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 2wdl_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 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.077 121.577 120.500 -0.000 0.000 2.459 3 R HA 0.775 5.115 4.340 0.000 0.000 0.281 3 R C -0.607 175.692 176.300 -0.001 0.000 1.050 3 R CA -0.178 55.922 56.100 -0.000 0.000 1.055 3 R CB 0.902 31.202 30.300 0.000 0.000 1.045 3 R HN 0.601 nan 8.270 nan 0.000 0.495 4 A N 5.099 127.919 122.820 -0.001 0.000 2.815 4 A HA 0.240 4.560 4.320 0.000 0.000 0.318 4 A C -0.836 176.748 177.584 -0.001 0.000 1.186 4 A CA -0.950 51.086 52.037 -0.001 0.000 0.754 4 A CB 0.145 19.144 19.000 -0.002 0.000 1.151 4 A HN 0.844 nan 8.150 nan 0.000 0.452 5 K N 0.709 121.109 120.400 -0.000 0.000 2.380 5 K HA 0.289 4.609 4.320 0.000 0.000 0.267 5 K C 0.719 177.319 176.600 0.000 0.000 0.990 5 K CA 0.240 56.528 56.287 0.001 0.000 0.946 5 K CB 0.221 32.722 32.500 0.002 0.000 0.937 5 K HN 0.214 nan 8.250 nan 0.000 0.491 6 T N 1.291 115.846 114.554 0.001 0.000 2.544 6 T HA -0.155 4.195 4.350 0.000 0.000 0.264 6 T C 1.230 175.929 174.700 -0.000 0.000 1.096 6 T CA 1.929 64.029 62.100 -0.000 0.000 1.181 6 T CB -0.966 67.904 68.868 0.003 0.000 0.864 6 T HN 1.017 nan 8.240 nan 0.000 0.415 7 G N 0.135 108.937 108.800 0.003 0.000 2.509 7 G HA2 -0.329 3.631 3.960 0.000 0.000 0.259 7 G HA3 -0.329 3.631 3.960 0.000 0.000 0.259 7 G C 0.948 175.850 174.900 0.005 0.000 1.169 7 G CA 0.386 45.488 45.100 0.003 0.000 0.953 7 G HN 0.582 nan 8.290 nan 0.000 0.563 8 V N 1.326 121.241 119.914 0.002 0.000 2.255 8 V HA -0.200 3.920 4.120 0.000 0.000 0.247 8 V C 3.111 179.205 176.094 -0.001 0.000 1.051 8 V CA 3.155 65.456 62.300 0.002 0.000 1.018 8 V CB -1.570 30.253 31.823 -0.000 0.000 0.641 8 V HN 1.261 nan 8.190 nan 0.000 0.445 9 V N 0.435 120.345 119.914 -0.008 0.000 2.256 9 V HA -0.488 3.632 4.120 0.000 0.000 0.256 9 V C 2.491 178.566 176.094 -0.033 0.000 1.060 9 V CA 3.114 65.402 62.300 -0.020 0.000 1.081 9 V CB -1.203 30.607 31.823 -0.022 0.000 0.709 9 V HN 0.515 nan 8.190 nan 0.000 0.471 10 R N -0.052 120.429 120.500 -0.032 0.000 2.094 10 R HA -0.239 4.101 4.340 0.000 0.000 0.239 10 R C 2.644 178.937 176.300 -0.011 0.000 1.137 10 R CA 2.285 58.349 56.100 -0.059 0.000 0.943 10 R CB -0.381 29.913 30.300 -0.011 0.000 0.850 10 R HN 0.592 nan 8.270 nan 0.000 0.433 11 R N 0.423 120.956 120.500 0.056 0.000 2.103 11 R HA -0.168 4.172 4.340 0.000 0.000 0.242 11 R C 2.250 178.591 176.300 0.069 0.000 1.142 11 R CA 1.811 57.969 56.100 0.097 0.000 0.960 11 R CB -0.130 30.204 30.300 0.057 0.000 0.858 11 R HN 0.267 nan 8.270 nan 0.000 0.439 12 R N 0.206 120.717 120.500 0.019 0.000 2.073 12 R HA -0.096 4.244 4.340 0.000 0.000 0.234 12 R C 2.165 178.461 176.300 -0.007 0.000 1.134 12 R CA 1.474 57.578 56.100 0.006 0.000 0.952 12 R CB -0.209 30.087 30.300 -0.007 0.000 0.850 12 R HN 0.097 nan 8.270 nan 0.000 0.433 13 K N 0.187 120.554 120.400 -0.056 0.000 2.152 13 K HA -0.136 4.184 4.320 0.000 0.000 0.206 13 K C 1.829 178.392 176.600 -0.061 0.000 1.048 13 K CA 1.533 57.765 56.287 -0.093 0.000 0.933 13 K CB -0.621 31.773 32.500 -0.176 0.000 0.721 13 K HN 0.519 nan 8.250 nan 0.000 0.447 14 H N 0.936 119.995 119.070 -0.018 0.000 2.284 14 H HA -0.018 4.538 4.556 0.000 0.000 0.304 14 H C 2.116 177.429 175.328 -0.026 0.000 1.069 14 H CA 1.297 57.332 56.048 -0.022 0.000 1.327 14 H CB 0.150 29.901 29.762 -0.018 0.000 1.387 14 H HN 0.057 nan 8.280 nan 0.000 0.498 15 K N 2.084 122.554 120.400 0.118 0.000 2.211 15 K HA -0.203 4.117 4.320 0.000 0.000 0.204 15 K C 1.828 178.442 176.600 0.024 0.000 1.047 15 K CA 1.430 57.743 56.287 0.045 0.000 0.935 15 K CB -0.206 32.309 32.500 0.025 0.000 0.728 15 K HN 0.258 nan 8.250 nan 0.000 0.452 16 K N 0.681 121.097 120.400 0.025 0.000 2.032 16 K HA -0.133 4.187 4.320 0.000 0.000 0.209 16 K C 2.054 178.654 176.600 0.000 0.000 1.048 16 K CA 1.404 57.694 56.287 0.005 0.000 0.927 16 K CB -0.004 32.495 32.500 -0.002 0.000 0.712 16 K HN 0.124 nan 8.250 nan 0.000 0.441 17 I N 1.601 122.178 120.570 0.012 0.000 2.333 