.067 0.000 1.272 11 N CA 0.915 53.961 53.050 -0.007 0.000 1.004 11 N CB -0.205 38.314 38.487 0.053 0.000 1.393 11 N HN 0.897 nan 8.380 nan 0.000 0.488 12 N N 0.894 119.535 118.700 -0.098 0.000 3.455 12 N HA 0.300 5.040 4.740 -0.000 0.000 0.358 12 N C -0.778 174.563 175.510 -0.282 0.000 1.580 12 N CA -0.812 52.127 53.050 -0.186 0.000 0.692 12 N CB 0.594 39.027 38.487 -0.090 0.000 1.978 12 N HN 0.240 nan 8.380 nan 0.000 0.651 13 M N 1.560 120.969 119.600 -0.319 0.000 2.255 13 M HA 0.364 4.844 4.480 -0.000 0.000 0.336 13 M C -1.461 174.607 176.300 -0.388 0.000 1.135 13 M CA 0.090 55.080 55.300 -0.516 0.000 1.145 13 M CB 0.423 32.577 32.600 -0.743 0.000 1.473 13 M HN 0.312 nan 8.290 nan 0.000 0.462 14 L N 6.036 126.997 121.223 -0.438 0.000 2.356 14 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 14 L C -1.398 175.370 176.870 -0.170 0.000 1.029 14 L CA -0.793 53.947 54.840 -0.167 0.000 0.897 14 L CB -0.167 41.831 42.059 -0.102 0.000 1.256 14 L HN 0.635 nan 8.230 nan 0.000 0.444 15 Y N 3.293 123.602 120.300 0.015 0.000 2.377 15 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 15 Y C -1.828 174.186 175.900 0.191 0.000 1.108 15 Y CA -2.826 55.310 58.100 0.061 0.000 1.308 15 Y CB -0.108 38.377 38.460 0.041 0.000 1.216 15 Y HN 0.358 nan 8.280 nan 0.000 0.518 16 P HA 0.253 nan 4.420 nan 0.000 0.279 16 P C -0.445 177.008 177.300 0.254 0.000 1.239 16 P CA -0.263 63.114 63.100 0.462 0.000 0.789 16 P CB 1.402 33.420 31.700 0.530 0.000 0.933 17 R N 1.161 121.764 120.500 0.171 0.000 2.888 17 R HA 0.496 4.836 4.340 -0.000 0.000 0.264 17 R C -0.319 176.008 176.300 0.045 0.000 1.045 17 R CA -0.857 55.301 56.100 0.096 0.000 0.962 17 R CB 1.723 32.073 30.300 0.083 0.000 1.210 17 R HN 0.561 nan 8.270 nan 0.000 0.479 18 E N 0.752 120.970 120.200 0.029 0.000 2.212 18 E HA 0.097 4.447 4.350 -0.000 0.000 0.268 18 E C -1.066 175.533 176.600 -0.002 0.000 0.902 18 E CA -0.457 55.947 56.400 0.008 0.000 0.779 18 E CB 1.524 31.233 29.700 0.015 0.000 1.172 18 E HN 0.330 nan 8.360 nan 0.000 0.409 19 D N 4.475 124.866 120.400 -0.015 0.000 2.558 19 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 19 D C 0.640 176.934 176.300 -0.010 0.000 1.143 19 D CA 0.114 54.104 54.000 -0.015 0.000 1.010 19 D CB 0.297 41.082 40.800 -0.025 0.000 1.068 19 D HN 0.455 nan 8.370 nan 0.000 0.511 20 K N 1.678 122.075 120.400 -0.004 0.000 2.005 20 K HA -0.315 4.005 4.320 -0.000 0.000 0.229 20 K C 1.704 178.302 176.600 -0.004 0.000 1.050 20 K CA 1.819 58.105 56.287 -0.001 0.000 0.994 20 K CB -0.182 32.318 32.500 0.000 0.000 0.736 20 K HN 0.417 nan 8.250 nan 0.000 0.448 21 E N 1.004 121.201 120.200 -0.005 0.000 2.005 21 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 21 E C 1.830 178.425 176.600 -0.007 0.000 1.010 21 E CA 1.570 57.967 56.400 -0.006 0.000 0.825 21 E CB -0.066 29.630 29.700 -0.006 0.000 0.769 21 E HN 0.302 nan 8.360 nan 0.000 0.456 22 N N 1.075 119.769 118.700 -0.010 0.000 2.453 22 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 22 N C -0.300 175.202 175.510 -0.013 0.000 1.041 22 N CA 0.795 53.837 53.050 -0.012 0.000 0.900 22 N CB -0.361 38.117 38.487 -0.016 0.000 0.961 22 N HN 0.203 nan 8.380 nan 0.000 0.443 23 N N 0.506 119.198 118.700 -0.013 0.000 2.531 23 N HA -0.165 4.575 4.740 -0.000 0.000 0.279 23 N C -1.014 174.484 175.510 -0.020 0.000 1.267 23 N CA 0.586 53.629 53.050 -0.013 0.000 0.663 23 N CB -0.705 37.777 38.487 -0.009 0.000 0.886 23 N HN 0.566 nan 8.380 nan 0.000 0.544 24 R N -1.455 119.029 120.500 -0.028 0.000 2.739 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.266 24 R C -1.625 174.637 176.300 -0.065 0.000 1.044 24 R CA -1.161 54.912 56.100 -0.045 0.000 0.885 24 R CB 0.551 30.823 