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 1eav_1_H DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.866 174.900 -0.056 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 4 P HA 0.323 nan 4.420 nan 0.000 0.263 4 P C 0.405 177.649 177.300 -0.094 0.000 1.195 4 P CA 0.334 63.398 63.100 -0.059 0.000 0.762 4 P CB 1.784 33.462 31.700 -0.037 0.000 0.799 5 E N 2.199 122.301 120.200 -0.164 0.000 2.033 5 E HA -0.091 4.259 4.350 0.000 0.000 0.189 5 E C -0.278 176.148 176.600 -0.290 0.000 0.979 5 E CA 0.512 56.735 56.400 -0.294 0.000 0.802 5 E CB 0.015 29.421 29.700 -0.489 0.000 0.763 5 E HN 0.562 nan 8.360 nan 0.000 0.449 6 Y N 1.322 121.612 120.300 -0.015 0.000 2.404 6 Y HA 0.246 4.796 4.550 0.000 0.000 0.344 6 Y C -0.235 175.646 175.900 -0.031 0.000 0.970 6 Y CA -0.928 57.161 58.100 -0.018 0.000 1.180 6 Y CB 1.112 39.565 38.460 -0.011 0.000 1.138 6 Y HN -0.232 nan 8.280 nan 0.000 0.510 7 K N 3.772 124.253 120.400 0.134 0.000 2.316 7 K HA 0.373 4.693 4.320 0.000 0.000 0.289 7 K C -0.804 175.795 176.600 -0.001 0.000 1.070 7 K CA -0.338 55.966 56.287 0.028 0.000 0.928 7 K CB 0.965 33.459 32.500 -0.011 0.000 1.039 7 K HN 0.354 nan 8.250 nan 0.000 0.480 8 V N 1.911 121.804 119.914 -0.035 0.000 2.667 8 V HA 0.698 4.818 4.120 0.000 0.000 0.308 8 V C -0.329 175.672 176.094 -0.155 0.000 1.048 8 V CA -0.909 61.354 62.300 -0.061 0.000 0.928 8 V CB 1.672 33.480 31.823 -0.024 0.000 1.004 8 V HN 0.872 nan 8.190 nan 0.000 0.444 9 A N 4.613 127.318 122.820 -0.191 0.000 2.455 9 A HA 0.880 5.200 4.320 0.000 0.000 0.300 9 A C -1.157 176.352 177.584 -0.125 0.000 1.040 9 A CA -0.482 51.325 52.037 -0.383 0.000 0.697 9 A CB 1.327 19.723 19.000 -1.007 0.000 1.265 9 A HN 0.698 nan 8.150 nan 0.000 0.407 10 I N 2.573 123.117 120.570 -0.043 0.000 2.418 10 I HA 0.336 4.506 4.170 0.000 0.000 0.287 10 I C -1.157 175.134 176.117 0.290 0.000 1.008 10 I CA -0.724 60.653 61.300 0.128 0.000 1.104 10 I CB 1.772 39.809 38.000 0.061 0.000 1.264 10 I HN 0.576 nan 8.210 nan 0.000 0.438 11 L N 6.561 127.964 121.223 0.300 0.000 2.287 11 L HA 0.495 4.835 4.340 0.000 0.000 0.287 11 L C -0.207 176.730 176.870 0.112 0.000 1.022 11 L CA 0.288 55.269 54.840 0.236 0.000 0.814 11 L CB 1.598 43.736 42.059 0.132 0.000 1.217 11 L HN 0.465 nan 8.230 nan 0.000 0.420 12 T N 4.580 119.187 114.554 0.088 0.000 2.799 12 T HA 0.561 4.911 4.350 0.000 0.000 0.286 12 T C -0.636 174.082 174.700 0.029 0.000 0.973 12 T CA -0.256 61.877 62.100 0.055 0.000 1.035 12 T CB 1.121 70.020 68.868 0.051 0.000 0.932 12 T HN 0.368 nan 8.240 nan 0.000 0.469 13 V N 3.556 123.483 119.914 0.021 0.000 2.378 13 V HA 0.767 4.887 4.120 0.000 0.000 0.288 13 V C -0.167 175.932 176.094 0.008 0.000 1.016 13 V CA -0.463 61.842 62.300 0.007 0.000 0.840 13 V CB 1.432 33.257 31.823 0.002 0.000 0.994 13 V HN 0.928 nan 8.190 nan 0.000 0.431 14 S N 2.993 118.696 115.700 0.004 0.000 2.546 14 S HA 0.192 4.662 4.470 0.000 0.000 0.303 14 S C 0.165 174.766 174.600 0.002 0.000 1.067 14 S CA -0.629 57.574 58.200 0.006 0.000 0.944 14 S CB 1.289 64.494 63.200 0.010 0.000 1.155 14 S HN 0.688 nan 8.310 nan 0.000 0.449 15 D N 3.149 123.550 120.400 0.001 0.000 2.116 15 D HA -0.092 4.548 4.640 0.000 0.000 0.193 15 D C 1.839 178.140 176.300 0.002 0.000 0.998 15 D CA 2.081 56.081 54.000 -0.000 0.000 0.836 15 D CB -0.473 40.327 40.800 -0.000 0.000 0.951 15 D HN 0.664 nan 8.370 nan 0.000 0.449 16 T N 0.676 115.232 114.554 0.003 0.000 2.607 16 T HA -0.139 4.211 4.350 0.000 0.000 0.267 16 T C 2.216 176.919 174.700 0.005 0.000 1.049 16 T CA 1.356 63.458 62.100 0.003 0.000 1.162 16 T CB -0.471 68.399 68.868 0.004 0.000 0.863 16 T HN -0.032 nan 8.240 nan 0.000 0.424 17 V N 1.139 121.057 119.914 0.006 0.000 2.427 17 V HA -0.128 3.992 4.120 0.000 0.000 0.248 17 V C 2.666 178.765 176.094 0.008 0.000 1.051 17 V CA 1.959 64.264 62.300 0.009 0.000 1.048 17 V CB -0.655 31.176 31.823 0.012 0.000 0.666 17 V HN 0.552 nan 8.190 nan 0.000 0.456 18 S N 0.192 115.895 115.700 0.006 0.000 2.428 18 S HA -0.017 4.453 4.470 0.000 0.000 0.230 18 S C 1.878 176.480 174.600 0.003 0.000 1.014 18 S CA 1.144 59.346 58.200 0.004 0.000 0.957 18 S CB -0.150 63.049 63.200 -0.001 0.000 0.784 18 S HN 0.575 nan 8.310 nan 0.000 0.499 19 A N -0.121 122.701 122.820 0.002 0.000 2.208 19 A HA 0.507 4.827 4.320 0.000 0.000 0.209 19 A C 1.735 179.321 177.584 0.003 0.000 1.161 19 A CA 0.808 52.846 52.037 0.002 0.000 0.782 19 A CB -1.083 17.917 19.000 0.001 0.000 0.816 19 A HN 1.404 nan 8.150 nan 0.000 0.477 20 G N -1.934 106.869 108.800 0.005 0.000 2.162 20 G HA2 -0.100 3.860 3.960 0.000 0.000 0.260 20 G HA3 -0.100 3.860 3.960 0.000 0.000 0.260 20 G C 0.953 175.855 174.900 0.005 0.000 0.976 20 G CA 0.628 45.731 45.100 0.006 0.000 0.655 20 G HN 1.472 nan 8.290 nan 0.000 0.533 21 A N -0.430 122.392 122.820 0.004 0.000 2.238 21 A HA 0.659 4.979 4.320 0.000 0.000 0.208 21 A C 1.434 179.020 