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 3hyc_1_D DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEA 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.852 54.840 0.019 0.000 0.813 8 L CB 0.000 42.073 42.059 0.023 0.000 0.961 9 A N 1.898 124.734 122.820 0.027 0.000 2.362 9 A HA 0.599 4.919 4.320 0.000 0.000 0.276 9 A C 0.456 178.063 177.584 0.038 0.000 1.153 9 A CA 0.455 52.512 52.037 0.033 0.000 0.813 9 A CB 0.208 19.222 19.000 0.023 0.000 1.081 9 A HN 0.262 nan 8.150 nan 0.000 0.507 10 T N -1.389 113.201 114.554 0.061 0.000 2.930 10 T HA 0.341 4.691 4.350 0.000 0.000 0.290 10 T C 0.978 175.712 174.700 0.056 0.000 1.052 10 T CA -0.054 62.096 62.100 0.082 0.000 1.017 10 T CB 0.755 69.713 68.868 0.150 0.000 1.137 10 T HN 1.310 nan 8.240 nan 0.000 0.511 11 C N -0.098 119.196 119.300 -0.010 0.000 2.511 11 C HA 0.239 4.699 4.460 0.000 0.000 0.277 11 C C 1.330 176.140 174.990 -0.301 0.000 1.451 11 C CA -0.350 58.565 59.018 -0.172 0.000 1.735 11 C CB -2.500 25.082 27.740 -0.264 0.000 1.704 11 C HN 0.814 nan 8.230 nan 0.000 0.571 12 Y N 1.737 122.070 120.300 0.056 0.000 2.467 12 Y HA 0.486 5.036 4.550 0.000 0.000 0.250 12 Y C 1.569 177.513 175.900 0.073 0.000 1.155 12 Y CA 0.657 58.800 58.100 0.071 0.000 1.249 12 Y CB -0.065 38.459 38.460 0.107 0.000 1.146 12 Y HN 0.612 nan 8.280 nan 0.000 0.524 13 G N 0.140 109.043 108.800 0.172 0.000 2.462 13 G HA2 -0.087 3.873 3.960 0.000 0.000 0.685 13 G HA3 -0.087 3.873 3.960 0.000 0.000 0.685 13 G C -3.145 171.835 174.900 0.133 0.000 1.295 13 G CA -1.588 43.589 45.100 0.128 0.000 0.941 13 G HN -0.165 nan 8.290 nan 0.000 0.554 14 P HA 0.447 nan 4.420 nan 0.000 0.269 14 P C 0.244 177.617 177.300 0.121 0.000 1.209 14 P CA 0.009 63.163 63.100 0.090 0.000 0.776 14 P CB 1.203 32.944 31.700 0.068 0.000 0.876 15 V N -0.744 119.225 119.914 0.091 0.000 2.914 15 V HA 0.717 4.837 4.120 0.000 0.000 0.314 15 V C -0.026 176.105 176.094 0.061 0.000 1.084 15 V CA -1.096 61.261 62.300 0.094 0.000 0.963 15 V CB 1.602 33.423 31.823 -0.004 0.000 1.025 15 V HN 0.601 nan 8.190 nan 0.000 0.432 16 S N 2.360 118.104 115.700 0.072 0.000 2.579 16 S HA 0.508 4.978 4.470 0.000 0.000 0.275 16 S C 1.442 176.060 174.600 0.029 0.000 1.345 16 S CA 0.117 58.348 58.200 0.052 0.000 1.031 16 S CB 1.176 64.412 63.200 0.061 0.000 0.892 16 S HN 2.020 nan 8.310 nan 0.000 0.529 17 A N 1.515 124.350 122.820 0.025 0.000 1.948 17 A HA -0.162 4.158 4.320 0.000 0.000 0.220 17 A C 1.833 179.425 177.584 0.014 0.000 1.177 17 A CA 2.142 54.189 52.037 0.016 0.000 0.636 17 A CB -1.298 17.711 19.000 0.016 0.000 0.815 17 A HN 0.985 nan 8.150 nan 0.000 0.449 18 D N -0.709 119.704 120.400 0.021 0.000 2.097 18 D HA -0.101 4.539 4.640 0.000 0.000 0.197 18 D C 1.812 178.123 176.300 0.019 0.000 0.984 18 D CA 1.401 55.415 54.000 0.023 0.000 0.826 18 D CB -0.135 40.684 40.800 0.031 0.000 0.973 18 D HN 0.129 nan 8.370 nan 0.000 0.460 19 V N 0.380 120.307 119.914 0.022 0.000 2.392 19 V HA -0.251 3.869 4.120 0.000 0.000 0.249 19 V C 2.434 178.505 176.094 -0.040 0.000 1.059 19 V CA 1.754 64.054 62.300 0.001 0.000 1.051 19 V CB -0.497 31.331 31.823 0.008 0.000 0.658 19 V HN 0.288 nan 8.190 nan 0.000 0.455 20 M N 0.435 120.014 119.600 -0.034 0.000 2.132 20 M HA -0.045 4.435 4.480 0.000 0.000 0.263 20 M C 2.051 178.338 176.300 -0.021 0.000 1.065 20 M CA 2.078 57.355 55.300 -0.038 0.000 1.122 20 M CB -0.700 31.886 32.600 -0.023 0.000 1.365 20 M HN 0.267 nan 8.290 nan 0.000 0.411 21 A N -0.240 122.575 122.820 -0.008 0.000 1.902 21 A HA -0.197 4.123 4.320 0.000 0.000 0.217 21 A C 2.157 179.740 177.584 -0.001 0.000 1.181 21 A CA 1.948 53.984 52.037 -0.002 0.000 0.623 21 A CB -0.631 18.372 19.000 0.005 0.000 0.818 21 A HN 0.563 nan 8.150 nan 0.000 0.443 22 K N -0.239 120.162 120.400 0.002 0.000 2.032 22 K HA -0.109 4.211 4.320 0.000 0.000 0.209 22 K C 2.287 178.887 176.600 0.000 0.000 1.048 22 K CA 1.283 57.575 56.287 0.007 0.000 0.927 22 K CB -0.370 32.141 32.500 0.017 0.000 0.712 22 K HN 0.438 nan 8.250 nan 0.000 0.441 23 A N 1.539 124.350 122.820 -0.017 0.000 1.933 23 A HA -0.212 4.108 4.320 0.000 0.000 0.218 23 A C 2.070 179.645 177.584 -0.015 0.000 1.175 23 A CA 1.377 53.400 52.037 -0.025 0.000 0.628 23 A CB -0.380 18.585 19.000 -0.057 0.000 0.814 23 A HN 0.261 nan 8.150 nan 0.000 0.444 24 E N 0.283 120.475 120.200 -0.012 0.000 2.219 24 E HA -0.217 4.133 4.350 0.000 0.000 0.198 24 E C 1.090 177.688 176.600 -0.003 0.000 0.998 24 E CA 1.472 57.868 56.400 -0.007 0.000 0.818 24 E CB -0.198 29.500 29.700 -0.005 0.000 0.741 24 E HN 0.685 nan 8.360 nan 0.000 0.477 25 N N -0.424 118.276 118.700 -0.000 0.000 2.353 25 N HA 0.029 4.769 4.740 0.000 0.000 0.185 25 N C -0.099 175.414 175.510 0.005 0.000 1.098 25 N CA -0.068 52.984 53.050 0.003 0.000 0.872 25 N CB 0.358 38.849 38.487 0.007 0.000 0.970 25 N HN 0.043 nan 8.380 nan 0.000 0.467 26 I N 1.418 121.991 120.570 0.005 0.000 2.587 26 I HA 0.006 4.176 4.170 0.000 0.000 0.284 26 I C 1.131 177.250 176.117 0.003 0.000 1.134 26 I CA 0.528 61.834 61.300 0.009 0.000 1.410 26 I CB 0.616 38.623 38.000 0.011 0.000 1.392 26 I HN 0.154 nan 8.210 nan 0.000 0.545 27 R N 4.547 125.048 120.500 0.002 0.000 2.373 27 R HA 0.287 4.627 4.340 0.000 0.000 0.221 27 R C -0.396 175.898 176.300 -0.011 0.000 0.893 27 R CA -0.160 55.935 56.100 -0.007 0.000 1.049 27 R CB 0.634 30.926 30.300 -0.012 0.000 1.119 27 R HN 0.434 nan 8.270 nan 0.000 0.535 28 L N 1.183 122.405 121.223 -0.001 0.000 2.482 28 L HA 0.416 4.756 4.340 0.000 0.000 0.269 28 L C -1.649 175.235 176.870 0.023 0.000 0.967 28 L CA -0.968 53.872 54.840 -0.001 0.000 0.851 28 L CB 1.832 43.880 42.059 -0.017 0.000 1.242 28 L HN -0.133 nan 8.230 nan 0.000 0.404 29 L N 6.409 127.639 121.223 0.011 0.000 2.265 29 L HA 0.654 4.994 4.340 0.000 0.000 0.289 29 L C -1.034 175.828 176.870 -0.014 0.000 1.033 29 L CA 0.097 54.942 54.840 0.007 0.000 0.814 29 L CB 0.815 42.871 42.059 -0.004 0.000 1.203 29 L HN 0.571 nan 8.230 nan 0.000 0.423 30 I N 6.072 126.620 120.570 -0.037 0.000 2.392 30 I HA 0.408 4.578 4.170 0.000 0.000 0.295 30 I C -0.692 175.180 176.117 -0.408 