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 3bfk_1_E DATA FIRST_RESID 6 DATA SEQUENCE DYYDYLFKIV LIGDSGVGKS NLLSRFTRDE FNLXXXXXXG VEFATKSIQL DATA SEQUENCE XXXKIIKAQI WDTAXXXXXR AITSAYYRGA VGALLVYDIT KKNSFENIEK DATA SEQUENCE WLKELRDNAD SNIVILLVGN KSDLKHLRVI NDNDATQYAK KEKLAFIETS DATA SEQUENCE ALEATNVELA FHQLLNEIYN V 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.399 176.300 0.165 0.000 2.045 6 D CA 0.000 54.069 54.000 0.115 0.000 0.868 6 D CB 0.000 40.858 40.800 0.097 0.000 0.688 7 Y N 2.081 122.404 120.300 0.038 0.000 2.308 7 Y HA 0.527 5.082 4.550 0.007 0.000 0.329 7 Y C -1.189 174.740 175.900 0.047 0.000 1.111 7 Y CA -0.259 57.819 58.100 -0.037 0.000 1.179 7 Y CB 0.505 38.924 38.460 -0.069 0.000 1.201 7 Y HN 0.111 nan 8.280 nan 0.000 0.483 8 Y N 2.214 121.822 120.300 -1.154 0.000 2.597 8 Y HA 0.444 4.998 4.550 0.008 0.000 0.340 8 Y C -0.330 174.967 175.900 -1.006 0.000 1.097 8 Y CA -1.226 56.284 58.100 -0.984 0.000 1.037 8 Y CB 0.925 39.124 38.460 -0.435 0.000 1.305 8 Y HN 0.482 nan 8.280 nan 0.000 0.463 9 D N 0.396 120.493 120.400 -0.506 0.000 2.144 9 D HA 0.019 4.664 4.640 0.007 0.000 0.207 9 D C -0.546 175.431 176.300 -0.538 0.000 0.970 9 D CA 1.840 55.525 54.000 -0.525 0.000 0.853 9 D CB 0.109 40.636 40.800 -0.455 0.000 1.007 9 D HN 0.496 nan 8.370 nan 0.000 0.469 10 Y N -0.753 119.552 120.300 0.007 0.000 2.576 10 Y HA 0.514 5.068 4.550 0.007 0.000 0.346 10 Y C -0.456 175.345 175.900 -0.166 0.000 1.018 10 Y CA -1.000 57.063 58.100 -0.063 0.000 1.050 10 Y CB 2.012 40.302 38.460 -0.283 0.000 1.280 10 Y HN -0.272 nan 8.280 nan 0.000 0.474 11 L N 2.555 123.814 121.223 0.060 0.000 2.343 11 L HA 0.620 4.964 4.340 0.007 0.000 0.278 11 L C -1.991 174.964 176.870 0.142 0.000 0.996 11 L CA -0.428 54.371 54.840 -0.068 0.000 0.831 11 L CB 0.441 42.494 42.059 -0.010 0.000 1.232 11 L HN 0.422 nan 8.230 nan 0.000 0.413 12 F N 4.408 124.393 119.950 0.058 0.000 2.402 12 F HA 0.413 4.945 4.527 0.007 0.000 0.355 12 F C 0.278 176.123 175.800 0.075 0.000 1.123 12 F CA -1.098 56.942 58.000 0.067 0.000 1.021 12 F CB 1.386 40.428 39.000 0.072 0.000 1.160 12 F HN 0.380 nan 8.300 nan 0.000 0.451 13 K N 4.958 125.515 120.400 0.262 0.000 2.297 13 K HA 0.539 4.863 4.320 0.007 0.000 0.286 13 K C -0.921 175.784 176.600 0.176 0.000 1.053 13 K CA -0.084 56.335 56.287 0.220 0.000 0.940 13 K CB 0.493 33.073 32.500 0.133 0.000 1.019 13 K HN 0.655 nan 8.250 nan 0.000 0.475 14 I N 5.256 125.964 120.570 0.230 0.000 2.465 14 I HA 0.222 4.396 4.170 0.007 0.000 0.291 14 I C -0.413 175.815 176.117 0.186 0.000 1.014 14 I CA -1.307 60.102 61.300 0.181 0.000 1.093 14 I CB 1.957 40.093 38.000 0.228 0.000 1.267 14 I HN 0.373 nan 8.210 nan 0.000 0.431 15 V N 4.459 124.409 119.914 0.060 0.000 2.513 15 V HA 0.577 4.701 4.120 0.007 0.000 0.299 15 V C -0.697 175.457 176.094 0.101 0.000 1.035 15 V CA -0.806 61.498 62.300 0.006 0.000 0.889 15 V CB 1.727 33.337 31.823 -0.355 0.000 0.988 15 V HN 0.402 nan 8.190 nan 0.000 0.440 16 L N 6.095 127.423 121.223 0.175 0.000 2.292 16 L HA 0.706 5.050 4.340 0.007 0.000 0.284 16 L C -0.022 176.882 176.870 0.058 0.000 1.065 16 L CA -0.230 54.677 54.840 0.112 0.000 0.806 16 L CB 0.953 43.085 42.059 0.121 0.000 1.175 16 L HN 0.898 nan 8.230 nan 0.000 0.431 17 I N -0.352 120.182 120.570 -0.060 0.000 2.894 17 I HA 1.040 5.215 4.170 0.007 0.000 0.302 17 I C -0.003 175.809 176.117 -0.508 0.000 1.188 17 I CA -0.587 60.547 61.300 -0.277 0.000 1.014 17 I CB 2.460 40.388 38.000 -0.120 0.000 1.242 17 I HN 0.633 nan 8.210 nan 0.000 0.430 18 G N 2.228 110.344 108.800 -1.141 0.000 2.361 18 G HA2 0.125 4.090 3.960 0.007 0.000 0.305 18 G HA3 0.125 4.090 3.960 0.007 0.000 0.305 18 G C -1.936 172.500 174.900 -0.773 0.000 1.367 18 G CA -0.971 43.465 45.100 -1.107 0.000 0.951 18 G HN 0.745 nan 8.290 nan 0.000 0.615 19 D N 0.721 121.061 120.400 -0.099 0.000 2.449 19 D HA 0.404 5.048 4.640 0.007 0.000 0.236 19 D C 1.459 177.789 176.300 0.049 0.000 1.149 19 D CA 0.925 55.037 54.000 0.187 0.000 0.878 19 D CB 1.003 41.958 40.800 0.258 0.000 1.198 19 D HN 0.780 nan 8.370 nan 0.000 0.446 20 S N 0.242 115.991 115.700 0.082 0.000 2.560 20 S HA 0.390 4.864 4.470 0.007 0.000 0.284 20 S C 1.340 175.966 174.600 0.044 0.000 1.327 20 S CA -0.058 58.166 58.200 0.039 0.000 1.055 20 S CB 1.136 64.365 63.200 0.048 0.000 0.868 20 S HN 0.870 nan 8.310 nan 0.000 0.506 21 G N 0.690 109.504 108.800 0.024 0.000 2.176 21 G HA2 -0.318 3.646 3.960 0.007 0.000 0.253 21 G HA3 -0.318 3.646 3.960 0.007 0.000 0.253 21 G C 0.618 175.540 174.900 0.036 0.000 0.979 21 G CA 0.530 45.647 45.100 0.029 0.000 0.641 21 G HN 1.953 nan 8.290 nan 0.000 0.530 22 V N -2.245 117.688 119.914 0.032 0.000 2.871 22 V HA 0.544 4.668 4.120 0.007 0.000 0.256 22 V C 1.905 178.014 176.094 0.025 0.000 1.082 22 V CA 1.870 64.191 62.300 0.036 0.000 1.105 22 V CB -0.034 31.815 31.823 0.043 0.000 0.713 22 V HN 2.250 nan 8.190 nan 0.000 0.473 23 G N 0.014 108.826 108.800 0.021 0.000 2.151 23 G HA2 -0.184 3.781 3.960 0.007 0.000 0.140 23 G HA3 -0.184 3.781 3.960 0.007 0.000 0.140 23 G C 0.561 175.482 174.900 0.036 0.000 1.020 23 G CA 0.223 45.346 45.100 0.038 0.000 0.688 23 G HN 0.456 nan 8.290 nan 0.000 0.500 24 K N 0.994 121.402 120.400 0.013 0.000 2.032 24 K HA -0.114 4.211 4.320 0.007 0.000 0.209 24 K C 2.882 179.511 176.600 0.048 