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 3i20_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 0.000 176.307 176.300 0.012 0.000 2.045 2 D CA 0.000 54.003 54.000 0.005 0.000 0.868 2 D CB 0.000 40.800 40.800 0.001 0.000 0.688 3 K N -0.715 119.692 120.400 0.011 0.000 1.984 3 K HA -0.072 4.248 4.320 0.000 0.000 0.160 3 K C 1.453 178.064 176.600 0.019 0.000 2.589 3 K CA 0.398 56.698 56.287 0.022 0.000 1.234 3 K CB -0.095 32.426 32.500 0.035 0.000 2.858 3 K HN 0.039 nan 8.250 nan 0.000 0.360 4 K N 2.197 122.608 120.400 0.019 0.000 2.062 4 K HA 0.176 4.496 4.320 0.000 0.000 0.205 4 K C 1.843 178.430 176.600 -0.021 0.000 1.051 4 K CA 2.399 58.692 56.287 0.011 0.000 0.941 4 K CB -0.206 32.304 32.500 0.018 0.000 0.719 4 K HN 0.342 nan 8.250 nan 0.000 0.440 5 S N 0.813 116.502 115.700 -0.018 0.000 2.343 5 S HA -0.132 4.338 4.470 0.000 0.000 0.219 5 S C 2.082 176.661 174.600 -0.036 0.000 1.033 5 S CA 1.151 59.334 58.200 -0.028 0.000 1.014 5 S CB -0.864 62.325 63.200 -0.019 0.000 0.915 5 S HN 0.512 nan 8.310 nan 0.000 0.435 6 A N 2.368 125.172 122.820 -0.027 0.000 1.870 6 A HA -0.304 4.016 4.320 0.000 0.000 0.219 6 A C 2.110 179.661 177.584 -0.055 0.000 1.224 6 A CA 2.382 54.401 52.037 -0.030 0.000 0.650 6 A CB -0.951 18.039 19.000 -0.016 0.000 0.836 6 A HN 0.470 nan 8.150 nan 0.000 0.454 7 R N -0.315 120.141 120.500 -0.073 0.000 2.113 7 R HA -0.176 4.164 4.340 0.000 0.000 0.244 7 R C 2.056 178.262 176.300 -0.156 0.000 1.142 7 R CA 2.139 58.151 56.100 -0.147 0.000 0.953 7 R CB -0.475 29.693 30.300 -0.219 0.000 0.860 7 R HN 0.637 nan 8.270 nan 0.000 0.438 8 I N 0.809 121.308 120.570 -0.119 0.000 2.179 8 I HA -0.281 3.889 4.170 0.000 0.000 0.242 8 I C 2.438 178.503 176.117 -0.087 0.000 1.088 8 I CA 1.720 62.954 61.300 -0.110 0.000 1.357 8 I CB -0.481 37.468 38.000 -0.085 0.000 1.051 8 I HN 0.293 nan 8.210 nan 0.000 0.409 9 R N 1.225 121.686 120.500 -0.066 0.000 2.237 9 R HA -0.096 4.244 4.340 0.000 0.000 0.219 9 R C 2.141 178.411 176.300 -0.050 0.000 1.080 9 R CA 1.001 57.071 56.100 -0.050 0.000 0.995 9 R CB -0.626 29.651 30.300 -0.037 0.000 0.875 9 R HN 0.222 nan 8.270 nan 0.000 0.462 10 R N 0.006 120.468 120.500 -0.063 0.000 2.148 10 R HA 0.110 4.450 4.340 0.000 0.000 0.223 10 R C 1.167 177.430 176.300 -0.061 0.000 1.088 10 R CA 1.213 57.280 56.100 -0.056 0.000 0.985 10 R CB 0.008 30.268 30.300 -0.066 0.000 0.880 10 R HN 0.412 nan 8.270 nan 0.000 0.451 11 A N -1.016 121.753 122.820 -0.085 0.000 2.390 11 A HA 0.127 4.447 4.320 0.000 0.000 0.232 11 A C 1.467 179.012 177.584 -0.064 0.000 1.233 11 A CA -0.014 51.974 52.037 -0.081 0.000 0.907 11 A CB 0.292 19.217 19.000 -0.124 0.000 0.967 11 A HN 0.156 nan 8.150 nan 0.000 0.512 12 T N -0.320 114.201 114.554 -0.056 0.000 2.737 12 T HA -0.115 4.235 4.350 0.000 0.000 0.265 12 T C 2.102 176.781 174.700 -0.035 0.000 1.038 12 T CA 1.452 63.524 62.100 -0.047 0.000 1.144 12 T CB -0.196 68.647 68.868 -0.042 0.000 0.866 12 T HN 0.550 nan 8.240 nan 0.000 0.434 13 R N 0.902 121.385 120.500 -0.028 0.000 2.083 13 R HA -0.095 4.245 4.340 0.000 0.000 0.237 13 R C 2.586 178.874 176.300 -0.019 0.000 1.137 13 R CA 1.590 57.678 56.100 -0.020 0.000 0.951 13 R CB -0.500 29.792 30.300 -0.015 0.000 0.851 13 R HN 0.369 nan 8.270 nan 0.000 0.434 14 A N 1.133 123.941 122.820 -0.020 0.000 1.902 14 A HA -0.147 4.173 4.320 0.000 0.000 0.217 14 A C 2.171 179.741 177.584 -0.025 0.000 1.181 14 A CA 1.232 53.260 52.037 -0.016 0.000 0.623 14 A CB -0.455 18.537 19.000 -0.012 0.000 0.818 14 A HN 0.307 nan 8.150 nan 0.000 0.443 15 R N -1.213 119.265 120.500 -0.036 0.000 2.092 15 R HA -0.083 4.257 4.340 0.000 0.000 0.231 15 R C 2.394 178.674 176.300 -0.033 0.000 1.119 15 R CA 1.370 57.444 56.100 -0.042 0.000 0.970 15 R CB -0.294 29.975 30.300 -0.052 0.000 0.864 15 R HN 0.367 nan 8.270 nan 0.000 0.440 16 R N 1.288 121.771 120.500 -0.028 0.000 2.070 16 R HA -0.038 4.302 4.340 0.000 0.000 0.227 16 R C 2.049 178.339 176.300 -0.018 0.000 1.147 16 R CA 1.392 57.479 56.100 -0.023 