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 3i1r_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.274 0.000 1.302 2 I N 0.712 121.351 120.570 0.115 0.000 2.296 2 I HA 0.086 4.256 4.170 -0.000 0.000 0.242 2 I C 1.283 177.465 176.117 0.109 0.000 1.087 2 I CA 1.796 63.149 61.300 0.088 0.000 1.393 2 I CB -0.111 37.923 38.000 0.057 0.000 1.093 2 I HN 0.836 nan 8.210 nan 0.000 0.421 3 Q N 1.219 121.099 119.800 0.134 0.000 2.873 3 Q HA -0.250 4.090 4.340 -0.000 0.000 0.029 3 Q C -0.431 175.600 176.000 0.053 0.000 1.603 3 Q CA 0.573 56.438 55.803 0.104 0.000 0.223 3 Q CB -0.777 28.065 28.738 0.174 0.000 2.716 3 Q HN 0.438 nan 8.270 nan 0.000 0.315 4 E N 2.087 122.303 120.200 0.028 0.000 2.398 4 E HA 0.013 4.362 4.350 -0.000 0.000 0.263 4 E C 0.108 176.721 176.600 0.022 0.000 1.046 4 E CA 0.218 56.628 56.400 0.016 0.000 0.908 4 E CB 0.516 30.217 29.700 0.002 0.000 0.963 4 E HN 0.502 nan 8.360 nan 0.000 0.431 5 Q N -0.286 119.524 119.800 0.017 0.000 1.036 5 Q HA -0.202 4.138 4.340 -0.000 0.000 0.297 5 Q C -0.487 175.526 176.000 0.021 0.000 1.037 5 Q CA 1.153 56.966 55.803 0.017 0.000 0.664 5 Q CB -1.749 27.000 28.738 0.019 0.000 4.508 5 Q HN 0.828 nan 8.270 nan 0.000 0.433 6 T N 0.427 114.994 114.554 0.022 0.000 1.309 6 T HA -0.139 4.211 4.350 -0.000 0.000 0.685 6 T C 0.062 174.771 174.700 0.016 0.000 0.967 6 T CA 0.717 62.831 62.100 0.023 0.000 3.630 6 T CB -0.491 68.397 68.868 0.033 0.000 2.070 6 T HN 0.320 nan 8.240 nan 0.000 0.393 7 M N 3.660 123.267 119.600 0.012 0.000 2.226 7 M HA 0.627 5.107 4.480 -0.000 0.000 0.324 7 M C 0.637 176.940 176.300 0.005 0.000 1.112 7 M CA -0.121 55.183 55.300 0.007 0.000 1.176 7 M CB 0.352 32.955 32.600 0.005 0.000 1.430 7 M HN 0.659 nan 8.290 nan 0.000 0.462 8 L N 0.352 121.575 121.223 -0.000 0.000 2.505 8 L HA 0.595 4.935 4.340 -0.000 0.000 0.259 8 L C -0.718 176.147 176.870 -0.009 0.000 0.952 8 L CA -1.228 53.608 54.840 -0.006 0.000 0.840 8 L CB 1.646 43.698 42.059 -0.011 0.000 1.358 8 L HN 0.478 nan 8.230 nan 0.000 0.409 9 N N 0.885 119.577 118.700 -0.013 0.000 2.424 9 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 9 N C -0.608 174.896 175.510 -0.011 0.000 1.250 9 N CA -0.360 52.683 53.050 -0.011 0.000 0.946 9 N CB 2.177 40.656 38.487 -0.012 0.000 1.175 9 N HN 0.438 nan 8.380 nan 0.000 0.477 10 V N -0.266 119.652 119.914 0.006 0.000 2.555 10 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 10 V C 0.627 176.769 176.094 0.079 0.000 1.038 10 V CA -0.819 61.496 62.300 0.024 0.000 0.887 10 V CB 1.410 33.254 31.823 0.035 0.000 0.991 10 V HN 0.829 nan 8.190 nan 0.000 0.434 11 A N 2.442 125.300 122.820 0.064 0.000 2.465 11 A HA 0.453 4.773 4.320 -0.000 0.000 0.255 11 A C 0.226 177.847 177.584 0.063 0.000 1.274 11 A CA 0.055 52.157 52.037 0.109 0.000 0.920 11 A CB -0.423 18.564 19.000 -0.021 0.000 1.033 11 A HN 0.927 nan 8.150 nan 0.000 0.516 12 D N -1.422 119.035 120.400 0.096 0.000 2.671 12 D HA 0.325 4.965 4.640 -0.000 0.000 0.232 12 D C 0.388 176.825 176.300 0.228 0.000 1.114 12 D CA -0.587 53.411 54.000 -0.003 0.000 0.858 12 D CB 0.398 41.166 40.800 -0.052 0.000 1.544 12 D HN 0.032 nan 8.370 nan 0.000 0.471 13 N N 1.547 120.431 118.700 0.308 0.000 1.970 13 N HA -0.304 4.436 4.740 -0.000 0.000 0.174 13 N C 0.703 176.289 175.510 0.126 0.000 1.063 13 N CA 2.078 55.290 53.050 0.270 0.000 0.940 13 N CB -1.326 37.279 38.487 0.198 0.000 1.006 13 N HN 1.197 nan 8.380 nan 0.000 0.654 14 S N -3.609 112.136 115.700 0.075 0.000 3.561 14 S HA -0.137 4.333 4.470 -0.000 0.000 0.318 14 S C 1.250 175.872 174.600 0.038 0.000 1.181 14 S CA 1.574 59.800 58.200 0.044 0.000 0.916 14 S CB -2.375 60.845 63.200 0.033 0.000 0.966 14 S HN 2.035 nan 8.310 nan 0.000 0.550 15 G N 1.028 109.852 108.800 0.040 0.000 2.562 15 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.241 15 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.241 15 G C 1.004 175.917 174.900 0.021 0.000 1.120 15 G CA 1.601 46.716 45.100 0.025 0.000 0.673 15 G HN 2.367 nan 8.290 nan 0.000 0.519 16 A N -0.989 121.846 122.820 0.026 0.000 5.382 16 A HA -0.101 4.219 4.320 -0.000 0.000 0.387 16 A C 1.701 179.292 177.584 0.011 0.000 1.596 16 A CA 4.000 56.051 52.037 0.023 0.000 0.902 16 A CB -1.185 17.841 19.000 