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 2wh2_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.595 122.095 120.500 -0.000 0.000 2.215 3 R HA 0.681 5.021 4.340 0.000 0.000 0.336 3 R C -0.163 176.137 176.300 -0.000 0.000 0.996 3 R CA -0.279 55.821 56.100 -0.000 0.000 0.847 3 R CB 0.741 31.041 30.300 0.000 0.000 1.127 3 R HN 0.593 nan 8.270 nan 0.000 0.465 4 A N 6.460 129.279 122.820 -0.001 0.000 2.922 4 A HA 0.138 4.458 4.320 0.000 0.000 0.298 4 A C 0.083 177.666 177.584 -0.001 0.000 1.588 4 A CA -0.615 51.421 52.037 -0.001 0.000 1.288 4 A CB -0.286 18.713 19.000 -0.002 0.000 1.130 4 A HN 0.820 nan 8.150 nan 0.000 0.557 5 K N 0.562 120.962 120.400 0.000 0.000 2.230 5 K HA 0.220 4.540 4.320 0.000 0.000 0.253 5 K C 0.664 177.265 176.600 0.001 0.000 1.008 5 K CA 0.181 56.469 56.287 0.001 0.000 0.910 5 K CB 0.143 32.644 32.500 0.002 0.000 0.994 5 K HN 0.198 nan 8.250 nan 0.000 0.495 6 T N 0.963 115.518 114.554 0.002 0.000 2.580 6 T HA -0.107 4.243 4.350 0.000 0.000 0.265 6 T C 1.245 175.946 174.700 0.001 0.000 1.063 6 T CA 1.750 63.851 62.100 0.001 0.000 1.170 6 T CB -0.974 67.897 68.868 0.006 0.000 0.863 6 T HN 0.987 nan 8.240 nan 0.000 0.418 7 G N 0.373 109.175 108.800 0.004 0.000 2.556 7 G HA2 -0.339 3.621 3.960 0.000 0.000 0.283 7 G HA3 -0.339 3.621 3.960 0.000 0.000 0.283 7 G C 1.015 175.918 174.900 0.006 0.000 1.177 7 G CA 0.261 45.364 45.100 0.004 0.000 0.978 7 G HN 0.406 nan 8.290 nan 0.000 0.554 8 V N 0.952 120.868 119.914 0.003 0.000 2.237 8 V HA -0.204 3.916 4.120 0.000 0.000 0.245 8 V C 3.046 179.140 176.094 -0.000 0.000 1.046 8 V CA 2.914 65.216 62.300 0.003 0.000 1.007 8 V CB -1.017 30.806 31.823 0.000 0.000 0.638 8 V HN 0.990 nan 8.190 nan 0.000 0.445 9 V N -0.001 119.908 119.914 -0.007 0.000 2.316 9 V HA -0.522 3.598 4.120 0.000 0.000 0.247 9 V C 2.408 178.484 176.094 -0.031 0.000 1.028 9 V CA 3.103 65.392 62.300 -0.018 0.000 1.105 9 V CB -1.131 30.679 31.823 -0.021 0.000 0.781 9 V HN 0.572 nan 8.190 nan 0.000 0.494 10 R N -0.238 120.240 120.500 -0.036 0.000 2.113 10 R HA -0.282 4.058 4.340 0.000 0.000 0.244 10 R C 2.567 178.846 176.300 -0.035 0.000 1.142 10 R CA 2.547 58.604 56.100 -0.072 0.000 0.953 10 R CB -0.416 29.866 30.300 -0.029 0.000 0.860 10 R HN 0.621 nan 8.270 nan 0.000 0.438 11 R N 0.422 120.950 120.500 0.048 0.000 2.096 11 R HA -0.190 4.150 4.340 0.000 0.000 0.240 11 R C 2.294 178.634 176.300 0.067 0.000 1.139 11 R CA 1.982 58.141 56.100 0.098 0.000 0.952 11 R CB -0.192 30.143 30.300 0.058 0.000 0.854 11 R HN 0.275 nan 8.270 nan 0.000 0.436 12 R N 0.359 120.870 120.500 0.018 0.000 2.082 12 R HA -0.106 4.234 4.340 0.000 0.000 0.234 12 R C 2.334 178.626 176.300 -0.012 0.000 1.136 12 R CA 1.766 57.869 56.100 0.004 0.000 0.935 12 R CB -0.282 30.013 30.300 -0.008 0.000 0.842 12 R HN 0.154 nan 8.270 nan 0.000 0.430 13 K N 0.199 120.561 120.400 -0.064 0.000 2.173 13 K HA -0.212 4.108 4.320 0.000 0.000 0.207 13 K C 1.919 178.460 176.600 -0.098 0.000 1.046 13 K CA 1.708 57.929 56.287 -0.110 0.000 0.929 13 K CB -0.514 31.868 32.500 -0.197 0.000 0.720 13 K HN 0.545 nan 8.250 nan 0.000 0.453 14 H N 0.464 119.527 119.070 -0.012 0.000 2.343 14 H HA 0.049 4.605 4.556 0.000 0.000 0.303 14 H C 2.139 177.453 175.328 -0.022 0.000 1.068 14 H CA 1.051 57.090 56.048 -0.016 0.000 1.359 14 H CB 0.244 29.998 29.762 -0.013 0.000 1.402 14 H HN 0.119 nan 8.280 nan 0.000 0.515 15 K N 0.982 121.447 120.400 0.109 0.000 2.103 15 K HA -0.173 4.147 4.320 0.000 0.000 0.207 15 K C 1.967 178.579 176.600 0.020 0.000 1.048 15 K CA 1.166 57.480 56.287 0.045 0.000 0.930 15 K CB -0.028 32.487 32.500 0.025 0.000 0.716 15 K HN 0.275 nan 8.250 nan 0.000 0.444 16 K N 0.586 120.994 120.400 0.014 0.000 2.015 16 K HA -0.196 4.124 4.320 0.000 0.000 0.216 16 K C 2.129 178.724 176.600 -0.008 0.000 1.052 16 K CA 1.618 57.903 56.287 -0.003 0.000 0.937 16 K CB -0.266 32.229 32.500 -0.009 0.000 0.719 16 K HN 0.072 nan 8.250 nan 0.000 0.446 17 I N 1.407 121.978 120.570 0.001 0.000 2.090 17 I HA -0.260 3.910 4.170 0.000 