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 2qbc_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 0.000 176.287 176.300 -0.021 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 3 K N 3.299 123.690 120.400 -0.015 0.000 2.242 3 K HA -0.270 4.050 4.320 -0.000 0.000 0.206 3 K C 1.379 177.955 176.600 -0.041 0.000 1.045 3 K CA 1.218 57.493 56.287 -0.021 0.000 0.930 3 K CB -0.008 32.491 32.500 -0.002 0.000 0.726 3 K HN 0.423 nan 8.250 nan 0.000 0.462 4 K N 1.084 121.464 120.400 -0.034 0.000 2.005 4 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 4 K C 2.206 178.766 176.600 -0.068 0.000 1.044 4 K CA 1.151 57.408 56.287 -0.050 0.000 0.942 4 K CB 0.039 32.526 32.500 -0.022 0.000 0.727 4 K HN 0.111 nan 8.250 nan 0.000 0.439 5 S N 1.118 116.789 115.700 -0.048 0.000 2.420 5 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 5 S C 1.857 176.419 174.600 -0.064 0.000 1.023 5 S CA 1.233 59.404 58.200 -0.049 0.000 0.991 5 S CB -0.368 62.811 63.200 -0.034 0.000 0.792 5 S HN 0.507 nan 8.310 nan 0.000 0.488 6 A N 2.237 125.016 122.820 -0.069 0.000 1.821 6 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 6 A C 2.045 179.560 177.584 -0.114 0.000 1.214 6 A CA 1.565 53.556 52.037 -0.077 0.000 0.608 6 A CB -0.868 18.092 19.000 -0.067 0.000 0.862 6 A HN 0.418 nan 8.150 nan 0.000 0.448 7 R N -0.047 120.354 120.500 -0.165 0.000 2.159 7 R HA -0.243 4.097 4.340 -0.000 0.000 0.249 7 R C 1.983 178.146 176.300 -0.228 0.000 1.136 7 R CA 2.358 58.300 56.100 -0.265 0.000 0.951 7 R CB -0.813 29.220 30.300 -0.446 0.000 0.876 7 R HN 0.593 nan 8.270 nan 0.000 0.440 8 I N 0.751 121.211 120.570 -0.183 0.000 2.064 8 I HA -0.432 3.738 4.170 -0.000 0.000 0.234 8 I C 2.651 178.702 176.117 -0.109 0.000 1.019 8 I CA 2.330 63.548 61.300 -0.135 0.000 1.301 8 I CB -0.693 37.252 38.000 -0.092 0.000 1.017 8 I HN 0.341 nan 8.210 nan 0.000 0.392 9 R N 1.855 122.303 120.500 -0.087 0.000 2.103 9 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 9 R C 2.132 178.389 176.300 -0.072 0.000 1.142 9 R CA 1.685 57.745 56.100 -0.068 0.000 0.960 9 R CB -0.991 29.276 30.300 -0.055 0.000 0.858 9 R HN 0.349 nan 8.270 nan 0.000 0.439 10 R N 0.387 120.834 120.500 -0.088 0.000 2.139 10 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 10 R C 2.219 178.468 176.300 -0.084 0.000 1.145 10 R CA 1.541 57.591 56.100 -0.083 0.000 0.976 10 R CB -0.403 29.836 30.300 -0.101 0.000 0.866 10 R HN 0.475 nan 8.270 nan 0.000 0.449 11 A N 0.081 122.838 122.820 -0.105 0.000 2.115 11 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 11 A C 1.934 179.473 177.584 -0.075 0.000 1.169 11 A CA 0.512 52.490 52.037 -0.098 0.000 0.787 11 A CB -0.159 18.762 19.000 -0.131 0.000 0.858 11 A HN 0.153 nan 8.150 nan 0.000 0.474 12 T N 0.293 114.806 114.554 -0.068 0.000 2.848 12 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 12 T C 1.942 176.616 174.700 -0.043 0.000 1.081 12 T CA 1.846 63.915 62.100 -0.052 0.000 1.125 12 T CB -0.261 68.579 68.868 -0.046 0.000 0.848 12 T HN 0.556 nan 8.240 nan 0.000 0.503 13 R N 1.864 122.338 120.500 -0.043 0.000 2.104 13 R HA 0.140 4.480 4.340 -0.000 0.000 0.219 13 R C 2.572 178.852 176.300 -0.033 0.000 1.150 13 R CA 1.875 57.954 56.100 -0.035 0.000 0.900 13 R CB -1.265 29.015 30.300 -0.033 0.000 0.804 13 R HN 0.206 nan 8.270 nan 0.000 0.448 14 A N 0.929 123.726 122.820 -0.037 0.000 1.986 14 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 14 A C 2.062 179.623 177.584 -0.039 0.000 1.171 14 A CA 1.708 53.724 52.037 -0.036 0.000 0.640 14 A CB -0.631 18.344 19.000 -0.042 0.000 0.811 14 A HN 0.418 nan 8.150 nan 0.000 0.451 15 R N -1.692 118.780 120.500 -0.047 0.000 2.357 15 R HA 0.010 4.350 4.340 -0.000 0.000 0.202 15 R C 1.758 178.039 176.300 -0.032 0.000 1.047 15 R CA 0.854 56.927 56.100 -0.045 0.000 1.034 15 R CB -0.058 30.212 30.300 -0.051 0.000 0.875 15 R HN 0.362 nan 8.270 nan 0.000 0.473 16 R N -0.156 120.327 120.500 -0.028 0.000 2.276 16 R HA 0.116 4.456 4.340 -0.000 0.000 0.195 16 R C 1.747 178.037 176.300 -0.017 0.000 0.908 16 R CA 0.469 56.557 56.100 -0.021 0.000 1.083 16 R CB 0.164 