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 3og0_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 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.805 40.800 0.008 0.000 0.688 3 K N 0.220 120.630 120.400 0.017 0.000 11.017 3 K HA -0.348 3.972 4.320 0.000 0.000 0.514 3 K C 1.361 177.974 176.600 0.022 0.000 0.416 3 K CA 2.261 58.565 56.287 0.030 0.000 1.853 3 K CB -1.086 31.439 32.500 0.042 0.000 0.797 3 K HN 0.228 nan 8.250 nan 0.000 1.242 4 K N 0.581 120.996 120.400 0.024 0.000 2.062 4 K HA 0.157 4.477 4.320 0.000 0.000 0.205 4 K C 1.627 178.219 176.600 -0.014 0.000 1.051 4 K CA 1.860 58.154 56.287 0.012 0.000 0.941 4 K CB -0.085 32.433 32.500 0.030 0.000 0.719 4 K HN 0.345 nan 8.250 nan 0.000 0.440 5 S N -0.059 115.637 115.700 -0.007 0.000 2.595 5 S HA -0.028 4.442 4.470 0.000 0.000 0.235 5 S C 1.389 175.976 174.600 -0.021 0.000 0.974 5 S CA 0.767 58.959 58.200 -0.013 0.000 0.942 5 S CB 0.017 63.213 63.200 -0.006 0.000 0.766 5 S HN 0.426 nan 8.310 nan 0.000 0.536 6 A N 0.987 123.793 122.820 -0.024 0.000 2.127 6 A HA 0.263 4.583 4.320 0.000 0.000 0.204 6 A C 1.925 179.473 177.584 -0.059 0.000 1.243 6 A CA -0.058 51.961 52.037 -0.030 0.000 0.887 6 A CB -0.061 18.930 19.000 -0.015 0.000 0.933 6 A HN 0.333 nan 8.150 nan 0.000 0.479 7 R N 0.049 120.497 120.500 -0.087 0.000 2.051 7 R HA -0.046 4.294 4.340 0.000 0.000 0.225 7 R C 1.734 177.919 176.300 -0.191 0.000 1.155 7 R CA 1.655 57.643 56.100 -0.186 0.000 0.945 7 R CB -0.528 29.606 30.300 -0.277 0.000 0.840 7 R HN 0.292 nan 8.270 nan 0.000 0.432 8 I N 2.104 122.586 120.570 -0.147 0.000 2.094 8 I HA -0.430 3.740 4.170 0.000 0.000 0.236 8 I C 2.676 178.736 176.117 -0.094 0.000 1.016 8 I CA 2.425 63.656 61.300 -0.115 0.000 1.294 8 I CB -0.747 37.212 38.000 -0.068 0.000 1.006 8 I HN 0.346 nan 8.210 nan 0.000 0.397 9 R N 1.043 121.502 120.500 -0.068 0.000 2.139 9 R HA -0.216 4.124 4.340 0.000 0.000 0.243 9 R C 2.244 178.513 176.300 -0.052 0.000 1.145 9 R CA 1.656 57.726 56.100 -0.050 0.000 0.976 9 R CB -0.797 29.480 30.300 -0.037 0.000 0.866 9 R HN 0.359 nan 8.270 nan 0.000 0.449 10 R N 0.719 121.180 120.500 -0.064 0.000 2.096 10 R HA -0.129 4.211 4.340 0.000 0.000 0.240 10 R C 2.365 178.633 176.300 -0.053 0.000 1.139 10 R CA 1.946 58.013 56.100 -0.055 0.000 0.952 10 R CB -0.462 29.797 30.300 -0.068 0.000 0.854 10 R HN 0.434 nan 8.270 nan 0.000 0.436 11 A N 0.060 122.833 122.820 -0.078 0.000 2.169 11 A HA 0.004 4.324 4.320 0.000 0.000 0.212 11 A C 1.764 179.317 177.584 -0.052 0.000 1.153 11 A CA 0.763 52.760 52.037 -0.068 0.000 0.756 11 A CB -0.117 18.825 19.000 -0.097 0.000 0.813 11 A HN 0.207 nan 8.150 nan 0.000 0.471 12 T N -0.589 113.935 114.554 -0.049 0.000 3.113 12 T HA -0.053 4.297 4.350 0.000 0.000 0.263 12 T C 1.838 176.521 174.700 -0.028 0.000 1.143 12 T CA 1.217 63.294 62.100 -0.037 0.000 1.090 12 T CB -0.183 68.664 68.868 -0.036 0.000 0.922 12 T HN 0.639 nan 8.240 nan 0.000 0.521 13 R N 0.466 120.950 120.500 -0.026 0.000 2.173 13 R HA 0.234 4.574 4.340 0.000 0.000 0.208 13 R C 2.312 178.602 176.300 -0.016 0.000 1.035 13 R CA 0.878 56.967 56.100 -0.019 0.000 1.004 13 R CB -0.135 30.155 30.300 -0.016 0.000 0.917 13 R HN 0.308 nan 8.270 nan 0.000 0.462 14 A N 1.127 123.936 122.820 -0.019 0.000 1.887 14 A HA 0.024 4.344 4.320 0.000 0.000 0.212 14 A C 2.061 179.635 177.584 -0.016 0.000 1.198 14 A CA 0.429 52.457 52.037 -0.015 0.000 0.628 14 A CB -0.179 18.811 19.000 -0.016 0.000 0.847 14 A HN 0.285 nan 8.150 nan 0.000 0.449 15 R N -0.735 119.751 120.500 -0.023 0.000 2.091 15 R HA -0.095 4.245 4.340 0.000 0.000 0.238 15 R C 2.255 178.546 176.300 -0.015 0.000 1.136 15 R CA 1.658 57.745 56.100 -0.021 0.000 0.959 15 R CB -0.264 30.019 30.300 -0.028 0.000 0.856 15 R HN 0.281 nan 8.270 nan 0.000 0.437 16 R N 0.872 121.362 120.500 -0.016 0.000 2.193 16 R HA 0.032 4.372 4.340 0.000 0.000 0.213 16 R C 1.908 178.202 176.300 -0.010 0.000 1.055 16 R CA 1.050 57.143 56.100 -0.013 0.000 0.995 16 R CB 0.008 30.299 30.300 -0.014 0.000 0.893 16 R HN -0.030 nan 8.270 nan 0.000 0.459 17 K N 0.124 120.519 120.400 -0.009 0.000 2.116 17 K HA 0.022 4.342 4.320 0.000 0.000 0.203 17 K C 1.602 178.200 176.600 -0.003 0.000 1.052 17 K CA 0.937 57.221 56.287 -0.006 0.000 0.952 17 K CB -0.037 32.460 32.500 -0.006 0.000 0.729 17 K HN 0.241 nan 8.250 nan 0.000 0.446 18 L N 0.688 121.909 121.223 -0.003 0.000 2.465 18 L HA -0.119 4.221 4.340 0.000 0.000 0.224 18 L C 2.245 179.115 176.870 0.001 0.000 1.145 18 L CA 0.616 55.457 54.840 0.002 0.000 0.834 18 L CB -0.034 42.026 42.059 0.002 0.000 0.944 18 L HN 0.173 nan 8.230 nan 0.000 0.451 19 Q N -0.109 119.689 119.800 -0.003 0.000 2.302 19 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 19 Q C 1.894 177.893 176.000 -0.002 0.000 0.936 19 Q CA 0.767 56.569 55.803 -0.003 0.000 0.886 19 Q CB 0.265 28.999 28.738 -0.006 0.000 0.986 19 Q HN 0.335 nan 8.270 nan 0.000 0.487 20 E N -0.882 119.317 120.200 -0.002 0.000 2.511 20 E HA -0.051 4.299 4.350 0.000 0.000 0.196 20 E C 0.725 177.325 176.600 -0.000 0.000 1.066 20 E CA 0.219 56.617 56.400 -0.002 0.000 0.871 20 E CB 0.298 29.997 29.700 -0.003 0.000 0.863 20 E HN 0.351 nan 8.360 nan 0.000 0.520 21 L N -1.881 119.343 121.223 0.002 0.000 3.087 21 L HA 0.433 4.773 4.340 0.000 0.000 0.169 21 L C 1.275 178.149 176.870 0.006 0.000 1.276 21 L CA 0.297 55.139 54.840 0.004 0.000 0.865 21 L CB 0.307 42.369 42.059 0.005 0.000 1.368 21 L HN 0.221 nan 8.230 nan 0.000 0.548 22 G N -0.994 107.812 108.800 0.009 0.000 2.240 22 G HA2 0.336 4.296 3.960 0.000 0.000 0.199 22 G HA3 0.336 4.296 3.960 0.000 0.000 0.199 22 G C -0.298 174.613 174.900 0.018 0.000 1.342 22 G CA -0.380 44.727 45.100 0.011 0.000 1.145 22 G HN 0.993 nan 8.290 nan 0.000 0.477 23 A N -2.428 120.405 122.820 0.021 0.000 6.082 23 A HA 0.432 4.752 4.320 0.000 0.000 0.269 23 A C 1.022 178.625 177.584 0.032 0.000 2.078 23 A CA 2.602 54.657 52.037 0.030 0.000 0.711 23 A CB -1.999 17.024 19.000 0.039 0.000 1.114 23 A HN 2.995 nan 8.150 nan 0.000 0.371 24 T N -1.856 112.725 114.554 0.045 0.000 2.893 24 T HA 0.750 5.100 4.350 0.000 0.000 0.291 24 T C -0.414 174.321 174.700 0.058 0.000 1.028 24 T CA -0.313 61.814 62.100 0.044 0.000 0.995 24 T CB 1.549 70.445 68.868 0.046 0.000 1.051 24 T HN 0.993 nan 8.240 nan 0.000 0.470 25 R N 1.373 121.897 120.500 0.039 0.000 2.474 25 R HA 0.556 4.896 4.340 0.000 0.000 0.295 25 R C -0.802 175.513 176.300 0.025 0.000 0.980 25 R CA -1.073 55.043 56.100 0.027 0.000 0.934 25 R CB 1.293 31.588 30.300 -0.009 0.000 1.101 25 R HN 0.481 nan 8.270 nan 0.000 0.469 26 L N 4.026 125.260 121.223 0.018 0.000 2.389 26 L HA 0.166 4.506 4.340 0.000 0.000 0.265 26 L C -0.624 176.194 176.870 -0.088 0.000 1.167 26 L CA -0.348 54.513 54.840 0.036 0.000 1.045 26 L CB 0.890 43.094 42.059 0.241 0.000 1.351 26 L HN 0.407 nan 8.230 nan 0.000 0.419 27 V N 4.821 124.720 119.914 -0.026 0.000 2.459 27 V HA -0.080 4.040 4.120 0.000 0.000 0.255 27 V C 0.723 176.860 176.094 0.071 0.000 1.015 27 V CA 0.316 62.613 62.300 -0.004 0.000 1.163 27 V CB 0.188 32.022 31.823 0.020 0.000 1.109 27 V HN 0.472 nan 8.190 nan 0.000 0.473 28 V N 6.754 126.691 119.914 0.038 0.000 2.299 28 V HA 0.199 4.319 4.120 0.000 0.000 0.255 28 V C 0.502 176.759 176.094 0.271 0.000 1.100 28 V CA -0.386 62.007 62.300 0.156 0.000 0.938 28 V CB 0.173 32.088 31.823 0.153 0.000 1.139 28 V HN 0.880 nan 8.190 nan 0.000 0.490 29 H N 7.343 126.546 119.070 0.223 0.000 2.761 29 H HA 0.307 4.863 4.556 0.000 0.000 0.284 29 H C 0.475 175.914 175.328 0.185 0.000 1.105 29 H CA -0.440 55.774 56.048 0.276 0.000 1.352 29 H CB 0.511 30.377 29.762 0.174 0.000 1.423 29 H HN 0.733 nan 8.280 nan 0.000 0.464 30 R N 3.049 123.213 120.500 -0.561 0.000 2.726 30 R HA 0.187 4.527 4.340 0.000 0.000 0.272 30 R C -0.689 175.286 176.300 -0.542 0.000 1.097 30 R CA 0.053 55.757 56.100 -0.661 0.000 1.198 30 R CB 0.814 30.432 30.300 -1.137 0.000 1.114 30 R HN 0.695 nan 8.270 nan 0.000 0.550 31 T N 1.302 115.694 114.554 -0.271 0.000 3.128 31 T