0.000 0.236 17 I C 2.466 178.566 176.117 -0.028 0.000 1.064 17 I CA 1.469 62.761 61.300 -0.013 0.000 1.324 17 I CB -1.373 36.628 38.000 0.002 0.000 1.044 17 I HN 0.195 nan 8.210 nan 0.000 0.399 18 L N 0.368 121.583 121.223 -0.012 0.000 2.197 18 L HA -0.254 4.086 4.340 0.000 0.000 0.215 18 L C 2.483 179.313 176.870 -0.067 0.000 1.095 18 L CA 1.441 56.259 54.840 -0.037 0.000 0.764 18 L CB -0.559 41.487 42.059 -0.021 0.000 0.897 18 L HN 0.300 nan 8.230 nan 0.000 0.436 19 K N -0.866 119.503 120.400 -0.052 0.000 2.288 19 K HA -0.091 4.229 4.320 0.000 0.000 0.201 19 K C 1.746 178.292 176.600 -0.091 0.000 1.048 19 K CA 0.614 56.864 56.287 -0.062 0.000 0.956 19 K CB 0.120 32.597 32.500 -0.038 0.000 0.746 19 K HN 0.142 nan 8.250 nan 0.000 0.461 20 L N -0.105 121.060 121.223 -0.097 0.000 2.249 20 L HA 0.103 4.443 4.340 0.000 0.000 0.207 20 L C 2.061 178.770 176.870 -0.268 0.000 1.090 20 L CA 1.093 55.859 54.840 -0.123 0.000 0.802 20 L CB -1.001 41.020 42.059 -0.064 0.000 0.947 20 L HN 0.014 nan 8.230 nan 0.000 0.453 21 A N -1.052 121.601 122.820 -0.278 0.000 2.239 21 A HA -0.075 4.245 4.320 0.000 0.000 0.209 21 A C 1.060 178.223 177.584 -0.702 0.000 1.171 21 A CA 0.172 51.898 52.037 -0.519 0.000 0.768 21 A CB -0.502 18.421 19.000 -0.127 0.000 0.790 21 A HN 0.085 nan 8.150 nan 0.000 0.478 22 K N -0.196 119.947 120.400 -0.428 0.000 2.530 22 K HA 0.139 4.459 4.320 0.000 0.000 0.280 22 K C 1.332 177.732 176.600 -0.333 0.000 1.004 22 K CA 1.198 57.310 56.287 -0.290 0.000 1.071 22 K CB 0.069 32.464 32.500 -0.175 0.000 0.876 22 K HN 0.757 nan 8.250 nan 0.000 0.487 23 G N 2.896 111.605 108.800 -0.152 0.000 2.284 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.230 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.230 23 G C 0.393 175.396 174.900 0.172 0.000 1.021 23 G CA -0.084 45.008 45.100 -0.013 0.000 0.619 23 G HN 0.619 nan 8.290 nan 0.000 0.510 24 Y N -0.324 120.012 120.300 0.061 0.000 2.554 24 Y HA 0.093 4.643 4.550 0.000 0.000 0.353 24 Y C 1.884 177.875 175.900 0.153 0.000 1.269 24 Y CA -0.432 57.733 58.100 0.108 0.000 1.494 24 Y CB 0.336 38.844 38.460 0.081 0.000 1.365 24 Y HN 0.354 nan 8.280 nan 0.000 0.664 25 W N 1.307 122.702 121.300 0.158 0.000 1.718 25 W HA -0.100 4.560 4.660 0.000 0.000 0.281 25 W C 1.234 177.791 176.519 0.063 0.000 0.894 25 W CA 1.558 58.951 57.345 0.080 0.000 0.995 25 W CB -0.766 28.717 29.460 0.039 0.000 1.109 25 W HN 0.667 nan 8.180 nan 0.000 0.503 26 G N 0.454 109.345 108.800 0.152 0.000 3.107 26 G HA2 -0.006 3.954 3.960 0.000 0.000 0.155 26 G HA3 -0.006 3.954 3.960 0.000 0.000 0.155 26 G C 0.882 175.797 174.900 0.026 0.000 1.875 26 G CA 0.262 45.337 45.100 -0.041 0.000 1.004 26 G HN 0.307 nan 8.290 nan 0.000 0.480 27 L N 0.477 121.735 121.223 0.058 0.000 2.633 27 L HA 0.096 4.436 4.340 0.000 0.000 0.235 27 L C 2.691 179.604 176.870 0.072 0.000 1.163 27 L CA 0.269 55.132 54.840 0.038 0.000 0.859 27 L CB -0.524 41.553 42.059 0.030 0.000 0.973 27 L HN 0.348 nan 8.230 nan 0.000 0.451 28 R N 0.576 121.153 120.500 0.129 0.000 2.241 28 R HA -0.101 4.239 4.340 0.000 0.000 0.224 28 R C 1.868 178.307 176.300 0.231 0.000 1.101 28 R CA 1.462 57.664 56.100 0.170 0.000 0.995 28 R CB 0.042 30.461 30.300 0.199 0.000 0.870 28 R HN 0.488 nan 8.270 nan 0.000 0.463 29 S N -1.600 114.190 115.700 0.150 0.000 2.787 29 S HA 0.193 4.663 4.470 0.000 0.000 0.255 29 S C 0.987 175.591 174.600 0.007 0.000 1.051 29 S CA -0.662 57.587 58.200 0.081 0.000 1.124 29 S CB 0.588 63.821 63.200 0.054 0.000 1.104 29 S HN -0.021 nan 8.310 nan 0.000 0.623 30 K N 1.588 121.990 120.400 0.004 0.000 2.329 30 K HA 0.318 4.638 4.320 0.000 0.000 0.198 30 K C 0.755 177.337 176.600 -0.031 0.000 1.085 30 K CA 0.323 56.596 56.287 -0.024 0.000 0.961 30 K CB -0.630 31.850 32.500 -0.033 0.000 0.971 30 K HN 0.322 nan 8.250 nan 0.000 0.502 31 S N 1.166 116.855 115.700 -0.018 0.000 2.430 31 S HA 0.272 4.742 4.470 0.000 0.000 0.282 31 S C 1.006 175.577 174.600 -0.048 0.000 1.186 31 S CA -0.361 57.818 58.200 -0.036 0.000 1.060 31 S CB -0.699 