0.043 0.000 1.510 16 A HN 2.095 nan 8.150 nan 0.000 0.460 17 R N -3.017 117.487 120.500 0.007 0.000 3.813 17 R HA -0.144 4.196 4.340 -0.000 0.000 0.161 17 R C -0.009 176.289 176.300 -0.003 0.000 0.584 17 R CA 1.841 57.939 56.100 -0.004 0.000 0.975 17 R CB -1.364 28.932 30.300 -0.007 0.000 0.890 17 R HN 1.044 nan 8.270 nan 0.000 0.600 18 R N 0.908 121.407 120.500 -0.003 0.000 2.637 18 R HA 0.727 5.066 4.340 -0.000 0.000 0.291 18 R C -0.730 175.569 176.300 -0.000 0.000 0.963 18 R CA -0.692 55.407 56.100 -0.002 0.000 0.901 18 R CB 1.884 32.182 30.300 -0.003 0.000 1.160 18 R HN 0.328 nan 8.270 nan 0.000 0.457 19 V N 3.485 123.399 119.914 -0.000 0.000 2.932 19 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 19 V C -1.197 174.898 176.094 0.001 0.000 1.147 19 V CA -0.850 61.450 62.300 0.001 0.000 0.951 19 V CB 2.414 34.237 31.823 0.000 0.000 1.031 19 V HN 0.810 nan 8.190 nan 0.000 0.426 20 M N 7.602 127.204 119.600 0.003 0.000 2.167 20 M HA 0.528 5.008 4.480 -0.000 0.000 0.333 20 M C -0.286 176.017 176.300 0.005 0.000 1.030 20 M CA -0.353 54.950 55.300 0.005 0.000 0.963 20 M CB 0.991 33.594 32.600 0.005 0.000 1.589 20 M HN 0.926 nan 8.290 nan 0.000 0.431 21 C N 7.623 126.928 119.300 0.008 0.000 2.592 21 C HA 0.204 4.664 4.460 -0.000 0.000 0.408 21 C C 1.398 176.393 174.990 0.008 0.000 1.436 21 C CA -0.264 58.760 59.018 0.009 0.000 1.595 21 C CB -1.508 26.241 27.740 0.015 0.000 2.487 21 C HN 1.011 nan 8.230 nan 0.000 0.610 22 I N 1.306 121.879 120.570 0.005 0.000 4.082 22 I HA 0.463 4.633 4.170 -0.000 0.000 0.337 22 I C 0.172 176.288 176.117 -0.002 0.000 1.352 22 I CA -0.147 61.154 61.300 0.002 0.000 1.097 22 I CB -0.474 37.526 38.000 0.000 0.000 1.048 22 I HN 0.684 nan 8.210 nan 0.000 0.393 23 K N 0.921 121.321 120.400 0.000 0.000 2.610 23 K HA 0.447 4.767 4.320 -0.000 0.000 0.267 23 K C -1.784 174.816 176.600 0.001 0.000 0.943 23 K CA -0.512 55.772 56.287 -0.005 0.000 0.862 23 K CB 2.454 34.949 32.500 -0.009 0.000 1.376 23 K HN -0.074 nan 8.250 nan 0.000 0.412 24 V N 5.487 125.399 119.914 -0.004 0.000 2.364 24 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 24 V C -0.016 176.080 176.094 0.002 0.000 1.036 24 V CA -0.694 61.609 62.300 0.004 0.000 0.880 24 V CB 0.623 32.445 31.823 -0.001 0.000 0.991 24 V HN 0.573 nan 8.190 nan 0.000 0.460 25 L N 4.009 125.240 121.223 0.013 0.000 2.399 25 L HA 0.825 5.165 4.340 -0.000 0.000 0.266 25 L C 1.283 178.165 176.870 0.020 0.000 1.114 25 L CA 0.250 55.099 54.840 0.014 0.000 0.804 25 L CB 0.915 42.986 42.059 0.021 0.000 1.146 25 L HN 0.836 nan 8.230 nan 0.000 0.451 26 G N 0.594 109.404 108.800 0.016 0.000 2.260 26 G HA2 0.091 4.051 3.960 -0.000 0.000 0.179 26 G HA3 0.091 4.051 3.960 -0.000 0.000 0.179 26 G C 0.110 175.020 174.900 0.018 0.000 1.002 26 G CA -0.364 44.749 45.100 0.022 0.000 0.677 26 G HN 1.207 nan 8.290 nan 0.000 0.486 27 G N -0.391 108.416 108.800 0.012 0.000 2.596 27 G HA2 0.635 4.594 3.960 -0.000 0.000 0.296 27 G HA3 0.635 4.594 3.960 -0.000 0.000 0.296 27 G C -0.267 174.638 174.900 0.008 0.000 1.513 27 G CA 0.633 45.742 45.100 0.014 0.000 0.851 27 G HN 1.442 nan 8.290 nan 0.000 0.548 28 S N 1.526 117.233 115.700 0.011 0.000 2.549 28 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 28 S C 1.029 175.667 174.600 0.063 0.000 1.314 28 S CA 0.488 58.687 58.200 -0.003 0.000 1.062 28 S CB 0.682 63.886 63.200 0.008 0.000 0.865 28 S HN 1.005 nan 8.310 nan 0.000 0.498 29 H N -0.086 118.965 119.070 -0.033 0.000 4.820 29 H HA -0.196 4.360 4.556 -0.000 0.000 0.092 29 H C 0.939 176.221 175.328 -0.076 0.000 0.591 29 H CA 1.774 57.793 56.048 -0.049 0.000 1.165 29 H CB -0.793 28.944 29.762 -0.041 0.000 0.547 29 H HN 0.881 nan 8.280 nan 0.000 0.670 30 R N 1.990 122.521 120.500 0.050 0.000 2.457 30 R HA -0.154 4.186 4.340 -0.000 0.000 0.274 30 R C 1.081 177.317 176.300 -0.107 0.000 0.935 30 R CA 1.374 57.461 56.100 -0.022 0.000 1.115 30 R CB 0.257 30.555 30.300 -0.003 0.000 0.860 30 R HN 0.477 nan 8.270 nan 0.000 0.426 31 R N 2.568 122.917 120.500 -0.251 0.000 2.167 31 R HA 0.086 4.426 4.340 -0.000 0.000 0.201 31 R C -0.139 175.845 176.300 -0.526 0.000 1.024 31 R CA 0.689 56.445 56.100 -0.573 0.000 1.053 31 R CB 0.357 29.924 30.300 -1.221 0.000 0.987 31 R HN 