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 3df2_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 -0.016 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 -0.009 0.000 0.688 3 K N 2.445 122.838 120.400 -0.010 0.000 2.173 3 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 3 K C 1.487 178.068 176.600 -0.031 0.000 1.046 3 K CA 1.222 57.502 56.287 -0.013 0.000 0.929 3 K CB 0.004 32.506 32.500 0.002 0.000 0.720 3 K HN 0.432 nan 8.250 nan 0.000 0.453 4 K N 1.006 121.391 120.400 -0.025 0.000 2.044 4 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 4 K C 2.378 178.948 176.600 -0.050 0.000 1.045 4 K CA 1.036 57.301 56.287 -0.037 0.000 0.951 4 K CB 0.115 32.608 32.500 -0.012 0.000 0.738 4 K HN -0.035 nan 8.250 nan 0.000 0.443 5 S N 1.037 116.716 115.700 -0.035 0.000 2.359 5 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 5 S C 2.101 176.671 174.600 -0.050 0.000 1.038 5 S CA 1.574 59.752 58.200 -0.036 0.000 1.051 5 S CB -0.544 62.641 63.200 -0.025 0.000 0.944 5 S HN 0.529 nan 8.310 nan 0.000 0.433 6 A N 1.841 124.632 122.820 -0.048 0.000 1.908 6 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 6 A C 2.074 179.606 177.584 -0.086 0.000 1.181 6 A CA 1.838 53.842 52.037 -0.055 0.000 0.627 6 A CB -0.730 18.245 19.000 -0.042 0.000 0.818 6 A HN 0.475 nan 8.150 nan 0.000 0.445 7 R N -0.008 120.424 120.500 -0.113 0.000 2.174 7 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 7 R C 1.677 177.845 176.300 -0.220 0.000 1.165 7 R CA 2.004 57.982 56.100 -0.202 0.000 0.984 7 R CB -0.583 29.565 30.300 -0.253 0.000 0.873 7 R HN 0.627 nan 8.270 nan 0.000 0.456 8 I N 0.596 121.077 120.570 -0.148 0.000 2.146 8 I HA -0.238 3.932 4.170 -0.000 0.000 0.231 8 I C 2.424 178.481 176.117 -0.101 0.000 1.063 8 I CA 1.346 62.572 61.300 -0.123 0.000 1.340 8 I CB -0.691 37.262 38.000 -0.079 0.000 1.100 8 I HN 0.111 nan 8.210 nan 0.000 0.403 9 R N 1.860 122.316 120.500 -0.073 0.000 2.228 9 R HA -0.245 4.095 4.340 -0.000 0.000 0.259 9 R C 1.995 178.260 176.300 -0.059 0.000 1.183 9 R CA 1.695 57.761 56.100 -0.057 0.000 1.002 9 R CB -1.081 29.193 30.300 -0.044 0.000 0.879 9 R HN 0.315 nan 8.270 nan 0.000 0.467 10 R N 0.227 120.683 120.500 -0.073 0.000 2.115 10 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 10 R C 2.047 178.312 176.300 -0.059 0.000 1.133 10 R CA 2.090 58.151 56.100 -0.065 0.000 0.935 10 R CB -0.475 29.774 30.300 -0.085 0.000 0.853 10 R HN 0.468 nan 8.270 nan 0.000 0.433 11 A N -0.415 122.357 122.820 -0.079 0.000 2.430 11 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 11 A C 1.415 178.961 177.584 -0.064 0.000 1.254 11 A CA -0.018 51.978 52.037 -0.068 0.000 0.914 11 A CB 0.109 19.058 19.000 -0.086 0.000 0.998 11 A HN 0.191 nan 8.150 nan 0.000 0.515 12 T N 0.215 114.732 114.554 -0.061 0.000 2.977 12 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 12 T C 1.985 176.662 174.700 -0.039 0.000 1.105 12 T CA 1.708 63.779 62.100 -0.050 0.000 1.116 12 T CB -0.228 68.613 68.868 -0.045 0.000 0.878 12 T HN 0.665 nan 8.240 nan 0.000 0.509 13 R N 2.061 122.539 120.500 -0.036 0.000 2.078 13 R HA 0.144 4.484 4.340 -0.000 0.000 0.224 13 R C 2.515 178.799 176.300 -0.028 0.000 1.149 13 R CA 1.844 57.927 56.100 -0.028 0.000 0.916 13 R CB -1.139 29.147 30.300 -0.024 0.000 0.821 13 R HN 0.179 nan 8.270 nan 0.000 0.434 14 A N 0.929 123.730 122.820 -0.030 0.000 2.024 14 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 14 A C 2.212 179.774 177.584 -0.037 0.000 1.164 14 A CA 1.641 53.659 52.037 -0.031 0.000 0.643 14 A CB -0.621 18.360 19.000 -0.032 0.000 0.806 14 A HN 0.444 nan 8.150 nan 0.000 0.451 15 R N -1.388 119.086 120.500 -0.044 0.000 2.159 15 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 15 R C 2.349 178.629 176.300 -0.033 0.000 1.131 15 R CA 1.546 57.619 56.100 -0.045 0.000 0.982 15 R CB -0.181 30.091 30.300 -0.047 0.000 0.868 15 R HN 0.389 nan 8.270 nan 0.000 0.453 16 R N 0.917 121.400 120.500 -0.028 0.000 2.075 16 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 16 R C 1.868 178.156 176.300 -0.020 0.000 1.114 16 R CA 1.177 57.264 56.100 -0.022 0.000 0.972 16 R CB -0.137 30.151 30.300 -0.019 0.000 0.869 16 R HN -0.166 nan 8.270 nan 0.000 0.437 17 K N 0.155 120.543 120.400 -0.020 0.000 2.442 17 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 17 K C 1.240 177.829 176.600 -0.018 0.000 1.044 17 K CA 0.790 57.067 56.287 -0.016 0.000 0.941 17 K CB 0.002 32.493 32.500 -0.015 0.000 0.759 17 K HN 0.129 nan 8.250 nan 0.000 0.472 18 L N 0.101 121.310 121.223 -0.023 0.000 2.253 18 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 18 L C 2.440 179.297 176.870 -0.023 0.000 1.078 18 L CA 1.179 56.003 54.840 -0.027 0.000 0.805 18 L CB -0.482 41.555 42.059 -0.037 0.000 0.963 18 L HN 0.147 nan 8.230 nan 0.000 0.459 19 Q N -0.182 119.605 119.800 -0.021 0.000 1.994 19 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 19 Q C 2.021 178.012 176.000 -0.014 0.000 0.976 19 Q CA 1.488 57.281 55.803 -0.018 0.000 0.828 19 Q CB -0.099 28.629 28.738 -0.017 0.000 0.894 19 Q HN 0.438 nan 8.270 nan 0.000 0.432 20 E N 0.776 120.968 120.200 -0.013 0.000 2.130 20 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 20 E C 1.848 178.443 176.600 -0.009 0.000 0.998 20 E CA 1.096 57.489 56.400 -0.011 0.000 0.806 20 E CB -0.296 29.398 29.700 -0.010 0.000 0.738 20 E HN 0.424 nan 8.360 nan 0.000 0.459 21 L N 0.330 121.547 121.223 -0.011 0.000 2.478 21 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 21 L C 1.222 178.086 176.870 -0.010 0.000 1.140 21 L CA 0.915 55.750 54.840 -0.009 0.000 0.842 21 L CB -0.192 41.861 42.059 -0.010 0.000 0.953 21 L HN 0.387 nan 8.230 nan 0.000 0.452 22 G N 0.378 109.171 108.800 -0.012 0.000 2.371 22 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.299 22 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.299 22 G C 0.112 175.005 174.900 -0.013 0.000 1.014 22 G CA 0.306 45.399 45.100 -0.011 0.000 1.097 22 G HN 0.619 nan 8.290 nan 0.000 0.512 23 A N 0.566 123.375 122.820 -0.017 0.000 2.318 23 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 23 A C 0.641 178.207 177.584 -0.029 0.000 1.159 23 A CA 0.355 52.379 52.037 -0.022 0.000 0.799 23 A CB 0.878 19.864 19.000 -0.023 0.000 1.194 23 A HN 1.833 nan 8.150 nan 0.000 0.479 24 T N 0.913 115.450 114.554 -0.029 0.000 2.792 24 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 24 T C 0.293 174.961 174.700 -0.053 0.000 0.970 24 T CA -0.077 62.004 62.100 -0.032 0.000 1.187 24 T CB -0.480 68.373 68.868 -0.025 0.000 0.915 24 T HN 0.840 nan 8.240 nan 0.000 0.529 25 R N 2.536 123.008 120.500 -0.047 0.000 2.720 25 R HA 0.685 5.025 4.340 -0.000 0.000 0.272 25 R C -0.748 175.534 176.300 -0.030 0.000 0.991 25 R CA -1.340 54.723 56.100 -0.061 0.000 1.010 25 R CB 0.856 31.122 30.300 -0.057 0.000 1.141 25 R HN 0.508 nan 8.270 nan 0.000 0.494 26 L N 2.882 124.103 121.223 -0.004 0.000 2.353 26 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 26 L C -0.974 175.988 176.870 0.152 0.000 1.085 26 L CA -0.635 54.267 54.840 0.105 0.000 0.938 26 L CB 1.059 43.217 42.059 0.165 0.000 1.312 26 L HN 0.517 nan 8.230 nan 0.000 0.429 27 V N 4.245 124.204 119.914 0.074 0.000 2.788 27 V HA 0.145 4.265 4.120 -0.000 0.000 0.307 27 V C 0.423 176.607 176.094 0.150 0.000 1.069 27 V CA 0.110 62.440 62.300 0.049 0.000 1.173 27 V CB 1.158 33.013 31.823 0.053 0.000 0.925 27 V HN 0.544 nan 8.190 nan 0.000 0.492 28 V N 4.327 124.318 119.914 0.127 0.000 2.914 28 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 28 V C -0.845 175.443 176.094 0.324 0.000 1.084 28 V CA -0.455 62.007 62.300 0.270 0.000 0.963 28 V CB 2.066 34.104 31.823 0.358 0.000 1.025 28 V HN 1.018 nan 8.190 nan 0.000 0.432 29 H N 5.732 124.939 119.070 0.229 0.000 2.954 29 H HA 0.547 5.103 4.556 -0.000 0.000 0.361 29 H C -1.466 173.902 175.328 0.067 0.000 1.122 29 H CA -0.691 55.501 56.048 0.239 0.000 1.217 29 H CB 2.200 32.042 29.762 0.134 0.000 1.776 29 H HN 0.755 nan 8.280 nan 0.000 0.533 30 R N 2.184 122.477 120.500 -0.346 0.000 2.892 30 R HA 0.523 4.863 4.340 -0.000 0.000 0.265 30 R C -1.255 174.875 176.300 -0.284 0.000 1.025 30 R CA -0.391 55.452 56.100 -0.429 0.000 0.982 30 R CB 2.240 31.955 30.300 -0.975 