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 1hy2_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.509 177.584 -0.126 0.000 1.274 13 A CA 0.000 52.053 52.037 0.026 0.000 0.836 13 A CB 0.000 19.053 19.000 0.088 0.000 0.831 14 E N 0.672 120.831 120.200 -0.068 0.000 2.265 14 E HA -0.099 4.255 4.350 0.007 0.000 0.196 14 E C 1.437 177.940 176.600 -0.163 0.000 0.996 14 E CA 1.478 57.771 56.400 -0.179 0.000 0.832 14 E CB -0.024 29.651 29.700 -0.042 0.000 0.756 14 E HN 0.828 nan 8.360 nan 0.000 0.491 15 A N 1.007 123.773 122.820 -0.090 0.000 2.119 15 A HA 0.131 4.455 4.320 0.007 0.000 0.216 15 A C 2.257 179.799 177.584 -0.070 0.000 1.152 15 A CA 1.004 53.001 52.037 -0.067 0.000 0.708 15 A CB -0.458 18.527 19.000 -0.024 0.000 0.805 15 A HN 0.429 nan 8.150 nan 0.000 0.460 16 G N -0.245 108.488 108.800 -0.112 0.000 2.490 16 G HA2 0.059 4.023 3.960 0.007 0.000 0.211 16 G HA3 0.059 4.023 3.960 0.007 0.000 0.211 16 G C 1.434 176.221 174.900 -0.189 0.000 1.159 16 G CA 0.750 45.805 45.100 -0.076 0.000 0.819 16 G HN 0.412 nan 8.290 nan 0.000 0.539 17 I N 1.144 121.453 120.570 -0.435 0.000 2.333 17 I HA -0.010 4.164 4.170 0.007 0.000 0.246 17 I C 1.018 177.097 176.117 -0.064 0.000 1.106 17 I CA 0.397 61.516 61.300 -0.301 0.000 1.411 17 I CB -0.505 37.134 38.000 -0.601 0.000 1.082 17 I HN -0.080 nan 8.210 nan 0.000 0.420 18 T N 1.991 116.431 114.554 -0.190 0.000 2.908 18 T HA 0.383 4.737 4.350 0.007 0.000 0.301 18 T C 0.294 174.892 174.700 -0.169 0.000 1.019 18 T CA 0.877 62.864 62.100 -0.187 0.000 1.152 18 T CB 0.444 69.206 68.868 -0.176 0.000 0.966 18 T HN 0.694 nan 8.240 nan 0.000 0.540 19 G N 2.531 111.197 108.800 -0.224 0.000 2.340 19 G HA2 0.223 4.187 3.960 0.007 0.000 0.282 19 G HA3 0.223 4.187 3.960 0.007 0.000 0.282 19 G C -0.852 173.816 174.900 -0.387 0.000 1.312 19 G CA -0.979 43.937 45.100 -0.306 0.000 0.942 19 G HN 0.686 nan 8.290 nan 0.000 0.495 20 T N 0.633 114.896 114.554 -0.484 0.000 2.795 20 T HA 0.621 4.975 4.350 0.007 0.000 0.282 20 T C -0.990 173.273 174.700 -0.728 0.000 0.980 20 T CA 0.269 62.058 62.100 -0.519 0.000 1.012 20 T CB 0.824 69.426 68.868 -0.442 0.000 0.936 20 T HN 0.462 nan 8.240 nan 0.000 0.457 21 W N 1.700 122.673 121.300 -0.544 0.000 2.882 21 W HA 0.651 5.314 4.660 0.006 0.000 0.345 21 W C -1.265 175.025 176.519 -0.382 0.000 1.125 21 W CA -0.896 56.260 57.345 -0.316 0.000 1.167 21 W CB 1.258 30.746 29.460 0.047 0.000 1.431 21 W HN 0.536 nan 8.180 nan 0.000 0.543 22 Y N 1.158 121.775 120.300 0.529 0.000 2.442 22 Y HA 0.291 4.845 4.550 0.006 0.000 0.344 22 Y C 0.327 176.427 175.900 0.333 0.000 0.976 22 Y CA -1.548 56.767 58.100 0.357 0.000 1.040 22 Y CB 1.426 39.994 38.460 0.180 0.000 1.228 22 Y HN 0.489 nan 8.280 nan 0.000 0.451 23 N N 0.542 119.415 118.700 0.288 0.000 2.530 23 N HA 0.188 4.932 4.740 0.007 0.000 0.283 23 N C 0.219 175.738 175.510 0.016 0.000 1.238 23 N CA -0.814 52.162 53.050 -0.124 0.000 0.971 23 N CB 1.052 39.226 38.487 -0.522 0.000 1.195 23 N HN 0.504 nan 8.380 nan 0.000 0.583 24 Q N -0.372 119.406 119.800 -0.036 0.000 2.364 24 Q HA -0.010 4.334 4.340 0.007 0.000 0.207 24 Q C 1.183 177.201 176.000 0.030 0.000 0.970 24 Q CA 0.906 56.718 55.803 0.016 0.000 0.888 24 Q CB -0.239 28.506 28.738 0.011 0.000 0.951 24 Q HN 0.593 nan 8.270 nan 0.000 0.469 25 L N -1.159 120.087 121.223 0.039 0.000 2.592 25 L HA 0.182 4.526 4.340 0.007 0.000 0.227 25 L C 1.379 178.291 176.870 0.071 0.000 1.127 25 L CA 1.015 55.888 54.840 0.054 0.000 0.884 25 L CB 0.158 42.255 42.059 0.064 0.000 1.065 25 L HN 0.319 nan 8.230 nan 0.000 0.457 26 G N -1.916 106.937 108.800 0.089 0.000 2.194 26 G HA2 -0.272 3.692 3.960 0.007 0.000 0.236 26 G HA3 -0.272 3.692 3.960 0.007 0.000 0.236 26 G C 0.646 175.634 174.900 0.147 0.000 0.987 26 G CA 0.270 45.429 45.100 0.097 0.000 0.635 26 G HN 0.267 nan 8.290 nan 0.000 0.520 27 S N 0.754 116.552 115.700 0.162 0.000 2.579 27 S HA 0.538 5.012 4.470 0.007 0.000 0.275 27 S C 0.423 175.097 174.600 0.122 0.000 1.345 27 S CA 0.808 59.089 58.200 0.134 0.000 1.031 27 S CB 1.144 64.462 63.200 0.196 0.000 0.892 27 S HN 0.465 nan 8.310 nan 0.000 0.529 28 T N 3.044 117.585 114.554 -0.022 0.000 2.792 28 T HA 0.434 4.789 4.350 0.007 0.000 0.280 28 T C -1.050 173.506 174.700 -0.241 