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 1kl3_1_C DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYV TARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.523 177.584 -0.101 0.000 1.274 15 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 15 A CB 0.000 18.889 19.000 -0.186 0.000 0.831 16 G N -0.431 108.294 108.800 -0.125 0.000 2.448 16 G HA2 0.125 2.558 3.960 -2.545 0.000 0.218 16 G HA3 0.125 2.558 3.960 -2.545 0.000 0.218 16 G C 1.063 175.843 174.900 -0.200 0.000 1.135 16 G CA 1.444 46.496 45.100 -0.080 0.000 0.784 16 G HN 0.600 nan 8.290 nan 0.000 0.543 17 I N 0.742 121.059 120.570 -0.421 0.000 2.480 17 I HA -0.004 2.639 4.170 -2.545 0.000 0.251 17 I C 1.039 177.106 176.117 -0.083 0.000 1.124 17 I CA 0.266 61.382 61.300 -0.307 0.000 1.444 17 I CB -0.251 37.371 38.000 -0.631 0.000 1.098 17 I HN -0.088 nan 8.210 nan 0.000 0.428 18 T N 1.726 116.169 114.554 -0.185 0.000 2.928 18 T HA 0.412 3.235 4.350 -2.545 0.000 0.305 18 T C 0.359 174.970 174.700 -0.148 0.000 1.035 18 T CA 0.801 62.794 62.100 -0.178 0.000 1.145 18 T CB 0.747 69.516 68.868 -0.165 0.000 0.963 18 T HN 0.661 nan 8.240 nan 0.000 0.545 19 G N 2.599 111.278 108.800 -0.201 0.000 2.291 19 G HA2 0.244 2.677 3.960 -2.545 0.000 0.249 19 G HA3 0.244 2.677 3.960 -2.545 0.000 0.249 19 G C -0.959 173.726 174.900 -0.358 0.000 1.340 19 G CA -0.792 44.144 45.100 -0.274 0.000 1.017 19 G HN 0.732 nan 8.290 nan 0.000 0.470 20 T N 0.377 114.639 114.554 -0.487 0.000 2.823 20 T HA 0.648 3.471 4.350 -2.545 0.000 0.279 20 T C -1.345 172.878 174.700 -0.795 0.000 0.998 20 T CA 0.073 61.851 62.100 -0.536 0.000 0.994 20 T CB 1.418 70.014 68.868 -0.453 0.000 0.960 20 T HN 0.496 nan 8.240 nan 0.000 0.448 21 W N 1.541 122.514 121.300 -0.545 0.000 2.936 21 W HA 0.641 3.773 4.660 -2.548 0.000 0.338 21 W C -1.300 175.036 176.519 -0.305 0.000 1.121 21 W CA -0.896 56.288 57.345 -0.269 0.000 1.209 21 W CB 1.322 30.783 29.460 0.002 0.000 1.420 21 W HN 0.593 nan 8.180 nan 0.000 0.516 22 Y N 2.543 123.139 120.300 0.492 0.000 2.462 22 Y HA 0.320 3.341 4.550 -2.548 0.000 0.346 22 Y C 0.510 176.633 175.900 0.371 0.000 0.976 22 Y CA -1.217 57.099 58.100 0.359 0.000 1.044 22 Y CB 1.427 39.992 38.460 0.174 0.000 1.230 22 Y HN 0.432 nan 8.280 nan 0.000 0.455 23 N N 0.701 119.616 118.700 0.358 0.000 2.538 23 N HA 0.102 3.314 4.740 -2.545 0.000 0.292 23 N C 0.416 175.987 175.510 0.100 0.000 1.262 23 N CA -0.671 52.395 53.050 0.027 0.000 0.976 23 N CB 0.593 38.889 38.487 -0.318 0.000 1.161 23 N HN 0.590 nan 8.380 nan 0.000 0.598 24 Q N -0.328 119.499 119.800 0.044 0.000 2.389 24 Q HA 0.145 2.958 4.340 -2.545 0.000 0.204 24 Q C 1.436 177.470 176.000 0.058 0.000 0.944 24 Q CA 0.832 56.670 55.803 0.057 0.000 0.908 24 Q CB -0.354 28.413 28.738 0.047 0.000 1.002 24 Q HN 0.655 nan 8.270 nan 0.000 0.493 25 L N -0.048 121.214 121.223 0.065 0.000 2.591 25 L HA 0.232 3.045 4.340 -2.545 0.000 0.228 25 L C 0.990 177.909 176.870 0.081 0.000 1.133 25 L CA 0.608 55.488 54.840 0.067 0.000 0.880 25 L CB -0.125 41.977 42.059 0.071 0.000 1.033 25 L HN 0.451 nan 8.230 nan 0.000 0.450 26 G N -1.120 107.743 108.800 0.105 0.000 2.192 26 G HA2 -0.216 2.216 3.960 -2.545 0.000 0.193 26 G HA3 -0.216 2.217 3.960 -2.545 0.000 0.193 26 G C 0.283 175.271 174.900 0.146 0.000 0.999 26 G CA -0.003 45.164 45.100 0.112 0.000 0.659 26 G HN 0.257 nan 8.290 nan 0.000 0.503 27 S N 0.322 116.120 115.700 0.164 0.000 2.652 27 S HA 0.758 3.701 4.470 -2.545 0.000 0.270 27 S C 0.171 174.840 174.600 0.115 0.000 1.243 27 S CA 0.383 58.654 58.200 0.118 0.000 0.999 27 S CB 1.641 64.932 63.200 0.151 0.000 0.973 27 S HN 0.446 nan 8.310 nan 0.000 0.544 28 T N 2.173 116.685 114.554 -0.069 0.000 2.900 28 T HA 0.575 3.398 4.350 -2.545 0.000 0.295 28 T C -1.534 173.015 174.700 -0.252 0.000 1.044 28 T CA -0.388 61.658 62.100 -0.089 0.000 0.995 28 T CB 1.044 69.888 68.868 -0.041 0.000 1.072 28 T HN 0.420 nan 8.240 nan 0.000 0.473 29 F N 3.071 122.780 119.950 -0.401 0.000 2.539 29 F HA 0.762 3.769 4.527 -2.534 0.000 0.318 29 F C -1.845 173.760 175.800 -0.324 0.000 1.135 29 F CA -1.810 55.912 58.000 -0.462 0.000 0.915 29 F CB 0.682 39.300 39.000 -0.637 0.000 1.176 29 F HN 0.447 