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 3m97_1_X DATA FIRST_RESID 1 DATA SEQUENCE MGHGAEGEEH AXXXXXXXXX XXXXXXXXXX XXXDFATVLA SADPAAGEKV DATA SEQUENCE FGKCKACHKL DGNDGVGPHL NGVVGRTVAG VDGFNYSDPM KAHGGDWTPE DATA SEQUENCE ALQEFLTNPK AVVKGTKMAF AGLPKIEDRA NLIAYLEGQQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 G N 0.391 109.170 108.800 -0.035 0.000 2.699 2 G HA2 -0.078 3.903 3.960 0.034 0.000 0.686 2 G HA3 -0.078 3.903 3.960 0.034 0.000 0.686 2 G C -1.008 173.928 174.900 0.060 0.000 1.301 2 G CA -0.768 44.284 45.100 -0.080 0.000 0.816 2 G HN 1.078 nan 8.290 nan 0.000 0.595 3 H N 0.599 119.665 119.070 -0.007 0.000 2.499 3 H HA 0.492 5.069 4.556 0.036 0.000 0.262 3 H C 1.081 176.403 175.328 -0.010 0.000 1.363 3 H CA 0.021 56.064 56.048 -0.008 0.000 1.072 3 H CB 0.421 30.179 29.762 -0.007 0.000 1.602 3 H HN 0.799 nan 8.280 nan 0.000 0.526 4 G N -0.056 108.803 108.800 0.099 0.000 2.714 4 G HA2 0.567 4.547 3.960 0.034 0.000 0.292 4 G HA3 0.567 4.547 3.960 0.034 0.000 0.292 4 G C -0.787 174.133 174.900 0.033 0.000 1.308 4 G CA -0.780 44.348 45.100 0.047 0.000 0.964 4 G HN 0.360 nan 8.290 nan 0.000 0.484 5 A N -0.593 122.237 122.820 0.016 0.000 2.488 5 A HA 0.544 4.884 4.320 0.034 0.000 0.249 5 A C 0.489 178.080 177.584 0.012 0.000 1.083 5 A CA 0.167 52.211 52.037 0.012 0.000 0.768 5 A CB 0.212 19.215 19.000 0.006 0.000 1.017 5 A HN 0.691 nan 8.150 nan 0.000 0.496 6 E N 1.881 122.089 120.200 0.014 0.000 2.676 6 E HA 0.137 4.508 4.350 0.034 0.000 0.225 6 E C 0.895 177.504 176.600 0.016 0.000 0.944 6 E CA 0.073 56.482 56.400 0.015 0.000 1.156 6 E CB 0.898 30.609 29.700 0.018 0.000 1.117 6 E HN 0.811 nan 8.360 nan 0.000 0.523 7 G N 1.487 110.294 108.800 0.011 0.000 2.569 7 G HA2 0.247 4.227 3.960 0.034 0.000 0.249 7 G HA3 0.247 4.227 3.960 0.034 0.000 0.249 7 G C -0.456 174.451 174.900 0.011 0.000 1.216 7 G CA -0.011 45.093 45.100 0.006 0.000 0.845 7 G HN -0.060 nan 8.290 nan 0.000 0.568 8 E N -0.903 119.300 120.200 0.006 0.000 2.246 8 E HA 0.218 4.588 4.350 0.034 0.000 0.266 8 E C 0.579 177.150 176.600 -0.047 0.000 0.880 8 E CA -0.680 55.727 56.400 0.013 0.000 0.762 8 E CB 1.488 31.218 29.700 0.050 0.000 1.180 8 E HN 0.625 nan 8.360 nan 0.000 0.416 9 E N 2.798 122.899 120.200 -0.165 0.000 2.472 9 E HA 0.015 4.386 4.350 0.034 0.000 0.196 9 E C 0.044 176.423 176.600 -0.368 0.000 1.033 9 E CA 0.291 56.511 56.400 -0.300 0.000 0.886 9 E CB 0.006 29.472 29.700 -0.390 0.000 0.944 9 E HN 0.603 nan 8.360 nan 0.000 0.492 10 H N 0.755 119.836 119.070 0.018 0.000 2.517 10 H HA 0.416 4.991 4.556 0.033 0.000 0.282 10 H C 0.623 175.962 175.328 0.018 0.000 1.023 10 H CA 0.004 56.062 56.048 0.016 0.000 1.169 10 H CB 0.661 30.433 29.762 0.017 0.000 1.454 10 H HN 0.281 nan 8.280 nan 0.000 0.556 35 F N 4.332 124.304 119.950 0.036 0.000 2.293 35 F HA 0.203 4.754 4.527 0.040 0.000 0.297 35 F C 1.941 177.762 175.800 0.036 0.000 1.089 35 F CA 1.521 59.545 58.000 0.040 0.000 1.377 35 F CB 0.101 39.129 39.000 0.046 0.000 1.051 35 F HN 0.459 nan 8.300 nan 0.000 0.511 36 A N -0.081 122.746 122.820 0.010 0.000 1.908 36 A HA -0.197 4.144 4.320 0.034 0.000 0.218 36 A C 2.196 179.686 177.584 -0.156 0.000 1.181 36 A CA 2.387 54.382 52.037 -0.070 0.000 0.627 36 A CB -1.471 17.555 19.000 0.042 0.000 0.818 36 A HN 0.434 nan 8.150 nan 0.000 0.445 37 T N -0.271 114.223 114.554 -0.101 0.000 2.708 37 T HA -0.120 4.251 4.350 0.034 0.000 0.266 37 T C 1.915 176.534 174.700 -0.136 0.000 1.037 37 T CA 1.640 63.689 62.100 -0.085 0.000 1.146 37 T CB -0.482 68.367 68.868 -0.032 0.000 0.865 37 T HN 0.195 nan 8.240 nan 0.000 0.435 38 V N 1.654 121.449 119.914 -0.197 0.000 2.255 38 V HA -0.135 4.005 4.120 0.034 0.000 0.247 38 V C 2.425 178.334 176.094 -0.308 0.000 1.051 38 V CA 1.474 63.641 62.300 -0.222 0.000 1.018 38 V CB -0.840 30.853 31.823 -0.217 0.000 0.641 38 V HN 0.319 nan 8.190 nan 0.000 0.445 39 L N 1.114 122.010 121.223 -0.545 0.000 2.042 39 L HA -0.144 4.216 4.340 0.034 0.000 0.210 39 