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 3bp9_1_U DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR XXXXXXXXXX XEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.669 177.300 -1.052 0.000 1.155 1 P CA 0.000 62.242 63.100 -1.430 0.000 0.800 1 P CB 0.000 30.376 31.700 -2.207 0.000 0.726 2 L N 1.407 122.323 121.223 -0.511 0.000 2.386 2 L HA 0.836 5.176 4.340 0.000 0.000 0.271 2 L C -0.244 176.663 176.870 0.061 0.000 0.993 2 L CA -0.729 54.000 54.840 -0.185 0.000 0.819 2 L CB 2.020 43.946 42.059 -0.222 0.000 1.294 2 L HN 0.500 nan 8.230 nan 0.000 0.414 3 R N 2.041 122.655 120.500 0.189 0.000 2.831 3 R HA 0.622 4.962 4.340 0.000 0.000 0.266 3 R C -1.282 175.056 176.300 0.064 0.000 1.051 3 R CA -1.062 55.105 56.100 0.111 0.000 0.943 3 R CB 0.423 30.789 30.300 0.111 0.000 1.228 3 R HN 0.332 nan 8.270 nan 0.000 0.467 4 L N 1.288 122.535 121.223 0.040 0.000 2.477 4 L HA 0.462 4.802 4.340 0.000 0.000 0.272 4 L C 0.479 177.361 176.870 0.019 0.000 1.157 4 L CA 1.096 55.956 54.840 0.033 0.000 0.889 4 L CB 0.433 42.505 42.059 0.022 0.000 1.158 4 L HN 0.866 nan 8.230 nan 0.000 0.473 5 G N 2.792 111.609 108.800 0.029 0.000 2.537 5 G HA2 0.418 4.378 3.960 0.000 0.000 0.297 5 G HA3 0.418 4.378 3.960 0.000 0.000 0.297 5 G C 0.846 175.750 174.900 0.007 0.000 1.310 5 G CA -0.183 44.925 45.100 0.014 0.000 1.027 5 G HN 0.871 nan 8.290 nan 0.000 0.505 6 G N 0.813 109.612 108.800 -0.002 0.000 2.514 6 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 6 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 6 G C 1.581 176.486 174.900 0.009 0.000 1.198 6 G CA 1.423 46.523 45.100 -0.001 0.000 0.780 6 G HN 0.756 nan 8.290 nan 0.000 0.565 7 N N 1.354 120.064 118.700 0.017 0.000 2.651 7 N HA 0.056 4.796 4.740 0.000 0.000 0.193 7 N C 1.579 177.104 175.510 0.026 0.000 1.149 7 N CA 1.530 54.593 53.050 0.022 0.000 0.933 7 N CB -0.808 37.697 38.487 0.029 0.000 0.974 7 N HN 0.913 nan 8.380 nan 0.000 0.448 8 G N -1.475 107.341 108.800 0.026 0.000 2.143 8 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 8 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 8 G C -0.366 174.559 174.900 0.043 0.000 0.991 8 G CA 0.328 45.446 45.100 0.029 0.000 0.689 8 G HN 0.502 nan 8.290 nan 0.000 0.522 9 Q N -1.057 118.778 119.800 0.058 0.000 2.359 9 Q HA 0.674 5.015 4.340 0.000 0.000 0.275 9 Q C 0.225 176.293 176.000 0.113 0.000 1.082 9 Q CA -0.960 54.895 55.803 0.088 0.000 0.849 9 Q CB 1.608 30.403 28.738 0.095 0.000 1.377 9 Q HN 0.234 nan 8.270 nan 0.000 0.452 10 L N 1.403 122.723 121.223 0.161 0.000 2.410 10 L HA 0.128 4.469 4.340 0.000 0.000 0.273 10 L C 0.557 177.534 176.870 0.178 0.000 1.144 10 L CA 0.619 55.543 54.840 0.140 0.000 0.863 10 L CB 0.116 42.255 42.059 0.133 0.000 1.140 10 L HN 0.375 nan 8.230 nan 0.000 0.463 11 Q N 2.593 122.462 119.800 0.115 0.000 2.245 11 Q HA 0.289 4.629 4.340 0.000 0.000 0.256 11 Q C -1.649 174.450 176.000 0.164 0.000 0.942 11 Q CA -0.781 55.120 55.803 0.164 0.000 0.896 11 Q CB 1.480 30.294 28.738 0.126 0.000 1.272 11 Q HN 0.585 nan 8.270 nan 0.000 0.442 12 Y N 3.969 124.327 120.300 0.095 0.000 2.360 12 Y HA 0.523 5.073 4.550 0.001 0.000 0.337 12 Y C -1.516 174.539 175.900 0.258 0.000 1.039 12 Y CA -0.606 57.522 58.100 0.047 0.000 1.109 12 Y CB 0.845 39.291 38.460 -0.023 0.000 1.201 12 Y HN 0.733 nan 8.280 nan 0.000 0.458 13 W N 7.073 127.931 121.300 -0.736 0.000 3.107 13 W HA 0.800 5.460 4.660 0.000 0.000 0.331 13 W C -3.397 172.614 176.519 -0.846 0.000 1.204 13 W CA -2.670 54.360 57.345 -0.525 0.000 1.184 13 W CB 1.000 30.317 29.460 -0.239 0.000 1.421 13 W HN 0.371 nan 8.180 nan 0.000 0.544 14 P HA 0.282 nan 4.420 nan 0.000 0.282 14 P C -0.692 176.379 177.300 -0.381 0.000 1.249 14 P CA -0.220 62.649 63.100 -0.385 0.000 0.806 14 P CB 0.654 32.389 31.700 0.058 0.000 0.984 15 F N 0.504 120.265 119.950 -0.315 0.000 2.635 15 F HA -0.046 4.482 4.527 0.000 0.000 0.379 15 F C 1.674 177.424 175.800 -0.084 0.000 1.094 15 F CA 0.530 58.426 58.000 -0.173 0.000 1.300 15 F CB 0.179 39.091 39.000 -0.146 0.000 1.035 15 F