nan 8.300 nan 0.000 0.440 30 I N 6.908 127.254 120.570 -0.373 0.000 2.406 30 I HA 0.609 3.252 4.170 -2.545 0.000 0.290 30 I C -1.105 174.691 176.117 -0.534 0.000 0.999 30 I CA -0.950 60.109 61.300 -0.402 0.000 1.124 30 I CB 1.867 39.724 38.000 -0.238 0.000 1.289 30 I HN 0.513 nan 8.210 nan 0.000 0.441 31 V N 5.191 124.746 119.914 -0.598 0.000 2.971 31 V HA 0.588 3.180 4.120 -2.545 0.000 0.309 31 V C -0.732 175.136 176.094 -0.377 0.000 1.130 31 V CA -0.061 61.875 62.300 -0.605 0.000 0.964 31 V CB 2.739 33.951 31.823 -1.017 0.000 1.029 31 V HN 0.728 nan 8.190 nan 0.000 0.427 32 T N 5.264 119.651 114.554 -0.279 0.000 2.792 32 T HA 0.696 3.519 4.350 -2.545 0.000 0.280 32 T C -0.226 174.358 174.700 -0.194 0.000 0.990 32 T CA 0.102 62.079 62.100 -0.205 0.000 0.960 32 T CB 1.385 70.172 68.868 -0.136 0.000 0.939 32 T HN 1.106 nan 8.240 nan 0.000 0.439 33 A N 2.973 125.660 122.820 -0.221 0.000 2.294 33 A HA 0.687 3.480 4.320 -2.545 0.000 0.316 33 A C 0.835 178.416 177.584 -0.005 0.000 1.359 33 A CA -0.626 51.275 52.037 -0.228 0.000 0.956 33 A CB -0.037 18.617 19.000 -0.576 0.000 1.155 33 A HN 0.925 nan 8.150 nan 0.000 0.544 34 G N 0.718 109.591 108.800 0.122 0.000 2.503 34 G HA2 0.461 2.894 3.960 -2.545 0.000 0.257 34 G HA3 0.461 2.894 3.960 -2.545 0.000 0.257 34 G C 1.027 176.027 174.900 0.168 0.000 1.214 34 G CA 0.104 45.270 45.100 0.110 0.000 0.839 34 G HN 1.261 nan 8.290 nan 0.000 0.559 35 A N 0.891 123.761 122.820 0.083 0.000 2.125 35 A HA -0.024 2.769 4.320 -2.545 0.000 0.219 35 A C 1.736 179.326 177.584 0.011 0.000 1.156 35 A CA 1.824 53.898 52.037 0.063 0.000 0.671 35 A CB -0.110 18.908 19.000 0.030 0.000 0.794 35 A HN 0.641 nan 8.150 nan 0.000 0.459 36 D N -2.653 117.748 120.400 0.002 0.000 2.340 36 D HA 0.305 3.418 4.640 -2.545 0.000 0.217 36 D C 1.077 177.318 176.300 -0.099 0.000 1.081 36 D CA 0.758 54.733 54.000 -0.041 0.000 0.842 36 D CB -0.385 40.405 40.800 -0.017 0.000 0.934 36 D HN 0.660 nan 8.370 nan 0.000 0.511 37 G N -0.537 108.167 108.800 -0.159 0.000 2.179 37 G HA2 -0.107 2.326 3.960 -2.545 0.000 0.220 37 G HA3 -0.107 2.326 3.960 -2.545 0.000 0.220 37 G C 0.453 175.333 174.900 -0.033 0.000 0.990 37 G CA -0.029 44.835 45.100 -0.394 0.000 0.646 37 G HN 0.779 nan 8.290 nan 0.000 0.517 38 A N 0.351 123.235 122.820 0.106 0.000 2.388 38 A HA 0.751 3.544 4.320 -2.545 0.000 0.257 38 A C 0.237 177.944 177.584 0.204 0.000 1.095 38 A CA 0.080 52.200 52.037 0.139 0.000 0.791 38 A CB 0.435 19.479 19.000 0.073 0.000 1.029 38 A HN 0.844 nan 8.150 nan 0.000 0.489 39 L N 2.380 123.693 121.223 0.150 0.000 2.313 39 L HA 0.626 3.439 4.340 -2.545 0.000 0.283 39 L C 0.252 177.125 176.870 0.005 0.000 1.013 39 L CA -0.377 54.487 54.840 0.040 0.000 0.816 39 L CB 2.104 44.191 42.059 0.048 0.000 1.236 39 L HN 0.896 nan 8.230 nan 0.000 0.419 40 T N -0.469 114.048 114.554 -0.062 0.000 2.909 40 T HA 0.927 3.750 4.350 -2.545 0.000 0.299 40 T C -0.234 174.392 174.700 -0.124 0.000 1.073 40 T CA -0.246 61.818 62.100 -0.060 0.000 0.999 40 T CB 2.528 71.374 68.868 -0.037 0.000 1.098 40 T HN 0.886 nan 8.240 nan 0.000 0.477 41 G N 0.838 109.579 108.800 -0.098 0.000 2.441 41 G HA2 0.536 2.969 3.960 -2.545 0.000 0.225 41 G HA3 0.536 2.969 3.960 -2.545 0.000 0.225 41 G C -1.380 173.488 174.900 -0.054 0.000 1.200 41 G CA -0.464 44.560 45.100 -0.127 0.000 0.947 41 G HN 0.943 nan 8.290 nan 0.000 0.484 42 T N -0.049 114.473 114.554 -0.054 0.000 2.916 42 T HA 0.555 3.378 4.350 -2.545 0.000 0.298 42 T C -1.943 172.816 174.700 0.099 0.000 1.031 42 T CA -0.195 61.926 62.100 0.036 0.000 0.993 42 T CB 1.929 70.801 68.868 0.007 0.000 1.045 42 T HN 0.572 nan 8.240 nan 0.000 0.454 43 Y N 2.731 123.084 120.300 0.089 0.000 2.328 43 Y HA 0.620 3.660 4.550 -2.516 0.000 0.337 43 Y C -0.937 175.123 175.900 0.267 0.000 0.966 43 Y CA -0.694 57.499 58.100 0.155 0.000 1.136 43 Y CB 0.965 39.494 38.460 0.116 0.000 1.170 43 Y HN 0.403 nan 8.280 nan 0.000 0.470 44 V N 6.198 126.153 119.914 0.069 0.000 2.409 44 V HA 0.281 2.874 4.120 -2.545 0.000 0.291 44 V C 0.265 176.455 176.094 0.160 0.000 1.020 44 V CA -0.704 61.702 62.300 0.176 0.000 0.848 44 V CB 1.402 33.276 31.823 0.084 0.000 0.990 44 V HN 0.919 nan 