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 2oxp_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETXX XXXXVEKYGP DATA SEQUENCE EASAFTKKMD ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.021 176.870 0.251 0.000 1.165 7 L CA 0.000 54.966 54.840 0.210 0.000 0.813 7 L CB 0.000 42.147 42.059 0.147 0.000 0.961 8 H N 0.955 120.095 119.070 0.116 0.000 2.894 8 H HA 0.579 5.119 4.556 -0.027 0.000 0.367 8 H C -1.377 173.999 175.328 0.080 0.000 1.144 8 H CA -1.000 55.095 56.048 0.078 0.000 1.180 8 H CB 1.698 31.507 29.762 0.077 0.000 1.758 8 H HN 0.473 nan 8.280 nan 0.000 0.541 9 K N 2.262 122.646 120.400 -0.026 0.000 2.249 9 K HA 0.273 4.577 4.320 -0.027 0.000 0.280 9 K C -0.259 176.332 176.600 -0.015 0.000 1.033 9 K CA -0.260 55.967 56.287 -0.101 0.000 0.946 9 K CB 1.244 33.622 32.500 -0.203 0.000 1.005 9 K HN 0.594 nan 8.250 nan 0.000 0.469 10 E N 3.059 123.253 120.200 -0.010 0.000 2.256 10 E HA 0.296 4.630 4.350 -0.027 0.000 0.267 10 E C -2.488 174.166 176.600 0.090 0.000 0.892 10 E CA -2.311 54.154 56.400 0.108 0.000 0.775 10 E CB 1.888 31.737 29.700 0.248 0.000 1.207 10 E HN 0.364 nan 8.360 nan 0.000 0.420 11 P HA 0.230 nan 4.420 nan 0.000 0.275 11 P C -1.253 176.110 177.300 0.105 0.000 1.228 11 P CA -0.093 63.048 63.100 0.069 0.000 0.786 11 P CB 1.164 32.895 31.700 0.052 0.000 0.927 12 A N 1.729 124.585 122.820 0.061 0.000 2.609 12 A HA 0.711 5.014 4.320 -0.027 0.000 0.291 12 A C -0.986 176.618 177.584 0.034 0.000 1.096 12 A CA -0.458 51.624 52.037 0.074 0.000 0.684 12 A CB 1.116 20.118 19.000 0.004 0.000 1.282 12 A HN 0.414 nan 8.150 nan 0.000 0.412 13 T N 1.707 116.290 114.554 0.049 0.000 2.824 13 T HA 0.476 4.810 4.350 -0.027 0.000 0.282 13 T C -0.289 174.430 174.700 0.033 0.000 0.993 13 T CA -0.410 61.710 62.100 0.034 0.000 0.967 13 T CB 1.141 70.032 68.868 0.040 0.000 0.960 13 T HN 0.609 nan 8.240 nan 0.000 0.441 14 L N 4.828 126.061 121.223 0.016 0.000 2.462 14 L HA 0.291 4.615 4.340 -0.027 0.000 0.272 14 L C 0.326 177.214 176.870 0.030 0.000 1.166 14 L CA 0.255 55.105 54.840 0.016 0.000 0.880 14 L CB 0.207 42.267 42.059 0.003 0.000 1.142 14 L HN 0.798 nan 8.230 nan 0.000 0.473 15 I N 4.056 124.651 120.570 0.043 0.000 3.136 15 I HA 0.048 4.202 4.170 -0.027 0.000 0.262 15 I C 0.151 176.289 176.117 0.034 0.000 1.132 15 I CA 0.269 61.595 61.300 0.044 0.000 1.450 15 I CB 0.312 38.348 38.000 0.061 0.000 1.315 15 I HN 0.597 nan 8.210 nan 0.000 0.460 16 K N 0.750 121.172 120.400 0.037 0.000 2.589 16 K HA 0.618 4.922 4.320 -0.027 0.000 0.265 16 K C -1.336 175.282 176.600 0.030 0.000 0.935 16 K CA -0.780 55.524 56.287 0.028 0.000 0.850 16 K CB 1.594 34.111 32.500 0.027 0.000 1.372 16 K HN -0.076 nan 8.250 nan 0.000 0.420 17 A N 2.914 125.747 122.820 0.021 0.000 2.386 17 A HA 0.524 4.828 4.320 -0.027 0.000 0.248 17 A C 0.400 177.999 177.584 0.024 0.000 1.082 17 A CA -0.482 51.568 52.037 0.022 0.000 0.789 17 A CB -0.119 18.890 19.000 0.016 0.000 1.025 17 A HN 0.783 nan 8.150 nan 0.000 0.490 18 I N -0.799 119.788 120.570 0.027 0.000 3.650 18 I HA 0.213 4.367 4.170 -0.027 0.000 0.261 18 I C 0.119 176.248 176.117 0.020 0.000 1.154 18 I CA 0.519 61.832 61.300 0.022 0.000 1.418 18 I CB 0.402 38.416 38.000 0.023 0.000 1.539 18 I HN 0.877 nan 8.210 nan 0.000 0.449 19 D N -0.825 119.591 120.400 0.028 0.000 2.865 19 D HA 0.091 4.715 4.640 -0.027 0.000 0.343 19 D C 0.856 177.184 176.300 0.046 0.000 1.372 19 D CA 0.203 54.222 54.000 0.031 0.000 0.862 19 D CB 0.241 41.054 40.800 0.021 0.000 1.425 19 D HN 0.010 nan 8.370 nan 0.000 0.501 20 G N -0.343 108.487 108.800 0.051 0.000 2.505 20 G HA2 -0.210 3.734 3.960 -0.027 0.000 0.220 20 G HA3 -0.210 3.734 3.960 -0.027 0.000 0.220 20 G C 0.653 175.591 174.900 0.065 0.000 1.145 20 G CA 1.918 47.057 45.100 0.066 0.000 0.761 20 G HN 0.760 nan 8.290 nan 0.000 0.571 21 D N -1.516 118.916 120.400 0.053 0.000 2.571 21 D HA 0.227 4.851 4.640 -0.027 0.000 0.239 21 D C 0.077 176.409 176.300 0.052 0.000 1.267 21 D CA -0.240 53.793 54.000 0.055 0.000 0.823 21 D CB 0.079 40.917 40.800 0.064 0.000 1.056 21 D HN 0.061 nan 8.370 nan 0.000 0.494 22 T N -0.429 114.154 114.554 0.049 0.000 2.952 22 T HA 0.624 4.958 4.350 -0.027 0.000 0.305 22 T C -0.895 173.840 174.700 0.058 0.000 1.064 22 T CA -0.650 61.482 62.100 0.052 0.000 1.008 22 T CB 2.381 71.266 68.868 0.028 0.000 1.078 22 T HN -0.076 nan 8.240 nan 0.000 0.459 23 V N 2.097 122.063 119.914 0.087 