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 2qbk_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 K N 3.702 124.097 120.400 -0.008 0.000 2.189 3 K HA -0.269 4.051 4.320 0.000 0.000 0.207 3 K C 1.406 177.990 176.600 -0.026 0.000 1.046 3 K CA 1.243 57.525 56.287 -0.009 0.000 0.928 3 K CB -0.115 32.390 32.500 0.009 0.000 0.720 3 K HN 0.468 nan 8.250 nan 0.000 0.458 4 K N 1.120 121.506 120.400 -0.023 0.000 2.017 4 K HA -0.013 4.307 4.320 0.000 0.000 0.207 4 K C 2.232 178.796 176.600 -0.059 0.000 1.035 4 K CA 1.132 57.396 56.287 -0.038 0.000 0.947 4 K CB -0.056 32.437 32.500 -0.012 0.000 0.749 4 K HN 0.089 nan 8.250 nan 0.000 0.443 5 S N 1.362 117.037 115.700 -0.041 0.000 2.409 5 S HA -0.280 4.190 4.470 0.000 0.000 0.237 5 S C 2.000 176.566 174.600 -0.057 0.000 1.060 5 S CA 1.504 59.678 58.200 -0.043 0.000 1.052 5 S CB -0.577 62.605 63.200 -0.029 0.000 0.871 5 S HN 0.555 nan 8.310 nan 0.000 0.465 6 A N 1.974 124.760 122.820 -0.058 0.000 1.834 6 A HA -0.193 4.127 4.320 0.000 0.000 0.216 6 A C 2.094 179.619 177.584 -0.098 0.000 1.203 6 A CA 1.897 53.896 52.037 -0.064 0.000 0.621 6 A CB -0.836 18.133 19.000 -0.053 0.000 0.841 6 A HN 0.462 nan 8.150 nan 0.000 0.446 7 R N -0.127 120.287 120.500 -0.145 0.000 2.133 7 R HA -0.194 4.146 4.340 0.000 0.000 0.247 7 R C 1.968 178.145 176.300 -0.206 0.000 1.151 7 R CA 1.920 57.878 56.100 -0.236 0.000 0.971 7 R CB -0.631 29.422 30.300 -0.411 0.000 0.866 7 R HN 0.629 nan 8.270 nan 0.000 0.447 8 I N 0.905 121.381 120.570 -0.155 0.000 2.044 8 I HA -0.409 3.761 4.170 0.000 0.000 0.234 8 I C 2.615 178.677 176.117 -0.092 0.000 1.031 8 I CA 2.191 63.422 61.300 -0.115 0.000 1.305 8 I CB -0.644 37.310 38.000 -0.077 0.000 1.026 8 I HN 0.294 nan 8.210 nan 0.000 0.392 9 R N 1.796 122.253 120.500 -0.072 0.000 2.096 9 R HA -0.202 4.138 4.340 0.000 0.000 0.240 9 R C 2.173 178.438 176.300 -0.058 0.000 1.139 9 R CA 1.674 57.741 56.100 -0.055 0.000 0.952 9 R CB -1.061 29.213 30.300 -0.044 0.000 0.854 9 R HN 0.305 nan 8.270 nan 0.000 0.436 10 R N 0.553 121.011 120.500 -0.070 0.000 2.133 10 R HA -0.189 4.151 4.340 0.000 0.000 0.245 10 R C 2.479 178.743 176.300 -0.061 0.000 1.137 10 R CA 2.060 58.122 56.100 -0.064 0.000 0.947 10 R CB -0.756 29.495 30.300 -0.083 0.000 0.865 10 R HN 0.491 nan 8.270 nan 0.000 0.437 11 A N 0.167 122.937 122.820 -0.083 0.000 2.021 11 A HA -0.025 4.295 4.320 0.000 0.000 0.216 11 A C 2.059 179.609 177.584 -0.057 0.000 1.163 11 A CA 1.124 53.118 52.037 -0.073 0.000 0.676 11 A CB -0.449 18.489 19.000 -0.103 0.000 0.818 11 A HN 0.280 nan 8.150 nan 0.000 0.453 12 T N 0.191 114.711 114.554 -0.056 0.000 2.792 12 T HA -0.245 4.105 4.350 0.000 0.000 0.268 12 T C 1.927 176.608 174.700 -0.033 0.000 1.059 12 T CA 1.918 63.993 62.100 -0.043 0.000 1.136 12 T CB -0.301 68.544 68.868 -0.039 0.000 0.846 12 T HN 0.588 nan 8.240 nan 0.000 0.489 13 R N 1.889 122.371 120.500 -0.031 0.000 2.155 13 R HA 0.074 4.414 4.340 0.000 0.000 0.215 13 R C 2.568 178.856 176.300 -0.020 0.000 1.123 13 R CA 2.021 58.108 56.100 -0.022 0.000 0.882 13 R CB -1.324 28.965 30.300 -0.019 0.000 0.789 13 R HN 0.221 nan 8.270 nan 0.000 0.452 14 A N 0.904 123.713 122.820 -0.019 0.000 1.997 14 A HA -0.191 4.129 4.320 0.000 0.000 0.221 14 A C 2.100 179.671 177.584 -0.021 0.000 1.172 14 A CA 1.852 53.880 52.037 -0.015 0.000 0.645 14 A CB -0.686 18.307 19.000 -0.012 0.000 0.813 14 A HN 0.465 nan 8.150 nan 0.000 0.454 15 R N -1.741 118.741 120.500 -0.030 0.000 2.377 15 R HA -0.046 4.294 4.340 0.000 0.000 0.207 15 R C 1.880 178.165 176.300 -0.025 0.000 1.075 15 R CA 0.991 57.071 56.100 -0.033 0.000 1.035 15 R CB -0.089 30.186 30.300 -0.040 0.000 0.857 15 R HN 0.380 nan 8.270 nan 0.000 0.475 16 R N -0.005 120.483 120.500 -0.019 0.000 2.144 16 R HA 0.120 4.460 4.340 0.000 0.000 0.195 16 R C 1.846 178.140 176.300 -0.011 0.000 1.077 16 R CA 0.517 56.608 56.100 -0.015 0.000 1.120 16 R CB -0.052 30.240 30.300 -0.014 0.000 1.060 16 R HN -0.217 nan 8.270 nan 0.000 0.520 17 K N 0.575 