177.584 0.003 0.000 1.177 21 A CA 1.458 53.497 52.037 0.003 0.000 0.804 21 A CB -0.027 18.974 19.000 0.002 0.000 0.823 21 A HN 2.175 nan 8.150 nan 0.000 0.482 22 G N -1.029 107.774 108.800 0.004 0.000 2.451 22 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 22 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 22 G C -3.435 171.469 174.900 0.006 0.000 1.427 22 G CA -0.391 44.712 45.100 0.004 0.000 0.792 22 G HN 0.039 nan 8.290 nan 0.000 0.498 23 P HA 0.509 nan 4.420 nan 0.000 0.307 23 P C -1.592 175.714 177.300 0.011 0.000 1.307 23 P CA -0.407 62.698 63.100 0.009 0.000 0.814 23 P CB 2.423 34.128 31.700 0.008 0.000 1.311 24 D N 0.002 120.410 120.400 0.013 0.000 2.392 24 D HA 0.188 4.828 4.640 0.000 0.000 0.228 24 D C 0.686 176.995 176.300 0.015 0.000 1.074 24 D CA -0.338 53.672 54.000 0.016 0.000 0.838 24 D CB 0.764 41.577 40.800 0.022 0.000 1.067 24 D HN 0.185 nan 8.370 nan 0.000 0.511 25 R N 1.594 122.101 120.500 0.013 0.000 2.290 25 R HA 0.048 4.388 4.340 0.000 0.000 0.197 25 R C 1.657 177.965 176.300 0.013 0.000 0.913 25 R CA 0.312 56.419 56.100 0.011 0.000 1.040 25 R CB 0.370 30.674 30.300 0.007 0.000 0.992 25 R HN 0.379 nan 8.270 nan 0.000 0.500 26 S N -0.261 115.448 115.700 0.017 0.000 2.460 26 S HA 0.057 4.527 4.470 0.000 0.000 0.226 26 S C 2.175 176.789 174.600 0.023 0.000 1.057 26 S CA 0.425 58.637 58.200 0.019 0.000 0.948 26 S CB -0.293 62.919 63.200 0.020 0.000 0.822 26 S HN 0.286 nan 8.310 nan 0.000 0.512 27 G N 3.865 112.682 108.800 0.028 0.000 2.649 27 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 27 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 27 G C -0.207 174.708 174.900 0.025 0.000 1.189 27 G CA 1.604 46.723 45.100 0.032 0.000 0.777 27 G HN 0.603 nan 8.290 nan 0.000 0.602 28 P HA -0.046 nan 4.420 nan 0.000 0.219 28 P C 1.537 178.845 177.300 0.013 0.000 1.150 28 P CA 0.839 63.948 63.100 0.015 0.000 0.814 28 P CB -0.020 31.688 31.700 0.013 0.000 0.787 29 R N 0.541 121.049 120.500 0.014 0.000 2.081 29 R HA -0.027 4.313 4.340 0.000 0.000 0.235 29 R C 2.428 178.737 176.300 0.015 0.000 1.131 29 R CA 1.635 57.743 56.100 0.013 0.000 0.960 29 R CB -2.090 28.218 30.300 0.013 0.000 0.856 29 R HN 0.198 nan 8.270 nan 0.000 0.436 30 A N 0.787 123.617 122.820 0.018 0.000 1.873 30 A HA -0.079 4.241 4.320 0.000 0.000 0.215 30 A C 2.530 180.123 177.584 0.015 0.000 1.186 30 A CA 1.508 53.556 52.037 0.019 0.000 0.616 30 A CB -0.691 18.324 19.000 0.025 0.000 0.823 30 A HN 0.082 nan 8.150 nan 0.000 0.442 31 V N 0.525 120.447 119.914 0.013 0.000 2.324 31 V HA -0.262 3.858 4.120 0.000 0.000 0.250 31 V C 3.004 179.102 176.094 0.007 0.000 1.060 31 V CA 2.524 64.828 62.300 0.007 0.000 1.042 31 V CB -0.793 31.032 31.823 0.005 0.000 0.650 31 V HN 0.797 nan 8.190 nan 0.000 0.450 32 S N -0.602 115.103 115.700 0.009 0.000 2.383 32 S HA -0.139 4.331 4.470 0.000 0.000 0.227 32 S C 1.982 176.587 174.600 0.010 0.000 1.026 32 S CA 1.705 59.909 58.200 0.008 0.000 0.981 32 S CB -0.197 63.008 63.200 0.008 0.000 0.818 32 S HN 0.299 nan 8.310 nan 0.000 0.472 33 V N 1.627 121.548 119.914 0.011 0.000 2.332 33 V HA -0.127 3.993 4.120 0.000 0.000 0.248 33 V C 2.652 178.755 176.094 0.014 0.000 1.055 33 V CA 1.767 64.075 62.300 0.013 0.000 1.038 33 V CB -0.734 31.098 31.823 0.014 0.000 0.651 33 V HN 0.474 nan 8.190 nan 0.000 0.450 34 V N 0.070 119.992 119.914 0.013 0.000 2.295 34 V HA -0.287 3.833 4.120 0.000 0.000 0.246 34 V C 2.232 178.336 176.094 0.017 0.000 1.049 34 V CA 2.392 64.701 62.300 0.015 0.000 1.024 34 V CB -0.675 31.155 31.823 0.011 0.000 0.648 34 V HN 0.554 nan 8.190 nan 0.000 0.447 35 D N 0.034 120.441 120.400 0.012 0.000 2.087 35 D HA -0.172 4.468 4.640 0.000 0.000 0.192 35 D C 2.339 178.647 176.300 0.013 0.000 0.993 35 D CA 1.879 55.886 54.000 0.011 0.000 0.828 35 D CB -0.448 40.356 40.800 0.007 0.000 0.968 35 D HN 0.449 nan 8.370 nan 0.000 0.448 36 S N -0.858 114.849 115.700 0.012 0.000 2.528 36 S HA -0.099 4.371 4.470 0.000 0.000 0.244 36 S C 1.517 176.127 174.600 0.016 0.000 0.982 36 S CA 1.221 59.428 58.200 0.012 0.000 0.953 36 S CB -0.138 63.069 63.200 0.011 0.000 0.754 36 S HN 0.021 nan 8.310 nan 0.000 0.529 37 S N -0.030 115.682 115.700 0.019 0.000 2.559 37 S HA 0.248 4.718 4.470 0.000 0.000 0.226 37 S C 1.497 176.117 174.600 0.033 0.000 1.000 37 S CA 0.315 58.530 58.200 0.024 0.000 0.948 37 S CB 0.044 63.258 63.200 0.023 0.000 0.870 37 S HN 0.600 nan 8.310 nan 0.000 0.497 38 S N 2.410 118.130 115.700 0.033 0.000 2.381 38 S HA -0.262 4.208 4.470 0.000 0.000 0.230 38 S C 1.810 176.440 174.600 0.049 0.000 1.052 38 S CA 1.973 60.199 58.200 0.045 0.000 1.068 38 S CB -0.246 62.972 63.200 0.030 0.000 0.918 38 S HN 0.689 nan 8.310 nan 0.000 0.448 39 E N 0.228 120.448 120.200 0.034 0.000 2.012 39 E HA -0.177 4.173 4.350 0.000 0.000 0.197 39 E C 2.128 178.754 176.600 0.042 0.000 1.007 39 E CA 1.328 57.746 56.400 0.031 