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 2qbi_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.089 0.000 1.063 2 I CA 0.000 61.346 61.300 0.077 0.000 1.566 2 I CB 0.000 38.021 38.000 0.035 0.000 1.214 3 Q N 2.939 122.840 119.800 0.169 0.000 1.479 3 Q HA -0.109 4.231 4.340 -0.000 0.000 0.072 3 Q C -0.708 175.349 176.000 0.095 0.000 1.246 3 Q CA 0.695 56.608 55.803 0.183 0.000 0.195 3 Q CB 0.292 29.139 28.738 0.181 0.000 5.079 3 Q HN 0.653 nan 8.270 nan 0.000 0.297 4 E N 1.437 121.687 120.200 0.084 0.000 2.455 4 E HA -0.086 4.264 4.350 -0.000 0.000 0.259 4 E C 0.682 177.303 176.600 0.036 0.000 1.245 4 E CA 0.586 57.016 56.400 0.050 0.000 1.013 4 E CB 0.175 29.902 29.700 0.045 0.000 0.978 4 E HN 0.572 nan 8.360 nan 0.000 0.479 5 Q N -0.980 118.834 119.800 0.024 0.000 1.640 5 Q HA -0.283 4.057 4.340 -0.000 0.000 0.401 5 Q C -0.283 175.724 176.000 0.013 0.000 0.902 5 Q CA 1.757 57.569 55.803 0.015 0.000 0.738 5 Q CB -2.027 26.719 28.738 0.013 0.000 4.166 5 Q HN 0.821 nan 8.270 nan 0.000 0.686 6 T N 0.065 114.623 114.554 0.007 0.000 0.543 6 T HA -0.112 4.238 4.350 -0.000 0.000 0.774 6 T C -0.326 174.373 174.700 -0.001 0.000 0.992 6 T CA 0.733 62.834 62.100 0.002 0.000 4.075 6 T CB -0.332 68.539 68.868 0.005 0.000 2.302 6 T HN 0.397 nan 8.240 nan 0.000 0.398 7 M N 3.391 122.987 119.600 -0.005 0.000 2.129 7 M HA 0.492 4.972 4.480 -0.000 0.000 0.348 7 M C -0.521 175.772 176.300 -0.011 0.000 1.116 7 M CA -0.557 54.738 55.300 -0.009 0.000 1.022 7 M CB 0.823 33.417 32.600 -0.010 0.000 1.599 7 M HN 0.466 nan 8.290 nan 0.000 0.449 8 L N 3.875 125.090 121.223 -0.014 0.000 2.362 8 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 8 L C 0.494 177.349 176.870 -0.025 0.000 0.998 8 L CA -0.533 54.295 54.840 -0.020 0.000 0.820 8 L CB 0.764 42.810 42.059 -0.021 0.000 1.270 8 L HN 0.526 nan 8.230 nan 0.000 0.415 9 N N 0.809 119.491 118.700 -0.030 0.000 2.297 9 N HA 0.238 4.978 4.740 -0.000 0.000 0.232 9 N C -0.696 174.793 175.510 -0.034 0.000 1.311 9 N CA -0.167 52.862 53.050 -0.035 0.000 0.897 9 N CB 1.141 39.604 38.487 -0.040 0.000 1.137 9 N HN 0.304 nan 8.380 nan 0.000 0.449 10 V N 0.877 120.772 119.914 -0.032 0.000 2.328 10 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 10 V C 0.957 177.070 176.094 0.031 0.000 1.021 10 V CA -0.694 61.601 62.300 -0.009 0.000 0.838 10 V CB 0.781 32.603 31.823 -0.002 0.000 0.999 10 V HN 0.771 nan 8.190 nan 0.000 0.447 11 A N 3.690 126.538 122.820 0.046 0.000 2.259 11 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 11 A C 0.618 178.367 177.584 0.275 0.000 1.201 11 A CA 0.614 52.724 52.037 0.123 0.000 0.824 11 A CB -0.704 18.302 19.000 0.010 0.000 0.838 11 A HN 0.997 nan 8.150 nan 0.000 0.485 12 D N -2.108 118.453 120.400 0.268 0.000 2.566 12 D HA 0.447 5.087 4.640 -0.000 0.000 0.254 12 D C -0.359 176.208 176.300 0.445 0.000 1.090 12 D CA -0.750 53.406 54.000 0.260 0.000 1.034 12 D CB 0.293 41.125 40.800 0.054 0.000 1.434 12 D HN 0.206 nan 8.370 nan 0.000 0.509 13 N N -0.377 118.561 118.700 0.396 0.000 2.413 13 N HA 0.413 5.153 4.740 -0.000 0.000 0.266 13 N C -0.880 174.710 175.510 0.133 0.000 1.238 13 N CA -0.007 53.245 53.050 0.336 0.000 0.972 13 N CB 0.832 39.498 38.487 0.300 0.000 1.210 13 N HN 0.989 nan 8.380 nan 0.000 0.547 14 S N -2.527 113.225 115.700 0.087 0.000 3.217 14 S HA 0.018 4.487 4.470 -0.000 0.000 0.857 14 S C 0.777 175.393 174.600 0.026 0.000 1.078 14 S CA 0.314 58.539 58.200 0.042 0.000 1.169 14 S CB -1.890 61.330 63.200 0.033 0.000 0.822 14 S HN 2.366 nan 8.310 nan 0.000 0.256 15 G N 1.695 110.501 108.800 0.011 0.000 2.258 15 G HA2 0.106 4.066 3.960 -0.000 0.000 0.274 15 G HA3 0.106 4.066 3.960 -0.000 0.000 0.274 15 G C 0.941 175.839 174.900 -0.004 0.000 1.021 15 G CA 1.071 46.172 45.100 0.001 0.000 0.798 15 G HN 2.368 nan 8.290 nan 0.000 0.507 16 A N -0.584 122.231 122.820 -0.009 0.000 2.297 16 A HA 0.631 4.951 4.320 -0.000 0.000 0.279 16 A C 1.339 178.900 177.584 -0.039 0.000 1.219 16 A CA 1.203 53.221 52.037 -0.032 0.000 0.827 16 A CB 0.102 19.063 19.000 -0.064 0.000 1.129 16 A HN 1.469 nan 8.150 nan 0.000 0.511 17 R N -2.014 118.451 120.500 -0.058 0.000 1.556 17 R HA -0.147 4.193 4.340 -0.000 0.000 