0.000 1.185 30 R HN 0.809 nan 8.270 nan 0.000 0.484 31 T N 1.140 115.598 114.554 -0.160 0.000 2.907 31 T HA 0.266 4.616 4.350 -0.000 0.000 0.344 31 T C -2.424 172.239 174.700 -0.062 0.000 1.675 31 T CA -0.992 61.071 62.100 -0.063 0.000 1.076 31 T CB 1.498 70.365 68.868 -0.002 0.000 1.483 31 T HN 0.349 nan 8.240 nan 0.000 0.487 32 P HA -0.052 nan 4.420 nan 0.000 0.218 32 P C 0.948 178.210 177.300 -0.064 0.000 1.154 32 P CA 1.242 64.326 63.100 -0.026 0.000 0.872 32 P CB 0.162 31.863 31.700 0.002 0.000 0.790 33 R N -3.249 117.168 120.500 -0.137 0.000 2.437 33 R HA 0.215 4.555 4.340 -0.000 0.000 0.257 33 R C 0.314 176.274 176.300 -0.566 0.000 0.927 33 R CA 0.213 56.110 56.100 -0.340 0.000 1.078 33 R CB 0.111 30.201 30.300 -0.350 0.000 1.161 33 R HN 0.317 nan 8.270 nan 0.000 0.529 34 H N -1.477 117.549 119.070 -0.074 0.000 2.933 34 H HA 0.443 4.999 4.556 -0.000 0.000 0.310 34 H C -1.074 174.239 175.328 -0.024 0.000 1.351 34 H CA -0.845 55.198 56.048 -0.008 0.000 1.137 34 H CB 1.576 31.423 29.762 0.143 0.000 1.853 34 H HN -0.258 nan 8.280 nan 0.000 0.539 35 I N 2.218 122.961 120.570 0.289 0.000 2.622 35 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 35 I C -0.865 175.512 176.117 0.434 0.000 1.202 35 I CA -0.287 61.136 61.300 0.205 0.000 1.075 35 I CB 0.646 38.705 38.000 0.100 0.000 1.274 35 I HN 0.484 nan 8.210 nan 0.000 0.450 36 Y N 3.837 124.221 120.300 0.140 0.000 2.432 36 Y HA 0.818 5.368 4.550 0.000 0.000 0.322 36 Y C 0.665 176.642 175.900 0.129 0.000 1.246 36 Y CA -1.218 56.940 58.100 0.097 0.000 1.268 36 Y CB 2.409 40.909 38.460 0.066 0.000 1.276 36 Y HN 0.635 nan 8.280 nan 0.000 0.499 37 A N 2.255 125.226 122.820 0.250 0.000 2.540 37 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 37 A C -1.684 175.978 177.584 0.129 0.000 1.056 37 A CA -0.776 51.382 52.037 0.203 0.000 0.700 37 A CB 1.863 20.970 19.000 0.179 0.000 1.280 37 A HN 0.720 nan 8.150 nan 0.000 0.398 38 Q N 0.787 120.664 119.800 0.128 0.000 2.403 38 Q HA 0.575 4.915 4.340 -0.000 0.000 0.267 38 Q C -1.886 174.157 176.000 0.072 0.000 0.991 38 Q CA -0.918 54.931 55.803 0.077 0.000 0.906 38 Q CB 1.752 30.523 28.738 0.055 0.000 1.422 38 Q HN 0.487 nan 8.270 nan 0.000 0.400 39 V N 4.400 124.343 119.914 0.049 0.000 2.320 39 V HA 0.342 4.462 4.120 -0.000 0.000 0.265 39 V C 0.024 176.127 176.094 0.017 0.000 1.048 39 V CA -0.243 62.077 62.300 0.033 0.000 0.865 39 V CB 0.271 32.109 31.823 0.024 0.000 1.043 39 V HN 0.649 nan 8.190 nan 0.000 0.474 40 I N 3.748 124.325 120.570 0.012 0.000 2.499 40 I HA 0.564 4.734 4.170 -0.000 0.000 0.296 40 I C 1.035 177.150 176.117 -0.003 0.000 0.992 40 I CA -0.353 60.950 61.300 0.004 0.000 1.297 40 I CB 1.347 39.349 38.000 0.004 0.000 1.410 40 I HN 0.604 nan 8.210 nan 0.000 0.507 41 A N 6.707 129.525 122.820 -0.004 0.000 2.455 41 A HA 0.196 4.516 4.320 -0.000 0.000 0.244 41 A C -1.601 175.977 177.584 -0.010 0.000 1.099 41 A CA -0.675 51.358 52.037 -0.007 0.000 0.786 41 A CB -0.548 18.448 19.000 -0.005 0.000 1.051 41 A HN 0.607 nan 8.150 nan 0.000 0.508 42 P HA -0.197 nan 4.420 nan 0.000 0.216 42 P C 0.750 178.044 177.300 -0.011 0.000 1.153 42 P CA 1.927 65.020 63.100 -0.013 0.000 0.858 42 P CB -0.226 31.468 31.700 -0.011 0.000 0.789 43 N N -1.166 117.529 118.700 -0.009 0.000 2.609 43 N HA -0.003 4.737 4.740 -0.000 0.000 0.190 43 N C 1.265 176.770 175.510 -0.008 0.000 1.157 43 N CA 1.093 54.138 53.050 -0.008 0.000 0.918 43 N CB -1.506 36.977 38.487 -0.007 0.000 0.978 43 N HN 0.152 nan 8.380 nan 0.000 0.448 44 G N -1.332 107.463 108.800 -0.009 0.000 2.200 44 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 44 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 44 G C 0.943 175.840 174.900 -0.005 0.000 0.993 44 G CA 0.898 45.994 45.100 -0.008 0.000 0.701 44 G HN 0.527 nan 8.290 nan 0.000 0.524 45 S N -0.095 115.602 115.700 -0.005 0.000 2.433 45 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 45 S C 1.131 175.729 174.600 -0.003 0.000 1.031 45 S CA 1.094 59.292 58.200 -0.004 0.000 0.931 45 S CB -0.005 63.192 63.200 -0.005 0.000 0.875 45 S HN 0.825 nan 8.310 nan 0.000 