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 2pw7_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMY 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 0.000 177.035 176.870 0.275 0.000 1.165 7 L CA 0.000 54.974 54.840 0.224 0.000 0.813 7 L CB 0.000 42.170 42.059 0.184 0.000 0.961 8 H N -0.134 119.012 119.070 0.128 0.000 2.894 8 H HA 0.496 5.035 4.556 -0.028 0.000 0.367 8 H C -1.786 173.606 175.328 0.107 0.000 1.144 8 H CA -1.064 55.040 56.048 0.094 0.000 1.180 8 H CB 1.892 31.707 29.762 0.088 0.000 1.758 8 H HN 0.473 nan 8.280 nan 0.000 0.541 9 K N 2.308 122.714 120.400 0.009 0.000 2.249 9 K HA 0.268 4.571 4.320 -0.028 0.000 0.280 9 K C -0.330 176.263 176.600 -0.013 0.000 1.033 9 K CA -0.230 56.020 56.287 -0.062 0.000 0.946 9 K CB 1.208 33.628 32.500 -0.133 0.000 1.005 9 K HN 0.586 nan 8.250 nan 0.000 0.469 10 E N 3.445 123.645 120.200 -0.001 0.000 2.238 10 E HA 0.278 4.611 4.350 -0.028 0.000 0.267 10 E C -2.440 174.226 176.600 0.109 0.000 0.887 10 E CA -2.317 54.148 56.400 0.109 0.000 0.769 10 E CB 1.765 31.617 29.700 0.254 0.000 1.187 10 E HN 0.359 nan 8.360 nan 0.000 0.416 11 P HA 0.173 nan 4.420 nan 0.000 0.272 11 P C -1.175 176.197 177.300 0.119 0.000 1.223 11 P CA -0.053 63.097 63.100 0.083 0.000 0.784 11 P CB 1.023 32.761 31.700 0.062 0.000 0.923 12 A N 1.280 124.142 122.820 0.071 0.000 2.610 12 A HA 0.717 5.020 4.320 -0.028 0.000 0.291 12 A C -1.094 176.508 177.584 0.030 0.000 1.086 12 A CA -0.442 51.638 52.037 0.072 0.000 0.677 12 A CB 1.112 20.104 19.000 -0.014 0.000 1.278 12 A HN 0.420 nan 8.150 nan 0.000 0.414 13 T N 1.953 116.526 114.554 0.030 0.000 2.881 13 T HA 0.457 4.790 4.350 -0.028 0.000 0.290 13 T C -0.510 174.185 174.700 -0.007 0.000 1.000 13 T CA -0.443 61.666 62.100 0.015 0.000 0.978 13 T CB 1.193 70.077 68.868 0.026 0.000 0.997 13 T HN 0.678 nan 8.240 nan 0.000 0.443 14 L N 5.187 126.393 121.223 -0.027 0.000 2.462 14 L HA 0.323 4.646 4.340 -0.028 0.000 0.272 14 L C 0.348 177.202 176.870 -0.027 0.000 1.166 14 L CA 0.354 55.157 54.840 -0.062 0.000 0.880 14 L CB 0.117 42.144 42.059 -0.053 0.000 1.142 14 L HN 0.808 nan 8.230 nan 0.000 0.473 15 I N 3.873 124.426 120.570 -0.028 0.000 2.729 15 I HA 0.086 4.239 4.170 -0.028 0.000 0.256 15 I C 0.522 176.633 176.117 -0.011 0.000 1.115 15 I CA 0.310 61.607 61.300 -0.005 0.000 1.446 15 I CB 0.207 38.214 38.000 0.012 0.000 1.176 15 I HN 0.583 nan 8.210 nan 0.000 0.446 16 K N 1.189 121.572 120.400 -0.029 0.000 2.579 16 K HA 0.489 4.792 4.320 -0.028 0.000 0.257 16 K C -1.353 175.227 176.600 -0.033 0.000 0.950 16 K CA -0.520 55.757 56.287 -0.018 0.000 0.862 16 K CB 1.756 34.253 32.500 -0.004 0.000 1.317 16 K HN 0.020 nan 8.250 nan 0.000 0.436 17 A N 4.247 127.069 122.820 0.003 0.000 2.425 17 A HA 0.377 4.680 4.320 -0.028 0.000 0.242 17 A C 0.542 178.148 177.584 0.037 0.000 1.077 17 A CA -0.055 52.009 52.037 0.045 0.000 0.781 17 A CB 0.090 19.169 19.000 0.133 0.000 1.020 17 A HN 0.783 nan 8.150 nan 0.000 0.494 18 I N -0.721 119.880 120.570 0.051 0.000 3.623 18 I HA 0.202 4.355 4.170 -0.028 0.000 0.253 18 I C 0.162 176.309 176.117 0.050 0.000 1.144 18 I CA 0.533 61.854 61.300 0.035 0.000 1.461 18 I CB 0.344 38.354 38.000 0.017 0.000 1.575 18 I HN 0.889 nan 8.210 nan 0.000 0.445 19 D N -0.979 119.465 120.400 0.074 0.000 3.145 19 D HA 0.116 4.739 4.640 -0.028 0.000 0.345 19 D C 0.853 177.213 176.300 0.100 0.000 1.391 19 D CA 0.209 54.252 54.000 0.071 0.000 0.930 19 D CB 0.052 40.873 40.800 0.036 0.000 1.451 19 D HN 0.006 nan 8.370 nan 0.000 0.555 20 G N -0.252 108.591 108.800 0.072 0.000 2.459 20 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.217 20 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.217 20 G C 0.846 175.793 174.900 0.078 0.000 1.183 20 G CA 1.863 47.007 45.100 0.073 0.000 0.776 20 G HN 0.735 nan 8.290 nan 0.000 0.552 21 D N -0.555 119.876 120.400 0.052 0.000 2.349 21 D HA 0.108 4.731 4.640 -0.028 0.000 0.214 21 D C 1.062 177.396 176.300 0.058 0.000 1.063 21 D CA 0.699 54.727 54.000 0.046 0.000 0.847 21 D CB -0.190 40.617 40.800 0.012 0.000 0.933 21 D HN 0.404 nan 8.370 nan 0.000 0.513 22 T N -3.281 111.315 114.554 0.071 0.000 2.883 22 T HA 0.688 5.021 4.350 -0.028 0.000 0.296 22 T C -0.850 173.887 174.700 0.062 0.000 1.117 22 T CA -0.912 61.224 62.100 0.060 0.000 1.006 22 T CB 2.224 71.104 68.868 0.020 0.000 1.191 22 T HN 0.038 nan 8.240 nan 0.000 0.508 23 V N 0.254 120.176 119.914 0.013 0.000 3.147 23 V HA 0.778 