8.190 nan 0.000 0.430 45 T N 2.651 117.419 114.554 0.356 0.000 2.701 45 T HA 0.343 3.166 4.350 -2.545 0.000 0.303 45 T C 1.571 176.373 174.700 0.171 0.000 1.030 45 T CA 0.323 62.603 62.100 0.300 0.000 1.010 45 T CB 1.047 70.100 68.868 0.308 0.000 1.007 45 T HN 0.831 nan 8.240 nan 0.000 0.532 46 A N 0.307 123.211 122.820 0.141 0.000 1.978 46 A HA -0.091 2.702 4.320 -2.545 0.000 0.220 46 A C 2.513 180.144 177.584 0.078 0.000 1.170 46 A CA 1.827 53.923 52.037 0.098 0.000 0.636 46 A CB -0.942 18.104 19.000 0.077 0.000 0.810 46 A HN 0.924 nan 8.150 nan 0.000 0.448 47 R N -1.208 119.339 120.500 0.079 0.000 2.193 47 R HA -0.014 2.799 4.340 -2.545 0.000 0.229 47 R C 1.537 177.863 176.300 0.043 0.000 1.110 47 R CA 1.010 57.141 56.100 0.052 0.000 0.988 47 R CB -0.380 29.950 30.300 0.050 0.000 0.871 47 R HN 0.740 nan 8.270 nan 0.000 0.458 48 G N 0.094 108.930 108.800 0.059 0.000 2.175 48 G HA2 -0.388 2.045 3.960 -2.545 0.000 0.265 48 G HA3 -0.388 2.045 3.960 -2.545 0.000 0.265 48 G C -0.090 174.820 174.900 0.016 0.000 0.979 48 G CA 0.660 45.787 45.100 0.044 0.000 0.663 48 G HN 0.523 nan 8.290 nan 0.000 0.533 49 N N -0.453 118.248 118.700 0.001 0.000 2.424 49 N HA 0.525 3.738 4.740 -2.545 0.000 0.257 49 N C 1.730 177.189 175.510 -0.085 0.000 1.250 49 N CA 0.165 53.185 53.050 -0.049 0.000 0.946 49 N CB 0.464 38.914 38.487 -0.063 0.000 1.175 49 N HN 0.283 nan 8.380 nan 0.000 0.477 50 A N 1.143 123.871 122.820 -0.154 0.000 2.015 50 A HA -0.133 2.660 4.320 -2.545 0.000 0.219 50 A C 1.331 178.740 177.584 -0.291 0.000 1.163 50 A CA 1.353 53.281 52.037 -0.181 0.000 0.646 50 A CB -0.371 18.507 19.000 -0.203 0.000 0.806 50 A HN 0.793 nan 8.150 nan 0.000 0.448 51 E N 0.294 120.238 120.200 -0.427 0.000 2.511 51 E HA 0.078 2.901 4.350 -2.545 0.000 0.196 51 E C 1.046 177.579 176.600 -0.112 0.000 1.066 51 E CA 0.717 56.909 56.400 -0.346 0.000 0.871 51 E CB -0.049 29.465 29.700 -0.311 0.000 0.863 51 E HN 0.401 nan 8.360 nan 0.000 0.520 52 S N -0.032 115.635 115.700 -0.055 0.000 2.578 52 S HA 0.229 3.172 4.470 -2.545 0.000 0.231 52 S C 0.286 174.971 174.600 0.143 0.000 0.994 52 S CA -0.414 57.866 58.200 0.134 0.000 0.956 52 S CB 0.381 63.667 63.200 0.145 0.000 0.870 52 S HN 0.095 nan 8.310 nan 0.000 0.494 53 R N 0.865 121.306 120.500 -0.098 0.000 2.407 53 R HA 0.588 3.401 4.340 -2.545 0.000 0.303 53 R C -1.562 174.576 176.300 -0.269 0.000 0.981 53 R CA -0.313 55.778 56.100 -0.015 0.000 0.905 53 R CB 1.057 31.355 30.300 -0.004 0.000 1.099 53 R HN 0.196 nan 8.270 nan 0.000 0.459 54 Y N -0.073 120.327 120.300 0.167 0.000 2.534 54 Y HA 0.237 3.355 4.550 -2.386 0.000 0.345 54 Y C -0.018 175.908 175.900 0.043 0.000 1.031 54 Y CA -1.018 57.139 58.100 0.094 0.000 1.022 54 Y CB 1.699 40.180 38.460 0.035 0.000 1.292 54 Y HN 0.189 nan 8.280 nan 0.000 0.459 55 V N 4.454 124.455 119.914 0.145 0.000 2.715 55 V HA 0.252 2.845 4.120 -2.545 0.000 0.299 55 V C -0.223 175.907 176.094 0.059 0.000 1.054 55 V CA -0.152 62.194 62.300 0.076 0.000 1.077 55 V CB 0.546 32.395 31.823 0.044 0.000 0.972 55 V HN 0.571 nan 8.190 nan 0.000 0.484 56 L N 2.844 124.102 121.223 0.057 0.000 2.370 56 L HA 1.001 3.814 4.340 -2.545 0.000 0.266 56 L C -0.507 176.405 176.870 0.069 0.000 1.002 56 L CA -0.176 54.710 54.840 0.077 0.000 0.818 56 L CB 2.385 44.499 42.059 0.092 0.000 1.325 56 L HN 0.538 nan 8.230 nan 0.000 0.418 57 T N 0.641 115.267 114.554 0.120 0.000 2.916 57 T HA 0.912 3.734 4.350 -2.545 0.000 0.305 57 T C -0.471 174.343 174.700 0.190 0.000 1.119 57 T CA 0.168 62.335 62.100 0.112 0.000 1.008 57 T CB 1.481 70.393 68.868 0.074 0.000 1.129 57 T HN 1.342 nan 8.240 nan 0.000 0.480 58 G N 2.639 111.547 108.800 0.180 0.000 2.570 58 G HA2 0.701 3.134 3.960 -2.545 0.000 0.310 58 G HA3 0.701 3.134 3.960 -2.545 0.000 0.310 58 G C -1.951 173.063 174.900 0.189 0.000 1.266 58 G CA -0.743 44.493 45.100 0.227 0.000 0.825 58 G HN 0.716 nan 8.290 nan 0.000 0.483 59 R N -1.124 119.506 120.500 0.217 0.000 2.774 59 R HA 0.615 3.428 4.340 -2.545 0.000 0.272 59 R C -1.670 174.793 176.300 0.272 0.000 1.000 59 R CA -0.639 55.575 56.100 0.191 0.000 0.906 59 R CB 1.760 32.117 30.300 0.095 0.000 1.227 59 R HN 0.912 nan 8.270 nan 0.000 0.468 60 