62.493 63.200 -0.013 0.000 0.966 31 S HN 0.268 nan 8.310 nan 0.000 0.501 32 F N 5.498 125.382 119.950 -0.109 0.000 2.706 32 F HA 0.080 4.607 4.527 0.000 0.000 0.295 32 F C 1.710 177.479 175.800 -0.052 0.000 1.228 32 F CA 1.098 59.015 58.000 -0.138 0.000 1.474 32 F CB -1.353 37.374 39.000 -0.455 0.000 1.120 32 F HN 0.993 nan 8.300 nan 0.000 0.605 33 R N -2.438 118.043 120.500 -0.032 0.000 2.773 33 R HA 0.116 4.456 4.340 0.000 0.000 0.196 33 R C 1.573 177.868 176.300 -0.008 0.000 0.938 33 R CA 0.062 56.161 56.100 -0.002 0.000 1.265 33 R CB -0.495 29.817 30.300 0.019 0.000 1.668 33 R HN 0.180 nan 8.270 nan 0.000 0.583 34 K N 1.741 122.142 120.400 0.002 0.000 2.097 34 K HA 0.044 4.364 4.320 0.000 0.000 0.206 34 K C 2.077 178.683 176.600 0.011 0.000 1.049 34 K CA 1.642 57.938 56.287 0.015 0.000 0.933 34 K CB -0.188 32.332 32.500 0.033 0.000 0.717 34 K HN 0.306 nan 8.250 nan 0.000 0.442 35 A N 1.765 124.598 122.820 0.021 0.000 1.851 35 A HA -0.243 4.077 4.320 0.000 0.000 0.216 35 A C 2.286 179.844 177.584 -0.043 0.000 1.195 35 A CA 1.955 54.022 52.037 0.051 0.000 0.622 35 A CB -0.644 18.374 19.000 0.030 0.000 0.831 35 A HN 0.324 nan 8.150 nan 0.000 0.444 36 R N -0.122 120.305 120.500 -0.121 0.000 2.112 36 R HA -0.246 4.094 4.340 0.000 0.000 0.242 36 R C 2.106 178.023 176.300 -0.639 0.000 1.137 36 R CA 2.208 58.099 56.100 -0.348 0.000 0.944 36 R CB -0.435 29.702 30.300 -0.272 0.000 0.857 36 R HN 0.722 nan 8.270 nan 0.000 0.435 37 E N -0.748 119.258 120.200 -0.322 0.000 2.049 37 E HA -0.201 4.149 4.350 0.000 0.000 0.198 37 E C 1.994 178.513 176.600 -0.136 0.000 1.007 37 E CA 2.207 58.520 56.400 -0.143 0.000 0.809 37 E CB -0.203 29.511 29.700 0.024 0.000 0.749 37 E HN 0.434 nan 8.360 nan 0.000 0.450 38 T N 1.633 116.121 114.554 -0.110 0.000 2.699 38 T HA -0.179 4.171 4.350 0.000 0.000 0.268 38 T C 1.903 176.535 174.700 -0.113 0.000 1.036 38 T CA 1.029 63.054 62.100 -0.125 0.000 1.147 38 T CB -0.258 68.503 68.868 -0.178 0.000 0.862 38 T HN 0.108 nan 8.240 nan 0.000 0.446 39 L N -0.427 120.735 121.223 -0.101 0.000 2.131 39 L HA -0.042 4.298 4.340 0.000 0.000 0.210 39 L C 2.268 179.110 176.870 -0.047 0.000 1.092 39 L CA 1.251 56.056 54.840 -0.058 0.000 0.759 39 L CB -0.673 41.320 42.059 -0.110 0.000 0.903 39 L HN 0.301 nan 8.230 nan 0.000 0.435 40 F N 0.092 120.014 119.950 -0.046 0.000 2.046 40 F HA -0.306 4.221 4.527 0.000 0.000 0.297 40 F C 2.738 178.432 175.800 -0.176 0.000 1.123 40 F CA 0.822 58.768 58.000 -0.091 0.000 1.199 40 F CB -0.439 38.510 39.000 -0.086 0.000 0.972 40 F HN 0.068 nan 8.300 nan 0.000 0.474 41 A N 0.321 123.110 122.820 -0.052 0.000 1.865 41 A HA -0.191 4.129 4.320 0.000 0.000 0.217 41 A C 2.344 179.626 177.584 -0.504 0.000 1.191 41 A CA 1.938 53.707 52.037 -0.448 0.000 0.623 41 A CB -1.430 17.253 19.000 -0.528 0.000 0.826 41 A HN 0.375 nan 8.150 nan 0.000 0.444 42 A N -0.511 122.185 122.820 -0.207 0.000 1.896 42 A HA -0.064 4.256 4.320 0.000 0.000 0.220 42 A C 2.517 180.122 177.584 0.034 0.000 1.206 42 A CA 2.572 54.610 52.037 0.002 0.000 0.647 42 A CB -1.688 17.364 19.000 0.087 0.000 0.828 42 A HN 0.930 nan 8.150 nan 0.000 0.455 43 G N -0.250 108.564 108.800 0.025 0.000 2.514 43 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 43 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 43 G C 1.460 176.386 174.900 0.043 0.000 1.198 43 G CA 1.152 46.284 45.100 0.055 0.000 0.780 43 G HN 0.568 nan 8.290 nan 0.000 0.565 44 N N -0.067 118.607 118.700 -0.043 0.000 2.120 44 N HA -0.097 4.643 4.740 0.000 0.000 0.188 44 N C 1.984 177.523 175.510 0.047 0.000 1.024 44 N CA 1.083 54.115 53.050 -0.030 0.000 0.852 44 N CB -0.501 37.910 38.487 -0.126 0.000 1.003 44 N HN 0.601 nan 8.380 nan 0.000 0.424 45 Y N 1.294 121.547 120.300 -0.078 0.000 2.053 45 Y HA -0.246 4.304 4.550 0.000 0.000 0.277 45 Y C 2.611 178.380 175.900 -0.218 0.000 1.159 45 Y CA 0.820 58.752 58.100 -0.281 0.000 1.125 45 Y CB -0.211 38.189 38.460 -0.101 0.000 0.969 45 Y HN 0.085 nan 8.280 nan 0.000 0.492 46 A N -0.598 122.334 122.820 0.186 