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 3dky_1_F DATA FIRST_RESID 4 DATA SEQUENCE EKARYFTFLL YPESIPSDWE LKLETLGVPM AISPLHDKDX XXXXXXXXXX DATA SEQUENCE AHYHVLYIAK NPVTADSVRK KIKLLLGEKS LAMVQVVLNV ENMYLYLTHE DATA SEQUENCE SKDAIAKKKH VYDKADIKLI NNFDIDRYVT LDVEEKTELF NVVVSLIRAY DATA SEQUENCE TLQNIFDLYD FIDENGETYG LTINLVNEVI AGKTGFMKLL FDGAYQRSKR DATA SEQUENCE G 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.636 176.600 0.061 0.000 1.382 4 E CA 0.000 56.424 56.400 0.040 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 K N 0.816 121.246 120.400 0.049 0.000 2.267 5 K HA 0.914 5.234 4.320 -0.001 0.000 0.246 5 K C -1.013 175.599 176.600 0.019 0.000 0.954 5 K CA -0.668 55.660 56.287 0.067 0.000 0.824 5 K CB 2.105 34.638 32.500 0.055 0.000 1.167 5 K HN 0.502 nan 8.250 nan 0.000 0.431 6 A N 1.143 123.971 122.820 0.013 0.000 2.601 6 A HA 0.381 4.701 4.320 -0.001 0.000 0.291 6 A C -0.300 177.162 177.584 -0.204 0.000 1.075 6 A CA -0.706 51.239 52.037 -0.154 0.000 0.671 6 A CB 1.374 20.205 19.000 -0.283 0.000 1.277 6 A HN 0.772 nan 8.150 nan 0.000 0.417 7 R N -1.080 119.189 120.500 -0.385 0.000 2.156 7 R HA 0.118 4.457 4.340 -0.001 0.000 0.207 7 R C -0.667 175.336 176.300 -0.495 0.000 1.040 7 R CA 1.037 56.854 56.100 -0.472 0.000 1.013 7 R CB -0.002 29.784 30.300 -0.857 0.000 0.931 7 R HN 0.662 nan 8.270 nan 0.000 0.465 8 Y N -0.068 120.041 120.300 -0.319 0.000 2.331 8 Y HA 0.354 4.903 4.550 -0.001 0.000 0.338 8 Y C -0.418 175.217 175.900 -0.440 0.000 0.976 8 Y CA -0.977 56.996 58.100 -0.211 0.000 1.137 8 Y CB 0.753 39.108 38.460 -0.174 0.000 1.172 8 Y HN -0.202 nan 8.280 nan 0.000 0.478 9 F N 0.004 120.094 119.950 0.232 0.000 2.631 9 F HA 0.758 5.284 4.527 -0.001 0.000 0.328 9 F C 0.157 175.970 175.800 0.022 0.000 1.067 9 F CA -1.158 56.919 58.000 0.129 0.000 0.969 9 F CB 2.152 41.227 39.000 0.125 0.000 1.332 9 F HN 0.256 nan 8.300 nan 0.000 0.490 10 T N 1.098 115.747 114.554 0.159 0.000 2.903 10 T HA 0.798 5.148 4.350 -0.001 0.000 0.299 10 T C -1.593 173.107 174.700 0.000 0.000 1.093 10 T CA -0.448 61.605 62.100 -0.078 0.000 1.002 10 T CB 1.016 69.845 68.868 -0.066 0.000 1.127 10 T HN 0.549 nan 8.240 nan 0.000 0.488 11 F N 1.328 121.325 119.950 0.077 0.000 2.831 11 F HA 0.849 5.375 4.527 -0.001 0.000 0.318 11 F C -2.436 173.353 175.800 -0.017 0.000 1.174 11 F CA -1.698 56.313 58.000 0.018 0.000 0.918 11 F CB 0.402 39.379 39.000 -0.038 0.000 1.364 11 F HN 0.432 nan 8.300 nan 0.000 0.475 12 L N 2.224 123.590 121.223 0.238 0.000 2.346 12 L HA 0.662 5.002 4.340 -0.001 0.000 0.276 12 L C -0.804 175.960 176.870 -0.176 0.000 1.006 12 L CA -0.557 54.228 54.840 -0.093 0.000 0.817 12 L CB 1.698 43.532 42.059 -0.374 0.000 1.272 12 L HN 0.588 nan 8.230 nan 0.000 0.421 13 L N 3.129 124.240 121.223 -0.187 0.000 2.296 13 L HA 0.483 4.823 4.340 -0.001 0.000 0.286 13 L C -1.126 175.533 176.870 -0.351 0.000 1.023 13 L CA -0.514 54.214 54.840 -0.187 0.000 0.812 13 L CB 1.223 43.269 42.059 -0.022 0.000 1.223 13 L HN 0.518 nan 8.230 nan 0.000 0.421 14 Y N 4.076 124.338 120.300 -0.063 0.000 2.335 14 Y HA 0.240 4.789 4.550 -0.001 0.000 0.339 14 Y C -1.543 174.267 175.900 -0.149 0.000 0.987 14 Y CA -1.761 56.282 58.100 -0.096 0.000 1.140 14 Y CB 1.252 39.670 38.460 -0.070 0.000 1.173 14 Y HN 0.488 nan 8.280 nan 0.000 0.486 15 P HA -0.206 nan 4.420 nan 0.000 0.219 15 P C 0.565 177.831 177.300 -0.057 0.000 1.146 15 P CA 1.558 64.581 63.100 -0.129 0.000 0.808 15 P CB 0.263 31.878 31.700 -0.142 0.000 0.779 16 E N -0.633 119.561 120.200 -0.010 0.000 2.358 16 E HA -0.020 4.329 4.350 -0.001 0.000 0.195 16 E C 0.940 177.537 176.600 -0.005 0.000 1.010 16 E CA 0.853 57.247 56.400 -0.011 0.000 0.856 16 E CB -0.598 29.088 29.700 -0.023 0.000 0.795 16 E HN 0.209 nan 8.360 nan 0.000 0.504 17 S N 0.598 116.305 115.700 0.012 0.000 2.809 17 S HA 0.365 4.835 4.470 -0.001 0.000 0.248 17 S C 0.108 174.715 174.600 0.012 0.000 1.071 17 S CA -0.907 57.302 58.200 0.014 0.000 1.059 17 S CB -0.892 62.321 63.200 0.021 0.000 0.923 17 S HN 0.388 nan 8.310 nan 0.000 0.516 18 I N -2.443 118.121 120.570 -0.010 0.000 2.619 18 I HA 0.717 4.886 4.170 -0.001 0.000 0.292 18 I C -3.185 172.958 176.117 0.043 0.000 1.100 18 I CA -2.667 58.633 61.300 -0.000 0.000 1.043 18 I CB 1.388 39.338 38.000 -0.083 0.000 1.239 18 I HN -0.211 nan 8.210 nan 0.000 0.420 19 P HA 0.095 nan 4.420 nan 0.000 0.271 19 P C 0.690 178.135 177.300 0.242 0.000 1.233 19 P CA -0.205 62.981 63.100 0.143 0.000 0.795 19 P CB 0.561 32.342 31.700 0.136 0.000 0.936 20 S N -0.578 115.244 115.700 0.203 0.000 2.436 20 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 20 S C 0.969 175.731 174.600 0.271 0.000 1.014 20 S CA 0.966 59.318 58.200 0.253 0.000 0.950 20 S CB -0.753 62.535 63.200 0.148 0.000 0.784 20 S HN 0.596 nan 8.310 nan 0.000 0.504 21 D N 1.359 121.863 120.400 0.173 0.000 2.336 21 D HA -0.027 4.613 4.640 -0.001 0.000 0.228 21 D C 1.554 177.865 176.300 0.018 0.000 1.120 21 D CA -0.394 53.637 54.000 0.051 0.000 0.839 21 D CB -0.913 39.903 40.800 0.026 0.000 0.932 21 D HN 0.687 nan 8.370 nan 0.000 0.509 22 W N 1.438 122.746 121.300 0.014 0.000 2.304 22 W HA -0.222 4.437 4.660 -0.001 0.000 0.315 22 W C 1.331 177.846 176.519 -0.006 0.000 1.233 22 W CA 1.267 58.618 57.345 0.010 0.000 1.261 22 W CB -1.113 28.359 29.460 0.021 0.000 1.150 22 W HN 0.190 nan 8.180 nan 0.000 0.494 23 E N 0.713 120.076 120.200 -1.394 0.000 2.153 23 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 23 E C 2.308 178.593 176.600 -0.525 0.000 0.988 23 E CA 1.463 57.097 56.400 -1.277 0.000 0.811 23 E CB -0.210 28.679 29.700 -1.351 0.000 0.746 23 E HN 0.195 nan 8.360 nan 0.000 0.466 24 L N 0.844 121.857 121.223 -0.350 0.000 2.179 24 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 24 L C 1.942 178.750 176.870 -0.103 0.000 1.096 24 L CA 1.442 56.174 54.840 -0.180 0.000 0.779 24 L CB -0.014 41.968 42.059 -0.128 0.000 0.922 24 L HN -0.063 nan 8.230 nan 0.000 0.443 25 K N -0.928 119.427 120.400 -0.074 0.000 2.103 25 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 25 K C 1.986 178.598 176.600 0.020 0.000 1.052 25 K CA 1.031 57.317 56.287 -0.002 0.000 0.945 25 K CB -0.114 32.414 32.500 0.047 0.000 0.722 25 K HN 0.289 nan 8.250 nan 0.000 0.443 26 L N 0.837 122.072 121.223 0.019 0.000 2.131 26 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 26 L C 2.407 179.295 176.870 0.031 0.000 1.092 26 L CA 1.111 55.991 54.840 0.068 0.000 0.759 26 L CB -0.309 41.805 42.059 0.091 0.000 0.903 26 L HN 0.266 nan 8.230 nan 0.000 0.435 27 E N 0.025 120.209 120.200 -0.027 0.000 2.160 27 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 27 E C 2.117 178.714 176.600 -0.005 0.000 0.991 27 E CA 1.870 