0.000 1.048 24 K CA 2.008 58.310 56.287 0.025 0.000 0.927 24 K CB -0.270 32.225 32.500 -0.007 0.000 0.712 24 K HN 0.601 nan 8.250 nan 0.000 0.441 25 S N 1.148 116.858 115.700 0.016 0.000 2.402 25 S HA -0.089 4.385 4.470 0.007 0.000 0.229 25 S C 1.714 176.314 174.600 0.000 0.000 1.021 25 S CA 0.991 59.194 58.200 0.003 0.000 0.974 25 S CB -0.231 62.952 63.200 -0.030 0.000 0.800 25 S HN 0.208 nan 8.310 nan 0.000 0.484 26 N N 1.415 120.112 118.700 -0.006 0.000 2.409 26 N HA 0.166 4.911 4.740 0.007 0.000 0.179 26 N C 1.648 177.260 175.510 0.170 0.000 1.032 26 N CA 0.785 53.852 53.050 0.028 0.000 0.898 26 N CB -0.330 38.131 38.487 -0.044 0.000 0.971 26 N HN 0.436 nan 8.380 nan 0.000 0.441 27 L N 0.272 121.597 121.223 0.169 0.000 2.056 27 L HA -0.121 4.224 4.340 0.007 0.000 0.207 27 L C 2.250 179.287 176.870 0.278 0.000 1.078 27 L CA 0.544 55.531 54.840 0.245 0.000 0.749 27 L CB -0.307 41.887 42.059 0.224 0.000 0.901 27 L HN 0.107 nan 8.230 nan 0.000 0.433 28 L N -0.170 121.167 121.223 0.191 0.000 2.017 28 L HA -0.191 4.153 4.340 0.007 0.000 0.208 28 L C 2.834 179.743 176.870 0.065 0.000 1.073 28 L CA 2.255 57.169 54.840 0.123 0.000 0.745 28 L CB -0.679 41.425 42.059 0.076 0.000 0.894 28 L HN 0.383 nan 8.230 nan 0.000 0.432 29 S N -0.760 114.969 115.700 0.048 0.000 2.368 29 S HA -0.258 4.217 4.470 0.007 0.000 0.225 29 S C 2.207 176.839 174.600 0.052 0.000 1.030 29 S CA 1.047 59.257 58.200 0.016 0.000 0.999 29 S CB -0.632 62.564 63.200 -0.007 0.000 0.844 29 S HN 0.452 nan 8.310 nan 0.000 0.459 30 R N 0.964 121.543 120.500 0.131 0.000 2.083 30 R HA -0.006 4.338 4.340 0.007 0.000 0.237 30 R C 1.938 178.308 176.300 0.115 0.000 1.137 30 R CA 1.802 57.991 56.100 0.148 0.000 0.951 30 R CB -1.297 29.128 30.300 0.209 0.000 0.851 30 R HN 0.513 nan 8.270 nan 0.000 0.434 31 F N 0.612 120.542 119.950 -0.034 0.000 2.163 31 F HA -0.068 4.463 4.527 0.007 0.000 0.297 31 F C 2.120 177.815 175.800 -0.175 0.000 1.094 31 F CA 2.072 59.985 58.000 -0.145 0.000 1.290 31 F CB -0.675 38.053 39.000 -0.453 0.000 1.017 31 F HN 0.240 nan 8.300 nan 0.000 0.483 32 T N -1.348 113.051 114.554 -0.258 0.000 3.014 32 T HA -0.020 4.334 4.350 0.007 0.000 0.263 32 T C 1.438 175.989 174.700 -0.248 0.000 1.078 32 T CA 0.854 62.756 62.100 -0.331 0.000 1.135 32 T CB -0.275 68.479 68.868 -0.191 0.000 0.895 32 T HN 0.504 nan 8.240 nan 0.000 0.480 33 R N -0.079 120.326 120.500 -0.160 0.000 2.534 33 R HA 0.247 4.592 4.340 0.007 0.000 0.438 33 R C -0.341 175.917 176.300 -0.071 0.000 0.913 33 R CA -0.081 55.948 56.100 -0.118 0.000 1.130 33 R CB -0.508 29.731 30.300 -0.102 0.000 1.611 33 R HN 0.049 nan 8.270 nan 0.000 0.571 34 D N 1.787 122.152 120.400 -0.059 0.000 2.737 34 D HA -0.168 4.477 4.640 0.007 0.000 0.233 34 D C -0.949 175.364 176.300 0.022 0.000 1.155 34 D CA 1.393 55.384 54.000 -0.015 0.000 0.667 34 D CB -0.517 40.263 40.800 -0.034 0.000 1.060 34 D HN 0.682 nan 8.370 nan 0.000 0.427 35 E N -0.659 119.566 120.200 0.040 0.000 2.244 35 E HA 0.669 5.023 4.350 0.007 0.000 0.266 35 E C -0.541 176.154 176.600 0.159 0.000 0.914 35 E CA -0.839 55.602 56.400 0.069 0.000 0.794 35 E CB 1.808 31.516 29.700 0.014 0.000 1.210 35 E HN 0.111 nan 8.360 nan 0.000 0.414 36 F N 1.526 121.470 119.950 -0.008 0.000 2.601 36 F HA 0.480 5.011 4.527 0.006 0.000 0.309 36 F C -1.444 174.354 175.800 -0.003 0.000 1.089 36 F CA -0.628 57.372 58.000 -0.000 0.000 0.940 36 F CB 1.750 40.753 39.000 0.005 0.000 1.273 36 F HN 0.274 nan 8.300 nan 0.000 0.450 37 N N 3.873 122.128 118.700 -0.742 0.000 2.352 37 N HA 0.591 5.335 4.740 0.007 0.000 0.291 37 N C -0.259 174.895 175.510 -0.594 0.000 1.040 37 N CA -0.254 52.524 53.050 -0.454 0.000 0.864 37 N CB 1.986 40.313 38.487 -0.266 0.000 1.440 37 N HN 0.795 nan 8.380 nan 0.000 0.483 46 V N 1.834 121.824 119.914 0.127 0.000 2.841 46 V HA 0.701 4.825 4.120 0.007 0.000 0.310 46 V C -0.889 175.370 176.094 0.274 0.000 1.090 46 V CA -0.296 62.146 62.300 0.237 0.000 0.930 46 V CB 1.787 33.800 31.823 0.316 0.000 1.014 46 V HN 0.885 nan 8.190 nan 0.000 0.425 47 E N 4.039 124.426 120.200 0.311 0.000 2.430 47 E HA 0.751 5.105 4.350 0.007 0.000 0.279 47 E C -1.679 174.963 176.600 0.069 0.000 1.003 47 E CA -0.850 55.654 56.400 0.173 0.000 0.801 47 E CB 2.673 32.395 29.700 0.037 0.000 1.313 47 E HN 0.551 nan 8.360 nan 0.000 0.459 48 F N -0.130 119.579 119.950 -0.402 0.000 2.643 48 F HA 0.954 5.486 4.527 0.007 0.000 0.314 48 F C -1.602 173.943 175.800 -0.425 0.000 1.096 48 F CA -0.641 56.932 58.000 -0.712 0.000 0.953 48 F CB 1.820 39.794 39.000 -1.710 0.000 1.345 48 F HN 0.815 nan 8.300 nan 0.000 0.468 49 A N 0.949 123.503 122.820 -0.442 0.000 2.610 49 A HA 0.820 5.144 4.320 0.007 0.000 0.291 49 A C -1.031 176.446 177.584 -0.178 0.000 1.086 49 A CA -0.278 51.511 52.037 -0.414 0.000 0.677 49 A CB 1.348 20.173 19.000 -0.293 0.000 1.278 49 A HN 1.388 nan 8.150 nan 0.000 0.414 50 T N -1.016 113.436 114.554 -0.169 0.000 2.907 50 T HA 0.833 5.188 4.350 0.007 0.000 0.292 50 T C -0.739 173.877 174.700 -0.139 0.000 1.043 50 T CA -0.752 61.290 62.100 -0.098 0.000 1.003 50 T CB 1.885 70.716 68.868 -0.061 0.000 1.084 50 T HN 1.004 nan 8.240 nan 0.000 0.483 51 K N 0.658 120.982 120.400 -0.127 0.000 2.557 51 K HA 0.600 4.925 4.320 0.007 0.000 0.261 51 K C -1.536 174.987 176.600 -0.128 0.000 0.932 51 K CA -0.403 55.769 56.287 -0.192 0.000 0.829 51 K CB 2.159 34.421 32.500 -0.397 0.000 1.358 51 K HN 0.784 nan 8.250 nan 0.000 0.430 52 S N 3.623 119.246 115.700 -0.128 0.000 2.501 52 S HA 0.782 5.257 4.470 0.007 0.000 0.301 52 S C -0.514 174.041 174.600 -0.075 0.000 1.096 52 S CA -0.855 57.288 58.200 -0.095 0.000 1.063 52 S CB 0.488 63.643 63.200 -0.075 0.000 1.042 52 S HN 0.605 nan 8.310 nan 0.000 0.494 53 I N -0.467 120.063 120.570 -0.067 0.000 2.802 53 I HA 0.607 4.782 4.170 0.007 0.000 0.298 53 I C -1.154 174.920 176.117 -0.073 0.000 1.176 53 I CA -1.001 60.258 61.300 -0.068 0.000 1.025 53 I CB 2.112 40.030 38.000 -0.137 0.000 1.243 53 I HN 0.521 nan 8.210 nan 0.000 0.424 54 Q N 4.026 123.796 119.800 -0.050 0.000 2.290 54 Q HA 0.615 4.960 4.340 0.007 0.000 0.259 54 Q C -1.281 174.682 176.000 -0.062 0.000 0.941 54 Q CA -0.636 55.140 55.803 -0.045 0.000 0.912 54 Q CB 1.671 30.403 28.738 -0.010 0.000 1.244 54 Q HN 0.715 nan 8.270 nan 0.000 0.441 60 I N 4.129 124.679 120.570 -0.033 0.000 2.359 60 I HA 0.286 4.461 4.170 0.007 0.000 0.284 60 I C 0.010 176.076 176.117 -0.086 0.000 1.018 60 I CA -0.982 60.282 61.300 -0.060 0.000 1.173 60 I CB 0.795 38.761 38.000 -0.057 0.000 1.326 60 I HN 0.289 nan 8.210 nan 0.000 0.462 61 I N 6.140 126.643 120.570 -0.113 0.000 2.395 61 I HA 0.222 4.396 4.170 0.007 0.000 0.289 61 I C 0.421 176.421 176.117 -0.195 0.000 1.023 61 I CA -0.404 60.777 61.300 -0.199 0.000 1.350 61 I CB 1.044 38.896 38.000 -0.248 0.000 1.409 61 I HN 0.530 nan 8.210 nan 0.000 0.507 62 K N 5.463 125.680 120.400 -0.304 0.000 2.253 62 K HA 0.571 4.896 4.320 0.007 0.000 0.277 62 K C -0.578 175.898 176.600 -0.206 0.000 1.053 62 K CA -0.461 55.608 56.287 -0.363 0.000 0.892 62 K CB 1.026 33.003 32.500 -0.872 0.000 1.102 62 K HN 0.766 nan 8.250 nan 0.000 0.469 63 A N 4.772 127.551 122.820 -0.068 0.000 2.269 63 A HA 0.134 4.459 4.320 0.007 0.000 0.302 63 A C -0.414 177.199 177.584 0.048 0.000 1.266 63 A CA -0.397 51.680 52.037 0.066 0.000 0.894 63 A CB 0.423 19.530 19.000 0.178 0.000 1.147 63 A HN 0.804 nan 8.150 nan 0.000 0.537 64 Q N 3.447 123.300 119.800 0.089 0.000 2.466 64 Q HA 0.507 4.852 4.340 0.007 0.000 0.242 64 Q C -1.441 174.643 176.000 0.140 0.000 1.046 64 Q CA -0.213 55.645 55.803 0.091 0.000 0.841 64 Q CB 0.377 29.183 28.738 0.113 0.000 1.193 64 Q HN 0.739 nan 8.270 nan 0.000 0.508 65 I N 3.470 124.067 120.570 0.046 0.000 2.377 65 I HA 0.395 4.570 4.170 0.007 0.000 0.293 65 I C -0.887 175.231 176.117 0.001 0.000 0.987 65 I CA -0.587 60.784 61.300 0.118 0.000 1.185 65 I CB 0.918 38.987 38.000 0.115 0.000 1.341 65 I HN 0.496 nan 8.210 nan 0.000 0.455 66 W N 4.340 125.701 121.300 0.102 0.000 2.689 66 W HA 0.561 5.225 4.660 0.007 0.000 0.340 66 W C -0.499 176.132 176.519 0.188 0.000 1.060 66 W CA -0.277 57.145 57.345 0.128 0.000 1.218 66 W CB 1.336 30.771 29.460 -0.042 0.000 1.410 66 W HN 0.280 nan 8.180 nan 0.000 0.528 67 D N 0.203 120.873 120.400 0.450 0.000 2.756 67 D HA 0.604 5.248 4.640 0.007 0.000 0.226 67 D C -1.044 175.404 176.300 0.247 0.000 1.186 67 D CA -0.353 53.820 54.000 0.288 0.000 0.845 67 D CB 1.825 42.713 40.800 0.146 0.000 1.610 67 D HN 0.266 nan 8.370 nan 0.000 0.465 68 T N -0.400 114.192 114.554 0.064 0.000 2.907 68 T HA 0.866 5.220 4.350 0.007 0.000 0.292 68 T C -0.010 174.665 174.700 -0.041 0.000 1.043 68 T CA -0.809 61.267 62.100 -0.040 0.000 1.003 68 T CB 1.586 70.292 68.868 -0.269 0.000 1.084 68 T HN 0.432 nan 8.240 nan 0.000 0.483 76 A N 0.934 123.774 122.820 0.034 0.000 1.897 76 A HA -0.048 4.276 4.320 0.007 0.000 0.215 76 A C 1.730 179.341 177.584 0.045 0.000 1.181 76 A CA 1.706 53.764 52.037 0.034 0.000 0.620 76 A CB -0.656 18.360 19.000 0.028 0.000 0.821 76 A HN 0.633 nan 8.150 nan 0.000 0.443 77 I N -1.902 118.696 120.570 0.047 0.000 3.176 77 I HA -0.073 4.101 4.170 0.007 0.000 0.275 77 I C 1.570 177.749 176.117 0.103 0.000 1.298 77 I CA 1.575 62.911 61.300 0.061 0.000 1.445 77 I CB -0.899 37.134 38.000 0.055 0.000 1.075 77 I HN 0.145 nan 8.210 nan 0.000 0.482 78 T N 0.977 115.601 114.554 0.116 0.000 2.607 78 T HA -0.243 4.111 4.350 0.007 0.000 0.267 78 T C 2.037 176.894 174.700 0.261 0.000 1.049 78 T CA 2.285 64.512 62.100 0.212 0.000 1.162 78 T CB -0.469 68.515 68.868 0.192 0.000 0.863 78 T HN 0.548 nan 8.240 nan 0.000 0.424 79 S N 0.868 116.659 115.700 0.151 0.000 2.374 79 S HA -0.160 4.315 4.470 0.007 0.000 0.227 79 S C 2.313 176.977 174.600 0.107 0.000 1.037 79 S CA 1.563 59.833 58.200 0.116 0.000 1.024 79 S CB -0.584 62.649 63.200 0.056 0.000 0.861 79 S HN 0.544 nan 8.310 nan 0.000 0.456 80 A N -0.267 122.597 122.820 0.073 0.000 1.897 80 A HA 0.012 4.336 4.320 0.007 0.000 0.215 80 A C 2.005 179.556 177.584 -0.055 0.000 1.181 80 A CA 1.478 53.517 52.037 0.004 0.000 0.620 80 A CB -1.168 17.831 19.000 -0.002 0.000 0.821 80 A HN 0.728 nan 8.150 nan 0.000 0.443 81 Y N -0.835 119.385 120.300 -0.134 0.000 2.165 81 Y HA -0.279 4.275 4.550 0.008 0.000 0.286 81 Y C 2.035 177.739 175.900 -0.327 0.000 1.155 81 Y CA 2.101 60.032 58.100 -0.282 0.000 1.164 81 Y CB -0.411 37.910 38.460 -0.231 0.000 0.978 81 Y HN 0.394 nan 8.280 nan 0.000 0.513 82 Y N 0.049 120.299 120.300 -0.083 0.000 2.457 82 Y HA 0.045 4.600 4.550 0.007 0.000 0.292 82 Y C 1.330 177.128 175.900 -0.170 0.000 1.125 82 Y CA 0.707 58.726 58.100 -0.134 0.000 1.254 82 Y CB -0.257 38.204 38.460 