17 I HA -0.185 3.985 4.170 0.000 0.000 0.246 17 I C 2.429 178.541 176.117 -0.009 0.000 1.106 17 I CA 0.846 62.145 61.300 -0.002 0.000 1.411 17 I CB -1.052 36.949 38.000 0.001 0.000 1.082 17 I HN 0.192 nan 8.210 nan 0.000 0.420 18 L N 0.650 121.873 121.223 -0.000 0.000 2.079 18 L HA -0.251 4.089 4.340 0.000 0.000 0.210 18 L C 2.630 179.468 176.870 -0.054 0.000 1.081 18 L CA 1.443 56.269 54.840 -0.023 0.000 0.752 18 L CB -0.573 41.473 42.059 -0.022 0.000 0.896 18 L HN 0.268 nan 8.230 nan 0.000 0.433 19 K N 0.190 120.565 120.400 -0.043 0.000 2.103 19 K HA -0.202 4.118 4.320 0.000 0.000 0.207 19 K C 2.069 178.617 176.600 -0.086 0.000 1.048 19 K CA 1.178 57.431 56.287 -0.057 0.000 0.930 19 K CB 0.026 32.504 32.500 -0.037 0.000 0.716 19 K HN 0.234 nan 8.250 nan 0.000 0.444 20 L N 0.632 121.812 121.223 -0.072 0.000 2.275 20 L HA -0.088 4.252 4.340 0.000 0.000 0.215 20 L C 2.271 179.020 176.870 -0.201 0.000 1.119 20 L CA 1.548 56.339 54.840 -0.082 0.000 0.790 20 L CB -0.910 41.135 42.059 -0.024 0.000 0.919 20 L HN 0.276 nan 8.230 nan 0.000 0.443 21 A N -1.382 121.292 122.820 -0.243 0.000 2.178 21 A HA -0.021 4.299 4.320 0.000 0.000 0.211 21 A C 0.944 178.119 177.584 -0.682 0.000 1.157 21 A CA -0.077 51.621 52.037 -0.564 0.000 0.780 21 A CB -0.052 18.901 19.000 -0.078 0.000 0.828 21 A HN 0.084 nan 8.150 nan 0.000 0.476 22 K N 0.360 120.544 120.400 -0.359 0.000 2.477 22 K HA 0.119 4.439 4.320 0.000 0.000 0.275 22 K C 1.136 177.546 176.600 -0.317 0.000 1.054 22 K CA 1.176 57.312 56.287 -0.252 0.000 1.135 22 K CB -0.231 32.175 32.500 -0.157 0.000 0.854 22 K HN 0.782 nan 8.250 nan 0.000 0.484 23 G N 2.878 111.554 108.800 -0.206 0.000 2.352 23 G HA2 -0.232 3.728 3.960 0.000 0.000 0.204 23 G HA3 -0.232 3.728 3.960 0.000 0.000 0.204 23 G C 0.082 175.019 174.900 0.061 0.000 1.004 23 G CA -0.478 44.562 45.100 -0.101 0.000 0.648 23 G HN 0.555 nan 8.290 nan 0.000 0.491 24 Y N 0.181 120.510 120.300 0.047 0.000 2.426 24 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 24 Y C 1.162 177.138 175.900 0.127 0.000 1.256 24 Y CA -0.805 57.350 58.100 0.092 0.000 1.451 24 Y CB 0.506 39.007 38.460 0.067 0.000 1.342 24 Y HN 0.274 nan 8.280 nan 0.000 0.600 25 W N 2.692 124.095 121.300 0.172 0.000 2.190 25 W HA 0.249 4.909 4.660 -0.000 0.000 0.330 25 W C 0.681 177.239 176.519 0.064 0.000 1.299 25 W CA 0.578 57.973 57.345 0.085 0.000 1.215 25 W CB 0.231 29.721 29.460 0.051 0.000 1.147 25 W HN 0.890 nan 8.180 nan 0.000 0.563 26 G N 4.736 113.212 108.800 -0.540 0.000 2.700 26 G HA2 -0.409 3.551 3.960 0.000 0.000 0.350 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.350 26 G C 1.047 175.919 174.900 -0.047 0.000 1.250 26 G CA 1.265 46.158 45.100 -0.346 0.000 0.978 26 G HN 0.693 nan 8.290 nan 0.000 0.551 27 L N 0.621 121.874 121.223 0.051 0.000 2.191 27 L HA -0.022 4.318 4.340 0.000 0.000 0.212 27 L C 3.145 180.061 176.870 0.076 0.000 1.103 27 L CA 1.716 56.586 54.840 0.050 0.000 0.769 27 L CB -0.343 41.749 42.059 0.054 0.000 0.908 27 L HN 0.484 nan 8.230 nan 0.000 0.438 28 R N -0.522 120.059 120.500 0.134 0.000 2.316 28 R HA -0.134 4.206 4.340 0.000 0.000 0.232 28 R C 1.772 178.204 176.300 0.220 0.000 1.137 28 R CA 1.375 57.566 56.100 0.151 0.000 1.012 28 R CB -0.151 30.239 30.300 0.151 0.000 0.859 28 R HN 0.428 nan 8.270 nan 0.000 0.474 29 S N -1.715 114.074 115.700 0.147 0.000 2.733 29 S HA 0.236 4.706 4.470 0.000 0.000 0.247 29 S C 1.054 175.657 174.600 0.005 0.000 1.043 29 S CA -0.638 57.610 58.200 0.080 0.000 1.066 29 S CB 0.583 63.806 63.200 0.038 0.000 1.045 29 S HN -0.026 nan 8.310 nan 0.000 0.586 30 K N 1.812 122.213 120.400 0.002 0.000 2.306 30 K HA 0.292 4.612 4.320 0.000 0.000 0.200 30 K C 0.838 177.416 176.600 -0.036 0.000 1.083 30 K CA 0.447 56.718 56.287 -0.028 0.000 0.959 30 K CB -0.482 31.997 32.500 -0.035 0.000 0.994 30 K HN 0.367 nan 8.250 nan 0.000 0.492 31 S N 1.022 116.708 115.700 -0.024 0.000 2.455 31 S HA 0.256 4.726 4.470 0.000 0.000 0.278 31 S C 0.980 175.543 174.600 -0.062 0.000 1.216 31 S CA -0.412 57.761 58.200 -0.045 0.000 