0.000 0.816 39 E CB -0.193 29.519 29.700 0.020 0.000 0.762 39 E HN 0.445 nan 8.360 nan 0.000 0.451 40 K N 0.026 120.448 120.400 0.037 0.000 2.360 40 K HA -0.082 4.238 4.320 0.000 0.000 0.201 40 K C 1.927 178.560 176.600 0.054 0.000 1.046 40 K CA 0.541 56.852 56.287 0.039 0.000 0.940 40 K CB -0.000 32.517 32.500 0.029 0.000 0.748 40 K HN 0.273 nan 8.250 nan 0.000 0.465 41 L N -0.607 120.657 121.223 0.069 0.000 2.558 41 L HA 0.048 4.388 4.340 0.000 0.000 0.225 41 L C 0.767 177.743 176.870 0.176 0.000 1.128 41 L CA 0.367 55.261 54.840 0.091 0.000 0.868 41 L CB 0.285 42.397 42.059 0.089 0.000 1.006 41 L HN 0.443 nan 8.230 nan 0.000 0.454 42 G N -0.184 108.712 108.800 0.159 0.000 2.141 42 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 42 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 42 G C 0.540 175.512 174.900 0.119 0.000 1.012 42 G CA -0.106 45.108 45.100 0.190 0.000 0.696 42 G HN 0.698 nan 8.290 nan 0.000 0.508 43 G N -1.349 107.503 108.800 0.086 0.000 3.273 43 G HA2 0.485 4.445 3.960 0.000 0.000 0.325 43 G HA3 0.485 4.445 3.960 0.000 0.000 0.325 43 G C 0.145 175.085 174.900 0.067 0.000 0.960 43 G CA 0.875 45.992 45.100 0.027 0.000 0.808 43 G HN 2.455 nan 8.290 nan 0.000 0.387 44 A N 2.410 125.285 122.820 0.091 0.000 2.572 44 A HA 0.983 5.303 4.320 0.000 0.000 0.295 44 A C -0.304 177.314 177.584 0.056 0.000 1.072 44 A CA -0.162 51.950 52.037 0.124 0.000 0.691 44 A CB 2.134 21.255 19.000 0.201 0.000 1.291 44 A HN 1.266 nan 8.150 nan 0.000 0.404 45 K N 0.836 121.261 120.400 0.043 0.000 2.523 45 K HA 0.589 4.909 4.320 0.000 0.000 0.257 45 K C -1.680 174.914 176.600 -0.010 0.000 0.932 45 K CA -0.569 55.723 56.287 0.009 0.000 0.812 45 K CB 2.293 34.790 32.500 -0.006 0.000 1.326 45 K HN 0.509 nan 8.250 nan 0.000 0.433 46 V N 4.330 124.231 119.914 -0.023 0.000 2.455 46 V HA 0.099 4.219 4.120 0.000 0.000 0.273 46 V C 0.822 176.876 176.094 -0.067 0.000 1.045 46 V CA -0.177 62.093 62.300 -0.050 0.000 0.976 46 V CB 1.024 32.823 31.823 -0.039 0.000 0.993 46 V HN 0.680 nan 8.190 nan 0.000 0.475 47 V N 1.626 121.475 119.914 -0.109 0.000 3.432 47 V HA 0.841 4.961 4.120 0.000 0.000 0.298 47 V C 0.336 176.344 176.094 -0.144 0.000 1.464 47 V CA 0.419 62.655 62.300 -0.107 0.000 1.046 47 V CB 0.216 31.974 31.823 -0.109 0.000 0.887 47 V HN 0.946 nan 8.190 nan 0.000 0.441 48 A N 0.621 123.320 122.820 -0.201 0.000 2.577 48 A HA 0.802 5.122 4.320 0.000 0.000 0.297 48 A C -0.338 177.122 177.584 -0.208 0.000 1.060 48 A CA 0.269 52.165 52.037 -0.235 0.000 0.697 48 A CB 1.385 20.135 19.000 -0.417 0.000 1.281 48 A HN 0.923 nan 8.150 nan 0.000 0.402 49 T N -1.069 113.469 114.554 -0.027 0.000 2.883 49 T HA 1.012 5.362 4.350 0.000 0.000 0.296 49 T C -0.292 174.564 174.700 0.259 0.000 1.117 49 T CA -0.088 62.075 62.100 0.105 0.000 1.006 49 T CB 1.757 70.668 68.868 0.071 0.000 1.191 49 T HN 2.474 nan 8.240 nan 0.000 0.508 50 A N 0.627 123.652 122.820 0.340 0.000 2.602 50 A HA 0.820 5.140 4.320 0.000 0.000 0.290 50 A C -1.471 176.194 177.584 0.134 0.000 1.114 50 A CA -0.814 51.365 52.037 0.236 0.000 0.683 50 A CB 1.507 20.666 19.000 0.266 0.000 1.281 50 A HN 1.078 nan 8.150 nan 0.000 0.416 51 V N 0.344 120.298 119.914 0.067 0.000 2.735 51 V HA 0.757 4.877 4.120 0.000 0.000 0.310 51 V C -0.369 175.724 176.094 -0.003 0.000 1.061 51 V CA -0.288 62.032 62.300 0.033 0.000 0.913 51 V CB 1.546 33.388 31.823 0.031 0.000 1.005 51 V HN 1.508 nan 8.190 nan 0.000 0.428 52 V N 2.173 122.077 119.914 -0.017 0.000 3.114 52 V HA 0.808 4.928 4.120 0.000 0.000 0.308 52 V C -2.901 173.180 176.094 -0.021 0.000 1.168 52 V CA -2.344 59.936 62.300 -0.033 0.000 1.015 52 V CB 2.314 34.098 31.823 -0.065 0.000 1.050 52 V HN 0.665 nan 8.190 nan 0.000 0.433 53 P HA 0.315 nan 4.420 nan 0.000 0.279 53 P C -0.921 176.368 177.300 -0.018 0.000 1.276 53 P CA -0.256 62.835 63.100 -0.015 0.000 0.801 53 P CB 0.532 32.223 31.700 -0.014 0.000 1.127 54 D N 1.235 121.628 120.400 -0.012 0.000 2.508 54 D HA 0.139 4.779 4.640 0.000 0.000 0.224 54 D C -0.178 176.112 176.300 -0.016 0.000 1.171 54 D CA 0.678 54.671 54.000 -0.012 0.000 1.006 54 D CB 0.040 40.837 40.800 -0.005 0.000 1.073 54 D HN 0.358 nan 8.370 nan 0.000 0.513 55 E N 0.317 120.503 120.200 -0.023 0.000 2.311 55 E HA 0.071 4.421 4.350 0.000 0.000 0.281 55 E C 1.283 177.864 176.600 -0.032 0.000 0.905 55 E CA -0.524 55.861 56.400 -0.025 0.000 0.778 55 E CB 2.225 31.910 29.700 -0.025 0.000 1.240 55 E HN 0.024 nan 8.360 nan 0.000 0.410 56 V N 0.382 120.279 119.914 -0.029 0.000 2.287 56 V HA -0.256 3.864 4.120 0.000 0.000 0.248 56 V C 1.660 177.730 176.094 -0.040 0.000 1.053 56 V CA 1.385 63.665 62.300 -0.033 0.000 1.027 56 V CB -0.362 31.444 31.823 -0.029 0.000 0.646 56 V HN 0.596 nan 8.190 nan 0.000 0.447 57 E N 0.526 120.703 120.200 -0.037 0.000 2.118 57 E HA -0.179 4.171 4.350 0.000 0.000 0.195 57 E C 2.410 178.977 176.600 -0.055 0.000 0.992 