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 2cy5_1_A DATA FIRST_RESID 31 DATA SEQUENCE ADVSQYHVNH LVTFCLGEED GVHTVEDASR KLAVXDSQGR VWAQEXLLRV DATA SEQUENCE SPSQVTLLDP VSKEELESYP LDAIVRCDAV XPRGRSRSLL LLVCQEPERA DATA SEQUENCE QPDVHFFQGL LLGAELIRED IQGALQNYR 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.591 177.584 0.011 0.000 1.274 31 A CA 0.000 52.042 52.037 0.009 0.000 0.836 31 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 32 D N 0.278 120.681 120.400 0.006 0.000 2.117 32 D HA 0.033 4.674 4.640 0.001 0.000 0.198 32 D C 0.659 176.962 176.300 0.005 0.000 0.982 32 D CA 2.022 56.028 54.000 0.010 0.000 0.828 32 D CB 0.187 40.992 40.800 0.008 0.000 0.967 32 D HN 0.354 nan 8.370 nan 0.000 0.464 33 V N 0.610 120.517 119.914 -0.011 0.000 2.444 33 V HA 0.432 4.552 4.120 0.001 0.000 0.294 33 V C -0.218 175.840 176.094 -0.061 0.000 1.022 33 V CA -0.493 61.791 62.300 -0.027 0.000 0.850 33 V CB 1.973 33.776 31.823 -0.032 0.000 0.992 33 V HN -0.093 nan 8.190 nan 0.000 0.426 34 S N 4.020 119.669 115.700 -0.086 0.000 2.599 34 S HA 0.735 5.206 4.470 0.001 0.000 0.287 34 S C -1.132 173.264 174.600 -0.340 0.000 1.105 34 S CA -0.965 57.100 58.200 -0.225 0.000 0.899 34 S CB 2.230 65.287 63.200 -0.238 0.000 1.100 34 S HN 0.790 nan 8.310 nan 0.000 0.482 35 Q N 0.419 119.891 119.800 -0.546 0.000 2.413 35 Q HA 0.724 5.065 4.340 0.001 0.000 0.276 35 Q C -1.879 173.653 176.000 -0.780 0.000 1.099 35 Q CA -0.920 54.584 55.803 -0.499 0.000 0.814 35 Q CB 1.800 30.384 28.738 -0.255 0.000 1.379 35 Q HN 0.682 nan 8.270 nan 0.000 0.436 36 Y N -0.679 119.581 120.300 -0.066 0.000 2.492 36 Y HA 0.330 4.881 4.550 0.001 0.000 0.346 36 Y C -0.337 175.527 175.900 -0.059 0.000 0.997 36 Y CA -0.973 57.119 58.100 -0.013 0.000 1.025 36 Y CB 1.893 40.333 38.460 -0.033 0.000 1.263 36 Y HN 0.564 nan 8.280 nan 0.000 0.454 37 H N 2.518 121.677 119.070 0.148 0.000 2.580 37 H HA 0.576 5.133 4.556 0.001 0.000 0.322 37 H C -0.243 175.155 175.328 0.117 0.000 1.082 37 H CA -0.268 55.843 56.048 0.105 0.000 1.383 37 H CB 1.642 31.451 29.762 0.079 0.000 1.450 37 H HN 0.574 nan 8.280 nan 0.000 0.505 38 V N 0.894 120.919 119.914 0.184 0.000 3.182 38 V HA 0.457 4.578 4.120 0.001 0.000 0.308 38 V C -0.520 175.716 176.094 0.236 0.000 1.240 38 V CA -1.239 61.173 62.300 0.187 0.000 1.063 38 V CB 2.496 34.397 31.823 0.130 0.000 1.076 38 V HN 0.592 nan 8.190 nan 0.000 0.446 39 N N 1.522 120.375 118.700 0.256 0.000 2.417 39 N HA 0.361 5.101 4.740 0.001 0.000 0.274 39 N C -0.920 174.789 175.510 0.332 0.000 0.987 39 N CA -0.326 52.875 53.050 0.252 0.000 0.912 39 N CB 0.897 39.480 38.487 0.159 0.000 1.177 39 N HN 1.014 nan 8.380 nan 0.000 0.490 40 H N 3.487 122.720 119.070 0.272 0.000 2.683 40 H HA 0.138 4.695 4.556 0.001 0.000 0.339 40 H C 0.280 175.620 175.328 0.020 0.000 1.081 40 H CA 0.243 56.359 56.048 0.113 0.000 1.432 40 H CB 1.089 30.918 29.762 0.111 0.000 1.462 40 H HN 0.513 nan 8.280 nan 0.000 0.557 41 L N 4.429 125.246 121.223 -0.677 0.000 2.347 41 L HA 0.209 4.550 4.340 0.001 0.000 0.196 41 L C 0.301 176.889 176.870 -0.470 0.000 1.072 41 L CA 0.260 54.864 54.840 -0.392 0.000 0.817 41 L CB 0.510 42.420 42.059 -0.249 0.000 1.029 41 L HN 0.356 nan 8.230 nan 0.000 0.478 42 V N -0.979 118.550 119.914 -0.641 0.000 3.167 42 V HA 0.403 4.524 4.120 0.001 0.000 0.293 42 V C -1.550 174.516 176.094 -0.046 0.000 1.379 42 V CA -0.312 61.904 62.300 -0.140 0.000 1.019 42 V CB 2.530 34.402 31.823 0.082 0.000 1.115 42 V HN 0.089 nan 8.190 nan 0.000 0.442 43 T N 6.043 120.692 114.554 0.158 0.000 2.848 43 T HA 0.824 5.174 4.350 0.001 0.000 0.285 43 T C -1.176 173.535 174.700 0.017 0.000 0.995 43 T CA -0.171 61.912 62.100 -0.029 0.000 0.970 43 T CB 1.029 69.966 68.868 0.114 0.000 0.976 43 T HN 0.851 nan 8.240 nan 0.000 0.441 44 F N -0.098 119.794 119.950 -0.096 0.000 2.613 44 F HA 0.777 5.304 4.527 0.001 0.000 0.310 44 F C -0.705 175.046 175.800 -0.082 0.000 1.085 44 F CA -1.746 56.223 58.000 -0.051 0.000 0.945 44 F CB 0.055 39.048 39.000 -0.011 0.000 1.298 44 F HN 0.430 nan 8.300 nan 0.000 0.455 45 C N 2.415 121.847 119.300 0.221 0.000 2.534 45 C HA 0.616 5.077 4.460 0.001 0.000 0.385 45 C C 