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 2gax_1_A DATA FIRST_RESID 2 DATA SEQUENCE FDTKIAVILR DDLAVWQKLN VTAFLXSGIV AQTGEIIGEP YRDGAGNVYN DATA SEQUENCE PLSIQPIVVX ATDQEALRKI HQRSLERDIT TSLYIEEXFA TGHDAANRQV DATA SEQUENCE FSHFSPDTAK VVGXALRADR KIVDKITKGA KLHA 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.805 175.800 0.009 0.000 0.967 2 F CA 0.000 58.005 58.000 0.009 0.000 1.383 2 F CB 0.000 39.006 39.000 0.010 0.000 1.145 3 D N 0.183 120.692 120.400 0.182 0.000 2.178 3 D HA -0.026 4.613 4.640 -0.002 0.000 0.202 3 D C 1.147 177.514 176.300 0.112 0.000 0.974 3 D CA 1.711 55.777 54.000 0.111 0.000 0.841 3 D CB 0.061 40.908 40.800 0.078 0.000 0.953 3 D HN 0.590 nan 8.370 nan 0.000 0.478 4 T N -2.312 112.327 114.554 0.142 0.000 2.923 4 T HA 0.512 4.861 4.350 -0.002 0.000 0.281 4 T C -0.157 174.572 174.700 0.049 0.000 0.995 4 T CA -0.915 61.230 62.100 0.076 0.000 0.985 4 T CB 2.680 71.576 68.868 0.045 0.000 1.114 4 T HN -0.144 nan 8.240 nan 0.000 0.548 5 K N 0.545 120.950 120.400 0.007 0.000 2.422 5 K HA 0.584 4.903 4.320 -0.002 0.000 0.251 5 K C -1.465 175.110 176.600 -0.041 0.000 0.933 5 K CA -0.953 55.322 56.287 -0.020 0.000 0.798 5 K CB 1.756 34.259 32.500 0.006 0.000 1.238 5 K HN 0.706 nan 8.250 nan 0.000 0.428 6 I N 3.062 123.591 120.570 -0.069 0.000 2.321 6 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 6 I C -0.400 175.695 176.117 -0.037 0.000 0.998 6 I CA -0.653 60.612 61.300 -0.059 0.000 1.227 6 I CB 1.745 39.691 38.000 -0.089 0.000 1.368 6 I HN 0.658 nan 8.210 nan 0.000 0.466 7 A N 6.290 129.098 122.820 -0.020 0.000 2.371 7 A HA 0.825 5.144 4.320 -0.002 0.000 0.311 7 A C -0.993 176.588 177.584 -0.006 0.000 1.068 7 A CA -0.521 51.511 52.037 -0.009 0.000 0.744 7 A CB 1.731 20.732 19.000 0.002 0.000 1.239 7 A HN 0.413 nan 8.150 nan 0.000 0.435 8 V N 2.766 122.677 119.914 -0.004 0.000 2.448 8 V HA 0.490 4.609 4.120 -0.002 0.000 0.295 8 V C -0.944 175.155 176.094 0.008 0.000 1.025 8 V CA -0.213 62.085 62.300 -0.003 0.000 0.859 8 V CB 1.245 33.059 31.823 -0.015 0.000 0.988 8 V HN 0.685 nan 8.190 nan 0.000 0.431 9 I N 6.077 126.653 120.570 0.010 0.000 2.410 9 I HA 0.508 4.677 4.170 -0.002 0.000 0.286 9 I C -0.345 175.778 176.117 0.010 0.000 1.009 9 I CA -0.036 61.274 61.300 0.018 0.000 1.111 9 I CB 1.484 39.496 38.000 0.019 0.000 1.262 9 I HN 0.342 nan 8.210 nan 0.000 0.443 10 L N 4.851 126.088 121.223 0.023 0.000 2.334 10 L HA 0.600 4.939 4.340 -0.002 0.000 0.272 10 L C 0.436 177.311 176.870 0.009 0.000 1.020 10 L CA -0.948 53.898 54.840 0.008 0.000 0.812 10 L CB 1.453 43.526 42.059 0.023 0.000 1.264 10 L HN 0.542 nan 8.230 nan 0.000 0.439 11 R N 0.755 121.250 120.500 -0.008 0.000 2.347 11 R HA -0.014 4.325 4.340 -0.002 0.000 0.304 11 R C 0.417 176.709 176.300 -0.013 0.000 1.072 11 R CA -0.252 55.842 56.100 -0.010 0.000 0.980 11 R CB 0.654 30.947 30.300 -0.011 0.000 0.986 11 R HN 0.592 nan 8.270 nan 0.000 0.448 12 D N 1.967 122.355 120.400 -0.021 0.000 2.264 12 D HA -0.157 4.482 4.640 -0.002 0.000 0.208 12 D C 0.847 177.126 176.300 -0.034 0.000 0.966 12 D CA 1.232 55.212 54.000 -0.033 0.000 0.864 12 D CB 0.264 41.025 40.800 -0.065 0.000 0.933 12 D HN 0.665 nan 8.370 nan 0.000 0.499 13 D N -0.506 119.871 120.400 -0.037 0.000 2.349 13 D HA -0.078 4.561 4.640 -0.002 0.000 0.224 13 D C 0.678 176.935 176.300 -0.071 0.000 1.029 13 D CA -0.112 53.861 54.000 -0.045 0.000 0.879 13 D CB -0.600 40.177 40.800 -0.038 0.000 0.906 13 D HN 0.252 nan 8.370 nan 0.000 0.528 14 L N 0.833 122.004 121.223 -0.087 0.000 2.461 14 L HA 0.298 4.637 4.340 -0.002 0.000 0.272 14 L C 1.138 177.894 176.870 -0.189 0.000 1.197 14 L CA -0.707 54.031 54.840 -0.171 0.000 0.836 14 L CB 0.466 42.421 42.059 -0.174 0.000 1.105 14 L HN -0.012 nan 8.230 nan 0.000 0.477 15 A N 2.931 125.572 122.820 -0.299 0.000 2.492 15 A HA 0.158 4.477 4.320 -0.002 0.000 0.236 15 A C 1.253 178.685 177.584 -0.254 0.000 1.078 15 A CA -0.374 51.513 52.037 -0.249 0.000 0.773 15 A CB 0.378 19.197 19.000 -0.301 0.000 1.023 15 A HN 0.609 nan 8.150 nan 0.000 0.504 16 V N 1.687 121.548 119.914 -0.087 0.000 2.343 16 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 16 V C 2.302 178.379 176.094 -0.028 0.000 1.051 16 V CA 2.289 64.566 62.300 -0.039 0.000 1.036 16 V CB -1.221 30.618 31.823 0.028 