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 2qbi_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 3.712 124.108 120.400 -0.008 0.000 2.189 3 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 3 K C 1.408 177.991 176.600 -0.028 0.000 1.046 3 K CA 1.260 57.541 56.287 -0.010 0.000 0.928 3 K CB -0.134 32.371 32.500 0.008 0.000 0.720 3 K HN 0.472 nan 8.250 nan 0.000 0.458 4 K N 1.110 121.496 120.400 -0.023 0.000 2.017 4 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 4 K C 2.228 178.792 176.600 -0.060 0.000 1.035 4 K CA 1.150 57.414 56.287 -0.039 0.000 0.947 4 K CB -0.075 32.418 32.500 -0.012 0.000 0.749 4 K HN 0.087 nan 8.250 nan 0.000 0.443 5 S N 1.334 117.010 115.700 -0.041 0.000 2.409 5 S HA -0.290 4.180 4.470 -0.000 0.000 0.237 5 S C 1.988 176.553 174.600 -0.058 0.000 1.060 5 S CA 1.528 59.702 58.200 -0.043 0.000 1.052 5 S CB -0.598 62.584 63.200 -0.029 0.000 0.871 5 S HN 0.560 nan 8.310 nan 0.000 0.465 6 A N 1.930 124.714 122.820 -0.059 0.000 1.834 6 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 6 A C 2.088 179.612 177.584 -0.099 0.000 1.203 6 A CA 1.907 53.905 52.037 -0.065 0.000 0.621 6 A CB -0.849 18.118 19.000 -0.055 0.000 0.841 6 A HN 0.462 nan 8.150 nan 0.000 0.446 7 R N -0.137 120.274 120.500 -0.147 0.000 2.133 7 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 7 R C 1.969 178.145 176.300 -0.207 0.000 1.151 7 R CA 1.925 57.881 56.100 -0.240 0.000 0.971 7 R CB -0.634 29.415 30.300 -0.418 0.000 0.866 7 R HN 0.634 nan 8.270 nan 0.000 0.447 8 I N 0.879 121.356 120.570 -0.156 0.000 2.044 8 I HA -0.406 3.764 4.170 -0.000 0.000 0.234 8 I C 2.609 178.670 176.117 -0.093 0.000 1.031 8 I CA 2.186 63.417 61.300 -0.115 0.000 1.305 8 I CB -0.645 37.309 38.000 -0.077 0.000 1.026 8 I HN 0.294 nan 8.210 nan 0.000 0.392 9 R N 1.781 122.238 120.500 -0.072 0.000 2.096 9 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 9 R C 2.169 178.434 176.300 -0.059 0.000 1.139 9 R CA 1.647 57.714 56.100 -0.056 0.000 0.952 9 R CB -1.051 29.223 30.300 -0.044 0.000 0.854 9 R HN 0.306 nan 8.270 nan 0.000 0.436 10 R N 0.535 120.993 120.500 -0.071 0.000 2.133 10 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 10 R C 2.468 178.731 176.300 -0.062 0.000 1.137 10 R CA 2.054 58.115 56.100 -0.065 0.000 0.947 10 R CB -0.736 29.513 30.300 -0.084 0.000 0.865 10 R HN 0.488 nan 8.270 nan 0.000 0.437 11 A N 0.127 122.897 122.820 -0.084 0.000 2.021 11 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 11 A C 2.039 179.588 177.584 -0.057 0.000 1.163 11 A CA 1.070 53.063 52.037 -0.074 0.000 0.676 11 A CB -0.411 18.527 19.000 -0.104 0.000 0.818 11 A HN 0.271 nan 8.150 nan 0.000 0.453 12 T N 0.171 114.691 114.554 -0.057 0.000 2.802 12 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 12 T C 1.931 176.611 174.700 -0.033 0.000 1.062 12 T CA 1.887 63.961 62.100 -0.043 0.000 1.133 12 T CB -0.293 68.551 68.868 -0.040 0.000 0.852 12 T HN 0.588 nan 8.240 nan 0.000 0.485 13 R N 1.903 122.384 120.500 -0.031 0.000 2.127 13 R HA 0.089 4.429 4.340 -0.000 0.000 0.219 13 R C 2.565 178.853 176.300 -0.020 0.000 1.133 13 R CA 2.003 58.090 56.100 -0.022 0.000 0.890 13 R CB -1.318 28.970 30.300 -0.019 0.000 0.804 13 R HN 0.214 nan 8.270 nan 0.000 0.443 14 A N 0.912 123.721 122.820 -0.019 0.000 1.986 14 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 14 A C 2.101 179.672 177.584 -0.022 0.000 1.171 14 A CA 1.832 53.859 52.037 -0.016 0.000 0.640 14 A CB -0.680 18.312 19.000 -0.012 0.000 0.811 14 A HN 0.461 nan 8.150 nan 0.000 0.451 15 R N -1.737 118.744 120.500 -0.031 0.000 2.377 15 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 15 R C 1.865 178.150 176.300 -0.025 0.000 1.075 15 R CA 0.989 57.069 56.100 -0.034 0.000 1.035 15 R CB -0.089 30.187 30.300 -0.041 0.000 0.857 15 R HN 0.382 nan 8.270 nan 0.000 0.475 16 R N -0.083 120.405 120.500 -0.020 0.000 2.167 16 R HA 0.120 4.460 4.340 -0.000 0.000 0.195 16 R C 1.829 178.122 176.300 -0.011 0.000 1.027 16 R CA 0.495 56.586 56.100 -0.015 0.000 1.114 16 R CB -0.027 30.264 30.300 -0.014 0.000 