0.222 175.331 174.990 0.199 0.000 1.264 45 C CA -0.720 58.360 59.018 0.102 0.000 2.342 45 C CB 0.595 28.386 27.740 0.084 0.000 2.564 45 C HN 0.726 nan 8.230 nan 0.000 0.603 46 L N 2.567 123.847 121.223 0.094 0.000 2.280 46 L HA 0.562 4.903 4.340 0.001 0.000 0.287 46 L C 0.666 177.587 176.870 0.086 0.000 1.023 46 L CA 0.217 55.130 54.840 0.121 0.000 0.819 46 L CB 0.926 43.025 42.059 0.067 0.000 1.212 46 L HN 0.936 nan 8.230 nan 0.000 0.420 47 G N 1.429 110.282 108.800 0.089 0.000 2.417 47 G HA2 0.339 4.299 3.960 0.001 0.000 0.334 47 G HA3 0.339 4.299 3.960 0.001 0.000 0.334 47 G C 0.333 175.282 174.900 0.082 0.000 1.150 47 G CA -0.346 44.795 45.100 0.069 0.000 0.923 47 G HN 0.741 nan 8.290 nan 0.000 0.485 48 E N 0.078 120.320 120.200 0.071 0.000 2.401 48 E HA -0.086 4.264 4.350 0.001 0.000 0.199 48 E C 0.712 177.375 176.600 0.105 0.000 1.023 48 E CA 0.845 57.294 56.400 0.082 0.000 0.859 48 E CB 0.347 30.074 29.700 0.046 0.000 0.780 48 E HN 0.666 nan 8.360 nan 0.000 0.523 49 E N 0.436 120.686 120.200 0.084 0.000 2.651 49 E HA 0.020 4.371 4.350 0.001 0.000 0.208 49 E C -0.079 176.557 176.600 0.060 0.000 0.997 49 E CA -0.117 56.330 56.400 0.078 0.000 1.020 49 E CB 0.555 30.283 29.700 0.047 0.000 1.052 49 E HN 0.125 nan 8.360 nan 0.000 0.465 50 D N 0.141 120.574 120.400 0.055 0.000 2.339 50 D HA 0.047 4.687 4.640 0.001 0.000 0.217 50 D C 1.383 177.646 176.300 -0.062 0.000 1.050 50 D CA 0.504 54.503 54.000 -0.001 0.000 0.856 50 D CB 0.631 41.430 40.800 -0.002 0.000 0.922 50 D HN 0.335 nan 8.370 nan 0.000 0.518 51 G N 0.623 109.377 108.800 -0.077 0.000 2.153 51 G HA2 -0.275 3.685 3.960 0.001 0.000 0.252 51 G HA3 -0.275 3.685 3.960 0.001 0.000 0.252 51 G C 0.229 174.723 174.900 -0.676 0.000 0.994 51 G CA 0.253 45.142 45.100 -0.350 0.000 0.698 51 G HN 0.305 nan 8.290 nan 0.000 0.521 52 V N 0.412 120.043 119.914 -0.471 0.000 2.311 52 V HA 0.527 4.648 4.120 0.001 0.000 0.275 52 V C 0.751 176.729 176.094 -0.193 0.000 1.022 52 V CA -0.132 62.006 62.300 -0.270 0.000 0.830 52 V CB 0.910 32.728 31.823 -0.009 0.000 1.012 52 V HN 0.511 nan 8.190 nan 0.000 0.452 53 H N 1.441 120.539 119.070 0.046 0.000 3.205 53 H HA 0.187 4.743 4.556 0.001 0.000 0.252 53 H C 0.947 176.293 175.328 0.029 0.000 1.015 53 H CA 0.459 56.526 56.048 0.032 0.000 1.192 53 H CB 1.231 31.006 29.762 0.022 0.000 1.474 53 H HN 0.669 nan 8.280 nan 0.000 0.484 54 T N -2.072 112.548 114.554 0.110 0.000 2.930 54 T HA 0.253 4.604 4.350 0.001 0.000 0.290 54 T C 1.285 176.027 174.700 0.069 0.000 1.052 54 T CA -0.696 61.452 62.100 0.080 0.000 1.017 54 T CB 1.941 70.850 68.868 0.069 0.000 1.137 54 T HN -0.131 nan 8.240 nan 0.000 0.511 55 V N 1.114 121.063 119.914 0.058 0.000 2.324 55 V HA -0.165 3.956 4.120 0.001 0.000 0.250 55 V C 2.881 179.043 176.094 0.115 0.000 1.060 55 V CA 2.008 64.352 62.300 0.074 0.000 1.042 55 V CB -0.793 31.062 31.823 0.052 0.000 0.650 55 V HN 0.901 nan 8.190 nan 0.000 0.450 56 E N -0.136 120.112 120.200 0.079 0.000 2.051 56 E HA -0.220 4.131 4.350 0.001 0.000 0.192 56 E C 2.050 178.690 176.600 0.065 0.000 0.991 56 E CA 1.483 57.924 56.400 0.068 0.000 0.799 56 E CB -0.355 29.369 29.700 0.041 0.000 0.748 56 E HN 0.633 nan 8.360 nan 0.000 0.449 57 D N 0.438 120.869 120.400 0.052 0.000 2.123 57 D HA -0.150 4.491 4.640 0.001 0.000 0.196 57 D C 1.808 178.158 176.300 0.083 0.000 0.992 57 D CA 1.350 55.364 54.000 0.023 0.000 0.833 57 D CB -0.210 40.574 40.800 -0.028 0.000 0.954 57 D HN 0.154 nan 8.370 nan 0.000 0.455 58 A N 0.649 123.578 122.820 0.181 0.000 1.898 58 A HA -0.131 4.190 4.320 0.001 0.000 0.216 58 A C 2.458 180.299 177.584 0.428 0.000 1.181 58 A CA 1.722 53.992 52.037 0.389 0.000 0.620 58 A CB -0.470 18.759 19.000 0.382 0.000 0.819 58 A HN 0.163 nan 8.150 nan 0.000 0.442 59 S N -0.339 115.549 115.700 0.313 0.000 2.382 59 S HA -0.139 4.332 4.470 0.001 0.000 0.228 59 S C 2.040 176.612 174.600 -0.047 0.000 1.027 59 S CA 1.246 59.490 58.200 0.073 0.000 0.991 59 S CB -0.298 62.933 63.200 0.051 0.000 0.823 59 S HN 0.585 nan 8.310 nan 0.000 0.469 60 R N 1.232 121.728 120.500 -0.005 0.000 2.075 60 R HA -0.036 4.305 4.340 0.001 0.000 0.232 60 R C 2.441 178.688 176.300 -0.087 