HA 0.228 4.578 4.350 0.000 0.000 0.363 31 T C -2.489 172.183 174.700 -0.047 0.000 1.610 31 T CA -1.268 60.776 62.100 -0.093 0.000 1.126 31 T CB 1.594 70.536 68.868 0.124 0.000 1.416 31 T HN 0.437 nan 8.240 nan 0.000 0.480 32 P HA 0.010 nan 4.420 nan 0.000 0.220 32 P C 0.945 178.267 177.300 0.037 0.000 1.144 32 P CA 0.947 64.068 63.100 0.035 0.000 0.800 32 P CB 0.158 31.893 31.700 0.059 0.000 0.772 33 R N -2.956 117.536 120.500 -0.013 0.000 2.509 33 R HA 0.172 4.512 4.340 0.000 0.000 0.297 33 R C -0.053 175.942 176.300 -0.509 0.000 0.951 33 R CA 0.097 56.072 56.100 -0.209 0.000 1.103 33 R CB 0.471 30.760 30.300 -0.017 0.000 1.283 33 R HN 0.237 nan 8.270 nan 0.000 0.534 34 H N -1.603 117.326 119.070 -0.235 0.000 2.984 34 H HA 0.511 5.067 4.556 0.000 0.000 0.277 34 H C -1.344 173.772 175.328 -0.352 0.000 1.502 34 H CA -0.621 55.223 56.048 -0.339 0.000 1.195 34 H CB 1.572 31.111 29.762 -0.372 0.000 1.866 34 H HN -0.180 nan 8.280 nan 0.000 0.594 35 I N 0.972 121.300 120.570 -0.403 0.000 2.743 35 I HA 0.214 4.384 4.170 0.000 0.000 0.292 35 I C -1.369 174.459 176.117 -0.482 0.000 1.343 35 I CA -0.597 60.512 61.300 -0.318 0.000 1.038 35 I CB 1.453 39.343 38.000 -0.184 0.000 1.311 35 I HN 0.589 nan 8.210 nan 0.000 0.426 36 Y N 2.967 123.304 120.300 0.061 0.000 2.693 36 Y HA 0.887 5.437 4.550 0.000 0.000 0.331 36 Y C 0.198 176.149 175.900 0.084 0.000 1.092 36 Y CA -1.068 57.083 58.100 0.085 0.000 1.131 36 Y CB 1.990 40.529 38.460 0.131 0.000 1.318 36 Y HN 0.624 nan 8.280 nan 0.000 0.510 37 A N 1.379 124.355 122.820 0.260 0.000 2.483 37 A HA 0.520 4.840 4.320 0.000 0.000 0.315 37 A C -1.718 175.945 177.584 0.132 0.000 1.027 37 A CA -0.886 51.255 52.037 0.174 0.000 0.996 37 A CB 0.552 19.637 19.000 0.143 0.000 1.288 37 A HN 0.646 nan 8.150 nan 0.000 0.371 38 Q N 0.934 120.797 119.800 0.104 0.000 2.456 38 Q HA 0.813 5.153 4.340 0.000 0.000 0.284 38 Q C -1.363 174.671 176.000 0.058 0.000 1.061 38 Q CA -1.180 54.665 55.803 0.071 0.000 0.799 38 Q CB 2.340 31.108 28.738 0.050 0.000 1.445 38 Q HN 0.559 nan 8.270 nan 0.000 0.411 39 V N 2.209 122.151 119.914 0.047 0.000 2.370 39 V HA 0.462 4.582 4.120 0.000 0.000 0.283 39 V C -0.477 175.634 176.094 0.029 0.000 1.023 39 V CA -0.449 61.877 62.300 0.044 0.000 0.857 39 V CB 1.123 32.974 31.823 0.045 0.000 0.985 39 V HN 0.629 nan 8.190 nan 0.000 0.443 40 I N 4.595 125.180 120.570 0.025 0.000 2.466 40 I HA 0.506 4.676 4.170 0.000 0.000 0.279 40 I C 0.689 176.815 176.117 0.015 0.000 1.033 40 I CA -0.548 60.760 61.300 0.014 0.000 1.123 40 I CB 1.566 39.568 38.000 0.004 0.000 1.237 40 I HN 0.675 nan 8.210 nan 0.000 0.460 41 A N 7.658 130.486 122.820 0.014 0.000 2.555 41 A HA 0.201 4.521 4.320 0.000 0.000 0.233 41 A C -2.160 175.430 177.584 0.009 0.000 1.060 41 A CA -0.635 51.410 52.037 0.014 0.000 0.759 41 A CB -0.617 18.390 19.000 0.012 0.000 0.995 41 A HN 0.484 nan 8.150 nan 0.000 0.506 42 P HA -0.001 nan 4.420 nan 0.000 0.238 42 P C -0.005 177.296 177.300 0.002 0.000 1.434 42 P CA 1.082 64.186 63.100 0.006 0.000 1.292 42 P CB -0.156 31.549 31.700 0.008 0.000 1.804 43 N N 0.857 119.557 118.700 -0.001 0.000 2.035 43 N HA -0.026 4.714 4.740 0.000 0.000 0.290 43 N C 1.168 176.674 175.510 -0.007 0.000 1.221 43 N CA 0.903 53.951 53.050 -0.003 0.000 0.736 43 N CB -0.587 37.899 38.487 -0.002 0.000 1.648 43 N HN 0.295 nan 8.380 nan 0.000 0.648 44 G N 0.468 109.263 108.800 -0.008 0.000 2.320 44 G HA2 -0.392 3.568 3.960 0.000 0.000 0.242 44 G HA3 -0.392 3.568 3.960 0.000 0.000 0.242 44 G C 0.975 175.866 174.900 -0.015 0.000 1.033 44 G CA 1.437 46.529 45.100 -0.013 0.000 0.620 44 G HN 0.809 nan 8.290 nan 0.000 0.517 45 S N 0.558 116.251 115.700 -0.012 0.000 2.331 45 S HA 0.075 4.545 4.470 0.000 0.000 0.208 45 S C 1.059 175.653 174.600 -0.010 0.000 1.032 45 S CA 1.431 59.623 58.200 -0.012 0.000 0.991 45 S CB -0.255 62.939 63.200 -0.010 0.000 0.980 45 S HN 0.659 nan 8.310 nan 0.000 0.433 46 E N 1.526 121.723 120.200 -0.006 0.000 2.351 46 E HA 0.147 4.497 4.350 0.000 