1.055 31 S CB -0.595 62.591 63.200 -0.023 0.000 0.939 31 S HN 0.252 nan 8.310 nan 0.000 0.494 32 F N 4.834 124.703 119.950 -0.134 0.000 2.717 32 F HA 0.197 4.724 4.527 0.000 0.000 0.296 32 F C 1.510 177.264 175.800 -0.076 0.000 1.268 32 F CA 0.580 58.474 58.000 -0.177 0.000 1.466 32 F CB -1.376 37.274 39.000 -0.584 0.000 1.120 32 F HN 0.997 nan 8.300 nan 0.000 0.596 33 R N -1.923 118.548 120.500 -0.049 0.000 2.442 33 R HA 0.231 4.571 4.340 0.000 0.000 0.312 33 R C 0.103 176.393 176.300 -0.017 0.000 0.869 33 R CA -0.218 55.872 56.100 -0.017 0.000 1.043 33 R CB -0.560 29.747 30.300 0.012 0.000 1.433 33 R HN 0.147 nan 8.270 nan 0.000 0.634 34 K N -0.289 120.100 120.400 -0.018 0.000 2.603 34 K HA 0.313 4.633 4.320 0.000 0.000 0.205 34 K C 1.410 178.005 176.600 -0.008 0.000 1.500 34 K CA 0.883 57.169 56.287 -0.002 0.000 1.059 34 K CB 1.142 33.654 32.500 0.019 0.000 1.416 34 K HN 0.160 nan 8.250 nan 0.000 0.562 35 A N 1.685 124.509 122.820 0.006 0.000 1.968 35 A HA -0.087 4.233 4.320 0.000 0.000 0.217 35 A C 2.181 179.723 177.584 -0.069 0.000 1.169 35 A CA 1.206 53.273 52.037 0.050 0.000 0.638 35 A CB -0.264 18.770 19.000 0.057 0.000 0.812 35 A HN 0.168 nan 8.150 nan 0.000 0.446 36 R N -0.040 120.369 120.500 -0.152 0.000 2.075 36 R HA -0.151 4.189 4.340 0.000 0.000 0.230 36 R C 2.074 178.032 176.300 -0.570 0.000 1.140 36 R CA 1.782 57.639 56.100 -0.405 0.000 0.928 36 R CB -0.388 29.706 30.300 -0.344 0.000 0.834 36 R HN 0.638 nan 8.270 nan 0.000 0.429 37 E N -0.709 119.346 120.200 -0.242 0.000 2.086 37 E HA -0.228 4.122 4.350 0.000 0.000 0.200 37 E C 1.941 178.516 176.600 -0.042 0.000 1.012 37 E CA 2.167 58.560 56.400 -0.012 0.000 0.812 37 E CB -0.138 29.587 29.700 0.041 0.000 0.743 37 E HN 0.421 nan 8.360 nan 0.000 0.453 38 T N 1.214 115.699 114.554 -0.114 0.000 2.737 38 T HA -0.082 4.268 4.350 0.000 0.000 0.265 38 T C 1.930 176.508 174.700 -0.202 0.000 1.038 38 T CA 0.616 62.602 62.100 -0.191 0.000 1.144 38 T CB -0.185 68.504 68.868 -0.299 0.000 0.866 38 T HN 0.086 nan 8.240 nan 0.000 0.434 39 L N -0.078 121.062 121.223 -0.140 0.000 2.187 39 L HA -0.088 4.252 4.340 0.000 0.000 0.213 39 L C 2.115 178.963 176.870 -0.036 0.000 1.100 39 L CA 1.240 56.044 54.840 -0.060 0.000 0.765 39 L CB -0.498 41.528 42.059 -0.054 0.000 0.904 39 L HN 0.325 nan 8.230 nan 0.000 0.437 40 F N -0.429 119.478 119.950 -0.072 0.000 1.997 40 F HA -0.319 4.208 4.527 -0.000 0.000 0.296 40 F C 2.670 178.374 175.800 -0.160 0.000 1.160 40 F CA 0.805 58.753 58.000 -0.087 0.000 1.176 40 F CB -0.483 38.473 39.000 -0.074 0.000 0.964 40 F HN 0.058 nan 8.300 nan 0.000 0.484 41 A N 0.083 122.896 122.820 -0.013 0.000 1.986 41 A HA -0.224 4.096 4.320 0.000 0.000 0.220 41 A C 2.183 179.398 177.584 -0.616 0.000 1.171 41 A CA 1.833 53.665 52.037 -0.341 0.000 0.640 41 A CB -1.240 17.507 19.000 -0.422 0.000 0.811 41 A HN 0.439 nan 8.150 nan 0.000 0.451 42 A N -0.708 121.892 122.820 -0.367 0.000 1.930 42 A HA 0.187 4.507 4.320 0.000 0.000 0.217 42 A C 2.368 179.922 177.584 -0.050 0.000 1.175 42 A CA 1.741 53.636 52.037 -0.237 0.000 0.627 42 A CB -1.187 17.749 19.000 -0.107 0.000 0.815 42 A HN 0.705 nan 8.150 nan 0.000 0.443 43 G N -0.420 108.378 108.800 -0.002 0.000 2.408 43 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 43 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 43 G C 1.471 176.421 174.900 0.083 0.000 1.150 43 G CA 0.850 45.989 45.100 0.065 0.000 0.776 43 G HN 0.501 nan 8.290 nan 0.000 0.542 44 N N -0.419 118.310 118.700 0.048 0.000 2.331 44 N HA -0.016 4.724 4.740 0.000 0.000 0.180 44 N C 1.770 177.388 175.510 0.180 0.000 1.019 44 N CA 0.472 53.592 53.050 0.117 0.000 0.881 44 N CB -0.145 38.387 38.487 0.075 0.000 0.972 44 N HN 0.546 nan 8.380 nan 0.000 0.435 45 Y N 1.199 121.432 120.300 -0.112 0.000 2.109 45 Y HA -0.198 4.352 4.550 0.000 0.000 0.285 45 Y C 2.623 178.304 175.900 -0.364 0.000 1.131 45 Y CA 0.604 58.474 58.100 -0.384 0.000 1.121 45 Y CB -0.204 38.123 38.460 -0.221 0.000 0.987 45 Y HN 0.046 nan 8.280 nan 0.000 0.495 46 A N 0.382 123.285 122.820 