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 3ohj_1_U 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 0.508 121.007 120.500 -0.002 0.000 2.514 3 R HA 0.850 5.190 4.340 0.000 0.000 0.301 3 R C -1.112 175.186 176.300 -0.003 0.000 0.962 3 R CA -0.520 55.579 56.100 -0.002 0.000 0.882 3 R CB 1.384 31.683 30.300 -0.003 0.000 1.143 3 R HN 0.595 nan 8.270 nan 0.000 0.452 4 A N 5.566 128.384 122.820 -0.003 0.000 2.664 4 A HA 0.262 4.582 4.320 0.000 0.000 0.338 4 A C -0.673 176.908 177.584 -0.005 0.000 1.280 4 A CA -0.930 51.105 52.037 -0.004 0.000 0.809 4 A CB 0.144 19.143 19.000 -0.003 0.000 1.114 4 A HN 0.841 nan 8.150 nan 0.000 0.479 5 K N 0.711 121.107 120.400 -0.007 0.000 2.258 5 K HA 0.332 4.652 4.320 0.000 0.000 0.264 5 K C 0.660 177.252 176.600 -0.012 0.000 1.007 5 K CA 0.018 56.300 56.287 -0.009 0.000 0.941 5 K CB 0.267 32.762 32.500 -0.009 0.000 0.966 5 K HN 0.209 nan 8.250 nan 0.000 0.480 6 T N 1.431 115.976 114.554 -0.015 0.000 2.620 6 T HA -0.227 4.123 4.350 0.000 0.000 0.267 6 T C 1.369 176.054 174.700 -0.025 0.000 1.044 6 T CA 1.871 63.958 62.100 -0.022 0.000 1.161 6 T CB -0.947 67.903 68.868 -0.030 0.000 0.862 6 T HN 0.993 nan 8.240 nan 0.000 0.438 7 G N 0.471 109.255 108.800 -0.025 0.000 2.651 7 G HA2 -0.370 3.590 3.960 0.000 0.000 0.315 7 G HA3 -0.370 3.590 3.960 0.000 0.000 0.315 7 G C 1.100 175.980 174.900 -0.033 0.000 1.258 7 G CA 0.473 45.558 45.100 -0.025 0.000 1.002 7 G HN 0.483 nan 8.290 nan 0.000 0.551 8 V N 0.594 120.491 119.914 -0.028 0.000 2.667 8 V HA -0.080 4.040 4.120 0.000 0.000 0.252 8 V C 3.072 179.144 176.094 -0.038 0.000 1.065 8 V CA 2.164 64.446 62.300 -0.030 0.000 1.083 8 V CB -0.031 31.780 31.823 -0.020 0.000 0.692 8 V HN 0.606 nan 8.190 nan 0.000 0.468 9 V N 0.103 119.997 119.914 -0.034 0.000 2.282 9 V HA -0.321 3.799 4.120 0.000 0.000 0.249 9 V C 2.565 178.629 176.094 -0.049 0.000 1.057 9 V CA 2.758 65.040 62.300 -0.030 0.000 1.032 9 V CB -0.727 31.083 31.823 -0.021 0.000 0.645 9 V HN 0.527 nan 8.190 nan 0.000 0.447 10 R N -0.116 120.330 120.500 -0.091 0.000 2.062 10 R HA -0.132 4.208 4.340 0.000 0.000 0.226 10 R C 2.564 178.685 176.300 -0.298 0.000 1.125 10 R CA 1.567 57.562 56.100 -0.176 0.000 0.966 10 R CB -0.337 29.838 30.300 -0.208 0.000 0.861 10 R HN 0.483 nan 8.270 nan 0.000 0.433 11 R N 0.718 121.072 120.500 -0.243 0.000 2.134 11 R HA -0.214 4.126 4.340 0.000 0.000 0.248 11 R C 2.199 178.455 176.300 -0.073 0.000 1.143 11 R CA 2.163 58.156 56.100 -0.179 0.000 0.957 11 R CB -0.282 29.963 30.300 -0.093 0.000 0.867 11 R HN 0.238 nan 8.270 nan 0.000 0.441 12 R N 0.330 120.803 120.500 -0.045 0.000 2.073 12 R HA -0.106 4.234 4.340 0.000 0.000 0.234 12 R C 2.451 178.770 176.300 0.033 0.000 1.134 12 R CA 1.942 58.040 56.100 -0.003 0.000 0.952 12 R CB -0.253 30.043 30.300 -0.006 0.000 0.850 12 R HN 0.333 nan 8.270 nan 0.000 0.433 13 K N -0.394 120.034 120.400 0.046 0.000 2.147 13 K HA -0.151 4.169 4.320 0.000 0.000 0.205 13 K C 1.964 178.673 176.600 0.181 0.000 1.049 13 K CA 1.297 57.647 56.287 0.105 0.000 0.936 13 K CB -0.156 32.419 32.500 0.125 0.000 0.722 13 K HN 0.502 nan 8.250 nan 0.000 0.446 14 H N 0.868 119.933 119.070 -0.008 0.000 2.333 14 H HA -0.089 4.467 4.556 0.000 0.000 0.302 14 H C 2.248 177.565 175.328 -0.018 0.000 1.075 14 H CA 1.341 57.381 56.048 -0.013 0.000 1.348 14 H CB 0.177 29.932 29.762 -0.011 0.000 1.393 14 H HN 0.212 nan 8.280 nan 0.000 0.509 15 K N 1.706 122.180 120.400 0.124 0.000 2.044 15 K HA -0.190 4.130 4.320 0.000 0.000 0.210 15 K C 1.992 178.608 176.600 0.026 0.000 1.049 15 K CA 1.602 57.920 56.287 0.051 0.000 0.927 15 K CB -0.149 32.368 32.500 0.028 0.000 0.713 15 K HN 0.097 nan 8.250 nan 0.000 0.443 16 K N 0.438 120.857 120.400 0.032 0.000 2.015 16 K HA -0.161 4.159 4.320 0.000 0.000 0.216 16 K C 2.192 178.789 176.600 -0.006 0.000 1.052 16 K CA 1.998 58.294 56.287 0.014 0.000 0.937 16 K CB -0.191 32.324 32.500 0.024 0.000 0.719 16 K HN 0.148 nan 8.250 nan 0.000 0.446 17 I N 1.140 121.703 120.570 -0.011 0.000 2.179 17 I HA -0.268 3.902 4.170 