0.000 0.985 30 I CA -0.596 60.622 61.300 -0.137 0.000 1.221 30 I CB 1.470 39.465 38.000 -0.009 0.000 1.366 30 I HN 0.501 nan 8.210 nan 0.000 0.467 31 L N 4.524 125.548 121.223 -0.332 0.000 2.386 31 L HA 0.448 4.788 4.340 0.000 0.000 0.271 31 L C -0.579 176.141 176.870 -0.249 0.000 0.993 31 L CA -0.784 53.870 54.840 -0.310 0.000 0.819 31 L CB 2.047 44.038 42.059 -0.114 0.000 1.294 31 L HN 0.494 nan 8.230 nan 0.000 0.414 32 D N 0.866 121.134 120.400 -0.219 0.000 2.344 32 D HA 0.257 4.897 4.640 0.000 0.000 0.244 32 D C 0.464 176.788 176.300 0.040 0.000 1.134 32 D CA -0.261 53.728 54.000 -0.018 0.000 0.930 32 D CB 1.797 42.639 40.800 0.071 0.000 1.175 32 D HN 0.188 nan 8.370 nan 0.000 0.437 33 V N 1.169 121.136 119.914 0.089 0.000 2.339 33 V HA 0.011 4.131 4.120 0.000 0.000 0.234 33 V C 0.382 176.536 176.094 0.099 0.000 1.053 33 V CA 0.776 63.160 62.300 0.139 0.000 1.042 33 V CB -0.390 31.544 31.823 0.185 0.000 0.678 33 V HN 0.595 nan 8.190 nan 0.000 0.475 34 D N 0.778 121.219 120.400 0.069 0.000 2.358 34 D HA 0.384 5.025 4.640 0.000 0.000 0.258 34 D C 1.038 177.357 176.300 0.033 0.000 1.223 34 D CA 1.345 55.363 54.000 0.030 0.000 0.886 34 D CB 0.965 41.775 40.800 0.016 0.000 1.120 34 D HN 0.607 nan 8.370 nan 0.000 0.482 35 G N 1.191 110.002 108.800 0.020 0.000 2.194 35 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 35 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 35 G C 0.757 175.680 174.900 0.038 0.000 0.987 35 G CA 0.234 45.349 45.100 0.026 0.000 0.635 35 G HN 0.475 nan 8.290 nan 0.000 0.520 36 V N -0.304 119.639 119.914 0.049 0.000 3.161 36 V HA 0.358 4.478 4.120 0.000 0.000 0.221 36 V C 2.266 178.403 176.094 0.071 0.000 1.296 36 V CA 1.158 63.490 62.300 0.054 0.000 1.306 36 V CB -0.078 31.775 31.823 0.051 0.000 1.171 36 V HN 0.175 nan 8.190 nan 0.000 0.513 37 L N 1.068 122.354 121.223 0.105 0.000 2.446 37 L HA 0.185 4.526 4.340 0.000 0.000 0.219 37 L C 1.125 178.085 176.870 0.150 0.000 1.116 37 L CA 0.792 55.741 54.840 0.182 0.000 0.844 37 L CB 0.159 42.405 42.059 0.313 0.000 0.970 37 L HN 0.522 nan 8.230 nan 0.000 0.457 38 S N -2.248 113.480 115.700 0.046 0.000 2.745 38 S HA 0.242 4.712 4.470 0.000 0.000 0.306 38 S C 0.049 174.644 174.600 -0.008 0.000 1.137 38 S CA -0.437 57.742 58.200 -0.035 0.000 0.900 38 S CB 1.497 64.615 63.200 -0.137 0.000 1.176 38 S HN 0.169 nan 8.310 nan 0.000 0.520 39 D N -1.183 119.205 120.400 -0.020 0.000 2.336 39 D HA 0.265 4.905 4.640 0.000 0.000 0.228 39 D C 1.286 177.566 176.300 -0.034 0.000 1.120 39 D CA 0.437 54.428 54.000 -0.014 0.000 0.839 39 D CB -0.522 40.275 40.800 -0.005 0.000 0.932 39 D HN 1.352 nan 8.370 nan 0.000 0.509 40 G N 0.133 108.906 108.800 -0.045 0.000 2.176 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 40 G C 0.011 174.852 174.900 -0.099 0.000 0.979 40 G CA 0.157 45.226 45.100 -0.051 0.000 0.641 40 G HN 0.408 nan 8.290 nan 0.000 0.530 41 L N 1.436 122.566 121.223 -0.154 0.000 2.305 41 L HA 0.525 4.865 4.340 0.000 0.000 0.281 41 L C 0.280 176.952 176.870 -0.329 0.000 1.085 41 L CA -0.909 53.754 54.840 -0.295 0.000 0.813 41 L CB 1.016 42.802 42.059 -0.454 0.000 1.157 41 L HN -0.032 nan 8.230 nan 0.000 0.436 42 I N 3.615 123.998 120.570 -0.311 0.000 2.362 42 I HA 0.266 4.436 4.170 0.000 0.000 0.289 42 I C -0.375 175.588 176.117 -0.256 0.000 0.994 42 I CA -0.574 60.608 61.300 -0.198 0.000 1.158 42 I CB 1.086 39.032 38.000 -0.090 0.000 1.315 42 I HN 0.373 nan 8.210 nan 0.000 0.451 43 Y N 6.505 126.786 120.300 -0.033 0.000 2.320 43 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 43 Y C 0.359 176.250 175.900 -0.014 0.000 1.055 43 Y CA -0.362 57.724 58.100 -0.023 0.000 1.143 43 Y CB 1.431 39.875 38.460 -0.027 0.000 1.193 43 Y HN 0.403 nan 8.280 nan 0.000 0.477 44 M N 2.648 122.325 119.600 0.127 0.000 2.326 44 M HA 0.546 5.026 4.480 0.000 0.000 0.292 44 M C -0.072 176.266 176.300 0.063 0.000 1.081 44 M CA -0.549 54.795 55.300 0.073 0.000 0.919 44 M CB 2.429 35.051 32.600 0.036 0.000 1.634 44 M HN 0.817 nan 8.290 nan 0.000 0.451 45 G N 0.630 109.460 108.800 0.049 0.000 2.454 45 G HA2 0.344 4.305 3.960 0.000 0.000 0.329 45 G HA3 0.344 4.305 3.960 0.000 0.000 0.329 45 G C 0.134 175.050 174.900 0.026 0.000 1.177 45 G CA -0.560 44.562 45.100 0.036 0.000 0.951 45 G HN 0.735 nan 8.290 nan 0.000 0.485 46 N N -0.185 118.528 118.700 0.021 0.000 2.520 46 N HA -0.072 4.668 4.740 0.000 0.000 0.185 46 N C 1.022 176.540 175.510 0.014 0.000 1.068 46 N CA 0.560 53.620 53.050 0.016 0.000 0.911 46 N CB 0.166 38.661 38.487 0.014 0.000 0.961 46 N HN 0.537 nan 8.380 nan 0.000 0.446 47 N N -0.771 117.938 118.700 0.015 0.000 2.238 47 N HA 0.203 4.943 4.740 0.000 0.000 0.222 47 N C 0.591 176.111 175.510 0.015 0.000 1.133 47 N CA 0.240 53.298 53.050 0.013 0.000 0.854 47 N CB 0.820 39.314 38.487 0.011 0.000 1.041 47 N HN 0.089 nan 8.380 nan 0.000 0.510 48 G N 0.754 109.565 108.800 0.018 0.000 2.143 48 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 48 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 48 G C -0.322 174.593 174.900 0.024 0.000 0.991 48 G CA -0.175 44.937 45.100 0.021 0.000 0.689 48 G HN 0.351 nan 8.290 nan 0.000 0.522 49 E N 0.345 120.560 120.200 0.026 0.000 2.398 49 E HA 0.521 4.871 4.350 0.000 0.000 0.263 49 E C 0.369 176.994 176.600 0.042 0.000 1.046 49 E CA 0.217 56.634 56.400 0.029 0.000 0.908 49 E CB 0.936 30.650 29.700 0.023 0.000 0.963 49 E HN 0.463 nan 8.360 nan 0.000 0.431 50 E N 2.383 122.611 120.200 0.046 0.000 2.256 50 E HA 0.397 4.748 4.350 0.000 0.000 0.268 50 E C -1.409 175.232 176.600 0.068 0.000 0.877 50 E CA -0.549 55.890 56.400 0.064 0.000 0.757 50 E CB 0.915 30.649 29.700 0.056 0.000 1.183 50 E HN 0.362 nan 8.360 nan 0.000 0.418 51 L N 3.522 124.812 121.223 0.112 0.000 2.381 51 L HA 0.593 4.933 4.340 0.000 0.000 0.268 51 L C -0.408 176.567 176.870 0.175 0.000 0.997 51 L CA -0.778 54.109 54.840 0.079 0.000 0.818 51 L CB 2.104 44.115 42.059 -0.080 0.000 1.310 51 L HN 0.389 nan 8.230 nan 0.000 0.416 52 K N 1.582 122.006 120.400 0.040 0.000 2.426 52 K HA 0.810 5.130 4.320 0.000 0.000 0.251 52 K C -1.395 175.062 176.600 -0.238 