0.139 0.000 1.896 46 A HA -0.354 3.966 4.320 0.000 0.000 0.220 46 A C 1.990 179.673 177.584 0.166 0.000 1.206 46 A CA 2.380 54.519 52.037 0.170 0.000 0.647 46 A CB -1.638 17.461 19.000 0.165 0.000 0.828 46 A HN 0.662 nan 8.150 nan 0.000 0.455 47 Y N 0.459 120.775 120.300 0.027 0.000 2.114 47 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 47 Y C 2.729 178.633 175.900 0.007 0.000 1.143 47 Y CA 1.418 59.531 58.100 0.022 0.000 1.135 47 Y CB -0.967 37.502 38.460 0.016 0.000 0.980 47 Y HN 0.313 nan 8.280 nan 0.000 0.499 48 A N -0.431 122.262 122.820 -0.212 0.000 1.978 48 A HA -0.215 4.105 4.320 0.000 0.000 0.220 48 A C 1.924 179.413 177.584 -0.159 0.000 1.170 48 A CA 1.994 53.834 52.037 -0.328 0.000 0.636 48 A CB -0.942 17.921 19.000 -0.230 0.000 0.810 48 A HN 0.681 nan 8.150 nan 0.000 0.448 49 H N -0.681 118.330 119.070 -0.097 0.000 2.343 49 H HA 0.064 4.620 4.556 -0.000 0.000 0.303 49 H C 2.208 177.485 175.328 -0.084 0.000 1.068 49 H CA 1.278 57.271 56.048 -0.091 0.000 1.359 49 H CB -0.386 29.347 29.762 -0.049 0.000 1.402 49 H HN 0.467 nan 8.280 nan 0.000 0.515 50 R N 0.839 121.391 120.500 0.088 0.000 2.117 50 R HA -0.133 4.207 4.340 0.000 0.000 0.243 50 R C 2.161 178.460 176.300 -0.000 0.000 1.143 50 R CA 1.165 57.297 56.100 0.053 0.000 0.968 50 R CB 0.118 30.470 30.300 0.088 0.000 0.863 50 R HN 0.214 nan 8.270 nan 0.000 0.444 51 K N 0.213 120.569 120.400 -0.072 0.000 2.026 51 K HA -0.126 4.194 4.320 0.000 0.000 0.208 51 K C 2.030 178.590 176.600 -0.066 0.000 1.048 51 K CA 1.046 57.275 56.287 -0.098 0.000 0.929 51 K CB -0.260 32.114 32.500 -0.209 0.000 0.713 51 K HN 0.172 nan 8.250 nan 0.000 0.439 52 R N 0.852 121.315 120.500 -0.063 0.000 2.091 52 R HA -0.125 4.215 4.340 0.000 0.000 0.238 52 R C 2.408 178.631 176.300 -0.129 0.000 1.136 52 R CA 1.168 57.216 56.100 -0.087 0.000 0.959 52 R CB -0.388 29.864 30.300 -0.080 0.000 0.856 52 R HN 0.239 nan 8.270 nan 0.000 0.437 53 R N 1.098 121.528 120.500 -0.117 0.000 2.096 53 R HA -0.158 4.182 4.340 0.000 0.000 0.240 53 R C 2.010 178.260 176.300 -0.082 0.000 1.139 53 R CA 1.780 57.786 56.100 -0.157 0.000 0.952 53 R CB 0.003 30.267 30.300 -0.060 0.000 0.854 53 R HN 0.017 nan 8.270 nan 0.000 0.436 54 K N 0.462 120.860 120.400 -0.003 0.000 2.160 54 K HA -0.210 4.110 4.320 0.000 0.000 0.206 54 K C 1.895 178.490 176.600 -0.008 0.000 1.047 54 K CA 2.019 58.335 56.287 0.050 0.000 0.930 54 K CB -0.257 32.273 32.500 0.050 0.000 0.720 54 K HN 0.522 nan 8.250 nan 0.000 0.450 55 R N -0.204 120.253 120.500 -0.072 0.000 2.437 55 R HA 0.185 4.525 4.340 0.000 0.000 0.257 55 R C 1.009 177.200 176.300 -0.181 0.000 0.927 55 R CA 0.078 56.116 56.100 -0.102 0.000 1.078 55 R CB 0.236 30.495 30.300 -0.069 0.000 1.161 55 R HN -0.110 nan 8.270 nan 0.000 0.529 56 D N 0.369 120.618 120.400 -0.252 0.000 2.289 56 D HA 0.034 4.674 4.640 0.000 0.000 0.207 56 D C 0.916 176.961 176.300 -0.426 0.000 0.966 56 D CA 0.836 54.630 54.000 -0.343 0.000 0.868 56 D CB 0.146 40.688 40.800 -0.430 0.000 0.943 56 D HN 0.271 nan 8.370 nan 0.000 0.514 57 F N 0.577 120.234 119.950 -0.488 0.000 2.446 57 F HA 0.122 4.649 4.527 0.000 0.000 0.292 57 F C 2.484 177.498 175.800 -1.310 0.000 1.096 57 F CA -0.146 57.299 58.000 -0.925 0.000 1.438 57 F CB 0.342 38.757 39.000 -0.976 0.000 1.107 57 F HN -0.283 nan 8.300 nan 0.000 0.546 58 R N 0.421 120.563 120.500 -0.597 0.000 2.119 58 R HA -0.221 4.119 4.340 0.000 0.000 0.246 58 R C 2.141 178.314 176.300 -0.211 0.000 1.146 58 R CA 1.646 57.592 56.100 -0.257 0.000 0.962 58 R CB -0.377 29.893 30.300 -0.050 0.000 0.863 58 R HN 0.311 nan 8.270 nan 0.000 0.442 59 R N 0.232 120.578 120.500 -0.256 0.000 2.062 59 R HA -0.025 4.315 4.340 0.000 0.000 0.229 59 R C 2.395 178.588 176.300 -0.179 0.000 1.128 59 R CA 0.760 56.747 56.100 -0.187 0.000 0.960 59 R CB -0.492 29.706 30.300 -0.171 0.000 0.855 59 R HN 0.204 nan 8.270 nan 0.000 0.432 60 L N 0.558 121.633 121.223 -0.247 0.000 2.043 60 L HA -0.232 4.108 4.340 0.000 0.000 0.212 60 L C 1.784 178.649 176.870 -0.008 0.000 1.075 60 L CA 1.931 56.692 54.840 -0.132 0.000 0.752 60 L CB -0.582 41.439 42.059 -0.063 0.000 0.891 60 L HN 0.351 nan 8.230 nan 0.000 0.432 61 W N 0.101 121.417 121.300 0.027 0.000 2.380 61 W HA -0.200 4.460 4.660 0.000 0.000 0.317 61 W C 2.563 179.052 176.519 -0.049 0.000 1.196 61 W CA 0.112 57.453 57.345 -0.006 0.000 1.307 61 W CB -1.303 28.158 29.460 0.002 0.000 1.157 61 W HN 0.077 nan 8.180 nan 0.000 0.483 62 I N 0.717 121.356 120.570 0.114 0.000 2.091 62 I HA -0.316 3.854 4.170 0.000 0.000 0.240 62 I C 2.246 178.247 176.117 -0.195 0.000 1.046 62 I CA 1.663 62.832 61.300 -0.219 0.000 1.306 62 I CB -1.933 35.831 38.000 -0.392 0.000 1.018 62 I HN -0.142 nan 8.210 nan 0.000 0.404 63 V N 0.427 120.276 119.914 -0.108 0.000 2.287 63 V HA -0.269 3.851 4.120 0.000 0.000 0.248 63 V C 2.671 178.767 176.094 0.003 0.000 1.053 63 V CA 1.901 64.165 62.300 -0.061 0.000 1.027 63 V CB -0.926 30.869 31.823 -0.047 0.000 0.646 63 V HN 0.254 nan 8.190 nan 0.000 0.447 64 R N 0.018 120.544 120.500 0.043 0.000 2.091 64 R HA -0.076 4.264 4.340 0.000 0.000 0.238 64 R C 2.075 178.403 176.300 0.047 0.000 1.136 64 R CA 1.702 57.831 56.100 0.049 0.000 0.959 64 R CB -0.629 29.727 30.300 0.094 0.000 0.856 64 R HN 0.552 nan 8.270 nan 0.000 0.437 65 I N -0.057 120.583 120.570 0.117 0.000 2.072 65 I HA -0.291 3.879 4.170 0.000 0.000 0.235 65 I C 1.977 178.272 176.117 0.296 0.000 1.058 65 I CA 1.701 63.148 61.300 0.246 0.000 1.320 65 I CB -0.581 37.639 38.000 0.367 0.000 1.047 65 I HN 0.226 nan 8.210 nan 0.000 0.397 66 N N 0.945 119.799 118.700 0.257 0.000 2.322 66 N HA -0.200 4.540 4.740 0.000 0.000 0.189 66 N C 1.457 177.064 175.510 0.163 0.000 1.012 66 N CA 1.510 54.717 53.050 0.262 0.000 0.880 66 N CB 0.047 38.593 38.487 0.099 0.000 0.967 66 N HN 0.433 nan 8.380 nan 0.000 0.439 67 A N 0.138 123.014 122.820 0.094 0.000 1.843 67 A HA 0.321 4.641 4.320 0.000 0.000 0.213 67 A C 2.365 179.965 177.584 0.026 0.000 1.239 67 A CA 1.267 53.331 52.037 0.046 0.000 0.606 67 A CB -1.380 17.627 19.000 0.013 0.000 0.903 67 A HN 0.357 nan 8.150 nan 0.000 0.455 68 A N -0.095 122.701 122.820 -0.039 0.000 1.917 68 A HA -0.269 4.051 4.320 0.000 0.000 0.219 68 A C 2.378 179.900 177.584 -0.105 0.000 1.182 68 A CA 2.312 54.249 52.037 -0.167 0.000 0.633 68 A CB -1.627 17.093 19.000 -0.468 0.000 0.819 68 A HN 1.293 nan 8.150 nan 0.000 0.448 69 C N -1.806 117.572 119.300 0.130 0.000 2.481 69 C HA 0.269 4.729 4.460 0.000 0.000 0.275 69 C C 2.396 177.436 174.990 0.082 0.000 1.419 69 C CA 0.630 59.756 59.018 0.181 0.000 1.773 69 C CB -1.416 26.587 27.740 0.440 0.000 1.862 69 C HN 0.588 nan 8.230 nan 0.000 0.530 70 R N 0.899 121.470 120.500 0.118 0.000 2.307 70 R HA -0.012 4.328 4.340 0.000 0.000 0.199 70 R C 2.325 178.680 176.300 0.091 0.000 1.000 70 R CA 0.521 56.685 56.100 0.107 0.000 1.023 70 R CB -0.397 29.967 30.300 0.107 0.000 0.908 70 R HN 0.738 nan 8.270 nan 0.000 0.473 71 Q N -0.628 119.223 119.800 0.085 0.000 2.432 71 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 71 Q C 0.080 176.254 176.000 0.290 0.000 0.945 71 Q CA 0.827 56.712 55.803 0.136 0.000 0.924 71 Q CB 0.335 29.135 28.738 0.103 0.000 1.016 71 Q HN 0.611 nan 8.270 nan 0.000 0.503 72 H N -1.790 117.299 119.070 0.032 0.000 2.472 72 H HA 0.227 4.783 4.556 0.000 0.000 0.287 72 H C 0.769 176.091 175.328 -0.011 0.000 1.112 72 H CA -0.110 55.940 56.048 0.004 0.000 1.021 72 H CB 0.991 30.743 29.762 -0.018 0.000 1.635 72 H HN 0.473 nan 8.280 nan 0.000 0.559 73 G N 1.498 110.369 108.800 0.119 0.000 2.550 73 G HA2 -0.340 3.620 3.960 0.000 0.000 0.233 73 G HA3 -0.340 3.620 3.960 0.000 0.000 0.233 73 G C 0.390 175.325 174.900 0.059 0.000 1.170 73 G CA 0.494 45.635 45.100 0.068 0.000 0.693 73 G HN 0.308 nan 8.290 nan 0.000 0.512 74 L N 1.175 122.426 121.223 0.047 0.000 2.421 74 L HA 0.832 5.172 4.340 0.000 0.000 0.263 74 L C 0.026 176.947 176.870 0.085 0.000 1.122 74 L CA -1.148 53.717 54.840 0.041 0.000 0.804 74 L CB 0.243 42.294 42.059 -0.013 0.000 1.150 74 L HN 0.584 nan 8.230 nan 0.000 0.457 75 N N -0.109 118.663 118.700 0.119 0.000 2.476 75 N HA 