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 3i9c_1_1 DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.563 122.059 120.500 -0.006 0.000 2.457 3 R HA 0.818 5.158 4.340 -0.000 0.000 0.284 3 R C -0.550 175.745 176.300 -0.008 0.000 1.024 3 R CA -0.485 55.611 56.100 -0.006 0.000 1.025 3 R CB 1.108 31.405 30.300 -0.006 0.000 1.063 3 R HN 0.563 nan 8.270 nan 0.000 0.493 4 A N 5.495 128.310 122.820 -0.009 0.000 3.215 4 A HA 0.163 4.483 4.320 -0.000 0.000 0.320 4 A C -0.392 177.183 177.584 -0.014 0.000 1.084 4 A CA -0.767 51.264 52.037 -0.011 0.000 0.969 4 A CB -0.144 18.850 19.000 -0.010 0.000 1.064 4 A HN 0.765 nan 8.150 nan 0.000 0.513 5 K N 0.447 120.838 120.400 -0.015 0.000 2.504 5 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 5 K C 0.644 177.229 176.600 -0.025 0.000 1.025 5 K CA 0.679 56.955 56.287 -0.019 0.000 1.093 5 K CB -0.081 32.408 32.500 -0.018 0.000 0.873 5 K HN 0.204 nan 8.250 nan 0.000 0.483 6 T N 2.962 117.498 114.554 -0.030 0.000 2.693 6 T HA -0.292 4.058 4.350 -0.000 0.000 0.263 6 T C 1.300 175.972 174.700 -0.047 0.000 1.046 6 T CA 2.120 64.195 62.100 -0.042 0.000 1.160 6 T CB -0.836 68.000 68.868 -0.053 0.000 0.853 6 T HN 1.058 nan 8.240 nan 0.000 0.462 7 G N 0.200 108.974 108.800 -0.043 0.000 2.574 7 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.286 7 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.286 7 G C 1.045 175.911 174.900 -0.056 0.000 1.212 7 G CA 1.679 46.754 45.100 -0.042 0.000 0.979 7 G HN 1.089 nan 8.290 nan 0.000 0.557 8 V N -0.997 118.886 119.914 -0.052 0.000 2.237 8 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 8 V C 2.891 178.933 176.094 -0.086 0.000 1.046 8 V CA 3.226 65.489 62.300 -0.061 0.000 1.007 8 V CB -1.768 30.028 31.823 -0.046 0.000 0.638 8 V HN 1.803 nan 8.190 nan 0.000 0.445 9 V N 0.420 120.290 119.914 -0.074 0.000 2.408 9 V HA -0.534 3.586 4.120 -0.000 0.000 0.229 9 V C 2.649 178.658 176.094 -0.142 0.000 1.002 9 V CA 3.671 65.920 62.300 -0.084 0.000 1.104 9 V CB -1.531 30.251 31.823 -0.069 0.000 0.895 9 V HN 0.669 nan 8.190 nan 0.000 0.495 10 R N -0.221 120.161 120.500 -0.197 0.000 2.094 10 R HA -0.265 4.075 4.340 -0.000 0.000 0.239 10 R C 2.568 178.532 176.300 -0.560 0.000 1.137 10 R CA 2.490 58.361 56.100 -0.382 0.000 0.943 10 R CB -0.371 29.715 30.300 -0.357 0.000 0.850 10 R HN 0.648 nan 8.270 nan 0.000 0.433 11 R N 0.467 120.751 120.500 -0.359 0.000 2.097 11 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 11 R C 2.298 178.485 176.300 -0.188 0.000 1.135 11 R CA 2.126 58.061 56.100 -0.274 0.000 0.934 11 R CB -0.262 29.953 30.300 -0.142 0.000 0.846 11 R HN 0.245 nan 8.270 nan 0.000 0.431 12 R N 0.313 120.737 120.500 -0.128 0.000 2.117 12 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 12 R C 2.448 178.726 176.300 -0.037 0.000 1.143 12 R CA 1.763 57.825 56.100 -0.062 0.000 0.968 12 R CB -0.257 30.014 30.300 -0.048 0.000 0.863 12 R HN 0.318 nan 8.270 nan 0.000 0.444 13 K N -0.237 120.117 120.400 -0.078 0.000 2.062 13 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 13 K C 1.895 178.584 176.600 0.148 0.000 1.051 13 K CA 1.262 57.560 56.287 0.019 0.000 0.941 13 K CB -0.008 32.494 32.500 0.004 0.000 0.719 13 K HN 0.452 nan 8.250 nan 0.000 0.440 14 H N -0.217 118.786 119.070 -0.111 0.000 2.357 14 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 14 H C 2.156 177.529 175.328 0.075 0.000 1.082 14 H CA 1.022 57.005 56.048 -0.109 0.000 1.342 14 H CB 0.184 29.674 29.762 -0.453 0.000 1.389 14 H HN 0.089 nan 8.280 nan 0.000 0.511 15 K N 1.829 122.313 120.400 0.138 0.000 2.074 15 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 15 K C 2.217 178.873 176.600 0.093 0.000 1.048 15 K CA 1.614 57.957 56.287 0.093 0.000 0.926 15 K CB -0.023 32.499 32.500 0.037 0.000 0.713 15 K HN 0.109 nan 8.250 nan 0.000 0.444 16 K N 0.202 120.658 120.400 0.093 0.000 2.280 16 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 16 K C 1.684 178.335 176.600 0.085 0.000 1.047 16 K CA 1.069 57.402 56.287 0.076 0.000 0.942 16 K CB 0.110 32.653 32.500 0.071 0.000 0.739 16 K HN 0.143 nan 8.250 nan 0.000 0.457 17 I N 0.846 121.498 120.570 0.138 