0.000 0.990 28 T CA -0.309 61.778 62.100 -0.022 0.000 0.960 28 T CB 0.464 69.366 68.868 0.057 0.000 0.939 28 T HN 0.417 nan 8.240 nan 0.000 0.439 29 F N 5.025 124.751 119.950 -0.374 0.000 2.347 29 F HA 0.611 5.142 4.527 0.006 0.000 0.366 29 F C -1.020 174.590 175.800 -0.318 0.000 1.107 29 F CA -1.756 55.970 58.000 -0.456 0.000 1.058 29 F CB 0.236 38.891 39.000 -0.574 0.000 1.236 29 F HN 0.440 nan 8.300 nan 0.000 0.456 30 I N 7.685 127.947 120.570 -0.513 0.000 2.330 30 I HA 0.439 4.613 4.170 0.007 0.000 0.289 30 I C -0.840 174.853 176.117 -0.706 0.000 1.001 30 I CA -0.869 60.120 61.300 -0.519 0.000 1.193 30 I CB 1.431 39.260 38.000 -0.285 0.000 1.345 30 I HN 0.405 nan 8.210 nan 0.000 0.461 31 V N 5.521 124.958 119.914 -0.795 0.000 3.078 31 V HA 0.604 4.728 4.120 0.007 0.000 0.311 31 V C -0.610 175.223 176.094 -0.435 0.000 1.138 31 V CA -0.045 61.816 62.300 -0.732 0.000 1.007 31 V CB 2.852 33.959 31.823 -1.194 0.000 1.045 31 V HN 0.721 nan 8.190 nan 0.000 0.432 32 T N 4.506 118.863 114.554 -0.329 0.000 2.841 32 T HA 0.715 5.069 4.350 0.007 0.000 0.285 32 T C -0.507 174.068 174.700 -0.209 0.000 0.991 32 T CA 0.051 62.013 62.100 -0.230 0.000 0.966 32 T CB 1.397 70.169 68.868 -0.161 0.000 0.962 32 T HN 1.110 nan 8.240 nan 0.000 0.438 33 A N 2.745 125.428 122.820 -0.228 0.000 2.253 33 A HA 0.738 5.063 4.320 0.007 0.000 0.316 33 A C 0.785 178.365 177.584 -0.005 0.000 1.327 33 A CA -0.605 51.289 52.037 -0.238 0.000 0.917 33 A CB 0.165 18.787 19.000 -0.630 0.000 1.162 33 A HN 0.936 nan 8.150 nan 0.000 0.535 34 G N 0.613 109.495 108.800 0.137 0.000 2.539 34 G HA2 0.461 4.425 3.960 0.007 0.000 0.258 34 G HA3 0.461 4.425 3.960 0.007 0.000 0.258 34 G C 1.021 176.030 174.900 0.182 0.000 1.202 34 G CA 0.118 45.290 45.100 0.119 0.000 0.851 34 G HN 1.302 nan 8.290 nan 0.000 0.556 35 A N 0.636 123.512 122.820 0.092 0.000 2.121 35 A HA -0.008 4.316 4.320 0.007 0.000 0.218 35 A C 1.791 179.384 177.584 0.015 0.000 1.154 35 A CA 1.838 53.919 52.037 0.072 0.000 0.679 35 A CB -0.179 18.842 19.000 0.036 0.000 0.795 35 A HN 0.637 nan 8.150 nan 0.000 0.458 36 D N -2.390 118.012 120.400 0.003 0.000 2.340 36 D HA 0.281 4.925 4.640 0.007 0.000 0.220 36 D C 1.143 177.371 176.300 -0.120 0.000 1.039 36 D CA 0.854 54.828 54.000 -0.043 0.000 0.866 36 D CB -0.415 40.375 40.800 -0.017 0.000 0.913 36 D HN 0.693 nan 8.370 nan 0.000 0.523 37 G N -0.803 107.879 108.800 -0.197 0.000 2.148 37 G HA2 -0.010 3.954 3.960 0.007 0.000 0.203 37 G HA3 -0.010 3.954 3.960 0.007 0.000 0.203 37 G C 0.282 175.125 174.900 -0.095 0.000 0.993 37 G CA -0.090 44.705 45.100 -0.509 0.000 0.661 37 G HN 0.760 nan 8.290 nan 0.000 0.518 38 A N 0.044 122.935 122.820 0.118 0.000 2.303 38 A HA 0.869 5.193 4.320 0.007 0.000 0.317 38 A C 0.038 177.754 177.584 0.220 0.000 1.149 38 A CA -0.345 51.784 52.037 0.153 0.000 0.822 38 A CB 0.860 19.906 19.000 0.076 0.000 1.131 38 A HN 0.773 nan 8.150 nan 0.000 0.493 39 L N 1.297 122.611 121.223 0.151 0.000 2.341 39 L HA 0.644 4.988 4.340 0.007 0.000 0.278 39 L C 0.054 176.925 176.870 0.002 0.000 1.005 39 L CA -0.354 54.515 54.840 0.048 0.000 0.818 39 L CB 2.212 44.310 42.059 0.064 0.000 1.259 39 L HN 0.779 nan 8.230 nan 0.000 0.418 40 T N 1.534 116.044 114.554 -0.073 0.000 2.912 40 T HA 0.871 5.225 4.350 0.007 0.000 0.299 40 T C -0.393 174.218 174.700 -0.150 0.000 1.052 40 T CA 0.070 62.126 62.100 -0.073 0.000 0.996 40 T CB 1.921 70.758 68.868 -0.051 0.000 1.070 40 T HN 0.920 nan 8.240 nan 0.000 0.465 41 G N 1.797 110.523 108.800 -0.122 0.000 2.356 41 G HA2 0.516 4.480 3.960 0.007 0.000 0.281 41 G HA3 0.516 4.480 3.960 0.007 0.000 0.281 41 G C -1.307 173.544 174.900 -0.082 0.000 1.246 41 G CA -0.413 44.584 45.100 -0.171 0.000 0.889 41 G HN 0.848 nan 8.290 nan 0.000 0.486 42 T N -0.391 114.110 114.554 -0.087 0.000 2.909 42 T HA 0.601 4.955 4.350 0.007 0.000 0.299 42 T C -1.958 172.809 174.700 0.111 0.000 1.073 42 T CA -0.230 61.886 62.100 0.027 0.000 0.999 42 T CB 2.057 70.924 68.868 -0.002 0.000 1.098 42 T HN 0.564 nan 8.240 nan 0.000 0.477 43 Y N 2.702 123.073 120.300 0.119 0.000 2.331 43 Y HA 0.539 5.092 4.550 0.006 0.000 0.334 43 Y C -0.007 176.076 175.900 0.305 0.000 0.960 43 Y CA -0.613 57.614 58.100 0.212 0.000 1.130 43 Y CB 0.938 39.526 38.460 