30.451 30.300 -0.021 0.000 1.182 16 R HN -0.225 nan 8.270 nan 0.000 0.608 17 K N 0.325 120.715 120.400 -0.017 0.000 2.365 17 K HA 0.033 4.353 4.320 -0.000 0.000 0.199 17 K C 1.288 177.882 176.600 -0.010 0.000 1.045 17 K CA 0.608 56.888 56.287 -0.012 0.000 0.962 17 K CB 0.102 32.595 32.500 -0.012 0.000 0.759 17 K HN 0.106 nan 8.250 nan 0.000 0.469 18 L N 1.105 122.319 121.223 -0.015 0.000 2.127 18 L HA -0.043 4.297 4.340 -0.000 0.000 0.203 18 L C 2.572 179.436 176.870 -0.010 0.000 1.080 18 L CA 1.516 56.349 54.840 -0.013 0.000 0.768 18 L CB -0.669 41.377 42.059 -0.023 0.000 0.924 18 L HN 0.219 nan 8.230 nan 0.000 0.444 19 Q N -0.543 119.249 119.800 -0.012 0.000 2.020 19 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 19 Q C 2.083 178.079 176.000 -0.006 0.000 0.982 19 Q CA 1.881 57.678 55.803 -0.009 0.000 0.838 19 Q CB -0.285 28.446 28.738 -0.011 0.000 0.899 19 Q HN 0.494 nan 8.270 nan 0.000 0.423 20 E N 0.797 120.993 120.200 -0.007 0.000 2.097 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 20 E C 1.895 178.494 176.600 -0.002 0.000 1.000 20 E CA 1.243 57.640 56.400 -0.004 0.000 0.804 20 E CB -0.318 29.379 29.700 -0.005 0.000 0.740 20 E HN 0.543 nan 8.360 nan 0.000 0.454 21 L N 0.520 121.742 121.223 -0.001 0.000 2.622 21 L HA 0.020 4.360 4.340 -0.000 0.000 0.233 21 L C 0.986 177.858 176.870 0.004 0.000 1.156 21 L CA 0.429 55.270 54.840 0.003 0.000 0.866 21 L CB -0.590 41.472 42.059 0.005 0.000 0.980 21 L HN 0.290 nan 8.230 nan 0.000 0.448 22 G N 1.069 109.870 108.800 0.002 0.000 2.274 22 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.251 22 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.251 22 G C -0.146 174.757 174.900 0.005 0.000 0.836 22 G CA 0.263 45.365 45.100 0.003 0.000 1.246 22 G HN 0.620 nan 8.290 nan 0.000 0.355 23 A N 1.246 124.068 122.820 0.004 0.000 2.582 23 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 23 A C -0.012 177.574 177.584 0.003 0.000 1.059 23 A CA 0.434 52.476 52.037 0.007 0.000 0.705 23 A CB 1.139 20.146 19.000 0.012 0.000 1.279 23 A HN 1.874 nan 8.150 nan 0.000 0.404 24 T N 1.383 115.940 114.554 0.006 0.000 2.870 24 T HA 0.480 4.830 4.350 -0.000 0.000 0.300 24 T C 0.418 175.115 174.700 -0.005 0.000 0.989 24 T CA 0.056 62.157 62.100 0.002 0.000 1.139 24 T CB -0.243 68.629 68.868 0.007 0.000 0.920 24 T HN 0.847 nan 8.240 nan 0.000 0.537 25 R N 3.548 124.041 120.500 -0.012 0.000 2.873 25 R HA 0.641 4.981 4.340 -0.000 0.000 0.264 25 R C -0.727 175.561 176.300 -0.019 0.000 1.026 25 R CA -1.153 54.932 56.100 -0.026 0.000 1.002 25 R CB 0.693 30.971 30.300 -0.037 0.000 1.174 25 R HN 0.467 nan 8.270 nan 0.000 0.488 26 L N 2.500 123.714 121.223 -0.016 0.000 2.719 26 L HA 0.217 4.557 4.340 -0.000 0.000 0.236 26 L C -0.863 176.038 176.870 0.052 0.000 1.285 26 L CA -0.723 54.144 54.840 0.046 0.000 1.222 26 L CB 0.526 42.628 42.059 0.072 0.000 1.493 26 L HN 0.516 nan 8.230 nan 0.000 0.415 27 V N 2.418 122.334 119.914 0.002 0.000 2.536 27 V HA -0.079 4.040 4.120 -0.000 0.000 0.287 27 V C 0.739 176.865 176.094 0.052 0.000 0.979 27 V CA 0.456 62.748 62.300 -0.014 0.000 1.161 27 V CB -0.032 31.800 31.823 0.016 0.000 0.915 27 V HN 0.385 nan 8.190 nan 0.000 0.467 28 V N 5.874 125.790 119.914 0.002 0.000 2.713 28 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 28 V C -0.249 175.964 176.094 0.197 0.000 1.052 28 V CA -0.445 61.934 62.300 0.132 0.000 0.967 28 V CB 1.855 33.775 31.823 0.162 0.000 1.019 28 V HN 0.978 nan 8.190 nan 0.000 0.459 29 H N 6.018 125.151 119.070 0.105 0.000 2.930 29 H HA 0.564 5.120 4.556 0.000 0.000 0.371 29 H C -1.385 173.848 175.328 -0.158 0.000 1.169 29 H CA -0.825 55.268 56.048 0.075 0.000 1.157 29 H CB 2.050 31.816 29.762 0.006 0.000 1.789 29 H HN 0.768 nan 8.280 nan 0.000 0.547 30 R N 2.531 122.631 120.500 -0.666 0.000 2.628 30 R HA 0.419 4.759 4.340 -0.000 0.000 0.288 30 R C -1.422 174.739 176.300 -0.231 0.000 0.980 30 R CA -0.427 55.338 56.100 -0.558 0.000 0.891 30 R CB 2.054 31.652 30.300 -1.170 0.000 1.188 30 R HN 0.787 nan 8.270 nan 0.000 0.450 31 T N 2.296 116.869 114.554 0.032 0.000 2.900 31 T HA 