120.970 120.400 -0.009 0.000 2.103 17 K HA -0.101 4.219 4.320 0.000 0.000 0.207 17 K C 1.779 178.377 176.600 -0.003 0.000 1.048 17 K CA 1.127 57.411 56.287 -0.005 0.000 0.930 17 K CB -0.293 32.205 32.500 -0.003 0.000 0.716 17 K HN 0.081 nan 8.250 nan 0.000 0.444 18 L N 1.600 122.819 121.223 -0.007 0.000 2.046 18 L HA -0.184 4.156 4.340 0.000 0.000 0.208 18 L C 2.690 179.556 176.870 -0.007 0.000 1.077 18 L CA 1.684 56.520 54.840 -0.007 0.000 0.747 18 L CB -0.594 41.456 42.059 -0.016 0.000 0.896 18 L HN 0.291 nan 8.230 nan 0.000 0.432 19 Q N -0.725 119.069 119.800 -0.010 0.000 1.990 19 Q HA -0.253 4.087 4.340 0.000 0.000 0.200 19 Q C 2.145 178.142 176.000 -0.005 0.000 0.980 19 Q CA 1.774 57.572 55.803 -0.009 0.000 0.832 19 Q CB -0.373 28.359 28.738 -0.011 0.000 0.897 19 Q HN 0.510 nan 8.270 nan 0.000 0.427 20 E N 0.757 120.954 120.200 -0.004 0.000 2.114 20 E HA -0.233 4.117 4.350 0.000 0.000 0.199 20 E C 1.941 178.541 176.600 0.000 0.000 1.008 20 E CA 1.327 57.726 56.400 -0.002 0.000 0.810 20 E CB -0.344 29.355 29.700 -0.002 0.000 0.739 20 E HN 0.528 nan 8.360 nan 0.000 0.456 21 L N 0.138 121.362 121.223 0.002 0.000 2.465 21 L HA 0.005 4.345 4.340 0.000 0.000 0.224 21 L C 1.024 177.897 176.870 0.006 0.000 1.145 21 L CA 0.555 55.398 54.840 0.005 0.000 0.834 21 L CB -0.420 41.644 42.059 0.008 0.000 0.944 21 L HN 0.342 nan 8.230 nan 0.000 0.451 22 G N 0.783 109.584 108.800 0.003 0.000 2.402 22 G HA2 0.003 3.963 3.960 0.000 0.000 0.241 22 G HA3 0.003 3.963 3.960 0.000 0.000 0.241 22 G C -0.240 174.663 174.900 0.006 0.000 0.871 22 G CA 0.147 45.249 45.100 0.003 0.000 1.232 22 G HN 0.629 nan 8.290 nan 0.000 0.369 23 A N 1.581 124.403 122.820 0.004 0.000 2.594 23 A HA 0.993 5.313 4.320 0.000 0.000 0.296 23 A C 0.150 177.734 177.584 0.001 0.000 1.061 23 A CA 0.302 52.343 52.037 0.007 0.000 0.689 23 A CB 0.882 19.890 19.000 0.014 0.000 1.280 23 A HN 2.216 nan 8.150 nan 0.000 0.406 24 T N 0.243 114.799 114.554 0.003 0.000 2.799 24 T HA 0.509 4.859 4.350 0.000 0.000 0.296 24 T C 0.268 174.960 174.700 -0.015 0.000 0.947 24 T CA -0.291 61.806 62.100 -0.004 0.000 1.141 24 T CB -0.103 68.767 68.868 0.003 0.000 0.891 24 T HN 0.949 nan 8.240 nan 0.000 0.533 25 R N 2.368 122.849 120.500 -0.031 0.000 2.758 25 R HA 0.668 5.008 4.340 0.000 0.000 0.265 25 R C -0.509 175.744 176.300 -0.079 0.000 1.016 25 R CA -1.245 54.819 56.100 -0.060 0.000 1.040 25 R CB 0.652 30.908 30.300 -0.072 0.000 1.152 25 R HN 0.493 nan 8.270 nan 0.000 0.503 26 L N 2.377 123.524 121.223 -0.127 0.000 2.783 26 L HA 0.232 4.572 4.340 0.000 0.000 0.235 26 L C -0.899 175.835 176.870 -0.226 0.000 1.260 26 L CA -0.657 54.112 54.840 -0.118 0.000 1.184 26 L CB 0.687 42.720 42.059 -0.043 0.000 1.472 26 L HN 0.514 nan 8.230 nan 0.000 0.426 27 V N 2.214 122.033 119.914 -0.157 0.000 2.536 27 V HA -0.083 4.037 4.120 0.000 0.000 0.287 27 V C 0.655 176.691 176.094 -0.097 0.000 0.979 27 V CA 0.587 62.801 62.300 -0.143 0.000 1.161 27 V CB 0.079 31.870 31.823 -0.054 0.000 0.915 27 V HN 0.375 nan 8.190 nan 0.000 0.467 28 V N 6.265 126.074 119.914 -0.176 0.000 2.612 28 V HA 0.602 4.722 4.120 0.000 0.000 0.301 28 V C -0.287 175.891 176.094 0.140 0.000 1.046 28 V CA -0.445 61.841 62.300 -0.024 0.000 0.946 28 V CB 1.822 33.591 31.823 -0.090 0.000 1.003 28 V HN 0.945 nan 8.190 nan 0.000 0.459 29 H N 6.189 125.303 119.070 0.074 0.000 2.806 29 H HA 0.542 5.098 4.556 0.000 0.000 0.367 29 H C -1.323 173.917 175.328 -0.146 0.000 1.136 29 H CA -0.779 55.319 56.048 0.083 0.000 1.178 29 H CB 2.029 31.799 29.762 0.013 0.000 1.718 29 H HN 0.785 nan 8.280 nan 0.000 0.540 30 R N 2.340 122.422 120.500 -0.696 0.000 2.740 30 R HA 0.451 4.791 4.340 0.000 0.000 0.282 30 R C -1.172 174.959 176.300 -0.281 0.000 0.969 30 R CA -0.431 55.300 56.100 -0.615 0.000 0.918 30 R CB 2.050 31.621 30.300 -1.216 0.000 1.175 30 R HN 0.801 nan 8.270 nan 0.000 0.464 31 T N 1.473 116.001 114.554 -0.043 0.000 2.868 31 T HA 0.373 4.723 4.350 0.000 0.000 0.306 31 T C -2.233 172.488 