Y N -2.238 118.095 120.300 0.055 0.000 2.625 60 Y HA 0.429 3.451 4.550 -2.546 0.000 0.338 60 Y C -0.966 174.957 175.900 0.038 0.000 1.123 60 Y CA -1.647 56.486 58.100 0.055 0.000 1.046 60 Y CB 0.955 39.436 38.460 0.036 0.000 1.299 60 Y HN 0.441 nan 8.280 nan 0.000 0.464 61 D N 1.194 121.580 120.400 -0.024 0.000 2.338 61 D HA 0.170 3.283 4.640 -2.545 0.000 0.255 61 D C 0.510 176.660 176.300 -0.251 0.000 1.237 61 D CA 0.363 54.290 54.000 -0.122 0.000 0.883 61 D CB 1.011 41.829 40.800 0.031 0.000 1.087 61 D HN 0.671 nan 8.370 nan 0.000 0.485 62 S N 2.240 117.672 115.700 -0.447 0.000 2.593 62 S HA 0.248 3.191 4.470 -2.545 0.000 0.217 62 S C 0.850 175.406 174.600 -0.073 0.000 0.966 62 S CA -0.200 57.792 58.200 -0.347 0.000 0.914 62 S CB 0.345 63.340 63.200 -0.341 0.000 0.776 62 S HN 0.479 nan 8.310 nan 0.000 0.523 63 A N 2.730 125.525 122.820 -0.042 0.000 3.317 63 A HA 0.557 3.349 4.320 -2.545 0.000 0.307 63 A C -2.434 175.168 177.584 0.031 0.000 1.003 63 A CA -1.246 50.795 52.037 0.006 0.000 0.882 63 A CB 0.362 19.357 19.000 -0.008 0.000 1.136 63 A HN 0.362 nan 8.150 nan 0.000 0.488 64 P HA 0.469 nan 4.420 nan 0.000 0.276 64 P C 0.311 177.652 177.300 0.068 0.000 1.261 64 P CA -0.092 63.056 63.100 0.080 0.000 0.800 64 P CB 0.947 32.725 31.700 0.129 0.000 1.066 65 A N 0.844 123.702 122.820 0.064 0.000 2.466 65 A HA 0.299 3.092 4.320 -2.545 0.000 0.238 65 A C 1.095 178.715 177.584 0.060 0.000 1.074 65 A CA 0.359 52.427 52.037 0.053 0.000 0.774 65 A CB -0.665 18.363 19.000 0.046 0.000 1.015 65 A HN 0.630 nan 8.150 nan 0.000 0.498 66 T N -1.649 112.935 114.554 0.050 0.000 3.243 66 T HA 0.244 3.067 4.350 -2.545 0.000 0.264 66 T C -0.106 174.620 174.700 0.044 0.000 1.000 66 T CA 0.364 62.495 62.100 0.051 0.000 0.901 66 T CB -0.257 68.638 68.868 0.045 0.000 1.083 66 T HN 0.687 nan 8.240 nan 0.000 0.559 67 D N -0.019 120.405 120.400 0.041 0.000 2.440 67 D HA 0.320 3.433 4.640 -2.545 0.000 0.216 67 D C 1.521 177.840 176.300 0.031 0.000 1.150 67 D CA 0.006 54.026 54.000 0.033 0.000 0.832 67 D CB -0.239 40.578 40.800 0.028 0.000 0.992 67 D HN 0.453 nan 8.370 nan 0.000 0.502 68 G N -0.325 108.497 108.800 0.037 0.000 2.201 68 G HA2 -0.236 2.197 3.960 -2.545 0.000 0.212 68 G HA3 -0.236 2.197 3.960 -2.545 0.000 0.212 68 G C 0.344 175.263 174.900 0.030 0.000 0.994 68 G CA 0.016 45.135 45.100 0.031 0.000 0.644 68 G HN 0.356 nan 8.290 nan 0.000 0.508 69 S N 0.868 116.592 115.700 0.039 0.000 2.576 69 S HA 0.544 3.487 4.470 -2.545 0.000 0.276 69 S C 1.195 175.829 174.600 0.057 0.000 1.339 69 S CA 0.210 58.436 58.200 0.043 0.000 1.039 69 S CB 1.213 64.441 63.200 0.047 0.000 0.902 69 S HN 1.235 nan 8.310 nan 0.000 0.516 70 G N 1.131 109.963 108.800 0.054 0.000 2.684 70 G HA2 0.363 2.796 3.960 -2.545 0.000 0.255 70 G HA3 0.363 2.796 3.960 -2.545 0.000 0.255 70 G C -0.589 174.393 174.900 0.137 0.000 1.219 70 G CA -0.411 44.736 45.100 0.078 0.000 0.901 70 G HN 0.586 nan 8.290 nan 0.000 0.548 71 T N 0.840 115.524 114.554 0.216 0.000 2.770 71 T HA 0.555 3.378 4.350 -2.545 0.000 0.297 71 T C 0.588 175.422 174.700 0.224 0.000 0.997 71 T CA 0.007 62.256 62.100 0.248 0.000 0.949 71 T CB 1.108 70.189 68.868 0.355 0.000 0.941 71 T HN 0.836 nan 8.240 nan 0.000 0.457 72 A N 3.970 126.893 122.820 0.172 0.000 2.498 72 A HA 0.639 3.432 4.320 -2.545 0.000 0.239 72 A C -0.159 177.544 177.584 0.197 0.000 1.068 72 A CA -0.156 51.973 52.037 0.153 0.000 0.766 72 A CB -0.356 18.708 19.000 0.106 0.000 1.003 72 A HN 0.854 nan 8.150 nan 0.000 0.497 73 L N -1.090 120.250 121.223 0.195 0.000 2.775 73 L HA 0.986 3.799 4.340 -2.545 0.000 0.263 73 L C -0.242 176.759 176.870 0.218 0.000 1.017 73 L CA 0.062 55.052 54.840 0.250 0.000 0.891 73 L CB 1.213 43.449 42.059 0.295 0.000 1.482 73 L HN 1.264 nan 8.230 nan 0.000 0.410 74 G N -0.987 107.968 108.800 0.257 0.000 2.677 74 G HA2 0.707 3.140 3.960 -2.545 0.000 0.291 74 G HA3 0.707 3.140 3.960 -2.545 0.000 0.291 74 G C -2.457 172.640 174.900 0.327 0.000 1.435 74 G CA -0.096 45.108 45.100 0.175 0.000 0.826 74 G HN 1.532 nan 8.290 nan 0.000 0.491 75 W N -0.638 120.732 121.300 0.116 0.000 3.074 75 W HA 0.794 3.914 4.660 -2.568 0.000 0.332 75 W C -1.134 175.481 176.519 