0.000 0.924 16 R CB -0.520 29.768 30.300 -0.020 0.000 0.827 16 R HN -0.129 nan 8.270 nan 0.000 0.431 17 K N 0.328 120.720 120.400 -0.014 0.000 2.293 17 K HA -0.170 4.150 4.320 0.000 0.000 0.204 17 K C 1.781 178.376 176.600 -0.008 0.000 1.045 17 K CA 0.982 57.263 56.287 -0.009 0.000 0.933 17 K CB -0.282 32.215 32.500 -0.006 0.000 0.736 17 K HN 0.105 nan 8.250 nan 0.000 0.463 18 L N 0.700 121.915 121.223 -0.013 0.000 2.162 18 L HA -0.088 4.252 4.340 0.000 0.000 0.205 18 L C 2.591 179.451 176.870 -0.016 0.000 1.086 18 L CA 1.371 56.202 54.840 -0.014 0.000 0.778 18 L CB -0.344 41.701 42.059 -0.024 0.000 0.928 18 L HN 0.197 nan 8.230 nan 0.000 0.446 19 Q N -0.509 119.279 119.800 -0.019 0.000 2.016 19 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 19 Q C 2.131 178.124 176.000 -0.013 0.000 0.978 19 Q CA 1.954 57.746 55.803 -0.018 0.000 0.833 19 Q CB -0.171 28.554 28.738 -0.021 0.000 0.895 19 Q HN 0.529 nan 8.270 nan 0.000 0.427 20 E N 0.087 120.280 120.200 -0.011 0.000 2.130 20 E HA -0.195 4.155 4.350 0.000 0.000 0.196 20 E C 1.913 178.509 176.600 -0.005 0.000 0.998 20 E CA 1.090 57.486 56.400 -0.008 0.000 0.806 20 E CB -0.100 29.596 29.700 -0.007 0.000 0.738 20 E HN 0.428 nan 8.360 nan 0.000 0.459 21 L N -0.091 121.129 121.223 -0.005 0.000 2.465 21 L HA 0.024 4.364 4.340 0.000 0.000 0.224 21 L C 0.740 177.609 176.870 -0.001 0.000 1.145 21 L CA 0.291 55.130 54.840 -0.001 0.000 0.834 21 L CB -0.335 41.725 42.059 0.002 0.000 0.944 21 L HN 0.296 nan 8.230 nan 0.000 0.451 22 G N 0.991 109.788 108.800 -0.004 0.000 2.292 22 G HA2 -0.035 3.925 3.960 0.000 0.000 0.221 22 G HA3 -0.035 3.925 3.960 0.000 0.000 0.221 22 G C -0.232 174.667 174.900 -0.002 0.000 0.657 22 G CA 0.250 45.348 45.100 -0.004 0.000 1.036 22 G HN 0.611 nan 8.290 nan 0.000 0.309 23 A N 2.248 125.065 122.820 -0.005 0.000 2.540 23 A HA 0.955 5.275 4.320 0.000 0.000 0.297 23 A C 0.214 177.792 177.584 -0.010 0.000 1.056 23 A CA 0.270 52.306 52.037 -0.002 0.000 0.700 23 A CB 0.983 19.985 19.000 0.003 0.000 1.280 23 A HN 2.230 nan 8.150 nan 0.000 0.398 24 T N 0.487 115.037 114.554 -0.006 0.000 2.793 24 T HA 0.429 4.779 4.350 0.000 0.000 0.289 24 T C 0.224 174.907 174.700 -0.028 0.000 0.956 24 T CA -0.137 61.955 62.100 -0.013 0.000 1.177 24 T CB -0.243 68.624 68.868 -0.002 0.000 0.897 24 T HN 0.959 nan 8.240 nan 0.000 0.533 25 R N 2.896 123.367 120.500 -0.048 0.000 2.637 25 R HA 0.635 4.975 4.340 0.000 0.000 0.291 25 R C -1.048 175.182 176.300 -0.116 0.000 0.963 25 R CA -1.260 54.790 56.100 -0.083 0.000 0.901 25 R CB 1.032 31.279 30.300 -0.088 0.000 1.160 25 R HN 0.517 nan 8.270 nan 0.000 0.457 26 L N 3.682 124.796 121.223 -0.183 0.000 2.278 26 L HA 0.270 4.610 4.340 0.000 0.000 0.287 26 L C -1.123 175.556 176.870 -0.318 0.000 1.072 26 L CA -0.268 54.442 54.840 -0.216 0.000 0.819 26 L CB 1.410 43.315 42.059 -0.256 0.000 1.176 26 L HN 0.520 nan 8.230 nan 0.000 0.435 27 V N 6.418 126.211 119.914 -0.201 0.000 2.347 27 V HA 0.355 4.475 4.120 0.000 0.000 0.280 27 V C -0.231 175.798 176.094 -0.108 0.000 1.021 27 V CA -0.692 61.496 62.300 -0.186 0.000 0.847 27 V CB 1.560 33.324 31.823 -0.099 0.000 0.990 27 V HN 0.567 nan 8.190 nan 0.000 0.444 28 V N 5.773 125.606 119.914 -0.136 0.000 2.370 28 V HA 0.485 4.605 4.120 0.000 0.000 0.279 28 V C -0.229 175.978 176.094 0.188 0.000 1.029 28 V CA -0.231 62.088 62.300 0.032 0.000 0.870 28 V CB 1.081 32.927 31.823 0.038 0.000 0.984 28 V HN 0.970 nan 8.190 nan 0.000 0.451 29 H N 7.252 126.381 119.070 0.098 0.000 2.488 29 H HA 0.506 5.062 4.556 0.000 0.000 0.322 29 H C -0.359 174.993 175.328 0.039 0.000 1.078 29 H CA -0.843 55.282 56.048 0.129 0.000 1.260 29 H CB 1.272 31.010 29.762 -0.041 0.000 1.425 29 H HN 0.785 nan 8.280 nan 0.000 0.471 30 R N 2.903 123.051 120.500 -0.587 0.000 2.674 30 R HA 0.393 4.733 4.340 0.000 0.000 0.266 30 R C -0.966 174.936 176.300 -0.663 0.000 1.016 30 R CA -0.481 55.205 56.100 -0.690 0.000 1.062 30 R CB 1.963 31.620 30.300 -1.071 0.000 1.142 30 R HN 0.673 nan 8.270 nan 