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 2cnk_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIET 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 30 G N -0.173 108.625 108.800 -0.003 0.000 2.553 30 G HA2 0.562 4.523 3.960 0.000 0.000 0.278 30 G HA3 0.562 4.523 3.960 0.000 0.000 0.278 30 G C -0.063 174.835 174.900 -0.003 0.000 1.349 30 G CA -1.135 43.964 45.100 -0.003 0.000 1.037 30 G HN 0.818 nan 8.290 nan 0.000 0.508 31 I N 0.484 121.052 120.570 -0.003 0.000 2.741 31 I HA 0.046 4.216 4.170 0.000 0.000 0.288 31 I C 0.758 176.873 176.117 -0.004 0.000 1.192 31 I CA 0.592 61.891 61.300 -0.003 0.000 1.426 31 I CB 0.835 38.833 38.000 -0.003 0.000 1.367 31 I HN 0.228 nan 8.210 nan 0.000 0.563 32 S N 6.354 122.051 115.700 -0.004 0.000 2.449 32 S HA 0.539 5.009 4.470 0.000 0.000 0.310 32 S C 0.591 175.187 174.600 -0.006 0.000 1.096 32 S CA -0.766 57.431 58.200 -0.005 0.000 1.095 32 S CB 1.060 64.257 63.200 -0.004 0.000 1.007 32 S HN 0.575 nan 8.310 nan 0.000 0.474 33 L N 2.560 123.779 121.223 -0.008 0.000 2.425 33 L HA 0.343 4.683 4.340 0.000 0.000 0.215 33 L C 0.025 176.885 176.870 -0.017 0.000 1.065 33 L CA 0.007 54.840 54.840 -0.011 0.000 0.842 33 L CB -0.379 41.673 42.059 -0.012 0.000 1.033 33 L HN 0.612 nan 8.230 nan 0.000 0.474 34 D N 0.953 121.343 120.400 -0.017 0.000 2.689 34 D HA -0.183 4.457 4.640 0.000 0.000 0.237 34 D C 0.580 176.850 176.300 -0.050 0.000 1.148 34 D CA 0.377 54.363 54.000 -0.024 0.000 0.656 34 D CB -0.877 39.913 40.800 -0.017 0.000 1.050 34 D HN 0.242 nan 8.370 nan 0.000 0.426 35 N N -0.819 117.851 118.700 -0.049 0.000 2.353 35 N HA 0.026 4.766 4.740 0.000 0.000 0.185 35 N C 0.164 175.612 175.510 -0.103 0.000 1.098 35 N CA 0.532 53.540 53.050 -0.070 0.000 0.872 35 N CB 0.514 38.975 38.487 -0.043 0.000 0.970 35 N HN 0.453 nan 8.380 nan 0.000 0.467 36 S N -0.592 115.059 115.700 -0.081 0.000 2.542 36 S HA 0.458 4.928 4.470 0.000 0.000 0.293 36 S C -0.652 173.928 174.600 -0.034 0.000 1.089 36 S CA -0.811 57.348 58.200 -0.068 0.000 0.961 36 S CB 1.265 64.472 63.200 0.011 0.000 1.062 36 S HN -0.019 nan 8.310 nan 0.000 0.483 37 Y N 1.843 122.178 120.300 0.059 0.000 2.597 37 Y HA 0.186 4.736 4.550 0.000 0.000 0.336 37 Y C 1.192 177.146 175.900 0.089 0.000 1.216 37 Y CA 0.175 58.323 58.100 0.081 0.000 1.463 37 Y CB 0.580 39.095 38.460 0.091 0.000 1.303 37 Y HN 0.711 nan 8.280 nan 0.000 0.576 38 K N 3.896 124.477 120.400 0.302 0.000 2.363 38 K HA 0.072 4.392 4.320 0.000 0.000 0.289 38 K C -0.196 176.562 176.600 0.263 0.000 1.063 38 K CA -0.063 56.343 56.287 0.199 0.000 0.967 38 K CB 0.112 32.698 32.500 0.143 0.000 0.987 38 K HN 0.660 nan 8.250 nan 0.000 0.473 39 M N 3.773 123.478 119.600 0.175 0.000 2.576 39 M HA 0.037 4.517 4.480 0.000 0.000 0.322 39 M C -0.311 176.057 176.300 0.112 0.000 1.184 39 M CA 0.021 55.423 55.300 0.169 0.000 0.967 39 M CB 0.266 32.943 32.600 0.128 0.000 1.372 39 M HN 0.554 nan 8.290 nan 0.000 0.509 40 D N -1.003 119.433 120.400 0.060 0.000 2.559 40 D HA 0.059 4.699 4.640 0.000 0.000 0.234 40 D C 0.002 176.288 176.300 -0.024 0.000 1.226 40 D CA -0.324 53.676 54.000 0.002 0.000 0.830 40 D CB -0.460 40.316 40.800 -0.039 0.000 1.028 40 D HN 0.079 nan 8.370 nan 0.000 0.492 41 Y N 0.874 121.175 120.300 0.001 0.000 2.335 41 Y HA 0.173 4.723 4.550 -0.000 0.000 0.348 41 Y C -0.785 175.108 175.900 -0.012 0.000 1.280 41 Y CA -1.486 56.615 58.100 0.002 0.000 1.504 41 Y CB 0.020 38.485 38.460 0.009 0.000 1.366 41 Y HN -0.137 nan 8.280 nan 0.000 0.621 42 P HA -0.154 nan 4.420 nan 0.000 0.216 42 P C -0.796 176.534 177.300 0.051 0.000 1.150 42 P CA 1.684 64.831 63.100 0.078 0.000 0.843 42 P CB 0.281 32.025 31.700 0.073 0.000 0.787 43 E N -2.061 118.176 120.200 0.061 0.000 2.238 43 E HA 0.253 4.603 4.350 0.000 0.000 0.267 43 E C 0.698 177.265 176.600 -0.054 0.000 0.887 43 E CA -0.718 55.678 56.400 -0.007 0.000 0.769 43 E CB 1.213 30.910 29.700 -0.006 0.000 1.187 43 E HN -0.170 nan 8.360 nan 0.000 0.416 44 M N 0.929 120.416 119.600 -0.188 0.000 2.175 44 M HA 0.081 4.561 4.480 0.000 0.000 0.264 44 M C 0.890 176.972 176.300 -0.363 0.000 1.063 44 M CA 1.329 56.394 55.300 -0.392 0.000 1.119 44 M CB -0.826 31.270 32.600 -0.841 0.000 1.377 44 M HN 0.838 nan 8.290 nan 0.000 0.415 45 G N -0.253 108.416 108.800 -0.219 0.000 2.343 45 G HA2 0.018 3.978 3.960 0.000 0.000 0.465 45 G HA3 0.018 3.978 3.960 0.000 0.000 0.465 45 G C -1.170 173.831 174.900 0.168 0.000 1.282 45 G CA -1.025 44.094 45.100 0.032 0.000 0.996 45 G HN 0.232 nan 8.290 nan 0.000 0.521 46 L N -0.805 120.575 121.223 0.261 0.000 2.399 46 L HA 0.637 4.977 4.340 0.000 0.000 0.266 46 L C 0.525 177.373 176.870 -0.037 0.000 1.114 46 L CA -0.715 54.236 54.840 0.186 0.000 0.804 46 L CB 1.662 43.900 42.059 0.299 0.000 1.146 46 L HN 0.765 nan 8.230 nan 0.000 0.451 47 C N 4.567 123.775 119.300 -0.154 0.000 2.534 47 C HA 0.476 4.936 4.460 0.000 0.000 0.309 47 C C -0.245 174.525 174.990 -0.367 0.000 1.072 47 C CA -0.655 58.065 59.018 -0.496 0.000 1.441 47 C CB -0.570 26.824 27.740 -0.576 0.000 1.906 47 C HN 0.534 nan 8.230 