0.000 0.654 16 V HN 1.097 nan 8.190 nan 0.000 0.451 17 W N 0.912 122.188 121.300 -0.040 0.000 2.342 17 W HA -0.224 4.435 4.660 -0.002 0.000 0.297 17 W C 1.862 178.369 176.519 -0.021 0.000 1.213 17 W CA 1.407 58.733 57.345 -0.031 0.000 1.251 17 W CB -1.035 28.404 29.460 -0.034 0.000 1.136 17 W HN 0.301 nan 8.180 nan 0.000 0.526 18 Q N 1.091 120.267 119.800 -1.040 0.000 2.079 18 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 18 Q C 2.388 178.186 176.000 -0.337 0.000 0.974 18 Q CA 1.854 57.076 55.803 -0.967 0.000 0.840 18 Q CB -0.259 27.745 28.738 -1.222 0.000 0.898 18 Q HN 0.336 nan 8.270 nan 0.000 0.430 19 K N 0.494 120.739 120.400 -0.259 0.000 2.057 19 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 19 K C 2.082 178.618 176.600 -0.107 0.000 1.049 19 K CA 1.043 57.239 56.287 -0.151 0.000 0.931 19 K CB -0.112 32.316 32.500 -0.121 0.000 0.714 19 K HN 0.163 nan 8.250 nan 0.000 0.440 20 L N 1.230 122.416 121.223 -0.062 0.000 2.027 20 L HA -0.196 4.143 4.340 -0.002 0.000 0.206 20 L C 2.501 179.397 176.870 0.042 0.000 1.074 20 L CA 0.957 55.792 54.840 -0.008 0.000 0.745 20 L CB -0.677 41.403 42.059 0.035 0.000 0.898 20 L HN 0.317 nan 8.230 nan 0.000 0.433 21 N N 0.681 119.449 118.700 0.114 0.000 2.036 21 N HA -0.195 4.544 4.740 -0.002 0.000 0.195 21 N C 1.805 177.439 175.510 0.208 0.000 1.037 21 N CA 2.082 55.279 53.050 0.244 0.000 0.855 21 N CB -0.109 38.605 38.487 0.378 0.000 1.033 21 N HN 0.099 nan 8.380 nan 0.000 0.423 22 V N 0.913 120.770 119.914 -0.094 0.000 2.343 22 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 22 V C 2.442 178.513 176.094 -0.037 0.000 1.051 22 V CA 2.059 64.153 62.300 -0.342 0.000 1.036 22 V CB -1.013 30.468 31.823 -0.569 0.000 0.654 22 V HN 0.424 nan 8.190 nan 0.000 0.451 23 T N 0.244 114.778 114.554 -0.033 0.000 2.746 23 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 23 T C 2.072 176.776 174.700 0.006 0.000 1.039 23 T CA 1.577 63.666 62.100 -0.019 0.000 1.142 23 T CB -0.401 68.437 68.868 -0.050 0.000 0.866 23 T HN 0.580 nan 8.240 nan 0.000 0.444 24 A N 0.893 123.716 122.820 0.006 0.000 1.877 24 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 24 A C 1.992 179.517 177.584 -0.098 0.000 1.186 24 A CA 1.422 53.413 52.037 -0.076 0.000 0.620 24 A CB -1.040 17.879 19.000 -0.135 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.443 25 F N 0.111 120.090 119.950 0.048 0.000 2.102 25 F HA 0.028 4.554 4.527 -0.002 0.000 0.298 25 F C 1.347 177.173 175.800 0.044 0.000 1.105 25 F CA 0.561 58.607 58.000 0.076 0.000 1.239 25 F CB -0.624 38.499 39.000 0.205 0.000 0.991 25 F HN 0.062 nan 8.300 nan 0.000 0.474 29 G N 2.938 111.742 108.800 0.007 0.000 2.402 29 G HA2 0.062 4.021 3.960 -0.002 0.000 0.216 29 G HA3 0.062 4.021 3.960 -0.002 0.000 0.216 29 G C 1.356 176.251 174.900 -0.008 0.000 1.162 29 G CA 1.227 46.326 45.100 -0.002 0.000 0.777 29 G HN 0.448 nan 8.290 nan 0.000 0.539 30 I N 1.002 121.567 120.570 -0.008 0.000 2.226 30 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 30 I C 2.925 179.032 176.117 -0.017 0.000 1.100 30 I CA 0.853 62.144 61.300 -0.014 0.000 1.374 30 I CB -1.035 36.953 38.000 -0.021 0.000 1.057 30 I HN 0.039 nan 8.210 nan 0.000 0.413 31 V N 1.329 121.232 119.914 -0.019 0.000 2.358 31 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 31 V C 2.852 178.940 176.094 -0.010 0.000 1.047 31 V CA 1.628 63.919 62.300 -0.016 0.000 1.035 31 V CB -1.121 30.690 31.823 -0.020 0.000 0.658 31 V HN 0.438 nan 8.190 nan 0.000 0.452 32 A N -0.597 122.217 122.820 -0.010 0.000 1.908 32 A HA -0.340 3.979 4.320 -0.002 0.000 0.218 32 A C 2.273 179.855 177.584 -0.004 0.000 1.181 32 A CA 2.328 54.361 52.037 -0.007 0.000 0.627 32 A CB -0.566 18.429 19.000 -0.009 0.000 0.818 32 A HN 0.611 nan 8.150 nan 0.000 0.445 33 Q N -1.149 118.648 119.800 -0.005 0.000 2.119 33 Q HA -0.073 4.266 4.340 -0.002 0.000 0.201 33 Q C -0.297 175.705 176.000 0.002 0.000 0.972 33 Q CA 1.515 57.317 55.803 -0.001 0.000 0.847 33 Q CB 0.162 28.899 28.738 -0.001 0.000 0.903 33 Q HN 0.488 nan 8.270 nan 0.000 0.433 34 T N -0.316 114.238 114.554 0.000 0.000 3.305 34 T HA 0.280 4.629 4.350 -0.002 0.000 0.348 34 T C 0.331 175.034 174.700 0.005 0.000 1.394 34 T CA -0.065 62.038 62.100 0.005 0.000 1.549 34 T CB 1.186 70.055 68.868 0.002 0.000 