L C 2.427 179.184 176.870 -0.189 0.000 1.076 39 L CA 2.418 57.008 54.840 -0.416 0.000 0.749 39 L CB -0.931 40.806 42.059 -0.535 0.000 0.893 39 L HN 0.239 nan 8.230 nan 0.000 0.432 40 A N -2.026 120.700 122.820 -0.157 0.000 2.070 40 A HA -0.106 4.234 4.320 0.034 0.000 0.220 40 A C 2.101 179.645 177.584 -0.066 0.000 1.159 40 A CA 1.715 53.700 52.037 -0.086 0.000 0.656 40 A CB -0.544 18.416 19.000 -0.067 0.000 0.800 40 A HN 0.500 nan 8.150 nan 0.000 0.453 41 S N -0.477 115.176 115.700 -0.077 0.000 2.574 41 S HA 0.556 5.046 4.470 0.034 0.000 0.242 41 S C 0.694 175.261 174.600 -0.055 0.000 0.982 41 S CA 0.070 58.237 58.200 -0.054 0.000 0.977 41 S CB -0.120 63.054 63.200 -0.043 0.000 0.814 41 S HN 0.727 nan 8.310 nan 0.000 0.464 42 A N 1.728 124.509 122.820 -0.065 0.000 2.366 42 A HA 0.402 4.742 4.320 0.034 0.000 0.250 42 A C 0.085 177.654 177.584 -0.026 0.000 1.099 42 A CA -0.217 51.789 52.037 -0.051 0.000 0.794 42 A CB 0.188 19.157 19.000 -0.052 0.000 1.056 42 A HN 0.263 nan 8.150 nan 0.000 0.499 43 D N -0.181 120.208 120.400 -0.018 0.000 2.453 43 D HA 0.360 5.021 4.640 0.034 0.000 0.238 43 D C -1.902 174.404 176.300 0.009 0.000 1.088 43 D CA -1.935 52.059 54.000 -0.010 0.000 0.854 43 D CB 1.461 42.246 40.800 -0.026 0.000 1.076 43 D HN 0.114 nan 8.370 nan 0.000 0.533 44 P HA -0.048 nan 4.420 nan 0.000 0.221 44 P C 1.051 178.378 177.300 0.046 0.000 1.150 44 P CA 0.537 63.689 63.100 0.085 0.000 0.800 44 P CB 0.334 32.098 31.700 0.106 0.000 0.787 45 A N 0.579 123.403 122.820 0.006 0.000 1.969 45 A HA 0.051 4.391 4.320 0.034 0.000 0.218 45 A C 2.438 179.970 177.584 -0.087 0.000 1.169 45 A CA 1.667 53.678 52.037 -0.044 0.000 0.635 45 A CB -1.365 17.621 19.000 -0.024 0.000 0.810 45 A HN 0.215 nan 8.150 nan 0.000 0.445 46 A N -0.345 122.440 122.820 -0.059 0.000 1.930 46 A HA 0.152 4.492 4.320 0.034 0.000 0.217 46 A C 2.351 179.884 177.584 -0.085 0.000 1.175 46 A CA 1.759 53.758 52.037 -0.063 0.000 0.627 46 A CB -1.239 17.734 19.000 -0.045 0.000 0.815 46 A HN 0.667 nan 8.150 nan 0.000 0.443 47 G N -0.430 108.325 108.800 -0.074 0.000 2.422 47 G HA2 -0.259 3.721 3.960 0.034 0.000 0.218 47 G HA3 -0.259 3.721 3.960 0.034 0.000 0.218 47 G C 1.432 176.129 174.900 -0.339 0.000 1.146 47 G CA 1.071 46.133 45.100 -0.065 0.000 0.769 47 G HN 0.676 nan 8.290 nan 0.000 0.547 48 E N 0.191 119.976 120.200 -0.691 0.000 2.160 48 E HA -0.167 4.204 4.350 0.034 0.000 0.195 48 E C 2.253 178.577 176.600 -0.460 0.000 0.991 48 E CA 0.965 56.655 56.400 -1.183 0.000 0.810 48 E CB 0.027 29.270 29.700 -0.761 0.000 0.742 48 E HN 0.202 nan 8.360 nan 0.000 0.466 49 K N 0.137 120.393 120.400 -0.240 0.000 2.062 49 K HA -0.048 4.292 4.320 0.034 0.000 0.205 49 K C 2.214 178.779 176.600 -0.059 0.000 1.051 49 K CA 0.820 57.041 56.287 -0.109 0.000 0.941 49 K CB -0.333 32.122 32.500 -0.075 0.000 0.719 49 K HN 0.112 nan 8.250 nan 0.000 0.440 50 V N 1.303 121.189 119.914 -0.047 0.000 2.380 50 V HA -0.239 3.901 4.120 0.034 0.000 0.251 50 V C 2.073 178.173 176.094 0.010 0.000 1.063 50 V CA 1.587 63.888 62.300 0.001 0.000 1.055 50 V CB -0.610 31.230 31.823 0.029 0.000 0.657 50 V HN 0.159 nan 8.190 nan 0.000 0.455 51 F N 1.734 121.612 119.950 -0.120 0.000 2.365 51 F HA 0.011 4.561 4.527 0.037 0.000 0.300 51 F C 2.151 177.918 175.800 -0.054 0.000 1.090 51 F CA 1.038 58.997 58.000 -0.069 0.000 1.408 51 F CB -0.445 38.557 39.000 0.003 0.000 1.060 51 F HN 0.184 nan 8.300 nan 0.000 0.534 52 G N 0.308 109.078 108.800 -0.050 0.000 2.517 52 G HA2 -0.328 3.653 3.960 0.034 0.000 0.222 52 G HA3 -0.328 3.653 3.960 0.034 0.000 0.222 52 G C 1.643 176.443 174.900 -0.167 0.000 1.109 52 G CA 0.863 45.909 45.100 -0.090 0.000 0.746 52 G HN 0.358 nan 8.290 nan 0.000 0.576 53 K N -0.700 119.597 120.400 -0.173 0.000 2.504 53 K HA 0.062 4.403 4.320 0.034 0.000 0.195 53 K C 1.429 177.831 176.600 -0.329 0.000 1.036 53 K CA 0.589 56.794 56.287 -0.138 0.000 0.984 53 K CB -0.011 32.495 32.500 0.010 0.000 0.788 53 K HN 0.406 nan 8.250 nan 