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 1xcq_1_M DATA FIRST_RESID 20 DATA SEQUENCE EVTIKVNLIF ADGKIQTAEF KGTFEEATAE AYRYAALHAK VNGEWTADLE DATA SEQUENCE DGGNHMNIKF AG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.633 176.600 0.055 0.000 1.382 20 E CA 0.000 56.427 56.400 0.044 0.000 0.976 20 E CB 0.000 29.717 29.700 0.028 0.000 0.812 21 V N 0.066 120.032 119.914 0.086 0.000 3.336 21 V HA 0.629 4.748 4.120 -0.000 0.000 0.314 21 V C 0.382 176.535 176.094 0.098 0.000 1.088 21 V CA -0.434 61.929 62.300 0.105 0.000 1.033 21 V CB 1.844 33.772 31.823 0.175 0.000 1.181 21 V HN 0.336 nan 8.190 nan 0.000 0.449 22 T N 2.099 116.714 114.554 0.102 0.000 2.890 22 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 22 T C -0.869 173.894 174.700 0.105 0.000 0.993 22 T CA -0.073 62.076 62.100 0.082 0.000 0.979 22 T CB 0.945 69.847 68.868 0.058 0.000 0.967 22 T HN 0.270 nan 8.240 nan 0.000 0.441 23 I N 3.426 124.055 120.570 0.098 0.000 2.307 23 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 23 I C 0.479 176.665 176.117 0.115 0.000 1.054 23 I CA -0.817 60.536 61.300 0.090 0.000 1.218 23 I CB 0.895 38.881 38.000 -0.024 0.000 1.398 23 I HN 0.403 nan 8.210 nan 0.000 0.475 24 K N 6.213 126.662 120.400 0.082 0.000 2.171 24 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 24 K C 0.182 176.710 176.600 -0.119 0.000 1.110 24 K CA -0.168 56.113 56.287 -0.009 0.000 0.952 24 K CB 0.393 32.862 32.500 -0.052 0.000 1.309 24 K HN 0.471 nan 8.250 nan 0.000 0.414 25 V N 3.313 123.249 119.914 0.037 0.000 3.857 25 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 25 V C -0.299 175.773 176.094 -0.037 0.000 0.992 25 V CA -0.076 62.246 62.300 0.037 0.000 0.998 25 V CB 1.030 32.984 31.823 0.219 0.000 1.234 25 V HN 0.999 nan 8.190 nan 0.000 0.438 26 N N 0.943 119.669 118.700 0.043 0.000 2.839 26 N HA 0.196 4.936 4.740 -0.000 0.000 0.258 26 N C -1.505 174.100 175.510 0.158 0.000 1.150 26 N CA -0.436 52.653 53.050 0.065 0.000 0.957 26 N CB 0.784 39.278 38.487 0.011 0.000 1.560 26 N HN 0.564 nan 8.380 nan 0.000 0.588 27 L N 4.387 125.755 121.223 0.241 0.000 2.315 27 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 27 L C 0.218 177.298 176.870 0.350 0.000 1.089 27 L CA -0.079 54.982 54.840 0.368 0.000 0.833 27 L CB 0.288 42.693 42.059 0.577 0.000 1.170 27 L HN 0.398 nan 8.230 nan 0.000 0.442 28 I N 3.635 124.405 120.570 0.333 0.000 2.495 28 I HA 0.275 4.445 4.170 -0.000 0.000 0.277 28 I C -0.614 175.644 176.117 0.235 0.000 1.045 28 I CA -0.274 61.189 61.300 0.272 0.000 1.135 28 I CB 0.807 38.922 38.000 0.193 0.000 1.241 28 I HN 0.318 nan 8.210 nan 0.000 0.469 29 F N 3.494 123.351 119.950 -0.155 0.000 2.410 29 F HA 0.386 4.913 4.527 0.000 0.000 0.348 29 F C 1.646 177.365 175.800 -0.135 0.000 1.106 29 F CA -0.085 57.709 58.000 -0.344 0.000 1.163 29 F CB 1.623 40.377 39.000 -0.409 0.000 1.129 29 F HN 0.574 nan 8.300 nan 0.000 0.516 