1.075 16 R HN -0.217 nan 8.270 nan 0.000 0.538 17 K N 0.552 120.947 120.400 -0.009 0.000 2.103 17 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 17 K C 1.747 178.345 176.600 -0.003 0.000 1.048 17 K CA 1.082 57.366 56.287 -0.005 0.000 0.930 17 K CB -0.248 32.251 32.500 -0.003 0.000 0.716 17 K HN 0.084 nan 8.250 nan 0.000 0.444 18 L N 1.536 122.755 121.223 -0.007 0.000 2.046 18 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 18 L C 2.672 179.537 176.870 -0.007 0.000 1.077 18 L CA 1.645 56.480 54.840 -0.007 0.000 0.747 18 L CB -0.558 41.491 42.059 -0.016 0.000 0.896 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 Q N -0.710 119.084 119.800 -0.010 0.000 1.990 19 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 19 Q C 2.139 178.136 176.000 -0.005 0.000 0.980 19 Q CA 1.730 57.528 55.803 -0.009 0.000 0.832 19 Q CB -0.355 28.377 28.738 -0.011 0.000 0.897 19 Q HN 0.500 nan 8.270 nan 0.000 0.427 20 E N 0.790 120.988 120.200 -0.004 0.000 2.114 20 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 20 E C 1.940 178.540 176.600 0.000 0.000 1.008 20 E CA 1.324 57.723 56.400 -0.002 0.000 0.810 20 E CB -0.357 29.342 29.700 -0.002 0.000 0.739 20 E HN 0.527 nan 8.360 nan 0.000 0.456 21 L N 0.173 121.397 121.223 0.002 0.000 2.465 21 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 21 L C 1.011 177.884 176.870 0.006 0.000 1.145 21 L CA 0.553 55.396 54.840 0.005 0.000 0.834 21 L CB -0.445 41.619 42.059 0.008 0.000 0.944 21 L HN 0.343 nan 8.230 nan 0.000 0.451 22 G N 0.789 109.591 108.800 0.003 0.000 2.434 22 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 22 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 22 G C -0.248 174.655 174.900 0.006 0.000 0.807 22 G CA 0.141 45.243 45.100 0.003 0.000 1.113 22 G HN 0.636 nan 8.290 nan 0.000 0.327 23 A N 1.676 124.498 122.820 0.004 0.000 2.594 23 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 23 A C 0.148 177.732 177.584 0.001 0.000 1.056 23 A CA 0.311 52.352 52.037 0.007 0.000 0.693 23 A CB 0.820 19.828 19.000 0.014 0.000 1.278 23 A HN 2.248 nan 8.150 nan 0.000 0.408 24 T N 0.313 114.869 114.554 0.003 0.000 2.799 24 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 24 T C 0.282 174.974 174.700 -0.014 0.000 0.947 24 T CA -0.240 61.858 62.100 -0.003 0.000 1.141 24 T CB -0.146 68.725 68.868 0.003 0.000 0.891 24 T HN 0.956 nan 8.240 nan 0.000 0.533 25 R N 2.391 122.873 120.500 -0.030 0.000 2.758 25 R HA 0.666 5.006 4.340 -0.000 0.000 0.265 25 R C -0.502 175.753 176.300 -0.074 0.000 1.016 25 R CA -1.250 54.816 56.100 -0.057 0.000 1.040 25 R CB 0.660 30.918 30.300 -0.069 0.000 1.152 25 R HN 0.495 nan 8.270 nan 0.000 0.503 26 L N 2.421 123.574 121.223 -0.118 0.000 2.783 26 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 26 L C -0.903 175.839 176.870 -0.213 0.000 1.260 26 L CA -0.639 54.137 54.840 -0.107 0.000 1.184 26 L CB 0.699 42.742 42.059 -0.028 0.000 1.472 26 L HN 0.513 nan 8.230 nan 0.000 0.426 27 V N 2.398 122.222 119.914 -0.150 0.000 2.536 27 V HA -0.074 4.046 4.120 -0.000 0.000 0.287 27 V C 0.642 176.681 176.094 -0.092 0.000 0.979 27 V CA 0.556 62.772 62.300 -0.139 0.000 1.161 27 V CB 0.133 31.925 31.823 -0.052 0.000 0.915 27 V HN 0.382 nan 8.190 nan 0.000 0.467 28 V N 6.282 126.092 119.914 -0.173 0.000 2.612 28 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 28 V C -0.287 175.889 176.094 0.137 0.000 1.046 28 V CA -0.438 61.850 62.300 -0.021 0.000 0.946 28 V CB 1.813 33.588 31.823 -0.081 0.000 1.003 28 V HN 0.943 nan 8.190 nan 0.000 0.459 29 H N 6.224 125.338 119.070 0.072 0.000 2.806 29 H HA 0.547 5.103 4.556 -0.000 0.000 0.367 29 H C -1.316 173.923 175.328 -0.148 0.000 1.136 29 H CA -0.781 55.314 56.048 0.078 0.000 1.178 29 H CB 2.038 31.808 29.762 0.013 0.000 1.718 29 H HN 0.785 nan 8.280 nan 0.000 0.540 30 R N 2.300 122.391 120.500 -0.683 0.000 2.740 30 R HA 0.454 4.794 4.340 -0.000 0.000 0.282 30 R C -1.186 174.955 176.300 -0.265 0.000 0.969 30 R CA -0.435 55.305 56.100 -0.599 0.000 0.918 30 R CB 2.056 31.635 30.300 -1.202 0.000 1.175 30 R HN 