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 2wr9_1_A DATA FIRST_RESID 10 DATA SEQUENCE AGEFSIPPNT DFRAIFFANA AEQQHIKLFI GDSQEPAAYH KLTTRDGPRE DATA SEQUENCE ATLNSGNGKI RFEVSVNGKP SATDARLAPI NGKKSDGSPF TVNFGIVVSE DATA SEQUENCE DGHDSDYNDG IVVLQWPIG 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.587 177.584 0.006 0.000 1.274 10 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 10 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 11 G N 0.188 108.976 108.800 -0.019 0.000 2.198 11 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 11 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 11 G C -0.275 174.656 174.900 0.052 0.000 1.025 11 G CA 0.800 45.932 45.100 0.053 0.000 0.769 11 G HN 0.771 nan 8.290 nan 0.000 0.507 12 E N -0.997 119.110 120.200 -0.156 0.000 2.183 12 E HA 0.698 5.048 4.350 0.001 0.000 0.271 12 E C -0.692 175.695 176.600 -0.355 0.000 0.919 12 E CA -0.771 55.549 56.400 -0.133 0.000 0.781 12 E CB 1.277 30.936 29.700 -0.068 0.000 1.140 12 E HN 0.152 nan 8.360 nan 0.000 0.402 13 F N 0.511 120.490 119.950 0.049 0.000 2.546 13 F HA 0.393 4.920 4.527 0.001 0.000 0.320 13 F C 0.166 175.932 175.800 -0.057 0.000 1.076 13 F CA -0.776 57.231 58.000 0.013 0.000 0.928 13 F CB 2.203 41.201 39.000 -0.004 0.000 1.189 13 F HN 0.208 nan 8.300 nan 0.000 0.465 14 S N 3.469 119.254 115.700 0.142 0.000 2.566 14 S HA 0.684 5.155 4.470 0.001 0.000 0.324 14 S C -0.525 174.076 174.600 0.001 0.000 1.081 14 S CA -0.589 57.631 58.200 0.033 0.000 1.105 14 S CB 0.462 63.679 63.200 0.028 0.000 0.981 14 S HN 0.525 nan 8.310 nan 0.000 0.464 15 I N 0.304 120.781 120.570 -0.155 0.000 3.133 15 I HA 0.758 4.928 4.170 0.001 0.000 0.311 15 I C -2.970 173.019 176.117 -0.214 0.000 1.072 15 I CA -3.306 57.825 61.300 -0.281 0.000 1.015 15 I CB 1.139 38.601 38.000 -0.896 0.000 1.233 15 I HN 0.212 nan 8.210 nan 0.000 0.473 16 P HA 0.253 nan 4.420 nan 0.000 0.268 16 P C -2.518 174.707 177.300 -0.125 0.000 1.205 16 P CA -0.563 62.482 63.100 -0.092 0.000 0.771 16 P CB -0.168 31.522 31.700 -0.017 0.000 0.858 17 P HA -0.023 nan 4.420 nan 0.000 0.270 17 P C 0.104 177.382 177.300 -0.036 0.000 1.223 17 P CA 0.451 63.519 63.100 -0.053 0.000 0.785 17 P CB 0.099 31.782 31.700 -0.027 0.000 0.923 18 N N -0.695 117.994 118.700 -0.018 0.000 2.727 18 N HA -0.163 4.577 4.740 0.001 0.000 0.249 18 N C -1.183 174.332 175.510 0.009 0.000 1.048 18 N CA 0.991 54.043 53.050 0.003 0.000 0.714 18 N CB -1.573 36.918 38.487 0.007 0.000 0.959 18 N HN 0.280 nan 8.380 nan 0.000 0.544 19 T N 1.026 115.578 114.554 -0.004 0.000 2.770 19 T HA 0.290 4.640 4.350 0.001 0.000 0.283 19 T C -0.374 174.391 174.700 0.107 0.000 0.988 19 T CA -0.609 61.495 62.100 0.007 0.000 0.957 19 T CB 0.967 69.746 68.868 -0.149 0.000 0.930 19 T HN 0.092 nan 8.240 nan 0.000 0.443 20 D N 2.771 123.240 120.400 0.115 0.000 2.345 20 D HA 0.509 5.149 4.640 0.001 0.000 0.247 20 D C -0.238 176.203 176.300 0.236 0.000 1.108 20 D CA 0.218 54.288 54.000 0.117 0.000 0.894 20 D CB 0.436 41.265 40.800 0.049 0.000 1.203 20 D HN 0.512 nan 8.370 nan 0.000 0.430 21 F N -1.099 118.860 119.950 0.015 0.000 2.645 21 F HA 0.616 5.144 4.527 0.001 0.000 0.310 21 F C -0.839 175.003 175.800 0.070 0.000 1.102 21 F CA -1.438 56.602 58.000 0.067 0.000 0.952 21 F CB 1.153 40.159 39.000 0.010 0.000 1.326 21 F HN -0.103 nan 8.300 nan 0.000 0.456 22 R N 1.882 122.489 120.500 0.179 0.000 2.457 22 R HA 0.789 5.129 4.340 0.001 0.000 0.284 22 R C -0.944 175.491 176.300 0.225 0.000 1.024 22 R CA -0.865 55.290 56.100 0.092 0.000 1.025 22 R CB 1.468 31.828 30.300 0.099 0.000 1.063 22 R HN 0.954 nan 8.270 nan 0.000 0.493 23 A N 3.828 126.742 122.820 0.157 0.000 2.335 23 A HA 0.561 4.881 4.320 0.001 0.000 0.304 23 A C -0.505 177.138 177.584 0.099 0.000 1.118 23 A CA -0.747 51.377 52.037 0.145 0.000 0.757 23 A CB 0.908 20.015 19.000 0.179 0.000 1.188 23 A HN 0.521 nan 8.150 nan 0.000 0.460 24 I N 2.460 123.046 120.570 0.026 0.000 2.354 24 I HA 0.418 4.588 4.170 0.001 0.000 0.292 24 I C -1.057 175.097 176.117 0.062 0.000 0.989 24 I CA -0.190 61.196 