174.700 0.035 0.000 1.224 31 T CA -1.532 60.607 62.100 0.066 0.000 1.012 31 T CB 1.775 70.741 68.868 0.164 0.000 1.221 31 T HN 0.342 nan 8.240 nan 0.000 0.499 32 P HA -0.074 nan 4.420 nan 0.000 0.218 32 P C 1.029 178.346 177.300 0.029 0.000 1.154 32 P CA 1.288 64.416 63.100 0.047 0.000 0.872 32 P CB 0.200 31.935 31.700 0.059 0.000 0.790 33 R N -3.778 116.696 120.500 -0.043 0.000 2.316 33 R HA 0.198 4.538 4.340 0.000 0.000 0.201 33 R C 1.003 176.985 176.300 -0.530 0.000 0.888 33 R CA 0.476 56.413 56.100 -0.270 0.000 1.041 33 R CB 0.074 30.180 30.300 -0.324 0.000 1.115 33 R HN 0.351 nan 8.270 nan 0.000 0.559 34 H N -1.089 117.976 119.070 -0.008 0.000 2.858 34 H HA 0.477 5.033 4.556 0.000 0.000 0.318 34 H C -0.551 174.838 175.328 0.102 0.000 1.419 34 H CA -0.741 55.333 56.048 0.044 0.000 1.373 34 H CB 1.716 31.616 29.762 0.229 0.000 1.915 34 H HN -0.214 nan 8.280 nan 0.000 0.704 35 I N 1.601 122.373 120.570 0.336 0.000 2.627 35 I HA 0.151 4.321 4.170 0.000 0.000 0.288 35 I C -0.942 175.380 176.117 0.342 0.000 1.202 35 I CA -0.343 61.117 61.300 0.267 0.000 1.050 35 I CB 1.115 39.167 38.000 0.087 0.000 1.264 35 I HN 0.532 nan 8.210 nan 0.000 0.429 36 Y N 3.922 124.256 120.300 0.057 0.000 2.596 36 Y HA 0.868 5.418 4.550 0.000 0.000 0.326 36 Y C 0.593 176.520 175.900 0.046 0.000 1.167 36 Y CA -0.971 57.146 58.100 0.029 0.000 1.246 36 Y CB 2.225 40.681 38.460 -0.007 0.000 1.347 36 Y HN 0.654 nan 8.280 nan 0.000 0.515 37 A N 1.284 124.213 122.820 0.182 0.000 2.590 37 A HA 0.599 4.919 4.320 0.000 0.000 0.294 37 A C -1.936 175.689 177.584 0.067 0.000 1.046 37 A CA -0.808 51.296 52.037 0.112 0.000 0.684 37 A CB 1.850 20.909 19.000 0.098 0.000 1.279 37 A HN 0.694 nan 8.150 nan 0.000 0.415 38 Q N -0.011 119.814 119.800 0.042 0.000 2.646 38 Q HA 0.497 4.837 4.340 0.000 0.000 0.260 38 Q C -2.011 173.991 176.000 0.002 0.000 0.975 38 Q CA -0.951 54.865 55.803 0.022 0.000 0.936 38 Q CB 1.245 29.999 28.738 0.027 0.000 1.591 38 Q HN 0.852 nan 8.270 nan 0.000 0.412 39 V N 3.545 123.460 119.914 0.002 0.000 2.288 39 V HA 0.354 4.474 4.120 0.000 0.000 0.266 39 V C 0.121 176.211 176.094 -0.007 0.000 1.048 39 V CA -0.349 61.947 62.300 -0.007 0.000 0.842 39 V CB 0.332 32.156 31.823 0.002 0.000 1.064 39 V HN 0.616 nan 8.190 nan 0.000 0.472 40 I N 3.674 124.236 120.570 -0.014 0.000 2.575 40 I HA 0.433 4.603 4.170 0.000 0.000 0.285 40 I C 1.181 177.293 176.117 -0.009 0.000 1.085 40 I CA 0.005 61.299 61.300 -0.010 0.000 1.403 40 I CB 1.071 39.063 38.000 -0.014 0.000 1.409 40 I HN 0.612 nan 8.210 nan 0.000 0.557 41 A N 7.531 130.348 122.820 -0.005 0.000 2.409 41 A HA 0.189 4.509 4.320 0.000 0.000 0.246 41 A C -1.568 176.013 177.584 -0.005 0.000 1.099 41 A CA -0.710 51.325 52.037 -0.003 0.000 0.789 41 A CB -0.507 18.492 19.000 -0.001 0.000 1.053 41 A HN 0.591 nan 8.150 nan 0.000 0.503 42 P HA -0.215 nan 4.420 nan 0.000 0.214 42 P C 0.841 178.138 177.300 -0.005 0.000 1.163 42 P CA 2.048 65.146 63.100 -0.003 0.000 0.889 42 P CB -0.266 31.434 31.700 0.001 0.000 0.790 43 N N -1.082 117.615 118.700 -0.004 0.000 2.334 43 N HA -0.087 4.653 4.740 0.000 0.000 0.187 43 N C 1.334 176.840 175.510 -0.006 0.000 1.016 43 N CA 1.521 54.569 53.050 -0.004 0.000 0.879 43 N CB -1.489 36.996 38.487 -0.003 0.000 0.965 43 N HN 0.250 nan 8.380 nan 0.000 0.438 44 G N -1.911 106.884 108.800 -0.007 0.000 2.143 44 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 44 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 44 G C 0.809 175.704 174.900 -0.008 0.000 0.991 44 G CA 0.611 45.705 45.100 -0.010 0.000 0.689 44 G HN 0.454 nan 8.290 nan 0.000 0.522 45 S N -0.260 115.437 115.700 -0.006 0.000 2.620 45 S HA 0.208 4.678 4.470 0.000 0.000 0.234 45 S C 0.843 175.440 174.600 -0.004 0.000 1.064 45 S CA 0.766 58.962 58.200 -0.005 0.000 0.920 45 S CB 0.223 63.421 63.200 -0.004 0.000 0.826 45 S HN 0.884 nan 8.310 nan 0.000 0.557 46 E N 2.122 122.320 120.200 -0.004 0.000 2.216 46 E HA 0.544 4.894 4.350 0.000 0.000 0.279 46 E C -0.711 175.888 