30 A N 2.679 125.539 122.820 0.067 0.000 1.944 30 A HA -0.372 3.947 4.320 -0.000 0.000 0.222 30 A C 1.920 179.551 177.584 0.078 0.000 1.237 30 A CA 2.603 54.686 52.037 0.078 0.000 0.668 30 A CB -1.244 17.790 19.000 0.057 0.000 0.830 30 A HN 0.873 nan 8.150 nan 0.000 0.471 31 D N -2.352 118.101 120.400 0.089 0.000 2.203 31 D HA 0.168 4.808 4.640 -0.000 0.000 0.199 31 D C 1.400 177.721 176.300 0.036 0.000 0.997 31 D CA 2.049 56.082 54.000 0.056 0.000 0.863 31 D CB -0.351 40.470 40.800 0.035 0.000 0.928 31 D HN 0.943 nan 8.370 nan 0.000 0.458 32 G N -0.144 108.687 108.800 0.053 0.000 3.514 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 32 G C 0.119 175.030 174.900 0.019 0.000 1.098 32 G CA -0.131 44.989 45.100 0.032 0.000 0.884 32 G HN 0.616 nan 8.290 nan 0.000 0.433 33 K N 0.723 121.103 120.400 -0.032 0.000 2.344 33 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 33 K C -0.359 176.230 176.600 -0.018 0.000 0.988 33 K CA 0.186 56.420 56.287 -0.089 0.000 0.909 33 K CB 1.251 33.596 32.500 -0.259 0.000 0.968 33 K HN 0.274 nan 8.250 nan 0.000 0.505 34 I N 2.658 123.218 120.570 -0.017 0.000 2.796 34 I HA 0.058 4.228 4.170 -0.000 0.000 0.277 34 I C -0.299 175.850 176.117 0.053 0.000 1.331 34 I CA -0.391 60.952 61.300 0.071 0.000 0.983 34 I CB 0.842 38.889 38.000 0.078 0.000 1.410 34 I HN 0.838 nan 8.210 nan 0.000 0.561 35 Q N 2.824 122.646 119.800 0.037 0.000 2.967 35 Q HA 0.293 4.632 4.340 -0.000 0.000 0.201 35 Q C -0.330 175.742 176.000 0.121 0.000 1.148 35 Q CA 0.551 56.389 55.803 0.058 0.000 1.177 35 Q CB 0.633 29.430 28.738 0.098 0.000 1.323 35 Q HN 0.594 nan 8.270 nan 0.000 0.676 36 T N -1.490 113.126 114.554 0.102 0.000 3.087 36 T HA 0.662 5.012 4.350 -0.000 0.000 0.351 36 T C -1.455 173.258 174.700 0.023 0.000 1.520 36 T CA -0.703 61.443 62.100 0.077 0.000 1.111 36 T CB 1.455 70.341 68.868 0.029 0.000 1.353 36 T HN 0.753 nan 8.240 nan 0.000 0.481 37 A N 1.590 124.399 122.820 -0.018 0.000 2.567 37 A HA 0.942 5.262 4.320 -0.000 0.000 0.289 37 A C -1.606 175.825 177.584 -0.254 0.000 1.177 37 A CA -0.974 50.953 52.037 -0.185 0.000 0.694 37 A CB 1.588 20.409 19.000 -0.299 0.000 1.292 37 A HN 0.798 nan 8.150 nan 0.000 0.425 38 E N -0.839 119.038 120.200 -0.538 0.000 2.369 38 E HA 0.690 5.040 4.350 -0.000 0.000 0.270 38 E C -1.929 174.197 176.600 -0.790 0.000 0.909 38 E CA -0.357 55.784 56.400 -0.432 0.000 0.775 38 E CB 2.230 31.814 29.700 -0.194 0.000 1.270 38 E HN 0.411 nan 8.360 nan 0.000 0.445 39 F N 0.639 120.533 119.950 -0.093 0.000 2.588 39 F HA 0.369 4.896 4.527 0.000 0.000 0.310 39 F C 1.057 176.815 175.800 -0.070 0.000 1.082 39 F CA -1.023 56.916 58.000 -0.101 0.000 0.929 39 F CB 1.262 40.187 39.000 -0.126 0.000 1.254 39 F HN 0.308 nan 8.300 nan 0.000 0.455 40 K N 0.869 121.325 120.400 0.093 0.000 2.606 40 K HA -0.240 4.080 4.320 -0.000 0.000 0.103 40 K C 1.202 177.825 176.600 0.038 0.000 0.676 40 K CA 2.118 