0.214 0.000 1.164 43 Y HN 0.794 nan 8.280 nan 0.000 0.458 44 E N 2.076 122.363 120.200 0.145 0.000 2.459 44 E HA 0.625 4.979 4.350 0.007 0.000 0.275 44 E C -1.227 175.476 176.600 0.171 0.000 0.987 44 E CA -1.107 55.436 56.400 0.238 0.000 0.828 44 E CB 1.563 31.342 29.700 0.132 0.000 1.428 44 E HN 0.482 nan 8.360 nan 0.000 0.457 45 S N -0.366 115.448 115.700 0.189 0.000 2.694 45 S HA 0.564 5.038 4.470 0.007 0.000 0.278 45 S C 1.241 175.905 174.600 0.106 0.000 1.152 45 S CA -0.123 58.167 58.200 0.150 0.000 1.010 45 S CB 1.109 64.395 63.200 0.144 0.000 1.104 45 S HN 0.776 nan 8.310 nan 0.000 0.547 46 A N 0.423 123.297 122.820 0.090 0.000 1.883 46 A HA -0.035 4.289 4.320 0.007 0.000 0.217 46 A C 2.315 179.930 177.584 0.051 0.000 1.186 46 A CA 1.799 53.877 52.037 0.069 0.000 0.624 46 A CB -1.557 17.471 19.000 0.046 0.000 0.822 46 A HN 1.253 nan 8.150 nan 0.000 0.444 47 V N 0.036 119.977 119.914 0.045 0.000 2.380 47 V HA 0.025 4.149 4.120 0.007 0.000 0.251 47 V C 1.663 177.775 176.094 0.029 0.000 1.063 47 V CA 2.605 64.923 62.300 0.029 0.000 1.055 47 V CB -1.085 30.753 31.823 0.025 0.000 0.657 47 V HN 1.741 nan 8.190 nan 0.000 0.455 48 G N 1.400 110.226 108.800 0.044 0.000 2.176 48 G HA2 -0.293 3.671 3.960 0.007 0.000 0.252 48 G HA3 -0.293 3.671 3.960 0.007 0.000 0.252 48 G C 0.027 174.937 174.900 0.016 0.000 1.024 48 G CA 0.442 45.565 45.100 0.037 0.000 0.755 48 G HN 1.082 nan 8.290 nan 0.000 0.507 49 N N -0.285 118.421 118.700 0.010 0.000 2.513 49 N HA 0.536 5.280 4.740 0.007 0.000 0.274 49 N C 1.507 176.997 175.510 -0.034 0.000 1.189 49 N CA 0.132 53.169 53.050 -0.022 0.000 0.975 49 N CB 1.364 39.828 38.487 -0.038 0.000 1.157 49 N HN 0.515 nan 8.380 nan 0.000 0.465 50 A N 1.500 124.281 122.820 -0.064 0.000 1.986 50 A HA -0.221 4.103 4.320 0.007 0.000 0.220 50 A C 1.684 179.225 177.584 -0.071 0.000 1.171 50 A CA 1.557 53.560 52.037 -0.057 0.000 0.640 50 A CB -0.574 18.384 19.000 -0.069 0.000 0.811 50 A HN 0.797 nan 8.150 nan 0.000 0.451 51 E N 0.001 120.107 120.200 -0.157 0.000 2.358 51 E HA -0.039 4.315 4.350 0.007 0.000 0.195 51 E C 1.818 178.397 176.600 -0.036 0.000 1.010 51 E CA 1.004 57.338 56.400 -0.112 0.000 0.856 51 E CB -0.083 29.506 29.700 -0.184 0.000 0.795 51 E HN 0.746 nan 8.360 nan 0.000 0.504 52 S N -0.540 115.152 115.700 -0.012 0.000 2.568 52 S HA 0.251 4.726 4.470 0.007 0.000 0.232 52 S C 0.571 175.228 174.600 0.094 0.000 0.975 52 S CA -0.572 57.690 58.200 0.103 0.000 0.949 52 S CB 0.287 63.582 63.200 0.157 0.000 0.829 52 S HN -0.072 nan 8.310 nan 0.000 0.479 53 R N 0.707 121.138 120.500 -0.115 0.000 2.428 53 R HA 0.587 4.931 4.340 0.007 0.000 0.294 53 R C -1.581 174.534 176.300 -0.308 0.000 1.000 53 R CA -0.401 55.673 56.100 -0.044 0.000 0.960 53 R CB 0.903 31.196 30.300 -0.011 0.000 1.076 53 R HN 0.355 nan 8.270 nan 0.000 0.475 54 Y N -0.073 120.337 120.300 0.182 0.000 2.492 54 Y HA 0.244 4.798 4.550 0.007 0.000 0.346 54 Y C 0.036 175.967 175.900 0.053 0.000 0.997 54 Y CA -1.018 57.144 58.100 0.103 0.000 1.025 54 Y CB 1.619 40.110 38.460 0.052 0.000 1.263 54 Y HN 0.182 nan 8.280 nan 0.000 0.454 55 V N 4.436 124.439 119.914 0.148 0.000 2.811 55 V HA 0.297 4.421 4.120 0.007 0.000 0.302 55 V C -0.248 175.887 176.094 0.069 0.000 1.063 55 V CA -0.170 62.178 62.300 0.079 0.000 1.088 55 V CB 0.722 32.571 31.823 0.043 0.000 0.982 55 V HN 0.586 nan 8.190 nan 0.000 0.485 56 L N 2.565 123.828 121.223 0.068 0.000 2.409 56 L HA 0.992 5.336 4.340 0.007 0.000 0.262 56 L C -0.611 176.308 176.870 0.081 0.000 0.992 56 L CA -0.205 54.696 54.840 0.100 0.000 0.817 56 L CB 2.376 44.526 42.059 0.153 0.000 1.350 56 L HN 0.572 nan 8.230 nan 0.000 0.411 57 T N 0.710 115.341 114.554 0.127 0.000 2.923 57 T HA 0.917 5.271 4.350 0.007 0.000 0.311 57 T C -0.507 174.304 174.700 0.186 0.000 1.183 57 T CA 0.211 62.377 62.100 0.110 0.000 1.020 57 T CB 1.441 70.352 68.868 0.072 0.000 1.165 57 T HN 1.401 nan 8.240 nan 0.000 0.482 58 G N 2.704 111.612 108.800 0.180 0.000 2.634 58 G HA2 0.719 4.684 3.960 0.007 0.000 0.309 58 G HA3 0.719 4.684 3.960 0.007 0.000 0.309 58 G C -1.945 173.072 174.900 0.195 0.000 1.299 58 G CA -0.774 44.467 45.100 0.234 0.000 0.798 58 G HN 0.729 nan 8.290 nan 0.000 0.490 59 R N -1.189 119.445 120.500 0.223 0.000 