61.300 0.143 0.000 1.188 24 I CB 0.912 39.019 38.000 0.177 0.000 1.342 24 I HN 0.550 nan 8.210 nan 0.000 0.457 25 F N 7.055 127.111 119.950 0.177 0.000 2.495 25 F HA 0.641 5.168 4.527 0.001 0.000 0.327 25 F C 0.014 175.961 175.800 0.246 0.000 1.103 25 F CA -0.742 57.343 58.000 0.142 0.000 0.949 25 F CB 1.684 40.726 39.000 0.070 0.000 1.142 25 F HN 0.386 nan 8.300 nan 0.000 0.457 26 F N 0.592 120.630 119.950 0.148 0.000 2.713 26 F HA 0.926 5.454 4.527 0.000 0.000 0.311 26 F C -1.520 174.321 175.800 0.069 0.000 1.141 26 F CA -1.511 56.538 58.000 0.082 0.000 0.939 26 F CB 1.148 40.175 39.000 0.044 0.000 1.325 26 F HN 0.566 nan 8.300 nan 0.000 0.453 27 A N 1.316 124.209 122.820 0.122 0.000 2.435 27 A HA 0.723 5.043 4.320 0.001 0.000 0.304 27 A C -1.528 176.107 177.584 0.085 0.000 1.064 27 A CA -0.915 51.134 52.037 0.021 0.000 0.727 27 A CB 1.369 20.390 19.000 0.034 0.000 1.284 27 A HN 0.762 nan 8.150 nan 0.000 0.415 28 N N 0.865 119.585 118.700 0.034 0.000 2.844 28 N HA 0.541 5.281 4.740 0.001 0.000 0.268 28 N C -0.895 174.625 175.510 0.017 0.000 1.574 28 N CA 0.223 53.304 53.050 0.052 0.000 0.838 28 N CB 1.460 39.985 38.487 0.063 0.000 1.177 28 N HN 0.928 nan 8.380 nan 0.000 0.495 29 A N -0.485 122.340 122.820 0.009 0.000 2.604 29 A HA 0.749 5.070 4.320 0.001 0.000 0.295 29 A C 0.122 177.691 177.584 -0.026 0.000 1.067 29 A CA -0.384 51.643 52.037 -0.017 0.000 0.683 29 A CB 0.797 19.787 19.000 -0.017 0.000 1.281 29 A HN 0.262 nan 8.150 nan 0.000 0.407 30 A N 0.092 122.877 122.820 -0.058 0.000 1.943 30 A HA 0.328 4.649 4.320 0.001 0.000 0.213 30 A C 0.686 178.236 177.584 -0.056 0.000 1.181 30 A CA 0.810 52.812 52.037 -0.059 0.000 0.653 30 A CB -0.161 18.789 19.000 -0.084 0.000 0.833 30 A HN 0.702 nan 8.150 nan 0.000 0.451 31 E N 0.873 121.029 120.200 -0.074 0.000 2.319 31 E HA 0.199 4.549 4.350 0.001 0.000 0.268 31 E C -0.564 176.043 176.600 0.012 0.000 1.050 31 E CA -0.359 56.023 56.400 -0.031 0.000 0.878 31 E CB 0.495 30.173 29.700 -0.036 0.000 1.066 31 E HN 0.389 nan 8.360 nan 0.000 0.406 32 Q N 1.802 121.625 119.800 0.038 0.000 2.271 32 Q HA -0.009 4.332 4.340 0.001 0.000 0.273 32 Q C -0.446 175.608 176.000 0.091 0.000 1.051 32 Q CA 0.058 55.872 55.803 0.018 0.000 0.901 32 Q CB 0.572 29.296 28.738 -0.025 0.000 1.174 32 Q HN 0.144 nan 8.270 nan 0.000 0.385 33 Q N 3.164 122.994 119.800 0.050 0.000 2.314 33 Q HA 0.157 4.497 4.340 0.001 0.000 0.257 33 Q C -0.590 175.478 176.000 0.113 0.000 0.975 33 Q CA 0.003 55.880 55.803 0.124 0.000 0.933 33 Q CB 0.645 29.433 28.738 0.084 0.000 1.195 33 Q HN 0.524 nan 8.270 nan 0.000 0.426 34 H N 3.744 122.915 119.070 0.167 0.000 2.911 34 H HA 0.314 4.870 4.556 0.001 0.000 0.273 34 H C -0.056 175.476 175.328 0.340 0.000 1.157 34 H CA -0.147 56.085 56.048 0.307 0.000 1.402 34 H CB 0.364 30.334 29.762 0.345 0.000 1.463 34 H HN 0.409 nan 8.280 nan 0.000 0.475 35 I N 4.210 125.044 120.570 0.441 0.000 2.330 35 I HA 0.208 4.378 4.170 0.001 0.000 0.289 35 I C -0.086 176.349 176.117 0.530 0.000 1.001 35 I CA -0.436 61.139 61.300 0.458 0.000 1.193 35 I CB 1.100 39.393 38.000 0.487 0.000 1.345 35 I HN 0.287 nan 8.210 nan 0.000 0.461 36 K N 6.716 127.377 120.400 0.435 0.000 2.244 36 K HA 0.629 4.950 4.320 0.001 0.000 0.260 36 K C -1.132 175.568 176.600 0.166 0.000 0.951 36 K CA -0.646 55.743 56.287 0.170 0.000 0.826 36 K CB 2.791 35.226 32.500 -0.108 0.000 1.108 36 K HN 0.476 nan 8.250 nan 0.000 0.433 37 L N 4.328 125.530 121.223 -0.035 0.000 2.325 37 L HA 0.522 4.862 4.340 0.001 0.000 0.281 37 L C -1.566 175.061 176.870 -0.405 0.000 1.004 37 L CA -0.684 54.038 54.840 -0.196 0.000 0.823 37 L CB 0.489 42.621 42.059 0.122 0.000 1.236 37 L HN 0.508 nan 8.230 nan 0.000 0.415 38 F N 5.055 124.913 119.950 -0.152 0.000 2.469 38 F HA 0.530 5.057 4.527 0.001 0.000 0.332 38 F C 0.025 175.774 175.800 -0.085 0.000 1.103 38 F CA -0.528 57.423 58.000 -0.082 0.000 0.979 38 F CB 1.703 40.661 39.000 -0.070 0.000 1.137 38 F HN 0.200 nan 8.300 nan 0.000 0.463 39 I N 2.384 123.037 120.570 0.139 0.000 2.377 39 I HA 0.605 4.775 4.170 0.001 0.000 0.293 