0.000 0.488 54 C N -0.407 118.559 119.300 -0.556 0.000 3.559 54 C HA 0.194 4.674 4.460 0.034 0.000 0.314 54 C C 1.534 176.214 174.990 -0.516 0.000 1.419 54 C CA -0.654 57.992 59.018 -0.619 0.000 1.775 54 C CB -0.005 27.112 27.740 -1.037 0.000 2.430 54 C HN 0.329 nan 8.230 nan 0.000 0.686 55 K N 2.155 122.260 120.400 -0.492 0.000 2.362 55 K HA 0.008 4.348 4.320 0.034 0.000 0.200 55 K C 2.080 178.613 176.600 -0.112 0.000 1.046 55 K CA 1.175 57.326 56.287 -0.227 0.000 0.952 55 K CB -0.074 32.373 32.500 -0.088 0.000 0.753 55 K HN 0.497 nan 8.250 nan 0.000 0.466 56 A N 0.332 123.077 122.820 -0.125 0.000 2.015 56 A HA -0.138 4.202 4.320 0.034 0.000 0.219 56 A C 1.982 179.506 177.584 -0.100 0.000 1.163 56 A CA 1.206 53.195 52.037 -0.079 0.000 0.646 56 A CB -0.321 18.642 19.000 -0.063 0.000 0.806 56 A HN 0.397 nan 8.150 nan 0.000 0.448 57 C N -2.132 117.065 119.300 -0.172 0.000 3.123 57 C HA 0.349 4.829 4.460 0.034 0.000 0.399 57 C C 0.389 175.145 174.990 -0.391 0.000 1.320 57 C CA -0.532 58.311 59.018 -0.292 0.000 1.949 57 C CB -0.497 27.002 27.740 -0.401 0.000 2.692 57 C HN 0.551 nan 8.230 nan 0.000 0.623 58 H N 1.321 120.340 119.070 -0.085 0.000 2.589 58 H HA 0.454 5.026 4.556 0.028 0.000 0.351 58 H C -0.686 174.722 175.328 0.134 0.000 1.074 58 H CA -0.130 55.913 56.048 -0.010 0.000 1.203 58 H CB 1.417 31.160 29.762 -0.032 0.000 1.558 58 H HN 0.110 nan 8.280 nan 0.000 0.522 59 K N 2.318 122.889 120.400 0.285 0.000 2.211 59 K HA 0.433 4.774 4.320 0.034 0.000 0.237 59 K C 0.709 177.454 176.600 0.242 0.000 1.002 59 K CA -0.860 55.584 56.287 0.261 0.000 0.885 59 K CB 1.699 34.293 32.500 0.157 0.000 1.136 59 K HN 0.476 nan 8.250 nan 0.000 0.448 60 L N 1.090 122.396 121.223 0.138 0.000 3.122 60 L HA 0.130 4.491 4.340 0.034 0.000 0.274 60 L C 0.141 177.010 176.870 -0.002 0.000 1.222 60 L CA 0.015 54.862 54.840 0.011 0.000 1.028 60 L CB 0.238 42.209 42.059 -0.148 0.000 1.386 60 L HN 0.572 nan 8.230 nan 0.000 0.578 61 D N -1.192 119.222 120.400 0.023 0.000 2.538 61 D HA 0.190 4.850 4.640 0.034 0.000 0.231 61 D C 1.327 177.585 176.300 -0.069 0.000 1.229 61 D CA 0.267 54.257 54.000 -0.018 0.000 0.828 61 D CB 0.642 41.443 40.800 0.001 0.000 1.035 61 D HN 0.120 nan 8.370 nan 0.000 0.495 62 G N 0.289 109.018 108.800 -0.119 0.000 2.179 62 G HA2 -0.328 3.652 3.960 0.034 0.000 0.260 62 G HA3 -0.328 3.652 3.960 0.034 0.000 0.260 62 G C 0.001 174.758 174.900 -0.237 0.000 0.977 62 G CA 0.027 44.874 45.100 -0.422 0.000 0.641 62 G HN 0.502 nan 8.290 nan 0.000 0.533 63 N N 1.425 120.109 118.700 -0.027 0.000 2.529 63 N HA 0.484 5.244 4.740 0.034 0.000 0.278 63 N C -0.839 174.744 175.510 0.121 0.000 1.146 63 N CA -0.240 52.829 53.050 0.032 0.000 0.980 63 N CB 0.763 39.272 38.487 0.038 0.000 1.124 63 N HN 0.156 nan 8.380 nan 0.000 0.458 64 D N 0.019 120.498 120.400 0.131 0.000 2.198 64 D HA 0.524 5.184 4.640 0.034 0.000 0.247 64 D C 0.437 176.812 176.300 0.123 0.000 1.010 64 D CA -0.340 53.758 54.000 0.165 0.000 0.880 64 D CB 2.036 42.976 40.800 0.234 0.000 1.209 64 D HN 0.605 nan 8.370 nan 0.000 0.451 65 G N -0.519 108.350 108.800 0.114 0.000 3.433 65 G HA2 0.162 4.142 3.960 0.034 0.000 0.173 65 G HA3 0.162 4.142 3.960 0.034 0.000 0.173 65 G C 0.850 175.812 174.900 0.104 0.000 1.196 65 G CA -0.148 44.998 45.100 0.077 0.000 1.062 65 G HN 0.310 nan 8.290 nan 0.000 0.699 66 V N 1.411 121.340 119.914 0.025 0.000 2.332 66 V HA 0.155 4.296 4.120 0.034 0.000 0.248 66 V C 1.743 177.894 176.094 0.094 0.000 1.055 66 V CA 2.101 64.422 62.300 0.036 0.000 1.038 66 V CB -0.796 31.002 31.823 -0.042 0.000 0.651 66 V HN 0.749 nan 8.190 nan 0.000 0.450 67 G N -0.534 108.151 108.800 -0.191 0.000 2.644 67 G HA2 0.620 4.600 3.960 0.034 0.000 0.307 67 G HA3 0.620 4.600 3.960 0.034 0.000 0.307 67 G C -2.996 171.617 174.900 -0.479 0.000 1.250 67 G CA -1.275 43.531 45.100 -0.491 0.000 0.996 67 G HN 0.129 nan 8.290 nan 0.000 0.489 68 P HA 0.146 nan 4.420 nan 0.000 0.279 68 P C -0.207 177.057 177.300 -0.059 0.000 