0.492 17 R C -0.337 175.942 176.300 -0.035 0.000 1.343 17 R CA 0.980 57.050 56.100 -0.050 0.000 1.479 17 R CB -0.500 29.773 30.300 -0.046 0.000 3.646 17 R HN 0.938 nan 8.270 nan 0.000 0.522 18 R N -0.310 120.171 120.500 -0.032 0.000 2.807 18 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 18 R C 0.397 176.685 176.300 -0.019 0.000 0.862 18 R CA 1.391 57.477 56.100 -0.024 0.000 1.034 18 R CB -0.289 29.998 30.300 -0.021 0.000 0.918 18 R HN 0.477 nan 8.270 nan 0.000 0.405 19 V N 0.376 120.279 119.914 -0.017 0.000 2.891 19 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 19 V C -0.444 175.644 176.094 -0.010 0.000 1.171 19 V CA -1.186 61.106 62.300 -0.013 0.000 0.943 19 V CB 2.130 33.945 31.823 -0.014 0.000 1.037 19 V HN 0.782 nan 8.190 nan 0.000 0.427 20 M N 4.766 124.362 119.600 -0.007 0.000 2.363 20 M HA 0.670 5.150 4.480 -0.000 0.000 0.343 20 M C -0.143 176.157 176.300 -0.000 0.000 1.165 20 M CA -0.315 54.984 55.300 -0.003 0.000 1.046 20 M CB 1.367 33.966 32.600 -0.001 0.000 1.648 20 M HN 1.131 nan 8.290 nan 0.000 0.452 21 C N 6.583 125.885 119.300 0.004 0.000 2.527 21 C HA 0.482 4.942 4.460 -0.000 0.000 0.396 21 C C 1.138 176.135 174.990 0.012 0.000 1.289 21 C CA -0.540 58.483 59.018 0.008 0.000 2.047 21 C CB -0.812 26.937 27.740 0.015 0.000 2.568 21 C HN 0.998 nan 8.230 nan 0.000 0.573 22 I N 0.859 121.435 120.570 0.011 0.000 4.147 22 I HA 0.543 4.713 4.170 -0.000 0.000 0.329 22 I C -0.274 175.850 176.117 0.011 0.000 1.424 22 I CA -0.109 61.197 61.300 0.010 0.000 1.127 22 I CB -0.344 37.660 38.000 0.006 0.000 1.128 22 I HN 0.471 nan 8.210 nan 0.000 0.417 23 K N 0.875 121.284 120.400 0.015 0.000 2.609 23 K HA 0.389 4.709 4.320 -0.000 0.000 0.261 23 K C -1.590 175.022 176.600 0.020 0.000 0.945 23 K CA -0.271 56.024 56.287 0.013 0.000 0.898 23 K CB 2.167 34.670 32.500 0.005 0.000 1.349 23 K HN -0.079 nan 8.250 nan 0.000 0.420 24 V N 5.849 125.776 119.914 0.022 0.000 2.284 24 V HA 0.334 4.454 4.120 -0.000 0.000 0.260 24 V C 0.258 176.362 176.094 0.016 0.000 1.084 24 V CA -0.721 61.596 62.300 0.028 0.000 0.894 24 V CB -0.081 31.765 31.823 0.039 0.000 1.119 24 V HN 0.583 nan 8.190 nan 0.000 0.484 25 L N 3.428 124.662 121.223 0.019 0.000 2.482 25 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 25 L C 1.365 178.246 176.870 0.017 0.000 1.228 25 L CA 1.163 56.013 54.840 0.016 0.000 0.827 25 L CB 0.181 42.254 42.059 0.023 0.000 1.099 25 L HN 0.791 nan 8.230 nan 0.000 0.494 26 G N -0.187 108.619 108.800 0.011 0.000 2.155 26 G HA2 0.341 4.301 3.960 -0.000 0.000 0.130 26 G HA3 0.341 4.301 3.960 -0.000 0.000 0.130 26 G C 0.154 175.055 174.900 0.002 0.000 1.027 26 G CA -0.241 44.865 45.100 0.010 0.000 0.705 26 G HN 1.377 nan 8.290 nan 0.000 0.496 27 G N -1.307 107.491 108.800 -0.003 0.000 2.354 27 G HA2 0.470 4.429 3.960 -0.000 0.000 0.582 27 G HA3 0.470 4.429 3.960 -0.000 0.000 0.582 27 G C -0.264 174.627 174.900 -0.015 0.000 1.316 27 G CA 0.387 45.484 45.100 -0.005 0.000 0.995 27 G HN 1.686 nan 8.290 nan 0.000 0.573 28 S N -0.445 115.250 115.700 -0.009 0.000 2.565 28 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 28 S C 1.283 175.900 174.600 0.028 0.000 1.309 28 S CA 0.801 58.977 58.200 -0.041 0.000 1.043 28 S CB 0.009 63.201 63.200 -0.013 0.000 0.939 28 S HN 1.325 nan 8.310 nan 0.000 0.504 29 H N 0.332 119.387 119.070 -0.026 0.000 3.580 29 H HA -0.164 4.392 4.556 -0.000 0.000 0.224 29 H C 0.560 175.849 175.328 -0.065 0.000 1.047 29 H CA 1.266 57.292 56.048 -0.038 0.000 1.204 29 H CB -0.921 28.819 29.762 -0.037 0.000 1.193 29 H HN 0.657 nan 8.280 nan 0.000 0.319 30 R N 2.373 122.884 120.500 0.020 0.000 2.638 30 R HA -0.080 4.260 4.340 -0.000 0.000 0.351 30 R C 1.327 177.578 176.300 -0.082 0.000 0.871 30 R CA 0.016 56.096 56.100 -0.034 0.000 1.091 30 R CB 0.335 30.621 30.300 -0.023 0.000 0.900 30 R HN 0.168 nan 8.270 nan 0.000 0.405 31 R N 3.443 123.816 120.500 -0.211 0.000 2.221 31 R HA -0.179 4.161 4.340 -0.000 0.000 0.215 31 R C 0.448 176.588 176.300 -0.267 0.000 1.092 31 R CA 1.850 57.700 56.100 -0.416 0.000 0.858 31 R CB -0.775 28.899 30.300 -1.043 0.000 0.791 31 R HN 0.514 nan 8.270 nan 0.000 0.442 32 Y N -1.799 118.520 120.300 0.031 0.000 2.732 32 Y HA 0.721 