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_O 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 0.000 176.625 176.600 0.042 0.000 1.382 20 E CA 0.000 56.418 56.400 0.030 0.000 0.976 20 E CB 0.000 29.712 29.700 0.019 0.000 0.812 21 V N 1.095 121.036 119.914 0.045 0.000 3.314 21 V HA 0.564 4.684 4.120 0.000 0.000 0.285 21 V C -1.487 174.642 176.094 0.057 0.000 1.630 21 V CA -0.588 61.748 62.300 0.061 0.000 1.054 21 V CB 2.555 34.430 31.823 0.087 0.000 1.191 21 V HN 0.809 nan 8.190 nan 0.000 0.472 22 T N 2.351 116.945 114.554 0.068 0.000 3.842 22 T HA 0.461 4.811 4.350 0.000 0.000 0.336 22 T C -0.843 173.908 174.700 0.086 0.000 0.900 22 T CA -0.194 61.946 62.100 0.066 0.000 1.022 22 T CB 0.702 69.592 68.868 0.036 0.000 1.068 22 T HN 0.480 nan 8.240 nan 0.000 0.464 23 I N 3.432 124.079 120.570 0.129 0.000 2.260 23 I HA 0.197 4.367 4.170 0.000 0.000 0.297 23 I C 0.692 176.919 176.117 0.182 0.000 1.143 23 I CA -0.329 61.061 61.300 0.150 0.000 1.271 23 I CB 0.217 38.296 38.000 0.132 0.000 1.461 23 I HN 0.283 nan 8.210 nan 0.000 0.530 24 K N 4.886 125.362 120.400 0.126 0.000 2.349 24 K HA 0.285 4.605 4.320 0.000 0.000 0.289 24 K C -0.604 176.122 176.600 0.211 0.000 1.064 24 K CA -0.113 56.237 56.287 0.104 0.000 0.947 24 K CB 1.746 34.229 32.500 -0.030 0.000 1.007 24 K HN 0.290 nan 8.250 nan 0.000 0.478 25 V N 5.674 125.743 119.914 0.257 0.000 2.409 25 V HA 0.205 4.325 4.120 0.000 0.000 0.291 25 V C -0.579 175.658 176.094 0.238 0.000 1.020 25 V CA -0.908 61.556 62.300 0.273 0.000 0.848 25 V CB 1.269 33.282 31.823 0.316 0.000 0.990 25 V HN 0.732 nan 8.190 nan 0.000 0.430 26 N N 6.196 125.023 118.700 0.212 0.000 2.483 26 N HA 0.504 5.244 4.740 0.000 0.000 0.269 26 N C -0.986 174.601 175.510 0.128 0.000 1.209 26 N CA -0.186 52.961 53.050 0.160 0.000 0.969 26 N CB 1.760 40.338 38.487 0.153 0.000 1.173 26 N HN 0.554 nan 8.380 nan 0.000 0.475 27 L N 2.242 123.536 121.223 0.119 0.000 2.446 27 L HA 0.445 4.785 4.340 0.000 0.000 0.268 27 L C -0.946 175.952 176.870 0.048 0.000 0.975 27 L CA -0.741 54.137 54.840 0.063 0.000 0.848 27 L CB 1.431 43.644 42.059 0.257 0.000 1.225 27 L HN 0.264 nan 8.230 nan 0.000 0.410 28 I N 2.987 123.434 120.570 -0.204 0.000 2.392 28 I HA 0.498 4.668 4.170 0.000 0.000 0.295 28 I C -0.169 175.659 176.117 -0.481 0.000 0.985 28 I CA 0.104 61.314 61.300 -0.150 0.000 1.221 28 I CB 1.231 39.154 38.000 -0.127 0.000 1.366 28 I HN 0.191 nan 8.210 nan 0.000 0.467 29 F N 2.643 122.265 119.950 -0.546 0.000 2.631 29 F HA 0.610 5.137 4.527 0.000 0.000 0.350 29 F C 1.406 177.110 175.800 -0.161 0.000 1.080 29 F CA -0.664 56.943 58.000 -0.656 0.000 1.026 29 F CB 0.638 39.437 39.000 -0.335 0.000 1.347 29 F HN 0.459 nan 8.300 nan 0.000 0.501 30 A N 0.057 123.049 122.820 0.288 0.000 1.933 30 A HA -0.157 4.163 4.320 0.000 0.000 0.218 30 A C 1.378 179.042 