0.000 2.385 17 I HA -0.134 4.036 4.170 -0.000 0.000 0.244 17 I C 2.197 178.359 176.117 0.076 0.000 1.089 17 I CA 0.740 62.099 61.300 0.098 0.000 1.410 17 I CB -1.188 36.884 38.000 0.119 0.000 1.117 17 I HN 0.139 nan 8.210 nan 0.000 0.429 18 L N 0.975 122.271 121.223 0.121 0.000 2.137 18 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 18 L C 2.642 179.531 176.870 0.032 0.000 1.085 18 L CA 1.482 56.373 54.840 0.084 0.000 0.760 18 L CB -0.498 41.624 42.059 0.105 0.000 0.893 18 L HN 0.291 nan 8.230 nan 0.000 0.434 19 K N -0.024 120.394 120.400 0.030 0.000 2.032 19 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 19 K C 2.081 178.662 176.600 -0.031 0.000 1.048 19 K CA 1.242 57.528 56.287 -0.001 0.000 0.927 19 K CB 0.033 32.538 32.500 0.009 0.000 0.712 19 K HN 0.179 nan 8.250 nan 0.000 0.441 20 L N 0.689 121.902 121.223 -0.016 0.000 2.131 20 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 20 L C 2.338 179.147 176.870 -0.103 0.000 1.092 20 L CA 1.699 56.519 54.840 -0.035 0.000 0.759 20 L CB -1.281 40.782 42.059 0.006 0.000 0.903 20 L HN 0.259 nan 8.230 nan 0.000 0.435 21 A N -0.734 122.056 122.820 -0.050 0.000 2.235 21 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 21 A C 1.024 178.409 177.584 -0.332 0.000 1.172 21 A CA 0.006 52.006 52.037 -0.062 0.000 0.786 21 A CB -0.431 18.692 19.000 0.204 0.000 0.804 21 A HN 0.243 nan 8.150 nan 0.000 0.479 22 K N -0.472 119.764 120.400 -0.273 0.000 2.451 22 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 22 K C 1.148 177.536 176.600 -0.353 0.000 1.020 22 K CA 0.740 56.893 56.287 -0.224 0.000 1.008 22 K CB 0.309 32.727 32.500 -0.136 0.000 0.917 22 K HN 0.489 nan 8.250 nan 0.000 0.478 23 G N 2.515 111.182 108.800 -0.222 0.000 2.307 23 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.210 23 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.210 23 G C -0.162 174.728 174.900 -0.017 0.000 1.005 23 G CA -0.551 44.450 45.100 -0.165 0.000 0.634 23 G HN 0.623 nan 8.290 nan 0.000 0.496 24 Y N 0.464 120.790 120.300 0.043 0.000 2.497 24 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 24 Y C 1.081 177.053 175.900 0.120 0.000 1.199 24 Y CA -0.916 57.236 58.100 0.087 0.000 1.425 24 Y CB 0.531 39.028 38.460 0.061 0.000 1.291 24 Y HN 0.268 nan 8.280 nan 0.000 0.562 25 W N 4.211 125.614 121.300 0.172 0.000 2.210 25 W HA 0.263 4.923 4.660 -0.000 0.000 0.330 25 W C 0.594 177.150 176.519 0.062 0.000 1.334 25 W CA 0.970 58.366 57.345 0.085 0.000 1.227 25 W CB 0.084 29.576 29.460 0.055 0.000 1.178 25 W HN 0.905 nan 8.180 nan 0.000 0.560 26 G N 4.744 113.532 108.800 -0.020 0.000 2.611 26 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.301 26 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.301 26 G C 0.739 175.701 174.900 0.102 0.000 1.233 26 G CA 0.447 45.603 45.100 0.094 0.000 0.993 26 G HN 0.563 nan 8.290 nan 0.000 0.553 27 L N 1.032 122.327 121.223 0.121 0.000 2.187 27 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 27 L C 3.105 180.025 176.870 0.084 0.000 1.100 27 L CA 2.419 57.308 54.840 0.081 0.000 0.765 27 L CB -1.158 40.942 42.059 0.069 0.000 0.904 27 L HN 0.590 nan 8.230 nan 0.000 0.437 28 R N -0.298 120.271 120.500 0.115 0.000 2.211 28 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 28 R C 2.305 178.711 176.300 0.177 0.000 1.144 28 R CA 1.627 57.791 56.100 0.107 0.000 0.992 28 R CB -0.124 30.241 30.300 0.110 0.000 0.869 28 R HN 0.514 nan 8.270 nan 0.000 0.462 29 S N -0.495 115.303 115.700 0.163 0.000 2.497 29 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 29 S C 1.425 176.068 174.600 0.072 0.000 1.037 29 S CA -0.126 58.155 58.200 0.134 0.000 0.920 29 S CB 0.420 63.668 63.200 0.080 0.000 0.800 29 S HN 0.206 nan 8.310 nan 0.000 0.505 30 K N 1.101 121.538 120.400 0.061 0.000 2.370 30 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 30 K C 0.521 177.162 176.600 0.067 0.000 1.070 30 K CA 0.215 56.533 56.287 0.051 0.000 0.998 30 K CB 0.409 32.928 32.500 0.031 0.000 0.911 30 K HN 0.259 nan 8.250 nan 0.000 0.533 31 S N 0.737 116.477 115.700 0.065 0.000 2.475 31 S HA 0.147 4.617 4.470 -0.000 0.000 0.281 31 S C 0.611 175.249 174.600 