0.801 nan 8.270 nan 0.000 0.464 31 T N 1.467 115.999 114.554 -0.037 0.000 2.868 31 T HA 0.371 4.721 4.350 -0.000 0.000 0.306 31 T C -2.240 172.481 174.700 0.036 0.000 1.224 31 T CA -1.525 60.617 62.100 0.069 0.000 1.012 31 T CB 1.776 70.741 68.868 0.163 0.000 1.221 31 T HN 0.344 nan 8.240 nan 0.000 0.499 32 P HA -0.073 nan 4.420 nan 0.000 0.218 32 P C 1.028 178.344 177.300 0.026 0.000 1.154 32 P CA 1.281 64.408 63.100 0.046 0.000 0.872 32 P CB 0.201 31.935 31.700 0.058 0.000 0.790 33 R N -3.782 116.689 120.500 -0.048 0.000 2.316 33 R HA 0.198 4.538 4.340 -0.000 0.000 0.201 33 R C 0.969 176.947 176.300 -0.537 0.000 0.888 33 R CA 0.468 56.402 56.100 -0.277 0.000 1.041 33 R CB 0.088 30.189 30.300 -0.332 0.000 1.115 33 R HN 0.349 nan 8.270 nan 0.000 0.559 34 H N -1.104 117.962 119.070 -0.007 0.000 2.896 34 H HA 0.477 5.033 4.556 -0.000 0.000 0.318 34 H C -0.563 174.828 175.328 0.105 0.000 1.409 34 H CA -0.748 55.328 56.048 0.046 0.000 1.328 34 H CB 1.734 31.636 29.762 0.233 0.000 1.940 34 H HN -0.215 nan 8.280 nan 0.000 0.665 35 I N 1.616 122.388 120.570 0.336 0.000 2.627 35 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 35 I C -0.943 175.381 176.117 0.344 0.000 1.202 35 I CA -0.351 61.110 61.300 0.268 0.000 1.050 35 I CB 1.163 39.215 38.000 0.088 0.000 1.264 35 I HN 0.529 nan 8.210 nan 0.000 0.429 36 Y N 3.879 124.212 120.300 0.056 0.000 2.596 36 Y HA 0.866 5.416 4.550 0.000 0.000 0.326 36 Y C 0.555 176.482 175.900 0.046 0.000 1.167 36 Y CA -0.999 57.118 58.100 0.028 0.000 1.246 36 Y CB 2.284 40.739 38.460 -0.008 0.000 1.347 36 Y HN 0.652 nan 8.280 nan 0.000 0.515 37 A N 1.397 124.326 122.820 0.180 0.000 2.590 37 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 37 A C -1.925 175.700 177.584 0.068 0.000 1.046 37 A CA -0.806 51.299 52.037 0.113 0.000 0.684 37 A CB 1.853 20.912 19.000 0.100 0.000 1.279 37 A HN 0.690 nan 8.150 nan 0.000 0.415 38 Q N 0.101 119.928 119.800 0.045 0.000 2.646 38 Q HA 0.504 4.844 4.340 -0.000 0.000 0.260 38 Q C -1.993 174.010 176.000 0.005 0.000 0.975 38 Q CA -0.948 54.869 55.803 0.024 0.000 0.936 38 Q CB 1.309 30.064 28.738 0.028 0.000 1.591 38 Q HN 0.806 nan 8.270 nan 0.000 0.412 39 V N 3.637 123.553 119.914 0.003 0.000 2.288 39 V HA 0.347 4.467 4.120 -0.000 0.000 0.266 39 V C 0.129 176.219 176.094 -0.006 0.000 1.048 39 V CA -0.335 61.961 62.300 -0.006 0.000 0.842 39 V CB 0.292 32.116 31.823 0.002 0.000 1.064 39 V HN 0.621 nan 8.190 nan 0.000 0.472 40 I N 3.709 124.272 120.570 -0.012 0.000 2.575 40 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 40 I C 1.179 177.291 176.117 -0.009 0.000 1.085 40 I CA 0.008 61.302 61.300 -0.009 0.000 1.403 40 I CB 1.086 39.079 38.000 -0.013 0.000 1.409 40 I HN 0.614 nan 8.210 nan 0.000 0.557 41 A N 7.584 130.401 122.820 -0.005 0.000 2.409 41 A HA 0.190 4.510 4.320 -0.000 0.000 0.246 41 A C -1.573 176.008 177.584 -0.004 0.000 1.099 41 A CA -0.708 51.328 52.037 -0.003 0.000 0.789 41 A CB -0.505 18.494 19.000 -0.001 0.000 1.053 41 A HN 0.590 nan 8.150 nan 0.000 0.503 42 P HA -0.215 nan 4.420 nan 0.000 0.214 42 P C 0.843 178.141 177.300 -0.004 0.000 1.163 42 P CA 2.048 65.147 63.100 -0.003 0.000 0.889 42 P CB -0.273 31.428 31.700 0.001 0.000 0.790 43 N N -1.064 117.634 118.700 -0.003 0.000 2.334 43 N HA -0.092 4.648 4.740 -0.000 0.000 0.187 43 N C 1.328 176.834 175.510 -0.006 0.000 1.016 43 N CA 1.523 54.570 53.050 -0.004 0.000 0.879 43 N CB -1.499 36.986 38.487 -0.003 0.000 0.965 43 N HN 0.253 nan 8.380 nan 0.000 0.438 44 G N -1.925 106.871 108.800 -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 0.799 175.695 174.900 -0.007 0.000 0.991 44 G CA 0.615 45.709 45.100 -0.009 0.000 0.689 44 G HN 0.456 nan 8.290 nan 0.000 0.522 45 S N -0.276 115.421 115.700 -0.006 0.000 2.620 45 S HA 0.207 4.677 4.470 -0.000 0.000 0.234 45 S C 0.841 175.439 174.600 -0.004 0.000 1.064 45 S CA 0.749 58.946 58.200 -0.005 0.000 0.920 45 S CB 0.225 63.422 63.200 -0.004 0.000 0.826 45 S HN 0.880 nan 8.310 nan 0.000 0.557 46 E N 2.146 122.344 120.200 -0.003 0.000 2.216 46 