0.001 0.000 1.012 82 Y HN -0.139 nan 8.280 nan 0.000 0.555 83 R N 0.492 120.980 120.500 -0.020 0.000 2.480 83 R HA 0.156 4.501 4.340 0.007 0.000 0.303 83 R C 1.109 177.352 176.300 -0.096 0.000 0.985 83 R CA 1.096 57.170 56.100 -0.043 0.000 1.051 83 R CB -0.277 29.992 30.300 -0.051 0.000 0.935 83 R HN 0.549 nan 8.270 nan 0.000 0.410 84 G N 2.217 110.987 108.800 -0.049 0.000 2.184 84 G HA2 -0.333 3.631 3.960 0.007 0.000 0.264 84 G HA3 -0.333 3.631 3.960 0.007 0.000 0.264 84 G C 0.082 174.958 174.900 -0.040 0.000 0.975 84 G CA 0.129 45.204 45.100 -0.041 0.000 0.642 84 G HN 0.914 nan 8.290 nan 0.000 0.536 85 A N 0.178 122.964 122.820 -0.057 0.000 2.451 85 A HA 0.646 4.970 4.320 0.007 0.000 0.266 85 A C 1.523 179.098 177.584 -0.015 0.000 1.119 85 A CA 0.633 52.644 52.037 -0.043 0.000 0.786 85 A CB 0.737 19.700 19.000 -0.061 0.000 1.061 85 A HN 1.618 nan 8.150 nan 0.000 0.503 86 V N 0.978 120.877 119.914 -0.025 0.000 3.621 86 V HA 0.570 4.694 4.120 0.007 0.000 0.285 86 V C 0.702 176.735 176.094 -0.102 0.000 1.346 86 V CA 0.575 62.820 62.300 -0.093 0.000 1.104 86 V CB -0.594 31.113 31.823 -0.193 0.000 0.913 86 V HN 1.139 nan 8.190 nan 0.000 0.432 87 G N -0.845 107.937 108.800 -0.031 0.000 2.704 87 G HA2 0.834 4.798 3.960 0.007 0.000 0.293 87 G HA3 0.834 4.798 3.960 0.007 0.000 0.293 87 G C -1.371 173.550 174.900 0.035 0.000 1.421 87 G CA -0.239 44.856 45.100 -0.007 0.000 0.870 87 G HN 0.978 nan 8.290 nan 0.000 0.492 88 A N -0.116 122.726 122.820 0.037 0.000 2.574 88 A HA 0.763 5.088 4.320 0.007 0.000 0.297 88 A C -1.899 175.700 177.584 0.026 0.000 1.062 88 A CA -0.540 51.530 52.037 0.056 0.000 0.686 88 A CB 1.794 20.860 19.000 0.110 0.000 1.285 88 A HN 0.794 nan 8.150 nan 0.000 0.403 89 L N 1.476 122.708 121.223 0.014 0.000 2.298 89 L HA 0.487 4.831 4.340 0.007 0.000 0.284 89 L C -0.450 176.433 176.870 0.021 0.000 1.013 89 L CA 0.020 54.843 54.840 -0.028 0.000 0.824 89 L CB 1.436 43.428 42.059 -0.112 0.000 1.221 89 L HN 0.679 nan 8.230 nan 0.000 0.418 90 L N 5.050 126.313 121.223 0.066 0.000 2.264 90 L HA 0.545 4.889 4.340 0.007 0.000 0.287 90 L C -0.936 176.012 176.870 0.130 0.000 1.039 90 L CA -0.507 54.397 54.840 0.107 0.000 0.829 90 L CB 1.022 43.193 42.059 0.187 0.000 1.211 90 L HN 0.314 nan 8.230 nan 0.000 0.427 91 V N 5.021 124.968 119.914 0.054 0.000 2.459 91 V HA 0.441 4.565 4.120 0.007 0.000 0.295 91 V C -0.536 175.648 176.094 0.150 0.000 1.029 91 V CA -0.612 61.718 62.300 0.051 0.000 0.874 91 V CB 1.374 33.176 31.823 -0.035 0.000 0.985 91 V HN 0.637 nan 8.190 nan 0.000 0.438 92 Y N 0.930 121.293 120.300 0.106 0.000 2.662 92 Y HA 0.846 5.400 4.550 0.006 0.000 0.335 92 Y C -0.801 175.163 175.900 0.108 0.000 1.066 92 Y CA -1.514 56.666 58.100 0.133 0.000 1.116 92 Y CB 1.514 40.117 38.460 0.237 0.000 1.308 92 Y HN 0.508 nan 8.280 nan 0.000 0.502 93 D N 0.901 121.447 120.400 0.244 0.000 2.344 93 D HA 0.286 4.930 4.640 0.007 0.000 0.239 93 D C 0.457 176.880 176.300 0.205 0.000 1.064 93 D CA -0.491 53.572 54.000 0.106 0.000 0.829 93 D CB 1.314 42.176 40.800 0.105 0.000 1.129 93 D HN 0.752 nan 8.370 nan 0.000 0.506 94 I N 2.301 122.921 120.570 0.082 0.000 2.700 94 I HA -0.199 3.976 4.170 0.007 0.000 0.261 94 I C 2.002 178.172 176.117 0.088 0.000 1.219 94 I CA 1.282 62.668 61.300 0.144 0.000 1.463 94 I CB -0.119 37.912 38.000 0.051 0.000 1.092 94 I HN 0.501 nan 8.210 nan 0.000 0.452 95 T N -2.914 111.673 114.554 0.055 0.000 3.086 95 T HA 0.133 4.488 4.350 0.007 0.000 0.250 95 T C 0.712 175.437 174.700 0.043 0.000 1.074 95 T CA -0.137 61.974 62.100 0.019 0.000 0.988 95 T CB -0.006 68.849 68.868 -0.021 0.000 0.988 95 T HN 0.101 nan 8.240 nan 0.000 0.530 96 K N 1.472 121.926 120.400 0.089 0.000 2.575 96 K HA 0.322 4.646 4.320 0.007 0.000 0.236 96 K C 0.616 177.287 176.600 0.119 0.000 0.976 96 K CA -0.412 55.931 56.287 0.093 0.000 0.985 96 K CB 1.724 34.285 32.500 0.101 0.000 1.198 96 K HN 0.059 nan 8.250 nan 0.000 0.464 97 K N 1.793 122.243 120.400 0.084 0.000 2.074 97 K HA -0.237 4.087 4.320 0.007 0.000 0.209 97 K C 1.466 178.131 176.600 0.109 0.000 1.048 97 K CA 1.895 58.235 56.287 0.089 0.000 0.926 97 K CB 0.087 32.619 32.500 0.053 0.000 0.713 97 K HN 0.306 nan 8.250 nan 0.000 0.444 98 N N 0.173 118.923 118.700 0.084 0.000 2.289 98 N HA -0.134 4.610 4.740 0.007 0.000 0.184 98 N C 1.592 177.160 175.510 0.096 0.000 1.016 98 N CA 1.499 54.589 53.050 0.067 0.000 0.872 98 N CB -0.096 38.422 38.487 0.052 0.000 0.973 98 N HN 0.343 nan 8.380 nan 0.000 0.433 99 S N -1.106 114.684 115.700 0.150 0.000 2.399 99 S HA -0.137 4.338 4.470 0.007 0.000 0.231 99 S C 1.924 176.661 174.600 0.227 0.000 1.022 99 S CA 0.549 58.876 58.200 0.212 0.000 0.983 99 S CB -0.704 62.640 63.200 0.241 0.000 0.803 99 S HN 0.385 nan 8.310 nan 0.000 0.480 100 F N 2.818 122.756 119.950 -0.021 0.000 2.187 100 F HA 0.159 4.690 4.527 0.007 0.000 0.295 100 F C 2.390 178.051 175.800 -0.232 0.000 1.091 100 F CA 1.261 59.089 58.000 -0.286 0.000 1.308 100 F CB -0.345 38.349 39.000 -0.509 0.000 1.030 100 F HN 0.056 nan 8.300 nan 0.000 0.487 101 E N 0.523 120.625 120.200 -0.163 0.000 2.130 101 E HA -0.250 4.104 4.350 0.007 0.000 0.196 101 E C 1.670 178.128 176.600 -0.236 0.000 0.998 101 E CA 1.323 57.578 56.400 -0.242 0.000 0.806 101 E CB -0.729 28.918 29.700 -0.088 0.000 0.738 101 E HN 0.462 nan 8.360 nan 