57 E CA 1.270 57.646 56.400 -0.041 0.000 0.804 57 E CB -0.416 29.264 29.700 -0.034 0.000 0.741 57 E HN 0.559 nan 8.360 nan 0.000 0.458 58 R N 0.246 120.713 120.500 -0.055 0.000 2.148 58 R HA 0.016 4.356 4.340 0.000 0.000 0.227 58 R C 2.414 178.655 176.300 -0.098 0.000 1.103 58 R CA 0.531 56.589 56.100 -0.071 0.000 0.983 58 R CB -0.417 29.847 30.300 -0.060 0.000 0.874 58 R HN 0.301 nan 8.270 nan 0.000 0.451 59 I N 0.419 120.937 120.570 -0.086 0.000 2.339 59 I HA -0.169 4.001 4.170 0.000 0.000 0.245 59 I C 2.283 178.331 176.117 -0.115 0.000 1.096 59 I CA 0.849 62.085 61.300 -0.106 0.000 1.408 59 I CB -0.244 37.713 38.000 -0.073 0.000 1.092 59 I HN 0.019 nan 8.210 nan 0.000 0.423 60 K N 1.028 121.378 120.400 -0.084 0.000 2.001 60 K HA -0.238 4.082 4.320 0.000 0.000 0.214 60 K C 1.770 178.311 176.600 -0.098 0.000 1.050 60 K CA 2.121 58.363 56.287 -0.075 0.000 0.934 60 K CB -0.367 32.101 32.500 -0.053 0.000 0.718 60 K HN 0.258 nan 8.250 nan 0.000 0.443 61 D N 0.787 121.126 120.400 -0.102 0.000 2.133 61 D HA -0.193 4.447 4.640 0.000 0.000 0.192 61 D C 1.890 178.080 176.300 -0.183 0.000 1.001 61 D CA 1.102 55.034 54.000 -0.113 0.000 0.844 61 D CB -0.234 40.503 40.800 -0.105 0.000 0.944 61 D HN 0.114 nan 8.370 nan 0.000 0.447 62 I N 0.708 121.108 120.570 -0.282 0.000 2.179 62 I HA -0.178 3.992 4.170 0.000 0.000 0.242 62 I C 2.608 178.440 176.117 -0.474 0.000 1.088 62 I CA 0.679 61.660 61.300 -0.533 0.000 1.357 62 I CB -1.149 36.380 38.000 -0.785 0.000 1.051 62 I HN 0.072 nan 8.210 nan 0.000 0.409 63 L N -0.098 120.958 121.223 -0.279 0.000 2.079 63 L HA -0.265 4.075 4.340 0.000 0.000 0.210 63 L C 2.641 179.486 176.870 -0.042 0.000 1.081 63 L CA 1.389 56.158 54.840 -0.118 0.000 0.752 63 L CB -0.576 41.446 42.059 -0.062 0.000 0.896 63 L HN 0.330 nan 8.230 nan 0.000 0.433 64 Q N -0.059 119.702 119.800 -0.065 0.000 2.016 64 Q HA -0.249 4.091 4.340 0.000 0.000 0.200 64 Q C 2.276 178.283 176.000 0.011 0.000 0.978 64 Q CA 1.768 57.559 55.803 -0.020 0.000 0.833 64 Q CB -0.084 28.637 28.738 -0.029 0.000 0.895 64 Q HN 0.329 nan 8.270 nan 0.000 0.427 65 K N -0.289 120.099 120.400 -0.020 0.000 2.063 65 K HA -0.189 4.131 4.320 0.000 0.000 0.208 65 K C 1.580 178.286 176.600 0.176 0.000 1.048 65 K CA 1.426 57.736 56.287 0.039 0.000 0.928 65 K CB -0.056 32.434 32.500 -0.016 0.000 0.713 65 K HN 0.236 nan 8.250 nan 0.000 0.442 66 W N 0.899 122.202 121.300 0.005 0.000 2.584 66 W HA 0.094 4.754 4.660 0.000 0.000 0.264 66 W C 2.187 178.711 176.519 0.008 0.000 1.264 66 W CA 0.331 57.680 57.345 0.007 0.000 1.306 66 W CB -0.509 28.956 29.460 0.008 0.000 1.110 66 W HN 0.130 nan 8.180 nan 0.000 0.606 67 S N -0.107 115.722 115.700 0.215 0.000 2.371 67 S HA -0.097 4.373 4.470 0.000 0.000 0.219 67 S C 1.289 175.942 174.600 0.089 0.000 1.040 67 S CA 1.240 59.517 58.200 0.128 0.000 0.958 67 S CB -0.187 63.067 63.200 0.090 0.000 0.860 67 S HN 0.058 nan 8.310 nan 0.000 0.487 68 D N 0.868 121.313 120.400 0.075 0.000 2.162 68 D HA 0.036 4.676 4.640 0.000 0.000 0.203 68 D C 1.844 178.177 176.300 0.056 0.000 0.967 68 D CA 0.724 54.756 54.000 0.053 0.000 0.840 68 D CB -0.114 40.709 40.800 0.038 0.000 0.972 68 D HN 0.230 nan 8.370 nan 0.000 0.482 69 V N 0.791 120.749 119.914 0.074 0.000 2.690 69 V HA -0.016 4.104 4.120 0.000 0.000 0.240 69 V C 1.438 177.576 176.094 0.073 0.000 1.078 69 V CA 0.903 63.243 62.300 0.067 0.000 1.102 69 V CB 0.024 31.889 31.823 0.071 0.000 0.800 69 V HN -0.023 nan 8.190 nan 0.000 0.479 70 D N -0.479 119.983 120.400 0.103 0.000 2.347 70 D HA 0.095 4.735 4.640 0.000 0.000 0.213 70 D C 0.677 177.001 176.300 0.040 0.000 0.985 70 D CA 0.227 54.268 54.000 0.069 0.000 0.879 70 D CB 0.262 41.109 40.800 0.078 0.000 0.919 70 D HN 0.565 nan 8.370 nan 0.000 0.526 74 L N 1.906 123.122 121.223 -0.011 0.000 2.528 74 L HA 0.538 4.878 4.340 0.000 0.000 0.267 74 L C -1.990 174.886 176.870 0.010 0.000 0.961 74 L CA -0.421 54.410 54.840 -0.017 0.000 0.866 74 L CB 1.745 43.778 42.059 -0.044 0.000 1.248 74 L HN -0.079 nan 8.230 nan 0.000 0.404 75 I N 5.983 126.584 120.570 0.053 0.000 2.418 75 I HA 0.431 4.601 4.170 0.000 0.000 0.287 75 I C -0.865 175.313 176.117 0.101 0.000 1.008 75 I CA -0.532 60.837 61.300 0.115 0.000 1.104 75 I CB 1.755 39.879 38.000 0.206 0.000 1.264 75 I HN 0.476 nan 8.210 nan 0.000 0.438 76 L N 6.018 127.300 121.223 0.099 0.000 2.307 76 L HA 0.545 4.885 4.340 0.000 0.000 0.284 76 L C 0.304 177.237 176.870 0.106 0.000 1.023 76 L CA -0.532 54.355 54.840 0.079 0.000 0.810 76 L CB 1.928 44.020 42.059 0.055 0.000 1.231 76 L HN 0.584 nan 8.230 nan 0.000 0.423 77 T N 0.934 115.537 114.554 0.082 0.000 2.945 77 T HA 0.782 5.132 4.350 0.000 0.000 0.286 77 T C -0.513 174.219 174.700 0.054 0.000 1.025 77 T CA -0.819 61.325 62.100 0.074 0.000 1.039 77 T CB 1.702 70.600 68.868 0.050 0.000 1.068 77 T HN 0.361 nan 8.240 nan 0.000 0.497 78 L N 1.483 122.736 121.223 0.049 