0.000 0.266 46 E C -1.235 175.365 176.600 -0.001 0.000 1.031 46 E CA -0.253 56.145 56.400 -0.003 0.000 0.911 46 E CB 0.610 30.310 29.700 0.000 0.000 0.986 46 E HN 0.250 nan 8.360 nan 0.000 0.446 47 V N 8.001 127.915 119.914 -0.001 0.000 2.299 47 V HA 0.022 4.142 4.120 0.000 0.000 0.255 47 V C 1.524 177.623 176.094 0.009 0.000 1.100 47 V CA -0.114 62.188 62.300 0.003 0.000 0.938 47 V CB 0.184 32.006 31.823 -0.001 0.000 1.139 47 V HN 0.857 nan 8.190 nan 0.000 0.490 48 L N 3.739 124.970 121.223 0.013 0.000 1.951 48 L HA -0.128 4.212 4.340 0.000 0.000 0.222 48 L C 0.780 177.661 176.870 0.019 0.000 1.078 48 L CA 1.807 56.657 54.840 0.016 0.000 0.778 48 L CB -0.074 41.997 42.059 0.020 0.000 0.893 48 L HN 0.450 nan 8.230 nan 0.000 0.436 49 V N -2.497 117.432 119.914 0.024 0.000 3.126 49 V HA 0.848 4.968 4.120 0.000 0.000 0.314 49 V C -0.675 175.438 176.094 0.033 0.000 1.138 49 V CA -0.489 61.827 62.300 0.027 0.000 1.034 49 V CB 1.661 33.502 31.823 0.030 0.000 1.075 49 V HN 0.260 nan 8.190 nan 0.000 0.442 50 A N 1.187 124.028 122.820 0.036 0.000 2.547 50 A HA 0.858 5.178 4.320 0.000 0.000 0.300 50 A C -0.895 176.720 177.584 0.051 0.000 1.061 50 A CA 0.167 52.233 52.037 0.047 0.000 0.808 50 A CB 1.058 20.084 19.000 0.043 0.000 1.304 50 A HN 1.992 nan 8.150 nan 0.000 0.393 51 A N 1.601 124.458 122.820 0.061 0.000 2.374 51 A HA 0.959 5.279 4.320 0.000 0.000 0.305 51 A C -0.022 177.602 177.584 0.065 0.000 1.053 51 A CA 0.059 52.127 52.037 0.052 0.000 0.726 51 A CB 1.482 20.502 19.000 0.033 0.000 1.229 51 A HN 1.444 nan 8.150 nan 0.000 0.431 52 S N -0.509 115.223 115.700 0.053 0.000 3.359 52 S HA 0.651 5.121 4.470 0.000 0.000 0.323 52 S C 1.255 175.832 174.600 -0.038 0.000 1.143 52 S CA 0.324 58.536 58.200 0.019 0.000 0.989 52 S CB 1.006 64.283 63.200 0.128 0.000 1.375 52 S HN 1.188 nan 8.310 nan 0.000 0.728 53 T N -1.627 112.862 114.554 -0.109 0.000 3.071 53 T HA 0.121 4.471 4.350 0.000 0.000 0.239 53 T C 1.709 176.416 174.700 0.012 0.000 0.997 53 T CA 0.923 62.985 62.100 -0.064 0.000 1.134 53 T CB -0.676 68.132 68.868 -0.101 0.000 0.928 53 T HN 0.239 nan 8.240 nan 0.000 0.453 54 V N 1.936 121.862 119.914 0.020 0.000 2.794 54 V HA -0.048 4.072 4.120 0.000 0.000 0.260 54 V C 0.856 176.966 176.094 0.027 0.000 1.103 54 V CA 1.288 63.602 62.300 0.023 0.000 1.125 54 V CB -1.024 30.746 31.823 -0.088 0.000 0.702 54 V HN 0.594 nan 8.190 nan 0.000 0.494 55 E N 0.092 120.307 120.200 0.025 0.000 2.438 55 E HA -0.041 4.309 4.350 0.000 0.000 0.261 55 E C 1.041 177.651 176.600 0.016 0.000 1.103 55 E CA -0.153 56.260 56.400 0.021 0.000 0.959 55 E CB 0.281 29.994 29.700 0.021 0.000 0.958 55 E HN 0.098 nan 8.360 nan 0.000 0.447 56 K N 1.446 121.853 120.400 0.013 0.000 2.228 56 K HA -0.037 4.283 4.320 0.000 0.000 0.202 56 K C 1.149 177.753 176.600 0.006 0.000 1.051 56 K CA 0.748 57.041 56.287 0.010 0.000 0.960 56 K CB -0.022 32.483 32.500 0.009 0.000 0.743 56 K HN 0.532 nan 8.250 nan 0.000 0.458 57 A N 0.665 123.488 122.820 0.006 0.000 2.281 57 A HA 0.118 4.438 4.320 0.000 0.000 0.231 57 A C 0.931 178.514 177.584 -0.001 0.000 1.317 57 A CA 0.375 52.414 52.037 0.003 0.000 0.959 57 A CB -0.358 18.644 19.000 0.004 0.000 0.900 57 A HN 0.251 nan 8.150 nan 0.000 0.497 58 I N -3.178 117.390 120.570 -0.003 0.000 5.183 58 I HA 0.119 4.289 4.170 0.000 0.000 0.343 58 I C 2.134 178.243 176.117 -0.013 0.000 1.230 58 I CA 0.774 62.067 61.300 -0.011 0.000 1.473 58 I CB -0.341 37.648 38.000 -0.018 0.000 1.569 58 I HN 0.095 nan 8.210 nan 0.000 0.544 59 A N 0.766 123.582 122.820 -0.006 0.000 1.978 59 A HA -0.184 4.136 4.320 0.000 0.000 0.220 59 A C 2.127 179.708 177.584 -0.006 0.000 1.170 59 A CA 1.739 53.772 52.037 -0.005 0.000 0.636 59 A CB -0.372 18.631 19.000 0.006 0.000 0.810 59 A HN 0.381 nan 8.150 nan 0.000 0.448 60 E N -0.361 119.837 120.200 -0.004 0.000 2.013 60 E HA -0.224 4.126 4.350 0.000 0.000 0.202 60 E C 1.446 178.043 176.600 -0.005 0.000 1.018 60 E CA 1.399 57.797 56.400 -0.003 0.000 0.834 60 E CB -0.274 