0.962 34 T HN 0.331 nan 8.240 nan 0.000 0.609 35 G N 1.302 110.108 108.800 0.009 0.000 2.470 35 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.220 35 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.220 35 G C 1.198 176.110 174.900 0.021 0.000 1.121 35 G CA 0.531 45.638 45.100 0.012 0.000 0.766 35 G HN 0.529 nan 8.290 nan 0.000 0.553 36 E N 0.223 120.439 120.200 0.027 0.000 2.333 36 E HA -0.113 4.236 4.350 -0.002 0.000 0.198 36 E C 2.363 178.996 176.600 0.054 0.000 1.007 36 E CA 0.710 57.135 56.400 0.042 0.000 0.845 36 E CB -0.283 29.446 29.700 0.049 0.000 0.766 36 E HN 0.813 nan 8.360 nan 0.000 0.507 37 I N -1.973 118.616 120.570 0.032 0.000 2.830 37 I HA -0.017 4.152 4.170 -0.002 0.000 0.263 37 I C 0.228 176.366 176.117 0.035 0.000 1.230 37 I CA 0.119 61.430 61.300 0.019 0.000 1.480 37 I CB 0.058 38.030 38.000 -0.046 0.000 1.095 37 I HN -0.154 nan 8.210 nan 0.000 0.455 38 I N 3.099 123.692 120.570 0.038 0.000 2.471 38 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 38 I C 1.213 177.370 176.117 0.067 0.000 1.079 38 I CA 0.107 61.437 61.300 0.050 0.000 1.398 38 I CB 0.254 38.277 38.000 0.038 0.000 1.403 38 I HN 0.181 nan 8.210 nan 0.000 0.530 39 G N 6.503 115.356 108.800 0.089 0.000 2.714 39 G HA2 0.236 4.195 3.960 -0.002 0.000 0.197 39 G HA3 0.236 4.195 3.960 -0.002 0.000 0.197 39 G C 0.046 174.987 174.900 0.069 0.000 1.449 39 G CA -0.309 44.839 45.100 0.081 0.000 1.065 39 G HN 0.513 nan 8.290 nan 0.000 0.575 40 E N 0.725 120.950 120.200 0.041 0.000 2.373 40 E HA 0.269 4.618 4.350 -0.002 0.000 0.263 40 E C -2.051 174.582 176.600 0.055 0.000 1.073 40 E CA -1.371 55.043 56.400 0.024 0.000 0.894 40 E CB 1.007 30.694 29.700 -0.021 0.000 1.008 40 E HN 0.056 nan 8.360 nan 0.000 0.420 41 P HA 0.042 nan 4.420 nan 0.000 0.272 41 P C -0.726 176.661 177.300 0.144 0.000 1.223 41 P CA 0.264 63.452 63.100 0.147 0.000 0.784 41 P CB 0.179 31.941 31.700 0.102 0.000 0.923 42 Y N 1.542 121.907 120.300 0.108 0.000 2.319 42 Y HA 0.290 4.839 4.550 -0.001 0.000 0.328 42 Y C 1.295 177.327 175.900 0.221 0.000 1.133 42 Y CA 0.260 58.439 58.100 0.132 0.000 1.265 42 Y CB 0.892 39.413 38.460 0.101 0.000 1.218 42 Y HN 0.111 nan 8.280 nan 0.000 0.508 43 R N 2.564 123.216 120.500 0.254 0.000 2.502 43 R HA 0.206 4.545 4.340 -0.002 0.000 0.300 43 R C -1.205 175.221 176.300 0.210 0.000 0.984 43 R CA -1.000 55.231 56.100 0.218 0.000 0.882 43 R CB 1.320 31.675 30.300 0.090 0.000 1.180 43 R HN 0.707 nan 8.270 nan 0.000 0.444 44 D N 1.110 121.682 120.400 0.287 0.000 2.478 44 D HA 0.105 4.744 4.640 -0.002 0.000 0.269 44 D C 1.138 177.508 176.300 0.116 0.000 1.232 44 D CA -0.594 53.526 54.000 0.200 0.000 1.059 44 D CB 0.344 41.296 40.800 0.254 0.000 1.104 44 D HN 0.448 nan 8.370 nan 0.000 0.566 45 G N -1.880 106.971 108.800 0.084 0.000 2.776 45 G HA2 0.216 4.175 3.960 -0.002 0.000 0.209 45 G HA3 0.216 4.175 3.960 -0.002 0.000 0.209 45 G C 0.868 175.798 174.900 0.049 0.000 1.145 45 G CA 0.454 45.587 45.100 0.054 0.000 0.791 45 G HN 0.630 nan 8.290 nan 0.000 0.530 46 A N -1.035 121.823 122.820 0.063 0.000 2.469 46 A HA 0.552 4.870 4.320 -0.002 0.000 0.245 46 A C 1.723 179.329 177.584 0.037 0.000 1.221 46 A CA 0.987 53.052 52.037 0.046 0.000 0.946 46 A CB 0.061 19.091 19.000 0.049 0.000 1.049 46 A HN 1.363 nan 8.150 nan 0.000 0.529 47 G N -0.009 108.818 108.800 0.045 0.000 2.175 47 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 47 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 47 G C -0.068 174.835 174.900 0.005 0.000 0.982 47 G CA 0.080 45.195 45.100 0.025 0.000 0.641 47 G HN 0.628 nan 8.290 nan 0.000 0.527 48 N N -0.287 118.422 118.700 0.016 0.000 2.518 48 N HA 0.450 5.189 4.740 -0.002 0.000 0.266 48 N C -0.001 175.407 175.510 -0.169 0.000 1.196 48 N CA 0.070 53.057 53.050 -0.105 0.000 0.947 48 N CB 1.580 40.016 38.487 -0.086 0.000 1.098 48 N HN 0.149 nan 8.380 nan 0.000 0.450 49 V N 2.077 121.776 119.914 -0.360 0.000 2.581 49 V HA 0.462 4.581 4.120 -0.002 0.000 0.303 49 V C -0.798 174.998 176.094 -0.496 0.000 1.041 49 V CA -0.641 61.521 62.300 -0.230 0.000 0.907 49 V CB 0.666 32.433 31.823 -0.094 0.000 0.994 49 V HN 0.564 nan 8.190 nan 0.000 0.442 50 Y N 0.579 120.923 120.300 0.075 0.000 2.634 50 Y HA 0.403 4.951 4.550 -0.002 0.000 0.340 50 Y C 0.537 176.479 