58.253 56.400 -0.028 0.000 0.810 27 E CB 0.082 29.748 29.700 -0.058 0.000 0.742 27 E HN 0.544 nan 8.360 nan 0.000 0.466 28 T N -0.973 113.583 114.554 0.003 0.000 2.821 28 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 28 T C 1.919 176.634 174.700 0.025 0.000 1.046 28 T CA 0.939 63.045 62.100 0.011 0.000 1.139 28 T CB -0.442 68.433 68.868 0.012 0.000 0.871 28 T HN 0.192 nan 8.240 nan 0.000 0.454 29 L N 1.008 122.259 121.223 0.047 0.000 2.351 29 L HA 0.039 4.379 4.340 -0.001 0.000 0.220 29 L C 2.515 179.407 176.870 0.036 0.000 1.127 29 L CA 1.174 56.053 54.840 0.066 0.000 0.786 29 L CB -1.013 41.127 42.059 0.135 0.000 0.914 29 L HN 0.717 nan 8.230 nan 0.000 0.443 30 G N -1.027 107.782 108.800 0.016 0.000 2.234 30 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 30 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 30 G C 0.378 175.269 174.900 -0.015 0.000 0.987 30 G CA 0.213 45.315 45.100 0.003 0.000 0.625 30 G HN 0.144 nan 8.290 nan 0.000 0.532 31 V N 2.790 122.673 119.914 -0.051 0.000 2.583 31 V HA 0.459 4.578 4.120 -0.001 0.000 0.287 31 V C -1.624 174.419 176.094 -0.085 0.000 1.051 31 V CA -1.237 60.978 62.300 -0.141 0.000 1.010 31 V CB 1.517 33.089 31.823 -0.418 0.000 0.988 31 V HN 0.141 nan 8.190 nan 0.000 0.478 32 P HA 0.386 nan 4.420 nan 0.000 0.276 32 P C -0.675 176.746 177.300 0.201 0.000 1.235 32 P CA -0.037 63.160 63.100 0.161 0.000 0.772 32 P CB 0.535 32.399 31.700 0.273 0.000 0.871 33 M N 2.002 121.688 119.600 0.143 0.000 2.572 33 M HA 0.699 5.178 4.480 -0.001 0.000 0.299 33 M C -0.849 175.249 176.300 -0.336 0.000 1.205 33 M CA -0.749 54.529 55.300 -0.037 0.000 0.876 33 M CB 2.766 35.364 32.600 -0.004 0.000 1.728 33 M HN 0.233 nan 8.290 nan 0.000 0.458 34 A N 2.895 125.322 122.820 -0.654 0.000 2.343 34 A HA 0.879 5.198 4.320 -0.001 0.000 0.316 34 A C -1.124 176.251 177.584 -0.348 0.000 1.104 34 A CA -0.612 51.027 52.037 -0.663 0.000 0.768 34 A CB 0.683 19.032 19.000 -1.085 0.000 1.213 34 A HN 0.816 nan 8.150 nan 0.000 0.456 35 I N 2.435 122.867 120.570 -0.230 0.000 2.406 35 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 35 I C 0.828 176.875 176.117 -0.116 0.000 0.999 35 I CA -0.560 60.657 61.300 -0.138 0.000 1.124 35 I CB 2.169 40.117 38.000 -0.087 0.000 1.289 35 I HN 0.760 nan 8.210 nan 0.000 0.441 36 S N 5.718 121.383 115.700 -0.059 0.000 2.587 36 S HA 0.330 4.799 4.470 -0.001 0.000 0.260 36 S C -2.489 172.145 174.600 0.057 0.000 1.353 36 S CA -0.965 57.217 58.200 -0.030 0.000 0.995 36 S CB -0.156 63.068 63.200 0.040 0.000 0.912 36 S HN 0.326 nan 8.310 nan 0.000 0.568 37 P HA 0.124 nan 4.420 nan 0.000 0.272 37 P C -0.232 177.065 177.300 -0.005 0.000 1.230 37 P CA -0.617 62.490 63.100 0.011 0.000 0.788 37 P CB 0.279 31.935 31.700 -0.074 0.000 0.949 38 L N 3.343 124.622 121.223 0.094 0.000 2.638 38 L HA -0.036 4.304 4.340 -0.001 0.000 0.273 38 L C 0.596 177.296 176.870 -0.283 0.000 1.147 38 L CA 0.192 54.923 54.840 -0.181 0.000 0.941 38 L CB -0.498 41.479 42.059 -0.137 0.000 1.251 38 L HN 0.427 nan 8.230 nan 0.000 0.479 39 H N 4.456 123.175 119.070 -0.586 0.000 3.195 39 H HA -0.025 4.530 4.556 -0.001 0.000 0.241 39 H C 0.150 175.431 175.328 -0.079 0.000 1.823 39 H CA 0.009 55.759 56.048 -0.496 0.000 1.466 39 H CB 0.194 29.418 29.762 -0.898 0.000 1.819 39 H HN 0.740 nan 8.280 nan 0.000 0.575 40 D N -0.031 120.479 120.400 0.183 0.000 2.388 40 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 40 D C 0.720 177.118 176.300 0.163 0.000 1.035 40 D CA 0.191 54.282 54.000 0.151 0.000 0.875 40 D CB 0.225 41.067 40.800 0.070 0.000 0.984 40 D HN 0.222 nan 8.370 nan 0.000 0.508 41 K N 0.659 121.181 120.400 0.202 0.000 2.811 41 K HA 0.183 4.502 4.320 -0.001 0.000 0.217 41 K C -0.654 175.962 176.600 0.028 0.000 1.115 41 K CA -0.375 55.883 56.287 -0.049 0.000 1.179 41 K CB 0.386 32.593 32.500 -0.489 0.000 0.994 41 K HN 0.124 nan 8.250 nan 0.000 0.464 55 H N 0.092 119.091 119.070 -0.118 0.000 2.960 55 H HA 0.823 5.378 4.556 -0.001 0.000 0.338 55 H C -2.139 172.907 175.328 -0.469 0.000 1.261 55 H CA -1.097 54.783 56.048 -0.279 0.000 1.136 55 H CB 0.898 30.492 29.762 -0.279 0.000 1.875 55 H HN 0.502 nan 8.280 nan 0.000 0.550 56 Y N 0.047 120.093 120.300 -0.424 0.000 2.429 56 Y HA 0.352 4.901 4.550 -0.001 0.000 0.342 56 Y C 0.229 175.857 175.900 -0.452 0.000 1.004 56 Y CA -0.629 57.222 58.100 -0.414 0.000 1.075 56 Y CB 1.522 39.817 38.460 -0.275 0.000 1.214 56 Y HN 0.542 nan 8.280 nan 0.000 0.455 57 H N 2.112 121.112 119.070 -0.116 0.000 2.467 57 H HA 0.575 5.131 4.556 -0.001 0.000 0.326 57 H C -0.991 174.249 175.328 -0.147 0.000 1.094 57 H CA -0.437 55.519 56.048 -0.153 0.000 1.253 57 H CB 1.593 31.207 29.762 -0.246 0.000 1.439 57 H HN 0.356 nan 8.280 nan 0.000 0.479 58 V N 5.027 124.869 119.914 -0.122 0.000 2.555 58 V HA 0.264 4.383 4.120 -0.001 0.000 0.302 58 V C 0.140 176.014 176.094 -0.366 0.000 1.038 58 V CA -0.851 61.270 62.300 -0.298 0.000 0.887 58 V CB 2.598 34.129 31.823 -0.488 0.000 0.991 58 V HN 0.530 nan 8.190 nan 0.000 0.434 59 L N 5.139 126.220 121.223 -0.238 0.000 2.294 59 L HA 0.569 4.909 4.340 -0.001 0.000 0.283 59 L C -1.663 175.204 176.870 -0.005 0.000 1.015 59 L CA -0.639 54.132 54.840 -0.115 0.000 0.831 59 L CB 1.039 43.030 42.059 -0.113 0.000 1.217 59 L HN 0.832 nan 8.230 nan 0.000 0.420 60 Y N 6.853 127.133 120.300 -0.033 0.000 2.326 60 Y HA 0.517 5.067 4.550 -0.001 0.000 0.331 60 Y C -0.585 175.472 175.900 0.262 0.000 0.962 60 Y CA -1.220 56.932 58.100 0.086 0.000 1.167 60 Y CB 1.285 39.763 38.460 0.029 0.000 1.148 60 Y HN 0.497 nan 8.280 nan 0.000 0.463 61 I N 3.974 124.611 120.570 0.112 0.000 2.354 61 I HA 0.879 5.048 4.170 -0.001 0.000 0.286 61 I C -0.234 175.842 176.117 -0.069 0.000 1.007 61 I CA -0.791 60.593 61.300 0.139 0.000 1.167 61 I CB 1.155 39.257 38.000 0.170 0.000 1.320 61 I HN 0.712 nan 8.210 nan 0.000 0.458 62 A N 5.917 128.779 122.820 0.072 0.000 2.425 62 A HA 0.245 4.564 4.320 -0.001 0.000 0.242 62 A C 1.231 178.801 177.584 -0.023 0.000 1.077 62 A CA -0.247 51.823 52.037 0.055 0.000 0.781 62 A CB 0.515 19.686 19.000 0.285 0.000 1.020 62 A HN 0.955 nan 8.150 nan 0.000 0.494 63 K N 0.385 120.777 120.400 -0.014 0.000 2.009 63 K HA -0.126 4.194 4.320 -0.001 0.000 0.210 63 K C 0.151 176.741 176.600 -0.017 0.000 1.049 63 K CA 1.465 57.745 56.287 -0.013 0.000 0.929 63 K CB -0.096 32.404 32.500 0.000 0.000 0.714 63 K HN 0.795 nan 8.250 nan 0.000 0.440 64 N N -0.354 118.348 118.700 0.004 0.000 2.381 64 N HA 0.269 5.008 4.740 -0.001 0.000 0.294 64 N C -2.798 172.721 175.510 0.016 0.000 1.216 64 N CA -1.858 51.192 53.050 0.000 0.000 0.803 64 N CB 1.319 39.814 38.487 0.012 0.000 1.372 64 N HN -0.208 nan 8.380 nan 0.000 0.500 65 P HA -0.020 nan 