0.000 0.459 102 N N 0.722 119.359 118.700 -0.105 0.000 2.512 102 N HA -0.054 4.690 4.740 0.007 0.000 0.183 102 N C 1.708 177.217 175.510 -0.002 0.000 1.073 102 N CA 0.198 53.211 53.050 -0.060 0.000 0.911 102 N CB -0.066 38.460 38.487 0.065 0.000 0.964 102 N HN 0.178 nan 8.380 nan 0.000 0.447 103 I N 1.998 122.535 120.570 -0.054 0.000 2.163 103 I HA -0.282 3.892 4.170 0.007 0.000 0.243 103 I C 2.315 178.446 176.117 0.023 0.000 1.085 103 I CA 1.257 62.580 61.300 0.038 0.000 1.347 103 I CB -0.964 36.906 38.000 -0.217 0.000 1.044 103 I HN 0.390 nan 8.210 nan 0.000 0.408 104 E N 1.434 121.543 120.200 -0.152 0.000 2.130 104 E HA -0.262 4.092 4.350 0.007 0.000 0.196 104 E C 1.947 178.536 176.600 -0.019 0.000 0.998 104 E CA 1.299 57.682 56.400 -0.027 0.000 0.806 104 E CB -0.370 29.277 29.700 -0.088 0.000 0.738 104 E HN 0.497 nan 8.360 nan 0.000 0.459 105 K N 0.300 120.634 120.400 -0.109 0.000 2.057 105 K HA -0.114 4.210 4.320 0.007 0.000 0.206 105 K C 1.898 178.401 176.600 -0.162 0.000 1.050 105 K CA 1.728 57.895 56.287 -0.200 0.000 0.935 105 K CB -0.291 31.989 32.500 -0.366 0.000 0.715 105 K HN 0.288 nan 8.250 nan 0.000 0.439 106 W N 1.252 122.567 121.300 0.025 0.000 2.363 106 W HA -0.152 4.512 4.660 0.006 0.000 0.296 106 W C 2.053 178.625 176.519 0.088 0.000 1.212 106 W CA -0.110 57.280 57.345 0.074 0.000 1.260 106 W CB -0.358 29.156 29.460 0.091 0.000 1.131 106 W HN 0.060 nan 8.180 nan 0.000 0.530 107 L N 1.422 122.810 121.223 0.274 0.000 2.083 107 L HA -0.157 4.187 4.340 0.007 0.000 0.209 107 L C 2.380 179.304 176.870 0.089 0.000 1.083 107 L CA 1.937 56.885 54.840 0.180 0.000 0.752 107 L CB -1.034 41.125 42.059 0.167 0.000 0.899 107 L HN -0.163 nan 8.230 nan 0.000 0.433 108 K N 0.180 120.609 120.400 0.048 0.000 2.026 108 K HA -0.239 4.085 4.320 0.007 0.000 0.208 108 K C 2.160 178.744 176.600 -0.027 0.000 1.048 108 K CA 1.995 58.277 56.287 -0.007 0.000 0.929 108 K CB -0.447 32.032 32.500 -0.035 0.000 0.713 108 K HN 0.510 nan 8.250 nan 0.000 0.439 109 E N 0.088 120.292 120.200 0.006 0.000 2.085 109 E HA -0.226 4.129 4.350 0.007 0.000 0.194 109 E C 2.054 178.545 176.600 -0.182 0.000 0.994 109 E CA 1.413 57.812 56.400 -0.002 0.000 0.801 109 E CB -0.184 29.617 29.700 0.169 0.000 0.743 109 E HN 0.422 nan 8.360 nan 0.000 0.453 110 L N 0.577 121.740 121.223 -0.102 0.000 2.056 110 L HA -0.174 4.170 4.340 0.007 0.000 0.207 110 L C 2.536 179.247 176.870 -0.265 0.000 1.078 110 L CA 1.125 55.787 54.840 -0.297 0.000 0.749 110 L CB -0.152 41.968 42.059 0.102 0.000 0.901 110 L HN 0.061 nan 8.230 nan 0.000 0.433 111 R N 0.126 120.553 120.500 -0.122 0.000 2.096 111 R HA -0.142 4.202 4.340 0.007 0.000 0.235 111 R C 1.713 177.937 176.300 -0.127 0.000 1.127 111 R CA 1.437 57.478 56.100 -0.099 0.000 0.968 111 R CB -1.018 29.247 30.300 -0.057 0.000 0.861 111 R HN 0.487 nan 8.270 nan 0.000 0.440 112 D N 0.001 120.313 120.400 -0.147 0.000 2.269 112 D HA -0.037 4.607 4.640 0.007 0.000 0.208 112 D C 1.060 177.260 176.300 -0.166 0.000 0.963 112 D CA 0.805 54.727 54.000 -0.130 0.000 0.864 112 D CB 0.058 40.798 40.800 -0.101 0.000 0.936 112 D HN 0.258 nan 8.370 nan 0.000 0.505 113 N N -0.716 117.804 118.700 -0.300 0.000 2.211 113 N HA 0.148 4.892 4.740 0.007 0.000 0.216 113 N C 0.146 175.506 175.510 -0.250 0.000 1.240 113 N CA -0.024 52.841 53.050 -0.308 0.000 0.895 113 N CB 1.563 39.777 38.487 -0.455 0.000 1.102 113 N HN -0.034 nan 8.380 nan 0.000 0.498 114 A N 0.841 123.494 122.820 -0.279 0.000 2.294 114 A HA 0.354 4.679 4.320 0.007 0.000 0.330 114 A C -0.365 177.186 177.584 -0.055 0.000 1.133 114 A CA -0.373 51.613 52.037 -0.086 0.000 0.836 114 A CB 0.843 19.834 19.000 -0.016 0.000 1.190 114 A HN 0.087 nan 8.150 nan 0.000 0.492 115 D N 0.296 120.683 120.400 -0.022 0.000 2.478 115 D HA 0.059 4.703 4.640 0.007 0.000 0.234 115 D C 1.596 177.876 176.300 -0.035 0.000 1.154 115 D CA 1.184 55.167 54.000 -0.028 0.000 0.874 115 D CB 0.777 41.562 40.800 -0.025 0.000 1.198 115 D HN 0.514 nan 8.370 nan 0.000 0.455 116 S N 2.211 117.889 115.700 -0.037 0.000 2.447 116 S HA -0.156 4.319 4.470 0.007 0.000 0.233 116 S C 0.986 175.563 174.600 -0.038 0.000 1.006 116 S CA 0.985 59.163 58.200 -0.038 0.000 0.957 116 S CB -0.354 62.824 63.200 -0.036 0.000 0.773 116 S HN 0.608 nan 8.310 nan 0.000 0.507 117 N N 0.625 119.300 118.700 -0.042 0.000 2.270 117 N HA 0.370 5.115 4.740 0.007 0.000 0.198 117 N C 0.086 175.562 175.510 -0.058 0.000 1.117 117 N CA -0.187 52.832 53.050 -0.051 0.000 0.845 117 N CB 0.174 38.626 38.487 -0.060 0.000 0.980 117 N HN 0.466 nan 8.380 nan 0.000 0.486 118 I N 1.702 122.246 120.570 -0.043 0.000 2.845 118 I HA -0.096 4.078 4.170 0.007 0.000 0.296 118 I C -0.314 175.782 176.117 -0.035 0.000 1.216 118 I CA 0.147 61.425 61.300 -0.036 0.000 1.438 118 I CB 0.578 38.579 38.000 0.002 0.000 1.342 118 I HN -0.206 nan 8.210 nan 0.000 0.577 119 V N 8.839 128.725 119.914 -0.047 0.000 2.407 119 V HA 0.351 4.475 4.120 0.007 0.000 0.278 119 V C 0.159 176.247 176.094 -0.009 0.000 1.037 119 V CA -0.315 61.963 62.300 -0.036 0.000 0.900 119 V CB 1.304 33.092 31.823 -0.058 0.000 0.983 119 V HN 0.456 nan 8.190 nan 0.000 0.459 120 I N 5.818 126.393 120.570 0.008 0.000 2.436 120 I HA 0.448 4.622 4.170 0.007 0.000 0.289 120 I C -0.860 175.280 176.117 0.039 0.000 1.010 120 I CA -0.694 60.626 61.300 0.033 0.000 