HN 0.254 nan 8.300 nan 0.000 0.581 16 S N 1.725 117.536 115.700 0.185 0.000 2.562 16 S HA 0.168 4.638 4.470 0.000 0.000 0.275 16 S C 1.085 175.641 174.600 -0.072 0.000 1.281 16 S CA -0.364 57.876 58.200 0.067 0.000 1.045 16 S CB 1.545 64.784 63.200 0.065 0.000 0.962 16 S HN 0.769 nan 8.310 nan 0.000 0.503 17 S N 3.846 119.495 115.700 -0.086 0.000 2.365 17 S HA -0.178 4.292 4.470 0.000 0.000 0.225 17 S C 1.935 176.388 174.600 -0.245 0.000 1.039 17 S CA 1.617 59.685 58.200 -0.220 0.000 1.033 17 S CB -1.495 61.698 63.200 -0.011 0.000 0.887 17 S HN 0.759 nan 8.310 nan 0.000 0.447 18 S N 2.309 117.945 115.700 -0.106 0.000 2.381 18 S HA -0.192 4.278 4.470 0.000 0.000 0.230 18 S C 1.623 176.036 174.600 -0.313 0.000 1.052 18 S CA 1.743 59.873 58.200 -0.117 0.000 1.068 18 S CB -0.802 62.346 63.200 -0.086 0.000 0.918 18 S HN 0.594 nan 8.310 nan 0.000 0.448 19 D N 0.895 120.998 120.400 -0.495 0.000 2.144 19 D HA 0.016 4.656 4.640 0.000 0.000 0.200 19 D C 1.932 177.433 176.300 -1.331 0.000 0.978 19 D CA 0.638 53.996 54.000 -1.069 0.000 0.833 19 D CB -0.247 39.865 40.800 -1.147 0.000 0.961 19 D HN 0.321 nan 8.370 nan 0.000 0.470 20 L N -0.394 120.341 121.223 -0.813 0.000 2.007 20 L HA -0.157 4.183 4.340 0.000 0.000 0.205 20 L C 2.495 179.171 176.870 -0.323 0.000 1.073 20 L CA 1.055 55.566 54.840 -0.548 0.000 0.744 20 L CB -0.627 41.035 42.059 -0.661 0.000 0.898 20 L HN 0.091 nan 8.230 nan 0.000 0.435 21 Y N -0.063 120.134 120.300 -0.171 0.000 2.274 21 Y HA -0.216 4.335 4.550 0.000 0.000 0.290 21 Y C 2.517 178.362 175.900 -0.092 0.000 1.145 21 Y CA 0.592 58.633 58.100 -0.097 0.000 1.203 21 Y CB -0.339 38.074 38.460 -0.080 0.000 0.984 21 Y HN 0.309 nan 8.280 nan 0.000 0.533 22 N N -0.633 118.031 118.700 -0.060 0.000 2.084 22 N HA -0.182 4.558 4.740 0.000 0.000 0.190 22 N C 1.398 176.936 175.510 0.048 0.000 1.030 22 N CA 1.264 54.279 53.050 -0.058 0.000 0.849 22 N CB -0.666 37.720 38.487 -0.167 0.000 1.012 22 N HN 0.367 nan 8.380 nan 0.000 0.423 23 W N 1.877 123.167 121.300 -0.016 0.000 2.350 23 W HA -0.047 4.613 4.660 0.000 0.000 0.289 23 W C 2.225 178.735 176.519 -0.015 0.000 1.215 23 W CA 0.608 57.933 57.345 -0.033 0.000 1.236 23 W CB -0.807 28.596 29.460 -0.094 0.000 1.130 23 W HN 0.228 nan 8.180 nan 0.000 0.541 24 K N 0.438 120.960 120.400 0.204 0.000 1.991 24 K HA -0.127 4.193 4.320 0.000 0.000 0.207 24 K C 1.511 178.178 176.600 0.111 0.000 1.045 24 K CA 1.454 57.826 56.287 0.143 0.000 0.937 24 K CB -0.309 32.282 32.500 0.151 0.000 0.720 24 K HN -0.138 nan 8.250 nan 0.000 0.438 25 N N 1.270 120.032 118.700 0.102 0.000 2.609 25 N HA -0.083 4.657 4.740 0.000 0.000 0.190 25 N C 0.201 175.751 175.510 0.067 0.000 1.157 25 N CA 0.680 53.772 53.050 0.070 0.000 0.918 25 N CB 0.027 38.545 38.487 0.053 0.000 0.978 25 N HN 0.274 nan 8.380 nan 0.000 0.448 26 N N 0.150 118.904 118.700 0.090 0.000 2.197 26 N HA 0.121 4.861 4.740 0.000 0.000 0.228 26 N C -0.752 174.807 175.510 0.081 0.000 1.212 26 N CA -0.049 53.051 53.050 0.083 0.000 0.883 26 N CB 0.752 39.299 38.487 0.099 0.000 1.107 26 N HN 0.148 nan 8.380 nan 0.000 0.519 27 N N 0.990 119.738 118.700 0.080 0.000 2.284 27 N HA 0.385 5.125 4.740 0.000 0.000 0.289 27 N C -2.605 172.938 175.510 0.056 0.000 1.179 27 N CA -0.864 52.225 53.050 0.065 0.000 0.774 27 N CB 2.584 41.112 38.487 0.069 0.000 1.548 27 N HN -0.105 nan 8.380 nan 0.000 0.473 28 P HA -0.027 nan 4.420 nan 0.000 0.273 28 P C 0.223 177.559 177.300 0.060 0.000 1.252 28 P CA -0.047 63.078 63.100 0.042 0.000 0.809 28 P CB 0.262 31.978 31.700 0.027 0.000 1.017 29 S N -0.929 114.808 115.700 0.062 0.000 2.634 29 S HA 0.108 4.578 4.470 0.000 0.000 0.261 29 S C 1.117 175.800 174.600 0.139 0.000 1.271 29 S CA -0.416 57.843 58.200 0.097 0.000 0.985 29 S CB -0.167 63.084 63.200 0.085 0.000 0.968 29 S HN 0.328 nan 8.310 nan 0.000 0.568 30 F N 1.568 121.513 119.950 -0.008 0.000 2.095 30 F HA -0.071 4.457 4.527 0.000 0.000 0.298 30 F C 2.671 178.464 175.800 -0.011 0.000 1.104 30 F CA 2.072 60.064 58.000 -0.013 0.000 1.232 30 F CB -1.096 37.894 39.000 -0.016 0.000 0.987 30 F HN 0.636 nan 8.300 nan 0.000 0.475 31 S N -0.189 115.533 115.700 0.037 0.000 2.345 31 S HA -0.194 4.277 4.470 0.000 0.000 0.220 31 S C 1.850 176.397 174.600 -0.089 0.000 1.031 31 S CA 1.397 59.556 58.200 -0.068 0.000 0.996 31 S CB -0.383 62.823 63.200 0.009 0.000 0.882 31 S HN 0.445 nan 8.310 nan 0.000 0.445 32 E N 0.409 120.587 120.200 -0.038 0.000 2.114 32 E HA -0.160 4.190 4.350 0.000 0.000 0.199 32 E C 0.190 176.752 176.600 -0.063 0.000 1.008 32 E CA 1.318 57.696 56.400 -0.037 0.000 0.810 32 E CB 0.100 29.795 29.700 -0.010 0.000 0.739 32 E HN 0.286 nan 8.360 nan 0.000 0.456 33 D N -2.335 118.014 120.400 -0.084 0.000 2.349 33 D HA 0.028 4.668 4.640 0.000 0.000 0.224 33 D C -2.358 173.868 176.300 -0.122 0.000 1.323 33 D CA -1.103 52.837 54.000 -0.098 0.000 0.917 33 D CB 0.887 41.657 40.800 -0.049 0.000 1.524 33 D HN -0.212 nan 8.370 nan 0.000 0.505 34 P HA 0.074 nan 4.420 nan 0.000 0.222 34 P C 1.559 178.813 177.300 -0.077 0.000 1.153 34 P CA 0.632 63.493 63.100 -0.398 0.000 0.798 34 P CB 0.258 31.274 31.700 -1.140 0.000 0.796 35 G N 1.163 109.913 108.800 -0.082 0.000 2.475 35 G HA2 -0.251 3.710 3.960 0.000 0.000 0.220 35 G HA3 -0.251 3.710 3.960 0.000 0.000 0.220 35 G C 1.685 176.592 174.900 0.011 0.000 1.125 35 G CA 0.744 45.834 45.100 -0.018 0.000 0.755 35 G HN 0.210 nan 8.290 nan 0.000 0.565 36 K N 0.084 120.490 120.400 0.011 0.000 1.967 36 K HA 0.091 4.411 4.320 0.000 0.000 0.212 36 K C 2.557 179.177 176.600 0.034 0.000 1.044 36 K CA 0.643 56.942 56.287 0.020 0.000 0.942 36 K CB -0.963 31.549 32.500 0.021 0.000 0.726 36 K HN 0.307 nan 8.250 nan 0.000 0.440 37 L N 1.319 122.588 121.223 0.077 0.000 2.127 37 L HA -0.178 4.162 4.340 0.000 0.000 0.211 37 L C 2.383 179.281 176.870 0.046 0.000 1.089 37 L CA 1.237 56.118 54.840 0.069 0.000 0.757 37 L CB -0.512 41.626 42.059 0.131 0.000 0.899 37 L HN 0.299 nan 8.230 nan 0.000 0.434 38 T N -0.513 114.115 114.554 0.124 0.000 2.821 38 T HA -0.129 4.222 4.350 0.000 0.000 0.267 38 T C 1.958 176.665 174.700 0.011 0.000 1.046 38 T CA 1.124 63.278 62.100 0.089 0.000 1.139 38 T CB -0.151 68.826 68.868 0.181 0.000 0.871 38 T HN 0.462 nan 8.240 nan 0.000 0.454 39 A N 1.350 124.173 122.820 0.005 0.000 1.877 39 A HA 0.018 4.339 4.320 0.000 0.000 0.216 39 A C 2.283 179.828 177.584 -0.064 0.000 1.186 39 A CA 1.336 53.361 52.037 -0.020 0.000 0.620 39 A CB -0.902 18.092 19.000 -0.011 0.000 0.822 39 A HN 0.489 nan 8.150 nan 0.000 0.443 40 L N -0.474 120.691 121.223 -0.096 0.000 2.046 40 L HA -0.134 4.206 4.340 0.000 0.000 0.208 40 L C 2.364 179.060 176.870 -0.291 0.000 1.077 40 L CA 1.532 56.249 54.840 -0.204 0.000 0.747 40 L CB -0.225 41.690 42.059 -0.240 0.000 0.896 40 L HN 0.437 nan 8.230 nan 0.000 0.432 41 I N -0.131 120.303 120.570 -0.227 0.000 2.142 41 I HA -0.321 3.849 4.170 0.000 0.000 0.240 41 I C 2.529 178.550 176.117 -0.160 0.000 1.078 41 I CA 1.724 62.883 61.300 -0.235 0.000 1.343 41 I CB -0.485 37.415 38.000 -0.168 0.000 1.046 41 I HN 0.435 nan 8.210 nan 0.000 0.405 42 E N 0.686 120.829 120.200 -0.095 0.000 2.108 42 E HA -0.318 4.032 4.350 0.000 0.000 0.203 42 E C 2.259 178.829 176.600 -0.050 0.000 1.022 42 E CA 2.175 58.544 56.400 -0.050 0.000 0.823 42 E CB -0.057 29.627 29.700 -0.027 0.000 0.744 42 E HN 0.298 nan 8.360 nan 0.000 0.456 43 S N -0.847 114.809 115.700 -0.074 0.000 2.356 43 S HA -0.118 4.352 4.470 0.000 0.000 0.223 43 S C 1.972 176.559 174.600 -0.021 0.000 1.032 43 S CA 1.157 59.330 58.200 -0.045 0.000 1.005 43 S CB -0.130 63.038 63.200 -0.054 0.000 0.867 43 S HN 0.262 nan 8.310 nan 0.000 0.449 44 V N 2.633 122.468 119.914 -0.131 0.000 2.490 44 V HA -0.150 3.970 4.120 0.000 0.000 0.250 44 V C 2.241 178.361 176.094 0.044 0.000 1.061 44 V CA 1.411 63.646 62.300 -0.108 0.000 1.064 44 V CB -0.765 30.694 31.823 -0.607 0.000 0.670 44 V HN 0.475 nan 8.190 nan 0.000 0.461 45 L N -0.096 121.124 121.223 -0.005 0.000 2.081 45 L HA -0.209 4.132 4.340 0.000 0.000 0.212 45 L C 2.530 179.443 176.870 0.072 0.000 1.080 45 L CA 2.116 56.984 54.840 0.046 0.000 