0.000 0.941 52 K CA -0.615 55.622 56.287 -0.084 0.000 0.808 52 K CB 2.448 34.784 32.500 -0.274 0.000 1.265 52 K HN 0.664 nan 8.250 nan 0.000 0.432 53 A N 3.895 126.568 122.820 -0.245 0.000 2.273 53 A HA 0.610 4.931 4.320 0.000 0.000 0.315 53 A C -1.172 176.206 177.584 -0.342 0.000 1.256 53 A CA -0.594 51.326 52.037 -0.195 0.000 0.851 53 A CB -0.011 18.988 19.000 -0.003 0.000 1.172 53 A HN 0.557 nan 8.150 nan 0.000 0.508 54 F N 0.843 120.827 119.950 0.057 0.000 2.457 54 F HA 0.429 4.956 4.527 0.000 0.000 0.330 54 F C 0.747 176.575 175.800 0.046 0.000 1.069 54 F CA -0.601 57.428 58.000 0.049 0.000 1.009 54 F CB 1.451 40.476 39.000 0.041 0.000 1.276 54 F HN 0.645 nan 8.300 nan 0.000 0.492 55 N N -0.235 118.617 118.700 0.253 0.000 2.419 55 N HA 0.321 5.061 4.740 0.000 0.000 0.277 55 N C 0.636 176.233 175.510 0.145 0.000 1.006 55 N CA -0.519 52.625 53.050 0.157 0.000 0.923 55 N CB 1.595 40.158 38.487 0.127 0.000 1.140 55 N HN 0.531 nan 8.380 nan 0.000 0.488 56 V N 2.392 122.375 119.914 0.115 0.000 2.548 56 V HA -0.053 4.067 4.120 0.000 0.000 0.249 56 V C 1.891 178.053 176.094 0.112 0.000 1.055 56 V CA 1.160 63.521 62.300 0.101 0.000 1.065 56 V CB -0.484 31.386 31.823 0.077 0.000 0.681 56 V HN 0.635 nan 8.190 nan 0.000 0.462 57 R N 0.282 120.845 120.500 0.105 0.000 2.148 57 R HA -0.102 4.238 4.340 0.000 0.000 0.227 57 R C 2.056 178.453 176.300 0.160 0.000 1.103 57 R CA 1.558 57.733 56.100 0.125 0.000 0.983 57 R CB -0.567 29.789 30.300 0.093 0.000 0.874 57 R HN 0.537 nan 8.270 nan 0.000 0.451 58 D N 0.080 120.558 120.400 0.131 0.000 2.123 58 D HA -0.111 4.529 4.640 0.000 0.000 0.196 58 D C 1.895 178.255 176.300 0.098 0.000 0.992 58 D CA 1.549 55.618 54.000 0.114 0.000 0.833 58 D CB -0.466 40.401 40.800 0.111 0.000 0.954 58 D HN 0.343 nan 8.370 nan 0.000 0.455 59 G N -0.397 108.462 108.800 0.099 0.000 2.446 59 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 59 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 59 G C 1.646 176.597 174.900 0.085 0.000 1.168 59 G CA 0.845 45.985 45.100 0.066 0.000 0.771 59 G HN 0.339 nan 8.290 nan 0.000 0.551 60 Y N 1.960 122.272 120.300 0.020 0.000 2.165 60 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 60 Y C 2.769 178.683 175.900 0.023 0.000 1.155 60 Y CA 1.695 59.807 58.100 0.020 0.000 1.164 60 Y CB -0.449 38.026 38.460 0.026 0.000 0.978 60 Y HN 0.143 nan 8.280 nan 0.000 0.513 61 G N 0.540 109.416 108.800 0.126 0.000 2.459 61 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 61 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 61 G C 1.676 176.548 174.900 -0.047 0.000 1.183 61 G CA 1.513 46.641 45.100 0.046 0.000 0.776 61 G HN 0.506 nan 8.290 nan 0.000 0.552 62 I N 0.106 120.659 120.570 -0.028 0.000 2.286 62 I HA -0.109 4.061 4.170 0.000 0.000 0.248 62 I C 2.902 178.972 176.117 -0.078 0.000 1.115 62 I CA 0.602 61.876 61.300 -0.042 0.000 1.392 62 I CB -0.097 37.885 38.000 -0.029 0.000 1.065 62 I HN -0.015 nan 8.210 nan 0.000 0.418 63 R N 0.102 120.532 120.500 -0.117 0.000 2.120 63 R HA -0.108 4.232 4.340 0.000 0.000 0.234 63 R C 2.292 178.479 176.300 -0.188 0.000 1.123 63 R CA 1.165 57.177 56.100 -0.146 0.000 0.975 63 R CB -1.237 28.965 30.300 -0.164 0.000 0.866 63 R HN 0.416 nan 8.270 nan 0.000 0.446 64 C N -0.080 119.065 119.300 -0.259 0.000 2.476 64 C HA 0.059 4.519 4.460 0.000 0.000 0.278 64 C C 2.860 177.783 174.990 -0.112 0.000 1.274 64 C CA 0.542 59.427 59.018 -0.222 0.000 1.713 64 C CB -1.014 26.570 27.740 -0.259 0.000 2.039 64 C HN 0.533 nan 8.230 nan 0.000 0.484 65 A N 0.753 123.523 122.820 -0.083 0.000 1.873 65 A HA -0.204 4.116 4.320 0.000 0.000 0.218 65 A C 2.095 179.654 177.584 -0.042 0.000 1.193 65 A CA 1.884 53.892 52.037 -0.047 0.000 0.629 65 A CB -0.820 18.160 19.000 -0.033 0.000 0.826 65 A HN 0.617 nan 8.150 nan 0.000 0.447 66 L N -0.305 120.890 121.223 -0.046 0.000 2.083 66 L HA -0.152 4.188 4.340 0.000 0.000 0.209 66 L C 2.763 179.612 176.870 -0.035 0.000 1.083 66 L CA 1.792 56.612 54.840 -0.033 0.000 0.752 66 L CB -0.766 41.273 42.059 -0.032 0.000 0.899 66 L HN 0.665 nan 8.230 nan 0.000 0.433 67 T N -5.392 109.132 114.554 -0.051 0.000 3.148 67 T HA 0.030 4.380 4.350 0.000 0.000 0.253 67 T C 1.128 175.806 174.700 -0.037 0.000 1.134 67 T CA 0.406 62.479 62.100 -0.045 0.000 1.051 67 T CB 0.039 68.873 68.868 -0.058 0.000 0.959 67 T HN 0.105 nan 8.240 nan 0.000 0.525 68 S N 1.706 117.384 115.700 -0.036 0.000 2.624 68 S HA 0.305 4.775 4.470 0.000 0.000 0.246 68 S C 0.002 174.591 174.600 -0.019 0.000 1.072 68 S CA -0.376 57.809 58.200 -0.026 0.000 1.045 68 S CB -0.161 63.022 63.200 -0.029 0.000 0.851 68 S HN 0.509 nan 8.310 nan 0.000 0.480 69 D N 1.268 121.658 120.400 -0.017 0.000 2.945 69 D HA -0.180 4.460 4.640 0.000 0.000 0.225 69 D C -0.620 175.673 176.300 -0.012 0.000 1.158 69 D CA 0.662 54.655 54.000 -0.012 0.000 0.805 69 D CB -1.520 39.274 40.800 -0.010 0.000 1.098 69 D HN 0.538 nan 8.370 nan 0.000 0.426 70 I N 0.858 121.420 120.570 -0.014 0.000 2.382 70 I HA 0.196 4.367 4.170 0.000 0.000 0.286 70 I C 0.737 176.848 176.117 -0.010 0.000 1.002 70 I CA -0.922 60.371 61.300 -0.012 0.000 1.135 70 I CB 1.461 39.453 38.000 -0.013 0.000 1.288 70 I HN -0.130 nan 8.210 nan 0.000 0.448 71 E N 4.972 125.166 120.200 -0.010 0.000 2.383 71 E HA 0.321 4.671 4.350 0.000 0.000 0.264 71 E C -0.864 175.735 176.600 -0.002 0.000 1.050 71 E CA -0.075 56.322 56.400 -0.005 0.000 0.896 71 E CB 1.861 31.543 29.700 -0.029 0.000 0.982 71 E HN 0.225 nan 8.360 nan 0.000 0.424 72 V N 1.479 121.403 119.914 0.017 0.000 2.588 72 V HA 0.734 4.854 4.120 0.000 0.000 0.304 72 V C -0.218 175.907 176.094 0.052 0.000 1.042 72 V CA -0.764 61.547 62.300 0.017 0.000 0.877 72 V CB 1.669 33.495 31.823 0.004 0.000 0.996 72 V HN 0.748 nan 8.190 nan 0.000 0.425 73 A N 4.857 127.705 122.820 0.048 0.000 2.515 73 A HA 0.959 5.279 4.320 0.000 0.000 0.296 73 A C -1.273 176.360 177.584 0.081 0.000 1.094 73 A CA -0.591 51.512 52.037 0.109 0.000 0.718 73 A CB 1.618 20.700 19.000 0.137 0.000 1.307 73 A HN 0.731 nan 8.150 nan 0.000 0.408 74 I N 1.394 122.047 120.570 0.138 0.000 2.436 74 I HA 