58.427 56.287 0.037 0.000 0.840 40 K CB -0.876 31.645 32.500 0.037 0.000 0.261 40 K HN 0.960 nan 8.250 nan 0.000 1.066 41 G N -1.288 107.536 108.800 0.041 0.000 2.529 41 G HA2 0.073 4.033 3.960 -0.000 0.000 0.193 41 G HA3 0.073 4.033 3.960 -0.000 0.000 0.193 41 G C -0.502 174.441 174.900 0.072 0.000 1.230 41 G CA 0.152 45.283 45.100 0.050 0.000 0.668 41 G HN 0.511 nan 8.290 nan 0.000 0.665 42 T N 1.719 116.310 114.554 0.062 0.000 2.946 42 T HA 0.083 4.432 4.350 -0.000 0.000 0.312 42 T C 0.714 175.491 174.700 0.129 0.000 1.066 42 T CA -0.021 62.130 62.100 0.085 0.000 1.138 42 T CB 1.211 70.112 68.868 0.056 0.000 1.014 42 T HN 0.121 nan 8.240 nan 0.000 0.544 43 F N 1.756 121.697 119.950 -0.016 0.000 2.025 43 F HA -0.007 4.520 4.527 -0.001 0.000 0.291 43 F C 2.420 178.190 175.800 -0.050 0.000 1.150 43 F CA 1.410 59.393 58.000 -0.029 0.000 1.166 43 F CB -0.329 38.659 39.000 -0.020 0.000 0.995 43 F HN 0.717 nan 8.300 nan 0.000 0.474 44 E N -0.426 119.906 120.200 0.220 0.000 2.339 44 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 44 E C 1.681 178.253 176.600 -0.047 0.000 1.015 44 E CA 1.317 57.759 56.400 0.070 0.000 0.841 44 E CB -0.118 29.628 29.700 0.078 0.000 0.754 44 E HN 0.418 nan 8.360 nan 0.000 0.508 45 E N 0.281 120.459 120.200 -0.036 0.000 2.075 45 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 45 E C 1.901 178.436 176.600 -0.108 0.000 0.950 45 E CA 0.952 57.318 56.400 -0.055 0.000 0.859 45 E CB -0.340 29.355 29.700 -0.009 0.000 0.846 45 E HN 0.119 nan 8.360 nan 0.000 0.467 46 A N -0.067 122.694 122.820 -0.099 0.000 1.997 46 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 46 A C 2.320 179.701 177.584 -0.339 0.000 1.172 46 A CA 2.432 54.387 52.037 -0.137 0.000 0.645 46 A CB -1.150 17.822 19.000 -0.046 0.000 0.813 46 A HN 0.377 nan 8.150 nan 0.000 0.454 47 T N -0.412 113.876 114.554 -0.444 0.000 2.896 47 T HA 0.184 4.534 4.350 -0.000 0.000 0.263 47 T C 1.906 176.233 174.700 -0.622 0.000 1.050 47 T CA 0.988 62.714 62.100 -0.623 0.000 1.140 47 T CB -0.226 68.199 68.868 -0.738 0.000 0.877 47 T HN 0.579 nan 8.240 nan 0.000 0.457 48 A N 0.616 123.190 122.820 -0.411 0.000 2.255 48 A HA 0.118 4.438 4.320 -0.000 0.000 0.206 48 A C 1.768 179.258 177.584 -0.157 0.000 1.193 48 A CA 0.767 52.641 52.037 -0.272 0.000 0.794 48 A CB -0.329 18.579 19.000 -0.154 0.000 0.794 48 A HN 0.519 nan 8.150 nan 0.000 0.481 49 E N -1.857 118.200 120.200 -0.239 0.000 2.500 49 E HA 0.288 4.638 4.350 -0.000 0.000 0.217 49 E C 1.806 178.198 176.600 -0.347 0.000 0.848 49 E CA 0.567 56.864 56.400 -0.172 0.000 1.217 49 E CB 0.275 29.921 29.700 -0.090 0.000 1.217 49 E HN 0.477 nan 8.360 nan 0.000 0.573 50 A N 0.550 122.955 122.820 -0.692 0.000 1.897 50 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 50 A C 1.580 178.998 177.584 -0.278 0.000 1.181 50 A CA 0.941 52.397 52.037 -0.969 0.000 0.620 50 A CB -0.507 17.877 19.000 -1.027 0.000 0.821 