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 1ckl_1_F DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.217 174.090 0.212 0.000 1.270 1 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 1 c CB 0.000 42.124 42.510 -0.642 0.000 2.134 2 E N 0.427 120.825 120.200 0.331 0.000 4.495 2 E HA 0.243 4.593 4.350 -0.000 0.000 0.377 2 E C -0.458 176.519 176.600 0.628 0.000 1.395 2 E CA -0.429 56.208 56.400 0.395 0.000 2.229 2 E CB 0.301 30.156 29.700 0.258 0.000 1.608 2 E HN 0.589 nan 8.360 nan 0.000 0.797 3 E N 2.293 122.735 120.200 0.403 0.000 2.344 3 E HA 0.090 4.439 4.350 -0.000 0.000 0.270 3 E C -2.157 174.519 176.600 0.127 0.000 1.021 3 E CA -1.239 55.352 56.400 0.319 0.000 0.887 3 E CB 0.217 30.011 29.700 0.156 0.000 0.997 3 E HN 0.142 nan 8.360 nan 0.000 0.429 4 P HA 0.062 nan 4.420 nan 0.000 0.270 4 P C -2.385 174.718 177.300 -0.327 0.000 1.223 4 P CA -1.041 61.565 63.100 -0.823 0.000 0.785 4 P CB -0.156 30.857 31.700 -1.145 0.000 0.923 5 P HA 0.044 nan 4.420 nan 0.000 0.271 5 P C -0.227 176.843 177.300 -0.383 0.000 1.233 5 P CA 0.423 63.324 63.100 -0.332 0.000 0.795 5 P CB -0.013 31.411 31.700 -0.461 0.000 0.936 6 T N -1.572 112.633 114.554 -0.580 0.000 2.856 6 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 6 T C -0.702 173.517 174.700 -0.803 0.000 1.008 6 T CA -0.528 61.320 62.100 -0.420 0.000 0.997 6 T CB 0.647 69.395 68.868 -0.200 0.000 0.992 6 T HN 0.070 nan 8.240 nan 0.000 0.454 7 F N 0.357 120.263 119.950 -0.072 0.000 2.631 7 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 7 F C 1.547 177.274 175.800 -0.122 0.000 1.067 7 F CA -1.396 56.524 58.000 -0.133 0.000 0.969 7 F CB 2.026 40.886 39.000 -0.234 0.000 1.332 7 F HN 0.813 nan 8.300 nan 0.000 0.490 8 E N 0.241 120.484 120.200 0.071 0.000 2.340 8 E HA 0.174 4.524 4.350 -0.000 0.000 0.194 8 E C 1.226 177.698 176.600 -0.214 0.000 0.996 8 E CA 0.963 57.345 56.400 -0.030 0.000 0.869 8 E CB 0.164 29.868 29.700 0.008 0.000 0.835 8 E HN 0.590 nan 8.360 nan 0.000 0.493 9 A N 0.523 123.173 122.820 -0.283 0.000 2.063 9 A HA 0.343 4.663 4.320 -0.000 0.000 0.211 9 A C 1.003 178.320 177.584 -0.445 0.000 1.177 9 A CA 0.007 51.626 52.037 -0.696 0.000 0.759 9 A CB 0.048 18.741 19.000 -0.512 0.000 0.857 9 A HN 0.211 nan 8.150 nan 0.000 0.468 10 M N 0.387 119.879 119.600 -0.180 0.000 2.404 10 M HA 0.392 4.871 4.480 -0.000 0.000 0.338 10 M C -1.008 175.385 176.300 0.155 0.000 1.150 10 M CA 0.006 55.280 55.300 -0.044 0.000 1.016 10 M CB 2.096 34.574 32.600 -0.203 0.000 1.672 10 M HN 0.175 nan 8.290 nan 0.000 0.448 11 E N 2.003 122.318 120.200 0.192 0.000 2.210 11 E HA 0.382 4.731 4.350 -0.000 0.000 0.266 11 E C -1.402 175.291 176.600 0.155 0.000 0.883 11 E CA -0.958 55.540 56.400 0.163 0.000 0.761 11 E CB 2.475 32.206 29.700 0.053 0.000 1.156 11 E HN 0.473 nan 8.360 nan 0.000 0.412 12 L N 3.580 124.780 121.223 -0.039 0.000 2.483 12 L HA 0.187 4.526 4.340 -0.000 0.000 0.275 12 L C -0.759 175.973 176.870 -0.230 0.000 1.220 12 L CA 0.532 55.084 54.840 -0.480 0.000 0.833 12 L CB 0.362 42.111 42.059 -0.517 0.000 1.102 12 L HN 0.486 nan 8.230 nan 0.000 0.490 13 I N 4.194 124.619 120.570 -0.241 0.000 2.385 13 I HA 0.584 4.753 4.170 -0.000 0.000 0.294 13 I C 0.801 176.853 176.117 -0.108 0.000 0.988 13 I CA -0.002 61.225 61.300 -0.120 0.000 1.265 13 I CB 0.877 38.825 38.000 -0.088 0.000 1.388 13 I HN 0.921 nan 8.210 nan 0.000 0.480 14 G N 5.033 113.796 108.800 -0.062 0.000 2.787 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 14 G C -0.769 174.110 174.900 -0.035 0.000 1.437 14 G CA -0.880 44.198 45.100 -0.037 0.000 0.872 14 G HN 0.633 nan 8.290 nan 0.000 0.566 15 K N 1.234 121.627 120.400 -0.012 0.000 2.218 15 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 15 K C -2.158 174.454 176.600 0.020 0.000 1.022 15 K CA -1.258 55.026 56.287 -0.005 0.000 0.946 15 K CB 0.708 33.206 32.500 -0.003 0.000 1.000 15 K HN 0.317 nan 8.250 nan 0.000 0.468 16 P HA -0.023 nan 4.420 nan 0.000 0.264 16 P C -0.771 176.557 177.300 0.047 0.000 1.183 16 P CA 0.321 63.470 63.100 0.082 0.000 0.763 16 P CB 0.474 32.204 31.700 0.050 0.000 0.807 17 K N 4.476 124.878 120.400 0.002 0.000 2.139 17 K HA 0.289 4.609 4.320 -0.000 0.000 0.243 17 K C -1.557 174.943 176.600 -0.167 0.000 0.983 17 K CA -1.627 54.517 56.287 -0.238 0.000 0.890 17 K CB 0.904 