1.252 68 P CA -0.362 62.469 63.100 -0.450 0.000 0.811 68 P CB 0.746 32.070 31.700 -0.627 0.000 1.035 69 H N 1.501 120.578 119.070 0.011 0.000 2.948 69 H HA 0.060 4.638 4.556 0.036 0.000 0.351 69 H C 0.026 175.359 175.328 0.008 0.000 1.079 69 H CA 0.136 56.215 56.048 0.051 0.000 1.407 69 H CB 0.372 30.153 29.762 0.032 0.000 1.373 69 H HN 0.350 nan 8.280 nan 0.000 0.605 70 L N 1.677 122.913 121.223 0.022 0.000 2.766 70 L HA 0.041 4.401 4.340 0.034 0.000 0.242 70 L C 0.512 177.322 176.870 -0.099 0.000 1.136 70 L CA -0.367 54.398 54.840 -0.124 0.000 0.933 70 L CB -0.094 41.883 42.059 -0.136 0.000 1.241 70 L HN 0.626 nan 8.230 nan 0.000 0.522 71 N N 1.221 119.930 118.700 0.015 0.000 2.475 71 N HA 0.069 4.830 4.740 0.034 0.000 0.267 71 N C 0.942 176.473 175.510 0.036 0.000 1.169 71 N CA 0.843 53.875 53.050 -0.030 0.000 0.947 71 N CB 1.300 39.781 38.487 -0.010 0.000 1.061 71 N HN 0.181 nan 8.380 nan 0.000 0.466 72 G N 0.510 109.286 108.800 -0.040 0.000 2.143 72 G HA2 -0.312 3.668 3.960 0.034 0.000 0.248 72 G HA3 -0.312 3.668 3.960 0.034 0.000 0.248 72 G C 0.568 175.450 174.900 -0.030 0.000 0.991 72 G CA 0.205 45.294 45.100 -0.018 0.000 0.689 72 G HN 0.598 nan 8.290 nan 0.000 0.522 73 V N -0.061 119.803 119.914 -0.084 0.000 2.515 73 V HA 0.018 4.159 4.120 0.034 0.000 0.250 73 V C 1.844 177.929 176.094 -0.016 0.000 1.058 73 V CA 1.840 64.080 62.300 -0.101 0.000 1.064 73 V CB -0.000 31.669 31.823 -0.255 0.000 0.675 73 V HN 0.497 nan 8.190 nan 0.000 0.461 74 V N 2.056 121.955 119.914 -0.025 0.000 2.450 74 V HA 0.481 4.621 4.120 0.034 0.000 0.281 74 V C 1.497 177.623 176.094 0.054 0.000 1.019 74 V CA 0.962 63.280 62.300 0.030 0.000 1.062 74 V CB -0.470 31.357 31.823 0.007 0.000 0.979 74 V HN 0.743 nan 8.190 nan 0.000 0.477 75 G N 4.158 113.017 108.800 0.098 0.000 2.199 75 G HA2 -0.274 3.706 3.960 0.034 0.000 0.254 75 G HA3 -0.274 3.706 3.960 0.034 0.000 0.254 75 G C 0.475 175.418 174.900 0.072 0.000 0.982 75 G CA 0.310 45.453 45.100 0.073 0.000 0.632 75 G HN 0.700 nan 8.290 nan 0.000 0.529 76 R N 1.197 121.763 120.500 0.111 0.000 2.539 76 R HA 0.470 4.831 4.340 0.034 0.000 0.275 76 R C 0.493 176.841 176.300 0.080 0.000 1.077 76 R CA 0.259 56.417 56.100 0.096 0.000 1.097 76 R CB 0.178 30.543 30.300 0.108 0.000 1.018 76 R HN 0.143 nan 8.270 nan 0.000 0.483 77 T N 2.804 117.366 114.554 0.013 0.000 2.923 77 T HA -0.015 4.355 4.350 0.034 0.000 0.304 77 T C 0.096 174.730 174.700 -0.111 0.000 1.044 77 T CA -0.268 61.792 62.100 -0.066 0.000 1.141 77 T CB 0.392 69.228 68.868 -0.052 0.000 1.023 77 T HN 0.271 nan 8.240 nan 0.000 0.533 78 V N 3.053 122.765 119.914 -0.337 0.000 2.655 78 V HA 0.342 4.483 4.120 0.034 0.000 0.300 78 V C 1.109 176.992 176.094 -0.352 0.000 1.044 78 V CA 0.370 62.377 62.300 -0.488 0.000 1.095 78 V CB -0.052 31.286 31.823 -0.809 0.000 0.952 78 V HN 1.301 nan 8.190 nan 0.000 0.485 79 A N 3.885 126.416 122.820 -0.481 0.000 2.739 79 A HA -0.126 4.215 4.320 0.034 0.000 0.296 79 A C 1.462 178.638 177.584 -0.681 0.000 1.488 79 A CA 0.878 52.121 52.037 -1.323 0.000 0.746 79 A CB -1.703 16.751 19.000 -0.910 0.000 1.047 79 A HN 1.568 nan 8.150 nan 0.000 0.477 80 G N -1.531 107.141 108.800 -0.214 0.000 2.850 80 G HA2 0.413 4.393 3.960 0.034 0.000 0.211 80 G HA3 0.413 4.393 3.960 0.034 0.000 0.211 80 G C 0.469 175.475 174.900 0.176 0.000 1.124 80 G CA 0.608 45.716 45.100 0.013 0.000 0.769 80 G HN 0.958 nan 8.290 nan 0.000 0.535 81 V N 2.808 122.923 119.914 0.335 0.000 2.521 81 V HA 0.100 4.241 4.120 0.034 0.000 0.286 81 V C -0.376 175.916 176.094 0.330 0.000 1.034 81 V CA -0.722 61.754 62.300 0.292 0.000 1.045 81 V CB 0.840 32.788 31.823 0.207 0.000 0.974 81 V HN 0.214 nan 8.190 nan 0.000 0.480 82 D N 4.261 124.808 120.400 0.243 0.000 2.488 82 D HA 0.351 5.011 4.640 0.034 0.000 0.238 82 D C 1.249 177.664 176.300 0.192 0.000 1.138 82 D CA 1.369 55.485 54.000 0.193 0.000 0.873 82 D CB 0.767 41.651 40.800 0.139 0.000 1.183 82 D HN 0.890 nan 8.370 nan 0.000 0.458 83 G