0.403 4.753 4.350 -0.000 0.000 0.303 31 T C -2.189 172.552 174.700 0.069 0.000 1.142 31 T CA -1.743 60.429 62.100 0.119 0.000 1.007 31 T CB 1.815 70.810 68.868 0.212 0.000 1.156 31 T HN 0.363 nan 8.240 nan 0.000 0.490 32 P HA -0.092 nan 4.420 nan 0.000 0.218 32 P C 1.112 178.432 177.300 0.033 0.000 1.154 32 P CA 1.252 64.388 63.100 0.059 0.000 0.872 32 P CB 0.228 31.969 31.700 0.068 0.000 0.790 33 R N -3.426 117.056 120.500 -0.030 0.000 2.191 33 R HA 0.173 4.513 4.340 -0.000 0.000 0.196 33 R C 1.268 177.273 176.300 -0.491 0.000 0.991 33 R CA 0.754 56.696 56.100 -0.263 0.000 1.075 33 R CB -0.064 30.037 30.300 -0.331 0.000 1.040 33 R HN 0.342 nan 8.270 nan 0.000 0.526 34 H N -1.097 117.983 119.070 0.016 0.000 2.810 34 H HA 0.444 5.000 4.556 -0.000 0.000 0.316 34 H C -0.482 174.931 175.328 0.140 0.000 1.426 34 H CA -0.684 55.398 56.048 0.057 0.000 1.413 34 H CB 1.534 31.412 29.762 0.193 0.000 1.874 34 H HN -0.164 nan 8.280 nan 0.000 0.737 35 I N 1.520 122.296 120.570 0.342 0.000 2.627 35 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 35 I C -0.901 175.425 176.117 0.349 0.000 1.202 35 I CA -0.379 61.100 61.300 0.298 0.000 1.050 35 I CB 1.115 39.180 38.000 0.107 0.000 1.264 35 I HN 0.538 nan 8.210 nan 0.000 0.429 36 Y N 3.912 124.256 120.300 0.073 0.000 2.596 36 Y HA 0.854 5.404 4.550 0.000 0.000 0.326 36 Y C 0.533 176.480 175.900 0.079 0.000 1.167 36 Y CA -1.172 56.954 58.100 0.044 0.000 1.246 36 Y CB 2.164 40.620 38.460 -0.006 0.000 1.347 36 Y HN 0.625 nan 8.280 nan 0.000 0.515 37 A N 1.720 124.675 122.820 0.225 0.000 2.562 37 A HA 0.454 4.774 4.320 -0.000 0.000 0.305 37 A C -1.755 175.899 177.584 0.116 0.000 1.059 37 A CA -0.837 51.303 52.037 0.171 0.000 0.835 37 A CB 1.030 20.118 19.000 0.147 0.000 1.299 37 A HN 0.665 nan 8.150 nan 0.000 0.392 38 Q N 0.925 120.790 119.800 0.108 0.000 2.340 38 Q HA 0.698 5.038 4.340 -0.000 0.000 0.276 38 Q C -1.775 174.258 176.000 0.055 0.000 1.048 38 Q CA -1.031 54.814 55.803 0.070 0.000 0.832 38 Q CB 2.227 31.005 28.738 0.067 0.000 1.373 38 Q HN 0.579 nan 8.270 nan 0.000 0.409 39 V N 3.998 123.935 119.914 0.038 0.000 2.304 39 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 39 V C -0.086 176.019 176.094 0.018 0.000 1.036 39 V CA -0.331 61.984 62.300 0.025 0.000 0.840 39 V CB 0.362 32.198 31.823 0.021 0.000 1.036 39 V HN 0.653 nan 8.190 nan 0.000 0.466 40 I N 3.731 124.310 120.570 0.015 0.000 2.532 40 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 40 I C 1.099 177.220 176.117 0.006 0.000 1.014 40 I CA -0.234 61.072 61.300 0.010 0.000 1.340 40 I CB 1.282 39.287 38.000 0.009 0.000 1.422 40 I HN 0.602 nan 8.210 nan 0.000 0.528 41 A N 6.979 129.803 122.820 0.006 0.000 2.475 41 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 41 A C -1.604 175.981 177.584 0.003 0.000 1.087 41 A CA -0.632 51.408 52.037 0.005 0.000 0.779 41 A CB -0.546 18.457 19.000 0.005 0.000 1.036 41 A HN 0.599 nan 8.150 nan 0.000 0.506 42 P HA -0.201 nan 4.420 nan 0.000 0.215 42 P C 0.738 178.038 177.300 -0.001 0.000 1.157 42 P CA 1.962 65.063 63.100 0.001 0.000 0.874 42 P CB -0.234 31.468 31.700 0.003 0.000 0.790 43 N N -1.098 117.602 118.700 0.000 0.000 2.635 43 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 43 N C 1.302 176.810 175.510 -0.002 0.000 1.155 43 N CA 1.224 54.274 53.050 -0.001 0.000 0.927 43 N CB -1.552 36.935 38.487 -0.000 0.000 0.976 43 N HN 0.206 nan 8.380 nan 0.000 0.448 44 G N -1.474 107.325 108.800 -0.002 0.000 2.180 44 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 44 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 44 G C 0.975 175.875 174.900 -0.000 0.000 0.989 44 G CA 0.906 46.004 45.100 -0.002 0.000 0.692 44 G HN 0.462 nan 8.290 nan 0.000 0.526 45 S N 0.244 115.945 115.700 0.000 0.000 2.370 45 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 45 S C 1.016 175.618 174.600 0.003 0.000 1.033 45 S CA 0.936 59.136 58.200 0.001 0.000 0.941 45 S CB 0.036 63.236 63.200 0.000 0.000 0.886 45 S HN 0.820 nan 8.310 nan 0.000 0.521 46 E N 2.112 122.314 120.200 0.003 0.000 2.277 46 E HA 0.473 4.823 4.350 -0.000 0.000 