1.098 120 I CB 1.910 39.942 38.000 0.054 0.000 1.266 120 I HN 0.399 nan 8.210 nan 0.000 0.434 121 L N 7.526 128.769 121.223 0.033 0.000 2.319 121 L HA 0.519 4.864 4.340 0.007 0.000 0.281 121 L C -0.991 175.934 176.870 0.092 0.000 1.005 121 L CA -0.551 54.311 54.840 0.037 0.000 0.828 121 L CB 1.381 43.412 42.059 -0.046 0.000 1.227 121 L HN 0.506 nan 8.230 nan 0.000 0.415 122 L N 6.410 127.755 121.223 0.203 0.000 2.360 122 L HA 0.472 4.817 4.340 0.007 0.000 0.276 122 L C -0.813 176.259 176.870 0.336 0.000 1.121 122 L CA 0.440 55.485 54.840 0.342 0.000 0.845 122 L CB 0.977 43.328 42.059 0.486 0.000 1.143 122 L HN 0.462 nan 8.230 nan 0.000 0.452 123 V N 4.995 125.037 119.914 0.215 0.000 2.407 123 V HA 0.553 4.678 4.120 0.007 0.000 0.291 123 V C 0.554 176.495 176.094 -0.255 0.000 1.018 123 V CA -0.464 61.832 62.300 -0.007 0.000 0.842 123 V CB 1.340 33.096 31.823 -0.111 0.000 0.996 123 V HN 0.902 nan 8.190 nan 0.000 0.426 124 G N 2.964 111.529 108.800 -0.391 0.000 2.404 124 G HA2 0.393 4.358 3.960 0.007 0.000 0.316 124 G HA3 0.393 4.358 3.960 0.007 0.000 0.316 124 G C -0.360 174.278 174.900 -0.437 0.000 1.074 124 G CA -0.280 44.263 45.100 -0.929 0.000 0.989 124 G HN 0.610 nan 8.290 nan 0.000 0.430 125 N N 1.219 119.700 118.700 -0.364 0.000 2.476 125 N HA 0.336 5.080 4.740 0.007 0.000 0.275 125 N C 0.493 175.943 175.510 -0.099 0.000 1.190 125 N CA -0.513 52.438 53.050 -0.165 0.000 0.977 125 N CB 0.564 38.995 38.487 -0.093 0.000 1.200 125 N HN 0.512 nan 8.380 nan 0.000 0.515 126 K N -0.821 119.551 120.400 -0.048 0.000 3.263 126 K HA -0.148 4.177 4.320 0.007 0.000 0.277 126 K C 0.339 176.919 176.600 -0.034 0.000 1.207 126 K CA 0.744 57.018 56.287 -0.022 0.000 0.818 126 K CB -2.368 30.131 32.500 -0.002 0.000 1.313 126 K HN 0.645 nan 8.250 nan 0.000 0.512 127 S N 0.207 115.879 115.700 -0.047 0.000 2.481 127 S HA -0.147 4.327 4.470 0.007 0.000 0.231 127 S C 1.530 176.118 174.600 -0.020 0.000 0.996 127 S CA 1.152 59.328 58.200 -0.039 0.000 0.942 127 S CB -0.115 63.051 63.200 -0.056 0.000 0.768 127 S HN 0.479 nan 8.310 nan 0.000 0.520 128 D N 2.115 122.503 120.400 -0.019 0.000 2.218 128 D HA -0.137 4.507 4.640 0.007 0.000 0.204 128 D C 0.967 177.296 176.300 0.049 0.000 0.976 128 D CA 0.592 54.592 54.000 0.001 0.000 0.853 128 D CB -0.501 40.287 40.800 -0.021 0.000 0.939 128 D HN 0.467 nan 8.370 nan 0.000 0.481 129 L N 1.392 122.632 121.223 0.028 0.000 2.533 129 L HA 0.145 4.490 4.340 0.007 0.000 0.239 129 L C 2.063 178.904 176.870 -0.048 0.000 1.376 129 L CA -0.357 54.482 54.840 -0.001 0.000 1.240 129 L CB -0.077 41.916 42.059 -0.109 0.000 1.487 129 L HN -0.045 nan 8.230 nan 0.000 0.419 130 K N 1.117 121.593 120.400 0.127 0.000 2.074 130 K HA -0.239 4.085 4.320 0.007 0.000 0.209 130 K C 2.120 178.780 176.600 0.099 0.000 1.048 130 K CA 1.848 58.198 56.287 0.105 0.000 0.926 130 K CB 0.008 32.579 32.500 0.119 0.000 0.713 130 K HN 0.661 nan 8.250 nan 0.000 0.444 131 H N -0.112 118.960 119.070 0.003 0.000 2.521 131 H HA -0.057 4.502 4.556 0.005 0.000 0.286 131 H C 1.455 176.789 175.328 0.009 0.000 1.034 131 H CA 0.935 56.986 56.048 0.005 0.000 1.278 131 H CB -0.197 29.568 29.762 0.005 0.000 1.386 131 H HN 0.300 nan 8.280 nan 0.000 0.567 132 L N 0.350 121.362 121.223 -0.352 0.000 2.766 132 L HA 0.203 4.547 4.340 0.007 0.000 0.242 132 L C 1.098 177.898 176.870 -0.117 0.000 1.136 132 L CA -0.356 54.330 54.840 -0.255 0.000 0.933 132 L CB 0.451 42.286 42.059 -0.372 0.000 1.241 132 L HN -0.012 nan 8.230 nan 0.000 0.522 133 R N 1.597 122.049 120.500 -0.079 0.000 2.504 133 R HA 0.028 4.372 4.340 0.007 0.000 0.291 133 R C 0.783 177.071 176.300 -0.021 0.000 0.974 133 R CA 0.456 56.537 56.100 -0.032 0.000 1.077 133 R CB 0.833 31.126 30.300 -0.012 0.000 0.926 133 R HN 0.124 nan 8.270 nan 0.000 0.407 134 V N 2.543 122.449 119.914 -0.012 0.000 3.502 134 V HA 0.310 4.435 4.120 0.007 0.000 0.288 134 V C 0.318 176.383 176.094 -0.049 0.000 1.461 134 V CA -0.270 62.018 62.300 -0.019 0.000 1.029 134 V CB 0.490 32.309 31.823 -0.007 0.000 0.843 134 V HN 0.457 nan 8.190 nan 0.000 0.438 135 I N 3.160 123.693 120.570 -0.062 0.000 2.330 135 I HA 0.452 4.627 4.170 0.007 0.000 0.289 135 I C -0.094 175.948 176.117 -0.125 0.000 1.001 135 I CA -0.353 60.834 61.300 -0.189 0.000 1.193 135 I CB 0.683 38.480 38.000 -0.339 0.000 1.345 135 I HN 0.206 nan 8.210 nan 0.000 0.461 136 N N 4.143 122.760 118.700 -0.139 0.000 2.513 136 N HA -0.033 4.711 4.740 0.007 0.000 0.268 136 N C 1.013 176.486 175.510 -0.062 0.000 1.180 136 N CA 0.070 53.078 53.050 -0.070 0.000 0.948 136 N CB 0.918 39.369 38.487 -0.061 0.000 1.083 136 N HN 0.606 nan 8.380 nan 0.000 0.455 137 D N 1.812 122.237 120.400 0.043 0.000 2.218 137 D HA -0.193 4.451 4.640 0.007 0.000 0.204 137 D C 1.160 177.500 176.300 0.068 0.000 0.976 137 D CA 1.146 55.240 54.000 0.156 0.000 0.853 137 D CB -0.168 40.793 40.800 0.269 0.000 0.939 137 D HN 0.611 nan 8.370 nan 0.000 0.481 138 N N 0.230 118.946 118.700 0.027 0.000 2.244 138 N HA -0.153 4.592 4.740 0.007 0.000 0.183 138 N C 1.038 176.529 175.510 -0.032 0.000 1.016 138 N CA 1.444 54.502 53.050 0.012 0.000 0.866 138 N CB -0.121 38.376 38.487 0.016 0.000 0.980 138 N HN 0.087 nan 8.380 nan 0.000 0.430 139 D N -0.209 120.146 120.400 -0.075 0.000 2.144 139 D HA -0.052 4.593 4.640 0.007 0.000 0.200 139 D C 1.728 177.979 