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 46 E C -0.707 175.891 176.600 -0.002 0.000 0.997 46 E CA -0.666 55.733 56.400 -0.002 0.000 0.817 46 E CB 1.253 30.952 29.700 -0.002 0.000 1.096 46 E HN -0.044 nan 8.360 nan 0.000 0.393 47 V N 3.472 123.385 119.914 -0.001 0.000 3.336 47 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 47 V C 1.124 177.218 176.094 0.000 0.000 1.073 47 V CA -0.313 61.986 62.300 -0.001 0.000 1.074 47 V CB 0.733 32.556 31.823 0.000 0.000 1.161 47 V HN 0.795 nan 8.190 nan 0.000 0.460 48 L N 0.470 121.694 121.223 0.001 0.000 2.678 48 L HA 0.298 4.638 4.340 -0.000 0.000 0.211 48 L C 0.437 177.310 176.870 0.004 0.000 1.043 48 L CA 0.430 55.272 54.840 0.003 0.000 0.881 48 L CB 0.582 42.644 42.059 0.005 0.000 1.361 48 L HN 0.654 nan 8.230 nan 0.000 0.484 49 V N -2.609 117.307 119.914 0.004 0.000 3.426 49 V HA 1.009 5.129 4.120 -0.000 0.000 0.305 49 V C -0.930 175.164 176.094 0.000 0.000 1.350 49 V CA -0.192 62.110 62.300 0.004 0.000 1.013 49 V CB 1.305 33.134 31.823 0.011 0.000 1.191 49 V HN 0.109 nan 8.190 nan 0.000 0.479 50 A N -1.070 121.749 122.820 -0.002 0.000 2.549 50 A HA 1.036 5.356 4.320 -0.000 0.000 0.291 50 A C -0.678 176.895 177.584 -0.018 0.000 1.034 50 A CA -0.224 51.806 52.037 -0.011 0.000 0.655 50 A CB 0.619 19.604 19.000 -0.025 0.000 1.299 50 A HN 2.842 nan 8.150 nan 0.000 0.427 51 A N 0.413 123.211 122.820 -0.035 0.000 2.372 51 A HA 0.736 5.056 4.320 -0.000 0.000 0.309 51 A C -0.653 176.881 177.584 -0.082 0.000 1.013 51 A CA 0.473 52.483 52.037 -0.045 0.000 0.978 51 A CB -0.086 18.909 19.000 -0.008 0.000 1.174 51 A HN 2.568 nan 8.150 nan 0.000 0.357 52 S N 0.267 115.875 115.700 -0.153 0.000 2.537 52 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 52 S C 0.738 175.191 174.600 -0.244 0.000 1.148 52 S CA 0.083 58.123 58.200 -0.266 0.000 0.868 52 S CB 1.095 63.937 63.200 -0.596 0.000 1.115 52 S HN 1.934 nan 8.310 nan 0.000 0.461 53 T N -1.465 112.977 114.554 -0.187 0.000 2.946 53 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 53 T C 1.570 176.189 174.700 -0.134 0.000 1.104 53 T CA 1.361 63.412 62.100 -0.081 0.000 1.114 53 T CB -0.464 68.444 68.868 0.066 0.000 0.867 53 T HN 0.712 nan 8.240 nan 0.000 0.513 54 V N 1.304 121.000 119.914 -0.363 0.000 2.667 54 V HA 0.030 4.150 4.120 -0.000 0.000 0.252 54 V C 0.943 176.901 176.094 -0.227 0.000 1.065 54 V CA 0.893 62.954 62.300 -0.399 0.000 1.083 54 V CB -0.530 30.947 31.823 -0.577 0.000 0.692 54 V HN 0.611 nan 8.190 nan 0.000 0.468 55 E N 0.925 121.006 120.200 -0.199 0.000 2.159 55 E HA 0.020 4.370 4.350 -0.000 0.000 0.272 55 E C 0.829 177.379 176.600 -0.083 0.000 1.138 55 E CA -0.165 56.158 56.400 -0.127 0.000 0.915 55 E CB 0.903 30.534 29.700 -0.115 0.000 1.028 55 E HN 0.355 nan 8.360 nan 0.000 0.423 56 K N 2.984 123.345 120.400 -0.064 0.000 2.013 56 K HA -0.367 3.953 4.320 -0.000 0.000 0.225 56 K C 2.007 178.587 176.600 -0.033 0.000 1.056 56 K CA 2.015 58.278 56.287 -0.040 0.000 0.971 56 K CB -0.292 32.190 32.500 -0.030 0.000 0.731 56 K HN 0.613 nan 8.250 nan 0.000 0.450 57 A N 0.946 123.747 122.820 -0.032 0.000 1.935 57 A HA -0.297 4.023 4.320 -0.000 0.000 0.224 57 A C 2.085 179.655 177.584 -0.024 0.000 1.324 57 A CA 2.683 54.704 52.037 -0.025 0.000 0.686 57 A CB -1.061 17.923 19.000 -0.027 0.000 0.837 57 A HN 0.460 nan 8.150 nan 0.000 0.481 58 I N -1.149 119.402 120.570 -0.032 0.000 2.206 58 I HA -0.075 4.095 4.170 -0.000 0.000 0.239 58 I C 2.867 178.970 176.117 -0.024 0.000 1.078 58 I CA 0.924 62.207 61.300 -0.028 0.000 1.367 58 I CB -0.797 37.180 38.000 -0.039 0.000 1.078 58 I HN 0.295 nan 8.210 nan 0.000 0.413 59 A N 0.988 123.790 122.820 -0.029 0.000 2.054 59 A HA -0.243 4.077 4.320 -0.000 0.000 0.223 59 A C 2.143 179.723 177.584 -0.007 0.000 1.169 59 A CA 1.769 53.796 52.037 -0.017 0.000 0.655 59 A CB -0.568 18.425 19.000 -0.012 0.000 0.812 59 A HN 0.464 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 -0.207 4.143 4.350 -0.000 0.000 0.202 60 E C 1.978 178.579 176.600 0.002 0.000 1.007 60 E CA 1.280 57.679 56.400 -0.002 0.000 0.857 60 E