32.993 32.500 -0.685 0.000 1.090 17 K HN 0.289 nan 8.250 nan 0.000 0.445 18 P HA -0.108 nan 4.420 nan 0.000 0.220 18 P C -0.469 176.873 177.300 0.070 0.000 1.154 18 P CA 1.160 64.266 63.100 0.010 0.000 0.830 18 P CB 0.345 32.056 31.700 0.018 0.000 0.803 19 Y N -0.473 119.725 120.300 -0.170 0.000 2.442 19 Y HA 0.557 5.107 4.550 -0.000 0.000 0.344 19 Y C -1.496 174.257 175.900 -0.245 0.000 0.976 19 Y CA -1.524 56.512 58.100 -0.106 0.000 1.040 19 Y CB 1.297 39.711 38.460 -0.077 0.000 1.228 19 Y HN -0.276 nan 8.280 nan 0.000 0.451 20 Y N 3.617 123.498 120.300 -0.700 0.000 2.391 20 Y HA 0.366 4.916 4.550 -0.000 0.000 0.341 20 Y C -0.004 175.402 175.900 -0.823 0.000 0.965 20 Y CA -1.090 56.714 58.100 -0.493 0.000 1.067 20 Y CB 1.470 39.901 38.460 -0.048 0.000 1.199 20 Y HN 0.540 nan 8.280 nan 0.000 0.450 21 E N 2.410 122.418 120.200 -0.320 0.000 2.408 21 E HA 0.135 4.484 4.350 -0.000 0.000 0.259 21 E C -0.075 176.441 176.600 -0.139 0.000 1.110 21 E CA -0.029 56.292 56.400 -0.131 0.000 0.929 21 E CB 0.860 30.570 29.700 0.017 0.000 0.971 21 E HN 0.567 nan 8.360 nan 0.000 0.438 22 I N 0.845 121.325 120.570 -0.149 0.000 2.556 22 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 22 I C 1.411 177.445 176.117 -0.138 0.000 1.114 22 I CA 1.068 62.208 61.300 -0.266 0.000 1.418 22 I CB 0.290 38.096 38.000 -0.322 0.000 1.394 22 I HN 0.764 nan 8.210 nan 0.000 0.552 23 G N 4.331 113.050 108.800 -0.134 0.000 2.175 23 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.244 23 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.244 23 G C 0.168 175.062 174.900 -0.009 0.000 0.982 23 G CA -0.488 44.578 45.100 -0.056 0.000 0.641 23 G HN 0.629 nan 8.290 nan 0.000 0.527 24 E N 0.446 120.639 120.200 -0.012 0.000 2.338 24 E HA 0.389 4.739 4.350 -0.000 0.000 0.272 24 E C 0.350 177.041 176.600 0.153 0.000 1.029 24 E CA -0.431 56.019 56.400 0.084 0.000 0.872 24 E CB 0.879 30.675 29.700 0.161 0.000 1.015 24 E HN 0.339 nan 8.360 nan 0.000 0.417 25 R N 2.619 123.213 120.500 0.158 0.000 2.437 25 R HA 0.332 4.672 4.340 -0.000 0.000 0.310 25 R C -0.905 175.459 176.300 0.106 0.000 0.955 25 R CA -0.568 55.640 56.100 0.180 0.000 0.851 25 R CB 1.163 31.533 30.300 0.118 0.000 1.161 25 R HN 0.358 nan 8.270 nan 0.000 0.446 26 V N 0.365 120.311 119.914 0.053 0.000 2.581 26 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 26 V C -0.883 175.178 176.094 -0.055 0.000 1.041 26 V CA -0.797 61.413 62.300 -0.151 0.000 0.907 26 V CB 1.910 33.410 31.823 -0.538 0.000 0.994 26 V HN 0.702 nan 8.190 nan 0.000 0.442 27 D N 2.426 122.760 120.400 -0.109 0.000 2.481 27 D HA 0.684 5.324 4.640 -0.000 0.000 0.244 27 D C -1.128 175.113 176.300 -0.099 0.000 1.057 27 D CA 0.008 54.009 54.000 0.001 0.000 0.848 27 D CB 1.844 42.637 40.800 -0.012 0.000 1.388 27 D HN 0.649 nan 8.370 nan 0.000 0.475 28 Y N 0.296 120.562 120.300 -0.057 0.000 2.631 28 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 28 Y C 0.407 176.266 175.900 -0.069 0.000 1.118 28 Y CA -0.867 57.194 58.100 -0.064 0.000 1.206 28 Y CB 1.410 39.826 38.460 -0.074 0.000 1.337 28 Y HN 0.211 nan 8.280 nan 0.000 0.515 29 K N -0.877 119.603 120.400 0.135 0.000 2.480 29 K HA 0.733 5.053 4.320 -0.000 0.000 0.258 29 K C -1.810 174.812 176.600 0.037 0.000 0.990 29 K CA -0.795 55.521 56.287 0.048 0.000 0.857 29 K CB 1.452 33.965 32.500 0.021 0.000 1.384 29 K HN 0.522 nan 8.250 nan 0.000 0.446 30 c N 2.253 120.874 118.600 0.035 0.000 2.464 30 c HA 0.233 4.803 4.570 -0.000 0.000 0.370 30 c C 0.100 174.201 174.090 0.019 0.000 1.267 30 c CA -0.426 55.922 56.329 0.032 0.000 1.781 30 c CB -0.776 41.806 42.510 0.121 0.000 2.431 30 c HN 0.675 nan 8.230 nan 0.000 0.556 31 K N 3.296 123.663 120.400 -0.054 0.000 2.511 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.280 31 K C 1.413 178.104 176.600 0.152 0.000 1.008 31 K CA 0.345 56.632 56.287 0.000 0.000 1.050 31 K CB 0.457 32.873 32.500 -0.139 0.000 0.889 31 K HN 0.667 nan 8.250 nan 0.000 0.484 32 K N 1.959 122.413 120.400 0.089 0.000 2.209 32 K HA -0.292 4.028 4.320 -0.000 0.000 0.220 32 K C 1.339 177.920 176.600 -0.032 0.000 1.002 32 K CA 2.236 58.548 56.287 0.042 0.000 0.947 32 K CB -0.328 32.195 32.500 0.039 0.000 0.891 32 K HN 0.888 nan 8.250 nan 0.000 0.476 33 G N -0.967 107.848 108.800 0.025 0.000 3.440 33 G HA2 0.125 4.085 3.960 -0.000 0.000 0.263 33 G HA3 0.125 4.085 3.960 -0.000 0.000 0.263 33 G C -0.636 173.962 174.900 -0.504 0.000 1.236 33 G CA -0.188 44.784 45.100 -0.213 0.000 0.927 33 G HN 0.153 nan 8.290 nan 0.000 0.530 34 Y N -0.712 119.335 120.300 -0.421 0.000 2.524 34 Y HA 0.711 5.261 4.550 -0.000 0.000 0.344 34 Y C -0.491 175.122 175.900 -0.478 0.000 1.012 34 Y CA -1.444 56.474 58.100 -0.303 0.000 1.068 34 Y CB 1.880 40.306 38.460 -0.057 0.000 1.249 34 Y HN 0.002 nan 8.280 nan 0.000 0.468 35 F N 0.122 120.248 119.950 0.294 0.000 2.588 35 F HA 0.390 4.917 4.527 -0.000 0.000 0.314 35 F C -1.037 174.937 175.800 0.290 0.000 1.069 35 F CA -1.723 56.423 58.000 0.244 0.000 0.931 35 F CB 0.847 39.948 39.000 0.167 0.000 1.260 35 F HN 0.324 nan 8.300 nan 0.000 0.465 36 Y N 3.414 123.917 120.300 0.339 0.000 2.327 36 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 36 Y C -1.155 174.893 175.900 0.246 0.000 1.035 36 Y CA -0.987 57.254 58.100 0.235 0.000 1.165 36 Y CB 0.454 38.995 38.460 0.135 0.000 1.181 36 Y HN 0.353 nan 8.280 nan 0.000 0.494 37 I N 9.274 129.518 120.570 -0.544 0.000 2.418 37 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 37 I C -2.280 173.385 176.117 -0.753 0.000 1.008 37 I CA -3.057 57.997 61.300 -0.409 0.000 1.104 37 I CB 1.509 39.582 38.000 0.122 0.000 1.264 37 I HN 0.548 nan 8.210 nan 0.000 0.438 38 P HA 0.131 nan 4.420 nan 0.000 0.269 38 P C -2.097 175.135 177.300 -0.114 0.000 1.211 38 P CA -0.451 62.511 63.100 -0.230 0.000 0.781 38 P CB 0.267 31.953 31.700 -0.024 0.000 0.877 39 P HA 0.166 nan 4.420 nan 0.000 0.268 39 P C 0.630 178.006 177.300 0.127 0.000 1.248 39 P CA 0.094 63.237 63.100 0.073 0.000 0.851 39 P CB 0.540 32.266 31.700 0.044 0.000 1.238 40 L N 0.747 122.009 121.223 0.064 0.000 2.581 40 L HA 0.069 4.409 4.340 -0.000 0.000 0.299 40 L C 0.911 177.863 176.870 0.136 0.000 1.261 40 L CA -0.059 54.815 54.840 0.056 0.000 0.866 40 L CB -0.182 41.863 42.059 -0.023 0.000 1.113 40 L HN 0.047 nan 8.230 nan 0.000 0.514 41 A N 1.485 124.321 122.820 0.027 0.000 2.312 41 A HA 0.638 4.958 4.320 -0.000 0.000 0.328 41 A C 0.172 177.695 177.584 -0.102 0.000 1.158 41 A CA -0.318 51.721 52.037 0.004 0.000 0.821 41 A CB 0.954 19.939 19.000 -0.024 0.000 1.170 41 A HN 0.740 nan 8.150 nan 0.000 0.490 42 T N 0.335 114.863 114.554 -0.044 0.000 3.466 42 T HA 0.577 4.926 4.350 -0.000 0.000 0.297 42 T C -0.471 174.296 174.700 0.112 0.000 1.640 42 T CA -0.282 61.769 62.100 -0.082 0.000 1.631 42 T CB -0.809 68.015 68.868 -0.072 0.000 0.928 42 T HN 1.106 nan 8.240 nan 0.000 0.688 43 H N -1.363 117.722 119.070 0.023 0.000 3.060 43 H HA 0.657 5.213 4.556 -0.000 0.000 0.330 43 H C -2.221 173.157 175.328 0.083 0.000 1.305 43 H CA -0.668 55.431 56.048 0.086 0.000 1.209 43 H CB 1.639 31.419 29.762 0.030 0.000 1.913 43 H HN 0.261 nan 8.280 nan 0.000 0.534 44 T N 2.189 116.844 114.554 0.170 0.000 2.894 44 T HA 0.538 4.888 4.350 -0.000 0.000 0.309 44 T C -0.984 173.942 174.700 0.377 0.000 1.208 44 T CA -0.710 61.488 62.100 0.164 0.000 1.016 44 T CB 1.178 70.141 68.868 0.157 0.000 1.192 44 T HN 0.494 nan 8.240 nan 0.000 0.491 45 I N 1.719 122.502 120.570 0.356 0.000 2.603 45 I HA 0.410 4.580 4.170 -0.000 0.000 0.300 45 I C 0.382 176.570 176.117 0.118 0.000 1.017 45 I CA -0.869 60.594 61.300 0.272 0.000 1.098 45 I CB 1.523 39.610 38.000 0.144 0.000 1.279 45 I HN 0.688 nan 8.210 nan 0.000 0.437 46 c N 6.087 124.568 118.600 -0.198 0.000 2.322 46 c HA 0.233 4.802 4.570 -0.000 0.000 0.343 46 c C 0.472 174.342 174.090 -0.367 0.000 1.190 46 c CA -0.417 55.533 56.329 -0.632 0.000 1.704 46 c CB -1.336 40.711 42.510 -0.772 0.000 2.293 46 c HN 0.864 nan 8.230 nan 0.000 0.523 47 D N 4.999 125.209 120.400 -0.317 0.000 2.377 47 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 47 D C 1.350 177.494 176.300 -0.260 0.000 1.196 47 D CA -0.622 53.250 54.000 -0.213 0.000 0.962 47 D CB 0.560 41.290 40.800 -0.117 0.000 1.127 47 D HN 0.707 nan 8.370 nan 0.000 0.471 48 R N 0.564 120.956 120.500 -0.179 0.000 2.341 48 R HA -0.152 4.188 4.340 -0.000 0.000 0.213 48 R C 0.565 176.785 176.300 -0.133 0.000 1.082 48 R CA 0.818 56.816 56.100 -0.170 0.000 1.017 48 R CB -0.704 29.539 30.300 -0.095 0.000 0.860 48 R HN 0.358 nan 8.270 nan 0.000 0.473 49 N N 0.214 118.852 118.700 -0.104 0.000 2.236 49 N HA -0.082 4.658 4.740 -0.000 0.000 