4.420 nan 0.000 0.254 65 P C -0.238 177.108 177.300 0.077 0.000 1.186 65 P CA 0.131 63.243 63.100 0.020 0.000 0.868 65 P CB 0.132 31.831 31.700 -0.003 0.000 0.856 66 V N 1.410 121.423 119.914 0.164 0.000 3.158 66 V HA 0.820 4.939 4.120 -0.001 0.000 0.315 66 V C 0.155 176.404 176.094 0.258 0.000 1.148 66 V CA -0.798 61.600 62.300 0.164 0.000 1.042 66 V CB 1.797 33.690 31.823 0.116 0.000 1.101 66 V HN 0.440 nan 8.190 nan 0.000 0.448 67 T N -1.068 113.573 114.554 0.146 0.000 2.874 67 T HA 0.665 5.014 4.350 -0.001 0.000 0.281 67 T C 1.320 176.102 174.700 0.135 0.000 0.994 67 T CA 0.112 62.304 62.100 0.154 0.000 1.015 67 T CB 1.267 70.177 68.868 0.071 0.000 1.028 67 T HN 1.649 nan 8.240 nan 0.000 0.523 68 A N 1.192 124.131 122.820 0.199 0.000 1.892 68 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 68 A C 1.854 179.411 177.584 -0.045 0.000 1.188 68 A CA 2.095 54.221 52.037 0.148 0.000 0.631 68 A CB -1.143 17.949 19.000 0.153 0.000 0.822 68 A HN 0.896 nan 8.150 nan 0.000 0.447 69 D N -0.473 119.909 120.400 -0.030 0.000 2.234 69 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 69 D C 2.314 178.556 176.300 -0.096 0.000 0.962 69 D CA 1.300 55.264 54.000 -0.061 0.000 0.855 69 D CB -0.289 40.493 40.800 -0.029 0.000 0.951 69 D HN 0.591 nan 8.370 nan 0.000 0.500 70 S N -0.243 115.400 115.700 -0.096 0.000 2.423 70 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 70 S C 2.032 176.531 174.600 -0.169 0.000 1.014 70 S CA 0.514 58.655 58.200 -0.098 0.000 0.965 70 S CB -0.492 62.674 63.200 -0.055 0.000 0.785 70 S HN 0.092 nan 8.310 nan 0.000 0.495 71 V N 2.018 121.754 119.914 -0.297 0.000 2.273 71 V HA -0.003 4.117 4.120 -0.001 0.000 0.242 71 V C 2.880 178.753 176.094 -0.369 0.000 1.035 71 V CA 1.795 63.825 62.300 -0.451 0.000 1.013 71 V CB -0.746 30.595 31.823 -0.804 0.000 0.652 71 V HN 0.459 nan 8.190 nan 0.000 0.452 72 R N 0.213 120.535 120.500 -0.297 0.000 2.119 72 R HA -0.232 4.107 4.340 -0.001 0.000 0.246 72 R C 2.241 178.413 176.300 -0.214 0.000 1.146 72 R CA 1.955 57.901 56.100 -0.256 0.000 0.962 72 R CB -0.116 30.090 30.300 -0.157 0.000 0.863 72 R HN 0.481 nan 8.270 nan 0.000 0.442 73 K N -0.491 119.813 120.400 -0.160 0.000 2.262 73 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 73 K C 1.963 178.497 176.600 -0.110 0.000 1.049 73 K CA 0.565 56.782 56.287 -0.115 0.000 0.979 73 K CB 0.084 32.536 32.500 -0.079 0.000 0.773 73 K HN 0.083 nan 8.250 nan 0.000 0.474 74 K N 1.002 121.326 120.400 -0.126 0.000 2.148 74 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 74 K C 1.815 178.355 176.600 -0.100 0.000 1.050 74 K CA 0.864 57.098 56.287 -0.089 0.000 0.942 74 K CB 0.210 32.667 32.500 -0.072 0.000 0.724 74 K HN -0.000 nan 8.250 nan 0.000 0.446 75 I N 1.235 121.691 120.570 -0.190 0.000 2.584 75 I HA -0.149 4.020 4.170 -0.001 0.000 0.255 75 I C 1.876 177.896 176.117 -0.161 0.000 1.145 75 I CA 1.109 62.280 61.300 -0.215 0.000 1.462 75 I CB -0.615 37.100 38.000 -0.476 0.000 1.102 75 I HN 0.142 nan 8.210 nan 0.000 0.433 76 K N 0.589 120.897 120.400 -0.154 0.000 1.985 76 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 76 K C 1.617 178.181 176.600 -0.060 0.000 1.047 76 K CA 1.167 57.393 56.287 -0.102 0.000 0.932 76 K CB -0.288 32.157 32.500 -0.092 0.000 0.716 76 K HN 0.084 nan 8.250 nan 0.000 0.439 77 L N 1.371 122.562 121.223 -0.053 0.000 2.749 77 L HA -0.058 4.282 4.340 -0.001 0.000 0.245 77 L C 1.460 178.321 176.870 -0.016 0.000 1.156 77 L CA 0.878 55.700 54.840 -0.030 0.000 0.890 77 L CB -0.194 41.849 42.059 -0.027 0.000 1.036 77 L HN 0.268 nan 8.230 nan 0.000 0.441 78 L N -2.234 118.979 121.223 -0.017 0.000 3.076 78 L HA 0.234 4.574 4.340 -0.001 0.000 0.271 78 L C 1.051 177.937 176.870 0.026 0.000 1.152 78 L CA 0.657 55.502 54.840 0.008 0.000 0.996 78 L CB 0.532 42.599 42.059 0.014 0.000 1.453 78 L HN 0.229 nan 8.230 nan 0.000 0.571 79 L N -0.486 120.744 121.223 0.012 0.000 3.284 79 L HA 0.454 4.793 4.340 -0.001 0.000 0.294 79 L C 0.328 177.209 176.870 0.017 0.000 1.183 79 L CA 0.463 55.325 54.840 0.036 0.000 1.056 79 L CB 1.333 43.418 42.059 0.043 0.000 1.513 79 L HN 0.266 nan 8.230 nan 0.000 0.601 80 G N 0.671 109.468 108.800 -0.005 0.000 2.592 80 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.685 80 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.685 80 G C -0.121 174.764 174.900 -0.025 0.000 1.278 80 G CA -0.439 44.655 45.100 -0.009 0.000 0.822 80 G HN 0.080 nan 8.290 nan 0.000 0.652 81 E N -0.289 119.896 120.200 -0.024 0.000 2.463 81 E HA -0.055 4.295 4.350 -0.001 0.000 0.201 81 E C 1.841 178.423 176.600 -0.030 0.000 1.045 81 E CA 1.126 57.506 56.400 -0.032 0.000 0.872 81 E CB 0.039 29.723 29.700 -0.027 0.000 0.797 81 E HN 0.394 nan 8.360 nan 0.000 0.538 82 K N -0.439 119.950 120.400 -0.019 0.000 2.414 82 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 82 K C 1.301 177.912 176.600 0.020 0.000 1.026 82 K CA 0.357 56.639 56.287 -0.007 0.000 1.108 82 K CB 0.504 32.998 32.500 -0.011 0.000 0.855 82 K HN 0.051 nan 8.250 nan 0.000 0.517 83 S N -0.074 115.629 115.700 0.004 0.000 2.421 83 S HA 0.055 4.524 4.470 -0.001 0.000 0.224 83 S C 0.686 175.306 174.600 0.034 0.000 1.035 83 S CA -0.007 58.208 58.200 0.025 0.000 0.953 83 S CB -0.114 63.070 63.200 -0.026 0.000 0.810 83 S HN 0.079 nan 8.310 nan 0.000 0.497 84 L N -1.293 119.903 121.223 -0.044 0.000 2.251 84 L HA 0.979 5.318 4.340 -0.001 0.000 0.244 84 L C 0.438 177.294 176.870 -0.024 0.000 1.095 84 L CA -0.756 54.063 54.840 -0.035 0.000 0.910 84 L CB 0.373 42.324 42.059 -0.180 0.000 1.516 84 L HN 0.089 nan 8.230 nan 0.000 0.429 85 A N -0.760 122.057 122.820 -0.005 0.000 2.599 85 A HA 0.363 4.682 4.320 -0.001 0.000 0.162 85 A C 0.395 177.980 177.584 0.002 0.000 1.654 85 A CA 0.088 52.118 52.037 -0.012 0.000 1.214 85 A CB 0.235 19.240 19.000 0.009 0.000 1.505 85 A HN 0.635 nan 8.150 nan 0.000 0.481 86 M N 2.156 121.774 119.600 0.030 0.000 2.131 86 M HA 0.501 4.981 4.480 -0.001 0.000 0.345 86 M C -1.804 174.558 176.300 0.104 0.000 1.060 86 M CA -0.288 55.048 55.300 0.061 0.000 1.011 86 M CB 0.869 33.515 32.600 0.076 0.000 1.328 86 M HN -0.060 nan 8.290 nan 0.000 0.396 87 V N 5.034 125.009 119.914 0.101 0.000 2.311 87 V HA 0.318 4.438 4.120 -0.001 0.000 0.275 87 V C -0.435 175.770 176.094 0.184 0.000 1.022 87 V CA -0.514 61.896 62.300 0.182 0.000 0.830 87 V CB 1.418 33.314 31.823 0.121 0.000 1.012 87 V HN 0.757 nan 8.190 nan 0.000 0.452 88 Q N 2.711 122.617 119.800 0.177 0.000 2.227 88 Q HA 0.570 4.909 4.340 -0.001 0.000 0.245 88 Q C -0.330 175.761 176.000 0.151 0.000 0.926 88 Q CA -0.418 55.460 55.803 0.125 0.000 0.895 88 Q CB 2.291 31.062 28.738 0.055 0.000 1.230 88 Q HN 0.566 nan 8.270 nan 0.000 0.450 89 V N 