0.000 1.126 60 R CA 1.298 57.367 56.100 -0.052 0.000 0.963 60 R CB -0.241 30.035 30.300 -0.041 0.000 0.858 60 R HN 0.352 nan 8.270 nan 0.000 0.435 61 K N 1.076 121.429 120.400 -0.079 0.000 2.097 61 K HA -0.136 4.184 4.320 0.001 0.000 0.205 61 K C 2.098 178.580 176.600 -0.197 0.000 1.050 61 K CA 0.836 57.012 56.287 -0.184 0.000 0.938 61 K CB -0.100 32.220 32.500 -0.300 0.000 0.718 61 K HN 0.022 nan 8.250 nan 0.000 0.442 62 L N 1.021 122.164 121.223 -0.133 0.000 2.042 62 L HA -0.144 4.196 4.340 0.001 0.000 0.210 62 L C 2.205 178.938 176.870 -0.228 0.000 1.076 62 L CA 2.173 56.876 54.840 -0.229 0.000 0.749 62 L CB -0.655 41.035 42.059 -0.615 0.000 0.893 62 L HN 0.237 nan 8.230 nan 0.000 0.432 63 A N -0.904 121.795 122.820 -0.202 0.000 1.898 63 A HA 0.016 4.337 4.320 0.001 0.000 0.216 63 A C 1.411 178.910 177.584 -0.142 0.000 1.181 63 A CA 1.160 53.097 52.037 -0.167 0.000 0.620 63 A CB -0.982 17.939 19.000 -0.131 0.000 0.819 63 A HN 0.236 nan 8.150 nan 0.000 0.442 67 S N -0.086 115.542 115.700 -0.121 0.000 2.515 67 S HA -0.047 4.424 4.470 0.001 0.000 0.231 67 S C 1.452 176.017 174.600 -0.059 0.000 0.987 67 S CA 0.784 58.930 58.200 -0.090 0.000 0.936 67 S CB -0.194 62.959 63.200 -0.078 0.000 0.766 67 S HN 0.358 nan 8.310 nan 0.000 0.528 68 Q N 0.437 120.206 119.800 -0.052 0.000 2.360 68 Q HA 0.332 4.673 4.340 0.001 0.000 0.202 68 Q C 1.048 177.066 176.000 0.031 0.000 0.915 68 Q CA 0.188 55.983 55.803 -0.014 0.000 0.943 68 Q CB 0.246 28.972 28.738 -0.020 0.000 1.064 68 Q HN 0.757 nan 8.270 nan 0.000 0.511 69 G N 1.658 110.467 108.800 0.014 0.000 2.147 69 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 69 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 69 G C 0.588 175.650 174.900 0.269 0.000 1.005 69 G CA 0.058 45.236 45.100 0.129 0.000 0.713 69 G HN 0.314 nan 8.290 nan 0.000 0.515 70 R N -0.911 119.645 120.500 0.093 0.000 2.334 70 R HA 0.285 4.626 4.340 0.001 0.000 0.216 70 R C 0.309 176.664 176.300 0.092 0.000 0.905 70 R CA 0.213 56.407 56.100 0.156 0.000 1.064 70 R CB 0.942 31.288 30.300 0.076 0.000 1.046 70 R HN 0.328 nan 8.270 nan 0.000 0.508 71 V N 1.121 120.912 119.914 -0.205 0.000 2.384 71 V HA 0.289 4.410 4.120 0.001 0.000 0.287 71 V C -1.238 174.484 176.094 -0.620 0.000 1.020 71 V CA -0.654 61.485 62.300 -0.267 0.000 0.850 71 V CB 1.233 32.885 31.823 -0.285 0.000 0.987 71 V HN 0.169 nan 8.190 nan 0.000 0.436 72 W N 2.848 124.155 121.300 0.010 0.000 2.830 72 W HA 0.717 5.377 4.660 0.001 0.000 0.335 72 W C 0.106 176.651 176.519 0.044 0.000 1.043 72 W CA -0.619 56.741 57.345 0.025 0.000 1.239 72 W CB 1.723 31.205 29.460 0.037 0.000 1.378 72 W HN 0.662 nan 8.180 nan 0.000 0.456 73 A N 3.263 126.167 122.820 0.141 0.000 2.524 73 A HA 0.302 4.623 4.320 0.001 0.000 0.250 73 A C -0.104 177.596 177.584 0.193 0.000 1.078 73 A CA 0.269 52.383 52.037 0.128 0.000 0.761 73 A CB 0.352 19.396 19.000 0.073 0.000 1.012 73 A HN 0.643 nan 8.150 nan 0.000 0.500 74 Q N 2.165 122.094 119.800 0.215 0.000 2.321 74 Q HA 0.372 4.712 4.340 0.001 0.000 0.270 74 Q C -0.164 175.964 176.000 0.213 0.000 1.032 74 Q CA -0.513 55.419 55.803 0.214 0.000 0.784 74 Q CB 1.255 30.133 28.738 0.234 0.000 1.264 74 Q HN 0.889 nan 8.270 nan 0.000 0.448 78 L N 4.896 126.070 121.223 -0.081 0.000 2.265 78 L HA 0.627 4.967 4.340 0.001 0.000 0.289 78 L C -0.255 176.621 176.870 0.009 0.000 1.033 78 L CA -0.448 54.352 54.840 -0.066 0.000 0.814 78 L CB 0.751 42.705 42.059 -0.176 0.000 1.203 78 L HN 0.800 nan 8.230 nan 0.000 0.423 79 R N 4.637 125.125 120.500 -0.020 0.000 2.295 79 R HA 0.555 4.896 4.340 0.001 0.000 0.324 79 R C -1.620 174.687 176.300 0.011 0.000 0.968 79 R CA -0.582 55.507 56.100 -0.018 0.000 0.837 79 R CB 1.584 31.853 30.300 -0.052 0.000 1.133 79 R HN 0.510 nan 8.270 nan 0.000 0.450 80 V N 4.359 124.302 119.914 0.049 0.000 2.370 80 V HA 0.336 4.457 4.120 0.001 0.000 0.279 80 V C 0.087 176.193 176.094 0.020 0.000 1.029 80 V CA -0.421 61.908 62.300 0.047 0.000 0.870 80 V CB 1.237 33.125 31.823 0.108 0.000 0.984 80 V HN 0.959 nan 8.190 nan 0.000 0.451 81 S N 4.877 120.582 115.700 0.007 0.000 2.715 81 S HA 0.650 5.121 4.470 0.001 0.000 0.307 81 S C -2.371 172.238 