29.424 29.700 -0.002 0.000 0.770 60 E HN 0.772 nan 8.360 nan 0.000 0.459 61 Q N 0.570 120.365 119.800 -0.008 0.000 2.579 61 Q HA 0.138 4.478 4.340 0.000 0.000 0.344 61 Q C -0.896 175.096 176.000 -0.013 0.000 0.997 61 Q CA -0.185 55.612 55.803 -0.009 0.000 0.991 61 Q CB 0.091 28.823 28.738 -0.009 0.000 1.279 61 Q HN -0.017 nan 8.270 nan 0.000 0.420 62 L N 1.349 122.563 121.223 -0.015 0.000 2.372 62 L HA 0.327 4.667 4.340 0.000 0.000 0.273 62 L C 0.209 177.072 176.870 -0.012 0.000 0.989 62 L CA -0.025 54.801 54.840 -0.023 0.000 0.841 62 L CB 1.564 43.599 42.059 -0.041 0.000 1.225 62 L HN 0.179 nan 8.230 nan 0.000 0.414 63 K N 4.640 125.044 120.400 0.006 0.000 2.098 63 K HA -0.025 4.295 4.320 0.000 0.000 0.203 63 K C -0.867 175.793 176.600 0.101 0.000 1.051 63 K CA 0.905 57.214 56.287 0.037 0.000 0.957 63 K CB 0.294 32.814 32.500 0.033 0.000 0.738 63 K HN 0.564 nan 8.250 nan 0.000 0.447 64 Y N 0.545 120.791 120.300 -0.089 0.000 2.298 64 Y HA 0.109 4.659 4.550 0.000 0.000 0.322 64 Y C 0.099 175.900 175.900 -0.164 0.000 1.138 64 Y CA -0.643 57.382 58.100 -0.125 0.000 1.127 64 Y CB 1.253 39.651 38.460 -0.103 0.000 1.178 64 Y HN 0.061 nan 8.280 nan 0.000 0.428 65 T N 0.555 114.749 114.554 -0.601 0.000 3.219 65 T HA 0.136 4.486 4.350 0.000 0.000 0.264 65 T C 0.785 175.197 174.700 -0.481 0.000 1.178 65 T CA 0.810 62.593 62.100 -0.528 0.000 1.057 65 T CB -0.384 68.054 68.868 -0.717 0.000 0.919 65 T HN 0.834 nan 8.240 nan 0.000 0.545 66 G N 0.674 109.207 108.800 -0.444 0.000 3.712 66 G HA2 0.540 4.500 3.960 0.000 0.000 0.327 66 G HA3 0.540 4.500 3.960 0.000 0.000 0.327 66 G C -1.027 173.923 174.900 0.085 0.000 1.566 66 G CA -0.671 44.327 45.100 -0.170 0.000 0.953 66 G HN 0.316 nan 8.290 nan 0.000 0.488 67 N N 0.612 119.320 118.700 0.013 0.000 3.046 67 N HA 0.195 4.935 4.740 0.000 0.000 0.243 67 N C 1.053 176.553 175.510 -0.017 0.000 1.452 67 N CA -0.735 52.334 53.050 0.031 0.000 0.882 67 N CB 1.593 40.120 38.487 0.066 0.000 1.425 67 N HN 0.065 nan 8.380 nan 0.000 0.517 68 K N 0.485 120.872 120.400 -0.021 0.000 2.097 68 K HA -0.249 4.071 4.320 0.000 0.000 0.214 68 K C 0.452 177.028 176.600 -0.040 0.000 1.052 68 K CA 2.659 58.924 56.287 -0.036 0.000 0.932 68 K CB -0.325 32.154 32.500 -0.035 0.000 0.716 68 K HN 0.587 nan 8.250 nan 0.000 0.455 69 D N -0.242 120.139 120.400 -0.031 0.000 2.081 69 D HA -0.108 4.532 4.640 0.000 0.000 0.194 69 D C 1.918 178.191 176.300 -0.045 0.000 0.986 69 D CA 1.824 55.804 54.000 -0.034 0.000 0.837 69 D CB -0.898 39.887 40.800 -0.026 0.000 0.985 69 D HN 0.345 nan 8.370 nan 0.000 0.448 70 A N 1.227 124.016 122.820 -0.051 0.000 1.882 70 A HA -0.221 4.099 4.320 0.000 0.000 0.220 70 A C 1.854 179.394 177.584 -0.073 0.000 1.253 70 A CA 2.575 54.566 52.037 -0.076 0.000 0.664 70 A CB -1.198 17.736 19.000 -0.110 0.000 0.838 70 A HN 0.292 nan 8.150 nan 0.000 0.460 71 A N -1.918 120.860 122.820 -0.069 0.000 2.958 71 A HA 0.552 4.872 4.320 0.000 0.000 0.247 71 A C 0.922 178.471 177.584 -0.059 0.000 1.679 71 A CA 1.145 53.146 52.037 -0.060 0.000 1.345 71 A CB -1.138 17.825 19.000 -0.061 0.000 1.013 71 A HN 1.754 nan 8.150 nan 0.000 0.641 72 A N -1.288 121.497 122.820 -0.057 0.000 1.790 72 A HA 0.418 4.738 4.320 0.000 0.000 0.174 72 A C 1.803 179.355 177.584 -0.052 0.000 2.050 72 A CA 0.967 52.967 52.037 -0.062 0.000 1.622 72 A CB -1.174 17.789 19.000 -0.061 0.000 1.619 72 A HN 1.342 nan 8.150 nan 0.000 0.280 73 A N 0.413 123.205 122.820 -0.046 0.000 1.902 73 A HA 0.108 4.428 4.320 0.000 0.000 0.217 73 A C 1.958 179.521 177.584 -0.035 0.000 1.181 73 A CA 2.125 54.138 52.037 -0.039 0.000 0.623 73 A CB -0.978 17.999 19.000 -0.038 0.000 0.818 73 A HN 0.909 nan 8.150 nan 0.000 0.443 74 V N 0.134 120.025 119.914 -0.038 0.000 2.568 74 V HA -0.217 3.903 4.120 0.000 0.000 0.253 74 V C 2.650 178.732 176.094 -0.020 0.000 1.072 74 V CA 1.779 64.065 62.300 -0.024 0.000 1.084 74 V CB -1.495 30.315 31.823 -0.021 0.000 0.676 74 V HN 0.623 nan 8.190 nan 0.000 0.469 75 G N 0.113 108.889 108.800 -0.040 0.000 2.394 75 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 75 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 75 G C 1.556 176.427 174.900 -0.048 0.000 1.165 75 G CA 0.917 45.981 45.100 -0.061 0.000 0.784 75 G HN 0.494 nan 8.290 nan 0.000 0.535 76 K N 1.268 121.646 120.400 -0.038 0.000 2.147 76 K HA 0.127 4.447 4.320 0.000 0.000 0.205 76 K C 2.485 179.076 176.600 -0.016 0.000 1.049 76 K CA 1.595 57.867 56.287 -0.026 0.000 0.936 76 K CB -0.543 31.944 32.500 -0.023 0.000 0.722 76 K HN 0.200 nan 8.250 nan 0.000 0.446 77 A N -0.046 122.766 122.820 -0.013 0.000 1.831 77 A HA -0.030 4.290 4.320 0.000 0.000 0.213 77 A C 2.270 179.856 177.584 0.004 0.000 1.223 77 A CA 1.556 53.591 52.037 -0.003 0.000 0.604 77 A CB -0.919 18.081 19.000 0.000 0.000 0.878 77 A HN 0.066 nan 8.150 nan 0.000 0.450 78 V N 0.469 120.388 119.914 0.008 0.000 2.380 78 V HA -0.299 3.821 4.120 0.000 0.000 0.251 78 V C 3.000 179.099 176.094 0.010 0.000 1.063 78 V CA 2.055 64.366 62.300 0.018 0.000 1.055 78 V CB -1.486 30.357 31.823 0.032 0.000 0.657 78 V HN 0.623 nan 8.190 nan 0.000 0.455 79 A N -0.347 122.468 122.820 -0.008 0.000 1.877 79 A HA -0.203 4.117 4.320 0.000 0.000 0.216 79 A C 2.263 179.850 177.584 0.004 0.000 1.186 79 A CA 1.742 53.773 52.037 -0.009 0.000 0.620 79 A CB -0.400 18.585 19.000 -0.025 0.000 0.822 79 A HN 0.554 nan 8.150 nan 0.000 0.443 80 E N -0.077 120.125 120.200 0.003 0.000 2.028 80 E HA -0.171 4.179 4.350 0.000 0.000 0.191 80 E C 2.306 178.913 176.600 0.012 0.000 0.988 80 E CA 1.149 57.553 56.400 0.007 0.000 0.799 80 E CB -0.378 29.324 29.700 0.004 0.000 0.755 80 E HN 0.608 nan 8.360 nan 0.000 0.447 81 R N 0.861 121.369 120.500 0.013 0.000 2.083 81 R HA -0.096 4.244 4.340 0.000 0.000 0.237 81 R C 2.413 178.725 176.300 0.021 0.000 1.137 81 R CA 1.367 57.477 56.100 0.017 0.000 0.951 81 R CB -0.522 29.790 30.300 0.019 0.000 0.851 81 R HN 0.105 nan 8.270 nan 0.000 0.434 82 A N 1.166 124.000 122.820 0.025 0.000 2.019 82 A HA -0.135 4.185 4.320 0.000 0.000 0.219 82 A C 2.057 179.659 177.584 0.029 0.000 1.164 82 A CA 1.031 53.087 52.037 0.031 0.000 0.644 82 A CB -0.280 18.744 19.000 0.039 0.000 0.805 82 A HN 0.229 nan 8.150 nan 0.000 0.449 83 L N -0.783 120.454 121.223 0.024 0.000 2.270 83 L HA 0.027 4.367 4.340 0.000 0.000 0.210 83 L C 2.107 178.988 176.870 0.018 0.000 1.104 83 L CA 1.559 56.413 54.840 0.022 0.000 0.804 83 L CB -0.368 41.702 42.059 0.018 0.000 0.937 83 L HN 0.411 nan 8.230 nan 0.000 0.450 84 E N 0.226 120.436 120.200 0.017 0.000 2.012 84 E HA -0.226 4.124 4.350 0.000 0.000 0.197 84 E C 1.779 178.387 176.600 0.015 0.000 1.007 84 E CA 1.270 57.679 56.400 0.014 0.000 0.816 84 E CB 0.053 29.761 29.700 0.013 0.000 0.762 84 E HN 0.312 nan 8.360 nan 0.000 0.451 85 K N -0.951 119.459 120.400 0.016 0.000 2.432 85 K HA -0.019 4.301 4.320 0.000 0.000 0.196 85 K C 1.240 177.850 176.600 0.017 0.000 1.038 85 K CA 0.827 57.124 56.287 0.016 0.000 0.986 85 K CB 0.337 32.847 32.500 0.016 0.000 0.782 85 K HN 0.424 nan 8.250 nan 0.000 0.485 86 G N 1.289 110.101 108.800 0.019 0.000 2.176 86 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 86 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 86 G C 0.225 175.140 174.900 0.025 0.000 0.986 86 G CA -0.228 44.884 45.100 0.021 0.000 0.643 86 G HN 0.184 nan 8.290 nan 0.000 0.522 87 I N 2.324 122.910 120.570 0.028 0.000 2.532 87 I HA 0.153 4.323 4.170 0.000 0.000 0.302 87 I C 1.036 177.179 176.117 0.042 0.000 1.176 87 I CA 0.646 61.965 61.300 0.033 0.000 1.975 87 I CB -1.226 36.794 38.000 0.033 0.000 1.536 87 I HN 0.498 nan 8.210 nan 0.000 0.919 88 K N 3.970 124.395 120.400 0.042 0.000 2.164 88 K HA 0.467 4.787 4.320 0.000 0.000 0.258 88 K C -0.293 176.342 176.600 0.058 0.000 0.951 88 K CA -0.722 55.596 56.287 0.052 0.000 0.844 88 K CB 2.372 34.899 32.500 0.045 0.000 1.099 88 K HN 0.302 nan 8.250 nan 0.000 0.435 89 D N 1.078 121.525 120.400 0.079 0.000 5.686 89 D HA -0.144 4.496 4.640 0.000 0.000 0.230 89 D C -0.841 175.510 