2.471 122.425 119.914 0.067 0.000 2.432 89 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 89 V C -0.660 175.384 176.094 -0.083 0.000 1.043 89 V CA -0.572 61.683 62.300 -0.074 0.000 0.925 89 V CB 1.103 32.836 31.823 -0.150 0.000 0.985 89 V HN 0.602 nan 8.190 nan 0.000 0.466 90 V N 8.071 127.926 119.914 -0.100 0.000 2.530 90 V HA 0.179 4.299 4.120 -0.001 0.000 0.282 90 V C 0.820 176.882 176.094 -0.052 0.000 1.048 90 V CA 0.005 62.274 62.300 -0.053 0.000 0.997 90 V CB 1.251 33.069 31.823 -0.010 0.000 0.987 90 V HN 0.946 nan 8.190 nan 0.000 0.477 91 L N 3.176 124.363 121.223 -0.060 0.000 2.357 91 L HA 0.323 4.663 4.340 -0.001 0.000 0.211 91 L C 0.952 177.773 176.870 -0.082 0.000 1.075 91 L CA 0.694 55.503 54.840 -0.052 0.000 0.830 91 L CB -0.294 41.743 42.059 -0.038 0.000 0.996 91 L HN 0.619 nan 8.230 nan 0.000 0.467 92 N N -0.430 118.213 118.700 -0.094 0.000 2.573 92 N HA 0.215 4.954 4.740 -0.001 0.000 0.262 92 N C 0.577 176.010 175.510 -0.127 0.000 1.029 92 N CA -0.184 52.802 53.050 -0.106 0.000 0.882 92 N CB 1.436 39.895 38.487 -0.047 0.000 1.204 92 N HN -0.159 nan 8.380 nan 0.000 0.519 93 V N 2.519 122.278 119.914 -0.259 0.000 2.332 93 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 93 V C 2.191 178.286 176.094 0.002 0.000 1.055 93 V CA 1.759 63.923 62.300 -0.227 0.000 1.038 93 V CB -0.449 31.087 31.823 -0.479 0.000 0.651 93 V HN 0.709 nan 8.190 nan 0.000 0.450 94 E N 0.442 120.639 120.200 -0.004 0.000 2.077 94 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 94 E C 2.105 178.779 176.600 0.125 0.000 0.989 94 E CA 1.668 58.107 56.400 0.066 0.000 0.800 94 E CB -0.117 29.594 29.700 0.019 0.000 0.746 94 E HN 0.714 nan 8.360 nan 0.000 0.452 95 N N -0.146 118.599 118.700 0.075 0.000 2.188 95 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 95 N C 1.838 177.422 175.510 0.124 0.000 1.018 95 N CA 1.227 54.333 53.050 0.093 0.000 0.858 95 N CB -0.071 38.448 38.487 0.052 0.000 0.989 95 N HN 0.065 nan 8.380 nan 0.000 0.426 96 M N -0.765 118.885 119.600 0.084 0.000 2.229 96 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 96 M C 1.589 177.967 176.300 0.130 0.000 1.063 96 M CA 1.289 56.628 55.300 0.065 0.000 1.114 96 M CB -0.541 32.056 32.600 -0.005 0.000 1.387 96 M HN 0.365 nan 8.290 nan 0.000 0.420 97 Y N -0.309 120.035 120.300 0.073 0.000 2.314 97 Y HA -0.077 4.473 4.550 -0.001 0.000 0.293 97 Y C 1.581 177.528 175.900 0.079 0.000 1.129 97 Y CA 1.602 59.757 58.100 0.091 0.000 1.201 97 Y CB -0.029 38.535 38.460 0.173 0.000 0.999 97 Y HN 0.222 nan 8.280 nan 0.000 0.541 98 L N -1.186 120.202 121.223 0.274 0.000 2.217 98 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 98 L C 1.929 178.851 176.870 0.086 0.000 1.107 98 L CA 0.999 55.945 54.840 0.177 0.000 0.783 98 L CB -0.536 41.626 42.059 0.173 0.000 0.919 98 L HN 0.284 nan 8.230 nan 0.000 0.442 99 Y N 0.462 120.746 120.300 -0.025 0.000 2.373 99 Y HA -0.125 4.424 4.550 -0.001 0.000 0.293 99 Y C 2.190 177.976 175.900 -0.189 0.000 1.129 99 Y CA 0.945 58.997 58.100 -0.080 0.000 1.226 99 Y CB -0.038 38.355 38.460 -0.112 0.000 1.000 99 Y HN 0.032 nan 8.280 nan 0.000 0.549 100 L N -0.508 120.687 121.223 -0.048 0.000 2.129 100 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 100 L C 1.642 178.434 176.870 -0.131 0.000 1.087 100 L CA 1.996 56.764 54.840 -0.120 0.000 0.757 100 L CB -0.906 41.007 42.059 -0.244 0.000 0.896 100 L HN 0.334 nan 8.230 nan 0.000 0.434 101 T N -5.815 108.648 114.554 -0.150 0.000 3.129 101 T HA 0.169 4.519 4.350 -0.001 0.000 0.267 101 T C 0.354 175.046 174.700 -0.014 0.000 1.018 101 T CA -0.406 61.648 62.100 -0.076 0.000 0.903 101 T CB -0.211 68.638 68.868 -0.032 0.000 1.067 101 T HN 0.346 nan 8.240 nan 0.000 0.549 102 H N 1.242 120.244 119.070 -0.112 0.000 2.822 102 H HA -0.144 4.411 4.556 -0.001 0.000 0.295 102 H C 0.486 175.747 175.328 -0.111 0.000 1.151 102 H CA 1.046 56.973 56.048 -0.202 0.000 1.151 102 H CB -1.351 28.348 29.762 -0.106 0.000 1.343 102 H HN 0.569 nan 8.280 nan 0.000 0.382 103 E N 0.386 120.600 120.200 0.024 0.000 2.437 103 E HA 0.106 4.456 4.350 -0.001 0.000 0.195 103 E C 0.393 177.027 176.600 0.057 0.000 1.029 103 E CA 0.361 56.783 56.400 0.037 0.000 0.948 103 E CB 0.623 30.345 29.700 0.037 0.000 1.082 103 E HN 0.439 nan 8.360 nan 0.000 0.456 104 S N -0.506 115.235 115.700 0.069 0.000 2.730 104 S HA 0.313 4.783 4.470 -0.001 0.000 0.284 104 S C 0.974 175.626 174.600 0.086 0.000 1.153 104 S CA -0.828 57.432 58.200 0.099 0.000 0.995 104 S CB 2.188 65.485 63.200 0.162 0.000 1.058 104 S HN -0.053 nan 8.310 nan 0.000 0.552 105 K N 0.849 121.299 120.400 0.083 0.000 2.032 105 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 105 K C 1.816 178.463 176.600 0.077 0.000 1.048 105 K CA 2.015 58.342 56.287 0.067 0.000 0.927 105 K CB -0.467 32.066 32.500 0.056 0.000 0.712 105 K HN 0.819 nan 8.250 nan 0.000 0.441 106 D N 0.820 121.285 120.400 0.108 0.000 2.103 106 D HA -0.227 4.412 4.640 -0.001 0.000 0.190 106 D C 1.742 178.121 176.300 0.132 0.000 0.997 106 D CA 1.853 55.930 54.000 0.129 0.000 0.833 106 D CB -0.597 40.303 40.800 0.167 0.000 0.961 106 D HN 0.199 nan 8.370 nan 0.000 0.447 107 A N 0.366 123.275 122.820 0.149 0.000 1.968 107 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 107 A C 2.589 180.188 177.584 0.024 0.000 1.169 107 A CA 0.814 52.900 52.037 0.081 0.000 0.638 107 A CB -0.720 18.293 19.000 0.021 0.000 0.812 107 A HN 0.277 nan 8.150 nan 0.000 0.446 108 I N -0.294 120.296 120.570 0.034 0.000 2.315 108 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 108 I C 2.780 178.903 176.117 0.011 0.000 1.117 108 I CA 1.090 62.399 61.300 0.015 0.000 1.404 108 I CB -0.155 37.857 38.000 0.021 0.000 1.071 108 I HN 0.343 nan 8.210 nan 0.000 0.419 109 A N 0.031 122.865 122.820 0.023 0.000 2.067 109 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 109 A C 2.086 179.680 177.584 0.017 0.000 1.156 109 A CA 0.902 52.951 52.037 0.020 0.000 0.683 109 A CB -0.231 18.785 19.000 0.028 0.000 0.808 109 A HN 0.272 nan 8.150 nan 0.000 0.455 110 K N -0.620 119.792 120.400 0.020 0.000 2.444 110 K HA 0.116 4.435 4.320 -0.001 0.000 0.193 110 K C -0.152 176.437 176.600 -0.018 0.000 1.024 110 K CA -0.022 56.272 56.287 0.012 0.000 1.077 110 K CB 0.046 32.567 32.500 0.035 0.000 0.833 110 K HN 0.356 nan 8.250 nan 0.000 0.517 111 K N 1.221 121.606 120.400 -0.025 0.000 3.016 111 K HA -0.205 4.114 4.320 -0.001 0.000 0.262 111 K C -0.919 175.635 176.600 -0.076 0.000 1.043 111 K CA 0.777 57.041 56.287 -0.039 0.000 0.761 111 K CB -0.935 31.551 32.500 -0.024 0.000 1.230 111 K HN 0.186 nan 8.250 nan 0.000 0.485 112 K N 0.690 121.004 120.400 -0.143 0.000 2.258 112 K HA 0.040 4.360 4.320 -0.001 0.000 0.264 112 K