174.600 0.016 0.000 1.119 81 S CA -1.643 56.561 58.200 0.006 0.000 0.937 81 S CB 2.229 65.427 63.200 -0.003 0.000 1.150 81 S HN 0.405 nan 8.310 nan 0.000 0.521 82 P HA 0.082 nan 4.420 nan 0.000 0.233 82 P C 0.981 178.328 177.300 0.079 0.000 1.167 82 P CA 0.731 63.865 63.100 0.056 0.000 0.770 82 P CB 0.065 31.802 31.700 0.062 0.000 0.837 83 S N -2.417 113.309 115.700 0.044 0.000 2.505 83 S HA 0.141 4.611 4.470 0.001 0.000 0.216 83 S C 0.604 175.160 174.600 -0.073 0.000 1.018 83 S CA -0.358 57.861 58.200 0.030 0.000 0.911 83 S CB -0.334 62.899 63.200 0.056 0.000 0.818 83 S HN 0.233 nan 8.310 nan 0.000 0.497 84 Q N -0.725 119.043 119.800 -0.054 0.000 2.702 84 Q HA 0.649 4.990 4.340 0.001 0.000 0.289 84 Q C -2.049 173.938 176.000 -0.022 0.000 0.923 84 Q CA -1.145 54.626 55.803 -0.053 0.000 0.787 84 Q CB 1.450 30.163 28.738 -0.042 0.000 1.476 84 Q HN -0.009 nan 8.270 nan 0.000 0.402 85 V N 1.461 121.383 119.914 0.013 0.000 2.398 85 V HA 0.577 4.698 4.120 0.001 0.000 0.286 85 V C -0.584 175.542 176.094 0.054 0.000 1.026 85 V CA -0.122 62.199 62.300 0.035 0.000 0.868 85 V CB 1.589 33.437 31.823 0.041 0.000 0.982 85 V HN 0.863 nan 8.190 nan 0.000 0.443 86 T N 6.339 120.896 114.554 0.006 0.000 2.856 86 T HA 0.679 5.029 4.350 0.001 0.000 0.283 86 T C -0.550 174.138 174.700 -0.020 0.000 1.008 86 T CA -0.436 61.647 62.100 -0.028 0.000 0.997 86 T CB 1.382 70.223 68.868 -0.046 0.000 0.992 86 T HN 0.343 nan 8.240 nan 0.000 0.454 87 L N 3.736 124.947 121.223 -0.020 0.000 2.313 87 L HA 0.643 4.984 4.340 0.001 0.000 0.283 87 L C -0.823 176.035 176.870 -0.019 0.000 1.013 87 L CA -0.822 54.020 54.840 0.004 0.000 0.816 87 L CB 1.044 43.151 42.059 0.079 0.000 1.236 87 L HN 0.375 nan 8.230 nan 0.000 0.419 88 L N 1.406 122.614 121.223 -0.025 0.000 2.323 88 L HA 0.511 4.852 4.340 0.001 0.000 0.265 88 L C -0.154 176.708 176.870 -0.014 0.000 1.012 88 L CA -0.798 54.025 54.840 -0.028 0.000 0.820 88 L CB 1.829 43.861 42.059 -0.044 0.000 1.334 88 L HN 0.493 nan 8.230 nan 0.000 0.427 89 D N 2.902 123.299 120.400 -0.005 0.000 2.371 89 D HA 0.069 4.709 4.640 0.001 0.000 0.256 89 D C -1.621 174.685 176.300 0.009 0.000 1.193 89 D CA -1.366 52.642 54.000 0.013 0.000 0.881 89 D CB 1.736 42.544 40.800 0.014 0.000 1.143 89 D HN 0.311 nan 8.370 nan 0.000 0.473 90 P HA -0.158 nan 4.420 nan 0.000 0.220 90 P C 1.209 178.549 177.300 0.067 0.000 1.144 90 P CA 0.717 63.845 63.100 0.047 0.000 0.800 90 P CB 0.573 32.347 31.700 0.124 0.000 0.772 91 V N 0.340 120.283 119.914 0.049 0.000 2.735 91 V HA -0.062 4.059 4.120 0.001 0.000 0.234 91 V C 2.817 178.925 176.094 0.024 0.000 1.121 91 V CA 1.593 63.917 62.300 0.041 0.000 1.160 91 V CB -1.136 30.711 31.823 0.039 0.000 0.908 91 V HN 0.179 nan 8.190 nan 0.000 0.495 92 S N -0.187 115.523 115.700 0.018 0.000 2.442 92 S HA -0.214 4.256 4.470 0.001 0.000 0.236 92 S C 1.319 175.920 174.600 0.002 0.000 1.007 92 S CA 1.330 59.535 58.200 0.009 0.000 0.965 92 S CB -0.291 62.913 63.200 0.007 0.000 0.773 92 S HN 0.439 nan 8.310 nan 0.000 0.504 93 K N 0.652 121.051 120.400 -0.001 0.000 3.472 93 K HA -0.190 4.130 4.320 0.001 0.000 0.315 93 K C -0.061 176.529 176.600 -0.017 0.000 1.320 93 K CA 1.541 57.821 56.287 -0.012 0.000 0.962 93 K CB -2.111 30.383 32.500 -0.011 0.000 1.251 93 K HN 0.987 nan 8.250 nan 0.000 0.443 94 E N 0.625 120.817 120.200 -0.013 0.000 2.366 94 E HA 0.173 4.523 4.350 0.001 0.000 0.266 94 E C -0.163 176.422 176.600 -0.025 0.000 1.051 94 E CA -0.749 55.640 56.400 -0.018 0.000 0.884 94 E CB 0.929 30.620 29.700 -0.014 0.000 1.006 94 E HN 0.230 nan 8.360 nan 0.000 0.417 95 E N 2.861 123.041 120.200 -0.033 0.000 2.366 95 E HA -0.027 4.323 4.350 0.001 0.000 0.266 95 E C 0.087 176.658 176.600 -0.047 0.000 1.015 95 E CA -0.089 56.284 56.400 -0.045 0.000 0.906 95 E CB 0.540 30.206 29.700 -0.056 0.000 0.979 95 E HN 0.662 nan 8.360 nan 0.000 0.443 96 L N 3.088 124.281 121.223 -0.049 0.000 2.357 96 L HA 0.261 4.602 4.340 0.001 0.000 0.211 96 L C 0.519 177.339 176.870 -0.083 0.000 1.075 96 L CA 0.177 54.988 54.840 -0.047 0.000 0.830 96 L CB 0.291 42.336 42.059 -0.024 0.000 0.996 96 L HN 0.544 nan 8.230 nan 0.000 0.467 97 E N -0.578 119.546 