CB -0.770 28.928 29.700 -0.005 0.000 0.796 60 E HN 0.644 nan 8.360 nan 0.000 0.486 61 Q N 0.130 119.930 119.800 -0.000 0.000 2.376 61 Q HA -0.078 4.262 4.340 -0.000 0.000 0.211 61 Q C 0.505 176.509 176.000 0.006 0.000 0.986 61 Q CA 0.317 56.122 55.803 0.003 0.000 0.886 61 Q CB -0.233 28.505 28.738 0.001 0.000 0.927 61 Q HN 0.179 nan 8.270 nan 0.000 0.457 62 L N 2.174 123.398 121.223 0.003 0.000 2.477 62 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 62 L C 1.604 178.487 176.870 0.021 0.000 1.157 62 L CA 0.737 55.580 54.840 0.005 0.000 0.889 62 L CB 0.541 42.593 42.059 -0.012 0.000 1.158 62 L HN 0.160 nan 8.230 nan 0.000 0.473 63 K N 4.782 125.205 120.400 0.038 0.000 1.965 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.218 63 K C -0.295 176.380 176.600 0.124 0.000 1.048 63 K CA 1.447 57.775 56.287 0.069 0.000 0.960 63 K CB 0.039 32.582 32.500 0.073 0.000 0.732 63 K HN 0.453 nan 8.250 nan 0.000 0.444 64 Y N 1.581 121.871 120.300 -0.016 0.000 2.361 64 Y HA 0.196 4.746 4.550 -0.000 0.000 0.337 64 Y C -1.095 174.787 175.900 -0.030 0.000 0.965 64 Y CA -1.089 56.995 58.100 -0.027 0.000 1.091 64 Y CB 1.332 39.773 38.460 -0.032 0.000 1.182 64 Y HN 0.265 nan 8.280 nan 0.000 0.450 65 T N 2.004 116.147 114.554 -0.684 0.000 2.908 65 T HA 0.350 4.700 4.350 -0.000 0.000 0.301 65 T C 1.008 175.273 174.700 -0.726 0.000 1.019 65 T CA 0.382 62.139 62.100 -0.573 0.000 1.152 65 T CB 0.230 68.789 68.868 -0.514 0.000 0.966 65 T HN 1.752 nan 8.240 nan 0.000 0.540 66 G N 2.690 111.312 108.800 -0.295 0.000 2.338 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.296 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.296 66 G C 0.139 174.998 174.900 -0.069 0.000 1.040 66 G CA 0.235 45.236 45.100 -0.165 0.000 1.004 66 G HN 1.107 nan 8.290 nan 0.000 0.509 67 N N 0.011 118.715 118.700 0.007 0.000 2.671 67 N HA 0.251 4.991 4.740 -0.000 0.000 0.303 67 N C 1.294 176.844 175.510 0.067 0.000 1.351 67 N CA 0.211 53.366 53.050 0.174 0.000 0.991 67 N CB -0.301 38.356 38.487 0.283 0.000 1.307 67 N HN 0.556 nan 8.380 nan 0.000 0.512 68 K N 0.307 120.719 120.400 0.021 0.000 11.088 68 K HA -0.365 3.955 4.320 -0.000 0.000 0.518 68 K C 0.690 177.281 176.600 -0.014 0.000 0.411 68 K CA 2.771 59.048 56.287 -0.015 0.000 1.873 68 K CB -1.423 31.064 32.500 -0.022 0.000 0.794 68 K HN 0.537 nan 8.250 nan 0.000 1.246 69 D N 0.116 120.513 120.400 -0.004 0.000 2.221 69 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 69 D C 1.566 177.867 176.300 0.001 0.000 0.982 69 D CA 1.521 55.518 54.000 -0.004 0.000 0.857 69 D CB -0.092 40.709 40.800 0.002 0.000 0.934 69 D HN 0.494 nan 8.370 nan 0.000 0.475 70 A N 0.956 123.780 122.820 0.006 0.000 1.897 70 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 70 A C 2.248 179.825 177.584 -0.012 0.000 1.181 70 A CA 1.080 53.114 52.037 -0.005 0.000 0.620 70 A CB -0.718 18.271 19.000 -0.017 0.000 0.821 70 A HN 0.340 nan 8.150 nan 0.000 0.443 71 A N -0.908 121.905 122.820 -0.012 0.000 2.281 71 A HA 0.572 4.892 4.320 -0.000 0.000 0.231 71 A C 1.439 179.026 177.584 0.005 0.000 1.317 71 A CA 0.985 53.019 52.037 -0.005 0.000 0.959 71 A CB -0.812 18.178 19.000 -0.016 0.000 0.900 71 A HN 0.797 nan 8.150 nan 0.000 0.497 72 A N -0.649 122.173 122.820 0.003 0.000 2.042 72 A HA 0.547 4.867 4.320 -0.000 0.000 0.204 72 A C 2.233 179.826 177.584 0.017 0.000 1.712 72 A CA 0.967 53.008 52.037 0.007 0.000 0.890 72 A CB -1.049 17.949 19.000 -0.003 0.000 1.176 72 A HN 1.007 nan 8.150 nan 0.000 0.573 73 A N 0.185 123.010 122.820 0.009 0.000 1.948 73 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 73 A C 2.110 179.702 177.584 0.013 0.000 1.177 73 A CA 2.145 54.188 52.037 0.009 0.000 0.636 73 A CB -1.188 17.813 19.000 0.002 0.000 0.815 73 A HN 0.615 nan 8.150 nan 0.000 0.449 74 V N -0.257 119.663 119.914 0.011 0.000 2.324 74 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 74 V C 2.696 178.812 176.094 0.037 0.000 1.060 74 V CA 2.157 64.465 62.300 0.013 0.000 1.042 74 V CB -1.568 30.265 31.823 0.017 0.000 0.650 74 V HN 0.629 nan 8.190 nan 