176.600 -0.002 0.000 0.997 46 E CA -0.673 55.725 56.400 -0.003 0.000 0.817 46 E CB 1.274 30.973 29.700 -0.002 0.000 1.096 46 E HN -0.045 nan 8.360 nan 0.000 0.393 47 V N 3.456 123.368 119.914 -0.002 0.000 3.441 47 V HA 0.112 4.232 4.120 0.000 0.000 0.300 47 V C 1.126 177.220 176.094 -0.000 0.000 1.062 47 V CA -0.320 61.979 62.300 -0.001 0.000 1.064 47 V CB 0.731 32.554 31.823 -0.000 0.000 1.197 47 V HN 0.798 nan 8.190 nan 0.000 0.451 48 L N 0.405 121.628 121.223 0.001 0.000 2.678 48 L HA 0.294 4.634 4.340 0.000 0.000 0.211 48 L C 0.455 177.327 176.870 0.004 0.000 1.043 48 L CA 0.448 55.289 54.840 0.003 0.000 0.881 48 L CB 0.590 42.653 42.059 0.005 0.000 1.361 48 L HN 0.656 nan 8.230 nan 0.000 0.484 49 V N -2.602 117.315 119.914 0.004 0.000 3.426 49 V HA 1.008 5.128 4.120 0.000 0.000 0.305 49 V C -0.902 175.193 176.094 0.000 0.000 1.350 49 V CA -0.171 62.132 62.300 0.004 0.000 1.013 49 V CB 1.280 33.110 31.823 0.011 0.000 1.191 49 V HN 0.117 nan 8.190 nan 0.000 0.479 50 A N -1.101 121.718 122.820 -0.001 0.000 2.549 50 A HA 1.028 5.348 4.320 0.000 0.000 0.291 50 A C -0.680 176.893 177.584 -0.017 0.000 1.034 50 A CA -0.219 51.812 52.037 -0.011 0.000 0.655 50 A CB 0.551 19.536 19.000 -0.024 0.000 1.299 50 A HN 2.841 nan 8.150 nan 0.000 0.427 51 A N 0.400 123.200 122.820 -0.034 0.000 2.246 51 A HA 0.731 5.051 4.320 0.000 0.000 0.302 51 A C -0.650 176.886 177.584 -0.079 0.000 0.999 51 A CA 0.488 52.498 52.037 -0.044 0.000 0.998 51 A CB -0.113 18.883 19.000 -0.007 0.000 1.183 51 A HN 2.567 nan 8.150 nan 0.000 0.351 52 S N 0.299 115.908 115.700 -0.151 0.000 2.537 52 S HA 0.627 5.097 4.470 0.000 0.000 0.271 52 S C 0.747 175.202 174.600 -0.243 0.000 1.148 52 S CA 0.090 58.132 58.200 -0.264 0.000 0.868 52 S CB 1.129 63.974 63.200 -0.591 0.000 1.115 52 S HN 1.934 nan 8.310 nan 0.000 0.461 53 T N -1.411 113.034 114.554 -0.182 0.000 2.946 53 T HA -0.122 4.228 4.350 0.000 0.000 0.271 53 T C 1.553 176.177 174.700 -0.128 0.000 1.104 53 T CA 1.363 63.417 62.100 -0.077 0.000 1.114 53 T CB -0.463 68.446 68.868 0.070 0.000 0.867 53 T HN 0.713 nan 8.240 nan 0.000 0.513 54 V N 1.245 120.944 119.914 -0.358 0.000 2.667 54 V HA 0.044 4.164 4.120 0.000 0.000 0.252 54 V C 0.932 176.890 176.094 -0.226 0.000 1.065 54 V CA 0.847 62.909 62.300 -0.396 0.000 1.083 54 V CB -0.514 30.960 31.823 -0.582 0.000 0.692 54 V HN 0.610 nan 8.190 nan 0.000 0.468 55 E N 0.929 121.010 120.200 -0.197 0.000 2.104 55 E HA 0.032 4.382 4.350 0.000 0.000 0.278 55 E C 0.807 177.358 176.600 -0.082 0.000 1.127 55 E CA -0.178 56.146 56.400 -0.126 0.000 0.897 55 E CB 0.945 30.577 29.700 -0.114 0.000 1.043 55 E HN 0.351 nan 8.360 nan 0.000 0.410 56 K N 2.963 123.325 120.400 -0.063 0.000 2.023 56 K HA -0.370 3.950 4.320 0.000 0.000 0.227 56 K C 2.000 178.581 176.600 -0.032 0.000 1.054 56 K CA 2.048 58.312 56.287 -0.039 0.000 0.977 56 K CB -0.305 32.177 32.500 -0.030 0.000 0.733 56 K HN 0.614 nan 8.250 nan 0.000 0.451 57 A N 0.905 123.706 122.820 -0.031 0.000 1.942 57 A HA -0.304 4.016 4.320 0.000 0.000 0.227 57 A C 2.090 179.660 177.584 -0.023 0.000 1.445 57 A CA 2.740 54.762 52.037 -0.025 0.000 0.704 57 A CB -1.115 17.869 19.000 -0.026 0.000 0.841 57 A HN 0.466 nan 8.150 nan 0.000 0.495 58 I N -1.141 119.410 120.570 -0.031 0.000 2.206 58 I HA -0.078 4.092 4.170 0.000 0.000 0.239 58 I C 2.872 178.975 176.117 -0.023 0.000 1.078 58 I CA 0.947 62.231 61.300 -0.027 0.000 1.367 58 I CB -0.795 37.183 38.000 -0.038 0.000 1.078 58 I HN 0.301 nan 8.210 nan 0.000 0.413 59 A N 0.992 123.795 122.820 -0.028 0.000 2.054 59 A HA -0.246 4.074 4.320 0.000 0.000 0.223 59 A C 2.148 179.728 177.584 -0.007 0.000 1.169 59 A CA 1.790 53.817 52.037 -0.017 0.000 0.655 59 A CB -0.573 18.420 19.000 -0.011 0.000 0.812 59 A HN 0.469 nan 8.150 nan 0.000 0.462 60 E N 0.070 120.265 120.200 -0.008 0.000 1.992 60 E HA -0.212 4.138 4.350 0.000 0.000 0.202 60 E C 1.979 178.580 176.600 0.002 0.000 1.007 60 E CA 1.298 57.697 56.400 -0.002 0.000 0.857 60 E CB -0.780 