0.063 0.000 1.198 31 S CA -0.830 57.410 58.200 0.068 0.000 1.063 31 S CB 0.331 63.558 63.200 0.046 0.000 0.972 31 S HN 0.270 nan 8.310 nan 0.000 0.486 32 F N 6.180 126.089 119.950 -0.069 0.000 2.051 32 F HA -0.027 4.500 4.527 -0.000 0.000 0.296 32 F C 2.293 178.011 175.800 -0.137 0.000 1.122 32 F CA 1.459 59.377 58.000 -0.138 0.000 1.201 32 F CB -0.224 38.599 39.000 -0.294 0.000 0.978 32 F HN 0.651 nan 8.300 nan 0.000 0.472 33 R N 0.562 120.960 120.500 -0.169 0.000 2.112 33 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 33 R C 2.262 178.405 176.300 -0.261 0.000 1.137 33 R CA 1.867 57.814 56.100 -0.255 0.000 0.944 33 R CB -0.541 29.747 30.300 -0.019 0.000 0.857 33 R HN 0.275 nan 8.270 nan 0.000 0.435 34 K N 0.380 120.697 120.400 -0.139 0.000 2.032 34 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 34 K C 2.156 178.657 176.600 -0.165 0.000 1.048 34 K CA 1.528 57.749 56.287 -0.109 0.000 0.927 34 K CB -0.533 31.946 32.500 -0.036 0.000 0.712 34 K HN 0.192 nan 8.250 nan 0.000 0.441 35 A N 1.727 124.442 122.820 -0.174 0.000 1.865 35 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 35 A C 2.333 179.727 177.584 -0.316 0.000 1.191 35 A CA 2.071 54.013 52.037 -0.159 0.000 0.623 35 A CB -0.652 18.293 19.000 -0.092 0.000 0.826 35 A HN 0.349 nan 8.150 nan 0.000 0.444 36 R N 0.425 120.604 120.500 -0.535 0.000 2.115 36 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 36 R C 2.107 178.019 176.300 -0.645 0.000 1.133 36 R CA 2.309 57.977 56.100 -0.720 0.000 0.935 36 R CB -0.477 29.326 30.300 -0.828 0.000 0.853 36 R HN 0.790 nan 8.270 nan 0.000 0.433 37 E N -1.086 118.931 120.200 -0.304 0.000 2.338 37 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 37 E C 1.490 178.018 176.600 -0.120 0.000 1.007 37 E CA 1.405 57.766 56.400 -0.064 0.000 0.849 37 E CB -0.041 29.650 29.700 -0.016 0.000 0.774 37 E HN 0.362 nan 8.360 nan 0.000 0.506 38 T N 1.566 115.987 114.554 -0.223 0.000 2.851 38 T HA 0.021 4.371 4.350 -0.000 0.000 0.262 38 T C 1.911 176.442 174.700 -0.281 0.000 1.043 38 T CA 0.521 62.455 62.100 -0.276 0.000 1.140 38 T CB -0.078 68.551 68.868 -0.399 0.000 0.872 38 T HN 0.089 nan 8.240 nan 0.000 0.446 39 L N -0.184 120.877 121.223 -0.271 0.000 2.027 39 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 39 L C 2.298 179.093 176.870 -0.124 0.000 1.074 39 L CA 1.382 56.114 54.840 -0.180 0.000 0.745 39 L CB -0.639 41.294 42.059 -0.210 0.000 0.898 39 L HN 0.251 nan 8.230 nan 0.000 0.433 40 F N 0.166 120.048 119.950 -0.114 0.000 2.063 40 F HA -0.356 4.171 4.527 -0.000 0.000 0.298 40 F C 2.663 178.357 175.800 -0.175 0.000 1.109 40 F CA 0.972 58.898 58.000 -0.123 0.000 1.212 40 F CB -0.395 38.530 39.000 -0.125 0.000 0.973 40 F HN 0.098 nan 8.300 nan 0.000 0.480 41 A N -0.290 122.517 122.820 -0.021 0.000 1.969 41 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 41 A C 2.218 179.531 177.584 -0.450 0.000 1.169 41 A CA 1.478 53.349 52.037 -0.275 0.000 0.635 41 A CB -0.997 17.853 19.000 -0.249 0.000 0.810 41 A HN 0.342 nan 8.150 nan 0.000 0.445 42 A N -0.696 122.029 122.820 -0.158 0.000 2.016 42 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 42 A C 2.256 179.880 177.584 0.067 0.000 1.162 42 A CA 1.433 53.500 52.037 0.051 0.000 0.662 42 A CB -0.964 18.079 19.000 0.071 0.000 0.812 42 A HN 0.607 nan 8.150 nan 0.000 0.450 43 G N 0.271 109.082 108.800 0.018 0.000 2.402 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 43 G C 1.263 176.197 174.900 0.055 0.000 1.162 43 G CA 1.023 46.157 45.100 0.058 0.000 0.777 43 G HN 0.543 nan 8.290 nan 0.000 0.539 44 N N -0.501 118.183 118.700 -0.028 0.000 2.453 44 N HA -0.006 4.734 4.740 -0.000 0.000 0.183 44 N C 1.614 177.147 175.510 0.038 0.000 1.041 44 N CA 0.486 53.530 53.050 -0.010 0.000 0.900 44 N CB -0.253 38.158 38.487 -0.126 0.000 0.961 44 N HN 0.598 nan 8.380 nan 0.000 0.443 45 Y N 0.305 120.560 120.300 -0.075 0.000 2.153 45 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 45 Y C 2.429 178.188 175.900 -0.234 0.000 1.127 45 Y CA 0.507 58.435 58.100 -0.287 0.000 1.131 45 Y CB -0.110 38.174 38.460 -0.292 0.000 0.995 45 Y HN 0.068 nan 8.280 nan 0.000 0.505 46 