0.000 2.888 23 V HA 0.611 4.715 4.120 -0.027 0.000 0.309 23 V C -0.667 175.506 176.094 0.132 0.000 1.114 23 V CA -1.182 61.167 62.300 0.082 0.000 0.940 23 V CB 2.392 34.245 31.823 0.051 0.000 1.021 23 V HN 0.724 nan 8.190 nan 0.000 0.426 24 K N 3.190 123.652 120.400 0.104 0.000 2.248 24 K HA 0.705 5.009 4.320 -0.027 0.000 0.281 24 K C -1.405 175.280 176.600 0.142 0.000 1.054 24 K CA -0.046 56.318 56.287 0.128 0.000 0.903 24 K CB 0.703 33.252 32.500 0.081 0.000 1.077 24 K HN 0.470 nan 8.250 nan 0.000 0.474 25 L N 3.760 125.123 121.223 0.232 0.000 2.371 25 L HA 0.557 4.881 4.340 -0.027 0.000 0.262 25 L C -0.938 176.086 176.870 0.256 0.000 1.006 25 L CA -0.853 54.108 54.840 0.200 0.000 0.818 25 L CB 1.729 43.862 42.059 0.124 0.000 1.354 25 L HN 0.735 nan 8.230 nan 0.000 0.415 26 M N 3.170 122.882 119.600 0.187 0.000 2.084 26 M HA 0.348 4.811 4.480 -0.027 0.000 0.351 26 M C -1.805 174.653 176.300 0.263 0.000 1.240 26 M CA -0.050 55.362 55.300 0.187 0.000 1.083 26 M CB 0.383 33.047 32.600 0.107 0.000 1.593 26 M HN 0.380 nan 8.290 nan 0.000 0.463 27 Y N 4.915 125.326 120.300 0.185 0.000 2.326 27 Y HA 0.404 4.938 4.550 -0.027 0.000 0.329 27 Y C -0.227 175.772 175.900 0.165 0.000 0.973 27 Y CA -0.863 57.363 58.100 0.210 0.000 1.162 27 Y CB 0.966 39.676 38.460 0.417 0.000 1.147 27 Y HN 0.833 nan 8.280 nan 0.000 0.456 28 K N 4.918 125.080 120.400 -0.397 0.000 3.148 28 K HA -0.226 4.078 4.320 -0.027 0.000 0.267 28 K C 0.896 177.424 176.600 -0.120 0.000 0.996 28 K CA 0.994 57.081 56.287 -0.333 0.000 0.737 28 K CB -1.552 30.634 32.500 -0.523 0.000 1.308 28 K HN 1.377 nan 8.250 nan 0.000 0.470 29 G N -0.242 108.532 108.800 -0.043 0.000 2.189 29 G HA2 -0.352 3.591 3.960 -0.027 0.000 0.267 29 G HA3 -0.352 3.591 3.960 -0.027 0.000 0.267 29 G C -0.158 174.759 174.900 0.027 0.000 0.975 29 G CA 0.873 45.972 45.100 -0.001 0.000 0.644 29 G HN 0.473 nan 8.290 nan 0.000 0.537 30 Q N 0.700 120.533 119.800 0.055 0.000 2.330 30 Q HA 0.445 4.769 4.340 -0.027 0.000 0.269 30 Q C -2.646 173.435 176.000 0.135 0.000 1.022 30 Q CA -2.119 53.734 55.803 0.083 0.000 0.796 30 Q CB 3.051 31.837 28.738 0.081 0.000 1.271 30 Q HN 0.243 nan 8.270 nan 0.000 0.450 31 P HA 0.098 nan 4.420 nan 0.000 0.276 31 P C -0.906 176.465 177.300 0.118 0.000 1.230 31 P CA 0.056 63.229 63.100 0.121 0.000 0.776 31 P CB 0.599 32.347 31.700 0.081 0.000 0.888 32 M N -0.239 119.451 119.600 0.150 0.000 2.534 32 M HA 0.433 4.897 4.480 -0.027 0.000 0.280 32 M C -1.337 175.002 176.300 0.066 0.000 1.217 32 M CA -0.645 54.690 55.300 0.059 0.000 0.893 32 M CB 1.740 34.322 32.600 -0.030 0.000 1.730 32 M HN -0.092 nan 8.290 nan 0.000 0.483 33 T N 2.303 116.839 114.554 -0.031 0.000 2.817 33 T HA 0.597 4.931 4.350 -0.027 0.000 0.293 33 T C -1.276 173.360 174.700 -0.107 0.000 0.964 33 T CA 0.191 62.296 62.100 0.008 0.000 1.085 33 T CB 0.063 68.927 68.868 -0.008 0.000 0.921 33 T HN 0.394 nan 8.240 nan 0.000 0.502 34 F N 2.346 122.290 119.950 -0.009 0.000 2.444 34 F HA 0.553 5.063 4.527 -0.028 0.000 0.342 34 F C 0.426 176.206 175.800 -0.034 0.000 1.121 34 F CA -1.152 56.826 58.000 -0.037 0.000 0.997 34 F CB 1.537 40.487 39.000 -0.083 0.000 1.130 34 F HN 0.260 nan 8.300 nan 0.000 0.454 35 R N 3.393 123.958 120.500 0.109 0.000 2.255 35 R HA 0.539 4.863 4.340 -0.027 0.000 0.326 35 R C -1.489 174.847 176.300 0.059 0.000 0.986 35 R CA -0.620 55.518 56.100 0.063 0.000 0.847 35 R CB 0.385 30.699 30.300 0.024 0.000 1.111 35 R HN 0.536 nan 8.270 nan 0.000 0.452 36 L N 5.506 126.757 121.223 0.047 0.000 2.462 36 L HA 0.156 4.480 4.340 -0.027 0.000 0.272 36 L C 0.182 177.048 176.870 -0.008 0.000 1.166 36 L CA 0.564 55.409 54.840 0.007 0.000 0.880 36 L CB 0.121 42.193 42.059 0.021 0.000 1.142 36 L HN 0.584 nan 8.230 nan 0.000 0.473 37 L N 5.334 126.485 121.223 -0.120 0.000 2.483 37 L HA 0.026 4.350 4.340 -0.027 0.000 0.276 37 L C 1.087 177.960 176.870 0.005 0.000 1.213 37 L CA -0.218 54.533 54.840 -0.149 0.000 0.843 37 L CB 0.145 41.866 42.059 -0.563 0.000 1.107 37 L HN 0.588 nan 8.230 nan 0.000 0.487 38 L N 1.349 122.617 121.223 0.076 0.000 4.555 38 L HA -0.226 4.098 4.340 -0.027 0.000 0.431 38 L C -0.173 176.756 176.870 0.098 0.000 1.136 38 L CA 0.346 55.254 54.840 0.112 0.000 0.972 38 L CB -1.933 40.225 42.059 0.165 0.000 1.999 38 L HN 0.549 nan 8.230 nan 0.000 0.900 39 V N -4.917 115.061 119.914 0.107 0.000 3.001 39 V HA 0.902 5.006 4.120 -0.027 0.000 0.314 39 V C -0.603 175.548 176.094 0.095 0.000 1.099 39 V CA -0.681 61.664 62.300 0.076 0.000 0.989 39 V CB 2.727 34.585 31.823 0.059 0.000 1.040 39 V HN 0.075 nan 8.190 nan 0.000 0.434 40 D N 2.095 122.515 120.400 0.034 0.000 2.402 40 D HA 0.498 5.122 4.640 -0.027 0.000 0.252 40 D C -0.117 176.180 176.300 -0.004 0.000 1.294 40 D CA 0.074 54.091 54.000 0.030 0.000 0.948 40 D CB 1.821 42.572 40.800 -0.081 0.000 1.202 40 D HN 1.083 nan 8.370 nan 0.000 0.561 41 T N 0.832 115.396 114.554 0.018 0.000 2.918 41 T HA 0.695 5.029 4.350 -0.027 0.000 0.283 41 T C -2.393 172.306 174.700 -0.002 0.000 1.001 41 T CA -1.820 60.276 62.100 -0.007 0.000 1.041 41 T CB 1.455 70.330 68.868 0.011 0.000 1.028 41 T HN 0.034 nan 8.240 nan 0.000 0.511 42 P HA 0.187 nan 4.420 nan 0.000 0.269 42 P C -0.289 177.016 177.300 0.007 0.000 1.209 42 P CA -0.290 62.807 63.100 -0.004 0.000 0.776 42 P CB 0.292 31.998 31.700 0.009 0.000 0.876 43 E N 0.754 120.957 120.200 0.005 0.000 2.316 43 E HA 0.180 4.513 4.350 -0.027 0.000 0.275 43 E C 0.520 177.119 176.600 -0.001 0.000 1.029 43 E CA -0.142 56.261 56.400 0.005 0.000 0.871 43 E CB 0.372 30.074 29.700 0.004 0.000 1.022 43 E HN 0.486 nan 8.360 nan 0.000 0.418 52 E N 2.804 122.987 120.200 -0.029 0.000 2.222 52 E HA 0.478 4.811 4.350 -0.027 0.000 0.267 52 E C -1.045 175.523 176.600 -0.052 0.000 0.963 52 E CA -1.044 55.336 56.400 -0.033 0.000 0.837 52 E CB 1.733 31.422 29.700 -0.019 0.000 1.183 52 E HN 0.535 nan 8.360 nan 0.000 0.403 53 K N 1.549 121.908 120.400 -0.068 0.000 2.453 53 K HA -0.028 4.276 4.320 -0.027 0.000 0.280 53 K C -0.788 175.784 176.600 -0.048 0.000 1.045 53 K CA 0.637 56.829 56.287 -0.158 0.000 1.059 53 K CB -0.019 32.397 32.500 -0.140 0.000 0.901 53 K HN 0.570 nan 8.250 nan 0.000 0.475 54 Y N -0.180 120.081 120.300 -0.066 0.000 4.929 54 Y HA -0.274 4.270 4.550 -0.010 0.000 0.252 54 Y C 1.518 177.385 175.900 -0.055 0.000 0.950 54 Y CA 0.760 58.819 58.100 -0.068 0.000 1.935 54 Y CB -2.096 36.301 38.460 -0.106 0.000 1.440 54 Y HN 0.930 nan 8.280 nan 0.000 0.567 55 G N 0.105 108.929 108.800 0.041 0.000 2.433 55 G HA2 -0.181 3.763 3.960 -0.027 0.000 0.216 55 G HA3 -0.181 3.763 3.960 -0.027 0.000 0.216 55 G C -0.512 174.407 174.900 0.032 0.000 1.186 55 G CA 1.650 46.766 45.100 0.027 0.000 0.779 55 G HN 0.386 nan 8.290 nan 0.000 0.543 56 P HA -0.020 nan 4.420 nan 0.000 0.216 56 P C 1.515 178.846 177.300 0.053 0.000 1.150 56 P CA 1.307 64.421 63.100 0.023 0.000 0.837 56 P CB 0.073 31.773 31.700 0.000 0.000 0.786 57 E N -0.313 119.929 120.200 0.071 0.000 2.058 57 E HA -0.156 4.178 4.350 -0.027 0.000 0.194 57 E C 2.143 178.821 176.600 0.130 0.000 0.997 57 E CA 1.669 58.137 56.400 0.114 0.000 0.801 57 E CB -1.265 28.538 29.700 0.171 0.000 0.746 57 E HN 0.119 nan 8.360 nan 0.000 0.450 58 A N 0.176 123.054 122.820 0.096 0.000 1.902 58 A HA -0.180 4.124 4.320 -0.027 0.000 0.217 58 A C 2.367 180.029 177.584 0.129 0.000 1.181 58 A CA 1.828 53.913 52.037 0.079 0.000 0.623 58 A CB -0.651 18.365 19.000 0.027 0.000 0.818 58 A HN 0.194 nan 8.150 nan 0.000 0.443 59 S N -0.357 115.399 115.700 0.093 0.000 2.368 59 S HA -0.032 4.422 4.470 -0.027 0.000 0.225 59 S C 2.301 176.956 174.600 0.091 0.000 1.030 59 S CA 1.179 59.427 58.200 0.080 0.000 0.999 59 S CB -0.409 62.821 63.200 0.049 0.000 0.844 59 S HN 0.788 nan 8.310 nan 0.000 0.459 60 A N 0.574 123.453 122.820 0.098 0.000 1.930 60 A HA -0.040 4.263 4.320 -0.027 0.000 0.217 60 A C 1.871 179.515 177.584 0.100 0.000 1.175 60 A CA 1.218 53.305 52.037 0.082 0.000 0.627 60 A CB -0.803 18.243 19.000 0.077 0.000 0.815 60 A HN 0.506 nan 8.150 nan 0.000 0.443 61 F N 1.289 121.246 119.950 0.011 0.000 2.069 61 F HA -0.186 4.325 4.527 -0.026 0.000 0.298 61 F C 2.567 178.367 175.800 0.001 0.000 1.113 61 F CA 2.473 60.477 58.000 0.007 0.000 1.214 61 F CB -0.584 38.421 39.000 0.008 0.000 0.978 61 F HN 0.211 nan 8.300 nan 0.000 0.474 62 T N 0.412 115.103 114.554 0.228 0.000 2.746 62 T HA -0.239 4.094 4.350 -0.027 0.000 0.267 62 T C 1.965 176.662 174.700 -0.005 0.000 1.039 62 T CA 1.689 63.853 62.100 0.108 0.000 1.142 62 T CB -0.360 68.588 68.868 0.133 0.000 0.866 62 T HN 0.241 nan 8.240 nan 0.000 0.444 63 K N 1.175 121.580 120.400 0.008 0.000 2.032 63 K HA -0.159 4.145 4.320 -0.027 0.000 0.209 63 K C 2.382 178.951 176.600 -0.052 0.000 1.048 63 K CA 1.556 57.836 56.287 -0.012 0.000 0.927 63 K CB -0.109 32.393 32.500 0.004 0.000 0.712 63 K HN 0.200 nan 