0.159 0.000 1.253 75 W CA -1.249 56.149 57.345 0.089 0.000 1.180 75 W CB 1.016 30.486 29.460 0.016 0.000 1.445 75 W HN 0.605 nan 8.180 nan 0.000 0.573 76 T N 1.805 116.540 114.554 0.302 0.000 2.876 76 T HA 0.618 3.441 4.350 -2.545 0.000 0.289 76 T C -1.413 173.379 174.700 0.154 0.000 1.014 76 T CA -0.638 61.557 62.100 0.159 0.000 0.986 76 T CB 1.862 70.766 68.868 0.060 0.000 1.021 76 T HN 0.439 nan 8.240 nan 0.000 0.458 77 V N 2.196 122.104 119.914 -0.010 0.000 2.487 77 V HA 0.763 3.356 4.120 -2.545 0.000 0.298 77 V C -0.004 175.745 176.094 -0.576 0.000 1.028 77 V CA -0.912 61.169 62.300 -0.365 0.000 0.860 77 V CB 1.512 32.888 31.823 -0.744 0.000 0.991 77 V HN 1.105 nan 8.190 nan 0.000 0.427 78 A N 3.879 126.460 122.820 -0.398 0.000 2.301 78 A HA 0.616 3.409 4.320 -2.545 0.000 0.312 78 A C -0.673 176.702 177.584 -0.349 0.000 1.182 78 A CA -0.502 51.346 52.037 -0.315 0.000 0.826 78 A CB 0.377 19.325 19.000 -0.087 0.000 1.134 78 A HN 0.938 nan 8.150 nan 0.000 0.501 79 W N 2.462 123.713 121.300 -0.081 0.000 1.694 79 W HA 0.358 4.855 4.660 -0.270 0.000 0.425 79 W C 0.712 177.275 176.519 0.073 0.000 0.615 79 W CA 0.010 57.236 57.345 -0.198 0.000 2.237 79 W CB 0.165 29.443 29.460 -0.304 0.000 1.478 79 W HN 0.607 nan 8.180 nan 0.000 0.427 80 K N 2.659 123.272 120.400 0.353 0.000 2.443 80 K HA 0.262 3.055 4.320 -2.545 0.000 0.252 80 K C -0.441 176.335 176.600 0.293 0.000 0.933 80 K CA -0.539 55.917 56.287 0.283 0.000 0.792 80 K CB 0.992 33.566 32.500 0.124 0.000 1.185 80 K HN 0.180 nan 8.250 nan 0.000 0.425 81 N N 1.535 120.339 118.700 0.173 0.000 3.283 81 N HA 0.235 3.448 4.740 -2.545 0.000 0.338 81 N C -0.110 175.364 175.510 -0.060 0.000 1.517 81 N CA -0.708 52.339 53.050 -0.005 0.000 0.733 81 N CB 0.086 38.448 38.487 -0.208 0.000 1.797 81 N HN 0.394 nan 8.380 nan 0.000 0.637 82 N N -1.297 117.277 118.700 -0.211 0.000 2.521 82 N HA 0.037 3.250 4.740 -2.545 0.000 0.188 82 N C 0.015 175.226 175.510 -0.499 0.000 1.146 82 N CA 0.714 53.528 53.050 -0.393 0.000 0.893 82 N CB -0.137 37.999 38.487 -0.584 0.000 0.975 82 N HN 0.492 nan 8.380 nan 0.000 0.451 83 Y N 0.031 120.317 120.300 -0.025 0.000 2.607 83 Y HA 0.272 3.290 4.550 -2.552 0.000 0.276 83 Y C 0.872 176.779 175.900 0.012 0.000 1.117 83 Y CA -0.206 57.887 58.100 -0.011 0.000 1.273 83 Y CB 0.596 39.041 38.460 -0.025 0.000 1.282 83 Y HN -0.080 nan 8.280 nan 0.000 0.514 84 R N -0.250 120.360 120.500 0.183 0.000 2.781 84 R HA 0.530 3.343 4.340 -2.545 0.000 0.269 84 R C -1.820 174.555 176.300 0.126 0.000 1.025 84 R CA -1.002 55.181 56.100 0.140 0.000 0.914 84 R CB 1.403 31.801 30.300 0.162 0.000 1.236 84 R HN -0.117 nan 8.270 nan 0.000 0.465 85 N N -0.292 118.424 118.700 0.026 0.000 2.549 85 N HA 0.325 3.538 4.740 -2.545 0.000 0.290 85 N C -1.026 174.347 175.510 -0.229 0.000 1.122 85 N CA -0.301 52.691 53.050 -0.096 0.000 0.885 85 N CB 2.270 40.614 38.487 -0.237 0.000 1.455 85 N HN 0.765 nan 8.380 nan 0.000 0.521 86 A N 2.374 125.142 122.820 -0.086 0.000 2.307 86 A HA 0.162 2.955 4.320 -2.545 0.000 0.218 86 A C -0.012 177.558 177.584 -0.023 0.000 1.228 86 A CA -0.021 51.969 52.037 -0.079 0.000 0.857 86 A CB -0.577 18.391 19.000 -0.053 0.000 0.897 86 A HN 0.785 nan 8.150 nan 0.000 0.495 87 H N 0.560 119.680 119.070 0.083 0.000 2.592 87 H HA -0.156 2.877 4.556 -2.539 0.000 0.323 87 H C 0.021 175.380 175.328 0.052 0.000 1.117 87 H CA 0.945 57.027 56.048 0.056 0.000 1.120 87 H CB -2.013 27.764 29.762 0.025 0.000 1.561 87 H HN 0.780 nan 8.280 nan 0.000 0.409 88 S N -1.842 113.965 115.700 0.177 0.000 2.587 88 S HA 0.894 3.837 4.470 -2.545 0.000 0.269 88 S C -0.751 173.981 174.600 0.219 0.000 1.154 88 S CA -0.552 57.748 58.200 0.167 0.000 0.824 88 S CB 2.830 66.108 63.200 0.130 0.000 1.118 88 S HN 0.876 nan 8.310 nan 0.000 0.462 89 A N 0.732 123.639 122.820 0.144 0.000 2.455 89 A HA 0.831 3.624 4.320 -2.545 0.000 0.300 89 A C -0.616 176.964 177.584 -0.006 0.000 1.040 89 A CA -0.699 51.347 52.037 0.015 0.000 0.697 89 A CB 1.679 20.659 19.000 -0.034 0.000 1.265 89 A HN 0.796 nan 8.150 nan 0.000 0.407 90 T N 2.159 116.647 114.554 -0.110 0.000 2.823 90 T HA 0.686 3.509 4.350 -2.545 0.000 0.279 90 T C 0.075 174.568 174.700 -0.345 