0.000 0.000 0.242 17 I C 2.271 178.351 176.117 -0.061 0.000 1.088 17 I CA 1.427 62.699 61.300 -0.047 0.000 1.357 17 I CB -0.759 37.190 38.000 -0.084 0.000 1.051 17 I HN 0.260 nan 8.210 nan 0.000 0.409 18 L N 0.408 121.601 121.223 -0.050 0.000 2.042 18 L HA -0.257 4.083 4.340 0.000 0.000 0.210 18 L C 2.555 179.379 176.870 -0.076 0.000 1.076 18 L CA 1.477 56.282 54.840 -0.057 0.000 0.749 18 L CB -0.597 41.444 42.059 -0.029 0.000 0.893 18 L HN 0.217 nan 8.230 nan 0.000 0.432 19 K N -0.360 120.006 120.400 -0.057 0.000 2.152 19 K HA -0.155 4.165 4.320 0.000 0.000 0.206 19 K C 1.960 178.502 176.600 -0.096 0.000 1.048 19 K CA 0.956 57.204 56.287 -0.064 0.000 0.933 19 K CB -0.110 32.367 32.500 -0.038 0.000 0.721 19 K HN 0.239 nan 8.250 nan 0.000 0.447 20 L N 0.073 121.240 121.223 -0.093 0.000 2.313 20 L HA -0.022 4.318 4.340 0.000 0.000 0.214 20 L C 2.042 178.776 176.870 -0.226 0.000 1.119 20 L CA 1.045 55.822 54.840 -0.105 0.000 0.809 20 L CB -0.870 41.159 42.059 -0.050 0.000 0.933 20 L HN 0.081 nan 8.230 nan 0.000 0.449 21 A N -1.123 121.536 122.820 -0.269 0.000 2.278 21 A HA 0.018 4.338 4.320 0.000 0.000 0.212 21 A C 0.780 177.922 177.584 -0.737 0.000 1.213 21 A CA -0.086 51.638 52.037 -0.521 0.000 0.840 21 A CB -0.178 18.739 19.000 -0.138 0.000 0.866 21 A HN 0.012 nan 8.150 nan 0.000 0.489 22 K N 0.029 120.156 120.400 -0.455 0.000 2.451 22 K HA 0.340 4.660 4.320 0.000 0.000 0.280 22 K C 1.153 177.545 176.600 -0.347 0.000 1.020 22 K CA 0.847 56.951 56.287 -0.305 0.000 1.008 22 K CB 0.384 32.781 32.500 -0.171 0.000 0.917 22 K HN 0.706 nan 8.250 nan 0.000 0.478 23 G N 2.305 110.996 108.800 -0.181 0.000 2.238 23 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 23 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 23 G C 0.079 175.066 174.900 0.146 0.000 0.996 23 G CA -0.418 44.661 45.100 -0.035 0.000 0.632 23 G HN 0.549 nan 8.290 nan 0.000 0.503 24 Y N -0.346 119.984 120.300 0.049 0.000 2.330 24 Y HA 0.379 4.929 4.550 0.000 0.000 0.341 24 Y C 1.027 177.006 175.900 0.132 0.000 1.278 24 Y CA -0.940 57.219 58.100 0.098 0.000 1.453 24 Y CB 0.563 39.068 38.460 0.074 0.000 1.342 24 Y HN 0.246 nan 8.280 nan 0.000 0.590 25 W N 2.366 123.764 121.300 0.162 0.000 2.272 25 W HA 0.334 4.994 4.660 -0.000 0.000 0.318 25 W C 0.457 177.014 176.519 0.063 0.000 1.255 25 W CA 0.444 57.837 57.345 0.081 0.000 1.200 25 W CB 0.315 29.801 29.460 0.043 0.000 1.170 25 W HN 0.874 nan 8.180 nan 0.000 0.549 26 G N 4.603 113.217 108.800 -0.310 0.000 2.652 26 G HA2 -0.386 3.574 3.960 0.000 0.000 0.318 26 G HA3 -0.386 3.574 3.960 0.000 0.000 0.318 26 G C 0.957 175.875 174.900 0.030 0.000 1.295 26 G CA 0.888 45.913 45.100 -0.126 0.000 0.999 26 G HN 0.671 nan 8.290 nan 0.000 0.548 27 L N 0.676 121.950 121.223 0.085 0.000 2.349 27 L HA -0.057 4.283 4.340 0.000 0.000 0.220 27 L C 3.082 180.004 176.870 0.087 0.000 1.130 27 L CA 1.702 56.582 54.840 0.066 0.000 0.791 27 L CB -0.545 41.552 42.059 0.064 0.000 0.918 27 L HN 0.478 nan 8.230 nan 0.000 0.444 28 R N -0.121 120.467 120.500 0.146 0.000 2.293 28 R HA -0.099 4.241 4.340 0.000 0.000 0.219 28 R C 1.941 178.373 176.300 0.220 0.000 1.091 28 R CA 1.394 57.598 56.100 0.173 0.000 1.004 28 R CB -0.001 30.415 30.300 0.192 0.000 0.865 28 R HN 0.433 nan 8.270 nan 0.000 0.469 29 S N -1.502 114.282 115.700 0.141 0.000 2.666 29 S HA 0.222 4.692 4.470 0.000 0.000 0.239 29 S C 1.077 175.678 174.600 0.002 0.000 1.031 29 S CA -0.545 57.689 58.200 0.056 0.000 1.015 29 S CB 0.619 63.835 63.200 0.027 0.000 0.981 29 S HN -0.038 nan 8.310 nan 0.000 0.547 30 K N 1.492 121.900 120.400 0.012 0.000 2.399 30 K HA 0.348 4.668 4.320 0.000 0.000 0.196 30 K C 0.363 176.963 176.600 -0.000 0.000 1.103 30 K CA 0.178 56.462 56.287 -0.004 0.000 0.986 30 K CB 0.617 33.112 32.500 -0.009 0.000 0.952 30 K HN 0.333 nan 8.250 nan 0.000 0.541 31 S N 0.497 116.199 115.700 0.003 0.000 2.448 31 S HA 0.414 4.884 4.470 0.000 0.000 0.320 31 S C 0.798 175.375 174.600 -0.039 0.000 1.071 31 S CA -0.573 57.624 58.200 -0.006 0.000 1.113 31 S CB -0.464 62.739 