39 I C 0.699 176.859 176.117 0.072 0.000 0.987 39 I CA -0.177 61.175 61.300 0.086 0.000 1.185 39 I CB 1.058 39.114 38.000 0.093 0.000 1.341 39 I HN 0.847 nan 8.210 nan 0.000 0.455 40 G N 5.332 114.153 108.800 0.034 0.000 2.550 40 G HA2 -0.273 3.687 3.960 0.001 0.000 0.277 40 G HA3 -0.273 3.687 3.960 0.001 0.000 0.277 40 G C 0.257 175.164 174.900 0.012 0.000 1.190 40 G CA 0.285 45.394 45.100 0.015 0.000 0.971 40 G HN 0.617 nan 8.290 nan 0.000 0.559 41 D N 0.863 121.267 120.400 0.005 0.000 2.328 41 D HA 0.310 4.950 4.640 0.001 0.000 0.221 41 D C 1.253 177.553 176.300 -0.001 0.000 1.072 41 D CA 0.852 54.845 54.000 -0.012 0.000 0.850 41 D CB 0.361 41.151 40.800 -0.016 0.000 0.922 41 D HN 0.453 nan 8.370 nan 0.000 0.516 42 S N 0.378 116.104 115.700 0.044 0.000 2.560 42 S HA -0.002 4.469 4.470 0.001 0.000 0.284 42 S C 1.227 175.887 174.600 0.099 0.000 1.327 42 S CA -0.020 58.226 58.200 0.078 0.000 1.055 42 S CB 1.064 64.330 63.200 0.111 0.000 0.868 42 S HN 0.089 nan 8.310 nan 0.000 0.506 43 Q N 1.197 121.041 119.800 0.073 0.000 2.424 43 Q HA 0.089 4.430 4.340 0.001 0.000 0.204 43 Q C -0.351 175.793 176.000 0.239 0.000 0.933 43 Q CA 0.475 56.315 55.803 0.062 0.000 0.929 43 Q CB 0.260 29.005 28.738 0.010 0.000 1.037 43 Q HN 0.602 nan 8.270 nan 0.000 0.511 44 E N 1.777 122.110 120.200 0.223 0.000 2.175 44 E HA 0.261 4.612 4.350 0.001 0.000 0.278 44 E C -2.347 174.304 176.600 0.086 0.000 0.969 44 E CA -2.822 53.673 56.400 0.158 0.000 0.796 44 E CB 0.773 30.505 29.700 0.054 0.000 1.104 44 E HN 0.014 nan 8.360 nan 0.000 0.395 45 P HA 0.087 nan 4.420 nan 0.000 0.271 45 P C -0.111 177.034 177.300 -0.258 0.000 1.218 45 P CA -0.105 62.605 63.100 -0.649 0.000 0.780 45 P CB 1.091 32.299 31.700 -0.820 0.000 0.901 46 A N 2.203 124.904 122.820 -0.199 0.000 2.081 46 A HA 0.445 4.766 4.320 0.001 0.000 0.214 46 A C 0.995 178.546 177.584 -0.056 0.000 1.158 46 A CA 1.105 53.097 52.037 -0.075 0.000 0.724 46 A CB -0.296 18.695 19.000 -0.017 0.000 0.826 46 A HN 0.740 nan 8.150 nan 0.000 0.463 47 A N -1.583 121.201 122.820 -0.060 0.000 2.574 47 A HA 0.608 4.928 4.320 0.001 0.000 0.297 47 A C -1.643 175.905 177.584 -0.059 0.000 1.062 47 A CA -0.368 51.646 52.037 -0.039 0.000 0.686 47 A CB 1.006 20.101 19.000 0.158 0.000 1.285 47 A HN 0.867 nan 8.150 nan 0.000 0.403 48 Y N 2.725 122.744 120.300 -0.468 0.000 2.358 48 Y HA 0.600 5.151 4.550 0.001 0.000 0.324 48 Y C -1.424 173.993 175.900 -0.806 0.000 1.123 48 Y CA -0.987 56.847 58.100 -0.443 0.000 1.067 48 Y CB 1.205 39.497 38.460 -0.279 0.000 1.230 48 Y HN 0.800 nan 8.280 nan 0.000 0.429 49 H N 4.604 123.378 119.070 -0.493 0.000 2.768 49 H HA 0.475 5.031 4.556 0.001 0.000 0.371 49 H C -1.083 173.937 175.328 -0.514 0.000 1.151 49 H CA -1.066 54.626 56.048 -0.593 0.000 1.165 49 H CB 2.621 32.064 29.762 -0.532 0.000 1.722 49 H HN 0.525 nan 8.280 nan 0.000 0.543 50 K N 3.100 123.253 120.400 -0.412 0.000 2.404 50 K HA 0.455 4.776 4.320 0.001 0.000 0.257 50 K C -0.785 175.695 176.600 -0.201 0.000 1.026 50 K CA -0.246 55.808 56.287 -0.388 0.000 0.951 50 K CB 0.980 33.154 32.500 -0.544 0.000 1.203 50 K HN 0.285 nan 8.250 nan 0.000 0.446 51 L N 1.961 123.122 121.223 -0.104 0.000 2.381 51 L HA 0.481 4.821 4.340 0.001 0.000 0.268 51 L C 0.381 177.241 176.870 -0.017 0.000 0.997 51 L CA -0.833 53.984 54.840 -0.040 0.000 0.818 51 L CB 2.234 44.302 42.059 0.015 0.000 1.310 51 L HN 0.608 nan 8.230 nan 0.000 0.416 52 T N -3.054 111.493 114.554 -0.011 0.000 2.919 52 T HA 0.264 4.615 4.350 0.001 0.000 0.282 52 T C 0.974 175.688 174.700 0.022 0.000 1.020 52 T CA -0.403 61.698 62.100 0.002 0.000 0.994 52 T CB 1.540 70.403 68.868 -0.008 0.000 1.180 52 T HN 0.508 nan 8.240 nan 0.000 0.566 53 T N 0.315 114.884 114.554 0.025 0.000 2.699 53 T HA -0.128 4.222 4.350 0.001 0.000 0.268 53 T C 1.999 176.718 174.700 0.032 0.000 1.036 53 T CA 1.767 63.892 62.100 0.043 0.000 1.147 53 T CB -0.407 68.481 68.868 0.034 0.000 0.862 53 T HN 0.644 nan 8.240 nan 0.000 0.446 54 R N 1.004 121.512 120.500 0.014 0.000 2.127 54 R HA -0.100 4.240 4.340 0.001 0.000 0.238 