0.000 0.450 75 G N -0.876 107.958 108.800 0.056 0.000 2.395 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 75 G C 1.589 176.533 174.900 0.073 0.000 1.177 75 G CA 0.661 45.812 45.100 0.085 0.000 0.794 75 G HN 0.462 nan 8.290 nan 0.000 0.532 76 K N 0.683 121.115 120.400 0.054 0.000 2.281 76 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 76 K C 2.578 179.201 176.600 0.037 0.000 1.046 76 K CA 1.027 57.341 56.287 0.046 0.000 0.938 76 K CB -0.179 32.338 32.500 0.029 0.000 0.737 76 K HN 0.249 nan 8.250 nan 0.000 0.458 77 A N 0.573 123.411 122.820 0.030 0.000 1.840 77 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 77 A C 2.110 179.709 177.584 0.025 0.000 1.198 77 A CA 1.605 53.654 52.037 0.019 0.000 0.608 77 A CB -0.696 18.307 19.000 0.005 0.000 0.839 77 A HN 0.168 nan 8.150 nan 0.000 0.443 78 V N -0.928 119.006 119.914 0.034 0.000 2.720 78 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 78 V C 2.613 178.736 176.094 0.050 0.000 1.082 78 V CA 1.529 63.852 62.300 0.038 0.000 1.101 78 V CB -1.976 29.876 31.823 0.048 0.000 0.693 78 V HN 0.556 nan 8.190 nan 0.000 0.479 79 A N 2.024 124.881 122.820 0.062 0.000 1.828 79 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 79 A C 2.287 179.903 177.584 0.052 0.000 1.203 79 A CA 1.854 53.935 52.037 0.073 0.000 0.614 79 A CB -0.670 18.377 19.000 0.079 0.000 0.844 79 A HN 0.667 nan 8.150 nan 0.000 0.445 80 E N -0.423 119.800 120.200 0.039 0.000 2.160 80 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 80 E C 2.058 178.673 176.600 0.024 0.000 0.991 80 E CA 1.426 57.843 56.400 0.028 0.000 0.810 80 E CB -0.338 29.374 29.700 0.020 0.000 0.742 80 E HN 0.461 nan 8.360 nan 0.000 0.466 81 R N 1.574 122.088 120.500 0.023 0.000 2.066 81 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 81 R C 1.995 178.308 176.300 0.021 0.000 1.131 81 R CA 1.641 57.752 56.100 0.017 0.000 0.955 81 R CB -0.607 29.701 30.300 0.013 0.000 0.851 81 R HN 0.208 nan 8.270 nan 0.000 0.432 82 A N -0.741 122.097 122.820 0.030 0.000 2.291 82 A HA 0.166 4.486 4.320 -0.000 0.000 0.220 82 A C 1.093 178.699 177.584 0.037 0.000 1.262 82 A CA 0.291 52.347 52.037 0.032 0.000 0.867 82 A CB -0.087 18.936 19.000 0.039 0.000 0.888 82 A HN 0.299 nan 8.150 nan 0.000 0.487 83 L N -2.490 118.753 121.223 0.033 0.000 2.694 83 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 83 L C 1.902 178.785 176.870 0.023 0.000 1.048 83 L CA 0.971 55.830 54.840 0.032 0.000 0.887 83 L CB 0.143 42.222 42.059 0.035 0.000 1.265 83 L HN 0.323 nan 8.230 nan 0.000 0.492 84 E N 0.018 120.229 120.200 0.019 0.000 2.204 84 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 84 E C 1.617 178.225 176.600 0.013 0.000 0.990 84 E CA 1.103 57.511 56.400 0.014 0.000 0.821 84 E CB 0.165 29.871 29.700 0.011 0.000 0.750 84 E HN 0.011 nan 8.360 nan 0.000 0.477 85 K N -0.792 119.617 120.400 0.015 0.000 2.486 85 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 85 K C 0.991 177.599 176.600 0.015 0.000 1.033 85 K CA 0.782 57.077 56.287 0.013 0.000 1.004 85 K CB 0.117 32.625 32.500 0.013 0.000 0.798 85 K HN 0.285 nan 8.250 nan 0.000 0.495 86 G N 1.624 110.434 108.800 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 0.035 174.949 174.900 0.023 0.000 1.002 86 G CA -0.190 44.921 45.100 0.019 0.000 0.702 86 G HN 0.135 nan 8.290 nan 0.000 0.515 87 I N -0.073 120.513 120.570 0.027 0.000 2.488 87 I HA 0.763 4.933 4.170 -0.000 0.000 0.299 87 I C 0.423 176.568 176.117 0.046 0.000 0.984 87 I CA -0.540 60.780 61.300 0.033 0.000 1.250 87 I CB 1.584 39.602 38.000 0.030 0.000 1.389 87 I HN 0.307 nan 8.210 nan 0.000 0.488 88 K N 3.039 123.470 120.400 0.052 0.000 2.642 88 K HA 0.210 4.530 4.320 -0.000 0.000 0.290 88 K C -1.733 174.915 176.600 0.080 0.000 1.006 88 K CA -0.527 55.804 56.287 0.072 0.000 0.869 88 K CB 1.413 33.948 32.500 0.060 0.000 1.499 88 K HN 0.546 nan 8.250 nan 0.000 0.403 89 D N 0.994 121.462 120.400 0.113 0.000 4.353 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.242 89 D C -0.639 175.726 176.300 0.109 0.000 1.063 89 D CA 1.453 55.524 54.000 