0.000 1.978 46 A HA -0.271 4.049 4.320 0.000 0.000 0.220 46 A C 1.927 179.590 177.584 0.131 0.000 1.170 46 A CA 1.683 53.820 52.037 0.166 0.000 0.636 46 A CB -1.211 17.881 19.000 0.154 0.000 0.810 46 A HN 0.684 nan 8.150 nan 0.000 0.448 47 Y N 0.324 120.632 120.300 0.014 0.000 2.163 47 Y HA 0.009 4.559 4.550 0.000 0.000 0.288 47 Y C 2.606 178.500 175.900 -0.009 0.000 1.136 47 Y CA 1.333 59.434 58.100 0.003 0.000 1.147 47 Y CB -0.506 37.950 38.460 -0.008 0.000 0.987 47 Y HN 0.285 nan 8.280 nan 0.000 0.509 48 A N -0.241 122.607 122.820 0.046 0.000 1.873 48 A HA -0.174 4.146 4.320 0.000 0.000 0.215 48 A C 1.895 179.443 177.584 -0.059 0.000 1.186 48 A CA 1.727 53.727 52.037 -0.061 0.000 0.616 48 A CB -1.144 17.845 19.000 -0.017 0.000 0.823 48 A HN 0.642 nan 8.150 nan 0.000 0.442 49 H N -0.596 118.468 119.070 -0.009 0.000 2.489 49 H HA -0.045 4.511 4.556 0.000 0.000 0.293 49 H C 2.090 177.351 175.328 -0.112 0.000 1.066 49 H CA 1.373 57.384 56.048 -0.062 0.000 1.305 49 H CB -0.234 29.507 29.762 -0.035 0.000 1.386 49 H HN 0.508 nan 8.280 nan 0.000 0.551 50 R N 1.015 121.507 120.500 -0.013 0.000 2.055 50 R HA -0.057 4.283 4.340 0.000 0.000 0.228 50 R C 2.021 178.235 176.300 -0.143 0.000 1.143 50 R CA 0.991 57.039 56.100 -0.087 0.000 0.945 50 R CB 0.168 30.401 30.300 -0.111 0.000 0.841 50 R HN 0.183 nan 8.270 nan 0.000 0.429 51 K N 0.069 120.343 120.400 -0.209 0.000 2.281 51 K HA -0.144 4.176 4.320 0.000 0.000 0.203 51 K C 2.111 178.632 176.600 -0.131 0.000 1.046 51 K CA 0.767 56.939 56.287 -0.192 0.000 0.938 51 K CB -0.040 32.309 32.500 -0.253 0.000 0.737 51 K HN 0.132 nan 8.250 nan 0.000 0.458 52 R N 0.988 121.427 120.500 -0.102 0.000 2.064 52 R HA -0.068 4.272 4.340 0.000 0.000 0.228 52 R C 2.300 178.491 176.300 -0.180 0.000 1.144 52 R CA 1.063 57.107 56.100 -0.094 0.000 0.932 52 R CB -0.589 29.698 30.300 -0.021 0.000 0.833 52 R HN 0.198 nan 8.270 nan 0.000 0.429 53 R N 1.228 121.586 120.500 -0.236 0.000 2.159 53 R HA -0.212 4.128 4.340 0.000 0.000 0.252 53 R C 2.028 178.054 176.300 -0.457 0.000 1.144 53 R CA 2.143 57.989 56.100 -0.423 0.000 0.961 53 R CB -0.093 29.966 30.300 -0.403 0.000 0.877 53 R HN 0.097 nan 8.270 nan 0.000 0.444 54 K N 0.326 120.565 120.400 -0.269 0.000 2.077 54 K HA -0.238 4.082 4.320 0.000 0.000 0.213 54 K C 1.987 178.473 176.600 -0.191 0.000 1.051 54 K CA 2.272 58.453 56.287 -0.176 0.000 0.929 54 K CB -0.415 32.031 32.500 -0.090 0.000 0.715 54 K HN 0.560 nan 8.250 nan 0.000 0.451 55 R N 0.476 120.867 120.500 -0.181 0.000 2.300 55 R HA 0.074 4.414 4.340 0.000 0.000 0.199 55 R C 0.806 176.995 176.300 -0.186 0.000 0.920 55 R CA 0.539 56.549 56.100 -0.150 0.000 1.046 55 R CB 0.090 30.334 30.300 -0.094 0.000 0.984 55 R HN 0.036 nan 8.270 nan 0.000 0.493 56 D N 0.680 120.923 120.400 -0.262 0.000 2.277 56 D HA -0.009 4.631 4.640 0.000 0.000 0.208 56 D C 1.398 177.637 176.300 -0.101 0.000 0.962 56 D CA 0.911 54.785 54.000 -0.210 0.000 0.865 56 D CB 0.037 40.666 40.800 -0.285 0.000 0.939 56 D HN 0.317 nan 8.370 nan 0.000 0.510 57 F N 0.673 120.318 119.950 -0.507 0.000 2.317 57 F HA 0.122 4.649 4.527 0.000 0.000 0.290 57 F C 2.468 177.539 175.800 -1.216 0.000 1.075 57 F CA -0.291 57.122 58.000 -0.978 0.000 1.380 57 F CB 0.235 38.537 39.000 -1.164 0.000 1.093 57 F HN -0.272 nan 8.300 nan 0.000 0.524 58 R N 0.543 120.703 120.500 -0.567 0.000 2.178 58 R HA -0.269 4.071 4.340 0.000 0.000 0.257 58 R C 2.173 178.409 176.300 -0.107 0.000 1.163 58 R CA 1.909 57.901 56.100 -0.181 0.000 0.981 58 R CB -0.477 29.803 30.300 -0.032 0.000 0.878 58 R HN 0.305 nan 8.270 nan 0.000 0.454 59 R N 0.690 121.082 120.500 -0.180 0.000 2.052 59 R HA -0.053 4.287 4.340 0.000 0.000 0.224 59 R C 2.323 178.550 176.300 -0.121 0.000 1.165 59 R CA 0.920 56.948 56.100 -0.119 0.000 0.939 59 R CB -0.493 29.744 30.300 -0.105 0.000 0.834 59 R HN 0.177 nan 8.270 nan 0.000 0.435 60 L N 0.760 121.874 121.223 -0.181 0.000 2.123 60 L HA -0.268 4.072 4.340 0.000 0.000 0.217 60 L C 1.795 178.632 176.870 -0.055 0.000 1.081 60 L CA 2.035 56.779 