0.506 nan 8.270 nan 0.000 0.493 32 Y N -0.515 119.801 120.300 0.027 0.000 2.536 32 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 32 Y C -0.397 175.515 175.900 0.021 0.000 1.000 32 Y CA -1.571 56.542 58.100 0.022 0.000 1.051 32 Y CB 1.775 40.248 38.460 0.021 0.000 1.259 32 Y HN -0.083 nan 8.280 nan 0.000 0.468 33 A N 0.516 123.445 122.820 0.181 0.000 2.386 33 A HA 0.951 5.271 4.320 -0.000 0.000 0.311 33 A C -0.090 177.545 177.584 0.085 0.000 1.068 33 A CA 0.094 52.194 52.037 0.105 0.000 0.743 33 A CB 1.324 20.364 19.000 0.066 0.000 1.258 33 A HN 1.050 nan 8.150 nan 0.000 0.429 34 G N -0.600 108.236 108.800 0.060 0.000 3.008 34 G HA2 0.525 4.485 3.960 -0.000 0.000 0.148 34 G HA3 0.525 4.485 3.960 -0.000 0.000 0.148 34 G C 0.596 175.513 174.900 0.029 0.000 1.184 34 G CA 0.646 45.770 45.100 0.041 0.000 1.087 34 G HN 1.490 nan 8.290 nan 0.000 0.602 35 V N 0.562 120.499 119.914 0.039 0.000 0.711 35 V HA -0.270 3.850 4.120 -0.000 0.000 0.093 35 V C 1.696 177.796 176.094 0.010 0.000 0.879 35 V CA 3.065 65.390 62.300 0.040 0.000 3.106 35 V CB -1.392 30.458 31.823 0.045 0.000 0.272 35 V HN 2.194 nan 8.190 nan 0.000 0.197 36 G N 0.531 109.334 108.800 0.005 0.000 4.613 36 G HA2 0.455 4.415 3.960 -0.000 0.000 0.232 36 G HA3 0.455 4.415 3.960 -0.000 0.000 0.232 36 G C -0.758 174.141 174.900 -0.001 0.000 0.947 36 G CA -0.109 44.964 45.100 -0.046 0.000 0.715 36 G HN 0.486 nan 8.290 nan 0.000 0.518 37 D N 0.561 120.972 120.400 0.018 0.000 2.411 37 D HA 0.345 4.985 4.640 -0.000 0.000 0.251 37 D C 0.558 176.883 176.300 0.041 0.000 1.201 37 D CA -0.093 53.939 54.000 0.054 0.000 0.996 37 D CB 1.702 42.536 40.800 0.056 0.000 1.101 37 D HN 0.029 nan 8.370 nan 0.000 0.504 38 I N 0.982 121.597 120.570 0.074 0.000 2.488 38 I HA 0.443 4.613 4.170 -0.000 0.000 0.299 38 I C 0.463 176.605 176.117 0.042 0.000 0.984 38 I CA -0.479 60.864 61.300 0.070 0.000 1.250 38 I CB 1.239 39.304 38.000 0.108 0.000 1.389 38 I HN 0.260 nan 8.210 nan 0.000 0.488 39 I N 3.252 123.840 120.570 0.029 0.000 3.074 39 I HA 0.412 4.582 4.170 -0.000 0.000 0.310 39 I C -0.944 175.184 176.117 0.017 0.000 1.153 39 I CA -0.957 60.355 61.300 0.019 0.000 0.993 39 I CB 2.805 40.812 38.000 0.011 0.000 1.237 39 I HN 0.470 nan 8.210 nan 0.000 0.443 40 K N 4.091 124.498 120.400 0.012 0.000 2.164 40 K HA 0.688 5.008 4.320 -0.000 0.000 0.258 40 K C -1.530 175.073 176.600 0.007 0.000 0.951 40 K CA -0.275 56.017 56.287 0.009 0.000 0.844 40 K CB 1.450 33.954 32.500 0.006 0.000 1.099 40 K HN 0.450 nan 8.250 nan 0.000 0.435 41 I N 0.831 121.405 120.570 0.006 0.000 2.969 41 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 41 I C -1.265 174.855 176.117 0.004 0.000 1.149 41 I CA -0.132 61.171 61.300 0.004 0.000 1.008 41 I CB 2.628 40.630 38.000 0.003 0.000 1.232 41 I HN 0.630 nan 8.210 nan 0.000 0.435 42 T N 5.686 120.242 114.554 0.003 0.000 2.921 42 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 42 T C -1.042 173.660 174.700 0.003 0.000 1.013 42 T CA -0.549 61.553 62.100 0.003 0.000 0.990 42 T CB 0.518 69.387 68.868 0.003 0.000 1.023 42 T HN 0.251 nan 8.240 nan 0.000 0.447 43 I N 5.654 126.226 120.570 0.003 0.000 2.505 43 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 43 I C 1.273 177.392 176.117 0.002 0.000 1.104 43 I CA 0.006 61.307 61.300 0.003 0.000 1.387 43 I CB 0.835 38.837 38.000 0.004 0.000 1.404 43 I HN 0.637 nan 8.210 nan 0.000 0.528 44 K N 4.440 124.841 120.400 0.002 0.000 2.355 44 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 44 K C 0.868 177.468 176.600 0.000 0.000 1.039 44 K CA 0.162 56.449 56.287 0.001 0.000 1.075 44 K CB 1.381 33.882 32.500 0.001 0.000 0.870 44 K HN 0.526 nan 8.250 nan 0.000 0.540 45 E N 0.175 120.375 120.200 0.000 0.000 3.275 45 E HA 0.258 4.608 4.350 -0.000 0.000 0.182 45 E C -0.432 176.168 176.600 -0.001 0.000 1.217 45 E CA 0.506 56.905 56.400 -0.001 0.000 1.276 45 E CB 0.340 30.038 29.700 -0.003 0.000 1.980 45 E HN 0.011 nan 8.360 nan 0.000 0.516 46 A N 1.101 123.921 122.820 0.001 0.000 2.437 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.686 46 A C -0.289 177.295 177.584 0.000 0.000 0.152 46 A CA 0.564 52.602 52.037 0.002 0.000 0.079 46 A CB -1.029 17.973 19.000 0.004 0.000 3.971 46 A HN 0.228 nan 8.150 