nan 0.000 0.429 48 I N 6.800 127.120 120.570 -0.417 0.000 2.325 48 I HA 0.366 4.536 4.170 0.000 0.000 0.291 48 I C 0.235 176.212 176.117 -0.234 0.000 1.019 48 I CA -0.270 60.903 61.300 -0.212 0.000 1.302 48 I CB 0.975 38.935 38.000 -0.066 0.000 1.401 48 I HN 0.555 nan 8.210 nan 0.000 0.485 49 I N 7.363 127.841 120.570 -0.153 0.000 2.355 49 I HA 0.386 4.556 4.170 0.000 0.000 0.288 49 I C -0.005 176.074 176.117 -0.062 0.000 0.999 49 I CA -0.419 60.804 61.300 -0.127 0.000 1.163 49 I CB 1.531 39.465 38.000 -0.110 0.000 1.316 49 I HN 0.321 nan 8.210 nan 0.000 0.454 50 I N 5.789 126.333 120.570 -0.042 0.000 2.328 50 I HA 0.201 4.371 4.170 0.000 0.000 0.287 50 I C -0.203 175.905 176.117 -0.015 0.000 1.012 50 I CA -0.316 60.976 61.300 -0.013 0.000 1.195 50 I CB 1.009 39.020 38.000 0.018 0.000 1.350 50 I HN 0.524 nan 8.210 nan 0.000 0.464 51 N N 5.860 124.545 118.700 -0.026 0.000 2.609 51 N HA 0.226 4.966 4.740 0.000 0.000 0.234 51 N C -0.979 174.496 175.510 -0.058 0.000 1.001 51 N CA -0.428 52.604 53.050 -0.030 0.000 0.926 51 N CB 0.464 38.934 38.487 -0.028 0.000 1.130 51 N HN 0.338 nan 8.380 nan 0.000 0.510 52 N N 2.476 121.138 118.700 -0.063 0.000 2.462 52 N HA 0.143 4.883 4.740 0.000 0.000 0.242 52 N C 0.487 175.894 175.510 -0.171 0.000 1.010 52 N CA -0.149 52.783 53.050 -0.197 0.000 0.939 52 N CB 1.659 40.013 38.487 -0.222 0.000 1.127 52 N HN 0.599 nan 8.380 nan 0.000 0.509 53 K N 1.689 121.975 120.400 -0.190 0.000 2.262 53 K HA 0.213 4.533 4.320 0.000 0.000 0.200 53 K C -0.347 176.250 176.600 -0.005 0.000 1.058 53 K CA 0.374 56.638 56.287 -0.037 0.000 0.974 53 K CB 0.425 32.914 32.500 -0.019 0.000 0.910 53 K HN 0.342 nan 8.250 nan 0.000 0.484 54 N N 0.717 119.314 118.700 -0.172 0.000 2.400 54 N HA 0.228 4.968 4.740 0.000 0.000 0.288 54 N C -1.284 174.074 175.510 -0.253 0.000 1.024 54 N CA -0.219 52.802 53.050 -0.048 0.000 0.894 54 N CB 1.218 39.704 38.487 -0.002 0.000 1.173 54 N HN -0.066 nan 8.380 nan 0.000 0.487 55 F N 0.019 120.031 119.950 0.104 0.000 2.507 55 F HA 0.324 4.851 4.527 0.000 0.000 0.327 55 F C 1.219 177.133 175.800 0.190 0.000 1.068 55 F CA -0.761 57.307 58.000 0.114 0.000 0.965 55 F CB 0.808 39.859 39.000 0.085 0.000 1.192 55 F HN 0.269 nan 8.300 nan 0.000 0.476 56 H N 1.584 120.770 119.070 0.192 0.000 2.928 56 H HA -0.011 4.545 4.556 -0.000 0.000 0.338 56 H C 1.195 176.588 175.328 0.109 0.000 1.047 56 H CA -0.042 56.075 56.048 0.116 0.000 1.435 56 H CB 1.107 30.927 29.762 0.095 0.000 1.428 56 H HN 0.649 nan 8.280 nan 0.000 0.590 57 K N 2.187 122.691 120.400 0.174 0.000 2.160 57 K HA -0.211 4.109 4.320 0.000 0.000 0.206 57 K C 2.030 178.685 176.600 0.091 0.000 1.047 57 K CA 1.676 58.024 56.287 0.103 0.000 0.930 57 K CB -0.027 32.506 32.500 0.055 0.000 0.720 57 K HN 0.673 nan 8.250 nan 0.000 0.450 58 S N -0.155 115.614 115.700 0.115 0.000 2.419 58 S HA -0.163 4.307 4.470 0.000 0.000 0.235 58 S C 1.956 176.605 174.600 0.082 0.000 1.019 58 S CA 1.722 59.978 58.200 0.094 0.000 0.982 58 S CB -0.854 62.416 63.200 0.116 0.000 0.789 58 S HN 0.575 nan 8.310 nan 0.000 0.490 59 T N -2.619 111.996 114.554 0.101 0.000 3.043 59 T HA 0.410 4.760 4.350 0.000 0.000 0.263 59 T C 1.774 176.454 174.700 -0.032 0.000 1.094 59 T CA 0.884 63.011 62.100 0.046 0.000 1.127 59 T CB -0.696 68.212 68.868 0.067 0.000 0.905 59 T HN 1.251 nan 8.240 nan 0.000 0.490 60 G N 1.537 110.328 108.800 -0.016 0.000 2.162 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 60 G C 0.042 174.855 174.900 -0.145 0.000 0.976 60 G CA 0.365 45.428 45.100 -0.062 0.000 0.655 60 G HN 0.595 nan 8.290 nan 0.000 0.533 61 M N 2.039 121.525 119.600 -0.190 0.000 2.216 61 M HA 0.370 4.850 4.480 0.000 0.000 0.356 61 M C 1.268 177.453 176.300 -0.192 0.000 1.205 61 M CA 0.172 55.226 55.300 -0.410 0.000 1.122 61 M CB 0.945 33.096 32.600 -0.748 0.000 1.571 61 M HN 0.384 nan 8.290 nan 0.000 0.464 62 T N -0.005 114.432 114.554 -0.194 0.000 2.868 62 T HA 0.314 4.664 4.350 0.000 0.000 0.292 62 T C 0.426 175.263 174.700 0.229 0.000 1.028 62 T CA -1.098 61.018 62.100 0.028 0.000 1.059 62 T CB 0.695 69.566 68.868 0.006 0.000 0.991 62 T HN 0.724 nan 8.240 nan 0.000 0.531 63 S N 1.428 117.257 115.700 0.215 0.000 2.572 63 S HA 0.256 4.726 4.470 0.000 0.000 0.279 63 S C 0.070 174.782 174.600 0.186 0.000 1.341 63 S CA -0.974 57.379 58.200 0.255 0.000 1.043 63 S CB 0.152 63.445 63.200 0.155 0.000 0.887 63 S HN 0.740 nan 8.310 nan 0.000 0.516 64 R N 2.084 122.684 120.500 0.166 0.000 3.070 64 R HA 0.217 4.558 4.340 0.000 0.000 0.252 64 R C 0.104 176.430 176.300 0.043 0.000 1.370 64 R CA -0.182 55.950 56.100 0.054 0.000 1.482 64 R CB 0.165 30.452 30.300 -0.020 0.000 1.220 64 R HN 0.854 nan 8.270 nan 0.000 0.622 65 S N -0.102 115.624 115.700 0.044 0.000 2.558 65 S HA 0.189 4.660 4.470 0.000 0.000 0.293 65 S C 1.398 176.010 174.600 0.020 0.000 1.292 65 S CA 0.276 58.495 58.200 0.031 0.000 1.063 65 S CB 1.158 64.376 63.200 0.030 0.000 0.831 65 S HN 0.824 nan 8.310 nan 0.000 0.499 66 G N 1.559 110.369 108.800 0.016 0.000 2.217 66 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 