5.271 4.550 -0.000 0.000 0.327 32 Y C -0.227 175.691 175.900 0.029 0.000 1.162 32 Y CA -1.744 56.373 58.100 0.027 0.000 1.238 32 Y CB 0.670 39.146 38.460 0.026 0.000 1.443 32 Y HN 0.325 nan 8.280 nan 0.000 0.584 33 A N -0.561 122.388 122.820 0.215 0.000 2.491 33 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 33 A C -0.398 177.254 177.584 0.113 0.000 1.047 33 A CA 0.108 52.221 52.037 0.127 0.000 0.735 33 A CB 0.808 19.860 19.000 0.087 0.000 1.281 33 A HN 1.123 nan 8.150 nan 0.000 0.398 34 G N 0.029 108.891 108.800 0.103 0.000 3.291 34 G HA2 0.751 4.711 3.960 -0.000 0.000 0.173 34 G HA3 0.751 4.711 3.960 -0.000 0.000 0.173 34 G C 1.132 176.079 174.900 0.079 0.000 1.099 34 G CA 0.794 45.946 45.100 0.086 0.000 0.794 34 G HN 2.166 nan 8.290 nan 0.000 0.651 35 V N -1.419 118.548 119.914 0.088 0.000 0.676 35 V HA -0.217 3.903 4.120 -0.000 0.000 0.092 35 V C 1.279 177.418 176.094 0.076 0.000 1.105 35 V CA 2.479 64.835 62.300 0.094 0.000 3.165 35 V CB -1.669 30.212 31.823 0.097 0.000 0.372 35 V HN 2.375 nan 8.190 nan 0.000 0.345 36 G N 1.292 110.150 108.800 0.097 0.000 4.101 36 G HA2 0.546 4.506 3.960 -0.000 0.000 0.262 36 G HA3 0.546 4.506 3.960 -0.000 0.000 0.262 36 G C -0.864 174.147 174.900 0.185 0.000 1.181 36 G CA 0.238 45.410 45.100 0.121 0.000 0.640 36 G HN 0.711 nan 8.290 nan 0.000 0.467 37 D N 0.647 121.120 120.400 0.121 0.000 2.326 37 D HA 0.434 5.073 4.640 -0.000 0.000 0.248 37 D C 0.068 176.432 176.300 0.106 0.000 1.001 37 D CA -0.389 53.689 54.000 0.131 0.000 0.961 37 D CB 2.287 43.141 40.800 0.090 0.000 1.183 37 D HN 0.001 nan 8.370 nan 0.000 0.502 38 I N 2.458 123.101 120.570 0.121 0.000 2.365 38 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 38 I C 0.256 176.404 176.117 0.052 0.000 1.004 38 I CA -0.474 60.880 61.300 0.089 0.000 1.311 38 I CB 0.782 38.856 38.000 0.122 0.000 1.401 38 I HN 0.242 nan 8.210 nan 0.000 0.491 39 I N 3.029 123.617 120.570 0.030 0.000 2.722 39 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 39 I C -0.663 175.462 176.117 0.014 0.000 1.161 39 I CA -1.330 59.985 61.300 0.024 0.000 1.032 39 I CB 1.654 39.669 38.000 0.025 0.000 1.244 39 I HN 0.312 nan 8.210 nan 0.000 0.421 40 K N 4.054 124.462 120.400 0.013 0.000 2.401 40 K HA 0.600 4.920 4.320 -0.000 0.000 0.278 40 K C -0.800 175.804 176.600 0.005 0.000 1.018 40 K CA 0.155 56.447 56.287 0.008 0.000 0.981 40 K CB 0.542 33.046 32.500 0.007 0.000 0.933 40 K HN 0.756 nan 8.250 nan 0.000 0.477 41 I N 0.958 121.529 120.570 0.001 0.000 2.969 41 I HA 0.422 4.592 4.170 -0.000 0.000 0.307 41 I C -1.262 174.854 176.117 -0.002 0.000 1.149 41 I CA -0.163 61.136 61.300 -0.001 0.000 1.008 41 I CB 2.614 40.610 38.000 -0.006 0.000 1.232 41 I HN 0.516 nan 8.210 nan 0.000 0.435 42 T N 6.929 121.481 114.554 -0.002 0.000 2.892 42 T HA 0.501 4.851 4.350 -0.000 0.000 0.311 42 T C -0.126 174.571 174.700 -0.005 0.000 1.033 42 T CA -0.240 61.858 62.100 -0.003 0.000 0.991 42 T CB 0.364 69.231 68.868 -0.002 0.000 0.981 42 T HN 0.361 nan 8.240 nan 0.000 0.457 43 I N 3.963 124.529 120.570 -0.005 0.000 2.845 43 I HA -0.065 4.105 4.170 -0.000 0.000 0.290 43 I C 1.468 177.581 176.117 -0.007 0.000 1.202 43 I CA 0.393 61.689 61.300 -0.007 0.000 1.406 43 I CB 0.498 38.494 38.000 -0.006 0.000 1.383 43 I HN 0.456 nan 8.210 nan 0.000 0.549 44 K N 5.015 125.409 120.400 -0.009 0.000 2.354 44 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 44 K C 1.080 177.674 176.600 -0.011 0.000 1.045 44 K CA 0.424 56.706 56.287 -0.009 0.000 1.026 44 K CB 0.679 33.174 32.500 -0.009 0.000 0.866 44 K HN 0.576 nan 8.250 nan 0.000 0.530 45 E N 0.217 120.409 120.200 -0.013 0.000 2.592 45 E HA 0.220 4.570 4.350 -0.000 0.000 0.184 45 E C -0.174 176.417 176.600 -0.015 0.000 1.056 45 E CA 0.502 56.893 56.400 -0.016 0.000 1.151 45 E CB 0.333 30.020 29.700 -0.021 0.000 1.435 45 E HN 0.052 nan 8.360 nan 0.000 0.496 46 A N 1.300 124.111 122.820 -0.016 0.000 2.439 46 A HA -0.242 4.078 4.320 -0.000 0.000 0.686 46 A C 0.055 177.630 177.584 -0.015 0.000 0.142 46 A CA 0.601 52.630 52.037 -0.013 0.000 0.040 46 A CB -1.435 17.560 19.000 -0.008 0.000 3.973 46 A HN 0.308 nan 8.150 nan 0.000 0.548 47 I N 3.485 124.047 120.570 -0.013 0.000 2.886 