0.000 2.409 78 L HA 0.692 5.032 4.340 0.000 0.000 0.272 78 L C 0.676 177.565 176.870 0.032 0.000 0.980 78 L CA -0.590 54.274 54.840 0.040 0.000 0.826 78 L CB 1.412 43.496 42.059 0.041 0.000 1.268 78 L HN 1.340 nan 8.230 nan 0.000 0.407 79 G N 1.259 110.077 108.800 0.029 0.000 2.781 79 G HA2 0.248 4.208 3.960 0.000 0.000 0.683 79 G HA3 0.248 4.208 3.960 0.000 0.000 0.683 79 G C 0.498 175.412 174.900 0.024 0.000 1.390 79 G CA -0.200 44.916 45.100 0.026 0.000 0.850 79 G HN 1.510 nan 8.290 nan 0.000 0.557 80 G N -1.899 106.915 108.800 0.024 0.000 2.143 80 G HA2 0.080 4.040 3.960 0.000 0.000 0.248 80 G HA3 0.080 4.040 3.960 0.000 0.000 0.248 80 G C 1.182 176.097 174.900 0.025 0.000 0.991 80 G CA 1.730 46.842 45.100 0.020 0.000 0.689 80 G HN 2.633 nan 8.290 nan 0.000 0.522 81 T N -2.433 112.145 114.554 0.040 0.000 3.054 81 T HA 0.569 4.919 4.350 0.000 0.000 0.255 81 T C 1.479 176.238 174.700 0.099 0.000 1.035 81 T CA 1.060 63.192 62.100 0.053 0.000 0.941 81 T CB 1.049 69.951 68.868 0.056 0.000 1.026 81 T HN 1.186 nan 8.240 nan 0.000 0.533 82 G N 0.548 109.423 108.800 0.125 0.000 2.630 82 G HA2 0.491 4.451 3.960 0.000 0.000 0.223 82 G HA3 0.491 4.451 3.960 0.000 0.000 0.223 82 G C -0.179 174.925 174.900 0.340 0.000 1.434 82 G CA -0.710 44.534 45.100 0.241 0.000 1.057 82 G HN 0.164 nan 8.290 nan 0.000 0.570 83 F N 0.029 119.987 119.950 0.014 0.000 2.746 83 F HA 0.277 4.804 4.527 0.000 0.000 0.297 83 F C 1.957 177.761 175.800 0.008 0.000 1.113 83 F CA -0.392 57.615 58.000 0.011 0.000 1.367 83 F CB -0.293 38.717 39.000 0.017 0.000 1.111 83 F HN 0.058 nan 8.300 nan 0.000 0.590 84 T N 3.140 117.801 114.554 0.178 0.000 2.939 84 T HA -0.024 4.326 4.350 0.000 0.000 0.319 84 T C -1.240 173.491 174.700 0.051 0.000 1.082 84 T CA -0.577 61.579 62.100 0.093 0.000 1.133 84 T CB 0.868 69.778 68.868 0.069 0.000 1.019 84 T HN -0.064 nan 8.240 nan 0.000 0.548 85 P HA -0.013 nan 4.420 nan 0.000 0.218 85 P C 1.491 178.792 177.300 0.002 0.000 1.149 85 P CA 0.724 63.829 63.100 0.008 0.000 0.817 85 P CB 0.216 31.920 31.700 0.008 0.000 0.785 86 R N -0.278 120.227 120.500 0.009 0.000 2.189 86 R HA 0.017 4.357 4.340 0.000 0.000 0.218 86 R C 0.059 176.361 176.300 0.003 0.000 1.074 86 R CA 0.656 56.759 56.100 0.004 0.000 0.991 86 R CB -0.924 29.380 30.300 0.006 0.000 0.883 86 R HN 0.313 nan 8.270 nan 0.000 0.457 87 D N 1.435 121.841 120.400 0.011 0.000 2.363 87 D HA 0.007 4.647 4.640 0.000 0.000 0.263 87 D C 0.982 177.278 176.300 -0.007 0.000 1.258 87 D CA 0.361 54.368 54.000 0.011 0.000 0.907 87 D CB 1.187 42.006 40.800 0.032 0.000 1.107 87 D HN 0.002 nan 8.370 nan 0.000 0.495 88 V N 0.052 119.961 119.914 -0.009 0.000 3.355 88 V HA 0.072 4.192 4.120 0.000 0.000 0.330 88 V C 1.355 177.439 176.094 -0.017 0.000 1.479 88 V CA -0.368 61.921 62.300 -0.019 0.000 1.150 88 V CB 0.393 32.204 31.823 -0.021 0.000 1.044 88 V HN 0.262 nan 8.190 nan 0.000 0.501 89 T N 2.301 116.850 114.554 -0.009 0.000 2.788 89 T HA -0.005 4.345 4.350 0.000 0.000 0.268 89 T C -0.380 174.313 174.700 -0.010 0.000 1.044 89 T CA 2.670 64.765 62.100 -0.009 0.000 1.139 89 T CB -0.770 68.098 68.868 0.001 0.000 0.867 89 T HN 0.541 nan 8.240 nan 0.000 0.454 90 P HA 0.039 nan 4.420 nan 0.000 0.218 90 P C 1.258 178.548 177.300 -0.017 0.000 1.152 90 P CA 0.910 64.004 63.100 -0.010 0.000 0.826 90 P CB 0.011 31.704 31.700 -0.011 0.000 0.790 91 E N -0.052 120.133 120.200 -0.024 0.000 2.118 91 E HA -0.141 4.209 4.350 0.000 0.000 0.195 91 E C 2.089 178.676 176.600 -0.022 0.000 0.992 91 E CA 1.614 57.998 56.400 -0.026 0.000 0.804 91 E CB -1.235 28.446 29.700 -0.031 0.000 0.741 91 E HN 0.162 nan 8.360 nan 0.000 0.458 92 A N -0.044 122.763 122.820 -0.023 0.000 1.897 92 A HA -0.116 4.204 4.320 0.000 0.000 0.215 92 A C 2.342 179.913 177.584 -0.021 0.000 1.181 92 A CA 1.745 53.767 52.037 -0.025 0.000 0.620 92 A CB -0.827 18.154 19.000 -0.032 0.000 0.821 92 A HN 0.255 nan 8.150 nan 0.000 0.443 93 T N 0.262 114.806 114.554 -0.016 0.000 2.684 93 T HA -0.161 4.189 4.350 0.000 0.000 0.267 93 T C 1.897 176.593 174.700 -0.007 0.000 1.036 93 T CA 1.822 63.916 62.100 -0.009 0.000 1.148 93 T CB -0.243 68.624 68.868 -0.000 0.000 0.863 93 T HN 0.522 nan 8.240 nan 0.000 0.436 94 K N 0.796 121.191 120.400 -0.008 0.000 2.160 94 K HA -0.091 4.229 4.320 0.000 0.000 0.206 94 K C 2.184 178.778 176.600 -0.009 0.000 1.047 94 K CA 1.154 57.437 56.287 -0.007 0.000 0.930 94 K CB -0.077 32.417 32.500 -0.010 0.000 0.720 94 K HN 0.234 nan 8.250 nan 0.000 0.450 95 K N 0.321 120.714 120.400 -0.012 0.000 2.504 95 K HA -0.061 4.259 4.320 0.000 0.000 0.195 95 K C 1.508 178.101 176.600 -0.011 0.000 1.036 95 K CA 0.897 57.176 56.287 -0.013 0.000 0.984 95 K CB 0.427 32.917 32.500 -0.017 0.000 0.788 95 K HN 0.138 nan 8.250 nan 0.000 0.488 96 V N -1.980 117.929 119.914 -0.009 0.000 3.548 96 V HA 0.226 4.346 4.120 0.000 0.000 0.279 96 V C 0.631 176.725 176.094 