0.754 45 L CB -1.143 40.937 42.059 0.034 0.000 0.893 45 L HN 0.421 nan 8.230 nan 0.000 0.433 46 T N -1.611 112.983 114.554 0.066 0.000 2.781 46 T HA -0.121 4.229 4.350 0.000 0.000 0.252 46 T C 1.930 176.677 174.700 0.078 0.000 1.039 46 T CA 1.676 63.813 62.100 0.062 0.000 1.147 46 T CB -0.497 68.397 68.868 0.043 0.000 0.865 46 T HN 0.494 nan 8.240 nan 0.000 0.423 47 T N 0.276 114.901 114.554 0.119 0.000 2.867 47 T HA -0.130 4.220 4.350 0.000 0.000 0.268 47 T C 1.456 176.146 174.700 -0.017 0.000 1.057 47 T CA 1.282 63.426 62.100 0.073 0.000 1.136 47 T CB -0.423 68.503 68.868 0.096 0.000 0.874 47 T HN 0.484 nan 8.240 nan 0.000 0.466 48 H N 0.320 119.413 119.070 0.039 0.000 2.755 48 H HA 0.431 4.987 4.556 0.000 0.000 0.273 48 H C 0.466 175.699 175.328 -0.159 0.000 1.055 48 H CA -0.477 55.542 56.048 -0.049 0.000 1.191 48 H CB 0.038 29.789 29.762 -0.017 0.000 1.536 48 H HN 0.337 nan 8.280 nan 0.000 0.529 49 Q N 1.147 120.972 119.800 0.042 0.000 2.417 49 Q HA -0.134 4.206 4.340 0.000 0.000 0.350 49 Q C -2.327 173.635 176.000 -0.064 0.000 1.364 49 Q CA -0.199 55.602 55.803 -0.003 0.000 1.024 49 Q CB -0.697 28.030 28.738 -0.018 0.000 1.235 49 Q HN 0.417 nan 8.270 nan 0.000 0.388 50 P HA -0.054 nan 4.420 nan 0.000 0.269 50 P C 0.562 177.866 177.300 0.006 0.000 1.209 50 P CA 0.293 63.345 63.100 -0.080 0.000 0.776 50 P CB 0.736 32.469 31.700 0.055 0.000 0.876 51 T N -0.493 114.079 114.554 0.031 0.000 2.887 51 T HA -0.057 4.293 4.350 0.000 0.000 0.371 51 T C 0.943 175.716 174.700 0.122 0.000 1.126 51 T CA -0.054 62.133 62.100 0.145 0.000 1.043 51 T CB -0.282 68.716 68.868 0.216 0.000 1.362 51 T HN 0.536 nan 8.240 nan 0.000 0.525 52 W N 0.755 122.001 121.300 -0.090 0.000 2.441 52 W HA 0.065 4.726 4.660 0.001 0.000 0.302 52 W C 1.691 178.090 176.519 -0.200 0.000 1.191 52 W CA 1.427 58.579 57.345 -0.321 0.000 1.327 52 W CB -0.467 28.662 29.460 -0.551 0.000 1.128 52 W HN 0.795 nan 8.180 nan 0.000 0.522 53 D N 0.720 121.227 120.400 0.178 0.000 2.078 53 D HA -0.252 4.388 4.640 0.000 0.000 0.193 53 D C 1.623 177.880 176.300 -0.073 0.000 0.990 53 D CA 2.075 56.099 54.000 0.039 0.000 0.827 53 D CB -0.863 40.052 40.800 0.191 0.000 0.975 53 D HN 0.005 nan 8.370 nan 0.000 0.451 54 D N 0.137 120.578 120.400 0.067 0.000 2.347 54 D HA -0.234 4.406 4.640 0.000 0.000 0.189 54 D C 2.136 178.525 176.300 0.148 0.000 1.020 54 D CA 1.130 55.233 54.000 0.173 0.000 0.875 54 D CB -0.850 39.977 40.800 0.044 0.000 0.928 54 D HN 0.295 nan 8.370 nan 0.000 0.454 55 C N 0.575 119.843 119.300 -0.053 0.000 2.413 55 C HA -0.133 4.327 4.460 0.000 0.000 0.276 55 C C 2.608 177.470 174.990 -0.214 0.000 1.248 55 C CA 0.422 59.370 59.018 -0.117 0.000 1.742 55 C CB -0.807 26.837 27.740 -0.160 0.000 2.017 55 C HN 0.376 nan 8.230 nan 0.000 0.481 56 Q N 0.811 120.379 119.800 -0.387 0.000 2.135 56 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 56 Q C 2.093 177.985 176.000 -0.180 0.000 0.981 56 Q CA 1.569 57.168 55.803 -0.341 0.000 0.856 56 Q CB -0.613 27.857 28.738 -0.446 0.000 0.902 56 Q HN 0.756 nan 8.270 nan 0.000 0.425 57 Q N -0.065 119.660 119.800 -0.125 0.000 2.083 57 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 57 Q C 2.340 178.221 176.000 -0.197 0.000 0.969 57 Q CA 0.610 56.340 55.803 -0.121 0.000 0.838 57 Q CB -0.075 28.628 28.738 -0.059 0.000 0.900 57 Q HN 0.310 nan 8.270 nan 0.000 0.436 58 L N 0.596 121.686 121.223 -0.221 0.000 2.012 58 L HA -0.229 4.112 4.340 0.000 0.000 0.210 58 L C 2.333 179.106 176.870 -0.163 0.000 1.073 58 L CA 1.205 55.906 54.840 -0.232 0.000 0.748 58 L CB -0.370 41.570 42.059 -0.200 0.000 0.891 58 L HN 0.299 nan 8.230 nan 0.000 0.431 59 L N -1.083 120.056 121.223 -0.141 0.000 2.027 59 L HA -0.107 4.233 4.340 0.000 0.000 0.206 59 L C 2.674 179.484 176.870 -0.101 0.000 1.074 59 L CA 1.371 56.137 54.840 -0.124 0.000 0.745 59 L CB -1.422 40.572 42.059 -0.108 0.000 0.898 59 L HN 0.310 nan 8.230 nan 0.000 0.433 60 G N -0.506 108.237 108.800 -0.095 0.000 2.485 60 G HA2 -0.230 3.730 3.960 0.000 0.000 0.221 60 G HA3 -0.230 3.730 3.960 0.000 