30.300 -0.048 0.000 1.260 24 R HN 0.050 nan 8.270 nan 0.000 0.477 25 L N 2.032 123.193 121.223 -0.103 0.000 2.349 25 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 25 L C -1.242 175.485 176.870 -0.239 0.000 1.115 25 L CA -0.010 54.732 54.840 -0.163 0.000 0.820 25 L CB 0.927 42.853 42.059 -0.222 0.000 1.135 25 L HN 0.664 nan 8.230 nan 0.000 0.445 26 L N 6.316 127.421 121.223 -0.198 0.000 2.406 26 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 26 L C -0.768 176.080 176.870 -0.037 0.000 0.982 26 L CA -0.353 54.398 54.840 -0.149 0.000 0.843 26 L CB 1.174 43.207 42.059 -0.044 0.000 1.225 26 L HN 0.520 nan 8.230 nan 0.000 0.412 27 F N 2.235 122.245 119.950 0.099 0.000 2.418 27 F HA 0.272 4.799 4.527 -0.000 0.000 0.341 27 F C 0.993 176.889 175.800 0.160 0.000 1.120 27 F CA -0.149 57.928 58.000 0.127 0.000 1.232 27 F CB 1.123 40.198 39.000 0.126 0.000 1.175 27 F HN 0.604 nan 8.300 nan 0.000 0.569 28 E N 0.706 121.144 120.200 0.396 0.000 2.780 28 E HA 0.630 4.980 4.350 -0.000 0.000 0.152 28 E C -1.547 175.259 176.600 0.343 0.000 0.820 28 E CA -0.868 55.733 56.400 0.336 0.000 0.902 28 E CB 1.995 31.832 29.700 0.227 0.000 2.035 28 E HN 0.580 nan 8.360 nan 0.000 0.384 29 C N -0.327 119.151 119.300 0.296 0.000 3.113 29 C HA 0.563 5.023 4.460 -0.000 0.000 0.376 29 C C -0.896 174.185 174.990 0.152 0.000 1.077 29 C CA -0.509 58.675 59.018 0.276 0.000 1.253 29 C CB 1.258 29.117 27.740 0.200 0.000 1.637 29 C HN 0.817 nan 8.230 nan 0.000 0.535 30 R N 2.541 123.092 120.500 0.085 0.000 2.609 30 R HA 0.251 4.591 4.340 -0.000 0.000 0.326 30 R C 0.453 176.754 176.300 0.001 0.000 1.090 30 R CA 0.148 56.216 56.100 -0.052 0.000 1.072 30 R CB 0.389 30.521 30.300 -0.280 0.000 1.330 30 R HN 0.808 nan 8.270 nan 0.000 0.572 31 T N -0.653 113.933 114.554 0.054 0.000 3.296 31 T HA 0.228 4.578 4.350 -0.000 0.000 0.285 31 T C -0.102 174.624 174.700 0.044 0.000 1.014 31 T CA -0.246 61.877 62.100 0.038 0.000 0.920 31 T CB -0.306 68.584 68.868 0.037 0.000 1.143 31 T HN 0.507 nan 8.240 nan 0.000 0.522 32 C N -1.479 117.854 119.300 0.056 0.000 2.920 32 C HA 0.303 4.763 4.460 -0.000 0.000 0.282 32 C C 0.974 176.016 174.990 0.087 0.000 1.256 32 C CA -0.430 58.629 59.018 0.069 0.000 1.193 32 C CB 0.451 28.245 27.740 0.089 0.000 1.326 32 C HN 0.050 nan 8.230 nan 0.000 0.429 33 S N -0.895 114.862 115.700 0.096 0.000 2.503 33 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 33 S C 0.344 175.015 174.600 0.118 0.000 1.003 33 S CA 0.476 58.725 58.200 0.082 0.000 0.910 33 S CB -0.388 62.839 63.200 0.046 0.000 0.790 33 S HN 0.883 nan 8.310 nan 0.000 0.514 34 Y N 2.693 123.015 120.300 0.037 0.000 3.073 34 Y HA 0.025 4.575 4.550 -0.000 0.000 0.344 34 Y C -0.084 175.852 175.900 0.059 0.000 1.277 34 Y CA 0.541 58.669 58.100 0.046 0.000 1.534 34 Y CB 0.286 38.777 38.460 0.052 0.000 1.273 34 Y HN -0.076 nan 8.280 nan 0.000 0.633 35 V N 3.693 123.317 119.914 -0.483 0.000 3.203 35 V HA 0.529 4.649 4.120 -0.000 0.000 0.305 35 V C -1.309 174.561 176.094 -0.374 0.000 1.361 35 V CA -0.568 61.640 62.300 -0.154 0.000 1.066 35 V CB 2.379 34.147 31.823 -0.091 0.000 1.085 35 V HN 0.818 nan 8.190 nan 0.000 0.456 36 E N -0.192 119.989 120.200 -0.031 0.000 2.552 36 E HA 0.274 4.624 4.350 -0.000 0.000 0.297 36 E C -1.028 175.591 176.600 0.031 0.000 1.038 36 E CA -0.770 55.633 56.400 0.006 0.000 0.856 36 E CB 1.205 31.012 29.700 0.179 0.000 1.222 36 E HN 0.768 nan 8.360 nan 0.000 0.422 37 E N 2.604 122.790 120.200 -0.025 0.000 2.418 37 E HA 0.256 4.606 4.350 -0.000 0.000 0.261 37 E C -0.189 176.325 176.600 -0.142 0.000 1.070 37 E CA 0.029 56.379 56.400 -0.082 0.000 0.931 37 E CB 0.704 30.367 29.700 -0.060 0.000 0.954 37 E HN 0.655 nan 8.360 nan 