0.274 46 E C -0.793 175.811 176.600 0.006 0.000 1.022 46 E CA -0.485 55.917 56.400 0.004 0.000 0.853 46 E CB 1.193 30.895 29.700 0.004 0.000 1.086 46 E HN 0.024 nan 8.360 nan 0.000 0.397 47 V N 2.758 122.677 119.914 0.008 0.000 2.837 47 V HA 0.200 4.320 4.120 -0.000 0.000 0.310 47 V C 1.239 177.339 176.094 0.010 0.000 1.059 47 V CA -0.500 61.806 62.300 0.011 0.000 1.004 47 V CB 1.115 32.946 31.823 0.013 0.000 1.045 47 V HN 0.703 nan 8.190 nan 0.000 0.465 48 L N 2.093 123.323 121.223 0.012 0.000 2.590 48 L HA 0.372 4.712 4.340 -0.000 0.000 0.181 48 L C 0.349 177.226 176.870 0.012 0.000 1.134 48 L CA 0.510 55.357 54.840 0.011 0.000 0.850 48 L CB 0.410 42.477 42.059 0.013 0.000 1.172 48 L HN 0.628 nan 8.230 nan 0.000 0.498 49 V N -2.743 117.180 119.914 0.015 0.000 3.102 49 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 49 V C -0.938 175.166 176.094 0.017 0.000 1.135 49 V CA -0.506 61.803 62.300 0.014 0.000 1.022 49 V CB 1.736 33.569 31.823 0.017 0.000 1.056 49 V HN 0.160 nan 8.190 nan 0.000 0.436 50 A N 0.986 123.813 122.820 0.011 0.000 2.593 50 A HA 1.098 5.418 4.320 -0.000 0.000 0.290 50 A C -0.373 177.208 177.584 -0.004 0.000 1.126 50 A CA -0.472 51.571 52.037 0.009 0.000 0.695 50 A CB 1.694 20.694 19.000 -0.001 0.000 1.290 50 A HN 2.761 nan 8.150 nan 0.000 0.414 51 A N 0.863 123.675 122.820 -0.014 0.000 2.330 51 A HA 0.601 4.921 4.320 -0.000 0.000 0.303 51 A C -0.544 177.004 177.584 -0.060 0.000 1.150 51 A CA 0.395 52.413 52.037 -0.032 0.000 0.921 51 A CB -0.210 18.787 19.000 -0.005 0.000 1.462 51 A HN 2.077 nan 8.150 nan 0.000 0.388 52 S N 0.399 116.012 115.700 -0.146 0.000 2.513 52 S HA 0.605 5.075 4.470 -0.000 0.000 0.299 52 S C 1.178 175.615 174.600 -0.272 0.000 1.087 52 S CA 0.049 58.081 58.200 -0.280 0.000 1.012 52 S CB 1.423 64.258 63.200 -0.609 0.000 1.044 52 S HN 1.620 nan 8.310 nan 0.000 0.485 53 T N -0.844 113.579 114.554 -0.219 0.000 2.848 53 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 53 T C 1.553 176.154 174.700 -0.164 0.000 1.081 53 T CA 1.469 63.502 62.100 -0.111 0.000 1.125 53 T CB -0.623 68.261 68.868 0.027 0.000 0.848 53 T HN 0.568 nan 8.240 nan 0.000 0.503 54 V N 1.387 121.066 119.914 -0.393 0.000 2.343 54 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 54 V C 1.053 177.008 176.094 -0.232 0.000 1.051 54 V CA 1.218 63.265 62.300 -0.421 0.000 1.036 54 V CB -0.613 30.868 31.823 -0.571 0.000 0.654 54 V HN 0.656 nan 8.190 nan 0.000 0.451 55 E N 0.760 120.838 120.200 -0.203 0.000 2.415 55 E HA -0.062 4.288 4.350 -0.000 0.000 0.260 55 E C 0.891 177.439 176.600 -0.087 0.000 1.016 55 E CA -0.014 56.310 56.400 -0.127 0.000 0.924 55 E CB 0.712 30.347 29.700 -0.109 0.000 0.961 55 E HN 0.388 nan 8.360 nan 0.000 0.459 56 K N 2.886 123.247 120.400 -0.065 0.000 2.015 56 K HA -0.320 4.000 4.320 -0.000 0.000 0.216 56 K C 2.062 178.641 176.600 -0.035 0.000 1.052 56 K CA 1.697 57.959 56.287 -0.042 0.000 0.937 56 K CB -0.257 32.224 32.500 -0.032 0.000 0.719 56 K HN 0.634 nan 8.250 nan 0.000 0.446 57 A N 1.001 123.800 122.820 -0.035 0.000 2.001 57 A HA -0.264 4.056 4.320 -0.000 0.000 0.224 57 A C 2.001 179.570 177.584 -0.026 0.000 1.203 57 A CA 2.352 54.372 52.037 -0.027 0.000 0.667 57 A CB -0.835 18.148 19.000 -0.028 0.000 0.823 57 A HN 0.424 nan 8.150 nan 0.000 0.473 58 I N -1.808 118.741 120.570 -0.035 0.000 2.729 58 I HA 0.073 4.243 4.170 -0.000 0.000 0.256 58 I C 2.701 178.802 176.117 -0.027 0.000 1.115 58 I CA 0.718 61.999 61.300 -0.032 0.000 1.446 58 I CB -0.583 37.391 38.000 -0.043 0.000 1.176 58 I HN 0.209 nan 8.210 nan 0.000 0.446 59 A N 1.171 123.972 122.820 -0.032 0.000 2.084 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 59 A C 2.141 179.720 177.584 -0.009 0.000 1.161 59 A CA 1.516 53.541 52.037 -0.020 0.000 0.653 59 A CB -0.437 18.552 19.000 -0.018 0.000 0.802 59 A HN 0.400 nan 8.150 nan 0.000 0.457 60 E N 0.127 120.321 120.200 -0.010 0.000 1.999 60 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 60 E C 1.959 178.559 176.600 0.000 0.000 0.995 60 E CA 1.081 57.478 56.400 -0.004 0.000 0.825 60 E CB -0.721 28.976 29.700 -0.006 