177.584 0.133 0.000 1.175 30 A CA 1.944 54.106 52.037 0.207 0.000 0.628 30 A CB -1.061 18.078 19.000 0.233 0.000 0.814 30 A HN 0.709 nan 8.150 nan 0.000 0.444 31 D N -1.395 119.086 120.400 0.135 0.000 2.323 31 D HA 0.361 5.001 4.640 0.000 0.000 0.239 31 D C 1.035 177.356 176.300 0.034 0.000 1.129 31 D CA 0.895 54.937 54.000 0.069 0.000 0.865 31 D CB -0.756 40.071 40.800 0.046 0.000 0.913 31 D HN 0.810 nan 8.370 nan 0.000 0.517 32 G N 1.599 110.423 108.800 0.040 0.000 2.496 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.243 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.243 32 G C -0.803 174.090 174.900 -0.011 0.000 1.176 32 G CA 0.233 45.340 45.100 0.010 0.000 0.940 32 G HN 0.958 nan 8.290 nan 0.000 0.573 33 K N -0.717 119.657 120.400 -0.044 0.000 7.012 33 K HA -0.099 4.222 4.320 0.000 0.000 0.677 33 K C 0.585 177.149 176.600 -0.060 0.000 2.516 33 K CA 1.348 57.582 56.287 -0.088 0.000 1.841 33 K CB -1.504 30.889 32.500 -0.178 0.000 1.900 33 K HN 2.045 nan 8.250 nan 0.000 0.293 34 I N -1.467 119.080 120.570 -0.037 0.000 4.019 34 I HA 0.336 4.506 4.170 0.000 0.000 0.257 34 I C -0.391 175.734 176.117 0.014 0.000 1.421 34 I CA -0.863 60.446 61.300 0.016 0.000 0.967 34 I CB 1.043 39.055 38.000 0.019 0.000 1.591 34 I HN 0.602 nan 8.210 nan 0.000 0.671 35 Q N 1.395 121.240 119.800 0.076 0.000 3.660 35 Q HA 0.227 4.567 4.340 0.000 0.000 0.194 35 Q C -1.295 174.755 176.000 0.083 0.000 0.872 35 Q CA -0.252 55.602 55.803 0.084 0.000 0.756 35 Q CB 1.275 30.120 28.738 0.178 0.000 1.443 35 Q HN 0.720 nan 8.270 nan 0.000 0.460 36 T N 1.622 116.202 114.554 0.044 0.000 2.758 36 T HA 0.348 4.698 4.350 0.000 0.000 0.281 36 T C 0.129 174.840 174.700 0.017 0.000 0.963 36 T CA 0.515 62.637 62.100 0.035 0.000 1.201 36 T CB 0.147 69.018 68.868 0.005 0.000 0.906 36 T HN 0.493 nan 8.240 nan 0.000 0.528 37 A N 4.368 127.210 122.820 0.036 0.000 2.389 37 A HA 0.871 5.191 4.320 0.000 0.000 0.293 37 A C -0.395 177.140 177.584 -0.083 0.000 1.186 37 A CA -0.883 51.121 52.037 -0.055 0.000 0.828 37 A CB 1.485 20.470 19.000 -0.025 0.000 1.369 37 A HN 0.729 nan 8.150 nan 0.000 0.446 38 E N -1.222 118.804 120.200 -0.289 0.000 2.408 38 E HA 0.639 4.989 4.350 0.000 0.000 0.275 38 E C -2.068 174.209 176.600 -0.538 0.000 0.935 38 E CA -0.286 55.990 56.400 -0.207 0.000 0.775 38 E CB 2.275 31.898 29.700 -0.128 0.000 1.277 38 E HN 0.416 nan 8.360 nan 0.000 0.455 39 F N 0.799 120.718 119.950 -0.052 0.000 2.574 39 F HA 0.451 4.978 4.527 0.000 0.000 0.313 39 F C -0.591 175.186 175.800 -0.038 0.000 1.130 39 F CA -0.785 57.177 58.000 -0.063 0.000 0.936 39 F CB 1.935 40.895 39.000 -0.067 0.000 1.219 39 F HN 0.072 nan 8.300 nan 0.000 0.445 40 K N 1.776 122.241 120.400 0.109 0.000 2.443 40 K HA 0.855 5.175 4.320 0.000 0.000 0.252 40 K C -0.023 176.612 176.600 0.058 0.000 0.933 40 K CA -0.722 55.604 