66 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 66 G C 0.894 175.799 174.900 0.008 0.000 0.990 66 G CA 0.648 45.754 45.100 0.011 0.000 0.627 66 G HN 1.078 nan 8.290 nan 0.000 0.522 67 T N 0.224 114.783 114.554 0.008 0.000 2.915 67 T HA -0.011 4.339 4.350 0.000 0.000 0.269 67 T C 1.954 176.655 174.700 0.002 0.000 1.071 67 T CA 2.096 64.198 62.100 0.004 0.000 1.132 67 T CB -0.329 68.540 68.868 0.003 0.000 0.878 67 T HN 0.360 nan 8.240 nan 0.000 0.479 68 D N 0.552 120.954 120.400 0.003 0.000 2.178 68 D HA -0.034 4.606 4.640 0.000 0.000 0.202 68 D C 2.166 178.468 176.300 0.003 0.000 0.974 68 D CA 0.656 54.656 54.000 0.001 0.000 0.841 68 D CB -0.316 40.485 40.800 0.001 0.000 0.953 68 D HN 0.324 nan 8.370 nan 0.000 0.478 69 V N 1.311 121.228 119.914 0.004 0.000 2.358 69 V HA -0.204 3.916 4.120 0.000 0.000 0.246 69 V C 1.875 177.973 176.094 0.006 0.000 1.047 69 V CA 1.595 63.898 62.300 0.005 0.000 1.035 69 V CB -0.360 31.466 31.823 0.005 0.000 0.658 69 V HN 0.039 nan 8.190 nan 0.000 0.452 70 D N 0.558 120.962 120.400 0.006 0.000 2.097 70 D HA -0.112 4.528 4.640 0.000 0.000 0.195 70 D C 2.260 178.566 176.300 0.011 0.000 0.989 70 D CA 1.714 55.720 54.000 0.009 0.000 0.827 70 D CB -0.427 40.377 40.800 0.007 0.000 0.966 70 D HN 0.404 nan 8.370 nan 0.000 0.456 71 A N 0.889 123.712 122.820 0.004 0.000 1.908 71 A HA -0.091 4.229 4.320 0.000 0.000 0.218 71 A C 2.287 179.877 177.584 0.009 0.000 1.181 71 A CA 2.440 54.477 52.037 0.001 0.000 0.627 71 A CB -0.784 18.212 19.000 -0.007 0.000 0.818 71 A HN 0.245 nan 8.150 nan 0.000 0.445 72 A N -0.066 122.760 122.820 0.009 0.000 1.898 72 A HA -0.188 4.133 4.320 0.000 0.000 0.216 72 A C 2.044 179.639 177.584 0.018 0.000 1.181 72 A CA 1.908 53.952 52.037 0.012 0.000 0.620 72 A CB -0.645 18.359 19.000 0.008 0.000 0.819 72 A HN 0.545 nan 8.150 nan 0.000 0.442 73 N N 0.317 119.027 118.700 0.016 0.000 2.120 73 N HA -0.102 4.638 4.740 0.000 0.000 0.188 73 N C 1.606 177.136 175.510 0.033 0.000 1.024 73 N CA 1.614 54.672 53.050 0.015 0.000 0.852 73 N CB -0.459 38.033 38.487 0.008 0.000 1.003 73 N HN 0.485 nan 8.380 nan 0.000 0.424 74 L N 0.318 121.577 121.223 0.061 0.000 2.046 74 L HA -0.089 4.251 4.340 0.000 0.000 0.208 74 L C 2.679 179.655 176.870 0.178 0.000 1.077 74 L CA 1.013 55.941 54.840 0.147 0.000 0.747 74 L CB -0.364 41.765 42.059 0.117 0.000 0.896 74 L HN 0.191 nan 8.230 nan 0.000 0.432 75 R N 0.280 120.833 120.500 0.089 0.000 2.083 75 R HA -0.247 4.093 4.340 0.000 0.000 0.237 75 R C 2.273 178.624 176.300 0.085 0.000 1.137 75 R CA 1.915 58.061 56.100 0.078 0.000 0.951 75 R CB -0.076 30.246 30.300 0.037 0.000 0.851 75 R HN 0.218 nan 8.270 nan 0.000 0.434 76 E N -0.373 119.858 120.200 0.052 0.000 2.072 76 E HA -0.114 4.236 4.350 0.000 0.000 0.191 76 E C 1.657 178.265 176.600 0.013 0.000 0.985 76 E CA 2.201 58.619 56.400 0.030 0.000 0.801 76 E CB -0.258 29.448 29.700 0.011 0.000 0.750 76 E HN 0.302 nan 8.360 nan 0.000 0.452 77 T N -0.120 114.425 114.554 -0.015 0.000 2.674 77 T HA -0.125 4.225 4.350 0.000 0.000 0.265 77 T C 1.423 176.007 174.700 -0.194 0.000 1.039 77 T CA 1.569 63.589 62.100 -0.133 0.000 1.150 77 T CB -0.499 68.234 68.868 -0.225 0.000 0.864 77 T HN 0.154 nan 8.240 nan 0.000 0.427 78 F N 1.067 120.997 119.950 -0.033 0.000 2.407 78 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 78 F C 2.481 178.334 175.800 0.089 0.000 1.097 78 F CA 0.371 58.364 58.000 -0.011 0.000 1.422 78 F CB -0.258 38.657 39.000 -0.142 0.000 1.067 78 F HN -0.018 nan 8.300 nan 0.000 0.539 79 R N 0.614 121.224 120.500 0.183 0.000 2.075 79 R HA -0.144 4.196 4.340 0.000 0.000 0.232 79 R C 1.707 178.063 176.300 0.093 0.000 1.126 79 R CA 1.605 57.784 56.100 0.131 0.000 0.963 79 R CB -0.275 30.072 30.300 0.079 0.000 0.858 79 R HN 0.154 nan 8.270 nan 0.000 0.435 80 N N 0.621 119.352 118.700 0.051 0.000 2.512 80 N HA -0.075 4.665 4.740 0.000 0.000 0.183 80 N C 1.176 176.706 175.510 0.033 0.000 1.073 80 N CA 0.705 53.769 53.050 0.023 0.000 0.911 80 N CB 0.165 38.646 38.487 -0.010 0.000 0.964 80 N HN 0.337 nan 8.380 nan 0.000 0.447 81 L N 0.499 121.771 121.223 0.083 0.000 2.607 81 L HA 0.139 4.479 4.340 0.000 0.000 0.228 81 L C 0.109 177.057 176.870 0.130 0.000 1.123 81 L CA 0.029 54.947 54.840 0.130 0.000 0.890 81 L CB 0.112 42.302 42.059 0.218 0.000 1.103 81 L HN -0.089 nan 8.230 nan 0.000 0.468 82 K N -1.827 118.635 120.400 0.104 0.000 3.338 82 K HA -0.199 4.122 4.320 0.000 0.000 0.292 82 K C -0.704 175.877 176.600 -0.031 0.000 1.268 82 K CA 0.770 57.070 56.287 0.021 0.000 0.853 82 K CB -2.650 29.825 32.500 -0.041 0.000 1.342 82 K HN 0.200 nan 8.250 nan 0.000 0.501 83 Y N 1.264 121.611 120.300 0.078 0.000 2.307 83 Y HA 0.217 4.767 4.550 -0.000 0.000 0.324 83 Y C 1.293 177.214 175.900 0.035 0.000 1.238 83 Y CA -0.418 57.720 58.100 0.063 0.000 1.280 83 Y CB 0.791 39.308 38.460 0.095 0.000 1.248 83 Y HN 0.051 nan 8.280 nan 0.000 0.508 84 E N 2.346 122.640 120.200 0.157 0.000 1.941 84 E HA 0.282 4.632 4.350 0.000 0.000 0.275 84 E C -1.404 175.246 176.600 0.083 0.000 1.113 84 E CA -0.326 