0.000 0.221 60 G C 1.483 176.360 174.900 -0.039 0.000 1.115 60 G CA 1.630 46.693 45.100 -0.061 0.000 0.751 60 G HN 0.403 nan 8.290 nan 0.000 0.567 61 T N -0.040 114.480 114.554 -0.056 0.000 3.026 61 T HA 0.232 4.582 4.350 0.000 0.000 0.245 61 T C 2.288 176.990 174.700 0.003 0.000 1.004 61 T CA -0.196 61.896 62.100 -0.013 0.000 1.069 61 T CB 0.053 68.886 68.868 -0.059 0.000 1.005 61 T HN 0.114 nan 8.240 nan 0.000 0.472 62 L N 0.289 121.492 121.223 -0.034 0.000 2.179 62 L HA 0.278 4.619 4.340 0.000 0.000 0.208 62 L C 0.519 177.379 176.870 -0.016 0.000 1.096 62 L CA 0.861 55.691 54.840 -0.017 0.000 0.779 62 L CB -0.254 41.771 42.059 -0.056 0.000 0.922 62 L HN 0.177 nan 8.230 nan 0.000 0.443 63 L N -0.333 120.861 121.223 -0.048 0.000 2.334 63 L HA 0.296 4.636 4.340 0.000 0.000 0.273 63 L C 0.512 177.372 176.870 -0.017 0.000 1.013 63 L CA -0.581 54.226 54.840 -0.055 0.000 0.816 63 L CB 2.043 44.018 42.059 -0.139 0.000 1.278 63 L HN 0.040 nan 8.230 nan 0.000 0.431 64 T N -0.948 113.613 114.554 0.011 0.000 2.868 64 T HA 0.183 4.533 4.350 0.000 0.000 0.292 64 T C 1.381 176.085 174.700 0.007 0.000 1.028 64 T CA -0.065 62.045 62.100 0.018 0.000 1.059 64 T CB 1.454 70.344 68.868 0.036 0.000 0.991 64 T HN 0.718 nan 8.240 nan 0.000 0.531 65 G N 1.516 110.321 108.800 0.009 0.000 2.599 65 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 65 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 65 G C 1.179 176.085 174.900 0.010 0.000 1.193 65 G CA 1.334 46.438 45.100 0.008 0.000 0.778 65 G HN 0.868 nan 8.290 nan 0.000 0.589 66 E N 0.762 120.973 120.200 0.019 0.000 2.077 66 E HA -0.030 4.320 4.350 0.000 0.000 0.193 66 E C 2.329 178.951 176.600 0.036 0.000 0.989 66 E CA 1.377 57.793 56.400 0.026 0.000 0.800 66 E CB -0.290 29.429 29.700 0.031 0.000 0.746 66 E HN 0.660 nan 8.360 nan 0.000 0.452 67 E N 0.876 121.104 120.200 0.046 0.000 2.047 67 E HA -0.153 4.197 4.350 0.000 0.000 0.191 67 E C 2.011 178.586 176.600 -0.041 0.000 0.987 67 E CA 0.910 57.349 56.400 0.065 0.000 0.799 67 E CB -0.084 29.683 29.700 0.111 0.000 0.752 67 E HN 0.113 nan 8.360 nan 0.000 0.449 68 K N 0.545 120.911 120.400 -0.058 0.000 2.074 68 K HA -0.251 4.069 4.320 0.000 0.000 0.209 68 K C 2.159 178.729 176.600 -0.049 0.000 1.048 68 K CA 1.401 57.641 56.287 -0.078 0.000 0.926 68 K CB 0.152 32.623 32.500 -0.048 0.000 0.713 68 K HN 0.006 nan 8.250 nan 0.000 0.444 69 Q N 0.325 120.114 119.800 -0.019 0.000 2.083 69 Q HA -0.087 4.254 4.340 0.000 0.000 0.198 69 Q C 2.141 178.131 176.000 -0.015 0.000 0.969 69 Q CA 1.248 57.047 55.803 -0.006 0.000 0.838 69 Q CB -0.274 28.468 28.738 0.007 0.000 0.900 69 Q HN 0.245 nan 8.270 nan 0.000 0.436 70 R N -0.105 120.392 120.500 -0.005 0.000 2.097 70 R HA -0.134 4.206 4.340 0.000 0.000 0.236 70 R C 2.363 178.640 176.300 -0.038 0.000 1.135 70 R CA 1.736 57.836 56.100 0.000 0.000 0.934 70 R CB -0.732 29.599 30.300 0.051 0.000 0.846 70 R HN 0.095 nan 8.270 nan 0.000 0.431 71 V N 0.925 120.797 119.914 -0.070 0.000 2.332 71 V HA -0.260 3.860 4.120 0.000 0.000 0.248 71 V C 2.222 178.224 176.094 -0.154 0.000 1.055 71 V CA 1.744 63.963 62.300 -0.134 0.000 1.038 71 V CB -0.563 31.108 31.823 -0.252 0.000 0.651 71 V HN 0.217 nan 8.190 nan 0.000 0.450 72 L N -0.810 120.348 121.223 -0.109 0.000 1.970 72 L HA -0.186 4.154 4.340 0.000 0.000 0.212 72 L C 2.438 179.167 176.870 -0.236 0.000 1.071 72 L CA 1.829 56.598 54.840 -0.119 0.000 0.751 72 L CB -0.591 41.483 42.059 0.025 0.000 0.889 72 L HN 0.231 nan 8.230 nan 0.000 0.432 73 L N -0.900 120.244 121.223 -0.131 0.000 1.971 73 L HA -0.237 4.103 4.340 0.000 0.000 0.215 73 L C 2.717 179.482 176.870 -0.175 0.000 1.072 73 L CA 1.449 56.215 54.840 -0.123 0.000 0.758 73 L CB -1.067 40.955 42.059 -0.061 0.000 0.889 73 L HN 0.352 nan 8.230 nan 0.000 0.433 74 E N 0.255 120.367 120.200 -0.145 0.000 2.147 74 E HA -0.251 4.099 4.350 0.000 0.000 0.199 74 E C 2.180 178.655 176.600 -0.209 0.000 1.005 74 E CA 1.543 57.863 56.400 -0.134 0.000 0.810 74 E CB -0.319 29.331 29.700 -0.083 0.000 0.736 74 E HN 0.514 nan 8.360 nan 