8.250 nan 0.000 0.441 64 K N 0.432 120.780 120.400 -0.087 0.000 2.025 64 K HA -0.145 4.158 4.320 -0.027 0.000 0.207 64 K C 2.274 178.774 176.600 -0.166 0.000 1.049 64 K CA 1.543 57.757 56.287 -0.121 0.000 0.933 64 K CB -0.123 32.292 32.500 -0.142 0.000 0.714 64 K HN 0.194 nan 8.250 nan 0.000 0.438 65 M N 0.918 120.361 119.600 -0.261 0.000 2.117 65 M HA -0.204 4.259 4.480 -0.027 0.000 0.262 65 M C 1.019 177.240 176.300 -0.131 0.000 1.065 65 M CA 1.903 57.050 55.300 -0.254 0.000 1.114 65 M CB -0.017 32.368 32.600 -0.358 0.000 1.361 65 M HN 0.124 nan 8.290 nan 0.000 0.408 66 D N 0.273 120.616 120.400 -0.095 0.000 2.123 66 D HA -0.182 4.441 4.640 -0.027 0.000 0.200 66 D C 1.853 178.126 176.300 -0.045 0.000 0.976 66 D CA 1.854 55.820 54.000 -0.056 0.000 0.831 66 D CB -0.412 40.366 40.800 -0.037 0.000 0.974 66 D HN 0.696 nan 8.370 nan 0.000 0.469 67 E N 0.575 120.747 120.200 -0.046 0.000 2.208 67 E HA -0.114 4.220 4.350 -0.027 0.000 0.193 67 E C 1.230 177.808 176.600 -0.036 0.000 0.988 67 E CA 0.860 57.240 56.400 -0.034 0.000 0.828 67 E CB -0.477 29.205 29.700 -0.029 0.000 0.763 67 E HN 0.282 nan 8.360 nan 0.000 0.478 68 N N 0.875 119.545 118.700 -0.051 0.000 2.463 68 N HA 0.085 4.809 4.740 -0.027 0.000 0.181 68 N C 0.105 175.592 175.510 -0.038 0.000 1.078 68 N CA 0.028 53.050 53.050 -0.046 0.000 0.902 68 N CB 0.232 38.682 38.487 -0.062 0.000 0.970 68 N HN 0.167 nan 8.380 nan 0.000 0.451 69 A N 1.274 124.072 122.820 -0.038 0.000 2.477 69 A HA 0.034 4.338 4.320 -0.027 0.000 0.246 69 A C 1.165 178.739 177.584 -0.017 0.000 1.078 69 A CA 0.001 52.022 52.037 -0.027 0.000 0.770 69 A CB 0.551 19.536 19.000 -0.025 0.000 1.011 69 A HN 0.166 nan 8.150 nan 0.000 0.494 70 K N 0.753 121.146 120.400 -0.012 0.000 2.186 70 K HA 0.017 4.321 4.320 -0.027 0.000 0.202 70 K C -0.101 176.497 176.600 -0.004 0.000 1.052 70 K CA 1.159 57.441 56.287 -0.008 0.000 0.965 70 K CB -0.029 32.467 32.500 -0.007 0.000 0.746 70 K HN 0.678 nan 8.250 nan 0.000 0.457 71 K N 0.961 121.359 120.400 -0.003 0.000 2.507 71 K HA 0.341 4.644 4.320 -0.027 0.000 0.251 71 K C -1.310 175.292 176.600 0.003 0.000 0.943 71 K CA -0.619 55.668 56.287 0.000 0.000 0.794 71 K CB 2.323 34.823 32.500 0.001 0.000 1.188 71 K HN -0.088 nan 8.250 nan 0.000 0.428 72 I N 2.755 123.324 120.570 -0.002 0.000 2.377 72 I HA 0.336 4.490 4.170 -0.027 0.000 0.293 72 I C -0.215 175.895 176.117 -0.011 0.000 0.987 72 I CA -0.470 60.824 61.300 -0.010 0.000 1.185 72 I CB 1.661 39.641 38.000 -0.033 0.000 1.341 72 I HN 0.669 nan 8.210 nan 0.000 0.455 73 E N 4.491 124.695 120.200 0.006 0.000 2.266 73 E HA 0.575 4.909 4.350 -0.027 0.000 0.268 73 E C -1.059 175.519 176.600 -0.037 0.000 0.879 73 E CA -0.786 55.611 56.400 -0.004 0.000 0.762 73 E CB 3.235 32.933 29.700 -0.003 0.000 1.199 73 E HN 0.420 nan 8.360 nan 0.000 0.422 74 V N -0.579 119.241 119.914 -0.155 0.000 2.581 74 V HA 0.595 4.698 4.120 -0.027 0.000 0.303 74 V C -0.407 175.535 176.094 -0.254 0.000 1.041 74 V CA -0.660 61.424 62.300 -0.360 0.000 0.907 74 V CB 1.660 32.996 31.823 -0.811 0.000 0.994 74 V HN 0.798 nan 8.190 nan 0.000 0.442 75 E N 3.429 123.523 120.200 -0.177 0.000 2.325 75 E HA 0.457 4.790 4.350 -0.027 0.000 0.248 75 E C -1.441 175.148 176.600 -0.019 0.000 0.912 75 E CA -0.627 55.767 56.400 -0.010 0.000 0.782 75 E CB 1.106 31.012 29.700 0.344 0.000 1.264 75 E HN 0.689 nan 8.360 nan 0.000 0.417 76 F N 2.088 122.070 119.950 0.054 0.000 2.450 76 F HA 0.128 4.639 4.527 -0.027 0.000 0.339 76 F C 1.403 177.281 175.800 0.130 0.000 1.146 76 F CA 0.052 58.086 58.000 0.058 0.000 1.267 76 F CB 0.563 39.579 39.000 0.027 0.000 1.178 76 F HN 0.477 nan 8.300 nan 0.000 0.585 77 D N 0.750 121.335 120.400 0.308 0.000 2.469 77 D HA 0.155 4.779 4.640 -0.027 0.000 0.278 77 D C 0.830 177.248 176.300 0.197 0.000 1.231 77 D CA -0.211 53.947 54.000 0.265 0.000 1.075 77 D CB 0.817 41.746 40.800 0.216 0.000 1.121 77 D HN 0.415 nan 8.370 nan 0.000 0.571 78 K N -0.582 119.903 120.400 0.143 0.000 2.432 78 K HA 0.150 4.453 4.320 -0.027 0.000 0.196 78 K C 1.072 177.720 176.600 0.081 0.000 1.038 78 K CA 0.125 56.474 56.287 0.104 0.000 0.986 78 K CB 0.359 32.906 32.500 0.079 0.000 0.782 78 K HN 0.286 nan 8.250 nan 0.000 0.485 79 G N 0.685 109.534 108.800 0.083 0.000 2.945 79 G HA2 0.102 4.045 3.960 -0.027 0.000 0.156 79 G HA3 0.102 4.045 3.960 -0.027 0.000 0.156 79 G C -0.809 174.116 174.900 0.042 0.000 1.375 79 G CA -0.568 