4.881 4.120 -0.028 0.000 0.299 23 V C -1.900 174.169 176.094 -0.042 0.000 1.302 23 V CA -0.968 61.265 62.300 -0.111 0.000 1.015 23 V CB 2.481 33.998 31.823 -0.510 0.000 1.086 23 V HN 1.210 nan 8.190 nan 0.000 0.437 24 K N 4.127 124.489 120.400 -0.063 0.000 2.240 24 K HA 0.775 5.078 4.320 -0.028 0.000 0.271 24 K C -1.477 175.125 176.600 0.004 0.000 1.018 24 K CA -0.231 56.063 56.287 0.012 0.000 0.874 24 K CB 1.156 33.657 32.500 0.003 0.000 1.098 24 K HN 0.534 nan 8.250 nan 0.000 0.458 25 L N 3.325 124.619 121.223 0.118 0.000 2.333 25 L HA 0.579 4.902 4.340 -0.028 0.000 0.263 25 L C -0.887 176.093 176.870 0.184 0.000 1.014 25 L CA -0.893 54.005 54.840 0.096 0.000 0.820 25 L CB 1.660 43.731 42.059 0.021 0.000 1.352 25 L HN 0.707 nan 8.230 nan 0.000 0.421 26 M N 2.854 122.536 119.600 0.136 0.000 2.063 26 M HA 0.321 4.784 4.480 -0.028 0.000 0.348 26 M C -1.771 174.666 176.300 0.228 0.000 1.180 26 M CA -0.138 55.251 55.300 0.149 0.000 1.059 26 M CB 0.256 32.905 32.600 0.081 0.000 1.544 26 M HN 0.362 nan 8.290 nan 0.000 0.447 27 Y N 5.098 125.492 120.300 0.157 0.000 2.328 27 Y HA 0.423 4.956 4.550 -0.028 0.000 0.336 27 Y C -0.166 175.823 175.900 0.147 0.000 0.960 27 Y CA -0.818 57.394 58.100 0.188 0.000 1.134 27 Y CB 0.890 39.581 38.460 0.386 0.000 1.166 27 Y HN 0.812 nan 8.280 nan 0.000 0.464 28 K N 4.996 125.183 120.400 -0.355 0.000 3.148 28 K HA -0.231 4.072 4.320 -0.028 0.000 0.267 28 K C 0.874 177.396 176.600 -0.129 0.000 0.996 28 K CA 0.937 57.026 56.287 -0.329 0.000 0.737 28 K CB -1.692 30.480 32.500 -0.546 0.000 1.308 28 K HN 1.373 nan 8.250 nan 0.000 0.470 29 G N -0.749 108.022 108.800 -0.048 0.000 2.184 29 G HA2 -0.310 3.633 3.960 -0.028 0.000 0.264 29 G HA3 -0.310 3.633 3.960 -0.028 0.000 0.264 29 G C -0.174 174.735 174.900 0.016 0.000 0.975 29 G CA 0.609 45.703 45.100 -0.011 0.000 0.642 29 G HN 0.320 nan 8.290 nan 0.000 0.536 30 Q N 0.290 120.114 119.800 0.040 0.000 2.356 30 Q HA 0.445 4.768 4.340 -0.028 0.000 0.270 30 Q C -2.615 173.450 176.000 0.108 0.000 1.058 30 Q CA -1.882 53.959 55.803 0.063 0.000 0.802 30 Q CB 2.937 31.708 28.738 0.056 0.000 1.303 30 Q HN 0.275 nan 8.270 nan 0.000 0.444 31 P HA 0.143 nan 4.420 nan 0.000 0.268 31 P C -0.692 176.664 177.300 0.093 0.000 1.205 31 P CA 0.030 63.183 63.100 0.089 0.000 0.771 31 P CB 0.786 32.517 31.700 0.052 0.000 0.858 32 M N 2.201 121.870 119.600 0.115 0.000 2.414 32 M HA 0.303 4.766 4.480 -0.028 0.000 0.287 32 M C -1.117 175.190 176.300 0.011 0.000 1.181 32 M CA -0.403 54.913 55.300 0.027 0.000 0.933 32 M CB 2.538 35.151 32.600 0.022 0.000 1.732 32 M HN 0.334 nan 8.290 nan 0.000 0.486 33 T N 1.958 116.455 114.554 -0.094 0.000 2.829 33 T HA 0.682 5.015 4.350 -0.028 0.000 0.282 33 T C -1.230 173.363 174.700 -0.178 0.000 0.990 33 T CA -0.215 61.864 62.100 -0.036 0.000 1.028 33 T CB 0.437 69.292 68.868 -0.022 0.000 0.951 33 T HN 0.425 nan 8.240 nan 0.000 0.460 34 F N 2.280 122.188 119.950 -0.069 0.000 2.480 34 F HA 0.667 5.177 4.527 -0.029 0.000 0.329 34 F C 0.423 176.179 175.800 -0.075 0.000 1.091 34 F CA -1.167 56.781 58.000 -0.087 0.000 0.972 34 F CB 1.976 40.886 39.000 -0.151 0.000 1.150 34 F HN 0.511 nan 8.300 nan 0.000 0.467 35 R N 3.133 123.687 120.500 0.091 0.000 2.343 35 R HA 0.511 4.834 4.340 -0.028 0.000 0.320 35 R C -1.516 174.796 176.300 0.021 0.000 0.956 35 R CA -0.440 55.679 56.100 0.031 0.000 0.836 35 R CB 0.417 30.703 30.300 -0.024 0.000 1.151 35 R HN 0.718 nan 8.270 nan 0.000 0.450 36 L N 5.770 127.004 121.223 0.018 0.000 2.513 36 L HA 0.113 4.436 4.340 -0.028 0.000 0.272 36 L C 0.365 177.198 176.870 -0.062 0.000 1.187 36 L CA 0.004 54.832 54.840 -0.019 0.000 0.895 36 L CB 0.143 42.213 42.059 0.019 0.000 1.147 36 L HN 0.515 nan 8.230 nan 0.000 0.483 37 L N 5.200 126.327 121.223 -0.160 0.000 2.483 37 L HA -0.002 4.321 4.340 -0.028 0.000 0.276 37 L C 1.110 177.957 176.870 -0.038 0.000 1.213 37 L CA -0.105 54.624 54.840 -0.186 0.000 0.843 37 L CB 0.383 42.107 42.059 -0.558 0.000 1.107 37 L HN 0.640 nan 8.230 nan 0.000 0.487 38 L N 1.656 122.899 121.223 0.033 0.000 4.137 38 L HA -0.216 4.107 4.340 -0.028 0.000 0.421 38 L C -0.284 176.627 176.870 0.069 0.000 1.162 38 L CA 0.313 55.210 54.840 0.094 0.000 0.978 38 L CB -1.686 40.478 42.059 0.175 0.000 1.957 38 L HN 0.530 nan 8.230 nan 0.000 0.978 39 V N -4.702 115.235 119.914 0.037 0.000 2.789 39 V HA 0.815 4.918 4.120 -0.028 0.000 0.311 39 V C -0.527 175.571 176.094 0.006 0.000 1.073 39 V CA -0.730 61.583 62.300 0.020 0.000 0.921 39 V CB 2.595 34.426 31.823 0.014 0.000 1.009 39 V HN 0.046 nan 8.190 nan 0.000 0.426 40 D N 3.096 123.492 120.400 -0.008 0.000 2.462 40 D HA 0.553 5.176 4.640 -0.028 0.000 0.245 40 D C 0.163 176.439 176.300 -0.039 0.000 1.122 40 D CA 0.066 54.057 54.000 -0.016 0.000 0.864 40 D CB 2.011 42.801 40.800 -0.016 0.000 1.098 40 D HN 1.006 nan 8.370 nan 0.000 0.541 41 T N -0.564 113.970 114.554 -0.033 0.000 2.927 41 T HA 0.687 5.020 4.350 -0.028 0.000 0.281 41 T C -2.524 172.153 174.700 -0.038 0.000 0.998 41 T CA -2.150 59.923 62.100 -0.045 0.000 1.019 41 T CB 1.534 70.386 68.868 -0.025 0.000 1.061 41 T HN -0.085 nan 8.240 nan 0.000 0.518 42 P HA 0.393 nan 4.420 nan 0.000 0.271 42 P C -0.472 176.818 177.300 -0.018 0.000 1.216 42 P CA -0.280 62.804 63.100 -0.025 0.000 0.771 42 P CB 0.426 32.125 31.700 -0.003 0.000 0.864 43 E N 0.893 121.080 120.200 -0.022 0.000 2.343 43 E HA 0.243 4.576 4.350 -0.028 0.000 0.269 43 E C 0.801 177.388 176.600 -0.021 0.000 1.047 43 E CA 0.105 56.492 56.400 -0.021 0.000 0.874 43 E CB 0.470 30.155 29.700 -0.025 0.000 1.033 43 E HN 0.450 nan 8.360 nan 0.000 0.409 44 T N 0.110 114.654 114.554 -0.018 0.000 3.043 44 T HA 0.294 4.627 4.350 -0.028 0.000 0.272 44 T C 0.516 175.205 174.700 -0.019 0.000 0.990 44 T CA -0.324 61.766 62.100 -0.018 0.000 0.897 44 T CB 0.194 69.057 68.868 -0.009 0.000 1.111 44 T HN 0.222 nan 8.240 nan 0.000 0.529 52 E N 1.571 121.744 120.200 -0.045 0.000 2.391 52 E HA 0.303 4.636 4.350 -0.028 0.000 0.255 52 E C 0.080 176.628 176.600 -0.086 0.000 1.187 52 E CA -0.741 55.625 56.400 -0.056 0.000 0.941 52 E CB 0.943 30.618 29.700 -0.041 0.000 1.010 52 E HN 0.400 nan 8.360 nan 0.000 0.458 53 K N 1.252 121.579 120.400 -0.121 0.000 2.412 53 K HA -0.072 4.231 4.320 -0.028 0.000 0.284 53 K C -1.150 175.343 176.600 -0.179 0.000 1.046 53 K CA 0.427 56.559 56.287 -0.259 0.000 0.999 53 K CB -0.323 32.005 32.500 -0.287 0.000 0.941 53 K HN 0.534 nan 8.250 nan 0.000 0.474 54 Y N 0.779 121.035 120.300 -0.074 0.000 4.569 54 Y HA -0.247 4.297 4.550 -0.009 0.000 0.237 54 Y C 1.292 177.147 175.900 -0.075 0.000 1.090 54 Y CA 0.996 59.046 58.100 -0.083 0.000 2.052 54 Y CB -1.959 36.426 38.460 -0.125 0.000 1.621 54 Y HN 0.787 nan 8.280 nan 0.000 0.682 55 G N 0.256 109.070 108.800 0.023 0.000 2.425 55 G HA2 -0.123 3.820 3.960 -0.028 0.000 0.213 55 G HA3 -0.123 3.820 3.960 -0.028 0.000 0.213 55 G C -0.180 174.733 174.900 0.022 0.000 1.201 55 G CA 1.274 46.381 45.100 0.011 0.000 0.799 55 G HN 0.400 nan 8.290 nan 0.000 0.534 56 P HA -0.002 nan 4.420 nan 0.000 0.221 56 P C 1.091 178.421 177.300 0.050 0.000 1.150 56 P CA 1.100 64.215 63.100 0.024 0.000 0.800 56 P CB 0.246 31.950 31.700 0.007 0.000 0.787 57 E N 0.873 121.113 120.200 0.067 0.000 2.031 57 E HA -0.120 4.213 4.350 -0.028 0.000 0.193 57 E C 2.376 179.033 176.600 0.095 0.000 0.994 57 E CA 1.753 58.210 56.400 0.095 0.000 0.800 57 E CB -1.395 28.390 29.700 0.143 0.000 0.752 57 E HN 0.143 nan 8.360 nan 0.000 0.447 58 A N 0.314 123.169 122.820 0.058 0.000 1.917 58 A HA -0.238 4.065 4.320 -0.028 0.000 0.219 58 A C 2.369 180.018 177.584 0.108 0.000 1.182 58 A CA 2.141 54.201 52.037 0.038 0.000 0.633 58 A CB -0.740 18.256 19.000 -0.007 0.000 0.819 58 A HN 0.216 nan 8.150 nan 0.000 0.448 59 S N -0.342 115.409 115.700 0.085 0.000 2.368 59 S HA 0.023 4.476 4.470 -0.028 0.000 0.224 59 S C 2.329 176.987 174.600 0.096 0.000 1.029 59 S CA 1.075 59.327 58.200 0.087 0.000 0.988 59 S CB -0.469 62.766 63.200 0.059 0.000 0.838 59 S HN 0.811 nan 8.310 nan 0.000 0.462 60 A N 1.104 123.981 122.820 0.094 0.000 1.902 60 A HA -0.088 4.215 4.320 -0.028 0.000 0.217 60 A C 1.878 179.513 177.584 0.084 0.000 1.181 60 A CA 1.447 53.531 52.037 0.078 0.000 0.623 60 A CB -0.923 18.122 19.000 0.076 0.000 0.818 60 A HN 0.480 nan 8.150 nan 0.000 0.443 61 F N 1.843 121.773 119.950 -0.033 0.000 2.046 61 F HA -0.255 4.256 4.527 -0.027 0.000 0.297 61 F C 2.865 178.593 175.800 -0.120 0.000 1.123 61 F CA 2.885 60.846 58.000 -0.065 0.000 1.199 61 F CB -0.668 38.293 39.000 -0.064 0.000 0.972 61 F HN 0.350 nan 8.300 nan 0.000 0.474 62 T N -1.746 112.848 114.554 0.067 0.000 2.867 62 T HA -0.218 4.115 4.350 -0.028 0.000 0.268 62 T C 2.057 176.608 174.700 -0.248 0.000 1.057 62 T CA 1.471 63.431 62.100 -0.233 0.000 1.136 62 T CB -0.620 68.200 68.868 -0.080 0.000 0.874 62 T HN 0.392 nan 8.240 nan 0.000 0.466 63 K N 1.361 121.753 120.400 -0.014 0.000 