54 R C 1.764 178.066 176.300 0.003 0.000 1.134 54 R CA 1.431 57.534 56.100 0.006 0.000 0.975 54 R CB -0.204 30.095 30.300 -0.002 0.000 0.865 54 R HN 0.311 nan 8.270 nan 0.000 0.447 55 D N -0.301 120.102 120.400 0.004 0.000 2.312 55 D HA 0.049 4.689 4.640 0.001 0.000 0.211 55 D C 1.047 177.347 176.300 0.001 0.000 0.964 55 D CA 1.179 55.175 54.000 -0.006 0.000 0.877 55 D CB 0.031 40.821 40.800 -0.017 0.000 0.924 55 D HN 0.453 nan 8.370 nan 0.000 0.515 56 G N 1.552 110.366 108.800 0.023 0.000 2.645 56 G HA2 -0.230 3.730 3.960 0.001 0.000 0.239 56 G HA3 -0.230 3.730 3.960 0.001 0.000 0.239 56 G C -2.513 172.415 174.900 0.047 0.000 1.331 56 G CA -0.400 44.715 45.100 0.024 0.000 0.890 56 G HN 0.125 nan 8.290 nan 0.000 0.572 57 P HA 0.624 nan 4.420 nan 0.000 0.287 57 P C -0.807 176.487 177.300 -0.010 0.000 1.270 57 P CA -0.526 62.607 63.100 0.055 0.000 0.844 57 P CB 1.579 33.281 31.700 0.004 0.000 1.068 58 R N 0.866 121.365 120.500 -0.003 0.000 2.807 58 R HA 0.559 4.900 4.340 0.001 0.000 0.276 58 R C -0.484 175.860 176.300 0.073 0.000 0.979 58 R CA -0.755 55.245 56.100 -0.167 0.000 0.928 58 R CB 2.117 31.929 30.300 -0.813 0.000 1.191 58 R HN 0.602 nan 8.270 nan 0.000 0.471 59 E N 0.639 120.872 120.200 0.054 0.000 2.275 59 E HA 0.623 4.973 4.350 0.001 0.000 0.270 59 E C -1.642 175.066 176.600 0.179 0.000 0.882 59 E CA -0.592 55.910 56.400 0.170 0.000 0.758 59 E CB 2.000 31.756 29.700 0.092 0.000 1.195 59 E HN 0.699 nan 8.360 nan 0.000 0.419 60 A N 2.902 125.885 122.820 0.273 0.000 2.337 60 A HA 0.720 5.040 4.320 0.001 0.000 0.331 60 A C -0.721 176.877 177.584 0.024 0.000 1.137 60 A CA -0.580 51.562 52.037 0.176 0.000 0.807 60 A CB 1.965 21.138 19.000 0.289 0.000 1.250 60 A HN 0.532 nan 8.150 nan 0.000 0.468 61 T N 2.199 116.717 114.554 -0.060 0.000 2.809 61 T HA 0.634 4.984 4.350 0.001 0.000 0.284 61 T C -0.639 173.910 174.700 -0.251 0.000 0.992 61 T CA -0.032 61.970 62.100 -0.163 0.000 0.957 61 T CB 0.229 69.049 68.868 -0.081 0.000 0.942 61 T HN 0.489 nan 8.240 nan 0.000 0.439 62 L N 2.657 123.572 121.223 -0.513 0.000 2.409 62 L HA 0.630 4.970 4.340 0.001 0.000 0.255 62 L C -0.363 176.251 176.870 -0.426 0.000 1.027 62 L CA -1.182 53.347 54.840 -0.519 0.000 0.834 62 L CB 2.155 43.819 42.059 -0.659 0.000 1.426 62 L HN 0.442 nan 8.230 nan 0.000 0.411 63 N N -0.181 118.457 118.700 -0.104 0.000 2.400 63 N HA 0.135 4.876 4.740 0.001 0.000 0.288 63 N C 0.639 176.288 175.510 0.232 0.000 1.024 63 N CA -0.041 53.051 53.050 0.071 0.000 0.894 63 N CB 2.099 40.602 38.487 0.027 0.000 1.173 63 N HN 0.714 nan 8.380 nan 0.000 0.487 64 S N 2.243 118.101 115.700 0.264 0.000 2.500 64 S HA 0.044 4.515 4.470 0.001 0.000 0.239 64 S C 1.366 175.983 174.600 0.028 0.000 0.989 64 S CA 0.800 59.064 58.200 0.106 0.000 0.951 64 S CB -0.671 62.434 63.200 -0.160 0.000 0.759 64 S HN 0.997 nan 8.310 nan 0.000 0.523 65 G N 3.488 112.310 108.800 0.037 0.000 2.596 65 G HA2 -0.483 3.477 3.960 0.001 0.000 0.304 65 G HA3 -0.483 3.477 3.960 0.001 0.000 0.304 65 G C 0.503 175.399 174.900 -0.007 0.000 1.189 65 G CA 0.489 45.599 45.100 0.016 0.000 0.986 65 G HN 0.866 nan 8.290 nan 0.000 0.548 66 N N 2.618 121.311 118.700 -0.011 0.000 2.521 66 N HA 0.338 5.078 4.740 0.001 0.000 0.188 66 N C 1.735 177.221 175.510 -0.040 0.000 1.146 66 N CA 1.944 54.982 53.050 -0.020 0.000 0.893 66 N CB 0.031 38.510 38.487 -0.013 0.000 0.975 66 N HN 2.402 nan 8.380 nan 0.000 0.451 67 G N -0.827 107.934 108.800 -0.065 0.000 2.218 67 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 67 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 67 G C -0.426 174.399 174.900 -0.125 0.000 0.994 67 G CA -0.183 44.845 45.100 -0.119 0.000 0.637 67 G HN 0.324 nan 8.290 nan 0.000 0.505 68 K N 0.927 121.285 120.400 -0.071 0.000 2.248 68 K HA 0.647 4.967 4.320 0.001 0.000 0.281 68 K C -0.105 176.465 176.600 -0.049 0.000 1.054 68 K CA -0.211 56.048 56.287 -0.045 0.000 0.903 68 K CB 1.422 33.907 32.500 -0.025 0.000 1.077 68 K HN 0.397 nan 8.250 nan 0.000 0.474 69 I N 4.206 124.753 120.570 -0.038 0.000 2.418 69 I HA 0.366 4.536 