0.553 46 E N 1.456 121.654 120.200 -0.004 0.000 2.231 46 E HA 0.549 4.899 4.350 -0.000 0.000 0.277 46 E C -0.473 176.126 176.600 -0.002 0.000 0.999 46 E CA -0.859 55.539 56.400 -0.003 0.000 0.827 46 E CB 1.503 31.201 29.700 -0.004 0.000 1.101 46 E HN 0.143 nan 8.360 nan 0.000 0.393 47 V N 2.901 122.814 119.914 -0.002 0.000 3.556 47 V HA 0.201 4.321 4.120 -0.000 0.000 0.292 47 V C 0.938 177.032 176.094 -0.000 0.000 1.030 47 V CA -0.509 61.791 62.300 0.001 0.000 1.009 47 V CB 0.554 32.378 31.823 0.001 0.000 1.242 47 V HN 0.804 nan 8.190 nan 0.000 0.431 48 L N 0.099 121.323 121.223 0.002 0.000 2.678 48 L HA 0.348 4.688 4.340 -0.000 0.000 0.187 48 L C 0.069 176.941 176.870 0.002 0.000 1.073 48 L CA 0.296 55.138 54.840 0.002 0.000 0.883 48 L CB 0.617 42.678 42.059 0.004 0.000 1.501 48 L HN 0.589 nan 8.230 nan 0.000 0.488 49 V N -1.423 118.495 119.914 0.007 0.000 2.680 49 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 49 V C -0.610 175.488 176.094 0.007 0.000 1.052 49 V CA -0.665 61.639 62.300 0.007 0.000 0.908 49 V CB 1.476 33.308 31.823 0.015 0.000 1.001 49 V HN 0.135 nan 8.190 nan 0.000 0.431 50 A N 3.059 125.876 122.820 -0.005 0.000 2.380 50 A HA 1.097 5.417 4.320 -0.000 0.000 0.315 50 A C -0.080 177.491 177.584 -0.022 0.000 1.101 50 A CA -0.329 51.698 52.037 -0.016 0.000 0.771 50 A CB 1.833 20.808 19.000 -0.041 0.000 1.287 50 A HN 2.706 nan 8.150 nan 0.000 0.436 51 A N 0.873 123.676 122.820 -0.027 0.000 2.562 51 A HA 0.717 5.037 4.320 -0.000 0.000 0.305 51 A C -0.591 176.973 177.584 -0.033 0.000 1.059 51 A CA 0.249 52.269 52.037 -0.029 0.000 0.835 51 A CB 0.338 19.339 19.000 0.002 0.000 1.299 51 A HN 2.463 nan 8.150 nan 0.000 0.392 52 S N -0.166 115.486 115.700 -0.080 0.000 2.587 52 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 52 S C 0.528 175.073 174.600 -0.091 0.000 1.154 52 S CA 0.090 58.243 58.200 -0.079 0.000 0.824 52 S CB 0.811 63.839 63.200 -0.287 0.000 1.118 52 S HN 1.952 nan 8.310 nan 0.000 0.462 53 T N -1.997 112.555 114.554 -0.002 0.000 3.219 53 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 53 T C 1.158 175.792 174.700 -0.110 0.000 1.178 53 T CA 1.022 63.136 62.100 0.024 0.000 1.057 53 T CB -0.341 68.655 68.868 0.212 0.000 0.919 53 T HN 0.731 nan 8.240 nan 0.000 0.545 54 V N -0.024 119.711 119.914 -0.298 0.000 3.431 54 V HA 0.164 4.284 4.120 -0.000 0.000 0.253 54 V C 0.858 176.834 176.094 -0.196 0.000 1.184 54 V CA 0.065 62.157 62.300 -0.346 0.000 1.104 54 V CB 0.109 31.598 31.823 -0.557 0.000 0.799 54 V HN 0.433 nan 8.190 nan 0.000 0.462 55 E N 0.800 120.898 120.200 -0.170 0.000 2.425 55 E HA -0.020 4.330 4.350 -0.000 0.000 0.258 55 E C 0.525 177.086 176.600 -0.065 0.000 1.151 55 E CA 0.096 56.431 56.400 -0.110 0.000 0.958 55 E CB 0.985 30.631 29.700 -0.090 0.000 0.968 55 E HN 0.358 nan 8.360 nan 0.000 0.451 56 K N 1.135 121.507 120.400 -0.046 0.000 1.993 56 K HA -0.155 4.165 4.320 -0.000 0.000 0.222 56 K C 1.829 178.419 176.600 -0.016 0.000 1.021 56 K CA 1.434 57.706 56.287 -0.026 0.000 1.023 56 K CB -0.567 31.921 32.500 -0.021 0.000 0.799 56 K HN 0.499 nan 8.250 nan 0.000 0.444 57 A N 1.166 123.978 122.820 -0.013 0.000 1.865 57 A HA -0.354 3.966 4.320 -0.000 0.000 0.244 57 A C 2.168 179.750 177.584 -0.004 0.000 1.984 57 A CA 3.019 55.051 52.037 -0.007 0.000 0.785 57 A CB -1.703 17.291 19.000 -0.009 0.000 0.849 57 A HN 0.554 nan 8.150 nan 0.000 0.501 58 I N -0.617 119.948 120.570 -0.009 0.000 2.074 58 I HA -0.392 3.778 4.170 -0.000 0.000 0.238 58 I C 2.964 179.084 176.117 0.006 0.000 1.037 58 I CA 1.940 63.238 61.300 -0.003 0.000 1.301 58 I CB -0.749 37.245 38.000 -0.010 0.000 1.016 58 I HN 0.466 nan 8.210 nan 0.000 0.400 59 A N 0.324 123.147 122.820 0.004 0.000 1.940 59 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 59 A C 2.185 179.785 177.584 0.026 0.000 1.176 59 A CA 1.818 53.869 52.037 0.023 0.000 0.631 59 A CB -0.492 18.522 19.000 0.024 0.000 0.814 59 A HN 0.490 nan 8.150 nan 0.000 0.446 60 E N 0.699 120.909 120.200 0.017 0.000 1.998 60 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 60 E C 1.034 177.647 176.600 