2.032 63 K HA -0.146 4.157 4.320 -0.028 0.000 0.209 63 K C 2.408 178.995 176.600 -0.022 0.000 1.048 63 K CA 1.408 57.732 56.287 0.061 0.000 0.927 63 K CB -0.128 32.405 32.500 0.056 0.000 0.712 63 K HN 0.361 nan 8.250 nan 0.000 0.441 64 K N 0.179 120.513 120.400 -0.110 0.000 2.097 64 K HA -0.152 4.151 4.320 -0.028 0.000 0.206 64 K C 2.242 178.721 176.600 -0.201 0.000 1.049 64 K CA 1.622 57.825 56.287 -0.139 0.000 0.933 64 K CB -0.156 32.240 32.500 -0.173 0.000 0.717 64 K HN 0.242 nan 8.250 nan 0.000 0.442 65 M N -0.043 119.339 119.600 -0.363 0.000 2.086 65 M HA -0.197 4.266 4.480 -0.028 0.000 0.261 65 M C 1.714 177.870 176.300 -0.240 0.000 1.067 65 M CA 1.771 56.825 55.300 -0.410 0.000 1.116 65 M CB -0.095 32.116 32.600 -0.649 0.000 1.348 65 M HN 0.144 nan 8.290 nan 0.000 0.407 66 Y N -0.226 120.015 120.300 -0.098 0.000 2.184 66 Y HA -0.189 4.345 4.550 -0.028 0.000 0.290 66 Y C 2.325 178.195 175.900 -0.050 0.000 1.129 66 Y CA 1.192 59.254 58.100 -0.063 0.000 1.144 66 Y CB -0.286 38.146 38.460 -0.047 0.000 0.995 66 Y HN 0.262 nan 8.280 nan 0.000 0.513 67 E N 0.261 120.535 120.200 0.123 0.000 2.153 67 E HA -0.192 4.141 4.350 -0.028 0.000 0.194 67 E C 1.420 178.032 176.600 0.020 0.000 0.988 67 E CA 1.222 57.657 56.400 0.057 0.000 0.811 67 E CB -0.303 29.420 29.700 0.039 0.000 0.746 67 E HN 0.617 nan 8.360 nan 0.000 0.466 68 N N 0.268 118.963 118.700 -0.008 0.000 2.446 68 N HA 0.053 4.776 4.740 -0.028 0.000 0.179 68 N C 0.204 175.705 175.510 -0.016 0.000 1.054 68 N CA -0.296 52.740 53.050 -0.024 0.000 0.905 68 N CB 0.299 38.752 38.487 -0.056 0.000 0.973 68 N HN -0.008 nan 8.380 nan 0.000 0.448 69 A N 1.209 124.027 122.820 -0.003 0.000 2.407 69 A HA 0.108 4.411 4.320 -0.028 0.000 0.248 69 A C 0.937 178.530 177.584 0.015 0.000 1.082 69 A CA -0.076 51.965 52.037 0.007 0.000 0.785 69 A CB 0.599 19.616 19.000 0.028 0.000 1.020 69 A HN 0.153 nan 8.150 nan 0.000 0.489 70 K N 0.582 120.988 120.400 0.011 0.000 2.137 70 K HA 0.026 4.329 4.320 -0.028 0.000 0.202 70 K C -0.027 176.583 176.600 0.018 0.000 1.052 70 K CA 1.000 57.294 56.287 0.012 0.000 0.961 70 K CB 0.055 32.559 32.500 0.007 0.000 0.741 70 K HN 0.615 nan 8.250 nan 0.000 0.452 71 K N 1.115 121.529 120.400 0.023 0.000 2.378 71 K HA 0.406 4.709 4.320 -0.028 0.000 0.252 71 K C -0.915 175.711 176.600 0.043 0.000 0.931 71 K CA -0.532 55.771 56.287 0.028 0.000 0.794 71 K CB 2.310 34.823 32.500 0.022 0.000 1.181 71 K HN -0.124 nan 8.250 nan 0.000 0.425 72 I N 2.314 122.908 120.570 0.041 0.000 2.509 72 I HA 0.376 4.529 4.170 -0.028 0.000 0.293 72 I C -0.393 175.743 176.117 0.031 0.000 1.020 72 I CA -0.606 60.723 61.300 0.049 0.000 1.088 72 I CB 1.935 39.948 38.000 0.021 0.000 1.267 72 I HN 0.665 nan 8.210 nan 0.000 0.430 73 E N 3.876 124.107 120.200 0.051 0.000 2.314 73 E HA 0.556 4.889 4.350 -0.028 0.000 0.272 73 E C -1.145 175.454 176.600 -0.002 0.000 0.884 73 E CA -0.787 55.631 56.400 0.030 0.000 0.753 73 E CB 3.429 33.147 29.700 0.030 0.000 1.213 73 E HN 0.445 nan 8.360 nan 0.000 0.432 74 V N -0.559 119.280 119.914 -0.124 0.000 2.513 74 V HA 0.596 4.699 4.120 -0.028 0.000 0.299 74 V C -0.490 175.475 176.094 -0.215 0.000 1.035 74 V CA -0.585 61.516 62.300 -0.331 0.000 0.889 74 V CB 1.650 32.998 31.823 -0.792 0.000 0.988 74 V HN 0.799 nan 8.190 nan 0.000 0.440 75 E N 4.088 124.208 120.200 -0.134 0.000 2.235 75 E HA 0.454 4.787 4.350 -0.028 0.000 0.252 75 E C -1.400 175.191 176.600 -0.015 0.000 0.886 75 E CA -0.681 55.735 56.400 0.027 0.000 0.767 75 E CB 1.081 30.992 29.700 0.352 0.000 1.205 75 E HN 0.709 nan 8.360 nan 0.000 0.421 76 F N 2.355 122.352 119.950 0.079 0.000 2.459 76 F HA 0.103 4.614 4.527 -0.028 0.000 0.346 76 F C 1.368 177.269 175.800 0.168 0.000 1.128 76 F CA 0.186 58.241 58.000 0.092 0.000 1.268 76 F CB 0.582 39.621 39.000 0.065 0.000 1.161 76 F HN 0.502 nan 8.300 nan 0.000 0.583 77 D N 1.017 121.616 120.400 0.331 0.000 2.496 77 D HA 0.107 4.730 4.640 -0.028 0.000 0.283 77 D C 0.816 177.257 176.300 0.236 0.000 1.214 77 D CA -0.233 53.952 54.000 0.308 0.000 1.089 77 D CB 0.800 41.762 40.800 0.270 0.000 1.141 77 D HN 0.593 nan 8.370 nan 0.000 0.580 78 K N -0.741 119.762 120.400 0.172 0.000 2.404 78 K HA 0.283 4.586 4.320 -0.028 0.000 0.194 78 K C 0.973 177.629 176.600 0.093 0.000 1.023 78 K CA -0.365 55.996 56.287 0.123 0.000 1.094 78 K CB 0.447 33.001 32.500 0.090 0.000 0.841 78 K HN 0.195 nan 8.250 nan 0.000 0.523 79 G N 1.080 109.941 108.800 0.100 0.000 