4.170 0.001 0.000 0.287 69 I C 0.268 176.377 176.117 -0.014 0.000 1.008 69 I CA -0.831 60.429 61.300 -0.065 0.000 1.104 69 I CB 1.479 39.376 38.000 -0.173 0.000 1.264 69 I HN 0.477 nan 8.210 nan 0.000 0.438 70 R N 4.611 125.054 120.500 -0.095 0.000 2.888 70 R HA 0.797 5.137 4.340 0.001 0.000 0.266 70 R C -1.867 174.333 176.300 -0.168 0.000 1.020 70 R CA -0.744 55.339 56.100 -0.029 0.000 0.963 70 R CB 1.882 32.198 30.300 0.026 0.000 1.197 70 R HN 0.252 nan 8.270 nan 0.000 0.481 71 F N -0.185 119.919 119.950 0.257 0.000 2.565 71 F HA 0.426 4.953 4.527 0.001 0.000 0.313 71 F C -0.473 175.478 175.800 0.251 0.000 1.091 71 F CA -0.679 57.493 58.000 0.286 0.000 0.915 71 F CB 2.861 41.997 39.000 0.227 0.000 1.208 71 F HN 0.501 nan 8.300 nan 0.000 0.453 72 E N 2.102 122.608 120.200 0.510 0.000 2.246 72 E HA 0.595 4.946 4.350 0.001 0.000 0.266 72 E C -1.559 175.240 176.600 0.332 0.000 0.880 72 E CA -0.793 55.819 56.400 0.353 0.000 0.762 72 E CB 2.957 32.869 29.700 0.352 0.000 1.180 72 E HN 0.253 nan 8.360 nan 0.000 0.416 73 V N 2.406 122.465 119.914 0.242 0.000 2.448 73 V HA 0.409 4.529 4.120 0.001 0.000 0.295 73 V C -0.277 175.916 176.094 0.166 0.000 1.025 73 V CA -0.653 61.779 62.300 0.220 0.000 0.859 73 V CB 1.512 33.432 31.823 0.162 0.000 0.988 73 V HN 0.746 nan 8.190 nan 0.000 0.431 74 S N 3.838 119.649 115.700 0.185 0.000 2.513 74 S HA 0.882 5.353 4.470 0.001 0.000 0.299 74 S C -1.027 173.649 174.600 0.127 0.000 1.087 74 S CA -0.756 57.505 58.200 0.102 0.000 1.012 74 S CB 2.042 65.257 63.200 0.024 0.000 1.044 74 S HN 0.418 nan 8.310 nan 0.000 0.485 75 V N 2.987 122.951 119.914 0.083 0.000 2.525 75 V HA 0.490 4.610 4.120 0.001 0.000 0.299 75 V C -0.429 175.700 176.094 0.058 0.000 1.034 75 V CA -0.917 61.454 62.300 0.118 0.000 0.863 75 V CB 1.165 33.066 31.823 0.131 0.000 0.999 75 V HN 1.047 nan 8.190 nan 0.000 0.423 76 N N 3.707 122.432 118.700 0.042 0.000 2.735 76 N HA -0.207 4.534 4.740 0.001 0.000 0.248 76 N C 1.171 176.674 175.510 -0.012 0.000 1.083 76 N CA 1.553 54.620 53.050 0.028 0.000 0.703 76 N CB -1.009 37.520 38.487 0.071 0.000 1.005 76 N HN 1.641 nan 8.380 nan 0.000 0.550 77 G N -1.287 107.473 108.800 -0.067 0.000 2.168 77 G HA2 -0.361 3.599 3.960 0.001 0.000 0.263 77 G HA3 -0.361 3.599 3.960 0.001 0.000 0.263 77 G C -0.023 174.858 174.900 -0.033 0.000 0.977 77 G CA 1.013 46.074 45.100 -0.064 0.000 0.659 77 G HN 0.540 nan 8.290 nan 0.000 0.533 78 K N 1.062 121.453 120.400 -0.015 0.000 2.292 78 K HA 0.523 4.843 4.320 0.001 0.000 0.257 78 K C -2.600 174.006 176.600 0.011 0.000 0.940 78 K CA -2.181 54.105 56.287 -0.002 0.000 0.811 78 K CB 2.380 34.879 32.500 -0.000 0.000 1.120 78 K HN -0.028 nan 8.250 nan 0.000 0.428 79 P HA 0.042 nan 4.420 nan 0.000 0.271 79 P C -0.777 176.538 177.300 0.026 0.000 1.220 79 P CA -0.173 62.945 63.100 0.030 0.000 0.768 79 P CB 0.856 32.572 31.700 0.027 0.000 0.848 80 S N 1.428 117.150 115.700 0.038 0.000 2.584 80 S HA 0.471 4.941 4.470 0.001 0.000 0.273 80 S C 0.434 175.042 174.600 0.014 0.000 1.311 80 S CA -0.490 57.715 58.200 0.009 0.000 1.034 80 S CB 0.558 63.764 63.200 0.009 0.000 0.939 80 S HN 0.606 nan 8.310 nan 0.000 0.513 81 A N 2.558 125.368 122.820 -0.016 0.000 2.477 81 A HA 0.503 4.823 4.320 0.001 0.000 0.246 81 A C 0.703 178.337 177.584 0.083 0.000 1.078 81 A CA -0.265 51.800 52.037 0.048 0.000 0.770 81 A CB -0.267 18.782 19.000 0.082 0.000 1.011 81 A HN 0.831 nan 8.150 nan 0.000 0.494 82 T N -0.558 114.078 114.554 0.137 0.000 2.916 82 T HA 0.714 5.065 4.350 0.001 0.000 0.292 82 T C -1.100 173.689 174.700 0.149 0.000 1.064 82 T CA -0.701 61.482 62.100 0.139 0.000 1.011 82 T CB 2.009 70.931 68.868 0.090 0.000 1.152 82 T HN 0.575 nan 8.240 nan 0.000 0.510 83 D N -0.703 119.768 120.400 0.119 0.000 2.596 83 D HA 0.728 5.368 4.640 0.001 0.000 0.234 83 D C -1.369 174.945 176.300 0.023 0.000 1.181 83 D CA -0.348 53.679 54.000 0.047 0.000 0.856 83 D CB 2.269 43.078 40.800 0.014 0.000 1.498 83 D HN 1.055 nan 8.370 nan 0.000 0.446 84 A N 1.523 124.337 122.820 -0.010 0.000 2.606 84 A HA 0.912 5.233 4.320 0.001 