0.463 4.634 4.170 0.000 0.000 0.289 74 I C -1.135 175.106 176.117 0.207 0.000 1.010 74 I CA -0.343 61.022 61.300 0.109 0.000 1.098 74 I CB 1.779 39.824 38.000 0.075 0.000 1.266 74 I HN 0.495 nan 8.210 nan 0.000 0.434 75 I N 5.010 125.671 120.570 0.152 0.000 2.466 75 I HA 0.538 4.708 4.170 0.000 0.000 0.289 75 I C -0.310 175.897 176.117 0.150 0.000 1.026 75 I CA -0.357 61.057 61.300 0.190 0.000 1.078 75 I CB 2.260 40.361 38.000 0.168 0.000 1.249 75 I HN 0.456 nan 8.210 nan 0.000 0.429 76 T N 2.305 116.948 114.554 0.148 0.000 2.853 76 T HA 0.451 4.801 4.350 0.000 0.000 0.311 76 T C 0.699 175.462 174.700 0.105 0.000 1.307 76 T CA -0.030 62.142 62.100 0.120 0.000 1.019 76 T CB 1.725 70.660 68.868 0.113 0.000 1.264 76 T HN 0.735 nan 8.240 nan 0.000 0.497 77 G N 1.365 110.215 108.800 0.084 0.000 2.551 77 G HA2 0.145 4.105 3.960 0.000 0.000 0.216 77 G HA3 0.145 4.105 3.960 0.000 0.000 0.216 77 G C 0.667 175.603 174.900 0.061 0.000 1.137 77 G CA 0.167 45.307 45.100 0.067 0.000 0.798 77 G HN 0.631 nan 8.290 nan 0.000 0.536 78 R N -0.360 120.177 120.500 0.063 0.000 2.546 78 R HA 0.588 4.928 4.340 0.000 0.000 0.266 78 R C -0.547 175.792 176.300 0.065 0.000 1.086 78 R CA -0.453 55.681 56.100 0.056 0.000 1.160 78 R CB 0.901 31.232 30.300 0.051 0.000 1.138 78 R HN 0.012 nan 8.270 nan 0.000 0.567 79 K N 0.435 120.869 120.400 0.056 0.000 2.541 79 K HA 0.578 4.899 4.320 0.000 0.000 0.250 79 K C -2.002 174.630 176.600 0.053 0.000 0.950 79 K CA -0.421 55.900 56.287 0.056 0.000 0.805 79 K CB 1.920 34.448 32.500 0.048 0.000 1.166 79 K HN 0.707 nan 8.250 nan 0.000 0.430 80 A N 3.350 126.206 122.820 0.060 0.000 2.517 80 A HA 0.283 4.603 4.320 0.000 0.000 0.297 80 A C -0.106 177.514 177.584 0.059 0.000 1.050 80 A CA -0.716 51.357 52.037 0.061 0.000 0.694 80 A CB 1.673 20.718 19.000 0.076 0.000 1.277 80 A HN 0.785 nan 8.150 nan 0.000 0.400 81 K N 1.531 121.960 120.400 0.047 0.000 2.211 81 K HA -0.172 4.148 4.320 0.000 0.000 0.204 81 K C 1.613 178.244 176.600 0.052 0.000 1.047 81 K CA 2.583 58.893 56.287 0.038 0.000 0.935 81 K CB -0.690 31.827 32.500 0.029 0.000 0.728 81 K HN 0.971 nan 8.250 nan 0.000 0.452 82 L N -1.640 119.630 121.223 0.079 0.000 2.042 82 L HA -0.076 4.264 4.340 0.000 0.000 0.210 82 L C 1.866 178.823 176.870 0.146 0.000 1.076 82 L CA 1.571 56.481 54.840 0.118 0.000 0.749 82 L CB -1.098 41.049 42.059 0.146 0.000 0.893 82 L HN -0.071 nan 8.230 nan 0.000 0.432 83 V N 0.379 120.386 119.914 0.154 0.000 2.358 83 V HA -0.213 3.907 4.120 0.000 0.000 0.246 83 V C 2.699 178.805 176.094 0.021 0.000 1.047 83 V CA 2.008 64.391 62.300 0.139 0.000 1.035 83 V CB -0.812 31.109 31.823 0.162 0.000 0.658 83 V HN 0.543 nan 8.190 nan 0.000 0.452 84 E N 0.073 120.284 120.200 0.019 0.000 2.085 84 E HA -0.272 4.078 4.350 0.000 0.000 0.194 84 E C 1.954 178.535 176.600 -0.032 0.000 0.994 84 E CA 1.645 58.036 56.400 -0.015 0.000 0.801 84 E CB -0.241 29.453 29.700 -0.010 0.000 0.743 84 E HN 0.595 nan 8.360 nan 0.000 0.453 85 D N 0.095 120.488 120.400 -0.013 0.000 2.117 85 D HA -0.153 4.487 4.640 0.000 0.000 0.197 85 D C 1.950 178.212 176.300 -0.064 0.000 0.987 85 D CA 0.937 54.925 54.000 -0.021 0.000 0.829 85 D CB -0.155 40.652 40.800 0.012 0.000 0.961 85 D HN -0.062 nan 8.370 nan 0.000 0.460 86 R N 0.536 120.967 120.500 -0.116 0.000 2.073 86 R HA -0.065 4.275 4.340 0.000 0.000 0.234 86 R C 2.169 178.333 176.300 -0.228 0.000 1.134 86 R CA 1.306 57.241 56.100 -0.276 0.000 0.952 86 R CB -1.064 28.808 30.300 -0.713 0.000 0.850 86 R HN 0.202 nan 8.270 nan 0.000 0.433 87 C N -0.160 119.036 119.300 -0.173 0.000 2.413 87 C HA 0.001 4.461 4.460 0.000 0.000 0.276 87 C C 2.761 177.695 174.990 -0.093 0.000 1.248 87 C CA 0.800 59.744 59.018 -0.123 0.000 1.742 87 C CB -1.317 26.370 27.740 -0.088 0.000 2.017 87 C HN 0.667 nan 8.230 nan 0.000 0.481 88 A N -0.085 122.687 122.820 -0.080 0.000 1.933 88 A HA -0.183 4.137 4.320 0.000 0.000 0.218 88 A C 2.196 179.746 177.584 -0.057 0.000 1.175 88 A CA 2.488 54.488 52.037 -0.062 0.000 0.628 88 A CB -1.009 17.961 19.000 -0.050 0.000 0.814 88 A HN 0.560 nan 8.150 nan 0.000 0.444 89 T N 0.207 114.722 114.554 -0.066 0.000 2.821 89 T HA -0.005 4.345 4.350 0.000 0.000 0.267 89 T C 1.604 176.271 174.700 -0.056 0.000 1.046 89 T CA 1.371 63.438 62.100 -0.055 0.000 1.139 89 T CB -0.271 68.562 68.868 -0.058 0.000 0.871 89 T HN 0.380 nan 8.240 nan 0.000 0.454 90 L N 0.038 121.215 121.223 -0.077 0.000 2.509 90 L HA 0.271 4.611 4.340 0.000 0.000 0.222 90 L C 1.827 178.664 176.870 -0.055 0.000 1.123 90 L CA 0.374 55.173 54.840 -0.068 0.000 0.856 90 L CB -0.375 41.630 42.059 -0.089 0.000 0.985 90 L HN 0.463 nan 8.230 nan 0.000 0.456 91 G N 1.314 110.082 108.800 -0.054 0.000 2.160 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 91 G C 0.122 174.999 174.900 -0.038 0.000 1.022 91 G CA -0.263 44.810 45.100 -0.044 0.000 0.741 91 G HN 0.282 nan 8.290 nan 0.000 0.508 92 I N 1.458 122.001 120.570 -0.044 0.000 2.396 92 I HA 0.300 4.470 4.170 0.000 0.000 0.289 92 I C 1.738 177.826 176.117 -0.048 0.000 1.056 92 I CA 0.723 62.008 61.300 -0.025 0.000 1.365 92 I CB 1.263 39.246 38.000 -0.028 0.000 1.407 92 I HN 0.285 nan 8.210 nan 0.000 0.509 93 T N 0.498 115.021 114.554 -0.051 0.000 3.044 93 T HA 0.189 4.539 4.350 0.000 0.000 0.260 93 T C 0.269 174.738 174.700 -0.385 0.000 1.019 93 T CA -0.036 61.945 62.100 -0.199 0.000 0.921 93 T CB -0.222 68.504 68.868 -0.237 0.000 1.053 93 T HN 0.515 nan 8.240 nan 0.000 0.533 94 H N 0.842 119.882 119.070 -0.050 0.000 2.792 94 H HA 0.686 5.242 4.556 0.000 0.000 0.298 94 H C -1.264 174.027 175.328 -0.062 0.000 1.042 94 H CA -0.740 55.272 56.048 -0.059 0.000 1.300 94 H CB 1.385 31.178 29.762 0.051 0.000 1.431 94 H HN 0.179 nan 8.280 nan 0.000 0.496 95 L N 3.838 124.961 121.223 -0.167 0.000 2.439 95 L HA 0.444 4.784 4.340 0.000 0.000 0.270 95 L C -2.003 174.703 176.870 -0.273 0.000 0.972 95 L CA -0.662 54.117 54.840 -0.101 0.000 0.836 95 L CB 0.771 42.784 42.059 -0.075 0.000 1.255 95 L HN 0.441 nan 8.230 nan 0.000 0.404 96 Y N 3.713 124.049 120.300 0.061 0.000 2.338 96 Y HA 0.602 5.152 4.550 0.000 0.000 0.328 