28.918 29.700 -0.005 0.000 0.796 60 E HN 0.651 nan 8.360 nan 0.000 0.486 61 Q N 0.124 119.924 119.800 -0.000 0.000 2.376 61 Q HA -0.081 4.259 4.340 0.000 0.000 0.211 61 Q C 0.528 176.532 176.000 0.006 0.000 0.986 61 Q CA 0.322 56.127 55.803 0.003 0.000 0.886 61 Q CB -0.239 28.499 28.738 0.001 0.000 0.927 61 Q HN 0.181 nan 8.270 nan 0.000 0.457 62 L N 2.218 123.442 121.223 0.003 0.000 2.477 62 L HA -0.038 4.302 4.340 0.000 0.000 0.272 62 L C 1.606 178.488 176.870 0.021 0.000 1.157 62 L CA 0.758 55.600 54.840 0.004 0.000 0.889 62 L CB 0.513 42.564 42.059 -0.013 0.000 1.158 62 L HN 0.162 nan 8.230 nan 0.000 0.473 63 K N 4.790 125.212 120.400 0.037 0.000 1.965 63 K HA -0.176 4.144 4.320 0.000 0.000 0.218 63 K C -0.292 176.382 176.600 0.123 0.000 1.048 63 K CA 1.450 57.778 56.287 0.068 0.000 0.960 63 K CB 0.040 32.583 32.500 0.072 0.000 0.732 63 K HN 0.455 nan 8.250 nan 0.000 0.444 64 Y N 1.571 121.860 120.300 -0.017 0.000 2.361 64 Y HA 0.195 4.745 4.550 0.000 0.000 0.337 64 Y C -1.089 174.792 175.900 -0.033 0.000 0.965 64 Y CA -1.086 56.997 58.100 -0.029 0.000 1.091 64 Y CB 1.330 39.770 38.460 -0.033 0.000 1.182 64 Y HN 0.264 nan 8.280 nan 0.000 0.450 65 T N 1.990 116.130 114.554 -0.690 0.000 2.908 65 T HA 0.347 4.697 4.350 0.000 0.000 0.301 65 T C 1.008 175.273 174.700 -0.725 0.000 1.019 65 T CA 0.377 62.129 62.100 -0.580 0.000 1.152 65 T CB 0.241 68.787 68.868 -0.536 0.000 0.966 65 T HN 1.751 nan 8.240 nan 0.000 0.540 66 G N 2.652 111.275 108.800 -0.295 0.000 2.350 66 G HA2 -0.309 3.651 3.960 0.000 0.000 0.298 66 G HA3 -0.309 3.651 3.960 0.000 0.000 0.298 66 G C 0.140 174.999 174.900 -0.069 0.000 1.037 66 G CA 0.249 45.251 45.100 -0.163 0.000 1.074 66 G HN 1.108 nan 8.290 nan 0.000 0.511 67 N N 0.009 118.714 118.700 0.007 0.000 2.671 67 N HA 0.249 4.989 4.740 0.000 0.000 0.303 67 N C 1.294 176.844 175.510 0.066 0.000 1.351 67 N CA 0.202 53.355 53.050 0.173 0.000 0.991 67 N CB -0.300 38.355 38.487 0.280 0.000 1.307 67 N HN 0.557 nan 8.380 nan 0.000 0.512 68 K N 0.290 120.702 120.400 0.020 0.000 11.088 68 K HA -0.361 3.959 4.320 0.000 0.000 0.518 68 K C 0.678 177.269 176.600 -0.015 0.000 0.411 68 K CA 2.757 59.034 56.287 -0.016 0.000 1.873 68 K CB -1.424 31.062 32.500 -0.023 0.000 0.794 68 K HN 0.531 nan 8.250 nan 0.000 1.246 69 D N 0.121 120.518 120.400 -0.004 0.000 2.263 69 D HA -0.065 4.575 4.640 0.000 0.000 0.208 69 D C 1.558 177.858 176.300 0.001 0.000 0.971 69 D CA 1.488 55.485 54.000 -0.004 0.000 0.867 69 D CB -0.082 40.719 40.800 0.002 0.000 0.929 69 D HN 0.494 nan 8.370 nan 0.000 0.492 70 A N 0.991 123.814 122.820 0.006 0.000 1.897 70 A HA 0.284 4.604 4.320 0.000 0.000 0.215 70 A C 2.253 179.830 177.584 -0.012 0.000 1.181 70 A CA 1.091 53.125 52.037 -0.005 0.000 0.620 70 A CB -0.753 18.236 19.000 -0.018 0.000 0.821 70 A HN 0.339 nan 8.150 nan 0.000 0.443 71 A N -0.877 121.936 122.820 -0.012 0.000 2.281 71 A HA 0.562 4.882 4.320 0.000 0.000 0.231 71 A C 1.458 179.045 177.584 0.005 0.000 1.317 71 A CA 1.005 53.040 52.037 -0.004 0.000 0.959 71 A CB -0.824 18.167 19.000 -0.015 0.000 0.900 71 A HN 0.797 nan 8.150 nan 0.000 0.497 72 A N -0.610 122.213 122.820 0.004 0.000 2.042 72 A HA 0.542 4.862 4.320 0.000 0.000 0.207 72 A C 2.249 179.844 177.584 0.017 0.000 1.598 72 A CA 0.972 53.014 52.037 0.008 0.000 0.818 72 A CB -1.069 17.930 19.000 -0.003 0.000 1.169 72 A HN 1.008 nan 8.150 nan 0.000 0.548 73 A N 0.178 123.004 122.820 0.010 0.000 1.958 73 A HA -0.097 4.223 4.320 0.000 0.000 0.221 73 A C 2.121 179.713 177.584 0.014 0.000 1.178 73 A CA 2.180 54.223 52.037 0.010 0.000 0.642 73 A CB -1.228 17.773 19.000 0.002 0.000 0.816 73 A HN 0.624 nan 8.150 nan 0.000 0.453 74 V N -0.236 119.685 119.914 0.012 0.000 2.317 74 V HA -0.280 3.840 4.120 0.000 0.000 0.251 74 V C 2.702 178.819 176.094 0.038 0.000 1.065 74 V CA 2.196 64.504 62.300 0.014 0.000 1.049 74 V CB -1.605 30.228 31.823 0.017 0.000 0.651 74 V HN 0.633 nan 8.190 nan 0.000 0.450 75 G N -0.874 107.961 108.800 0.057 0.000 