0.000 0.517 31 T N 1.057 115.417 114.554 -0.323 0.000 2.885 31 T HA 0.255 4.605 4.350 0.000 0.000 0.322 31 T C -2.257 172.401 174.700 -0.070 0.000 1.387 31 T CA -1.279 60.732 62.100 -0.149 0.000 1.041 31 T CB 1.687 70.546 68.868 -0.014 0.000 1.287 31 T HN 0.379 nan 8.240 nan 0.000 0.491 32 P HA -0.086 nan 4.420 nan 0.000 0.216 32 P C 1.299 178.596 177.300 -0.006 0.000 1.157 32 P CA 1.230 64.338 63.100 0.013 0.000 0.880 32 P CB 0.253 31.987 31.700 0.056 0.000 0.791 33 R N -2.486 118.030 120.500 0.026 0.000 2.128 33 R HA 0.047 4.387 4.340 0.000 0.000 0.211 33 R C 0.213 176.359 176.300 -0.257 0.000 1.067 33 R CA 0.706 56.776 56.100 -0.050 0.000 1.010 33 R CB 0.132 30.534 30.300 0.170 0.000 0.922 33 R HN 0.273 nan 8.270 nan 0.000 0.457 34 H N -1.394 117.598 119.070 -0.129 0.000 2.865 34 H HA 0.464 5.020 4.556 0.000 0.000 0.372 34 H C -1.366 173.904 175.328 -0.097 0.000 1.173 34 H CA -0.631 55.315 56.048 -0.170 0.000 1.147 34 H CB 2.266 31.916 29.762 -0.188 0.000 1.805 34 H HN 0.022 nan 8.280 nan 0.000 0.553 35 I N 1.923 122.451 120.570 -0.070 0.000 2.647 35 I HA 0.428 4.598 4.170 0.000 0.000 0.295 35 I C -1.512 174.616 176.117 0.019 0.000 1.078 35 I CA -0.611 60.710 61.300 0.035 0.000 1.048 35 I CB 1.305 39.266 38.000 -0.064 0.000 1.239 35 I HN 0.610 nan 8.210 nan 0.000 0.421 36 Y N 5.080 125.376 120.300 -0.007 0.000 2.576 36 Y HA 0.838 5.388 4.550 0.000 0.000 0.346 36 Y C -0.173 175.754 175.900 0.045 0.000 1.018 36 Y CA -1.233 56.892 58.100 0.041 0.000 1.050 36 Y CB 2.200 40.712 38.460 0.086 0.000 1.280 36 Y HN 0.582 nan 8.280 nan 0.000 0.474 37 A N 2.042 124.989 122.820 0.210 0.000 2.465 37 A HA 0.594 4.914 4.320 0.000 0.000 0.292 37 A C -1.715 175.923 177.584 0.090 0.000 1.041 37 A CA -0.819 51.291 52.037 0.123 0.000 0.718 37 A CB 1.348 20.410 19.000 0.104 0.000 1.266 37 A HN 0.693 nan 8.150 nan 0.000 0.403 38 Q N 1.638 121.467 119.800 0.049 0.000 2.285 38 Q HA 0.656 4.996 4.340 0.000 0.000 0.269 38 Q C -1.452 174.543 176.000 -0.009 0.000 1.030 38 Q CA -0.902 54.917 55.803 0.028 0.000 0.788 38 Q CB 2.247 31.003 28.738 0.031 0.000 1.266 38 Q HN 0.346 nan 8.270 nan 0.000 0.438 39 V N 5.025 124.936 119.914 -0.005 0.000 2.427 39 V HA 0.279 4.399 4.120 0.000 0.000 0.268 39 V C -0.049 176.034 176.094 -0.018 0.000 1.046 39 V CA -0.032 62.256 62.300 -0.021 0.000 0.970 39 V CB 0.422 32.242 31.823 -0.006 0.000 1.001 39 V HN 0.685 nan 8.190 nan 0.000 0.476 40 I N 4.441 124.992 120.570 -0.031 0.000 2.525 40 I HA 0.595 4.765 4.170 0.000 0.000 0.301 40 I C 0.749 176.853 176.117 -0.023 0.000 0.992 40 I CA -0.690 60.594 61.300 -0.026 0.000 1.162 40 I CB 1.681 39.660 38.000 -0.036 0.000 1.332 40 I HN 0.602 nan 8.210 nan 0.000 0.458 41 A N 6.318 129.128 122.820 -0.016 0.000 2.448 41 A HA 0.251 4.571 4.320 0.000 0.000 0.239 41 A C -1.677 175.897 177.584 -0.017 0.000 1.080 41 A CA -0.775 51.254 52.037 -0.013 0.000 0.779 41 A CB -0.394 18.601 19.000 -0.009 0.000 1.026 41 A HN 0.592 nan 8.150 nan 0.000 0.499 42 P HA -0.190 nan 4.420 nan 0.000 0.216 42 P C 0.991 178.282 177.300 -0.016 0.000 1.150 42 P CA 1.827 64.918 63.100 -0.014 0.000 0.837 42 P CB -0.189 31.506 31.700 -0.009 0.000 0.786 43 N N -0.908 117.784 118.700 -0.014 0.000 2.348 43 N HA -0.089 4.651 4.740 0.000 0.000 0.185 43 N C 1.387 176.886 175.510 -0.019 0.000 1.019 43 N CA 1.762 54.803 53.050 -0.015 0.000 0.880 43 N CB -1.318 37.162 38.487 -0.012 0.000 0.965 43 N HN 0.232 nan 8.380 nan 0.000 0.437 44 G N -2.067 106.720 108.800 -0.022 0.000 2.199 44 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 44 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 44 G C 0.890 175.773 174.900 -0.027 0.000 0.982 44 G CA 0.418 45.501 45.100 -0.028 0.000 0.632 44 G HN 0.426 nan 8.290 nan 0.000 0.529 45 S N 0.413 116.100 115.700 -0.022 0.000 2.539 45 S HA 0.367 4.837 4.470 0.000 0.000 0.221 45 S C 0.266 174.855 174.600 -0.017 0.000 0.987 45 S CA 0.644 58.832 58.200 -0.021 0.000 0.929 45 S CB 0.342 63.532 63.200 -0.018 0.000 0.832 45 S HN 0.918 nan 8.310 