0.196 49 N C -0.486 175.048 175.510 0.039 0.000 1.114 49 N CA -0.017 53.018 53.050 -0.024 0.000 0.859 49 N CB 0.049 38.525 38.487 -0.018 0.000 0.982 49 N HN 0.268 nan 8.380 nan 0.000 0.493 50 H N -0.664 118.343 119.070 -0.106 0.000 2.931 50 H HA -0.135 4.421 4.556 -0.000 0.000 0.290 50 H C -0.594 174.609 175.328 -0.208 0.000 1.264 50 H CA 1.295 57.250 56.048 -0.155 0.000 1.140 50 H CB -1.887 27.839 29.762 -0.060 0.000 1.343 50 H HN 0.484 nan 8.280 nan 0.000 0.403 51 T N -3.556 110.910 114.554 -0.147 0.000 2.930 51 T HA 0.550 4.899 4.350 -0.000 0.000 0.290 51 T C 0.262 174.801 174.700 -0.269 0.000 1.052 51 T CA -0.918 61.102 62.100 -0.133 0.000 1.017 51 T CB 2.157 71.023 68.868 -0.003 0.000 1.137 51 T HN 0.233 nan 8.240 nan 0.000 0.511 52 W N 0.557 121.871 121.300 0.023 0.000 2.375 52 W HA 0.600 5.259 4.660 -0.000 0.000 0.336 52 W C 0.062 176.583 176.519 0.003 0.000 1.160 52 W CA -1.167 56.181 57.345 0.006 0.000 1.266 52 W CB 0.742 30.211 29.460 0.014 0.000 1.195 52 W HN 0.539 nan 8.180 nan 0.000 0.599 53 L N 4.207 125.574 121.223 0.239 0.000 2.439 53 L HA 0.201 4.541 4.340 -0.000 0.000 0.269 53 L C -1.750 175.191 176.870 0.118 0.000 1.179 53 L CA -1.775 53.137 54.840 0.120 0.000 0.828 53 L CB -0.088 42.015 42.059 0.072 0.000 1.106 53 L HN 0.052 nan 8.230 nan 0.000 0.467 54 P HA 0.112 nan 4.420 nan 0.000 0.267 54 P C -0.865 176.431 177.300 -0.006 0.000 1.200 54 P CA 0.050 63.179 63.100 0.048 0.000 0.772 54 P CB 0.974 32.688 31.700 0.023 0.000 0.855 55 V N 0.987 120.884 119.914 -0.027 0.000 3.225 55 V HA 0.679 4.798 4.120 -0.000 0.000 0.293 55 V C -1.406 174.528 176.094 -0.268 0.000 1.405 55 V CA -0.274 61.926 62.300 -0.167 0.000 1.038 55 V CB 2.372 34.062 31.823 -0.222 0.000 1.123 55 V HN 0.787 nan 8.190 nan 0.000 0.447 56 S N 1.244 116.679 115.700 -0.441 0.000 2.588 56 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 56 S C -0.001 174.161 174.600 -0.729 0.000 1.130 56 S CA 0.030 57.896 58.200 -0.556 0.000 0.855 56 S CB 1.707 64.753 63.200 -0.257 0.000 1.116 56 S HN 1.118 nan 8.310 nan 0.000 0.472 57 D N -0.190 119.760 120.400 -0.749 0.000 2.355 57 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 57 D C 0.621 176.728 176.300 -0.322 0.000 1.004 57 D CA 0.339 54.006 54.000 -0.555 0.000 0.880 57 D CB -0.349 40.218 40.800 -0.388 0.000 0.911 57 D HN 0.523 nan 8.370 nan 0.000 0.528 58 D N 0.909 121.136 120.400 -0.287 0.000 2.203 58 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 58 D C 2.051 178.146 176.300 -0.342 0.000 0.997 58 D CA 1.720 55.558 54.000 -0.270 0.000 0.863 58 D CB -0.208 40.461 40.800 -0.218 0.000 0.928 58 D HN 0.440 nan 8.370 nan 0.000 0.458 59 A N -0.473 122.200 122.820 -0.245 0.000 2.121 59 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 59 A C 0.893 178.377 177.584 -0.166 0.000 1.154 59 A CA 0.424 52.353 52.037 -0.180 0.000 0.679 59 A CB -0.168 18.886 19.000 0.089 0.000 0.795 59 A HN 0.304 nan 8.150 nan 0.000 0.458 60 c N 0.036 118.544 118.600 -0.153 0.000 2.265 60 c HA 0.571 5.141 4.570 -0.000 0.000 0.332 60 c C -0.531 173.563 174.090 0.007 0.000 1.248 60 c CA -0.842 55.496 56.329 0.016 0.000 1.727 60 c CB -1.435 41.082 42.510 0.011 0.000 2.348 60 c HN 0.474 nan 8.230 nan 0.000 0.519 61 Y N 3.277 123.742 120.300 0.274 0.000 2.323 61 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 61 Y C 1.029 177.141 175.900 0.353 0.000 1.092 61 Y CA -0.256 58.003 58.100 0.264 0.000 1.150 61 Y CB 0.812 39.384 38.460 0.188 0.000 1.200 61 Y HN 0.621 nan 8.280 nan 0.000 0.472 62 R N 0.942 121.600 120.500 0.264 0.000 2.674 62 R HA 0.487 4.826 4.340 -0.000 0.000 0.266 62 R C -0.474 175.937 176.300 0.185 0.000 1.016 62 R CA -1.087 54.952 56.100 -0.103 0.000 1.062 62 R CB 0.797 30.697 30.300 -0.667 0.000 1.142 62 R HN 0.522 nan 8.270 nan 0.000 0.517 63 E N 0.893 121.288 120.200 0.326 0.000 2.537 63 E HA -0.067 4.283 4.350 -0.000 0.000 0.269 63 E C -0.790 175.945 176.600 0.226 0.000 1.038 63 E CA 1.034 57.648 56.400 0.357 0.000 0.977 63 E CB 0.557 30.494 29.700 0.395 0.000 0.973 63 E HN 0.683 nan 8.360 nan 0.000 0.456 64 T N 0.287 114.911 114.554 0.117 0.000 2.916 64 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 64 T C -0.365 174.364 174.700 0.048 0.000 1.064 64 T CA -0.989 61.163 62.100 0.087 0.000 1.011 64 T CB 0.960 69.862 68.868 0.057 0.000 1.152 64 