50 A HN 0.251 nan 8.150 nan 0.000 0.443 51 Y N -0.116 119.948 120.300 -0.393 0.000 2.242 51 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 51 Y C 2.423 178.244 175.900 -0.131 0.000 1.137 51 Y CA 0.876 58.789 58.100 -0.311 0.000 1.181 51 Y CB -0.897 37.500 38.460 -0.105 0.000 0.989 51 Y HN 0.355 nan 8.280 nan 0.000 0.527 52 R N -0.583 119.955 120.500 0.063 0.000 2.117 52 R HA -0.264 4.075 4.340 -0.000 0.000 0.243 52 R C 2.064 178.434 176.300 0.116 0.000 1.143 52 R CA 1.742 57.889 56.100 0.079 0.000 0.968 52 R CB -0.686 29.641 30.300 0.045 0.000 0.863 52 R HN 0.348 nan 8.270 nan 0.000 0.444 53 Y N 0.544 120.814 120.300 -0.051 0.000 2.220 53 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 53 Y C 2.203 178.092 175.900 -0.019 0.000 1.129 53 Y CA 0.995 59.095 58.100 -0.000 0.000 1.161 53 Y CB -0.575 37.917 38.460 0.054 0.000 0.997 53 Y HN 0.183 nan 8.280 nan 0.000 0.522 54 A N 0.647 123.376 122.820 -0.152 0.000 1.852 54 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 54 A C 2.483 179.936 177.584 -0.219 0.000 1.215 54 A CA 2.933 54.658 52.037 -0.521 0.000 0.641 54 A CB -1.694 16.524 19.000 -1.304 0.000 0.838 54 A HN 0.569 nan 8.150 nan 0.000 0.450 55 A N -0.680 122.141 122.820 0.002 0.000 1.851 55 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 55 A C 2.289 179.902 177.584 0.049 0.000 1.195 55 A CA 1.787 53.886 52.037 0.104 0.000 0.622 55 A CB -0.946 18.132 19.000 0.130 0.000 0.831 55 A HN 0.822 nan 8.150 nan 0.000 0.444 56 L N -1.395 119.843 121.223 0.024 0.000 2.021 56 L HA -0.327 4.013 4.340 -0.000 0.000 0.215 56 L C 2.561 179.432 176.870 0.001 0.000 1.074 56 L CA 2.589 57.435 54.840 0.010 0.000 0.760 56 L CB -0.462 41.603 42.059 0.010 0.000 0.889 56 L HN 0.702 nan 8.230 nan 0.000 0.433 57 H N -1.223 117.722 119.070 -0.209 0.000 2.299 57 H HA -0.125 4.431 4.556 -0.000 0.000 0.302 57 H C 2.103 177.446 175.328 0.025 0.000 1.078 57 H CA 0.822 56.761 56.048 -0.181 0.000 1.323 57 H CB 0.081 29.582 29.762 -0.435 0.000 1.381 57 H HN 0.587 nan 8.280 nan 0.000 0.498 58 A N 1.560 124.494 122.820 0.190 0.000 2.240 58 A HA -0.222 4.097 4.320 -0.000 0.000 0.199 58 A C 0.933 178.604 177.584 0.144 0.000 1.172 58 A CA 1.315 53.472 52.037 0.200 0.000 0.807 58 A CB -0.702 18.375 19.000 0.128 0.000 0.830 58 A HN 0.371 nan 8.150 nan 0.000 0.527 59 K N -0.924 119.536 120.400 0.100 0.000 1.819 59 K HA 0.152 4.472 4.320 -0.000 0.000 0.222 59 K C -0.072 176.572 176.600 0.073 0.000 1.205 59 K CA 1.193 57.521 56.287 0.069 0.000 1.441 59 K CB -0.402 32.129 32.500 0.053 0.000 0.860 59 K HN 1.017 nan 8.250 nan 0.000 0.354 60 V N 0.332 120.293 119.914 0.077 0.000 6.069 60 V HA -0.122 3.998 4.120 -0.000 0.000 1.011 60 V C -0.221 175.921 176.094 0.080 0.000 2.788 60 V CA 0.412 62.758 62.300 0.076 0.000 5.231 60 V CB -0.818 31.062 31.823 0.094 0.000 0.180 60 V HN 0.812 nan 8.190 nan 0.000 0.698 61 N N 0.398 119.143 118.700 0.074 0.000 