nan 0.000 0.492 46 E N 0.607 120.798 120.200 -0.016 0.000 2.321 46 E HA 0.475 4.825 4.350 0.000 0.000 0.281 46 E C -0.881 175.712 176.600 -0.011 0.000 0.910 46 E CA -1.067 55.326 56.400 -0.012 0.000 0.770 46 E CB 1.596 31.291 29.700 -0.008 0.000 1.225 46 E HN 0.026 nan 8.360 nan 0.000 0.417 47 V N 1.759 121.668 119.914 -0.008 0.000 2.481 47 V HA 0.356 4.476 4.120 0.000 0.000 0.286 47 V C 0.762 176.857 176.094 0.001 0.000 1.042 47 V CA -0.586 61.712 62.300 -0.005 0.000 0.928 47 V CB 0.763 32.585 31.823 -0.001 0.000 0.986 47 V HN 0.870 nan 8.190 nan 0.000 0.462 48 L N 4.173 125.398 121.223 0.002 0.000 2.130 48 L HA 0.304 4.644 4.340 0.000 0.000 0.200 48 L C 0.543 177.420 176.870 0.011 0.000 1.075 48 L CA 0.667 55.511 54.840 0.006 0.000 0.768 48 L CB -0.267 41.796 42.059 0.007 0.000 0.933 48 L HN 0.542 nan 8.230 nan 0.000 0.451 49 V N -0.723 119.199 119.914 0.014 0.000 2.914 49 V HA 0.848 4.968 4.120 0.000 0.000 0.314 49 V C -0.694 175.414 176.094 0.025 0.000 1.084 49 V CA -0.613 61.699 62.300 0.020 0.000 0.963 49 V CB 1.802 33.640 31.823 0.025 0.000 1.025 49 V HN 0.241 nan 8.190 nan 0.000 0.432 50 A N 2.353 125.191 122.820 0.031 0.000 2.540 50 A HA 0.965 5.285 4.320 0.000 0.000 0.297 50 A C -0.914 176.695 177.584 0.042 0.000 1.056 50 A CA 0.016 52.078 52.037 0.042 0.000 0.700 50 A CB 1.750 20.777 19.000 0.046 0.000 1.280 50 A HN 1.855 nan 8.150 nan 0.000 0.398 51 A N 1.262 124.112 122.820 0.050 0.000 2.488 51 A HA 0.933 5.253 4.320 0.000 0.000 0.298 51 A C -0.203 177.398 177.584 0.029 0.000 1.044 51 A CA 0.199 52.255 52.037 0.033 0.000 0.693 51 A CB 1.334 20.350 19.000 0.026 0.000 1.272 51 A HN 2.098 nan 8.150 nan 0.000 0.402 52 S N -0.224 115.463 115.700 -0.022 0.000 2.806 52 S HA 0.699 5.169 4.470 0.000 0.000 0.306 52 S C 0.404 174.907 174.600 -0.163 0.000 1.167 52 S CA 0.132 58.257 58.200 -0.124 0.000 0.847 52 S CB 1.254 64.302 63.200 -0.253 0.000 1.216 52 S HN 1.542 nan 8.310 nan 0.000 0.532 53 T N -2.115 112.287 114.554 -0.253 0.000 3.223 53 T HA 0.227 4.577 4.350 0.000 0.000 0.259 53 T C 0.533 175.239 174.700 0.011 0.000 1.015 53 T CA 0.129 62.134 62.100 -0.159 0.000 0.908 53 T CB -0.254 68.461 68.868 -0.254 0.000 1.054 53 T HN 0.516 nan 8.240 nan 0.000 0.567 54 V N 0.377 120.228 119.914 -0.106 0.000 3.528 54 V HA 0.395 4.515 4.120 0.000 0.000 0.294 54 V C 0.190 176.255 176.094 -0.048 0.000 1.404 54 V CA -0.323 61.929 62.300 -0.079 0.000 1.065 54 V CB -0.024 31.630 31.823 -0.281 0.000 0.904 54 V HN 0.556 nan 8.190 nan 0.000 0.435 55 E N 0.483 120.655 120.200 -0.046 0.000 2.266 55 E HA 0.244 4.594 4.350 0.000 0.000 0.277 55 E C 0.474 177.065 176.600 -0.015 0.000 1.018 55 E CA -0.406 55.980 56.400 -0.023 0.000 0.840 55 E CB 1.469 31.157 29.700 -0.020 0.000 1.082 55 E HN 0.360 nan 8.360 nan 0.000 0.395 56 K N 1.797 122.193 120.400 -0.007 0.000 1.980 56 K HA -0.306 4.014 4.320 0.000 0.000 0.223 56 K C 2.019 178.614 176.600 -0.010 0.000 1.052 56 K CA 1.686 57.971 56.287 -0.004 0.000 0.974 56 K CB -0.555 31.945 32.500 -0.001 0.000 0.734 56 K HN 0.526 nan 8.250 nan 0.000 0.447 57 A N 2.179 124.994 122.820 -0.009 0.000 1.863 57 A HA -0.214 4.106 4.320 0.000 0.000 0.218 57 A C 2.232 179.806 177.584 -0.017 0.000 1.233 57 A CA 2.266 54.297 52.037 -0.010 0.000 0.655 57 A CB -1.267 17.729 19.000 -0.006 0.000 0.839 57 A HN 0.408 nan 8.150 nan 0.000 0.454 58 I N -0.845 119.712 120.570 -0.021 0.000 3.233 58 I HA -0.120 4.050 4.170 0.000 0.000 0.287 58 I C 1.751 177.840 176.117 -0.046 0.000 1.329 58 I CA 0.778 62.060 61.300 -0.030 0.000 1.385 58 I CB -0.619 37.362 38.000 -0.032 0.000 1.053 58 I HN 0.412 nan 8.210 nan 0.000 0.525 59 A N -0.005 122.790 122.820 -0.042 0.000 2.141 59 A HA 0.066 4.386 4.320 0.000 0.000 0.196 59 A C 2.006 179.566 177.584 -0.039 0.000 1.502 59 A CA -0.203 51.801 52.037 -0.056 0.000 1.075 59 A CB -0.011 18.956 19.000 -0.055 0.000 1.217 59 A HN 0.281 nan 8.150 nan 0.000 0.477 60 E N 0.669 120.855 120.200 -0.023 0.000 2.333 60 E HA -0.182 4.168 4.350 0.000 0.000 0.198 60 E C 