0.000 0.998 90 T CA -0.115 61.797 62.100 -0.313 0.000 0.994 90 T CB 1.325 69.808 68.868 -0.642 0.000 0.960 90 T HN 0.967 nan 8.240 nan 0.000 0.448 91 T N 0.374 114.737 114.554 -0.318 0.000 2.823 91 T HA 0.596 3.419 4.350 -2.545 0.000 0.279 91 T C -0.808 173.716 174.700 -0.294 0.000 0.998 91 T CA -0.908 61.068 62.100 -0.207 0.000 0.994 91 T CB 1.092 69.897 68.868 -0.105 0.000 0.960 91 T HN 0.551 nan 8.240 nan 0.000 0.448 92 W N 1.594 122.525 121.300 -0.615 0.000 2.520 92 W HA 0.573 3.677 4.660 -2.593 0.000 0.323 92 W C 0.131 176.341 176.519 -0.515 0.000 1.062 92 W CA -0.922 56.034 57.345 -0.648 0.000 1.215 92 W CB 2.126 30.790 29.460 -1.328 0.000 1.340 92 W HN 0.690 nan 8.180 nan 0.000 0.516 93 S N 1.862 117.535 115.700 -0.045 0.000 2.561 93 S HA 0.855 3.798 4.470 -2.545 0.000 0.303 93 S C -0.172 174.455 174.600 0.044 0.000 1.110 93 S CA -0.068 58.127 58.200 -0.008 0.000 1.034 93 S CB 1.201 64.399 63.200 -0.004 0.000 1.010 93 S HN 0.762 nan 8.310 nan 0.000 0.482 94 G N 3.020 111.868 108.800 0.080 0.000 2.500 94 G HA2 0.507 2.940 3.960 -2.545 0.000 0.299 94 G HA3 0.507 2.940 3.960 -2.545 0.000 0.299 94 G C -2.288 172.694 174.900 0.138 0.000 1.242 94 G CA -0.735 44.434 45.100 0.115 0.000 0.859 94 G HN 0.684 nan 8.290 nan 0.000 0.481 95 Q N -0.874 119.014 119.800 0.146 0.000 2.379 95 Q HA 0.468 3.281 4.340 -2.545 0.000 0.278 95 Q C -1.880 174.220 176.000 0.167 0.000 1.068 95 Q CA -0.928 54.967 55.803 0.154 0.000 0.816 95 Q CB 3.124 31.929 28.738 0.111 0.000 1.387 95 Q HN 0.651 nan 8.270 nan 0.000 0.413 96 Y N 1.247 121.582 120.300 0.058 0.000 2.316 96 Y HA 0.483 3.504 4.550 -2.547 0.000 0.331 96 Y C -1.211 174.734 175.900 0.075 0.000 1.083 96 Y CA -0.470 57.647 58.100 0.029 0.000 1.206 96 Y CB 0.989 39.447 38.460 -0.004 0.000 1.195 96 Y HN 0.415 nan 8.280 nan 0.000 0.497 97 V N 7.316 126.856 119.914 -0.623 0.000 2.407 97 V HA 0.572 3.165 4.120 -2.545 0.000 0.291 97 V C 0.478 176.129 176.094 -0.739 0.000 1.018 97 V CA -0.332 61.687 62.300 -0.468 0.000 0.842 97 V CB 0.968 32.694 31.823 -0.163 0.000 0.996 97 V HN 1.070 nan 8.190 nan 0.000 0.426 98 G N 2.395 110.818 108.800 -0.629 0.000 2.532 98 G HA2 0.848 3.281 3.960 -2.545 0.000 0.291 98 G HA3 0.848 3.281 3.960 -2.545 0.000 0.291 98 G C 0.161 175.024 174.900 -0.061 0.000 1.349 98 G CA -0.033 44.883 45.100 -0.308 0.000 1.038 98 G HN 1.524 nan 8.290 nan 0.000 0.518 99 G N -2.537 106.286 108.800 0.037 0.000 2.343 99 G HA2 0.429 2.862 3.960 -2.545 0.000 0.562 99 G HA3 0.429 2.862 3.960 -2.545 0.000 0.562 99 G C 0.823 175.750 174.900 0.045 0.000 1.269 99 G CA 0.437 45.557 45.100 0.035 0.000 1.011 99 G HN 1.631 nan 8.290 nan 0.000 0.498 100 A N -1.110 121.732 122.820 0.035 0.000 2.015 100 A HA 0.289 3.082 4.320 -2.545 0.000 0.219 100 A C 1.269 178.878 177.584 0.042 0.000 1.163 100 A CA 2.160 54.218 52.037 0.034 0.000 0.646 100 A CB -0.129 18.886 19.000 0.025 0.000 0.806 100 A HN 0.484 nan 8.150 nan 0.000 0.448 101 E N 0.452 120.679 120.200 0.045 0.000 2.947 101 E HA 0.435 3.258 4.350 -2.545 0.000 0.229 101 E C -0.102 176.550 176.600 0.087 0.000 1.158 101 E CA -0.090 56.347 56.400 0.061 0.000 1.441 101 E CB 0.023 29.754 29.700 0.052 0.000 1.414 101 E HN 0.476 nan 8.360 nan 0.000 0.432 102 A N 1.465 124.350 122.820 0.109 0.000 2.531 102 A HA 0.334 3.127 4.320 -2.545 0.000 0.236 102 A C 0.373 178.156 177.584 0.333 0.000 1.062 102 A CA 0.411 52.549 52.037 0.169 0.000 0.760 102 A CB 0.396 19.560 19.000 0.273 0.000 0.995 102 A HN 0.321 nan 8.150 nan 0.000 0.501 103 R N 0.248 120.924 120.500 0.293 0.000 2.710 103 R HA 0.572 3.385 4.340 -2.545 0.000 0.270 103 R C -1.596 174.811 176.300 0.179 0.000 1.021 103 R CA -0.676 55.638 56.100 0.356 0.000 0.889 103 R CB 1.876 32.299 30.300 0.206 0.000 1.243 103 R HN 0.649 nan 8.270 nan 0.000 0.464 104 I N 1.714 122.386 120.570 0.171 0.000 2.410 104 I HA 0.309 2.952 4.170 -2.545 0.000 0.286 104 I C -0.881 175.397 176.117 0.268 0.000 1.009 104 I CA -0.570 60.799 61.300 0.115 0.000 1.111 104 I CB 1.904 39.867 38.000 -0.061 0.000 1.262 104 I HN 0.491 nan 8.210 nan 0.000 0.443 105 N N 4.375 123.199 118.700 0.207 0.000 2.419 105 N HA 0.522 3.735 4.740 -2.545 0.000 0.277 105 N C -0.565 175.078 