T HN 0.458 nan 8.240 nan 0.000 0.510 65 c N 2.319 120.923 118.600 0.007 0.000 2.398 65 c HA 0.611 5.180 4.570 -0.000 0.000 0.364 65 c C -1.999 172.304 174.090 0.354 0.000 1.219 65 c CA -1.002 55.275 56.329 -0.088 0.000 2.312 65 c CB 0.293 42.180 42.510 -1.037 0.000 2.428 65 c HN 0.726 nan 8.230 nan 0.000 0.564 66 P HA -0.008 nan 4.420 nan 0.000 0.269 66 P C -0.639 177.054 177.300 0.655 0.000 1.217 66 P CA -0.061 63.289 63.100 0.418 0.000 0.783 66 P CB 0.208 32.098 31.700 0.317 0.000 0.898 67 Y N 2.452 122.903 120.300 0.251 0.000 2.683 67 Y HA 0.154 4.703 4.550 -0.000 0.000 0.340 67 Y C 0.020 176.093 175.900 0.289 0.000 1.245 67 Y CA 0.107 58.328 58.100 0.202 0.000 1.485 67 Y CB -0.056 38.377 38.460 -0.045 0.000 1.328 67 Y HN 0.169 nan 8.280 nan 0.000 0.603 68 I N 7.652 127.955 120.570 -0.445 0.000 2.466 68 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 68 I C -0.606 175.044 176.117 -0.780 0.000 1.033 68 I CA -0.921 60.089 61.300 -0.483 0.000 1.123 68 I CB 0.940 38.746 38.000 -0.323 0.000 1.237 68 I HN 0.559 nan 8.210 nan 0.000 0.460 69 R N 5.009 125.097 120.500 -0.686 0.000 2.484 69 R HA 0.116 4.456 4.340 -0.000 0.000 0.293 69 R C -0.730 175.469 176.300 -0.168 0.000 1.023 69 R CA -0.508 55.358 56.100 -0.390 0.000 1.037 69 R CB 0.247 30.459 30.300 -0.147 0.000 0.951 69 R HN 0.447 nan 8.270 nan 0.000 0.418 70 D N 6.693 127.044 120.400 -0.082 0.000 2.536 70 D HA -0.015 4.625 4.640 -0.000 0.000 0.260 70 D C -1.643 174.639 176.300 -0.030 0.000 1.270 70 D CA -0.290 53.692 54.000 -0.030 0.000 0.934 70 D CB 0.272 41.066 40.800 -0.011 0.000 1.129 70 D HN 0.500 nan 8.370 nan 0.000 0.533 71 P HA -0.029 nan 4.420 nan 0.000 0.268 71 P C 0.586 177.845 177.300 -0.068 0.000 1.208 71 P CA -0.394 62.679 63.100 -0.044 0.000 0.777 71 P CB 0.905 32.575 31.700 -0.050 0.000 0.875 72 L N 2.605 123.779 121.223 -0.081 0.000 2.720 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.289 72 L C 1.305 178.055 176.870 -0.201 0.000 1.232 72 L CA 0.688 55.459 54.840 -0.115 0.000 0.915 72 L CB -0.981 41.021 42.059 -0.095 0.000 1.184 72 L HN 0.601 nan 8.230 nan 0.000 0.491 73 N N 1.956 120.513 118.700 -0.240 0.000 2.741 73 N HA -0.145 4.594 4.740 -0.000 0.000 0.250 73 N C 0.089 175.417 175.510 -0.304 0.000 1.115 73 N CA 1.103 53.920 53.050 -0.389 0.000 0.724 73 N CB -0.679 37.284 38.487 -0.873 0.000 1.090 73 N HN 0.941 nan 8.380 nan 0.000 0.558 74 G N 0.018 108.725 108.800 -0.156 0.000 2.659 74 G HA2 0.333 4.293 3.960 -0.000 0.000 0.291 74 G HA3 0.333 4.293 3.960 -0.000 0.000 0.291 74 G C -0.815 174.073 174.900 -0.021 0.000 1.379 74 G CA -0.521 44.535 45.100 -0.074 0.000 1.254 74 G HN -0.031 nan 8.290 nan 0.000 0.590 75 Q N 0.464 120.257 119.800 -0.013 0.000 2.304 75 Q HA 0.504 4.844 4.340 -0.000 0.000 0.260 75 Q C 0.217 176.204 176.000 -0.022 0.000 0.965 75 Q CA -0.014 55.780 55.803 -0.014 0.000 0.898 75 Q CB 1.852 30.578 28.738 -0.020 0.000 1.196 75 Q HN 0.764 nan 8.270 nan 0.000 0.402 76 A N 2.966 125.747 122.820 -0.065 0.000 2.260 76 A HA 0.518 4.838 4.320 -0.000 0.000 0.314 76 A C -0.728 176.705 177.584 -0.252 0.000 1.257 76 A CA -0.589 51.299 52.037 -0.248 0.000 0.871 76 A CB 0.919 19.799 19.000 -0.201 0.000 1.166 76 A HN 0.454 nan 8.150 nan 0.000 0.522 77 V N 4.405 124.113 119.914 -0.342 0.000 2.577 77 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 77 V C -2.775 173.199 176.094 -0.199 0.000 1.042 77 V CA -2.203 59.982 62.300 -0.193 0.000 0.872 77 V CB 2.453 34.204 31.823 -0.119 0.000 0.998 77 V HN 0.721 nan 8.190 nan 0.000 0.423 78 P HA 0.348 nan 4.420 nan 0.000 0.274 78 P C 0.061 177.330 177.300 -0.052 0.000 1.470 78 P CA 0.089 63.137 63.100 -0.086 0.000 1.001 78 P CB 1.030 32.702 31.700 -0.046 0.000 1.332 79 A N 4.376 127.155 122.820 -0.068 0.000 2.475 79 A HA 0.039 4.359 4.320 -0.000 0.000 0.239 79 A C 1.004 178.580 177.584 -0.014 0.000 1.087 79 A CA 0.518 52.495 52.037 -0.100 0.000 0.779 79 A CB -1.028 17.857 19.000 -0.192 0.000 1.036 79 A HN 0.680 nan 8.150 nan 0.000 0.506 80 N N -1.152 117.533 118.700 -0.025 0.000 2.828 80 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 80 N C 0.772 176.188 175.510 -0.157 0.000 1.044 80 N CA 1.289 54.298 53.050 -0.069 0.000 0.851 80 N CB -1.804 36.676 38.487 -0.011 0.000 1.136 80 N HN 1.996 nan 8.380 nan 0.000 0.572 81 G N 0.040 108.793 108.800 -0.078 0.000 2.473 81 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.307 81 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.307 81 G C 0.070 174.954 174.900 -0.026 0.000 0.937 81 G CA 1.603 46.678 45.100 -0.042 0.000 0.947 81 G HN 0.789 nan 8.290 nan 0.000 0.513 82 T N -2.418 112.116 114.554 -0.034 0.000 2.853 82 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 82 T C -0.366 174.432 174.700 0.164 0.000 1.307 82 T CA -0.611 61.510 62.100 0.035 0.000 1.019 82 T CB 1.057 69.804 68.868 -0.201 0.000 1.264 82 T HN 0.152 nan 8.240 nan 0.000 0.497 83 Y N 1.359 121.706 120.300 0.078 0.000 2.658 83 Y HA 0.417 4.967 4.550 -0.000 0.000 0.276 83 Y C 1.022 176.943 175.900 0.037 0.000 1.167 83 Y CA -0.534 57.640 58.100 0.123 0.000 1.230 83 Y CB 0.398 38.951 38.460 0.155 0.000 1.144 83 Y HN 0.538 nan 8.280 nan 0.000 0.529 84 E N 0.434 120.753 120.200 0.197 0.000 2.349 84 E HA 0.198 4.548 4.350 -0.000 0.000 0.262 84 E C -0.435 176.271 176.600 0.177 0.000 1.088 84 E CA -0.903 55.592 56.400 0.159 0.000 0.899 84 E CB 0.781 30.573 29.700 0.153 0.000 1.044 84 E HN 0.173 nan 8.360 nan 0.000 0.420 85 F N -0.102 119.876 119.950 0.047 0.000 2.471 85 F HA 0.452 4.979 4.527 -0.000 0.000 0.353 85 F C 1.143 176.854 175.800 -0.148 0.000 1.113 85 F CA 0.049 58.000 58.000 -0.081 0.000 1.262 85 F CB 0.443 39.382 39.000 -0.103 0.000 1.146 85 F HN 0.560 nan 8.300 nan 0.000 0.578 86 G N 1.577 110.373 108.800 -0.007 0.000 2.211 86 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.201 86 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.201 86 G C -0.542 173.910 174.900 -0.747 0.000 0.997 86 G CA -0.081 44.794 45.100 -0.374 0.000 0.652 86 G HN 0.832 nan 8.290 nan 0.000 0.500 87 Y N 0.507 120.859 120.300 0.087 0.000 2.686 87 Y HA 0.770 5.320 4.550 -0.000 0.000 0.330 87 Y C 0.396 176.374 175.900 0.130 0.000 1.082 87 Y CA -0.608 57.549 58.100 0.096 0.000 1.158 87 Y CB 1.096 39.582 38.460 0.043 0.000 1.333 87 Y HN 0.370 nan 8.280 nan 0.000 0.519 88 Q N 0.463 120.451 119.800 0.314 0.000 2.495 88 Q HA 0.691 5.031 4.340 -0.000 0.000 0.287 88 Q C -1.722 174.405 176.000 0.212 0.000 1.078 88 Q CA -1.284 54.659 55.803 0.233 0.000 0.793 88 Q CB 2.956 31.650 28.738 -0.073 0.000 1.459 88 Q HN 0.688 nan 8.270 nan 0.000 0.422 89 M N 1.594 121.238 119.600 0.073 0.000 2.336 89 M HA 0.404 4.884 4.480 -0.000 0.000 0.342 89 M C -1.490 174.580 176.300 -0.383 0.000 1.128 89 M CA -0.119 54.995 55.300 -0.310 0.000 1.016 89 M CB 1.398 33.458 32.600 -0.900 0.000 1.665 89 M HN 0.707 nan 8.290 nan 0.000 0.445 90 H N 3.015 121.746 119.070 -0.565 0.000 2.676 90 H HA 0.642 5.198 4.556 -0.000 0.000 0.352 90 H C -1.477 173.422 175.328 -0.715 0.000 1.193 90 H CA -0.456 55.354 56.048 -0.397 0.000 1.243 90 H CB 1.512 31.163 29.762 -0.185 0.000 1.751 90 H HN 0.607 nan 8.280 nan 0.000 0.567 91 F N 0.941 120.887 119.950 -0.007 0.000 2.581 91 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 91 F C -0.430 175.365 175.800 -0.009 0.000 1.113 91 F CA -0.638 57.336 58.000 -0.044 0.000 0.935 91 F CB 1.690 40.633 39.000 -0.095 0.000 1.232 91 F HN 0.161 nan 8.300 nan 0.000 0.445 92 I N 2.139 122.795 120.570 0.144 0.000 2.499 92 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 92 I C -0.887 175.270 176.117 0.066 0.000 1.048 92 I CA -0.615 60.740 61.300 0.091 0.000 1.062 92 I CB 1.819 39.850 38.000 0.053 0.000 1.238 92 I HN 0.515 nan 8.210 nan 0.000 0.426 93 c N 4.143 122.778 118.600 0.058 0.000 2.539 93 c HA 0.263 4.833 4.570 -0.000 0.000 0.392 93 c C 0.759 174.870 174.090 0.034 0.000 1.269 93 c CA -0.424 55.928 56.329 0.039 0.000 2.250 93 c CB 0.052 42.604 42.510 0.071 0.000 2.584 93 c HN 0.635 nan 8.230 nan 0.000 0.589 94 N N 1.514 120.217 118.700 0.004 0.000 2.479 94 N HA 0.109 4.849 4.740 -0.000 0.000 0.257 94 N C -0.051 175.558 175.510 0.165 0.000 1.232 94 N CA 0.112 53.179 53.050 0.029 0.000 0.920 94 N CB 0.283 38.718 38.487 -0.087 0.000 1.105 94 N HN 0.678 nan 8.380 nan 0.000 0.444 95 E N 0.384 120.639 120.200 0.091 0.000 2.694 95 E HA 0.111 4.461 4.350 -0.000 0.000 0.250 95 E C 0.614 177.256 176.600 0.071 0.000 0.963 95 E CA 0.904 57.334 56.400 0.050 0.000 0.949 95 E CB -0.258 29.455 29.700 0.023 0.000 0.911 95 E HN 0.776 nan 8.360 nan 0.000 0.500 96 G N 3.396 112.125 108.800 -0.119 0.000 2.154 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.186 