0.624 177.216 176.600 -0.013 0.000 1.007 60 E CA 1.264 57.656 56.400 -0.013 0.000 0.845 60 E CB -0.008 29.688 29.700 -0.008 0.000 0.766 60 E HN 0.791 nan 8.360 nan 0.000 0.507 61 Q N 0.398 120.187 119.800 -0.018 0.000 2.943 61 Q HA 0.396 4.736 4.340 0.000 0.000 0.327 61 Q C -1.045 174.943 176.000 -0.020 0.000 0.937 61 Q CA -0.297 55.497 55.803 -0.015 0.000 0.914 61 Q CB 0.402 29.133 28.738 -0.012 0.000 1.339 61 Q HN 0.013 nan 8.270 nan 0.000 0.417 62 L N 0.379 121.589 121.223 -0.022 0.000 2.466 62 L HA 0.427 4.767 4.340 0.000 0.000 0.258 62 L C 0.782 177.653 176.870 0.000 0.000 0.973 62 L CA -0.890 53.936 54.840 -0.023 0.000 0.826 62 L CB 2.264 44.290 42.059 -0.054 0.000 1.372 62 L HN 0.187 nan 8.230 nan 0.000 0.409 63 K N 1.112 121.523 120.400 0.018 0.000 2.032 63 K HA -0.120 4.200 4.320 0.000 0.000 0.209 63 K C -0.497 176.178 176.600 0.125 0.000 1.048 63 K CA 1.738 58.055 56.287 0.049 0.000 0.927 63 K CB 0.232 32.758 32.500 0.044 0.000 0.712 63 K HN 0.523 nan 8.250 nan 0.000 0.441 64 Y N -0.034 120.226 120.300 -0.068 0.000 2.558 64 Y HA 0.180 4.730 4.550 -0.000 0.000 0.333 64 Y C -1.386 174.440 175.900 -0.124 0.000 1.125 64 Y CA -1.272 56.776 58.100 -0.087 0.000 1.039 64 Y CB 1.378 39.795 38.460 -0.071 0.000 1.331 64 Y HN 0.059 nan 8.280 nan 0.000 0.456 65 T N 1.164 115.274 114.554 -0.740 0.000 2.889 65 T HA 0.538 4.888 4.350 0.000 0.000 0.291 65 T C 0.548 174.755 174.700 -0.821 0.000 0.995 65 T CA -0.060 61.603 62.100 -0.728 0.000 1.092 65 T CB 0.968 69.297 68.868 -0.898 0.000 0.954 65 T HN 1.766 nan 8.240 nan 0.000 0.506 66 G N 2.579 111.091 108.800 -0.480 0.000 2.415 66 G HA2 -0.110 3.850 3.960 0.000 0.000 0.283 66 G HA3 -0.110 3.850 3.960 0.000 0.000 0.283 66 G C -0.261 174.502 174.900 -0.228 0.000 1.014 66 G CA -0.242 44.661 45.100 -0.327 0.000 1.323 66 G HN 1.508 nan 8.290 nan 0.000 0.502 67 N N 0.557 119.173 118.700 -0.141 0.000 3.127 67 N HA 0.106 4.846 4.740 0.000 0.000 0.239 67 N C 0.892 176.371 175.510 -0.051 0.000 1.200 67 N CA 0.011 53.036 53.050 -0.042 0.000 0.924 67 N CB 0.524 39.055 38.487 0.074 0.000 1.583 67 N HN 0.315 nan 8.380 nan 0.000 0.645 68 K N 0.795 121.160 120.400 -0.058 0.000 2.582 68 K HA -0.364 3.956 4.320 0.000 0.000 0.194 68 K C 0.676 177.242 176.600 -0.057 0.000 0.771 68 K CA 2.825 59.072 56.287 -0.066 0.000 1.030 68 K CB -0.632 31.829 32.500 -0.065 0.000 1.289 68 K HN 0.620 nan 8.250 nan 0.000 0.598 69 D N -0.329 120.045 120.400 -0.043 0.000 2.126 69 D HA -0.217 4.423 4.640 0.000 0.000 0.190 69 D C 1.909 178.178 176.300 -0.050 0.000 1.001 69 D CA 1.845 55.822 54.000 -0.039 0.000 0.841 69 D CB -0.403 40.382 40.800 -0.025 0.000 0.949 69 D HN 0.504 nan 8.370 nan 0.000 0.446 70 A N 1.348 124.125 122.820 -0.072 0.000 1.883 70 A HA -0.127 4.193 4.320 0.000 0.000 0.217 70 A C 2.396 179.930 177.584 -0.084 0.000 1.186 70 A CA 2.823 54.799 52.037 -0.102 0.000 0.624 70 A CB -0.904 17.992 19.000 -0.174 0.000 0.822 70 A HN 0.275 nan 8.150 nan 0.000 0.444 71 A N -0.006 122.768 122.820 -0.077 0.000 1.859 71 A HA 0.051 4.371 4.320 0.000 0.000 0.217 71 A C 2.495 180.067 177.584 -0.019 0.000 1.198 71 A CA 2.603 54.611 52.037 -0.047 0.000 0.629 71 A CB -1.306 17.666 19.000 -0.047 0.000 0.830 71 A HN 1.336 nan 8.150 nan 0.000 0.446 72 A N -0.916 121.890 122.820 -0.024 0.000 2.234 72 A HA 0.204 4.524 4.320 0.000 0.000 0.216 72 A C 2.188 179.769 177.584 -0.005 0.000 1.167 72 A CA 1.948 53.979 52.037 -0.010 0.000 0.698 72 A CB -0.697 18.289 19.000 -0.023 0.000 0.779 72 A HN 1.044 nan 8.150 nan 0.000 0.475 73 A N -1.097 121.713 122.820 -0.017 0.000 1.887 73 A HA 0.192 4.512 4.320 0.000 0.000 0.212 73 A C 2.086 179.667 177.584 -0.005 0.000 1.198 73 A CA 1.134 53.161 52.037 -0.016 0.000 0.628 73 A CB -0.641 18.338 19.000 -0.034 0.000 0.847 73 A HN 0.293 nan 8.150 nan 0.000 0.449 74 V N 0.310 120.218 119.914 -0.009 0.000 2.407 74 V HA -0.175 3.945 4.120 0.000 0.000 0.248 74 V C 2.759 178.880 176.094 0.045 0.000 1.055 74 V CA 1.949 64.254 62.300 0.008 0.000 1.049 74 V CB -1.208 