0.000 0.777 60 E HN 0.601 nan 8.360 nan 0.000 0.459 61 Q N 0.320 120.118 119.800 -0.002 0.000 2.364 61 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 61 Q C 0.613 176.616 176.000 0.004 0.000 0.977 61 Q CA 0.332 56.136 55.803 0.001 0.000 0.885 61 Q CB -0.157 28.580 28.738 -0.002 0.000 0.941 61 Q HN 0.229 nan 8.270 nan 0.000 0.464 62 L N 2.157 123.381 121.223 0.002 0.000 2.418 62 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 62 L C 1.711 178.595 176.870 0.023 0.000 1.135 62 L CA 0.344 55.187 54.840 0.005 0.000 0.870 62 L CB 0.643 42.695 42.059 -0.011 0.000 1.154 62 L HN 0.170 nan 8.230 nan 0.000 0.462 63 K N 4.667 125.091 120.400 0.041 0.000 1.969 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.216 63 K C -0.299 176.382 176.600 0.134 0.000 1.048 63 K CA 1.497 57.828 56.287 0.072 0.000 0.948 63 K CB 0.125 32.668 32.500 0.072 0.000 0.726 63 K HN 0.462 nan 8.250 nan 0.000 0.442 64 Y N 1.368 121.659 120.300 -0.016 0.000 2.361 64 Y HA 0.171 4.721 4.550 -0.000 0.000 0.328 64 Y C -1.141 174.740 175.900 -0.031 0.000 1.044 64 Y CA -1.042 57.042 58.100 -0.027 0.000 1.085 64 Y CB 1.346 39.788 38.460 -0.031 0.000 1.194 64 Y HN 0.244 nan 8.280 nan 0.000 0.438 65 T N 1.859 116.035 114.554 -0.630 0.000 2.934 65 T HA 0.387 4.737 4.350 -0.000 0.000 0.306 65 T C 0.953 175.311 174.700 -0.569 0.000 1.042 65 T CA 0.470 62.275 62.100 -0.492 0.000 1.145 65 T CB 0.417 69.013 68.868 -0.452 0.000 0.982 65 T HN 1.871 nan 8.240 nan 0.000 0.544 66 G N 2.491 111.167 108.800 -0.207 0.000 2.324 66 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 66 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 66 G C 0.010 174.931 174.900 0.035 0.000 1.079 66 G CA 0.145 45.193 45.100 -0.087 0.000 1.026 66 G HN 1.162 nan 8.290 nan 0.000 0.506 67 N N -0.092 118.646 118.700 0.064 0.000 2.660 67 N HA 0.279 5.019 4.740 -0.000 0.000 0.316 67 N C 1.485 177.026 175.510 0.051 0.000 1.774 67 N CA -0.067 53.065 53.050 0.137 0.000 0.946 67 N CB -0.252 38.367 38.487 0.221 0.000 1.322 67 N HN 0.452 nan 8.380 nan 0.000 0.492 68 K N 0.047 120.457 120.400 0.016 0.000 10.881 68 K HA -0.346 3.974 4.320 -0.000 0.000 0.508 68 K C 0.827 177.419 176.600 -0.015 0.000 0.426 68 K CA 2.621 58.898 56.287 -0.017 0.000 1.827 68 K CB -1.345 31.139 32.500 -0.028 0.000 0.800 68 K HN 0.563 nan 8.250 nan 0.000 1.232 69 D N 0.921 121.317 120.400 -0.007 0.000 2.182 69 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 69 D C 1.743 178.043 176.300 -0.001 0.000 0.986 69 D CA 1.711 55.707 54.000 -0.007 0.000 0.847 69 D CB -0.173 40.626 40.800 -0.001 0.000 0.942 69 D HN 0.504 nan 8.370 nan 0.000 0.467 70 A N 1.479 124.305 122.820 0.009 0.000 1.898 70 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 70 A C 2.237 179.817 177.584 -0.007 0.000 1.183 70 A CA 1.164 53.203 52.037 0.003 0.000 0.622 70 A CB -0.456 18.549 19.000 0.008 0.000 0.824 70 A HN 0.326 nan 8.150 nan 0.000 0.444 71 A N -1.019 121.797 122.820 -0.005 0.000 2.728 71 A HA 0.602 4.922 4.320 -0.000 0.000 0.258 71 A C 1.109 178.691 177.584 -0.002 0.000 1.454 71 A CA 0.864 52.899 52.037 -0.002 0.000 1.146 71 A CB -0.914 18.082 19.000 -0.008 0.000 0.985 71 A HN 0.998 nan 8.150 nan 0.000 0.603 72 A N -0.920 121.898 122.820 -0.003 0.000 1.780 72 A HA 0.544 4.864 4.320 -0.000 0.000 0.208 72 A C 2.044 179.628 177.584 0.001 0.000 1.761 72 A CA 1.020 53.054 52.037 -0.006 0.000 1.183 72 A CB -0.941 18.049 19.000 -0.017 0.000 1.162 72 A HN 1.107 nan 8.150 nan 0.000 0.472 73 A N 0.728 123.547 122.820 -0.002 0.000 1.948 73 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 73 A C 2.166 179.751 177.584 0.001 0.000 1.177 73 A CA 2.607 54.642 52.037 -0.002 0.000 0.636 73 A CB -1.359 17.637 19.000 -0.006 0.000 0.815 73 A HN 1.107 nan 8.150 nan 0.000 0.449 74 V N -1.231 118.684 119.914 0.002 0.000 2.287 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 74 V C 2.569 178.677 176.094 0.023 0.000 1.053 74 V CA 2.038 64.341 62.300 0.004 0.000 1.027 74 V CB -2.009 29.821 31.823 0.011 0.000 0.646 74 V HN 0.466 nan 8.190 nan 0.000 0.447 75 G N -0.571 108.249 108.800 0.033 0.000 