0.000 0.293 84 A C -1.205 176.400 177.584 0.035 0.000 1.082 84 A CA -0.765 51.273 52.037 0.002 0.000 0.685 84 A CB 1.707 20.603 19.000 -0.173 0.000 1.284 84 A HN 0.656 nan 8.150 nan 0.000 0.408 85 R N 0.501 121.098 120.500 0.163 0.000 2.710 85 R HA 0.776 5.116 4.340 0.001 0.000 0.270 85 R C -2.007 174.495 176.300 0.336 0.000 1.021 85 R CA -0.820 55.384 56.100 0.173 0.000 0.889 85 R CB 0.914 31.277 30.300 0.105 0.000 1.243 85 R HN 0.509 nan 8.270 nan 0.000 0.464 86 L N 1.152 122.544 121.223 0.282 0.000 2.343 86 L HA 0.739 5.080 4.340 0.001 0.000 0.275 86 L C -0.037 176.927 176.870 0.156 0.000 1.056 86 L CA -0.763 54.242 54.840 0.274 0.000 0.804 86 L CB 1.972 44.191 42.059 0.266 0.000 1.203 86 L HN 0.978 nan 8.230 nan 0.000 0.440 87 A N 2.926 125.824 122.820 0.130 0.000 3.453 87 A HA 0.465 4.785 4.320 0.001 0.000 0.262 87 A C -2.552 175.087 177.584 0.093 0.000 1.026 87 A CA -0.955 51.130 52.037 0.080 0.000 0.938 87 A CB -0.216 18.809 19.000 0.042 0.000 1.246 87 A HN 0.363 nan 8.150 nan 0.000 0.546 88 P HA 0.308 nan 4.420 nan 0.000 0.271 88 P C -0.416 176.918 177.300 0.057 0.000 1.218 88 P CA 0.204 63.328 63.100 0.040 0.000 0.780 88 P CB 1.067 32.753 31.700 -0.023 0.000 0.901 89 I N 3.150 123.785 120.570 0.107 0.000 2.306 89 I HA 0.189 4.359 4.170 0.001 0.000 0.288 89 I C 0.361 176.480 176.117 0.002 0.000 1.036 89 I CA -0.374 60.972 61.300 0.077 0.000 1.221 89 I CB 0.429 38.534 38.000 0.174 0.000 1.385 89 I HN 0.129 nan 8.210 nan 0.000 0.472 90 N N 5.859 124.494 118.700 -0.108 0.000 2.485 90 N HA 0.434 5.175 4.740 0.001 0.000 0.243 90 N C -0.027 175.224 175.510 -0.432 0.000 0.987 90 N CA -0.069 52.828 53.050 -0.255 0.000 0.940 90 N CB 2.271 40.662 38.487 -0.160 0.000 1.122 90 N HN 0.754 nan 8.380 nan 0.000 0.509 91 G N 0.716 108.903 108.800 -1.021 0.000 3.175 91 G HA2 0.580 4.540 3.960 0.001 0.000 0.255 91 G HA3 0.580 4.540 3.960 0.001 0.000 0.255 91 G C -1.003 173.318 174.900 -0.965 0.000 1.352 91 G CA -0.375 44.112 45.100 -1.021 0.000 1.037 91 G HN 0.309 nan 8.290 nan 0.000 0.556 92 K N 0.014 120.191 120.400 -0.370 0.000 2.535 92 K HA 0.356 4.677 4.320 0.001 0.000 0.250 92 K C -0.528 176.190 176.600 0.197 0.000 0.948 92 K CA -0.577 55.675 56.287 -0.059 0.000 0.796 92 K CB 2.006 34.476 32.500 -0.049 0.000 1.216 92 K HN 0.378 nan 8.250 nan 0.000 0.432 93 K N 0.321 120.872 120.400 0.251 0.000 2.187 93 K HA 0.010 4.330 4.320 0.001 0.000 0.247 93 K C 1.315 177.975 176.600 0.099 0.000 1.019 93 K CA 0.343 56.742 56.287 0.187 0.000 0.893 93 K CB 0.596 33.186 32.500 0.149 0.000 1.025 93 K HN 0.709 nan 8.250 nan 0.000 0.500 94 S N 0.539 116.281 115.700 0.070 0.000 2.400 94 S HA -0.196 4.275 4.470 0.001 0.000 0.232 94 S C 1.297 175.919 174.600 0.036 0.000 1.025 94 S CA 1.710 59.937 58.200 0.045 0.000 0.993 94 S CB -0.439 62.780 63.200 0.032 0.000 0.808 94 S HN 0.792 nan 8.310 nan 0.000 0.478 95 D N 0.689 121.112 120.400 0.037 0.000 2.363 95 D HA 0.215 4.855 4.640 0.001 0.000 0.226 95 D C 1.457 177.774 176.300 0.029 0.000 1.020 95 D CA 0.749 54.767 54.000 0.029 0.000 0.892 95 D CB -0.787 40.029 40.800 0.027 0.000 0.900 95 D HN 0.676 nan 8.370 nan 0.000 0.531 96 G N -0.701 108.119 108.800 0.034 0.000 2.195 96 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 96 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 96 G C 0.357 175.273 174.900 0.026 0.000 0.984 96 G CA 0.175 45.289 45.100 0.023 0.000 0.633 96 G HN 0.424 nan 8.290 nan 0.000 0.525 97 S N 3.512 119.239 115.700 0.046 0.000 2.533 97 S HA 0.476 4.946 4.470 0.001 0.000 0.282 97 S C -1.613 173.025 174.600 0.064 0.000 1.304 97 S CA -0.285 57.946 58.200 0.051 0.000 1.063 97 S CB 1.501 64.740 63.200 0.064 0.000 0.881 97 S HN 0.450 nan 8.310 nan 0.000 0.493 98 P HA 0.336 nan 4.420 nan 0.000 0.275 98 P C -0.878 176.446 177.300 0.041 0.000 1.228 98 P CA -0.412 62.655 63.100 -0.056 0.000 0.786 98 P CB 0.390 32.047 31.700 -0.071 0.000 0.927 99 F N -1.356 118.592 119.950 -0.002 0.000 2.603 99 F HA 0.821 5.348 4.527 0.001 0.000 0.317 99 F C -0.932 174.860 175.800 -0.014 0.000 1.066 99 F CA -0.989 57.008 