30.614 31.823 -0.002 0.000 0.662 74 V HN 0.609 nan 8.190 nan 0.000 0.455 75 G N -0.563 108.272 108.800 0.058 0.000 2.459 75 G HA2 -0.354 3.606 3.960 0.000 0.000 0.217 75 G HA3 -0.354 3.606 3.960 0.000 0.000 0.217 75 G C 1.632 176.585 174.900 0.088 0.000 1.183 75 G CA 1.248 46.407 45.100 0.099 0.000 0.776 75 G HN 0.472 nan 8.290 nan 0.000 0.552 76 K N 0.458 120.890 120.400 0.054 0.000 2.032 76 K HA -0.052 4.268 4.320 0.000 0.000 0.209 76 K C 2.846 179.475 176.600 0.047 0.000 1.048 76 K CA 1.370 57.684 56.287 0.045 0.000 0.927 76 K CB -0.383 32.131 32.500 0.023 0.000 0.712 76 K HN 0.243 nan 8.250 nan 0.000 0.441 77 A N 0.797 123.639 122.820 0.037 0.000 1.836 77 A HA -0.224 4.096 4.320 0.000 0.000 0.215 77 A C 2.249 179.860 177.584 0.044 0.000 1.214 77 A CA 2.768 54.824 52.037 0.032 0.000 0.636 77 A CB -1.464 17.548 19.000 0.021 0.000 0.847 77 A HN 0.282 nan 8.150 nan 0.000 0.451 78 V N -1.523 118.423 119.914 0.054 0.000 2.277 78 V HA -0.288 3.832 4.120 0.000 0.000 0.253 78 V C 2.665 178.803 176.094 0.073 0.000 1.067 78 V CA 2.577 64.914 62.300 0.062 0.000 1.047 78 V CB -2.085 29.780 31.823 0.072 0.000 0.649 78 V HN 0.788 nan 8.190 nan 0.000 0.447 79 A N 1.773 124.651 122.820 0.096 0.000 1.884 79 A HA -0.314 4.006 4.320 0.000 0.000 0.219 79 A C 2.235 179.863 177.584 0.074 0.000 1.197 79 A CA 2.789 54.890 52.037 0.107 0.000 0.637 79 A CB -0.779 18.291 19.000 0.116 0.000 0.827 79 A HN 0.852 nan 8.150 nan 0.000 0.450 80 E N -0.411 119.822 120.200 0.056 0.000 2.015 80 E HA -0.207 4.143 4.350 0.000 0.000 0.191 80 E C 2.188 178.810 176.600 0.037 0.000 0.991 80 E CA 1.136 57.561 56.400 0.041 0.000 0.802 80 E CB -0.422 29.297 29.700 0.031 0.000 0.759 80 E HN 0.576 nan 8.360 nan 0.000 0.447 81 R N 1.126 121.647 120.500 0.035 0.000 2.117 81 R HA -0.162 4.178 4.340 0.000 0.000 0.243 81 R C 2.479 178.798 176.300 0.032 0.000 1.143 81 R CA 1.681 57.798 56.100 0.030 0.000 0.968 81 R CB -0.578 29.739 30.300 0.028 0.000 0.863 81 R HN 0.287 nan 8.270 nan 0.000 0.444 82 A N 1.033 123.877 122.820 0.040 0.000 1.855 82 A HA -0.129 4.191 4.320 0.000 0.000 0.215 82 A C 2.063 179.671 177.584 0.040 0.000 1.191 82 A CA 0.935 52.996 52.037 0.041 0.000 0.613 82 A CB -0.596 18.436 19.000 0.052 0.000 0.829 82 A HN 0.179 nan 8.150 nan 0.000 0.442 83 L N -0.091 121.160 121.223 0.046 0.000 2.051 83 L HA -0.242 4.098 4.340 0.000 0.000 0.214 83 L C 2.352 179.240 176.870 0.031 0.000 1.076 83 L CA 2.649 57.513 54.840 0.041 0.000 0.758 83 L CB -1.225 40.859 42.059 0.041 0.000 0.890 83 L HN 0.583 nan 8.230 nan 0.000 0.433 84 E N 0.271 120.487 120.200 0.028 0.000 2.035 84 E HA -0.241 4.109 4.350 0.000 0.000 0.204 84 E C 1.693 178.305 176.600 0.020 0.000 1.025 84 E CA 1.682 58.094 56.400 0.022 0.000 0.835 84 E CB -0.025 29.687 29.700 0.020 0.000 0.764 84 E HN 0.289 nan 8.360 nan 0.000 0.457 85 K N -0.788 119.625 120.400 0.021 0.000 2.630 85 K HA 0.063 4.383 4.320 0.000 0.000 0.204 85 K C 0.847 177.459 176.600 0.019 0.000 1.024 85 K CA 0.549 56.847 56.287 0.018 0.000 1.157 85 K CB 0.150 32.660 32.500 0.017 0.000 0.899 85 K HN 0.422 nan 8.250 nan 0.000 0.501 86 G N 1.592 110.405 108.800 0.022 0.000 2.212 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.266 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.266 86 G C 0.280 175.197 174.900 0.027 0.000 0.978 86 G CA -0.149 44.964 45.100 0.023 0.000 0.632 86 G HN 0.269 nan 8.290 nan 0.000 0.537 87 I N 1.148 121.736 120.570 0.029 0.000 2.581 87 I HA 0.411 4.581 4.170 0.000 0.000 0.285 87 I C 0.594 176.739 176.117 0.047 0.000 1.129 87 I CA 0.552 61.872 61.300 0.034 0.000 1.397 87 I CB 0.543 38.562 38.000 0.031 0.000 1.399 87 I HN 0.286 nan 8.210 nan 0.000 0.537 88 K N 5.016 125.447 120.400 0.051 0.000 2.509 88 K HA 0.298 4.618 4.320 0.000 0.000 0.266 88 K C -1.309 175.334 176.600 0.072 0.000 0.987 88 K CA -0.613 55.714 56.287 0.067 0.000 0.868 88 K CB 1.664 34.196 32.500 0.054 0.000 1.421 88 K HN 0.557 nan 8.250 nan 0.000 0.444 89 D N 1.171 121.630 120.400 0.100 0.000 4.847 