44.567 45.100 0.059 0.000 1.039 79 G HN 0.066 nan 8.290 nan 0.000 0.586 80 Q N -0.162 119.656 119.800 0.030 0.000 2.330 80 Q HA 0.156 4.479 4.340 -0.027 0.000 0.279 80 Q C 1.050 177.059 176.000 0.015 0.000 1.024 80 Q CA 0.313 56.117 55.803 0.003 0.000 0.900 80 Q CB 1.187 29.920 28.738 -0.007 0.000 1.221 80 Q HN 0.398 nan 8.270 nan 0.000 0.396 81 R N 0.501 120.977 120.500 -0.040 0.000 2.280 81 R HA 0.035 4.358 4.340 -0.027 0.000 0.195 81 R C 0.386 176.695 176.300 0.016 0.000 0.935 81 R CA 0.671 56.748 56.100 -0.037 0.000 1.033 81 R CB 0.446 30.496 30.300 -0.417 0.000 0.964 81 R HN 0.676 nan 8.270 nan 0.000 0.489 82 T N -1.125 113.410 114.554 -0.032 0.000 2.909 82 T HA 0.286 4.620 4.350 -0.027 0.000 0.299 82 T C -0.857 173.813 174.700 -0.049 0.000 1.073 82 T CA -1.238 60.835 62.100 -0.045 0.000 0.999 82 T CB 2.377 71.200 68.868 -0.074 0.000 1.098 82 T HN -0.002 nan 8.240 nan 0.000 0.477 83 D N 0.815 121.187 120.400 -0.047 0.000 2.506 83 D HA 0.248 4.871 4.640 -0.027 0.000 0.272 83 D C 1.440 177.674 176.300 -0.109 0.000 1.214 83 D CA -1.006 52.954 54.000 -0.068 0.000 1.067 83 D CB 0.776 41.559 40.800 -0.029 0.000 1.117 83 D HN 0.754 nan 8.370 nan 0.000 0.578 84 K N -0.796 119.482 120.400 -0.204 0.000 2.281 84 K HA -0.198 4.106 4.320 -0.027 0.000 0.203 84 K C 0.902 177.277 176.600 -0.375 0.000 1.046 84 K CA 1.150 57.241 56.287 -0.327 0.000 0.938 84 K CB -0.578 31.641 32.500 -0.469 0.000 0.737 84 K HN 0.470 nan 8.250 nan 0.000 0.458 85 Y N 0.796 121.046 120.300 -0.083 0.000 2.461 85 Y HA 0.213 4.747 4.550 -0.026 0.000 0.277 85 Y C 1.369 177.228 175.900 -0.069 0.000 1.182 85 Y CA 0.202 58.261 58.100 -0.069 0.000 1.276 85 Y CB 0.661 39.081 38.460 -0.067 0.000 1.087 85 Y HN 0.373 nan 8.280 nan 0.000 0.519 86 G N 0.963 109.772 108.800 0.016 0.000 2.148 86 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.254 86 G HA3 -0.310 3.634 3.960 -0.027 0.000 0.254 86 G C 0.199 175.069 174.900 -0.050 0.000 0.981 86 G CA -0.315 44.772 45.100 -0.022 0.000 0.670 86 G HN 0.355 nan 8.290 nan 0.000 0.528 87 R N 0.308 120.788 120.500 -0.034 0.000 2.357 87 R HA 0.509 4.833 4.340 -0.027 0.000 0.296 87 R C 1.027 177.224 176.300 -0.171 0.000 1.052 87 R CA -0.003 56.034 56.100 -0.104 0.000 0.988 87 R CB 0.969 31.245 30.300 -0.039 0.000 1.025 87 R HN 0.269 nan 8.270 nan 0.000 0.469 88 G N 2.838 111.388 108.800 -0.415 0.000 2.398 88 G HA2 0.233 4.177 3.960 -0.027 0.000 0.246 88 G HA3 0.233 4.177 3.960 -0.027 0.000 0.246 88 G C -0.233 174.637 174.900 -0.050 0.000 1.289 88 G CA -0.552 44.306 45.100 -0.403 0.000 0.869 88 G HN 0.380 nan 8.290 nan 0.000 0.543 89 L N 2.149 123.447 121.223 0.125 0.000 2.277 89 L HA 0.649 4.973 4.340 -0.027 0.000 0.284 89 L C 0.471 177.380 176.870 0.065 0.000 1.028 89 L CA -0.302 54.591 54.840 0.088 0.000 0.835 89 L CB 0.952 43.049 42.059 0.064 0.000 1.215 89 L HN 0.711 nan 8.230 nan 0.000 0.425 90 A N 2.603 125.376 122.820 -0.079 0.000 2.581 90 A HA 0.734 5.038 4.320 -0.027 0.000 0.290 90 A C -1.986 175.391 177.584 -0.345 0.000 1.119 90 A CA -0.524 51.343 52.037 -0.282 0.000 0.670 90 A CB 1.011 19.733 19.000 -0.463 0.000 1.280 90 A HN 0.388 nan 8.150 nan 0.000 0.425 91 Y N 0.722 120.980 120.300 -0.069 0.000 2.326 91 Y HA 0.532 5.065 4.550 -0.028 0.000 0.337 91 Y C 0.248 176.016 175.900 -0.220 0.000 1.023 91 Y CA -0.684 57.344 58.100 -0.119 0.000 1.143 91 Y CB 1.040 39.494 38.460 -0.010 0.000 1.183 91 Y HN 0.331 nan 8.280 nan 0.000 0.485 92 I N 4.500 124.969 120.570 -0.169 0.000 2.359 92 I HA 0.226 4.380 4.170 -0.027 0.000 0.294 92 I C -0.709 175.239 176.117 -0.282 0.000 0.987 92 I CA -1.480 59.710 61.300 -0.184 0.000 1.225 92 I CB 0.525 38.426 38.000 -0.164 0.000 1.366 92 I HN 0.538 nan 8.210 nan 0.000 0.466 93 Y N 3.582 123.837 120.300 -0.074 0.000 2.364 93 Y HA 0.637 5.172 4.550 -0.026 0.000 0.340 93 Y C 0.296 176.161 175.900 -0.058 0.000 0.975 93 Y CA -0.923 57.145 58.100 -0.054 0.000 1.089 93 Y CB 2.062 40.491 38.460 -0.053 0.000 1.192 93 Y HN 0.634 nan 8.280 nan 0.000 0.454 94 A N 2.580 125.448 122.820 0.081 0.000 2.293 94 A HA 0.525 4.828 4.320 -0.027 0.000 0.312 94 A C -0.497 177.110 177.584 0.038 0.000 1.309 94 A CA -0.682 51.372 52.037 0.028 0.000 0.839 94 A CB 0.043 19.031 19.000 -0.019 0.000 1.155 94 A HN 0.901 nan 8.150 nan 0.000 0.501 95 D N 1.973 122.392 120.400 0.032 0.000 2.708 95 D HA -0.205 4.419 4.640 -0.027 0.000 0.236 95 D C 1.217 177.539 176.300 0.036 0.000 