58.000 -0.007 0.000 0.941 99 F CB 1.248 40.245 39.000 -0.006 0.000 1.291 99 F HN 0.081 nan 8.300 nan 0.000 0.472 100 T N 1.891 116.561 114.554 0.192 0.000 2.928 100 T HA 0.603 4.953 4.350 0.001 0.000 0.296 100 T C -1.371 173.390 174.700 0.102 0.000 1.000 100 T CA -0.621 61.522 62.100 0.072 0.000 0.989 100 T CB 1.708 70.567 68.868 -0.015 0.000 1.005 100 T HN 0.609 nan 8.240 nan 0.000 0.442 101 V N 4.350 124.319 119.914 0.091 0.000 2.409 101 V HA 0.470 4.591 4.120 0.001 0.000 0.291 101 V C -0.164 175.766 176.094 -0.274 0.000 1.020 101 V CA -1.079 61.173 62.300 -0.079 0.000 0.848 101 V CB 1.595 33.456 31.823 0.065 0.000 0.990 101 V HN 0.769 nan 8.190 nan 0.000 0.430 102 N N 3.584 121.836 118.700 -0.747 0.000 2.456 102 N HA 0.648 5.389 4.740 0.001 0.000 0.288 102 N C -1.169 173.569 175.510 -1.286 0.000 1.059 102 N CA -0.077 52.324 53.050 -1.081 0.000 0.946 102 N CB 1.963 39.234 38.487 -2.026 0.000 1.150 102 N HN 0.471 nan 8.380 nan 0.000 0.479 103 F N -0.575 119.013 119.950 -0.603 0.000 2.576 103 F HA 0.567 5.094 4.527 0.001 0.000 0.313 103 F C 0.770 176.468 175.800 -0.170 0.000 1.078 103 F CA -0.836 56.976 58.000 -0.313 0.000 0.921 103 F CB 2.307 41.223 39.000 -0.139 0.000 1.232 103 F HN 0.341 nan 8.300 nan 0.000 0.459 104 G N 2.011 110.870 108.800 0.099 0.000 2.542 104 G HA2 0.767 4.727 3.960 0.001 0.000 0.311 104 G HA3 0.767 4.727 3.960 0.001 0.000 0.311 104 G C -1.656 173.297 174.900 0.088 0.000 1.298 104 G CA -0.652 44.438 45.100 -0.016 0.000 0.973 104 G HN 0.546 nan 8.290 nan 0.000 0.487 105 I N 1.265 121.991 120.570 0.260 0.000 2.466 105 I HA 0.411 4.581 4.170 0.001 0.000 0.289 105 I C -0.581 175.670 176.117 0.223 0.000 1.026 105 I CA -1.049 60.360 61.300 0.182 0.000 1.078 105 I CB 2.427 40.503 38.000 0.126 0.000 1.249 105 I HN 0.145 nan 8.210 nan 0.000 0.429 106 V N 6.301 126.242 119.914 0.046 0.000 2.555 106 V HA 0.688 4.809 4.120 0.001 0.000 0.302 106 V C -0.070 175.969 176.094 -0.092 0.000 1.038 106 V CA -0.749 61.526 62.300 -0.042 0.000 0.887 106 V CB 1.851 33.514 31.823 -0.267 0.000 0.991 106 V HN 0.556 nan 8.190 nan 0.000 0.434 107 V N 1.022 120.923 119.914 -0.021 0.000 3.126 107 V HA 1.088 5.209 4.120 0.001 0.000 0.314 107 V C -0.311 175.815 176.094 0.053 0.000 1.138 107 V CA -0.441 61.859 62.300 -0.000 0.000 1.034 107 V CB 2.072 33.930 31.823 0.059 0.000 1.075 107 V HN 1.231 nan 8.190 nan 0.000 0.442 108 S N 0.275 115.993 115.700 0.031 0.000 2.565 108 S HA 0.770 5.240 4.470 0.001 0.000 0.269 108 S C -1.309 173.159 174.600 -0.221 0.000 1.153 108 S CA -0.547 57.632 58.200 -0.035 0.000 0.835 108 S CB 2.006 65.193 63.200 -0.022 0.000 1.122 108 S HN 1.460 nan 8.310 nan 0.000 0.462 109 E N 0.687 120.623 120.200 -0.439 0.000 2.241 109 E HA 0.456 4.807 4.350 0.001 0.000 0.263 109 E C -0.605 175.842 176.600 -0.256 0.000 0.882 109 E CA -0.559 55.509 56.400 -0.553 0.000 0.769 109 E CB 1.409 30.327 29.700 -1.302 0.000 1.185 109 E HN 0.674 nan 8.360 nan 0.000 0.415 110 D N 3.346 123.686 120.400 -0.099 0.000 2.339 110 D HA 0.193 4.833 4.640 0.001 0.000 0.217 110 D C 0.932 177.259 176.300 0.045 0.000 1.050 110 D CA 0.366 54.376 54.000 0.017 0.000 0.856 110 D CB 0.241 41.097 40.800 0.094 0.000 0.922 110 D HN 0.661 nan 8.370 nan 0.000 0.518 111 G N 0.012 108.792 108.800 -0.033 0.000 2.167 111 G HA2 -0.222 3.738 3.960 0.001 0.000 0.194 111 G HA3 -0.222 3.738 3.960 0.001 0.000 0.194 111 G C 0.435 175.179 174.900 -0.261 0.000 1.027 111 G CA 0.046 45.069 45.100 -0.129 0.000 0.717 111 G HN 0.500 nan 8.290 nan 0.000 0.501 112 H N -0.283 118.766 119.070 -0.036 0.000 3.241 112 H HA 0.210 4.767 4.556 0.001 0.000 0.260 112 H C 0.925 176.249 175.328 -0.007 0.000 1.084 112 H CA 1.138 57.177 56.048 -0.015 0.000 1.203 112 H CB 1.363 31.118 29.762 -0.010 0.000 1.524 112 H HN 0.696 nan 8.280 nan 0.000 0.521 113 D N -1.290 119.161 120.400 0.084 0.000 3.435 113 D HA 0.075 4.715 4.640 0.001 0.000 0.352 113 D C -0.151 176.188 176.300 0.065 0.000 1.460 113 D CA -0.502 53.537 54.000 0.066 0.000 0.935 113 D CB 0.306 41.149 40.800 0.072 0.000 1.468 113 D HN -0.195 nan 8.370 