175.900 0.070 0.000 1.058 50 Y CA -1.111 57.023 58.100 0.058 0.000 1.081 50 Y CB 1.295 39.784 38.460 0.048 0.000 1.295 50 Y HN 0.557 nan 8.280 nan 0.000 0.487 51 N N 3.376 122.191 118.700 0.192 0.000 2.407 51 N HA 0.058 4.796 4.740 -0.002 0.000 0.250 51 N C -2.619 172.987 175.510 0.160 0.000 1.236 51 N CA -0.966 52.153 53.050 0.115 0.000 0.879 51 N CB 0.251 38.769 38.487 0.052 0.000 1.088 51 N HN 0.236 nan 8.380 nan 0.000 0.450 52 P HA 0.151 nan 4.420 nan 0.000 0.277 52 P C -0.758 176.624 177.300 0.138 0.000 1.240 52 P CA 0.081 63.310 63.100 0.214 0.000 0.798 52 P CB 1.059 32.843 31.700 0.140 0.000 0.979 53 L N 0.041 121.377 121.223 0.188 0.000 2.235 53 L HA 0.451 4.790 4.340 -0.002 0.000 0.260 53 L C 0.873 177.795 176.870 0.088 0.000 1.025 53 L CA -1.233 53.651 54.840 0.074 0.000 0.836 53 L CB 1.253 43.294 42.059 -0.031 0.000 1.395 53 L HN 0.311 nan 8.230 nan 0.000 0.443 54 S N 0.618 116.336 115.700 0.030 0.000 2.546 54 S HA 0.085 4.554 4.470 -0.002 0.000 0.290 54 S C 0.995 175.621 174.600 0.044 0.000 1.290 54 S CA -0.398 57.808 58.200 0.010 0.000 1.069 54 S CB 0.120 63.295 63.200 -0.042 0.000 0.846 54 S HN 0.543 nan 8.310 nan 0.000 0.495 55 I N 1.886 122.486 120.570 0.051 0.000 3.251 55 I HA 0.219 4.388 4.170 -0.002 0.000 0.277 55 I C 0.840 176.991 176.117 0.056 0.000 1.268 55 I CA 0.064 61.436 61.300 0.119 0.000 1.449 55 I CB -0.163 37.964 38.000 0.211 0.000 1.083 55 I HN 0.557 nan 8.210 nan 0.000 0.464 56 Q N 2.521 122.196 119.800 -0.209 0.000 2.256 56 Q HA 0.466 4.805 4.340 -0.002 0.000 0.257 56 Q C -2.428 173.419 176.000 -0.256 0.000 0.936 56 Q CA -2.171 53.293 55.803 -0.566 0.000 0.903 56 Q CB 1.590 29.774 28.738 -0.923 0.000 1.263 56 Q HN 0.054 nan 8.270 nan 0.000 0.440 57 P HA 0.079 nan 4.420 nan 0.000 0.269 57 P C -1.055 176.188 177.300 -0.095 0.000 1.217 57 P CA 0.343 63.396 63.100 -0.078 0.000 0.783 57 P CB 0.510 32.196 31.700 -0.022 0.000 0.898 58 I N 1.076 121.610 120.570 -0.059 0.000 2.468 58 I HA 0.197 4.366 4.170 -0.002 0.000 0.284 58 I C -0.640 175.457 176.117 -0.032 0.000 1.038 58 I CA -0.877 60.391 61.300 -0.054 0.000 1.083 58 I CB 1.897 39.864 38.000 -0.055 0.000 1.223 58 I HN -0.056 nan 8.210 nan 0.000 0.443 59 V N 7.262 127.162 119.914 -0.023 0.000 2.432 59 V HA 0.371 4.490 4.120 -0.002 0.000 0.275 59 V C 0.383 176.476 176.094 -0.002 0.000 1.043 59 V CA -0.378 61.918 62.300 -0.007 0.000 0.925 59 V CB 1.523 33.346 31.823 0.001 0.000 0.985 59 V HN 0.419 nan 8.190 nan 0.000 0.466 63 T N -0.055 114.489 114.554 -0.017 0.000 2.661 63 T HA 0.542 4.891 4.350 -0.002 0.000 0.305 63 T C -1.725 172.965 174.700 -0.016 0.000 1.441 63 T CA 0.141 62.230 62.100 -0.019 0.000 0.999 63 T CB 1.194 70.059 68.868 -0.006 0.000 1.650 63 T HN 1.149 nan 8.240 nan 0.000 0.489 64 D N 1.282 121.675 120.400 -0.013 0.000 2.383 64 D HA 0.185 4.823 4.640 -0.002 0.000 0.248 64 D C 0.869 177.167 176.300 -0.002 0.000 1.170 64 D CA -0.388 53.606 54.000 -0.010 0.000 0.977 64 D CB 1.048 41.841 40.800 -0.010 0.000 1.120 64 D HN 0.440 nan 8.370 nan 0.000 0.481 65 Q N -0.017 119.781 119.800 -0.002 0.000 2.045 65 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 65 Q C 1.680 177.686 176.000 0.011 0.000 0.991 65 Q CA 1.951 57.755 55.803 0.003 0.000 0.851 65 Q CB -0.167 28.571 28.738 -0.000 0.000 0.911 65 Q HN 0.480 nan 8.270 nan 0.000 0.418 66 E N -0.519 119.686 120.200 0.009 0.000 2.208 66 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 66 E C 1.771 178.381 176.600 0.016 0.000 0.988 66 E CA 0.994 57.402 56.400 0.013 0.000 0.828 66 E CB -0.393 29.312 29.700 0.009 0.000 0.763 66 E HN 0.474 nan 8.360 nan 0.000 0.478 67 A N 0.928 123.755 122.820 0.012 0.000 1.969 67 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 67 A C 2.164 179.763 177.584 0.025 0.000 1.169 67 A CA 0.835 52.880 52.037 0.014 0.000 0.635 67 A CB -0.385 18.620 19.000 0.007 0.000 0.810 67 A HN 0.220 nan 8.150 nan 0.000 0.445 68 L N -0.137 121.103 121.223 0.027 0.000 2.156 68 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 68 L C 2.357 179.272 176.870 0.076 0.000 1.095 68 L CA 1.925 56.789 54.840 0.040 0.000 0.770 68 L CB -0.675 41.398 42.059 0.024 0.000 0.914 68 L HN 0.481 nan 8.230 nan 0.000 0.439 69 R N 0.214 120.756 120.500 0.070 0.000 2.083 69 R HA -0.232 4.107 4.340 -0.002 0.000 0.237 