175.510 0.223 0.000 1.006 105 N CA -0.459 52.712 53.050 0.202 0.000 0.923 105 N CB 1.671 40.232 38.487 0.124 0.000 1.140 105 N HN 0.595 nan 8.380 nan 0.000 0.488 106 T N -1.006 113.717 114.554 0.281 0.000 2.901 106 T HA 0.425 3.248 4.350 -2.545 0.000 0.293 106 T C -0.860 173.971 174.700 0.217 0.000 1.084 106 T CA -0.953 61.310 62.100 0.270 0.000 1.008 106 T CB 1.740 70.859 68.868 0.417 0.000 1.170 106 T HN 0.271 nan 8.240 nan 0.000 0.509 107 Q N 0.942 120.815 119.800 0.121 0.000 2.342 107 Q HA 0.533 3.346 4.340 -2.545 0.000 0.267 107 Q C -1.049 174.942 176.000 -0.015 0.000 1.038 107 Q CA -0.953 54.843 55.803 -0.012 0.000 0.832 107 Q CB 2.314 31.013 28.738 -0.066 0.000 1.323 107 Q HN 0.813 nan 8.270 nan 0.000 0.448 108 W N 2.063 123.264 121.300 -0.164 0.000 2.882 108 W HA 0.724 3.949 4.660 -2.391 0.000 0.345 108 W C -1.827 174.504 176.519 -0.312 0.000 1.125 108 W CA -1.064 56.034 57.345 -0.412 0.000 1.167 108 W CB 0.720 29.689 29.460 -0.818 0.000 1.431 108 W HN 0.410 nan 8.180 nan 0.000 0.543 109 L N 3.537 124.807 121.223 0.077 0.000 2.376 109 L HA 0.477 3.290 4.340 -2.545 0.000 0.275 109 L C -0.577 176.329 176.870 0.059 0.000 0.987 109 L CA -0.869 54.013 54.840 0.071 0.000 0.828 109 L CB 2.129 44.174 42.059 -0.024 0.000 1.249 109 L HN 0.425 nan 8.230 nan 0.000 0.409 110 L N 3.264 124.575 121.223 0.148 0.000 2.280 110 L HA 0.589 3.402 4.340 -2.545 0.000 0.287 110 L C -0.740 176.136 176.870 0.009 0.000 1.023 110 L CA 0.084 54.927 54.840 0.004 0.000 0.819 110 L CB 1.499 43.517 42.059 -0.068 0.000 1.212 110 L HN 0.553 nan 8.230 nan 0.000 0.420 111 T N 2.841 117.391 114.554 -0.007 0.000 2.807 111 T HA 0.412 3.235 4.350 -2.545 0.000 0.279 111 T C -0.358 174.342 174.700 -0.000 0.000 0.993 111 T CA -0.354 61.740 62.100 -0.010 0.000 0.970 111 T CB 1.641 70.502 68.868 -0.011 0.000 0.950 111 T HN 0.596 nan 8.240 nan 0.000 0.441 112 S N 1.450 117.137 115.700 -0.021 0.000 2.549 112 S HA 0.653 3.596 4.470 -2.545 0.000 0.297 112 S C 0.709 175.298 174.600 -0.019 0.000 1.115 112 S CA -0.863 57.331 58.200 -0.010 0.000 1.059 112 S CB 1.411 64.587 63.200 -0.040 0.000 1.046 112 S HN 0.909 nan 8.310 nan 0.000 0.506 113 G N 1.963 110.769 108.800 0.009 0.000 2.365 113 G HA2 0.448 2.881 3.960 -2.545 0.000 0.249 113 G HA3 0.448 2.881 3.960 -2.545 0.000 0.249 113 G C 0.078 174.944 174.900 -0.057 0.000 1.288 113 G CA -0.152 44.936 45.100 -0.021 0.000 0.887 113 G HN 0.709 nan 8.290 nan 0.000 0.524 114 T N -1.153 113.359 114.554 -0.070 0.000 2.865 114 T HA 0.728 3.551 4.350 -2.545 0.000 0.294 114 T C 0.448 175.105 174.700 -0.072 0.000 1.119 114 T CA -0.236 61.809 62.100 -0.092 0.000 1.007 114 T CB 1.470 70.256 68.868 -0.136 0.000 1.225 114 T HN 0.777 nan 8.240 nan 0.000 0.515 115 T N -0.830 113.683 114.554 -0.069 0.000 2.788 115 T HA 0.339 3.162 4.350 -2.545 0.000 0.287 115 T C 1.112 175.794 174.700 -0.030 0.000 1.007 115 T CA -0.430 61.645 62.100 -0.041 0.000 1.005 115 T CB 0.445 69.297 68.868 -0.027 0.000 1.012 115 T HN 0.738 nan 8.240 nan 0.000 0.530 116 E N 0.479 120.674 120.200 -0.008 0.000 2.118 116 E HA -0.109 2.714 4.350 -2.545 0.000 0.195 116 E C 2.391 179.013 176.600 0.035 0.000 0.992 116 E CA 1.202 57.607 56.400 0.009 0.000 0.804 116 E CB -0.414 29.294 29.700 0.014 0.000 0.741 116 E HN 0.782 nan 8.360 nan 0.000 0.458 117 A N 0.818 123.665 122.820 0.044 0.000 1.969 117 A HA -0.125 2.668 4.320 -2.545 0.000 0.218 117 A C 1.605 179.288 177.584 0.166 0.000 1.169 117 A CA 1.188 53.285 52.037 0.099 0.000 0.635 117 A CB -0.199 18.851 19.000 0.084 0.000 0.810 117 A HN 0.190 nan 8.150 nan 0.000 0.445 118 N N -0.646 118.067 118.700 0.022 0.000 2.214 118 N HA 0.277 3.490 4.740 -2.545 0.000 0.214 118 N C 1.334 176.593 175.510 -0.419 0.000 1.132 118 N CA 0.403 53.324 53.050 -0.215 0.000 0.856 118 N CB 0.248 38.602 38.487 -0.221 0.000 1.020 118 N HN 0.446 nan 8.380 nan 0.000 0.509 119 A N 1.585 124.317 122.820 -0.145 0.000 2.019 119 A HA -0.140 2.653 4.320 -2.545 0.000 0.219 119 A C 1.908 179.440 177.584 -0.087 0.000 1.164 119 A CA 0.728 52.707 52.037 -0.096 0.000 0.644 119 A CB -0.796 18.205 19.000 0.002 0.000 0.805 119 A HN 0.671 nan 8.150 nan 0.000 0.449 120 W N 1.115 122.412 121.300 -0.005 