0.179 4.919 4.740 0.000 0.000 0.276 75 N C 0.693 176.369 175.510 0.276 0.000 1.204 75 N CA -0.498 52.662 53.050 0.183 0.000 0.974 75 N CB 0.010 38.589 38.487 0.153 0.000 1.204 75 N HN 0.754 nan 8.380 nan 0.000 0.543 76 Y N 1.137 121.563 120.300 0.210 0.000 2.053 76 Y HA -0.297 4.253 4.550 0.000 0.000 0.277 76 Y C 1.937 177.947 175.900 0.184 0.000 1.159 76 Y CA 2.559 60.798 58.100 0.232 0.000 1.125 76 Y CB -0.772 37.775 38.460 0.144 0.000 0.969 76 Y HN 0.590 nan 8.280 nan 0.000 0.492 77 S N -0.122 115.660 115.700 0.136 0.000 2.435 77 S HA -0.396 4.074 4.470 0.000 0.000 0.250 77 S C 2.050 176.640 174.600 -0.016 0.000 1.065 77 S CA 3.100 61.316 58.200 0.027 0.000 1.243 77 S CB -1.561 61.699 63.200 0.100 0.000 1.158 77 S HN 0.801 nan 8.310 nan 0.000 0.430 78 T N 0.677 115.276 114.554 0.076 0.000 2.665 78 T HA -0.193 4.157 4.350 0.000 0.000 0.268 78 T C 1.490 176.283 174.700 0.156 0.000 1.035 78 T CA 1.573 63.750 62.100 0.129 0.000 1.151 78 T CB -1.199 67.740 68.868 0.117 0.000 0.862 78 T HN 0.439 nan 8.240 nan 0.000 0.438 79 F N 1.931 121.840 119.950 -0.069 0.000 2.032 79 F HA -0.244 4.283 4.527 0.000 0.000 0.297 79 F C 2.232 177.928 175.800 -0.174 0.000 1.125 79 F CA 1.430 59.362 58.000 -0.114 0.000 1.202 79 F CB -0.171 38.772 39.000 -0.096 0.000 0.958 79 F HN 0.051 nan 8.300 nan 0.000 0.491 80 I N 0.745 121.135 120.570 -0.299 0.000 2.118 80 I HA -0.353 3.817 4.170 0.000 0.000 0.241 80 I C 2.381 178.419 176.117 -0.132 0.000 1.070 80 I CA 2.107 63.153 61.300 -0.423 0.000 1.327 80 I CB -2.083 35.559 38.000 -0.597 0.000 1.034 80 I HN 0.367 nan 8.210 nan 0.000 0.405 81 H N 1.150 120.138 119.070 -0.136 0.000 2.321 81 H HA -0.173 4.383 4.556 0.000 0.000 0.295 81 H C 2.219 177.528 175.328 -0.032 0.000 1.102 81 H CA 2.131 58.140 56.048 -0.066 0.000 1.266 81 H CB -0.807 28.932 29.762 -0.039 0.000 1.363 81 H HN 0.300 nan 8.280 nan 0.000 0.492 82 G N 0.284 108.989 108.800 -0.158 0.000 2.476 82 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 82 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 82 G C 1.552 176.377 174.900 -0.126 0.000 1.164 82 G CA 1.089 46.080 45.100 -0.182 0.000 0.768 82 G HN 0.389 nan 8.290 nan 0.000 0.560 83 L N 0.413 121.599 121.223 -0.061 0.000 2.141 83 L HA 0.124 4.464 4.340 0.000 0.000 0.209 83 L C 2.560 179.375 176.870 -0.091 0.000 1.094 83 L CA 1.388 56.184 54.840 -0.073 0.000 0.763 83 L CB -0.732 41.254 42.059 -0.121 0.000 0.908 83 L HN 0.147 nan 8.230 nan 0.000 0.437 84 K N 0.211 120.552 120.400 -0.097 0.000 1.985 84 K HA -0.206 4.114 4.320 0.000 0.000 0.210 84 K C 2.193 178.748 176.600 -0.075 0.000 1.047 84 K CA 1.550 57.802 56.287 -0.057 0.000 0.932 84 K CB -0.147 32.362 32.500 0.015 0.000 0.716 84 K HN -0.104 nan 8.250 nan 0.000 0.439 85 K N 0.089 120.395 120.400 -0.158 0.000 2.026 85 K HA 0.039 4.359 4.320 0.000 0.000 0.208 85 K C 1.815 178.354 176.600 -0.102 0.000 1.048 85 K CA 1.550 57.743 56.287 -0.155 0.000 0.929 85 K CB -0.714 31.608 32.500 -0.297 0.000 0.713 85 K HN 0.267 nan 8.250 nan 0.000 0.439 86 A N -0.362 122.395 122.820 -0.105 0.000 2.194 86 A HA -0.001 4.319 4.320 0.000 0.000 0.220 86 A C 1.530 179.083 177.584 -0.052 0.000 1.162 86 A CA 1.584 53.579 52.037 -0.069 0.000 0.674 86 A CB -1.047 17.917 19.000 -0.059 0.000 0.789 86 A HN 0.524 nan 8.150 nan 0.000 0.470 87 G N -0.633 108.135 108.800 -0.052 0.000 2.153 87 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 87 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 87 G C 0.338 175.216 174.900 -0.037 0.000 0.994 87 G CA 0.396 45.473 45.100 -0.038 0.000 0.698 87 G HN 1.464 nan 8.290 nan 0.000 0.521 88 I N -1.245 119.299 120.570 -0.044 0.000 2.234 88 I HA 0.461 4.631 4.170 0.000 0.000 0.287 88 I C 1.091 177.177 176.117 -0.052 0.000 1.131 88 I CA -0.328 60.945 61.300 -0.044 0.000 1.335 88 I CB 0.101 38.075 38.000 -0.044 0.000 1.511 88 I HN 0.295 nan 8.210 nan 0.000 0.588 89 E N 2.627 122.801 120.200 -0.043 0.000 2.335 89 E HA 0.052 4.402 4.350 0.000 0.000 0.191 89 E C 0.185 176.759 176.600 -0.043 0.000 1.150 89 E CA -0.156 56.219 