0.000 0.000 1.446 96 V CA -0.612 61.684 62.300 -0.006 0.000 1.023 96 V CB -0.431 31.386 31.823 -0.010 0.000 0.820 96 V HN 0.101 nan 8.190 nan 0.000 0.438 97 I N -0.730 119.841 120.570 0.002 0.000 2.945 97 I HA 0.474 4.644 4.170 0.000 0.000 0.292 97 I C 0.931 177.049 176.117 0.003 0.000 1.093 97 I CA 0.039 61.342 61.300 0.005 0.000 1.336 97 I CB 0.983 38.987 38.000 0.006 0.000 1.435 97 I HN 0.039 nan 8.210 nan 0.000 0.593 98 E N 1.438 121.640 120.200 0.003 0.000 2.421 98 E HA 0.252 4.602 4.350 0.000 0.000 0.209 98 E C -0.440 176.161 176.600 0.001 0.000 0.871 98 E CA -0.064 56.337 56.400 0.002 0.000 1.064 98 E CB 0.666 30.367 29.700 0.002 0.000 1.075 98 E HN 0.567 nan 8.360 nan 0.000 0.513 99 R N 1.222 121.722 120.500 0.001 0.000 2.538 99 R HA 0.341 4.681 4.340 0.000 0.000 0.292 99 R C -0.873 175.427 176.300 0.000 0.000 1.008 99 R CA -0.377 55.722 56.100 -0.001 0.000 0.896 99 R CB 2.215 32.513 30.300 -0.004 0.000 1.187 99 R HN -0.015 nan 8.270 nan 0.000 0.440 100 E N 0.983 121.184 120.200 0.002 0.000 2.314 100 E HA 0.202 4.552 4.350 0.000 0.000 0.262 100 E C -0.057 176.546 176.600 0.005 0.000 1.093 100 E CA -0.373 56.031 56.400 0.006 0.000 0.908 100 E CB 1.223 30.928 29.700 0.009 0.000 1.091 100 E HN 0.565 nan 8.360 nan 0.000 0.425 101 T N -1.522 113.038 114.554 0.011 0.000 3.418 101 T HA 0.241 4.591 4.350 0.000 0.000 0.315 101 T C -2.373 172.344 174.700 0.028 0.000 1.447 101 T CA -1.653 60.453 62.100 0.011 0.000 1.641 101 T CB 0.699 69.569 68.868 0.004 0.000 0.904 101 T HN 0.127 nan 8.240 nan 0.000 0.640 102 P HA 0.044 nan 4.420 nan 0.000 0.225 102 P C 1.850 179.210 177.300 0.099 0.000 1.148 102 P CA 0.790 63.931 63.100 0.068 0.000 0.779 102 P CB -0.267 31.473 31.700 0.067 0.000 0.780 103 G N 0.229 109.062 108.800 0.056 0.000 2.422 103 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 103 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 103 G C 1.529 176.492 174.900 0.104 0.000 1.140 103 G CA 0.328 45.459 45.100 0.052 0.000 0.775 103 G HN 0.236 nan 8.290 nan 0.000 0.545 104 L N -0.070 121.196 121.223 0.072 0.000 2.046 104 L HA -0.009 4.331 4.340 0.000 0.000 0.208 104 L C 2.874 179.800 176.870 0.093 0.000 1.077 104 L CA 0.672 55.553 54.840 0.069 0.000 0.747 104 L CB -0.468 41.614 42.059 0.039 0.000 0.896 104 L HN 0.189 nan 8.230 nan 0.000 0.432 105 L N -1.369 119.911 121.223 0.095 0.000 2.093 105 L HA -0.217 4.123 4.340 0.000 0.000 0.208 105 L C 2.556 179.492 176.870 0.109 0.000 1.085 105 L CA 1.191 56.080 54.840 0.081 0.000 0.755 105 L CB -0.586 41.512 42.059 0.066 0.000 0.904 105 L HN 0.148 nan 8.230 nan 0.000 0.435 106 F N 0.519 120.475 119.950 0.010 0.000 2.102 106 F HA -0.123 4.404 4.527 0.000 0.000 0.298 106 F C 1.520 177.326 175.800 0.010 0.000 1.105 106 F CA 0.704 58.710 58.000 0.010 0.000 1.239 106 F CB 0.129 39.134 39.000 0.008 0.000 0.991 106 F HN -0.289 nan 8.300 nan 0.000 0.474 111 E N 1.112 121.313 120.200 0.001 0.000 2.085 111 E HA -0.146 4.204 4.350 0.000 0.000 0.194 111 E C 1.832 178.434 176.600 0.003 0.000 0.994 111 E CA 1.981 58.388 56.400 0.011 0.000 0.801 111 E CB -0.251 29.463 29.700 0.023 0.000 0.743 111 E HN 0.496 nan 8.360 nan 0.000 0.453 112 S N 0.527 116.226 115.700 -0.001 0.000 2.474 112 S HA -0.023 4.447 4.470 0.000 0.000 0.235 112 S C 2.055 176.652 174.600 -0.004 0.000 0.997 112 S CA 0.382 58.584 58.200 0.004 0.000 0.949 112 S CB -0.361 62.845 63.200 0.010 0.000 0.766 112 S HN 0.158 nan 8.310 nan 0.000 0.517 113 L N 0.337 121.546 121.223 -0.023 0.000 2.465 113 L HA 0.126 4.466 4.340 0.000 0.000 0.224 113 L C 2.186 179.041 176.870 -0.024 0.000 1.145 113 L CA 0.838 55.657 54.840 -0.034 0.000 0.834 113 L CB -0.174 41.849 42.059 -0.060 0.000 0.944 113 L HN 0.321 nan 8.230 nan 0.000 0.451 114 K N -0.469 119.925 120.400 -0.011 0.000 2.400 114 K HA 0.090 4.410 4.320 0.000 0.000 0.194 114 K C 1.705 178.307 176.600 0.003 0.000 1.033 114 K CA 0.514 56.797 56.287 -0.005 0.000 1.021 114 K CB 0.413 32.914 32.500 0.001 0.000 0.808 114 K HN 0.301 nan 8.250 nan 0.000 0.505 115 I N -0.479 120.097 120.570 0.010 0.000 2.927 115 I HA -0.037 4.133 4.170 0.000 0.000 0.268 115 I C 0.853 176.990 176.117 0.035 0.000 1.153 115 I CA 0.525 61.838 61.300 0.022 0.000 1.459 115 I CB 0.815 38.830 38.000 0.024 0.000 1.149 115 I HN -0.029 nan 8.210 nan 0.000 0.443 116 T N -0.825 113.750 114.554 0.036 0.000 2.957 116 T HA 0.246 4.596 4.350 0.000 0.000 0.336 116 T C -2.386 172.307 174.700 -0.013 0.000 1.462 116 T CA -1.152 60.982 62.100 0.056 0.000 1.073 116 T CB 1.723 70.698 68.868 0.178 0.000 1.319 116 T HN -0.283 nan 8.240 nan 0.000 0.485 117 P HA 0.072 nan 4.420 nan 0.000 0.218 117 P C 1.282 178.408 177.300 -0.291 0.000 1.149 117 P CA 1.006 63.945 63.100 -0.268 0.000 0.817 117 P CB -0.182 31.245 31.700 -0.455 0.000 0.785 118 F N 0.020 119.935 119.950 -0.058 0.000 2.529 118 F HA -0.035 4.492 4.527 0.000 0.000 0.297 118 F C 1.826 