2.630 79 G HA2 0.111 4.054 3.960 -0.028 0.000 0.223 79 G HA3 0.111 4.054 3.960 -0.028 0.000 0.223 79 G C -0.922 174.020 174.900 0.071 0.000 1.434 79 G CA -0.765 44.373 45.100 0.064 0.000 1.057 79 G HN 0.213 nan 8.290 nan 0.000 0.570 80 Q N -0.113 119.719 119.800 0.054 0.000 2.337 80 Q HA 0.146 4.469 4.340 -0.028 0.000 0.270 80 Q C 0.935 177.018 176.000 0.139 0.000 1.002 80 Q CA -0.226 55.620 55.803 0.072 0.000 0.888 80 Q CB 1.003 29.775 28.738 0.056 0.000 1.222 80 Q HN 0.296 nan 8.270 nan 0.000 0.400 81 R N 0.622 121.174 120.500 0.087 0.000 2.276 81 R HA 0.039 4.362 4.340 -0.028 0.000 0.196 81 R C 0.658 177.047 176.300 0.148 0.000 0.961 81 R CA 0.454 56.626 56.100 0.120 0.000 1.024 81 R CB 0.009 30.195 30.300 -0.189 0.000 0.940 81 R HN 0.739 nan 8.270 nan 0.000 0.480 82 T N -0.803 113.806 114.554 0.093 0.000 2.912 82 T HA 0.350 4.683 4.350 -0.028 0.000 0.299 82 T C -0.555 174.191 174.700 0.076 0.000 1.052 82 T CA -1.168 60.966 62.100 0.055 0.000 0.996 82 T CB 2.671 71.540 68.868 0.001 0.000 1.070 82 T HN 0.007 nan 8.240 nan 0.000 0.465 83 D N 1.543 121.962 120.400 0.033 0.000 2.447 83 D HA 0.195 4.818 4.640 -0.028 0.000 0.265 83 D C 1.441 177.728 176.300 -0.022 0.000 1.250 83 D CA -0.902 53.106 54.000 0.014 0.000 1.046 83 D CB 0.737 41.488 40.800 -0.081 0.000 1.095 83 D HN 0.762 nan 8.370 nan 0.000 0.555 84 K N -0.880 119.455 120.400 -0.110 0.000 2.280 84 K HA -0.192 4.111 4.320 -0.028 0.000 0.202 84 K C 1.012 177.393 176.600 -0.365 0.000 1.047 84 K CA 1.133 57.260 56.287 -0.267 0.000 0.942 84 K CB -0.597 31.657 32.500 -0.411 0.000 0.739 84 K HN 0.450 nan 8.250 nan 0.000 0.457 85 Y N 0.884 121.167 120.300 -0.029 0.000 2.470 85 Y HA 0.228 4.761 4.550 -0.027 0.000 0.284 85 Y C 1.343 177.217 175.900 -0.043 0.000 1.188 85 Y CA 0.167 58.246 58.100 -0.034 0.000 1.269 85 Y CB 0.558 38.993 38.460 -0.041 0.000 1.094 85 Y HN 0.372 nan 8.280 nan 0.000 0.518 86 G N 0.868 109.690 108.800 0.036 0.000 2.148 86 G HA2 -0.311 3.632 3.960 -0.028 0.000 0.254 86 G HA3 -0.311 3.632 3.960 -0.028 0.000 0.254 86 G C 0.224 175.101 174.900 -0.038 0.000 0.981 86 G CA -0.325 44.775 45.100 -0.001 0.000 0.670 86 G HN 0.370 nan 8.290 nan 0.000 0.528 87 R N 0.349 120.833 120.500 -0.026 0.000 2.357 87 R HA 0.515 4.838 4.340 -0.028 0.000 0.296 87 R C 1.014 177.220 176.300 -0.157 0.000 1.052 87 R CA -0.014 56.020 56.100 -0.110 0.000 0.988 87 R CB 0.986 31.254 30.300 -0.053 0.000 1.025 87 R HN 0.268 nan 8.270 nan 0.000 0.469 88 G N 2.760 111.324 108.800 -0.394 0.000 2.398 88 G HA2 0.245 4.188 3.960 -0.028 0.000 0.246 88 G HA3 0.245 4.188 3.960 -0.028 0.000 0.246 88 G C -0.254 174.634 174.900 -0.020 0.000 1.289 88 G CA -0.570 44.350 45.100 -0.299 0.000 0.869 88 G HN 0.379 nan 8.290 nan 0.000 0.543 89 L N 2.095 123.412 121.223 0.156 0.000 2.277 89 L HA 0.645 4.968 4.340 -0.028 0.000 0.284 89 L C 0.463 177.338 176.870 0.009 0.000 1.028 89 L CA -0.338 54.550 54.840 0.081 0.000 0.835 89 L CB 0.981 43.098 42.059 0.097 0.000 1.215 89 L HN 0.699 nan 8.230 nan 0.000 0.425 90 A N 2.592 125.332 122.820 -0.133 0.000 2.588 90 A HA 0.759 5.062 4.320 -0.028 0.000 0.290 90 A C -1.927 175.432 177.584 -0.375 0.000 1.136 90 A CA -0.514 51.318 52.037 -0.342 0.000 0.681 90 A CB 1.072 19.747 19.000 -0.542 0.000 1.282 90 A HN 0.395 nan 8.150 nan 0.000 0.421 91 Y N 0.027 120.282 120.300 -0.075 0.000 2.320 91 Y HA 0.640 5.173 4.550 -0.029 0.000 0.334 91 Y C 0.224 175.998 175.900 -0.209 0.000 1.055 91 Y CA -0.227 57.807 58.100 -0.109 0.000 1.143 91 Y CB 1.170 39.645 38.460 0.025 0.000 1.193 91 Y HN 0.418 nan 8.280 nan 0.000 0.477 92 I N 3.874 124.338 120.570 -0.177 0.000 2.474 92 I HA 0.353 4.506 4.170 -0.028 0.000 0.294 92 I C -1.153 174.800 176.117 -0.273 0.000 1.005 92 I CA -1.045 60.166 61.300 -0.149 0.000 1.113 92 I CB 1.620 39.574 38.000 -0.078 0.000 1.289 92 I HN 0.504 nan 8.210 nan 0.000 0.436 93 Y N 3.613 123.909 120.300 -0.007 0.000 2.429 93 Y HA 0.684 5.217 4.550 -0.027 0.000 0.342 93 Y C 0.184 176.088 175.900 0.006 0.000 1.004 93 Y CA -0.936 57.161 58.100 -0.006 0.000 1.075 93 Y CB 2.049 40.497 38.460 -0.020 0.000 1.214 93 Y HN 0.550 nan 8.280 nan 0.000 0.455 94 A N 2.218 125.110 122.820 0.119 0.000 2.310 94 A HA 0.530 4.833 4.320 -0.028 0.000 0.304 94 A C -0.670 176.946 177.584 0.053 0.000 1.231 94 A CA -0.728 51.348 52.037 0.066 0.000 0.799 94 A CB 0.104 19.094 19.000 -0.017 0.000 1.162 94 A HN 0.901 nan 8.150 nan 0.000 0.486 95 D N 2.015 122.447 120.400 