63.200 0.004 0.000 0.972 31 S HN 0.242 nan 8.310 nan 0.000 0.465 32 F N 4.924 124.842 119.950 -0.053 0.000 2.591 32 F HA 0.083 4.610 4.527 0.000 0.000 0.291 32 F C 1.724 177.378 175.800 -0.243 0.000 1.184 32 F CA 1.254 59.163 58.000 -0.151 0.000 1.498 32 F CB -1.357 37.556 39.000 -0.146 0.000 1.122 32 F HN 0.954 nan 8.300 nan 0.000 0.624 33 R N -2.325 118.089 120.500 -0.144 0.000 2.470 33 R HA 0.055 4.395 4.340 0.000 0.000 0.147 33 R C 1.396 177.638 176.300 -0.096 0.000 0.919 33 R CA 0.182 56.200 56.100 -0.138 0.000 2.076 33 R CB -0.627 29.608 30.300 -0.108 0.000 1.612 33 R HN 0.226 nan 8.270 nan 0.000 0.505 34 K N 1.487 121.855 120.400 -0.053 0.000 2.155 34 K HA 0.132 4.452 4.320 0.000 0.000 0.203 34 K C 2.015 178.595 176.600 -0.033 0.000 1.052 34 K CA 1.292 57.562 56.287 -0.029 0.000 0.948 34 K CB -0.010 32.495 32.500 0.009 0.000 0.728 34 K HN 0.291 nan 8.250 nan 0.000 0.448 35 A N 2.196 125.002 122.820 -0.024 0.000 1.859 35 A HA -0.259 4.061 4.320 0.000 0.000 0.217 35 A C 2.283 179.805 177.584 -0.103 0.000 1.198 35 A CA 2.034 54.072 52.037 0.002 0.000 0.629 35 A CB -0.666 18.315 19.000 -0.033 0.000 0.830 35 A HN 0.322 nan 8.150 nan 0.000 0.446 36 R N -0.140 120.229 120.500 -0.219 0.000 2.096 36 R HA -0.224 4.116 4.340 0.000 0.000 0.240 36 R C 2.087 177.965 176.300 -0.704 0.000 1.139 36 R CA 2.106 57.935 56.100 -0.452 0.000 0.952 36 R CB -0.398 29.637 30.300 -0.441 0.000 0.854 36 R HN 0.713 nan 8.270 nan 0.000 0.436 37 E N -0.696 119.253 120.200 -0.418 0.000 2.058 37 E HA -0.165 4.185 4.350 0.000 0.000 0.194 37 E C 1.986 178.467 176.600 -0.199 0.000 0.997 37 E CA 2.014 58.253 56.400 -0.268 0.000 0.801 37 E CB -0.109 29.550 29.700 -0.068 0.000 0.746 37 E HN 0.418 nan 8.360 nan 0.000 0.450 38 T N 1.662 116.127 114.554 -0.149 0.000 2.720 38 T HA -0.152 4.198 4.350 0.000 0.000 0.268 38 T C 1.923 176.548 174.700 -0.125 0.000 1.037 38 T CA 0.863 62.875 62.100 -0.146 0.000 1.144 38 T CB -0.246 68.517 68.868 -0.174 0.000 0.864 38 T HN 0.099 nan 8.240 nan 0.000 0.444 39 L N -0.279 120.883 121.223 -0.102 0.000 2.079 39 L HA -0.102 4.238 4.340 0.000 0.000 0.210 39 L C 2.313 179.163 176.870 -0.033 0.000 1.081 39 L CA 1.547 56.358 54.840 -0.048 0.000 0.752 39 L CB -0.635 41.361 42.059 -0.105 0.000 0.896 39 L HN 0.326 nan 8.230 nan 0.000 0.433 40 F N -0.391 119.528 119.950 -0.051 0.000 2.113 40 F HA -0.228 4.299 4.527 0.000 0.000 0.297 40 F C 2.710 178.408 175.800 -0.169 0.000 1.103 40 F CA 0.515 58.460 58.000 -0.092 0.000 1.248 40 F CB -0.426 38.518 39.000 -0.093 0.000 0.999 40 F HN 0.059 nan 8.300 nan 0.000 0.475 41 A N 0.512 123.315 122.820 -0.027 0.000 1.892 41 A HA -0.242 4.078 4.320 0.000 0.000 0.218 41 A C 2.355 179.692 177.584 -0.412 0.000 1.188 41 A CA 2.121 53.955 52.037 -0.339 0.000 0.631 41 A CB -1.332 17.486 19.000 -0.303 0.000 0.822 41 A HN 0.361 nan 8.150 nan 0.000 0.447 42 A N -0.654 122.078 122.820 -0.147 0.000 1.877 42 A HA 0.114 4.434 4.320 0.000 0.000 0.216 42 A C 2.519 180.107 177.584 0.006 0.000 1.186 42 A CA 2.089 54.121 52.037 -0.008 0.000 0.620 42 A CB -1.600 17.450 19.000 0.084 0.000 0.822 42 A HN 0.890 nan 8.150 nan 0.000 0.443 43 G N 0.075 108.886 108.800 0.019 0.000 2.513 43 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 43 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 43 G C 1.412 176.324 174.900 0.020 0.000 1.160 43 G CA 1.476 46.604 45.100 0.045 0.000 0.767 43 G HN 0.555 nan 8.290 nan 0.000 0.571 44 N N -0.174 118.480 118.700 -0.077 0.000 2.135 44 N HA -0.034 4.706 4.740 0.000 0.000 0.186 44 N C 1.963 177.450 175.510 -0.038 0.000 1.027 44 N CA 0.904 53.903 53.050 -0.086 0.000 0.849 44 N CB -0.624 37.753 38.487 -0.183 0.000 1.002 44 N HN 0.588 nan 8.380 nan 0.000 0.425 45 Y N 1.058 121.269 120.300 -0.148 0.000 2.193 45 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 45 Y C 2.409 178.077 175.900 -0.387 0.000 1.166 45 Y CA 0.605 58.436 58.100 -0.448 0.000 1.181 45 Y CB -0.114 38.126 38.460 -0.367 0.000 0.976 45 Y HN 0.091 nan 8.280 nan 0.000 0.520 46 A N -0.129 122.731 122.820 0.066 