A N 0.222 123.131 122.820 0.148 0.000 1.859 46 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 46 A C 1.957 179.664 177.584 0.204 0.000 1.198 46 A CA 2.040 54.177 52.037 0.166 0.000 0.629 46 A CB -1.554 17.542 19.000 0.160 0.000 0.830 46 A HN 0.607 nan 8.150 nan 0.000 0.446 47 Y N 0.577 120.918 120.300 0.068 0.000 2.014 47 Y HA -0.213 4.337 4.550 -0.000 0.000 0.270 47 Y C 2.777 178.727 175.900 0.084 0.000 1.145 47 Y CA 1.712 59.850 58.100 0.064 0.000 1.106 47 Y CB -1.061 37.423 38.460 0.040 0.000 0.968 47 Y HN 0.311 nan 8.280 nan 0.000 0.484 48 A N -0.836 121.977 122.820 -0.011 0.000 2.032 48 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 48 A C 1.879 179.515 177.584 0.087 0.000 1.165 48 A CA 2.140 54.132 52.037 -0.075 0.000 0.645 48 A CB -0.985 18.048 19.000 0.054 0.000 0.807 48 A HN 0.716 nan 8.150 nan 0.000 0.453 49 H N -1.109 117.956 119.070 -0.009 0.000 2.448 49 H HA 0.139 4.695 4.556 -0.000 0.000 0.292 49 H C 2.115 177.416 175.328 -0.046 0.000 1.035 49 H CA 1.000 57.030 56.048 -0.030 0.000 1.349 49 H CB -0.118 29.637 29.762 -0.012 0.000 1.425 49 H HN 0.462 nan 8.280 nan 0.000 0.539 50 R N 0.419 120.976 120.500 0.096 0.000 2.189 50 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 50 R C 1.514 177.808 176.300 -0.009 0.000 1.074 50 R CA 0.669 56.800 56.100 0.052 0.000 0.991 50 R CB 0.311 30.666 30.300 0.091 0.000 0.883 50 R HN 0.109 nan 8.270 nan 0.000 0.457 51 K N -0.124 120.224 120.400 -0.086 0.000 2.305 51 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 51 K C 1.804 178.369 176.600 -0.059 0.000 1.047 51 K CA 0.388 56.616 56.287 -0.099 0.000 0.976 51 K CB 0.125 32.507 32.500 -0.198 0.000 0.765 51 K HN 0.075 nan 8.250 nan 0.000 0.474 52 R N 1.051 121.520 120.500 -0.052 0.000 2.075 52 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 52 R C 2.218 178.450 176.300 -0.114 0.000 1.114 52 R CA 0.683 56.735 56.100 -0.080 0.000 0.972 52 R CB -0.079 30.166 30.300 -0.093 0.000 0.869 52 R HN 0.111 nan 8.270 nan 0.000 0.437 53 R N 1.260 121.706 120.500 -0.090 0.000 2.139 53 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 53 R C 1.745 178.018 176.300 -0.044 0.000 1.145 53 R CA 1.771 57.807 56.100 -0.106 0.000 0.976 53 R CB 0.088 30.381 30.300 -0.012 0.000 0.866 53 R HN 0.110 nan 8.270 nan 0.000 0.449 54 K N -0.228 120.180 120.400 0.014 0.000 2.062 54 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 54 K C 2.035 178.646 176.600 0.018 0.000 1.051 54 K CA 1.303 57.632 56.287 0.069 0.000 0.941 54 K CB -0.041 32.506 32.500 0.078 0.000 0.719 54 K HN 0.188 nan 8.250 nan 0.000 0.440 55 R N 0.990 121.473 120.500 -0.028 0.000 2.285 55 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 55 R C 1.029 177.266 176.300 -0.106 0.000 1.068 55 R CA 0.838 56.910 56.100 -0.045 0.000 1.004 55 R CB -0.088 30.181 30.300 -0.053 0.000 0.873 55 R HN 0.273 nan 8.270 nan 0.000 0.467 56 D N -0.054 120.237 120.400 -0.181 0.000 2.269 56 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 56 D C 1.634 177.698 176.300 -0.393 0.000 0.962 56 D CA 0.770 54.589 54.000 -0.303 0.000 0.884 56 D CB -0.051 40.500 40.800 -0.415 0.000 1.023 56 D HN 0.091 nan 8.370 nan 0.000 0.484 57 F N 1.614 121.304 119.950 -0.433 0.000 2.102 57 F HA -0.099 4.428 4.527 0.000 0.000 0.298 57 F C 2.696 177.961 175.800 -0.891 0.000 1.105 57 F CA 0.885 58.367 58.000 -0.863 0.000 1.239 57 F CB 0.041 38.326 39.000 -1.192 0.000 0.991 57 F HN -0.185 nan 8.300 nan 0.000 0.474 58 R N 0.730 121.125 120.500 -0.175 0.000 2.113 58 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 58 R C 2.332 178.695 176.300 0.106 0.000 1.142 58 R CA 1.968 58.221 56.100 0.256 0.000 0.953 58 R CB -0.267 30.179 30.300 0.243 0.000 0.860 58 R HN 0.232 nan 8.270 nan 0.000 0.438 59 R N 0.107 120.582 120.500 -0.043 0.000 2.091 59 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 59 R C 2.417 178.672 176.300 -0.075 0.000 1.136 59 R CA 1.568 57.626 56.100 -0.071 0.000 0.959 59 R CB -0.621 29.614 30.300 -0.107 0.000 0.856 59 R HN 0.235 nan 8.270 nan 0.000 0.437 60 L N 0.468 121.602 121.223 -0.149 0.000 2.012 60 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 60 L C 