56.129 56.400 0.092 0.000 0.878 84 E CB 0.241 29.979 29.700 0.063 0.000 1.070 84 E HN 0.392 nan 8.360 nan 0.000 0.399 85 V N 5.683 125.639 119.914 0.070 0.000 2.488 85 V HA 0.268 4.389 4.120 0.000 0.000 0.277 85 V C 0.339 176.435 176.094 0.003 0.000 1.046 85 V CA -0.106 62.204 62.300 0.017 0.000 0.986 85 V CB 0.968 32.812 31.823 0.034 0.000 0.989 85 V HN 0.616 nan 8.190 nan 0.000 0.475 86 R N 3.634 124.121 120.500 -0.022 0.000 2.451 86 R HA 0.417 4.757 4.340 0.000 0.000 0.307 86 R C -0.789 175.494 176.300 -0.027 0.000 0.965 86 R CA -0.643 55.451 56.100 -0.011 0.000 0.865 86 R CB 1.719 32.023 30.300 0.007 0.000 1.174 86 R HN 0.751 nan 8.270 nan 0.000 0.455 87 N N 1.434 120.123 118.700 -0.019 0.000 2.456 87 N HA 0.289 5.029 4.740 0.000 0.000 0.296 87 N C -1.185 174.316 175.510 -0.015 0.000 1.102 87 N CA -0.444 52.592 53.050 -0.023 0.000 0.924 87 N CB 0.960 39.436 38.487 -0.019 0.000 1.186 87 N HN 0.174 nan 8.380 nan 0.000 0.492 88 K N 2.011 122.400 120.400 -0.018 0.000 2.482 88 K HA 0.414 4.734 4.320 0.000 0.000 0.251 88 K C -1.372 175.214 176.600 -0.024 0.000 0.936 88 K CA -0.739 55.539 56.287 -0.014 0.000 0.791 88 K CB 1.457 33.954 32.500 -0.006 0.000 1.213 88 K HN 0.639 nan 8.250 nan 0.000 0.428 89 N N 1.689 120.373 118.700 -0.028 0.000 2.370 89 N HA 0.197 4.937 4.740 0.000 0.000 0.303 89 N C -1.076 174.398 175.510 -0.060 0.000 1.103 89 N CA -0.395 52.628 53.050 -0.044 0.000 0.848 89 N CB 1.083 39.548 38.487 -0.037 0.000 1.235 89 N HN 0.450 nan 8.380 nan 0.000 0.496 90 D N 0.845 121.180 120.400 -0.107 0.000 2.890 90 D HA -0.181 4.459 4.640 0.000 0.000 0.226 90 D C -0.467 175.770 176.300 -0.104 0.000 1.207 90 D CA 0.862 54.767 54.000 -0.158 0.000 0.764 90 D CB -0.818 39.906 40.800 -0.127 0.000 0.948 90 D HN 0.377 nan 8.370 nan 0.000 0.404 91 L N 0.493 121.661 121.223 -0.092 0.000 2.325 91 L HA 0.365 4.705 4.340 0.000 0.000 0.279 91 L C 1.637 178.474 176.870 -0.055 0.000 1.054 91 L CA -0.778 54.035 54.840 -0.046 0.000 0.804 91 L CB 1.395 43.446 42.059 -0.014 0.000 1.200 91 L HN 0.157 nan 8.230 nan 0.000 0.436 92 T N -1.278 113.255 114.554 -0.035 0.000 2.726 92 T HA 0.139 4.489 4.350 0.000 0.000 0.294 92 T C 1.272 175.973 174.700 0.001 0.000 1.013 92 T CA -0.562 61.510 62.100 -0.046 0.000 0.996 92 T CB 0.713 69.574 68.868 -0.011 0.000 1.016 92 T HN 0.771 nan 8.240 nan 0.000 0.529 93 R N 0.561 121.069 120.500 0.014 0.000 2.096 93 R HA -0.115 4.225 4.340 0.000 0.000 0.235 93 R C 1.669 177.993 176.300 0.039 0.000 1.127 93 R CA 1.508 57.629 56.100 0.034 0.000 0.968 93 R CB -0.594 29.725 30.300 0.032 0.000 0.861 93 R HN 0.639 nan 8.270 nan 0.000 0.440 94 E N 1.428 121.649 120.200 0.034 0.000 2.072 94 E HA -0.134 4.216 4.350 0.000 0.000 0.191 94 E C 1.865 178.484 176.600 0.033 0.000 0.985 94 E CA 1.654 58.076 56.400 0.037 0.000 0.801 94 E CB -0.068 29.653 29.700 0.034 0.000 0.750 94 E HN 0.540 nan 8.360 nan 0.000 0.452 95 E N 0.104 120.320 120.200 0.026 0.000 2.150 95 E HA -0.118 4.232 4.350 0.000 0.000 0.193 95 E C 2.048 178.664 176.600 0.026 0.000 0.985 95 E CA 0.627 57.039 56.400 0.019 0.000 0.814 95 E CB -0.094 29.615 29.700 0.015 0.000 0.752 95 E HN 0.277 nan 8.360 nan 0.000 0.466 96 I N 0.570 121.165 120.570 0.041 0.000 2.202 96 I HA -0.245 3.925 4.170 0.000 0.000 0.242 96 I C 2.302 178.470 176.117 0.084 0.000 1.091 96 I CA 0.823 62.162 61.300 0.065 0.000 1.368 96 I CB -0.146 37.900 38.000 0.077 0.000 1.058 96 I HN -0.005 nan 8.210 nan 0.000 0.410 97 V N 0.651 120.621 119.914 0.092 0.000 2.343 97 V HA -0.292 3.828 4.120 0.000 0.000 0.247 97 V C 2.467 178.553 176.094 -0.014 0.000 1.051 97 V CA 2.040 64.420 62.300 0.133 0.000 1.036 97 V CB -0.678 31.244 31.823 0.166 0.000 0.654 97 V HN 0.489 nan 8.190 nan 0.000 0.451 98 E N -0.035 120.152 120.200 -0.021 0.000 2.077 98 E HA -0.264 4.086 4.350 0.000 0.000 0.193 98 E C 2.207 178.742 176.600 -0.109 0.000 0.989 98 E CA 1.569 57.925 56.400 -0.074 0.000 0.800 98 E CB -0.110 29.571 29.700 -0.031 0.000 0.746 98 E HN 0.454 nan 8.360 nan 0.000 0.452 99 L N 0.684 121.878 121.223 -0.047 0.000 1.994 99 L HA -0.205 4.135 4.340 0.000 0.000 0.208 99 L C 2.305 179.155 176.870 -0.034 0.000 1.071 99 L CA 1.777 56.605 54.840 -0.019 0.000 0.745 99 L CB -0.443 41.635 42.059 0.032 0.000 0.892 99 L HN 0.202 nan 8.230 nan 0.000 0.431 100 M N -0.690 118.893 119.600 -0.028 0.000 2.117 100 M HA -0.199 4.281 4.480 0.000 0.000 0.262 100 M C 2.475 178.467 176.300 -0.513 0.000 1.065 100 M CA 1.661 56.957 55.300 -0.006 0.000 1.114 100 M CB -1.294 31.439 32.600 0.222 0.000 1.361 100 M HN 0.369 nan 8.290 nan 0.000 0.408 101 R N 0.524 120.462 120.500 -0.936 0.000 2.070 101 R HA -0.180 4.160 4.340 0.000 0.000 0.233 101 R C 1.650 177.630 176.300 -0.533 0.000 1.137 101 R CA 1.986 57.375 56.100 -1.185 0.000 0.945 101 R CB -0.119 29.642 30.300 -0.898 0.000 0.845 101 R HN 0.249 nan 8.270 nan 0.000 0.430 102 D N -0.066 120.148 120.400 -0.310 0.000 2.104 102 D HA -0.145 4.495 4.640 0.000 0.000 0.194 102 D C 1.962 178.190 176.300 -0.121 0.000 0.994 102 D CA 1.356 55.255 54.000 -0.169 0.000 0.830 102 D CB -0.286 40.453 40.800 -0.101 0.000 0.959 102 D HN 0.099 nan 8.370 nan 0.000 0.452 103 V N 1.269 121.143 119.914 -0.066 0.000 2.407 103 V HA -0.229 3.892 4.120 0.000 0.000 0.248 103 V C 2.543 178.678 176.094 0.069 0.000 1.055 103 V CA 1.982 64.320 62.300 0.064 0.000 1.049 103 V CB -0.702 31.260 31.823 0.232 0.000 0.662 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 S N -0.274 115.293 115.700 -0.221 0.000 2.447 104 S HA -0.152 4.318 4.470 0.000 0.000 0.233 104 S C 1.725 176.223 174.600 -0.170 0.000 1.006 104 S CA 1.049 58.984 58.200 -0.442 0.000 0.957 104 S CB -0.369 62.230 63.200 -1.001 0.000 0.773 104 S HN 0.649 nan 8.310 nan 0.000 0.507 105 K N 0.892 121.207 120.400 -0.142 0.000 2.404 105 K HA 0.234 4.554 4.320 0.000 0.000 0.194 105 K C 0.298 176.860 176.600 -0.063 0.000 1.023 105 K CA 0.041 56.273 56.287 -0.092 0.000 1.094 105 K CB 0.223 32.657 32.500 -0.109 0.000 0.841 105 K HN 0.573 nan 8.250 nan 0.000 0.523 106 E N 1.337 121.494 120.200 -0.071 0.000 2.371 106 E HA -0.019 4.331 4.350 0.000 0.000 0.257 106 E C -0.518 175.963 176.600 -0.199 0.000 1.134 106 E CA -0.246 56.048 56.400 -0.176 0.000 0.919 106 E CB 0.595 30.109 29.700 -0.310 0.000 1.025 106 E HN -0.037 nan 8.360 nan 0.000 0.438 107 D N 1.049 121.330 120.400 -0.199 0.000 2.365 107 D HA 0.017 4.657 4.640 0.000 0.000 0.237 107 D C -0.110 176.075 176.300 -0.192 0.000 1.190 107 D CA 0.056 53.985 54.000 -0.118 0.000 0.867 107 D CB 0.243 41.002 40.800 -0.069 0.000 1.050 107 D HN 0.442 nan 8.370 nan 0.000 0.491 108 H N 2.336 121.387 119.070 -0.033 0.000 2.519 108 H HA 0.088 4.645 4.556 0.000 0.000 0.289 108 H C 1.477 176.755 175.328 -0.083 0.000 1.040 108 H CA -0.111 55.910 56.048 -0.045 0.000 1.165 108 H CB 0.559 30.297 29.762 -0.042 0.000 1.462 108 H HN 0.318 nan 8.280 nan 0.000 0.555 109 S N 0.956 116.672 115.700 0.026 0.000 2.380 109 S HA -0.154 4.316 4.470 0.000 0.000 0.229 109 S C 1.751 176.346 174.600 -0.008 0.000 1.043 109 S CA 1.377 59.582 58.200 0.008 0.000 1.038 109 S CB 0.015 63.236 63.200 0.036 0.000 0.872 109 S HN 0.493 nan 8.310 nan 0.000 0.456 110 K N 0.432 120.841 120.400 0.016 0.000 2.437 110 K HA 0.178 4.498 4.320 0.000 0.000 0.198 110 K C 0.023 176.636 176.600 0.023 0.000 1.024 110 K CA 0.057 56.395 56.287 0.085 0.000 1.148 110 K CB 0.357 32.905 32.500 0.079 0.000 0.860 110 K HN 0.192 nan 8.250 nan 0.000 0.515 111 R N -0.069 120.361 120.500 -0.118 0.000 2.460 111 R HA 0.224 4.564 4.340 0.000 0.000 0.303 111 R C 0.580 176.674 176.300 -0.343 0.000 0.968 111 R CA -0.297 55.738 56.100 -0.109 0.000 0.889 111 R CB 1.565 31.887 30.300 0.037 0.000 1.123 111 R HN -0.075 nan 8.270 nan 0.000 0.455 112 S N 0.378 115.972 115.700 -0.176 0.000 2.428 112 S HA -0.062 4.408 4.470 0.000 0.000 0.230 112 S C 0.673 175.210 174.600 -0.106 0.000 1.014 112 S CA 0.981 59.109 58.200 -0.120 0.000 0.957 112 S CB 0.079 63.355 63.200 0.127 0.000 0.784 112 S HN 0.799 nan 8.310 nan 0.000 0.499 113 S N -0.476 115.196 115.700 -0.046 0.000 2.757 113 S HA 0.728 5.198 4.470 0.000 0.000 0.285 113 S C -1.643 173.028 174.600 0.118 0.000 1.196 113 S CA -0.934 57.268 58.200 0.004 0.000 0.856 113 S CB 1.344 64.573 63.200 0.048 0.000 1.212 113 S HN 0.140 nan 8.310 nan 0.000 0.516 114 F N 0.517 120.392 119.950 -0.125 0.000 2.581 114 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 114 F C -1.794 173.782 175.800 -0.373 0.000 1.113 114 F CA -0.603 57.261 58.000 -0.226 0.000 0.935 114 F CB 1.894 40.659 39.000 -0.391 0.000 1.232 114 F HN 0.608 nan 8.300 nan 0.000 0.445 115 V N 4.941 124.025 119.914 -1.382 0.000 2.709 115 V HA 0.528 4.648 4.120 0.000 0.000 0.308 115 V C -1.138 173.999 176.094 -1.594 0.000 1.062 115 V CA -0.895 60.608 62.300 -1.328 0.000 0.901 115 V CB 1.680 32.816 31.823 -1.144 0.000 1.003 115 V HN 1.006 nan 8.190 nan 0.000 0.425 116 C N 5.573 124.083 119.300 -1.317 0.000 2.431 116 C HA 0.838 5.298 4.460 0.000 0.000 0.321 116 C C -0.712 173.966 174.990 -0.520 0.000 1.202 116 C CA -0.174 58.317 59.018 -0.879 0.000 1.398 116 C CB 0.780 28.061 27.740 -0.766 0.000 2.047 116 C HN 0.727 nan 8.230 nan 0.000 0.465 117 V N 7.300 126.998 119.914 -0.360 0.000 2.448 117 V HA 0.508 4.628 4.120 0.000 0.000 0.295 117 V C -0.306 175.735 176.094 -0.087 0.000 1.025 117 V CA -0.378 61.796 62.300 -0.210 0.000 0.859 117 V CB 1.557 33.245 31.823 -0.226 0.000 0.988 117 V HN 0.772 nan 8.190 nan 0.000 0.431 118 L N 6.222 127.436 121.223 -0.015 0.000 2.298 118 L HA 0.600 4.940 4.340 0.000 0.000 0.284 118 L C -0.822 176.068 176.870 0.033 0.000 1.013 118 L CA -0.357 54.502 54.840 0.032 0.000 0.824 118 L CB 1.444 43.550 42.059 0.079 0.000 1.221 118 L HN 0.439 nan 8.230 nan 0.000 0.418 119 L N 3.361 124.602 121.223 0.031 0.000 2.318 119 L HA 0.690 5.030 4.340 0.000 0.000 0.277 119 L C -0.080 176.828 176.870 0.064 0.000 1.008 119 L CA -0.007 54.852 54.840 0.033 0.000 0.846 119 L CB 1.547 43.611 42.059 0.010 0.000 1.220 119 L HN 0.677 nan 8.230 nan 0.000 0.423 120 S N 0.304 116.056 115.700 0.087 0.000 2.669 120 S HA 0.408 4.878 4.470 0.000 0.000 0.266 120 S C -1.229 173.433 174.600 0.102 