C 0.391 176.854 176.600 -0.228 0.000 1.007 112 K CA -0.523 55.586 56.287 -0.298 0.000 0.941 112 K CB 0.383 32.446 32.500 -0.729 0.000 0.966 112 K HN 0.176 nan 8.250 nan 0.000 0.480 113 H N 2.870 121.769 119.070 -0.285 0.000 3.253 113 H HA -0.006 4.550 4.556 -0.001 0.000 0.250 113 H C -0.608 174.600 175.328 -0.201 0.000 1.051 113 H CA -0.326 55.587 56.048 -0.224 0.000 1.458 113 H CB 0.034 29.648 29.762 -0.247 0.000 1.549 113 H HN 0.143 nan 8.280 nan 0.000 0.506 114 V N 7.487 127.123 119.914 -0.463 0.000 2.599 114 V HA -0.118 4.002 4.120 -0.001 0.000 0.300 114 V C -0.001 175.738 176.094 -0.591 0.000 1.034 114 V CA 0.649 62.748 62.300 -0.335 0.000 1.115 114 V CB -0.450 31.254 31.823 -0.199 0.000 0.934 114 V HN 0.579 nan 8.190 nan 0.000 0.485 115 Y N 1.483 121.613 120.300 -0.285 0.000 2.596 115 Y HA 0.386 4.935 4.550 -0.001 0.000 0.326 115 Y C 0.546 176.360 175.900 -0.144 0.000 1.167 115 Y CA -0.991 56.962 58.100 -0.244 0.000 1.246 115 Y CB 0.725 39.045 38.460 -0.235 0.000 1.347 115 Y HN 0.518 nan 8.280 nan 0.000 0.515 116 D N 1.283 121.744 120.400 0.101 0.000 2.325 116 D HA 0.043 4.682 4.640 -0.001 0.000 0.251 116 D C 0.529 176.855 176.300 0.043 0.000 1.196 116 D CA -0.159 53.870 54.000 0.048 0.000 0.866 116 D CB 0.936 41.766 40.800 0.051 0.000 1.101 116 D HN 0.679 nan 8.370 nan 0.000 0.476 117 K N 2.751 123.166 120.400 0.025 0.000 2.442 117 K HA -0.019 4.300 4.320 -0.001 0.000 0.198 117 K C 1.261 177.876 176.600 0.025 0.000 1.042 117 K CA 0.622 56.920 56.287 0.018 0.000 0.958 117 K CB 0.124 32.648 32.500 0.040 0.000 0.766 117 K HN 0.210 nan 8.250 nan 0.000 0.474 118 A N 1.615 124.452 122.820 0.029 0.000 2.167 118 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 118 A C 1.275 178.875 177.584 0.028 0.000 1.151 118 A CA 1.052 53.106 52.037 0.029 0.000 0.735 118 A CB -0.072 18.944 19.000 0.026 0.000 0.802 118 A HN 0.298 nan 8.150 nan 0.000 0.467 119 D N -0.284 120.135 120.400 0.031 0.000 2.354 119 D HA 0.125 4.764 4.640 -0.001 0.000 0.209 119 D C 0.541 176.850 176.300 0.014 0.000 1.015 119 D CA 0.041 54.065 54.000 0.040 0.000 0.867 119 D CB 0.057 40.900 40.800 0.072 0.000 0.933 119 D HN 0.412 nan 8.370 nan 0.000 0.520 120 I N 1.871 122.429 120.570 -0.019 0.000 2.845 120 I HA -0.126 4.043 4.170 -0.001 0.000 0.296 120 I C 0.571 176.660 176.117 -0.045 0.000 1.216 120 I CA 0.884 62.145 61.300 -0.066 0.000 1.438 120 I CB 0.294 38.226 38.000 -0.113 0.000 1.342 120 I HN -0.369 nan 8.210 nan 0.000 0.577 121 K N 7.592 127.945 120.400 -0.078 0.000 2.358 121 K HA 0.559 4.878 4.320 -0.001 0.000 0.260 121 K C -1.197 175.350 176.600 -0.088 0.000 0.956 121 K CA -0.635 55.605 56.287 -0.080 0.000 0.834 121 K CB 1.822 34.251 32.500 -0.119 0.000 1.102 121 K HN 0.430 nan 8.250 nan 0.000 0.431 122 L N 4.859 126.063 121.223 -0.031 0.000 2.277 122 L HA 0.362 4.701 4.340 -0.001 0.000 0.284 122 L C -0.282 176.597 176.870 0.015 0.000 1.028 122 L CA -0.847 54.005 54.840 0.021 0.000 0.835 122 L CB 0.390 42.528 42.059 0.131 0.000 1.215 122 L HN 0.388 nan 8.230 nan 0.000 0.425 123 I N 3.486 124.052 120.570 -0.007 0.000 2.472 123 I HA 0.136 4.305 4.170 -0.001 0.000 0.290 123 I C 0.861 177.012 176.117 0.055 0.000 1.016 123 I CA -0.134 61.162 61.300 -0.007 0.000 1.348 123 I CB 0.812 38.793 38.000 -0.033 0.000 1.417 123 I HN 0.672 nan 8.210 nan 0.000 0.521 124 N N 4.573 123.293 118.700 0.032 0.000 2.721 124 N HA -0.277 4.462 4.740 -0.001 0.000 0.249 124 N C -0.051 175.501 175.510 0.070 0.000 1.072 124 N CA 1.121 54.197 53.050 0.043 0.000 0.710 124 N CB -1.233 37.275 38.487 0.035 0.000 0.993 124 N HN 0.832 nan 8.380 nan 0.000 0.547 125 N N -2.542 116.206 118.700 0.080 0.000 2.815 125 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 125 N C -0.312 175.249 175.510 0.086 0.000 1.114 125 N CA 0.693 53.781 53.050 0.064 0.000 0.717 125 N CB -1.541 36.956 38.487 0.016 0.000 1.074 125 N HN 0.469 nan 8.380 nan 0.000 0.555 126 F N 1.602 121.564 119.950 0.020 0.000 2.629 126 F HA 0.086 4.613 4.527 -0.001 0.000 0.377 126 F C 0.690 176.476 175.800 -0.024 0.000 1.101 126 F CA 0.586 58.615 58.000 0.049 0.000 1.301 126 F CB 0.453 39.525 39.000 0.120 0.000 1.062 126 F HN 0.111 nan 8.300 nan 0.000 0.583 127 D N 6.004 126.133 120.400 -0.452 0.000 2.602 127 D HA 0.117 4.757 4.640 -0.001 0.000 0.245 127 D C 0.451 176.337 176.300 -0.690 0.000 1.325 127 D CA -0.506 53.279 54.000 -0.359 0.000 0.952 127 D CB 0.957 41.573 40.800 -0.306 0.000 1.317 127 D HN 0.440 nan 8.370 nan 0.000 0.577 128 I N 3.109 123.392 120.570 -0.478 0.000 2.530 128 I HA -0.163 4.006 4.170 -0.001 0.000 0.257 128 I C 1.182 177.017 176.117 -0.469 0.000 1.179 128 I CA 1.465 62.433 61.300 -0.553 0.000 1.440 128 I CB -0.052 37.368 38.000 -0.967 0.000 1.087 128 I HN 0.396 nan 8.210 nan 0.000 0.440 129 D N 0.922 121.081 120.400 -0.401 0.000 2.104 129 D HA -0.239 4.400 4.640 -0.001 0.000 0.194 129 D C 2.145 178.239 176.300 -0.344 0.000 0.994 129 D CA 1.692 55.515 54.000 -0.294 0.000 0.830 129 D CB -0.373 40.300 40.800 -0.212 0.000 0.959 129 D HN 0.535 nan 8.370 nan 0.000 0.452 130 R N -0.297 119.881 120.500 -0.537 0.000 2.377 130 R HA -0.125 4.214 4.340 -0.001 0.000 0.207 130 R C 0.724 176.759 176.300 -0.442 0.000 1.075 130 R CA 1.057 56.846 56.100 -0.517 0.000 1.035 130 R CB -0.366 29.606 30.300 -0.547 0.000 0.857 130 R HN 0.237 nan 8.270 nan 0.000 0.475 131 Y N -0.220 119.966 120.300 -0.191 0.000 2.445 131 Y HA 0.215 4.764 4.550 -0.001 0.000 0.247 131 Y C 0.588 176.406 175.900 -0.137 0.000 1.129 131 Y CA -1.123 56.876 58.100 -0.168 0.000 1.251 131 Y CB 0.982 39.306 38.460 -0.226 0.000 1.176 131 Y HN 0.038 nan 8.280 nan 0.000 0.522 132 V N -0.401 119.504 119.914 -0.015 0.000 2.217 132 V HA 0.447 4.566 4.120 -0.001 0.000 0.264 132 V C 0.421 176.502 176.094 -0.021 0.000 1.107 132 V CA -0.587 61.699 62.300 -0.023 0.000 0.913 132 V CB -0.182 31.616 31.823 -0.042 0.000 1.153 132 V HN 0.198 nan 8.190 nan 0.000 0.469 133 T N 4.355 118.906 114.554 -0.005 0.000 2.770 133 T HA 0.732 5.082 4.350 -0.001 0.000 0.281 133 T C -0.258 174.441 174.700 -0.002 0.000 0.981 133 T CA -0.190 61.907 62.100 -0.004 0.000 0.955 133 T CB 1.251 70.122 68.868 0.004 0.000 1.060 133 T HN 0.966 nan 8.240 nan 0.000 0.531 134 L N -0.408 120.815 121.223 -0.000 0.000 2.371 134 L HA 0.711 5.050 4.340 -0.001 0.000 0.262 134 L C -0.697 176.174 176.870 0.002 0.000 1.006 134 L CA -1.288 53.554 54.840 0.003 0.000 0.818 134 L CB 0.564 42.627 42.059 0.007 0.000 1.354 134 L HN 0.434 nan 8.230 nan 0.000 0.415 135 D N 0.457 120.859 120.400 0.004 0.000 2.443 135 D HA 0.049 4.688 4.640 -0.001 0.000 0.234 135 D C 1.400 177.700 176.300 -0.000 0.000 1.172 135 D CA -0.122 53.880 54.000 0.002 0.000 0.878 135 D CB 1.282 42.084 40.800 