96 Y C 0.074 176.009 175.900 0.059 0.000 0.965 96 Y CA -0.491 57.645 58.100 0.061 0.000 1.208 96 Y CB 1.574 40.080 38.460 0.075 0.000 1.132 96 Y HN 0.547 nan 8.280 nan 0.000 0.469 97 Q N 0.578 120.471 119.800 0.154 0.000 2.240 97 Q HA 0.536 4.876 4.340 0.000 0.000 0.260 97 Q C 0.718 176.784 176.000 0.109 0.000 1.018 97 Q CA -0.461 55.412 55.803 0.118 0.000 0.898 97 Q CB 1.901 30.686 28.738 0.078 0.000 1.301 97 Q HN 0.975 nan 8.270 nan 0.000 0.469 98 G N 1.103 109.955 108.800 0.087 0.000 2.203 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 98 G C -0.096 174.849 174.900 0.075 0.000 1.012 98 G CA 0.803 45.945 45.100 0.071 0.000 0.749 98 G HN 0.397 nan 8.290 nan 0.000 0.512 99 Q N -0.026 119.828 119.800 0.090 0.000 2.394 99 Q HA 0.744 5.084 4.340 0.000 0.000 0.259 99 Q C 0.947 176.986 176.000 0.065 0.000 1.021 99 Q CA 0.081 55.934 55.803 0.084 0.000 0.805 99 Q CB 1.318 30.123 28.738 0.112 0.000 1.226 99 Q HN 0.054 nan 8.270 nan 0.000 0.476 100 S N 2.747 118.474 115.700 0.046 0.000 2.502 100 S HA 0.136 4.606 4.470 0.000 0.000 0.215 100 S C 0.238 174.849 174.600 0.018 0.000 1.009 100 S CA -0.182 58.038 58.200 0.034 0.000 0.908 100 S CB 0.231 63.448 63.200 0.027 0.000 0.801 100 S HN 0.619 nan 8.310 nan 0.000 0.505 101 N N 2.392 121.101 118.700 0.015 0.000 2.602 101 N HA 0.172 4.912 4.740 0.000 0.000 0.238 101 N C 0.512 176.020 175.510 -0.003 0.000 1.084 101 N CA 0.058 53.108 53.050 0.000 0.000 0.952 101 N CB 0.331 38.819 38.487 0.001 0.000 1.244 101 N HN 0.183 nan 8.380 nan 0.000 0.512 102 K N 2.189 122.580 120.400 -0.015 0.000 2.366 102 K HA 0.051 4.371 4.320 0.000 0.000 0.198 102 K C 1.396 177.985 176.600 -0.018 0.000 1.044 102 K CA 0.473 56.754 56.287 -0.011 0.000 0.973 102 K CB 0.329 32.831 32.500 0.003 0.000 0.767 102 K HN 0.470 nan 8.250 nan 0.000 0.475 103 L N 0.800 122.000 121.223 -0.038 0.000 2.191 103 L HA -0.166 4.174 4.340 0.000 0.000 0.212 103 L C 2.142 179.048 176.870 0.060 0.000 1.103 103 L CA 0.948 55.796 54.840 0.014 0.000 0.769 103 L CB -0.343 41.698 42.059 -0.030 0.000 0.908 103 L HN 0.162 nan 8.230 nan 0.000 0.438 104 I N -0.337 120.237 120.570 0.006 0.000 2.163 104 I HA -0.248 3.922 4.170 0.000 0.000 0.240 104 I C 2.749 178.820 176.117 -0.077 0.000 1.081 104 I CA 1.238 62.529 61.300 -0.014 0.000 1.353 104 I CB -0.372 37.626 38.000 -0.003 0.000 1.054 104 I HN 0.167 nan 8.210 nan 0.000 0.407 105 A N 0.240 122.957 122.820 -0.171 0.000 1.969 105 A HA -0.240 4.080 4.320 0.000 0.000 0.218 105 A C 2.261 179.583 177.584 -0.437 0.000 1.169 105 A CA 1.257 52.955 52.037 -0.565 0.000 0.635 105 A CB -0.990 17.527 19.000 -0.804 0.000 0.810 105 A HN 0.484 nan 8.150 nan 0.000 0.445 106 F N 0.895 120.674 119.950 -0.286 0.000 2.102 106 F HA -0.176 4.351 4.527 0.000 0.000 0.298 106 F C 2.593 178.312 175.800 -0.134 0.000 1.105 106 F CA 1.880 59.777 58.000 -0.173 0.000 1.239 106 F CB -0.131 38.797 39.000 -0.119 0.000 0.991 106 F HN 0.209 nan 8.300 nan 0.000 0.474 107 S N -0.009 115.593 115.700 -0.163 0.000 2.353 107 S HA -0.283 4.187 4.470 0.000 0.000 0.222 107 S C 1.603 176.081 174.600 -0.204 0.000 1.035 107 S CA 1.737 59.810 58.200 -0.212 0.000 1.025 107 S CB -0.631 62.526 63.200 -0.071 0.000 0.902 107 S HN 0.553 nan 8.310 nan 0.000 0.440 108 D N 0.930 121.247 120.400 -0.137 0.000 2.133 108 D HA -0.110 4.530 4.640 0.000 0.000 0.195 108 D C 1.851 178.124 176.300 -0.045 0.000 0.997 108 D CA 1.020 54.992 54.000 -0.047 0.000 0.840 108 D CB -0.205 40.624 40.800 0.048 0.000 0.947 108 D HN 0.271 nan 8.370 nan 0.000 0.452 109 L N -0.263 120.884 121.223 -0.127 0.000 2.046 109 L HA -0.145 4.195 4.340 0.000 0.000 0.208 109 L C 2.474 179.222 176.870 -0.203 0.000 1.077 109 L CA 0.687 55.452 54.840 -0.125 0.000 0.747 109 L CB -0.276 41.695 42.059 -0.146 0.000 0.896 109 L HN 0.206 nan 8.230 nan 0.000 0.432 110 L N -0.900 120.129 121.223 -0.324 0.000 2.046 110 L HA -0.193 4.147 4.340 0.000 0.000 0.208 110 L C 2.709 179.479 176.870 -0.167 0.000 1.077 110 L CA 0.985 55.651 54.840 -0.289 0.000 0.747 110 L CB -0.726 41.093 42.059 -0.400 0.000 0.896 110 L HN 0.294 nan 8.230 nan 0.000 0.432 111 E N 0.907 121.026 120.200 -0.135 0.000 2.038 111 E HA -0.230 4.120 4.350 0.000 0.000 0.195 111 E C 2.129 178.700 176.600 -0.049 0.000 1.000 111 E CA 1.427 57.782 56.400 -0.075 0.000 0.803 111 E CB -0.243 29.428 29.700 -0.049 0.000 0.750 111 E HN 0.513 nan 8.360 nan 0.000 0.448 112 K N 0.300 120.679 120.400 -0.035 0.000 2.062 112 K HA 0.022 4.342 4.320 0.000 0.000 0.205 112 K C 2.217 178.807 176.600 -0.017 0.000 1.051 112 K CA 0.686 56.975 56.287 0.004 0.000 0.941 112 K CB -0.014 32.526 32.500 0.067 0.000 0.719 112 K HN 0.071 nan 8.250 nan 0.000 0.440 113 L N 0.148 121.329 121.223 -0.070 0.000 2.592 113 L HA 0.204 4.544 4.340 0.000 0.000 0.227 113 L C 0.478 177.312 176.870 -0.061 0.000 1.127 113 L CA -0.134 54.659 54.840 -0.077 0.000 0.884 113 L CB 0.017 41.992 42.059 -0.139 0.000 1.065 113 L HN 0.121 nan 8.230 nan 0.000 0.457 114 A N 1.240 124.023 122.820 -0.062 0.000 2.687 114 A HA -0.244 4.076 4.320 0.000 0.000 0.299 114 A C -0.013 177.536 177.584 -0.058 0.000 1.497 114 A CA 0.763 52.767 52.037 -0.054 0.000 0.751 114 A CB -2.121 16.858 19.000 -0.034 0.000 1.048 114 A HN 0.444 nan 8.150 nan 0.000 0.464 115 I N -0.480 120.042 120.570 -0.080 0.000 2.530 115 I HA 0.701 4.871 4.170 0.000 0.000 0.297 115 I C 0.504 176.575 176.117 -0.078 0.000 1.011 115 I CA -0.387 60.870 61.300 -0.072 0.000 1.107 115 I CB 1.756 39.711 38.000 -0.075 0.000 1.285 115 I HN 0.733 nan 8.210 nan 0.000 0.436 116 A N 8.629 131.421 122.820 -0.047 0.000 2.371 116 A HA 0.492 4.812 4.320 0.000 0.000 0.257 116 A C -1.815 175.763 177.584 -0.009 0.000 1.089 116 A CA -1.299 50.718 52.037 -0.032 0.000 0.794 116 A CB -0.061 18.930 19.000 -0.015 0.000 1.029 116 A HN 0.658 nan 8.150 nan 0.000 0.488 117 P HA -0.232 nan 4.420 nan 0.000 0.217 117 P C 0.999 178.352 177.300 0.089 0.000 1.148 117 P CA 1.657 64.824 63.100 0.111 0.000 0.828 117 P CB 0.062 31.847 31.700 0.141 0.000 0.783 118 E N -0.303 119.924 120.200 0.046 0.000 2.347 118 E HA -0.125 4.225 4.350 0.000 0.000 0.196 118 E