176.300 -0.081 0.000 0.978 139 D CA 1.200 55.155 54.000 -0.075 0.000 0.833 139 D CB -0.417 40.311 40.800 -0.121 0.000 0.961 139 D HN 0.428 nan 8.370 nan 0.000 0.470 140 A N 0.345 122.995 122.820 -0.283 0.000 1.929 140 A HA -0.115 4.209 4.320 0.007 0.000 0.216 140 A C 2.367 179.691 177.584 -0.433 0.000 1.176 140 A CA 1.718 53.506 52.037 -0.414 0.000 0.628 140 A CB -0.799 17.659 19.000 -0.903 0.000 0.816 140 A HN 0.157 nan 8.150 nan 0.000 0.444 141 T N 0.099 114.441 114.554 -0.352 0.000 2.720 141 T HA -0.191 4.164 4.350 0.007 0.000 0.268 141 T C 2.086 176.777 174.700 -0.015 0.000 1.037 141 T CA 1.789 63.832 62.100 -0.096 0.000 1.144 141 T CB -0.269 68.642 68.868 0.072 0.000 0.864 141 T HN 0.591 nan 8.240 nan 0.000 0.444 142 Q N -0.588 119.216 119.800 0.007 0.000 2.050 142 Q HA -0.151 4.193 4.340 0.007 0.000 0.202 142 Q C 2.107 178.143 176.000 0.060 0.000 0.980 142 Q CA 1.659 57.484 55.803 0.036 0.000 0.840 142 Q CB -0.307 28.458 28.738 0.045 0.000 0.898 142 Q HN 0.624 nan 8.270 nan 0.000 0.424 143 Y N 0.846 121.129 120.300 -0.028 0.000 2.181 143 Y HA -0.225 4.330 4.550 0.008 0.000 0.288 143 Y C 2.195 178.079 175.900 -0.028 0.000 1.146 143 Y CA 1.361 59.446 58.100 -0.026 0.000 1.164 143 Y CB -0.440 38.016 38.460 -0.008 0.000 0.982 143 Y HN 0.084 nan 8.280 nan 0.000 0.515 144 A N 0.344 123.127 122.820 -0.061 0.000 1.940 144 A HA -0.209 4.115 4.320 0.007 0.000 0.219 144 A C 2.230 179.751 177.584 -0.104 0.000 1.176 144 A CA 1.979 53.962 52.037 -0.090 0.000 0.631 144 A CB -0.560 18.470 19.000 0.051 0.000 0.814 144 A HN 0.535 nan 8.150 nan 0.000 0.446 145 K N -0.258 120.103 120.400 -0.065 0.000 2.057 145 K HA -0.100 4.225 4.320 0.007 0.000 0.206 145 K C 2.049 178.595 176.600 -0.089 0.000 1.050 145 K CA 1.415 57.672 56.287 -0.049 0.000 0.935 145 K CB -0.152 32.339 32.500 -0.015 0.000 0.715 145 K HN 0.417 nan 8.250 nan 0.000 0.439 146 K N 0.716 121.035 120.400 -0.133 0.000 2.057 146 K HA -0.123 4.201 4.320 0.007 0.000 0.207 146 K C 1.518 178.001 176.600 -0.196 0.000 1.049 146 K CA 1.067 57.264 56.287 -0.151 0.000 0.931 146 K CB 0.114 32.520 32.500 -0.156 0.000 0.714 146 K HN 0.118 nan 8.250 nan 0.000 0.440 147 E N 0.545 120.560 120.200 -0.309 0.000 2.474 147 E HA -0.009 4.345 4.350 0.007 0.000 0.195 147 E C -0.393 176.113 176.600 -0.157 0.000 1.039 147 E CA -0.046 56.193 56.400 -0.269 0.000 0.881 147 E CB 0.510 29.949 29.700 -0.436 0.000 0.970 147 E HN 0.154 nan 8.360 nan 0.000 0.486 148 K N 1.149 121.477 120.400 -0.121 0.000 3.619 148 K HA -0.172 4.152 4.320 0.007 0.000 0.275 148 K C -1.107 175.468 176.600 -0.042 0.000 0.993 148 K CA 0.221 56.469 56.287 -0.064 0.000 0.787 148 K CB -1.520 30.949 32.500 -0.051 0.000 1.431 148 K HN 0.133 nan 8.250 nan 0.000 0.451 149 L N 1.123 122.327 121.223 -0.030 0.000 2.342 149 L HA 0.692 5.036 4.340 0.007 0.000 0.271 149 L C 0.730 177.641 176.870 0.069 0.000 1.008 149 L CA -0.826 54.028 54.840 0.023 0.000 0.818 149 L CB 1.775 43.860 42.059 0.043 0.000 1.296 149 L HN 0.276 nan 8.230 nan 0.000 0.427 150 A N 1.798 124.665 122.820 0.079 0.000 2.386 150 A HA 0.541 4.866 4.320 0.007 0.000 0.246 150 A C -0.983 176.733 177.584 0.220 0.000 1.089 150 A CA 0.215 52.316 52.037 0.108 0.000 0.790 150 A CB 0.400 19.433 19.000 0.055 0.000 1.042 150 A HN 0.547 nan 8.150 nan 0.000 0.497 151 F N 0.639 120.614 119.950 0.041 0.000 2.588 151 F HA 0.704 5.235 4.527 0.007 0.000 0.318 151 F C -1.134 174.687 175.800 0.034 0.000 1.155 151 F CA -1.129 56.912 58.000 0.068 0.000 0.967 151 F CB 1.214 40.281 39.000 0.111 0.000 1.236 151 F HN 0.578 nan 8.300 nan 0.000 0.455 152 I N 4.263 124.444 120.570 -0.648 0.000 2.894 152 I HA 0.420 4.594 4.170 0.007 0.000 0.302 152 I C -1.483 174.202 176.117 -0.720 0.000 1.188 152 I CA -0.470 60.416 61.300 -0.690 0.000 1.014 152 I CB 2.401 40.212 38.000 -0.316 0.000 1.242 152 I HN 0.656 nan 8.210 nan 0.000 0.430 153 E N 3.723 123.592 120.200 -0.551 0.000 2.179 153 E HA 0.470 4.824 4.350 0.007 0.000 0.275 153 E C -1.083 175.390 176.600 -0.211 0.000 0.945 153 E CA -0.632 55.573 56.400 -0.325 0.000 0.792 153 E CB 1.910 31.477 29.700 -0.222 0.000 1.125 153 E HN 0.612 nan 8.360 nan 0.000 0.397 154 T N -1.040 113.413 114.554 -0.169 0.000 2.930 154 T HA 0.535 4.890 4.350 0.007 0.000 0.290 154 T C -0.358 174.293 174.700 -0.081 0.000 1.052 154 T CA -0.945 61.086 62.100 -0.114 0.000 1.017 154 T CB 1.787 70.594 68.868 -0.101 0.000 1.137 154 T HN 0.210 nan 8.240 nan 0.000 0.511 155 S N -0.138 115.528 115.700 -0.056 0.000 2.733 155 S HA 0.580 5.054 4.470 0.007 0.000 0.307 155 S C 1.163 175.742 174.600 -0.035 0.000 1.127 155 S CA -0.234 57.937 58.200 -0.049 0.000 1.097 155 S CB 0.379 63.539 63.200 -0.067 0.000 1.003 155 S HN 1.048 nan 8.310 nan 0.000 0.477 156 A N 4.761 127.593 122.820 0.021 0.000 1.972 156 A HA 0.003 4.327 4.320 0.007 0.000 0.219 156 A C 1.897 179.394 177.584 -0.145 0.000 1.169 156 A CA 1.301 53.393 52.037 0.091 0.000 0.635 156 A CB -0.581 18.591 19.000 0.287 0.000 0.810 156 A HN 0.799 nan 8.150 nan 0.000 0.446 157 L N 0.163 121.155 121.223 -0.385 0.000 1.994 157 L HA -0.107 4.238 4.340 0.007 0.000 0.208 157 L C 1.794 178.353 176.870 -0.518 0.000 1.071 157 L CA 2.449 56.729 54.840 -0.932 0.000 0.745 157 L CB -0.711 40.994 42.059 -0.591 0.000 0.892 157 L HN 0.509 nan 8.230 nan 0.000 0.431 158 E N -1.155 118.886 120.200 -0.264 