47 I HA 0.276 4.446 4.170 -0.000 0.000 0.299 47 I C -0.056 176.056 176.117 -0.009 0.000 1.044 47 I CA -1.376 59.916 61.300 -0.014 0.000 1.310 47 I CB 0.973 38.966 38.000 -0.012 0.000 1.441 47 I HN 0.775 nan 8.210 nan 0.000 0.578 48 P HA -0.171 nan 4.420 nan 0.000 0.214 48 P C 0.971 178.270 177.300 -0.003 0.000 1.163 48 P CA 1.748 64.844 63.100 -0.006 0.000 0.889 48 P CB 0.164 31.861 31.700 -0.006 0.000 0.790 49 R N -0.853 119.646 120.500 -0.001 0.000 2.015 49 R HA 0.299 4.639 4.340 -0.000 0.000 0.212 49 R C 1.717 178.020 176.300 0.004 0.000 1.304 49 R CA 0.621 56.723 56.100 0.002 0.000 1.040 49 R CB -1.321 28.981 30.300 0.004 0.000 0.915 49 R HN 0.215 nan 8.270 nan 0.000 0.465 50 G N 1.219 110.024 108.800 0.008 0.000 2.581 50 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.289 50 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.289 50 G C 0.237 175.143 174.900 0.011 0.000 1.303 50 G CA 0.823 45.931 45.100 0.013 0.000 0.931 50 G HN 0.411 nan 8.290 nan 0.000 0.555 51 K N -1.249 119.157 120.400 0.011 0.000 2.477 51 K HA 0.466 4.786 4.320 -0.000 0.000 0.208 51 K C 0.025 176.628 176.600 0.005 0.000 1.117 51 K CA 0.743 57.035 56.287 0.008 0.000 1.039 51 K CB 0.648 33.153 32.500 0.009 0.000 0.937 51 K HN 1.161 nan 8.250 nan 0.000 0.570 52 V N 1.711 121.628 119.914 0.005 0.000 2.555 52 V HA 0.362 4.482 4.120 -0.000 0.000 0.283 52 V C -0.506 175.588 176.094 0.001 0.000 1.020 52 V CA -1.365 60.936 62.300 0.002 0.000 0.883 52 V CB 0.839 32.663 31.823 0.002 0.000 1.030 52 V HN 0.058 nan 8.190 nan 0.000 0.448 53 K N 3.628 124.028 120.400 -0.000 0.000 2.156 53 K HA 0.320 4.640 4.320 -0.000 0.000 0.242 53 K C 0.414 177.012 176.600 -0.003 0.000 1.033 53 K CA -0.315 55.971 56.287 -0.002 0.000 0.878 53 K CB 0.798 33.297 32.500 -0.002 0.000 1.057 53 K HN 0.771 nan 8.250 nan 0.000 0.505 54 K N -0.568 119.830 120.400 -0.004 0.000 2.170 54 K HA 0.013 4.333 4.320 -0.000 0.000 0.241 54 K C 0.951 177.549 176.600 -0.004 0.000 1.071 54 K CA 0.725 57.009 56.287 -0.005 0.000 0.822 54 K CB -1.229 31.268 32.500 -0.006 0.000 1.097 54 K HN 0.907 nan 8.250 nan 0.000 0.522 55 G N -0.001 108.797 108.800 -0.004 0.000 2.212 55 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 55 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 55 G C -0.543 174.356 174.900 -0.002 0.000 1.002 55 G CA 0.752 45.850 45.100 -0.003 0.000 0.729 55 G HN 0.716 nan 8.290 nan 0.000 0.517 56 D N -0.546 119.852 120.400 -0.003 0.000 2.225 56 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 56 D C 0.187 176.486 176.300 -0.002 0.000 1.052 56 D CA -0.129 53.870 54.000 -0.002 0.000 0.909 56 D CB 1.875 42.674 40.800 -0.002 0.000 1.186 56 D HN 0.050 nan 8.370 nan 0.000 0.431 57 V N 4.490 124.403 119.914 -0.001 0.000 2.305 57 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 57 V C 0.542 176.635 176.094 -0.000 0.000 1.020 57 V CA -0.449 61.850 62.300 -0.001 0.000 0.811 57 V CB 0.515 32.338 31.823 -0.000 0.000 1.031 57 V HN 0.375 nan 8.190 nan 0.000 0.439 58 L N 2.689 123.912 121.223 -0.001 0.000 2.794 58 L HA 0.863 5.203 4.340 -0.000 0.000 0.247 58 L C -0.534 176.336 176.870 -0.000 0.000 1.765 58 L CA -1.189 53.650 54.840 -0.001 0.000 1.880 58 L CB 1.412 43.469 42.059 -0.003 0.000 2.151 58 L HN 0.423 nan 8.230 nan 0.000 0.571 59 K N -0.244 120.155 120.400 -0.003 0.000 2.525 59 K HA 0.877 5.197 4.320 -0.000 0.000 0.254 59 K C -1.406 175.183 176.600 -0.019 0.000 0.934 59 K CA -0.661 55.624 56.287 -0.002 0.000 0.802 59 K CB 2.377 34.883 32.500 0.011 0.000 1.295 59 K HN 0.777 nan 8.250 nan 0.000 0.433 60 A N 1.257 124.060 122.820 -0.028 0.000 2.435 60 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 60 A C -0.778 176.751 177.584 -0.092 0.000 1.147 60 A CA -0.858 51.141 52.037 -0.064 0.000 0.775 60 A CB 1.567 20.535 19.000 -0.055 0.000 1.340 60 A HN 0.725 nan 8.150 nan 0.000 0.427 61 V N -0.355 119.455 119.914 -0.173 0.000 2.398 61 V HA 0.635 4.755 4.120 -0.000 0.000 0.286 61 V C -0.065 175.934 176.094 -0.159 0.000 1.026 61 V CA -0.808 61.347 62.300 -0.242 0.000 0.868 61 V CB 0.650 32.114 31.823 -0.598 0.000 0.982 61 V HN 0.647 nan 8.190 nan 0.000 0.443 62 V N 5.431 125.296 119.914 -0.082 0.000 2.529 62 V HA 0.127 