177.584 175.800 -0.070 0.000 1.114 118 F CA 0.100 58.054 58.000 -0.076 0.000 1.467 118 F CB -1.166 37.794 39.000 -0.066 0.000 1.096 118 F HN -0.093 nan 8.300 nan 0.000 0.586 122 S N 1.362 117.139 115.700 0.129 0.000 2.549 122 S HA 0.338 4.808 4.470 0.000 0.000 0.279 122 S C 0.764 175.457 174.600 0.154 0.000 1.321 122 S CA -0.097 58.181 58.200 0.129 0.000 1.054 122 S CB 0.659 63.902 63.200 0.071 0.000 0.899 122 S HN 0.325 nan 8.310 nan 0.000 0.497 123 R N 2.970 123.547 120.500 0.128 0.000 2.700 123 R HA 0.229 4.569 4.340 0.000 0.000 0.377 123 R C -0.002 176.319 176.300 0.036 0.000 1.130 123 R CA -0.302 55.838 56.100 0.067 0.000 1.055 123 R CB 0.412 30.714 30.300 0.003 0.000 1.387 123 R HN 0.448 nan 8.270 nan 0.000 0.580 124 S N 1.412 117.138 115.700 0.043 0.000 2.558 124 S HA 0.256 4.726 4.470 0.000 0.000 0.288 124 S C 0.281 174.895 174.600 0.024 0.000 1.318 124 S CA -0.094 58.125 58.200 0.032 0.000 1.056 124 S CB 0.784 64.005 63.200 0.034 0.000 0.853 124 S HN 0.491 nan 8.310 nan 0.000 0.505 125 A N 1.817 124.649 122.820 0.019 0.000 2.346 125 A HA 0.963 5.283 4.320 0.000 0.000 0.313 125 A C -0.490 177.106 177.584 0.020 0.000 1.140 125 A CA -0.386 51.661 52.037 0.017 0.000 0.826 125 A CB 1.496 20.502 19.000 0.009 0.000 1.332 125 A HN 1.265 nan 8.150 nan 0.000 0.457 126 A N -0.806 122.026 122.820 0.019 0.000 2.594 126 A HA 0.850 5.170 4.320 0.000 0.000 0.296 126 A C -0.320 177.273 177.584 0.016 0.000 1.056 126 A CA 0.180 52.229 52.037 0.020 0.000 0.693 126 A CB 0.968 19.982 19.000 0.023 0.000 1.278 126 A HN 2.630 nan 8.150 nan 0.000 0.408 127 G N -0.247 108.560 108.800 0.013 0.000 2.349 127 G HA2 0.551 4.511 3.960 0.000 0.000 0.294 127 G HA3 0.551 4.511 3.960 0.000 0.000 0.294 127 G C -1.638 173.266 174.900 0.006 0.000 1.380 127 G CA -0.563 44.542 45.100 0.008 0.000 0.811 127 G HN 0.859 nan 8.290 nan 0.000 0.519 128 I N 0.285 120.856 120.570 0.002 0.000 2.437 128 I HA 0.640 4.810 4.170 0.000 0.000 0.298 128 I C 0.387 176.508 176.117 0.007 0.000 0.984 128 I CA -0.751 60.550 61.300 0.002 0.000 1.214 128 I CB 1.951 39.947 38.000 -0.005 0.000 1.365 128 I HN 0.491 nan 8.210 nan 0.000 0.469 129 R N 4.097 124.605 120.500 0.013 0.000 2.532 129 R HA 0.555 4.895 4.340 0.000 0.000 0.297 129 R C 0.421 176.732 176.300 0.019 0.000 0.984 129 R CA 0.253 56.362 56.100 0.016 0.000 0.884 129 R CB 1.488 31.801 30.300 0.021 0.000 1.182 129 R HN 0.857 nan 8.270 nan 0.000 0.442 130 G N 2.455 111.264 108.800 0.016 0.000 2.665 130 G HA2 -0.405 3.555 3.960 0.000 0.000 0.326 130 G HA3 -0.405 3.555 3.960 0.000 0.000 0.326 130 G C 0.162 175.071 174.900 0.015 0.000 1.231 130 G CA 0.703 45.813 45.100 0.017 0.000 0.992 130 G HN 0.743 nan 8.290 nan 0.000 0.549 131 S N 0.071 115.782 115.700 0.019 0.000 2.588 131 S HA 0.522 4.992 4.470 0.000 0.000 0.245 131 S C 0.100 174.709 174.600 0.016 0.000 1.021 131 S CA 0.652 58.861 58.200 0.015 0.000 1.006 131 S CB 0.976 64.189 63.200 0.021 0.000 0.830 131 S HN 0.763 nan 8.310 nan 0.000 0.468 132 T N 3.195 117.762 114.554 0.022 0.000 2.771 132 T HA 0.469 4.819 4.350 0.000 0.000 0.281 132 T C -0.520 174.190 174.700 0.015 0.000 0.982 132 T CA -0.452 61.664 62.100 0.026 0.000 0.978 132 T CB 1.223 70.124 68.868 0.054 0.000 0.930 132 T HN 0.256 nan 8.240 nan 0.000 0.447 133 L N 5.709 126.931 121.223 -0.002 0.000 2.319 133 L HA 0.531 4.871 4.340 0.000 0.000 0.280 133 L C -0.831 176.049 176.870 0.016 0.000 1.099 133 L CA 0.059 54.894 54.840 -0.007 0.000 0.828 133 L CB -0.028 42.009 42.059 -0.037 0.000 1.150 133 L HN 0.582 nan 8.230 nan 0.000 0.442 134 I N 6.612 127.196 120.570 0.024 0.000 2.433 134 I HA 0.417 4.588 4.170 0.000 0.000 0.292 134 I C -0.587 175.548 176.117 0.030 0.000 1.001 134 I CA -0.514 60.810 61.300 0.040 0.000 1.119 134 I CB 1.608 39.634 38.000 0.044 0.000 1.289 134 I HN 0.507 nan 8.210 nan 0.000 0.438 135 I N 5.482 126.073 120.570 0.035 0.000 2.466 135 I HA 0.355 4.525 4.170 0.000 0.000 0.289 135 I C -0.381 175.758 176.117 0.036 0.000 1.026 135 I CA -0.764 60.554 61.300 0.030 0.000 1.078 135 I CB 1.784 39.799 38.000 0.025 0.000 1.249 135 I HN 0.517 nan 8.210 nan 0.000 0.429 139 G N 0.887 109.703 108.800 0.026 0.000 2.475 139 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 139 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 139 G C 0.404 175.314 174.900 0.015 0.000 1.125 139 G CA 0.304 45.416 45.100 0.021 0.000 0.755 139 G HN 0.683 nan 8.290 nan 0.000 0.565 140 N N 1.259 119.966 118.700 0.012 0.000 2.412 140 N HA 0.047 4.787 4.740 0.000 0.000 0.254 140 N C -1.722 173.795 175.510 0.010 0.000 1.232 140 N CA -0.703 52.351 53.050 0.007 0.000 0.880 140 N CB 1.003 39.492 38.487 0.004 0.000 1.076 140 N HN 0.019 nan 8.380 nan 0.000 0.458 141 P HA -0.074 nan 4.420 nan 0.000 0.218 141 P C 0.699 178.005 177.300 0.010 0.000 1.148 141 P CA 1.176 64.282 63.100 0.010 0.000 0.822 141 P CB 0.346 32.050 31.700 0.007 0.000 