120.200 -0.126 0.000 2.396 97 E HA 0.349 4.700 4.350 0.001 0.000 0.280 97 E C -1.461 174.924 176.600 -0.358 0.000 1.065 97 E CA -0.474 55.771 56.400 -0.258 0.000 0.831 97 E CB 1.735 31.275 29.700 -0.267 0.000 1.272 97 E HN -0.010 nan 8.360 nan 0.000 0.443 98 S N 1.267 116.638 115.700 -0.549 0.000 2.540 98 S HA 0.715 5.186 4.470 0.001 0.000 0.275 98 S C -1.577 172.634 174.600 -0.648 0.000 1.123 98 S CA -0.769 57.153 58.200 -0.463 0.000 0.907 98 S CB 0.615 63.681 63.200 -0.223 0.000 1.081 98 S HN 0.406 nan 8.310 nan 0.000 0.476 99 Y N 1.813 122.069 120.300 -0.075 0.000 2.363 99 Y HA 0.489 5.040 4.550 0.001 0.000 0.325 99 Y C -2.497 173.345 175.900 -0.098 0.000 0.984 99 Y CA -2.228 55.826 58.100 -0.077 0.000 1.248 99 Y CB 1.660 40.068 38.460 -0.086 0.000 1.116 99 Y HN 0.491 nan 8.280 nan 0.000 0.470 100 P HA 0.032 nan 4.420 nan 0.000 0.268 100 P C 0.722 177.931 177.300 -0.152 0.000 1.208 100 P CA -0.009 63.044 63.100 -0.079 0.000 0.777 100 P CB 1.506 33.170 31.700 -0.060 0.000 0.875 101 L N 0.672 121.674 121.223 -0.369 0.000 2.191 101 L HA -0.158 4.182 4.340 0.001 0.000 0.212 101 L C 2.101 178.718 176.870 -0.421 0.000 1.103 101 L CA 1.424 55.986 54.840 -0.463 0.000 0.769 101 L CB -0.801 40.799 42.059 -0.764 0.000 0.908 101 L HN 0.393 nan 8.230 nan 0.000 0.438 102 D N 0.513 120.660 120.400 -0.421 0.000 2.178 102 D HA -0.156 4.485 4.640 0.001 0.000 0.201 102 D C 2.069 178.353 176.300 -0.027 0.000 0.980 102 D CA 1.236 55.179 54.000 -0.095 0.000 0.842 102 D CB 0.284 41.106 40.800 0.037 0.000 0.948 102 D HN 0.254 nan 8.370 nan 0.000 0.472 103 A N -0.145 122.658 122.820 -0.027 0.000 2.119 103 A HA 0.096 4.417 4.320 0.001 0.000 0.216 103 A C 1.199 178.784 177.584 0.002 0.000 1.152 103 A CA 0.024 52.074 52.037 0.022 0.000 0.708 103 A CB -0.283 18.768 19.000 0.085 0.000 0.805 103 A HN 0.258 nan 8.150 nan 0.000 0.460 104 I N 0.901 121.448 120.570 -0.038 0.000 2.396 104 I HA 0.102 4.273 4.170 0.001 0.000 0.289 104 I C 1.349 177.440 176.117 -0.042 0.000 1.056 104 I CA -0.220 61.045 61.300 -0.058 0.000 1.365 104 I CB 1.654 39.603 38.000 -0.084 0.000 1.407 104 I HN 0.124 nan 8.210 nan 0.000 0.509 105 V N 4.054 123.942 119.914 -0.042 0.000 3.523 105 V HA 0.354 4.474 4.120 0.001 0.000 0.255 105 V C 0.623 176.696 176.094 -0.036 0.000 1.226 105 V CA 0.346 62.629 62.300 -0.028 0.000 1.092 105 V CB 0.139 31.949 31.823 -0.021 0.000 0.817 105 V HN 0.872 nan 8.190 nan 0.000 0.458 106 R N -0.907 119.560 120.500 -0.055 0.000 2.629 106 R HA 0.639 4.980 4.340 0.001 0.000 0.266 106 R C -2.184 174.072 176.300 -0.074 0.000 1.051 106 R CA 0.115 56.181 56.100 -0.057 0.000 0.895 106 R CB 1.896 32.161 30.300 -0.059 0.000 1.246 106 R HN 0.317 nan 8.270 nan 0.000 0.459 107 C N 2.973 122.235 119.300 -0.063 0.000 2.551 107 C HA 0.718 5.178 4.460 0.001 0.000 0.332 107 C C -1.564 173.392 174.990 -0.057 0.000 1.139 107 C CA -0.228 58.747 59.018 -0.071 0.000 1.328 107 C CB 1.109 28.807 27.740 -0.070 0.000 1.903 107 C HN 0.897 nan 8.230 nan 0.000 0.459 108 D N 2.397 122.764 120.400 -0.056 0.000 2.579 108 D HA 0.824 5.465 4.640 0.001 0.000 0.257 108 D C -1.053 175.239 176.300 -0.014 0.000 1.176 108 D CA -0.029 53.952 54.000 -0.032 0.000 0.914 108 D CB 2.460 43.245 40.800 -0.024 0.000 1.431 108 D HN 0.961 nan 8.370 nan 0.000 0.454 109 A N 0.330 123.153 122.820 0.005 0.000 2.386 109 A HA 0.787 5.107 4.320 0.001 0.000 0.311 109 A C -1.143 176.469 177.584 0.046 0.000 1.068 109 A CA -0.555 51.497 52.037 0.025 0.000 0.743 109 A CB 1.566 20.568 19.000 0.004 0.000 1.258 109 A HN 0.406 nan 8.150 nan 0.000 0.429 113 R N 0.491 120.974 120.500 -0.028 0.000 2.484 113 R HA 0.451 4.792 4.340 0.001 0.000 0.293 113 R C 0.872 177.150 176.300 -0.038 0.000 1.023 113 R CA 0.804 56.887 56.100 -0.028 0.000 1.037 113 R CB -0.330 29.955 30.300 -0.024 0.000 0.951 113 R HN 0.927 nan 8.270 nan 0.000 0.418 114 G N 2.366 111.146 108.800 -0.034 0.000 2.270 114 G HA2 -0.249 3.712 3.960 0.001 0.000 0.224 114 G HA3 -0.249 3.712 3.960 0.001 0.000 0.224 114 G C -0.175 174.698 174.900 -0.044 0.000 1.079 114 G CA -0.363 44.714 45.100 -0.039 0.000 0.807 114 G HN 0.606 nan 8.290 nan 0.000 0.492 115 R N -0.821 119.657 120.500 -0.036 0.000 2.579 115 R HA 0.485 4.826 4.340 0.001 0.000 0.260 115 R C 1.245 177.531 176.300 -0.023 0.000 1.103 115 R CA 0.031 56.109 56.100 -0.036 0.000 0.942 115 R CB 0.796 31.067 30.300 -0.048 0.000 1.251 115 R HN 0.500 nan 8.270 nan 0.000 0.450 116 S N 2.037 117.726 115.700 -0.019 0.000 2.558 116 S HA 0.188 4.659 4.470 0.001 0.000 0.217 116 S C 0.611 175.207 174.600 -0.006 0.000 0.975 116 S CA -0.039 58.154 58.200 -0.011 0.000 0.912 116 S CB 0.238 63.432 63.200 -0.009 0.000 0.776 116 S HN 0.436 nan 8.310 nan 0.000 0.526 117 R N 0.658 121.154 120.500 -0.007 0.000 2.758 117 R HA 0.580 4.920 4.340 0.001 0.000 0.265 117 R C -0.670 175.635 176.300 0.007 0.000 1.016 117 R CA -0.482 55.618 56.100 0.001 0.000 1.040 117 R CB 1.461 31.763 30.300 0.003 0.000 1.152 117 R HN 0.154 nan 8.270 nan 0.000 0.503 118 S N 0.995 116.705 115.700 0.017 0.000 2.508 118 S HA 0.456 4.926 4.470 0.001 0.000 0.284 118 S C -0.378 174.254 174.600 0.054 0.000 1.192 118 S CA -0.631 57.587 58.200 0.029 0.000 1.070 118 S CB 0.481 63.693 63.200 0.021 0.000 1.004 118 S HN 0.279 nan 8.310 nan 0.000 0.493 119 L N 3.757 125.032 121.223 0.087 0.000 2.331 119 L HA 0.592 4.932 4.340 0.001 0.000 0.275 119 L C -0.553 176.422 176.870 0.175 0.000 1.022 119 L CA -1.058 53.877 54.840 0.159 0.000 0.812 119 L CB 1.471 43.668 42.059 0.229 0.000 1.257 119 L HN 0.483 nan 8.230 nan 0.000 0.435 120 L N 3.431 124.777 121.223 0.206 0.000 2.264 120 L HA 0.484 4.825 4.340 0.001 0.000 0.289 120 L C -0.884 176.089 176.870 0.172 0.000 1.044 120 L CA 0.135 55.062 54.840 0.144 0.000 0.807 120 L CB 1.164 43.285 42.059 0.104 0.000 1.192 120 L HN 0.476 nan 8.230 nan 0.000 0.425 121 L N 6.129 127.356 121.223 0.006 0.000 2.322 121 L HA 0.583 4.924 4.340 0.001 0.000 0.281 121 L C -1.397 175.382 176.870 -0.152 0.000 1.014 121 L CA -0.530 54.165 54.840 -0.242 0.000 0.815 121 L CB 1.298 43.131 42.059 -0.376 0.000 1.247 121 L HN 0.653 nan 8.230 nan 0.000 0.421 122 L N 5.671 126.814 121.223 -0.133 0.000 2.381 122 L HA 0.536 4.876 4.340 0.001 0.000 0.274 122 L C -0.911 175.879 176.870 -0.134 0.000 0.988 122 L CA -0.771 54.016 54.840 -0.089 0.000 0.824 122 L CB 2.172 44.213 42.059 -0.029 0.000 1.263 122 L HN 0.311 nan 8.230 nan 0.000 0.410 123 V N 2.129 121.955 119.914 -0.146 0.000 2.398 123 V HA 0.444 4.564 4.120 0.001 0.000 0.286 123 V C -0.180 175.855 176.094 -0.097 0.000 1.026 123 V CA -0.466 61.741 62.300 -0.155 0.000 0.868 123 V CB 1.571 33.307 31.823 -0.145 0.000 0.982 123 V HN 0.813 nan 8.190 nan 0.000 0.443 124 C N 3.562 122.822 119.300 -0.066 0.000 2.667 124 C HA 0.712 5.173 4.460 0.001 0.000 0.323 124 C C -0.130 174.866 174.990 0.010 0.000 1.214 124 C CA -0.620 58.382 59.018 -0.027 0.000 1.721 124 C CB 1.728 29.459 27.740 -0.016 0.000 2.275 124 C HN 0.853 nan 8.230 nan 0.000 0.491 125 Q N 1.573 121.393 119.800 0.033 0.000 2.464 125 Q HA 0.319 4.660 4.340 0.001 0.000 0.256 125 Q C -0.725 175.314 176.000 0.064 0.000 1.020 125 Q CA 0.247 56.072 55.803 0.037 0.000 0.716 125 Q CB 0.388 29.139 28.738 0.022 0.000 1.230 125 Q HN 0.728 nan 8.270 nan 0.000 0.494 126 E N 4.880 125.134 120.200 0.090 0.000 2.373 126 E HA 0.074 4.424 4.350 0.001 0.000 0.267 126 E C -1.538 175.097 176.600 0.057 0.000 1.032 126 E CA -1.514 54.943 56.400 0.095 0.000 0.889 126 E CB 0.866 30.634 29.700 0.114 0.000 0.984 126 E HN 0.530 nan 8.360 nan 0.000 0.425 127 P HA -0.210 nan 4.420 nan 0.000 0.216 127 P C 0.513 177.830 177.300 0.030 0.000 1.153 127 P CA 1.443 64.563 63.100 0.034 0.000 0.858 127 P CB 0.385 32.102 31.700 0.029 0.000 0.789 128 E N -0.748 119.470 120.200 0.030 0.000 2.358 128 E HA 0.016 4.367 4.350 0.001 0.000 0.195 128 E C 0.992 177.609 176.600 0.029 0.000 1.010 128 E CA 0.452 56.868 56.400 0.026 0.000 0.856 128 E CB -0.317 29.397 29.700 0.023 0.000 0.795 128 E HN 0.346 nan 8.360 nan 0.000 0.504 129 R N -0.449 120.072 120.500 0.036 0.000 2.457 129 R HA 0.475 4.816 4.340 0.001 0.000 0.284 129 R C 0.824 177.142 176.300 0.030 0.000 1.024 129 R CA 0.184 56.305 56.100 0.035 0.000 1.025 129 R CB 1.182 31.509 30.300 0.045 0.000 1.063 129 R HN 0.037 nan 8.270 nan 0.000 0.493 130 A N 2.272 125.109 122.820 0.028 0.000 2.067 