89 D HA -0.137 4.503 4.640 0.000 0.000 0.237 89 D C -0.733 175.622 176.300 0.092 0.000 1.164 89 D CA 1.259 55.319 54.000 0.101 0.000 1.196 89 D CB -0.396 40.443 40.800 0.066 0.000 0.717 89 D HN 0.381 nan 8.370 nan 0.000 0.348 90 V N -0.707 119.282 119.914 0.124 0.000 3.084 90 V HA 0.923 5.043 4.120 0.000 0.000 0.311 90 V C -0.111 176.022 176.094 0.066 0.000 1.311 90 V CA -0.468 61.866 62.300 0.056 0.000 1.062 90 V CB 2.535 34.351 31.823 -0.013 0.000 1.113 90 V HN 0.351 nan 8.190 nan 0.000 0.468 91 S N -0.151 115.543 115.700 -0.011 0.000 2.570 91 S HA 0.772 5.242 4.470 0.000 0.000 0.286 91 S C -1.448 173.114 174.600 -0.062 0.000 1.099 91 S CA -0.257 57.953 58.200 0.017 0.000 0.913 91 S CB 1.671 64.881 63.200 0.017 0.000 1.085 91 S HN 0.828 nan 8.310 nan 0.000 0.480 92 F N 2.522 122.368 119.950 -0.174 0.000 2.415 92 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 92 F C -0.265 175.485 175.800 -0.083 0.000 1.119 92 F CA -0.815 57.054 58.000 -0.218 0.000 1.069 92 F CB 0.946 39.845 39.000 -0.168 0.000 1.124 92 F HN 0.452 nan 8.300 nan 0.000 0.472 93 D N 5.024 125.060 120.400 -0.606 0.000 2.493 93 D HA 0.192 4.832 4.640 0.000 0.000 0.235 93 D C 0.509 176.547 176.300 -0.437 0.000 1.117 93 D CA -0.541 53.236 54.000 -0.373 0.000 0.930 93 D CB 0.501 41.152 40.800 -0.249 0.000 1.010 93 D HN 0.536 nan 8.370 nan 0.000 0.514 94 R N 1.096 121.494 120.500 -0.170 0.000 2.395 94 R HA 0.084 4.424 4.340 0.000 0.000 0.202 94 R C 0.709 177.078 176.300 0.116 0.000 1.088 94 R CA -0.051 56.122 56.100 0.121 0.000 1.090 94 R CB -1.011 29.547 30.300 0.431 0.000 0.876 94 R HN 0.101 nan 8.270 nan 0.000 0.477 95 S N 0.355 116.038 115.700 -0.027 0.000 3.311 95 S HA -0.201 4.269 4.470 0.000 0.000 0.373 95 S C 1.416 175.828 174.600 -0.313 0.000 0.945 95 S CA 0.904 59.048 58.200 -0.093 0.000 1.238 95 S CB -1.628 61.566 63.200 -0.009 0.000 0.893 95 S HN 0.969 nan 8.310 nan 0.000 0.478 96 G N -1.048 107.609 108.800 -0.239 0.000 2.234 96 G HA2 -0.283 3.678 3.960 0.000 0.000 0.235 96 G HA3 -0.283 3.678 3.960 0.000 0.000 0.235 96 G C -0.038 174.670 174.900 -0.319 0.000 0.997 96 G CA -0.028 44.871 45.100 -0.334 0.000 0.623 96 G HN 0.563 nan 8.290 nan 0.000 0.514 97 F N 1.854 121.858 119.950 0.091 0.000 2.399 97 F HA 0.556 5.083 4.527 0.000 0.000 0.342 97 F C 0.987 176.878 175.800 0.151 0.000 1.106 97 F CA -0.594 57.473 58.000 0.111 0.000 1.196 97 F CB 0.923 39.993 39.000 0.116 0.000 1.163 97 F HN 0.117 nan 8.300 nan 0.000 0.547 98 Q N 2.450 122.447 119.800 0.328 0.000 2.271 98 Q HA -0.018 4.322 4.340 0.000 0.000 0.273 98 Q C -0.951 175.257 176.000 0.346 0.000 1.051 98 Q CA -0.350 55.615 55.803 0.270 0.000 0.901 98 Q CB 0.289 29.130 28.738 0.172 0.000 1.174 98 Q HN 0.688 nan 8.270 nan 0.000 0.385 99 Y N 6.631 127.076 120.300 0.241 0.000 2.730 99 Y HA -0.080 4.470 4.550 0.000 0.000 0.354 99 Y C 0.400 176.444 175.900 0.240 0.000 1.139 99 Y CA 1.314 59.559 58.100 0.242 0.000 1.516 99 Y CB -0.114 38.473 38.460 0.212 0.000 1.204 99 Y HN 0.793 nan 8.280 nan 0.000 0.520 100 H N 1.899 120.820 119.070 -0.248 0.000 1.794 100 H HA 0.028 4.584 4.556 0.000 0.000 0.120 100 H C 1.084 176.305 175.328 -0.179 0.000 1.113 100 H CA 0.745 56.662 56.048 -0.219 0.000 0.601 100 H CB -0.354 29.383 29.762 -0.042 0.000 0.402 100 H HN 0.692 nan 8.280 nan 0.000 0.237 101 G N 1.904 110.463 108.800 -0.401 0.000 2.751 101 G HA2 0.041 4.001 3.960 0.000 0.000 0.187 101 G HA3 0.041 4.001 3.960 0.000 0.000 0.187 101 G C 1.321 176.051 174.900 -0.282 0.000 1.733 101 G CA 0.526 45.344 45.100 -0.470 0.000 0.898 101 G HN 0.360 nan 8.290 nan 0.000 0.408 102 R N 0.285 120.695 120.500 -0.150 0.000 2.153 102 R HA 0.007 4.347 4.340 0.000 0.000 0.218 102 R C 2.543 178.796 176.300 -0.079 0.000 1.072 102 R CA 1.210 57.241 56.100 -0.115 0.000 0.990 102 R CB -0.758 29.482 30.300 -0.100 0.000 0.889 102 R HN 0.361 nan 8.270 nan 0.000 0.452 103 V N 0.326 120.211 119.914 -0.048 0.000 2.343 103 V HA -0.298 3.822 4.120 0.000 0.000 0.247 103 V C 2.509 178.578 176.094 -0.042 0.000 