0.784 142 N N -0.604 118.101 118.700 0.008 0.000 2.376 142 N HA -0.008 4.732 4.740 0.000 0.000 0.177 142 N C 1.708 177.225 175.510 0.013 0.000 1.024 142 N CA 0.989 54.044 53.050 0.010 0.000 0.893 142 N CB -0.613 37.879 38.487 0.007 0.000 0.980 142 N HN 0.040 nan 8.380 nan 0.000 0.439 143 A N 1.411 124.239 122.820 0.014 0.000 1.884 143 A HA -0.181 4.139 4.320 0.000 0.000 0.219 143 A C 2.383 179.978 177.584 0.019 0.000 1.197 143 A CA 2.056 54.103 52.037 0.018 0.000 0.637 143 A CB -1.021 17.991 19.000 0.020 0.000 0.827 143 A HN 0.121 nan 8.150 nan 0.000 0.450 144 V N -0.488 119.438 119.914 0.019 0.000 2.594 144 V HA -0.184 3.936 4.120 0.000 0.000 0.253 144 V C 2.838 178.943 176.094 0.019 0.000 1.069 144 V CA 1.815 64.127 62.300 0.020 0.000 1.082 144 V CB -1.532 30.304 31.823 0.021 0.000 0.680 144 V HN 0.649 nan 8.190 nan 0.000 0.469 145 A N 0.346 123.176 122.820 0.017 0.000 1.872 145 A HA -0.159 4.161 4.320 0.000 0.000 0.214 145 A C 2.221 179.815 177.584 0.016 0.000 1.187 145 A CA 1.557 53.603 52.037 0.015 0.000 0.614 145 A CB -0.368 18.640 19.000 0.013 0.000 0.826 145 A HN 0.577 nan 8.150 nan 0.000 0.442 146 E N -0.598 119.612 120.200 0.017 0.000 2.047 146 E HA -0.074 4.276 4.350 0.000 0.000 0.191 146 E C 0.951 177.563 176.600 0.020 0.000 0.987 146 E CA 0.573 56.984 56.400 0.018 0.000 0.799 146 E CB -0.387 29.323 29.700 0.018 0.000 0.752 146 E HN 0.583 nan 8.360 nan 0.000 0.449 150 A N 1.188 124.023 122.820 0.025 0.000 1.970 150 A HA 0.138 4.458 4.320 0.000 0.000 0.216 150 A C 1.894 179.499 177.584 0.033 0.000 1.170 150 A CA 0.718 52.774 52.037 0.031 0.000 0.645 150 A CB -0.191 18.830 19.000 0.035 0.000 0.816 150 A HN 0.260 nan 8.150 nan 0.000 0.447 151 L N -1.373 119.867 121.223 0.029 0.000 2.298 151 L HA 0.063 4.403 4.340 0.000 0.000 0.209 151 L C 2.179 179.062 176.870 0.022 0.000 1.084 151 L CA 0.082 54.937 54.840 0.026 0.000 0.816 151 L CB -0.275 41.797 42.059 0.020 0.000 0.967 151 L HN 0.287 nan 8.230 nan 0.000 0.460 152 L N 1.253 122.488 121.223 0.020 0.000 2.189 152 L HA -0.137 4.203 4.340 0.000 0.000 0.214 152 L C -0.424 176.461 176.870 0.024 0.000 1.097 152 L CA 1.986 56.838 54.840 0.020 0.000 0.764 152 L CB -1.391 40.681 42.059 0.020 0.000 0.900 152 L HN 0.135 nan 8.230 nan 0.000 0.436 153 P HA -0.049 nan 4.420 nan 0.000 0.225 153 P C 0.623 177.942 177.300 0.032 0.000 1.148 153 P CA 1.460 64.575 63.100 0.025 0.000 0.779 153 P CB 0.098 31.811 31.700 0.023 0.000 0.780 154 A N -2.333 120.509 122.820 0.037 0.000 2.606 154 A HA 0.175 4.495 4.320 0.000 0.000 0.230 154 A C 1.406 179.017 177.584 0.045 0.000 1.279 154 A CA -0.104 51.966 52.037 0.056 0.000 1.010 154 A CB -0.775 18.256 19.000 0.051 0.000 1.271 154 A HN 0.058 nan 8.150 nan 0.000 0.584 155 L N 0.697 121.930 121.223 0.016 0.000 2.275 155 L HA 0.008 4.348 4.340 0.000 0.000 0.215 155 L C 2.041 178.884 176.870 -0.044 0.000 1.119 155 L CA 2.293 57.120 54.840 -0.021 0.000 0.790 155 L CB -0.428 41.617 42.059 -0.023 0.000 0.919 155 L HN 0.496 nan 8.230 nan 0.000 0.443 156 K N -1.588 118.818 120.400 0.011 0.000 1.984 156 K HA -0.264 4.056 4.320 0.000 0.000 0.209 156 K C 2.290 178.936 176.600 0.076 0.000 1.046 156 K CA 1.494 57.803 56.287 0.036 0.000 0.934 156 K CB -0.330 32.219 32.500 0.083 0.000 0.717 156 K HN 0.353 nan 8.250 nan 0.000 0.438 157 H N 0.388 119.451 119.070 -0.011 0.000 2.387 157 H HA -0.007 4.549 4.556 0.000 0.000 0.299 157 H C 1.635 176.946 175.328 -0.028 0.000 1.099 157 H CA 1.682 57.727 56.048 -0.005 0.000 1.315 157 H CB -0.370 29.392 29.762 -0.001 0.000 1.380 157 H HN 0.404 nan 8.280 nan 0.000 0.513 158 A N 0.378 123.159 122.820 -0.065 0.000 1.865 158 A HA -0.151 4.169 4.320 0.000 0.000 0.217 158 A C 2.615 180.104 177.584 -0.159 0.000 1.191 158 A CA 1.802 53.760 52.037 -0.131 0.000 0.623 158 A CB -0.971 17.977 19.000 -0.088 0.000 0.826 158 A HN 0.454 nan 8.150 nan 0.000 0.444 159 L N -0.956 120.138 121.223 -0.215 0.000 2.156 159 L HA -0.126 4.214 4.340 0.000 0.000 0.208 159 L C 2.583 179.347 176.870 -0.177 0.000 1.095 159 L CA 1.624 56.261 54.840 -0.339 0.000 0.770 159 L CB -0.373 41.178 42.059 -0.847 0.000 0.914 159 L HN 0.426 nan 8.230 nan 0.000 0.439 160 K N 0.273 120.638 120.400 -0.058 0.000 2.057 160 K HA -0.220 4.100 4.320 0.000 0.000 0.207 160 K C 2.111 178.715 176.600 0.007 0.000 1.049 160 K CA 1.488 57.828 56.287 0.088 0.000 0.931 160 K CB -0.007 32.589 32.500 0.161 0.000 0.714 160 K HN 0.351 nan 8.250 nan 0.000 0.440 161 Q N 0.211 119.950 119.800 -0.101 0.000 2.291 161 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 161 Q C 0.740 176.703 176.000 -0.063 0.000 0.976 161 Q CA 0.682 56.415 55.803 -0.117 0.000 0.875 161 Q CB -0.012 28.593 28.738 -0.223 0.000 0.927 161 Q HN 0.361 nan 8.270 nan 0.000 0.450 162 I N 0.000 120.538 120.570 -0.053 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 162 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494