2.774 59 R HA 0.610 4.954 4.340 0.007 0.000 0.272 59 R C -1.702 174.766 176.300 0.281 0.000 1.000 59 R CA -0.666 55.552 56.100 0.197 0.000 0.906 59 R CB 1.725 32.086 30.300 0.102 0.000 1.227 59 R HN 0.914 nan 8.270 nan 0.000 0.468 60 Y N -2.232 118.105 120.300 0.061 0.000 2.597 60 Y HA 0.409 4.962 4.550 0.005 0.000 0.340 60 Y C -0.888 175.039 175.900 0.045 0.000 1.097 60 Y CA -1.585 56.552 58.100 0.061 0.000 1.037 60 Y CB 1.095 39.581 38.460 0.044 0.000 1.305 60 Y HN 0.440 nan 8.280 nan 0.000 0.463 61 D N 1.689 122.093 120.400 0.006 0.000 2.342 61 D HA 0.115 4.759 4.640 0.007 0.000 0.260 61 D C 0.699 176.908 176.300 -0.153 0.000 1.278 61 D CA 0.552 54.505 54.000 -0.078 0.000 0.910 61 D CB 0.824 41.652 40.800 0.047 0.000 1.079 61 D HN 0.683 nan 8.370 nan 0.000 0.496 62 S N 2.313 117.779 115.700 -0.390 0.000 2.603 62 S HA 0.219 4.693 4.470 0.007 0.000 0.220 62 S C 0.830 175.401 174.600 -0.049 0.000 0.967 62 S CA -0.089 57.935 58.200 -0.293 0.000 0.920 62 S CB 0.255 63.216 63.200 -0.399 0.000 0.773 62 S HN 0.464 nan 8.310 nan 0.000 0.529 63 A N 2.365 125.171 122.820 -0.023 0.000 3.453 63 A HA 0.520 4.844 4.320 0.007 0.000 0.262 63 A C -2.439 175.166 177.584 0.035 0.000 1.026 63 A CA -1.188 50.857 52.037 0.013 0.000 0.938 63 A CB 0.288 19.285 19.000 -0.006 0.000 1.246 63 A HN 0.397 nan 8.150 nan 0.000 0.546 64 P HA 0.350 nan 4.420 nan 0.000 0.271 64 P C 0.357 177.695 177.300 0.063 0.000 1.233 64 P CA 0.136 63.283 63.100 0.079 0.000 0.789 64 P CB 0.780 32.554 31.700 0.123 0.000 0.951 65 A N 1.154 124.008 122.820 0.058 0.000 2.425 65 A HA 0.325 4.649 4.320 0.007 0.000 0.242 65 A C 1.153 178.767 177.584 0.050 0.000 1.077 65 A CA 0.168 52.233 52.037 0.046 0.000 0.781 65 A CB -0.531 18.493 19.000 0.040 0.000 1.020 65 A HN 0.632 nan 8.150 nan 0.000 0.494 66 T N -1.386 113.192 114.554 0.041 0.000 3.251 66 T HA 0.188 4.542 4.350 0.007 0.000 0.259 66 T C 0.054 174.775 174.700 0.034 0.000 0.998 66 T CA 0.366 62.491 62.100 0.041 0.000 0.905 66 T CB -0.300 68.589 68.868 0.035 0.000 1.067 66 T HN 0.682 nan 8.240 nan 0.000 0.569 67 D N 0.378 120.798 120.400 0.033 0.000 2.388 67 D HA 0.243 4.887 4.640 0.007 0.000 0.221 67 D C 1.506 177.822 176.300 0.028 0.000 1.133 67 D CA 0.010 54.026 54.000 0.028 0.000 0.831 67 D CB -0.447 40.368 40.800 0.025 0.000 0.962 67 D HN 0.490 nan 8.370 nan 0.000 0.502 68 G N -0.214 108.605 108.800 0.033 0.000 2.175 68 G HA2 -0.263 3.701 3.960 0.007 0.000 0.244 68 G HA3 -0.263 3.701 3.960 0.007 0.000 0.244 68 G C 0.376 175.294 174.900 0.030 0.000 0.982 68 G CA 0.176 45.294 45.100 0.030 0.000 0.641 68 G HN 0.414 nan 8.290 nan 0.000 0.527 69 S N 0.122 115.845 115.700 0.038 0.000 2.600 69 S HA 0.589 5.063 4.470 0.007 0.000 0.265 69 S C 1.181 175.813 174.600 0.052 0.000 1.325 69 S CA 0.175 58.400 58.200 0.041 0.000 1.002 69 S CB 1.189 64.416 63.200 0.045 0.000 0.921 69 S HN 1.227 nan 8.310 nan 0.000 0.554 70 G N 0.317 109.149 108.800 0.053 0.000 2.580 70 G HA2 0.443 4.407 3.960 0.007 0.000 0.278 70 G HA3 0.443 4.407 3.960 0.007 0.000 0.278 70 G C -0.777 174.197 174.900 0.124 0.000 1.212 70 G CA -0.470 44.671 45.100 0.068 0.000 0.939 70 G HN 0.568 nan 8.290 nan 0.000 0.513 71 T N 0.780 115.453 114.554 0.198 0.000 2.743 71 T HA 0.555 4.910 4.350 0.007 0.000 0.292 71 T C 0.551 175.383 174.700 0.220 0.000 0.972 71 T CA -0.032 62.212 62.100 0.240 0.000 0.967 71 T CB 1.118 70.200 68.868 0.356 0.000 0.926 71 T HN 0.804 nan 8.240 nan 0.000 0.459 72 A N 3.944 126.867 122.820 0.171 0.000 2.425 72 A HA 0.710 5.034 4.320 0.007 0.000 0.249 72 A C -0.209 177.493 177.584 0.196 0.000 1.084 72 A CA -0.306 51.824 52.037 0.154 0.000 0.781 72 A CB -0.263 18.801 19.000 0.107 0.000 1.019 72 A HN 0.852 nan 8.150 nan 0.000 0.490 73 L N -1.185 120.157 121.223 0.198 0.000 2.838 73 L HA 0.998 5.342 4.340 0.007 0.000 0.266 73 L C -0.273 176.734 176.870 0.229 0.000 1.040 73 L CA 0.028 55.018 54.840 0.250 0.000 0.906 73 L CB 1.196 43.439 42.059 0.306 0.000 1.501 73 L HN 1.313 nan 8.230 nan 0.000 0.407 74 G N -1.098 107.872 108.800 0.284 0.000 2.703 74 G HA2 0.648 4.612 3.960 0.007 0.000 0.294 74 G HA3 0.648 4.612 3.960 0.007 0.000 0.294 74 G C -2.431 172.691 174.900 0.369 0.000 1.451 74 G CA -0.083 45.143 45.100 0.210 0.000 0.869 74 G HN 1.534 nan 