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.186 96 G C -0.934 173.405 174.900 -0.935 0.000 1.000 96 G CA -0.235 44.632 45.100 -0.389 0.000 0.664 96 G HN 0.461 nan 8.290 nan 0.000 0.513 97 Y N -0.684 119.365 120.300 -0.418 0.000 2.477 97 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 97 Y C -0.356 175.166 175.900 -0.630 0.000 0.981 97 Y CA -1.470 56.362 58.100 -0.447 0.000 1.033 97 Y CB 1.504 39.847 38.460 -0.194 0.000 1.245 97 Y HN 0.116 nan 8.280 nan 0.000 0.455 98 Y N 2.356 122.706 120.300 0.082 0.000 2.352 98 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 98 Y C -0.262 175.670 175.900 0.053 0.000 0.992 98 Y CA -1.135 56.992 58.100 0.045 0.000 1.100 98 Y CB 1.257 39.718 38.460 0.003 0.000 1.192 98 Y HN 0.469 nan 8.280 nan 0.000 0.458 99 L N 4.683 125.999 121.223 0.156 0.000 2.319 99 L HA 0.327 4.667 4.340 -0.000 0.000 0.280 99 L C -0.975 175.919 176.870 0.040 0.000 1.099 99 L CA -0.338 54.542 54.840 0.067 0.000 0.828 99 L CB 0.341 42.428 42.059 0.048 0.000 1.150 99 L HN 0.573 nan 8.230 nan 0.000 0.442 100 I N 5.081 125.645 120.570 -0.009 0.000 2.621 100 I HA 0.620 4.790 4.170 -0.000 0.000 0.276 100 I C 0.415 176.480 176.117 -0.087 0.000 1.118 100 I CA 0.007 61.290 61.300 -0.029 0.000 1.159 100 I CB 0.992 38.987 38.000 -0.009 0.000 1.357 100 I HN 0.676 nan 8.210 nan 0.000 0.513 101 G N 3.201 111.940 108.800 -0.102 0.000 2.399 101 G HA2 0.272 4.232 3.960 -0.000 0.000 0.256 101 G HA3 0.272 4.232 3.960 -0.000 0.000 0.256 101 G C -1.451 173.373 174.900 -0.126 0.000 1.236 101 G CA -0.722 44.292 45.100 -0.144 0.000 0.914 101 G HN 0.179 nan 8.290 nan 0.000 0.482 102 E N -0.081 120.024 120.200 -0.158 0.000 2.277 102 E HA 0.466 4.816 4.350 -0.000 0.000 0.274 102 E C 1.010 177.546 176.600 -0.106 0.000 1.022 102 E CA -0.366 55.980 56.400 -0.089 0.000 0.853 102 E CB 1.934 31.611 29.700 -0.038 0.000 1.086 102 E HN 0.521 nan 8.360 nan 0.000 0.397 103 E N 2.014 122.193 120.200 -0.034 0.000 2.107 103 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 103 E C -0.008 176.617 176.600 0.041 0.000 0.982 103 E CA 0.716 57.127 56.400 0.018 0.000 0.809 103 E CB 0.288 29.989 29.700 0.002 0.000 0.756 103 E HN 0.436 nan 8.360 nan 0.000 0.459 104 I N 1.005 121.516 120.570 -0.098 0.000 2.603 104 I HA 0.328 4.498 4.170 -0.000 0.000 0.300 104 I C -0.485 175.499 176.117 -0.222 0.000 1.017 104 I CA -0.648 60.481 61.300 -0.284 0.000 1.098 104 I CB 2.048 39.761 38.000 -0.478 0.000 1.279 104 I HN -0.054 nan 8.210 nan 0.000 0.437 105 L N 4.797 125.849 121.223 -0.285 0.000 2.422 105 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 105 L C -1.589 175.228 176.870 -0.088 0.000 0.984 105 L CA -0.756 54.026 54.840 -0.096 0.000 0.819 105 L CB 2.409 44.511 42.059 0.071 0.000 1.330 105 L HN 0.446 nan 8.230 nan 0.000 0.410 106 Y N 1.269 121.802 120.300 0.388 0.000 2.341 106 Y HA 0.355 4.905 4.550 -0.000 0.000 0.337 106 Y C 0.209 176.242 175.900 0.222 0.000 1.014 106 Y CA -0.575 57.711 58.100 0.309 0.000 1.111 106 Y CB 1.653 40.200 38.460 0.144 0.000 1.194 106 Y HN 0.450 nan 8.280 nan 0.000 0.462 107 c N 5.818 124.406 118.600 -0.019 0.000 2.307 107 c HA 0.751 5.321 4.570 -0.000 0.000 0.340 107 c C -0.509 173.523 174.090 -0.096 0.000 1.275 107 c CA -0.047 55.972 56.329 -0.516 0.000 1.811 107 c CB -1.307 40.485 42.510 -1.196 0.000 2.372 107 c HN 1.022 nan 8.230 nan 0.000 0.531 108 E N 4.173 124.336 120.200 -0.062 0.000 2.437 108 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 108 E C -1.894 174.585 176.600 -0.200 0.000 1.044 108 E CA -0.974 55.407 56.400 -0.032 0.000 0.826 108 E CB 1.416 31.104 29.700 -0.020 0.000 1.358 108 E HN 0.505 nan 8.360 nan 0.000 0.459 109 L N 1.275 122.222 121.223 -0.460 0.000 2.272 109 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 109 L C -1.073 175.615 176.870 -0.303 0.000 1.045 109 L CA -0.015 54.503 54.840 -0.537 0.000 0.842 109 L CB 0.108 41.501 42.059 -1.110 0.000 1.224 109 L HN 0.397 nan 8.230 nan 0.000 0.430 110 K N 4.428 124.717 120.400 -0.183 0.000 2.323 110 K HA 0.758 5.078 4.320 -0.000 0.000 0.259 110 K C 0.232 176.780 176.600 -0.087 0.000 0.947 110 K CA -0.208 56.012 56.287 -0.112 0.000 0.819 110 K CB 1.720 34.179 32.500 -0.068 0.000 1.109 110 K HN 0.817 nan 8.250 nan 0.000 0.429 111 G N 1.436 110.191 108.800 -0.074 0.000 