1.146 95 D CA 2.634 56.646 54.000 0.021 0.000 0.662 95 D CB -1.243 39.560 40.800 0.004 0.000 1.059 95 D HN 1.885 nan 8.370 nan 0.000 0.428 96 G N -0.338 108.502 108.800 0.065 0.000 2.205 96 G HA2 -0.380 3.563 3.960 -0.027 0.000 0.261 96 G HA3 -0.380 3.563 3.960 -0.027 0.000 0.261 96 G C 0.359 175.370 174.900 0.185 0.000 0.980 96 G CA 0.708 45.853 45.100 0.075 0.000 0.632 96 G HN 0.619 nan 8.290 nan 0.000 0.533 97 K N 0.768 121.260 120.400 0.154 0.000 2.211 97 K HA 0.622 4.925 4.320 -0.027 0.000 0.275 97 K C 0.624 177.251 176.600 0.045 0.000 1.024 97 K CA -0.911 55.441 56.287 0.108 0.000 0.887 97 K CB 0.462 32.988 32.500 0.043 0.000 1.084 97 K HN 0.182 nan 8.250 nan 0.000 0.463 98 M N 5.759 125.299 119.600 -0.100 0.000 2.227 98 M HA -0.021 4.442 4.480 -0.027 0.000 0.349 98 M C 0.539 176.714 176.300 -0.207 0.000 1.443 98 M CA -0.130 54.884 55.300 -0.477 0.000 1.110 98 M CB 1.069 33.300 32.600 -0.615 0.000 1.773 98 M HN 0.605 nan 8.290 nan 0.000 0.463 99 V N 4.864 124.670 119.914 -0.178 0.000 2.358 99 V HA -0.282 3.821 4.120 -0.027 0.000 0.246 99 V C 1.643 177.743 176.094 0.010 0.000 1.047 99 V CA 2.106 64.392 62.300 -0.023 0.000 1.035 99 V CB -1.019 30.794 31.823 -0.017 0.000 0.658 99 V HN 0.833 nan 8.190 nan 0.000 0.452 100 N N 0.572 119.246 118.700 -0.043 0.000 2.061 100 N HA -0.231 4.493 4.740 -0.027 0.000 0.193 100 N C 1.859 177.371 175.510 0.003 0.000 1.030 100 N CA 1.831 54.887 53.050 0.011 0.000 0.856 100 N CB -0.376 38.157 38.487 0.077 0.000 1.023 100 N HN 0.647 nan 8.380 nan 0.000 0.424 101 E N 0.256 120.432 120.200 -0.040 0.000 2.072 101 E HA -0.089 4.244 4.350 -0.027 0.000 0.191 101 E C 1.841 178.435 176.600 -0.010 0.000 0.985 101 E CA 1.004 57.382 56.400 -0.037 0.000 0.801 101 E CB -0.102 29.549 29.700 -0.082 0.000 0.750 101 E HN 0.389 nan 8.360 nan 0.000 0.452 102 A N 0.982 123.821 122.820 0.031 0.000 1.933 102 A HA -0.148 4.156 4.320 -0.027 0.000 0.218 102 A C 2.177 179.738 177.584 -0.038 0.000 1.175 102 A CA 0.991 53.089 52.037 0.101 0.000 0.628 102 A CB -0.589 18.581 19.000 0.284 0.000 0.814 102 A HN 0.300 nan 8.150 nan 0.000 0.444 103 L N -0.673 120.509 121.223 -0.068 0.000 2.017 103 L HA -0.167 4.157 4.340 -0.027 0.000 0.208 103 L C 2.558 179.294 176.870 -0.223 0.000 1.073 103 L CA 1.254 55.920 54.840 -0.290 0.000 0.745 103 L CB -0.453 41.545 42.059 -0.102 0.000 0.894 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 V N -0.351 119.511 119.914 -0.087 0.000 2.343 104 V HA -0.262 3.841 4.120 -0.027 0.000 0.247 104 V C 2.585 178.666 176.094 -0.020 0.000 1.051 104 V CA 1.758 64.044 62.300 -0.024 0.000 1.036 104 V CB -0.620 31.211 31.823 0.013 0.000 0.654 104 V HN 0.408 nan 8.190 nan 0.000 0.451 105 R N 0.570 121.043 120.500 -0.046 0.000 2.148 105 R HA -0.153 4.170 4.340 -0.027 0.000 0.227 105 R C 2.066 178.332 176.300 -0.057 0.000 1.103 105 R CA 1.440 57.518 56.100 -0.036 0.000 0.983 105 R CB -0.446 29.842 30.300 -0.020 0.000 0.874 105 R HN 0.478 nan 8.270 nan 0.000 0.451 106 Q N -0.757 118.955 119.800 -0.147 0.000 2.403 106 Q HA 0.186 4.509 4.340 -0.027 0.000 0.203 106 Q C 0.497 176.394 176.000 -0.171 0.000 0.932 106 Q CA 0.846 56.529 55.803 -0.201 0.000 0.945 106 Q CB 0.334 28.784 28.738 -0.481 0.000 1.045 106 Q HN 0.498 nan 8.270 nan 0.000 0.511 107 G N 0.163 108.911 108.800 -0.086 0.000 2.160 107 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.251 107 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.251 107 G C 0.313 175.045 174.900 -0.279 0.000 1.008 107 G CA 0.591 45.667 45.100 -0.040 0.000 0.724 107 G HN 0.417 nan 8.290 nan 0.000 0.514 108 L N -0.611 120.445 121.223 -0.278 0.000 2.667 108 L HA 0.633 4.956 4.340 -0.027 0.000 0.232 108 L C 1.087 177.839 176.870 -0.197 0.000 1.138 108 L CA 0.624 55.294 54.840 -0.284 0.000 0.921 108 L CB 0.193 42.045 42.059 -0.345 0.000 1.180 108 L HN 0.635 nan 8.230 nan 0.000 0.487 109 A N -0.042 122.683 122.820 -0.157 0.000 2.594 109 A HA 0.605 4.908 4.320 -0.027 0.000 0.296 109 A C -1.156 176.414 177.584 -0.023 0.000 1.061 109 A CA -0.709 51.275 52.037 -0.089 0.000 0.689 109 A CB 1.453 20.422 19.000 -0.052 0.000 1.280 109 A HN 0.000 nan 8.150 nan 0.000 0.406 110 K N 0.636 121.025 120.400 -0.018 0.000 2.123 110 K HA 0.633 4.936 4.320 -0.027 0.000 0.248 110 K C -0.594 176.031 176.600 0.042 0.000 0.969 110 K CA -0.825 55.507 56.287 0.074 0.000 0.882 110 K CB 2.087 34.610 32.500 0.039 0.000 1.080 110 K HN 0.413 nan 