54.840 -0.159 0.000 0.772 60 L CB -0.999 40.909 42.059 -0.251 0.000 0.890 60 L HN 0.429 nan 8.230 nan 0.000 0.437 61 W N 0.203 121.486 121.300 -0.028 0.000 2.381 61 W HA -0.182 4.478 4.660 0.000 0.000 0.323 61 W C 2.670 179.185 176.519 -0.007 0.000 1.194 61 W CA 0.362 57.692 57.345 -0.026 0.000 1.296 61 W CB -1.363 28.102 29.460 0.009 0.000 1.175 61 W HN 0.065 nan 8.180 nan 0.000 0.465 62 I N 0.597 121.311 120.570 0.241 0.000 2.178 62 I HA -0.365 3.805 4.170 0.000 0.000 0.243 62 I C 2.174 178.288 176.117 -0.005 0.000 1.019 62 I CA 1.907 63.233 61.300 0.043 0.000 1.294 62 I CB -2.009 35.873 38.000 -0.196 0.000 0.996 62 I HN -0.132 nan 8.210 nan 0.000 0.415 63 V N 0.468 120.369 119.914 -0.021 0.000 2.231 63 V HA -0.317 3.803 4.120 0.000 0.000 0.248 63 V C 2.676 178.790 176.094 0.032 0.000 1.054 63 V CA 2.263 64.554 62.300 -0.015 0.000 1.015 63 V CB -0.855 30.953 31.823 -0.026 0.000 0.638 63 V HN 0.274 nan 8.190 nan 0.000 0.444 64 R N -0.135 120.392 120.500 0.044 0.000 2.097 64 R HA -0.152 4.188 4.340 0.000 0.000 0.236 64 R C 2.107 178.422 176.300 0.025 0.000 1.135 64 R CA 2.042 58.155 56.100 0.021 0.000 0.934 64 R CB -0.827 29.488 30.300 0.025 0.000 0.846 64 R HN 0.511 nan 8.270 nan 0.000 0.431 65 I N 0.323 120.955 120.570 0.103 0.000 2.044 65 I HA -0.439 3.731 4.170 0.000 0.000 0.234 65 I C 2.127 178.426 176.117 0.302 0.000 1.031 65 I CA 2.038 63.462 61.300 0.206 0.000 1.305 65 I CB -0.747 37.511 38.000 0.430 0.000 1.026 65 I HN 0.325 nan 8.210 nan 0.000 0.392 66 N N 0.824 119.747 118.700 0.373 0.000 2.058 66 N HA -0.302 4.438 4.740 0.000 0.000 0.200 66 N C 1.773 177.403 175.510 0.200 0.000 1.033 66 N CA 2.671 55.926 53.050 0.342 0.000 0.880 66 N CB -0.309 38.297 38.487 0.197 0.000 1.069 66 N HN 0.422 nan 8.380 nan 0.000 0.461 67 A N -0.001 122.883 122.820 0.108 0.000 1.884 67 A HA -0.145 4.175 4.320 0.000 0.000 0.219 67 A C 2.419 180.023 177.584 0.034 0.000 1.197 67 A CA 2.692 54.760 52.037 0.052 0.000 0.637 67 A CB -1.605 17.404 19.000 0.015 0.000 0.827 67 A HN 0.597 nan 8.150 nan 0.000 0.450 68 A N -0.618 122.206 122.820 0.006 0.000 1.877 68 A HA -0.189 4.131 4.320 0.000 0.000 0.216 68 A C 2.396 180.030 177.584 0.084 0.000 1.186 68 A CA 1.985 53.990 52.037 -0.054 0.000 0.620 68 A CB -1.419 17.400 19.000 -0.302 0.000 0.822 68 A HN 1.342 nan 8.150 nan 0.000 0.443 69 C N -1.738 117.725 119.300 0.272 0.000 2.618 69 C HA 0.379 4.839 4.460 0.000 0.000 0.264 69 C C 2.332 177.363 174.990 0.067 0.000 1.334 69 C CA 0.375 59.483 59.018 0.150 0.000 1.731 69 C CB -1.446 26.291 27.740 -0.004 0.000 1.852 69 C HN 0.586 nan 8.230 nan 0.000 0.566 70 R N 1.594 122.153 120.500 0.097 0.000 2.193 70 R HA -0.054 4.286 4.340 0.000 0.000 0.213 70 R C 2.409 178.742 176.300 0.056 0.000 1.055 70 R CA 1.374 57.524 56.100 0.083 0.000 0.995 70 R CB -0.195 30.158 30.300 0.088 0.000 0.893 70 R HN 0.869 nan 8.270 nan 0.000 0.459 71 Q N -1.622 118.196 119.800 0.031 0.000 2.320 71 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 71 Q C -0.122 175.954 176.000 0.128 0.000 0.910 71 Q CA 0.685 56.511 55.803 0.037 0.000 0.946 71 Q CB 0.324 29.059 28.738 -0.005 0.000 1.062 71 Q HN 0.537 nan 8.270 nan 0.000 0.503 72 H N -0.857 118.211 119.070 -0.004 0.000 2.510 72 H HA 0.294 4.850 4.556 0.000 0.000 0.266 72 H C 0.529 175.816 175.328 -0.069 0.000 1.146 72 H CA -0.234 55.781 56.048 -0.054 0.000 0.993 72 H CB 1.175 30.863 29.762 -0.124 0.000 1.727 72 H HN 0.533 nan 8.280 nan 0.000 0.590 73 G N 1.038 109.885 108.800 0.078 0.000 4.391 73 G HA2 -0.298 3.662 3.960 0.000 0.000 0.210 73 G HA3 -0.298 3.662 3.960 0.000 0.000 0.210 73 G C 0.178 175.096 174.900 0.031 0.000 1.547 73 G CA 0.053 45.172 45.100 0.032 0.000 1.103 73 G HN 0.199 nan 8.290 nan 0.000 0.637 74 L N 1.641 122.875 121.223 0.018 0.000 2.543 74 L HA 0.829 5.169 4.340 0.000 0.000 0.231 74 L C 0.394 177.309 176.870 0.075 0.000 1.194 74 L CA -0.628 54.235 54.840 0.039 0.000 0.823 74 L CB -0.311 41.765 42.059 0.028 0.000 1.374 74 L HN 0.830 nan 8.230 nan 0.000 0.507 75 N N -2.099 116.670 