2.584 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.229 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.229 111 G C -0.379 174.477 174.900 -0.074 0.000 1.320 111 G CA -0.589 44.479 45.100 -0.053 0.000 0.891 111 G HN 0.432 nan 8.290 nan 0.000 0.573 112 S N 0.035 115.701 115.700 -0.056 0.000 2.312 112 S HA 0.571 5.041 4.470 -0.000 0.000 0.211 112 S C -0.180 174.386 174.600 -0.056 0.000 1.315 112 S CA 0.427 58.584 58.200 -0.072 0.000 1.267 112 S CB 0.247 63.414 63.200 -0.054 0.000 1.072 112 S HN 1.864 nan 8.310 nan 0.000 0.490 113 V N 0.531 120.399 119.914 -0.077 0.000 3.087 113 V HA 0.935 5.055 4.120 -0.000 0.000 0.306 113 V C -1.139 174.899 176.094 -0.094 0.000 1.187 113 V CA -0.933 61.340 62.300 -0.045 0.000 0.999 113 V CB 1.930 33.745 31.823 -0.014 0.000 1.049 113 V HN 0.370 nan 8.190 nan 0.000 0.431 114 A N 6.049 128.842 122.820 -0.044 0.000 2.289 114 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 114 A C -0.679 176.858 177.584 -0.078 0.000 1.208 114 A CA -0.473 51.526 52.037 -0.063 0.000 0.845 114 A CB 0.256 19.302 19.000 0.076 0.000 1.125 114 A HN 0.811 nan 8.150 nan 0.000 0.517 115 I N 1.425 121.934 120.570 -0.102 0.000 2.619 115 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 115 I C -0.864 175.233 176.117 -0.034 0.000 1.100 115 I CA -0.860 60.416 61.300 -0.039 0.000 1.043 115 I CB 1.674 39.681 38.000 0.012 0.000 1.239 115 I HN 0.876 nan 8.210 nan 0.000 0.420 116 W N 3.998 125.350 121.300 0.087 0.000 2.190 116 W HA 0.095 4.755 4.660 -0.000 0.000 0.330 116 W C 1.735 178.305 176.519 0.085 0.000 1.299 116 W CA -0.090 57.310 57.345 0.091 0.000 1.215 116 W CB 0.862 30.372 29.460 0.083 0.000 1.147 116 W HN 0.678 nan 8.180 nan 0.000 0.563 117 S N 1.621 117.552 115.700 0.384 0.000 2.547 117 S HA 0.237 4.707 4.470 -0.000 0.000 0.235 117 S C 0.632 175.352 174.600 0.200 0.000 0.980 117 S CA 0.474 58.830 58.200 0.259 0.000 0.941 117 S CB -0.297 63.085 63.200 0.304 0.000 0.763 117 S HN 0.660 nan 8.310 nan 0.000 0.532 118 G N -0.149 108.773 108.800 0.203 0.000 2.554 118 G HA2 0.478 4.438 3.960 -0.000 0.000 0.306 118 G HA3 0.478 4.438 3.960 -0.000 0.000 0.306 118 G C -1.888 173.045 174.900 0.056 0.000 1.320 118 G CA -0.966 44.197 45.100 0.104 0.000 0.800 118 G HN 0.019 nan 8.290 nan 0.000 0.481 119 K N 1.613 122.006 120.400 -0.011 0.000 2.172 119 K HA 0.434 4.754 4.320 -0.000 0.000 0.276 119 K C -2.224 174.275 176.600 -0.169 0.000 1.013 119 K CA -1.747 54.502 56.287 -0.062 0.000 0.913 119 K CB 1.550 34.017 32.500 -0.054 0.000 1.055 119 K HN 0.314 nan 8.250 nan 0.000 0.461 120 P HA 0.053 nan 4.420 nan 0.000 0.264 120 P C -2.185 174.797 177.300 -0.530 0.000 1.193 120 P CA -0.752 62.069 63.100 -0.464 0.000 0.763 120 P CB -0.245 31.293 31.700 -0.270 0.000 0.810 121 P HA 0.167 nan 4.420 nan 0.000 0.273 121 P C -0.107 176.987 177.300 -0.343 0.000 1.258 121 P CA 0.144 62.950 63.100 -0.490 0.000 0.802 121 P CB 0.822 32.206 31.700 -0.527 0.000 1.040 122 I N -1.521 118.932 120.570 -0.196 0.000 2.846 122 I HA 0.359 4.528 4.170 -0.000 0.000 0.307 122 I C -0.028 176.054 176.117 -0.057 0.000 1.053 122 I CA -0.978 60.253 61.300 -0.114 0.000 1.050 122 I CB 1.955 39.913 38.000 -0.070 0.000 1.239 122 I HN 0.224 nan 8.210 nan 0.000 0.439 123 c N 2.237 120.823 118.600 -0.023 0.000 2.366 123 c HA 0.579 5.149 4.570 -0.000 0.000 0.345 123 c C -0.148 174.038 174.090 0.161 0.000 1.209 123 c CA -0.360 55.998 56.329 0.049 0.000 2.050 123 c CB 1.038 43.537 42.510 -0.019 0.000 2.359 123 c HN 0.601 nan 8.230 nan 0.000 0.527 124 E N 0.966 121.324 120.200 0.263 0.000 2.288 124 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 124 E C 0.314 176.984 176.600 0.116 0.000 0.885 124 E CA -0.530 56.024 56.400 0.258 0.000 0.767 124 E CB 1.566 31.366 29.700 0.167 0.000 1.220 124 E HN 0.720 nan 8.360 nan 0.000 0.427 125 K N 0.725 121.171 120.400 0.076 0.000 2.001 125 K HA -0.132 4.187 4.320 -0.000 0.000 0.223 125 K C 0.784 177.293 176.600 -0.152 0.000 1.055 125 K CA 1.038 57.268 56.287 -0.096 0.000 0.965 125 K CB -0.491 32.027 32.500 0.030 0.000 0.730 125 K HN 0.209 nan 8.250 nan 0.000 0.449 126 V N 0.000 119.927 119.914 0.022 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.346 62.300 0.076 0.000 1.235 126 V CB 0.000 31.959 31.823 0.226 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556