0.000 1.858 46 A HA -0.266 4.054 4.320 0.000 0.000 0.216 46 A C 1.968 179.633 177.584 0.134 0.000 1.190 46 A CA 1.669 53.776 52.037 0.117 0.000 0.617 46 A CB -1.393 17.683 19.000 0.127 0.000 0.827 46 A HN 0.606 nan 8.150 nan 0.000 0.443 47 Y N 0.624 120.938 120.300 0.022 0.000 2.097 47 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 47 Y C 2.678 178.608 175.900 0.050 0.000 1.152 47 Y CA 1.723 59.843 58.100 0.032 0.000 1.136 47 Y CB -0.486 37.982 38.460 0.013 0.000 0.975 47 Y HN 0.317 nan 8.280 nan 0.000 0.498 48 A N -0.365 122.600 122.820 0.241 0.000 1.908 48 A HA -0.257 4.063 4.320 0.000 0.000 0.218 48 A C 1.770 179.483 177.584 0.216 0.000 1.181 48 A CA 2.232 54.384 52.037 0.192 0.000 0.627 48 A CB -0.987 18.110 19.000 0.162 0.000 0.818 48 A HN 0.677 nan 8.150 nan 0.000 0.445 49 H N -1.615 117.496 119.070 0.069 0.000 2.525 49 H HA 0.153 4.709 4.556 0.000 0.000 0.275 49 H C 1.976 177.304 175.328 0.001 0.000 0.984 49 H CA 0.797 56.862 56.048 0.029 0.000 1.264 49 H CB -0.162 29.628 29.762 0.047 0.000 1.432 49 H HN 0.469 nan 8.280 nan 0.000 0.549 50 R N 0.815 121.380 120.500 0.107 0.000 2.189 50 R HA -0.062 4.278 4.340 0.000 0.000 0.223 50 R C 1.431 177.715 176.300 -0.027 0.000 1.092 50 R CA 0.984 57.097 56.100 0.022 0.000 0.989 50 R CB 0.293 30.574 30.300 -0.032 0.000 0.876 50 R HN 0.248 nan 8.270 nan 0.000 0.457 51 K N -0.696 119.672 120.400 -0.052 0.000 2.168 51 K HA 0.067 4.387 4.320 0.000 0.000 0.201 51 K C 1.963 178.556 176.600 -0.011 0.000 1.049 51 K CA -0.098 56.152 56.287 -0.061 0.000 0.974 51 K CB 0.007 32.440 32.500 -0.111 0.000 0.792 51 K HN -0.006 nan 8.250 nan 0.000 0.463 52 R N 1.478 121.988 120.500 0.017 0.000 2.140 52 R HA -0.189 4.151 4.340 0.000 0.000 0.250 52 R C 2.253 178.531 176.300 -0.035 0.000 1.150 52 R CA 1.446 57.537 56.100 -0.015 0.000 0.966 52 R CB -0.434 29.843 30.300 -0.039 0.000 0.869 52 R HN 0.237 nan 8.270 nan 0.000 0.445 53 R N 1.156 121.657 120.500 0.002 0.000 2.096 53 R HA -0.154 4.186 4.340 0.000 0.000 0.235 53 R C 1.926 178.272 176.300 0.076 0.000 1.127 53 R CA 1.855 57.981 56.100 0.045 0.000 0.968 53 R CB -0.016 30.348 30.300 0.106 0.000 0.861 53 R HN 0.054 nan 8.270 nan 0.000 0.440 54 K N 0.013 120.436 120.400 0.038 0.000 2.147 54 K HA -0.136 4.184 4.320 0.000 0.000 0.205 54 K C 2.183 178.777 176.600 -0.010 0.000 1.049 54 K CA 1.834 58.141 56.287 0.033 0.000 0.936 54 K CB 0.031 32.547 32.500 0.026 0.000 0.722 54 K HN 0.340 nan 8.250 nan 0.000 0.446 55 R N 0.076 120.554 120.500 -0.037 0.000 2.112 55 R HA 0.048 4.388 4.340 0.000 0.000 0.216 55 R C 1.357 177.566 176.300 -0.151 0.000 1.080 55 R CA 1.274 57.330 56.100 -0.073 0.000 0.996 55 R CB -0.514 29.754 30.300 -0.055 0.000 0.902 55 R HN 0.078 nan 8.270 nan 0.000 0.449 56 D N 1.029 121.322 120.400 -0.177 0.000 2.127 56 D HA -0.181 4.459 4.640 0.000 0.000 0.190 56 D C 1.587 177.608 176.300 -0.466 0.000 1.000 56 D CA 1.875 55.687 54.000 -0.313 0.000 0.839 56 D CB -0.222 40.360 40.800 -0.364 0.000 0.955 56 D HN 0.119 nan 8.370 nan 0.000 0.446 57 F N 0.501 120.159 119.950 -0.487 0.000 2.146 57 F HA -0.048 4.479 4.527 0.000 0.000 0.298 57 F C 2.460 177.519 175.800 -1.236 0.000 1.096 57 F CA 0.939 58.374 58.000 -0.941 0.000 1.275 57 F CB -0.256 38.102 39.000 -1.070 0.000 1.008 57 F HN -0.183 nan 8.300 nan 0.000 0.480 58 R N 0.271 120.417 120.500 -0.590 0.000 2.196 58 R HA -0.281 4.059 4.340 0.000 0.000 0.244 58 R C 2.260 178.477 176.300 -0.137 0.000 1.121 58 R CA 2.384 58.385 56.100 -0.164 0.000 0.930 58 R CB -0.609 29.672 30.300 -0.030 0.000 0.890 58 R HN 0.272 nan 8.270 nan 0.000 0.435 59 R N 0.431 120.814 120.500 -0.196 0.000 2.081 59 R HA -0.100 4.240 4.340 0.000 0.000 0.235 59 R C 2.470 178.679 176.300 -0.151 0.000 1.131 59 R CA 1.345 57.351 56.100 -0.155 0.000 0.960 59 R CB -0.465 29.737 30.300 -0.164 0.000 0.856 59 R HN 0.262 nan 8.270 nan 0.000 0.436 60 L N -0.402 120.666 121.223 -0.259 0.000 1.956 60 L HA -0.258 4.082 4.340 0.000 0.000 0.216 60 L C 2.495 179.390 176.870 0.041 0.000 1.073 60 L CA 1.524 56.263 54.840 -0.169 0.000 