118.700 0.115 0.000 2.592 75 N HA 0.166 4.906 4.740 0.000 0.000 0.292 75 N C 0.601 176.267 175.510 0.260 0.000 1.260 75 N CA -0.600 52.553 53.050 0.171 0.000 0.910 75 N CB -0.076 38.502 38.487 0.152 0.000 1.257 75 N HN 0.775 nan 8.380 nan 0.000 0.569 76 Y N 0.850 121.262 120.300 0.188 0.000 2.049 76 Y HA -0.235 4.315 4.550 0.000 0.000 0.277 76 Y C 2.209 178.226 175.900 0.195 0.000 1.143 76 Y CA 2.764 61.006 58.100 0.237 0.000 1.115 76 Y CB -0.645 37.916 38.460 0.169 0.000 0.975 76 Y HN 0.547 nan 8.280 nan 0.000 0.487 77 S N -0.166 115.730 115.700 0.328 0.000 2.390 77 S HA -0.327 4.143 4.470 0.000 0.000 0.234 77 S C 1.865 176.514 174.600 0.080 0.000 1.063 77 S CA 2.214 60.524 58.200 0.183 0.000 1.108 77 S CB -1.024 62.283 63.200 0.179 0.000 0.975 77 S HN 0.654 nan 8.310 nan 0.000 0.442 78 T N 2.065 116.695 114.554 0.125 0.000 2.614 78 T HA -0.084 4.266 4.350 0.000 0.000 0.263 78 T C 1.309 176.100 174.700 0.153 0.000 1.055 78 T CA 1.382 63.569 62.100 0.145 0.000 1.162 78 T CB -0.800 68.146 68.868 0.129 0.000 0.863 78 T HN 0.457 nan 8.240 nan 0.000 0.414 79 F N 2.110 122.026 119.950 -0.057 0.000 2.067 79 F HA -0.310 4.217 4.527 0.000 0.000 0.295 79 F C 2.144 177.854 175.800 -0.149 0.000 1.142 79 F CA 1.405 59.340 58.000 -0.109 0.000 1.230 79 F CB -0.256 38.678 39.000 -0.110 0.000 0.941 79 F HN 0.013 nan 8.300 nan 0.000 0.518 80 I N 0.461 120.701 120.570 -0.550 0.000 2.229 80 I HA -0.382 3.788 4.170 0.000 0.000 0.250 80 I C 2.342 178.307 176.117 -0.252 0.000 1.096 80 I CA 2.288 63.202 61.300 -0.643 0.000 1.358 80 I CB -2.025 35.561 38.000 -0.690 0.000 1.047 80 I HN 0.471 nan 8.210 nan 0.000 0.422 81 H N 0.835 119.791 119.070 -0.190 0.000 2.307 81 H HA -0.027 4.529 4.556 0.000 0.000 0.303 81 H C 2.259 177.553 175.328 -0.056 0.000 1.073 81 H CA 1.923 57.915 56.048 -0.093 0.000 1.338 81 H CB -0.658 29.077 29.762 -0.044 0.000 1.389 81 H HN 0.220 nan 8.280 nan 0.000 0.503 82 G N 0.887 109.547 108.800 -0.233 0.000 2.446 82 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 82 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 82 G C 1.753 176.556 174.900 -0.162 0.000 1.168 82 G CA 0.922 45.871 45.100 -0.251 0.000 0.771 82 G HN 0.428 nan 8.290 nan 0.000 0.551 83 L N 0.681 121.854 121.223 -0.084 0.000 1.997 83 L HA -0.089 4.251 4.340 0.000 0.000 0.216 83 L C 2.710 179.506 176.870 -0.123 0.000 1.074 83 L CA 2.581 57.365 54.840 -0.093 0.000 0.763 83 L CB -0.556 41.329 42.059 -0.290 0.000 0.890 83 L HN 0.220 nan 8.230 nan 0.000 0.434 84 K N -0.332 119.981 120.400 -0.145 0.000 2.001 84 K HA -0.216 4.104 4.320 0.000 0.000 0.208 84 K C 2.182 178.730 176.600 -0.088 0.000 1.048 84 K CA 1.581 57.815 56.287 -0.089 0.000 0.932 84 K CB -0.369 32.114 32.500 -0.027 0.000 0.715 84 K HN 0.089 nan 8.250 nan 0.000 0.437 85 K N 0.566 120.857 120.400 -0.182 0.000 2.144 85 K HA -0.160 4.160 4.320 0.000 0.000 0.209 85 K C 1.526 178.062 176.600 -0.107 0.000 1.047 85 K CA 1.819 57.995 56.287 -0.185 0.000 0.927 85 K CB -0.777 31.475 32.500 -0.413 0.000 0.716 85 K HN 0.252 nan 8.250 nan 0.000 0.454 86 A N -0.926 121.830 122.820 -0.106 0.000 1.822 86 A HA 0.304 4.624 4.320 0.000 0.000 0.214 86 A C 1.130 178.686 177.584 -0.046 0.000 1.245 86 A CA 1.280 53.278 52.037 -0.066 0.000 0.608 86 A CB -0.833 18.133 19.000 -0.057 0.000 0.896 86 A HN 0.643 nan 8.150 nan 0.000 0.457 87 G N -0.634 108.140 108.800 -0.044 0.000 2.823 87 G HA2 0.395 4.355 3.960 0.000 0.000 0.235 87 G HA3 0.395 4.355 3.960 0.000 0.000 0.235 87 G C -0.594 174.291 174.900 -0.026 0.000 3.696 87 G CA -0.114 44.967 45.100 -0.032 0.000 0.652 87 G HN 1.487 nan 8.290 nan 0.000 0.431 88 I N -1.687 118.864 120.570 -0.032 0.000 2.563 88 I HA 0.482 4.652 4.170 0.000 0.000 0.281 88 I C 0.727 176.825 176.117 -0.031 0.000 1.110 88 I CA -1.140 60.145 61.300 -0.025 0.000 1.073 88 I CB 1.509 39.498 38.000 -0.017 0.000 1.215 88 I HN 0.090 nan 8.210 nan 0.000 0.460 89 E N 3.583 123.769 120.200 -0.024 0.000 2.501 89 E HA -0.033 4.317 4.350 0.000 0.000 0.203 89 E C 1.056 177.640 176.600 -0.028 0.000 