2.404 75 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 75 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 75 G C 1.625 176.548 174.900 0.038 0.000 1.174 75 G CA 0.795 45.922 45.100 0.045 0.000 0.780 75 G HN 0.488 nan 8.290 nan 0.000 0.537 76 K N 0.686 121.100 120.400 0.023 0.000 2.442 76 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 76 K C 2.551 179.162 176.600 0.019 0.000 1.044 76 K CA 0.816 57.115 56.287 0.020 0.000 0.948 76 K CB -0.115 32.390 32.500 0.007 0.000 0.762 76 K HN 0.276 nan 8.250 nan 0.000 0.472 77 A N 0.482 123.311 122.820 0.016 0.000 1.850 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 77 A C 2.112 179.706 177.584 0.017 0.000 1.208 77 A CA 1.266 53.309 52.037 0.010 0.000 0.609 77 A CB -0.639 18.361 19.000 -0.001 0.000 0.860 77 A HN 0.135 nan 8.150 nan 0.000 0.448 78 V N -0.691 119.238 119.914 0.025 0.000 2.453 78 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 78 V C 2.662 178.779 176.094 0.038 0.000 1.068 78 V CA 1.729 64.047 62.300 0.031 0.000 1.070 78 V CB -2.061 29.789 31.823 0.045 0.000 0.664 78 V HN 0.553 nan 8.190 nan 0.000 0.461 79 A N 2.212 125.060 122.820 0.047 0.000 1.836 79 A HA -0.286 4.034 4.320 -0.000 0.000 0.215 79 A C 2.267 179.875 177.584 0.041 0.000 1.214 79 A CA 2.295 54.366 52.037 0.057 0.000 0.636 79 A CB -0.946 18.091 19.000 0.061 0.000 0.847 79 A HN 0.753 nan 8.150 nan 0.000 0.451 80 E N -0.710 119.508 120.200 0.029 0.000 2.273 80 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 80 E C 1.976 178.587 176.600 0.018 0.000 1.002 80 E CA 1.465 57.877 56.400 0.021 0.000 0.828 80 E CB -0.314 29.394 29.700 0.013 0.000 0.747 80 E HN 0.459 nan 8.360 nan 0.000 0.491 81 R N 1.297 121.808 120.500 0.018 0.000 2.092 81 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 81 R C 2.176 178.486 176.300 0.017 0.000 1.119 81 R CA 1.648 57.757 56.100 0.014 0.000 0.970 81 R CB -0.552 29.755 30.300 0.012 0.000 0.864 81 R HN 0.275 nan 8.270 nan 0.000 0.440 82 A N -0.169 122.666 122.820 0.025 0.000 1.855 82 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 82 A C 1.832 179.432 177.584 0.027 0.000 1.195 82 A CA 0.855 52.909 52.037 0.027 0.000 0.610 82 A CB -0.507 18.514 19.000 0.036 0.000 0.837 82 A HN 0.242 nan 8.150 nan 0.000 0.444 83 L N 0.466 121.707 121.223 0.030 0.000 2.263 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 83 L C 2.285 179.167 176.870 0.019 0.000 1.111 83 L CA 2.110 56.966 54.840 0.027 0.000 0.773 83 L CB -0.824 41.251 42.059 0.027 0.000 0.906 83 L HN 0.657 nan 8.230 nan 0.000 0.439 84 E N 0.320 120.530 120.200 0.017 0.000 2.012 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 84 E C 1.882 178.489 176.600 0.012 0.000 1.007 84 E CA 1.540 57.947 56.400 0.012 0.000 0.816 84 E CB -0.101 29.605 29.700 0.010 0.000 0.762 84 E HN 0.126 nan 8.360 nan 0.000 0.451 85 K N -0.404 120.003 120.400 0.013 0.000 2.515 85 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 85 K C 1.087 177.695 176.600 0.014 0.000 1.038 85 K CA 0.878 57.172 56.287 0.012 0.000 0.967 85 K CB -0.256 32.251 32.500 0.012 0.000 0.780 85 K HN 0.454 nan 8.250 nan 0.000 0.483 86 G N 1.367 110.177 108.800 0.016 0.000 2.132 86 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.228 86 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.228 86 G C -0.033 174.880 174.900 0.022 0.000 1.000 86 G CA -0.336 44.774 45.100 0.018 0.000 0.693 86 G HN 0.144 nan 8.290 nan 0.000 0.515 87 I N 0.649 121.234 120.570 0.025 0.000 2.371 87 I HA 0.580 4.750 4.170 -0.000 0.000 0.290 87 I C 0.512 176.654 176.117 0.042 0.000 1.028 87 I CA 0.020 61.338 61.300 0.030 0.000 1.345 87 I CB 1.138 39.155 38.000 0.027 0.000 1.407 87 I HN 0.303 nan 8.210 nan 0.000 0.501 88 K N 4.082 124.511 120.400 0.047 0.000 2.533 88 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 88 K C -1.420 175.224 176.600 0.073 0.000 1.025 88 K CA -0.589 55.738 56.287 0.067 0.000 0.900 88 K CB 1.569 34.103 32.500 0.057 0.000 1.519 88 K HN 0.507 nan 8.250 nan 0.000 0.432 89 D N 0.957 121.420 120.400 0.104 0.000 3.908 89 D HA -0.132 4.508 4.640 -0.000 0.000 0.237 89 D C -0.752 