0.021 0.000 1.003 60 E CA 0.842 57.253 56.400 0.018 0.000 0.829 60 E CB -0.906 28.800 29.700 0.011 0.000 0.777 60 E HN 0.715 nan 8.360 nan 0.000 0.460 61 Q N 0.835 120.644 119.800 0.015 0.000 3.047 61 Q HA 0.114 4.454 4.340 -0.000 0.000 0.273 61 Q C -0.520 175.492 176.000 0.019 0.000 1.243 61 Q CA 0.148 55.960 55.803 0.015 0.000 0.929 61 Q CB -0.092 28.651 28.738 0.010 0.000 1.721 61 Q HN 0.027 nan 8.270 nan 0.000 0.471 62 L N 1.008 122.248 121.223 0.028 0.000 2.464 62 L HA 0.203 4.543 4.340 -0.000 0.000 0.266 62 L C 0.785 177.689 176.870 0.056 0.000 0.965 62 L CA -0.138 54.723 54.840 0.035 0.000 0.833 62 L CB 1.950 44.026 42.059 0.028 0.000 1.296 62 L HN 0.143 nan 8.230 nan 0.000 0.405 63 K N 3.646 124.086 120.400 0.067 0.000 1.985 63 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 63 K C -0.652 176.055 176.600 0.178 0.000 1.047 63 K CA 1.584 57.928 56.287 0.095 0.000 0.932 63 K CB 0.225 32.776 32.500 0.084 0.000 0.716 63 K HN 0.538 nan 8.250 nan 0.000 0.439 64 Y N -0.018 120.288 120.300 0.010 0.000 2.552 64 Y HA 0.177 4.727 4.550 -0.000 0.000 0.337 64 Y C -0.873 175.039 175.900 0.018 0.000 1.094 64 Y CA -1.046 57.060 58.100 0.009 0.000 1.028 64 Y CB 1.113 39.571 38.460 -0.004 0.000 1.321 64 Y HN 0.145 nan 8.280 nan 0.000 0.456 65 T N 0.247 114.350 114.554 -0.752 0.000 2.828 65 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 65 T C 1.060 175.390 174.700 -0.617 0.000 1.019 65 T CA 0.142 61.924 62.100 -0.529 0.000 1.031 65 T CB 0.725 69.365 68.868 -0.380 0.000 1.001 65 T HN 1.854 nan 8.240 nan 0.000 0.531 66 G N 1.130 109.780 108.800 -0.250 0.000 2.296 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.282 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.282 66 G C 0.377 175.232 174.900 -0.074 0.000 1.014 66 G CA 0.436 45.445 45.100 -0.152 0.000 0.812 66 G HN 1.070 nan 8.290 nan 0.000 0.508 67 N N 0.173 118.845 118.700 -0.045 0.000 2.575 67 N HA 0.144 4.884 4.740 -0.000 0.000 0.275 67 N C 1.474 176.991 175.510 0.012 0.000 1.202 67 N CA 0.504 53.588 53.050 0.057 0.000 0.945 67 N CB -0.337 38.226 38.487 0.127 0.000 1.247 67 N HN 0.582 nan 8.380 nan 0.000 0.510 68 K N -0.232 120.155 120.400 -0.021 0.000 11.017 68 K HA -0.274 4.046 4.320 -0.000 0.000 0.514 68 K C 0.551 177.127 176.600 -0.041 0.000 0.416 68 K CA 2.593 58.853 56.287 -0.046 0.000 1.853 68 K CB -1.220 31.250 32.500 -0.050 0.000 0.797 68 K HN 0.308 nan 8.250 nan 0.000 1.242 69 D N 0.649 121.032 120.400 -0.028 0.000 2.221 69 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 69 D C 1.719 178.010 176.300 -0.014 0.000 0.982 69 D CA 1.418 55.404 54.000 -0.023 0.000 0.857 69 D CB -0.307 40.485 40.800 -0.014 0.000 0.934 69 D HN 0.537 nan 8.370 nan 0.000 0.475 70 A N 0.998 123.812 122.820 -0.009 0.000 2.019 70 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 70 A C 2.320 179.901 177.584 -0.005 0.000 1.164 70 A CA 1.780 53.812 52.037 -0.008 0.000 0.644 70 A CB -0.316 18.668 19.000 -0.027 0.000 0.805 70 A HN 0.284 nan 8.150 nan 0.000 0.449 71 A N -0.416 122.396 122.820 -0.013 0.000 1.887 71 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 71 A C 2.456 180.037 177.584 -0.004 0.000 1.198 71 A CA 1.349 53.386 52.037 -0.001 0.000 0.628 71 A CB -1.010 17.979 19.000 -0.019 0.000 0.847 71 A HN 1.004 nan 8.150 nan 0.000 0.449 72 A N 0.270 123.076 122.820 -0.024 0.000 1.986 72 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 72 A C 2.424 179.998 177.584 -0.016 0.000 1.171 72 A CA 2.298 54.316 52.037 -0.031 0.000 0.640 72 A CB -0.944 18.031 19.000 -0.042 0.000 0.811 72 A HN 1.052 nan 8.150 nan 0.000 0.451 73 A N -0.677 122.138 122.820 -0.008 0.000 1.877 73 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 73 A C 2.197 179.785 177.584 0.006 0.000 1.186 73 A CA 1.785 53.822 52.037 -0.001 0.000 0.620 73 A CB -0.941 18.060 19.000 0.002 0.000 0.822 73 A HN 0.459 nan 8.150 nan 0.000 0.443 74 V N -0.043 119.880 119.914 0.015 0.000 2.490 74 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 74 V C 2.708 178.822 176.094 0.033 0.000 1.061 74 V CA 1.792 64.109 62.300 0.028 0.000 1.064 74 V CB -1.341 