69 R C 2.262 178.606 176.300 0.073 0.000 1.137 69 R CA 2.110 58.267 56.100 0.095 0.000 0.951 69 R CB -0.155 30.178 30.300 0.055 0.000 0.851 69 R HN 0.559 nan 8.270 nan 0.000 0.434 70 K N -0.154 120.271 120.400 0.042 0.000 2.097 70 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 70 K C 2.089 178.712 176.600 0.039 0.000 1.050 70 K CA 1.665 57.967 56.287 0.024 0.000 0.938 70 K CB -0.428 32.081 32.500 0.015 0.000 0.718 70 K HN 0.211 nan 8.250 nan 0.000 0.442 71 I N 1.704 122.309 120.570 0.059 0.000 2.163 71 I HA -0.324 3.844 4.170 -0.002 0.000 0.243 71 I C 2.932 179.120 176.117 0.119 0.000 1.085 71 I CA 1.863 63.205 61.300 0.070 0.000 1.347 71 I CB -0.563 37.472 38.000 0.060 0.000 1.044 71 I HN 0.387 nan 8.210 nan 0.000 0.408 72 H N 1.028 120.110 119.070 0.019 0.000 2.265 72 H HA -0.258 4.297 4.556 -0.002 0.000 0.295 72 H C 2.357 177.699 175.328 0.023 0.000 1.084 72 H CA 1.999 58.063 56.048 0.025 0.000 1.261 72 H CB 0.055 29.832 29.762 0.024 0.000 1.360 72 H HN 0.394 nan 8.280 nan 0.000 0.487 73 Q N 0.085 119.834 119.800 -0.086 0.000 2.096 73 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 73 Q C 2.605 178.578 176.000 -0.045 0.000 0.982 73 Q CA 1.527 57.248 55.803 -0.136 0.000 0.850 73 Q CB -0.045 28.633 28.738 -0.099 0.000 0.901 73 Q HN 0.502 nan 8.270 nan 0.000 0.422 74 R N 0.253 120.753 120.500 0.001 0.000 2.096 74 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 74 R C 2.677 178.992 176.300 0.026 0.000 1.127 74 R CA 1.595 57.703 56.100 0.013 0.000 0.968 74 R CB -0.379 29.933 30.300 0.022 0.000 0.861 74 R HN 0.321 nan 8.270 nan 0.000 0.440 75 S N 1.014 116.745 115.700 0.052 0.000 2.383 75 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 75 S C 2.096 176.730 174.600 0.056 0.000 1.026 75 S CA 0.818 59.057 58.200 0.064 0.000 0.981 75 S CB -0.413 62.847 63.200 0.100 0.000 0.818 75 S HN 0.207 nan 8.310 nan 0.000 0.472 76 L N 1.196 122.446 121.223 0.045 0.000 2.056 76 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 76 L C 2.953 179.830 176.870 0.012 0.000 1.078 76 L CA 1.563 56.420 54.840 0.027 0.000 0.749 76 L CB -0.610 41.441 42.059 -0.014 0.000 0.901 76 L HN 0.378 nan 8.230 nan 0.000 0.433 77 E N -0.025 120.175 120.200 0.000 0.000 2.118 77 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 77 E C 1.678 178.284 176.600 0.009 0.000 0.992 77 E CA 0.769 57.169 56.400 0.000 0.000 0.804 77 E CB 0.041 29.738 29.700 -0.005 0.000 0.741 77 E HN 0.329 nan 8.360 nan 0.000 0.458 78 R N 1.008 121.518 120.500 0.016 0.000 2.363 78 R HA -0.001 4.338 4.340 -0.002 0.000 0.236 78 R C -0.407 175.907 176.300 0.022 0.000 0.966 78 R CA 0.193 56.304 56.100 0.019 0.000 1.100 78 R CB -0.057 30.256 30.300 0.022 0.000 1.125 78 R HN 0.126 nan 8.270 nan 0.000 0.514 79 D N 0.868 121.282 120.400 0.023 0.000 2.837 79 D HA -0.176 4.463 4.640 -0.002 0.000 0.230 79 D C -0.232 176.086 176.300 0.031 0.000 1.152 79 D CA 0.943 54.958 54.000 0.026 0.000 0.736 79 D CB -0.706 40.107 40.800 0.021 0.000 1.084 79 D HN 0.188 nan 8.370 nan 0.000 0.429 80 I N 0.798 121.391 120.570 0.037 0.000 2.353 80 I HA 0.146 4.315 4.170 -0.002 0.000 0.293 80 I C 1.120 177.267 176.117 0.050 0.000 0.992 80 I CA -0.043 61.281 61.300 0.040 0.000 1.268 80 I CB 1.260 39.285 38.000 0.041 0.000 1.387 80 I HN -0.274 nan 8.210 nan 0.000 0.478 81 T N 5.577 120.156 114.554 0.042 0.000 2.743 81 T HA 0.443 4.792 4.350 -0.002 0.000 0.293 81 T C 0.530 175.253 174.700 0.039 0.000 0.945 81 T CA -0.431 61.696 62.100 0.045 0.000 1.030 81 T CB 0.679 69.566 68.868 0.032 0.000 0.912 81 T HN 0.769 nan 8.240 nan 0.000 0.483 82 T N 0.303 114.886 114.554 0.049 0.000 2.942 82 T HA 0.638 4.987 4.350 -0.002 0.000 0.289 82 T C 0.044 174.753 174.700 0.014 0.000 1.044 82 T CA -0.960 61.162 62.100 0.036 0.000 1.023 82 T CB 1.313 70.213 68.868 0.054 0.000 1.123 82 T HN 0.300 nan 8.240 nan 0.000 0.512 83 S N 0.840 116.542 115.700 0.004 0.000 2.565 83 S HA 0.654 5.123 4.470 -0.002 0.000 0.274 83 S C -0.685 173.910 174.600 -0.009 0.000 1.309 83 S CA -0.713 57.479 58.200 -0.013 0.000 1.043 83 S CB 0.454 63.658 63.200 0.006 0.000 0.939 83 S HN 0.664 nan 8.310 nan 0.000 0.504 84 L N 2.739 123.940 121.223 -0.037 0.000 2.445 84 L HA 0.575 4.914 4.340 -0.002 0.000 0.262 84 L C -1.760 175.120 176.870 0.016 0.000 0.974 84 L CA -0.475 