2.404 75 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 75 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 75 G C 1.588 176.533 174.900 0.075 0.000 1.189 75 G CA 0.686 45.839 45.100 0.087 0.000 0.796 75 G HN 0.467 nan 8.290 nan 0.000 0.532 76 K N 0.698 121.132 120.400 0.056 0.000 2.281 76 K HA 0.010 4.330 4.320 0.000 0.000 0.203 76 K C 2.571 179.194 176.600 0.039 0.000 1.046 76 K CA 1.037 57.352 56.287 0.047 0.000 0.938 76 K CB -0.183 32.335 32.500 0.030 0.000 0.737 76 K HN 0.251 nan 8.250 nan 0.000 0.458 77 A N 0.559 123.398 122.820 0.032 0.000 1.840 77 A HA -0.098 4.222 4.320 0.000 0.000 0.214 77 A C 2.107 179.706 177.584 0.026 0.000 1.198 77 A CA 1.578 53.627 52.037 0.020 0.000 0.608 77 A CB -0.676 18.328 19.000 0.006 0.000 0.839 77 A HN 0.168 nan 8.150 nan 0.000 0.443 78 V N -0.933 119.002 119.914 0.035 0.000 2.720 78 V HA -0.120 4.000 4.120 0.000 0.000 0.256 78 V C 2.611 178.735 176.094 0.051 0.000 1.082 78 V CA 1.517 63.840 62.300 0.039 0.000 1.101 78 V CB -1.958 29.895 31.823 0.050 0.000 0.693 78 V HN 0.553 nan 8.190 nan 0.000 0.479 79 A N 2.008 124.866 122.820 0.064 0.000 1.828 79 A HA -0.206 4.114 4.320 0.000 0.000 0.215 79 A C 2.288 179.904 177.584 0.054 0.000 1.203 79 A CA 1.831 53.913 52.037 0.075 0.000 0.614 79 A CB -0.652 18.396 19.000 0.081 0.000 0.844 79 A HN 0.666 nan 8.150 nan 0.000 0.445 80 E N -0.430 119.794 120.200 0.040 0.000 2.160 80 E HA -0.264 4.086 4.350 0.000 0.000 0.195 80 E C 2.057 178.672 176.600 0.025 0.000 0.991 80 E CA 1.411 57.828 56.400 0.029 0.000 0.810 80 E CB -0.332 29.381 29.700 0.021 0.000 0.742 80 E HN 0.462 nan 8.360 nan 0.000 0.466 81 R N 1.558 122.072 120.500 0.024 0.000 2.066 81 R HA 0.002 4.342 4.340 0.000 0.000 0.232 81 R C 1.971 178.284 176.300 0.022 0.000 1.131 81 R CA 1.599 57.710 56.100 0.018 0.000 0.955 81 R CB -0.559 29.749 30.300 0.014 0.000 0.851 81 R HN 0.205 nan 8.270 nan 0.000 0.432 82 A N -0.766 122.072 122.820 0.031 0.000 2.327 82 A HA 0.176 4.496 4.320 0.000 0.000 0.228 82 A C 1.071 178.678 177.584 0.038 0.000 1.275 82 A CA 0.252 52.309 52.037 0.033 0.000 0.875 82 A CB -0.059 18.965 19.000 0.041 0.000 0.925 82 A HN 0.296 nan 8.150 nan 0.000 0.493 83 L N -2.464 118.780 121.223 0.033 0.000 2.730 83 L HA 0.275 4.615 4.340 0.000 0.000 0.236 83 L C 1.896 178.780 176.870 0.023 0.000 1.061 83 L CA 0.972 55.831 54.840 0.032 0.000 0.898 83 L CB 0.157 42.237 42.059 0.035 0.000 1.270 83 L HN 0.326 nan 8.230 nan 0.000 0.500 84 E N -0.007 120.205 120.200 0.019 0.000 2.204 84 E HA -0.156 4.194 4.350 0.000 0.000 0.194 84 E C 1.622 178.230 176.600 0.013 0.000 0.989 84 E CA 1.088 57.497 56.400 0.014 0.000 0.824 84 E CB 0.171 29.877 29.700 0.011 0.000 0.756 84 E HN 0.006 nan 8.360 nan 0.000 0.477 85 K N -0.794 119.615 120.400 0.015 0.000 2.486 85 K HA 0.092 4.412 4.320 0.000 0.000 0.194 85 K C 1.010 177.619 176.600 0.015 0.000 1.033 85 K CA 0.786 57.081 56.287 0.013 0.000 1.004 85 K CB 0.126 32.634 32.500 0.014 0.000 0.798 85 K HN 0.286 nan 8.250 nan 0.000 0.495 86 G N 1.570 110.381 108.800 0.018 0.000 2.137 86 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 86 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 86 G C 0.053 174.967 174.900 0.023 0.000 1.002 86 G CA -0.184 44.927 45.100 0.019 0.000 0.702 86 G HN 0.136 nan 8.290 nan 0.000 0.515 87 I N -0.018 120.569 120.570 0.028 0.000 2.488 87 I HA 0.757 4.927 4.170 0.000 0.000 0.299 87 I C 0.436 176.581 176.117 0.046 0.000 0.984 87 I CA -0.490 60.831 61.300 0.033 0.000 1.250 87 I CB 1.552 39.571 38.000 0.031 0.000 1.389 87 I HN 0.315 nan 8.210 nan 0.000 0.488 88 K N 3.095 123.527 120.400 0.053 0.000 2.642 88 K HA 0.205 4.525 4.320 0.000 0.000 0.290 88 K C -1.738 174.911 176.600 0.081 0.000 1.006 88 K CA -0.528 55.803 56.287 0.073 0.000 0.869 88 K CB 1.413 33.949 32.500 0.060 0.000 1.499 88 K HN 0.550 nan 8.250 nan 0.000 0.403 89 D N 0.987 121.456 120.400 0.114 0.000 4.353 89 D HA -0.128 4.512 4.640 0.000 0.000 0.242 89 D C -0.653 175.714 176.300 0.111 0.000 1.063 