30.514 31.823 0.054 0.000 0.670 74 V HN 0.625 nan 8.190 nan 0.000 0.461 75 G N -0.588 108.226 108.800 0.023 0.000 2.414 75 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 75 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 75 G C 1.548 176.457 174.900 0.015 0.000 1.188 75 G CA 0.675 45.786 45.100 0.019 0.000 0.783 75 G HN 0.467 nan 8.290 nan 0.000 0.537 76 K N 0.730 121.131 120.400 0.001 0.000 2.555 76 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 76 K C 2.269 178.874 176.600 0.009 0.000 1.032 76 K CA 0.566 56.853 56.287 0.001 0.000 1.004 76 K CB -0.086 32.409 32.500 -0.009 0.000 0.804 76 K HN 0.284 nan 8.250 nan 0.000 0.496 77 A N 0.214 123.042 122.820 0.013 0.000 1.908 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 77 A C 1.973 179.569 177.584 0.019 0.000 1.378 77 A CA 1.048 53.092 52.037 0.012 0.000 0.613 77 A CB -0.812 18.193 19.000 0.009 0.000 1.053 77 A HN 0.104 nan 8.150 nan 0.000 0.484 78 V N -0.335 119.596 119.914 0.029 0.000 2.527 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.255 78 V C 2.635 178.756 176.094 0.043 0.000 1.081 78 V CA 1.867 64.189 62.300 0.036 0.000 1.092 78 V CB -2.220 29.636 31.823 0.055 0.000 0.673 78 V HN 0.608 nan 8.190 nan 0.000 0.470 79 A N 2.233 125.082 122.820 0.048 0.000 1.844 79 A HA -0.287 4.033 4.320 -0.000 0.000 0.214 79 A C 2.269 179.877 177.584 0.040 0.000 1.217 79 A CA 2.299 54.370 52.037 0.056 0.000 0.644 79 A CB -0.897 18.129 19.000 0.044 0.000 0.850 79 A HN 0.749 nan 8.150 nan 0.000 0.456 80 E N -0.470 119.746 120.200 0.027 0.000 2.267 80 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 80 E C 1.957 178.567 176.600 0.017 0.000 0.998 80 E CA 1.357 57.769 56.400 0.019 0.000 0.830 80 E CB -0.337 29.370 29.700 0.012 0.000 0.751 80 E HN 0.545 nan 8.360 nan 0.000 0.491 81 R N 1.093 121.604 120.500 0.018 0.000 2.148 81 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 81 R C 2.099 178.408 176.300 0.015 0.000 1.103 81 R CA 1.367 57.474 56.100 0.013 0.000 0.983 81 R CB -0.195 30.112 30.300 0.011 0.000 0.874 81 R HN 0.283 nan 8.270 nan 0.000 0.451 82 A N -0.380 122.454 122.820 0.024 0.000 1.901 82 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 82 A C 1.745 179.342 177.584 0.023 0.000 1.208 82 A CA 0.377 52.428 52.037 0.024 0.000 0.644 82 A CB -0.320 18.701 19.000 0.034 0.000 0.863 82 A HN 0.213 nan 8.150 nan 0.000 0.454 83 L N 0.440 121.679 121.223 0.027 0.000 2.129 83 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 83 L C 2.353 179.233 176.870 0.016 0.000 1.087 83 L CA 2.296 57.151 54.840 0.024 0.000 0.757 83 L CB -0.797 41.276 42.059 0.024 0.000 0.896 83 L HN 0.600 nan 8.230 nan 0.000 0.434 84 E N -0.025 120.183 120.200 0.013 0.000 2.031 84 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 84 E C 1.946 178.551 176.600 0.008 0.000 0.994 84 E CA 1.259 57.664 56.400 0.009 0.000 0.800 84 E CB -0.057 29.647 29.700 0.007 0.000 0.752 84 E HN 0.137 nan 8.360 nan 0.000 0.447 85 K N -0.564 119.841 120.400 0.009 0.000 2.589 85 K HA -0.060 4.260 4.320 -0.000 0.000 0.195 85 K C 1.304 177.910 176.600 0.009 0.000 1.040 85 K CA 0.907 57.198 56.287 0.007 0.000 0.950 85 K CB -0.196 32.308 32.500 0.008 0.000 0.781 85 K HN 0.445 nan 8.250 nan 0.000 0.486 86 G N 0.980 109.787 108.800 0.011 0.000 2.253 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 86 G C 0.245 175.154 174.900 0.015 0.000 0.998 86 G CA -0.085 45.022 45.100 0.012 0.000 0.621 86 G HN 0.204 nan 8.290 nan 0.000 0.524 87 I N 1.723 122.303 120.570 0.015 0.000 2.505 87 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 87 I C 0.583 176.716 176.117 0.027 0.000 1.104 87 I CA 0.383 61.693 61.300 0.017 0.000 1.387 87 I CB 0.914 38.922 38.000 0.013 0.000 1.404 87 I HN 0.260 nan 8.210 nan 0.000 0.528 88 K N 5.499 125.917 120.400 0.030 0.000 2.522 88 K HA 0.220 4.540 4.320 -0.000 0.000 0.275 88 K C -1.201 175.430 176.600 0.052 0.000 1.006 88 K CA -0.478 55.838 56.287 0.050 0.000 0.890 88 K CB 1.807 34.336 32.500 0.048 0.000 1.475 88 K HN 0.466 nan 8.250 nan 0.000 0.441 89 D N 0.785 121.238 120.400 0.089 0.000 4.044 89 D HA -0.146 4.494 