2.113 61 N HA 0.457 5.196 4.740 -0.000 0.000 0.236 61 N C 0.559 176.109 175.510 0.067 0.000 1.263 61 N CA 1.092 54.158 53.050 0.026 0.000 0.831 61 N CB 2.250 40.615 38.487 -0.203 0.000 1.259 61 N HN 1.154 nan 8.380 nan 0.000 0.469 62 G N 1.598 110.467 108.800 0.115 0.000 2.435 62 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.603 62 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.603 62 G C -1.368 173.585 174.900 0.087 0.000 1.496 62 G CA -0.896 44.257 45.100 0.088 0.000 0.896 62 G HN -0.029 nan 8.290 nan 0.000 0.657 63 E N 0.858 121.066 120.200 0.013 0.000 2.604 63 E HA 0.224 4.574 4.350 -0.000 0.000 0.267 63 E C 0.831 177.374 176.600 -0.095 0.000 0.970 63 E CA 1.046 57.411 56.400 -0.059 0.000 0.956 63 E CB 0.378 30.003 29.700 -0.124 0.000 0.939 63 E HN 0.596 nan 8.360 nan 0.000 0.465 64 W N 3.553 124.671 121.300 -0.303 0.000 2.329 64 W HA 0.489 5.149 4.660 -0.000 0.000 0.312 64 W C -0.410 175.910 176.519 -0.332 0.000 1.054 64 W CA -0.893 56.183 57.345 -0.448 0.000 1.245 64 W CB 0.562 29.610 29.460 -0.687 0.000 1.255 64 W HN 0.429 nan 8.180 nan 0.000 0.436 65 T N 2.081 116.617 114.554 -0.031 0.000 2.920 65 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 65 T C -0.300 174.507 174.700 0.177 0.000 1.093 65 T CA 0.514 62.583 62.100 -0.053 0.000 0.944 65 T CB 1.349 70.174 68.868 -0.071 0.000 1.605 65 T HN 1.159 nan 8.240 nan 0.000 0.590 66 A N 0.399 123.283 122.820 0.107 0.000 2.343 66 A HA 0.585 4.904 4.320 -0.000 0.000 0.296 66 A C -1.942 175.699 177.584 0.095 0.000 1.020 66 A CA -0.654 51.460 52.037 0.128 0.000 0.579 66 A CB 0.112 19.251 19.000 0.231 0.000 1.441 66 A HN 0.816 nan 8.150 nan 0.000 0.552 67 D N -1.828 118.629 120.400 0.095 0.000 2.652 67 D HA 0.778 5.418 4.640 -0.000 0.000 0.285 67 D C -1.534 174.829 176.300 0.105 0.000 1.173 67 D CA -0.241 53.814 54.000 0.092 0.000 0.981 67 D CB 2.035 42.886 40.800 0.084 0.000 1.440 67 D HN 0.962 nan 8.370 nan 0.000 0.485 68 L N 0.678 121.966 121.223 0.108 0.000 2.973 68 L HA 0.283 4.623 4.340 -0.000 0.000 0.254 68 L C -1.447 175.495 176.870 0.120 0.000 0.947 68 L CA 0.028 54.940 54.840 0.120 0.000 1.064 68 L CB 1.022 43.155 42.059 0.123 0.000 1.534 68 L HN 0.556 nan 8.230 nan 0.000 0.504 69 E N 1.867 122.145 120.200 0.130 0.000 2.538 69 E HA 0.525 4.875 4.350 -0.000 0.000 0.232 69 E C -0.822 175.844 176.600 0.110 0.000 0.830 69 E CA -0.732 55.732 56.400 0.107 0.000 0.916 69 E CB 0.785 30.532 29.700 0.079 0.000 1.567 69 E HN 0.461 nan 8.360 nan 0.000 0.389 70 D N -0.216 120.226 120.400 0.070 0.000 2.708 70 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 70 D C 0.658 177.007 176.300 0.083 0.000 1.146 70 D CA 1.485 55.520 54.000 0.058 0.000 0.662 70 D CB -1.453 39.373 40.800 0.044 0.000 1.059 70 D HN 0.908 nan 8.370 nan 0.000 0.428 71 G N -1.301 107.547 108.800 0.080 0.000 2.159 71 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.256 71 