0.000 0.439 38 A N 3.122 125.757 122.820 -0.309 0.000 2.561 38 A HA 0.144 4.464 4.320 -0.000 0.000 0.251 38 A C 1.161 178.659 177.584 -0.144 0.000 1.062 38 A CA 0.543 52.279 52.037 -0.502 0.000 0.761 38 A CB 0.072 18.787 19.000 -0.475 0.000 0.986 38 A HN 0.817 nan 8.150 nan 0.000 0.510 39 G N 1.145 109.981 108.800 0.060 0.000 2.422 39 G HA2 0.234 4.194 3.960 -0.000 0.000 0.218 39 G HA3 0.234 4.194 3.960 -0.000 0.000 0.218 39 G C 0.712 175.678 174.900 0.111 0.000 1.140 39 G CA 1.254 46.446 45.100 0.154 0.000 0.775 39 G HN 1.239 nan 8.290 nan 0.000 0.545 40 S N -1.219 114.557 115.700 0.127 0.000 2.565 40 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 40 S C -2.194 172.455 174.600 0.083 0.000 1.153 40 S CA -0.630 57.628 58.200 0.096 0.000 0.835 40 S CB 1.963 65.236 63.200 0.121 0.000 1.122 40 S HN -0.075 nan 8.310 nan 0.000 0.462 41 P HA 0.099 nan 4.420 nan 0.000 0.233 41 P C 0.480 177.833 177.300 0.088 0.000 1.167 41 P CA 0.200 63.328 63.100 0.047 0.000 0.770 41 P CB -0.104 31.612 31.700 0.026 0.000 0.837 42 L N 1.317 122.606 121.223 0.111 0.000 2.415 42 L HA 0.062 4.402 4.340 -0.000 0.000 0.269 42 L C 1.349 178.333 176.870 0.190 0.000 1.244 42 L CA 0.067 54.975 54.840 0.114 0.000 1.113 42 L CB -0.633 41.475 42.059 0.083 0.000 1.352 42 L HN -0.316 nan 8.230 nan 0.000 0.433 43 V N 4.260 124.304 119.914 0.217 0.000 2.380 43 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 43 V C 0.492 176.786 176.094 0.333 0.000 1.063 43 V CA 2.018 64.504 62.300 0.310 0.000 1.055 43 V CB -1.314 30.678 31.823 0.283 0.000 0.657 43 V HN 0.843 nan 8.190 nan 0.000 0.455 44 Y N -0.918 119.447 120.300 0.109 0.000 2.638 44 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 44 Y C -0.938 175.003 175.900 0.069 0.000 1.182 44 Y CA -1.922 56.225 58.100 0.077 0.000 1.102 44 Y CB 0.866 39.374 38.460 0.080 0.000 1.343 44 Y HN 0.062 nan 8.280 nan 0.000 0.463 45 R N 2.801 123.168 120.500 -0.222 0.000 2.795 45 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 45 R C -0.910 175.270 176.300 -0.200 0.000 0.981 45 R CA -0.471 55.413 56.100 -0.360 0.000 0.917 45 R CB 1.651 31.895 30.300 -0.094 0.000 1.202 45 R HN 1.041 nan 8.270 nan 0.000 0.469 46 H N 1.132 120.061 119.070 -0.234 0.000 2.315 46 H HA 0.240 4.796 4.556 -0.000 0.000 0.318 46 H C -0.759 174.575 175.328 0.011 0.000 1.068 46 H CA 1.302 57.343 56.048 -0.012 0.000 1.465 46 H CB 0.406 30.146 29.762 -0.037 0.000 1.475 46 H HN 0.741 nan 8.280 nan 0.000 0.597 47 E N -0.378 119.923 120.200 0.168 0.000 6.582 47 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 47 E C -0.370 176.312 176.600 0.137 0.000 1.234 47 E CA 0.242 56.700 56.400 0.096 0.000 1.476 47 E CB -0.852 28.869 29.700 0.036 0.000 0.955 47 E HN 0.511 nan 8.360 nan 0.000 0.300 48 L N 4.288 125.591 121.223 0.132 0.000 2.185 48 L HA 0.199 4.539 4.340 -0.000 0.000 0.198 48 L C 1.599 178.507 176.870 0.062 0.000 1.079 48 L CA 0.513 55.423 54.840 0.118 0.000 0.780 48 L CB 0.043 42.152 42.059 0.083 0.000 0.955 48 L HN 0.543 nan 8.230 nan 0.000 0.462 49 I N 0.850 121.446 120.570 0.043 0.000 2.293 49 I HA 0.019 4.189 4.170 -0.000 0.000 0.280 49 I C 0.159 176.293 176.117 0.028 0.000 1.075 49 I CA -0.297 61.021 61.300 0.030 0.000 1.702 49 I CB -0.616 37.399 38.000 0.024 0.000 1.477 49 I HN 0.144 nan 8.210 nan 0.000 0.733 50 T N 2.222 116.791 114.554 0.026 0.000 2.856 50 T HA -0.031 4.319 4.350 -0.000 0.000 0.329 50 T C 0.902 175.615 174.700 0.020 0.000 1.094 50 T CA 0.506 62.617 62.100 0.019 0.000 1.112 50 T CB 0.500 69.373 68.868 0.009 0.000 1.009 50 T HN 0.494 nan 8.240 nan 0.000 0.550 51 N N -0.265 118.448 118.700 0.022 0.000 2.039 51 N HA 0.184 4.924 4.740 -0.000 0.000 0.228 51 N C -0.305 175.227 