1.926 178.812 176.870 0.028 0.000 1.073 60 L CA 1.714 56.485 54.840 -0.116 0.000 0.748 60 L CB -0.593 41.350 42.059 -0.193 0.000 0.891 60 L HN 0.210 nan 8.230 nan 0.000 0.431 61 W N 0.027 121.359 121.300 0.053 0.000 2.311 61 W HA -0.269 4.391 4.660 0.000 0.000 0.326 61 W C 2.564 179.086 176.519 0.005 0.000 1.239 61 W CA 1.543 58.908 57.345 0.034 0.000 1.258 61 W CB -1.423 28.065 29.460 0.046 0.000 1.165 61 W HN 0.197 nan 8.180 nan 0.000 0.466 62 I N 0.225 120.911 120.570 0.194 0.000 2.053 62 I HA -0.371 3.799 4.170 -0.000 0.000 0.236 62 I C 2.462 178.554 176.117 -0.042 0.000 1.038 62 I CA 1.973 63.231 61.300 -0.070 0.000 1.304 62 I CB -1.657 36.131 38.000 -0.354 0.000 1.023 62 I HN -0.259 nan 8.210 nan 0.000 0.395 63 V N 0.144 120.029 119.914 -0.048 0.000 2.277 63 V HA -0.415 3.705 4.120 -0.000 0.000 0.255 63 V C 2.610 178.725 176.094 0.034 0.000 1.074 63 V CA 2.504 64.792 62.300 -0.020 0.000 1.058 63 V CB -0.914 30.894 31.823 -0.025 0.000 0.656 63 V HN 0.370 nan 8.190 nan 0.000 0.449 64 R N -0.870 119.669 120.500 0.065 0.000 2.070 64 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 64 R C 2.128 178.479 176.300 0.084 0.000 1.138 64 R CA 1.856 57.998 56.100 0.071 0.000 0.936 64 R CB -0.473 29.886 30.300 0.098 0.000 0.839 64 R HN 0.397 nan 8.270 nan 0.000 0.429 65 I N 1.216 121.870 120.570 0.140 0.000 2.065 65 I HA -0.401 3.769 4.170 -0.000 0.000 0.236 65 I C 2.083 178.373 176.117 0.289 0.000 1.028 65 I CA 2.013 63.452 61.300 0.232 0.000 1.299 65 I CB -0.882 37.391 38.000 0.455 0.000 1.015 65 I HN 0.294 nan 8.210 nan 0.000 0.396 66 N N 0.284 119.193 118.700 0.347 0.000 2.058 66 N HA -0.307 4.433 4.740 -0.000 0.000 0.200 66 N C 1.831 177.442 175.510 0.168 0.000 1.033 66 N CA 2.541 55.772 53.050 0.300 0.000 0.880 66 N CB -0.440 38.169 38.487 0.203 0.000 1.069 66 N HN 0.423 nan 8.380 nan 0.000 0.461 67 A N -0.197 122.688 122.820 0.109 0.000 1.958 67 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 67 A C 2.331 179.953 177.584 0.062 0.000 1.178 67 A CA 2.458 54.536 52.037 0.069 0.000 0.642 67 A CB -1.401 17.626 19.000 0.045 0.000 0.816 67 A HN 0.582 nan 8.150 nan 0.000 0.453 68 A N -0.685 122.176 122.820 0.069 0.000 1.929 68 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 68 A C 2.281 179.918 177.584 0.088 0.000 1.176 68 A CA 1.565 53.637 52.037 0.057 0.000 0.628 68 A CB -1.306 17.687 19.000 -0.012 0.000 0.816 68 A HN 1.275 nan 8.150 nan 0.000 0.444 69 C N -1.496 117.869 119.300 0.108 0.000 2.576 69 C HA 0.302 4.762 4.460 -0.000 0.000 0.267 69 C C 2.199 177.173 174.990 -0.027 0.000 1.364 69 C CA -0.181 58.804 59.018 -0.055 0.000 1.723 69 C CB -1.222 26.378 27.740 -0.234 0.000 1.778 69 C HN 0.431 nan 8.230 nan 0.000 0.572 70 R N 0.280 120.801 120.500 0.035 0.000 2.119 70 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 70 R C 2.273 178.603 176.300 0.050 0.000 1.088 70 R CA 0.706 56.834 56.100 0.046 0.000 0.984 70 R CB -0.522 29.811 30.300 0.055 0.000 0.884 70 R HN 0.531 nan 8.270 nan 0.000 0.447 71 Q N 0.369 120.197 119.800 0.047 0.000 2.226 71 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 71 Q C 0.999 177.125 176.000 0.210 0.000 0.975 71 Q CA 1.491 57.349 55.803 0.091 0.000 0.866 71 Q CB -0.004 28.770 28.738 0.059 0.000 0.915 71 Q HN 0.607 nan 8.270 nan 0.000 0.440 72 H N -2.207 116.838 119.070 -0.042 0.000 2.586 72 H HA 0.238 4.794 4.556 -0.000 0.000 0.273 72 H C 0.982 176.265 175.328 -0.075 0.000 0.997 72 H CA 0.009 56.010 56.048 -0.077 0.000 1.177 72 H CB 1.083 30.756 29.762 -0.148 0.000 1.471 72 H HN 0.379 nan 8.280 nan 0.000 0.538 73 G N 1.175 110.012 108.800 0.062 0.000 2.472 73 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 73 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 73 G C -0.099 174.813 174.900 0.020 0.000 2.125 73 G CA -0.199 44.916 45.100 0.024 0.000 1.637 73 G HN 0.131 nan 8.290 nan 0.000 0.548 74 L N 1.870 123.096 121.223 0.005 0.000 2.435 74 L HA 0.458 4.798 4.340 -0.000 0.000 0.258 74 L C 0.694 177.595 176.870 0.052 0.000 1.257 74 L CA -0.456 54.398 54.840 0.024 0.000 0.823 74 L CB -0.851 41.221 42.059 0.021 0.000 1.111 74 L HN 0.571 nan 8.230 nan 0.000 0.543 