54.367 54.840 0.003 0.000 0.822 84 L CB 1.809 43.900 42.059 0.055 0.000 1.339 84 L HN 0.768 nan 8.230 nan 0.000 0.409 85 Y N 4.911 125.164 120.300 -0.077 0.000 2.354 85 Y HA 0.670 5.219 4.550 -0.002 0.000 0.330 85 Y C -0.562 175.254 175.900 -0.141 0.000 1.011 85 Y CA -0.965 57.046 58.100 -0.148 0.000 1.099 85 Y CB 1.455 39.789 38.460 -0.210 0.000 1.179 85 Y HN 0.594 nan 8.280 nan 0.000 0.442 86 I N 1.241 121.842 120.570 0.051 0.000 2.707 86 I HA 0.490 4.659 4.170 -0.002 0.000 0.309 86 I C 0.961 177.035 176.117 -0.071 0.000 1.001 86 I CA -0.684 60.591 61.300 -0.041 0.000 1.129 86 I CB 1.926 39.827 38.000 -0.165 0.000 1.308 86 I HN 0.706 nan 8.210 nan 0.000 0.466 87 E N 1.693 121.850 120.200 -0.071 0.000 2.097 87 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 87 E C 0.481 177.117 176.600 0.059 0.000 1.000 87 E CA 1.434 57.865 56.400 0.052 0.000 0.804 87 E CB 0.197 29.924 29.700 0.045 0.000 0.740 87 E HN 0.740 nan 8.360 nan 0.000 0.454 91 A N 0.047 122.985 122.820 0.197 0.000 2.072 91 A HA 0.334 4.653 4.320 -0.002 0.000 0.216 91 A C 1.160 178.792 177.584 0.080 0.000 1.156 91 A CA 1.729 53.846 52.037 0.133 0.000 0.701 91 A CB -0.400 18.666 19.000 0.110 0.000 0.816 91 A HN 0.291 nan 8.150 nan 0.000 0.458 92 T N -5.681 108.894 114.554 0.036 0.000 2.883 92 T HA 0.547 4.896 4.350 -0.002 0.000 0.296 92 T C 0.372 175.014 174.700 -0.097 0.000 1.117 92 T CA 0.116 62.200 62.100 -0.027 0.000 1.006 92 T CB 1.545 70.418 68.868 0.009 0.000 1.191 92 T HN 0.407 nan 8.240 nan 0.000 0.508 93 G N 0.257 108.913 108.800 -0.239 0.000 3.605 93 G HA2 0.286 4.245 3.960 -0.002 0.000 0.277 93 G HA3 0.286 4.245 3.960 -0.002 0.000 0.277 93 G C -0.103 174.640 174.900 -0.262 0.000 1.093 93 G CA -0.324 44.644 45.100 -0.221 0.000 0.821 93 G HN 0.764 nan 8.290 nan 0.000 0.532 94 H N 0.229 119.289 119.070 -0.017 0.000 2.511 94 H HA 0.171 4.726 4.556 -0.002 0.000 0.328 94 H C 0.426 175.723 175.328 -0.051 0.000 1.044 94 H CA -0.740 55.298 56.048 -0.017 0.000 1.212 94 H CB 2.280 32.038 29.762 -0.008 0.000 1.428 94 H HN 0.260 nan 8.280 nan 0.000 0.483 95 D N 3.695 124.143 120.400 0.080 0.000 2.116 95 D HA -0.189 4.449 4.640 -0.002 0.000 0.193 95 D C 1.991 178.282 176.300 -0.016 0.000 0.998 95 D CA 1.938 55.936 54.000 -0.003 0.000 0.836 95 D CB 0.318 41.124 40.800 0.011 0.000 0.951 95 D HN 0.616 nan 8.370 nan 0.000 0.449 96 A N 0.420 123.246 122.820 0.011 0.000 1.908 96 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 96 A C 2.418 179.998 177.584 -0.008 0.000 1.181 96 A CA 2.522 54.554 52.037 -0.007 0.000 0.627 96 A CB -1.251 17.740 19.000 -0.015 0.000 0.818 96 A HN 0.396 nan 8.150 nan 0.000 0.445 97 A N -0.092 122.742 122.820 0.025 0.000 1.898 97 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 97 A C 1.926 179.496 177.584 -0.024 0.000 1.181 97 A CA 1.760 53.810 52.037 0.022 0.000 0.620 97 A CB -0.565 18.490 19.000 0.091 0.000 0.819 97 A HN 0.541 nan 8.150 nan 0.000 0.442 98 N N -0.206 118.461 118.700 -0.054 0.000 2.216 98 N HA -0.080 4.659 4.740 -0.002 0.000 0.183 98 N C 1.798 177.250 175.510 -0.097 0.000 1.017 98 N CA 1.081 54.059 53.050 -0.119 0.000 0.861 98 N CB -0.423 37.923 38.487 -0.236 0.000 0.986 98 N HN 0.488 nan 8.380 nan 0.000 0.428 99 R N 0.508 120.949 120.500 -0.099 0.000 2.096 99 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 99 R C 2.095 178.393 176.300 -0.005 0.000 1.127 99 R CA 1.102 57.163 56.100 -0.065 0.000 0.968 99 R CB -0.149 30.104 30.300 -0.078 0.000 0.861 99 R HN 0.245 nan 8.270 nan 0.000 0.440 100 Q N 0.674 120.440 119.800 -0.058 0.000 2.020 100 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 100 Q C 2.008 177.776 176.000 -0.387 0.000 0.982 100 Q CA 1.681 57.401 55.803 -0.138 0.000 0.838 100 Q CB -0.388 28.295 28.738 -0.092 0.000 0.899 100 Q HN 0.153 nan 8.270 nan 0.000 0.423 101 V N 0.110 119.846 119.914 -0.296 0.000 2.407 101 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 101 V C 1.957 178.039 176.094 -0.020 0.000 1.055 101 V CA 1.908 64.028 62.300 -0.300 0.000 1.049 101 V CB -0.566 31.256 31.823 -0.003 0.000 0.662 101 V HN 0.590 nan 8.190 nan 0.000 0.455 102 F N 1.759 121.653 119.950 -0.094 0.000 2.154 102 F HA -0.243 4.283 4.527 -0.002 0.000 0.301 102 F C 2.655 178.492 175.800 0.061 0.000 1.087 102 F CA 2.114 60.111 58.000 -0.005 0.000 1.274 102 F CB -0.414 38.533 39.000 -0.088 0.000 1.009 102 F HN 0.362 nan 8.300 nan 0.000 0.485 103 S N -1.765 113.985 115.700 0.085 0.000 2.555 103 S HA -0.157 4.311 4.470 -0.002 0.000 0.230 103 S C 1.449 176.085 174.600 0.060 0.000 0.978 103 S CA 0.966 59.200 58.200 0.056 0.000 0.934 103 S CB -1.269 61.978 63.200 0.079 0.000 0.766 103 S HN 0.681 nan 8.310 nan 0.000 0.533 104 H N -0.659 118.363 119.070 -0.080 0.000 2.551 104 H HA 0.329 4.884 4.556 -0.002 0.000 0.266 104 H C -0.521 174.389 175.328 -0.697 0.000 0.977 104 H CA -0.082 55.748 56.048 -0.363 0.000 1.163 104 H CB 0.157 29.649 29.762 -0.450 0.000 1.381 104 H HN 0.413 nan 8.280 nan 0.000 0.581 105 F N 0.006 119.927 119.950 -0.049 0.000 2.593 105 F HA 0.352 4.878 4.527 -0.002 0.000 0.320 105 F C 0.181 175.890 175.800 -0.151 0.000 1.060 105 F CA -1.142 56.795 58.000 -0.105 0.000 0.940 105 F CB 1.823 40.740 39.000 -0.139 0.000 1.268 105 F HN -0.157 nan 8.300 nan 0.000 0.475 106 S N -0.051 115.706 115.700 0.096 0.000 2.677 106 S HA 0.561 5.030 4.470 -0.002 0.000 0.304 106 S C -2.538 172.097 174.600 0.057 0.000 1.108 106 S CA -1.627 56.592 58.200 0.031 0.000 0.944 106 S CB 2.222 65.426 63.200 0.007 0.000 1.127 106 S HN 0.269 nan 8.310 nan 0.000 0.511 107 P HA -0.119 nan 4.420 nan 0.000 0.218 107 P C 0.935 178.228 177.300 -0.011 0.000 1.148 107 P CA 1.418 64.488 63.100 -0.050 0.000 0.822 107 P CB -0.142 31.343 31.700 -0.360 0.000 0.784 108 D N -1.459 118.937 120.400 -0.008 0.000 2.317 108 D HA -0.079 4.560 4.640 -0.002 0.000 0.211 108 D C 1.267 177.594 176.300 0.045 0.000 0.966 108 D CA 1.619 55.624 54.000 0.009 0.000 0.876 108 D CB -0.791 40.008 40.800 -0.002 0.000 0.927 108 D HN 0.258 nan 8.370 nan 0.000 0.519 109 T N -3.518 111.086 114.554 0.084 0.000 2.975 109 T HA 0.506 4.854 4.350 -0.002 0.000 0.257 109 T C 0.939 175.746 174.700 0.178 0.000 1.003 109 T CA 0.047 62.233 62.100 0.145 0.000 0.932 109 T CB 0.175 69.157 68.868 0.189 0.000 1.087 109 T HN 0.231 nan 8.240 nan 0.000 0.512 110 A N 1.736 124.620 122.820 0.107 0.000 2.425 110 A HA 0.527 4.846 4.320 -0.002 0.000 0.242 110 A C 0.077 177.584 177.584 -0.129 0.000 1.077 110 A CA -0.405 51.581 52.037 -0.086 0.000 0.781 110 A CB 0.164 19.119 19.000 -0.074 0.000 1.020 110 A HN 0.488 nan 8.150 nan 0.000 0.494 111 K N 1.862 122.100 120.400 -0.270 0.000 2.385 111 K HA 0.362 4.681 4.320 -0.002 0.000 0.229 111 K C -0.982 175.547 176.600 -0.118 0.000 1.089 111 K CA -0.312 55.884 56.287 -0.152 0.000 1.060 111 K CB 0.887 33.296 32.500 -0.153 0.000 1.698 111 K HN 0.440 nan 8.250 nan 0.000 0.469 112 V N 2.778 122.650 119.914 -0.070 0.000 2.585 112 V HA -0.058 4.061 4.120 -0.002 0.000 0.296 112 V C 1.390 177.470 176.094 -0.024 0.000 1.035 112 V CA 0.093 62.362 62.300 -0.052 0.000 1.084 112 V CB 0.907 32.694 31.823 -0.059 0.000 0.953 112 V HN 0.572 nan 8.190 nan 0.000 0.483 113 V N 1.714 121.622 119.914 -0.010 0.000 3.661 113 V HA 0.711 4.830 4.120 -0.002 0.000 0.271 113 V C 0.712 176.779 176.094 -0.045 0.000 1.315 113 V CA 0.921 63.213 62.300 -0.014 0.000 1.072 113 V CB -0.001 31.835 31.823 0.020 0.000 0.830 113 V HN 0.979 nan 8.190 nan 0.000 0.443 117 L N -0.987 120.240 121.223 0.006 0.000 2.469 117 L HA 0.978 5.317 4.340 -0.002 0.000 0.256 117 L C -0.661 176.207 176.870 -0.003 0.000 1.006 117 L CA -0.891 53.955 54.840 0.009 0.000 0.832 117 L CB 2.225 44.297 42.059 0.021 0.000 1.421 117 L HN 0.899 nan 8.230 nan 0.000 0.410 118 R N 2.094 122.592 120.500 -0.003 0.000 2.483 118 R HA 0.907 5.246 4.340 -0.002 0.000 0.303 118 R C -1.540 174.762 176.300 0.004 0.000 0.987 118 R CA 0.022 56.115 56.100 -0.011 0.000 0.881 118 R CB 1.841 32.126 30.300 -0.024 0.000 1.177 118 R HN 1.106 nan 8.270 nan 0.000 0.451 119 A N 3.312 126.137 122.820 0.008 0.000 2.599 119 A HA 0.351 4.670 4.320 -0.002 0.000 0.290 119 A C -1.543 176.056 177.584 0.025 0.000 1.101 119 A CA -0.914 51.134 52.037 0.019 0.000 0.674 119 A CB 1.220 20.232 19.000 0.021 0.000 1.277 119 A HN 0.726 nan 8.150 nan 0.000 0.419 120 D N 1.108 121.526 120.400 0.030 0.000 2.648 120 D HA 0.087 4.726 4.640 -0.002 0.000 0.229 120 D C 1.834 178.154 176.300 0.032 0.000 1.119 120 D CA 0.859 54.880 54.000 0.035 0.000 0.850 120 D CB 0.587 41.406 40.800 0.031 0.000 1.169 120 D HN 0.548 nan 8.370 nan 0.000 0.489 