nan 0.000 0.573 114 S N -0.758 115.002 115.700 0.100 0.000 2.664 114 S HA 0.159 4.630 4.470 0.001 0.000 0.245 114 S C 0.281 175.031 174.600 0.249 0.000 1.019 114 S CA 0.058 58.373 58.200 0.191 0.000 0.996 114 S CB -0.118 63.173 63.200 0.151 0.000 0.878 114 S HN 0.542 nan 8.310 nan 0.000 0.493 115 D N 0.513 121.009 120.400 0.159 0.000 2.289 115 D HA -0.113 4.527 4.640 0.001 0.000 0.207 115 D C 0.142 176.573 176.300 0.218 0.000 0.966 115 D CA 0.233 54.322 54.000 0.149 0.000 0.868 115 D CB -0.540 40.310 40.800 0.083 0.000 0.943 115 D HN 0.293 nan 8.370 nan 0.000 0.514 116 Y N 0.465 120.775 120.300 0.017 0.000 3.721 116 Y HA -0.274 4.276 4.550 0.001 0.000 0.218 116 Y C 0.443 176.338 175.900 -0.009 0.000 1.188 116 Y CA 0.827 58.931 58.100 0.006 0.000 1.607 116 Y CB -2.428 36.034 38.460 0.004 0.000 1.496 116 Y HN 0.401 nan 8.280 nan 0.000 0.626 117 N N -2.395 116.336 118.700 0.050 0.000 2.238 117 N HA 0.091 4.831 4.740 0.001 0.000 0.235 117 N C 0.600 176.086 175.510 -0.041 0.000 1.209 117 N CA 0.444 53.502 53.050 0.012 0.000 0.879 117 N CB 0.299 38.812 38.487 0.043 0.000 1.136 117 N HN 0.192 nan 8.380 nan 0.000 0.517 118 D N 0.761 121.131 120.400 -0.050 0.000 2.091 118 D HA 0.041 4.682 4.640 0.001 0.000 0.199 118 D C 0.647 176.910 176.300 -0.061 0.000 0.980 118 D CA 1.369 55.342 54.000 -0.045 0.000 0.831 118 D CB -0.254 40.522 40.800 -0.040 0.000 0.987 118 D HN 0.395 nan 8.370 nan 0.000 0.460 119 G N 0.235 108.991 108.800 -0.073 0.000 2.487 119 G HA2 0.596 4.556 3.960 0.001 0.000 0.314 119 G HA3 0.596 4.556 3.960 0.001 0.000 0.314 119 G C -0.674 174.120 174.900 -0.176 0.000 1.267 119 G CA -0.415 44.637 45.100 -0.080 0.000 0.937 119 G HN 0.012 nan 8.290 nan 0.000 0.481 120 I N 1.858 122.218 120.570 -0.349 0.000 2.545 120 I HA 0.445 4.615 4.170 0.001 0.000 0.292 120 I C -0.661 175.187 176.117 -0.449 0.000 1.040 120 I CA -1.151 59.853 61.300 -0.494 0.000 1.068 120 I CB 2.604 40.065 38.000 -0.898 0.000 1.251 120 I HN 0.089 nan 8.210 nan 0.000 0.424 121 V N 6.292 125.969 119.914 -0.395 0.000 2.588 121 V HA 0.439 4.560 4.120 0.001 0.000 0.304 121 V C -0.322 175.640 176.094 -0.219 0.000 1.042 121 V CA -0.723 61.322 62.300 -0.425 0.000 0.877 121 V CB 2.270 33.640 31.823 -0.755 0.000 0.996 121 V HN 0.394 nan 8.190 nan 0.000 0.425 122 V N 6.002 125.880 119.914 -0.059 0.000 2.384 122 V HA 0.499 4.619 4.120 0.001 0.000 0.287 122 V C -0.162 175.994 176.094 0.104 0.000 1.020 122 V CA -0.482 61.866 62.300 0.081 0.000 0.850 122 V CB 1.567 33.513 31.823 0.204 0.000 0.987 122 V HN 0.631 nan 8.190 nan 0.000 0.436 123 L N 4.518 125.811 121.223 0.117 0.000 2.322 123 L HA 0.688 5.029 4.340 0.001 0.000 0.279 123 L C -0.161 176.826 176.870 0.195 0.000 1.036 123 L CA -0.313 54.650 54.840 0.205 0.000 0.807 123 L CB 1.528 43.640 42.059 0.089 0.000 1.226 123 L HN 0.568 nan 8.230 nan 0.000 0.433 124 Q N 3.148 123.079 119.800 0.218 0.000 2.315 124 Q HA 0.415 4.755 4.340 0.001 0.000 0.273 124 Q C -2.085 174.021 176.000 0.177 0.000 1.053 124 Q CA -0.564 55.157 55.803 -0.136 0.000 0.817 124 Q CB 3.059 31.620 28.738 -0.294 0.000 1.326 124 Q HN 0.678 nan 8.270 nan 0.000 0.423 125 W N 2.768 123.918 121.300 -0.249 0.000 3.146 125 W HA 0.733 5.393 4.660 0.001 0.000 0.319 125 W C -2.984 173.456 176.519 -0.131 0.000 1.258 125 W CA -1.673 55.607 57.345 -0.108 0.000 1.189 125 W CB 0.299 29.749 29.460 -0.017 0.000 1.412 125 W HN 0.334 nan 8.180 nan 0.000 0.567 126 P HA 0.336 nan 4.420 nan 0.000 0.274 126 P C -0.273 177.078 177.300 0.086 0.000 1.256 126 P CA -0.045 63.161 63.100 0.177 0.000 0.795 126 P CB 1.840 33.617 31.700 0.128 0.000 1.038 127 I N -2.845 117.783 120.570 0.096 0.000 3.540 127 I HA 0.931 5.101 4.170 0.001 0.000 0.288 127 I C -0.067 176.070 176.117 0.032 0.000 1.169 127 I CA -1.093 60.238 61.300 0.052 0.000 1.038 127 I CB 1.669 39.705 38.000 0.059 0.000 1.338 127 I HN 0.434 nan 8.210 nan 0.000 0.507 128 G N 0.000 108.812 108.800 0.019 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 128 G CA 0.000 45.107 45.100 0.012 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925