175.510 0.035 0.000 1.369 51 N CA -0.234 52.837 53.050 0.036 0.000 0.806 51 N CB 0.299 38.816 38.487 0.049 0.000 1.190 51 N HN 0.686 nan 8.380 nan 0.000 0.506 52 I N -1.770 118.809 120.570 0.016 0.000 2.337 52 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 52 I C 0.950 177.062 176.117 -0.008 0.000 1.046 52 I CA 0.033 61.339 61.300 0.010 0.000 1.324 52 I CB 0.449 38.448 38.000 -0.001 0.000 1.409 52 I HN 0.132 nan 8.210 nan 0.000 0.494 53 G N 3.661 112.458 108.800 -0.004 0.000 2.227 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.168 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.168 53 G C 0.572 175.425 174.900 -0.078 0.000 1.006 53 G CA 0.115 45.190 45.100 -0.042 0.000 0.684 53 G HN 0.711 nan 8.290 nan 0.000 0.489 54 E N -0.029 120.158 120.200 -0.021 0.000 2.208 54 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 54 E C 1.720 178.188 176.600 -0.219 0.000 1.014 54 E CA 1.732 58.103 56.400 -0.048 0.000 0.819 54 E CB -0.083 29.786 29.700 0.281 0.000 0.735 54 E HN 0.517 nan 8.360 nan 0.000 0.469 55 T N -0.961 113.584 114.554 -0.015 0.000 3.087 55 T HA 0.326 4.676 4.350 -0.000 0.000 0.283 55 T C 0.102 174.811 174.700 0.016 0.000 0.956 55 T CA 0.122 62.257 62.100 0.057 0.000 0.894 55 T CB 0.767 69.858 68.868 0.372 0.000 1.160 55 T HN 0.224 nan 8.240 nan 0.000 0.532 56 A N 1.241 124.034 122.820 -0.046 0.000 2.653 56 A HA 0.410 4.730 4.320 -0.000 0.000 0.227 56 A C 1.291 178.852 177.584 -0.038 0.000 1.066 56 A CA 0.951 52.966 52.037 -0.036 0.000 0.771 56 A CB -0.909 18.052 19.000 -0.066 0.000 0.980 56 A HN 1.399 nan 8.150 nan 0.000 0.507 57 G N -0.653 108.145 108.800 -0.003 0.000 2.686 57 G HA2 0.208 4.168 3.960 -0.000 0.000 0.211 57 G HA3 0.208 4.168 3.960 -0.000 0.000 0.211 57 G C -0.453 174.487 174.900 0.066 0.000 0.829 57 G CA -0.043 45.063 45.100 0.010 0.000 0.993 57 G HN 1.949 nan 8.290 nan 0.000 0.330 58 V N 4.157 124.118 119.914 0.077 0.000 2.944 58 V HA 0.226 4.346 4.120 -0.000 0.000 0.259 58 V C 0.812 176.950 176.094 0.073 0.000 0.849 58 V CA -0.326 62.038 62.300 0.106 0.000 0.976 58 V CB 1.060 32.965 31.823 0.136 0.000 0.997 58 V HN 0.854 nan 8.190 nan 0.000 0.498 59 V N 1.932 121.881 119.914 0.059 0.000 3.766 59 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 59 V C 1.623 177.745 176.094 0.048 0.000 1.055 59 V CA 0.116 62.443 62.300 0.045 0.000 1.060 59 V CB 0.855 32.699 31.823 0.036 0.000 1.210 59 V HN 0.803 nan 8.190 nan 0.000 0.457 60 Q N 0.010 119.833 119.800 0.039 0.000 2.389 60 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 60 Q C 1.367 177.388 176.000 0.035 0.000 0.944 60 Q CA 1.243 57.069 55.803 0.038 0.000 0.908 60 Q CB -0.169 28.588 28.738 0.033 0.000 1.002 60 Q HN 0.780 nan 8.270 nan 0.000 0.493 61 D N 0.241 120.661 120.400 0.033 0.000 2.363 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 61 D C 1.339 177.659 176.300 0.035 0.000 1.020 61 D CA 0.134 54.152 54.000 0.030 0.000 0.892 61 D CB 0.060 40.876 40.800 0.026 0.000 0.900 61 D HN 0.392 nan 8.370 nan 0.000 0.531 62 I N 0.869 121.465 120.570 0.042 0.000 2.874 62 I HA -0.176 3.994 4.170 -0.000 0.000 0.271 62 I C 1.390 177.527 176.117 0.033 0.000 1.263 62 I CA 0.932 62.261 61.300 0.048 0.000 1.443 62 I CB 0.088 38.123 38.000 0.057 0.000 1.100 62 I HN -0.086 nan 8.210 nan 0.000 0.480 63 G N -0.821 107.997 108.800 0.030 0.000 3.651 63 G HA2 0.075 4.035 3.960 -0.000 0.000 0.279 63 G HA3 0.075 4.035 3.960 -0.000 0.000 0.279 63 G C 0.999 175.914 174.900 0.026 0.000 1.024 63 G CA 0.459 45.575 45.100 0.026 0.000 0.813 63 G HN 0.488 nan 8.290 nan 0.000 0.518 64 S N -1.530 114.186 115.700 0.026 0.000 2.526 64 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 64 S C 0.336 174.949 174.600 