N 1.428 110.321 108.800 0.154 0.000 2.234 83 G HA2 -0.299 3.682 3.960 0.034 0.000 0.260 83 G HA3 -0.299 3.682 3.960 0.034 0.000 0.260 83 G C 0.228 175.172 174.900 0.072 0.000 0.987 83 G CA 0.027 45.189 45.100 0.102 0.000 0.625 83 G HN 0.481 nan 8.290 nan 0.000 0.532 84 F N 1.893 121.841 119.950 -0.004 0.000 2.410 84 F HA 0.662 5.205 4.527 0.026 0.000 0.348 84 F C 0.320 175.988 175.800 -0.220 0.000 1.106 84 F CA -1.481 56.417 58.000 -0.169 0.000 1.163 84 F CB 0.993 39.774 39.000 -0.365 0.000 1.129 84 F HN -0.019 nan 8.300 nan 0.000 0.516 85 N N 5.959 124.027 118.700 -1.053 0.000 2.663 85 N HA 0.067 4.827 4.740 0.034 0.000 0.250 85 N C -1.221 173.988 175.510 -0.501 0.000 1.129 85 N CA 0.014 52.720 53.050 -0.573 0.000 0.995 85 N CB -0.432 37.796 38.487 -0.431 0.000 1.324 85 N HN 0.442 nan 8.380 nan 0.000 0.512 86 Y N 0.336 120.658 120.300 0.037 0.000 2.357 86 Y HA 0.054 4.620 4.550 0.027 0.000 0.340 86 Y C 1.651 177.615 175.900 0.106 0.000 1.260 86 Y CA -0.301 57.931 58.100 0.219 0.000 1.425 86 Y CB 0.471 39.076 38.460 0.241 0.000 1.326 86 Y HN 0.367 nan 8.280 nan 0.000 0.580 87 S N 0.253 116.135 115.700 0.302 0.000 2.580 87 S HA -0.045 4.446 4.470 0.034 0.000 0.266 87 S C 0.623 175.320 174.600 0.161 0.000 1.354 87 S CA -0.432 57.882 58.200 0.189 0.000 1.008 87 S CB 0.626 63.938 63.200 0.187 0.000 0.898 87 S HN 0.680 nan 8.310 nan 0.000 0.555 88 D N 1.980 122.444 120.400 0.106 0.000 2.123 88 D HA -0.011 4.649 4.640 0.034 0.000 0.196 88 D C -0.554 175.790 176.300 0.074 0.000 0.992 88 D CA 1.302 55.349 54.000 0.078 0.000 0.833 88 D CB -1.501 39.332 40.800 0.055 0.000 0.954 88 D HN 0.568 nan 8.370 nan 0.000 0.455 89 P HA -0.055 nan 4.420 nan 0.000 0.222 89 P C 1.572 178.924 177.300 0.087 0.000 1.153 89 P CA 0.790 63.938 63.100 0.080 0.000 0.798 89 P CB 0.086 31.846 31.700 0.100 0.000 0.796 90 M N 0.555 120.214 119.600 0.100 0.000 2.099 90 M HA -0.096 4.405 4.480 0.034 0.000 0.262 90 M C 2.200 178.486 176.300 -0.023 0.000 1.067 90 M CA 1.818 57.147 55.300 0.049 0.000 1.124 90 M CB -0.857 31.825 32.600 0.137 0.000 1.353 90 M HN -0.274 nan 8.290 nan 0.000 0.410 91 K N -0.657 119.755 120.400 0.020 0.000 2.147 91 K HA -0.086 4.255 4.320 0.034 0.000 0.205 91 K C 1.464 178.046 176.600 -0.030 0.000 1.049 91 K CA 1.474 57.750 56.287 -0.019 0.000 0.936 91 K CB -0.151 32.381 32.500 0.053 0.000 0.722 91 K HN 0.380 nan 8.250 nan 0.000 0.446 92 A N 0.192 123.007 122.820 -0.009 0.000 2.218 92 A HA -0.060 4.281 4.320 0.034 0.000 0.209 92 A C 1.736 179.281 177.584 -0.065 0.000 1.168 92 A CA 0.278 52.297 52.037 -0.031 0.000 0.804 92 A CB -0.528 18.457 19.000 -0.025 0.000 0.834 92 A HN 0.408 nan 8.150 nan 0.000 0.482 93 H N 0.621 119.614 119.070 -0.128 0.000 2.299 93 H HA 0.167 4.741 4.556 0.030 0.000 0.302 93 H C 1.236 176.456 175.328 -0.180 0.000 1.078 93 H CA 1.877 57.826 56.048 -0.165 0.000 1.323 93 H CB -0.219 29.398 29.762 -0.242 0.000 1.381 93 H HN 0.629 nan 8.280 nan 0.000 0.498 94 G N -1.045 107.731 108.800 -0.040 0.000 2.746 94 G HA2 0.204 4.184 3.960 0.034 0.000 0.685 94 G HA3 0.204 4.184 3.960 0.034 0.000 0.685 94 G C 0.321 175.196 174.900 -0.042 0.000 1.350 94 G CA 0.384 45.440 45.100 -0.073 0.000 0.837 94 G HN 1.153 nan 8.290 nan 0.000 0.564 95 G N -0.197 108.546 108.800 -0.096 0.000 2.693 95 G HA2 0.336 4.316 3.960 0.034 0.000 0.226 95 G HA3 0.336 4.316 3.960 0.034 0.000 0.226 95 G C -0.573 174.194 174.900 -0.221 0.000 1.354 95 G CA 0.730 45.754 45.100 -0.127 0.000 0.873 95 G HN 1.653 nan 8.290 nan 0.000 0.562 96 D N -1.177 119.081 120.400 -0.236 0.000 2.547 96 D HA 0.413 5.073 4.640 0.034 0.000 0.231 96 D C -0.628 175.530 176.300 -0.237 0.000 1.099 96 D CA -0.439 53.434 54.000 -0.211 0.000 0.901 96 D CB 1.018 41.777 40.800 -0.069 0.000 1.478 96 D HN 0.486 nan 8.370 nan 0.000 0.471 97 W N 2.063 123.308 121.300 -0.092 0.000 1.606 97 W HA 0.154 4.826 4.660 0.020 0.000 0.455 97 W C 0.998 177.486 176.519 -0.051 0.000 0.711 97 W CA -0.433 56.856 57.345 -0.092 0.000 1.876 