0.118 0.000 1.224 89 D CB -0.569 40.276 40.800 0.075 0.000 0.831 89 D HN 0.464 nan 8.370 nan 0.000 0.405 90 V N -0.986 119.014 119.914 0.143 0.000 3.087 90 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 90 V C 0.196 176.332 176.094 0.070 0.000 1.333 90 V CA -0.533 61.810 62.300 0.073 0.000 1.054 90 V CB 2.295 34.129 31.823 0.019 0.000 1.123 90 V HN 0.275 nan 8.190 nan 0.000 0.473 91 S N -0.195 115.505 115.700 -0.000 0.000 2.648 91 S HA 0.812 5.282 4.470 -0.000 0.000 0.305 91 S C -1.271 173.296 174.600 -0.054 0.000 1.094 91 S CA -0.214 57.991 58.200 0.008 0.000 0.983 91 S CB 1.787 64.995 63.200 0.014 0.000 1.101 91 S HN 0.877 nan 8.310 nan 0.000 0.514 92 F N 2.496 122.334 119.950 -0.188 0.000 2.434 92 F HA 0.363 4.890 4.527 -0.000 0.000 0.355 92 F C -0.704 175.055 175.800 -0.067 0.000 1.115 92 F CA -1.027 56.850 58.000 -0.204 0.000 1.010 92 F CB 0.898 39.752 39.000 -0.242 0.000 1.234 92 F HN 0.506 nan 8.300 nan 0.000 0.439 93 D N 5.636 125.757 120.400 -0.465 0.000 2.494 93 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 93 D C 1.399 177.415 176.300 -0.474 0.000 1.153 93 D CA -0.386 53.417 54.000 -0.327 0.000 0.954 93 D CB 0.489 41.164 40.800 -0.208 0.000 1.034 93 D HN 0.741 nan 8.370 nan 0.000 0.518 94 R N 1.424 121.728 120.500 -0.327 0.000 2.397 94 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 94 R C 0.301 176.607 176.300 0.010 0.000 1.102 94 R CA 0.381 56.418 56.100 -0.105 0.000 1.040 94 R CB -0.503 29.952 30.300 0.259 0.000 0.844 94 R HN 0.159 nan 8.270 nan 0.000 0.478 95 S N 0.301 115.949 115.700 -0.086 0.000 3.550 95 S HA -0.146 4.324 4.470 -0.000 0.000 0.372 95 S C 1.047 175.494 174.600 -0.255 0.000 0.966 95 S CA 0.869 59.000 58.200 -0.115 0.000 1.229 95 S CB -1.700 61.464 63.200 -0.059 0.000 0.917 95 S HN 1.023 nan 8.310 nan 0.000 0.496 96 G N -0.663 108.028 108.800 -0.181 0.000 2.189 96 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 96 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 96 G C -0.118 174.619 174.900 -0.271 0.000 0.975 96 G CA 0.321 45.273 45.100 -0.246 0.000 0.644 96 G HN 0.646 nan 8.290 nan 0.000 0.537 97 F N 1.710 121.661 119.950 0.002 0.000 2.350 97 F HA 0.431 4.958 4.527 0.000 0.000 0.365 97 F C 1.049 176.915 175.800 0.110 0.000 1.122 97 F CA -1.239 56.779 58.000 0.031 0.000 1.139 97 F CB 1.259 40.263 39.000 0.006 0.000 1.220 97 F HN 0.007 nan 8.300 nan 0.000 0.499 98 Q N 3.780 123.752 119.800 0.286 0.000 2.841 98 Q HA -0.220 4.120 4.340 -0.000 0.000 0.330 98 Q C -0.450 175.745 176.000 0.326 0.000 1.136 98 Q CA 0.345 56.302 55.803 0.257 0.000 1.129 98 Q CB -0.296 28.560 28.738 0.196 0.000 0.992 98 Q HN 0.631 nan 8.270 nan 0.000 0.411 99 Y N 5.888 126.323 120.300 0.225 0.000 2.781 99 Y HA -0.150 4.400 4.550 -0.000 0.000 0.365 99 Y C 0.873 176.916 175.900 0.238 0.000 1.291 99 Y CA 1.424 59.664 58.100 0.234 0.000 1.772 99 Y CB -0.270 38.324 38.460 0.224 0.000 1.361 99 Y HN 0.703 nan 8.280 nan 0.000 0.484 100 H N 1.608 120.575 119.070 -0.172 0.000 1.947 100 H HA 0.039 4.595 4.556 0.000 0.000 0.128 100 H C 1.064 176.309 175.328 -0.137 0.000 0.904 100 H CA 0.761 56.708 56.048 -0.168 0.000 0.522 100 H CB -0.326 29.428 29.762 -0.013 0.000 0.446 100 H HN 0.677 nan 8.280 nan 0.000 0.300 101 G N 1.686 110.239 108.800 -0.412 0.000 2.832 101 G HA2 0.085 4.045 3.960 -0.000 0.000 0.187 101 G HA3 0.085 4.045 3.960 -0.000 0.000 0.187 101 G C 1.318 176.065 174.900 -0.255 0.000 1.817 101 G CA 0.143 44.993 45.100 -0.416 0.000 0.896 101 G HN 0.213 nan 8.290 nan 0.000 0.453 102 R N -0.439 119.972 120.500 -0.148 0.000 2.153 102 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 102 R C 2.476 178.731 176.300 -0.075 0.000 1.072 102 R CA 0.598 56.635 56.100 -0.105 0.000 0.990 102 R CB -0.296 29.954 30.300 -0.083 0.000 0.889 102 R HN 0.272 nan 8.270 nan 0.000 0.452 103 V N 1.117 120.999 119.914 -0.053 0.000 2.970 103 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 103 V C 2.451 178.529 176.094 -0.027 0.000 1.100 103 V CA 1.166 63.514 62.300 0.080 0.000 1.122 103 V CB -0.417 31.531 31.823 0.208 