75 N N -1.577 117.181 118.700 0.096 0.000 2.514 75 N HA 0.083 4.823 4.740 -0.000 0.000 0.299 75 N C 0.660 176.315 175.510 0.241 0.000 1.292 75 N CA -0.196 52.944 53.050 0.150 0.000 0.963 75 N CB 0.206 38.777 38.487 0.141 0.000 1.124 75 N HN 0.804 nan 8.380 nan 0.000 0.580 76 Y N 1.076 121.483 120.300 0.179 0.000 2.231 76 Y HA -0.138 4.412 4.550 0.000 0.000 0.294 76 Y C 2.698 178.737 175.900 0.232 0.000 1.120 76 Y CA 1.869 60.125 58.100 0.259 0.000 1.141 76 Y CB -0.411 38.157 38.460 0.180 0.000 1.022 76 Y HN 0.594 nan 8.280 nan 0.000 0.523 77 S N -0.472 115.356 115.700 0.214 0.000 2.343 77 S HA -0.244 4.226 4.470 -0.000 0.000 0.219 77 S C 1.972 176.602 174.600 0.051 0.000 1.033 77 S CA 2.008 60.262 58.200 0.090 0.000 1.014 77 S CB -1.750 61.525 63.200 0.125 0.000 0.915 77 S HN 0.619 nan 8.310 nan 0.000 0.435 78 T N -1.112 113.502 114.554 0.099 0.000 2.996 78 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 78 T C 1.277 176.088 174.700 0.186 0.000 1.126 78 T CA 1.142 63.309 62.100 0.113 0.000 1.103 78 T CB -0.801 68.124 68.868 0.095 0.000 0.870 78 T HN 0.575 nan 8.240 nan 0.000 0.528 79 F N 0.968 120.888 119.950 -0.049 0.000 2.243 79 F HA 0.220 4.747 4.527 -0.000 0.000 0.287 79 F C 1.742 177.466 175.800 -0.128 0.000 1.067 79 F CA -0.137 57.812 58.000 -0.085 0.000 1.304 79 F CB 0.316 39.257 39.000 -0.098 0.000 1.087 79 F HN -0.066 nan 8.300 nan 0.000 0.513 80 I N 0.757 121.076 120.570 -0.419 0.000 3.010 80 I HA -0.226 3.944 4.170 -0.000 0.000 0.271 80 I C 1.771 177.786 176.117 -0.171 0.000 1.293 80 I CA 1.288 62.295 61.300 -0.488 0.000 1.452 80 I CB -1.956 35.742 38.000 -0.502 0.000 1.082 80 I HN 0.352 nan 8.210 nan 0.000 0.484 81 H N 0.880 119.858 119.070 -0.153 0.000 2.431 81 H HA 0.094 4.650 4.556 0.000 0.000 0.295 81 H C 2.242 177.530 175.328 -0.067 0.000 1.038 81 H CA 1.288 57.288 56.048 -0.079 0.000 1.360 81 H CB -0.127 29.617 29.762 -0.029 0.000 1.433 81 H HN 0.217 nan 8.280 nan 0.000 0.536 82 G N 0.719 109.511 108.800 -0.014 0.000 2.459 82 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 82 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 82 G C 1.361 176.198 174.900 -0.106 0.000 1.183 82 G CA 1.107 46.189 45.100 -0.030 0.000 0.776 82 G HN 0.316 nan 8.290 nan 0.000 0.552 83 L N 1.020 122.138 121.223 -0.174 0.000 2.131 83 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 83 L C 2.557 179.332 176.870 -0.157 0.000 1.092 83 L CA 1.591 56.324 54.840 -0.178 0.000 0.759 83 L CB -0.853 41.034 42.059 -0.286 0.000 0.903 83 L HN 0.317 nan 8.230 nan 0.000 0.435 84 K N 0.412 120.705 120.400 -0.178 0.000 1.977 84 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 84 K C 2.094 178.597 176.600 -0.162 0.000 1.051 84 K CA 1.931 58.123 56.287 -0.157 0.000 0.953 84 K CB -0.054 32.344 32.500 -0.170 0.000 0.727 84 K HN 0.219 nan 8.250 nan 0.000 0.445 85 K N 0.053 120.315 120.400 -0.229 0.000 2.002 85 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 85 K C 1.984 178.518 176.600 -0.110 0.000 1.048 85 K CA 1.250 57.429 56.287 -0.180 0.000 0.930 85 K CB -0.276 32.091 32.500 -0.222 0.000 0.714 85 K HN 0.291 nan 8.250 nan 0.000 0.438 86 A N 1.292 124.053 122.820 -0.098 0.000 2.292 86 A HA 0.031 4.351 4.320 -0.000 0.000 0.205 86 A C 1.269 178.819 177.584 -0.057 0.000 1.243 86 A CA 0.856 52.855 52.037 -0.063 0.000 0.783 86 A CB -1.344 17.628 19.000 -0.046 0.000 0.760 86 A HN 0.497 nan 8.150 nan 0.000 0.498 87 G N 0.366 109.126 108.800 -0.067 0.000 2.450 87 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.302 87 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.302 87 G C 0.252 175.123 174.900 -0.048 0.000 0.957 87 G CA 0.772 45.839 45.100 -0.055 0.000 1.005 87 G HN 1.487 nan 8.290 nan 0.000 0.514 88 I N -3.527 117.009 120.570 -0.057 0.000 2.479 88 I HA 0.450 4.620 4.170 -0.000 0.000 0.279 88 I C 1.025 177.106 176.117 -0.061 0.000 1.102 88 I CA -0.912 60.359 61.300 -0.049 0.000 1.196 88 I CB 0.440 38.418 38.000 -0.036 0.000 1.427 88 I HN 0.154 nan 8.210 nan 0.000 0.503 89 E N 2.994 123.162 120.200 -0.055 0.000 2.097 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 89 E C 1.771 178.334 176.600 -0.062 