97 W CB -0.253 29.143 29.460 -0.107 0.000 1.776 97 W HN 0.150 nan 8.180 nan 0.000 0.229 98 T N -1.165 113.483 114.554 0.156 0.000 2.748 98 T HA 0.093 4.464 4.350 0.034 0.000 0.304 98 T C -1.508 173.287 174.700 0.158 0.000 1.041 98 T CA -1.226 60.949 62.100 0.125 0.000 1.033 98 T CB 1.120 70.034 68.868 0.075 0.000 0.995 98 T HN -0.032 nan 8.240 nan 0.000 0.536 99 P HA -0.089 nan 4.420 nan 0.000 0.216 99 P C 1.516 178.875 177.300 0.099 0.000 1.150 99 P CA 1.042 64.257 63.100 0.192 0.000 0.837 99 P CB 0.073 31.943 31.700 0.284 0.000 0.786 100 E N 0.184 120.432 120.200 0.079 0.000 2.031 100 E HA -0.158 4.213 4.350 0.034 0.000 0.193 100 E C 1.984 178.555 176.600 -0.047 0.000 0.994 100 E CA 1.653 58.015 56.400 -0.063 0.000 0.800 100 E CB -1.221 28.499 29.700 0.032 0.000 0.752 100 E HN 0.035 nan 8.360 nan 0.000 0.447 101 A N 0.561 123.415 122.820 0.056 0.000 1.908 101 A HA -0.174 4.166 4.320 0.034 0.000 0.218 101 A C 2.370 180.157 177.584 0.337 0.000 1.181 101 A CA 1.681 53.792 52.037 0.124 0.000 0.627 101 A CB -0.841 18.183 19.000 0.040 0.000 0.818 101 A HN 0.353 nan 8.150 nan 0.000 0.445 102 L N -0.637 120.782 121.223 0.325 0.000 2.005 102 L HA -0.258 4.103 4.340 0.034 0.000 0.207 102 L C 2.950 179.877 176.870 0.095 0.000 1.072 102 L CA 1.819 56.794 54.840 0.225 0.000 0.744 102 L CB -0.621 41.477 42.059 0.065 0.000 0.895 102 L HN 0.692 nan 8.230 nan 0.000 0.433 103 Q N -0.079 119.655 119.800 -0.109 0.000 2.297 103 Q HA -0.174 4.187 4.340 0.034 0.000 0.204 103 Q C 1.672 177.589 176.000 -0.137 0.000 0.962 103 Q CA 1.340 56.998 55.803 -0.241 0.000 0.879 103 Q CB -0.318 27.880 28.738 -0.899 0.000 0.947 103 Q HN 0.447 nan 8.270 nan 0.000 0.462 104 E N -0.051 120.115 120.200 -0.056 0.000 2.047 104 E HA -0.116 4.254 4.350 0.034 0.000 0.191 104 E C 1.478 178.166 176.600 0.147 0.000 0.987 104 E CA 1.090 57.508 56.400 0.029 0.000 0.799 104 E CB -0.242 29.495 29.700 0.061 0.000 0.752 104 E HN 0.410 nan 8.360 nan 0.000 0.449 105 F N 1.486 121.488 119.950 0.087 0.000 2.134 105 F HA -0.143 4.402 4.527 0.029 0.000 0.299 105 F C 1.769 177.623 175.800 0.091 0.000 1.097 105 F CA 1.290 59.370 58.000 0.133 0.000 1.264 105 F CB -0.150 39.019 39.000 0.281 0.000 1.001 105 F HN -0.083 nan 8.300 nan 0.000 0.479 106 L N -0.601 120.599 121.223 -0.039 0.000 2.376 106 L HA -0.152 4.208 4.340 0.034 0.000 0.219 106 L C 2.168 179.003 176.870 -0.058 0.000 1.133 106 L CA 1.126 55.892 54.840 -0.124 0.000 0.816 106 L CB -1.166 40.882 42.059 -0.018 0.000 0.933 106 L HN 0.122 nan 8.230 nan 0.000 0.449 107 T N -0.325 114.207 114.554 -0.037 0.000 2.684 107 T HA -0.166 4.204 4.350 0.034 0.000 0.267 107 T C 0.957 175.623 174.700 -0.056 0.000 1.036 107 T CA 1.447 63.532 62.100 -0.025 0.000 1.148 107 T CB -0.160 68.703 68.868 -0.007 0.000 0.863 107 T HN 0.185 nan 8.240 nan 0.000 0.436 108 N N -0.211 118.441 118.700 -0.079 0.000 3.112 108 N HA 0.213 4.974 4.740 0.034 0.000 0.231 108 N C -2.781 172.665 175.510 -0.107 0.000 1.385 108 N CA -1.378 51.613 53.050 -0.098 0.000 0.790 108 N CB 1.312 39.771 38.487 -0.047 0.000 1.563 108 N HN -0.170 nan 8.380 nan 0.000 0.613 109 P HA -0.152 nan 4.420 nan 0.000 0.215 109 P C 0.931 178.261 177.300 0.050 0.000 1.157 109 P CA 1.377 64.285 63.100 -0.320 0.000 0.874 109 P CB 0.445 31.877 31.700 -0.448 0.000 0.790 110 K N -0.736 119.680 120.400 0.027 0.000 2.280 110 K HA 0.001 4.342 4.320 0.034 0.000 0.202 110 K C 1.938 178.585 176.600 0.078 0.000 1.047 110 K CA 1.423 57.754 56.287 0.073 0.000 0.942 110 K CB -1.268 31.253 32.500 0.036 0.000 0.739 110 K HN 0.116 nan 8.250 nan 0.000 0.457 111 A N 0.175 123.030 122.820 0.057 0.000 1.975 111 A HA -0.002 4.339 4.320 0.034 0.000 0.215 111 A C 2.303 179.947 177.584 0.100 0.000 1.170 111 A CA 0.760 52.835 52.037 0.064 0.000 0.656 111 A CB -0.147 18.874 19.000 0.036 0.000 0.821 111 A HN 0.045 nan 8.150 nan 0.000 0.449 112 V N -0.643 119.354 119.914 0.139 0.000 2.649 112 V HA -0.005 4.136 4.120 0.034 0.000 0.248 112 V C 0.473 176.715 