0.000 1.149 120 S CA -0.737 57.563 58.200 0.166 0.000 0.842 120 S CB 1.058 64.433 63.200 0.293 0.000 1.160 120 S HN 0.583 nan 8.310 nan 0.000 0.487 121 H N 0.115 119.309 119.070 0.207 0.000 2.603 121 H HA 0.630 5.186 4.556 0.000 0.000 0.370 121 H C 0.656 176.180 175.328 0.327 0.000 1.225 121 H CA 0.886 56.960 56.048 0.043 0.000 1.410 121 H CB 0.963 30.494 29.762 -0.384 0.000 1.495 121 H HN 0.931 nan 8.280 nan 0.000 0.602 122 G N 0.136 109.205 108.800 0.448 0.000 2.495 122 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 122 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 122 G C -1.350 173.739 174.900 0.315 0.000 1.397 122 G CA -0.692 44.679 45.100 0.451 0.000 0.790 122 G HN 0.518 nan 8.290 nan 0.000 0.486 123 E N -0.907 119.415 120.200 0.203 0.000 2.459 123 E HA 0.388 4.738 4.350 0.000 0.000 0.275 123 E C -1.182 175.452 176.600 0.056 0.000 0.987 123 E CA -1.041 55.435 56.400 0.127 0.000 0.828 123 E CB 2.079 31.863 29.700 0.140 0.000 1.428 123 E HN 0.415 nan 8.360 nan 0.000 0.457 124 E N 0.188 120.409 120.200 0.036 0.000 2.585 124 E HA 0.127 4.477 4.350 0.000 0.000 0.252 124 E C 0.675 177.270 176.600 -0.008 0.000 0.981 124 E CA 1.677 58.085 56.400 0.013 0.000 0.943 124 E CB -0.184 29.522 29.700 0.009 0.000 0.923 124 E HN 0.729 nan 8.360 nan 0.000 0.486 125 G N 3.907 112.697 108.800 -0.016 0.000 2.168 125 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 125 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 125 G C 0.239 175.102 174.900 -0.063 0.000 0.977 125 G CA 0.420 45.496 45.100 -0.039 0.000 0.659 125 G HN 0.501 nan 8.290 nan 0.000 0.533 126 I N -0.366 120.164 120.570 -0.068 0.000 2.730 126 I HA 0.699 4.869 4.170 0.000 0.000 0.298 126 I C -0.753 175.291 176.117 -0.122 0.000 1.089 126 I CA -1.303 59.909 61.300 -0.147 0.000 1.041 126 I CB 2.054 39.900 38.000 -0.257 0.000 1.235 126 I HN 0.028 nan 8.210 nan 0.000 0.423 127 I N 4.707 125.183 120.570 -0.156 0.000 2.545 127 I HA 0.466 4.636 4.170 0.000 0.000 0.292 127 I C -1.366 174.694 176.117 -0.094 0.000 1.040 127 I CA -0.246 61.039 61.300 -0.024 0.000 1.068 127 I CB 1.520 39.546 38.000 0.044 0.000 1.251 127 I HN 0.205 nan 8.210 nan 0.000 0.424 128 F N 5.596 125.632 119.950 0.143 0.000 2.404 128 F HA 0.637 5.164 4.527 -0.000 0.000 0.345 128 F C 1.173 177.119 175.800 0.243 0.000 1.110 128 F CA 0.063 58.177 58.000 0.190 0.000 1.130 128 F CB 1.272 40.402 39.000 0.218 0.000 1.129 128 F HN 0.557 nan 8.300 nan 0.000 0.500 129 G N 0.429 109.416 108.800 0.311 0.000 2.588 129 G HA2 0.309 4.269 3.960 0.000 0.000 0.281 129 G HA3 0.309 4.269 3.960 0.000 0.000 0.281 129 G C 0.849 175.882 174.900 0.221 0.000 1.236 129 G CA -0.078 45.126 45.100 0.174 0.000 0.969 129 G HN 0.684 nan 8.290 nan 0.000 0.504 130 T N -2.006 112.517 114.554 -0.053 0.000 3.072 130 T HA -0.104 4.246 4.350 0.000 0.000 0.266 130 T C 1.229 175.769 174.700 -0.267 0.000 1.127 130 T CA 1.343 63.321 62.100 -0.204 0.000 1.107 130 T CB -0.135 68.485 68.868 -0.413 0.000 0.910 130 T HN 0.581 nan 8.240 nan 0.000 0.513 131 N N 0.621 119.197 118.700 -0.207 0.000 2.194 131 N HA 0.390 5.130 4.740 0.000 0.000 0.231 131 N C 0.443 176.000 175.510 0.078 0.000 1.247 131 N CA 0.094 53.063 53.050 -0.136 0.000 0.884 131 N CB 0.879 39.260 38.487 -0.177 0.000 1.146 131 N HN 0.605 nan 8.380 nan 0.000 0.516 132 G N 0.508 109.419 108.800 0.185 0.000 2.336 132 G HA2 0.215 4.175 3.960 0.000 0.000 0.300 132 G HA3 0.215 4.175 3.960 0.000 0.000 0.300 132 G C -3.613 171.400 174.900 0.188 0.000 1.375 132 G CA -0.872 44.364 45.100 0.227 0.000 0.885 132 G HN -0.000 nan 8.290 nan 0.000 0.599 133 P HA 0.566 nan 4.420 nan 0.000 0.276 133 P C -0.696 176.481 177.300 -0.207 0.000 1.244 133 P CA -0.372 62.466 63.100 -0.436 0.000 0.801 133 P CB 1.981 33.286 31.700 -0.658 0.000 1.006 134 V N 1.847 121.629 119.914 -0.219 0.000 2.623 134 V HA 0.181 4.301 4.120 0.000 0.000 0.304 134 V C -0.266 175.759 176.094 -0.115 0.000 1.054 134 V CA -0.630 61.610 62.300 -0.100 0.000 0.882 134 V CB 1.649 33.459 31.823 -0.022 0.000 1.002 134 V HN 0.446 nan 8.190 nan 0.000 0.424 135 D N 3.266 123.610 120.400 -0.093 0.000 2.425 135 D HA 0.205 4.845 4.640 0.000 0.000 0.247 135 D C 1.250 177.506 176.300 -0.074 0.000 1.147 135 D CA 0.138 54.083 54.000 -0.092 0.000 0.879 135 D CB 1.583 42.331 40.800 -0.085 0.000 1.179 135 D HN 0.383 nan 8.370 nan 0.000 0.456 136 L N 2.397 123.573 121.223 -0.077 0.000 2.079 136 L HA -0.231 4.109 4.340 0.000 0.000 0.210 136 L C 2.206 179.007 176.870 -0.114 0.000 1.081 136 L CA 1.106 55.898 54.840 -0.079 0.000 0.752 136 L CB -0.264 41.746 42.059 -0.082 0.000 0.896 136 L HN 0.287 nan 8.230 nan 0.000 0.433 137 K N 0.789 121.120 120.400 -0.115 0.000 2.103 137 K HA -0.221 4.099 4.320 0.000 0.000 0.207 137 K C 2.066 178.570 176.600 -0.160 0.000 1.048 137 K CA 1.466 57.672 56.287 -0.134 0.000 0.930 137 K CB -0.123 32.309 32.500 -0.113 0.000 0.716 137 K HN 0.079 nan 8.250 nan 0.000 0.444 138 K N -0.008 120.305 120.400 -0.145 0.000 2.097 138 K HA -0.066 4.254 4.320 0.000 0.000 0.206 138 K C 1.894 178.368 176.600 -0.210 0.000 