0.005 0.000 1.204 135 D HN 0.415 nan 8.370 nan 0.000 0.453 136 V N 1.756 121.667 119.914 -0.004 0.000 2.407 136 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 136 V C 2.185 178.273 176.094 -0.009 0.000 1.055 136 V CA 1.687 63.981 62.300 -0.011 0.000 1.049 136 V CB -0.400 31.416 31.823 -0.013 0.000 0.662 136 V HN 0.512 nan 8.190 nan 0.000 0.455 137 E N 0.053 120.252 120.200 -0.002 0.000 2.077 137 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 137 E C 2.000 178.605 176.600 0.009 0.000 0.989 137 E CA 1.274 57.675 56.400 0.002 0.000 0.800 137 E CB -0.444 29.260 29.700 0.006 0.000 0.746 137 E HN 0.689 nan 8.360 nan 0.000 0.452 138 E N 1.247 121.454 120.200 0.010 0.000 2.038 138 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 138 E C 2.162 178.775 176.600 0.023 0.000 1.000 138 E CA 1.318 57.729 56.400 0.018 0.000 0.803 138 E CB -0.146 29.564 29.700 0.017 0.000 0.750 138 E HN 0.181 nan 8.360 nan 0.000 0.448 139 K N 0.293 120.700 120.400 0.013 0.000 2.034 139 K HA -0.208 4.111 4.320 -0.001 0.000 0.214 139 K C 2.183 178.799 176.600 0.027 0.000 1.051 139 K CA 2.313 58.608 56.287 0.013 0.000 0.931 139 K CB -0.165 32.325 32.500 -0.017 0.000 0.715 139 K HN 0.112 nan 8.250 nan 0.000 0.446 140 T N 0.449 115.005 114.554 0.004 0.000 2.684 140 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 140 T C 1.724 176.462 174.700 0.064 0.000 1.036 140 T CA 1.711 63.821 62.100 0.017 0.000 1.148 140 T CB -0.362 68.503 68.868 -0.005 0.000 0.863 140 T HN 0.442 nan 8.240 nan 0.000 0.436 141 E N 0.847 121.073 120.200 0.044 0.000 2.038 141 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 141 E C 2.180 178.808 176.600 0.046 0.000 1.000 141 E CA 1.067 57.491 56.400 0.041 0.000 0.803 141 E CB -0.262 29.458 29.700 0.033 0.000 0.750 141 E HN 0.450 nan 8.360 nan 0.000 0.448 142 L N -0.031 121.226 121.223 0.055 0.000 2.093 142 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 142 L C 2.448 179.337 176.870 0.031 0.000 1.085 142 L CA 0.774 55.642 54.840 0.047 0.000 0.755 142 L CB -0.407 41.686 42.059 0.056 0.000 0.904 142 L HN 0.235 nan 8.230 nan 0.000 0.435 143 F N 1.190 121.081 119.950 -0.097 0.000 2.126 143 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 143 F C 2.195 177.885 175.800 -0.184 0.000 1.096 143 F CA 1.778 59.679 58.000 -0.164 0.000 1.255 143 F CB -0.442 38.430 39.000 -0.212 0.000 0.997 143 F HN 0.129 nan 8.300 nan 0.000 0.479 144 N N -0.533 118.126 118.700 -0.069 0.000 2.309 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.182 144 N C 1.812 177.224 175.510 -0.164 0.000 1.018 144 N CA 1.009 53.982 53.050 -0.129 0.000 0.876 144 N CB 0.068 38.546 38.487 -0.015 0.000 0.972 144 N HN 0.172 nan 8.380 nan 0.000 0.434 145 V N 0.701 120.538 119.914 -0.127 0.000 2.323 145 V HA -0.148 3.972 4.120 -0.001 0.000 0.244 145 V C 2.268 178.221 176.094 -0.235 0.000 1.041 145 V CA 1.120 63.348 62.300 -0.120 0.000 1.025 145 V CB -0.307 31.492 31.823 -0.039 0.000 0.656 145 V HN 0.095 nan 8.190 nan 0.000 0.451 146 V N -0.315 119.422 119.914 -0.295 0.000 2.469 146 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 146 V C 2.346 178.171 176.094 -0.449 0.000 1.064 146 V CA 1.706 63.779 62.300 -0.377 0.000 1.066 146 V CB -0.527 31.045 31.823 -0.419 0.000 0.667 146 V HN 0.379 nan 8.190 nan 0.000 0.461 147 V N 0.990 120.599 119.914 -0.508 0.000 2.216 147 V HA -0.248 3.871 4.120 -0.001 0.000 0.242 147 V C 2.762 178.696 176.094 -0.267 0.000 1.042 147 V CA 2.451 64.498 62.300 -0.422 0.000 0.991 147 V CB -0.830 30.760 31.823 -0.388 0.000 0.633 147 V HN 0.781 nan 8.190 nan 0.000 0.449 148 S N -0.174 115.402 115.700 -0.206 0.000 2.407 148 S HA -0.270 4.199 4.470 -0.001 0.000 0.235 148 S C 1.949 176.443 174.600 -0.176 0.000 1.036 148 S CA 2.118 60.228 58.200 -0.150 0.000 1.013 148 S CB -0.825 62.314 63.200 -0.102 0.000 0.820 148 S HN 0.443 nan 8.310 nan 0.000 0.476 149 L N 0.505 121.574 121.223 -0.256 0.000 2.056 149 L HA 0.071 4.410 4.340 -0.001 0.000 0.207 149 L C 2.538 179.263 176.870 -0.242 0.000 1.078 149 L CA 1.374 56.023 54.840 -0.318 0.000 0.749 149 L CB -0.368 41.366 42.059 -0.542 0.000 0.901 149 L HN 0.326 nan 8.230 nan 0.000 0.433 150 I N -1.195 119.229 120.570 -0.243 0.000 2.394 150 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 150 I C 2.594 178.658 176.117 -0.089 0.000 1.136 150 I CA 0.842 62.049 61.300 -0.155 0.000 1.425 150 I CB -0.294 37.578 38.000 -0.212 0.000 1.079 150 I HN 0.168 nan 8.210 nan 0.000 0.425 151 R N 1.021 121.452 120.500 -0.115 0.000 2.082 151 R HA -0.135 4.204 4.340 -0.001 0.000 0.228 151 R C 2.546 178.786 176.300 -0.101 0.000 1.140 151 R CA 1.612 57.659 56.100 -0.089 0.000 0.920 151 R CB -0.780 29.463 30.300 -0.094 0.000 0.828 151 R HN 0.328 nan 8.270 nan 0.000 0.430 152 A N 0.914 123.641 122.820 -0.155 0.000 1.881 152 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 152 A C 1.693 179.049 177.584 -0.380 0.000 1.215 152 A CA 1.774 53.626 52.037 -0.308 0.000 0.648 152 A CB -0.979 17.756 19.000 -0.441 0.000 0.832 152 A HN 0.506 nan 8.150 nan 0.000 0.455 153 Y N 0.033 120.274 120.300 -0.099 0.000 2.493 153 Y HA 0.226 4.775 4.550 -0.001 0.000 0.275 153 Y C 0.936 176.822 175.900 -0.022 0.000 1.183 153 Y CA 0.439 58.516 58.100 -0.038 0.000 1.258 153 Y CB -0.525 37.917 38.460 -0.030 0.000 1.108 153 Y HN 0.290 nan 8.280 nan 0.000 0.521 154 T N 0.850 115.443 114.554 0.065 0.000 3.795 154 T HA -0.247 4.102 4.350 -0.001 0.000 0.370 154 T C -0.058 174.702 174.700 0.100 0.000 0.761 154 T CA 0.240 62.376 62.100 0.061 0.000 1.923 154 T CB -2.098 66.792 68.868 0.037 0.000 1.795 154 T HN 0.257 nan 8.240 nan 0.000 0.762 155 L N 0.853 122.146 121.223 0.115 0.000 2.418 155 L HA 0.169 4.508 4.340 -0.001 0.000 0.274 155 L C 1.781 178.783 176.870 0.221 0.000 1.135 155 L CA 0.060 54.987 54.840 0.145 0.000 0.870 155 L CB 0.450 42.586 42.059 0.128 0.000 1.154 155 L HN 0.312 nan 8.230 nan 0.000 0.462 156 Q N 2.449 122.320 119.800 0.118 0.000 2.425 156 Q HA 0.043 4.382 4.340 -0.001 0.000 0.204 156 Q C -0.443 175.479 176.000 -0.129 0.000 0.933 156 Q CA 0.230 56.097 55.803 0.107 0.000 0.939 156 Q CB 0.272 29.055 28.738 0.075 0.000 1.044 156 Q HN 0.884 nan 8.270 nan 0.000 0.513 157 N N -2.352 115.992 118.700 -0.592 0.000 3.545 157 N HA -0.024 4.715 4.740 -0.001 0.000 0.227 157 N C -0.290 174.449 175.510 -1.285 0.000 1.380 157 N CA -0.571 51.605 53.050 -1.456 0.000 0.892 157 N CB -0.149 37.964 38.487 -0.624 0.000 1.441 157 N HN -0.054 nan 8.380 nan 0.000 0.497 158 I N -0.061 119.785 120.570 -1.206 0.000 2.530 158 I HA -0.124 4.045 4.170 -0.001 0.000 0.257 158 I C 0.899 176.927 176.117 -0.148 0.000 1.179 158 I CA 1.287 62.332 61.300 -0.425 0.000 1.440 158 I CB -0.134 37.759 38.000 -0.178 