0.000 0.460 75 A N 1.164 123.766 122.820 -0.363 0.000 1.877 75 A HA -0.180 4.140 4.320 0.000 0.000 0.216 75 A C 2.211 179.488 177.584 -0.510 0.000 1.186 75 A CA 1.553 53.260 52.037 -0.550 0.000 0.620 75 A CB -0.425 17.901 19.000 -1.124 0.000 0.822 75 A HN 0.141 nan 8.150 nan 0.000 0.443 76 R N -0.536 119.661 120.500 -0.504 0.000 2.096 76 R HA -0.084 4.256 4.340 0.000 0.000 0.235 76 R C 2.254 178.475 176.300 -0.131 0.000 1.127 76 R CA 1.420 57.365 56.100 -0.258 0.000 0.968 76 R CB -0.251 29.948 30.300 -0.168 0.000 0.861 76 R HN 0.496 nan 8.270 nan 0.000 0.440 77 K N 0.413 120.737 120.400 -0.126 0.000 2.211 77 K HA -0.095 4.226 4.320 0.000 0.000 0.204 77 K C 1.249 177.812 176.600 -0.061 0.000 1.047 77 K CA 1.334 57.576 56.287 -0.075 0.000 0.935 77 K CB 0.069 32.529 32.500 -0.067 0.000 0.728 77 K HN 0.166 nan 8.250 nan 0.000 0.452 78 A N 0.724 123.495 122.820 -0.081 0.000 2.379 78 A HA 0.183 4.503 4.320 0.000 0.000 0.236 78 A C 0.337 177.906 177.584 -0.025 0.000 1.272 78 A CA -0.358 51.649 52.037 -0.050 0.000 0.886 78 A CB 0.229 19.195 19.000 -0.056 0.000 0.962 78 A HN 0.011 nan 8.150 nan 0.000 0.504 79 V N 0.016 119.919 119.914 -0.019 0.000 3.185 79 V HA 0.334 4.455 4.120 0.000 0.000 0.305 79 V C 0.740 176.847 176.094 0.022 0.000 1.090 79 V CA 0.086 62.400 62.300 0.023 0.000 1.107 79 V CB 0.743 32.593 31.823 0.044 0.000 1.061 79 V HN 0.674 nan 8.190 nan 0.000 0.480 93 V N 2.443 122.396 119.914 0.065 0.000 2.546 93 V HA -0.242 3.878 4.120 0.000 0.000 0.254 93 V C 1.834 178.000 176.094 0.119 0.000 1.076 93 V CA 2.537 64.889 62.300 0.087 0.000 1.087 93 V CB -0.468 31.398 31.823 0.072 0.000 0.674 93 V HN 0.357 nan 8.190 nan 0.000 0.470 94 D N 0.202 120.661 120.400 0.098 0.000 2.104 94 D HA -0.176 4.464 4.640 0.000 0.000 0.194 94 D C 2.213 178.577 176.300 0.107 0.000 0.994 94 D CA 1.697 55.761 54.000 0.106 0.000 0.830 94 D CB -0.145 40.691 40.800 0.060 0.000 0.959 94 D HN 0.495 nan 8.370 nan 0.000 0.452 95 A N 0.841 123.706 122.820 0.076 0.000 2.076 95 A HA -0.094 4.226 4.320 0.000 0.000 0.220 95 A C 2.233 179.843 177.584 0.042 0.000 1.160 95 A CA 2.094 54.159 52.037 0.046 0.000 0.653 95 A CB -0.356 18.667 19.000 0.038 0.000 0.801 95 A HN 0.275 nan 8.150 nan 0.000 0.455 96 A N -2.036 120.867 122.820 0.139 0.000 1.855 96 A HA 0.332 4.653 4.320 0.000 0.000 0.213 96 A C 0.931 178.754 177.584 0.397 0.000 1.195 96 A CA 1.049 53.214 52.037 0.214 0.000 0.610 96 A CB -0.133 18.988 19.000 0.201 0.000 0.837 96 A HN 0.662 nan 8.150 nan 0.000 0.444 97 F N 1.385 121.479 119.950 0.240 0.000 2.584 97 F HA 0.356 4.883 4.527 0.000 0.000 0.328 97 F C -2.619 173.377 175.800 0.328 0.000 1.407 97 F CA -2.662 55.536 58.000 0.330 0.000 1.145 97 F CB 1.485 40.538 39.000 0.089 0.000 1.440 97 F HN 0.031 nan 8.300 nan 0.000 0.580 98 P HA 0.064 nan 4.420 nan 0.000 0.269 98 P C 0.501 177.995 177.300 0.324 0.000 1.215 98 P CA 0.055 63.265 63.100 0.184 0.000 0.780 98 P CB 1.496 33.125 31.700 -0.118 0.000 0.898 99 L N -0.341 121.038 121.223 0.261 0.000 2.477 99 L HA 0.221 4.561 4.340 0.000 0.000 0.220 99 L C 1.319 178.365 176.870 0.292 0.000 1.106 99 L CA 0.813 55.843 54.840 0.316 0.000 0.851 99 L CB -0.303 41.887 42.059 0.218 0.000 0.994 99 L HN 0.412 nan 8.230 nan 0.000 0.462 100 E N 0.083 120.334 120.200 0.086 0.000 2.256 100 E HA 0.304 4.654 4.350 0.000 0.000 0.267 100 E C -0.336 175.938 176.600 -0.544 0.000 0.892 100 E CA -0.855 55.505 56.400 -0.066 0.000 0.775 100 E CB 1.403 31.056 29.700 -0.077 0.000 1.207 100 E HN -0.061 nan 8.360 nan 0.000 0.420 101 R N 3.683 123.687 120.500 -0.828 0.000 2.504 101 R HA 0.060 4.400 4.340 0.000 0.000 0.291 101 R C -1.960 173.616 176.300 -1.207 0.000 0.974 101 R CA -0.759 54.360 56.100 -1.636 0.000 1.077 101 R CB 0.210 29.942 30.300 -0.947 0.000 0.926 101 R HN 0.360 nan 8.270 nan 0.000 0.407 102 P HA 0.080 nan 4.420 nan 0.000 0.279 102 P C -1.281 175.405 177.300 -1.022 0.000 1.252 102 P CA -0.398 61.896 63.100 -1.342 0.000 0.811 102 P CB 0.910 31.173 31.700 -2.395 0.000 1.035 103 D N 2.080 122.114 120.400 -0.610 0.000 2.557 