0.762 60 L CB -0.911 40.990 42.059 -0.262 0.000 0.889 60 L HN 0.285 nan 8.230 nan 0.000 0.433 61 W N 0.662 122.001 121.300 0.065 0.000 2.289 61 W HA -0.261 4.399 4.660 0.000 0.000 0.331 61 W C 2.481 179.044 176.519 0.072 0.000 1.283 61 W CA 0.877 58.274 57.345 0.087 0.000 1.252 61 W CB -1.549 27.980 29.460 0.114 0.000 1.153 61 W HN 0.104 nan 8.180 nan 0.000 0.467 62 I N 0.108 120.831 120.570 0.256 0.000 2.074 62 I HA -0.374 3.796 4.170 0.000 0.000 0.238 62 I C 2.424 178.560 176.117 0.032 0.000 1.037 62 I CA 2.163 63.487 61.300 0.040 0.000 1.301 62 I CB -1.451 36.392 38.000 -0.262 0.000 1.016 62 I HN -0.243 nan 8.210 nan 0.000 0.400 63 V N 0.675 120.586 119.914 -0.005 0.000 2.324 63 V HA -0.319 3.801 4.120 0.000 0.000 0.250 63 V C 2.644 178.775 176.094 0.062 0.000 1.060 63 V CA 1.798 64.102 62.300 0.007 0.000 1.042 63 V CB -0.945 30.865 31.823 -0.023 0.000 0.650 63 V HN 0.351 nan 8.190 nan 0.000 0.450 64 R N 0.038 120.600 120.500 0.104 0.000 2.103 64 R HA -0.134 4.206 4.340 0.000 0.000 0.234 64 R C 2.229 178.585 176.300 0.094 0.000 1.132 64 R CA 2.078 58.238 56.100 0.100 0.000 0.925 64 R CB -1.045 29.355 30.300 0.166 0.000 0.842 64 R HN 0.463 nan 8.270 nan 0.000 0.430 65 I N 1.209 121.901 120.570 0.203 0.000 2.118 65 I HA -0.341 3.829 4.170 0.000 0.000 0.241 65 I C 2.294 178.620 176.117 0.347 0.000 1.070 65 I CA 1.802 63.294 61.300 0.319 0.000 1.327 65 I CB -0.530 37.791 38.000 0.537 0.000 1.034 65 I HN 0.250 nan 8.210 nan 0.000 0.405 66 N N 0.707 119.619 118.700 0.353 0.000 2.137 66 N HA -0.209 4.531 4.740 0.000 0.000 0.190 66 N C 1.714 177.324 175.510 0.167 0.000 1.017 66 N CA 1.627 54.863 53.050 0.310 0.000 0.859 66 N CB -0.045 38.563 38.487 0.202 0.000 1.002 66 N HN 0.401 nan 8.380 nan 0.000 0.428 67 A N -0.034 122.837 122.820 0.085 0.000 1.897 67 A HA 0.216 4.537 4.320 0.000 0.000 0.215 67 A C 2.190 179.750 177.584 -0.040 0.000 1.181 67 A CA 1.379 53.425 52.037 0.015 0.000 0.620 67 A CB -0.961 18.033 19.000 -0.010 0.000 0.821 67 A HN 0.396 nan 8.150 nan 0.000 0.443 68 A N -0.847 121.911 122.820 -0.104 0.000 2.209 68 A HA 0.006 4.326 4.320 0.000 0.000 0.212 68 A C 1.964 179.438 177.584 -0.182 0.000 1.158 68 A CA 1.473 53.339 52.037 -0.284 0.000 0.742 68 A CB -1.055 17.575 19.000 -0.617 0.000 0.790 68 A HN 1.211 nan 8.150 nan 0.000 0.472 69 C N -3.684 115.657 119.300 0.067 0.000 3.403 69 C HA 0.455 4.915 4.460 0.000 0.000 0.317 69 C C 2.024 177.043 174.990 0.048 0.000 1.346 69 C CA -0.131 58.980 59.018 0.155 0.000 1.743 69 C CB -0.810 27.057 27.740 0.211 0.000 2.308 69 C HN 0.499 nan 8.230 nan 0.000 0.675 70 R N 0.861 121.389 120.500 0.047 0.000 2.237 70 R HA -0.057 4.283 4.340 0.000 0.000 0.219 70 R C 2.376 178.667 176.300 -0.015 0.000 1.080 70 R CA 1.149 57.270 56.100 0.034 0.000 0.995 70 R CB -0.263 30.061 30.300 0.040 0.000 0.875 70 R HN 0.689 nan 8.270 nan 0.000 0.462 71 Q N -0.826 118.912 119.800 -0.103 0.000 2.167 71 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 71 Q C 0.342 176.270 176.000 -0.120 0.000 0.970 71 Q CA 1.360 57.058 55.803 -0.175 0.000 0.855 71 Q CB 0.244 28.777 28.738 -0.342 0.000 0.911 71 Q HN 0.583 nan 8.270 nan 0.000 0.438 72 H N -1.620 117.466 119.070 0.027 0.000 2.524 72 H HA 0.318 4.874 4.556 0.000 0.000 0.299 72 H C 0.003 175.324 175.328 -0.012 0.000 1.074 72 H CA -0.169 55.878 56.048 -0.001 0.000 1.115 72 H CB 0.624 30.372 29.762 -0.024 0.000 1.522 72 H HN 0.334 nan 8.280 nan 0.000 0.543 73 G N 2.099 110.949 108.800 0.083 0.000 2.392 73 G HA2 -0.151 3.809 3.960 0.000 0.000 0.290 73 G HA3 -0.151 3.809 3.960 0.000 0.000 0.290 73 G C -0.726 174.206 174.900 0.052 0.000 1.032 73 G CA 0.372 45.506 45.100 0.057 0.000 1.269 73 G HN 0.357 nan 8.290 nan 0.000 0.511 74 L N -2.905 118.353 121.223 0.059 0.000 2.921 74 L HA 0.553 4.893 4.340 0.000 0.000 0.261 74 L C -0.361 176.578 176.870 0.115 0.000 0.984 74 L CA -2.194 52.691 54.840 0.075 0.000 0.951 74 L CB -0.486 41.614 42.059 0.068 0.000 1.495 74 L HN 0.088 nan 8.230 nan 0.000 0.414 75 N N 0.597 119.375 118.700 0.130 0.000 2.237 75 N HA -0.076 4.664 4.740 0.000 0.000 0.245 75 N C 0.799 176.472 175.510 0.271 0.000 1.239 75 N CA 0.599 53.757 53.050 0.180 0.000 0.842 75 N CB 0.400 38.981 38.487 0.157 0.000 1.089 75 N HN 0.953 nan 8.380 nan 0.000 0.454 76 Y N 2.194 122.606 120.300 0.186 0.000 2.165 76 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 76 Y C 2.118 178.127 175.900 0.182 0.000 1.155 76 Y CA 2.266 60.506 58.100 0.234 0.000 1.164 76 Y CB -0.136 38.424 38.460 0.167 0.000 0.978 76 Y HN 0.605 nan 8.280 nan 0.000 0.513 77 S N -0.350 115.539 115.700 0.316 0.000 2.359 77 S HA -0.268 4.202 4.470 0.000 0.000 0.222 77 S C 1.875 176.530 174.600 0.092 0.000 1.038 77 S CA 2.019 60.332 58.200 0.187 0.000 1.051 77 S CB -1.265 62.037 63.200 0.170 0.000 0.944 77 S HN 0.581 nan 8.310 nan 0.000 0.433 78 T N 2.257 116.890 114.554 0.132 0.000 2.674 78 T HA -0.058 4.292 4.350 0.000 0.000 0.265 78 T C 1.342 176.148 174.700 0.177 0.000 1.039 78 T CA 1.364 63.554 62.100 0.149 0.000 1.150 78 T CB -0.757 68.193 68.868 0.137 0.000 0.864 78 T HN 0.447 nan 8.240 nan 0.000 0.427 79 F N 1.807 121.736 119.950 -0.034 0.000 2.027 79 F HA -0.253 4.274 4.527 0.000 0.000 0.297 79 F C 2.138 177.844 175.800 -0.156 0.000 1.129 79 F CA 1.104 59.048 58.000 -0.093 0.000 1.195 79 F CB -0.161 38.787 39.000 -0.088 0.000 0.960 79 F HN -0.002 nan 8.300 nan 0.000 0.485 80 I N 0.731 121.036 120.570 -0.441 0.000 2.145 80 I HA -0.365 3.805 4.170 0.000 0.000 0.244 80 I C 2.385 178.376 176.117 -0.210 0.000 1.075 80 I CA 2.157 63.133 61.300 -0.540 0.000 1.332 80 I CB -1.917 35.711 38.000 -0.620 0.000 1.033 80 I HN 0.383 nan 8.210 nan 0.000 0.410 81 H N 0.698 119.683 119.070 -0.142 0.000 2.387 81 H HA -0.078 4.478 4.556 0.000 0.000 0.299 81 H C 2.198 177.497 175.328 -0.049 0.000 1.090 81 H CA 1.836 57.842 56.048 -0.070 0.000 1.332 81 H CB -0.488 29.258 29.762 -0.026 0.000 1.386 81 H HN 0.272 nan 8.280 nan 0.000 0.516 82 G N 0.737 109.451 108.800 -0.143 0.000 2.453 82 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 82 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 82 G C 1.582 176.387 174.900 -0.159 0.000 1.201 82 G CA 0.862 45.868 45.100 -0.157 0.000 0.784 82 G HN 0.362 nan 8.290 nan 0.000 0.545 83 L N 1.266 122.414 121.223 -0.126 0.000 2.030 83 L HA -0.215 4.125 4.340 0.000 0.000 0.222 83 L C 2.732 179.507 176.870 -0.160 0.000 1.082 83 L CA 2.573 57.316 54.840 -0.163 0.000 0.785 83 L CB -0.880 40.989 42.059 -0.316 0.000 0.895 83 L HN 0.394 nan 8.230 nan 0.000 0.439 84 K N 0.721 121.014 120.400 -0.178 0.000 1.978 84 K HA -0.240 4.080 4.320 0.000 0.000 0.214 84 K C 1.741 178.249 176.600 -0.152 0.000 1.049 84 K CA 1.953 58.157 56.287 -0.139 0.000 0.939 84 K CB -0.547 31.895 32.500 -0.097 0.000 0.721 84 K HN 0.123 nan 8.250 nan 0.000 0.441 85 K N -0.603 119.645 120.400 -0.253 0.000 3.120 85 K HA 0.083 4.403 4.320 0.000 0.000 0.275 85 K C -0.051 176.460 176.600 -0.150 0.000 0.914 85 K CA 0.510 56.662 56.287 -0.224 0.000 1.125 85 K CB -0.332 31.939 32.500 -0.381 0.000 1.053 85 K HN 0.403 nan 8.250 nan 0.000 0.450 86 A N -0.967 121.784 122.820 -0.116 0.000 2.212 86 A HA 0.329 4.649 4.320 0.000 0.000 0.169 86 A C 1.022 178.566 177.584 -0.065 0.000 1.802 86 A CA 0.241 52.227 52.037 -0.083 0.000 1.344 86 A CB 0.403 19.354 19.000 -0.082 0.000 1.566 86 A HN 0.404 nan 8.150 nan 0.000 0.419 87 G N 0.492 109.250 108.800 -0.070 0.000 2.141 87 G HA2 -0.034 3.927 3.960 0.000 0.000 0.195 87 G HA3 -0.034 3.927 3.960 0.000 0.000 0.195 87 G C -0.051 174.818 174.900 -0.053 0.000 1.012 87 G CA 0.037 45.104 45.100 -0.055 0.000 0.696 87 G HN 1.355 nan 8.290 nan 0.000 0.508 88 I N -1.454 119.077 120.570 -0.065 0.000 2.204 88 I HA 0.607 4.777 4.170 0.000 0.000 0.291 88 I C 1.100 177.178 176.117 -0.064 0.000 1.153 88 I CA -1.531 59.731 61.300 -0.062 0.000 1.546 88 I CB 0.552 38.509 38.000 -0.071 0.000 1.490 88 I HN 0.055 nan 8.210 nan 0.000 0.697 89 E N 2.192 122.362 120.200 -0.049 0.000 2.352 89 E HA -0.148 4.202 4.350 0.000 0.000 0.203 89 E C 1.095 177.666 176.600 -0.047 0.000 1.024 89 E CA 0.800 57.174 56.400 -0.043 0.000 0.842 89 E CB 0.005 29.686 29.700 -0.032 0.000 0.753 89 E HN 0.663 nan 8.360 nan 0.000 0.508 90 V N -0.008 119.876 119.914 -0.049 0.000 4.045 90 V HA -0.152 3.968 4.120 0.000 0.000 0.265 90 V C 1.625 177.684 176.094 -0.059 0.000 0.889 90 V CA 0.355 62.627 62.300 -0.047 0.000 0.887 90 V CB -0.363 31.438 31.823 -0.037 0.000 1.193 90 V HN 0.303 nan 8.190 nan 0.000 0.406 91 D N 0.361 120.733 120.400 -0.047 0.000 4.333 91 D HA -0.350 4.290 4.640 0.000 0.000 0.358 91 D C 0.952 177.202 176.300 -0.083 0.000 0.472 91 D CA 2.722 56.694 54.000 -0.047 0.000 1.185 91 D CB -0.482 40.287 40.800 -0.052 0.000 0.581 91 D HN 1.172 nan 8.370 nan 0.000 0.288 92 R N -0.526 119.924 120.500 -0.084 0.000 1.238 92 R HA -0.245 4.095 4.340 0.000 0.000 0.414 92 R C 0.454 176.677 176.300 -0.129 0.000 1.344 92 R CA 1.312 57.360 56.100 -0.086 0.000 1.242 92 R CB -0.639 29.602 30.300 -0.100 0.000 3.546 92 R HN 0.334 nan 8.270 nan 0.000 0.491 93 K N 3.150 123.521 120.400 -0.049 0.000 2.107 93 K HA -0.236 4.084 4.320 0.000 0.000 0.211 93 K C 1.653 177.968 176.600 -0.474 0.000 1.049 93 K CA 2.204 58.492 56.287 0.002 0.000 0.927 93 K CB -0.479 32.217 32.500 0.326 0.000 0.714 93 K HN 0.649 nan 8.250 nan 0.000 0.452 94 N N 0.583 118.636 118.700 -1.078 0.000 2.132 94 N HA -0.186 4.554 4.740 0.000 0.000 0.191 94 N C 1.035 176.014 175.510 -0.885 0.000 1.015 94 N CA 1.375 53.286 53.050 -1.898 0.000 0.864 94 N CB -0.093 37.630 38.487 -1.274 0.000 1.006 94 N HN 0.234 nan 8.380 nan 0.000 0.430 95 L N -0.267 120.681 121.223 -0.457 0.000 2.607 95 L HA 0.309 4.649 4.340 0.000 0.000 0.228 95 L C 0.747 177.568 176.870 -0.082 0.000 1.123 95 L CA -0.087 54.616 54.840 -0.228 0.000 0.890 95 L CB 0.068 42.033 42.059 -0.155 0.000 1.103 95 L HN 0.042 nan 8.230 nan 0.000 0.468 96 A N 0.199 122.996 122.820 -0.037 0.000 3.033 96 A HA -0.011 4.309 4.320 0.000 0.000 0.250 96 A C 1.377 178.966 177.584 0.008 0.000 1.633 96 A CA 0.111 52.211 52.037 0.104 0.000 1.290 96 A CB -0.674 18.500 19.000 0.289 0.000 1.048 96 A HN 0.443 nan 8.150 nan 0.000 0.648 97 D N -0.002 120.374 120.400 -0.040 0.000 2.333 97 D HA -0.109 4.531 4.640 0.000 0.000 0.208 97 D C 1.423 177.725 176.300 0.003 0.000 0.984 97 D CA 0.204 54.196 54.000 -0.014 0.000 0.873 97 D CB -0.173 40.613 40.800 -0.023 0.000 0.935 97 D HN 0.495 nan 8.370 nan 0.000 0.521 98 L N 0.771 122.017 121.223 0.038 0.000 2.129 98 L HA -0.205 4.135 4.340 0.000 0.000 0.212 98 L C 2.774 179.687 176.870 0.072 0.000 1.087 98 L CA 1.407 56.303 54.840 0.093 0.000 0.757 98 L CB -0.509 41.658 42.059 0.181 0.000 0.896 98 L HN 0.095 nan 8.230 nan 0.000 0.434 99 A N -1.026 121.764 122.820 -0.049 0.000 2.024 99 A HA -0.127 4.193 4.320 0.000 0.000 0.220 99 A C 2.229 179.661 177.584 -0.253 0.000 1.164 99 A CA 1.793 53.555 52.037 -0.458 0.000 0.643 99 A CB -0.368 18.234 19.000 -0.662 0.000 0.806 99 A HN 0.256 nan 8.150 nan 0.000 0.451 100 V N -0.756 119.093 119.914 -0.108 0.000 2.502 100 V HA 0.051 4.171 4.120 0.000 0.000 0.234 100 V C 1.470 177.550 176.094 -0.023 0.000 1.072 100 V CA 0.598 62.861 62.300 -0.062 0.000 1.094 100 V CB -0.417 31.390 31.823 -0.027 0.000 0.761 100 V HN 0.486 nan 8.190 nan 0.000 0.489 101 R N 1.017 121.516 120.500 -0.003 0.000 2.896 101 R HA 0.092 4.432 4.340 0.000 0.000 0.283 101 R C 0.045 176.360 176.300 0.025 0.000 1.201 101 R CA -0.279 55.828 56.100 0.011 0.000 1.178 101 R CB -0.149 30.160 30.300 0.014 0.000 1.152 101 R HN 0.418 nan 8.270 nan 0.000 0.590 102 E N 1.228 121.447 120.200 0.033 0.000 0.885 102 E HA -0.169 4.181 4.350 0.000 0.000 0.251 102 E C -1.909 174.740 176.600 0.081 0.000 0.717 102 E CA 0.217 56.646 56.400 0.049 0.000 0.816 102 E CB -0.685 29.044 29.700 0.048 0.000 0.900 102 E HN 0.453 nan 8.360 nan 0.000 0.281 103 P HA -0.016 nan 4.420 nan 0.000 0.255 103 P C 0.776 178.184 177.300 0.180 0.000 1.248 103 P CA 0.356 63.539 63.100 0.138 0.000 0.807 103 P CB 0.560 32.310 31.700 0.083 0.000 1.150 104 Q N -0.084 119.783 119.800 0.111 0.000 2.049 104 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 104 