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.256 71 G C 1.022 176.020 174.900 0.163 0.000 0.977 71 G CA 0.825 45.964 45.100 0.065 0.000 0.652 71 G HN 1.609 nan 8.290 nan 0.000 0.531 72 G N -1.171 107.768 108.800 0.232 0.000 2.138 72 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.193 72 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.193 72 G C 0.680 175.783 174.900 0.338 0.000 0.998 72 G CA 0.968 46.287 45.100 0.366 0.000 0.668 72 G HN 0.818 nan 8.290 nan 0.000 0.516 73 N N -1.071 117.786 118.700 0.262 0.000 2.336 73 N HA 0.055 4.795 4.740 -0.000 0.000 0.177 73 N C 1.095 176.744 175.510 0.231 0.000 1.018 73 N CA 0.351 53.537 53.050 0.227 0.000 0.878 73 N CB 0.153 38.758 38.487 0.196 0.000 0.997 73 N HN 0.505 nan 8.380 nan 0.000 0.433 74 H N -0.138 118.984 119.070 0.086 0.000 2.523 74 H HA 0.564 5.120 4.556 -0.000 0.000 0.317 74 H C -0.596 174.774 175.328 0.069 0.000 1.511 74 H CA -0.121 55.971 56.048 0.074 0.000 1.499 74 H CB 0.926 30.728 29.762 0.067 0.000 1.742 74 H HN -0.126 nan 8.280 nan 0.000 0.750 75 M N 1.386 121.065 119.600 0.133 0.000 2.431 75 M HA 0.178 4.658 4.480 -0.000 0.000 0.213 75 M C -2.147 174.182 176.300 0.049 0.000 0.955 75 M CA -0.142 55.203 55.300 0.074 0.000 0.844 75 M CB 0.745 33.363 32.600 0.031 0.000 2.440 75 M HN 0.539 nan 8.290 nan 0.000 0.434 76 N N 5.975 124.724 118.700 0.081 0.000 2.426 76 N HA 0.438 5.178 4.740 -0.000 0.000 0.257 76 N C -1.225 174.316 175.510 0.051 0.000 1.002 76 N CA -0.391 52.707 53.050 0.081 0.000 0.942 76 N CB 1.464 40.011 38.487 0.101 0.000 1.112 76 N HN 0.452 nan 8.380 nan 0.000 0.499 77 I N 2.989 123.583 120.570 0.041 0.000 2.354 77 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 77 I C 0.189 176.335 176.117 0.049 0.000 1.007 77 I CA -0.566 60.702 61.300 -0.053 0.000 1.167 77 I CB 0.899 38.817 38.000 -0.137 0.000 1.320 77 I HN 0.232 nan 8.210 nan 0.000 0.458 78 K N 5.674 126.090 120.400 0.027 0.000 2.207 78 K HA 0.619 4.939 4.320 -0.000 0.000 0.255 78 K C -0.504 176.173 176.600 0.127 0.000 0.941 78 K CA -0.541 55.850 56.287 0.173 0.000 0.825 78 K CB 1.953 34.513 32.500 0.100 0.000 1.119 78 K HN 0.078 nan 8.250 nan 0.000 0.430 79 F N 0.331 120.179 119.950 -0.170 0.000 2.705 79 F HA 0.500 5.027 4.527 0.000 0.000 0.163 79 F C 1.316 177.068 175.800 -0.080 0.000 1.132 79 F CA 0.090 57.997 58.000 -0.155 0.000 0.927 79 F CB -0.392 38.402 39.000 -0.343 0.000 2.137 79 F HN 0.690 nan 8.300 nan 0.000 0.649 80 A N -1.204 121.690 122.820 0.124 0.000 1.950 80 A HA 0.639 4.959 4.320 -0.000 0.000 0.132 80 A C 0.132 177.743 177.584 0.044 0.000 1.544 80 A CA 0.405 52.477 52.037 0.058 0.000 2.723 80 A CB -0.125 18.899 19.000 0.039 0.000 2.842 80 A HN 1.272 nan 8.150 nan 0.000 1.249 81 G N 0.000 108.823 108.800 0.038 0.000 0.000 81 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 81 G CA 0.000 45.120 45.100 0.033 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000