8.290 nan 0.000 0.516 75 W N -0.194 121.178 121.300 0.120 0.000 3.074 75 W HA 0.815 5.478 4.660 0.005 0.000 0.332 75 W C -0.999 175.617 176.519 0.162 0.000 1.253 75 W CA -1.273 56.134 57.345 0.104 0.000 1.180 75 W CB 1.099 30.591 29.460 0.054 0.000 1.445 75 W HN 0.594 nan 8.180 nan 0.000 0.573 76 T N 1.697 116.445 114.554 0.323 0.000 2.893 76 T HA 0.656 5.010 4.350 0.007 0.000 0.291 76 T C -1.473 173.314 174.700 0.145 0.000 1.028 76 T CA -0.698 61.499 62.100 0.163 0.000 0.995 76 T CB 1.905 70.808 68.868 0.059 0.000 1.051 76 T HN 0.452 nan 8.240 nan 0.000 0.470 77 V N 1.916 121.807 119.914 -0.038 0.000 2.482 77 V HA 0.704 4.828 4.120 0.007 0.000 0.295 77 V C -0.178 175.534 176.094 -0.638 0.000 1.026 77 V CA -1.002 61.090 62.300 -0.346 0.000 0.856 77 V CB 1.543 32.977 31.823 -0.649 0.000 1.001 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 A N 3.981 126.545 122.820 -0.427 0.000 2.289 78 A HA 0.564 4.888 4.320 0.007 0.000 0.298 78 A C -0.429 176.904 177.584 -0.419 0.000 1.208 78 A CA -0.413 51.425 52.037 -0.332 0.000 0.845 78 A CB 0.196 19.134 19.000 -0.104 0.000 1.125 78 A HN 0.935 nan 8.150 nan 0.000 0.517 79 W N 2.582 123.806 121.300 -0.126 0.000 1.830 79 W HA 0.301 4.964 4.660 0.006 0.000 0.461 79 W C 0.801 177.316 176.519 -0.008 0.000 0.613 79 W CA 0.150 57.317 57.345 -0.296 0.000 2.422 79 W CB -0.012 29.228 29.460 -0.367 0.000 1.059 79 W HN 0.607 nan 8.180 nan 0.000 0.479 80 K N 2.486 123.074 120.400 0.314 0.000 2.507 80 K HA 0.224 4.548 4.320 0.007 0.000 0.251 80 K C -0.415 176.369 176.600 0.307 0.000 0.943 80 K CA -0.558 55.908 56.287 0.299 0.000 0.794 80 K CB 0.915 33.487 32.500 0.120 0.000 1.188 80 K HN 0.145 nan 8.250 nan 0.000 0.428 81 N N 1.466 120.279 118.700 0.189 0.000 3.379 81 N HA 0.231 4.975 4.740 0.007 0.000 0.350 81 N C -0.081 175.360 175.510 -0.114 0.000 1.553 81 N CA -0.753 52.283 53.050 -0.023 0.000 0.712 81 N CB 0.120 38.463 38.487 -0.240 0.000 1.880 81 N HN 0.397 nan 8.380 nan 0.000 0.648 82 N N -1.156 117.361 118.700 -0.305 0.000 2.521 82 N HA 0.050 4.794 4.740 0.007 0.000 0.188 82 N C -0.162 174.856 175.510 -0.819 0.000 1.146 82 N CA 0.629 53.336 53.050 -0.572 0.000 0.893 82 N CB 0.050 38.104 38.487 -0.720 0.000 0.975 82 N HN 0.517 nan 8.380 nan 0.000 0.451 83 Y N -0.398 119.894 120.300 -0.013 0.000 2.494 83 Y HA 0.338 4.892 4.550 0.007 0.000 0.271 83 Y C 0.613 176.529 175.900 0.026 0.000 1.113 83 Y CA -0.335 57.766 58.100 0.001 0.000 1.240 83 Y CB 0.782 39.234 38.460 -0.014 0.000 1.268 83 Y HN -0.222 nan 8.280 nan 0.000 0.510 84 R N 0.489 121.089 120.500 0.167 0.000 2.808 84 R HA 0.447 4.791 4.340 0.007 0.000 0.272 84 R C -1.594 174.790 176.300 0.140 0.000 0.995 84 R CA -0.971 55.223 56.100 0.157 0.000 0.917 84 R CB 1.699 32.131 30.300 0.219 0.000 1.217 84 R HN -0.153 nan 8.270 nan 0.000 0.471 85 N N 0.377 119.098 118.700 0.035 0.000 2.571 85 N HA 0.257 5.001 4.740 0.007 0.000 0.286 85 N C -0.947 174.400 175.510 -0.272 0.000 1.138 85 N CA -0.266 52.724 53.050 -0.098 0.000 0.859 85 N CB 2.068 40.418 38.487 -0.229 0.000 1.414 85 N HN 0.761 nan 8.380 nan 0.000 0.529 86 A N 2.285 125.043 122.820 -0.104 0.000 2.307 86 A HA 0.145 4.469 4.320 0.007 0.000 0.218 86 A C 0.078 177.649 177.584 -0.021 0.000 1.228 86 A CA 0.020 52.010 52.037 -0.079 0.000 0.857 86 A CB -0.565 18.415 19.000 -0.033 0.000 0.897 86 A HN 0.788 nan 8.150 nan 0.000 0.495 87 H N 0.507 119.633 119.070 0.094 0.000 2.626 87 H HA -0.162 4.398 4.556 0.007 0.000 0.317 87 H C 0.124 175.492 175.328 0.067 0.000 1.140 87 H CA 0.984 57.072 56.048 0.067 0.000 1.134 87 H CB -2.136 27.650 29.762 0.040 0.000 1.486 87 H HN 0.790 nan 8.280 nan 0.000 0.417 88 S N -1.849 113.964 115.700 0.188 0.000 2.625 88 S HA 0.918 5.392 4.470 0.007 0.000 0.271 88 S C -0.688 174.058 174.600 0.244 0.000 1.161 88 S CA -0.499 57.814 58.200 0.188 0.000 0.820 88 S CB 3.093 66.382 63.200 0.149 0.000 1.137 88 S HN 0.870 nan 8.310 nan 0.000 0.470 89 A N 0.665 123.582 122.820 0.163 0.000 2.520 89 A HA 0.843 5.167 4.320 0.007 0.000 0.298 89 A C -0.652 176.931 177.584 -0.001 0.000 1.051 89 A CA -0.711 51.325 52.037 -0.002 0.000 0.690 89 A CB 1.695 20.662 19.000 -0.055 0.000 1.281 89 A HN 0.831 nan 8.150 nan 0.000 0.402 90 T N 1.864 116.345 114.554 -0.122 0.000 2.856 90 T