175.603 176.300 0.092 0.000 1.091 89 D CA 1.335 55.400 54.000 0.107 0.000 1.147 89 D CB -0.677 40.165 40.800 0.070 0.000 0.857 89 D HN 0.395 nan 8.370 nan 0.000 0.410 90 V N -1.277 118.705 119.914 0.113 0.000 3.167 90 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 90 V C 0.062 176.166 176.094 0.017 0.000 1.207 90 V CA -0.766 61.556 62.300 0.035 0.000 1.059 90 V CB 2.540 34.349 31.823 -0.023 0.000 1.079 90 V HN 0.220 nan 8.190 nan 0.000 0.446 91 S N 1.223 116.910 115.700 -0.020 0.000 2.475 91 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 91 S C -0.913 173.663 174.600 -0.040 0.000 1.119 91 S CA -0.185 58.014 58.200 -0.002 0.000 1.085 91 S CB 1.325 64.532 63.200 0.011 0.000 1.028 91 S HN 0.791 nan 8.310 nan 0.000 0.489 92 F N 3.241 123.058 119.950 -0.221 0.000 2.411 92 F HA 0.348 4.875 4.527 -0.000 0.000 0.355 92 F C -0.000 175.758 175.800 -0.069 0.000 1.117 92 F CA -1.461 56.406 58.000 -0.221 0.000 1.139 92 F CB 0.610 39.492 39.000 -0.197 0.000 1.120 92 F HN 0.505 nan 8.300 nan 0.000 0.493 93 D N 6.016 126.119 120.400 -0.495 0.000 2.499 93 D HA 0.131 4.771 4.640 -0.000 0.000 0.225 93 D C 1.225 177.155 176.300 -0.618 0.000 1.124 93 D CA -0.464 53.291 54.000 -0.408 0.000 0.938 93 D CB 0.401 41.075 40.800 -0.211 0.000 1.014 93 D HN 0.712 nan 8.370 nan 0.000 0.517 94 R N 1.426 121.558 120.500 -0.614 0.000 2.397 94 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 94 R C 0.217 176.467 176.300 -0.084 0.000 1.102 94 R CA 0.229 56.106 56.100 -0.371 0.000 1.040 94 R CB -0.568 29.716 30.300 -0.027 0.000 0.844 94 R HN 0.162 nan 8.270 nan 0.000 0.478 95 S N 0.457 116.069 115.700 -0.146 0.000 3.477 95 S HA -0.151 4.319 4.470 -0.000 0.000 0.371 95 S C 1.118 175.567 174.600 -0.252 0.000 0.965 95 S CA 0.873 58.994 58.200 -0.132 0.000 1.239 95 S CB -1.634 61.531 63.200 -0.058 0.000 0.918 95 S HN 0.992 nan 8.310 nan 0.000 0.498 96 G N -0.734 107.948 108.800 -0.197 0.000 2.184 96 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 96 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 96 G C -0.046 174.699 174.900 -0.259 0.000 0.975 96 G CA 0.356 45.307 45.100 -0.249 0.000 0.642 96 G HN 0.634 nan 8.290 nan 0.000 0.536 97 F N 1.471 121.393 119.950 -0.047 0.000 2.420 97 F HA 0.455 4.982 4.527 -0.000 0.000 0.352 97 F C 1.028 176.865 175.800 0.063 0.000 1.108 97 F CA -1.006 56.988 58.000 -0.010 0.000 1.162 97 F CB 1.224 40.209 39.000 -0.026 0.000 1.118 97 F HN -0.050 nan 8.300 nan 0.000 0.510 98 Q N 4.181 124.148 119.800 0.277 0.000 2.348 98 Q HA -0.155 4.185 4.340 -0.000 0.000 0.280 98 Q C -0.680 175.508 176.000 0.313 0.000 1.239 98 Q CA 0.068 56.011 55.803 0.233 0.000 0.967 98 Q CB -0.460 28.370 28.738 0.154 0.000 1.307 98 Q HN 0.610 nan 8.270 nan 0.000 0.441 99 Y N 6.025 126.451 120.300 0.210 0.000 2.828 99 Y HA -0.142 4.408 4.550 -0.000 0.000 0.364 99 Y C 0.798 176.854 175.900 0.260 0.000 1.277 99 Y CA 1.338 59.585 58.100 0.245 0.000 1.713 99 Y CB -0.235 38.375 38.460 0.249 0.000 1.278 99 Y HN 0.691 nan 8.280 nan 0.000 0.502 100 H N 1.867 120.849 119.070 -0.146 0.000 1.975 100 H HA 0.089 4.645 4.556 0.000 0.000 0.133 100 H C 0.966 176.213 175.328 -0.134 0.000 0.926 100 H CA 0.757 56.720 56.048 -0.141 0.000 0.597 100 H CB -0.276 29.489 29.762 0.006 0.000 0.530 100 H HN 0.657 nan 8.280 nan 0.000 0.320 101 G N 1.658 110.220 108.800 -0.397 0.000 3.287 101 G HA2 0.125 4.085 3.960 -0.000 0.000 0.172 101 G HA3 0.125 4.085 3.960 -0.000 0.000 0.172 101 G C 1.280 176.041 174.900 -0.232 0.000 1.922 101 G CA 0.131 44.977 45.100 -0.423 0.000 0.952 101 G HN 0.248 nan 8.290 nan 0.000 0.520 102 R N -0.476 119.951 120.500 -0.120 0.000 2.092 102 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 102 R C 2.548 178.812 176.300 -0.061 0.000 1.119 102 R CA 1.029 57.078 56.100 -0.084 0.000 0.970 102 R CB -0.660 29.605 30.300 -0.059 0.000 0.864 102 R HN 0.241 nan 8.270 nan 0.000 0.440 103 V N 1.324 121.217 119.914 -0.036 0.000 2.490 103 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 103 V C 2.548 178.652 176.094 0.016 0.000 1.061 103 V CA 1.515 63.873 62.300 0.095 0.000 1.064 103 V CB -0.535 31.402 31.823 0.190 0.000 0.670 103 V HN 0.307 nan 8.190 nan 0.000 0.461 104 Q N 0.246 119.902 119.800 -0.241 0.000 2.061 104 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 104 Q C 1.432 177.273 176.000 -0.265 0.000 0.984 104 Q CA 1.704 57.179 55.803 -0.546 0.000 0.846 104 Q CB -0.334 28.084 28.738 -0.535 0.000 0.902 104 Q HN 0.672 nan 8.270 nan 0.000 0.421 105 A N -0.149 122.571 122.820 -0.166 0.000 2.310 105 A HA 0.303 4.623 4.320 -0.000 0.000 0.260 105 A C 1.270 178.820 177.584 -0.055 0.000 1.112 105 A CA 0.403 52.382 52.037 -0.098 0.000 0.804 105 A CB 0.082 19.035 19.000 -0.078 0.000 1.081 105 A HN 0.643 nan 8.150 nan 0.000 0.499 106 L N -2.978 118.226 121.223 -0.032 0.000 3.737 106 L HA -0.311 4.029 4.340 -0.000 0.000 0.370 106 L C 1.526 178.379 176.870 -0.029 0.000 0.709 106 L CA 3.522 58.360 54.840 -0.004 0.000 2.983 106 L CB -2.098 39.983 42.059 0.037 0.000 0.704 106 L HN 1.500 nan 8.230 nan 0.000 0.728 107 A N 1.025 123.777 122.820 -0.113 0.000 1.824 107 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 107 A C 1.817 179.411 177.584 0.016 0.000 1.244 107 A CA 1.710 53.600 52.037 -0.245 0.000 0.604 107 A CB -1.228 17.477 19.000 -0.492 0.000 0.900 107 A HN 0.881 nan 8.150 nan 0.000 0.455 108 D N 0.754 121.135 120.400 -0.032 0.000 2.228 108 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 108 D C 1.671 177.918 176.300 -0.089 0.000 0.988 108 D CA 1.646 55.595 54.000 -0.085 0.000 0.864 108 D CB -0.701 40.073 40.800 -0.043 0.000 0.928 108 D HN 0.398 nan 8.370 nan 0.000 0.469 109 A N 1.539 124.330 122.820 -0.048 0.000 1.821 109 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 109 A C 2.564 180.141 177.584 -0.011 0.000 1.214 109 A CA 2.509 54.528 52.037 -0.031 0.000 0.608 109 A CB -1.351 17.637 19.000 -0.020 0.000 0.862 109 A HN 0.353 nan 8.150 nan 0.000 0.448 110 A N -0.468 122.374 122.820 0.037 0.000 1.997 110 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 110 A C 2.204 179.844 177.584 0.094 0.000 1.172 110 A CA 2.297 54.387 52.037 0.089 0.000 0.645 110 A CB -0.566 18.520 19.000 0.142 0.000 0.813 110 A HN 0.621 nan 8.150 nan 0.000 0.454 111 R N 0.156 120.657 120.500 0.003 0.000 2.075 111 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 111 R C 2.236 178.417 176.300 -0.199 0.000 1.140 111 R CA 1.840 57.734 56.100 -0.344 0.000 0.928 111 R CB -0.378 29.428 30.300 -0.824 0.000 0.834 111 R HN 0.570 nan 8.270 nan 0.000 0.429 112 E N 0.784 120.893 120.200 -0.151 0.000 2.463 112 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 112 E C 0.352 176.919 176.600 -0.055 0.000 1.045 112 E CA 1.263 57.605 56.400 -0.098 0.000 0.872 112 E CB 0.055 29.708 29.700 -0.078 0.000 0.797 112 E HN 0.460 nan 8.360 nan 0.000 0.538 113 A N 0.056 122.855 122.820 -0.035 0.000 2.532 113 A HA 0.525 4.845 4.320 -0.000 0.000 0.273 113 A C 1.400 178.986 177.584 0.004 0.000 1.342 113 A CA 0.575 52.607 52.037 -0.008 0.000 0.929 113 A CB -0.374 18.630 19.000 0.007 0.000 1.051 113 A HN 0.453 nan 8.150 nan 0.000 0.521 114 G N -0.888 107.907 108.800 -0.008 0.000 2.475 114 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 114 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 114 G C 0.183 175.097 174.900 0.025 0.000 1.127 114 G CA -0.112 44.992 45.100 0.006 0.000 0.681 114 G HN 0.413 nan 8.290 nan 0.000 0.517 115 L N 1.429 122.693 121.223 0.068 0.000 2.605 115 L HA 0.285 4.625 4.340 -0.000 0.000 0.296 115 L C 0.709 177.646 176.870 0.112 0.000 1.255 115 L CA 1.052 55.989 54.840 0.161 0.000 0.879 115 L CB 0.809 43.083 42.059 0.359 0.000 1.124 115 L HN 0.607 nan 8.230 nan 0.000 0.507 116 Q N 4.410 124.320 119.800 0.183 0.000 2.431 116 Q HA 0.552 4.892 4.340 -0.000 0.000 0.249 116 Q C -0.995 175.161 176.000 0.260 0.000 1.025 116 Q CA -0.162 55.710 55.803 0.115 0.000 0.835 116 Q CB 0.564 29.352 28.738 0.085 0.000 1.207 116 Q HN 0.384 nan 8.270 nan 0.000 0.490 117 F N 0.000 119.953 119.950 0.005 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.007 58.000 0.012 0.000 1.383 117 F CB 0.000 39.018 39.000 0.030 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574