56.287 0.065 0.000 0.792 40 K CB 2.486 34.999 32.500 0.022 0.000 1.185 40 K HN 0.839 nan 8.250 nan 0.000 0.425 41 G N 0.835 109.668 108.800 0.055 0.000 2.520 41 G HA2 0.056 4.016 3.960 0.000 0.000 0.067 41 G HA3 0.056 4.016 3.960 0.000 0.000 0.067 41 G C -1.249 173.681 174.900 0.049 0.000 0.977 41 G CA -0.567 44.559 45.100 0.044 0.000 1.152 41 G HN 0.424 nan 8.290 nan 0.000 0.479 42 T N 0.864 115.445 114.554 0.046 0.000 2.856 42 T HA 0.449 4.799 4.350 0.000 0.000 0.283 42 T C 0.607 175.364 174.700 0.095 0.000 1.008 42 T CA -0.016 62.126 62.100 0.070 0.000 0.997 42 T CB 2.135 71.038 68.868 0.058 0.000 0.992 42 T HN 0.650 nan 8.240 nan 0.000 0.454 43 F N 1.595 121.534 119.950 -0.017 0.000 2.192 43 F HA -0.139 4.388 4.527 0.000 0.000 0.301 43 F C 2.008 177.777 175.800 -0.052 0.000 1.079 43 F CA 1.766 59.750 58.000 -0.026 0.000 1.303 43 F CB 0.120 39.111 39.000 -0.016 0.000 1.024 43 F HN 0.763 nan 8.300 nan 0.000 0.494 44 E N 0.321 120.582 120.200 0.102 0.000 2.011 44 E HA -0.175 4.175 4.350 0.000 0.000 0.191 44 E C 1.799 178.341 176.600 -0.097 0.000 0.979 44 E CA 1.111 57.506 56.400 -0.007 0.000 0.822 44 E CB -0.254 29.476 29.700 0.050 0.000 0.782 44 E HN 0.525 nan 8.360 nan 0.000 0.459 45 E N -0.171 120.007 120.200 -0.036 0.000 2.533 45 E HA -0.132 4.218 4.350 0.000 0.000 0.203 45 E C 1.025 177.582 176.600 -0.070 0.000 1.101 45 E CA 0.349 56.719 56.400 -0.049 0.000 0.894 45 E CB 0.176 29.868 29.700 -0.013 0.000 0.843 45 E HN 0.247 nan 8.360 nan 0.000 0.552 46 A N 0.700 123.452 122.820 -0.113 0.000 2.026 46 A HA -0.037 4.283 4.320 0.000 0.000 0.201 46 A C 2.316 179.714 177.584 -0.310 0.000 1.318 46 A CA 0.672 52.627 52.037 -0.136 0.000 0.857 46 A CB -0.396 18.570 19.000 -0.057 0.000 0.939 46 A HN 0.306 nan 8.150 nan 0.000 0.476 47 T N -1.485 112.819 114.554 -0.417 0.000 2.803 47 T HA -0.028 4.322 4.350 0.000 0.000 0.269 47 T C 1.823 176.070 174.700 -0.756 0.000 1.052 47 T CA 1.796 63.534 62.100 -0.602 0.000 1.136 47 T CB -0.432 68.013 68.868 -0.704 0.000 0.864 47 T HN 0.488 nan 8.240 nan 0.000 0.467 48 A N 1.525 124.054 122.820 -0.485 0.000 1.874 48 A HA 0.080 4.400 4.320 0.000 0.000 0.214 48 A C 2.305 179.762 177.584 -0.212 0.000 1.189 48 A CA 1.375 53.214 52.037 -0.329 0.000 0.615 48 A CB -0.798 18.083 19.000 -0.199 0.000 0.830 48 A HN 0.611 nan 8.150 nan 0.000 0.443 49 E N -0.065 120.021 120.200 -0.190 0.000 2.209 49 E HA -0.158 4.192 4.350 0.000 0.000 0.196 49 E C 2.004 178.430 176.600 -0.292 0.000 0.993 49 E CA 0.972 57.311 56.400 -0.100 0.000 0.819 49 E CB -0.187 29.521 29.700 0.012 0.000 0.745 49 E HN 0.573 nan 8.360 nan 0.000 0.477 50 A N 0.343 122.772 122.820 -0.651 0.000 1.832 50 A HA -0.143 4.177 4.320 0.000 0.000 0.214 50 A C 1.916 179.333 177.584 -0.279 0.000 1.204 50 A CA 1.278 52.740 52.037 -0.958 0.000 0.606 50 A CB -1.151 17.356 19.000 -0.822 0.000 