4.640 -0.000 0.000 0.242 89 D C -1.028 175.288 176.300 0.028 0.000 1.076 89 D CA 1.332 55.387 54.000 0.092 0.000 1.171 89 D CB -0.979 39.859 40.800 0.063 0.000 0.866 89 D HN 0.482 nan 8.370 nan 0.000 0.413 90 V N -0.301 119.588 119.914 -0.042 0.000 3.165 90 V HA 0.927 5.047 4.120 -0.000 0.000 0.309 90 V C 0.516 176.363 176.094 -0.412 0.000 1.267 90 V CA -0.209 61.982 62.300 -0.182 0.000 1.067 90 V CB 1.921 33.633 31.823 -0.185 0.000 1.082 90 V HN 0.360 nan 8.190 nan 0.000 0.451 91 S N 0.394 115.907 115.700 -0.313 0.000 2.694 91 S HA 0.797 5.267 4.470 -0.000 0.000 0.278 91 S C -0.936 173.463 174.600 -0.336 0.000 1.152 91 S CA -0.202 57.832 58.200 -0.277 0.000 1.010 91 S CB 1.144 64.284 63.200 -0.100 0.000 1.104 91 S HN 1.049 nan 8.310 nan 0.000 0.547 92 F N 1.884 121.667 119.950 -0.278 0.000 2.579 92 F HA 0.363 4.890 4.527 -0.000 0.000 0.325 92 F C -1.264 174.535 175.800 -0.002 0.000 1.162 92 F CA -1.475 56.449 58.000 -0.128 0.000 0.946 92 F CB 1.252 40.313 39.000 0.102 0.000 1.211 92 F HN 0.467 nan 8.300 nan 0.000 0.447 93 D N 5.676 125.783 120.400 -0.488 0.000 2.479 93 D HA 0.157 4.797 4.640 -0.000 0.000 0.218 93 D C 1.219 177.093 176.300 -0.709 0.000 1.131 93 D CA -0.374 53.365 54.000 -0.436 0.000 0.916 93 D CB 0.575 41.249 40.800 -0.211 0.000 1.022 93 D HN 0.729 nan 8.370 nan 0.000 0.515 94 R N 1.619 121.700 120.500 -0.699 0.000 2.395 94 R HA -0.019 4.321 4.340 -0.000 0.000 0.203 94 R C 0.002 176.251 176.300 -0.085 0.000 1.076 94 R CA -0.043 55.798 56.100 -0.431 0.000 1.059 94 R CB -0.712 29.565 30.300 -0.038 0.000 0.860 94 R HN 0.182 nan 8.270 nan 0.000 0.476 95 S N 0.795 116.404 115.700 -0.152 0.000 3.339 95 S HA -0.131 4.339 4.470 -0.000 0.000 0.320 95 S C 1.142 175.584 174.600 -0.263 0.000 0.870 95 S CA 0.706 58.826 58.200 -0.133 0.000 1.365 95 S CB -1.433 61.733 63.200 -0.056 0.000 1.157 95 S HN 0.914 nan 8.310 nan 0.000 0.516 96 G N 0.505 109.175 108.800 -0.216 0.000 2.280 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.282 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.282 96 G C -0.032 174.685 174.900 -0.305 0.000 1.000 96 G CA 0.920 45.860 45.100 -0.266 0.000 0.751 96 G HN 0.624 nan 8.290 nan 0.000 0.515 97 F N -0.887 119.046 119.950 -0.029 0.000 2.483 97 F HA 0.600 5.127 4.527 0.000 0.000 0.329 97 F C 0.532 176.365 175.800 0.055 0.000 1.064 97 F CA -1.510 56.492 58.000 0.002 0.000 0.986 97 F CB 1.413 40.414 39.000 0.002 0.000 1.218 97 F HN -0.100 nan 8.300 nan 0.000 0.484 98 Q N 1.975 121.976 119.800 0.334 0.000 2.349 98 Q HA 0.067 4.407 4.340 -0.000 0.000 0.254 98 Q C -1.187 174.988 176.000 0.291 0.000 0.980 98 Q CA -0.683 55.266 55.803 0.244 0.000 0.924 98 Q CB 0.503 29.334 28.738 0.155 0.000 1.209 98 Q HN 0.666 nan 8.270 nan 0.000 0.445 99 Y N 6.316 126.736 120.300 0.201 0.000 2.828 99 Y HA -0.123 4.427 4.550 -0.000 0.000 0.364 99 Y C 0.607 176.643 175.900 0.227 0.000 1.277 99 Y CA 1.469 59.702 58.100 0.221 0.000 1.713 99 Y CB -0.175 38.419 38.460 0.223 0.000 1.278 99 Y HN 0.754 nan 8.280 nan 0.000 0.502 100 H N 1.889 120.830 119.070 -0.215 0.000 1.794 100 H HA 0.059 4.615 4.556 0.000 0.000 0.120 100 H C 1.030 176.245 175.328 -0.188 0.000 1.113 100 H CA 0.719 56.645 56.048 -0.203 0.000 0.601 100 H CB -0.308 29.430 29.762 -0.040 0.000 0.402 100 H HN 0.675 nan 8.280 nan 0.000 0.237 101 G N 1.755 110.424 108.800 -0.218 0.000 3.048 101 G HA2 0.085 4.045 3.960 -0.000 0.000 0.151 101 G HA3 0.085 4.045 3.960 -0.000 0.000 0.151 101 G C 1.051 175.804 174.900 -0.244 0.000 1.803 101 G CA 0.137 45.061 45.100 -0.293 0.000 1.047 101 G HN 0.315 nan 8.290 nan 0.000 0.513 102 R N -0.526 119.876 120.500 -0.163 0.000 2.241 102 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 102 R C 2.431 178.661 176.300 -0.117 0.000 1.101 102 R CA 0.769 56.787 56.100 -0.137 0.000 0.995 102 R CB -0.453 29.778 30.300 -0.116 0.000 0.870 102 R HN 0.263 nan 8.270 nan 0.000 0.463 103 V N 0.790 120.637 119.914 -0.110 0.000 2.379 103 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 103 V C 2.504 178.545 176.094 -0.088 0.000 1.044 103 V CA 1.732 64.040 62.300 0.014 0.000 