0.053 0.000 2.689 95 D HA -0.204 4.419 4.640 -0.028 0.000 0.237 95 D C 1.239 177.565 176.300 0.043 0.000 1.148 95 D CA 2.635 56.655 54.000 0.033 0.000 0.656 95 D CB -1.226 39.580 40.800 0.010 0.000 1.050 95 D HN 1.916 nan 8.370 nan 0.000 0.426 96 G N -1.174 107.670 108.800 0.074 0.000 2.205 96 G HA2 -0.394 3.549 3.960 -0.028 0.000 0.261 96 G HA3 -0.394 3.549 3.960 -0.028 0.000 0.261 96 G C 0.347 175.357 174.900 0.184 0.000 0.980 96 G CA 0.811 45.956 45.100 0.076 0.000 0.632 96 G HN 0.426 nan 8.290 nan 0.000 0.533 97 K N 0.527 121.019 120.400 0.153 0.000 2.211 97 K HA 0.619 4.922 4.320 -0.028 0.000 0.275 97 K C 0.485 177.113 176.600 0.047 0.000 1.024 97 K CA -0.457 55.892 56.287 0.104 0.000 0.887 97 K CB 1.296 33.807 32.500 0.019 0.000 1.084 97 K HN 0.263 nan 8.250 nan 0.000 0.463 98 M N 4.957 124.510 119.600 -0.077 0.000 2.251 98 M HA -0.019 4.444 4.480 -0.028 0.000 0.346 98 M C 0.434 176.584 176.300 -0.250 0.000 1.499 98 M CA 0.042 55.047 55.300 -0.492 0.000 1.128 98 M CB 0.562 32.797 32.600 -0.608 0.000 1.809 98 M HN 0.482 nan 8.290 nan 0.000 0.464 99 V N 5.030 124.805 119.914 -0.231 0.000 2.407 99 V HA -0.308 3.795 4.120 -0.028 0.000 0.248 99 V C 1.640 177.706 176.094 -0.047 0.000 1.055 99 V CA 2.174 64.403 62.300 -0.119 0.000 1.049 99 V CB -1.072 30.653 31.823 -0.162 0.000 0.662 99 V HN 0.823 nan 8.190 nan 0.000 0.455 100 N N 0.464 119.120 118.700 -0.072 0.000 2.069 100 N HA -0.219 4.504 4.740 -0.028 0.000 0.191 100 N C 1.876 177.379 175.510 -0.012 0.000 1.031 100 N CA 1.797 54.843 53.050 -0.008 0.000 0.852 100 N CB -0.366 38.160 38.487 0.064 0.000 1.018 100 N HN 0.635 nan 8.380 nan 0.000 0.423 101 E N 0.287 120.457 120.200 -0.049 0.000 2.047 101 E HA -0.100 4.233 4.350 -0.028 0.000 0.191 101 E C 1.895 178.484 176.600 -0.019 0.000 0.987 101 E CA 0.975 57.350 56.400 -0.041 0.000 0.799 101 E CB -0.115 29.538 29.700 -0.078 0.000 0.752 101 E HN 0.370 nan 8.360 nan 0.000 0.449 102 A N 1.230 124.058 122.820 0.013 0.000 1.917 102 A HA -0.206 4.097 4.320 -0.028 0.000 0.219 102 A C 2.209 179.783 177.584 -0.017 0.000 1.182 102 A CA 1.297 53.394 52.037 0.099 0.000 0.633 102 A CB -0.745 18.406 19.000 0.251 0.000 0.819 102 A HN 0.316 nan 8.150 nan 0.000 0.448 103 L N -0.729 120.459 121.223 -0.058 0.000 1.994 103 L HA -0.178 4.145 4.340 -0.028 0.000 0.208 103 L C 2.613 179.350 176.870 -0.222 0.000 1.071 103 L CA 1.399 56.066 54.840 -0.287 0.000 0.745 103 L CB -0.584 41.395 42.059 -0.133 0.000 0.892 103 L HN 0.278 nan 8.230 nan 0.000 0.431 104 V N -0.167 119.692 119.914 -0.092 0.000 2.287 104 V HA -0.312 3.791 4.120 -0.028 0.000 0.248 104 V C 2.626 178.705 176.094 -0.024 0.000 1.053 104 V CA 2.033 64.314 62.300 -0.031 0.000 1.027 104 V CB -0.654 31.174 31.823 0.010 0.000 0.646 104 V HN 0.423 nan 8.190 nan 0.000 0.447 105 R N 0.456 120.930 120.500 -0.044 0.000 2.127 105 R HA -0.183 4.140 4.340 -0.028 0.000 0.238 105 R C 2.098 178.362 176.300 -0.060 0.000 1.134 105 R CA 1.580 57.659 56.100 -0.035 0.000 0.975 105 R CB -0.505 29.782 30.300 -0.022 0.000 0.865 105 R HN 0.506 nan 8.270 nan 0.000 0.447 106 Q N -0.700 119.008 119.800 -0.153 0.000 2.444 106 Q HA 0.171 4.494 4.340 -0.028 0.000 0.206 106 Q C 0.464 176.347 176.000 -0.196 0.000 0.948 106 Q CA 0.819 56.493 55.803 -0.215 0.000 0.946 106 Q CB 0.209 28.655 28.738 -0.488 0.000 1.027 106 Q HN 0.507 nan 8.270 nan 0.000 0.513 107 G N 0.254 108.994 108.800 -0.099 0.000 2.198 107 G HA2 -0.260 3.683 3.960 -0.028 0.000 0.260 107 G HA3 -0.260 3.683 3.960 -0.028 0.000 0.260 107 G C 0.262 174.978 174.900 -0.307 0.000 1.025 107 G CA 0.628 45.699 45.100 -0.049 0.000 0.769 107 G HN 0.426 nan 8.290 nan 0.000 0.507 108 L N -0.583 120.449 121.223 -0.319 0.000 2.700 108 L HA 0.649 4.972 4.340 -0.028 0.000 0.234 108 L C 1.028 177.757 176.870 -0.236 0.000 1.156 108 L CA 0.548 55.190 54.840 -0.329 0.000 0.946 108 L CB 0.060 41.877 42.059 -0.403 0.000 1.216 108 L HN 0.680 nan 8.230 nan 0.000 0.493 109 A N -0.255 122.444 122.820 -0.202 0.000 2.590 109 A HA 0.586 4.889 4.320 -0.028 0.000 0.294 109 A C -1.266 176.272 177.584 -0.076 0.000 1.046 109 A CA -0.766 51.192 52.037 -0.132 0.000 0.684 109 A CB 1.352 20.299 19.000 -0.088 0.000 1.279 109 A HN 0.012 nan 8.150 nan 0.000 0.415 110 K N 0.399 120.765 120.400 -0.058 0.000 2.185 110 K HA 0.665 4.968 4.320 -0.028 0.000 0.240 110 K C -0.632 175.982 176.600 0.023 0.000 0.983 110 K CA -0.842 55.461 56.287 0.028 0.000 0.873 110 K CB 2.090 34.585 32.500 -0.009 0.000 1.118 110 K HN 0.411 nan 8.250 nan 0.000 0.441 111 V N 2.073 122.013 119.914 0.043 0.000 2.555 111 V HA 0.172 4.275 4.120 -0.028 0.000 0.286 111 V C 0.298 176.371 176.094 -0.035 0.000 1.044 111 V CA -0.264 62.049 62.300 0.022 0.000 1.026 111 V CB 0.915 32.757 31.823 0.031 0.000 0.981 111 V HN 0.883 nan 8.190 nan 0.000 0.480 112 A N 4.745 127.559 122.820 -0.010 0.000 2.264 112 A HA 0.724 5.027 4.320 -0.028 0.000 0.304 112 A C -0.615 176.980 177.584 0.019 0.000 1.100 112 A CA -0.498 51.525 52.037 -0.023 0.000 0.839 112 A CB 0.260 19.301 19.000 0.069 0.000 1.121 112 A HN 0.690 nan 8.150 nan 0.000 0.496 113 Y N -0.048 120.300 120.300 0.080 0.000 2.457 113 Y HA 0.280 4.814 4.550 -0.028 0.000 0.341 113 Y C 0.977 176.944 175.900 0.113 0.000 1.240 113 Y CA -0.232 57.921 58.100 0.088 0.000 1.437 113 Y CB -0.008 38.502 38.460 0.084 0.000 1.328 113 Y HN 0.313 nan 8.280 nan 0.000 0.588 114 V N 2.506 122.582 119.914 0.270 0.000 2.763 114 V HA -0.152 3.951 4.120 -0.028 0.000 0.306 114 V C -0.561 175.673 176.094 0.232 0.000 1.059 114 V CA 0.028 62.453 62.300 0.208 0.000 1.138 114 V CB -0.251 31.658 31.823 0.143 0.000 0.940 114 V HN 0.649 nan 8.190 nan 0.000 0.489 115 Y N 5.189 125.541 120.300 0.087 0.000 2.326 115 Y HA 0.408 4.941 4.550 -0.028 0.000 0.331 115 Y C 0.543 176.471 175.900 0.047 0.000 0.962 115 Y CA -1.526 56.610 58.100 0.061 0.000 1.167 115 Y CB 0.862 39.356 38.460 0.057 0.000 1.148 115 Y HN 0.658 nan 8.280 nan 0.000 0.463 116 K N 4.657 124.746 120.400 -0.519 0.000 3.213 116 K HA -0.232 4.071 4.320 -0.028 0.000 0.266 116 K C 0.946 177.465 176.600 -0.136 0.000 0.911 116 K CA 1.167 57.218 56.287 -0.394 0.000 0.684 116 K CB -1.919 30.225 32.500 -0.592 0.000 1.402 116 K HN 1.423 nan 8.250 nan 0.000 0.465 117 G N -0.325 108.445 108.800 -0.051 0.000 2.176 117 G HA2 -0.305 3.638 3.960 -0.028 0.000 0.253 117 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.253 117 G C -0.074 174.862 174.900 0.059 0.000 0.979 117 G CA 0.123 45.228 45.100 0.008 0.000 0.641 117 G HN 0.397 nan 8.290 nan 0.000 0.530 118 N N 1.420 120.174 118.700 0.091 0.000 2.807 118 N HA 0.283 5.006 4.740 -0.028 0.000 0.259 118 N C 0.698 176.308 175.510 0.167 0.000 1.149 118 N CA 0.603 53.736 53.050 0.138 0.000 1.042 118 N CB 0.545 39.116 38.487 0.141 0.000 1.367 118 N HN 0.738 nan 8.380 nan 0.000 0.516 119 N N -1.321 117.469 118.700 0.151 0.000 2.184 119 N HA 0.029 4.752 4.740 -0.028 0.000 0.234 119 N C 0.759 176.331 175.510 0.103 0.000 1.282 119 N CA -0.312 52.825 53.050 0.146 0.000 0.877 119 N CB 0.009 38.556 38.487 0.100 0.000 1.184 119 N HN -0.100 nan 8.380 nan 0.000 0.510 120 T N -0.083 114.510 114.554 0.065 0.000 2.665 120 T HA -0.170 4.163 4.350 -0.028 0.000 0.268 120 T C 0.573 175.116 174.700 -0.262 0.000 1.035 120 T CA 1.543 63.553 62.100 -0.150 0.000 1.151 120 T CB -0.348 68.329 68.868 -0.318 0.000 0.862 120 T HN 0.441 nan 8.240 nan 0.000 0.438 121 H N 0.331 119.393 119.070 -0.014 0.000 2.505 121 H HA 0.296 4.835 4.556 -0.028 0.000 0.289 121 H C 1.893 177.241 175.328 0.034 0.000 1.052 121 H CA -0.061 55.928 56.048 -0.099 0.000 1.156 121 H CB -0.054 29.466 29.762 -0.403 0.000 1.507 121 H HN 0.582 nan 8.280 nan 0.000 0.548 122 E N 0.934 121.231 120.200 0.162 0.000 2.085 122 E HA -0.204 4.129 4.350 -0.028 0.000 0.194 122 E C 1.414 178.068 176.600 0.090 0.000 0.994 122 E CA 1.103 57.583 56.400 0.134 0.000 0.801 122 E CB 0.441 30.208 29.700 0.112 0.000 0.743 122 E HN 0.216 nan 8.360 nan 0.000 0.453 123 Q N 0.336 120.178 119.800 0.071 0.000 2.079 123 Q HA -0.138 4.185 4.340 -0.028 0.000 0.200 123 Q C 2.371 178.396 176.000 0.041 0.000 0.974 123 Q CA 0.890 56.721 55.803 0.046 0.000 0.840 123 Q CB -0.561 28.199 28.738 0.037 0.000 0.898 123 Q HN 0.341 nan 8.270 nan 0.000 0.430 124 L N 0.569 121.825 121.223 0.055 0.000 2.013 124 L HA -0.183 4.140 4.340 -0.028 0.000 0.212 124 L C 2.100 178.981 176.870 0.019 0.000 1.073 124 L CA 1.639 56.497 54.840 0.030 0.000 0.753 124 L CB -0.607 41.467 42.059 0.024 0.000 0.890 124 L HN 0.158 nan 8.230 nan 0.000 0.432 125 L N -1.301 119.948 121.223 0.043 0.000 2.093 125 L HA -0.165 4.158 4.340 -0.028 0.000 0.208 125 L C 2.735 179.621 176.870 0.026 0.000 1.085 125 L CA 0.939 55.802 54.840 0.039 0.000 0.755 125 L CB -0.573 41.533 42.059 0.078 0.000 0.904 125 L HN 0.219 nan 8.230 nan 0.000 0.435 126 R N 0.863 121.379 120.500 0.027 0.000 2.091 126 R HA -0.150 4.173 4.340 -0.028 0.000 0.238 126 R C 2.260 178.548 