103 D HA 0.101 4.741 4.640 0.000 0.000 0.236 103 D C -0.913 175.385 176.300 -0.003 0.000 1.154 103 D CA -0.380 53.453 54.000 -0.279 0.000 0.985 103 D CB -0.178 40.526 40.800 -0.160 0.000 1.010 103 D HN 0.165 nan 8.370 nan 0.000 0.516 104 W N 0.574 121.805 121.300 -0.115 0.000 2.485 104 W HA 0.459 5.119 4.660 0.000 0.000 0.364 104 W C 0.197 176.673 176.519 -0.071 0.000 1.171 104 W CA -0.893 56.421 57.345 -0.053 0.000 1.304 104 W CB 0.731 30.185 29.460 -0.011 0.000 1.335 104 W HN 0.157 nan 8.180 nan 0.000 0.643 105 D N 0.751 121.262 120.400 0.185 0.000 2.473 105 D HA 0.077 4.717 4.640 0.000 0.000 0.253 105 D C 0.387 176.685 176.300 -0.003 0.000 1.233 105 D CA -0.519 53.470 54.000 -0.017 0.000 0.908 105 D CB 0.881 41.651 40.800 -0.051 0.000 1.170 105 D HN 0.317 nan 8.370 nan 0.000 0.558 106 Y N 1.721 122.073 120.300 0.087 0.000 2.574 106 Y HA -0.062 4.488 4.550 0.001 0.000 0.294 106 Y C 2.078 178.006 175.900 0.045 0.000 1.142 106 Y CA 1.145 59.288 58.100 0.073 0.000 1.314 106 Y CB -1.042 37.477 38.460 0.098 0.000 0.991 106 Y HN 0.267 nan 8.280 nan 0.000 0.555 107 T N -1.591 112.945 114.554 -0.030 0.000 2.821 107 T HA -0.099 4.251 4.350 0.000 0.000 0.267 107 T C 1.064 175.779 174.700 0.025 0.000 1.046 107 T CA 0.972 63.084 62.100 0.021 0.000 1.139 107 T CB -1.156 67.680 68.868 -0.055 0.000 0.871 107 T HN 0.531 nan 8.240 nan 0.000 0.454 108 T N 0.384 114.937 114.554 -0.002 0.000 2.909 108 T HA 0.429 4.779 4.350 0.000 0.000 0.286 108 T C 1.440 176.123 174.700 -0.029 0.000 1.002 108 T CA -0.002 62.087 62.100 -0.018 0.000 1.074 108 T CB 1.526 70.374 68.868 -0.033 0.000 0.984 108 T HN 0.336 nan 8.240 nan 0.000 0.495 109 T N -0.141 114.387 114.554 -0.042 0.000 2.995 109 T HA -0.065 4.285 4.350 0.000 0.000 0.269 109 T C 1.227 175.860 174.700 -0.112 0.000 1.091 109 T CA 1.121 63.188 62.100 -0.056 0.000 1.128 109 T CB -0.376 68.465 68.868 -0.045 0.000 0.891 109 T HN 0.795 nan 8.240 nan 0.000 0.492 110 E N 1.526 121.634 120.200 -0.153 0.000 2.102 110 E HA 0.273 4.623 4.350 0.000 0.000 0.190 110 E C 2.500 178.860 176.600 -0.400 0.000 0.971 110 E CA 0.731 56.961 56.400 -0.284 0.000 0.821 110 E CB -1.358 28.172 29.700 -0.284 0.000 0.777 110 E HN 0.455 nan 8.360 nan 0.000 0.460 111 G N 1.556 110.200 108.800 -0.261 0.000 2.513 111 G HA2 -0.365 3.595 3.960 0.000 0.000 0.219 111 G HA3 -0.365 3.595 3.960 0.000 0.000 0.219 111 G C 1.671 176.437 174.900 -0.223 0.000 1.160 111 G CA 1.215 46.168 45.100 -0.244 0.000 0.767 111 G HN 0.148 nan 8.290 nan 0.000 0.571 112 R N -0.060 120.378 120.500 -0.104 0.000 2.096 112 R HA -0.022 4.318 4.340 0.000 0.000 0.235 112 R C 2.323 178.561 176.300 -0.104 0.000 1.127 112 R CA 1.104 57.175 56.100 -0.048 0.000 0.968 112 R CB -0.228 30.074 30.300 0.002 0.000 0.861 112 R HN 0.287 nan 8.270 nan 0.000 0.440 113 N N -0.224 118.365 118.700 -0.185 0.000 2.331 113 N HA -0.100 4.641 4.740 0.000 0.000 0.180 113 N C 1.523 176.916 175.510 -0.194 0.000 1.019 113 N CA 0.919 53.864 53.050 -0.176 0.000 0.881 113 N CB -0.082 38.290 38.487 -0.193 0.000 0.972 113 N HN 0.308 nan 8.380 nan 0.000 0.435 114 H N 1.152 119.985 119.070 -0.396 0.000 2.299 114 H HA 0.041 4.598 4.556 0.000 0.000 0.302 114 H C 2.291 177.359 175.328 -0.433 0.000 1.078 114 H CA 0.600 56.280 56.048 -0.613 0.000 1.323 114 H CB -0.494 28.372 29.762 -1.492 0.000 1.381 114 H HN 0.104 nan 8.280 nan 0.000 0.498 115 L N -0.284 120.781 121.223 -0.264 0.000 1.971 115 L HA -0.218 4.122 4.340 0.000 0.000 0.215 115 L C 2.727 179.675 176.870 0.131 0.000 1.072 115 L CA 1.165 56.047 54.840 0.069 0.000 0.758 115 L CB -0.555 41.574 42.059 0.116 0.000 0.889 115 L HN 0.051 nan 8.230 nan 0.000 0.433 116 V N -0.375 119.574 119.914 0.059 0.000 2.324 116 V HA -0.345 3.775 4.120 0.000 0.000 0.250 116 V C 2.321 178.476 176.094 0.103 0.000 1.060 116 V CA 2.130 64.472 62.300 0.070 0.000 1.042 116 V CB -0.349 31.490 31.823 0.027 0.000 0.650 116 V HN 0.340 nan 8.190 nan 0.000 0.450 117 L N -1.413 119.873 121.223 0.106 0.000 2.044 117 L HA -0.162 4.178 4.340 0.000 0.000 0.205 117 L C 2.293 