0.000 2.479 158 E HA 0.290 4.644 4.350 0.007 0.000 0.193 158 E C 1.183 177.720 176.600 -0.106 0.000 1.049 158 E CA 0.517 56.819 56.400 -0.162 0.000 0.870 158 E CB 0.158 29.792 29.700 -0.110 0.000 0.944 158 E HN 0.548 nan 8.360 nan 0.000 0.492 159 A N 0.617 123.383 122.820 -0.090 0.000 3.553 159 A HA -0.188 4.137 4.320 0.007 0.000 0.261 159 A C 0.920 178.494 177.584 -0.016 0.000 1.096 159 A CA 1.132 53.153 52.037 -0.027 0.000 1.308 159 A CB -2.294 16.693 19.000 -0.020 0.000 1.084 159 A HN 0.268 nan 8.150 nan 0.000 0.914 160 T N 1.523 116.054 114.554 -0.038 0.000 2.778 160 T HA 0.334 4.689 4.350 0.007 0.000 0.282 160 T C 1.052 175.728 174.700 -0.040 0.000 0.983 160 T CA 0.811 62.887 62.100 -0.040 0.000 1.193 160 T CB 0.011 68.849 68.868 -0.050 0.000 0.938 160 T HN 0.868 nan 8.240 nan 0.000 0.523 161 N N 0.951 119.629 118.700 -0.038 0.000 2.900 161 N HA -0.182 4.562 4.740 0.007 0.000 0.240 161 N C 1.132 176.623 175.510 -0.031 0.000 0.953 161 N CA 0.936 53.956 53.050 -0.051 0.000 0.950 161 N CB -1.649 36.784 38.487 -0.090 0.000 1.102 161 N HN 0.472 nan 8.380 nan 0.000 0.593 162 V N 0.697 120.627 119.914 0.026 0.000 2.307 162 V HA -0.211 3.914 4.120 0.007 0.000 0.245 162 V C 2.367 178.585 176.094 0.206 0.000 1.045 162 V CA 2.463 64.837 62.300 0.124 0.000 1.024 162 V CB -0.335 31.617 31.823 0.214 0.000 0.651 162 V HN 0.450 nan 8.190 nan 0.000 0.449 163 E N -0.044 120.250 120.200 0.156 0.000 2.077 163 E HA -0.260 4.094 4.350 0.007 0.000 0.193 163 E C 2.150 178.727 176.600 -0.037 0.000 0.989 163 E CA 1.387 57.836 56.400 0.082 0.000 0.800 163 E CB -0.178 29.462 29.700 -0.099 0.000 0.746 163 E HN 0.397 nan 8.360 nan 0.000 0.452 164 L N 0.797 121.996 121.223 -0.039 0.000 2.083 164 L HA -0.101 4.243 4.340 0.007 0.000 0.209 164 L C 2.186 179.052 176.870 -0.007 0.000 1.083 164 L CA 2.169 56.996 54.840 -0.021 0.000 0.752 164 L CB -0.939 41.097 42.059 -0.038 0.000 0.899 164 L HN 0.223 nan 8.230 nan 0.000 0.433 165 A N -0.886 121.894 122.820 -0.068 0.000 1.845 165 A HA -0.221 4.104 4.320 0.007 0.000 0.215 165 A C 2.135 179.595 177.584 -0.206 0.000 1.195 165 A CA 2.087 54.012 52.037 -0.187 0.000 0.616 165 A CB -1.156 17.649 19.000 -0.326 0.000 0.832 165 A HN 0.421 nan 8.150 nan 0.000 0.443 166 F N -0.583 119.263 119.950 -0.173 0.000 2.146 166 F HA -0.097 4.434 4.527 0.007 0.000 0.298 166 F C 2.459 178.263 175.800 0.006 0.000 1.096 166 F CA 1.809 59.645 58.000 -0.274 0.000 1.275 166 F CB -0.701 37.688 39.000 -1.020 0.000 1.008 166 F HN 0.294 nan 8.300 nan 0.000 0.480 167 H N 0.165 119.312 119.070 0.127 0.000 2.319 167 H HA -0.204 4.356 4.556 0.007 0.000 0.299 167 H C 2.259 177.638 175.328 0.086 0.000 1.092 167 H CA 1.871 58.000 56.048 0.136 0.000 1.302 167 H CB -0.873 28.971 29.762 0.136 0.000 1.373 167 H HN 0.422 nan 8.280 nan 0.000 0.497 168 Q N 0.118 120.018 119.800 0.167 0.000 2.061 168 Q HA -0.163 4.181 4.340 0.007 0.000 0.204 168 Q C 2.207 178.244 176.000 0.062 0.000 0.984 168 Q CA 1.787 57.642 55.803 0.087 0.000 0.846 168 Q CB -0.647 28.115 28.738 0.040 0.000 0.902 168 Q HN 0.380 nan 8.270 nan 0.000 0.421 169 L N 0.846 122.089 121.223 0.033 0.000 2.012 169 L HA -0.142 4.202 4.340 0.007 0.000 0.210 169 L C 2.279 179.187 176.870 0.062 0.000 1.073 169 L CA 1.695 56.546 54.840 0.018 0.000 0.748 169 L CB -0.568 41.473 42.059 -0.029 0.000 0.891 169 L HN 0.369 nan 8.230 nan 0.000 0.431 170 L N -0.670 120.627 121.223 0.125 0.000 2.046 170 L HA -0.249 4.095 4.340 0.007 0.000 0.208 170 L C 2.317 179.323 176.870 0.227 0.000 1.077 170 L CA 1.893 56.861 54.840 0.214 0.000 0.747 170 L CB -0.649 41.538 42.059 0.214 0.000 0.896 170 L HN 0.440 nan 8.230 nan 0.000 0.432 171 N N -0.500 118.293 118.700 0.155 0.000 2.188 171 N HA -0.225 4.519 4.740 0.007 0.000 0.184 171 N C 1.811 177.418 175.510 0.161 0.000 1.018 171 N CA 0.686 53.836 53.050 0.167 0.000 0.858 171 N CB 0.181 38.735 38.487 0.112 0.000 0.989 171 N HN 0.176 nan 8.380 nan 0.000 0.426 172 E N 0.718 120.970 120.200 0.086 0.000 2.106 172 E HA -0.067 4.287 4.350 0.007 0.000 0.192 172 E C 1.674 178.261 176.600 -0.023 0.000 0.984 172 E CA 1.004 57.425 56.400 0.035 0.000 0.806 172 E CB -0.183 29.523 29.700 0.011 0.000 0.750 172 E HN 0.424 nan 8.360 nan 0.000 0.458 173 I N -0.095 120.430 120.570 -0.075 0.000 2.179 173 I HA -0.272 3.903 4.170 0.007 0.000 0.242 173 I C 2.084 178.033 176.117 -0.280 0.000 1.088 173 I CA 1.355 62.480 61.300 -0.291 0.000 1.357 173 I CB -0.435 37.216 38.000 -0.582 0.000 1.051 173 I HN 0.202 nan 8.210 nan 0.000 0.409 174 Y N 2.171 122.410 120.300 -0.103 0.000 2.081 174 Y HA -0.346 4.208 4.550 0.007 0.000 0.280 174 Y C 2.421 178.312 175.900 -0.015 0.000 1.163 174 Y CA 1.871 60.021 58.100 0.083 0.000 1.135 174 Y CB -0.632 37.945 38.460 0.196 0.000 0.970 174 Y HN 0.189 nan 8.280 nan 0.000 0.498 175 N N -0.089 118.611 118.700 -0.000 0.000 2.021 175 N HA -0.200 4.545 4.740 0.007 0.000 0.198 175 N C 0.814 176.229 175.510 -0.158 0.000 1.041 175 N CA 1.696 54.698 53.050 -0.079 0.000 0.862 175 N CB -0.597 37.895 38.487 0.009 0.000 1.048 175 N HN 0.119 nan 8.380 nan 0.000 0.427 176 V N 0.000 119.831 119.914 -0.138 0.000 2.409 176 V HA 0.000 4.124 4.120 0.007 0.000 0.244 176 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 176 V CB 0.000 31.743 31.823 -0.134 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556