8.250 nan 0.000 0.441 111 V N 1.822 121.773 119.914 0.062 0.000 2.555 111 V HA 0.403 4.507 4.120 -0.027 0.000 0.286 111 V C 0.039 176.110 176.094 -0.037 0.000 1.044 111 V CA 0.186 62.500 62.300 0.023 0.000 1.026 111 V CB 0.580 32.419 31.823 0.027 0.000 0.981 111 V HN 0.957 nan 8.190 nan 0.000 0.480 112 A N 3.867 126.644 122.820 -0.071 0.000 2.586 112 A HA 0.720 5.024 4.320 -0.027 0.000 0.290 112 A C -1.219 176.277 177.584 -0.145 0.000 1.086 112 A CA -0.723 51.188 52.037 -0.210 0.000 0.665 112 A CB 0.638 19.392 19.000 -0.411 0.000 1.279 112 A HN 0.962 nan 8.150 nan 0.000 0.423 113 Y N -1.742 118.447 120.300 -0.184 0.000 2.994 113 Y HA -0.143 4.391 4.550 -0.027 0.000 0.168 113 Y C 0.196 175.801 175.900 -0.490 0.000 1.648 113 Y CA 0.286 58.137 58.100 -0.415 0.000 0.924 113 Y CB -2.148 36.281 38.460 -0.052 0.000 1.415 113 Y HN 0.658 nan 8.280 nan 0.000 0.391 114 V N 2.841 122.517 119.914 -0.396 0.000 2.313 114 V HA 0.224 4.327 4.120 -0.027 0.000 0.252 114 V C 0.293 176.244 176.094 -0.239 0.000 1.112 114 V CA -0.179 61.999 62.300 -0.203 0.000 0.984 114 V CB -0.573 31.186 31.823 -0.106 0.000 1.157 114 V HN 0.390 nan 8.190 nan 0.000 0.493 115 Y N 2.608 122.961 120.300 0.089 0.000 2.598 115 Y HA 0.472 5.006 4.550 -0.028 0.000 0.340 115 Y C 0.968 176.892 175.900 0.040 0.000 1.038 115 Y CA -1.722 56.413 58.100 0.059 0.000 1.100 115 Y CB 1.394 39.881 38.460 0.045 0.000 1.281 115 Y HN 0.386 nan 8.280 nan 0.000 0.488 116 K N 0.234 120.773 120.400 0.232 0.000 3.003 116 K HA -0.254 4.050 4.320 -0.027 0.000 0.257 116 K C 0.672 177.327 176.600 0.092 0.000 0.958 116 K CA 1.037 57.394 56.287 0.117 0.000 0.707 116 K CB -2.333 30.211 32.500 0.074 0.000 1.279 116 K HN 1.252 nan 8.250 nan 0.000 0.479 117 G N 0.257 109.113 108.800 0.094 0.000 2.160 117 G HA2 -0.301 3.643 3.960 -0.027 0.000 0.251 117 G HA3 -0.301 3.643 3.960 -0.027 0.000 0.251 117 G C -0.257 174.692 174.900 0.082 0.000 1.008 117 G CA 0.199 45.344 45.100 0.075 0.000 0.724 117 G HN 0.407 nan 8.290 nan 0.000 0.514 118 N N 1.069 119.826 118.700 0.096 0.000 3.091 118 N HA 0.295 5.019 4.740 -0.027 0.000 0.255 118 N C 0.559 176.142 175.510 0.120 0.000 1.204 118 N CA 0.020 53.133 53.050 0.105 0.000 0.990 118 N CB 0.763 39.300 38.487 0.082 0.000 1.260 118 N HN 0.638 nan 8.380 nan 0.000 0.502 119 N N -1.356 117.413 118.700 0.114 0.000 2.307 119 N HA 0.034 4.758 4.740 -0.027 0.000 0.248 119 N C 0.645 176.202 175.510 0.079 0.000 1.322 119 N CA -0.305 52.812 53.050 0.110 0.000 0.861 119 N CB -0.135 38.392 38.487 0.066 0.000 1.303 119 N HN -0.138 nan 8.380 nan 0.000 0.498 120 T N -0.004 114.575 114.554 0.042 0.000 2.699 120 T HA -0.150 4.183 4.350 -0.027 0.000 0.268 120 T C 0.581 175.133 174.700 -0.246 0.000 1.036 120 T CA 1.479 63.488 62.100 -0.152 0.000 1.147 120 T CB -0.302 68.377 68.868 -0.315 0.000 0.862 120 T HN 0.438 nan 8.240 nan 0.000 0.446 121 H N 0.359 119.422 119.070 -0.012 0.000 2.505 121 H HA 0.301 4.841 4.556 -0.027 0.000 0.289 121 H C 1.879 177.213 175.328 0.009 0.000 1.052 121 H CA -0.095 55.891 56.048 -0.103 0.000 1.156 121 H CB -0.057 29.468 29.762 -0.396 0.000 1.507 121 H HN 0.571 nan 8.280 nan 0.000 0.548 122 E N 1.056 121.334 120.200 0.131 0.000 2.049 122 E HA -0.210 4.123 4.350 -0.027 0.000 0.198 122 E C 1.424 178.060 176.600 0.061 0.000 1.007 122 E CA 1.156 57.614 56.400 0.097 0.000 0.809 122 E CB 0.432 30.171 29.700 0.066 0.000 0.749 122 E HN 0.253 nan 8.360 nan 0.000 0.450 123 Q N 0.286 120.114 119.800 0.047 0.000 2.084 123 Q HA -0.165 4.159 4.340 -0.027 0.000 0.202 123 Q C 2.364 178.377 176.000 0.022 0.000 0.978 123 Q CA 0.908 56.726 55.803 0.026 0.000 0.844 123 Q CB -0.529 28.221 28.738 0.020 0.000 0.898 123 Q HN 0.334 nan 8.270 nan 0.000 0.426 124 L N 0.394 121.640 121.223 0.039 0.000 2.042 124 L HA -0.143 4.181 4.340 -0.027 0.000 0.210 124 L C 2.089 178.961 176.870 0.003 0.000 1.076 124 L CA 1.491 56.340 54.840 0.015 0.000 0.749 124 L CB -0.499 41.564 42.059 0.006 0.000 0.893 124 L HN 0.139 nan 8.230 nan 0.000 0.432 125 L N -1.369 119.870 121.223 0.026 0.000 2.156 125 L HA -0.129 4.195 4.340 -0.027 0.000 0.208 125 L C 2.672 179.547 176.870 0.009 0.000 1.095 125 L CA 0.586 55.441 54.840 0.025 0.000 0.770 125 L CB -0.449 41.648 42.059 0.064 0.000 0.914 125 L HN 0.170 nan 8.230 nan 0.000 0.439 126 R N 0.677 121.180 120.500 0.005 0.000 2.096 126 R HA -0.114 4.209 4.340 -0.027 0.000 0.235 126 R C 2.193 178.467 176.300 -0.044 