1.051 103 V CA 1.986 64.331 62.300 0.075 0.000 1.036 103 V CB -0.961 30.983 31.823 0.201 0.000 0.654 103 V HN 0.227 nan 8.190 nan 0.000 0.451 104 Q N 1.432 121.048 119.800 -0.307 0.000 2.002 104 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 104 Q C 1.491 177.353 176.000 -0.231 0.000 0.988 104 Q CA 1.610 57.099 55.803 -0.524 0.000 0.843 104 Q CB -0.499 27.883 28.738 -0.593 0.000 0.908 104 Q HN 0.804 nan 8.270 nan 0.000 0.420 105 A N -0.286 122.433 122.820 -0.168 0.000 2.504 105 A HA 0.148 4.468 4.320 0.000 0.000 0.242 105 A C 1.039 178.614 177.584 -0.015 0.000 1.100 105 A CA 0.424 52.410 52.037 -0.085 0.000 0.786 105 A CB -0.148 18.801 19.000 -0.084 0.000 1.050 105 A HN 0.981 nan 8.150 nan 0.000 0.512 106 L N -1.355 119.881 121.223 0.022 0.000 3.153 106 L HA -0.338 4.002 4.340 0.000 0.000 0.369 106 L C 1.883 178.851 176.870 0.162 0.000 3.110 106 L CA 3.892 58.789 54.840 0.094 0.000 2.423 106 L CB -2.013 40.122 42.059 0.126 0.000 2.474 106 L HN 1.664 nan 8.230 nan 0.000 0.797 107 A N -0.661 122.249 122.820 0.149 0.000 1.851 107 A HA -0.194 4.126 4.320 0.000 0.000 0.216 107 A C 1.812 179.451 177.584 0.091 0.000 1.195 107 A CA 2.202 54.335 52.037 0.159 0.000 0.622 107 A CB -1.013 17.939 19.000 -0.079 0.000 0.831 107 A HN 0.777 nan 8.150 nan 0.000 0.444 108 D N -0.086 120.310 120.400 -0.007 0.000 2.221 108 D HA -0.040 4.600 4.640 0.000 0.000 0.204 108 D C 2.092 178.375 176.300 -0.029 0.000 0.982 108 D CA 1.372 55.340 54.000 -0.052 0.000 0.857 108 D CB -0.335 40.428 40.800 -0.062 0.000 0.934 108 D HN 0.450 nan 8.370 nan 0.000 0.475 109 A N 0.739 123.570 122.820 0.019 0.000 1.930 109 A HA 0.044 4.364 4.320 0.000 0.000 0.217 109 A C 2.264 179.883 177.584 0.059 0.000 1.175 109 A CA 1.753 53.809 52.037 0.031 0.000 0.627 109 A CB -0.552 18.472 19.000 0.041 0.000 0.815 109 A HN 0.221 nan 8.150 nan 0.000 0.443 110 A N -0.634 122.267 122.820 0.136 0.000 2.067 110 A HA -0.067 4.253 4.320 0.000 0.000 0.219 110 A C 2.194 179.818 177.584 0.066 0.000 1.158 110 A CA 1.329 53.488 52.037 0.203 0.000 0.661 110 A CB -0.442 18.850 19.000 0.487 0.000 0.801 110 A HN 0.421 nan 8.150 nan 0.000 0.452 111 R N 0.875 121.316 120.500 -0.099 0.000 2.089 111 R HA -0.083 4.257 4.340 0.000 0.000 0.222 111 R C 0.118 176.367 176.300 -0.085 0.000 1.151 111 R CA 1.535 57.513 56.100 -0.203 0.000 0.908 111 R CB -0.943 29.210 30.300 -0.244 0.000 0.813 111 R HN 0.376 nan 8.270 nan 0.000 0.440 112 E N 0.064 120.227 120.200 -0.061 0.000 2.950 112 E HA 0.014 4.364 4.350 0.000 0.000 0.312 112 E C -0.120 176.474 176.600 -0.009 0.000 1.258 112 E CA 0.575 56.956 56.400 -0.033 0.000 1.363 112 E CB -0.110 29.573 29.700 -0.029 0.000 1.109 112 E HN 0.465 nan 8.360 nan 0.000 0.484 113 A N -0.345 122.475 122.820 -0.001 0.000 1.781 113 A HA 0.458 4.778 4.320 0.000 0.000 0.180 113 A C 1.498 179.098 177.584 0.026 0.000 1.996 113 A CA 0.323 52.372 52.037 0.021 0.000 1.576 113 A CB 0.150 19.176 19.000 0.044 0.000 1.609 113 A HN 0.499 nan 8.150 nan 0.000 0.304 114 G N -1.106 107.709 108.800 0.026 0.000 3.302 114 G HA2 0.147 4.107 3.960 0.000 0.000 0.216 114 G HA3 0.147 4.107 3.960 0.000 0.000 0.216 114 G C -0.180 174.751 174.900 0.053 0.000 1.008 114 G CA 0.077 45.195 45.100 0.031 0.000 0.852 114 G HN 0.683 nan 8.290 nan 0.000 0.485 115 L N 1.687 122.969 121.223 0.100 0.000 2.490 115 L HA 0.546 4.886 4.340 0.000 0.000 0.274 115 L C 0.354 177.314 176.870 0.150 0.000 1.201 115 L CA 0.284 55.244 54.840 0.200 0.000 0.869 115 L CB 1.107 43.402 42.059 0.393 0.000 1.123 115 L HN 0.223 nan 8.230 nan 0.000 0.484 116 Q N 4.767 124.690 119.800 0.205 0.000 2.360 116 Q HA 0.608 4.948 4.340 0.000 0.000 0.254 116 Q C -1.111 175.076 176.000 0.312 0.000 0.975 116 Q CA 0.195 56.078 55.803 0.133 0.000 0.912 116 Q CB 0.669 29.466 28.738 0.098 0.000 1.212 116 Q HN 0.418 nan 8.270 nan 0.000 0.452 117 F N 0.000 119.963 119.950 0.022 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 39.039 39.000 0.066 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574