1.049 138 K CA 1.368 57.529 56.287 -0.209 0.000 0.933 138 K CB -0.060 32.368 32.500 -0.120 0.000 0.717 138 K HN 0.132 nan 8.250 nan 0.000 0.442 139 I N 0.723 121.290 120.570 -0.005 0.000 2.233 139 I HA -0.235 3.935 4.170 0.000 0.000 0.243 139 I C 2.404 178.681 176.117 0.267 0.000 1.093 139 I CA 1.638 63.078 61.300 0.235 0.000 1.380 139 I CB -0.520 37.606 38.000 0.210 0.000 1.067 139 I HN 0.360 nan 8.210 nan 0.000 0.413 140 T N -1.792 112.736 114.554 -0.044 0.000 2.951 140 T HA -0.073 4.277 4.350 0.000 0.000 0.268 140 T C 1.675 176.399 174.700 0.039 0.000 1.073 140 T CA 0.926 62.953 62.100 -0.122 0.000 1.134 140 T CB -0.442 68.133 68.868 -0.487 0.000 0.884 140 T HN 0.170 nan 8.240 nan 0.000 0.479 141 N N 1.137 119.761 118.700 -0.126 0.000 2.205 141 N HA -0.010 4.730 4.740 0.000 0.000 0.186 141 N C 1.236 176.635 175.510 -0.185 0.000 1.015 141 N CA 0.840 53.775 53.050 -0.192 0.000 0.862 141 N CB -0.647 37.646 38.487 -0.323 0.000 0.986 141 N HN 0.432 nan 8.380 nan 0.000 0.429 142 F N -0.343 119.531 119.950 -0.126 0.000 2.333 142 F HA -0.066 4.461 4.527 0.001 0.000 0.300 142 F C 1.300 176.760 175.800 -0.566 0.000 1.083 142 F CA 0.715 58.486 58.000 -0.380 0.000 1.395 142 F CB -0.495 38.158 39.000 -0.579 0.000 1.056 142 F HN -0.014 nan 8.300 nan 0.000 0.529 143 F N -0.705 119.315 119.950 0.116 0.000 2.664 143 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 143 F C 1.105 176.913 175.800 0.013 0.000 1.092 143 F CA -0.605 57.412 58.000 0.029 0.000 1.305 143 F CB -0.486 38.566 39.000 0.087 0.000 1.054 143 F HN -0.383 nan 8.300 nan 0.000 0.565 144 R N 0.159 120.718 120.500 0.098 0.000 2.758 144 R HA 0.040 4.380 4.340 0.000 0.000 0.263 144 R C 1.804 178.132 176.300 0.047 0.000 1.010 144 R CA 0.524 56.657 56.100 0.055 0.000 1.114 144 R CB 0.128 30.428 30.300 -0.000 0.000 0.985 144 R HN 0.358 nan 8.270 nan 0.000 0.439 145 G N 1.392 110.220 108.800 0.046 0.000 2.462 145 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 145 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 145 G C 0.768 175.682 174.900 0.024 0.000 1.121 145 G CA 1.161 46.285 45.100 0.040 0.000 0.758 145 G HN 0.823 nan 8.290 nan 0.000 0.559 146 D N -0.623 119.784 120.400 0.012 0.000 2.360 146 D HA 0.046 4.686 4.640 0.000 0.000 0.210 146 D C 2.093 178.389 176.300 -0.005 0.000 1.047 146 D CA -0.041 53.961 54.000 0.004 0.000 0.854 146 D CB -0.207 40.593 40.800 -0.000 0.000 0.936 146 D HN 0.326 nan 8.370 nan 0.000 0.514 147 R N -0.770 119.723 120.500 -0.012 0.000 2.307 147 R HA 0.238 4.578 4.340 0.000 0.000 0.200 147 R C 0.110 176.388 176.300 -0.038 0.000 0.893 147 R CA 0.068 56.153 56.100 -0.024 0.000 1.042 147 R CB 0.746 31.024 30.300 -0.036 0.000 1.059 147 R HN 0.090 nan 8.270 nan 0.000 0.530 148 C N 2.209 121.490 119.300 -0.032 0.000 3.002 148 C HA 0.370 4.830 4.460 0.000 0.000 0.248 148 C C 1.272 176.259 174.990 -0.006 0.000 1.153 148 C CA -0.822 58.171 59.018 -0.041 0.000 1.502 148 C CB 0.058 27.746 27.740 -0.087 0.000 1.805 148 C HN 0.333 nan 8.230 nan 0.000 0.450 149 R N 1.693 122.195 120.500 0.005 0.000 2.120 149 R HA -0.076 4.264 4.340 0.000 0.000 0.234 149 R C 2.163 178.476 176.300 0.023 0.000 1.123 149 R CA 1.647 57.757 56.100 0.016 0.000 0.975 149 R CB -0.733 29.576 30.300 0.016 0.000 0.866 149 R HN 0.841 nan 8.270 nan 0.000 0.446 150 S N -0.099 115.621 115.700 0.033 0.000 2.603 150 S HA 0.057 4.527 4.470 0.000 0.000 0.229 150 S C 1.698 176.303 174.600 0.009 0.000 0.972 150 S CA 0.451 58.676 58.200 0.043 0.000 0.935 150 S CB -0.089 63.166 63.200 0.092 0.000 0.769 150 S HN 0.231 nan 8.310 nan 0.000 0.536 151 L N 0.906 122.117 121.223 -0.020 0.000 2.858 151 L HA 0.220 4.560 4.340 0.000 0.000 0.251 151 L C 0.037 176.900 176.870 -0.011 0.000 1.149 151 L CA -0.155 54.650 54.840 -0.059 0.000 0.955 151 L CB 0.178 42.164 42.059 -0.122 0.000 1.289 151 L HN 0.163 nan 8.230 nan 0.000 0.542 152 T N 0.587 115.150 114.554 0.015 0.000 2.908 152 T HA 0.240 4.590 4.350 0.000 0.000 0.301 152 T C 1.236 175.971 174.700 0.059 0.000 1.019 152 T CA 1.083 63.207 62.100 0.040 0.000 1.152 152 T CB 0.889 69.783 68.868 0.042 0.000 0.966 152 T HN 0.562 nan 8.240 nan 0.000 0.540 153 G N 2.848 111.701 108.800 0.088 0.000 2.179 153 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 153 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 153 G C 0.041 175.038 174.900 0.162 0.000 0.977 153 G CA 0.191 45.378 45.100 0.146 0.000 0.641 153 G HN 0.667 nan 8.290 nan 0.000 0.533 154 K N 1.331 121.748 120.400 0.030 0.000 2.156 154 K HA 0.531 4.851 4.320 0.000 0.000 0.254 154 K C -2.479 173.963 176.600 -0.264 0.000 0.950 154 K CA -2.066 54.150 56.287 -0.119 0.000 0.849 154 K CB 2.320 34.749 32.500 -0.117 0.000 1.100 154 K HN 0.017 nan 8.250 nan 0.000 0.434 155 P HA 0.058 nan 4.420 nan 0.000 0.271 155 P C -1.319 175.876 177.300 -0.175 0.000 1.220 155 P CA -0.098 62.717 63.100 -0.475 0.000 0.768 155 P CB 0.551 31.833 31.700 -0.696 0.000 0.848 156 K N 3.760 124.125 120.400 -0.058 0.000 2.449 156 K HA 0.450 4.770 4.320 0.000 0.000 0.257 156 K C -0.362 176.227 176.600 -0.017 