0.000 1.000 89 E CA 1.348 57.713 56.400 -0.058 0.000 0.804 89 E CB -0.291 29.382 29.700 -0.045 0.000 0.740 89 E HN 0.634 nan 8.360 nan 0.000 0.454 90 V N 2.193 122.077 119.914 -0.049 0.000 2.412 90 V HA -0.485 3.635 4.120 -0.000 0.000 0.222 90 V C 2.048 178.107 176.094 -0.059 0.000 0.952 90 V CA 2.305 64.579 62.300 -0.044 0.000 1.098 90 V CB -1.248 30.561 31.823 -0.023 0.000 0.856 90 V HN 0.367 nan 8.190 nan 0.000 0.519 91 D N 0.448 120.820 120.400 -0.046 0.000 3.866 91 D HA -0.312 4.328 4.640 -0.000 0.000 0.210 91 D C 1.231 177.463 176.300 -0.113 0.000 1.279 91 D CA 2.419 56.387 54.000 -0.054 0.000 0.868 91 D CB -0.420 40.353 40.800 -0.044 0.000 0.938 91 D HN 0.903 nan 8.370 nan 0.000 0.571 92 R N -0.522 119.908 120.500 -0.117 0.000 2.728 92 R HA -0.273 4.067 4.340 -0.000 0.000 0.283 92 R C 0.535 176.693 176.300 -0.237 0.000 0.956 92 R CA 1.386 57.397 56.100 -0.149 0.000 0.785 92 R CB -1.891 28.318 30.300 -0.152 0.000 2.035 92 R HN 0.256 nan 8.270 nan 0.000 0.510 93 K N 1.774 122.076 120.400 -0.164 0.000 2.635 93 K HA -0.444 3.876 4.320 -0.000 0.000 0.203 93 K C 1.504 177.773 176.600 -0.552 0.000 0.873 93 K CA 2.673 58.858 56.287 -0.171 0.000 0.919 93 K CB -0.970 31.539 32.500 0.015 0.000 1.309 93 K HN 0.791 nan 8.250 nan 0.000 0.542 94 N N 0.559 118.619 118.700 -1.066 0.000 2.005 94 N HA -0.174 4.566 4.740 -0.000 0.000 0.199 94 N C 1.360 176.386 175.510 -0.806 0.000 1.054 94 N CA 2.099 54.118 53.050 -1.717 0.000 0.864 94 N CB -0.436 37.183 38.487 -1.446 0.000 1.063 94 N HN 0.291 nan 8.380 nan 0.000 0.428 95 L N 0.100 121.036 121.223 -0.477 0.000 2.642 95 L HA -0.004 4.336 4.340 -0.000 0.000 0.236 95 L C 1.696 178.444 176.870 -0.204 0.000 1.169 95 L CA 0.492 55.171 54.840 -0.269 0.000 0.851 95 L CB -0.599 41.352 42.059 -0.180 0.000 0.968 95 L HN 0.292 nan 8.230 nan 0.000 0.453 96 A N -0.297 122.380 122.820 -0.239 0.000 2.248 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.210 96 A C 2.029 179.488 177.584 -0.209 0.000 1.174 96 A CA 0.942 52.875 52.037 -0.173 0.000 0.750 96 A CB -0.515 18.416 19.000 -0.116 0.000 0.780 96 A HN 0.556 nan 8.150 nan 0.000 0.478 97 D N 0.635 120.920 120.400 -0.192 0.000 2.248 97 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 97 D C 1.240 177.476 176.300 -0.108 0.000 1.013 97 D CA 2.035 55.963 54.000 -0.120 0.000 0.883 97 D CB -0.264 40.471 40.800 -0.108 0.000 0.915 97 D HN 0.416 nan 8.370 nan 0.000 0.448 98 L N -0.359 120.792 121.223 -0.119 0.000 2.275 98 L HA 0.183 4.523 4.340 -0.000 0.000 0.169 98 L C 2.188 178.934 176.870 -0.207 0.000 0.967 98 L CA 1.191 55.969 54.840 -0.102 0.000 2.085 98 L CB -1.525 40.508 42.059 -0.043 0.000 2.056 98 L HN 0.162 nan 8.230 nan 0.000 0.650 99 A N -2.630 120.030 122.820 -0.268 0.000 3.367 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.270 99 A C 0.486 177.956 177.584 -0.189 0.000 1.135 99 A CA 1.389 53.145 52.037 -0.468 0.000 0.990 99 A CB -2.041 16.259 19.000 -1.167 0.000 1.026 99 A HN 0.884 nan 8.150 nan 0.000 0.763 100 V N -0.907 118.943 119.914 -0.105 0.000 2.719 100 V HA 0.568 4.688 4.120 -0.000 0.000 0.289 100 V C 0.519 176.598 176.094 -0.026 0.000 1.167 100 V CA 0.364 62.636 62.300 -0.047 0.000 0.929 100 V CB 1.541 33.339 31.823 -0.042 0.000 1.050 100 V HN 1.629 nan 8.190 nan 0.000 0.448 101 R N 3.163 123.661 120.500 -0.004 0.000 3.804 101 R HA -0.132 4.208 4.340 -0.000 0.000 0.459 101 R C -0.394 175.913 176.300 0.011 0.000 1.009 101 R CA 1.712 57.815 56.100 0.004 0.000 1.210 101 R CB -1.275 29.025 30.300 0.000 0.000 1.860 101 R HN 0.572 nan 8.270 nan 0.000 0.526 102 E N -0.890 119.321 120.200 0.018 0.000 3.632 102 E HA 0.118 4.468 4.350 -0.000 0.000 0.149 102 E C -2.211 174.437 176.600 0.081 0.000 0.970 102 E CA -0.376 56.048 56.400 0.040 0.000 1.498 102 E CB 1.307 31.026 29.700 0.032 0.000 1.095 102 E HN 0.285 nan 8.360 nan 0.000 0.399 103 P HA -0.264 nan 4.420 nan 0.000 0.218 103 P C 1.506 178.896 177.300 0.150 0.000 1.146 103 P CA 1.470 64.647 63.100 0.129 0.000 0.813 103 P CB 0.300 32.053 31.700 0.088 0.000 0.778 104 Q N 1.019 120.883 119.800 0.107 0.000 1.990 104 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 104 