nan 0.000 0.548 47 I N 3.765 124.336 120.570 0.002 0.000 2.707 47 I HA 0.586 4.756 4.170 -0.000 0.000 0.309 47 I C -0.834 175.284 176.117 0.001 0.000 1.001 47 I CA -1.771 59.528 61.300 -0.001 0.000 1.129 47 I CB 1.206 39.205 38.000 -0.002 0.000 1.308 47 I HN 0.571 nan 8.210 nan 0.000 0.466 48 P HA -0.181 nan 4.420 nan 0.000 0.206 48 P C 1.429 178.731 177.300 0.003 0.000 1.142 48 P CA 1.292 64.393 63.100 0.001 0.000 0.946 48 P CB 0.016 31.715 31.700 -0.001 0.000 0.777 49 R N -0.000 120.502 120.500 0.004 0.000 1.860 49 R HA 0.057 4.397 4.340 -0.000 0.000 0.139 49 R C 0.987 177.293 176.300 0.009 0.000 0.745 49 R CA 1.698 57.801 56.100 0.007 0.000 1.556 49 R CB -1.417 28.888 30.300 0.008 0.000 0.584 49 R HN 0.363 nan 8.270 nan 0.000 0.653 50 G N 1.034 109.842 108.800 0.013 0.000 3.016 50 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.518 50 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.518 50 G C 0.415 175.324 174.900 0.015 0.000 1.586 50 G CA 0.366 45.476 45.100 0.017 0.000 1.051 50 G HN 0.459 nan 8.290 nan 0.000 0.572 51 K N -0.251 120.159 120.400 0.017 0.000 2.031 51 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 51 K C 1.894 178.501 176.600 0.012 0.000 1.049 51 K CA 1.894 58.190 56.287 0.014 0.000 0.939 51 K CB -0.665 31.844 32.500 0.015 0.000 0.717 51 K HN 1.309 nan 8.250 nan 0.000 0.438 52 V N -0.240 119.682 119.914 0.013 0.000 3.336 52 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 52 V C -0.278 175.821 176.094 0.008 0.000 1.088 52 V CA -0.710 61.596 62.300 0.010 0.000 1.033 52 V CB 1.531 33.360 31.823 0.011 0.000 1.181 52 V HN 0.380 nan 8.190 nan 0.000 0.449 53 K N 0.045 120.449 120.400 0.007 0.000 2.430 53 K HA 0.577 4.897 4.320 -0.000 0.000 0.268 53 K C -0.948 175.654 176.600 0.004 0.000 1.043 53 K CA -1.205 55.085 56.287 0.005 0.000 0.899 53 K CB 1.409 33.911 32.500 0.004 0.000 1.472 53 K HN 0.525 nan 8.250 nan 0.000 0.451 54 K N -0.101 120.301 120.400 0.003 0.000 2.336 54 K HA 0.071 4.391 4.320 -0.000 0.000 0.262 54 K C 0.842 177.443 176.600 0.002 0.000 0.992 54 K CA 1.423 57.711 56.287 0.002 0.000 0.927 54 K CB 0.345 32.846 32.500 0.001 0.000 0.956 54 K HN 0.953 nan 8.250 nan 0.000 0.495 55 G N 1.828 110.629 108.800 0.002 0.000 2.205 55 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.269 55 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.269 55 G C -0.006 174.896 174.900 0.003 0.000 0.977 55 G CA 0.666 45.767 45.100 0.002 0.000 0.652 55 G HN 0.661 nan 8.290 nan 0.000 0.539 56 D N -0.493 119.909 120.400 0.003 0.000 2.400 56 D HA 0.456 5.096 4.640 -0.000 0.000 0.238 56 D C 0.401 176.704 176.300 0.004 0.000 1.157 56 D CA 0.236 54.238 54.000 0.004 0.000 0.889 56 D CB 1.535 42.338 40.800 0.005 0.000 1.199 56 D HN 0.152 nan 8.370 nan 0.000 0.436 57 V N 2.836 122.753 119.914 0.004 0.000 2.577 57 V HA 0.603 4.723 4.120 -0.000 0.000 0.303 57 V C 0.176 176.273 176.094 0.006 0.000 1.042 57 V CA -0.456 61.847 62.300 0.004 0.000 0.872 57 V CB 1.213 33.037 31.823 0.003 0.000 0.998 57 V HN 0.468 nan 8.190 nan 0.000 0.423 58 L N 2.747 123.974 121.223 0.007 0.000 2.852 58 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 58 L C -0.971 175.907 176.870 0.012 0.000 1.033 58 L CA -1.302 53.544 54.840 0.010 0.000 1.029 58 L CB 1.496 43.562 42.059 0.011 0.000 1.598 58 L HN 0.306 nan 8.230 nan 0.000 0.358 59 K N -0.106 120.305 120.400 0.017 0.000 2.313 59 K HA 0.962 5.281 4.320 -0.000 0.000 0.235 59 K C -1.059 175.552 176.600 0.018 0.000 1.035 59 K CA -0.654 55.646 56.287 0.022 0.000 0.868 59 K CB 2.258 34.779 32.500 0.035 0.000 1.232 59 K HN 0.825 nan 8.250 nan 0.000 0.459 60 A N 0.181 123.009 122.820 0.014 0.000 2.586 60 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 60 A C -1.636 175.923 177.584 -0.042 0.000 1.062 60 A CA -0.739 51.289 52.037 -0.015 0.000 0.666 60 A CB 1.119 20.104 19.000 -0.025 0.000 1.281 60 A HN 0.273 nan 8.150 nan 0.000 0.421 61 V N 0.504 120.342 119.914 -0.127 0.000 2.513 61 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 61 V C 0.205 176.192 176.094 -0.178 0.000 1.035 61 V CA -0.840 61.331 62.300 -0.215 0.000 0.889 61 V CB 1.463 32.950 31.823 -0.559 0.000 0.988 61 V HN 0.725 nan 8.190 nan 0.000 0.440 62 V N 4.631 124.468 119.914 -0.129 