0.022 0.000 1.017 64 S CA -0.212 58.002 58.200 0.023 0.000 0.930 64 S CB 0.401 63.614 63.200 0.021 0.000 0.856 64 S HN 0.085 nan 8.310 nan 0.000 0.497 65 D N 4.577 124.992 120.400 0.025 0.000 2.455 65 D HA 0.177 4.817 4.640 -0.000 0.000 0.234 65 D C -1.223 175.089 176.300 0.021 0.000 1.224 65 D CA -1.615 52.399 54.000 0.023 0.000 0.999 65 D CB 1.280 42.098 40.800 0.030 0.000 1.072 65 D HN 0.207 nan 8.370 nan 0.000 0.514 66 P HA -0.237 nan 4.420 nan 0.000 0.218 66 P C 1.451 178.759 177.300 0.013 0.000 1.146 66 P CA 1.249 64.360 63.100 0.017 0.000 0.813 66 P CB -0.051 31.657 31.700 0.013 0.000 0.778 67 T N -1.325 113.234 114.554 0.008 0.000 2.653 67 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 67 T C 1.203 175.900 174.700 -0.005 0.000 1.035 67 T CA 0.747 62.846 62.100 -0.001 0.000 1.154 67 T CB -1.394 67.472 68.868 -0.004 0.000 0.862 67 T HN 0.014 nan 8.240 nan 0.000 0.441 68 L N 3.559 124.786 121.223 0.007 0.000 2.483 68 L HA 0.279 4.619 4.340 -0.000 0.000 0.276 68 L C -1.502 175.381 176.870 0.021 0.000 1.213 68 L CA -1.877 52.966 54.840 0.004 0.000 0.843 68 L CB 0.063 42.139 42.059 0.029 0.000 1.107 68 L HN 0.237 nan 8.230 nan 0.000 0.487 69 P HA 0.195 nan 4.420 nan 0.000 0.277 69 P C -1.170 176.322 177.300 0.319 0.000 1.276 69 P CA -0.519 62.653 63.100 0.119 0.000 0.788 69 P CB 0.781 32.420 31.700 -0.102 0.000 1.114 70 R N 0.018 120.736 120.500 0.364 0.000 2.561 70 R HA 0.480 4.820 4.340 -0.000 0.000 0.297 70 R C -0.300 175.994 176.300 -0.010 0.000 0.969 70 R CA -0.576 55.620 56.100 0.160 0.000 0.879 70 R CB 1.578 31.930 30.300 0.087 0.000 1.178 70 R HN 0.615 nan 8.270 nan 0.000 0.445 71 S N -0.041 115.482 115.700 -0.294 0.000 2.503 71 S HA 0.328 4.798 4.470 -0.000 0.000 0.301 71 S C 0.321 174.885 174.600 -0.061 0.000 1.087 71 S CA -0.780 57.208 58.200 -0.355 0.000 1.042 71 S CB 1.954 64.722 63.200 -0.720 0.000 1.043 71 S HN 0.602 nan 8.310 nan 0.000 0.489 72 D N 0.666 121.065 120.400 -0.002 0.000 2.369 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 72 D C 0.078 176.404 176.300 0.043 0.000 1.077 72 D CA -0.426 53.592 54.000 0.029 0.000 0.842 72 D CB -0.095 40.719 40.800 0.022 0.000 0.947 72 D HN 0.481 nan 8.370 nan 0.000 0.509 73 R N 2.402 122.936 120.500 0.057 0.000 2.494 73 R HA -0.019 4.321 4.340 -0.000 0.000 0.291 73 R C 0.462 176.759 176.300 -0.005 0.000 0.953 73 R CA 0.352 56.464 56.100 0.021 0.000 1.098 73 R CB 0.035 30.329 30.300 -0.009 0.000 0.911 73 R HN 0.394 nan 8.270 nan 0.000 0.407 74 E N 3.692 123.861 120.200 -0.051 0.000 2.161 74 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 74 E C 0.394 176.859 176.600 -0.224 0.000 1.185 74 E CA -0.691 55.679 56.400 -0.048 0.000 0.938 74 E CB -0.090 29.623 29.700 0.023 0.000 1.023 74 E HN 0.600 nan 8.360 nan 0.000 0.433 75 C N 2.850 121.926 119.300 -0.373 0.000 2.740 75 C HA -0.008 4.452 4.460 -0.000 0.000 0.399 75 C C -0.905 173.714 174.990 -0.619 0.000 1.257 75 C CA -0.951 57.559 59.018 -0.845 0.000 1.844 75 C CB -0.149 27.347 27.740 -0.407 0.000 2.682 75 C HN 0.625 nan 8.230 nan 0.000 0.661 76 P HA -0.102 nan 4.420 nan 0.000 0.216 76 P C 1.264 178.297 177.300 -0.445 0.000 1.150 76 P CA 2.087 64.975 63.100 -0.352 0.000 0.843 76 P CB 0.062 31.706 31.700 -0.093 0.000 0.787 77 K N -1.144 118.945 120.400 -0.517 0.000 2.253 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.225 77 K C 1.484 177.736 176.600 -0.581 0.000 1.037 77 K CA 0.994 56.964 56.287 -0.530 0.000 0.928 77 K CB -0.827 31.386 32.500 -0.478 0.000 1.057 77 K HN 0.117 nan 8.250 nan 0.000 0.462 78 C N 3.087 122.164 119.300 -0.371 0.000 2.327 78 C HA 0.247 4.707 4.460 -0.000 0.000 0.401 78 C C 0.274 175.162 174.990 -0.169 0.000 1.297 78 C CA -0.758 58.119 