C 0.945 177.564 176.600 0.032 0.000 1.008 118 E CA 0.755 57.175 56.400 0.035 0.000 0.852 118 E CB -0.992 28.720 29.700 0.021 0.000 0.783 118 E HN 0.285 nan 8.360 nan 0.000 0.505 119 N N 1.014 119.731 118.700 0.029 0.000 2.314 119 N HA 0.096 4.836 4.740 0.000 0.000 0.200 119 N C -0.539 174.991 175.510 0.034 0.000 1.135 119 N CA 0.100 53.163 53.050 0.021 0.000 0.835 119 N CB 1.250 39.740 38.487 0.005 0.000 0.989 119 N HN -0.008 nan 8.380 nan 0.000 0.478 120 V N 0.727 120.681 119.914 0.066 0.000 2.555 120 V HA 0.673 4.793 4.120 0.000 0.000 0.302 120 V C -0.069 176.090 176.094 0.109 0.000 1.038 120 V CA -1.045 61.316 62.300 0.102 0.000 0.887 120 V CB 1.714 33.648 31.823 0.186 0.000 0.991 120 V HN 0.082 nan 8.190 nan 0.000 0.434 121 A N 4.011 126.893 122.820 0.103 0.000 2.337 121 A HA 0.892 5.212 4.320 0.000 0.000 0.331 121 A C -1.525 176.157 177.584 0.163 0.000 1.137 121 A CA -0.598 51.506 52.037 0.112 0.000 0.807 121 A CB 1.336 20.378 19.000 0.069 0.000 1.250 121 A HN 0.938 nan 8.150 nan 0.000 0.468 122 Y N 0.787 121.104 120.300 0.029 0.000 2.433 122 Y HA 0.515 5.065 4.550 0.000 0.000 0.337 122 Y C -1.314 174.610 175.900 0.041 0.000 1.026 122 Y CA -0.687 57.426 58.100 0.022 0.000 1.037 122 Y CB 2.016 40.454 38.460 -0.036 0.000 1.245 122 Y HN 0.512 nan 8.280 nan 0.000 0.443 123 V N 5.878 125.773 119.914 -0.032 0.000 2.384 123 V HA 0.823 4.943 4.120 0.000 0.000 0.287 123 V C 0.198 176.368 176.094 0.126 0.000 1.020 123 V CA -0.074 62.279 62.300 0.087 0.000 0.850 123 V CB 0.940 32.771 31.823 0.013 0.000 0.987 123 V HN 0.931 nan 8.190 nan 0.000 0.436 124 G N 2.356 111.328 108.800 0.287 0.000 2.818 124 G HA2 0.670 4.630 3.960 0.000 0.000 0.286 124 G HA3 0.670 4.630 3.960 0.000 0.000 0.286 124 G C -0.244 174.756 174.900 0.167 0.000 1.364 124 G CA 0.180 45.456 45.100 0.295 0.000 0.938 124 G HN 0.641 nan 8.290 nan 0.000 0.490 125 D N -1.829 118.657 120.400 0.143 0.000 2.410 125 D HA 0.099 4.739 4.640 0.000 0.000 0.275 125 D C -0.872 175.490 176.300 0.102 0.000 1.152 125 D CA 0.066 54.126 54.000 0.101 0.000 0.825 125 D CB 1.143 41.989 40.800 0.077 0.000 1.312 125 D HN 0.235 nan 8.370 nan 0.000 0.532 126 D N 0.065 120.524 120.400 0.097 0.000 2.552 126 D HA 0.335 4.975 4.640 0.000 0.000 0.239 126 D C 1.442 177.764 176.300 0.036 0.000 1.139 126 D CA -0.666 53.365 54.000 0.053 0.000 0.914 126 D CB 2.363 43.179 40.800 0.027 0.000 1.461 126 D HN -0.146 nan 8.370 nan 0.000 0.462 127 L N 1.344 122.542 121.223 -0.042 0.000 2.261 127 L HA -0.101 4.239 4.340 0.000 0.000 0.216 127 L C 2.260 179.157 176.870 0.045 0.000 1.114 127 L CA 0.566 55.395 54.840 -0.018 0.000 0.777 127 L CB -0.297 41.694 42.059 -0.114 0.000 0.910 127 L HN 0.457 nan 8.230 nan 0.000 0.440 128 I N 0.016 120.598 120.570 0.021 0.000 2.454 128 I HA -0.269 3.901 4.170 0.000 0.000 0.254 128 I C 1.863 177.990 176.117 0.016 0.000 1.156 128 I CA 1.520 62.833 61.300 0.022 0.000 1.433 128 I CB -0.265 37.747 38.000 0.020 0.000 1.082 128 I HN 0.224 nan 8.210 nan 0.000 0.432 129 D N -0.598 119.830 120.400 0.047 0.000 2.317 129 D HA -0.199 4.442 4.640 0.000 0.000 0.211 129 D C 1.735 177.938 176.300 -0.162 0.000 0.966 129 D CA 0.551 54.541 54.000 -0.016 0.000 0.876 129 D CB -0.293 40.608 40.800 0.168 0.000 0.927 129 D HN 0.599 nan 8.370 nan 0.000 0.519 130 W N 2.118 123.297 121.300 -0.202 0.000 2.379 130 W HA -0.100 4.560 4.660 0.000 0.000 0.307 130 W C -1.228 175.137 176.519 -0.256 0.000 1.200 130 W CA 0.765 57.985 57.345 -0.208 0.000 1.297 130 W CB -0.975 28.409 29.460 -0.127 0.000 1.140 130 W HN -0.016 nan 8.180 nan 0.000 0.507 131 P HA -0.212 nan 4.420 nan 0.000 0.217 131 P C 1.667 178.563 177.300 -0.674 0.000 1.148 131 P CA 1.972 64.761 63.100 -0.518 0.000 0.834 131 P CB -0.204 31.340 31.700 -0.260 0.000 0.783 132 V N -1.819 117.651 119.914 -0.741 0.000 2.500 132 V HA -0.103 4.017 4.120 0.000 0.000 0.243 132 V C 2.316 177.798 176.094 -1.021 0.000 1.039 132 V CA 1.408 63.117 62.300 -0.985 0.000 1.053 132 V CB -0.981 30.238 31.823 -1.008 0.000 0.695 132 V HN 0.063 nan 8.190 nan 0.000 0.463 133 M N -0.067 118.949 119.600 -0.974 0.000 2.213 133 M HA -0.213 4.267 4.480 0.000 0.000 0.263 133 M C 2.186 178.007 176.300 -0.798 0.000 1.062 133 M CA 1.782 56.668 55.300 -0.691 0.000 1.105 133 M CB -0.414 31.995 32.600 -0.318 0.000 1.385 133 M HN 0.382 nan 8.290 nan 0.000 0.417 134 E N 0.715 120.098 120.200 -1.362 0.000 2.204 134 E HA -0.202 4.148 4.350 0.000 0.000 0.195 134 E C 1.491 177.750 176.600 -0.568 0.000 0.990 134 E CA 1.085 56.729 56.400 -1.260 0.000 0.821 134 E CB 0.216 29.081 29.700 -1.392 0.000 0.750 134 E HN 0.496 nan 8.360 nan 0.000 0.477 135 K N 0.240 120.329 120.400 -0.520 0.000 2.348 135 K HA 0.075 4.395 4.320 0.000 0.000 0.194 135 K C 0.956 177.466 176.600 -0.150 0.000 1.052 135 K CA 0.415 56.528 56.287 -0.290 0.000 1.004 135 K CB 0.930 33.264 32.500 -0.278 0.000 0.873 135 K HN 0.044 nan 8.250 nan 0.000 0.523 136 V N -1.342 118.457 119.914 -0.191 0.000 3.264 136 V HA 0.287 4.407 4.120 0.000 0.000 0.304 136 V C 1.369 177.463 176.094 -0.000 0.000 1.086 136 V CA 0.016 62.302 62.300 -0.023 0.000 1.090 136 V CB 0.974 32.801 31.823 0.006 0.000 1.112 136 V HN 0.207 nan 8.190 nan 0.000 0.472 137 G N 0.814 109.638 108.800 0.041 0.000 2.421 137 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 137 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 137 G C 0.245 175.171 174.900 0.042 0.000 1.143 137 G CA 0.934 46.055 45.100 0.036 0.000 0.784 137 G HN 0.777 nan 8.290 nan 0.000 0.541 138 L N 1.610 122.867 121.223 0.057 0.000 2.446 138 L HA 0.540 4.881 4.340 0.000 0.000 0.268 138 L C -0.245 176.689 176.870 0.106 0.000 0.975 138 L CA -0.838 54.047 54.840 0.075 0.000 0.848 138 L CB 2.002 44.098 42.059 0.061 0.000 1.225 138 L HN 0.026 nan 8.230 nan 0.000 0.410 139 S N 4.026 119.800 115.700 0.123 0.000 2.457 139 S HA 0.856 5.326 4.470 0.000 0.000 0.289 139 S C -0.499 174.220 174.600 0.199 0.000 1.163 139 S CA -0.651 57.644 58.200 0.159 0.000 1.078 139 S CB 1.518 64.822 63.200 0.174 0.000 0.987 139 S HN 0.385 nan 8.310 nan 0.000 0.482 140 V N 2.196 122.240 119.914 0.217 0.000 