4.247 4.120 -0.000 0.000 0.292 62 V C 1.089 177.134 176.094 -0.083 0.000 1.028 62 V CA 0.402 62.668 62.300 -0.057 0.000 1.074 62 V CB 0.738 32.560 31.823 -0.003 0.000 0.958 62 V HN 0.867 nan 8.190 nan 0.000 0.481 63 V N 4.123 123.961 119.914 -0.126 0.000 2.854 63 V HA 0.276 4.396 4.120 -0.000 0.000 0.236 63 V C 0.696 176.600 176.094 -0.317 0.000 1.157 63 V CA 0.321 62.511 62.300 -0.184 0.000 1.187 63 V CB 0.019 31.720 31.823 -0.204 0.000 0.949 63 V HN 0.760 nan 8.190 nan 0.000 0.488 64 R N 1.099 121.381 120.500 -0.364 0.000 2.534 64 R HA 0.645 4.985 4.340 -0.000 0.000 0.301 64 R C -0.497 175.734 176.300 -0.114 0.000 0.961 64 R CA 0.137 55.910 56.100 -0.545 0.000 0.871 64 R CB 1.912 31.732 30.300 -0.800 0.000 1.170 64 R HN 0.503 nan 8.270 nan 0.000 0.446 65 T N -1.740 112.883 114.554 0.115 0.000 2.893 65 T HA 0.349 4.699 4.350 -0.000 0.000 0.293 65 T C 0.500 175.318 174.700 0.197 0.000 1.027 65 T CA -1.079 61.099 62.100 0.130 0.000 0.988 65 T CB 1.958 70.889 68.868 0.105 0.000 1.043 65 T HN 0.456 nan 8.240 nan 0.000 0.461 66 K N 0.381 120.848 120.400 0.112 0.000 2.148 66 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 66 K C 2.013 178.649 176.600 0.060 0.000 1.050 66 K CA 0.519 56.858 56.287 0.087 0.000 0.942 66 K CB -0.006 32.520 32.500 0.044 0.000 0.724 66 K HN 0.337 nan 8.250 nan 0.000 0.446 67 K N 0.824 121.255 120.400 0.051 0.000 2.280 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 67 K C 0.847 177.475 176.600 0.046 0.000 1.047 67 K CA 1.060 57.367 56.287 0.034 0.000 0.942 67 K CB -0.480 32.035 32.500 0.026 0.000 0.739 67 K HN 0.371 nan 8.250 nan 0.000 0.457 68 G N -0.483 108.368 108.800 0.085 0.000 2.693 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 68 G C -0.955 173.998 174.900 0.087 0.000 1.354 68 G CA -0.314 44.831 45.100 0.074 0.000 0.873 68 G HN 0.132 nan 8.290 nan 0.000 0.562 69 V N 0.551 120.499 119.914 0.057 0.000 2.969 69 V HA 0.849 4.969 4.120 -0.000 0.000 0.304 69 V C 0.110 176.222 176.094 0.029 0.000 1.192 69 V CA -0.161 62.178 62.300 0.065 0.000 0.962 69 V CB 1.957 33.844 31.823 0.108 0.000 1.045 69 V HN 1.478 nan 8.190 nan 0.000 0.428 70 R N 2.689 123.207 120.500 0.030 0.000 2.808 70 R HA 0.880 5.220 4.340 -0.000 0.000 0.272 70 R C -1.328 174.985 176.300 0.022 0.000 0.995 70 R CA -1.088 55.022 56.100 0.017 0.000 0.917 70 R CB 2.629 32.935 30.300 0.010 0.000 1.217 70 R HN 0.526 nan 8.270 nan 0.000 0.471 71 R N 0.443 120.952 120.500 0.015 0.000 2.869 71 R HA 0.436 4.776 4.340 -0.000 0.000 0.263 71 R C -2.167 174.139 176.300 0.011 0.000 1.066 71 R CA -2.147 53.963 56.100 0.016 0.000 0.960 71 R CB 1.127 31.438 30.300 0.019 0.000 1.221 71 R HN 0.459 nan 8.270 nan 0.000 0.474 72 P HA -0.360 nan 4.420 nan 0.000 0.255 72 P C 0.588 177.891 177.300 0.006 0.000 0.776 72 P CA 2.367 65.471 63.100 0.008 0.000 1.093 72 P CB -0.253 31.451 31.700 0.007 0.000 0.807 73 D N -0.714 119.688 120.400 0.004 0.000 2.346 73 D HA -0.232 4.408 4.640 -0.000 0.000 0.202 73 D C 1.507 177.808 176.300 0.001 0.000 1.007 73 D CA 2.595 56.596 54.000 0.002 0.000 0.923 73 D CB -1.200 39.600 40.800 0.000 0.000 0.891 73 D HN 0.675 nan 8.370 nan 0.000 0.460 74 G N -0.360 108.441 108.800 0.002 0.000 2.279 74 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.223 74 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.223 74 G C 0.401 175.300 174.900 -0.003 0.000 1.015 74 G CA 0.882 45.982 45.100 0.001 0.000 0.621 74 G HN 1.178 nan 8.290 nan 0.000 0.506 75 S N 0.109 115.806 115.700 -0.006 0.000 2.561 75 S HA 0.435 4.905 4.470 -0.000 0.000 0.294 75 S C 0.326 174.916 174.600 -0.017 0.000 1.294 75 S CA 0.506 58.698 58.200 -0.013 0.000 1.055 75 S CB 1.596 64.787 63.200 -0.015 0.000 0.819 75 S HN 1.487 nan 8.310 nan 0.000 0.503 76 V N 3.223 123.120 119.914 -0.029 0.000 3.074 76 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 76 V C -0.017 176.031 176.094 -0.076 0.000 1.117 76 V CA -1.132 61.145 62.300 -0.038 0.000 1.014 76 V CB 1.661 33.466 31.823 -0.029 0.000 1.057 76 V HN 1.007 nan 8.190 nan 0.000 0.438 77 I N 0.755 121.258 120.570 -0.113 0.000 2.497 77 I HA 0.718 4.888 4.170 -0.000 0.000 0.284 77 I C -0.634 175.279 176.117 -0.339 0.000 1.060 77 I CA -0.747 60.413 