HA 0.746 5.100 4.350 0.007 0.000 0.283 90 T C -0.178 174.297 174.700 -0.376 0.000 1.008 90 T CA -0.121 61.808 62.100 -0.286 0.000 0.997 90 T CB 1.522 70.073 68.868 -0.529 0.000 0.992 90 T HN 1.076 nan 8.240 nan 0.000 0.454 91 T N 0.052 114.374 114.554 -0.387 0.000 2.848 91 T HA 0.605 4.959 4.350 0.007 0.000 0.285 91 T C -1.090 173.384 174.700 -0.376 0.000 0.995 91 T CA -0.856 61.088 62.100 -0.260 0.000 0.970 91 T CB 1.113 69.905 68.868 -0.127 0.000 0.976 91 T HN 0.540 nan 8.240 nan 0.000 0.441 92 W N 1.860 122.808 121.300 -0.587 0.000 2.478 92 W HA 0.607 5.270 4.660 0.005 0.000 0.318 92 W C 0.081 176.274 176.519 -0.543 0.000 1.062 92 W CA -0.814 56.131 57.345 -0.667 0.000 1.210 92 W CB 2.220 30.777 29.460 -1.505 0.000 1.325 92 W HN 0.730 nan 8.180 nan 0.000 0.496 93 S N 1.858 117.515 115.700 -0.073 0.000 2.557 93 S HA 0.872 5.346 4.470 0.007 0.000 0.291 93 S C -0.186 174.436 174.600 0.036 0.000 1.116 93 S CA 0.018 58.204 58.200 -0.024 0.000 0.992 93 S CB 1.439 64.630 63.200 -0.015 0.000 1.028 93 S HN 0.771 nan 8.310 nan 0.000 0.484 94 G N 2.749 111.594 108.800 0.076 0.000 2.450 94 G HA2 0.509 4.473 3.960 0.007 0.000 0.273 94 G HA3 0.509 4.473 3.960 0.007 0.000 0.273 94 G C -2.094 172.886 174.900 0.134 0.000 1.221 94 G CA -0.564 44.602 45.100 0.109 0.000 0.900 94 G HN 0.914 nan 8.290 nan 0.000 0.483 95 Q N -1.284 118.601 119.800 0.141 0.000 2.379 95 Q HA 0.633 4.978 4.340 0.007 0.000 0.278 95 Q C -1.887 174.211 176.000 0.165 0.000 1.068 95 Q CA -1.072 54.823 55.803 0.153 0.000 0.816 95 Q CB 2.688 31.494 28.738 0.113 0.000 1.387 95 Q HN 0.783 nan 8.270 nan 0.000 0.413 96 Y N 1.504 121.840 120.300 0.060 0.000 2.313 96 Y HA 0.545 5.102 4.550 0.012 0.000 0.332 96 Y C -1.443 174.501 175.900 0.073 0.000 1.071 96 Y CA -0.584 57.534 58.100 0.029 0.000 1.169 96 Y CB 1.389 39.853 38.460 0.006 0.000 1.192 96 Y HN 0.483 nan 8.280 nan 0.000 0.487 97 V N 7.770 127.311 119.914 -0.621 0.000 2.349 97 V HA 0.467 4.592 4.120 0.007 0.000 0.284 97 V C 0.667 176.337 176.094 -0.706 0.000 1.014 97 V CA -0.375 61.619 62.300 -0.510 0.000 0.826 97 V CB 0.723 32.441 31.823 -0.175 0.000 1.009 97 V HN 1.099 nan 8.190 nan 0.000 0.431 98 G N 2.776 111.138 108.800 -0.731 0.000 2.525 98 G HA2 0.660 4.625 3.960 0.007 0.000 0.276 98 G HA3 0.660 4.625 3.960 0.007 0.000 0.276 98 G C 0.421 175.277 174.900 -0.073 0.000 1.388 98 G CA 0.437 45.353 45.100 -0.306 0.000 1.050 98 G HN 1.592 nan 8.290 nan 0.000 0.520 99 G N -2.419 106.398 108.800 0.028 0.000 2.466 99 G HA2 0.347 4.312 3.960 0.007 0.000 0.316 99 G HA3 0.347 4.312 3.960 0.007 0.000 0.316 99 G C 1.082 176.007 174.900 0.042 0.000 1.270 99 G CA 0.700 45.819 45.100 0.031 0.000 0.982 99 G HN 1.725 nan 8.290 nan 0.000 0.506 100 A N -0.598 122.242 122.820 0.034 0.000 1.892 100 A HA 0.121 4.445 4.320 0.007 0.000 0.218 100 A C 1.541 179.150 177.584 0.043 0.000 1.188 100 A CA 2.808 54.865 52.037 0.034 0.000 0.631 100 A CB -0.263 18.753 19.000 0.027 0.000 0.822 100 A HN 1.058 nan 8.150 nan 0.000 0.447 101 E N -0.458 119.771 120.200 0.048 0.000 2.884 101 E HA 0.571 4.925 4.350 0.007 0.000 0.221 101 E C -0.249 176.408 176.600 0.096 0.000 1.137 101 E CA 0.179 56.621 56.400 0.070 0.000 1.160 101 E CB 0.197 29.935 29.700 0.063 0.000 1.385 101 E HN 0.538 nan 8.360 nan 0.000 0.442 102 A N 2.902 125.795 122.820 0.121 0.000 2.531 102 A HA 0.480 4.804 4.320 0.007 0.000 0.236 102 A C 0.266 178.071 177.584 0.369 0.000 1.062 102 A CA 0.194 52.343 52.037 0.186 0.000 0.760 102 A CB 0.167 19.338 19.000 0.286 0.000 0.995 102 A HN 0.584 nan 8.150 nan 0.000 0.501 103 R N 0.630 121.320 120.500 0.316 0.000 2.728 103 R HA 0.683 5.027 4.340 0.007 0.000 0.274 103 R C -1.882 174.490 176.300 0.119 0.000 1.030 103 R CA -0.928 55.401 56.100 0.381 0.000 0.876 103 R CB 1.024 31.487 30.300 0.272 0.000 1.259 103 R HN 0.424 nan 8.270 nan 0.000 0.468 104 I N 1.519 122.140 120.570 0.085 0.000 2.410 104 I HA 0.311 4.485 4.170 0.007 0.000 0.286 104 I C -0.976 175.287 176.117 0.243 0.000 1.009 104 I CA -0.869 60.474 61.300 0.071 0.000 1.111 104 I CB 1.938 39.854 38.000 -0.140 0.000 1.262 104 I HN 0.575 nan 8.210 nan 0.000 0.443 105 N N 4.495 123.309 118.700 0.190 0.000 2.422 105 N HA 0.492 5.236 4.740 0.007 0.000 0.266 105 N C -0.406 175.236 175.510 