0.849 50 A HN 0.455 nan 8.150 nan 0.000 0.445 51 Y N -0.420 119.643 120.300 -0.394 0.000 2.102 51 Y HA -0.359 4.191 4.550 0.000 0.000 0.280 51 Y C 2.864 178.607 175.900 -0.261 0.000 1.178 51 Y CA 1.354 59.233 58.100 -0.368 0.000 1.146 51 Y CB -0.258 38.163 38.460 -0.066 0.000 0.968 51 Y HN 0.199 nan 8.280 nan 0.000 0.504 52 R N -0.194 120.344 120.500 0.063 0.000 2.122 52 R HA -0.248 4.092 4.340 0.000 0.000 0.236 52 R C 2.037 178.351 176.300 0.023 0.000 1.129 52 R CA 2.032 58.163 56.100 0.051 0.000 0.925 52 R CB -1.535 28.803 30.300 0.065 0.000 0.850 52 R HN 0.389 nan 8.270 nan 0.000 0.431 53 Y N 0.903 121.154 120.300 -0.081 0.000 2.181 53 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 53 Y C 1.919 177.567 175.900 -0.420 0.000 1.179 53 Y CA 1.260 59.347 58.100 -0.020 0.000 1.179 53 Y CB -0.819 37.811 38.460 0.284 0.000 0.973 53 Y HN 0.167 nan 8.280 nan 0.000 0.519 54 A N 0.437 122.957 122.820 -0.501 0.000 1.844 54 A HA -0.184 4.136 4.320 0.000 0.000 0.214 54 A C 2.562 179.580 177.584 -0.943 0.000 1.217 54 A CA 2.620 54.053 52.037 -1.006 0.000 0.644 54 A CB -1.781 16.244 19.000 -1.626 0.000 0.850 54 A HN 0.654 nan 8.150 nan 0.000 0.456 55 A N -0.961 121.599 122.820 -0.433 0.000 1.944 55 A HA -0.266 4.054 4.320 0.000 0.000 0.222 55 A C 2.021 179.432 177.584 -0.288 0.000 1.237 55 A CA 2.382 54.303 52.037 -0.194 0.000 0.668 55 A CB -1.031 17.986 19.000 0.028 0.000 0.830 55 A HN 1.177 nan 8.150 nan 0.000 0.471 56 L N -1.385 119.646 121.223 -0.320 0.000 2.408 56 L HA -0.262 4.078 4.340 0.000 0.000 0.220 56 L C 1.656 178.464 176.870 -0.103 0.000 1.112 56 L CA 2.502 57.231 54.840 -0.186 0.000 0.782 56 L CB -0.702 41.289 42.059 -0.112 0.000 0.898 56 L HN 0.702 nan 8.230 nan 0.000 0.442 57 H N -2.540 116.418 119.070 -0.186 0.000 4.643 57 H HA 0.579 5.135 4.556 0.000 0.000 0.109 57 H C 1.740 176.965 175.328 -0.172 0.000 1.249 57 H CA 0.310 56.265 56.048 -0.156 0.000 0.820 57 H CB -1.018 28.649 29.762 -0.159 0.000 1.474 57 H HN -0.029 nan 8.280 nan 0.000 0.233 58 A N 1.371 124.064 122.820 -0.212 0.000 4.989 58 A HA -0.397 3.923 4.320 0.000 0.000 0.363 58 A C 0.967 178.442 177.584 -0.182 0.000 1.592 58 A CA 2.238 54.055 52.037 -0.365 0.000 0.704 58 A CB -2.019 16.865 19.000 -0.193 0.000 1.532 58 A HN 0.475 nan 8.150 nan 0.000 0.440 59 K N -0.023 120.316 120.400 -0.103 0.000 1.948 59 K HA 0.278 4.598 4.320 0.000 0.000 0.231 59 K C 0.374 176.964 176.600 -0.017 0.000 1.136 59 K CA 0.861 57.117 56.287 -0.053 0.000 1.185 59 K CB -0.033 32.446 32.500 -0.035 0.000 1.090 59 K HN 1.254 nan 8.250 nan 0.000 0.302 60 V N 1.215 121.128 119.914 -0.002 0.000 4.343 60 V HA -0.058 4.062 4.120 0.000 0.000 0.407 60 V C -0.335 175.821 176.094 0.103 0.000 1.954 60 V CA 0.520 62.853 62.300 0.055 0.000 1.843 60 V CB -0.401 31.471 31.823 0.083 0.000 1.016 60 V HN 0.726 nan 8.190 nan 0.000 0.338 