61.300 -0.233 0.000 1.071 77 I CB 1.727 39.571 38.000 -0.261 0.000 1.216 77 I HN 0.719 nan 8.210 nan 0.000 0.442 78 R N 4.673 124.973 120.500 -0.333 0.000 2.480 78 R HA 0.611 4.951 4.340 -0.000 0.000 0.306 78 R C -1.778 174.350 176.300 -0.287 0.000 0.958 78 R CA -0.653 55.298 56.100 -0.248 0.000 0.861 78 R CB 1.467 31.724 30.300 -0.070 0.000 1.171 78 R HN 0.406 nan 8.270 nan 0.000 0.445 79 F N 2.884 122.838 119.950 0.006 0.000 2.390 79 F HA 0.114 4.641 4.527 -0.000 0.000 0.361 79 F C 0.750 176.551 175.800 0.002 0.000 1.124 79 F CA -1.220 56.783 58.000 0.006 0.000 1.149 79 F CB 0.797 39.802 39.000 0.009 0.000 1.160 79 F HN 0.527 nan 8.300 nan 0.000 0.501 80 D N 2.232 122.712 120.400 0.133 0.000 2.598 80 D HA 0.296 4.936 4.640 -0.000 0.000 0.231 80 D C 0.414 176.764 176.300 0.083 0.000 1.127 80 D CA 0.097 54.145 54.000 0.081 0.000 1.126 80 D CB 0.156 40.981 40.800 0.042 0.000 1.124 80 D HN 0.775 nan 8.370 nan 0.000 0.485 81 G N 1.471 110.328 108.800 0.094 0.000 1.873 81 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.199 81 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.199 81 G C -0.515 174.408 174.900 0.039 0.000 1.821 81 G CA -1.030 44.103 45.100 0.055 0.000 0.955 81 G HN 0.159 nan 8.290 nan 0.000 0.616 82 N N 0.138 118.849 118.700 0.018 0.000 2.305 82 N HA 0.492 5.232 4.740 -0.000 0.000 0.232 82 N C 0.439 175.926 175.510 -0.039 0.000 1.274 82 N CA 1.409 54.455 53.050 -0.007 0.000 0.870 82 N CB 1.424 39.907 38.487 -0.006 0.000 1.105 82 N HN 1.471 nan 8.380 nan 0.000 0.436 83 A N -0.373 122.406 122.820 -0.068 0.000 2.599 83 A HA 0.576 4.896 4.320 -0.000 0.000 0.294 83 A C -0.817 176.712 177.584 -0.091 0.000 1.055 83 A CA -0.781 51.206 52.037 -0.084 0.000 0.683 83 A CB 0.454 19.383 19.000 -0.119 0.000 1.278 83 A HN 0.935 nan 8.150 nan 0.000 0.412 84 C N -0.407 118.848 119.300 -0.074 0.000 3.318 84 C HA 0.906 5.366 4.460 -0.000 0.000 0.322 84 C C -1.394 173.553 174.990 -0.072 0.000 1.398 84 C CA -0.679 58.291 59.018 -0.080 0.000 1.339 84 C CB 0.939 28.643 27.740 -0.061 0.000 1.668 84 C HN 1.259 nan 8.230 nan 0.000 0.462 85 V N 2.857 122.712 119.914 -0.099 0.000 2.443 85 V HA 0.447 4.567 4.120 -0.000 0.000 0.293 85 V C 0.197 176.233 176.094 -0.097 0.000 1.021 85 V CA -0.262 61.983 62.300 -0.091 0.000 0.848 85 V CB 1.248 32.998 31.823 -0.122 0.000 0.998 85 V HN 0.912 nan 8.190 nan 0.000 0.424 86 L N 5.603 126.791 121.223 -0.058 0.000 2.473 86 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 86 L C -0.187 176.649 176.870 -0.056 0.000 1.243 86 L CA -0.179 54.632 54.840 -0.048 0.000 0.822 86 L CB 0.053 42.098 42.059 -0.024 0.000 1.101 86 L HN 0.641 nan 8.230 nan 0.000 0.507 87 L N -1.966 119.233 121.223 -0.040 0.000 2.724 87 L HA 0.387 4.727 4.340 -0.000 0.000 0.258 87 L C -0.571 176.294 176.870 -0.009 0.000 0.967 87 L CA -0.879 53.943 54.840 -0.030 0.000 0.891 87 L CB 1.647 43.678 42.059 -0.047 0.000 1.456 87 L HN 0.683 nan 8.230 nan 0.000 0.416 88 N N 1.704 120.403 118.700 -0.000 0.000 2.151 88 N HA -0.169 4.571 4.740 -0.000 0.000 0.265 88 N C 0.171 175.688 175.510 0.012 0.000 1.254 88 N CA 1.053 54.107 53.050 0.007 0.000 0.823 88 N CB 0.603 39.096 38.487 0.011 0.000 1.061 88 N HN 1.004 nan 8.380 nan 0.000 0.472 89 N N 2.819 121.525 118.700 0.010 0.000 2.085 89 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 89 N C 1.140 176.660 175.510 0.016 0.000 1.058 89 N CA 1.036 54.093 53.050 0.012 0.000 0.849 89 N CB -0.101 38.391 38.487 0.008 0.000 1.038 89 N HN 0.707 nan 8.380 nan 0.000 0.434 90 N N -0.229 118.479 118.700 0.013 0.000 2.635 90 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 90 N C -0.188 175.332 175.510 0.017 0.000 1.155 90 N CA 0.709 53.767 53.050 0.013 0.000 0.927 90 N CB 0.284 38.776 38.487 0.009 0.000 0.976 90 N HN 0.045 nan 8.380 nan 0.000 0.448 91 S N 0.085 115.798 115.700 0.021 0.000 2.865 91 S HA 0.089 4.559 4.470 -0.000 0.000 0.240 91 S C -0.637 173.986 174.600 0.038 0.000 0.795 91 S CA -0.602 57.613 58.200 0.026 0.000 1.073 91 S CB 0.757 63.968 63.200 0.019 0.000 1.393 91 S HN 0.202 nan 8.310 nan 0.000 0.491 92 E N 1.411 121.641 120.200 0.051 0.000 4.365 92 E HA -0.223 4.127 4.350 -0.000 0.000 0.209 92 E C -0.294 176.344 176.600 