0.000 1.127 126 R CA 1.331 57.420 56.100 -0.019 0.000 0.968 126 R CB -0.231 30.059 30.300 -0.017 0.000 0.861 126 R HN 0.262 nan 8.270 nan 0.000 0.440 127 K N -0.746 119.633 120.400 -0.034 0.000 2.097 127 K HA -0.006 4.297 4.320 -0.027 0.000 0.205 127 K C 1.993 178.560 176.600 -0.055 0.000 1.050 127 K CA 1.316 57.576 56.287 -0.046 0.000 0.938 127 K CB -0.126 32.355 32.500 -0.031 0.000 0.718 127 K HN 0.166 nan 8.250 nan 0.000 0.442 128 A N 1.529 124.324 122.820 -0.041 0.000 1.930 128 A HA -0.216 4.088 4.320 -0.027 0.000 0.217 128 A C 2.070 179.621 177.584 -0.055 0.000 1.175 128 A CA 1.514 53.527 52.037 -0.040 0.000 0.627 128 A CB -0.379 18.607 19.000 -0.024 0.000 0.815 128 A HN 0.374 nan 8.150 nan 0.000 0.443 129 E N -0.111 120.055 120.200 -0.057 0.000 2.077 129 E HA -0.123 4.210 4.350 -0.027 0.000 0.193 129 E C 2.156 178.595 176.600 -0.269 0.000 0.989 129 E CA 0.980 57.326 56.400 -0.091 0.000 0.800 129 E CB -0.244 29.428 29.700 -0.046 0.000 0.746 129 E HN 0.534 nan 8.360 nan 0.000 0.452 130 A N 0.695 123.381 122.820 -0.224 0.000 1.902 130 A HA -0.255 4.049 4.320 -0.027 0.000 0.217 130 A C 2.114 179.560 177.584 -0.229 0.000 1.181 130 A CA 1.803 53.687 52.037 -0.255 0.000 0.623 130 A CB -0.585 18.316 19.000 -0.165 0.000 0.818 130 A HN 0.274 nan 8.150 nan 0.000 0.443 131 Q N -0.258 119.448 119.800 -0.156 0.000 2.079 131 Q HA 0.029 4.352 4.340 -0.027 0.000 0.200 131 Q C 2.080 178.007 176.000 -0.122 0.000 0.974 131 Q CA 2.063 57.797 55.803 -0.115 0.000 0.840 131 Q CB -0.625 28.070 28.738 -0.072 0.000 0.898 131 Q HN 0.546 nan 8.270 nan 0.000 0.430 132 A N 0.523 123.268 122.820 -0.125 0.000 1.933 132 A HA -0.198 4.105 4.320 -0.027 0.000 0.218 132 A C 2.055 179.551 177.584 -0.146 0.000 1.175 132 A CA 1.755 53.755 52.037 -0.062 0.000 0.628 132 A CB -0.584 18.449 19.000 0.056 0.000 0.814 132 A HN 0.399 nan 8.150 nan 0.000 0.444 133 K N -0.033 120.062 120.400 -0.508 0.000 2.057 133 K HA -0.152 4.152 4.320 -0.027 0.000 0.206 133 K C 2.145 178.585 176.600 -0.267 0.000 1.050 133 K CA 1.639 57.517 56.287 -0.682 0.000 0.935 133 K CB -0.189 31.652 32.500 -1.099 0.000 0.715 133 K HN 0.428 nan 8.250 nan 0.000 0.439 134 K N 0.886 121.156 120.400 -0.218 0.000 2.097 134 K HA -0.157 4.147 4.320 -0.027 0.000 0.206 134 K C 1.155 177.714 176.600 -0.069 0.000 1.049 134 K CA 1.717 57.929 56.287 -0.124 0.000 0.933 134 K CB 0.107 32.541 32.500 -0.110 0.000 0.717 134 K HN 0.242 nan 8.250 nan 0.000 0.442 135 E N 0.368 120.534 120.200 -0.057 0.000 2.489 135 E HA -0.003 4.331 4.350 -0.027 0.000 0.193 135 E C -0.541 176.066 176.600 0.010 0.000 1.057 135 E CA 0.023 56.411 56.400 -0.019 0.000 0.866 135 E CB 0.292 29.983 29.700 -0.015 0.000 0.916 135 E HN 0.185 nan 8.360 nan 0.000 0.500 136 K N 0.852 121.269 120.400 0.029 0.000 3.077 136 K HA -0.195 4.108 4.320 -0.027 0.000 0.264 136 K C -0.508 176.144 176.600 0.087 0.000 1.008 136 K CA 0.261 56.601 56.287 0.087 0.000 0.740 136 K CB -1.663 30.872 32.500 0.058 0.000 1.273 136 K HN 0.263 nan 8.250 nan 0.000 0.477 137 L N 1.302 122.584 121.223 0.099 0.000 2.367 137 L HA 0.081 4.404 4.340 -0.027 0.000 0.275 137 L C 1.589 178.406 176.870 -0.088 0.000 1.129 137 L CA -0.141 54.715 54.840 0.027 0.000 0.839 137 L CB 0.459 42.532 42.059 0.023 0.000 1.133 137 L HN 0.353 nan 8.230 nan 0.000 0.453 138 N N 2.509 121.073 118.700 -0.227 0.000 1.537 138 N HA -0.381 4.343 4.740 -0.027 0.000 0.143 138 N C 1.296 176.203 175.510 -1.006 0.000 0.407 138 N CA 2.544 55.173 53.050 -0.702 0.000 1.184 138 N CB -0.682 37.316 38.487 -0.814 0.000 1.383 138 N HN 0.593 nan 8.380 nan 0.000 0.425 139 I N -0.028 119.847 120.570 -1.159 0.000 2.236 139 I HA -0.240 3.913 4.170 -0.027 0.000 0.249 139 I C 1.804 177.515 176.117 -0.677 0.000 1.102 139 I CA 1.808 62.551 61.300 -0.928 0.000 1.365 139 I CB -0.396 36.981 38.000 -1.039 0.000 1.051 139 I HN 0.412 nan 8.210 nan 0.000 0.420 140 W N 1.055 122.236 121.300 -0.199 0.000 3.256 140 W HA 0.105 4.753 4.660 -0.021 0.000 0.269 140 W C 1.739 178.215 176.519 -0.072 0.000 1.310 140 W CA -0.302 56.979 57.345 -0.108 0.000 1.673 140 W CB -0.413 28.986 29.460 -0.102 0.000 1.115 140 W HN 0.029 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.735 115.700 0.059 0.000 2.498 141 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 141 S CA 0.000 58.243 58.200 0.072 0.000 1.107 141 S CB 0.000 63.238 63.200 0.063 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517