0.220 0.000 1.007 105 N CA -0.376 52.792 53.050 0.196 0.000 0.941 105 N CB 1.514 40.075 38.487 0.123 0.000 1.115 105 N HN 0.638 nan 8.380 nan 0.000 0.492 106 T N -0.746 113.980 114.554 0.286 0.000 2.901 106 T HA 0.456 4.810 4.350 0.007 0.000 0.293 106 T C -0.941 173.912 174.700 0.255 0.000 1.084 106 T CA -0.909 61.362 62.100 0.285 0.000 1.008 106 T CB 1.847 70.978 68.868 0.438 0.000 1.170 106 T HN 0.292 nan 8.240 nan 0.000 0.509 107 Q N 0.741 120.633 119.800 0.154 0.000 2.372 107 Q HA 0.537 4.881 4.340 0.007 0.000 0.273 107 Q C -1.293 174.691 176.000 -0.027 0.000 1.078 107 Q CA -0.967 54.836 55.803 -0.001 0.000 0.806 107 Q CB 2.599 31.299 28.738 -0.063 0.000 1.332 107 Q HN 0.845 nan 8.270 nan 0.000 0.435 108 W N 2.186 123.367 121.300 -0.199 0.000 2.975 108 W HA 0.753 5.417 4.660 0.007 0.000 0.342 108 W C -1.963 174.348 176.519 -0.346 0.000 1.168 108 W CA -1.076 56.004 57.345 -0.441 0.000 1.141 108 W CB 0.768 29.666 29.460 -0.937 0.000 1.445 108 W HN 0.429 nan 8.180 nan 0.000 0.560 109 L N 3.343 124.584 121.223 0.029 0.000 2.376 109 L HA 0.368 4.712 4.340 0.007 0.000 0.275 109 L C -0.929 175.981 176.870 0.067 0.000 0.987 109 L CA -0.960 53.894 54.840 0.022 0.000 0.828 109 L CB 1.830 43.851 42.059 -0.063 0.000 1.249 109 L HN 0.265 nan 8.230 nan 0.000 0.409 110 L N 3.429 124.754 121.223 0.171 0.000 2.295 110 L HA 0.536 4.881 4.340 0.007 0.000 0.281 110 L C -0.296 176.589 176.870 0.026 0.000 1.018 110 L CA 0.327 55.206 54.840 0.065 0.000 0.841 110 L CB 1.431 43.530 42.059 0.067 0.000 1.218 110 L HN 0.447 nan 8.230 nan 0.000 0.424 111 T N 3.226 117.784 114.554 0.006 0.000 2.795 111 T HA 0.485 4.839 4.350 0.007 0.000 0.282 111 T C -0.266 174.440 174.700 0.011 0.000 0.980 111 T CA -0.306 61.791 62.100 -0.006 0.000 1.012 111 T CB 1.261 70.121 68.868 -0.012 0.000 0.936 111 T HN 0.641 nan 8.240 nan 0.000 0.457 112 S N 1.798 117.494 115.700 -0.007 0.000 2.537 112 S HA 0.675 5.149 4.470 0.007 0.000 0.301 112 S C 0.532 175.136 174.600 0.007 0.000 1.092 112 S CA -0.742 57.464 58.200 0.010 0.000 1.048 112 S CB 0.843 64.034 63.200 -0.016 0.000 1.053 112 S HN 0.907 nan 8.310 nan 0.000 0.501 113 G N 2.508 111.328 108.800 0.034 0.000 2.343 113 G HA2 0.463 4.427 3.960 0.007 0.000 0.254 113 G HA3 0.463 4.427 3.960 0.007 0.000 0.254 113 G C 0.106 174.997 174.900 -0.015 0.000 1.277 113 G CA 0.170 45.275 45.100 0.010 0.000 0.909 113 G HN 0.951 nan 8.290 nan 0.000 0.502 114 T N -1.095 113.445 114.554 -0.024 0.000 2.838 114 T HA 0.741 5.096 4.350 0.007 0.000 0.292 114 T C 0.397 175.087 174.700 -0.017 0.000 1.113 114 T CA -0.214 61.868 62.100 -0.029 0.000 1.008 114 T CB 1.521 70.361 68.868 -0.047 0.000 1.259 114 T HN 0.790 nan 8.240 nan 0.000 0.520 115 T N -0.759 113.791 114.554 -0.008 0.000 2.816 115 T HA 0.392 4.746 4.350 0.007 0.000 0.282 115 T C 1.047 175.762 174.700 0.024 0.000 0.993 115 T CA -0.351 61.752 62.100 0.006 0.000 0.994 115 T CB 0.737 69.612 68.868 0.012 0.000 1.025 115 T HN 0.633 nan 8.240 nan 0.000 0.529 116 E N 0.877 121.095 120.200 0.030 0.000 2.118 116 E HA -0.066 4.288 4.350 0.007 0.000 0.195 116 E C 2.334 178.983 176.600 0.081 0.000 0.992 116 E CA 1.792 58.220 56.400 0.046 0.000 0.804 116 E CB -0.982 28.740 29.700 0.036 0.000 0.741 116 E HN 0.811 nan 8.360 nan 0.000 0.458 117 A N 0.558 123.428 122.820 0.082 0.000 1.972 117 A HA -0.156 4.168 4.320 0.007 0.000 0.219 117 A C 1.599 179.321 177.584 0.230 0.000 1.169 117 A CA 1.592 53.703 52.037 0.125 0.000 0.635 117 A CB -0.249 18.806 19.000 0.092 0.000 0.810 117 A HN 0.161 nan 8.150 nan 0.000 0.446 118 N N -0.642 118.147 118.700 0.149 0.000 2.236 118 N HA 0.229 4.973 4.740 0.007 0.000 0.196 118 N C 1.418 176.894 175.510 -0.057 0.000 1.114 118 N CA 0.759 53.858 53.050 0.080 0.000 0.859 118 N CB 0.100 38.579 38.487 -0.013 0.000 0.982 118 N HN 0.416 nan 8.380 nan 0.000 0.493 119 A N 1.433 124.282 122.820 0.048 0.000 2.024 119 A HA -0.143 4.181 4.320 0.007 0.000 0.220 119 A C 1.927 179.516 177.584 0.008 0.000 1.164 119 A CA 0.960 53.005 52.037 0.012 0.000 0.643 119 A CB -0.954 18.077 19.000 0.053 0.000 0.806 119 A HN 0.635 nan 8.150 nan 0.000 0.451 120 W N 1.299 122.595 121.300 -0.007 0.000 2.392 120 W HA -0.123 4.541 4.660 0.006 0.000 0.279 120 W C 0.877 177.390 176.519 -0.010 0.000 