0.065 0.000 1.515 92 E CA 0.900 57.348 56.400 0.079 0.000 2.510 92 E CB -0.593 29.184 29.700 0.127 0.000 2.124 92 E HN 0.463 nan 8.360 nan 0.000 0.439 93 Q N -1.278 118.578 119.800 0.093 0.000 3.230 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.025 93 Q C -2.307 173.696 176.000 0.005 0.000 1.707 93 Q CA 1.073 56.911 55.803 0.059 0.000 0.242 93 Q CB -1.264 27.506 28.738 0.053 0.000 0.584 93 Q HN 0.454 nan 8.270 nan 0.000 0.322 94 P HA -0.019 nan 4.420 nan 0.000 0.265 94 P C 0.621 177.906 177.300 -0.025 0.000 1.187 94 P CA 0.311 63.384 63.100 -0.045 0.000 0.766 94 P CB 0.367 32.029 31.700 -0.063 0.000 0.820 95 I N 1.347 121.903 120.570 -0.023 0.000 3.226 95 I HA 0.135 4.305 4.170 -0.000 0.000 0.277 95 I C 0.900 177.010 176.117 -0.012 0.000 1.243 95 I CA 0.312 61.604 61.300 -0.012 0.000 1.459 95 I CB -0.020 37.975 38.000 -0.007 0.000 1.093 95 I HN 0.338 nan 8.210 nan 0.000 0.453 96 G N -0.235 108.554 108.800 -0.018 0.000 2.488 96 G HA2 0.328 4.288 3.960 -0.000 0.000 0.318 96 G HA3 0.328 4.288 3.960 -0.000 0.000 0.318 96 G C 0.749 175.625 174.900 -0.040 0.000 1.188 96 G CA 0.359 45.448 45.100 -0.018 0.000 0.944 96 G HN 0.279 nan 8.290 nan 0.000 0.495 97 T N -1.585 112.939 114.554 -0.050 0.000 2.904 97 T HA 0.181 4.531 4.350 -0.000 0.000 0.243 97 T C 0.893 175.521 174.700 -0.120 0.000 1.024 97 T CA 0.127 62.187 62.100 -0.067 0.000 1.158 97 T CB 0.113 68.951 68.868 -0.051 0.000 0.867 97 T HN 0.294 nan 8.240 nan 0.000 0.429 98 R N 0.950 121.336 120.500 -0.189 0.000 2.486 98 R HA 0.668 5.008 4.340 -0.000 0.000 0.286 98 R C -1.162 174.833 176.300 -0.509 0.000 0.999 98 R CA -1.015 54.881 56.100 -0.341 0.000 0.993 98 R CB 0.813 30.854 30.300 -0.432 0.000 1.084 98 R HN 0.311 nan 8.270 nan 0.000 0.487 99 I N 2.920 123.206 120.570 -0.474 0.000 2.406 99 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 99 I C -0.430 175.425 176.117 -0.437 0.000 0.999 99 I CA -0.558 60.512 61.300 -0.384 0.000 1.124 99 I CB 0.852 38.747 38.000 -0.174 0.000 1.289 99 I HN 0.361 nan 8.210 nan 0.000 0.441 100 F N 3.450 123.378 119.950 -0.037 0.000 2.408 100 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 100 F C 1.148 176.925 175.800 -0.038 0.000 1.082 100 F CA -0.674 57.308 58.000 -0.030 0.000 1.032 100 F CB 0.586 39.570 39.000 -0.027 0.000 1.259 100 F HN 0.672 nan 8.300 nan 0.000 0.503 101 G N 1.450 110.354 108.800 0.174 0.000 2.801 101 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 101 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 101 G C -2.995 171.931 174.900 0.044 0.000 1.507 101 G CA -1.362 43.791 45.100 0.088 0.000 0.980 101 G HN 0.546 nan 8.290 nan 0.000 0.589 102 P HA 0.435 nan 4.420 nan 0.000 0.275 102 P C 0.730 178.052 177.300 0.037 0.000 1.227 102 P CA 0.315 63.470 63.100 0.091 0.000 0.781 102 P CB 1.388 33.195 31.700 0.179 0.000 0.906 103 V N 0.905 120.842 119.914 0.038 0.000 3.438 103 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 103 V C 0.132 176.304 176.094 0.129 0.000 1.148 103 V CA -0.467 61.825 62.300 -0.013 0.000 0.994 103 V CB 0.781 32.593 31.823 -0.019 0.000 1.236 103 V HN 0.640 nan 8.190 nan 0.000 0.455 104 T N 0.029 114.652 114.554 0.115 0.000 2.949 104 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 104 T C 0.731 175.501 174.700 0.115 0.000 1.034 104 T CA -0.504 61.709 62.100 0.188 0.000 1.018 104 T CB 1.493 70.495 68.868 0.224 0.000 1.135 104 T HN 0.971 nan 8.240 nan 0.000 0.532 105 R N 0.237 120.799 120.500 0.105 0.000 2.310 105 R HA 0.133 4.473 4.340 -0.000 0.000 0.202 105 R C 0.258 176.602 176.300 0.072 0.000 0.933 105 R CA 0.540 56.685 56.100 0.075 0.000 1.054 105 R CB -0.389 29.946 30.300 0.059 0.000 0.985 105 R HN 0.557 nan 8.270 nan 0.000 0.489 106 E N 0.980 121.232 120.200 0.087 0.000 2.158 106 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 106 E C 1.281 177.938 176.600 0.096 0.000 0.982 106 E CA 0.710 57.160 56.400 0.083 0.000 0.823 106 E CB -0.130 29.625 29.700 0.093 0.000 0.766 106 E HN 0.238 nan 8.360 nan 0.000 0.468 107 L N 0.725 122.020 121.223 0.120 0.000 2.650 107 L HA 0.051 4.391 4.340 -0.000 0.000 0.235 107 L C 1.452 178.407 176.870 0.142 0.000 1.149 107 L CA 0.503 55.451 54.840 0.180 0.000 0.887 107 L CB -0.678 