61 N N -0.040 118.704 118.700 0.073 0.000 1.986 61 N HA 0.514 5.254 4.740 0.000 0.000 0.227 61 N C 0.021 175.584 175.510 0.088 0.000 1.387 61 N CA 1.000 54.175 53.050 0.209 0.000 0.810 61 N CB 1.882 40.747 38.487 0.629 0.000 1.140 61 N HN 1.214 nan 8.380 nan 0.000 0.504 62 G N 0.316 109.037 108.800 -0.132 0.000 2.440 62 G HA2 -0.109 3.851 3.960 0.000 0.000 0.684 62 G HA3 -0.109 3.851 3.960 0.000 0.000 0.684 62 G C -1.432 173.245 174.900 -0.371 0.000 1.309 62 G CA -0.916 44.073 45.100 -0.185 0.000 0.931 62 G HN 0.134 nan 8.290 nan 0.000 0.612 63 E N 0.100 120.174 120.200 -0.210 0.000 2.349 63 E HA 0.357 4.707 4.350 0.000 0.000 0.265 63 E C 0.538 177.080 176.600 -0.096 0.000 1.064 63 E CA -0.402 55.876 56.400 -0.202 0.000 0.886 63 E CB 0.797 30.388 29.700 -0.182 0.000 1.036 63 E HN 0.530 nan 8.360 nan 0.000 0.413 64 W N 0.819 121.937 121.300 -0.303 0.000 2.283 64 W HA 0.333 4.993 4.660 -0.000 0.000 0.341 64 W C -0.605 175.872 176.519 -0.069 0.000 1.206 64 W CA -0.902 56.363 57.345 -0.134 0.000 1.294 64 W CB -0.079 29.293 29.460 -0.148 0.000 1.154 64 W HN 0.216 nan 8.180 nan 0.000 0.613 65 T N 1.459 116.211 114.554 0.330 0.000 3.401 65 T HA 0.459 4.809 4.350 0.000 0.000 0.341 65 T C 0.325 175.147 174.700 0.202 0.000 1.674 65 T CA -0.399 61.788 62.100 0.145 0.000 1.600 65 T CB 0.007 68.938 68.868 0.104 0.000 0.974 65 T HN 0.625 nan 8.240 nan 0.000 0.672 66 A N 2.779 125.805 122.820 0.343 0.000 2.483 66 A HA 0.526 4.846 4.320 0.000 0.000 0.238 66 A C 0.123 177.781 177.584 0.123 0.000 1.070 66 A CA -0.376 51.826 52.037 0.274 0.000 0.770 66 A CB 0.182 19.451 19.000 0.449 0.000 1.008 66 A HN 0.718 nan 8.150 nan 0.000 0.497 67 D N 1.357 121.809 120.400 0.087 0.000 2.613 67 D HA 0.385 5.025 4.640 0.000 0.000 0.230 67 D C -0.782 175.542 176.300 0.040 0.000 1.365 67 D CA -0.248 53.786 54.000 0.056 0.000 0.976 67 D CB 0.091 40.909 40.800 0.031 0.000 1.415 67 D HN 0.607 nan 8.370 nan 0.000 0.589 68 L N -0.624 120.637 121.223 0.063 0.000 2.334 68 L HA 0.798 5.138 4.340 0.000 0.000 0.276 68 L C 0.072 176.974 176.870 0.053 0.000 1.014 68 L CA -0.781 54.093 54.840 0.057 0.000 0.815 68 L CB 2.223 44.333 42.059 0.086 0.000 1.268 68 L HN 0.388 nan 8.230 nan 0.000 0.428 69 E N 0.537 120.764 120.200 0.044 0.000 2.639 69 E HA 0.337 4.687 4.350 0.000 0.000 0.219 69 E C -0.881 175.779 176.600 0.100 0.000 0.800 69 E CA -0.633 55.802 56.400 0.058 0.000 1.002 69 E CB 0.447 30.162 29.700 0.026 0.000 1.621 69 E HN 0.715 nan 8.360 nan 0.000 0.396 70 D N -0.627 119.834 120.400 0.101 0.000 2.811 70 D HA -0.145 4.495 4.640 0.000 0.000 0.231 70 D C 0.698 177.076 176.300 0.129 0.000 1.157 70 D CA 1.737 55.809 54.000 0.120 0.000 0.716 70 D CB -1.522 39.374 40.800 0.160 0.000 1.077 70 D HN 0.934 nan 8.370 nan 0.000 0.428 71 G N -1.492 107.380 108.800 0.121 0.000 2.166 71 G HA2 0.012 3.972 3.960 