89 D CA 1.473 55.545 54.000 0.119 0.000 1.224 89 D CB -0.548 40.297 40.800 0.076 0.000 0.831 89 D HN 0.478 nan 8.370 nan 0.000 0.405 90 V N -0.920 119.083 119.914 0.148 0.000 3.069 90 V HA 0.890 5.010 4.120 0.000 0.000 0.312 90 V C 0.153 176.292 176.094 0.074 0.000 1.369 90 V CA -0.541 61.804 62.300 0.077 0.000 1.047 90 V CB 2.283 34.120 31.823 0.022 0.000 1.098 90 V HN 0.288 nan 8.190 nan 0.000 0.473 91 S N -0.186 115.515 115.700 0.002 0.000 2.648 91 S HA 0.815 5.285 4.470 0.000 0.000 0.305 91 S C -1.260 173.305 174.600 -0.058 0.000 1.094 91 S CA -0.219 57.987 58.200 0.009 0.000 0.983 91 S CB 1.795 65.004 63.200 0.014 0.000 1.101 91 S HN 0.885 nan 8.310 nan 0.000 0.514 92 F N 2.465 122.301 119.950 -0.191 0.000 2.434 92 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 92 F C -0.711 175.047 175.800 -0.069 0.000 1.115 92 F CA -1.009 56.865 58.000 -0.209 0.000 1.010 92 F CB 0.893 39.744 39.000 -0.247 0.000 1.234 92 F HN 0.506 nan 8.300 nan 0.000 0.439 93 D N 5.595 125.721 120.400 -0.457 0.000 2.468 93 D HA 0.108 4.748 4.640 0.000 0.000 0.218 93 D C 1.364 177.390 176.300 -0.457 0.000 1.155 93 D CA -0.386 53.423 54.000 -0.318 0.000 0.924 93 D CB 0.514 41.191 40.800 -0.206 0.000 1.029 93 D HN 0.739 nan 8.370 nan 0.000 0.515 94 R N 1.487 121.814 120.500 -0.290 0.000 2.377 94 R HA -0.049 4.291 4.340 0.000 0.000 0.207 94 R C 0.302 176.613 176.300 0.019 0.000 1.075 94 R CA 0.287 56.342 56.100 -0.076 0.000 1.035 94 R CB -0.478 29.985 30.300 0.271 0.000 0.857 94 R HN 0.158 nan 8.270 nan 0.000 0.475 95 S N 0.345 115.997 115.700 -0.081 0.000 3.477 95 S HA -0.154 4.316 4.470 0.000 0.000 0.371 95 S C 1.062 175.507 174.600 -0.259 0.000 0.965 95 S CA 0.890 59.020 58.200 -0.116 0.000 1.239 95 S CB -1.679 61.483 63.200 -0.063 0.000 0.918 95 S HN 1.018 nan 8.310 nan 0.000 0.498 96 G N -0.685 108.007 108.800 -0.181 0.000 2.189 96 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 96 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 96 G C -0.121 174.618 174.900 -0.268 0.000 0.975 96 G CA 0.289 45.243 45.100 -0.243 0.000 0.644 96 G HN 0.636 nan 8.290 nan 0.000 0.537 97 F N 1.737 121.690 119.950 0.005 0.000 2.350 97 F HA 0.432 4.959 4.527 0.000 0.000 0.365 97 F C 1.051 176.917 175.800 0.111 0.000 1.122 97 F CA -1.253 56.766 58.000 0.032 0.000 1.139 97 F CB 1.253 40.257 39.000 0.007 0.000 1.220 97 F HN 0.011 nan 8.300 nan 0.000 0.499 98 Q N 3.733 123.706 119.800 0.288 0.000 2.841 98 Q HA -0.222 4.118 4.340 0.000 0.000 0.330 98 Q C -0.448 175.747 176.000 0.325 0.000 1.136 98 Q CA 0.362 56.320 55.803 0.258 0.000 1.129 98 Q CB -0.282 28.576 28.738 0.199 0.000 0.992 98 Q HN 0.631 nan 8.270 nan 0.000 0.411 99 Y N 5.913 126.347 120.300 0.224 0.000 2.781 99 Y HA -0.146 4.404 4.550 -0.000 0.000 0.365 99 Y C 0.877 176.918 175.900 0.236 0.000 1.291 99 Y CA 1.406 59.644 58.100 0.230 0.000 1.772 99 Y CB -0.278 38.313 38.460 0.219 0.000 1.361 99 Y HN 0.703 nan 8.280 nan 0.000 0.484 100 H N 1.563 120.533 119.070 -0.167 0.000 1.947 100 H HA 0.043 4.599 4.556 0.000 0.000 0.128 100 H C 1.049 176.296 175.328 -0.135 0.000 0.904 100 H CA 0.762 56.712 56.048 -0.163 0.000 0.522 100 H CB -0.316 29.440 29.762 -0.010 0.000 0.446 100 H HN 0.677 nan 8.280 nan 0.000 0.300 101 G N 1.676 110.229 108.800 -0.410 0.000 2.832 101 G HA2 0.089 4.049 3.960 0.000 0.000 0.187 101 G HA3 0.089 4.049 3.960 0.000 0.000 0.187 101 G C 1.311 176.058 174.900 -0.255 0.000 1.817 101 G CA 0.124 44.975 45.100 -0.416 0.000 0.896 101 G HN 0.207 nan 8.290 nan 0.000 0.453 102 R N -0.450 119.960 120.500 -0.150 0.000 2.119 102 R HA 0.027 4.367 4.340 0.000 0.000 0.222 102 R C 2.498 178.752 176.300 -0.077 0.000 1.088 102 R CA 0.675 56.711 56.100 -0.107 0.000 0.984 102 R CB -0.368 29.881 30.300 -0.085 0.000 0.884 102 R HN 0.271 nan 8.270 nan 0.000 0.447 103 V N 1.182 121.062 119.914 -0.056 0.000 2.970 103 V HA -0.162 3.958 4.120 0.000 0.000 0.260 103 V C 2.463 178.539 176.094 -0.031 0.000 1.100 103 V CA 1.190 63.535 62.300 0.076 0.000 1.122 