0.000 0.721 103 V HN 0.241 nan 8.190 nan 0.000 0.483 104 Q N 0.923 120.565 119.800 -0.263 0.000 1.993 104 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 104 Q C 1.489 177.309 176.000 -0.300 0.000 0.984 104 Q CA 1.796 57.256 55.803 -0.573 0.000 0.837 104 Q CB -0.303 28.128 28.738 -0.513 0.000 0.902 104 Q HN 0.648 nan 8.270 nan 0.000 0.423 105 A N -0.150 122.566 122.820 -0.174 0.000 2.292 105 A HA 0.300 4.620 4.320 -0.000 0.000 0.265 105 A C 1.301 178.868 177.584 -0.029 0.000 1.133 105 A CA 0.472 52.456 52.037 -0.088 0.000 0.807 105 A CB -0.031 18.928 19.000 -0.068 0.000 1.102 105 A HN 0.728 nan 8.150 nan 0.000 0.502 106 L N -3.523 117.705 121.223 0.010 0.000 3.737 106 L HA -0.307 4.033 4.340 -0.000 0.000 0.370 106 L C 1.554 178.476 176.870 0.087 0.000 0.709 106 L CA 3.498 58.375 54.840 0.063 0.000 2.983 106 L CB -2.129 39.987 42.059 0.096 0.000 0.704 106 L HN 1.506 nan 8.230 nan 0.000 0.728 107 A N 1.003 123.829 122.820 0.010 0.000 1.823 107 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 107 A C 1.825 179.501 177.584 0.153 0.000 1.225 107 A CA 1.726 53.709 52.037 -0.090 0.000 0.604 107 A CB -1.172 17.552 19.000 -0.461 0.000 0.878 107 A HN 0.896 nan 8.150 nan 0.000 0.450 108 D N 0.589 121.011 120.400 0.038 0.000 2.309 108 D HA -0.000 4.640 4.640 -0.000 0.000 0.212 108 D C 1.612 177.903 176.300 -0.015 0.000 0.968 108 D CA 1.400 55.387 54.000 -0.022 0.000 0.882 108 D CB -0.485 40.302 40.800 -0.022 0.000 0.918 108 D HN 0.374 nan 8.370 nan 0.000 0.503 109 A N 1.263 124.097 122.820 0.023 0.000 1.840 109 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 109 A C 2.507 180.128 177.584 0.061 0.000 1.198 109 A CA 2.073 54.127 52.037 0.028 0.000 0.608 109 A CB -1.061 17.957 19.000 0.030 0.000 0.839 109 A HN 0.327 nan 8.150 nan 0.000 0.443 110 A N -0.351 122.547 122.820 0.130 0.000 1.933 110 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 110 A C 2.223 179.926 177.584 0.197 0.000 1.175 110 A CA 1.950 54.097 52.037 0.183 0.000 0.628 110 A CB -0.498 18.653 19.000 0.253 0.000 0.814 110 A HN 0.557 nan 8.150 nan 0.000 0.444 111 R N -0.372 120.222 120.500 0.156 0.000 2.080 111 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 111 R C 2.271 178.492 176.300 -0.131 0.000 1.137 111 R CA 1.768 57.734 56.100 -0.223 0.000 0.943 111 R CB -0.263 29.594 30.300 -0.739 0.000 0.846 111 R HN 0.541 nan 8.270 nan 0.000 0.431 112 E N 0.420 120.571 120.200 -0.082 0.000 2.204 112 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 112 E C 1.091 177.679 176.600 -0.019 0.000 0.989 112 E CA 1.167 57.534 56.400 -0.055 0.000 0.824 112 E CB 0.012 29.686 29.700 -0.042 0.000 0.756 112 E HN 0.454 nan 8.360 nan 0.000 0.477 113 A N -0.209 122.616 122.820 0.009 0.000 2.258 113 A HA 0.257 4.577 4.320 -0.000 0.000 0.206 113 A C 1.546 179.147 177.584 0.028 0.000 1.222 113 A CA 1.219 53.271 52.037 0.024 0.000 0.822 113 A CB -0.414 18.612 19.000 0.043 0.000 0.804 113 A HN 0.439 nan 8.150 nan 0.000 0.483 114 G N -1.576 107.235 108.800 0.017 0.000 2.491 114 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.203 114 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.203 114 G C 0.161 175.084 174.900 0.039 0.000 1.052 114 G CA -0.126 44.986 45.100 0.021 0.000 0.675 114 G HN 0.272 nan 8.290 nan 0.000 0.504 115 L N 1.017 122.294 121.223 0.090 0.000 2.535 115 L HA 0.286 4.626 4.340 -0.000 0.000 0.301 115 L C 0.692 177.633 176.870 0.118 0.000 1.275 115 L CA 1.154 56.098 54.840 0.173 0.000 0.843 115 L CB 0.620 42.897 42.059 0.365 0.000 1.094 115 L HN 0.559 nan 8.230 nan 0.000 0.532 116 Q N 2.818 122.733 119.800 0.192 0.000 2.357 116 Q HA 0.586 4.926 4.340 -0.000 0.000 0.266 116 Q C -1.002 175.152 176.000 0.257 0.000 1.021 116 Q CA -0.228 55.639 55.803 0.106 0.000 0.784 116 Q CB 1.070 29.855 28.738 0.078 0.000 1.243 116 Q HN 0.362 nan 8.270 nan 0.000 0.465 117 F N 0.000 119.957 119.950 0.012 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.009 58.000 0.015 0.000 1.383 117 F CB 0.000 39.025 39.000 0.041 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574