59.018 -0.235 0.000 1.628 78 C CB -2.397 25.271 27.740 -0.119 0.000 1.787 78 C HN 0.411 nan 8.230 nan 0.000 0.590 79 H N 1.085 120.084 119.070 -0.118 0.000 2.088 79 H HA -0.146 4.410 4.556 -0.000 0.000 0.338 79 H C 0.912 176.192 175.328 -0.080 0.000 0.918 79 H CA 1.474 57.453 56.048 -0.116 0.000 1.106 79 H CB -1.071 28.634 29.762 -0.095 0.000 1.549 79 H HN 0.728 nan 8.280 nan 0.000 0.356 80 S N 0.035 115.735 115.700 0.001 0.000 2.624 80 S HA 0.360 4.830 4.470 -0.000 0.000 0.263 80 S C 1.424 176.042 174.600 0.030 0.000 1.287 80 S CA -0.643 57.570 58.200 0.021 0.000 0.990 80 S CB 1.410 64.626 63.200 0.025 0.000 0.950 80 S HN 0.459 nan 8.310 nan 0.000 0.561 81 R N 0.589 121.111 120.500 0.036 0.000 2.727 81 R HA 0.246 4.586 4.340 -0.000 0.000 0.410 81 R C -0.791 175.536 176.300 0.044 0.000 1.101 81 R CA -0.009 56.114 56.100 0.038 0.000 1.045 81 R CB 0.498 30.812 30.300 0.024 0.000 1.380 81 R HN 0.566 nan 8.270 nan 0.000 0.587 82 E N 1.572 121.807 120.200 0.058 0.000 2.402 82 E HA 0.295 4.645 4.350 -0.000 0.000 0.244 82 E C -1.004 175.641 176.600 0.076 0.000 0.945 82 E CA -0.485 55.947 56.400 0.053 0.000 0.774 82 E CB 1.266 30.993 29.700 0.044 0.000 1.296 82 E HN 0.166 nan 8.360 nan 0.000 0.414 83 N N 1.093 119.827 118.700 0.058 0.000 2.525 83 N HA 0.400 5.140 4.740 -0.000 0.000 0.270 83 N C -1.523 173.962 175.510 -0.042 0.000 1.321 83 N CA -0.616 52.462 53.050 0.048 0.000 0.797 83 N CB 2.641 41.217 38.487 0.149 0.000 1.529 83 N HN 0.175 nan 8.380 nan 0.000 0.491 84 V N 2.501 122.371 119.914 -0.073 0.000 2.462 84 V HA 0.517 4.637 4.120 -0.000 0.000 0.288 84 V C -0.866 175.151 176.094 -0.129 0.000 1.020 84 V CA -0.682 61.604 62.300 -0.024 0.000 0.857 84 V CB -0.162 31.653 31.823 -0.013 0.000 1.013 84 V HN 0.631 nan 8.190 nan 0.000 0.431 85 F N 6.074 125.715 119.950 -0.515 0.000 2.364 85 F HA 0.970 5.497 4.527 -0.000 0.000 0.316 85 F C -0.287 175.230 175.800 -0.471 0.000 1.133 85 F CA -0.808 56.745 58.000 -0.745 0.000 1.051 85 F CB 1.047 39.397 39.000 -1.083 0.000 1.342 85 F HN 0.567 nan 8.300 nan 0.000 0.507 86 F N -1.950 117.916 119.950 -0.141 0.000 3.332 86 F HA 0.446 4.973 4.527 -0.000 0.000 0.327 86 F C -1.797 173.877 175.800 -0.209 0.000 1.128 86 F CA -2.008 55.855 58.000 -0.229 0.000 0.854 86 F CB 0.465 39.349 39.000 -0.193 0.000 1.500 86 F HN 0.579 nan 8.300 nan 0.000 0.485 87 Q N -0.044 119.780 119.800 0.040 0.000 2.252 87 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 87 Q C -0.542 175.156 176.000 -0.503 0.000 1.020 87 Q CA -1.309 54.414 55.803 -0.134 0.000 0.913 87 Q CB 1.688 30.355 28.738 -0.118 0.000 1.286 87 Q HN 0.721 nan 8.270 nan 0.000 0.480 88 S N 0.600 116.021 115.700 -0.465 0.000 2.575 88 S HA -0.074 4.396 4.470 -0.000 0.000 0.295 88 S C 0.792 175.116 174.600 -0.460 0.000 1.267 88 S CA -0.144 57.720 58.200 -0.559 0.000 1.074 88 S CB 0.335 63.409 63.200 -0.211 0.000 0.829 88 S HN 0.464 nan 8.310 nan 0.000 0.497 89 Q N 2.644 122.125 119.800 -0.532 0.000 2.436 89 Q HA -0.036 4.304 4.340 -0.000 0.000 0.209 89 Q C 0.783 176.638 176.000 -0.242 0.000 0.965 89 Q CA 0.484 56.043 55.803 -0.407 0.000 0.910 89 Q CB -0.206 28.276 28.738 -0.426 0.000 0.980 89 Q HN 0.828 nan 8.270 nan 0.000 0.491 90 Q N 2.045 121.728 119.800 -0.194 0.000 2.301 90 Q HA -0.016 4.324 4.340 -0.000 0.000 0.262 90 Q C -0.315 175.622 176.000 -0.105 0.000 1.168 90 Q CA -0.157 55.576 55.803 -0.117 0.000 0.908 90 Q CB 0.424 29.117 28.738 -0.075 0.000 1.348 90 Q HN -0.095 nan 8.270 nan 0.000 0.441 91 R N 3.990 124.432 120.500 -0.097 0.000 4.980 91 R HA 0.084 4.424 4.340 -0.000 0.000 0.190 91 R C -0.441 175.825 176.300 -0.056 0.000 2.095 91 R CA 0.250 56.301 56.100 -0.081 0.000 1.717 91 R CB -0.664 29.590 