103 V CB -0.445 31.498 31.823 0.201 0.000 0.721 103 V HN 0.247 nan 8.190 nan 0.000 0.483 104 Q N 0.900 120.542 119.800 -0.262 0.000 1.993 104 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 104 Q C 1.499 177.316 176.000 -0.305 0.000 0.984 104 Q CA 1.822 57.284 55.803 -0.569 0.000 0.837 104 Q CB -0.314 28.121 28.738 -0.504 0.000 0.902 104 Q HN 0.650 nan 8.270 nan 0.000 0.423 105 A N -0.158 122.557 122.820 -0.176 0.000 2.292 105 A HA 0.294 4.614 4.320 0.000 0.000 0.265 105 A C 1.316 178.882 177.584 -0.029 0.000 1.133 105 A CA 0.479 52.463 52.037 -0.089 0.000 0.807 105 A CB -0.052 18.907 19.000 -0.068 0.000 1.102 105 A HN 0.731 nan 8.150 nan 0.000 0.502 106 L N -3.600 117.630 121.223 0.011 0.000 3.737 106 L HA -0.309 4.031 4.340 0.000 0.000 0.370 106 L C 1.564 178.490 176.870 0.093 0.000 0.709 106 L CA 3.517 58.396 54.840 0.066 0.000 2.983 106 L CB -2.127 39.992 42.059 0.099 0.000 0.704 106 L HN 1.507 nan 8.230 nan 0.000 0.728 107 A N 0.983 123.812 122.820 0.015 0.000 1.823 107 A HA -0.039 4.281 4.320 0.000 0.000 0.214 107 A C 1.833 179.507 177.584 0.150 0.000 1.225 107 A CA 1.754 53.738 52.037 -0.087 0.000 0.604 107 A CB -1.169 17.545 19.000 -0.477 0.000 0.878 107 A HN 0.896 nan 8.150 nan 0.000 0.450 108 D N 0.600 121.019 120.400 0.032 0.000 2.309 108 D HA -0.007 4.633 4.640 0.000 0.000 0.212 108 D C 1.637 177.926 176.300 -0.017 0.000 0.968 108 D CA 1.419 55.404 54.000 -0.024 0.000 0.882 108 D CB -0.513 40.272 40.800 -0.025 0.000 0.918 108 D HN 0.376 nan 8.370 nan 0.000 0.503 109 A N 1.332 124.165 122.820 0.022 0.000 1.832 109 A HA 0.212 4.532 4.320 0.000 0.000 0.214 109 A C 2.521 180.141 177.584 0.060 0.000 1.204 109 A CA 2.175 54.229 52.037 0.028 0.000 0.606 109 A CB -1.110 17.908 19.000 0.031 0.000 0.849 109 A HN 0.329 nan 8.150 nan 0.000 0.445 110 A N -0.361 122.537 122.820 0.130 0.000 1.940 110 A HA -0.192 4.128 4.320 0.000 0.000 0.219 110 A C 2.229 179.928 177.584 0.192 0.000 1.176 110 A CA 2.014 54.161 52.037 0.183 0.000 0.631 110 A CB -0.514 18.641 19.000 0.258 0.000 0.814 110 A HN 0.564 nan 8.150 nan 0.000 0.446 111 R N -0.392 120.197 120.500 0.149 0.000 2.080 111 R HA -0.172 4.168 4.340 0.000 0.000 0.236 111 R C 2.279 178.500 176.300 -0.133 0.000 1.137 111 R CA 1.787 57.750 56.100 -0.228 0.000 0.943 111 R CB -0.271 29.592 30.300 -0.729 0.000 0.846 111 R HN 0.550 nan 8.270 nan 0.000 0.431 112 E N 0.423 120.573 120.200 -0.083 0.000 2.204 112 E HA -0.118 4.232 4.350 0.000 0.000 0.194 112 E C 1.138 177.726 176.600 -0.020 0.000 0.989 112 E CA 1.182 57.548 56.400 -0.056 0.000 0.824 112 E CB -0.004 29.671 29.700 -0.042 0.000 0.756 112 E HN 0.457 nan 8.360 nan 0.000 0.477 113 A N -0.196 122.629 122.820 0.008 0.000 2.255 113 A HA 0.237 4.557 4.320 0.000 0.000 0.206 113 A C 1.561 179.162 177.584 0.027 0.000 1.193 113 A CA 1.261 53.312 52.037 0.023 0.000 0.794 113 A CB -0.422 18.604 19.000 0.043 0.000 0.794 113 A HN 0.447 nan 8.150 nan 0.000 0.481 114 G N -1.625 107.185 108.800 0.016 0.000 2.491 114 G HA2 -0.158 3.802 3.960 0.000 0.000 0.203 114 G HA3 -0.158 3.802 3.960 0.000 0.000 0.203 114 G C 0.161 175.083 174.900 0.037 0.000 1.052 114 G CA -0.126 44.986 45.100 0.020 0.000 0.675 114 G HN 0.272 nan 8.290 nan 0.000 0.504 115 L N 0.992 122.267 121.223 0.087 0.000 2.535 115 L HA 0.283 4.623 4.340 0.000 0.000 0.301 115 L C 0.686 177.623 176.870 0.111 0.000 1.275 115 L CA 1.169 56.110 54.840 0.168 0.000 0.843 115 L CB 0.584 42.857 42.059 0.357 0.000 1.094 115 L HN 0.558 nan 8.230 nan 0.000 0.532 116 Q N 2.707 122.619 119.800 0.186 0.000 2.357 116 Q HA 0.587 4.927 4.340 0.000 0.000 0.266 116 Q C -1.003 175.149 176.000 0.252 0.000 1.021 116 Q CA -0.230 55.634 55.803 0.103 0.000 0.784 116 Q CB 1.089 29.873 28.738 0.077 0.000 1.243 116 Q HN 0.361 nan 8.270 nan 0.000 0.465 117 F N 0.000 119.958 119.950 0.014 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.010 58.000 0.017 0.000 1.383 117 F CB 0.000 39.027 39.000 0.045 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574