1.225 120 W CA 1.301 58.641 57.345 -0.009 0.000 1.233 120 W CB -0.525 28.930 29.460 -0.009 0.000 1.122 120 W HN 0.500 nan 8.180 nan 0.000 0.561 121 K N 1.460 121.224 120.400 -1.060 0.000 2.832 121 K HA 0.280 4.604 4.320 0.007 0.000 0.211 121 K C 1.116 177.421 176.600 -0.492 0.000 1.112 121 K CA 0.537 56.207 56.287 -1.029 0.000 1.108 121 K CB -0.040 31.485 32.500 -1.625 0.000 0.899 121 K HN -0.026 nan 8.250 nan 0.000 0.464 122 S N -0.586 114.939 115.700 -0.291 0.000 2.501 122 S HA 0.010 4.484 4.470 0.007 0.000 0.220 122 S C 0.412 174.941 174.600 -0.118 0.000 0.997 122 S CA -0.061 58.038 58.200 -0.169 0.000 0.919 122 S CB -0.089 63.051 63.200 -0.101 0.000 0.778 122 S HN 0.235 nan 8.310 nan 0.000 0.523 123 T N 2.629 117.112 114.554 -0.119 0.000 2.792 123 T HA 0.608 4.962 4.350 0.007 0.000 0.280 123 T C -0.613 174.042 174.700 -0.076 0.000 0.990 123 T CA -0.614 61.441 62.100 -0.075 0.000 0.960 123 T CB 1.527 70.359 68.868 -0.060 0.000 0.939 123 T HN 0.182 nan 8.240 nan 0.000 0.439 124 L N 2.734 123.940 121.223 -0.028 0.000 2.360 124 L HA 0.823 5.167 4.340 0.007 0.000 0.271 124 L C -0.216 176.584 176.870 -0.117 0.000 1.057 124 L CA -1.082 53.743 54.840 -0.026 0.000 0.803 124 L CB 1.652 43.774 42.059 0.105 0.000 1.207 124 L HN 0.337 nan 8.230 nan 0.000 0.445 125 V N 1.162 120.879 119.914 -0.328 0.000 2.789 125 V HA 0.981 5.106 4.120 0.007 0.000 0.311 125 V C -0.240 175.236 176.094 -1.030 0.000 1.073 125 V CA 0.144 62.081 62.300 -0.604 0.000 0.921 125 V CB 1.812 33.428 31.823 -0.346 0.000 1.009 125 V HN 0.876 nan 8.190 nan 0.000 0.426 126 G N 4.299 112.091 108.800 -1.680 0.000 2.634 126 G HA2 0.647 4.611 3.960 0.007 0.000 0.309 126 G HA3 0.647 4.611 3.960 0.007 0.000 0.309 126 G C -1.471 172.745 174.900 -1.139 0.000 1.299 126 G CA -0.276 43.923 45.100 -1.502 0.000 0.798 126 G HN 1.320 nan 8.290 nan 0.000 0.490 127 H N -0.480 118.271 119.070 -0.531 0.000 2.930 127 H HA 0.745 5.306 4.556 0.009 0.000 0.371 127 H C -2.008 173.473 175.328 0.254 0.000 1.169 127 H CA -0.841 55.143 56.048 -0.106 0.000 1.157 127 H CB 2.671 32.384 29.762 -0.082 0.000 1.789 127 H HN 0.368 nan 8.280 nan 0.000 0.547 128 D N 1.431 122.063 120.400 0.388 0.000 2.738 128 D HA 0.357 5.001 4.640 0.007 0.000 0.237 128 D C -0.705 175.655 176.300 0.099 0.000 1.123 128 D CA -0.269 53.844 54.000 0.189 0.000 0.856 128 D CB 2.758 43.678 40.800 0.201 0.000 1.552 128 D HN 0.519 nan 8.370 nan 0.000 0.480 129 T N 1.792 116.308 114.554 -0.063 0.000 2.786 129 T HA 0.476 4.830 4.350 0.007 0.000 0.283 129 T C -0.555 174.099 174.700 -0.076 0.000 0.992 129 T CA -0.418 61.711 62.100 0.047 0.000 0.954 129 T CB 0.235 69.168 68.868 0.110 0.000 0.934 129 T HN 0.055 nan 8.240 nan 0.000 0.440 130 F N 2.471 122.550 119.950 0.214 0.000 2.443 130 F HA 0.634 5.164 4.527 0.005 0.000 0.335 130 F C 1.175 177.249 175.800 0.456 0.000 1.104 130 F CA -0.671 57.505 58.000 0.294 0.000 1.013 130 F CB 1.801 40.914 39.000 0.188 0.000 1.136 130 F HN 0.505 nan 8.300 nan 0.000 0.470 131 T N -1.677 113.302 114.554 0.707 0.000 2.887 131 T HA 0.404 4.758 4.350 0.007 0.000 0.292 131 T C 0.385 175.369 174.700 0.473 0.000 1.087 131 T CA -1.048 61.417 62.100 0.609 0.000 1.009 131 T CB 2.024 71.099 68.868 0.345 0.000 1.203 131 T HN 0.559 nan 8.240 nan 0.000 0.518 132 K N -0.247 120.233 120.400 0.133 0.000 2.432 132 K HA 0.287 4.611 4.320 0.007 0.000 0.196 132 K C 0.084 176.772 176.600 0.146 0.000 1.038 132 K CA 0.313 56.520 56.287 -0.134 0.000 0.986 132 K CB 0.182 32.501 32.500 -0.302 0.000 0.782 132 K HN 0.334 nan 8.250 nan 0.000 0.485 133 V N 1.635 121.681 119.914 0.221 0.000 2.769 133 V HA 0.154 4.278 4.120 0.007 0.000 0.312 133 V C -0.324 175.824 176.094 0.089 0.000 1.061 133 V CA -1.198 61.193 62.300 0.153 0.000 0.931 133 V CB 2.043 33.898 31.823 0.053 0.000 1.010 133 V HN 0.053 nan 8.190 nan 0.000 0.433 134 K N 4.276 124.543 120.400 -0.222 0.000 2.485 134 K HA 0.210 4.534 4.320 0.007 0.000 0.277 134 K C -2.018 174.532 176.600 -0.084 0.000 0.990 134 K CA -0.656 55.446 56.287 -0.308 0.000 0.994 134 K CB 0.233 32.472 32.500 -0.435 0.000 0.906 134 K HN 0.523 nan 8.250 nan 0.000 0.488 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.106 63.100 0.010 0.000 0.800 135 P CB 0.000 31.724 31.700 0.040 0.000 0.726