121 R N 3.568 124.092 120.500 0.039 0.000 2.119 121 R HA -0.247 4.092 4.340 -0.002 0.000 0.246 121 R C 1.169 177.486 176.300 0.028 0.000 1.146 121 R CA 1.217 57.339 56.100 0.036 0.000 0.962 121 R CB -0.287 30.040 30.300 0.046 0.000 0.863 121 R HN 0.352 nan 8.270 nan 0.000 0.442 122 K N 0.561 120.976 120.400 0.026 0.000 2.097 122 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 122 K C 2.236 178.848 176.600 0.020 0.000 1.050 122 K CA 1.477 57.777 56.287 0.022 0.000 0.938 122 K CB -0.213 32.299 32.500 0.020 0.000 0.718 122 K HN 0.219 nan 8.250 nan 0.000 0.442 123 I N 0.884 121.467 120.570 0.021 0.000 2.179 123 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 123 I C 2.259 178.389 176.117 0.021 0.000 1.088 123 I CA 1.064 62.376 61.300 0.020 0.000 1.357 123 I CB -0.267 37.746 38.000 0.021 0.000 1.051 123 I HN -0.090 nan 8.210 nan 0.000 0.409 124 V N 0.779 120.705 119.914 0.021 0.000 2.287 124 V HA -0.333 3.785 4.120 -0.002 0.000 0.248 124 V C 2.061 178.167 176.094 0.019 0.000 1.053 124 V CA 2.095 64.407 62.300 0.020 0.000 1.027 124 V CB -0.721 31.112 31.823 0.017 0.000 0.646 124 V HN 0.437 nan 8.190 nan 0.000 0.447 125 D N -0.126 120.285 120.400 0.018 0.000 2.144 125 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 125 D C 2.233 178.542 176.300 0.016 0.000 0.984 125 D CA 1.196 55.206 54.000 0.017 0.000 0.834 125 D CB -0.172 40.638 40.800 0.016 0.000 0.955 125 D HN 0.468 nan 8.370 nan 0.000 0.465 126 K N 0.278 120.687 120.400 0.016 0.000 2.057 126 K HA -0.038 4.281 4.320 -0.002 0.000 0.206 126 K C 2.341 178.952 176.600 0.017 0.000 1.050 126 K CA 0.550 56.846 56.287 0.015 0.000 0.935 126 K CB 0.016 32.524 32.500 0.015 0.000 0.715 126 K HN 0.136 nan 8.250 nan 0.000 0.439 127 I N 1.044 121.627 120.570 0.021 0.000 2.202 127 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 127 I C 2.315 178.448 176.117 0.026 0.000 1.091 127 I CA 1.520 62.835 61.300 0.026 0.000 1.368 127 I CB -0.345 37.673 38.000 0.031 0.000 1.058 127 I HN 0.286 nan 8.210 nan 0.000 0.410 128 T N -1.729 112.839 114.554 0.023 0.000 3.129 128 T HA 0.004 4.353 4.350 -0.002 0.000 0.251 128 T C 0.820 175.530 174.700 0.017 0.000 1.117 128 T CA -0.323 61.790 62.100 0.021 0.000 1.034 128 T CB -0.303 68.577 68.868 0.019 0.000 0.968 128 T HN 0.110 nan 8.240 nan 0.000 0.526 129 K N 0.984 121.393 120.400 0.015 0.000 2.530 129 K HA 0.244 4.563 4.320 -0.002 0.000 0.280 129 K C 1.420 178.026 176.600 0.010 0.000 1.004 129 K CA 1.234 57.528 56.287 0.011 0.000 1.071 129 K CB -0.451 32.055 32.500 0.011 0.000 0.876 129 K HN 0.456 nan 8.250 nan 0.000 0.487 130 G N 2.282 111.086 108.800 0.006 0.000 2.397 130 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.211 130 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.211 130 G C 0.100 175.000 174.900 0.001 0.000 1.077 130 G CA -0.070 45.032 45.100 0.003 0.000 0.649 130 G HN 0.953 nan 8.290 nan 0.000 0.511 131 A N 0.450 123.272 122.820 0.004 0.000 2.483 131 A HA 0.600 4.919 4.320 -0.002 0.000 0.238 131 A C 0.358 177.940 177.584 -0.004 0.000 1.070 131 A CA 1.481 53.519 52.037 0.001 0.000 0.770 131 A CB 0.540 19.545 19.000 0.009 0.000 1.008 131 A HN 0.989 nan 8.150 nan 0.000 0.497 132 K N 1.610 122.001 120.400 -0.014 0.000 2.182 132 K HA 0.539 4.858 4.320 -0.002 0.000 0.262 132 K C -0.733 175.860 176.600 -0.013 0.000 0.957 132 K CA -0.518 55.756 56.287 -0.021 0.000 0.842 132 K CB 0.754 33.227 32.500 -0.045 0.000 1.099 132 K HN 0.501 nan 8.250 nan 0.000 0.438 133 L N 3.962 125.186 121.223 0.001 0.000 2.543 133 L HA 0.009 4.348 4.340 -0.002 0.000 0.285 133 L C 0.475 177.363 176.870 0.029 0.000 1.236 133 L CA 0.747 55.602 54.840 0.025 0.000 0.871 133 L CB 0.114 42.188 42.059 0.024 0.000 1.121 133 L HN 0.656 nan 8.230 nan 0.000 0.501 134 H N 3.123 122.186 119.070 -0.012 0.000 2.652 134 H HA 0.384 4.939 4.556 -0.002 0.000 0.349 134 H C -0.082 175.239 175.328 -0.012 0.000 1.099 134 H CA -0.039 56.001 56.048 -0.015 0.000 1.417 134 H CB 1.258 31.009 29.762 -0.019 0.000 1.457 134 H HN 0.783 nan 8.280 nan 0.000 0.568 135 A N 0.000 122.870 122.820 0.084 0.000 2.254 135 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 135 A CA 0.000 52.126 52.037 0.147 0.000 0.836 135 A CB 0.000 19.007 19.000 0.012 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486