0.000 2.521 62 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 62 V C 0.921 176.922 176.094 -0.155 0.000 1.034 62 V CA 0.357 62.592 62.300 -0.108 0.000 1.045 62 V CB 1.270 33.060 31.823 -0.056 0.000 0.974 62 V HN 0.752 nan 8.190 nan 0.000 0.480 63 V N 5.173 124.981 119.914 -0.176 0.000 3.212 63 V HA 0.257 4.377 4.120 -0.000 0.000 0.244 63 V C 0.849 176.773 176.094 -0.283 0.000 1.151 63 V CA 0.808 62.977 62.300 -0.218 0.000 1.119 63 V CB 0.260 31.949 31.823 -0.224 0.000 0.838 63 V HN 0.801 nan 8.190 nan 0.000 0.470 64 R N -0.019 120.298 120.500 -0.306 0.000 2.604 64 R HA 0.568 4.908 4.340 -0.000 0.000 0.281 64 R C -0.840 175.376 176.300 -0.141 0.000 1.020 64 R CA -0.073 55.740 56.100 -0.478 0.000 0.899 64 R CB 2.261 32.088 30.300 -0.787 0.000 1.205 64 R HN 0.316 nan 8.270 nan 0.000 0.450 65 T N -1.229 113.369 114.554 0.074 0.000 2.909 65 T HA 0.236 4.586 4.350 -0.000 0.000 0.299 65 T C 0.422 175.234 174.700 0.188 0.000 1.073 65 T CA -0.908 61.254 62.100 0.103 0.000 0.999 65 T CB 2.107 71.020 68.868 0.075 0.000 1.098 65 T HN 0.510 nan 8.240 nan 0.000 0.477 66 K N 1.326 121.791 120.400 0.109 0.000 2.366 66 K HA 0.216 4.536 4.320 -0.000 0.000 0.198 66 K C 1.835 178.464 176.600 0.048 0.000 1.044 66 K CA 0.928 57.270 56.287 0.092 0.000 0.973 66 K CB -0.166 32.368 32.500 0.057 0.000 0.767 66 K HN 0.442 nan 8.250 nan 0.000 0.475 67 K N -0.257 120.163 120.400 0.034 0.000 2.007 67 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 67 K C 1.130 177.734 176.600 0.007 0.000 1.047 67 K CA 1.554 57.841 56.287 -0.000 0.000 0.937 67 K CB -0.287 32.196 32.500 -0.027 0.000 0.718 67 K HN 0.371 nan 8.250 nan 0.000 0.438 68 G N -1.069 107.755 108.800 0.041 0.000 2.214 68 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.200 68 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.200 68 G C -0.957 173.972 174.900 0.050 0.000 1.126 68 G CA -0.189 44.936 45.100 0.042 0.000 1.284 68 G HN 0.234 nan 8.290 nan 0.000 0.493 69 V N 0.348 120.270 119.914 0.014 0.000 2.901 69 V HA 0.599 4.719 4.120 -0.000 0.000 0.260 69 V C -0.077 176.016 176.094 -0.002 0.000 1.836 69 V CA 0.141 62.454 62.300 0.020 0.000 0.909 69 V CB 1.845 33.696 31.823 0.047 0.000 1.378 69 V HN 1.086 nan 8.190 nan 0.000 0.442 70 R N 1.446 121.949 120.500 0.004 0.000 4.480 70 R HA 0.475 4.815 4.340 -0.000 0.000 0.131 70 R C 0.988 177.290 176.300 0.003 0.000 1.015 70 R CA 0.326 56.424 56.100 -0.003 0.000 0.941 70 R CB -0.058 30.241 30.300 -0.002 0.000 1.426 70 R HN 0.748 nan 8.270 nan 0.000 0.435 71 R N -0.649 119.857 120.500 0.009 0.000 1.478 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.042 71 R C -1.696 174.609 176.300 0.008 0.000 0.955 71 R CA 2.017 58.125 56.100 0.012 0.000 1.937 71 R CB -2.889 27.421 30.300 0.016 0.000 0.236 71 R HN 0.389 nan 8.270 nan 0.000 0.725 72 P HA 0.310 nan 4.420 nan 0.000 0.352 72 P C -0.158 177.143 177.300 0.000 0.000 1.163 72 P CA 0.361 63.464 63.100 0.004 0.000 0.775 72 P CB 0.571 32.274 31.700 0.005 0.000 1.524 73 D N -0.712 119.688 120.400 -0.000 0.000 3.923 73 D HA -0.345 4.294 4.640 -0.000 0.000 0.206 73 D C 0.985 177.283 176.300 -0.005 0.000 1.817 73 D CA 3.339 57.337 54.000 -0.002 0.000 1.598 73 D CB -1.545 39.253 40.800 -0.003 0.000 1.064 73 D HN 0.875 nan 8.370 nan 0.000 0.818 74 G N -1.275 107.521 108.800 -0.006 0.000 2.480 74 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.193 74 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.193 74 G C 0.358 175.250 174.900 -0.013 0.000 1.004 74 G CA 0.777 45.871 45.100 -0.009 0.000 0.696 74 G HN 0.753 nan 8.290 nan 0.000 0.478 75 S N -0.576 115.115 115.700 -0.015 0.000 2.598 75 S HA 0.557 5.027 4.470 -0.000 0.000 0.256 75 S C 0.149 174.733 174.600 -0.028 0.000 1.350 75 S CA 0.541 58.727 58.200 -0.023 0.000 0.984 75 S CB 1.808 64.993 63.200 -0.024 0.000 0.930 75 S HN 0.998 nan 8.310 nan 0.000 0.577 76 V N 1.152 121.041 119.914 -0.041 0.000 2.932 76 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 76 V C -1.225 174.816 176.094 -0.088 0.000 1.147 76 V CA -0.578 61.690 62.300 -0.053 0.000 0.951 76 V CB 1.855 33.650 31.823 -0.048 0.000 1.031 76 V HN 0.658 nan 8.190 nan 0.000 0.426 77 I N 4.389 124.888 120.570 -0.118 0.000 2.389 77 I HA 0.567 4.737 4.170 -0.000 