0.000 1.087 158 I HN 0.586 nan 8.210 nan 0.000 0.440 159 F N 0.729 120.545 119.950 -0.222 0.000 2.113 159 F HA -0.241 4.286 4.527 -0.001 0.000 0.297 159 F C 2.174 177.979 175.800 0.009 0.000 1.103 159 F CA 0.814 58.814 58.000 -0.000 0.000 1.248 159 F CB -0.230 38.773 39.000 0.005 0.000 0.999 159 F HN 0.110 nan 8.300 nan 0.000 0.475 160 D N 0.349 120.833 120.400 0.141 0.000 2.218 160 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 160 D C 1.942 178.317 176.300 0.126 0.000 0.976 160 D CA 0.700 54.767 54.000 0.112 0.000 0.853 160 D CB -0.386 40.456 40.800 0.070 0.000 0.939 160 D HN 0.141 nan 8.370 nan 0.000 0.481 161 L N -0.256 121.010 121.223 0.072 0.000 2.005 161 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 161 L C 1.881 178.831 176.870 0.133 0.000 1.072 161 L CA 1.624 56.508 54.840 0.073 0.000 0.744 161 L CB -0.887 41.203 42.059 0.051 0.000 0.895 161 L HN -0.028 nan 8.230 nan 0.000 0.433 162 Y N 0.615 120.991 120.300 0.126 0.000 2.053 162 Y HA -0.276 4.273 4.550 -0.002 0.000 0.277 162 Y C 2.604 178.536 175.900 0.053 0.000 1.159 162 Y CA 1.591 59.732 58.100 0.069 0.000 1.125 162 Y CB -1.206 37.251 38.460 -0.005 0.000 0.969 162 Y HN 0.285 nan 8.280 nan 0.000 0.492 163 D N -0.738 119.787 120.400 0.208 0.000 2.149 163 D HA -0.236 4.404 4.640 -0.001 0.000 0.194 163 D C 2.099 178.456 176.300 0.094 0.000 1.001 163 D CA 1.395 55.457 54.000 0.103 0.000 0.849 163 D CB -0.762 40.089 40.800 0.085 0.000 0.939 163 D HN 0.307 nan 8.370 nan 0.000 0.449 164 F N 1.139 121.093 119.950 0.007 0.000 2.113 164 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 164 F C 2.150 177.933 175.800 -0.029 0.000 1.103 164 F CA 0.966 58.935 58.000 -0.052 0.000 1.248 164 F CB -0.148 38.784 39.000 -0.113 0.000 0.999 164 F HN -0.136 nan 8.300 nan 0.000 0.475 165 I N 0.439 121.215 120.570 0.344 0.000 2.264 165 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 165 I C 2.077 178.245 176.117 0.086 0.000 1.111 165 I CA 1.440 62.885 61.300 0.242 0.000 1.382 165 I CB -1.439 36.706 38.000 0.242 0.000 1.060 165 I HN 0.176 nan 8.210 nan 0.000 0.418 166 D N 0.954 121.387 120.400 0.056 0.000 2.133 166 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 166 D C 2.141 178.414 176.300 -0.045 0.000 1.001 166 D CA 1.495 55.494 54.000 -0.002 0.000 0.844 166 D CB 0.076 40.866 40.800 -0.017 0.000 0.944 166 D HN 0.478 nan 8.370 nan 0.000 0.447 167 E N -0.215 119.918 120.200 -0.111 0.000 2.011 167 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 167 E C 1.359 177.867 176.600 -0.153 0.000 0.979 167 E CA 0.594 56.904 56.400 -0.151 0.000 0.822 167 E CB -0.096 29.465 29.700 -0.232 0.000 0.782 167 E HN 0.233 nan 8.360 nan 0.000 0.459 168 N N 0.550 119.084 118.700 -0.277 0.000 2.449 168 N HA 0.032 4.771 4.740 -0.001 0.000 0.191 168 N C 1.279 176.829 175.510 0.068 0.000 1.161 168 N CA 0.443 53.395 53.050 -0.164 0.000 0.863 168 N CB 0.251 38.517 38.487 -0.369 0.000 0.980 168 N HN 0.154 nan 8.380 nan 0.000 0.458 169 G N 2.190 111.030 108.800 0.066 0.000 2.631 169 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.219 169 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.219 169 G C 1.278 176.269 174.900 0.152 0.000 1.214 169 G CA 1.038 46.234 45.100 0.160 0.000 0.785 169 G HN 0.411 nan 8.290 nan 0.000 0.596 170 E N -0.005 120.235 120.200 0.065 0.000 2.130 170 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 170 E C 2.656 179.260 176.600 0.006 0.000 0.998 170 E CA 1.595 58.017 56.400 0.036 0.000 0.806 170 E CB -0.619 29.085 29.700 0.007 0.000 0.738 170 E HN 0.467 nan 8.360 nan 0.000 0.459 171 T N 0.203 114.729 114.554 -0.048 0.000 2.737 171 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 171 T C 1.216 175.688 174.700 -0.380 0.000 1.040 171 T CA 1.502 63.452 62.100 -0.250 0.000 1.142 171 T CB -0.327 68.307 68.868 -0.390 0.000 0.861 171 T HN 0.307 nan 8.240 nan 0.000 0.456 172 Y N 0.469 120.810 120.300 0.068 0.000 2.449 172 Y HA 0.464 5.014 4.550 -0.001 0.000 0.254 172 Y C 1.831 177.760 175.900 0.049 0.000 1.140 172 Y CA -0.333 57.807 58.100 0.066 0.000 1.272 172 Y CB 0.118 38.630 38.460 0.087 0.000 1.114 172 Y HN 0.302 nan 8.280 nan 0.000 0.525 173 G N 1.034 109.922 108.800 0.147 0.000 2.171 173 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.238 173 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.238 173 G C -0.382 174.581 174.900 0.106 0.000 1.039 173 G CA -0.162 44.997 45.100 0.099 0.000 0.759 173 G HN 0.226 nan 8.290 nan 0.000 0.501 174 L N 0.475 121.780 121.223 0.136 0.000 2.334 174 L HA 0.814 5.154 4.340 -0.001 0.000 0.272 174 L C 1.007 177.936 176.870 0.098 0.000 1.020 174 L CA -0.389 54.520 54.840 0.116 0.000 0.812 174 L CB 1.951 44.092 42.059 0.138 0.000 1.264 174 L HN 0.386 nan 8.230 nan 0.000 0.439 175 T N -2.663 111.938 114.554 0.078 0.000 2.807 175 T HA 0.469 4.819 4.350 -0.001 0.000 0.277 175 T C 1.175 175.922 174.700 0.078 0.000 1.006 175 T CA -0.852 61.284 62.100 0.060 0.000 1.006 175 T CB 1.641 70.524 68.868 0.026 0.000 1.274 175 T HN 0.223 nan 8.240 nan 0.000 0.569 176 I N 1.133 121.728 120.570 0.042 0.000 2.110 176 I HA -0.091 4.078 4.170 -0.001 0.000 0.236 176 I C 2.141 178.283 176.117 0.043 0.000 1.068 176 I CA 1.249 62.570 61.300 0.035 0.000 1.333 176 I CB -1.563 36.360 38.000 -0.128 0.000 1.054 176 I HN 0.610 nan 8.210 nan 0.000 0.402 177 N N 0.892 119.586 118.700 -0.010 0.000 2.588 177 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 177 N C 1.586 177.108 175.510 0.020 0.000 1.094 177 N CA 0.739 53.783 53.050 -0.010 0.000 0.921 177 N CB -0.176 38.285 38.487 -0.044 0.000 0.959 177 N HN 0.256 nan 8.380 nan 0.000 0.448 178 L N -0.604 120.645 121.223 0.044 0.000 2.286 178 L HA 0.143 4.483 4.340 -0.001 0.000 0.203 178 L C 1.982 178.898 176.870 0.078 0.000 1.068 178 L CA 0.628 55.497 54.840 0.048 0.000 0.811 178 L CB -0.526 41.560 42.059 0.046 0.000 0.989 178 L HN -0.184 nan 8.230 nan 0.000 0.467 179 V N 0.753 120.736 119.914 0.115 0.000 2.252 179 V HA -0.374 3.746 4.120 -0.001 0.000 0.249 179 V C 2.366 178.546 176.094 0.144 0.000 1.056 179 V CA 2.140 64.522 62.300 0.137 0.000 1.022 179 V CB -0.727 31.213 31.823 0.195 0.000 0.641 179 V HN 0.532 nan 8.190 nan 0.000 0.445 180 N N -0.067 118.741 118.700 0.180 0.000 2.096 180 N HA -0.251 4.488 4.740 -0.001 0.000 0.195 180 N C 1.873 177.438 175.510 0.092 0.000 1.017 180 N CA 2.013 55.155 53.050 0.153 0.000 0.870 180 N CB -0.375 38.186 38.487 0.124 0.000 1.024 180 N HN 0.716 nan 8.380 nan 0.000 0.434 181 E N 0.200 120.439 120.200 0.064 0.000 2.371 181 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 181 E C 1.431 178.054 176.600 0.039 0.000 1.012 181 E CA 0.182 56.604 56.400 0.037 0.000 0.860 181 E CB 0.331 30.042 29.700 0.018 