176.300 -0.019 0.000 1.136 126 R CA 1.567 57.671 56.100 0.007 0.000 0.959 126 R CB -0.175 30.131 30.300 0.010 0.000 0.856 126 R HN 0.272 nan 8.270 nan 0.000 0.437 127 K N -0.780 119.611 120.400 -0.016 0.000 2.025 127 K HA -0.034 4.269 4.320 -0.028 0.000 0.207 127 K C 2.091 178.666 176.600 -0.041 0.000 1.049 127 K CA 1.363 57.631 56.287 -0.032 0.000 0.933 127 K CB -0.254 32.233 32.500 -0.021 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.438 128 A N 1.749 124.553 122.820 -0.027 0.000 1.917 128 A HA -0.284 4.019 4.320 -0.028 0.000 0.219 128 A C 2.128 179.691 177.584 -0.035 0.000 1.182 128 A CA 1.924 53.944 52.037 -0.027 0.000 0.633 128 A CB -0.545 18.446 19.000 -0.016 0.000 0.819 128 A HN 0.436 nan 8.150 nan 0.000 0.448 129 E N -0.331 119.855 120.200 -0.024 0.000 2.077 129 E HA -0.115 4.218 4.350 -0.028 0.000 0.193 129 E C 2.185 178.672 176.600 -0.188 0.000 0.989 129 E CA 0.971 57.356 56.400 -0.025 0.000 0.800 129 E CB -0.254 29.464 29.700 0.030 0.000 0.746 129 E HN 0.546 nan 8.360 nan 0.000 0.452 130 A N 0.782 123.498 122.820 -0.174 0.000 1.902 130 A HA -0.253 4.050 4.320 -0.028 0.000 0.217 130 A C 2.120 179.563 177.584 -0.235 0.000 1.181 130 A CA 1.785 53.683 52.037 -0.231 0.000 0.623 130 A CB -0.610 18.302 19.000 -0.147 0.000 0.818 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 Q N -0.135 119.572 119.800 -0.156 0.000 2.050 131 Q HA -0.036 4.287 4.340 -0.028 0.000 0.202 131 Q C 2.098 178.009 176.000 -0.148 0.000 0.980 131 Q CA 2.232 57.959 55.803 -0.126 0.000 0.840 131 Q CB -0.682 28.010 28.738 -0.077 0.000 0.898 131 Q HN 0.556 nan 8.270 nan 0.000 0.424 132 A N 0.466 123.199 122.820 -0.144 0.000 1.933 132 A HA -0.205 4.098 4.320 -0.028 0.000 0.218 132 A C 2.073 179.495 177.584 -0.269 0.000 1.175 132 A CA 1.748 53.730 52.037 -0.091 0.000 0.628 132 A CB -0.586 18.461 19.000 0.078 0.000 0.814 132 A HN 0.389 nan 8.150 nan 0.000 0.444 133 K N -0.068 119.901 120.400 -0.718 0.000 2.025 133 K HA -0.174 4.129 4.320 -0.028 0.000 0.207 133 K C 2.186 178.537 176.600 -0.415 0.000 1.049 133 K CA 1.701 57.368 56.287 -1.033 0.000 0.933 133 K CB -0.208 31.511 32.500 -1.302 0.000 0.714 133 K HN 0.445 nan 8.250 nan 0.000 0.438 134 K N 1.000 121.219 120.400 -0.303 0.000 2.103 134 K HA -0.175 4.128 4.320 -0.028 0.000 0.207 134 K C 1.190 177.726 176.600 -0.107 0.000 1.048 134 K CA 1.871 58.055 56.287 -0.171 0.000 0.930 134 K CB 0.060 32.478 32.500 -0.138 0.000 0.716 134 K HN 0.242 nan 8.250 nan 0.000 0.444 135 E N 0.464 120.608 120.200 -0.095 0.000 2.502 135 E HA -0.012 4.321 4.350 -0.028 0.000 0.194 135 E C -0.511 176.085 176.600 -0.007 0.000 1.062 135 E CA 0.019 56.394 56.400 -0.042 0.000 0.867 135 E CB 0.214 29.895 29.700 -0.032 0.000 0.888 135 E HN 0.188 nan 8.360 nan 0.000 0.510 136 K N 0.900 121.301 120.400 0.001 0.000 3.071 136 K HA -0.201 4.103 4.320 -0.028 0.000 0.262 136 K C -0.431 176.233 176.600 0.107 0.000 0.977 136 K CA 0.184 56.525 56.287 0.089 0.000 0.721 136 K CB -1.395 31.139 32.500 0.058 0.000 1.293 136 K HN 0.302 nan 8.250 nan 0.000 0.475 137 L N 1.281 122.579 121.223 0.125 0.000 2.331 137 L HA 0.056 4.379 4.340 -0.028 0.000 0.278 137 L C 1.346 178.181 176.870 -0.058 0.000 1.106 137 L CA 0.081 54.949 54.840 0.047 0.000 0.824 137 L CB 0.495 42.576 42.059 0.037 0.000 1.142 137 L HN 0.407 nan 8.230 nan 0.000 0.443 138 N N 2.726 121.293 118.700 -0.223 0.000 1.366 138 N HA -0.407 4.316 4.740 -0.028 0.000 0.141 138 N C 1.258 176.173 175.510 -0.992 0.000 0.460 138 N CA 2.534 55.178 53.050 -0.678 0.000 1.090 138 N CB -0.726 37.303 38.487 -0.763 0.000 1.396 138 N HN 0.638 nan 8.380 nan 0.000 0.443 139 I N -0.021 119.827 120.570 -1.203 0.000 2.381 139 I HA -0.244 3.909 4.170 -0.028 0.000 0.255 139 I C 1.618 177.373 176.117 -0.603 0.000 1.140 139 I CA 1.623 62.393 61.300 -0.884 0.000 1.404 139 I CB -0.369 37.077 38.000 -0.923 0.000 1.075 139 I HN 0.415 nan 8.210 nan 0.000 0.433 140 W N 0.476 121.660 121.300 -0.192 0.000 3.345 140 W HA 0.138 4.783 4.660 -0.025 0.000 0.282 140 W C 1.544 178.030 176.519 -0.054 0.000 1.302 140 W CA -0.575 56.713 57.345 -0.095 0.000 1.724 140 W CB -0.329 29.072 29.460 -0.098 0.000 1.104 140 W HN -0.136 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.756 115.700 0.094 0.000 2.498 141 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 141 S CA 0.000 58.264 58.200 0.106 0.000 1.107 141 S CB 0.000 63.282 63.200 0.137 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517