176.094 0.247 0.000 1.054 112 V CA 1.113 63.529 62.300 0.193 0.000 1.073 112 V CB 0.358 32.326 31.823 0.243 0.000 0.699 112 V HN 0.204 nan 8.190 nan 0.000 0.463 113 V N 1.512 121.610 119.914 0.305 0.000 2.327 113 V HA 0.283 4.423 4.120 0.034 0.000 0.272 113 V C -0.030 176.188 176.094 0.207 0.000 1.019 113 V CA -0.981 61.471 62.300 0.254 0.000 0.814 113 V CB 1.057 33.044 31.823 0.273 0.000 1.040 113 V HN 0.310 nan 8.190 nan 0.000 0.440 114 K N 2.605 123.092 120.400 0.144 0.000 2.451 114 K HA 0.398 4.738 4.320 0.034 0.000 0.280 114 K C 1.288 177.955 176.600 0.112 0.000 1.020 114 K CA 0.922 57.275 56.287 0.111 0.000 1.008 114 K CB 0.629 33.176 32.500 0.078 0.000 0.917 114 K HN 0.999 nan 8.250 nan 0.000 0.478 115 G N 1.956 110.821 108.800 0.108 0.000 2.148 115 G HA2 -0.293 3.687 3.960 0.034 0.000 0.254 115 G HA3 -0.293 3.687 3.960 0.034 0.000 0.254 115 G C 0.364 175.346 174.900 0.137 0.000 0.981 115 G CA 0.516 45.679 45.100 0.104 0.000 0.670 115 G HN 0.664 nan 8.290 nan 0.000 0.528 116 T N -0.412 114.252 114.554 0.185 0.000 2.939 116 T HA 0.285 4.655 4.350 0.034 0.000 0.319 116 T C 1.588 176.409 174.700 0.201 0.000 1.082 116 T CA 1.041 63.283 62.100 0.238 0.000 1.133 116 T CB 0.316 69.407 68.868 0.371 0.000 1.019 116 T HN 0.350 nan 8.240 nan 0.000 0.548 117 K N 2.809 123.338 120.400 0.214 0.000 2.404 117 K HA 0.186 4.526 4.320 0.034 0.000 0.194 117 K C 0.730 177.440 176.600 0.183 0.000 1.023 117 K CA -0.073 56.316 56.287 0.170 0.000 1.094 117 K CB 0.123 32.716 32.500 0.155 0.000 0.841 117 K HN 0.581 nan 8.250 nan 0.000 0.523 118 M N 1.711 121.456 119.600 0.243 0.000 2.193 118 M HA 0.132 4.632 4.480 0.034 0.000 0.342 118 M C -0.546 175.867 176.300 0.188 0.000 1.413 118 M CA -0.102 55.338 55.300 0.234 0.000 1.191 118 M CB 0.582 33.395 32.600 0.354 0.000 1.633 118 M HN -0.020 nan 8.290 nan 0.000 0.458 119 A N 6.899 129.809 122.820 0.149 0.000 3.004 119 A HA 0.399 4.739 4.320 0.034 0.000 0.286 119 A C -1.084 176.607 177.584 0.179 0.000 1.632 119 A CA -0.308 51.802 52.037 0.121 0.000 1.339 119 A CB -0.632 18.416 19.000 0.080 0.000 1.136 119 A HN 0.859 nan 8.150 nan 0.000 0.577 120 F N 1.289 121.221 119.950 -0.029 0.000 2.581 120 F HA 0.524 5.070 4.527 0.032 0.000 0.311 120 F C 0.779 176.530 175.800 -0.082 0.000 1.113 120 F CA -0.296 57.669 58.000 -0.059 0.000 0.935 120 F CB 1.678 40.633 39.000 -0.074 0.000 1.232 120 F HN 0.344 nan 8.300 nan 0.000 0.445 121 A N 3.716 126.040 122.820 -0.827 0.000 1.969 121 A HA 0.509 4.849 4.320 0.034 0.000 0.218 121 A C 1.098 178.337 177.584 -0.575 0.000 1.169 121 A CA 1.229 52.926 52.037 -0.567 0.000 0.635 121 A CB -1.055 17.672 19.000 -0.455 0.000 0.810 121 A HN 1.899 nan 8.150 nan 0.000 0.445 122 G N -2.586 105.639 108.800 -0.958 0.000 2.357 122 G HA2 0.231 4.211 3.960 0.034 0.000 0.643 122 G HA3 0.231 4.211 3.960 0.034 0.000 0.643 122 G C -1.018 173.753 174.900 -0.215 0.000 1.358 122 G CA -0.612 44.276 45.100 -0.352 0.000 0.986 122 G HN 0.559 nan 8.290 nan 0.000 0.620 123 L N 2.037 123.278 121.223 0.030 0.000 2.356 123 L HA 0.353 4.713 4.340 0.034 0.000 0.264 123 L C -1.161 175.727 176.870 0.030 0.000 1.029 123 L CA -1.866 53.015 54.840 0.068 0.000 0.897 123 L CB 2.091 44.233 42.059 0.138 0.000 1.256 123 L HN 0.482 nan 8.230 nan 0.000 0.444 124 P HA -0.102 nan 4.420 nan 0.000 0.223 124 P C -0.004 177.324 177.300 0.047 0.000 1.151 124 P CA 0.723 63.830 63.100 0.013 0.000 0.787 124 P CB 0.256 31.952 31.700 -0.006 0.000 0.788 125 K N 0.382 120.817 120.400 0.059 0.000 2.349 125 K HA 0.179 4.519 4.320 0.034 0.000 0.288 125 K C 1.263 177.924 176.600 0.101 0.000 1.058 125 K CA -0.320 56.018 56.287 0.085 0.000 0.953 125 K CB 1.048 33.592 32.500 0.073 0.000 0.997 125 K HN -0.037 nan 8.250 nan 0.000 0.477 126 I N 3.188 123.835 120.570 0.128 0.000 2.286 126 I HA -0.279 3.911 4.170 0.034 0.000 0.248 126 I C 2.356 178.569 176.117 0.160 0.000 1.115 126 I CA 1.537 62.940 61.300 0.172 0.000 1.392 126 I CB 0.141 38.255 38.000 0.191 0.000 1.065 