Q C 2.329 178.384 176.000 0.092 0.000 0.980 104 Q CA 2.224 58.080 55.803 0.089 0.000 0.832 104 Q CB -2.220 26.554 28.738 0.060 0.000 0.897 104 Q HN 0.285 nan 8.270 nan 0.000 0.427 105 V N -1.089 118.883 119.914 0.098 0.000 2.287 105 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 105 V C 2.411 178.590 176.094 0.141 0.000 1.053 105 V CA 2.034 64.392 62.300 0.097 0.000 1.027 105 V CB -1.440 30.437 31.823 0.090 0.000 0.646 105 V HN 0.198 nan 8.190 nan 0.000 0.447 106 F N 2.704 122.664 119.950 0.018 0.000 2.126 106 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 106 F C 2.487 178.296 175.800 0.015 0.000 1.096 106 F CA 1.558 59.568 58.000 0.016 0.000 1.255 106 F CB -1.084 37.907 39.000 -0.014 0.000 0.997 106 F HN 0.247 nan 8.300 nan 0.000 0.479 107 A N 0.084 122.881 122.820 -0.037 0.000 1.940 107 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 107 A C 2.163 179.693 177.584 -0.090 0.000 1.190 107 A CA 2.298 54.314 52.037 -0.036 0.000 0.647 107 A CB -0.968 18.111 19.000 0.132 0.000 0.821 107 A HN 0.623 nan 8.150 nan 0.000 0.457 108 E N -0.344 119.823 120.200 -0.055 0.000 2.016 108 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 108 E C 1.854 178.411 176.600 -0.072 0.000 0.985 108 E CA 1.007 57.380 56.400 -0.045 0.000 0.802 108 E CB -0.364 29.332 29.700 -0.007 0.000 0.762 108 E HN 0.615 nan 8.360 nan 0.000 0.448 109 L N 1.262 122.448 121.223 -0.061 0.000 2.369 109 L HA -0.230 4.110 4.340 -0.000 0.000 0.220 109 L C 2.233 179.073 176.870 -0.051 0.000 1.119 109 L CA 0.485 55.323 54.840 -0.004 0.000 0.780 109 L CB -0.621 41.508 42.059 0.117 0.000 0.906 109 L HN 0.073 nan 8.230 nan 0.000 0.442 110 V N -1.073 118.681 119.914 -0.267 0.000 2.273 110 V HA -0.147 3.973 4.120 -0.000 0.000 0.242 110 V C 2.428 178.458 176.094 -0.108 0.000 1.035 110 V CA 1.402 63.514 62.300 -0.313 0.000 1.013 110 V CB -0.377 31.242 31.823 -0.341 0.000 0.652 110 V HN 0.336 nan 8.190 nan 0.000 0.452 111 E N 0.439 120.589 120.200 -0.084 0.000 2.051 111 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 111 E C 2.372 178.959 176.600 -0.022 0.000 0.991 111 E CA 0.903 57.273 56.400 -0.049 0.000 0.799 111 E CB -0.419 29.250 29.700 -0.051 0.000 0.748 111 E HN 0.362 nan 8.360 nan 0.000 0.449 112 R N 0.435 120.926 120.500 -0.015 0.000 2.211 112 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 112 R C 1.882 178.186 176.300 0.007 0.000 1.144 112 R CA 1.047 57.145 56.100 -0.004 0.000 0.992 112 R CB -0.610 29.691 30.300 0.001 0.000 0.869 112 R HN 0.174 nan 8.270 nan 0.000 0.462 113 A N 1.741 124.581 122.820 0.033 0.000 1.884 113 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 113 A C 1.912 179.527 177.584 0.050 0.000 1.265 113 A CA 0.754 52.831 52.037 0.067 0.000 0.626 113 A CB -0.236 18.892 19.000 0.212 0.000 0.943 113 A HN 0.287 nan 8.150 nan 0.000 0.466 114 K N 0.007 120.432 120.400 0.043 0.000 2.442 114 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 114 K C 1.551 178.158 176.600 0.012 0.000 1.044 114 K CA 1.267 57.572 56.287 0.029 0.000 0.948 114 K CB -0.172 32.330 32.500 0.003 0.000 0.762 114 K HN 0.291 nan 8.250 nan 0.000 0.472 115 A N 1.464 124.285 122.820 0.002 0.000 1.942 115 A HA 0.325 4.645 4.320 -0.000 0.000 0.209 115 A C 1.914 179.495 177.584 -0.005 0.000 1.214 115 A CA 0.492 52.526 52.037 -0.005 0.000 0.686 115 A CB -0.003 18.989 19.000 -0.013 0.000 0.871 115 A HN 0.355 nan 8.150 nan 0.000 0.460 116 A N -0.749 122.066 122.820 -0.009 0.000 2.929 116 A HA 0.411 4.731 4.320 -0.000 0.000 0.279 116 A C 1.179 178.745 177.584 -0.031 0.000 1.418 116 A CA 0.158 52.182 52.037 -0.022 0.000 1.035 116 A CB -0.248 18.735 19.000 -0.028 0.000 1.047 116 A HN 0.445 nan 8.150 nan 0.000 0.609 117 Q N -0.514 119.281 119.800 -0.008 0.000 2.474 117 Q HA 0.218 4.558 4.340 -0.000 0.000 0.191 117 Q C 0.910 176.934 176.000 0.040 0.000 0.700 117 Q CA 1.158 56.967 55.803 0.011 0.000 0.849 117 Q CB 0.388 29.158 28.738 0.054 0.000 1.232 117 Q HN 0.556 nan 8.270 nan 0.000 0.563 118 G N 0.000 108.824 108.800 0.039 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.122 45.100 0.037 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925