0.000 2.364 120 W HA -0.147 2.992 4.660 -2.535 0.000 0.281 120 W C 1.039 177.554 176.519 -0.006 0.000 1.219 120 W CA 1.265 58.606 57.345 -0.006 0.000 1.220 120 W CB -0.631 28.825 29.460 -0.007 0.000 1.127 120 W HN 0.531 nan 8.180 nan 0.000 0.556 121 K N 1.549 121.571 120.400 -0.630 0.000 2.498 121 K HA 0.222 3.015 4.320 -2.545 0.000 0.207 121 K C 1.411 177.813 176.600 -0.330 0.000 1.033 121 K CA 0.667 56.613 56.287 -0.569 0.000 1.138 121 K CB -0.099 31.726 32.500 -1.126 0.000 0.860 121 K HN -0.016 nan 8.250 nan 0.000 0.490 122 S N -0.114 115.456 115.700 -0.216 0.000 2.436 122 S HA -0.013 2.930 4.470 -2.545 0.000 0.228 122 S C 0.562 175.117 174.600 -0.075 0.000 1.014 122 S CA 0.232 58.348 58.200 -0.139 0.000 0.950 122 S CB -0.134 63.008 63.200 -0.096 0.000 0.784 122 S HN 0.210 nan 8.310 nan 0.000 0.504 123 T N 2.419 116.947 114.554 -0.044 0.000 2.847 123 T HA 0.584 3.407 4.350 -2.545 0.000 0.291 123 T C -0.731 173.973 174.700 0.006 0.000 0.998 123 T CA -0.572 61.521 62.100 -0.013 0.000 0.967 123 T CB 1.425 70.288 68.868 -0.009 0.000 0.954 123 T HN 0.189 nan 8.240 nan 0.000 0.441 124 L N 2.897 124.145 121.223 0.042 0.000 2.343 124 L HA 0.774 3.587 4.340 -2.545 0.000 0.275 124 L C -0.086 176.805 176.870 0.035 0.000 1.056 124 L CA -0.986 53.898 54.840 0.073 0.000 0.804 124 L CB 1.548 43.713 42.059 0.177 0.000 1.203 124 L HN 0.324 nan 8.230 nan 0.000 0.440 125 V N 1.771 121.586 119.914 -0.166 0.000 2.680 125 V HA 0.983 3.576 4.120 -2.545 0.000 0.309 125 V C -0.113 175.427 176.094 -0.923 0.000 1.052 125 V CA 0.157 62.189 62.300 -0.447 0.000 0.908 125 V CB 1.695 33.357 31.823 -0.268 0.000 1.001 125 V HN 0.876 nan 8.190 nan 0.000 0.431 126 G N 4.090 111.900 108.800 -1.650 0.000 2.554 126 G HA2 0.656 3.089 3.960 -2.545 0.000 0.306 126 G HA3 0.656 3.089 3.960 -2.545 0.000 0.306 126 G C -1.639 172.424 174.900 -1.395 0.000 1.320 126 G CA -0.174 43.903 45.100 -1.705 0.000 0.800 126 G HN 1.492 nan 8.290 nan 0.000 0.481 127 H N -1.642 116.992 119.070 -0.728 0.000 2.895 127 H HA 0.853 3.887 4.556 -2.536 0.000 0.373 127 H C -1.843 173.597 175.328 0.187 0.000 1.174 127 H CA -0.945 54.975 56.048 -0.213 0.000 1.144 127 H CB 2.911 32.593 29.762 -0.133 0.000 1.793 127 H HN 0.370 nan 8.280 nan 0.000 0.551 128 D N 0.851 121.475 120.400 0.374 0.000 2.859 128 D HA 0.320 3.433 4.640 -2.545 0.000 0.223 128 D C -0.932 175.472 176.300 0.173 0.000 1.218 128 D CA -0.457 53.691 54.000 0.248 0.000 0.850 128 D CB 2.880 43.899 40.800 0.365 0.000 1.656 128 D HN 0.667 nan 8.370 nan 0.000 0.484 129 T N 1.875 116.441 114.554 0.019 0.000 2.792 129 T HA 0.531 3.354 4.350 -2.545 0.000 0.280 129 T C -0.484 174.160 174.700 -0.092 0.000 0.990 129 T CA -0.391 61.749 62.100 0.067 0.000 0.960 129 T CB 0.433 69.375 68.868 0.123 0.000 0.939 129 T HN 0.075 nan 8.240 nan 0.000 0.439 130 F N 2.175 122.291 119.950 0.275 0.000 2.469 130 F HA 0.622 3.610 4.527 -2.566 0.000 0.332 130 F C 1.054 177.158 175.800 0.507 0.000 1.103 130 F CA -0.741 57.477 58.000 0.363 0.000 0.979 130 F CB 2.008 41.207 39.000 0.331 0.000 1.137 130 F HN 0.536 nan 8.300 nan 0.000 0.463 131 T N -1.600 113.384 114.554 0.717 0.000 2.916 131 T HA 0.422 3.245 4.350 -2.545 0.000 0.292 131 T C 0.372 175.324 174.700 0.419 0.000 1.064 131 T CA -0.990 61.466 62.100 0.593 0.000 1.011 131 T CB 2.127 71.197 68.868 0.337 0.000 1.152 131 T HN 0.593 nan 8.240 nan 0.000 0.510 132 K N -0.164 120.272 120.400 0.061 0.000 2.365 132 K HA 0.312 3.105 4.320 -2.545 0.000 0.197 132 K C 0.120 176.776 176.600 0.093 0.000 1.042 132 K CA 0.193 56.343 56.287 -0.228 0.000 0.987 132 K CB 0.334 32.604 32.500 -0.385 0.000 0.779 132 K HN 0.326 nan 8.250 nan 0.000 0.484 133 V N 1.219 121.217 119.914 0.141 0.000 2.769 133 V HA 0.192 2.785 4.120 -2.545 0.000 0.312 133 V C -0.104 175.975 176.094 -0.025 0.000 1.061 133 V CA -0.982 61.349 62.300 0.053 0.000 0.931 133 V CB 2.153 33.980 31.823 0.006 0.000 1.010 133 V HN 0.010 nan 8.190 nan 0.000 0.433 134 K N 0.000 120.202 120.400 -0.331 0.000 2.780 134 K HA 0.000 2.793 4.320 -2.545 0.000 0.191 134 K CA 0.000 56.077 56.287 -0.350 0.000 0.838 134 K CB 0.000 32.090 32.500 -0.683 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543