2.540 140 V HA 0.813 4.933 4.120 0.000 0.000 0.302 140 V C 0.141 176.334 176.094 0.165 0.000 1.035 140 V CA -0.775 61.643 62.300 0.198 0.000 0.873 140 V CB 1.424 33.369 31.823 0.203 0.000 0.992 140 V HN 1.176 nan 8.190 nan 0.000 0.428 141 A N 4.080 126.956 122.820 0.092 0.000 2.318 141 A HA 0.823 5.143 4.320 0.000 0.000 0.324 141 A C -0.104 177.481 177.584 0.002 0.000 1.170 141 A CA -0.593 51.480 52.037 0.060 0.000 0.810 141 A CB 1.418 20.437 19.000 0.030 0.000 1.198 141 A HN 1.396 nan 8.150 nan 0.000 0.484 142 V N 0.687 120.612 119.914 0.019 0.000 3.139 142 V HA 0.415 4.535 4.120 0.000 0.000 0.307 142 V C 1.491 177.562 176.094 -0.039 0.000 1.095 142 V CA 0.415 62.709 62.300 -0.010 0.000 1.160 142 V CB -0.001 31.830 31.823 0.013 0.000 1.003 142 V HN 1.490 nan 8.190 nan 0.000 0.489 143 A N 2.277 125.064 122.820 -0.055 0.000 1.948 143 A HA -0.175 4.145 4.320 0.000 0.000 0.220 143 A C 1.478 179.035 177.584 -0.045 0.000 1.177 143 A CA 1.971 53.970 52.037 -0.063 0.000 0.636 143 A CB -0.800 18.171 19.000 -0.050 0.000 0.815 143 A HN 1.222 nan 8.150 nan 0.000 0.449 144 D N -0.824 119.560 120.400 -0.027 0.000 2.738 144 D HA 0.507 5.147 4.640 0.000 0.000 0.246 144 D C 0.329 176.621 176.300 -0.013 0.000 1.270 144 D CA 0.269 54.254 54.000 -0.025 0.000 0.833 144 D CB -0.607 40.182 40.800 -0.019 0.000 1.040 144 D HN 0.380 nan 8.370 nan 0.000 0.487 145 A N 0.509 123.326 122.820 -0.005 0.000 2.366 145 A HA 0.086 4.406 4.320 0.000 0.000 0.250 145 A C 0.475 178.075 177.584 0.027 0.000 1.099 145 A CA -0.349 51.704 52.037 0.028 0.000 0.794 145 A CB -0.051 18.970 19.000 0.036 0.000 1.056 145 A HN 0.544 nan 8.150 nan 0.000 0.499 146 H N 0.896 119.955 119.070 -0.018 0.000 3.094 146 H HA 0.011 4.567 4.556 0.000 0.000 0.320 146 H C -1.591 173.710 175.328 -0.045 0.000 1.000 146 H CA -0.689 55.342 56.048 -0.028 0.000 1.413 146 H CB 0.711 30.458 29.762 -0.025 0.000 1.405 146 H HN 0.232 nan 8.280 nan 0.000 0.586 147 P HA -0.179 nan 4.420 nan 0.000 0.217 147 P C 1.613 178.867 177.300 -0.076 0.000 1.148 147 P CA 1.237 64.198 63.100 -0.231 0.000 0.834 147 P CB 0.168 31.680 31.700 -0.313 0.000 0.783 148 L N -2.339 118.950 121.223 0.111 0.000 2.418 148 L HA -0.024 4.316 4.340 0.000 0.000 0.218 148 L C 2.113 178.961 176.870 -0.038 0.000 1.125 148 L CA 0.374 55.263 54.840 0.081 0.000 0.835 148 L CB -0.419 41.730 42.059 0.151 0.000 0.953 148 L HN 0.005 nan 8.230 nan 0.000 0.454 149 L N -0.363 120.864 121.223 0.006 0.000 2.307 149 L HA -0.000 4.340 4.340 0.000 0.000 0.211 149 L C 2.167 178.972 176.870 -0.110 0.000 1.099 149 L CA 1.253 56.039 54.840 -0.091 0.000 0.816 149 L CB -0.066 41.999 42.059 0.009 0.000 0.952 149 L HN 0.059 nan 8.230 nan 0.000 0.455 150 I N 0.672 121.200 120.570 -0.069 0.000 2.151 150 I HA -0.230 3.940 4.170 0.000 0.000 0.243 150 I C -0.376 175.684 176.117 -0.095 0.000 1.080 150 I CA 1.390 62.647 61.300 -0.073 0.000 1.339 150 I CB -1.464 36.494 38.000 -0.070 0.000 1.039 150 I HN 0.290 nan 8.210 nan 0.000 0.409 151 P HA -0.068 nan 4.420 nan 0.000 0.226 151 P C 1.216 178.431 177.300 -0.141 0.000 1.153 151 P CA 1.125 64.157 63.100 -0.113 0.000 0.777 151 P CB -0.057 31.575 31.700 -0.113 0.000 0.794 152 R N -0.527 119.828 120.500 -0.242 0.000 2.200 152 R HA 0.254 4.594 4.340 0.000 0.000 0.208 152 R C 0.949 177.205 176.300 -0.074 0.000 1.033 152 R CA 0.128 56.011 56.100 -0.362 0.000 1.000 152 R CB -0.181 29.475 30.300 -1.075 0.000 0.906 152 R HN 0.107 nan 8.270 nan 0.000 0.462 153 A N 1.277 124.098 122.820 0.001 0.000 2.354 153 A HA 0.110 4.430 4.320 0.000 0.000 0.269 153 A C 0.137 177.789 177.584 0.113 0.000 1.109 153 A CA -0.612 51.502 52.037 0.128 0.000 0.800 153 A CB 0.542 19.605 19.000 0.106 0.000 1.045 153 A HN 0.014 nan 8.150 nan 0.000 0.489 154 D N -0.387 120.107 120.400 0.156 0.000 2.123 154 D HA -0.108 4.532 4.640 0.000 0.000 0.196 154 D C -0.139 176.280 176.300 0.199 0.000 0.992 154 D CA 2.218 56.309 54.000 0.152 0.000 0.833 154 D CB -0.050 40.838 40.800 0.147 0.000 0.954 154 D HN 0.565 nan 8.370 nan 0.000 0.455 155 Y N -0.169 120.160 120.300 0.048 0.000 2.457 155 Y HA 0.399 4.949 4.550 0.000 0.000 0.343 155 Y C -1.293 174.622 175.900 0.026 0.000 0.994 155 Y CA -0.998 57.120 58.100 0.031 0.000 1.031 155 Y CB 1.637 40.111 38.460 0.025 0.000 1.246 155 Y HN -0.385 nan 8.280 nan 0.000 0.449 156 V N 5.459 124.969 119.914 -0.673 0.000 2.384 156 V HA 0.332 4.452 4.120 0.000 0.000 0.287 156 V C 0.061 175.629 176.094 -0.877 0.000 1.020 156 V CA -0.641 61.337 62.300 -0.537 0.000 0.850 156 V CB 1.484 33.130 31.823 -0.294 0.000 0.987 156 V HN 0.906 nan 8.190 nan 0.000 0.436 157 T N 2.584 116.841 114.554 -0.495 0.000 2.855 157 T HA 0.185 4.535 4.350 0.000 0.000 0.314 157 T C 0.976 175.543 174.700 -0.222 0.000 1.077 157 T CA -0.162 61.748 62.100 -0.317 0.000 1.095 157 T CB 0.918 69.721 68.868 -0.110 0.000 0.987 157 T HN 0.523 nan 8.240 nan 0.000 0.546 158 R N 0.389 120.813 120.500 -0.126 0.000 2.161 158 R HA 0.308 4.648 4.340 0.000 0.000 0.213 158 R C 0.465 176.762 176.300 -0.005 0.000 1.055 158 R CA 0.484 56.566 56.100 -0.030 0.000 0.996 158 R CB -0.031 30.320 30.300 0.085 0.000 0.901 158 R HN 0.603 nan 8.270 nan 0.000 0.456 159 I N 0.793 121.348 120.570 -0.026 0.000 2.385 159 I HA 0.318 4.488 4.170 0.000 0.000 0.294 159 I C 0.520 176.634 176.117 -0.004 0.000 0.988 159 I CA -1.331 59.976 61.300 0.012 0.000 1.265 159 I CB 1.083 39.105 38.000 0.037 0.000 1.388 159 I HN 0.053 nan 8.210 nan 0.000 0.480 160 A N 4.447 127.273 122.820 0.011 0.000 2.386 160 A HA 0.513 4.833 4.320 0.000 0.000 0.246 160 A C 0.806 178.400 177.584 0.016 0.000 1.089 160 A CA -0.041 52.000 52.037 0.007 0.000 0.790 160 A CB -0.098 18.908 19.000 0.010 0.000 1.042 160 A HN 0.903 nan 8.150 nan 0.000 0.497 161 G N -0.942 107.867 108.800 0.016 0.000 2.305 161 G HA2 0.500 4.460 3.960 0.000 0.000 0.243 161 G HA3 0.500 4.460 3.960 0.000 0.000 0.243 161 G C 1.213 176.132 174.900 0.032 0.000 1.288 161 G CA 0.516 45.632 45.100 0.026 0.000 0.901 161 G HN 2.317 nan 8.290 nan 0.000 0.516 162 G N 2.063 110.892 108.800 0.047 0.000 2.184 162 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 