1.036 103 V CB -0.628 31.266 31.823 0.118 0.000 0.664 103 V HN 0.311 nan 8.190 nan 0.000 0.453 104 Q N 0.721 120.313 119.800 -0.345 0.000 2.096 104 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 104 Q C 1.322 177.115 176.000 -0.346 0.000 0.982 104 Q CA 1.440 56.828 55.803 -0.691 0.000 0.850 104 Q CB -0.184 28.119 28.738 -0.726 0.000 0.901 104 Q HN 0.688 nan 8.270 nan 0.000 0.422 105 A N -0.344 122.334 122.820 -0.238 0.000 2.327 105 A HA 0.359 4.679 4.320 -0.000 0.000 0.255 105 A C 0.966 178.477 177.584 -0.121 0.000 1.099 105 A CA 0.177 52.120 52.037 -0.158 0.000 0.801 105 A CB 0.246 19.169 19.000 -0.129 0.000 1.062 105 A HN 1.012 nan 8.150 nan 0.000 0.496 106 L N -1.710 119.456 121.223 -0.095 0.000 3.417 106 L HA -0.311 4.029 4.340 -0.000 0.000 0.368 106 L C 1.583 178.378 176.870 -0.125 0.000 0.810 106 L CA 3.562 58.359 54.840 -0.071 0.000 3.108 106 L CB -2.128 39.917 42.059 -0.024 0.000 0.687 106 L HN 1.618 nan 8.230 nan 0.000 0.756 107 A N 1.188 123.884 122.820 -0.207 0.000 1.836 107 A HA -0.097 4.223 4.320 -0.000 0.000 0.212 107 A C 1.775 179.190 177.584 -0.282 0.000 1.243 107 A CA 2.259 54.084 52.037 -0.354 0.000 0.620 107 A CB -1.420 17.376 19.000 -0.339 0.000 0.889 107 A HN 0.933 nan 8.150 nan 0.000 0.463 108 D N 0.461 120.743 120.400 -0.196 0.000 2.271 108 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 108 D C 1.606 177.794 176.300 -0.186 0.000 0.983 108 D CA 1.636 55.513 54.000 -0.205 0.000 0.878 108 D CB -0.649 40.102 40.800 -0.083 0.000 0.920 108 D HN 0.425 nan 8.370 nan 0.000 0.479 109 A N 1.007 123.739 122.820 -0.148 0.000 1.855 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 109 A C 2.464 179.988 177.584 -0.099 0.000 1.191 109 A CA 2.270 54.243 52.037 -0.106 0.000 0.613 109 A CB -1.015 17.936 19.000 -0.082 0.000 0.829 109 A HN 0.364 nan 8.150 nan 0.000 0.442 110 A N -0.313 122.447 122.820 -0.100 0.000 1.968 110 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 110 A C 2.204 179.734 177.584 -0.090 0.000 1.169 110 A CA 1.234 53.245 52.037 -0.043 0.000 0.638 110 A CB -0.424 18.599 19.000 0.037 0.000 0.812 110 A HN 0.548 nan 8.150 nan 0.000 0.446 111 R N -0.410 119.913 120.500 -0.295 0.000 2.081 111 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 111 R C 2.171 178.337 176.300 -0.222 0.000 1.131 111 R CA 1.389 57.203 56.100 -0.476 0.000 0.960 111 R CB -0.265 29.548 30.300 -0.811 0.000 0.856 111 R HN 0.638 nan 8.270 nan 0.000 0.436 112 E N 1.196 121.296 120.200 -0.168 0.000 2.230 112 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 112 E C 1.721 178.283 176.600 -0.063 0.000 0.987 112 E CA 0.910 57.250 56.400 -0.101 0.000 0.841 112 E CB 0.128 29.774 29.700 -0.089 0.000 0.783 112 E HN 0.270 nan 8.360 nan 0.000 0.481 113 A N 0.175 122.961 122.820 -0.057 0.000 2.015 113 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 113 A C 1.892 179.470 177.584 -0.010 0.000 1.163 113 A CA 1.978 53.998 52.037 -0.027 0.000 0.646 113 A CB -0.205 18.784 19.000 -0.019 0.000 0.806 113 A HN 0.484 nan 8.150 nan 0.000 0.448 114 G N -2.422 106.375 108.800 -0.005 0.000 4.316 114 G HA2 0.141 4.101 3.960 -0.000 0.000 0.196 114 G HA3 0.141 4.101 3.960 -0.000 0.000 0.196 114 G C -0.075 174.851 174.900 0.045 0.000 1.059 114 G CA -0.120 44.990 45.100 0.017 0.000 0.917 114 G HN 0.126 nan 8.290 nan 0.000 0.309 115 L N 1.569 122.848 121.223 0.093 0.000 2.605 115 L HA 0.144 4.484 4.340 -0.000 0.000 0.296 115 L C 0.459 177.443 176.870 0.189 0.000 1.255 115 L CA 0.893 55.856 54.840 0.205 0.000 0.879 115 L CB 0.566 42.892 42.059 0.445 0.000 1.124 115 L HN 0.386 nan 8.230 nan 0.000 0.507 116 Q N 4.142 124.086 119.800 0.239 0.000 2.571 116 Q HA 0.476 4.816 4.340 -0.000 0.000 0.222 116 Q C -0.772 175.421 176.000 0.322 0.000 1.167 116 Q CA 0.082 55.992 55.803 0.179 0.000 0.966 116 Q CB 0.213 29.020 28.738 0.115 0.000 1.274 116 Q HN 0.398 nan 8.270 nan 0.000 0.552 117 F N 0.000 119.951 119.950 0.002 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.003 58.000 0.005 0.000 1.383 117 F CB 0.000 39.013 39.000 0.022 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574