1.072 89 E CA 0.389 56.775 56.400 -0.024 0.000 0.885 89 E CB -0.632 29.060 29.700 -0.014 0.000 0.813 89 E HN 0.627 nan 8.360 nan 0.000 0.556 90 V N 2.343 122.243 119.914 -0.024 0.000 3.996 90 V HA -0.192 3.928 4.120 0.000 0.000 0.296 90 V C 1.605 177.683 176.094 -0.028 0.000 1.074 90 V CA 1.134 63.422 62.300 -0.019 0.000 1.132 90 V CB -0.047 31.775 31.823 -0.002 0.000 1.161 90 V HN 0.248 nan 8.190 nan 0.000 0.475 91 D N 0.031 120.421 120.400 -0.017 0.000 3.624 91 D HA -0.333 4.307 4.640 0.000 0.000 0.198 91 D C 1.131 177.379 176.300 -0.087 0.000 1.553 91 D CA 2.073 56.060 54.000 -0.021 0.000 2.254 91 D CB -0.760 40.053 40.800 0.022 0.000 1.308 91 D HN 0.935 nan 8.370 nan 0.000 0.404 92 R N 0.629 121.085 120.500 -0.073 0.000 2.884 92 R HA -0.332 4.008 4.340 0.000 0.000 0.251 92 R C 0.955 177.161 176.300 -0.157 0.000 0.870 92 R CA 1.539 57.589 56.100 -0.083 0.000 0.647 92 R CB -0.783 29.460 30.300 -0.094 0.000 1.415 92 R HN 0.454 nan 8.270 nan 0.000 0.513 93 K N 0.677 121.037 120.400 -0.065 0.000 2.935 93 K HA -0.445 3.875 4.320 0.000 0.000 0.195 93 K C 1.359 177.714 176.600 -0.409 0.000 0.799 93 K CA 2.728 59.002 56.287 -0.022 0.000 0.940 93 K CB -1.064 31.593 32.500 0.262 0.000 1.509 93 K HN 0.710 nan 8.250 nan 0.000 0.594 94 N N 0.549 118.623 118.700 -1.043 0.000 2.096 94 N HA -0.185 4.554 4.740 0.000 0.000 0.195 94 N C 1.271 176.211 175.510 -0.950 0.000 1.017 94 N CA 2.037 53.869 53.050 -2.030 0.000 0.870 94 N CB -0.207 37.317 38.487 -1.604 0.000 1.024 94 N HN 0.395 nan 8.380 nan 0.000 0.434 95 L N -0.252 120.669 121.223 -0.503 0.000 2.599 95 L HA 0.205 4.545 4.340 0.000 0.000 0.230 95 L C 0.872 177.643 176.870 -0.165 0.000 1.141 95 L CA 0.163 54.840 54.840 -0.272 0.000 0.877 95 L CB -0.182 41.778 42.059 -0.165 0.000 1.009 95 L HN 0.134 nan 8.230 nan 0.000 0.447 96 A N 0.169 122.891 122.820 -0.164 0.000 3.197 96 A HA 0.058 4.378 4.320 0.000 0.000 0.263 96 A C 1.000 178.478 177.584 -0.176 0.000 1.524 96 A CA -0.109 51.888 52.037 -0.067 0.000 1.176 96 A CB -0.603 18.441 19.000 0.073 0.000 1.096 96 A HN 0.419 nan 8.150 nan 0.000 0.655 97 D N -0.563 119.732 120.400 -0.176 0.000 2.389 97 D HA -0.035 4.605 4.640 0.000 0.000 0.206 97 D C 1.360 177.573 176.300 -0.145 0.000 1.055 97 D CA -0.040 53.866 54.000 -0.157 0.000 0.856 97 D CB -0.241 40.475 40.800 -0.141 0.000 0.957 97 D HN 0.450 nan 8.370 nan 0.000 0.509 98 L N 0.991 122.143 121.223 -0.119 0.000 2.079 98 L HA -0.150 4.190 4.340 0.000 0.000 0.210 98 L C 2.733 179.527 176.870 -0.127 0.000 1.081 98 L CA 1.399 56.208 54.840 -0.053 0.000 0.752 98 L CB -0.417 41.676 42.059 0.056 0.000 0.896 98 L HN 0.070 nan 8.230 nan 0.000 0.433 99 A N -0.838 121.741 122.820 -0.401 0.000 2.084 99 A HA -0.146 4.174 4.320 0.000 0.000 0.221 99 A C 2.142 179.520 177.584 -0.344 0.000 1.161 99 A CA 2.021 53.584 52.037 -0.791 0.000 0.653 99 A CB -0.442 17.818 19.000 -1.234 0.000 0.802 99 A HN 0.282 nan 8.150 nan 0.000 0.457 100 V N -1.246 118.542 119.914 -0.211 0.000 2.602 100 V HA 0.103 4.223 4.120 0.000 0.000 0.235 100 V C 1.129 177.182 176.094 -0.069 0.000 1.087 100 V CA 0.437 62.664 62.300 -0.121 0.000 1.117 100 V CB -0.367 31.396 31.823 -0.099 0.000 0.820 100 V HN 0.383 nan 8.190 nan 0.000 0.490 101 R N 1.540 122.004 120.500 -0.060 0.000 2.234 101 R HA 0.293 4.633 4.340 0.000 0.000 0.324 101 R C -0.466 175.825 176.300 -0.015 0.000 1.054 101 R CA 0.011 56.092 56.100 -0.031 0.000 0.912 101 R CB 0.431 30.713 30.300 -0.030 0.000 1.030 101 R HN 0.412 nan 8.270 nan 0.000 0.455 102 E N 1.799 122.002 120.200 0.005 0.000 2.305 102 E HA -0.111 4.239 4.350 0.000 0.000 0.242 102 E C -2.069 174.570 176.600 0.066 0.000 1.143 102 E CA 0.185 56.603 56.400 0.030 0.000 0.716 102 E CB -1.098 28.618 29.700 0.027 0.000 1.255 102 E HN 0.602 nan 8.360 nan 0.000 0.391 103 P HA -0.192 nan 4.420 nan 0.000 0.222 103 P C 1.172 178.587 177.300 0.192 0.000 1.147 103 P CA 1.284 64.473 63.100 0.148 0.000 0.790 103 P CB 0.311 32.074 31.700 0.105 0.000 0.780 104 Q N 0.135 120.004 119.800 0.116 0.000 2.135 104 