162 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 162 G C 1.283 176.218 174.900 0.058 0.000 0.975 162 G CA 0.576 45.709 45.100 0.055 0.000 0.642 162 G HN 0.692 nan 8.290 nan 0.000 0.536 163 R N -0.238 120.295 120.500 0.054 0.000 2.437 163 R HA 0.412 4.752 4.340 0.000 0.000 0.257 163 R C 1.589 177.933 176.300 0.074 0.000 0.927 163 R CA 0.928 57.064 56.100 0.059 0.000 1.078 163 R CB 0.469 30.798 30.300 0.048 0.000 1.161 163 R HN 1.388 nan 8.270 nan 0.000 0.529 164 G N 0.096 108.941 108.800 0.075 0.000 2.157 164 G HA2 -0.159 3.801 3.960 0.000 0.000 0.114 164 G HA3 -0.159 3.801 3.960 0.000 0.000 0.114 164 G C 0.733 175.665 174.900 0.053 0.000 1.041 164 G CA 0.107 45.261 45.100 0.089 0.000 0.714 164 G HN 0.290 nan 8.290 nan 0.000 0.492 165 A N -0.450 122.388 122.820 0.030 0.000 1.897 165 A HA 0.349 4.669 4.320 0.000 0.000 0.215 165 A C 2.495 180.079 177.584 -0.000 0.000 1.181 165 A CA 2.388 54.421 52.037 -0.006 0.000 0.620 165 A CB -0.297 18.707 19.000 0.006 0.000 0.821 165 A HN 1.039 nan 8.150 nan 0.000 0.443 166 V N 0.255 120.187 119.914 0.031 0.000 2.358 166 V HA -0.220 3.900 4.120 0.000 0.000 0.246 166 V C 2.667 178.784 176.094 0.038 0.000 1.047 166 V CA 2.279 64.599 62.300 0.033 0.000 1.035 166 V CB -0.813 31.036 31.823 0.044 0.000 0.658 166 V HN 0.642 nan 8.190 nan 0.000 0.452 167 R N 0.925 121.465 120.500 0.066 0.000 2.091 167 R HA -0.209 4.131 4.340 0.000 0.000 0.238 167 R C 2.206 178.563 176.300 0.095 0.000 1.136 167 R CA 2.228 58.392 56.100 0.107 0.000 0.959 167 R CB -0.697 29.697 30.300 0.156 0.000 0.856 167 R HN 0.670 nan 8.270 nan 0.000 0.437 168 E N -0.580 119.606 120.200 -0.023 0.000 2.058 168 E HA -0.160 4.190 4.350 0.000 0.000 0.194 168 E C 1.729 178.253 176.600 -0.127 0.000 0.997 168 E CA 1.839 58.053 56.400 -0.310 0.000 0.801 168 E CB 0.015 29.292 29.700 -0.705 0.000 0.746 168 E HN 0.228 nan 8.360 nan 0.000 0.450 169 V N 0.676 120.561 119.914 -0.048 0.000 2.295 169 V HA -0.333 3.787 4.120 0.000 0.000 0.246 169 V C 2.628 178.721 176.094 -0.002 0.000 1.049 169 V CA 1.683 63.977 62.300 -0.011 0.000 1.024 169 V CB -0.606 31.231 31.823 0.024 0.000 0.648 169 V HN 0.541 nan 8.190 nan 0.000 0.447 170 C N 0.214 119.526 119.300 0.019 0.000 2.413 170 C HA -0.192 4.268 4.460 0.000 0.000 0.276 170 C C 2.571 177.587 174.990 0.044 0.000 1.236 170 C CA 1.094 60.127 59.018 0.026 0.000 1.735 170 C CB -1.130 26.630 27.740 0.033 0.000 2.031 170 C HN 0.605 nan 8.230 nan 0.000 0.474 171 D N 0.477 120.931 120.400 0.089 0.000 2.123 171 D HA -0.126 4.514 4.640 0.000 0.000 0.196 171 D C 1.908 178.258 176.300 0.084 0.000 0.992 171 D CA 1.030 55.110 54.000 0.133 0.000 0.833 171 D CB -0.630 40.343 40.800 0.288 0.000 0.954 171 D HN 0.374 nan 8.370 nan 0.000 0.455 172 L N 0.740 121.983 121.223 0.035 0.000 2.017 172 L HA -0.129 4.211 4.340 0.000 0.000 0.208 172 L C 2.215 179.061 176.870 -0.039 0.000 1.073 172 L CA 1.434 56.250 54.840 -0.039 0.000 0.745 172 L CB -0.595 41.362 42.059 -0.170 0.000 0.894 172 L HN 0.016 nan 8.230 nan 0.000 0.432 173 L N -1.231 119.976 121.223 -0.028 0.000 2.017 173 L HA -0.241 4.099 4.340 0.000 0.000 0.208 173 L C 2.560 179.425 176.870 -0.008 0.000 1.073 173 L CA 1.451 56.279 54.840 -0.020 0.000 0.745 173 L CB -0.673 41.379 42.059 -0.012 0.000 0.894 173 L HN 0.321 nan 8.230 nan 0.000 0.432 174 L N -0.654 120.571 121.223 0.004 0.000 2.093 174 L HA -0.225 4.115 4.340 0.000 0.000 0.208 174 L C 2.574 179.450 176.870 0.011 0.000 1.085 174 L CA 0.763 55.608 54.840 0.008 0.000 0.755 174 L CB -0.458 41.611 42.059 0.016 0.000 0.904 174 L HN 0.244 nan 8.230 nan 0.000 0.435 175 L N 0.327 121.560 121.223 0.017 0.000 2.083 175 L HA -0.116 4.224 4.340 0.000 0.000 0.209 175 L C 2.573 179.445 176.870 0.004 0.000 1.083 175 L CA 1.810 56.659 54.840 0.015 0.000 0.752 175 L CB -0.501 41.572 42.059 0.024 0.000 0.899 175 L HN 0.136 nan 8.230 nan 0.000 0.433 176 A N -1.444 121.372 122.820 -0.006 0.000 2.121 176 A HA -0.152 4.168 4.320 0.000 0.000 0.218 176 A C 2.002 179.582 177.584 -0.006 0.000 1.154 176 A CA 1.480 53.510 52.037 -0.011 0.000 0.679 176 A CB -0.360 18.626 19.000 -0.023 0.000 0.795 176 A HN 0.694 nan 8.150 nan 0.000 0.458 177 Q N -1.775 118.023 119.800 -0.003 0.000 2.194 177 Q HA 0.307 4.647 4.340 0.000 0.000 0.214 177 Q C 0.764 176.764 176.000 0.000 0.000 0.838 177 Q CA 0.192 55.994 55.803 -0.002 0.000 0.972 177 Q CB 0.600 29.336 28.738 -0.004 0.000 1.131 177 Q HN 0.765 nan 8.270 nan 0.000 0.498 178 G N 2.051 110.852 108.800 0.003 0.000 2.221 178 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 178 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 178 G C 0.464 175.367 174.900 0.005 0.000 1.041 178 G CA 0.737 45.840 45.100 0.005 0.000 0.807 178 G HN 0.316 nan 8.290 nan 0.000 0.502 179 K N -1.279 119.125 120.400 0.006 0.000 2.402 179 K HA 0.371 4.691 4.320 0.000 0.000 0.204 179 K C 2.070 178.677 176.600 0.012 0.000 1.056 179 K CA -0.015 56.275 56.287 0.005 0.000 1.069 179 K CB 0.343 32.843 32.500 -0.001 0.000 0.888 179 K HN 0.232 nan 8.250 nan 0.000 0.546 180 L N 1.846 123.081 121.223 0.019 0.000 2.056 180 L HA -0.121 4.219 4.340 0.000 0.000 0.207 180 L C 1.132 178.025 176.870 0.039 0.000 1.078 180 L CA 2.033 56.893 54.840 0.033 0.000 0.749 180 L CB -0.159 41.923 42.059 0.039 0.000 0.901 180 L HN 0.065 nan 8.230 nan 0.000 0.433 181 D N -0.310 120.108 120.400 0.030 0.000 2.144 181 D HA -0.144 4.496 4.640 0.000 0.000 0.199 181 D C 1.763 178.082 176.300 0.033 0.000 0.984 181 D CA 1.210 55.227 54.000 0.029 0.000 0.834 181 D CB 0.002 40.813 40.800 0.020 0.000 0.955 181 D HN 0.451 nan 8.370 nan 0.000 0.465 182 E N 0.023 120.239 120.200 0.026 0.000 2.481 182 E HA 0.261 4.611 4.350 0.000 0.000 0.198 182 E C 0.821 177.433 176.600 0.020 0.000 1.027 182 E CA -0.128 56.285 56.400 0.022 0.000 0.900 182 E CB 0.288 29.996 29.700 0.013 0.000 0.993 182 E HN 0.126 nan 8.360 nan 0.000 0.482 183 A N 0.000 122.833 122.820 0.021 0.000 2.254 183 A HA 0.000 4.320 4.320 0.000 0.000 0.244 183 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 183 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486