56.400 -0.042 0.000 1.001 89 E CB -0.001 29.683 29.700 -0.028 0.000 1.127 89 E HN 0.624 nan 8.360 nan 0.000 0.462 90 V N 0.838 120.723 119.914 -0.049 0.000 3.541 90 V HA -0.156 3.964 4.120 0.000 0.000 0.147 90 V C 1.558 177.612 176.094 -0.066 0.000 1.193 90 V CA 0.753 63.022 62.300 -0.050 0.000 1.426 90 V CB -0.319 31.477 31.823 -0.045 0.000 1.157 90 V HN 0.467 nan 8.190 nan 0.000 0.420 91 D N 0.355 120.713 120.400 -0.070 0.000 4.459 91 D HA -0.359 4.281 4.640 0.000 0.000 0.291 91 D C 0.656 176.891 176.300 -0.109 0.000 0.894 91 D CA 2.471 56.421 54.000 -0.084 0.000 1.847 91 D CB -0.578 40.158 40.800 -0.107 0.000 1.062 91 D HN 0.680 nan 8.370 nan 0.000 0.481 92 R N -0.677 119.765 120.500 -0.098 0.000 2.555 92 R HA -0.167 4.173 4.340 0.000 0.000 0.307 92 R C 1.017 177.206 176.300 -0.186 0.000 1.019 92 R CA 1.021 57.056 56.100 -0.108 0.000 0.859 92 R CB -1.358 28.869 30.300 -0.122 0.000 2.370 92 R HN 0.428 nan 8.270 nan 0.000 0.504 93 K N 1.440 121.785 120.400 -0.091 0.000 2.317 93 K HA -0.397 3.923 4.320 0.000 0.000 0.211 93 K C 1.573 177.886 176.600 -0.479 0.000 1.018 93 K CA 2.421 58.672 56.287 -0.060 0.000 0.925 93 K CB -0.433 32.212 32.500 0.242 0.000 0.877 93 K HN 0.667 nan 8.250 nan 0.000 0.490 94 N N 0.342 118.397 118.700 -1.076 0.000 2.069 94 N HA -0.139 4.601 4.740 0.000 0.000 0.191 94 N C 1.256 176.234 175.510 -0.886 0.000 1.031 94 N CA 1.494 53.403 53.050 -1.901 0.000 0.852 94 N CB -0.128 37.451 38.487 -1.513 0.000 1.018 94 N HN 0.256 nan 8.380 nan 0.000 0.423 95 L N -0.373 120.555 121.223 -0.491 0.000 2.599 95 L HA 0.232 4.572 4.340 0.000 0.000 0.230 95 L C 0.603 177.387 176.870 -0.143 0.000 1.141 95 L CA 0.160 54.840 54.840 -0.266 0.000 0.877 95 L CB -0.232 41.720 42.059 -0.179 0.000 1.009 95 L HN 0.188 nan 8.230 nan 0.000 0.447 96 A N 0.218 122.964 122.820 -0.124 0.000 3.197 96 A HA 0.037 4.357 4.320 0.000 0.000 0.263 96 A C 0.993 178.607 177.584 0.050 0.000 1.524 96 A CA -0.162 51.920 52.037 0.075 0.000 1.176 96 A CB -0.570 18.520 19.000 0.150 0.000 1.096 96 A HN 0.406 nan 8.150 nan 0.000 0.655 97 D N -0.496 119.878 120.400 -0.044 0.000 2.360 97 D HA -0.051 4.589 4.640 0.000 0.000 0.210 97 D C 1.346 177.623 176.300 -0.037 0.000 1.047 97 D CA -0.052 53.914 54.000 -0.056 0.000 0.854 97 D CB -0.300 40.444 40.800 -0.093 0.000 0.936 97 D HN 0.462 nan 8.370 nan 0.000 0.514 98 L N 0.861 122.102 121.223 0.031 0.000 2.137 98 L HA -0.205 4.135 4.340 0.000 0.000 0.213 98 L C 2.670 179.542 176.870 0.003 0.000 1.085 98 L CA 1.409 56.299 54.840 0.083 0.000 0.760 98 L CB -0.543 41.647 42.059 0.219 0.000 0.893 98 L HN 0.086 nan 8.230 nan 0.000 0.434 99 A N -0.894 121.789 122.820 -0.230 0.000 2.084 99 A HA -0.121 4.199 4.320 0.000 0.000 0.221 99 A C 2.184 179.553 177.584 -0.359 0.000 1.161 99 A CA 1.853 53.408 52.037 -0.803 0.000 0.653 99 A CB -0.373 17.907 19.000 -1.200 0.000 0.802 99 A HN 0.269 nan 8.150 nan 0.000 0.457 100 V N -1.177 118.629 119.914 -0.179 0.000 2.635 100 V HA 0.111 4.231 4.120 0.000 0.000 0.233 100 V C 1.115 177.179 176.094 -0.050 0.000 1.097 100 V CA 0.373 62.615 62.300 -0.097 0.000 1.134 100 V CB -0.296 31.489 31.823 -0.064 0.000 0.841 100 V HN 0.409 nan 8.190 nan 0.000 0.496 101 R N 1.270 121.751 120.500 -0.032 0.000 2.340 101 R HA 0.248 4.588 4.340 0.000 0.000 0.300 101 R C -0.144 176.160 176.300 0.006 0.000 1.069 101 R CA -0.022 56.071 56.100 -0.011 0.000 0.984 101 R CB 0.446 30.740 30.300 -0.010 0.000 1.003 101 R HN 0.416 nan 8.270 nan 0.000 0.459 102 E N 1.271 121.481 120.200 0.017 0.000 2.416 102 E HA -0.143 4.207 4.350 0.000 0.000 0.249 102 E C -1.872 174.770 176.600 0.071 0.000 1.124 102 E CA 0.338 56.762 56.400 0.039 0.000 0.732 102 E CB -1.330 28.394 29.700 0.040 0.000 1.286 102 E HN 0.636 nan 8.360 nan 0.000 0.394 103 P HA -0.182 nan 4.420 nan 0.000 0.226 103 P C 1.199 178.598 177.300 0.164 0.000 1.146 103 P CA 1.175 64.336 63.100 0.103 0.000 0.773 103 P CB 0.347 32.071 31.700 0.040 0.000 0.772 104 Q N 0.131 119.997 119.800 0.111 0.000 2.030 104 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 