130 A HA -0.056 4.265 4.320 0.001 0.000 0.217 130 A C 0.456 178.055 177.584 0.025 0.000 1.156 130 A CA 1.085 53.137 52.037 0.025 0.000 0.683 130 A CB 0.191 19.205 19.000 0.024 0.000 0.808 130 A HN 0.679 nan 8.150 nan 0.000 0.455 131 Q N -0.959 118.856 119.800 0.026 0.000 2.451 131 Q HA 0.422 4.762 4.340 0.001 0.000 0.281 131 Q C -2.866 173.143 176.000 0.015 0.000 1.099 131 Q CA -2.416 53.401 55.803 0.024 0.000 0.806 131 Q CB 2.539 31.295 28.738 0.029 0.000 1.419 131 Q HN 0.086 nan 8.270 nan 0.000 0.427 132 P HA 0.208 nan 4.420 nan 0.000 0.276 132 P C -1.146 176.113 177.300 -0.068 0.000 1.261 132 P CA -0.271 62.817 63.100 -0.021 0.000 0.800 132 P CB 0.763 32.445 31.700 -0.030 0.000 1.066 133 D N -0.686 119.630 120.400 -0.140 0.000 2.527 133 D HA 0.357 4.997 4.640 0.001 0.000 0.233 133 D C -0.757 175.239 176.300 -0.508 0.000 1.063 133 D CA -0.380 53.430 54.000 -0.315 0.000 0.880 133 D CB 2.144 42.716 40.800 -0.380 0.000 1.457 133 D HN -0.065 nan 8.370 nan 0.000 0.475 134 V N 2.438 121.891 119.914 -0.769 0.000 2.394 134 V HA 0.214 4.334 4.120 0.001 0.000 0.282 134 V C -0.211 175.297 176.094 -0.977 0.000 1.031 134 V CA -0.486 61.276 62.300 -0.896 0.000 0.881 134 V CB 1.143 32.226 31.823 -1.233 0.000 0.982 134 V HN 0.434 nan 8.190 nan 0.000 0.451 135 H N 4.603 123.361 119.070 -0.519 0.000 2.466 135 H HA 0.481 5.038 4.556 0.001 0.000 0.338 135 H C -1.214 173.790 175.328 -0.539 0.000 1.091 135 H CA -0.379 55.407 56.048 -0.437 0.000 1.207 135 H CB 1.759 31.361 29.762 -0.268 0.000 1.466 135 H HN 0.444 nan 8.280 nan 0.000 0.493 136 F N 2.573 122.257 119.950 -0.443 0.000 2.469 136 F HA 0.385 4.913 4.527 0.001 0.000 0.332 136 F C -0.519 174.951 175.800 -0.551 0.000 1.103 136 F CA -0.553 57.260 58.000 -0.311 0.000 0.979 136 F CB 1.099 39.974 39.000 -0.209 0.000 1.137 136 F HN 0.333 nan 8.300 nan 0.000 0.463 137 F N 1.110 121.157 119.950 0.162 0.000 2.576 137 F HA 0.434 4.962 4.527 0.001 0.000 0.313 137 F C -0.322 175.523 175.800 0.075 0.000 1.078 137 F CA -0.980 57.070 58.000 0.083 0.000 0.921 137 F CB 1.939 40.985 39.000 0.076 0.000 1.232 137 F HN 0.289 nan 8.300 nan 0.000 0.459 138 Q N 1.254 121.204 119.800 0.249 0.000 2.271 138 Q HA 0.644 4.984 4.340 0.001 0.000 0.258 138 Q C -0.174 175.909 176.000 0.139 0.000 0.936 138 Q CA -0.619 55.267 55.803 0.138 0.000 0.909 138 Q CB 1.750 30.539 28.738 0.086 0.000 1.253 138 Q HN 0.942 nan 8.270 nan 0.000 0.440 139 G N 2.875 111.731 108.800 0.093 0.000 2.477 139 G HA2 0.436 4.397 3.960 0.001 0.000 0.304 139 G HA3 0.436 4.397 3.960 0.001 0.000 0.304 139 G C -0.179 174.765 174.900 0.075 0.000 1.175 139 G CA -0.478 44.665 45.100 0.072 0.000 0.907 139 G HN 0.685 nan 8.290 nan 0.000 0.509 140 L N 0.068 121.343 121.223 0.086 0.000 2.591 140 L HA 0.338 4.678 4.340 0.001 0.000 0.197 140 L C 2.260 179.166 176.870 0.059 0.000 1.537 140 L CA -0.626 54.259 54.840 0.075 0.000 3.045 140 L CB -0.623 41.492 42.059 0.092 0.000 2.859 140 L HN 0.457 nan 8.230 nan 0.000 0.957 141 L N 0.151 121.410 121.223 0.060 0.000 2.083 141 L HA -0.088 4.253 4.340 0.001 0.000 0.209 141 L C 2.014 178.918 176.870 0.056 0.000 1.083 141 L CA 1.678 56.546 54.840 0.048 0.000 0.752 141 L CB -0.417 41.665 42.059 0.038 0.000 0.899 141 L HN 0.268 nan 8.230 nan 0.000 0.433 142 L N -0.457 120.816 121.223 0.083 0.000 2.610 142 L HA 0.226 4.567 4.340 0.001 0.000 0.232 142 L C 1.203 178.090 176.870 0.028 0.000 1.149 142 L CA 0.175 55.065 54.840 0.084 0.000 0.872 142 L CB -1.342 40.827 42.059 0.183 0.000 0.992 142 L HN 0.469 nan 8.230 nan 0.000 0.447 143 G N -0.158 108.654 108.800 0.020 0.000 2.915 143 G HA2 -0.237 3.723 3.960 0.001 0.000 0.337 143 G HA3 -0.237 3.723 3.960 0.001 0.000 0.337 143 G C 0.568 175.442 174.900 -0.043 0.000 1.477 143 G CA -0.160 44.939 45.100 -0.002 0.000 0.916 143 G HN 0.255 nan 8.290 nan 0.000 0.550 144 A N -1.049 121.749 122.820 -0.036 0.000 2.063 144 A HA 0.402 4.723 4.320 0.001 0.000 0.211 144 A C 1.994 179.526 177.584 -0.087 0.000 1.177 144 A CA 1.797 53.797 52.037 -0.062 0.000 0.759 144 A CB -0.136 18.867 19.000 0.005 0.000 0.857 144 A HN 1.035 nan 8.150 nan 0.000 0.468 145 E N 0.004 120.171 120.200 -0.055 0.000 2.110 145 E