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 104 Q C 2.268 178.318 176.000 0.083 0.000 0.981 104 Q CA 1.457 57.310 55.803 0.084 0.000 0.856 104 Q CB -1.779 26.988 28.738 0.048 0.000 0.902 104 Q HN 0.158 nan 8.270 nan 0.000 0.425 105 V N 0.038 120.012 119.914 0.100 0.000 2.407 105 V HA -0.164 3.956 4.120 0.000 0.000 0.245 105 V C 1.842 178.017 176.094 0.136 0.000 1.041 105 V CA 1.386 63.742 62.300 0.093 0.000 1.040 105 V CB -0.655 31.221 31.823 0.088 0.000 0.671 105 V HN 0.264 nan 8.190 nan 0.000 0.455 106 F N 1.990 121.963 119.950 0.038 0.000 2.091 106 F HA -0.237 4.290 4.527 0.000 0.000 0.299 106 F C 2.328 178.154 175.800 0.043 0.000 1.103 106 F CA 1.488 59.514 58.000 0.042 0.000 1.228 106 F CB -0.809 38.204 39.000 0.022 0.000 0.984 106 F HN 0.078 nan 8.300 nan 0.000 0.477 107 A N 0.220 123.094 122.820 0.090 0.000 1.873 107 A HA -0.244 4.076 4.320 0.000 0.000 0.218 107 A C 2.274 179.763 177.584 -0.159 0.000 1.193 107 A CA 1.916 53.934 52.037 -0.031 0.000 0.629 107 A CB -1.078 17.931 19.000 0.017 0.000 0.826 107 A HN 0.482 nan 8.150 nan 0.000 0.447 108 E N -0.239 119.914 120.200 -0.079 0.000 2.035 108 E HA -0.237 4.113 4.350 0.000 0.000 0.204 108 E C 2.077 178.614 176.600 -0.105 0.000 1.025 108 E CA 1.591 57.947 56.400 -0.075 0.000 0.835 108 E CB -0.564 29.120 29.700 -0.025 0.000 0.764 108 E HN 0.618 nan 8.360 nan 0.000 0.457 109 L N 0.401 121.568 121.223 -0.092 0.000 2.010 109 L HA -0.315 4.025 4.340 0.000 0.000 0.219 109 L C 2.663 179.434 176.870 -0.165 0.000 1.077 109 L CA 1.499 56.295 54.840 -0.073 0.000 0.773 109 L CB -0.750 41.312 42.059 0.004 0.000 0.892 109 L HN 0.058 nan 8.230 nan 0.000 0.436 110 V N -0.470 119.183 119.914 -0.435 0.000 2.222 110 V HA -0.360 3.760 4.120 0.000 0.000 0.252 110 V C 2.536 178.480 176.094 -0.251 0.000 1.060 110 V CA 2.182 64.164 62.300 -0.529 0.000 1.027 110 V CB -0.690 30.809 31.823 -0.540 0.000 0.644 110 V HN 0.477 nan 8.190 nan 0.000 0.448 111 E N 0.261 120.341 120.200 -0.200 0.000 2.035 111 E HA -0.237 4.113 4.350 0.000 0.000 0.204 111 E C 2.316 178.864 176.600 -0.086 0.000 1.025 111 E CA 1.388 57.710 56.400 -0.130 0.000 0.835 111 E CB -0.616 29.013 29.700 -0.118 0.000 0.764 111 E HN 0.481 nan 8.360 nan 0.000 0.457 112 R N 0.511 120.968 120.500 -0.071 0.000 2.204 112 R HA -0.162 4.178 4.340 0.000 0.000 0.253 112 R C 2.060 178.345 176.300 -0.026 0.000 1.172 112 R CA 1.388 57.464 56.100 -0.040 0.000 0.994 112 R CB -1.038 29.247 30.300 -0.026 0.000 0.874 112 R HN 0.260 nan 8.270 nan 0.000 0.462 113 A N 2.020 124.834 122.820 -0.010 0.000 1.850 113 A HA -0.095 4.225 4.320 0.000 0.000 0.212 113 A C 1.871 179.448 177.584 -0.012 0.000 1.208 113 A CA 1.010 53.065 52.037 0.029 0.000 0.609 113 A CB -0.261 18.858 19.000 0.198 0.000 0.860 113 A HN 0.364 nan 8.150 nan 0.000 0.448 114 K N 0.235 120.617 120.400 -0.030 0.000 2.616 114 K HA 0.226 4.546 4.320 0.000 0.000 0.192 114 K C 1.286 177.863 176.600 -0.039 0.000 1.031 114 K CA 0.927 57.193 56.287 -0.034 0.000 1.004 114 K CB -0.165 32.305 32.500 -0.049 0.000 0.810 114 K HN 0.277 nan 8.250 nan 0.000 0.497 115 A N 1.117 123.911 122.820 -0.043 0.000 2.044 115 A HA 0.281 4.601 4.320 0.000 0.000 0.213 115 A C 1.842 179.402 177.584 -0.040 0.000 1.169 115 A CA 0.525 52.538 52.037 -0.041 0.000 0.724 115 A CB 0.087 19.062 19.000 -0.041 0.000 0.840 115 A HN 0.390 nan 8.150 nan 0.000 0.463 116 A N -0.634 122.155 122.820 -0.051 0.000 2.797 116 A HA 0.411 4.731 4.320 0.000 0.000 0.287 116 A C 0.934 178.471 177.584 -0.079 0.000 1.369 116 A CA -0.156 51.842 52.037 -0.065 0.000 0.968 116 A CB -0.119 18.831 19.000 -0.082 0.000 1.069 116 A HN 0.291 nan 8.150 nan 0.000 0.571 117 Q N -0.330 119.440 119.800 -0.049 0.000 2.189 117 Q HA 0.300 4.640 4.340 0.000 0.000 0.223 117 Q C 0.820 176.814 176.000 -0.009 0.000 0.828 117 Q CA 0.741 56.526 55.803 -0.030 0.000 0.967 117 Q CB 1.047 29.778 28.738 -0.012 0.000 1.139 117 Q HN 1.021 nan 8.270 nan 0.000 0.497 118 G N 0.000 108.791 108.800 -0.014 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925