104 Q C 2.355 178.423 176.000 0.114 0.000 0.986 104 Q CA 1.354 57.215 55.803 0.097 0.000 0.843 104 Q CB -1.761 27.013 28.738 0.061 0.000 0.904 104 Q HN 0.111 nan 8.270 nan 0.000 0.420 105 V N 0.428 120.410 119.914 0.113 0.000 2.214 105 V HA -0.289 3.831 4.120 0.000 0.000 0.244 105 V C 1.865 178.043 176.094 0.140 0.000 1.045 105 V CA 2.088 64.450 62.300 0.104 0.000 0.993 105 V CB -0.854 31.029 31.823 0.100 0.000 0.633 105 V HN 0.299 nan 8.190 nan 0.000 0.449 106 F N 1.099 121.076 119.950 0.045 0.000 2.063 106 F HA -0.389 4.138 4.527 0.000 0.000 0.297 106 F C 2.337 178.168 175.800 0.052 0.000 1.099 106 F CA 2.312 60.346 58.000 0.056 0.000 1.220 106 F CB -0.786 38.236 39.000 0.036 0.000 0.972 106 F HN 0.114 nan 8.300 nan 0.000 0.487 107 A N -0.083 122.936 122.820 0.332 0.000 1.881 107 A HA -0.350 3.970 4.320 0.000 0.000 0.219 107 A C 2.021 179.671 177.584 0.110 0.000 1.215 107 A CA 2.474 54.706 52.037 0.325 0.000 0.648 107 A CB -1.206 17.953 19.000 0.265 0.000 0.832 107 A HN 0.649 nan 8.150 nan 0.000 0.455 108 E N -0.334 119.896 120.200 0.051 0.000 2.204 108 E HA -0.047 4.303 4.350 0.000 0.000 0.194 108 E C 1.859 178.427 176.600 -0.053 0.000 0.989 108 E CA 0.821 57.220 56.400 -0.002 0.000 0.824 108 E CB -0.266 29.437 29.700 0.005 0.000 0.756 108 E HN 0.654 nan 8.360 nan 0.000 0.477 109 L N 0.526 121.689 121.223 -0.100 0.000 2.141 109 L HA -0.147 4.193 4.340 0.000 0.000 0.209 109 L C 2.280 179.034 176.870 -0.192 0.000 1.094 109 L CA 0.520 55.279 54.840 -0.135 0.000 0.763 109 L CB -0.243 41.703 42.059 -0.189 0.000 0.908 109 L HN 0.072 nan 8.230 nan 0.000 0.437 110 V N -0.581 119.136 119.914 -0.328 0.000 2.270 110 V HA -0.203 3.917 4.120 0.000 0.000 0.245 110 V C 2.495 178.464 176.094 -0.209 0.000 1.043 110 V CA 1.491 63.523 62.300 -0.446 0.000 1.014 110 V CB -0.519 31.118 31.823 -0.309 0.000 0.645 110 V HN 0.400 nan 8.190 nan 0.000 0.447 111 E N 0.356 120.493 120.200 -0.106 0.000 2.049 111 E HA -0.234 4.116 4.350 0.000 0.000 0.198 111 E C 2.326 178.886 176.600 -0.067 0.000 1.007 111 E CA 1.125 57.484 56.400 -0.068 0.000 0.809 111 E CB -0.565 29.110 29.700 -0.042 0.000 0.749 111 E HN 0.392 nan 8.360 nan 0.000 0.450 112 R N 0.499 120.961 120.500 -0.063 0.000 2.117 112 R HA -0.094 4.246 4.340 0.000 0.000 0.243 112 R C 2.171 178.443 176.300 -0.048 0.000 1.143 112 R CA 1.289 57.361 56.100 -0.048 0.000 0.968 112 R CB -0.839 29.437 30.300 -0.040 0.000 0.863 112 R HN 0.252 nan 8.270 nan 0.000 0.444 113 A N 2.238 125.027 122.820 -0.053 0.000 1.841 113 A HA -0.152 4.168 4.320 0.000 0.000 0.214 113 A C 1.935 179.487 177.584 -0.054 0.000 1.195 113 A CA 1.663 53.684 52.037 -0.026 0.000 0.611 113 A CB -0.341 18.668 19.000 0.016 0.000 0.835 113 A HN 0.286 nan 8.150 nan 0.000 0.443 114 K N 0.308 120.667 120.400 -0.069 0.000 2.439 114 K HA 0.142 4.462 4.320 0.000 0.000 0.197 114 K C 1.778 178.351 176.600 -0.044 0.000 1.041 114 K CA 1.173 57.430 56.287 -0.050 0.000 0.970 114 K CB -0.620 31.851 32.500 -0.048 0.000 0.773 114 K HN 0.310 nan 8.250 nan 0.000 0.479 115 A N 2.270 125.060 122.820 -0.049 0.000 1.865 115 A HA -0.021 4.299 4.320 0.000 0.000 0.217 115 A C 2.300 179.858 177.584 -0.043 0.000 1.191 115 A CA 1.845 53.857 52.037 -0.041 0.000 0.623 115 A CB -0.726 18.250 19.000 -0.041 0.000 0.826 115 A HN 0.464 nan 8.150 nan 0.000 0.444 116 A N -0.855 121.930 122.820 -0.058 0.000 2.236 116 A HA 0.240 4.560 4.320 0.000 0.000 0.214 116 A C 0.292 177.836 177.584 -0.068 0.000 1.287 116 A CA 0.133 52.128 52.037 -0.070 0.000 0.909 116 A CB -0.226 18.712 19.000 -0.103 0.000 0.839 116 A HN 0.456 nan 8.150 nan 0.000 0.486 117 Q N 0.303 120.077 119.800 -0.044 0.000 2.533 117 Q HA 0.378 4.718 4.340 0.000 0.000 0.251 117 Q C 0.116 176.109 176.000 -0.011 0.000 0.966 117 Q CA -0.061 55.730 55.803 -0.021 0.000 0.714 117 Q CB 1.208 29.938 28.738 -0.013 0.000 1.284 117 Q HN 0.365 nan 8.270 nan 0.000 0.478 118 G N 0.000 108.796 108.800 -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 45.097 45.100 -0.005 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925