Q C 2.251 178.298 176.000 0.078 0.000 0.971 104 Q CA 1.235 57.083 55.803 0.075 0.000 0.833 104 Q CB -1.575 27.187 28.738 0.039 0.000 0.896 104 Q HN 0.011 nan 8.270 nan 0.000 0.434 105 V N 0.646 120.614 119.914 0.090 0.000 2.282 105 V HA -0.283 3.837 4.120 0.000 0.000 0.249 105 V C 1.921 178.085 176.094 0.117 0.000 1.057 105 V CA 2.070 64.420 62.300 0.083 0.000 1.032 105 V CB -0.629 31.247 31.823 0.087 0.000 0.645 105 V HN 0.322 nan 8.190 nan 0.000 0.447 106 F N 1.048 121.027 119.950 0.047 0.000 2.186 106 F HA -0.036 4.491 4.527 0.000 0.000 0.299 106 F C 2.294 178.118 175.800 0.040 0.000 1.090 106 F CA 1.161 59.203 58.000 0.070 0.000 1.307 106 F CB -0.441 38.612 39.000 0.089 0.000 1.019 106 F HN 0.062 nan 8.300 nan 0.000 0.489 107 A N 0.244 123.173 122.820 0.183 0.000 1.883 107 A HA -0.209 4.111 4.320 0.000 0.000 0.217 107 A C 2.237 179.704 177.584 -0.195 0.000 1.186 107 A CA 1.882 53.868 52.037 -0.085 0.000 0.624 107 A CB -0.876 18.056 19.000 -0.113 0.000 0.822 107 A HN 0.444 nan 8.150 nan 0.000 0.444 108 E N -0.211 119.923 120.200 -0.110 0.000 2.000 108 E HA -0.209 4.141 4.350 0.000 0.000 0.199 108 E C 2.061 178.578 176.600 -0.139 0.000 1.011 108 E CA 1.350 57.687 56.400 -0.105 0.000 0.836 108 E CB -0.657 29.010 29.700 -0.055 0.000 0.778 108 E HN 0.591 nan 8.360 nan 0.000 0.462 109 L N 0.648 121.793 121.223 -0.129 0.000 2.149 109 L HA -0.335 4.005 4.340 0.000 0.000 0.223 109 L C 2.611 179.359 176.870 -0.204 0.000 1.089 109 L CA 1.376 56.137 54.840 -0.131 0.000 0.800 109 L CB -0.697 41.284 42.059 -0.131 0.000 0.897 109 L HN 0.062 nan 8.230 nan 0.000 0.443 110 V N -0.862 118.783 119.914 -0.448 0.000 2.237 110 V HA -0.249 3.871 4.120 0.000 0.000 0.245 110 V C 2.493 178.440 176.094 -0.246 0.000 1.046 110 V CA 1.874 63.862 62.300 -0.519 0.000 1.007 110 V CB -0.479 31.051 31.823 -0.488 0.000 0.638 110 V HN 0.424 nan 8.190 nan 0.000 0.445 111 E N 0.011 120.089 120.200 -0.202 0.000 2.070 111 E HA -0.218 4.132 4.350 0.000 0.000 0.197 111 E C 2.390 178.938 176.600 -0.087 0.000 1.004 111 E CA 1.021 57.342 56.400 -0.131 0.000 0.805 111 E CB -0.477 29.150 29.700 -0.123 0.000 0.744 111 E HN 0.358 nan 8.360 nan 0.000 0.451 112 R N 0.301 120.754 120.500 -0.079 0.000 2.113 112 R HA -0.154 4.186 4.340 0.000 0.000 0.244 112 R C 2.156 178.436 176.300 -0.033 0.000 1.142 112 R CA 1.541 57.611 56.100 -0.050 0.000 0.953 112 R CB -0.866 29.409 30.300 -0.041 0.000 0.860 112 R HN 0.229 nan 8.270 nan 0.000 0.438 113 A N 1.857 124.671 122.820 -0.011 0.000 1.898 113 A HA -0.129 4.191 4.320 0.000 0.000 0.214 113 A C 1.949 179.535 177.584 0.004 0.000 1.183 113 A CA 1.414 53.468 52.037 0.029 0.000 0.622 113 A CB -0.237 18.875 19.000 0.187 0.000 0.824 113 A HN 0.402 nan 8.150 nan 0.000 0.444 114 K N -0.141 120.250 120.400 -0.015 0.000 2.365 114 K HA 0.193 4.513 4.320 0.000 0.000 0.199 114 K C 1.895 178.485 176.600 -0.017 0.000 1.045 114 K CA 0.961 57.242 56.287 -0.010 0.000 0.962 114 K CB -0.348 32.140 32.500 -0.019 0.000 0.759 114 K HN 0.269 nan 8.250 nan 0.000 0.469 115 A N 2.526 125.329 122.820 -0.029 0.000 1.845 115 A HA -0.004 4.316 4.320 0.000 0.000 0.215 115 A C 2.513 180.081 177.584 -0.028 0.000 1.195 115 A CA 1.724 53.744 52.037 -0.029 0.000 0.616 115 A CB -0.924 18.055 19.000 -0.035 0.000 0.832 115 A HN 0.416 nan 8.150 nan 0.000 0.443 116 A N -1.970 120.828 122.820 -0.038 0.000 2.225 116 A HA -0.016 4.304 4.320 0.000 0.000 0.215 116 A C 1.076 178.632 177.584 -0.047 0.000 1.164 116 A CA 1.013 53.019 52.037 -0.051 0.000 0.710 116 A CB -0.141 18.812 19.000 -0.079 0.000 0.780 116 A HN 0.389 nan 8.150 nan 0.000 0.473 117 Q N 0.191 119.978 119.800 -0.023 0.000 2.788 117 Q HA 0.404 4.744 4.340 0.000 0.000 0.261 117 Q C 0.139 176.146 176.000 0.012 0.000 1.029 117 Q CA 0.095 55.904 55.803 0.009 0.000 0.848 117 Q CB 0.657 29.420 28.738 0.041 0.000 1.185 117 Q HN 0.435 nan 8.270 nan 0.000 0.482 118 G N 0.000 108.803 108.800 0.006 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 45.102 45.100 0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925