0.000 0.288 77 I C 0.229 176.167 176.117 -0.298 0.000 0.999 77 I CA -0.067 61.093 61.300 -0.233 0.000 1.129 77 I CB 1.520 39.357 38.000 -0.271 0.000 1.288 77 I HN 0.513 nan 8.210 nan 0.000 0.444 78 R N 5.298 125.601 120.500 -0.329 0.000 2.720 78 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 78 R C -1.342 174.674 176.300 -0.473 0.000 0.991 78 R CA -0.763 55.181 56.100 -0.260 0.000 1.010 78 R CB 1.588 31.821 30.300 -0.112 0.000 1.141 78 R HN 0.265 nan 8.270 nan 0.000 0.494 79 F N -0.397 119.548 119.950 -0.009 0.000 2.563 79 F HA 0.192 4.718 4.527 -0.000 0.000 0.316 79 F C 0.895 176.691 175.800 -0.006 0.000 1.076 79 F CA -0.853 57.144 58.000 -0.006 0.000 0.921 79 F CB 1.671 40.668 39.000 -0.005 0.000 1.209 79 F HN 0.459 nan 8.300 nan 0.000 0.462 80 D N 1.095 121.608 120.400 0.188 0.000 2.389 80 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 80 D C 0.609 176.961 176.300 0.086 0.000 0.974 80 D CA 1.049 55.110 54.000 0.101 0.000 0.923 80 D CB 0.062 40.907 40.800 0.076 0.000 0.892 80 D HN 0.657 nan 8.370 nan 0.000 0.518 81 G N -1.090 107.774 108.800 0.107 0.000 2.646 81 G HA2 0.330 4.290 3.960 -0.000 0.000 0.291 81 G HA3 0.330 4.290 3.960 -0.000 0.000 0.291 81 G C -1.076 173.844 174.900 0.034 0.000 1.445 81 G CA -0.794 44.339 45.100 0.054 0.000 0.814 81 G HN -0.158 nan 8.290 nan 0.000 0.495 82 N N -0.209 118.497 118.700 0.009 0.000 2.492 82 N HA 0.779 5.519 4.740 -0.000 0.000 0.289 82 N C -0.245 175.241 175.510 -0.040 0.000 1.133 82 N CA 0.175 53.216 53.050 -0.014 0.000 0.961 82 N CB 1.996 40.483 38.487 -0.000 0.000 1.186 82 N HN 1.053 nan 8.380 nan 0.000 0.493 83 A N 0.058 122.837 122.820 -0.069 0.000 2.590 83 A HA 0.549 4.869 4.320 -0.000 0.000 0.296 83 A C -0.746 176.782 177.584 -0.093 0.000 1.050 83 A CA -0.834 51.158 52.037 -0.076 0.000 0.697 83 A CB 0.118 19.063 19.000 -0.092 0.000 1.277 83 A HN 0.832 nan 8.150 nan 0.000 0.411 84 C N -0.224 119.032 119.300 -0.073 0.000 3.108 84 C HA 0.959 5.419 4.460 -0.000 0.000 0.321 84 C C -0.687 174.254 174.990 -0.083 0.000 1.357 84 C CA -0.840 58.127 59.018 -0.086 0.000 1.562 84 C CB 0.999 28.703 27.740 -0.059 0.000 2.003 84 C HN 1.026 nan 8.230 nan 0.000 0.460 85 V N 2.096 121.947 119.914 -0.105 0.000 2.444 85 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 85 V C -0.043 176.015 176.094 -0.060 0.000 1.022 85 V CA -0.306 61.941 62.300 -0.089 0.000 0.850 85 V CB 1.437 33.181 31.823 -0.132 0.000 0.992 85 V HN 0.837 nan 8.190 nan 0.000 0.426 86 L N 5.945 127.151 121.223 -0.028 0.000 2.455 86 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 86 L C -0.388 176.485 176.870 0.005 0.000 1.174 86 L CA 0.241 55.076 54.840 -0.008 0.000 0.869 86 L CB 0.473 42.533 42.059 0.002 0.000 1.130 86 L HN 0.454 nan 8.230 nan 0.000 0.474 87 L N 3.222 124.456 121.223 0.018 0.000 2.330 87 L HA 0.371 4.710 4.340 -0.000 0.000 0.271 87 L C 0.091 176.981 176.870 0.034 0.000 1.013 87 L CA -0.717 54.148 54.840 0.042 0.000 0.816 87 L CB 1.891 43.995 42.059 0.075 0.000 1.287 87 L HN 0.531 nan 8.230 nan 0.000 0.435 88 N N 0.847 119.567 118.700 0.035 0.000 2.492 88 N HA -0.037 4.703 4.740 -0.000 0.000 0.262 88 N C 0.806 176.330 175.510 0.024 0.000 1.202 88 N CA 0.207 53.271 53.050 0.024 0.000 0.926 88 N CB 0.629 39.128 38.487 0.020 0.000 1.078 88 N HN 0.613 nan 8.380 nan 0.000 0.454 89 N N 2.229 120.939 118.700 0.018 0.000 2.069 89 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 89 N C 0.601 176.119 175.510 0.014 0.000 1.031 89 N CA 0.947 54.007 53.050 0.016 0.000 0.852 89 N CB 0.073 38.567 38.487 0.011 0.000 1.018 89 N HN 0.594 nan 8.380 nan 0.000 0.423 90 N N -0.432 118.274 118.700 0.011 0.000 2.415 90 N HA 0.029 4.769 4.740 -0.000 0.000 0.176 90 N C 0.070 175.583 175.510 0.005 0.000 1.042 90 N CA 0.617 53.671 53.050 0.007 0.000 0.902 90 N CB 0.494 38.984 38.487 0.004 0.000 0.986 90 N HN 0.076 nan 8.380 nan 0.000 0.447 91 S N 0.711 116.417 115.700 0.008 0.000 2.843 91 S HA 0.163 4.633 4.470 -0.000 0.000 0.249 91 S C 0.119 174.724 174.600 0.009 0.000 1.047 91 S CA -0.484 57.718 58.200 0.003 0.000 1.042 91 S CB 1.274 64.475 63.200 0.001 0.000 0.936 91 S HN 0.085 nan 8.310 nan 0.000 0.531 92 E N 1.516 121.730 120.200 0.023 0.000 3.521 92 E HA -0.303 4.047 4.350 -0.000 0.000 