126 I HN 0.749 nan 8.210 nan 0.000 0.418 127 E N 0.292 120.539 120.200 0.079 0.000 2.152 127 E HA -0.257 4.113 4.350 0.034 0.000 0.192 127 E C 1.304 177.924 176.600 0.032 0.000 0.983 127 E CA 1.328 57.733 56.400 0.010 0.000 0.818 127 E CB -0.513 29.108 29.700 -0.131 0.000 0.758 127 E HN 0.477 nan 8.360 nan 0.000 0.467 128 D N 1.453 121.882 120.400 0.048 0.000 2.097 128 D HA -0.084 4.576 4.640 0.034 0.000 0.197 128 D C 2.190 178.551 176.300 0.103 0.000 0.984 128 D CA 1.119 55.153 54.000 0.057 0.000 0.826 128 D CB -0.227 40.609 40.800 0.060 0.000 0.973 128 D HN 0.220 nan 8.370 nan 0.000 0.460 129 R N 0.648 121.233 120.500 0.142 0.000 2.083 129 R HA -0.086 4.274 4.340 0.034 0.000 0.237 129 R C 2.270 178.738 176.300 0.279 0.000 1.137 129 R CA 1.445 57.661 56.100 0.193 0.000 0.951 129 R CB -0.413 30.007 30.300 0.200 0.000 0.851 129 R HN 0.119 nan 8.270 nan 0.000 0.434 130 A N 1.560 124.570 122.820 0.316 0.000 1.930 130 A HA -0.154 4.186 4.320 0.034 0.000 0.217 130 A C 1.776 179.418 177.584 0.097 0.000 1.175 130 A CA 1.401 53.554 52.037 0.193 0.000 0.627 130 A CB -0.372 18.564 19.000 -0.106 0.000 0.815 130 A HN 0.252 nan 8.150 nan 0.000 0.443 131 N N -0.178 118.565 118.700 0.071 0.000 2.142 131 N HA -0.110 4.650 4.740 0.034 0.000 0.186 131 N C 1.586 177.156 175.510 0.100 0.000 1.023 131 N CA 1.376 54.457 53.050 0.053 0.000 0.852 131 N CB -0.566 37.932 38.487 0.019 0.000 0.998 131 N HN 0.427 nan 8.380 nan 0.000 0.424 132 L N 1.227 122.522 121.223 0.120 0.000 2.046 132 L HA 0.011 4.371 4.340 0.034 0.000 0.208 132 L C 1.865 178.842 176.870 0.179 0.000 1.077 132 L CA 1.307 56.248 54.840 0.168 0.000 0.747 132 L CB -0.527 41.621 42.059 0.148 0.000 0.896 132 L HN 0.082 nan 8.230 nan 0.000 0.432 133 I N -0.386 120.278 120.570 0.156 0.000 2.315 133 I HA -0.258 3.932 4.170 0.034 0.000 0.248 133 I C 2.554 178.729 176.117 0.096 0.000 1.117 133 I CA 1.086 62.465 61.300 0.132 0.000 1.404 133 I CB -0.571 37.559 38.000 0.217 0.000 1.071 133 I HN 0.375 nan 8.210 nan 0.000 0.419 134 A N 0.098 122.977 122.820 0.100 0.000 1.898 134 A HA -0.269 4.071 4.320 0.034 0.000 0.216 134 A C 2.285 179.913 177.584 0.075 0.000 1.181 134 A CA 1.417 53.492 52.037 0.063 0.000 0.620 134 A CB -0.937 18.092 19.000 0.048 0.000 0.819 134 A HN 0.518 nan 8.150 nan 0.000 0.442 135 Y N 0.623 120.905 120.300 -0.029 0.000 2.181 135 Y HA -0.127 4.442 4.550 0.032 0.000 0.288 135 Y C 1.856 177.693 175.900 -0.105 0.000 1.146 135 Y CA 1.706 59.768 58.100 -0.064 0.000 1.164 135 Y CB -0.355 38.069 38.460 -0.060 0.000 0.982 135 Y HN 0.204 nan 8.280 nan 0.000 0.515 136 L N 0.067 121.186 121.223 -0.174 0.000 2.141 136 L HA -0.190 4.170 4.340 0.034 0.000 0.209 136 L C 2.283 179.011 176.870 -0.237 0.000 1.094 136 L CA 1.484 56.135 54.840 -0.314 0.000 0.763 136 L CB -0.570 41.386 42.059 -0.172 0.000 0.908 136 L HN 0.256 nan 8.230 nan 0.000 0.437 137 E N 0.064 120.187 120.200 -0.127 0.000 2.219 137 E HA -0.192 4.178 4.350 0.034 0.000 0.198 137 E C 1.934 178.459 176.600 -0.124 0.000 0.998 137 E CA 1.079 57.425 56.400 -0.091 0.000 0.818 137 E CB -0.179 29.499 29.700 -0.036 0.000 0.741 137 E HN 0.576 nan 8.360 nan 0.000 0.477 138 G N -0.108 108.580 108.800 -0.187 0.000 3.088 138 G HA2 -0.049 3.931 3.960 0.034 0.000 0.217 138 G HA3 -0.049 3.931 3.960 0.034 0.000 0.217 138 G C 0.597 175.348 174.900 -0.248 0.000 1.159 138 G CA -0.205 44.790 45.100 -0.176 0.000 0.760 138 G HN -0.019 nan 8.290 nan 0.000 0.550 139 Q N 1.410 121.011 119.800 -0.331 0.000 2.842 139 Q HA 0.223 4.584 4.340 0.034 0.000 0.323 139 Q C -0.046 175.833 176.000 -0.202 0.000 1.111 139 Q CA 0.018 55.623 55.803 -0.330 0.000 1.047 139 Q CB 0.502 28.929 28.738 -0.519 0.000 1.280 139 Q HN 0.639 nan 8.270 nan 0.000 0.475 140 Q N 0.000 119.720 119.800 -0.134 0.000 2.315 140 Q HA 0.000 4.360 4.340 0.034 0.000 0.214 140 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 140 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 140 Q HN 0.000 nan 8.270 nan 0.000 0.481