30.300 -0.078 0.000 1.337 91 R HN 0.469 nan 8.270 nan 0.000 0.820 92 R N 0.505 120.976 120.500 -0.048 0.000 2.255 92 R HA 0.134 4.474 4.340 -0.000 0.000 0.326 92 R C 0.736 177.021 176.300 -0.025 0.000 0.986 92 R CA -0.491 55.591 56.100 -0.030 0.000 0.847 92 R CB 1.124 31.412 30.300 -0.020 0.000 1.111 92 R HN -0.013 nan 8.270 nan 0.000 0.452 93 K N 1.344 121.731 120.400 -0.021 0.000 2.163 93 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 93 K C 1.148 177.742 176.600 -0.010 0.000 1.048 93 K CA 2.294 58.571 56.287 -0.016 0.000 0.928 93 K CB -0.051 32.442 32.500 -0.012 0.000 0.716 93 K HN 0.675 nan 8.250 nan 0.000 0.459 94 D N 0.214 120.611 120.400 -0.005 0.000 2.178 94 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 94 D C 0.286 176.589 176.300 0.005 0.000 0.974 94 D CA 0.655 54.656 54.000 0.002 0.000 0.841 94 D CB -0.878 39.925 40.800 0.006 0.000 0.953 94 D HN 0.057 nan 8.370 nan 0.000 0.478 95 T N 1.312 115.866 114.554 -0.000 0.000 2.785 95 T HA 0.025 4.375 4.350 -0.000 0.000 0.339 95 T C 0.793 175.503 174.700 0.017 0.000 1.047 95 T CA 0.750 62.852 62.100 0.005 0.000 1.135 95 T CB 0.537 69.394 68.868 -0.018 0.000 1.085 95 T HN 0.412 nan 8.240 nan 0.000 0.510 96 S N 0.970 116.693 115.700 0.039 0.000 2.758 96 S HA 0.605 5.075 4.470 -0.000 0.000 0.292 96 S C 0.133 174.770 174.600 0.061 0.000 1.131 96 S CA -1.108 57.124 58.200 0.053 0.000 0.997 96 S CB 1.067 64.312 63.200 0.075 0.000 1.111 96 S HN 0.632 nan 8.310 nan 0.000 0.552 97 M N 1.800 121.441 119.600 0.070 0.000 3.043 97 M HA 0.310 4.790 4.480 -0.000 0.000 0.309 97 M C -1.220 175.153 176.300 0.122 0.000 1.202 97 M CA -0.319 55.025 55.300 0.073 0.000 0.869 97 M CB 0.737 33.362 32.600 0.042 0.000 1.327 97 M HN 0.363 nan 8.290 nan 0.000 0.524 98 V N 1.339 121.366 119.914 0.189 0.000 2.644 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 98 V C 0.325 176.651 176.094 0.386 0.000 1.053 98 V CA -0.787 61.656 62.300 0.238 0.000 0.987 98 V CB 1.692 33.631 31.823 0.194 0.000 1.006 98 V HN 0.429 nan 8.190 nan 0.000 0.472 99 L N 2.725 124.177 121.223 0.381 0.000 2.399 99 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 99 L C -1.016 176.225 176.870 0.617 0.000 1.089 99 L CA -0.332 54.778 54.840 0.450 0.000 0.802 99 L CB 0.731 42.917 42.059 0.211 0.000 1.180 99 L HN 0.411 nan 8.230 nan 0.000 0.454 100 F N 1.239 121.234 119.950 0.074 0.000 2.460 100 F HA 0.481 5.008 4.527 -0.000 0.000 0.341 100 F C -0.368 175.242 175.800 -0.317 0.000 1.130 100 F CA -0.933 57.085 58.000 0.031 0.000 0.962 100 F CB 1.051 40.199 39.000 0.247 0.000 1.171 100 F HN 0.070 nan 8.300 nan 0.000 0.436 101 F N 2.457 122.076 119.950 -0.551 0.000 2.420 101 F HA 0.614 5.141 4.527 -0.000 0.000 0.342 101 F C -0.005 175.438 175.800 -0.595 0.000 1.113 101 F CA -1.511 56.039 58.000 -0.750 0.000 1.059 101 F CB 1.354 39.555 39.000 -1.333 0.000 1.128 101 F HN -0.006 nan 8.300 nan 0.000 0.475 102 V N 3.166 122.981 119.914 -0.163 0.000 2.350 102 V HA 0.158 4.278 4.120 -0.000 0.000 0.285 102 V C -0.086 176.064 176.094 0.093 0.000 1.014 102 V CA -1.092 61.197 62.300 -0.020 0.000 0.831 102 V CB 1.379 33.166 31.823 -0.060 0.000 1.000 102 V HN 1.009 nan 8.190 nan 0.000 0.433 103 C N 6.108 125.546 119.300 0.231 0.000 2.538 103 C HA 0.087 4.547 4.460 -0.000 0.000 0.408 103 C C 1.855 176.915 174.990 0.116 0.000 1.421 103 C CA 0.075 59.221 59.018 0.213 0.000 1.642 103 C CB -0.805 27.072 27.740 0.228 0.000 2.553 103 C HN 0.891 nan 8.230 nan 0.000 0.604 104 L N 4.606 125.881 121.223 0.087 0.000 2.509 104 L HA 0.074 4.414 4.340 -0.000 0.000 0.222 104 L C 1.755 178.655 176.870 0.050 0.000 1.123 104 L CA 0.609 55.483 54.840 0.058 0.000 0.856 104 L CB -0.341 41.746 42.059 0.046 0.000 