176.300 0.084 0.000 1.687 89 D CA 0.789 54.838 54.000 0.082 0.000 1.416 89 D CB -0.310 40.522 40.800 0.053 0.000 0.574 89 D HN 0.612 nan 8.370 nan 0.000 0.304 90 V N 0.377 120.359 119.914 0.115 0.000 3.784 90 V HA 0.807 4.927 4.120 0.000 0.000 0.316 90 V C -0.287 175.890 176.094 0.137 0.000 1.660 90 V CA -0.112 62.253 62.300 0.110 0.000 0.907 90 V CB 1.382 33.273 31.823 0.112 0.000 1.022 90 V HN 0.601 nan 8.190 nan 0.000 0.480 91 S N 0.069 115.865 115.700 0.159 0.000 2.548 91 S HA 0.775 5.245 4.470 0.000 0.000 0.286 91 S C -1.492 173.279 174.600 0.285 0.000 1.098 91 S CA -0.128 58.184 58.200 0.187 0.000 0.930 91 S CB 1.925 65.186 63.200 0.101 0.000 1.070 91 S HN 0.786 nan 8.310 nan 0.000 0.480 92 F N 3.428 123.492 119.950 0.189 0.000 2.371 92 F HA 0.312 4.839 4.527 0.000 0.000 0.363 92 F C 0.012 175.899 175.800 0.146 0.000 1.122 92 F CA -1.039 57.090 58.000 0.216 0.000 1.129 92 F CB 0.462 39.696 39.000 0.389 0.000 1.173 92 F HN 0.489 nan 8.300 nan 0.000 0.489 93 D N 6.597 126.788 120.400 -0.348 0.000 2.411 93 D HA 0.078 4.718 4.640 0.000 0.000 0.225 93 D C 1.298 177.311 176.300 -0.478 0.000 1.156 93 D CA -0.282 53.547 54.000 -0.286 0.000 0.874 93 D CB 0.692 41.402 40.800 -0.151 0.000 1.034 93 D HN 0.805 nan 8.370 nan 0.000 0.502 94 R N 1.599 121.927 120.500 -0.287 0.000 2.237 94 R HA -0.054 4.286 4.340 0.000 0.000 0.219 94 R C 0.453 176.775 176.300 0.037 0.000 1.080 94 R CA 0.465 56.508 56.100 -0.095 0.000 0.995 94 R CB -0.248 30.180 30.300 0.213 0.000 0.875 94 R HN 0.258 nan 8.270 nan 0.000 0.462 95 S N -0.379 115.300 115.700 -0.036 0.000 3.867 95 S HA -0.090 4.380 4.470 0.000 0.000 0.334 95 S C 0.974 175.429 174.600 -0.241 0.000 1.069 95 S CA 0.676 58.841 58.200 -0.058 0.000 0.977 95 S CB -1.811 61.436 63.200 0.078 0.000 0.889 95 S HN 1.026 nan 8.310 nan 0.000 0.484 96 G N -0.091 108.608 108.800 -0.168 0.000 2.550 96 G HA2 -0.360 3.600 3.960 0.000 0.000 0.233 96 G HA3 -0.360 3.600 3.960 0.000 0.000 0.233 96 G C 0.099 174.896 174.900 -0.172 0.000 1.170 96 G CA 0.307 45.269 45.100 -0.229 0.000 0.693 96 G HN 0.785 nan 8.290 nan 0.000 0.512 97 F N 2.152 122.129 119.950 0.045 0.000 2.595 97 F HA 0.492 5.019 4.527 0.000 0.000 0.359 97 F C 1.100 176.960 175.800 0.100 0.000 1.147 97 F CA 0.177 58.211 58.000 0.057 0.000 1.341 97 F CB 0.379 39.409 39.000 0.050 0.000 1.104 97 F HN 0.305 nan 8.300 nan 0.000 0.603 98 Q N 1.301 121.277 119.800 0.294 0.000 2.361 98 Q HA -0.037 4.303 4.340 0.000 0.000 0.276 98 Q C -0.762 175.433 176.000 0.326 0.000 1.022 98 Q CA 0.173 56.127 55.803 0.251 0.000 0.898 98 Q CB 0.154 28.994 28.738 0.170 0.000 1.246 98 Q HN 0.575 nan 8.270 nan 0.000 0.410 99 Y N 4.914 125.349 120.300 0.224 0.000 2.851 99 Y HA 0.037 4.587 4.550 0.000 0.000 0.369 99 Y C 0.274 176.308 175.900 0.223 0.000 1.226 99 Y CA 0.505 58.748 58.100 0.239 0.000 1.949 99 Y CB -0.170 38.427 38.460 0.229 0.000 2.059 99 Y HN 0.802 nan 8.280 nan 0.000 0.420 100 H N -0.292 118.762 119.070 -0.027 0.000 3.207 100 H HA 0.311 4.867 4.556 0.000 0.000 0.237 100 H C 0.756 176.039 175.328 -0.074 0.000 0.959 100 H CA 0.982 57.014 56.048 -0.026 0.000 1.091 100 H CB 0.550 30.340 29.762 0.046 0.000 1.447 100 H HN 0.602 nan 8.280 nan 0.000 0.477 101 G N 0.660 109.458 108.800 -0.003 0.000 3.267 101 G HA2 0.157 4.117 3.960 0.000 0.000 0.200 101 G HA3 0.157 4.117 3.960 0.000 0.000 0.200 101 G C 0.934 175.779 174.900 -0.091 0.000 1.603 101 G CA -0.382 44.681 45.100 -0.061 0.000 0.753 101 G HN 0.123 nan 8.290 nan 0.000 0.755 102 R N -0.347 120.124 120.500 -0.048 0.000 2.185 102 R HA -0.108 4.232 4.340 0.000 0.000 0.247 102 R C 2.413 178.678 176.300 -0.058 0.000 1.159 102 R CA 1.334 57.397 56.100 -0.062 0.000 0.988 102 R CB -0.417 29.845 30.300 -0.064 0.000 0.871 102 R HN 0.242 nan 8.270 nan 0.000 0.458 103 V N 0.169 120.063 119.914 -0.034 0.000 2.407 103 V HA -0.198 3.922 4.120 0.000 0.000 0.245 103 V C 2.283 178.275 176.094 -0.171 0.000 1.041 103 V CA 1.504 63.827 62.300 0.037 0.000 1.040 103 V CB -0.473 31.466 