41.486 42.059 0.174 0.000 1.021 107 L HN 0.020 nan 8.230 nan 0.000 0.441 108 R N 0.213 120.765 120.500 0.087 0.000 2.386 108 R HA 0.060 4.400 4.340 -0.000 0.000 0.216 108 R C 0.517 176.840 176.300 0.039 0.000 1.119 108 R CA 0.315 56.452 56.100 0.061 0.000 1.158 108 R CB -1.078 29.249 30.300 0.044 0.000 1.057 108 R HN 0.370 nan 8.270 nan 0.000 0.489 109 S N -0.364 115.355 115.700 0.032 0.000 2.580 109 S HA 0.097 4.567 4.470 -0.000 0.000 0.274 109 S C 0.274 174.852 174.600 -0.037 0.000 1.329 109 S CA -0.812 57.368 58.200 -0.033 0.000 1.036 109 S CB 1.431 64.560 63.200 -0.119 0.000 0.919 109 S HN 0.383 nan 8.310 nan 0.000 0.515 110 E N 1.066 121.237 120.200 -0.048 0.000 2.527 110 E HA -0.038 4.312 4.350 -0.000 0.000 0.204 110 E C 1.134 177.702 176.600 -0.054 0.000 1.132 110 E CA 0.464 56.843 56.400 -0.035 0.000 0.905 110 E CB -0.029 29.652 29.700 -0.032 0.000 0.875 110 E HN 0.590 nan 8.360 nan 0.000 0.548 111 K N -1.088 119.239 120.400 -0.121 0.000 2.399 111 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 111 K C 0.987 177.585 176.600 -0.004 0.000 1.117 111 K CA 0.380 56.565 56.287 -0.171 0.000 0.965 111 K CB 0.278 32.531 32.500 -0.412 0.000 0.983 111 K HN 0.210 nan 8.250 nan 0.000 0.531 112 F N 1.076 121.025 119.950 -0.003 0.000 2.682 112 F HA 0.226 4.753 4.527 -0.000 0.000 0.308 112 F C 1.843 177.639 175.800 -0.008 0.000 1.093 112 F CA -0.638 57.359 58.000 -0.006 0.000 1.244 112 F CB 0.186 39.184 39.000 -0.005 0.000 1.052 112 F HN -0.273 nan 8.300 nan 0.000 0.573 113 M N 0.831 120.526 119.600 0.159 0.000 2.270 113 M HA -0.382 4.098 4.480 -0.000 0.000 0.254 113 M C 2.273 178.614 176.300 0.068 0.000 1.072 113 M CA 2.036 57.389 55.300 0.088 0.000 1.077 113 M CB -1.189 31.441 32.600 0.050 0.000 1.288 113 M HN 0.084 nan 8.290 nan 0.000 0.424 114 K N 0.348 120.786 120.400 0.064 0.000 2.127 114 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 114 K C 1.671 178.276 176.600 0.008 0.000 1.050 114 K CA 1.911 58.217 56.287 0.031 0.000 0.929 114 K CB -0.543 31.976 32.500 0.031 0.000 0.715 114 K HN 0.495 nan 8.250 nan 0.000 0.457 115 I N 0.074 120.651 120.570 0.012 0.000 2.235 115 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 115 I C 1.773 177.879 176.117 -0.018 0.000 1.085 115 I CA 1.291 62.574 61.300 -0.028 0.000 1.378 115 I CB -0.173 37.785 38.000 -0.070 0.000 1.076 115 I HN 0.285 nan 8.210 nan 0.000 0.415 116 I N 0.376 120.954 120.570 0.014 0.000 2.423 116 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 116 I C 2.141 178.262 176.117 0.008 0.000 1.151 116 I CA 1.534 62.845 61.300 0.018 0.000 1.421 116 I CB -1.624 36.402 38.000 0.043 0.000 1.079 116 I HN 0.266 nan 8.210 nan 0.000 0.431 117 S N 0.155 115.858 115.700 0.006 0.000 2.881 117 S HA 0.297 4.767 4.470 -0.000 0.000 0.228 117 S C 0.234 174.824 174.600 -0.017 0.000 0.965 117 S CA -0.246 57.953 58.200 -0.001 0.000 0.998 117 S CB -1.076 62.125 63.200 0.002 0.000 0.795 117 S HN 0.295 nan 8.310 nan 0.000 0.518 118 L N 0.888 122.096 121.223 -0.026 0.000 2.341 118 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 118 L C 1.196 178.043 176.870 -0.038 0.000 1.005 118 L CA 0.034 54.846 54.840 -0.046 0.000 0.818 118 L CB 1.077 43.088 42.059 -0.080 0.000 1.259 118 L HN 0.168 nan 8.230 nan 0.000 0.418 119 A N 4.085 126.883 122.820 -0.038 0.000 1.670 119 A HA -0.328 3.992 4.320 -0.000 0.000 0.312 119 A C -0.401 177.179 177.584 -0.007 0.000 3.495 119 A CA 2.623 54.646 52.037 -0.023 0.000 0.917 119 A CB -2.770 16.210 19.000 -0.032 0.000 0.783 119 A HN 0.803 nan 8.150 nan 0.000 0.530 120 P HA -0.176 nan 4.420 nan 0.000 0.244 120 P C 0.756 178.076 177.300 0.032 0.000 0.880 120 P CA 1.831 64.941 63.100 0.018 0.000 1.097 120 P CB -0.054 31.654 31.700 0.013 0.000 0.731 121 E N -3.182 117.046 120.200 0.046 0.000 2.368 121 E HA 0.392 4.742 4.350 -0.000 0.000 0.257 121 E C -0.720 175.919 176.600 0.065 0.000 1.022 121 E CA -0.963 55.471 56.400 0.057 0.000 0.886 121 E CB 1.390 31.135 29.700 0.075 0.000 1.740 121 E HN -0.027 nan 8.360 nan 0.000 0.456 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.342 62.300 0.070 0.000 1.235 122 V CB 0.000 31.883 31.823 0.101 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556