0.000 0.989 156 K CA -0.527 55.767 56.287 0.012 0.000 0.916 156 K CB 1.140 33.750 32.500 0.183 0.000 1.136 156 K HN 0.429 nan 8.250 nan 0.000 0.439 157 L N 3.764 124.825 121.223 -0.269 0.000 2.282 157 L HA 0.531 4.871 4.340 0.000 0.000 0.288 157 L C -0.734 175.805 176.870 -0.551 0.000 1.033 157 L CA -0.807 53.877 54.840 -0.259 0.000 0.807 157 L CB 0.430 42.341 42.059 -0.247 0.000 1.209 157 L HN 0.402 nan 8.230 nan 0.000 0.423 158 F N 3.740 123.606 119.950 -0.140 0.000 2.427 158 F HA 0.512 5.039 4.527 0.001 0.000 0.348 158 F C 0.113 175.853 175.800 -0.100 0.000 1.125 158 F CA -0.422 57.496 58.000 -0.136 0.000 0.989 158 F CB 1.517 40.474 39.000 -0.072 0.000 1.165 158 F HN 0.252 nan 8.300 nan 0.000 0.442 159 I N 5.465 126.015 120.570 -0.033 0.000 2.330 159 I HA 0.396 4.566 4.170 0.000 0.000 0.289 159 I C -0.588 175.538 176.117 0.016 0.000 1.001 159 I CA -0.363 60.927 61.300 -0.017 0.000 1.193 159 I CB 1.049 39.007 38.000 -0.070 0.000 1.345 159 I HN 0.422 nan 8.210 nan 0.000 0.461 160 I N 6.146 126.741 120.570 0.042 0.000 2.410 160 I HA 0.238 4.408 4.170 0.000 0.000 0.286 160 I C -0.389 175.752 176.117 0.041 0.000 1.009 160 I CA -0.695 60.635 61.300 0.049 0.000 1.111 160 I CB 1.665 39.702 38.000 0.063 0.000 1.262 160 I HN 0.472 nan 8.210 nan 0.000 0.443 161 Q N 6.516 126.339 119.800 0.038 0.000 2.431 161 Q HA 0.807 5.147 4.340 0.000 0.000 0.249 161 Q C -1.210 174.820 176.000 0.049 0.000 1.025 161 Q CA -0.354 55.470 55.803 0.035 0.000 0.835 161 Q CB 1.308 30.060 28.738 0.024 0.000 1.207 161 Q HN 0.794 nan 8.270 nan 0.000 0.490 162 A N 2.167 125.021 122.820 0.057 0.000 2.583 162 A HA 0.511 4.832 4.320 0.000 0.000 0.292 162 A C -0.892 176.739 177.584 0.078 0.000 1.045 162 A CA -0.752 51.334 52.037 0.081 0.000 0.672 162 A CB 0.397 19.464 19.000 0.112 0.000 1.283 162 A HN 0.663 nan 8.150 nan 0.000 0.419 163 C N 0.139 119.497 119.300 0.096 0.000 2.700 163 C HA 0.494 4.954 4.460 0.000 0.000 0.397 163 C C 1.590 176.625 174.990 0.074 0.000 1.301 163 C CA 0.041 59.106 59.018 0.078 0.000 2.219 163 C CB -0.035 27.753 27.740 0.079 0.000 2.699 163 C HN 0.814 nan 8.230 nan 0.000 0.669 164 R N 0.754 121.286 120.500 0.053 0.000 2.590 164 R HA 0.406 4.746 4.340 0.000 0.000 0.410 164 R C 0.395 176.716 176.300 0.035 0.000 1.010 164 R CA 0.306 56.432 56.100 0.043 0.000 1.155 164 R CB 0.671 30.989 30.300 0.031 0.000 1.455 164 R HN 0.999 nan 8.270 nan 0.000 0.567 165 G N -0.162 108.660 108.800 0.038 0.000 2.345 165 G HA2 -0.082 3.878 3.960 0.000 0.000 0.285 165 G HA3 -0.082 3.878 3.960 0.000 0.000 0.285 165 G C -0.097 174.816 174.900 0.022 0.000 1.297 165 G CA -0.150 44.967 45.100 0.028 0.000 0.875 165 G HN -0.039 nan 8.290 nan 0.000 0.506 166 T N -1.714 112.848 114.554 0.014 0.000 3.182 166 T HA 0.448 4.798 4.350 0.000 0.000 0.277 166 T C 0.266 174.970 174.700 0.006 0.000 1.013 166 T CA 0.171 62.276 62.100 0.007 0.000 0.900 166 T CB 0.271 69.140 68.868 0.001 0.000 1.098 166 T HN 0.477 nan 8.240 nan 0.000 0.543 167 E N 1.241 121.446 120.200 0.008 0.000 2.343 167 E HA 0.541 4.891 4.350 0.000 0.000 0.269 167 E C -0.795 175.809 176.600 0.007 0.000 1.047 167 E CA -0.487 55.917 56.400 0.007 0.000 0.874 167 E CB 1.261 30.965 29.700 0.007 0.000 1.033 167 E HN 0.362 nan 8.360 nan 0.000 0.409 168 L N 1.837 123.063 121.223 0.005 0.000 2.365 168 L HA 0.303 4.643 4.340 0.000 0.000 0.273 168 L C -0.330 176.543 176.870 0.005 0.000 1.000 168 L CA -0.808 54.035 54.840 0.005 0.000 0.819 168 L CB 1.736 43.797 42.059 0.003 0.000 1.284 168 L HN 0.435 nan 8.230 nan 0.000 0.418 169 D N 1.374 121.778 120.400 0.006 0.000 2.359 169 D HA 0.159 4.799 4.640 0.000 0.000 0.230 169 D C 0.410 176.713 176.300 0.005 0.000 1.118 169 D CA -0.360 53.643 54.000 0.005 0.000 0.844 169 D CB 1.618 42.422 40.800 0.007 0.000 1.059 169 D HN 0.561 nan 8.370 nan 0.000 0.493 170 C N 3.175 122.477 119.300 0.004 0.000 2.500 170 C HA 0.310 4.770 4.460 0.000 0.000 0.273 170 C C 1.431 176.423 174.990 0.003 0.000 1.428 170 C CA 0.505 59.525 59.018 0.003 0.000 1.766 170 C CB -1.464 26.277 27.740 0.002 0.000 1.817 170 C HN 0.877 nan 8.230 nan 0.000 0.543 171 G N 0.638 109.440 108.800 0.004 0.000 2.877 171 G HA2 -0.087 3.873 3.960 0.000 0.000 0.279 171 G HA3 -0.087 3.873 3.960 0.000 0.000 0.279 171 G C -1.032 173.870 174.900 0.003 0.000 1.431 171 G CA 0.011 45.113 45.100 0.004 0.000 0.883 171 G HN 0.548 nan 8.290 nan 0.000 0.547 172 I N -0.271 120.301 120.570 0.003 0.000 2.607 172 I HA 0.502 4.672 4.170 0.000 0.000 0.290 172 I C 0.050 176.169 176.117 0.002 0.000 1.129 172 I CA -0.937 60.364 61.300 0.002 0.000 1.042 172 I CB 1.812 39.814 38.000 0.003 0.000 1.242 172 I HN 0.729 nan 8.210 nan 0.000 0.421 173 E N 4.735 124.936 120.200 0.002 0.000 2.414 173 E HA 0.299 4.649 4.350 0.000 0.000 0.263 173 E C -0.178 176.423 176.600 0.002 0.000 1.000 173 E CA 0.149 56.550 56.400 0.002 0.000 0.914 173 E CB 0.481 30.182 29.700 0.002 0.000 0.948 173 E HN 0.698 nan 8.360 nan 0.000 0.444 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.350 4.350 0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658