0.000 0.811 181 E HN 0.064 nan 8.360 nan 0.000 0.502 182 V N 2.017 121.969 119.914 0.063 0.000 2.300 182 V HA -0.167 3.953 4.120 -0.001 0.000 0.241 182 V C 2.449 178.597 176.094 0.089 0.000 1.034 182 V CA 1.514 63.859 62.300 0.075 0.000 1.021 182 V CB -0.359 31.527 31.823 0.105 0.000 0.662 182 V HN 0.474 nan 8.190 nan 0.000 0.458 183 I N 0.129 120.776 120.570 0.128 0.000 2.830 183 I HA 0.156 4.325 4.170 -0.001 0.000 0.263 183 I C 1.287 177.443 176.117 0.065 0.000 1.230 183 I CA 0.455 61.845 61.300 0.151 0.000 1.480 183 I CB -0.629 37.468 38.000 0.160 0.000 1.095 183 I HN 0.147 nan 8.210 nan 0.000 0.455 184 A N 1.794 124.642 122.820 0.048 0.000 2.587 184 A HA 0.339 4.659 4.320 -0.001 0.000 0.235 184 A C 1.610 179.186 177.584 -0.013 0.000 1.044 184 A CA 0.951 53.004 52.037 0.027 0.000 0.754 184 A CB -0.651 18.363 19.000 0.023 0.000 0.968 184 A HN 0.999 nan 8.150 nan 0.000 0.509 185 G N 1.671 110.467 108.800 -0.006 0.000 3.078 185 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.227 185 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.227 185 G C 0.931 175.805 174.900 -0.044 0.000 1.306 185 G CA 0.644 45.727 45.100 -0.028 0.000 0.841 185 G HN 0.791 nan 8.290 nan 0.000 0.530 186 K N 2.148 122.486 120.400 -0.103 0.000 2.668 186 K HA 0.071 4.390 4.320 -0.001 0.000 0.204 186 K C 2.371 179.003 176.600 0.054 0.000 1.016 186 K CA 1.210 57.423 56.287 -0.125 0.000 1.131 186 K CB -0.196 31.971 32.500 -0.554 0.000 0.891 186 K HN 0.773 nan 8.250 nan 0.000 0.499 187 T N -1.439 113.153 114.554 0.063 0.000 2.684 187 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 187 T C 2.017 176.793 174.700 0.125 0.000 1.036 187 T CA 1.712 63.874 62.100 0.102 0.000 1.148 187 T CB -0.397 68.519 68.868 0.081 0.000 0.863 187 T HN 0.320 nan 8.240 nan 0.000 0.436 188 G N 1.015 109.874 108.800 0.099 0.000 2.719 188 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 188 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 188 G C 1.279 176.264 174.900 0.142 0.000 1.234 188 G CA 1.223 46.378 45.100 0.091 0.000 0.788 188 G HN 0.486 nan 8.290 nan 0.000 0.619 189 F N 1.133 121.099 119.950 0.027 0.000 2.111 189 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 189 F C 2.882 178.709 175.800 0.045 0.000 1.088 189 F CA 1.839 59.879 58.000 0.067 0.000 1.243 189 F CB -0.196 38.890 39.000 0.143 0.000 0.996 189 F HN 0.055 nan 8.300 nan 0.000 0.483 190 M N -0.277 119.521 119.600 0.329 0.000 2.065 190 M HA -0.265 4.214 4.480 -0.001 0.000 0.259 190 M C 2.292 178.596 176.300 0.006 0.000 1.071 190 M CA 2.037 57.369 55.300 0.053 0.000 1.109 190 M CB -1.274 31.352 32.600 0.044 0.000 1.313 190 M HN 0.042 nan 8.290 nan 0.000 0.408 191 K N 0.702 121.172 120.400 0.117 0.000 2.173 191 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 191 K C 1.721 178.367 176.600 0.078 0.000 1.046 191 K CA 1.327 57.693 56.287 0.133 0.000 0.929 191 K CB -0.300 32.254 32.500 0.089 0.000 0.720 191 K HN 0.168 nan 8.250 nan 0.000 0.453 192 L N 0.207 121.447 121.223 0.027 0.000 2.056 192 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 192 L C 2.135 179.002 176.870 -0.006 0.000 1.078 192 L CA 1.249 56.078 54.840 -0.018 0.000 0.749 192 L CB -0.395 41.595 42.059 -0.116 0.000 0.901 192 L HN 0.167 nan 8.230 nan 0.000 0.433 193 L N -1.944 119.258 121.223 -0.036 0.000 2.017 193 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 193 L C 2.331 179.172 176.870 -0.049 0.000 1.073 193 L CA 1.121 55.896 54.840 -0.109 0.000 0.745 193 L CB -0.604 41.279 42.059 -0.293 0.000 0.894 193 L HN 0.180 nan 8.230 nan 0.000 0.432 194 F N 0.165 120.134 119.950 0.031 0.000 2.604 194 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 194 F C 2.029 177.858 175.800 0.049 0.000 1.131 194 F CA 0.642 58.658 58.000 0.027 0.000 1.457 194 F CB -0.583 38.421 39.000 0.007 0.000 1.095 194 F HN 0.123 nan 8.300 nan 0.000 0.574 195 D N -0.926 119.590 120.400 0.194 0.000 2.277 195 D HA 0.050 4.689 4.640 -0.001 0.000 0.209 195 D C 2.495 178.888 176.300 0.155 0.000 0.970 195 D CA 0.986 55.071 54.000 0.141 0.000 0.874 195 D CB -0.571 40.264 40.800 0.058 0.000 0.982 195 D HN 0.236 nan 8.370 nan 0.000 0.504 196 G N 1.277 110.140 108.800 0.104 0.000 2.552 196 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 196 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 196 G C 1.720 176.683 174.900 0.105 0.000 1.240 196 G CA 1.717 46.862 45.100 0.075 0.000 0.796 196 G HN 0.354 nan 8.290 nan 0.000 0.568 197 A N 0.013 122.906 122.820 0.123 0.000 1.903 197 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 197 A C 2.226 179.894 177.584 0.140 0.000 1.191 197 A CA 2.130 54.243 52.037 0.125 0.000 0.638 197 A CB -0.927 18.180 19.000 0.178 0.000 0.823 197 A HN 0.611 nan 8.150 nan 0.000 0.451 198 Y N 1.178 121.519 120.300 0.068 0.000 2.049 198 Y HA -0.325 4.225 4.550 -0.000 0.000 0.277 198 Y C 2.774 178.688 175.900 0.024 0.000 1.143 198 Y CA 2.616 60.739 58.100 0.038 0.000 1.115 198 Y CB -0.486 37.992 38.460 0.029 0.000 0.975 198 Y HN 0.583 nan 8.280 nan 0.000 0.487 199 Q N -0.195 119.786 119.800 0.301 0.000 2.500 199 Q HA -0.173 4.166 4.340 -0.001 0.000 0.213 199 Q C 1.909 177.922 176.000 0.022 0.000 0.974 199 Q CA 1.226 57.121 55.803 0.155 0.000 0.918 199 Q CB -0.259 28.597 28.738 0.196 0.000 0.980 199 Q HN 0.311 nan 8.270 nan 0.000 0.505 200 R N 1.887 122.396 120.500 0.015 0.000 2.080 200 R HA -0.044 4.295 4.340 -0.001 0.000 0.222 200 R C 2.247 178.522 176.300 -0.043 0.000 1.107 200 R CA 1.917 58.013 56.100 -0.007 0.000 0.980 200 R CB -0.661 29.643 30.300 0.006 0.000 0.879 200 R HN 0.364 nan 8.270 nan 0.000 0.439 201 S N -0.414 115.242 115.700 -0.074 0.000 2.481 201 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 201 S C 1.822 176.338 174.600 -0.141 0.000 0.996 201 S CA 0.858 59.000 58.200 -0.097 0.000 0.942 201 S CB -0.154 62.984 63.200 -0.103 0.000 0.768 201 S HN 0.351 nan 8.310 nan 0.000 0.520 202 K N 1.248 121.530 120.400 -0.197 0.000 2.504 202 K HA 0.114 4.433 4.320 -0.001 0.000 0.195 202 K C 2.257 178.804 176.600 -0.088 0.000 1.036 202 K CA 0.417 56.593 56.287 -0.186 0.000 0.984 202 K CB -0.078 32.284 32.500 -0.231 0.000 0.788 202 K HN 0.517 nan 8.250 nan 0.000 0.488 203 R N -0.391 120.071 120.500 -0.064 0.000 2.153 203 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 203 R C 0.795 177.076 176.300 -0.033 0.000 1.072 203 R CA 0.957 57.035 56.100 -0.036 0.000 0.990 203 R CB 0.014 30.298 30.300 -0.026 0.000 0.889 203 R HN 0.157 nan 8.270 nan 0.000 0.452 204 G N 0.000 108.777 108.800 -0.039 0.000 5.446 204 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 204 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 204 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925