HA -0.169 4.182 4.350 0.001 0.000 0.193 145 E C 1.701 178.256 176.600 -0.075 0.000 0.988 145 E CA 1.203 57.573 56.400 -0.051 0.000 0.804 145 E CB -0.300 29.385 29.700 -0.025 0.000 0.745 145 E HN 0.431 nan 8.360 nan 0.000 0.458 146 L N -0.043 121.124 121.223 -0.094 0.000 2.156 146 L HA 0.034 4.375 4.340 0.001 0.000 0.208 146 L C 1.943 178.684 176.870 -0.216 0.000 1.095 146 L CA 1.380 56.160 54.840 -0.100 0.000 0.770 146 L CB -0.161 41.865 42.059 -0.054 0.000 0.914 146 L HN 0.234 nan 8.230 nan 0.000 0.439 147 I N -1.082 119.267 120.570 -0.368 0.000 2.406 147 I HA -0.191 3.980 4.170 0.001 0.000 0.249 147 I C 2.632 178.586 176.117 -0.273 0.000 1.122 147 I CA 0.841 61.808 61.300 -0.555 0.000 1.431 147 I CB -0.427 37.167 38.000 -0.676 0.000 1.087 147 I HN 0.245 nan 8.210 nan 0.000 0.424 148 R N 1.569 121.961 120.500 -0.179 0.000 2.096 148 R HA -0.236 4.105 4.340 0.001 0.000 0.240 148 R C 2.021 178.275 176.300 -0.077 0.000 1.139 148 R CA 1.996 58.032 56.100 -0.107 0.000 0.952 148 R CB -0.178 30.079 30.300 -0.072 0.000 0.854 148 R HN 0.405 nan 8.270 nan 0.000 0.436 149 E N -0.158 120.001 120.200 -0.068 0.000 2.106 149 E HA -0.186 4.165 4.350 0.001 0.000 0.192 149 E C 1.633 178.220 176.600 -0.022 0.000 0.984 149 E CA 1.208 57.588 56.400 -0.033 0.000 0.806 149 E CB -0.094 29.595 29.700 -0.018 0.000 0.750 149 E HN 0.366 nan 8.360 nan 0.000 0.458 150 D N 0.796 121.180 120.400 -0.027 0.000 2.097 150 D HA -0.119 4.521 4.640 0.001 0.000 0.197 150 D C 1.829 178.131 176.300 0.005 0.000 0.984 150 D CA 0.927 54.937 54.000 0.017 0.000 0.826 150 D CB -0.030 40.814 40.800 0.075 0.000 0.973 150 D HN 0.122 nan 8.370 nan 0.000 0.460 151 I N -0.029 120.520 120.570 -0.035 0.000 2.252 151 I HA -0.226 3.944 4.170 0.001 0.000 0.245 151 I C 2.381 178.483 176.117 -0.024 0.000 1.102 151 I CA 0.759 62.038 61.300 -0.036 0.000 1.385 151 I CB -0.211 37.744 38.000 -0.074 0.000 1.064 151 I HN 0.063 nan 8.210 nan 0.000 0.414 152 Q N 1.361 121.145 119.800 -0.026 0.000 2.119 152 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 152 Q C 2.105 178.109 176.000 0.007 0.000 0.972 152 Q CA 2.032 57.828 55.803 -0.012 0.000 0.847 152 Q CB -0.715 28.015 28.738 -0.014 0.000 0.903 152 Q HN 0.461 nan 8.270 nan 0.000 0.433 153 G N -0.186 108.620 108.800 0.010 0.000 2.442 153 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 153 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 153 G C 1.440 176.360 174.900 0.034 0.000 1.141 153 G CA 0.964 46.077 45.100 0.022 0.000 0.763 153 G HN 0.519 nan 8.290 nan 0.000 0.554 154 A N 0.273 123.112 122.820 0.032 0.000 1.929 154 A HA 0.229 4.549 4.320 0.001 0.000 0.216 154 A C 2.414 180.040 177.584 0.069 0.000 1.176 154 A CA 0.904 52.969 52.037 0.047 0.000 0.628 154 A CB -0.276 18.742 19.000 0.030 0.000 0.816 154 A HN 0.348 nan 8.150 nan 0.000 0.444 155 L N -0.860 120.389 121.223 0.043 0.000 1.994 155 L HA -0.263 4.077 4.340 0.001 0.000 0.208 155 L C 2.923 179.855 176.870 0.103 0.000 1.071 155 L CA 1.727 56.605 54.840 0.063 0.000 0.745 155 L CB -0.741 41.330 42.059 0.021 0.000 0.892 155 L HN 0.469 nan 8.230 nan 0.000 0.431 156 Q N -0.248 119.591 119.800 0.065 0.000 2.077 156 Q HA -0.272 4.068 4.340 0.001 0.000 0.206 156 Q C 2.018 178.057 176.000 0.064 0.000 0.989 156 Q CA 2.140 57.976 55.803 0.055 0.000 0.853 156 Q CB -0.376 28.383 28.738 0.034 0.000 0.907 156 Q HN 0.530 nan 8.270 nan 0.000 0.418 157 N N -0.359 118.384 118.700 0.072 0.000 2.013 157 N HA -0.253 4.488 4.740 0.001 0.000 0.195 157 N C 1.912 177.471 175.510 0.082 0.000 1.051 157 N CA 1.357 54.446 53.050 0.065 0.000 0.851 157 N CB -0.240 38.288 38.487 0.069 0.000 1.044 157 N HN 0.227 nan 8.380 nan 0.000 0.422 158 Y N 1.724 122.027 120.300 0.004 0.000 2.069 158 Y HA -0.188 4.363 4.550 0.001 0.000 0.278 158 Y C 1.270 177.172 175.900 0.004 0.000 1.175 158 Y CA 1.595 59.698 58.100 0.005 0.000 1.134 158 Y CB -0.327 38.137 38.460 0.006 0.000 0.965 158 Y HN 0.099 nan 8.280 nan 0.000 0.498 159 R N 0.000 120.584 120.500 0.139 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.133 56.100 0.055 0.000 0.921 159 R CB 0.000 30.366 30.300 0.110 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535