0.985 104 L HN 0.740 nan 8.230 nan 0.000 0.456 105 S N -0.721 115.011 115.700 0.053 0.000 2.537 105 S HA 0.173 4.643 4.470 -0.000 0.000 0.246 105 S C 0.688 175.305 174.600 0.029 0.000 1.036 105 S CA 0.113 58.333 58.200 0.034 0.000 1.041 105 S CB -0.006 63.208 63.200 0.023 0.000 0.799 105 S HN 0.668 nan 8.310 nan 0.000 0.456 106 C N -2.703 116.625 119.300 0.046 0.000 6.108 106 C HA 0.182 4.642 4.460 -0.000 0.000 0.240 106 C C 0.163 175.197 174.990 0.073 0.000 0.735 106 C CA 0.076 59.120 59.018 0.043 0.000 2.326 106 C CB -0.878 26.873 27.740 0.019 0.000 1.465 106 C HN 0.405 nan 8.230 nan 0.000 0.352 107 S N 1.357 117.121 115.700 0.106 0.000 4.051 107 S HA -0.051 4.419 4.470 -0.000 0.000 0.447 107 S C -0.654 174.056 174.600 0.185 0.000 0.867 107 S CA 1.029 59.302 58.200 0.121 0.000 1.246 107 S CB -1.765 61.487 63.200 0.087 0.000 0.825 107 S HN 1.413 nan 8.310 nan 0.000 0.579 108 H N 1.011 120.145 119.070 0.107 0.000 2.492 108 H HA 0.706 5.262 4.556 -0.000 0.000 0.345 108 H C -0.104 175.351 175.328 0.212 0.000 1.136 108 H CA -0.852 55.276 56.048 0.134 0.000 1.202 108 H CB 0.653 30.479 29.762 0.107 0.000 1.524 108 H HN 0.415 nan 8.280 nan 0.000 0.506 109 I N 7.384 127.796 120.570 -0.263 0.000 2.377 109 I HA 0.165 4.335 4.170 -0.000 0.000 0.282 109 I C -0.798 175.143 176.117 -0.293 0.000 1.091 109 I CA -0.507 60.683 61.300 -0.183 0.000 1.207 109 I CB -0.463 37.532 38.000 -0.008 0.000 1.429 109 I HN 0.361 nan 8.210 nan 0.000 0.491 110 F N 2.505 122.221 119.950 -0.389 0.000 2.450 110 F HA 0.766 5.293 4.527 -0.000 0.000 0.332 110 F C 0.188 175.885 175.800 -0.171 0.000 1.093 110 F CA -0.566 57.246 58.000 -0.313 0.000 1.003 110 F CB 0.859 39.687 39.000 -0.286 0.000 1.151 110 F HN 0.020 nan 8.300 nan 0.000 0.474 111 T N 0.466 114.926 114.554 -0.157 0.000 2.923 111 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 111 T C 0.675 175.334 174.700 -0.069 0.000 0.995 111 T CA -0.268 61.723 62.100 -0.182 0.000 0.985 111 T CB 1.430 70.103 68.868 -0.326 0.000 1.114 111 T HN 0.742 nan 8.240 nan 0.000 0.548 112 S N -0.680 115.042 115.700 0.036 0.000 2.575 112 S HA 0.153 4.623 4.470 -0.000 0.000 0.237 112 S C 0.094 174.722 174.600 0.047 0.000 0.975 112 S CA -0.559 57.674 58.200 0.055 0.000 0.960 112 S CB -0.157 63.161 63.200 0.197 0.000 0.822 112 S HN 0.619 nan 8.310 nan 0.000 0.472 113 D N 2.367 122.772 120.400 0.007 0.000 2.458 113 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 113 D C -0.094 176.210 176.300 0.008 0.000 1.146 113 D CA 0.554 54.557 54.000 0.006 0.000 0.877 113 D CB 0.719 41.500 40.800 -0.033 0.000 1.176 113 D HN 0.418 nan 8.370 nan 0.000 0.461 114 Q N 2.710 122.521 119.800 0.018 0.000 2.233 114 Q HA 0.205 4.545 4.340 -0.000 0.000 0.340 114 Q C 0.347 176.355 176.000 0.014 0.000 0.899 114 Q CA -0.177 55.636 55.803 0.015 0.000 1.139 114 Q CB 1.011 29.761 28.738 0.021 0.000 1.273 114 Q HN 0.344 nan 8.270 nan 0.000 0.431 115 K N -0.894 119.513 120.400 0.011 0.000 2.648 115 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 115 K C -0.057 176.548 176.600 0.007 0.000 1.721 115 K CA 0.099 56.393 56.287 0.012 0.000 1.183 115 K CB 0.951 33.461 32.500 0.017 0.000 1.618 115 K HN 0.108 nan 8.250 nan 0.000 0.595 116 N N 0.484 119.185 118.700 0.003 0.000 3.102 116 N HA 0.442 5.182 4.740 -0.000 0.000 0.299 116 N C -1.096 174.405 175.510 -0.014 0.000 1.482 116 N CA -0.521 52.527 53.050 -0.003 0.000 0.785 116 N CB 2.019 40.505 38.487 -0.002 0.000 1.680 116 N HN -0.147 nan 8.380 nan 0.000 0.594 117 K N 0.000 120.389 120.400 -0.018 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 117 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 117 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543