179.296 176.870 0.221 0.000 1.075 117 L CA 1.934 56.859 54.840 0.142 0.000 0.747 117 L CB -0.611 41.536 42.059 0.145 0.000 0.903 117 L HN 0.446 nan 8.230 nan 0.000 0.435 118 Y N 0.325 120.719 120.300 0.156 0.000 2.114 118 Y HA -0.333 4.218 4.550 0.000 0.000 0.282 118 Y C 2.665 178.679 175.900 0.190 0.000 1.165 118 Y CA 1.857 60.072 58.100 0.192 0.000 1.148 118 Y CB -0.082 38.505 38.460 0.212 0.000 0.972 118 Y HN 0.090 nan 8.280 nan 0.000 0.504 119 R N -0.190 120.508 120.500 0.331 0.000 2.091 119 R HA -0.222 4.119 4.340 0.000 0.000 0.238 119 R C 2.268 178.641 176.300 0.121 0.000 1.136 119 R CA 2.049 58.276 56.100 0.211 0.000 0.959 119 R CB -0.416 29.988 30.300 0.173 0.000 0.856 119 R HN 0.539 nan 8.270 nan 0.000 0.437 120 Q N 0.382 120.250 119.800 0.112 0.000 2.046 120 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 120 Q C 2.281 178.317 176.000 0.061 0.000 0.975 120 Q CA 1.163 57.010 55.803 0.074 0.000 0.836 120 Q CB -0.059 28.720 28.738 0.068 0.000 0.896 120 Q HN 0.324 nan 8.270 nan 0.000 0.428 121 L N 0.410 121.686 121.223 0.089 0.000 2.056 121 L HA -0.178 4.162 4.340 0.000 0.000 0.207 121 L C 2.430 179.298 176.870 -0.003 0.000 1.078 121 L CA 0.740 55.611 54.840 0.051 0.000 0.749 121 L CB -0.461 41.679 42.059 0.136 0.000 0.901 121 L HN 0.284 nan 8.230 nan 0.000 0.433 122 L N -0.110 121.186 121.223 0.122 0.000 2.042 122 L HA -0.254 4.086 4.340 0.000 0.000 0.210 122 L C 2.540 179.404 176.870 -0.011 0.000 1.076 122 L CA 1.240 56.125 54.840 0.075 0.000 0.749 122 L CB -0.109 41.997 42.059 0.079 0.000 0.893 122 L HN 0.236 nan 8.230 nan 0.000 0.432 123 L N 0.141 121.369 121.223 0.009 0.000 2.027 123 L HA -0.095 4.245 4.340 0.000 0.000 0.206 123 L C 2.592 179.456 176.870 -0.010 0.000 1.074 123 L CA 2.032 56.871 54.840 -0.000 0.000 0.745 123 L CB -1.218 40.850 42.059 0.014 0.000 0.898 123 L HN 0.259 nan 8.230 nan 0.000 0.433 124 A N 0.079 122.890 122.820 -0.016 0.000 1.859 124 A HA -0.199 4.121 4.320 0.000 0.000 0.218 124 A C 2.381 179.939 177.584 -0.043 0.000 1.209 124 A CA 2.471 54.492 52.037 -0.027 0.000 0.639 124 A CB -1.838 17.137 19.000 -0.041 0.000 0.835 124 A HN 0.582 nan 8.150 nan 0.000 0.450 125 G N -0.275 108.468 108.800 -0.095 0.000 2.839 125 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 125 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 125 G C 1.498 176.370 174.900 -0.046 0.000 1.271 125 G CA 1.575 46.606 45.100 -0.116 0.000 0.789 125 G HN 0.519 nan 8.290 nan 0.000 0.659 126 L N -0.334 120.852 121.223 -0.063 0.000 2.012 126 L HA -0.355 3.985 4.340 0.000 0.000 0.236 126 L C 3.106 180.082 176.870 0.177 0.000 1.099 126 L CA 2.435 57.263 54.840 -0.019 0.000 0.821 126 L CB -0.945 41.085 42.059 -0.049 0.000 0.918 126 L HN 0.368 nan 8.230 nan 0.000 0.445 127 Q N -0.590 119.272 119.800 0.104 0.000 2.082 127 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 127 Q C 2.076 178.121 176.000 0.076 0.000 1.002 127 Q CA 2.275 58.131 55.803 0.088 0.000 0.868 127 Q CB -0.160 28.601 28.738 0.039 0.000 0.931 127 Q HN 0.414 nan 8.270 nan 0.000 0.414 128 N N -0.077 118.650 118.700 0.044 0.000 2.149 128 N HA -0.104 4.636 4.740 0.000 0.000 0.188 128 N C 0.182 175.720 175.510 0.048 0.000 1.019 128 N CA 1.172 54.236 53.050 0.023 0.000 0.857 128 N CB -0.262 38.217 38.487 -0.014 0.000 0.997 128 N HN 0.227 nan 8.380 nan 0.000 0.426 129 A N 0.287 123.174 122.820 0.112 0.000 3.051 129 A HA 0.395 4.716 4.320 0.000 0.000 0.257 129 A C 1.034 178.691 177.584 0.122 0.000 1.785 129 A CA 0.079 52.217 52.037 0.167 0.000 1.420 129 A CB -1.068 18.114 19.000 0.303 0.000 1.063 129 A HN 0.226 nan 8.150 nan 0.000 0.630 130 G N -0.130 108.685 108.800 0.025 0.000 4.486 130 G HA2 0.463 4.423 3.960 0.000 0.000 0.306 130 G HA3 0.463 4.423 3.960 0.000 0.000 0.306 130 G C 0.597 175.470 174.900 -0.045 0.000 1.331 130 G CA 0.381 45.450 45.100 -0.053 0.000 1.113 130 G HN 0.928 nan 8.290 nan 0.000 0.594 131 R N 0.000 120.481 120.500 -0.031 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 131 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535