31.823 0.192 0.000 0.671 103 V HN 0.323 nan 8.190 nan 0.000 0.455 104 Q N -0.128 119.430 119.800 -0.404 0.000 2.364 104 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 104 Q C 1.978 177.766 176.000 -0.353 0.000 0.977 104 Q CA 1.475 56.852 55.803 -0.711 0.000 0.885 104 Q CB -0.042 28.324 28.738 -0.620 0.000 0.941 104 Q HN 0.683 nan 8.270 nan 0.000 0.464 105 A N -0.055 122.630 122.820 -0.225 0.000 1.909 105 A HA -0.009 4.311 4.320 0.000 0.000 0.209 105 A C 1.741 179.234 177.584 -0.152 0.000 1.247 105 A CA 0.290 52.234 52.037 -0.154 0.000 0.660 105 A CB -0.478 18.453 19.000 -0.116 0.000 0.910 105 A HN 0.407 nan 8.150 nan 0.000 0.465 106 L N 0.297 121.442 121.223 -0.130 0.000 2.127 106 L HA -0.084 4.256 4.340 0.000 0.000 0.211 106 L C 2.450 179.167 176.870 -0.255 0.000 1.089 106 L CA 1.866 56.635 54.840 -0.118 0.000 0.757 106 L CB -0.760 41.288 42.059 -0.020 0.000 0.899 106 L HN 0.397 nan 8.230 nan 0.000 0.434 107 A N 0.528 123.107 122.820 -0.401 0.000 1.821 107 A HA -0.250 4.070 4.320 0.000 0.000 0.215 107 A C 1.853 178.967 177.584 -0.783 0.000 1.216 107 A CA 1.679 53.179 52.037 -0.895 0.000 0.615 107 A CB -1.361 17.205 19.000 -0.724 0.000 0.862 107 A HN 0.623 nan 8.150 nan 0.000 0.450 108 D N 0.652 120.867 120.400 -0.309 0.000 2.271 108 D HA 0.034 4.674 4.640 0.000 0.000 0.207 108 D C 1.150 177.376 176.300 -0.122 0.000 0.983 108 D CA 1.027 54.990 54.000 -0.061 0.000 0.878 108 D CB -0.565 40.284 40.800 0.083 0.000 0.920 108 D HN 0.402 nan 8.370 nan 0.000 0.479 109 A N -0.409 122.304 122.820 -0.177 0.000 2.305 109 A HA 0.548 4.868 4.320 0.000 0.000 0.236 109 A C 1.279 178.771 177.584 -0.153 0.000 1.392 109 A CA 0.450 52.410 52.037 -0.130 0.000 1.205 109 A CB -0.769 18.164 19.000 -0.113 0.000 0.881 109 A HN 0.429 nan 8.150 nan 0.000 0.558 110 A N -1.241 121.466 122.820 -0.189 0.000 2.653 110 A HA 0.336 4.656 4.320 0.000 0.000 0.231 110 A C 1.289 178.825 177.584 -0.081 0.000 1.146 110 A CA 0.319 52.253 52.037 -0.172 0.000 1.024 110 A CB 0.137 18.963 19.000 -0.291 0.000 1.202 110 A HN 0.414 nan 8.150 nan 0.000 0.543 111 R N 0.394 120.893 120.500 -0.001 0.000 2.276 111 R HA 0.082 4.422 4.340 0.000 0.000 0.195 111 R C 1.724 178.067 176.300 0.072 0.000 0.908 111 R CA 1.064 57.240 56.100 0.126 0.000 1.083 111 R CB 0.170 30.657 30.300 0.313 0.000 1.182 111 R HN 0.614 nan 8.270 nan 0.000 0.608 112 E N 0.314 120.539 120.200 0.042 0.000 2.001 112 E HA -0.100 4.250 4.350 0.000 0.000 0.193 112 E C 1.043 177.652 176.600 0.016 0.000 0.994 112 E CA 1.290 57.705 56.400 0.026 0.000 0.815 112 E CB -0.216 29.491 29.700 0.013 0.000 0.770 112 E HN 0.202 nan 8.360 nan 0.000 0.453 113 A N 1.176 123.998 122.820 0.004 0.000 2.507 113 A HA 0.483 4.803 4.320 0.000 0.000 0.270 113 A C 0.450 178.035 177.584 0.002 0.000 1.318 113 A CA 0.162 52.200 52.037 0.001 0.000 0.924 113 A CB 0.149 19.145 19.000 -0.006 0.000 1.061 113 A HN 0.338 nan 8.150 nan 0.000 0.516 114 G N -0.789 108.016 108.800 0.008 0.000 2.975 114 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 114 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 114 G C -0.051 174.870 174.900 0.036 0.000 1.334 114 G CA -0.567 44.539 45.100 0.011 0.000 0.843 114 G HN 0.326 nan 8.290 nan 0.000 0.548 115 L N -1.787 119.463 121.223 0.045 0.000 2.425 115 L HA 0.492 4.832 4.340 0.000 0.000 0.225 115 L C -0.333 176.605 176.870 0.113 0.000 1.222 115 L CA -0.174 54.708 54.840 0.069 0.000 0.832 115 L CB -0.615 41.487 42.059 0.071 0.000 1.238 115 L HN 0.289 nan 8.230 nan 0.000 0.533 116 Q N 0.883 120.751 119.800 0.113 0.000 2.456 116 Q HA 0.421 4.761 4.340 0.000 0.000 0.234 116 Q C -0.421 175.678 176.000 0.166 0.000 1.061 116 Q CA 0.028 55.904 55.803 0.122 0.000 0.896 116 Q CB 0.360 29.134 28.738 0.059 0.000 1.233 116 Q HN 0.500 nan 8.270 nan 0.000 0.506 117 F N 0.000 119.955 119.950 0.008 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.012 58.000 0.020 0.000 1.383 117 F CB 0.000 39.011 39.000 0.017 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574