0.000 0.000 0.260 71 G HA3 0.012 3.972 3.960 0.000 0.000 0.260 71 G C 1.113 176.185 174.900 0.287 0.000 0.986 71 G CA 0.912 46.099 45.100 0.145 0.000 0.683 71 G HN 1.702 nan 8.290 nan 0.000 0.527 72 G N -0.832 108.115 108.800 0.244 0.000 2.140 72 G HA2 -0.250 3.710 3.960 0.000 0.000 0.211 72 G HA3 -0.250 3.710 3.960 0.000 0.000 0.211 72 G C 0.774 175.813 174.900 0.231 0.000 1.013 72 G CA 0.901 46.142 45.100 0.234 0.000 0.705 72 G HN 1.161 nan 8.290 nan 0.000 0.508 73 N N 0.042 118.868 118.700 0.211 0.000 2.278 73 N HA -0.013 4.727 4.740 0.000 0.000 0.181 73 N C 0.665 176.297 175.510 0.203 0.000 1.023 73 N CA 0.876 54.033 53.050 0.178 0.000 0.862 73 N CB 0.046 38.625 38.487 0.154 0.000 1.003 73 N HN 0.734 nan 8.380 nan 0.000 0.431 74 H N -0.093 119.022 119.070 0.076 0.000 2.479 74 H HA 0.347 4.903 4.556 0.000 0.000 0.335 74 H C -0.589 174.782 175.328 0.071 0.000 1.142 74 H CA -0.647 55.444 56.048 0.071 0.000 1.234 74 H CB 1.121 30.919 29.762 0.061 0.000 1.503 74 H HN 0.030 nan 8.280 nan 0.000 0.510 75 M N 5.482 125.194 119.600 0.186 0.000 2.151 75 M HA 0.190 4.670 4.480 0.000 0.000 0.229 75 M C -1.671 174.666 176.300 0.061 0.000 1.029 75 M CA -0.344 55.004 55.300 0.079 0.000 0.765 75 M CB 0.030 32.693 32.600 0.105 0.000 1.969 75 M HN 0.666 nan 8.290 nan 0.000 0.352 76 N N 3.834 122.517 118.700 -0.028 0.000 2.414 76 N HA 0.128 4.868 4.740 0.000 0.000 0.268 76 N C -0.739 174.795 175.510 0.040 0.000 1.286 76 N CA 0.425 53.478 53.050 0.006 0.000 0.896 76 N CB 0.650 39.108 38.487 -0.050 0.000 1.093 76 N HN 0.562 nan 8.380 nan 0.000 0.480 77 I N 3.821 124.425 120.570 0.057 0.000 2.337 77 I HA 0.146 4.316 4.170 0.000 0.000 0.285 77 I C 0.263 176.412 176.117 0.052 0.000 1.041 77 I CA -0.591 60.752 61.300 0.072 0.000 1.199 77 I CB 0.450 38.477 38.000 0.045 0.000 1.370 77 I HN 0.498 nan 8.210 nan 0.000 0.470 78 K N 5.045 125.529 120.400 0.139 0.000 2.258 78 K HA 0.712 5.032 4.320 0.000 0.000 0.236 78 K C -1.197 175.724 176.600 0.536 0.000 1.008 78 K CA -0.703 55.642 56.287 0.098 0.000 0.869 78 K CB 1.937 34.474 32.500 0.061 0.000 1.171 78 K HN 0.046 nan 8.250 nan 0.000 0.447 79 F N -1.180 118.765 119.950 -0.009 0.000 2.671 79 F HA 0.633 5.160 4.527 0.000 0.000 0.373 79 F C 0.854 176.664 175.800 0.017 0.000 1.122 79 F CA -1.359 56.641 58.000 -0.001 0.000 1.082 79 F CB 1.129 40.102 39.000 -0.045 0.000 1.399 79 F HN 0.807 nan 8.300 nan 0.000 0.509 80 A N -0.410 122.583 122.820 0.288 0.000 2.042 80 A HA 0.707 5.027 4.320 0.000 0.000 0.204 80 A C 0.621 178.300 177.584 0.157 0.000 1.712 80 A CA 0.625 52.754 52.037 0.153 0.000 0.890 80 A CB -0.224 18.819 19.000 0.071 0.000 1.176 80 A HN 1.527 nan 8.150 nan 0.000 0.573 81 G N 0.000 108.881 108.800 0.136 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 45.172 45.100 0.120 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000