0.371 92 E C 0.167 176.806 176.600 0.065 0.000 1.564 92 E CA 1.310 57.743 56.400 0.056 0.000 1.834 92 E CB -0.943 28.782 29.700 0.042 0.000 1.742 92 E HN 0.514 nan 8.360 nan 0.000 0.445 93 Q N 0.314 120.171 119.800 0.096 0.000 3.192 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.031 93 Q C -2.526 173.521 176.000 0.079 0.000 1.686 93 Q CA 1.092 56.947 55.803 0.086 0.000 0.259 93 Q CB -0.221 28.536 28.738 0.032 0.000 0.583 93 Q HN 0.307 nan 8.270 nan 0.000 0.322 94 P HA -0.021 nan 4.420 nan 0.000 0.268 94 P C 0.262 177.576 177.300 0.023 0.000 1.204 94 P CA -0.086 63.040 63.100 0.044 0.000 0.768 94 P CB 0.716 32.433 31.700 0.028 0.000 0.842 95 I N 3.432 124.011 120.570 0.016 0.000 2.480 95 I HA 0.109 4.279 4.170 -0.000 0.000 0.251 95 I C 1.327 177.447 176.117 0.005 0.000 1.124 95 I CA 0.720 62.026 61.300 0.011 0.000 1.444 95 I CB -1.020 36.988 38.000 0.013 0.000 1.098 95 I HN 0.418 nan 8.210 nan 0.000 0.428 96 G N -0.502 108.298 108.800 -0.001 0.000 2.744 96 G HA2 0.213 4.173 3.960 -0.000 0.000 0.257 96 G HA3 0.213 4.173 3.960 -0.000 0.000 0.257 96 G C 0.700 175.587 174.900 -0.023 0.000 1.244 96 G CA 0.608 45.703 45.100 -0.009 0.000 0.916 96 G HN 0.441 nan 8.290 nan 0.000 0.564 97 T N -3.652 110.880 114.554 -0.036 0.000 3.080 97 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 97 T C 0.610 175.259 174.700 -0.086 0.000 0.926 97 T CA -0.282 61.792 62.100 -0.043 0.000 0.883 97 T CB 0.463 69.320 68.868 -0.018 0.000 1.194 97 T HN 0.369 nan 8.240 nan 0.000 0.541 98 R N 0.369 120.779 120.500 -0.150 0.000 2.750 98 R HA 0.741 5.081 4.340 -0.000 0.000 0.281 98 R C -1.456 174.489 176.300 -0.591 0.000 0.972 98 R CA -0.945 54.969 56.100 -0.311 0.000 0.912 98 R CB 1.496 31.629 30.300 -0.280 0.000 1.187 98 R HN 0.176 nan 8.270 nan 0.000 0.464 99 I N 1.554 121.722 120.570 -0.670 0.000 2.648 99 I HA 0.522 4.692 4.170 -0.000 0.000 0.304 99 I C -0.622 174.924 176.117 -0.950 0.000 1.009 99 I CA -0.837 60.047 61.300 -0.693 0.000 1.114 99 I CB 1.114 38.926 38.000 -0.313 0.000 1.293 99 I HN 0.410 nan 8.210 nan 0.000 0.449 100 F N 2.146 122.073 119.950 -0.037 0.000 2.577 100 F HA 0.748 5.275 4.527 0.000 0.000 0.318 100 F C 0.771 176.544 175.800 -0.045 0.000 1.065 100 F CA -0.654 57.326 58.000 -0.033 0.000 0.929 100 F CB 1.639 40.621 39.000 -0.029 0.000 1.237 100 F HN 0.711 nan 8.300 nan 0.000 0.468 101 G N 1.979 110.880 108.800 0.169 0.000 2.888 101 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.441 101 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.441 101 G C -3.021 171.900 174.900 0.034 0.000 1.461 101 G CA -1.227 43.921 45.100 0.080 0.000 0.897 101 G HN 0.508 nan 8.290 nan 0.000 0.547 102 P HA 0.561 nan 4.420 nan 0.000 0.277 102 P C 0.340 177.630 177.300 -0.016 0.000 1.276 102 P CA 0.589 63.729 63.100 0.067 0.000 0.788 102 P CB 1.291 33.108 31.700 0.195 0.000 1.114 103 V N -4.004 115.921 119.914 0.019 0.000 3.103 103 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 103 V C -0.409 175.736 176.094 0.085 0.000 1.322 103 V CA -0.659 61.621 62.300 -0.034 0.000 1.063 103 V CB 1.176 32.955 31.823 -0.073 0.000 1.090 103 V HN 0.782 nan 8.190 nan 0.000 0.462 104 T N -0.747 113.849 114.554 0.071 0.000 2.948 104 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 104 T C 0.908 175.648 174.700 0.066 0.000 1.019 104 T CA -0.193 61.977 62.100 0.116 0.000 1.013 104 T CB 1.599 70.564 68.868 0.161 0.000 1.117 104 T HN 1.182 nan 8.240 nan 0.000 0.533 105 R N 0.407 120.946 120.500 0.064 0.000 2.316 105 R HA 0.005 4.345 4.340 -0.000 0.000 0.202 105 R C 0.665 176.996 176.300 0.052 0.000 1.029 105 R CA 0.885 57.015 56.100 0.050 0.000 1.018 105 R CB -0.774 29.551 30.300 0.041 0.000 0.888 105 R HN 0.664 nan 8.270 nan 0.000 0.471 106 E N 0.754 120.988 120.200 0.057 0.000 2.338 106 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 106 E C 0.941 177.585 176.600 0.073 0.000 1.007 106 E CA 0.443 56.878 56.400 0.059 0.000 0.849 106 E CB -0.077 29.658 29.700 0.057 0.000 0.774 106 E HN 0.117 nan 8.360 nan 0.000 0.506 107 L N -0.055 121.207 121.223 0.065 0.000 2.611 107 L HA 0.127 4.467 4.340 -0.000 0.000 0.229 107 L C 1.018 177.977 176.870 0.147 0.000 1.137 107 L CA 0.331 55.226 54.840 0.092 0.000 0.901 107 L CB -0.075 41.984 42.059 -0.000 0.000 1.098 107 L HN -0.169 nan 8.230 nan 0.000 0.456 108 R N -0.516 120.045 120.500 0.102 0.000 4.160 108 R HA 0.122 4.462 4.340 -0.000 0.000 0.216 108 R C 0.134 176.485 176.300 0.084 0.000 2.009 108 R CA 0.105 56.255 56.100 0.084 0.000 1.664 108 R CB -0.735 29.598 30.300 0.054 0.000 1.216 108 R HN 0.172 nan 8.270 nan 0.000 0.648 109 S N 0.103 115.884 115.700 0.136 0.000 2.632 109 S HA 0.106 4.576 4.470 -0.000 0.000 0.271 109 S C 0.741 175.330 174.600 -0.019 0.000 1.260 109 S CA -0.929 57.310 58.200 0.065 0.000 1.010 109 S CB 1.355 64.617 63.200 0.102 0.000 0.965 109 S HN 0.321 nan 8.310 nan 0.000 0.534 110 E N 2.249 122.392 120.200 -0.094 0.000 2.038 110 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 110 E C 1.700 178.196 176.600 -0.172 0.000 1.000 110 E CA 1.103 57.441 56.400 -0.104 0.000 0.803 110 E CB -0.265 29.376 29.700 -0.098 0.000 0.750 110 E HN 0.655 nan 8.360 nan 0.000 0.448 111 K N 0.204 120.379 120.400 -0.376 0.000 2.616 111 K HA -0.054 4.266 4.320 -0.000 0.000 0.192 111 K C 0.634 176.971 176.600 -0.438 0.000 1.031 111 K CA 0.630 56.631 56.287 -0.477 0.000 1.004 111 K CB -0.348 31.757 32.500 -0.658 0.000 0.810 111 K HN 0.190 nan 8.250 nan 0.000 0.497 112 F N -0.248 119.695 119.950 -0.011 0.000 2.815 112 F HA 0.229 4.756 4.527 -0.000 0.000 0.323 112 F C 1.437 177.227 175.800 -0.016 0.000 1.151 112 F CA -0.945 57.046 58.000 -0.015 0.000 1.191 112 F CB 0.521 39.513 39.000 -0.013 0.000 1.069 112 F HN -0.144 nan 8.300 nan 0.000 0.514 113 M N 1.204 120.872 119.600 0.113 0.000 2.132 113 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 113 M C 2.306 178.640 176.300 0.056 0.000 1.065 113 M CA 1.931 57.272 55.300 0.067 0.000 1.122 113 M CB -0.243 32.373 32.600 0.028 0.000 1.365 113 M HN 0.020 nan 8.290 nan 0.000 0.411 114 K N -0.016 120.416 120.400 0.053 0.000 2.127 114 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 114 K C 1.830 178.439 176.600 0.016 0.000 1.047 114 K CA 1.741 58.045 56.287 0.028 0.000 0.927 114 K CB -0.582 31.934 32.500 0.027 0.000 0.716 114 K HN 0.488 nan 8.250 nan 0.000 0.450 115 I N 0.387 120.981 120.570 0.040 0.000 2.830 115 I HA -0.169 4.001 4.170 -0.000 0.000 0.263 115 I C 1.316 177.419 176.117 -0.025 0.000 1.230 115 I CA 0.659 61.954 61.300 -0.008 0.000 1.480 115 I CB 0.094 38.083 38.000 -0.017 0.000 1.095 115 I HN 0.283 nan 8.210 nan 0.000 0.455 116 I N -3.471 117.102 120.570 0.006 0.000 3.081 116 I HA 0.063 4.233 4.170 -0.000 0.000 0.274 116 I C 2.198 178.313 176.117 -0.004 0.000 1.178 116 I CA 0.746 62.047 61.300 0.002 0.000 1.460 116 I CB -0.677 37.338 38.000 0.024 0.000 1.137 116 I HN -0.188 nan 8.210 nan 0.000 0.443 117 S N 1.381 117.079 115.700 -0.003 0.000 2.368 117 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 117 S C 1.415 176.002 174.600 -0.020 0.000 1.029 117 S CA 0.965 59.160 58.200 -0.007 0.000 0.988 117 S CB -0.425 62.773 63.200 -0.004 0.000 0.838 117 S HN 0.255 nan 8.310 nan 0.000 0.462 118 L N 1.249 122.450 121.223 -0.037 0.000 2.386 118 L HA 0.304 4.644 4.340 -0.000 0.000 0.164 118 L C 1.003 177.836 176.870 -0.061 0.000 1.119 118 L CA 1.083 55.885 54.840 -0.063 0.000 2.312 118 L CB -1.365 40.632 42.059 -0.103 0.000 2.344 118 L HN 0.372 nan 8.230 nan 0.000 0.715 119 A N -0.434 122.329 122.820 -0.095 0.000 1.446 119 A HA -0.120 4.200 4.320 -0.000 0.000 0.246 119 A C -1.381 176.186 177.584 -0.029 0.000 0.985 119 A CA 0.173 52.168 52.037 -0.071 0.000 0.553 119 A CB -1.614 17.353 19.000 -0.055 0.000 1.493 119 A HN 0.557 nan 8.150 nan 0.000 0.195 120 P HA -0.134 nan 4.420 nan 0.000 0.215 120 P C 0.661 177.974 177.300 0.021 0.000 1.157 120 P CA 1.962 65.071 63.100 0.016 0.000 0.874 120 P CB 0.290 32.015 31.700 0.041 0.000 0.790 121 E N -1.978 118.238 120.200 0.028 0.000 2.431 121 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 121 E C -0.446 176.180 176.600 0.044 0.000 0.953 121 E CA -1.063 55.361 56.400 0.039 0.000 0.810 121 E CB 2.113 31.846 29.700 0.055 0.000 1.369 121 E HN -0.318 nan 8.360 nan 0.000 0.440 122 V N 0.000 119.944 119.914 0.050 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.332 62.300 0.053 0.000 1.235 122 V CB 0.000 31.869 31.823 0.077 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556